diff --git "a/example-data/liu23-abau-1000.csv" "b/example-data/liu23-abau-1000.csv"
--- "a/example-data/liu23-abau-1000.csv"
+++ "b/example-data/liu23-abau-1000.csv"
@@ -1,1001 +1,11 @@
-Name,SMILES,Mean,id,smiles,inchikey,pubchem_id,mwt,clogp,tpsa
-BRD-K37015376,O=C(N[C@@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)C1CCOCC1,1.085274508,10007824,O=C(N[C@@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)C1CCOCC1,INOAIBAAQYWPCB-RCCFBDPRSA-N,54639858.0,422.2529201879999,0.8810999999999991,118.73000000000002
-BRD-K53797291,CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C,0.908936353,10022636,CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C,YHBHFYCRYPGHOF-STSQHVNTSA-N,54622822.0,507.220320408,3.3111000000000024,99.18
-NADIFLOXACIN,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,0.15333,10033206,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,JYJTVFIEFKZWCJ-UHFFFAOYSA-N,4410.0,360.148535372,2.3071,82.77000000000001
-BRD-K64283867,O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)N1CCOCC1,0.813169327,10034391,O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)N1CCOCC1,VXHQKWZINWSVBF-LGCHTUQSSA-N,54648425.0,506.1523004239999,1.8698,114.4
-HALAZONE,O=C(O)c1ccc(S(=O)(=O)N(Cl)Cl)cc1,0.988995,10040046,O=C(O)c1ccc(S(=O)(=O)N(Cl)Cl)cc1,XPDVQPODLRGWPL-UHFFFAOYSA-N,3552.0,268.93163400000003,1.6831,74.67999999999999
-ERGOSTEROL ACETATE,CC(=O)OC1CCC2(C)C(=CC=C3C2CCC2(C)C3CCC2C(C)/C=C/C(C)C(C)C)C1(C)C,1.3142,10058163,CC(=O)OC1CCC2(C)C(=CC=C3C2CCC2(C)C3CCC2C(C)/C=C/C(C)C(C)C)C1(C)C,NZNSOPHQRHNYSM-UHFFFAOYSA-N,4035379.0,466.38108084,8.537700000000006,26.3
-BRD-A09994978,NNC(=O)[C@@H]1C(c2ccccc2)[C@H]1C(=O)NN,0.995020065,10073123,NNC(=O)[C@@H]1C(c2ccccc2)[C@H]1C(=O)NN,VOUQHYYGUTYYKN-RKDXNWHRSA-N,6923999.0,234.111675688,-1.0039999999999991,110.24
-BRD-A52877146,CC[C@@H](C)C(=O)O[C@H]1[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@](C)(C2=O)[C@@H](CC(=O)OC)C1(C)C,1.084459319,10087749,CC[C@@H](C)C(=O)O[C@H]1[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@](C)(C2=O)[C@@H](CC(=O)OC)C1(C)C,OVTKCGJIOHGDAN-WAMPHMLXSA-N,,554.287968304,5.752800000000006,109.11
-BRD-K66187822,O=C(CN1CCOCC1)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2F)O[C@@H]1CO,1.14220555,10087846,O=C(CN1CCOCC1)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2F)O[C@@H]1CO,OCKURQXTXDTUJZ-KBAYOESNSA-N,54639368.0,459.1839348999999,-0.1489999999999977,117.20000000000002
-BRD-K70314470,CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)N(CC)CC)CC2)CC1,1.119442475,10090892,CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)N(CC)CC)CC2)CC1,AGFJICQANHQZIQ-UHFFFAOYSA-N,3239360.0,404.209341124,0.5857000000000023,90.46999999999998
-COUMOPHOS,CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1,0.9332,10102264,CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1,BXNANOICGRISHX-UHFFFAOYSA-N,2871.0,362.0144589219999,4.431120000000004,57.900000000000006
-BRD-K84429810,CCOC(=O)CC1=NNC(=N)SC1,0.96049723,10132006,CCOC(=O)CC1=NNC(=N)SC1,SKISAONJDMZROQ-UHFFFAOYSA-N,431905.0,201.057197592,0.5667699999999998,74.53999999999999
-BRD-K02369635,COc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)O[C@]3(C(=O)N(Cc4ccc(N5CCC5=O)cc4)c4ccccc43)[C@H]2C)cc1,0.7853731,10154195,COc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)O[C@]3(C(=O)N(Cc4ccc(N5CCC5=O)cc4)c4ccccc43)[C@H]2C)cc1,URSKOVULNBZBSP-ABYFOEMBSA-N,23806811.0,729.323412754,5.530600000000005,99.61999999999998
-BRD-K39405645,Cn1cnc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)Nc3ccccc3)O[C@H]2CO)c1,0.980768711,10158444,Cn1cnc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)Nc3ccccc3)O[C@H]2CO)c1,ULZZZJUUNXPIRT-JYJNAYRXSA-N,54644662.0,408.146740868,0.6356999999999993,122.55
-BRD-K68350818,O=C(CS)NCCCCCNC(=O)[C@H]1C[C@H]2C(=O)NCC(=O)N2[C@H]1c1cccc(OCCO)c1,0.840703049,10170706,O=C(CS)NCCCCCNC(=O)[C@H]1C[C@H]2C(=O)NCC(=O)N2[C@H]1c1cccc(OCCO)c1,WCGYKRRTQNZIJN-WFXMLNOXSA-N,23806107.0,492.204255744,-0.2217999999999975,137.07
-BOLDINE,COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C,0.94046,10185945,COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C,LZJRNLRASBVRRX-UHFFFAOYSA-N,248507.0,327.14705815200006,2.867100000000001,62.16
-BRD-K21771449,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1,0.97824677,10185981,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1,XRXVGTRBMNTJPS-FIKGOQFSSA-N,44494070.0,513.181267804,1.7766999999999993,117.86
-BRD-K64029871,O=C(NCCC1=CCCCC1)c1sc2ccccc2c1Cl,1.031864932,10230583,O=C(NCCC1=CCCCC1)c1sc2ccccc2c1Cl,DBVBUNSBZFMHNP-UHFFFAOYSA-N,681322.0,319.079762876,5.175000000000003,29.1
-BRD-K75571073,CCn1c(=S)ccc2ccccc21,1.109987167,10231859,CCn1c(=S)ccc2ccccc21,VLTARJPKMNCLCX-UHFFFAOYSA-N,5052480.0,189.061220352,3.390690000000002,4.93
-BRD-K74596982,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)N[C@@H]1CCN(Cc2ccccc2)C1,1.029757836,10249326,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)N[C@@H]1CCN(Cc2ccccc2)C1,IAYWLRNWEIWCBL-UXLGTYSXSA-N,54659923.0,577.201334552,2.4188,108.41
-BRD-A21402098,CC[C@@H](CO)NC(=O)c1ccc(N)cc1,1.013810638,10283502,CC[C@@H](CO)NC(=O)c1ccc(N)cc1,GAMWLCYIWNUQSS-JTQLQIEISA-N,797112.0,208.121177752,0.7695000000000001,75.35
-CARAZOLOL,CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12,0.92274,10283535,CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12,BQXQGZPYHWWCEB-UHFFFAOYSA-N,71739.0,298.168127944,3.0588000000000006,57.28
-BRD-K53720386,O=C(N[C@@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)C1CCOCC1,0.999190833,10291082,O=C(N[C@@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)C1CCOCC1,INOAIBAAQYWPCB-KZNAEPCWSA-N,54639860.0,422.2529201879999,0.8810999999999991,118.73000000000002
-BRD-A00134384,N#C[C@H](N)c1ccc(Cl)cc1,0.998012487,10300887,N#C[C@H](N)c1ccc(Cl)cc1,JAUKOLRHHAJVST-QMMMGPOBSA-N,28699886.0,166.029775904,1.86338,49.81
-VINCAMINE,CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@](O)(C(=O)OC)C1)[C@@H]32,0.93284,10320646,CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@](O)(C(=O)OC)C1)[C@@H]32,RXPRRQLKFXBCSJ-HLAWJBBLSA-N,637570.0,354.1943426919999,2.952500000000001,54.7
-BRD-K33005991,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NC1CCC1,0.981204367,10321777,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NC1CCC1,CTCPSWIUXSZTMR-YDZRNGNQSA-N,54658423.0,403.210721028,0.8898999999999995,100.99
-BRD-K68001042,O=C(CN1CCOCC1)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](CO)O1,1.104560075,10365428,O=C(CN1CCOCC1)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](CO)O1,GSQYQSMPSCYPFS-WDSOQIARSA-N,54643362.0,475.1543843599999,0.3653000000000022,117.20000000000002
-BRD-K18547292,O=C(NCc1csnn1)c1csnn1,0.912790045,10368294,O=C(NCc1csnn1)c1csnn1,YVSWXSBRWPISCI-UHFFFAOYSA-N,60173712.0,226.99355178,0.3196,80.66000000000001
-BRD-K37708444,O=C(C[C@@H]1C=C[C@@H](NC(=O)c2cccnc2)[C@@H](CO)O1)NCc1ccncn1,0.892501107,10371711,O=C(C[C@@H]1C=C[C@@H](NC(=O)c2cccnc2)[C@@H](CO)O1)NCc1ccncn1,IRXKKCPKACPSJV-GVDBMIGSSA-N,53382641.0,383.1593541520001,-0.0075999999999993,126.33
-BRD-K03006118,CC(C)c1ccc2[nH]c(=O)c(CCN)cc2c1,1.018991246,10392637,CC(C)c1ccc2[nH]c(=O)c(CCN)cc2c1,SLEKJGWRVYHWGK-UHFFFAOYSA-N,24265218.0,230.141913196,2.1527000000000003,58.88
-BRD-K83378153,CCc1nn(C)c2c(=O)c(=O)c2n(C)[nH]1,1.149910071,10396440,CCc1nn(C)c2c(=O)c(=O)c2n(C)[nH]1,XWOYRLVZSLUXTQ-UHFFFAOYSA-N,2826617.0,208.096025624,-0.4773000000000002,72.68
-BRD-K32163723,O=C(N[C@@H]1CC[C@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1ccc2c(c1)OCO2,1.117723472,10397418,O=C(N[C@@H]1CC[C@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1ccc2c(c1)OCO2,QGLUNKSPMGXQAS-RKVPGOIHSA-N,54642426.0,406.1740011719999,0.3025000000000005,106.56000000000002
-BRD-K54185445,O=C(C[C@@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCCc1ccncc1,1.000492509,10399077,O=C(C[C@@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCCc1ccncc1,VZOOIERTWAZELN-GBESFXJTSA-N,60186087.0,418.22162006,-0.7366999999999957,113.02
-BRD-K92700781,O=C(CN1CCOCC1)NCC[C@@H]1CC[C@@H](NC(=O)c2ccccc2F)[C@@H](CO)O1,1.011328706,10413505,O=C(CN1CCOCC1)NCC[C@@H]1CC[C@@H](NC(=O)c2ccccc2F)[C@@H](CO)O1,MSXVOGFBDSGFQQ-KFKAGJAMSA-N,54640460.0,423.21694928,0.3025000000000029,100.13
-BRD-K41963988,NCCc1nnc2n1CCCCC2,0.987834327,10423215,NCCc1nnc2n1CCCCC2,DDBDAGJRFYTMCK-UHFFFAOYSA-N,16370764.0,180.13749651199998,0.5056999999999992,56.73
-BRD-K93001651,C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1c1cccc(OCCO)c1,1.112529231,10426744,C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1c1cccc(OCCO)c1,RGRXNMWANVWRAZ-MLCQCVOFSA-O,23748534.0,487.29149676809,0.9231000000000028,99.18
-BRD-K64670919,C=CCN1C(=O)[C@]2(O[C@H](CCn3cc([C@H](O)c4ccccc4)nn3)[C@@H]([Si](C)(C)c3ccc(OC)cc3)[C@@H]2C)c2cc(N3C(=O)c4cccc5cccc3c45)ccc21,1.150591527,10447668,C=CCN1C(=O)[C@]2(O[C@H](CCn3cc([C@H](O)c4ccccc4)nn3)[C@@H]([Si](C)(C)c3ccc(OC)cc3)[C@@H]2C)c2cc(N3C(=O)c4cccc5cccc3c45)ccc21,YTRQDACFNXNEIT-KAGUHJDCSA-N,23806197.0,775.3189960700001,7.652400000000009,110.02
-BRD-K93116153,CC(=O)Oc1cncc(C(=O)O)c1,1.032280218,10449319,CC(=O)Oc1cncc(C(=O)O)c1,UBYMGSCOQGPLSA-UHFFFAOYSA-N,770216.0,181.037507704,0.7051000000000001,76.49
-beta-AMYRIN ACETATE,CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C2C4CC(C)(C)CC[C@]4(C)CC[C@]23C)C1(C)C,1.1516,10471095,CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C2C4CC(C)(C)CC[C@]4(C)CC[C@]23C)C1(C)C,UMRPOGLIBDXFNK-PLIKLMKUSA-N,6708527.0,468.396730904,8.739700000000004,26.3
-BRD-K75065750,C[C@H](NC(=O)C[C@@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1,0.972532847,10474845,C[C@H](NC(=O)C[C@@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1,VZQKOZAJNGTVKC-FRYIKTPZSA-N,54639695.0,419.242021156,0.6108000000000029,100.13
-BRD-K04695623,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,1.024197361,10476529,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,FXIXTIXYCSOXIT-LWPQGVMLSA-N,44491899.0,646.246120556,5.033200000000005,137.51
-BRD-K45497141,C=C1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12,1.056557954,10492959,C=C1[C@@H]2[C@H]3OC(=O)[C@@H](C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC(=C)[C@@H]2C[C@@H]1O,FPYNOEOJFQHIMK-ARUCPLGTSA-N,14138152.0,426.1889825399999,-1.1376999999999988,145.91000000000005
-BETA-AMINOALANINE HYDROCHLORIDE,Cl.NCC(N)C(=O)O,0.8513,10496394,Cl.NCC(N)C(=O)O,SKWCZPYWFRTSDD-UHFFFAOYSA-N,108638.0,140.035255208,-1.2211999999999998,89.34
-BRD-K23342067,O=C(/C=N/O)NCc1ccccn1,0.951039598,10510601,O=C(/C=N/O)NCc1ccccn1,ADNIFHUWOXIBSN-UHFFFAOYSA-N,6620975.0,179.069476528,0.1577999999999995,74.58
-BRD-K35344430,CC(C)(C)OC(=O)CC[C@@]12N=C(c3ccc(OCCCO)cc3)O[C@@H]1c1ccccc1CN(C(=O)c1ccccc1)C2=O,1.057565917,10511605,CC(C)(C)OC(=O)CC[C@@]12N=C(c3ccc(OCCCO)cc3)O[C@@H]1c1ccccc1CN(C(=O)c1ccccc1)C2=O,FFLALQQQRGJVMG-ANHUGMMASA-N,24868682.0,584.2522514919999,5.009200000000005,114.73
-BRD-K27654333,Cc1ccc2nc(-c3ccco3)[nH]c2c1,0.925806932,10514654,Cc1ccc2nc(-c3ccco3)[nH]c2c1,SQVLGUPUTLPOAE-UHFFFAOYSA-N,924807.0,198.07931294,3.1313200000000005,41.82
-THIAMINE HYDROCHLORIDE,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cl.[Cl-],0.909425,10519560,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cl.[Cl-],DPJRMOMPQZCRJU-UHFFFAOYSA-M,6202.0,336.057837556,-1.9664599999999972,75.91
-BRD-K90898132,O=C(N[C@H]1C=C[C@@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1ccccn1,1.110393618,10522993,O=C(N[C@H]1C=C[C@@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1ccccn1,WPGQEWJIWPMTIT-DZKIICNBSA-N,54643412.0,361.163770836,-0.2551999999999983,100.99
-BRD-K36308515,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)COC)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,0.923632044,10552272,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)COC)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,HTWKYBZTZQPUAC-ZWOKBUDYSA-N,54629824.0,468.193022364,0.5579000000000016,105.61
-BENZYLHYDRAZINE HYDROCHLORIDE,Cl.NNCc1ccccc1,0.94701,10557143,Cl.NNCc1ccccc1,PRBLRLQZOKOQCQ-UHFFFAOYSA-N,14084.0,158.061076032,1.0717,38.05
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-BRD-K70645061,C=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)[C@@H]3C[C@@H]4C(=O)N[C@@H](CC(C)C)C(=O)N4[C@@H]3c3cccc(OCCO)c3)cc2)[C@]12C(=O)Nc1ccccc12,0.896449502,11061170,C=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)[C@@H]3C[C@@H]4C(=O)N[C@@H](CC(C)C)C(=O)N4[C@@H]3c3cccc(OCCO)c3)cc2)[C@]12C(=O)Nc1ccccc12,NWRSATNXDKVGQS-MNNCGDCDSA-N,24868984.0,1002.405123296,6.482800000000008,199.34
-BRD-K84710925,C=c1ccc(S(=O)(=O)N2CCCC2)cc1=C1NN=C2c3ccccc3C(C)=NN21,1.013910368,11071265,C=c1ccc(S(=O)(=O)N2CCCC2)cc1=C1NN=C2c3ccccc3C(C)=NN21,QZNBAXZQLKUVCC-UHFFFAOYSA-N,,407.14159591200007,0.9517000000000002,77.36999999999999
-EVERNINIC ACID,COc1cc(C)c(C(=O)O)c(O)c1,0.974745,11085144,COc1cc(C)c(C(=O)O)c(O)c1,QUCZMUVAQHIOID-UHFFFAOYSA-N,586575.0,182.0579088,1.40742,66.76
-BRD-M95218988,CI.O=C(COc1ccc(Cl)cc1Cl)OC[C@H]1CCCN2CCCC[C@@H]12,0.946230313,11085693,CI.O=C(COc1ccc(Cl)cc1Cl)OC[C@H]1CCCN2CCCC[C@@H]12,DWPVIDHSUJKTEY-CACIRBSMSA-N,,513.033447052,5.231100000000005,38.77
-BRD-K02638333,COc1ccc(CSCCN)cc1Cl,0.936154472,11090784,COc1ccc(CSCCN)cc1Cl,QDTJGXWBKVEEBS-UHFFFAOYSA-N,649487.0,231.048462748,2.5405,35.25
-LOMUSTINE,O=NN(CCCl)C(=O)NC1CCCCC1,1.28335,11096052,O=NN(CCCl)C(=O)NC1CCCCC1,GQYIWUVLTXOXAJ-UHFFFAOYSA-N,3950.0,233.093104432,2.250900000000001,61.77
-BRD-K22103928,Cc1cc(-c2ccc3ccccc3n2)nc2ccc3ccccc3c12,0.909905387,11099447,Cc1cc(-c2ccc3ccccc3n2)nc2ccc3ccccc3c12,WSKHVYBKXPFYQZ-UHFFFAOYSA-N,1398176.0,320.131348512,5.9116200000000045,25.78
-BRD-A84364138,O=C(NCc1ccncc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(F)cc1,0.910565851,11105851,O=C(NCc1ccncc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(F)cc1,KLWCRZMLLCFZDJ-MRXNPFEDSA-N,41092779.0,422.106018928,0.0003000000000004,117.7
-BRD-K53416304,CC1(C)CO[C@@H](CC(=O)O)CN1,0.849507311,11135919,CC1(C)CO[C@@H](CC(=O)O)CN1,SEYCKMQSPUVYEF-LURJTMIESA-N,5311429.0,173.10519334,0.2280999999999999,58.56
-BRD-K40992111,O=C1NCCc2c(O)cccc21,1.000453348,11143458,O=C1NCCc2c(O)cccc21,CMNQIVHHHBBVSC-UHFFFAOYSA-N,13236663.0,163.063328528,0.6780999999999999,49.33
-BRD-K19013033,COc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N3CCC[C@H]3CO)O[C@@]3(C(=O)N(Cc4cccc(N5C(=O)COc6ccccc65)c4)c4ccccc43)[C@@H]2C)cc1,1.067990376,11150030,COc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N3CCC[C@H]3CO)O[C@@]3(C(=O)N(Cc4cccc(N5C(=O)COc6ccccc65)c4)c4ccccc43)[C@@H]2C)cc1,PFIVBTGQNUWQDH-XTSQBJAKSA-N,23748761.0,745.3183273739999,5.888500000000006,108.84999999999998
-CANDICIDIN,CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC(O)C(C(=O)O)C(O)CC(=O)CC(O)CC(O)CC(O)CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1,1.1254,11167908,CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC(O)C(C(=O)O)C(O)CC(=O)CC(O)CC(O)CC(O)CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1,OPGSFDUODIJJGF-IBQISEJLSA-N,168313480.0,1108.571913848,3.612400000000005,364.22
-BRD-K42915975,CC(=O)c1ccc2ccccc2c1O,0.977171941,11187182,CC(=O)c1ccc2ccccc2c1O,JBGJVMVWYWUVOW-UHFFFAOYSA-N,69733.0,186.06807956,2.7480000000000016,37.3
-BRD-K53156299,O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2F)[C@@H](CO)O1)NCCCN1CCOCC1,0.887557021,11190808,O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2F)[C@@H](CO)O1)NCCCN1CCOCC1,UJHVJOLUCVEDGK-BHIYHBOVSA-N,54641264.0,473.199584964,0.2411000000000009,117.2
-BRD-K93697231,O=C(C[C@@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCCN1CCOCC1,1.015330212,11200157,O=C(C[C@@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCCN1CCOCC1,JNAWISBSOJGFKT-UFYCRDLUSA-N,54640028.0,432.237270124,-0.3465999999999969,113.02
-RITONAVIR,CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,0.94123,11200387,CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,NCDNCNXCDXHOMX-XGKFQTDJSA-N,392622.0,720.3127606359999,5.905200000000005,145.77999999999997
-BRD-A74507583,NC(=O)NC(=O)C[C@H]1Nc2ccccc2NC1=O,1.008039898,11213726,NC(=O)NC(=O)C[C@H]1Nc2ccccc2NC1=O,ANLVFPPLYKNAPK-MRVPVSSYSA-N,7066216.0,248.090940244,0.0041999999999991,113.32
-BRD-K02442093,CO[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1,0.7262893,11218623,CO[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1,KNLROJRONDBMAV-JLHGSKIFSA-N,54649218.0,536.1217845799999,2.822400000000001,104.22
-BRD-K20147222,CC(C)(C)NC(=O)C[n+]1cccc(/C=N/O)c1,0.945178885,11264471,CC(C)(C)NC(=O)C[n+]1cccc(/C=N/O)c1,GPZJVJJUBGTEGK-UHFFFAOYSA-O,4329289.0,236.13935323609,0.6968999999999997,65.57000000000001
-PHYSOSTIGMINE,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,1.062705,11273721,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,PIJVFDBKTWXHHD-HIFRSBDPSA-N,5983.0,275.163376912,1.7739,44.81
-CANTHAXANTHIN (euglenanone),CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C)C(C)(C)CCC1=O,0.90483,11278372,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C)C(C)(C)CCC1=O,FDSDTBUPSURDBL-UHFFFAOYSA-N,10580.0,564.3967309039999,10.96379999999999,34.14
-BRD-K29336901,COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)N4CCN(C)CC4)CC[C@@H]32)c1,0.967173748,11282042,COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)N4CCN(C)CC4)CC[C@@H]32)c1,QRNOCFVGTMPGIX-OZROYSPXSA-N,53382791.0,497.21957146000005,0.1573000000000024,108.85
-BRD-K80684056,C[C@]12C(=O)OC(=O)[C@@]1(C)[C@@H]1CC[C@H]2O1,1.096611841,11288785,C[C@@]12C(=O)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1,DHZBEENLJMYSHQ-XCVPVQRUSA-N,5944.0,196.073558864,0.6436,52.60000000000001
-BRD-K81946387,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)c1ccccn1,0.713222436,11293509,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)c1ccccn1,MVVVHRUOCXTXIN-IZVMNLJQSA-N,54624415.0,551.18902028,3.1613000000000024,100.04
-BRD-K28912512,NC(=O)c1cccnc1,1.020210295,11295312,NC(=O)c1cccnc1,DFPAKSUCGFBDDF-UHFFFAOYSA-N,936.0,122.048012812,0.1805000000000001,55.98
-BRD-K01229041,NCCOc1ccccc1Cc1ccccc1,0.744690274,11297172,NCCOc1ccccc1Cc1ccccc1,NKYTYTLACSUEFK-UHFFFAOYSA-N,2061019.0,227.131014164,2.6149000000000004,35.25
-LIDOCAINE HYDROCHLORIDE,CCN(CC)CC(=O)Nc1c(C)cccc1C.Cl,0.96966,11324159,CCN(CC)CC(=O)Nc1c(C)cccc1C.Cl,IYBQHJMYDGVZRY-UHFFFAOYSA-N,6314.0,270.149891036,3.005540000000002,32.34
-BRD-K37615544,Cc1ccc(S(=O)(=O)NCCC(=O)O)cc1,1.04757944,11326762,Cc1ccc(S(=O)(=O)NCCC(=O)O)cc1,PPDKUGSOVUQARL-UHFFFAOYSA-N,266802.0,243.056528896,0.7480199999999997,83.47
-DISOPYRAMIDE PHOSPHATE,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C.O=P(O)(O)O,1.1751,11334982,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C.O=P(O)(O)O,CGDDQFMPGMYYQP-UHFFFAOYSA-N,30928.0,437.2079577539999,2.4333000000000014,136.98
-BRD-K66650972,C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)CC=CC[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0.771826931,11345811,C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)CC=CC[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,LTIGQXAZCWNCKZ-GVXSCFBNSA-N,,510.25300044,3.4097000000000017,95.94
-QUINETHAZONE,CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1,1.029705,11349361,CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1,AGMMTXLNIQSRCG-UHFFFAOYSA-N,6307.0,289.028789924,0.8788000000000005,101.29
-BRD-K87109513,CCNC(=O)C[C@H]1CC[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1,0.858368568,11350471,CCNC(=O)C[C@H]1CC[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1,KKMDXYRRDMKCFC-RDBSUJKOSA-N,54644403.0,328.199821996,-0.036099999999999,96.89
-BRD-K75299526,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3cccc(C(F)(F)F)c3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1,1.127983862,11355174,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3cccc(C(F)(F)F)c3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1,ARYSVEJQQLSJHP-JVAKCPTJSA-N,44537775.0,682.1839681480001,5.472500000000005,128.28
-CEFMETAZOLE SODIUM,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CSC21.[Na+],0.93894,11356724,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CSC21.[Na+],BITQGIOJQWZUPL-LDCKTULKSA-M,23682223.0,493.0272738920001,-5.059019999999996,166.15999999999997
-BRD-K32066553,CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2OC[C@@H](C)N(C(=O)Nc2c(C)noc2C)C[C@H]1C,1.007227248,11362834,CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2OC[C@@H](C)N(C(=O)Nc2c(C)noc2C)C[C@H]1C,YVANROYHCNRIDZ-KABRZNFWSA-N,54636519.0,612.2463105840001,5.626940000000005,138.27
-BRD-K94424653,Cc1c2occ(C(C)(C)C)c2cc2c3c(c(=O)oc12)CCCC3,1.013506242,11389371,Cc1c2occ(C(C)(C)C)c2cc2c3c(c(=O)oc12)CCCC3,BICXVIJTUDKKRX-UHFFFAOYSA-N,907297.0,310.156894564,5.023920000000004,43.35
-BRD-K95350479,CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2)cc1,1.120400924,11403669,CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2)cc1,XYOJTARBLJIDAK-UHFFFAOYSA-N,6621534.0,420.146740868,0.9734200000000004,132.2
-BRD-K85696756,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1,1.19579709,11423578,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1,TWHFELXNCFYGHT-UMQWNRPGSA-N,54626444.0,604.15133512,3.453900000000002,104.22
-BRD-A78882835,COc1ccc(C#Cc2ccc3c(c2)[C@@]2(C(=O)N3C(=O)N[C@@H](C)c3ccccc3)[C@H](c3ccc(OCCO)cc3)N3[C@H](c4ccccc4)[C@H](c4ccccc4)OC(=O)[C@H]3[C@@H]2C(=O)O)cc1,1.346192933,11454242,COc1ccc(C#Cc2ccc3c(c2)[C@@]2(C(=O)N3C(=O)N[C@@H](C)c3ccccc3)[C@H](c3ccc(OCCO)cc3)N3[C@H](c4ccccc4)[C@H](c4ccccc4)OC(=O)[C@H]3[C@@H]2C(=O)O)cc1,NKBWKJKMLSKZOI-LQXTWHARSA-N,,867.3155800200001,7.687000000000009,154.94
-CARSALAM,O=c1[nH]c(=O)c2ccccc2o1,0.835255,11462989,O=c1[nH]c(=O)c2ccccc2o1,OAYRYNVEFFWSHK-UHFFFAOYSA-N,16258.0,163.02694302,0.4813000000000001,63.07
-BRD-K31900068,COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H]1C,1.004372582,11467085,COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H]1C,QUVWWXZLNVGVGD-DMPWYTOCSA-N,54632023.0,502.242749428,2.21432,123.44
-BRD-K29991835,COC[C@@H]1CN(C)N=C(C2CC2)O1,1.188729137,11468981,COC[C@@H]1CN(C)N=C(C2CC2)O1,MQVYHCURZMRBCL-QMMMGPOBSA-N,,184.121177752,0.6869000000000001,34.06
-BRD-A25186808,NC[C@H](c1cccc(F)c1)N1CCCCC1,0.831057521,11469331,NC[C@H](c1cccc(F)c1)N1CCCCC1,JQIARQLCOJMLDZ-CYBMUJFWSA-N,30080867.0,222.153226828,2.311400000000001,29.26
-BRD-K91988297,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NCc1ccc(-c2ccccc2)cc1,1.084595285,11478844,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NCc1ccc(-c2ccccc2)cc1,LGPONOAYVPFFDU-WXIAYYLYSA-N,54660615.0,515.242021156,3.204600000000002,100.99
-CHOLINE CHLORIDE,C[N+](C)(C)CCO.[Cl-],1.16745,11482990,C[N+](C)(C)CCO.[Cl-],SGMZJAMFUVOLNK-UHFFFAOYSA-M,6209.0,139.076391748,-3.311099999999997,20.23
-THREONINE (dl),CC(O)C(N)C(=O)O,0.94526,11489026,CC(O)C(N)C(=O)O,AYFVYJQAPQTCCC-UHFFFAOYSA-N,205.0,119.058243148,-1.2208999999999997,83.55
-BRD-A00475490,CNC[C@@H](O)CS(=O)(=O)c1ccccc1,1.015958775,11510952,CNC[C@@H](O)CS(=O)(=O)c1ccccc1,ZRLVQCSCEASCBG-SECBINFHSA-N,28280224.0,229.07726434,0.0405999999999993,66.4
-TRIMETOZINE,COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC,1.25925,11513824,COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC,XWVOEFLBOSSYGM-UHFFFAOYSA-N,12478.0,281.12632270800003,1.1848,57.23
-METAXALONE,Cc1cc(C)cc(OCC2CNC(=O)O2)c1,0.9879,11522885,Cc1cc(C)cc(OCC2CNC(=O)O2)c1,IMWZZHHPURKASS-UHFFFAOYSA-N,15459.0,221.10519334,1.7906399999999998,47.56
-BRD-A28751669,CCC[C@@H](N[C@H]1CCS(=O)(=O)C1)C(=O)O,1.152400774,11522945,CCC[C@@H](N[C@H]1CCS(=O)(=O)C1)C(=O)O,UEPXVYQJUZUWGV-JGVFFNPUSA-N,40473675.0,235.087829024,0.0164000000000005,83.47
-BRD-K56564522,COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@@H]1CO,1.076818598,11524939,COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@@H]1CO,BFZLTXFZYGJCKU-ZMSDIMECSA-N,54644981.0,412.1668076159999,0.7983000000000002,113.96
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-CAPSANTHIN,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,1.0574,16205550,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,VYIRVAXUEZSDNC-YXQOSMAKSA-N,441653.0,584.422945652,9.806299999999997,57.53
-"3,4'-DIHYDROXYFLAVONE",O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12,1.25575,16228121,O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12,GPGOCTLAUAHUQO-UHFFFAOYSA-N,688715.0,254.0579088,2.871200000000001,70.67
-BRD-K72204931,NNC(=O)c1ccc(/C=N\O)nc1,1.140313049,16283450,NNC(=O)c1ccc(/C=N\O)nc1,BJNNYFVNWFYHSH-UHFFFAOYSA-N,135494954.0,180.064725496,-0.5068000000000004,100.6
-BRD-K01779413,C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,0.881925243,16552250,C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,NGIDYOSCADMKPS-CMCWBKRRSA-N,54620508.0,515.209006776,1.2836,120.27
-HOMOSALATE,CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1,1.22355,16640462,CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1,WSSJONWNBBTCMG-UHFFFAOYSA-N,8362.0,262.156894564,3.7638000000000025,46.53
-PIPERIDOLATE HYDROCHLORIDE,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1.Cl,1.2797,16748368,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1.Cl,RBGWCEWDAHDPEH-UHFFFAOYSA-N,8520.0,359.165206752,4.267800000000005,29.54
-COLISTIMETHATE SODIUM,CCC(C)C1NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)CCCCC(C)C)C(C)O)CCNC(=O)C(C(C)O)NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(C(C)CC)NC1=O.[Na+].[Na+].[Na+].[Na+].[Na+],0.15813,16794485,CCC(C)C1NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)CCCCC(C)C)C(C)O)CCNC(=O)C(C(C)O)NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(C(C)CC)NC1=O.[Na+].[Na+].[Na+].[Na+].[Na+],LYQBWQQPMNCRCJ-UHFFFAOYSA-I,5702027.0,1734.521973055999,-25.14350000000004,706.7099999999999
-LINACLOTIDE (1 mg/ml),C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)CSSC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC3=O)C(=O)N2,0.95945,16903644,C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)CSSC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC3=O)C(=O)N2,KXGCNMMJRFDFNR-WDRJZQOASA-N,16158208.0,1525.3899205479993,-5.93920000000003,573.9099999999999
-TEMAZEPAM,CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21,1.3434,17112874,CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21,SEQDDYPDSLOBDC-UHFFFAOYSA-N,5391.0,300.066555336,2.4722,52.900000000000006
-BRD-K45353197,C=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)[C@@H]3C[C@@H]4C(=O)N[C@@H](CC(C)C)C(=O)N4[C@@H]3c3cccc(OCCO)c3)cc2)[C@]12C(=O)Nc1ccc(I)cc12,1.172437824,17145577,C=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)[C@@H]3C[C@@H]4C(=O)N[C@@H](CC(C)C)C(=O)N4[C@@H]3c3cccc(OCCO)c3)cc2)[C@]12C(=O)Nc1ccc(I)cc12,IYKOPPMGXPVMEH-MNNCGDCDSA-N,24868971.0,1128.301771264,7.087400000000009,199.34
-VALINE (L),CC(C)[C@H](N)C(=O)O,1.03864,17197112,CC(C)[C@H](N)C(=O)O,KZSNJWFQEVHDMF-BYPYZUCNSA-N,6287.0,117.078978592,0.0543,63.32000000000001
-BRD-A58677218,Cc1cc(C)n([C@@H](CC(=O)O)C(=O)O)n1,0.962693187,17242553,Cc1cc(C)n([C@@H](CC(=O)O)C(=O)O)n1,HIDNTNUHODANDK-ZETCQYMHSA-N,7047479.0,212.079706864,0.60034,92.42
-TILORONE,CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2,1.04822,17324980,CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2,MPMFCABZENCRHV-UHFFFAOYSA-N,5475.0,410.256942948,4.339200000000004,42.01
-CEFPROZIL,C/C=C\C1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1,1.079135,17485515,C/C=C\C1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1,WDLWHQDACQUCJR-UHFFFAOYSA-N,2646.0,389.104541708,0.7067000000000008,132.96
-BRD-K31036503,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)Cc1cncnc1,0.767774829,17738606,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)Cc1cncnc1,GVDJVSBPXRZCOM-WOVHNISZSA-N,54618572.0,512.245726632,2.9189000000000016,95.86
-CHLORAMBUCIL,O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1,0.941515,17774388,O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1,JCKYGMPEJWAADB-UHFFFAOYSA-N,2708.0,303.07928420800005,3.377900000000002,40.54
-BRD-K68594563,CCCC1CCC(c2ccc(OC(=O)c3ccco3)cc2)CC1,1.210493794,17798575,CCCC1CCC(c2ccc(OC(=O)c3ccco3)cc2)CC1,WHQCOLNUVIKQAU-UHFFFAOYSA-N,3947935.0,312.172544628,5.572700000000005,39.44
-ETHACRIDINE LACTATE,CC(O)C(=O)O.CCOc1ccc2nc3cc(N)ccc3c(N)c2c1,0.92435,18128779,CC(O)C(=O)O.CCOc1ccc2nc3cc(N)ccc3c(N)c2c1,IYLLULUTZPKQBW-UHFFFAOYSA-N,15789.0,343.15320615200005,2.4029,131.69
-BRD-K92484282,CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@H]1C,1.016917405,18168655,CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@H]1C,BDXAOMRZMUOHST-QINHECLXSA-N,54633234.0,484.235555872,0.9523000000000016,108.49
-BRD-A86670755,COc1ccc([C@H]([C@@H](O)Cc2ccccc2)N(CC#C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2ccccc2)[C@@H](Cc2ccccc2)C(OC)OC)cc1,1.399826039,18278542,COc1ccc([C@H]([C@@H](O)Cc2ccccc2)N(CC#C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2ccccc2)[C@@H](Cc2ccccc2)C(OC)OC)cc1,ZUCYDXBLHPIYND-KRDKMEKMSA-N,,817.4162505180002,9.193400000000004,60.390000000000015
-URIDINE,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,0.89932,18883575,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,DRTQHJPVMGBUCF-XVFCMESISA-N,6029.0,244.069536104,-2.8519,124.78
-DICHLORODIPHENYLTRICHLOROETHANE,Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1,1.3386,18929888,Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1,YVGGHNCTFXOJCH-UHFFFAOYSA-N,3036.0,351.914688688,6.495500000000002,0.0
-PREDNISOLONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3[C@@H](O)C[C@@]21C,1.03275,19015746,CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3[C@@H](O)C[C@@]21C,LRJOMUJRLNCICJ-AUGMLKDDSA-N,5702107.0,402.20423868,2.1284,100.90000000000002
-BRD-K59573489,S=c1[nH]nc(C2CCCCC2)[nH]1,1.067038007,19027732,S=c1[nH]nc(C2CCCCC2)[nH]1,WVVOQISRKUBCIG-UHFFFAOYSA-N,692347.0,183.083018416,2.51499,44.47
-BRD-K09444102,O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@H](CO)O1)NCc1cccnc1,1.110080084,19168077,O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@H](CO)O1)NCc1cccnc1,PHEIPYKARIAFSI-ZPNKKQCCSA-N,54646618.0,517.184900204,2.7635000000000005,128.24
-BRD-K03882574,COc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@@H]2CO)cc1,0.71797751,19247053,COc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@@H]2CO)cc1,CUGFMOXJBZJTJZ-DMTNHVFBSA-N,54642972.0,514.213757808,2.5294,105.17
-BRD-K20016490,O=C(C[C@@H]1CC[C@H]2NC[C@H](O)COC[C@@H]2O1)NCCN1CCCC1,0.992675176,19282419,O=C(C[C@@H]1CC[C@H]2NC[C@H](O)COC[C@@H]2O1)NCCN1CCCC1,WKHWBVOQABFDNM-JONQDZQNSA-N,60191489.0,341.23145647200005,-0.5145999999999971,83.06
-BRD-K82825850,c1ccc(-c2nc(-c3cccs3)[nH]c2-c2ccccc2)cc1,1.33415173,19415829,c1ccc(-c2nc(-c3cccs3)[nH]c2-c2ccccc2)cc1,RLJCULGZUPDOJI-UHFFFAOYSA-N,767504.0,302.087769448,5.472200000000004,28.68
-BRD-K06608544,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1ccccc1F,0.864887014,19457793,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1ccccc1F,FWIZYDLOGKLZQB-XMERXJNXSA-N,54622101.0,500.214506756,3.4878000000000027,70.08
-THIOPENTAL SODIUM,CCCC(C)C1(CC)C(=O)N=C([S-])NC1=O.[Na+],1.28675,19526066,CCCC(C)C1(CC)C(=O)N=C([S-])NC1=O.[Na+],AWLILQARPMWUHA-UHFFFAOYSA-M,12832575.0,264.090843064,-1.617699999999997,58.53
-BRD-K29404326,NC[C@@H]1CCCN2CCCC[C@H]12,0.957236727,19526298,NC[C@@H]1CCCN2CCCC[C@H]12,WSBDCEJEINRUML-VHSXEESVSA-N,6358779.0,168.16264864,1.2095999999999998,29.26
-BRD-K52084992,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CC4(O)CCCCCC4)ccc31)[C@H](c1ccc(O)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(N)=O,1.043642123,19620820,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CC4(O)CCCCCC4)ccc31)[C@H](c1ccc(O)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(N)=O,NMSQZVUGPCWRLP-JCHZIMIVSA-N,6730924.0,783.3155800200001,5.762800000000006,168.93
-BRD-K13274470,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)C2CC2)O1)NCc1ccncc1,0.855036432,19672769,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)C2CC2)O1)NCc1ccncc1,NUQLFHMRZBUOFG-YDZRNGNQSA-N,54660531.0,403.210721028,0.6338000000000008,100.99
-BRD-K79309059,CCC(CC)C(=O)N1c2ccccc2Sc2ccccc21,0.737314749,19859695,CCC(CC)C(=O)N1c2ccccc2Sc2ccccc21,ROEGEUDNRNSQJD-UHFFFAOYSA-N,712209.0,297.11873522800005,5.252100000000004,20.31
-BRD-K51272331,CCCNC(=O)N[C@@H]1CC[C@H](CC(=O)N2CCN(C)CC2)O[C@H]1CO,1.057285442,19905432,CCCNC(=O)N[C@@H]1CC[C@H](CC(=O)N2CCN(C)CC2)O[C@H]1CO,XCSADXMQLTVTGS-KFWWJZLASA-N,54639833.0,356.242355504,-0.2317999999999977,94.14
-BRD-K92691255,NCCCCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N[C@@H](CCCCN)C(=O)N2[C@@H]1c1cccc(OCCO)c1,1.013954276,19926219,NCCCCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N[C@@H](CCCCN)C(=O)N2[C@@H]1c1cccc(OCCO)c1,SRKJANGPZVKZOJ-KAOXLYBCSA-N,23919074.0,503.310769412,0.5786000000000053,160.01
-AGARIC ACID,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O,0.94472,20159337,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O,HZLCGUXUOFWCCN-UHFFFAOYSA-N,12629.0,416.2774036199999,4.849000000000004,132.13
-BRD-K44763902,O=C(O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1,0.899335761,20191725,O=C(O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1,JVBXXOACVQIGOP-LQKXBSAESA-N,54658873.0,403.1101012639999,0.5983999999999998,113.37
-BRD-A53420733,COC(=O)C1=CC(CCCO)=C[C@@H](c2cccs2)N(Cc2cccc(OC(F)(F)F)c2)C=C1C(=O)OC,1.025827353,20237966,COC(=O)C1=CC(CCCO)=C[C@@H](c2cccs2)N(Cc2cccc(OC(F)(F)F)c2)C=C1C(=O)OC,TVWONBBEJYIINN-QFIPXVFZSA-N,,537.143293212,5.058800000000005,85.3
-BRD-K79064243,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCc1ccc2c(c1)OCO2,1.025013718,20322642,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCc1ccc2c(c1)OCO2,KBUZLYCMRCBKLA-FPRSRYDQSA-N,54659854.0,518.1722869199999,1.4197999999999995,123.63
-BRD-K45542189,CCN(CC)C(=O)N1CCN(C)CC1,1.021762999,20623291,CCN(CC)C(=O)N1CCN(C)CC1,RCKMWOKWVGPNJF-UHFFFAOYSA-N,3052.0,199.168462292,0.6956,26.790000000000006
-BRD-A46703053,NC(=O)CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O,0.984622248,20776172,NC(=O)CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@@H]2C1,XYQMMYFJLFDKIG-XFFJFQIUSA-N,,234.100442308,-0.3311000000000006,80.47
-BRD-K89691421,CCNC(=O)C[C@@H]1CC[C@H](NC(=O)C2CC2)[C@H](CO)O1,0.908661317,20828728,CCNC(=O)C[C@@H]1CC[C@H](NC(=O)C2CC2)[C@H](CO)O1,BTMFLGLOUFNMEW-SRVKXCTJSA-N,54641257.0,284.173607248,-0.0526999999999992,87.66000000000001
-BRD-K66138690,Cc1c(/C=N/O)sc2ccccc12,0.726995121,20851661,Cc1c(/C=N/O)sc2ccccc12,RABIHPGPFOJBJE-UHFFFAOYSA-N,2824357.0,191.040484908,3.0178200000000004,32.59
-DEOXYCHOLIC ACID,CC(CCC(=O)O)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C,1.039325,20891235,CC(CCC(=O)O)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C,KXGVEGMKQFWNSR-XBEHKFBISA-N,6708651.0,392.29265976,4.477900000000005,77.76
-BRD-K35092073,C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCO)O[C@]12C(=O)N(Cc1ccccc1)c1ccc(N3C(=O)c4ccccc4Oc4ccccc43)cc12,0.865897959,21086293,C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCO)O[C@]12C(=O)N(Cc1ccccc1)c1ccc(N3C(=O)c4ccccc4Oc4ccccc43)cc12,DPAVEUGBIKCYPH-BDWVRDEWSA-N,23749474.0,622.22992697,7.475000000000008,79.31000000000002
-BRD-K44104882,Nn1c(CO)nc2ccccc21,0.889263304,21091022,Nn1c(CO)nc2ccccc21,GQCGAPROHSUSKN-UHFFFAOYSA-N,596015.0,163.074561908,0.2423999999999996,64.07
-BRD-K29253390,COC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2cn(C)cn2)O1,1.093307681,21366917,COC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2cn(C)cn2)O1,HDTRYUIMSWCRLO-RFQIPJPRSA-N,54657549.0,403.14132114,-0.7187999999999988,120.19000000000004
-BRD-K12640401,NCCCCCNC(=O)[C@H]1C[C@H]2C(=O)NCC(=O)N2[C@H]1c1cccc(OCCO)c1,1.078433062,21373723,NCCCCCNC(=O)[C@H]1C[C@H]2C(=O)NCC(=O)N2[C@H]1c1cccc(OCCO)c1,NTSDWNFNSJHUNM-LNLFQRSKSA-N,23834874.0,418.2216200599999,-0.3090999999999974,133.98999999999998
-BRD-K96986781,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCCN1CCCCC1,0.889431893,21404929,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCCN1CCCCC1,QDBHDTVABPFXGM-PABCKOPISA-N,60188447.0,529.201334552,1.6302000000000003,108.41
-BRD-A14484506,C[C@@H](N)c1cnn(-c2ccc(F)cc2)c1,1.025066541,21416716,C[C@@H](N)c1cnn(-c2ccc(F)cc2)c1,ADCLBVAKXCZNJM-MRVPVSSYSA-N,25755309.0,205.101525604,2.0311,43.84
-BRD-K86900291,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2csc3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1,1.068754867,21520183,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2csc3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1,UBLIZOJZBMXEFU-KCWXNJEJSA-N,16745417.0,525.1722273439999,5.517000000000006,96.47
-BRD-K70861166,Cc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccc5c(c4)OCO5)CC[C@H]32)cc1,1.035221734,21539085,Cc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccc5c(c4)OCO5)CC[C@H]32)cc1,HNAQDDNENYJUKU-JBAWTIAASA-N,54657809.0,532.187936984,1.7282199999999992,123.63000000000002
-BRD-K73603485,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@H]1CN(C)C(=O)C1CCCCC1,0.903667913,21634866,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)C2CCCCC2)Oc2ncc(C#CC3(O)CCCC3)cc2C1=O,WVVFAFJPTOFXFL-BKSPAHHJSA-N,54630188.0,511.304621412,2.9970000000000008,103.2
-BRD-K92314879,COC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2C)O1,1.058659941,21695547,COC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2C)O1,AEGOTLNKKIEKGQ-VVLHAWIVSA-N,54659154.0,413.150823204,0.8561199999999998,102.37000000000002
-"3,7-DIHYDROXYFLAVONE",O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12,0.96201,21870030,O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12,UWQJWDYDYIJWKY-UHFFFAOYSA-N,5393152.0,254.0579088,2.871200000000001,70.67
-BRD-K95048194,CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)Cc2ccccn2)C[C@@H]1C,1.02530029,21906635,CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)Cc2ccccn2)C[C@@H]1C,HCZWFODQKFSZHJ-OSWQYVSFSA-N,54632533.0,508.268570252,3.0054000000000007,101.07
-BRD-K66703091,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3cccnc3)cnc2O[C@H]1CN(C)Cc1ccc(F)cc1,0.945161051,22049501,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3cccnc3)cnc2O[C@H]1CN(C)Cc1ccc(F)cc1,XTWZIVUPDNYJMX-IZVMNLJQSA-N,46903562.0,502.238019072,3.367600000000002,78.78999999999999
-BRD-K81007147,O=C(Nc1ccc(Cl)cc1)c1sc2ccccc2c1Cl,1.208979236,22473867,O=C(Nc1ccc(Cl)cc1)c1sc2ccccc2c1Cl,SFAARUFWCPWOBU-UHFFFAOYSA-N,677839.0,320.978190268,5.460400000000003,29.1
-BRD-K11144804,COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)O3)cc1,0.990222732,22568928,COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)O3)cc1,DQXOTYCHMPVTOU-ASHZAFPQSA-N,49835829.0,569.2195714599999,3.306600000000002,118.5
-BRD-A50546699,C[C@H]1C/C(=C\N(C)C)C(=O)C1=O,0.803387918,22597535,C[C@H]1C/C(=C\N(C)C)C(=O)C1=O,PVBCCXCXMAVOLU-LURJTMIESA-N,7004156.0,167.094628656,0.6099000000000001,37.38
-BRD-A76641194,O=C(NCCN1CCOCC1)C(=O)NC[C@H]1COc2ccccc2O1,1.067045819,22609237,O=C(NCCN1CCOCC1)C(=O)NC[C@H]1COc2ccccc2O1,QHRHPQXJPQHELB-ZDUSSCGKSA-N,2217221.0,349.163770836,-0.6089999999999969,89.13000000000001
-PODOTOTARIN,CC(C)c1c(O)c(-c2cc3c(c(C(C)C)c2O)CCC2C(C)(C)CCC[C@]32C)cc2c1CCC1C(C)(C)CCC[C@]21C,0.991605,22866971,CC(C)c1c(O)c(-c2cc3c(c(C(C)C)c2O)CCC2C(C)(C)CCC[C@]32C)cc2c1CCC1C(C)(C)CCC[C@]21C,RFUVOURUUJLQSB-QFFMKFBWSA-N,5320650.0,570.443681096,11.07199999999999,40.46
-IOPANIC ACID,CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O,0.94519,23173986,CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O,OIRFJRBSRORBCM-UHFFFAOYSA-N,3735.0,570.8002226240001,3.7359000000000018,63.32000000000001
-CYCLOVERATRYLENE,COc1cc2c(cc1OC)Cc1cc(OC)c(OC)cc1Cc1cc(OC)c(OC)cc1C2,0.97378,23341536,COc1cc2c(cc1OC)Cc1cc(OC)c(OC)cc1Cc1cc(OC)c(OC)cc1C2,YECHEDVCXXVLIY-UHFFFAOYSA-N,273730.0,450.20423868,4.824000000000004,55.38000000000001
-BRD-K00411687,COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)NCCCN4CCOCC4)CC[C@H]32)c1,0.974811594,23411003,COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)NCCCN4CCOCC4)CC[C@H]32)c1,KOAYSPOFMXWQDS-VSYWRSJOSA-N,54657885.0,541.245786208,0.2218000000000028,126.87
-BRD-A94111700,COc1ccc([C@@H]([C@H](Cc2ccccc2)OC(C)=O)N2C[C@@H](CC(=O)N(C)C)[C@@H]3[C@@H](c4ccccc4)ON(C)[C@@H]3[C@@H]2Cc2ccccc2)cc1,1.197180201,23543562,COc1ccc([C@@H]([C@H](Cc2ccccc2)OC(C)=O)N2C[C@@H](CC(=O)N(C)C)[C@H]3[C@@H]([C@@H]2Cc2ccccc2)N(C)O[C@@H]3c2ccccc2)cc1,MRWQNWJTGKPDDH-SVKQMODMSA-N,,675.367221668,6.535200000000008,71.55
-BRD-K70669677,CCOC(=O)Cn1c(=O)c2c(OC)ccnc2n(C)c1=O,1.062083279,23546834,CCOC(=O)Cn1c(=O)c2c(OC)ccnc2n(C)c1=O,ZRKDOPQOWHGHFF-UHFFFAOYSA-N,26841390.0,293.10117058000003,-0.3331000000000004,92.42
-LINDANE,Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl,1.0426,23631137,Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl,JLYXXMFPNIAWKQ-GNIYUCBRSA-N,,287.860066272,3.644400000000001,0.0
-PIZOTYLINE MALATE,CN1CCC(=C2c3ccccc3CCc3sccc32)CC1.O=C(O)CC(O)C(=O)O,0.97537,23672413,CN1CCC(=C2c3ccccc3CCc3sccc32)CC1.O=C(O)CC(O)C(=O)O,IWAWCPZVTXCFKD-UHFFFAOYSA-N,168993.0,429.1609939639999,3.2808000000000006,98.07
-BRD-K13997646,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C(=O)NC1CCCCC1,0.96202851,23678003,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc2cc(-c3cccnc3)ccc2S1(=O)=O,AETIMQSMVRGFDE-DFIYOIEZSA-N,46903535.0,530.256291316,3.4913000000000016,112.07
-LEVOCARNITINE,C[N+](C)(C)C[C@H](O)CC(=O)[O-],1.00228,23789084,C[N+](C)(C)C[C@H](O)CC(=O)[O-],PHIQHXFUZVPYII-ZCFIWIBFSA-N,10917.0,161.10519334,-1.8064999999999984,60.36
-BRD-K32550320,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)C(=O)Nc1ccccc1,0.920620663,23947964,C[C@@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,FFUKDJALHXJAMJ-PWSZPPJVSA-N,46903801.0,515.2090067759999,2.3514,119.41
-BRD-K48751328,CC(C)Sc1n[nH]c(=O)[nH]c1=O,1.007852936,23978778,CC(C)Sc1n[nH]c(=O)[nH]c1=O,UZNNZHFACAVXQD-UHFFFAOYSA-N,721792.0,187.041547528,-0.0413,78.61
-BRD-K59696385,COc1ccccc1S(=O)(=O)N[C@H]1CC[C@H](CCNC(=O)C2CC2)O[C@@H]1CO,1.079618047,24185806,COc1ccccc1S(=O)(=O)N[C@H]1CC[C@H](CCNC(=O)C2CC2)O[C@@H]1CO,BFZLTXFZYGJCKU-HLLBOEOZSA-N,54644985.0,412.1668076159999,0.7983000000000002,113.96
-TOMATIDINE HYDROCHLORIDE,CC1CC[C@]2(NC1)O[C@H]1CC3C4CC[C@H]5C[C@@H](O)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C.Cl,1.150075,24246743,CC1CC[C@]2(NC1)O[C@H]1CC3C4CC[C@H]5C[C@@H](O)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C.Cl,SXXHVPYRDFJKPG-JCZRXURQSA-N,16667676.0,451.321707392,5.788600000000008,41.49
-BRD-K35608052,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCCN1CCCCC1,0.952737136,24336108,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCCN1CCCCC1,CZAKYJRKVUTNOB-JVSAHFFESA-N,54659687.0,513.230885092,1.1159000000000008,108.41
-BRD-K34542202,COCCNC(=O)C[C@H]1CC[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](CO)O1,1.049406644,24504772,COCCNC(=O)C[C@H]1CC[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](CO)O1,UPVCWZZYHIDEAZ-PVAVHDDUSA-N,54641648.0,400.1668076159999,0.3345200000000022,113.96
-BRD-A45842408,CC(=O)N1C[C@@H](O)C[C@H]1C(=O)O,1.111912678,24560700,CC(=O)N1C[C@@H](O)C[C@H]1C(=O)O,BAPRUDZDYCKSOQ-WDSKDSINSA-N,735936.0,173.068807832,-0.9473,77.84
-BRD-A85860691,CN1C(=O)[C@@]23C[C@]4([C@@]56C[C@]78SS[C@](CO)(C(=O)N7[C@@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@H]4N2C(=O)[C@@]1(CO)SS3,0.334829517,24604067,CN1C(=O)[C@@]23C[C@]4([C@@]56C[C@]78SS[C@](CO)(C(=O)N7[C@@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@H]4N2C(=O)[C@@]1(CO)SS3,PZPPOCZWRGNKIR-NTYOHXDYSA-N,99669918.0,696.0953166160001,1.3339999999999987,145.76
-BRD-A36596439,NC[C@H](c1ccco1)N1CCc2ccccc2C1,0.891449285,24803856,NC[C@H](c1ccco1)N1CCc2ccccc2C1,NHSIPJWBPBZHNW-CQSZACIVSA-N,28756144.0,242.141913196,2.3377000000000008,42.4
-TRICLABENDAZOLE,CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1,0.894355,25010663,CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1,NQPDXQQQCQDHHW-UHFFFAOYSA-N,50248.0,357.9501169480001,6.037300000000002,37.91
-BRD-K04369948,C[C@@]1(C2CC2)Cc2cnnn2CCN1,0.97936483,25088040,C[C@@]1(C2CC2)Cc2cnnn2CCN1,JYGRYWHMJAISRF-JTQLQIEISA-N,,192.137496512,0.5925,42.74
-BRD-K23535862,CC(C)NC(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@@H]1C,0.988474558,25437201,CC(C)NC(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@@H]1C,UNRRBHFUILMFRI-XYJFISCASA-N,44486362.0,424.279803632,0.8524000000000012,112.82
-BRD-K18359391,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@@H]1CN(C)C(=O)Cc1ccccc1,1.002902981,25525746,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@@H]1CN(C)C(=O)Cc1ccccc1,BKBCBPZEPKYUAP-XLGIIRLISA-N,54629870.0,519.273321284,2.6594000000000007,103.2
-BRD-K06863276,C=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)[C@H]3C[C@H]4C(=O)N5CCC[C@H]5C(=O)N4[C@H]3c3cccc(OCCO)c3)cc2)[C@]12C(=O)Nc1ccccc12,0.950101118,25557021,C=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)[C@H]3C[C@H]4C(=O)N5CCC[C@H]5C(=O)N4[C@H]3c3cccc(OCCO)c3)cc2)[C@]12C(=O)Nc1ccccc12,USFGJCYBCQZOPT-DXLYQEDASA-N,24031034.0,986.373823168,5.942900000000008,190.55
-BRD-K65126683,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2,0.969525421,25758558,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2,VIZJKWJLLZZPMZ-UDCNLSRBSA-N,54626257.0,553.1882713319999,3.0181000000000013,118.5
-BRD-K37055263,COc1cccc(CNC(=O)C[C@@H]2C=C[C@@H](NC(=O)C3CCOCC3)[C@H](CO)O2)c1,1.028977922,25841491,COc1cccc(CNC(=O)C[C@@H]2C=C[C@@H](NC(=O)C3CCOCC3)[C@H](CO)O2)c1,QXHKKNWAKGQHAM-ZCNNSNEGSA-N,54644325.0,418.21038668,0.9288000000000004,106.12000000000002
-CARBIMAZOLE,CCOC(=O)n1ccn(C)c1=S,1.12495,25890910,CCOC(=O)n1ccn(C)c1=S,CFOYWRHIYXMDOT-UHFFFAOYSA-N,31072.0,186.04629856,1.56069,36.16
-BRD-K91914815,COc1ccc(-n2c(C)cc(CN)c2C)cc1,0.878412849,25897151,COc1ccc(-n2c(C)cc(CN)c2C)cc1,LTZKWMJXWMLEJP-UHFFFAOYSA-N,20983279.0,230.141913196,2.561440000000001,40.18
-BRD-K88693591,COc1ccccc1S(=O)(=O)N[C@H]1C=C[C@H](CC(=O)N2CCN(C)CC2)O[C@H]1CO,0.921275394,25911715,COc1ccccc1S(=O)(=O)N[C@H]1C=C[C@H](CC(=O)N2CCN(C)CC2)O[C@H]1CO,OIFSUGNMWMWWCG-RYRKJORJSA-N,54643900.0,439.177706648,-0.1778999999999981,108.41
-CLINDAMYCIN PALMITATE HYDROCHLORIDE,CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)C([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC.Cl,0.82833,25959006,CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)C([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC.Cl,GTNDZRUWKHDICY-MHBVHFIZSA-N,45006125.0,698.3862141280001,6.843500000000008,108.33
-BRD-K49676673,C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccc(N2CCCCC2)cc1,0.913559882,26073435,C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccc(N2CCCCC2)cc1,WJAIMBKFVIKGAD-DRLORSAXSA-N,44505428.0,541.337652856,2.956800000000001,116.06
-IOHEXOL,C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I,1.141515,26143134,C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I,XQZXYNRDCRIARQ-LURJTMIESA-N,65492.0,776.8541086639999,-1.0143000000000004,188.45
-BRD-K18245465,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)N1CCN(c2ccccc2)CC1,0.931725035,26424545,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)N1CCN(c2ccccc2)CC1,LQUBZWVGVQMBOF-MRGHISEYSA-N,54659085.0,511.248249408,2.314099999999999,82.55
-OXAPROZIN,O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,1.03463,26454321,O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,OFPXSFXSNFPTHF-UHFFFAOYSA-N,4614.0,293.10519334,4.025800000000003,63.33
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-BRD-K44652242,Cn1c(=O)c(C(=O)NCCO)c(O)c2ccccc21,1.015196143,30216898,Cn1c(=O)c(C(=O)NCCO)c(O)c2ccccc21,FLWYDXJZWBNEAW-UHFFFAOYSA-N,54687811.0,262.095356928,-0.0337999999999998,91.56
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-BRD-K94157612,CCCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc3c(c1)OCO3)[C@H](C)CN([C@H](C)CO)S2(=O)=O,0.893944298,30862643,CCCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc3c(c1)OCO3)[C@H](C)CN([C@H](C)CO)S2(=O)=O,ZBCREHINDTUCBX-LGVUCKNBSA-N,54623097.0,528.2294078719999,3.4675000000000025,88.53999999999999
-"3,4-DEHYDRO-1,2-DIHYDRO-3-DESOXO-GEDUNIN",CC(=O)O[C@@H]1CC2C(C)(C)C=CC[C@]2(C)C2CC[C@@]3(C)C(c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]21C,0.981655,30962989,CC(=O)O[C@@H]1CC2C(C)(C)C=CC[C@]2(C)C2CC[C@@]3(C)C(c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]21C,XESIJTFPTYJRCY-NBZZXXKMSA-N,,468.2511888719999,5.381700000000005,78.27000000000001
-BRD-K93100751,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)C(=O)CN(C)C,1.021657735,31095514,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)C(=O)CN(C)C,QRXMTQJSRFMEAJ-WFXMLNOXSA-N,54623210.0,495.240306904,0.5976000000000021,110.62
-CLARITHROMYCIN,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,0.1671,31212175,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,AGOYDEPGAOXOCK-KCBOHYOISA-N,84029.0,747.476891268,2.439700000000004,182.91
-BRD-K05150353,CN(C)CCC(=O)N1CCNCC1,1.213521746,31308585,CN(C)CCC(=O)N1CCNCC1,WHMRWXPMDQJNMB-UHFFFAOYSA-N,28279519.0,185.152812228,-0.6300999999999983,35.580000000000005
-NICERGOLINE,CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13,1.09005,31332097,CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13,YSEXMKHXIOCEJA-FVFQAYNVSA-N,34040.0,483.115753792,3.9109000000000034,56.59
-FLUVOXAMINE MALEATE,COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1.O=C(O)/C=C\C(=O)O,1.089315,31397005,COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1.O=C(O)/C=C\C(=O)O,LFMYNZPAVPMEGP-UHFFFAOYSA-N,43725.0,434.1664711799999,2.9133000000000004,131.44
-BRD-K66245523,Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4ccc(F)cc4)CC[C@H]32)c1,0.969757148,31402909,Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4ccc(F)cc4)CC[C@H]32)c1,QOZSIKXMAMWTSD-NMLBUPMWSA-N,54659441.0,496.179183868,0.5637000000000008,122.99
-BRD-K54889004,NC1(C(=O)O)CCC1,1.041384729,31411093,NC1(C(=O)O)CCC1,FVTVMQPGKVHSEY-UHFFFAOYSA-N,89643.0,115.063328528,-0.0476000000000005,63.32000000000001
-BRD-K24676583,C#CCn1c(=O)c2c(OC)ccnc2n(C)c1=O,1.138905289,31490328,C#CCn1c(=O)c2c(OC)ccnc2n(C)c1=O,FFYXASZIKDXFJR-UHFFFAOYSA-N,16809193.0,245.080041212,-0.2629999999999999,66.12
-L-DEOXYALLIIN,C=CCSC[C@@H](N)C(=O)O,1.03685,31716731,C=CCSC[C@@H](N)C(=O)O,ZFAHNWWNDFHPOH-RXMQYKEDSA-N,10313252.0,161.051049592,0.3174999999999999,63.32000000000001
-CAFFEIC ACID,O=C(O)/C=C/c1ccc(O)c(O)c1,1.0489,31963816,O=C(O)/C=C/c1ccc(O)c(O)c1,QAIPRVGONGVQAS-UHFFFAOYSA-N,2518.0,180.042258736,1.1956,77.76
-CONESSINE,C[C@H]1[C@H]2CCC3C4CC=C5C[C@@H](N(C)C)CC[C@]5(C)C4CC[C@@]32CN1C,1.17575,32047142,C[C@H]1[C@H]2CCC3C4CC=C5C[C@@H](N(C)C)CC[C@]5(C)C4CC[C@@]32CN1C,GPLGAQQQNWMVMM-YHQZIGKZSA-N,6708699.0,356.31914928,4.809600000000005,6.48
-BRD-K25787668,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)Cc1ccc(F)cc1,0.691573411,32138645,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)Cc1ccc(F)cc1,PUVHXTGJDAXKBG-ISJBWFOZSA-N,54623456.0,517.241055852,2.639400000000001,73.32
-BRD-A59803887,NC[C@@H]1CC(=O)N(c2ccccc2)C1,0.891242757,32246000,NC[C@@H]1CC(=O)N(c2ccccc2)C1,LVPVQEFVVFAEKA-VIFPVBQESA-N,40582782.0,190.110613068,0.9981999999999998,46.330000000000005
-BRD-K70949127,CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3Cc3ccc4c(c3)OCO4)O2)CC1,1.007096318,32345943,CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3Cc3ccc4c(c3)OCO4)O2)CC1,ATLWFNODZSPTJE-URFJDIBFSA-N,54659574.0,461.25258584,0.6887000000000019,83.94000000000001
-CARMINIC ACID,Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O,1.26495,32428129,Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O,DGQLVPJVXFOQEV-TXLRMCOBSA-N,9807916.0,492.09039069999983,-1.1940800000000005,242.51
-CANDESARTAN CILEXTIL,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,0.949995,32439929,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,GHOSNRCGJFBJIB-UHFFFAOYSA-N,2540.0,610.253982808,6.319100000000007,143.34
-DEBRISOQUIN SULFATE,N=C(N)N1CCc2ccccc2C1.O=S(=O)(O)O,0.928695,32482201,N=C(N)N1CCc2ccccc2C1.O=S(=O)(O)O,SVYNLIRHKQCPNE-UHFFFAOYSA-N,644021.0,273.07832696,0.2853699999999998,127.71
-DROFENINE HYDROCHLORIDE,CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1.Cl,0.89514,32570092,CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1.Cl,WIELVDXKOYPANK-UHFFFAOYSA-N,92806.0,353.212156944,4.6573000000000055,29.54
-BRD-K29249873,COc1ccc(C(=O)Nc2ccc(CN3C(=O)[C@]4(O[C@H](CCO)[C@@H]([Si](C)(C)F)[C@@H]4C)c4ccccc43)cc2)cc1,0.822158102,32689054,COc1ccc(C(=O)Nc2ccc(CN3C(=O)[C@]4(O[C@H](CCO)[C@@H]([Si](C)(C)F)[C@@H]4C)c4ccccc43)cc2)cc1,XCYLTOXCOSVBGR-CHEPEEJRSA-N,23836213.0,562.22992697,5.651700000000005,88.10000000000001
-BRD-K39666456,C=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)[C@@H]3C[C@@H]4C(=O)N5CCC[C@H]5C(=O)N4[C@@H]3c3cccc(OCCO)c3)cc2)[C@]12C(=O)Nc1ccc(I)cc12,0.95471218,32701584,C=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)[C@@H]3C[C@@H]4C(=O)N5CCC[C@H]5C(=O)N4[C@@H]3c3cccc(OCCO)c3)cc2)[C@]12C(=O)Nc1ccc(I)cc12,AGQTWGGXFGGEER-ZCYISJRMSA-N,23728300.0,1112.270471136,6.547500000000008,190.55
-"QUERCETIN 5,7,3',4'-TETRAMETHYL ETHER",COc1cc(OC)c2c(=O)c(O)c(-c3ccc(OC)c(OC)c3)oc2c1,0.92144,32753893,COc1cc(OC)c2c(=O)c(O)c(-c3ccc(OC)c(OC)c3)oc2c1,AAASNKNLMQBKFV-UHFFFAOYSA-N,97142.0,358.105252916,3.200000000000001,87.36000000000001
-ETHOPABATE,CCOc1cc(NC(C)=O)ccc1C(=O)OC,1.09575,32775376,CCOc1cc(NC(C)=O)ccc1C(=O)OC,GOVWOKSKFSBNGD-UHFFFAOYSA-N,6034.0,237.10010796,1.8303,64.63
-BRD-K96541448,COc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)O[C@@]3(C(=O)N(C)c4c(Br)cc(C)cc43)[C@@H]2C)cc1,1.073165354,32835050,COc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)O[C@@]3(C(=O)N(C)c4c(Br)cc(C)cc43)[C@@H]2C)cc1,SWXBPEUPELZTKM-FABFPFAOSA-N,23806791.0,676.1968110419999,5.294420000000005,79.30999999999999
-BRD-A26548967,CC(C)Cc1ccc([C@@H](C)C(=O)Nc2ccc(Cl)cc2)cc1,1.005774828,32847852,CC(C)Cc1ccc([C@@H](C)C(=O)Nc2ccc(Cl)cc2)cc1,DMIUYJZQJZEJLF-CQSZACIVSA-N,715805.0,315.138992004,5.280700000000005,29.1
-ACRISORCIN,CCCCCCc1ccc(O)cc1O.Nc1c2ccccc2nc2ccccc12,0.83529,32859566,CCCCCCc1ccc(O)cc1O.Nc1c2ccccc2nc2ccccc12,YZODJQFXMFEJRM-UHFFFAOYSA-N,24144.0,388.2150781360001,6.190800000000007,79.37
-ESTROPIPATE,C1CNCCN1.C[C@]12CCC3c4ccc(OS(=O)(=O)O)cc4CCC3C1CCC2=O,1.101145,33009347,C1CNCCN1.C[C@]12CCC3c4ccc(OS(=O)(=O)O)cc4CCC3C1CCC2=O,HZEQBCVBILBTEP-TWCWWGPMSA-N,16667714.0,436.203193124,2.4726,104.73000000000002
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-BRD-K55937617,N#CCC(=O)NCc1ccccn1,0.911048685,33724990,N#CCC(=O)NCc1ccccn1,FAJRBOZBEUZSRG-UHFFFAOYSA-N,2799775.0,175.074561908,0.61148,65.78
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-BRD-K27209405,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccc2F)O1)N1CCN(c2ccccc2)CC1,0.972303024,34016229,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccc2F)O1)N1CCN(c2ccccc2)CC1,LQUBZWVGVQMBOF-GETZNYBYSA-N,54659082.0,511.248249408,2.314099999999999,82.55
-BRD-K27273757,C(=N/C1CCCCCCCCCCC1)\c1ccco1,0.778941428,34045575,C(=N/C1CCCCCCCCCCC1)\c1ccco1,BCHHRZPBNNOVIJ-UHFFFAOYSA-N,2731023.0,261.209264484,5.371800000000006,25.5
-BRD-A85177162,CN1C(=O)C[C@H](Nc2ccc(N(C)C)cc2)C1=O,0.855769328,34125031,CN1C(=O)C[C@H](Nc2ccc(N(C)C)cc2)C1=O,UHDRYMLYHMJQKW-NSHDSACASA-N,7186070.0,247.132076784,0.9217999999999996,52.650000000000006
-BRD-K64894320,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)N1CCN(c2ccccc2)CC1,1.059829428,34235917,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)N1CCN(c2ccccc2)CC1,LQUBZWVGVQMBOF-LIOHBJMPSA-N,54659081.0,511.248249408,2.314099999999999,82.55
-BRD-K97601520,O=c1[nH][n+](-c2ccccc2)no1,0.986238578,34355100,O=c1[nH][n+](-c2ccccc2)no1,BAIPLUJMSKDYGS-UHFFFAOYSA-O,135432085.0,164.04545285209,-0.3604000000000005,62.77
-BRD-K54506699,CCOC(=O)Cc1csc(/C(=N/O)C(N)=O)n1,1.096105264,34418239,CCOC(=O)Cc1csc(/C(=N/O)C(N)=O)n1,CARHDQKBLXPAHZ-UHFFFAOYSA-N,135522081.0,257.04702683200003,-0.0877,114.87
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-BRD-K12218932,COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O,1.119225101,34686585,COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O,ORUZXJQMFCLFHG-GVARAGBVSA-N,,348.1896512359999,-0.934499999999999,148.68
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-ISOPIMPINELLIN,COc1c2ccoc2c(OC)c2oc(=O)ccc12,1.010445,35352352,COc1c2ccoc2c(OC)c2oc(=O)ccc12,DFMAXQKDIGCMTL-UHFFFAOYSA-N,68079.0,246.05282342,2.556400000000001,61.81
-BRD-K08438429,S=C(NCCCc1cnc[nH]1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1,0.987864722,35379290,S=C(NCCCc1cnc[nH]1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1,UREJDUPKGMFJRU-UHFFFAOYSA-N,9893924.0,554.04218326,5.367600000000004,68.87
-BRD-K24546945,C/C(=C/C(=O)N1CCN(C)CC1)C(=O)O,0.935759074,35816264,C/C(=C/C(=O)N1CCN(C)CC1)C(=O)O,ZQZLTXYFCDOSGC-UHFFFAOYSA-N,547146.0,212.116092372,-0.2086999999999997,60.85000000000001
-INDOPROFEN,CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,1.0721,35828817,CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,RJMIEHBSYVWVIN-UHFFFAOYSA-N,3718.0,281.10519334,3.0351000000000017,57.61
-BRD-K07352000,O=C(CCCCCCC(=O)Nc1ccccc1O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1,1.271140481,36017923,O=C(CCCCCCC(=O)Nc1ccccc1O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1,BNPZCXCZXNRXBW-UHFFFAOYSA-N,,534.263090948,7.291400000000007,94.03
-BRD-K06558064,Cc1ccc(NC(=O)Cc2coc3ccc(C(C)C)cc23)cc1,0.77228494,36149270,Cc1ccc(NC(=O)Cc2coc3ccc(C(C)C)cc23)cc1,KIUHMLKRCIUXOR-UHFFFAOYSA-N,6624836.0,307.15722891200005,5.045820000000004,42.24
-BRD-K09645360,CN1C(=O)N[C@@H]2c3ccccc3O[C@@]1(COC(=O)NCCCCCC(=O)NO)[C@@H]2COC(=O)c1ccccc1,0.956420741,36226417,CN1C(=O)N[C@@H]2c3ccccc3O[C@@]1(COC(=O)NCCCCCC(=O)NO)[C@@H]2COC(=O)c1ccccc1,NVVBIUQYYKNECE-LXHIVTORSA-N,,540.222013984,2.7366,155.52999999999997
-BRD-K09264110,COCC#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1cccc(OC)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,1.053551535,36242972,COCC#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1cccc(OC)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,ZXJISFXGGDRHOY-OHUGHZGNSA-N,54625196.0,566.1756580480001,1.7824000000000004,122.68
-FESOTERODINE FUMARATE,CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1.O=C(O)/C=C/C(=O)O,1.0677,36337043,CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1.O=C(O)/C=C/C(=O)O,MWHXMIASLKXGBU-GNAFDRTKSA-N,67240666.0,527.2883026519999,5.092900000000004,124.37000000000002
-BRD-K46756754,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@H]1CN(C)C(=O)C1CCC1,1.013831653,36350660,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@H]1CN(C)C(=O)C1CCC1,PRSMZMZEKPUCPK-RLSLOFABSA-N,54629183.0,511.214092156,2.5085000000000006,100.04
-BRD-K48069101,CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3Cc3ccc4c(c3)OCO4)O2)CC1,0.920252076,36384634,CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3Cc3ccc4c(c3)OCO4)O2)CC1,ATLWFNODZSPTJE-IHFIDZABSA-N,54659571.0,461.25258584,0.6887000000000019,83.94000000000001
-AZILSARTAN MEDOXOMIL,CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1.[K+],1.10435,36428158,CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1.[K+],IHWFKDWIUSZLCJ-UHFFFAOYSA-M,23699544.0,606.1152953760001,1.4895199999999995,158.68
-(-)E-CARYOPHYLLENE hydrate,C=C1CC/C=C(/C)CC[C@@H]2[C@@H]1CC2(C)C.O,0.937125,36607903,C=C1CC/C=C(/C)CC[C@@H]2[C@@H]1CC2(C)C.O,HXXVLFJCXBVAIE-DTPOWOMPSA-N,168313471.0,222.198365452,3.900500000000004,31.5
-FLEROXACIN,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,0.14988,36685547,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,XBJBPGROQZJDOJ-UHFFFAOYSA-N,3357.0,369.130026096,1.6991999999999998,65.78
-BRD-K70028254,Cc1cncc2cccc(S(=O)(=O)N[C@H]3CN[C@@H](COC(=O)NCCOCCOCCN)C3)c12,1.026843334,37041592,Cc1cncc2cccc(S(=O)(=O)N[C@H]3CN[C@@H](COC(=O)NCCOCCOCCN)C3)c12,VLFRMLOJFGEQBG-RTBURBONSA-N,,495.215154776,0.2701200000000018,153.90000000000003
-BRD-K21244760,Cc1cccc(NC(=O)C(C)C)c1,0.864595011,37320799,Cc1cccc(NC(=O)C(C)C)c1,OFKDADAPWXHGJJ-UHFFFAOYSA-N,225844.0,177.1153641,2.5895200000000003,29.1
-BRD-K98527602,OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2O)[C@H](O)[C@@H](O)[C@@H]1O,1.190497507,37587967,OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2O)[C@H](O)[C@@H](O)[C@@H]1O,OLCVEOSSVCAFGR-OUUBHVDSSA-N,171317791.0,406.12638228399993,0.152499999999999,160.07
-BRD-A49779380,COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@@H]2[C@@H](OC(C)=O)[C@]34O[C@@]2(O)[C@]1(C)[C@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1,1.015891669,37668445,COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@@H]2[C@@H](OC(C)=O)[C@]34O[C@@]2(O)[C@]1(C)[C@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1,AOUYWWJPLUTFAB-ZSQKBIMKSA-N,,586.2414120359999,3.3964000000000008,147.8
-BRD-K99117621,COCCNCCn1cnc2c1c(=O)[nH]c(=O)n2C,1.181077771,37687048,COCCNCCn1cnc2c1c(=O)[nH]c(=O)n2C,DDPBRDUFSUHSTO-UHFFFAOYSA-N,2962715.0,267.133139404,-1.3406999999999982,93.94
-BRD-A76211505,CC(C)N1C[C@@H](CO)CC1=O,1.022853192,37797213,CC(C)N1C[C@@H](CO)CC1=O,HJRSONVKDMDDFC-ZETCQYMHSA-N,42259339.0,157.11027872,0.2355999999999998,40.54
-BRD-K24286630,COc1cccc(CNC(=O)C[C@@H]2C=C[C@H](NC(=O)C3CCOCC3)[C@H](CO)O2)c1,0.967837633,37939367,COc1cccc(CNC(=O)C[C@@H]2C=C[C@H](NC(=O)C3CCOCC3)[C@H](CO)O2)c1,QXHKKNWAKGQHAM-UFYCRDLUSA-N,54644321.0,418.21038668,0.9288000000000004,106.12000000000002
-BRD-K89839990,O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccc1F,1.007945303,38016895,O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccc1F,VXTHGKJYEDSEDF-QSEJSZHHSA-N,54648495.0,544.147963992,3.4665000000000017,113.96
-BRD-K05856152,O=C(/C=C/c1cccc(-c2cn(CC(=O)N3CCC4(CC3)C(=O)NCN4c3ccccc3)nn2)c1)NO,0.886502583,38059773,O=C(/C=C/c1cccc(-c2cn(CC(=O)N3CCC4(CC3)C(=O)NCN4c3ccccc3)nn2)c1)NO,VRFKPGIBTYRBGE-UHFFFAOYSA-N,,501.2124523440001,1.4187999999999994,132.69
-BRD-A95714134,O=C(O)C[C@H]1Nc2ccccc2NC1=O,1.035405367,38100956,O=C(O)C[C@H]1Nc2ccccc2NC1=O,UCNFCRXGPQHQBE-MRVPVSSYSA-N,775525.0,206.06914218,0.8939000000000001,78.43
-DIPERODON HYDROCHLORIDE,Cl.O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1,0.74892,38316672,Cl.O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1,OWULVAZDMWJBLB-UHFFFAOYSA-N,10830.0,433.176834056,4.760100000000003,79.9
-BRD-K23451248,Nc1ccc(Sc2ccc3ccccc3c2Cl)c(Cl)c1,0.886335924,38476377,Nc1ccc(Sc2ccc3ccccc3c2Cl)c(Cl)c1,LKDFVWFXUKMAES-UHFFFAOYSA-N,667585.0,318.998925712,5.880000000000002,26.02
-BRD-K01097066,CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCCCCN(C)C)[C@H](c3cccc(OCCO)c3)N2C1=O,1.075250666,38581922,CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCCCCN(C)C)[C@H](c3cccc(OCCO)c3)N2C1=O,NOAIJDRBKGYKNR-QORCZRPOSA-N,23747862.0,545.321334096,0.5787000000000047,140.31
-BRD-K95243085,Cc1nnnn1CC(=O)Nc1ccc(F)cc1,0.95663941,38738974,Cc1nnnn1CC(=O)Nc1ccc(F)cc1,NRJFMQLHHFZAPN-UHFFFAOYSA-N,685547.0,235.08693816,0.7593199999999996,72.7
-BRD-K17308976,COCCCNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1,0.747231262,38743651,COCCCNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1,CHYRVWRDWOURNT-POURPWNDSA-N,23806141.0,543.2481691559999,5.041900000000005,138.14
-ANDIROBIN,C=C1C(C2(C)C=CC(=O)C(C)(C)C2CC(=O)OC)CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)C3OC132,1.00594,38873507,C=C1C(C2(C)C=CC(=O)C(C)(C)C2CC(=O)OC)CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)C3OC132,BFUCTROUWLSVBH-WECPIXGDSA-N,6708610.0,468.2148033639999,4.338300000000004,95.34
-MECLOFENAMATE SODIUM,Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.[Na+],0.797845,38956672,Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.[Na+],OGPIIGMUPMPMNT-UHFFFAOYSA-M,4038.0,316.9986282,0.4129200000000009,52.16
-DEQUALINIUM CHLORIDE,Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21.[Cl-].[Cl-],0.99373,38958089,Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21.[Cl-].[Cl-],LTNZEXKYNRNOGT-UHFFFAOYSA-N,10649.0,526.2630026400001,0.1782400000000044,59.8
-BRD-K83432102,CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCCCC[N+](C)(C)C)[C@H](c3cccc(OCCO)c3)N2C1=O,1.101344926,39049776,CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCCCC[N+](C)(C)C)[C@H](c3cccc(OCCO)c3)N2C1=O,NLCMMLBGJYWVLY-ZJZGAYNASA-O,23806676.0,503.32279689609,1.463000000000002,107.97
-SYNEPHRINE TARTRATE,CNCC(O)c1ccc(O)cc1.CNCC(O)c1ccc(O)cc1.O=C(O)C(O)C(O)C(=O)O,1.077085,39157383,CNCC(O)c1ccc(O)cc1.CNCC(O)c1ccc(O)cc1.O=C(O)C(O)C(O)C(=O)O,KZZBAIXGUQOHKI-UHFFFAOYSA-N,44135848.0,484.20569522399984,-0.8325999999999993,220.04
-BRD-K57587951,O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)N1CCCCC1,1.250766493,39485406,O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)N1CCCCC1,LAKKLMAURSLPRJ-KRAAZVCLSA-N,54646814.0,504.173035868,3.023500000000001,105.17
-DEHYDROCHOLATE SODIUM,C[C@H](CCC(=O)[O-])[C@H]1CCC2C3C(=O)CC4CC(=O)CC[C@]4(C)C3CC(=O)[C@@]21C.[Na+],1.1245,39651250,C[C@H](CCC(=O)[O-])[C@H]1CCC2C3C(=O)CC4CC(=O)CC[C@]4(C)C3CC(=O)[C@@]21C.[Na+],FKJIJBSJQSMPTI-FHVQCLKSSA-M,23682217.0,424.222568436,-0.2573999999999958,91.34
-BRD-K01163732,CS(=O)(=O)c1ccc(S(C)(=O)=O)s1,1.130212851,39768049,CS(=O)(=O)c1ccc(S(C)(=O)=O)s1,HKESGYJYIYVPAK-UHFFFAOYSA-N,1281017.0,239.958471736,0.5551,68.28
-BRD-K29937352,CN(C)CC(=O)N[C@H]1CC[C@H](CC(=O)NCCN2CCCCC2)O[C@H]1CO,1.048786698,39778780,CN(C)CC(=O)N[C@H]1CC[C@H](CC(=O)NCCN2CCCCC2)O[C@H]1CO,MOCCGPTZIRQRMD-IKGGRYGDSA-N,54642070.0,384.27365563199993,-0.4350999999999969,94.14
-BRD-K24133356,COc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)N[C@@H]4CCN(Cc5ccccc5)C4)CC[C@@H]32)cc1,0.925077334,39806501,COc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)N[C@@H]4CCN(Cc5ccccc5)C4)CC[C@@H]32)cc1,IXXIZSABFJAVRH-CJYKMDJTSA-N,54657855.0,573.250871588,1.7740000000000016,117.64
-THIOTEPA,S=P(N1CC1)(N1CC1)N1CC1,1.3562,39808553,S=P(N1CC1)(N1CC1)N1CC1,FOCVUCIESVLUNU-UHFFFAOYSA-N,5453.0,189.048955014,0.1577000000000001,9.03
-BRD-A17760460,C[C@@]12CC[C@@H]3[C@@](COC(=O)c4ccccc4)(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O1)O[C@]3(O)C2,0.952423187,39883032,C[C@@]12CC[C@@H]3[C@@](COC(=O)c4ccccc4)(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O1)O[C@]3(O)C2,DBUHUWAIMGXDHQ-QIJGWDRWSA-N,,482.1788117799998,-0.9673999999999991,164.37
-CARAPIN,COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2CC3C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O,0.99171,40191677,COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2CC3C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O,SWTDXMBCOHIACK-HJFYQMTDSA-N,6708507.0,468.214803364,4.219900000000004,99.88
-BRD-K02342588,Cc1ccc(C(=O)c2ccc(Oc3ccccc3)cc2)cc1,1.03121246,40288485,Cc1ccc(C(=O)c2ccc(Oc3ccccc3)cc2)cc1,BVNQMDFHBAVCSF-UHFFFAOYSA-N,3576274.0,288.115029752,5.018320000000004,26.3
-BRD-K47631536,O=C(CCCCCC(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)NO,0.895266038,40298652,O=C(CCCCCC(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)NO,LQQVYHRRNAFUTI-VDUILEQBSA-N,,351.16416476,-3.019799999999998,191.94
-INOSINE,O=c1[nH]cnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O,0.984805,40334493,O=c1[nH]cnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O,UGQMRVRMYYASKQ-VTHZCTBJSA-N,135403801.0,268.08076948400003,-2.2689,133.49
-BRD-K13465475,OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O,1.011121054,40344135,OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O,LXBIFEVIBLOUGU-JGWLITMVSA-N,29435.0,163.084457896,-2.9667999999999988,92.95
-BRD-K84588697,NC(=O)c1ccc(N)nc1,1.043086817,40405691,NC(=O)c1ccc(N)nc1,ZLWYEPMDOUQDBW-UHFFFAOYSA-N,9500.0,137.058911844,-0.2373000000000002,82.0
-TELITHROMYCIN,CCC1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C,0.14551,40409505,CCC1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C,LJVAJPDWBABPEJ-FXVGUYRBSA-N,126480043.0,811.4731432799999,4.929200000000005,171.85
-BRD-A84453803,CC[C@@H](C)[C@H]1NC(=O)NC1=O,0.85143502,40642326,CC[C@@H](C)[C@H]1NC(=O)NC1=O,ZUYPRBNQYTZYIK-RFZPGFLSSA-N,879359.0,156.089877624,0.2405,58.2
-MEPENZOLATE BROMIDE,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-],1.09255,41233420,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-],JRRNZNSGDSFFIR-UHFFFAOYSA-M,6461.0,419.109605792,-0.291499999999999,46.53
-DIHYDROROTENONE,COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)CC(C(C)C)O4,0.994225,41345491,COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)CC(C(C)C)O4,DTFARBHXORYQBF-XHEPWMPHSA-N,6708575.0,396.157288488,3.7832000000000026,63.22000000000001
-TOLBUTAMIDE,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,0.951495,41419769,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,JLRGJRBPOGGCBT-UHFFFAOYSA-N,5505.0,270.103813436,1.78302,75.27000000000001
-BRD-A55016661,Cc1ccccc1NC(=O)C[C@H]1NCCNC1=O,0.954011322,41504597,Cc1ccccc1NC(=O)C[C@H]1NCCNC1=O,PFMRRJWGHWWBNQ-LLVKDONJSA-N,943111.0,247.132076784,0.41162,70.23
-PERSEITOL,OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO,0.98518,41511376,OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,OXQKEKGBFMQTML-IECVIRLLSA-N,,212.089602852,-4.224499999999998,141.61
-CHAULMOOGRIC ACID,O=C(O)CCCCCCCCCCCCC1C=CCC1,1.3499,41580020,O=C(O)CCCCCCCCCCCCC1C=CCC1,XMVQWNRDPAAMJB-UHFFFAOYSA-N,72853.0,280.240230264,5.718400000000007,37.3
-BRD-K32796290,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O,0.923139768,41689739,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1,UDLZIJJYMLYVSF-TYBLODHISA-N,54618458.0,519.276692412,2.407,90.39
-BRD-K70494961,Cc1cc(NC(=O)CSc2nnc[nH]2)no1,0.961903874,41700040,Cc1cc(NC(=O)CSc2nnc[nH]2)no1,LWZZAPXREYFXAD-UHFFFAOYSA-N,714674.0,239.047695528,0.8319199999999998,96.7
-BRD-K32289671,O=C(NCCCN1CCOCC1)C(=O)NC1CC1,1.000185467,41713151,O=C(NCCCN1CCOCC1)C(=O)NC1CC1,PWEXIWXPZRWCIP-UHFFFAOYSA-N,2057114.0,255.158291532,-0.8964999999999979,70.67
-BISOPROLOL FUMARATE,CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.O=C(O)/C=C/C(=O)O,0.992315,41714074,CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.O=C(O)/C=C/C(=O)O,RZPZLFIUFMNCLY-UHFFFAOYSA-N,53394791.0,441.2362670799999,2.077699999999999,134.55
-OSELTAMIVIR PHOSPHATE,CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1.O=P(O)(O)O,1.041775,41901600,CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1.O=P(O)(O)O,PGZUMBJQJWIWGJ-ONAKXNSWSA-N,78000.0,410.18180258199993,0.3568000000000003,168.41
-BRD-K22783097,COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc(F)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,0.944839261,41991780,COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc(F)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,ZCWARIVHRGPGGB-OHUGHZGNSA-N,54621831.0,504.209421376,2.724200000000002,79.31
-SULINDAC,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1,0.92251,42042756,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1,MLKXDPUZXIRXEP-UHFFFAOYSA-N,5352.0,356.088243624,4.365500000000003,54.37
-ORLISTAT,CCCCCCCCCCC[C@@H](C[C@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](CC(C)C)NC=O,1.07505,42043687,CCCCCCCCCCC[C@@H](C[C@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](CC(C)C)NC=O,AHLBNYSZXLDEJQ-GWMMUDDPSA-N,6710691.0,495.392373796,6.881900000000007,81.69999999999999
-p-ANISIC ACID,COc1ccc(C(=O)O)cc1,1.08891,42153845,COc1ccc(C(=O)O)cc1,ZEYHEAKUIGZSGI-UHFFFAOYSA-N,7478.0,152.047344116,1.3934,46.53
-BRD-K72432280,Cc1cc(/C=N/O)[nH]c(=O)n1,0.997852425,42188543,Cc1cc(/C=N/O)[nH]c(=O)n1,NTWNLPJRFQXHEX-UHFFFAOYSA-N,247579.0,153.053826464,-0.1135800000000001,78.34
-BRD-K85964860,c1ccc(Nc2ncnc3cc(-c4ccccc4)sc23)cc1,1.050160435,42391697,c1ccc(Nc2ncnc3cc(-c4ccccc4)sc23)cc1,CFGQULVUCMKWBV-UHFFFAOYSA-N,2809047.0,303.083018416,5.101900000000002,37.81
-LEVOSIMENDAN,C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1,0.958225,42479045,C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1,WHXMKTBCFHIYNQ-SECBINFHSA-N,3033825.0,280.107259004,1.36176,113.42999999999998
-BRD-K43177620,COc1nc(C#N)nc(N2CCCCC2)n1,0.945073479,42618148,COc1nc(C#N)nc(N2CCCCC2)n1,SNCYBRIUESGDBT-UHFFFAOYSA-N,729323.0,219.112010036,0.7421799999999998,74.93
-BRD-A52434324,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccccc2)CC1,0.996268959,42735751,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccccc2)CC1,DXXSCGYNTIYWTQ-GFCCVEGCSA-N,,420.146740868,0.6497200000000007,132.2
-BRD-K84052780,COc1cccc(NC(=O)N[C@@H]2C=C[C@@H](CC(=O)N3CCOCC3)O[C@H]2CO)c1,1.032821762,42772938,COc1cccc(NC(=O)N[C@@H]2C=C[C@@H](CC(=O)N3CCOCC3)O[C@H]2CO)c1,DEUGGSUTAOAWFI-KSZLIROESA-N,54640136.0,405.189985584,0.7500999999999998,109.36
-BRD-K89636582,CN(C)C(=O)C[n+]1ccc(/C=N/O)cc1,1.018477813,42780458,CN(C)C(=O)C[n+]1ccc(/C=N/O)cc1,OSIAHGLOOJOZGA-UHFFFAOYSA-O,4527348.0,208.10805310809,-0.1295999999999998,56.78
-DEMETHYLNOBILETIN,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1OC,1.10355,42997183,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1OC,DOFJNFPSMUCECH-UHFFFAOYSA-N,358832.0,388.1158176,3.2086000000000023,96.59000000000002
-BRD-K75732649,Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)N3CCN(C)CC3)CC[C@@H]21,0.891252781,43061067,Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)N3CCN(C)CC3)CC[C@@H]21,AEYAMMVRWLJFNH-JSXRDJHFSA-N,54657998.0,481.22465684,0.4571200000000024,99.62
-BRD-K32600963,O=C(C[C@@H]1CC=CCCC(=O)OC[C@H](Cc2c[nH]c3ccccc23)NC1=O)N[C@@H](CO)Cc1ccccc1,1.02249446,43073389,O=C(C[C@@H]1CC=CCCC(=O)OC[C@H](Cc2c[nH]c3ccccc23)NC1=O)N[C@@H](CO)Cc1ccccc1,MPJBSBONSKLDRX-CAOCKLPOSA-N,,517.25767122,3.204600000000001,120.52
-LEVAMISOLE HYDROCHLORIDE,Cl.c1ccc(C2CN3CCSC3=N2)cc1,0.93617,43117988,Cl.c1ccc(C2CN3CCSC3=N2)cc1,LAZPBGZRMVRFKY-UHFFFAOYSA-N,68628.0,240.048797096,2.5679,15.6
-TERAZOSIN HYDROCHLORIDE,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC.Cl,1.0607,43274569,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC.Cl,IWSWDOUXSCRCKW-UHFFFAOYSA-N,44383.0,423.167331992,1.4785999999999997,103.04
-BRD-K64788035,C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCCO2,1.176235134,43311441,C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCCO2,BKRQCUCZQROLSQ-PNCHPQGNSA-N,44505853.0,516.269632872,1.7377,131.28
-"DIHYDROJASMONIC ACID, METHYL ESTER",CCCCCC1C(=O)CCC1CC(=O)OC,1.27685,43407199,CCCCCC1C(=O)CCC1CC(=O)OC,KVWWIYGFBYDJQC-UHFFFAOYSA-N,102861.0,226.156894564,2.725100000000001,43.370000000000005
-SODIUM TETRADECYL SULFATE,CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-].[Na+],1.209695,43448275,CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-].[Na+],FVEFRICMTUKAML-UHFFFAOYSA-M,23665772.0,316.168424688,0.8785000000000007,66.43
-BRD-K51168909,Cc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)N[C@@H]4CCN(Cc5ccccc5)C4)CC[C@@H]32)cc1,1.013406572,43546628,Cc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)N[C@@H]4CCN(Cc5ccccc5)C4)CC[C@@H]32)cc1,BKAMLTSXUMOSCF-MVQJAVDMSA-N,54659932.0,557.255956968,2.0738200000000004,108.41
-MEGESTROL ACETATE,CC(=O)O[C@]1(C(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C,1.1107,43576023,CC(=O)O[C@]1(C(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C,RQZAXGRLVPAYTJ-VSUSFZLSSA-N,6710729.0,384.230059504,4.575300000000005,60.440000000000005
-BRD-K02766889,COc1cccc(NC(=O)N[C@@H]2C=C[C@@H](CC(=O)N3CCN(C)CC3)O[C@H]2CO)c1,0.974363522,43599183,COc1cccc(NC(=O)N[C@@H]2C=C[C@@H](CC(=O)N3CCN(C)CC3)O[C@H]2CO)c1,KHTMSPVEUSRPBY-OTWHNJEPSA-N,54643517.0,418.22162006,0.6653000000000013,103.37
-BRD-K93635251,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)Oc2cc(-c3cccc(F)c3)ccc2S1(=O)=O,0.928821543,43652042,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2O[C@H]1CN(C)S(C)(=O)=O,DKOVWVASQXGVPX-XFQAVAEZSA-N,54625411.0,500.145106868,2.152700000000001,104.22
-AMINOTHIAZOLE,Nc1nccs1,1.031195,43711494,Nc1nccs1,RAIPHJJURHTUIC-UHFFFAOYSA-N,2155.0,100.009519128,0.7253000000000001,38.91
-BRD-K61298108,O=C(CN1CCOCC1)N[C@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@H]1CO,1.102649665,43730239,O=C(CN1CCOCC1)N[C@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@H]1CO,IBHKVODCZBMBQZ-FHWLQOOXSA-N,54645389.0,411.273321284,0.4299000000000029,100.13
-BRD-K34065457,O=C(CN1CCOCC1)N[C@H]1CC[C@H](CCn2cc(C3CC3)nn2)O[C@@H]1CO,0.985736784,43835739,O=C(CN1CCOCC1)N[C@H]1CC[C@H](CCn2cc(C3CC3)nn2)O[C@@H]1CO,BLQFBUSGGJWCTG-SOLBZPMBSA-N,54645027.0,393.237604472,-0.0974999999999974,101.74
-BRD-K66599765,COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(C#CC4(O)CCCC4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)c1,1.070033351,44051708,COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(C#CC4(O)CCCC4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)c1,UFPGTWMRZCUHBI-XXAUWVGASA-N,54618388.0,585.2508715879999,3.2843000000000018,128.64
-BRD-M99730827,N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c3c2CC(F)(F)[C@@H]3O)c1.N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c3c2CC(F)(F)[C@H]3O)c1,1.133454457,44120309,N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c3c2CC(F)(F)[C@@H]3O)c1.N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c3c2CC(F)(F)[C@H]3O)c1,YCRBCCKUGWRVQJ-ZWZQDMJTSA-N,,838.0501398000001,7.421560000000009,174.78
-BRD-K90378519,O=[N+]([O-])c1c(NCCO)ccc2nonc12,0.977224808,44568832,O=[N+]([O-])c1c(NCCO)ccc2nonc12,ONQQXCWWUUEILQ-UHFFFAOYSA-N,2836621.0,224.054554736,0.5351999999999999,114.32
-TRIACETIN,CC(=O)OCC(COC(C)=O)OC(C)=O,1.033755,44569668,CC(=O)OCC(COC(C)=O)OC(C)=O,URAYPUMNDPQOKB-UHFFFAOYSA-N,5541.0,218.079038168,0.0442999999999997,78.9
-BRD-K18558478,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)N[C@H]1CCN(Cc2ccccc2)C1,1.139297476,44577876,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)N[C@H]1CCN(Cc2ccccc2)C1,FOUHJPDBUQOMDO-JEDUSWOHSA-N,54659259.0,561.230885092,1.9045,108.41
-BRD-K75221887,CN1CCN(S(C)(=O)=O)CC1,0.931852673,44621072,CN1CCN(S(C)(=O)=O)CC1,YDOGEBDDNZDNJY-UHFFFAOYSA-N,817770.0,178.077598688,-0.8065999999999991,40.620000000000005
-BRD-A46106368,C[C@H](C(=O)O)N1C(=O)c2ccccc2C1=O,0.998408823,44867899,C[C@H](C(=O)O)N1C(=O)c2ccccc2C1=O,OZWUITKBAWTEAQ-ZCFIWIBFSA-N,720646.0,219.053157768,0.7557000000000003,74.68
-SPIRAMYCIN,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C/C=C/C[C@H](C)OC(=O)C[C@H]1O,0.804645,44884381,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C/C=C/C[C@H](C)OC(=O)C[C@H]1O,ACTOXUHEUCPTEW-SHNVRUCMSA-N,6708461.0,842.5140050480001,2.3251000000000093,195.38
-NICARDIPINE HYDROCHLORIDE,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1.Cl,1.0555,44939143,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1.Cl,AIKVCUNQWYTVTO-UHFFFAOYSA-N,41114.0,515.18231336,4.099600000000004,111.01
-LYSINE (L) HYDROCHLORIDE,Cl.NCCCC[C@H](N)C(=O)O,1.01832,44944816,Cl.NCCCC[C@H](N)C(=O)O,BVHLGVCQOALMSV-JEDNCBNOSA-N,69568.0,182.0822054,-0.0509000000000001,89.34
-BRD-K87696353,COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)cc1,1.145303746,45015801,COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)cc1,ICWHYEIFENWFHJ-YFNKSVMNSA-N,54642122.0,503.209006776,1.6208999999999998,108.41
-BRD-K92488350,CN(C)c1nc(NCCO)c2cnn(C)c2n1,0.965783138,45378781,CN(C)c1nc(NCCO)c2cnn(C)c2n1,NKRROJRFTFPGFT-UHFFFAOYSA-N,7216374.0,236.138559132,-0.1665000000000005,79.10000000000001
-BRD-K45900856,COC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)N2CCc3cc(OC)c(OC)cc3C2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccc(O)cc1)C(=O)OC,0.827277691,45503145,COC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)N2CCc3cc(OC)c(OC)cc3C2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccc(O)cc1)C(=O)OC,LRUVQMDSTXJVHA-FNPOHITPSA-N,6729687.0,889.321059324,5.969100000000007,170.23999999999998
-BRD-K41355839,O=C(C[C@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCc1ccncc1,0.861228561,45588073,O=C(C[C@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCc1ccncc1,OPJMBNVAUHUOES-VAMGGRTRSA-N,54640454.0,410.1954053120001,0.5688,113.44
-MEVALONIC ACID LACTONE,CC1(O)CCOC(=O)C1,1.1758,45607535,CC1(O)CCOC(=O)C1,JYVXNLLUYHCIIH-UHFFFAOYSA-N,10428.0,130.06299418,0.0744,46.53
-BRD-A21343128,COCCCNC(=O)C[C@H]1SC(=N)NC1=O,1.034963097,45802453,COCCCNC(=O)C[C@H]1SC(=N)NC1=O,QLOYSSXNPNFPRP-ZCFIWIBFSA-N,7455838.0,245.08341234,-0.3044300000000001,91.28
-BRD-K62724717,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCCCN1CCOCC1,0.979980801,45874638,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCCCN1CCOCC1,RQYBFYGSSBUGKH-BXXSPATCSA-N,54659427.0,508.269713124,1.1955000000000011,112.6
-BRD-K52474300,O=C(C[C@@H]1CC=CC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@@H](Cc2c[nH]c3ccccc23)NC1=O)N[C@H](CO)Cc1ccccc1,0.854941375,46161594,O=C(C[C@@H]1CC=CC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@@H](Cc2c[nH]c3ccccc23)NC1=O)N[C@H](CO)Cc1ccccc1,ULYKCDJWFHGPHT-MHKJYVMLSA-N,,754.336649812,5.721800000000005,158.85
-EVANS BLUE,Cc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4c3O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O.[Na+].[Na+].[Na+].[Na+],5.50985,46236005,Cc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4c3O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O.[Na+].[Na+].[Na+].[Na+],ATNOAWAQFYGAOY-UHFFFAOYSA-J,9409.0,959.9824105680004,-6.6843600000000025,370.74
-EPIRUBICIN HYDROCHLORIDE,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1.Cl,0.71446,46425781,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1.Cl,MWWSFMDVAYGXBV-FGBSZODSSA-N,65348.0,579.1507384599998,0.4230999999999994,206.07
-BRD-K26361872,CN1CCN(C(=O)C[C@@H]2CC[C@H](NC(=O)Cc3ccccn3)[C@@H](CO)O2)CC1,1.04867545,46549618,CN1CCN(C(=O)C[C@@H]2CC[C@H](NC(=O)Cc3ccccn3)[C@@H](CO)O2)CC1,HBUPPCLFCIMQJL-OKZBNKHCSA-N,54639720.0,390.22670543999993,-0.1870999999999969,95.0
-BRD-K00382459,COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@@H](Cc2ccccc2)Cn2cc(C3(O)CCCCC3)nn2)oc(C(C)=O)c1C(=O)OC,0.840525741,46913453,COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@@H](Cc2ccccc2)Cn2cc(C3(O)CCCCC3)nn2)oc(C(C)=O)c1C(=O)OC,FEOVAZANHKAXQF-GOTSBHOMSA-N,23920329.0,639.2904278920001,2.702799999999999,195.11
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-BRD-K27629142,Nc1nnnn1/N=C\c1ccc(O)cc1,1.010808057,47066024,Nc1nnnn1/N=C\c1ccc(O)cc1,KFHIRLBEHFSPGI-UHFFFAOYSA-N,785284.0,204.075958876,-0.1569000000000006,102.21
-BRD-K57156016,CCCNC(=O)N(C)C[C@H]1Oc2cc(C#Cc3cccc(F)c3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C,0.963462552,47097221,CCCNC(=O)N(C)C[C@H]1Oc2cc(C#Cc3cccc(F)c3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C,FEKCRXRPKGMVOW-WZOHSFFVSA-N,54621039.0,531.220320408,3.045500000000001,99.18
-BRD-K94913605,Cc1ccc(OCCn2c(CC(C)(C)C)nc3ccccc32)cc1,0.768125342,47272424,Cc1ccc(OCCn2c(CC(C)(C)C)nc3ccccc32)cc1,SQRQGENGELGKHP-UHFFFAOYSA-N,975824.0,322.204513452,5.012320000000004,27.05
-BRD-K84809197,COc1cc(N2CCN(S(C)(=O)=O)CC2)nc(C)n1,1.080176584,47423010,COc1cc(N2CCN(S(C)(=O)=O)CC2)nc(C)n1,SZTMVTFKSCLADW-UHFFFAOYSA-N,42473777.0,286.109961436,-0.1247799999999994,75.63
-BRD-K88033154,O=C(OCc1ccco1)c1ccc(-c2ccc(Cl)cc2)s1,0.963731034,47436130,O=C(OCc1ccco1)c1ccc(-c2ccc(Cl)cc2)s1,KPVWLKJSOCUEOK-UHFFFAOYSA-N,2823751.0,318.0117428920001,5.018500000000002,39.44
-BRD-A41616177,COc1ccc([C@H]([C@@H](O)Cc2ccccc2)N(C[C@H](/C=C/c2ccccc2)CC(=O)N(C)C)[C@@H](Cc2ccccc2)C(OC)OC)cc1,1.169638315,47513032,COc1ccc([C@H]([C@@H](O)Cc2ccccc2)N(C[C@H](/C=C/c2ccccc2)CC(=O)N(C)C)[C@@H](Cc2ccccc2)C(OC)OC)cc1,VOMVAIAKPGHJKI-JKCRECDGSA-N,,650.3719727000001,6.680000000000008,71.47000000000001
-BRD-A15578230,CCOC(=O)[C@H]1CSCCN1,0.981615614,47571160,CCOC(=O)[C@H]1CSCCN1,PGSDSYPPZAPZCW-ZCFIWIBFSA-N,7127793.0,175.066699656,0.2544999999999998,38.33
-BRD-K20556550,CCS(=O)(=O)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2C)[C@@H](CO)O1,0.925772056,47593716,CCS(=O)(=O)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2C)[C@@H](CO)O1,HATKUJHYXRUFAB-ARFHVFGLSA-N,54643659.0,420.138878616,0.5112200000000011,121.8
-BRD-K13154818,O=C(N/N=C/[C@H](O)[C@@H](O)[C@H](O)CO)c1ccccc1O,0.866727519,47622321,O=C(N/N=C/[C@H](O)[C@@H](O)[C@H](O)CO)c1ccccc1O,ZLFSQPGPNXCPPK-HBNTYKKESA-N,,284.100836232,-1.8172,142.61
-BRD-K44905730,Cn1cnc(CCNC(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)C3CC3)O2)c1,1.106880235,47658188,Cn1cnc(CCNC(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)C3CC3)O2)c1,GUWKGYLKFCPJGV-MKXGPGLRSA-N,54660548.0,420.237270124,0.0148000000000025,105.92
-SULBENTINE,S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1,1.2786,47671920,S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1,QFVAWNPSRQWSDU-UHFFFAOYSA-N,67686.0,314.091140576,3.937500000000002,6.48
-CEFTIBUTEN,Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1,0.146335,47717017,Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1,UNJFKXSSGBWRBZ-ZWNOBZJWSA-N,178967.0,410.035476168,-0.0481999999999998,162.92
-BRD-K62353271,NC[C@H](CC(=O)O)c1ccc(Cl)cc1,1.03961583,47884115,NC[C@H](CC(=O)O)c1ccc(Cl)cc1,KPYSYYIEGFHWSV-QMMMGPOBSA-N,44602.0,213.055656304,1.857,63.32000000000001
-BRD-K24579293,CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C,0.998081318,47982961,CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C,IQTMUVYLQOIYPF-WZOHSFFVSA-N,54634908.0,525.295119348,3.224800000000002,103.45
-PROPARGITE,C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1,1.26435,48141613,C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1,ZYHMJXZULPZUED-UHFFFAOYSA-N,4936.0,350.155180312,3.9192000000000022,44.760000000000005
-BRD-K16644532,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN(C)C)Oc2cc(C#CC(C)(C)O)ccc2S1(=O)=O,1.024592604,48169402,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)C(=O)CN(C)C,QRXMTQJSRFMEAJ-LQWHRVPQSA-N,54623204.0,495.2403069039999,0.5976000000000012,110.62
-BRD-K42957176,Nc1ccccc1OCc1ccccc1,0.877291848,48406651,Nc1ccccc1OCc1ccccc1,PLPVLSBYYOWFKM-UHFFFAOYSA-N,240548.0,199.099714036,2.847800000000001,35.25
-BRD-K09641512,O=C(Cc1cccs1)N1c2ccccc2Sc2ccccc21,1.034025804,48590476,O=C(Cc1cccs1)N1c2ccccc2Sc2ccccc21,AEGIWXZBYPSARG-UHFFFAOYSA-N,802546.0,323.043856036,5.1201000000000025,20.31
-BRD-K49713342,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](NC(=O)[C@@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1)C(C)(C)C,0.895456013,48628276,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](NC(=O)[C@@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1)C(C)(C)C,OSYJEGYVZCLGLF-MPOKNQLQSA-N,44201413.0,594.3469008239999,5.326900000000005,104.73
-"6,4'-DIHYDROXYFLAVONE",O=c1cc(-c2ccc(O)cc2)oc2ccc(O)cc12,1.04135,48658397,O=c1cc(-c2ccc(O)cc2)oc2ccc(O)cc12,FFULTBKXWHYHFQ-UHFFFAOYSA-N,182362.0,254.0579088,2.871200000000001,70.67
-ASCORBIC ACID,O=C1O[C@H](C(O)CO)C(O)=C1O,0.985495,48847009,O=C1O[C@H](C(O)CO)C(O)=C1O,CIWBSHSKHKDKBQ-DOAHDZERSA-N,54676536.0,176.032087976,-1.4073999999999995,107.22
-BRD-K56488838,C[C@@H](NC(=O)C[C@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1,0.981004415,48869668,C[C@@H](NC(=O)C[C@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1,NQVHKOMHSOOYQX-VBSBHUPXSA-N,54640507.0,417.226371092,0.3868000000000023,100.13
-BRD-K62040256,CC1(C)OCC(CO)([N+](=O)[O-])CO1,0.969298782,49089884,CC1(C)OCC(CO)([N+](=O)[O-])CO1,QELOUXQKMTYFPK-UHFFFAOYSA-N,300859.0,191.079372516,-0.2228999999999998,81.83
-METHYLATROPINE NITRATE,C[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.O=[N+]([O-])[O-],0.99986,49110446,C[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.O=[N+]([O-])[O-],NEDVJZNVOSNSHF-UHFFFAOYSA-N,5860.0,366.179086552,1.8364,112.73
-BRD-K29192012,Cc1cccc(Oc2ccc(NC(=O)C3CCC(C)CC3)cc2)c1,1.163758299,49155386,Cc1cccc(Oc2ccc(NC(=O)C3CCC(C)CC3)cc2)c1,TUMVHAACLCQCRQ-UHFFFAOYSA-N,4139874.0,323.18852904000005,5.552120000000005,38.33
-BRD-K01826526,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1,0.370477091,49435992,CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)Cl)N(C)C1,KDLRVYVGXIQJDK-WPMZVPFKSA-N,40469533.0,424.179870836,0.3895000000000003,102.26
-PYRITINOL,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,1.1116,49512241,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,SIXLXDIJGIWWFU-UHFFFAOYSA-N,14190.0,368.08644912,2.5708400000000013,106.70000000000002
-3alpha-HYDROXY-3-DEOXYANGOLENSIC ACID METHYL ESTER,C=C1C2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1CC(O)C(C)(C)C(CC(=O)OC)[C@@]21C,1.035655,49517684,C=C1C2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1CC(O)C(C)(C)C(CC(=O)OC)[C@@]21C,QFRUZVNPYYYLAN-BBJYNIMOSA-N,6708562.0,472.2461034919999,4.354100000000003,95.2
-"ISOTECTORIGENIN, 7-METHYL ETHER",COc1ccc(-c2coc3c(OC)c(OC)cc(O)c3c2=O)cc1,0.90787,49589072,COc1ccc(-c2coc3c(OC)c(OC)cc(O)c3c2=O)cc1,WVKDAMAQNQRJFP-UHFFFAOYSA-N,6708795.0,328.094688232,3.1914000000000016,78.13
-BRD-K60827396,Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)CN3CCOCC3)O[C@H]2CO)cc1,1.129568045,49953430,Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)CN3CCOCC3)O[C@H]2CO)cc1,NOSWHEXHJDDJKX-RLLQIKCJSA-N,54643381.0,455.209006776,0.0203200000000037,117.20000000000002
-BRD-K24880607,C=C(C(=O)O[C@H]1CC=C(C)C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2/C=C/1C)[C@@H]1CCC(=C)[C@@H]2C[C@H](O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(=C)[C@@H]2C1,1.087390992,50056438,C=C(C(=O)O[C@H]1CC=C(C)C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2/C=C/1C)[C@@H]1CCC(=C)[C@@H]2C[C@H](O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(=C)[C@@H]2C1,WKDJFXWTWKAFKJ-OCBYUYHASA-N,,744.3357063440001,2.4387000000000008,215.58
-BRD-K78846682,COC(=O)c1cnn2c(=O)cc(C)[nH]c12,1.063752773,50078135,COC(=O)c1cnn2c(=O)cc(C)[nH]c12,MUVPEYJOARGFDJ-UHFFFAOYSA-N,,207.064391148,0.1176199999999996,76.46
-TRIMETHOBENZAMIDE HYDROCHLORIDE,COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC.Cl,0.97531,50248692,COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC.Cl,WIIZEEPFHXAUND-UHFFFAOYSA-N,68385.0,424.176499708,3.004600000000002,69.26
-BRD-K98027560,CCc1nc2ccccc2nc1CC,0.953379524,50494992,CCc1nc2ccccc2nc1CC,HPPAQDIWWPYTAM-UHFFFAOYSA-N,2804829.0,186.115698448,2.754600000000001,25.78
-BRD-K05215369,CCCC1CCC(c2ccc(OC(=O)c3cccnc3)cc2)CC1,1.22791046,50703640,CCCC1CCC(c2ccc(OC(=O)c3cccnc3)cc2)CC1,PJTPFHGXIFZBKE-UHFFFAOYSA-N,3989860.0,323.18852904000005,5.374700000000004,39.19
-BRD-A68494823,CN1C=C(C(=O)OCCS(C)(=O)=O)C(C(=O)OCCS(C)(=O)=O)=CC(CCCO)=C[C@@H]1C1CC1,1.083160536,50731549,CN1C=C(C(=O)OCCS(C)(=O)=O)C(C(=O)OCCS(C)(=O)=O)=CC(CCCO)=C[C@@H]1C1CC1,CKZSTLLFDOWHLI-HXUWFJFHSA-N,,519.1596736359999,0.3952000000000018,144.35
-EFLORNITHINE HYDROCHLORIDE HYDRATE,Cl.NCCCC(N)(C(=O)O)C(F)F.O,0.95671,50732540,Cl.NCCCC(N)(C(=O)O)C(F)F.O,FJPAMFNRCFEGSD-UHFFFAOYSA-N,441361.0,236.07392646,-0.6304000000000001,120.84
-BRD-K33673199,COc1ccc(C(=O)Nc2ccc(CN3C(=O)[C@]4(O[C@H](CC(=O)N5Cc6ccccc6C[C@H]5CO)[C@@H]([Si](C)(C)c5ccc(OC)cc5)[C@@H]4C)c4ccccc43)cc2)cc1,0.979249852,50734521,COc1ccc(C(=O)Nc2ccc(CN3C(=O)[C@]4(O[C@H](CC(=O)N5Cc6ccccc6C[C@H]5CO)[C@@H]([Si](C)(C)c5ccc(OC)cc5)[C@@H]4C)c4ccccc43)cc2)cc1,UYVJFBCVKNRERT-KEKNAZNRSA-N,23748647.0,809.349627502,7.054800000000008,117.64
-BRD-K84909597,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)Cc1cncnc1,0.773477603,50815116,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cncnc2)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O,GVDJVSBPXRZCOM-UZINWLIJSA-N,54618485.0,512.245726632,2.9189000000000016,95.86
-BRD-K95736248,C=C/C=C/[C@@H]1C(=C)CN([C@@H](Cc2ccccc2)C(=O)OC)[C@H]1[C@@H](O)CCn1cc(CCC(=O)NO)nn1,1.258098675,50932157,C=C/C=C/[C@@H]1C(=C)CN([C@@H](Cc2ccccc2)C(=O)OC)[C@H]1[C@@H](O)CCn1cc(CCC(=O)NO)nn1,OJMKNTNGGMEPGP-DDRRAVBJSA-N,,509.2638192200001,1.8502,129.81
-BRD-A05874290,N[C@H](C(=O)O)[C@@H](OCc1ccccc1)C(=O)O,0.967684698,51092252,N[C@H](C(=O)O)[C@@H](OCc1ccccc1)C(=O)O,BYOBCYXURWDEDS-DTWKUNHWSA-N,102008942.0,239.079372516,0.0682999999999995,109.85
-BRD-K00885189,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(Br)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0.921477563,51200481,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(Br)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)cc1,ZFSVTLZMVLAXCM-MRUHUIDDSA-N,46903307.0,576.059955368,2.5470000000000006,113.45
-BRD-K70145911,CCOC(=O)C1CCN(c2cn[nH]c(=O)n2)CC1,0.842408395,51223772,CCOC(=O)C1CCN(c2cn[nH]c(=O)n2)CC1,PKUADNWOACSFMW-UHFFFAOYSA-N,9124455.0,252.122240372,-0.0555999999999998,88.17999999999999
-BRD-K68605656,Cc1ccc(S(=O)(=O)NCCC(=O)N2CCOCCOCCOCC2)cc1,0.91333427,51251271,Cc1ccc(S(=O)(=O)NCCC(=O)N2CCOCCOCCOCC2)cc1,INDYXYIUZFHQKH-UHFFFAOYSA-N,3110907.0,400.1668076159999,0.5554200000000014,94.17000000000002
-BRD-K29840076,O=S(=O)(N1CCOCC1)n1nnc2ccccc21,0.983063786,51343819,O=S(=O)(N1CCOCC1)n1nnc2ccccc21,QVDGGVFOMIPCOU-UHFFFAOYSA-N,973787.0,268.063011244,-0.1435999999999997,77.32000000000001
-ESCITALOPRAM OXALATE,CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.O=C(O)C(=O)O,0.928965,51349759,CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.O=C(O)C(=O)O,KTGRHKOEFSJQNS-BDQAORGHSA-N,146571.0,414.159100056,2.968580000000001,110.86
-SERTRALINE HYDROCHLORIDE,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl,0.141465,51411692,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl,BLFQGGGGFNSJKA-XHXSRVRCSA-N,63009.0,341.05048261599995,5.601400000000004,12.03
-BRD-K51244273,O=C(N/N=C/[C@H](O)[C@@H](O)[C@H](O)CO)c1ccccn1,1.019420936,51417704,O=C(N/N=C/[C@H](O)[C@@H](O)[C@H](O)CO)c1ccccn1,ADDKWDJGXXJARS-IVZWLZJFSA-N,,269.10117058000003,-2.1278,135.27
-BRD-K46676141,Nc1nnnn1CC(=O)OCC(=O)Nc1ccccc1,0.869189923,51495230,Nc1nnnn1CC(=O)OCC(=O)Nc1ccccc1,JNPVZWQENLYBMI-UHFFFAOYSA-N,674446.0,276.097088244,-0.5628000000000004,125.02
-BRD-K39196366,COc1ccccc1CN1C(=O)c2ccccc2[C@](Cc2ccccc2I)(C(=O)O)[C@@H]1c1ccc(CO)cc1,1.170821836,51527781,COc1ccccc1CN1C(=O)c2ccccc2[C@](Cc2ccccc2I)(C(=O)O)[C@@H]1c1ccc(CO)cc1,GLLUSXDVSKVOCY-NYDCQLBNSA-N,24058227.0,633.1012209959999,5.754500000000006,87.07000000000001
-BRD-K92596472,CC(C)(C)c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1,1.043629628,51559647,CC(C)(C)c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1,NNVRGFZIBKBTCM-UHFFFAOYSA-N,773715.0,321.134048856,5.255200000000004,29.1
-BRD-K24533701,CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3Cc3ccc4c(c3)OCO4)O2)CC1,0.857956798,51695554,CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3Cc3ccc4c(c3)OCO4)O2)CC1,ATLWFNODZSPTJE-VAWZGJIGSA-N,54659573.0,461.25258584,0.6887000000000019,83.94000000000001
-OROTIC ACID,O=C(O)c1cc(=O)[nH]c(=O)[nH]1,0.87723,51779780,O=C(O)c1cc(=O)[nH]c(=O)[nH]1,PXQPEWDEAKTCGB-UHFFFAOYSA-N,967.0,156.017106608,-1.2386,103.01999999999998
-LAWSONE,O=C1C=C(O)C(=O)c2ccccc21,1.01004,51820926,O=C1C=C(O)C(=O)c2ccccc21,CSFWPUWCSPOLJW-UHFFFAOYSA-N,,174.031694052,1.5075,54.37
-BRD-K57336887,COc1ccc2c(c1)[C@@H](NCC=C(C)C)[C@H](C)[C@H]2c1ccccc1,0.928873746,51874575,COc1ccc2c(c1)[C@@H](NCC=C(C)C)[C@H](C)[C@H]2c1ccccc1,SBHJCCSWOCFRKX-XGRCMKMKSA-N,73438788.0,321.209264484,5.073700000000004,21.26
-BRD-K54633638,COc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@H]1CO,0.975412461,52097478,COc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@H]1CO,BFZLTXFZYGJCKU-ZOBUZTSGSA-N,54644986.0,412.1668076159999,0.7983000000000002,113.96
-BRD-K33629176,COc1ccc(-c2noc(CSc3nc4sc(C)c(C)c4c(=O)n3-c3ccccc3)n2)cc1OC,0.909664272,52218369,COc1ccc(-c2noc(CSc3nc4sc(C)c(C)c4c(=O)n3-c3ccccc3)n2)cc1OC,ANUPNRLSFZLQII-UHFFFAOYSA-N,2233459.0,506.108247184,5.423540000000005,92.27
-BRD-K25500749,NNC(=O)Cn1nnc(N2CCCC2)n1,1.043125033,52310363,NNC(=O)Cn1nnc(N2CCCC2)n1,UHFIYZJSJICMQS-UHFFFAOYSA-N,2730063.0,211.118158036,-1.7367999999999997,101.96
-KETOCONAZOLE,CC(=O)N1CCN(c2ccc(OCC3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,0.74584,52407290,CC(=O)N1CCN(c2ccc(OCC3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,XMAYWYJOQHXEEK-NASUQTAISA-N,5702077.0,530.148760736,4.205800000000003,69.06
-BRD-K56330516,CCNC(=O)C[C@H]1C=C[C@H](NC(=O)C2CC2)[C@H](CO)O1,0.982200488,52443665,CCNC(=O)C[C@H]1C=C[C@H](NC(=O)C2CC2)[C@H](CO)O1,PTNZLTSLTQFTNQ-WOPDTQHZSA-N,54641488.0,282.157957184,-0.276699999999999,87.66000000000001
-BRD-K98822773,COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCO)O[C@]3(C(=O)N(Cc4cccc(N5CCCCC5=O)c4)c4ccccc43)[C@H]2C)cc1,0.743913692,52596742,COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCO)O[C@]3(C(=O)N(Cc4cccc(N5CCCCC5=O)c4)c4ccccc43)[C@H]2C)cc1,DHMQYPSHYIMNHO-WAVBEMQXSA-N,23748680.0,598.286298974,5.357300000000005,79.31
-BRD-A67687344,Cc1nc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cn1C,1.007973358,52732646,Cc1nc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cn1C,GLKNVOBMBAXNLP-QMMMGPOBSA-N,40482531.0,293.05039796000005,-0.8060799999999992,98.13
-BRD-A88708536,CO[C@H]1C[C@@H](O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)c2c(cc3cc(C)oc(=O)c3c2O)OC1=O,0.980232864,52862054,CO[C@H]1C[C@@H](O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)c2c(cc3cc(C)oc(=O)c3c2O)OC1=O,NSIUWPVISVFSGF-CPUKRQBTSA-N,38347624.0,486.1373408919999,-2.05688,216.58
-BRD-K74328492,COCC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C,1.078993619,52977364,COCC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C,FFFURRCNYDQQLE-MBOZVWFJSA-N,54620388.0,482.208672428,0.6824000000000014,116.61
-BRD-K09108865,Cc1nn(-c2nc3c(c(=O)n(CC(N)=O)c(=O)n3C)n2C)c(C)c1C,1.767154515,53010805,Cc1nn(-c2nc3c(c(=O)n(CC(N)=O)c(=O)n3C)n2C)c(C)c1C,OYGITFIBBXHARI-UHFFFAOYSA-N,16855863.0,345.154937468,-0.9700399999999992,122.73000000000002
-PHENIRAMINE MALEATE,CN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)/C=C\C(=O)O,0.98008,53029295,CN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)/C=C\C(=O)O,SSOXZAQUVINQSA-UHFFFAOYSA-N,443885.0,356.17360724799994,2.877,90.73
-CITRININ,CC1=C2C(=CO[C@H](C)[C@H]2C)C(O)=C(C(=O)O)C1=O,0.84336,53136951,CC1=C2C(=CO[C@H](C)[C@H]2C)C(O)=C(C(=O)O)C1=O,CQIUKKVOEOPUDV-IYSWYEEDSA-N,,250.084123548,1.721,83.83000000000001
-BRD-K10303270,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCCCN1CCOCC1,0.849775764,53217827,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCCCN1CCOCC1,RQYBFYGSSBUGKH-GPJHCHHRSA-N,54659432.0,508.269713124,1.1955000000000011,112.6
-MICONAZOLE NITRATE,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O,1.12775,53253223,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O,MCCACAIVAXEFAL-UHFFFAOYSA-N,68553.0,476.98166667999993,6.107100000000003,90.42
-BRD-K94150440,CN(C)C(=O)CSc1nnc(N)s1,1.018773857,53279414,CN(C)C(=O)CSc1nnc(N)s1,QZNOZEOYCVXUPW-UHFFFAOYSA-N,1281680.0,218.02960294,0.3005999999999998,72.11
-BRD-K32208828,COc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3)[C@H](c3ccc(O)cc3)N3[C@H](c4ccccc4)[C@H](c4ccccc4)OC(=O)[C@H]3[C@@H]2C(=O)N2CCCCCCC2)cc1,0.973479291,53291528,COc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3)[C@H](c3ccc(O)cc3)N3[C@H](c4ccccc4)[C@H](c4ccccc4)OC(=O)[C@H]3[C@@H]2C(=O)N2CCCCCCC2)cc1,MPGGYALRQFNNSP-QKUPMJNASA-N,6729295.0,771.3308361600001,7.864300000000009,108.40999999999998
-BRD-K87424134,OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O,0.920002164,53405242,OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O,WQZGKKKJIJFFOK-DVKNGEFBSA-N,79025.0,180.063388104,-3.2214000000000005,110.38
-BRD-A48730613,O=C(CCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@H](c3ccc([N+](=O)[O-])cc3)O2)cc1)NO,1.413832306,53427106,O=C(CCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@H](c3ccc([N+](=O)[O-])cc3)O2)cc1)NO,XDHCWRUUURVEJL-VOEQNQARSA-N,,736.25668524,9.039000000000003,166.06
-BRD-K10617880,Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCO,1.007547821,53599049,Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCO,PCNRDEGEIGXQEN-UHFFFAOYSA-N,4912465.0,291.133139404,-0.7044599999999999,86.46000000000001
-BRD-K66258324,CC[C@@H](N)Cn1c(=O)oc2ccccc21,0.867614037,53689669,CC[C@@H](N)Cn1c(=O)oc2ccccc21,KUYKXSZTGRADJQ-MRVPVSSYSA-N,46737130.0,206.105527688,1.3318,61.16
-DIPYRIDAMOLE,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,1.13923,53823055,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,IZEKFCXSFNUWAM-UHFFFAOYSA-N,3108.0,504.31725176,-0.0175999999999973,145.44
-BRD-K96424892,CCCCCCCCCCCCCCCC(=O)OC[C@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1,1.013335476,53994218,CCCCCCCCCCCCCCCC(=O)OC[C@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1,PXKHGMGELZGJQE-UKILVPOCSA-N,12598150.0,560.241992424,6.941200000000008,118.77
-BRD-K68737064,Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)NCCN3CCCCC3)O[C@H]2CO)cc1,1.0918755,54001787,Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)NCCN3CCCCC3)O[C@H]2CO)cc1,VUOOERVJSWLFKU-JBACZVJFSA-N,54639037.0,451.214092156,0.9500200000000004,107.97
-BRD-K81921258,Cc1noc(C)c1S(=O)(=O)/N=C/N(C)C,1.144268789,54152854,Cc1noc(C)c1S(=O)(=O)/N=C/N(C)C,GIBIAIBWHKEJCO-UHFFFAOYSA-N,2805733.0,231.067762276,0.5700400000000001,75.77
-ETHYL VANILLIN,CCOc1cc(C=O)ccc1O,1.016285,54286052,CCOc1cc(C=O)ccc1O,CBOQJANXLMLOSS-UHFFFAOYSA-N,8467.0,166.06299418,1.6034,46.53
-ISOPOMIFERIN,CC1(C)C=Cc2c(c3c(c4c(=O)c(-c5ccc(O)c(O)c5)coc24)OC(C)(C)CC3)O1,0.863655,54378811,CC1(C)C=Cc2c(c3c(c4c(=O)c(-c5ccc(O)c(O)c5)coc24)OC(C)(C)CC3)O1,FYVQSXRFGAIFQK-UHFFFAOYSA-N,20055152.0,420.1572884879999,5.159000000000005,89.13000000000001
-OXIBENDAZOLE,CCCOc1ccc2nc(NC(=O)OC)[nH]c2c1,1.21735,54380308,CCCOc1ccc2nc(NC(=O)OC)[nH]c2c1,RAOCRURYZCVHMG-UHFFFAOYSA-N,4622.0,249.11134134,2.53,76.24000000000001
-BRD-K02610196,O=C(C[C@@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccncc1,1.220728697,54392817,O=C(C[C@@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccncc1,ZJAQJJRCHWWGEL-FHWLQOOXSA-N,54640861.0,420.237270124,-0.5126999999999959,113.02
-BRD-K84235037,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cnccn2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O,0.975678247,54440882,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)c1cnccn1,KDJJTCSMQRMMRL-IEGUWTFLSA-N,54619695.0,500.20934112399993,2.5847000000000007,112.93
-BRD-K22371574,CN(C)S(=O)(=O)Nc1cccc(N)c1,0.647468056,54525440,CN(C)S(=O)(=O)Nc1cccc(N)c1,VGFFBNNZWLMHDF-UHFFFAOYSA-N,556821.0,215.072847656,0.4870999999999998,75.43
-SARSASAPOGENIN,C[C@H]1CC[C@@]2(OC1)OC1CC3C4CC[C@@H]5C[C@@H](O)CCC5(C)C4CCC3(C)C1[C@@H]2C,1.1283,54597697,C[C@H]1CC[C@@]2(OC1)OC1CC3C4CC[C@@H]5C[C@@H](O)CCC5(C)C4CCC3(C)C1[C@@H]2C,GMBQZIIUCVWOCD-MGBIJUMASA-N,168313466.0,416.329045268,5.793800000000006,38.69
-ZALTOPROFEN,CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2,1.049705,54618278,CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2,MUXFZBHBYYYLTH-UHFFFAOYSA-N,5720.0,298.066365308,3.764700000000002,54.37
-DIMETHYLCAFFEIC ACID,COc1ccc(/C=C/C(=O)O)cc1OC,1.050315,54677079,COc1ccc(/C=C/C(=O)O)cc1OC,HJBWJAPEBGSQPR-UHFFFAOYSA-N,16848.0,208.073558864,1.8016,55.760000000000005
-BRD-K81779733,CN(C)CCCNC(=O)C[C@H]1C=C[C@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1,1.130311262,54702424,CN(C)CCCNC(=O)C[C@H]1C=C[C@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1,ISYSKPLJKWXOBQ-NJAFHUGGSA-N,54639773.0,411.182792028,0.1074000000000033,107.97
-NOREPINEPHRINE TARTRATE,NC[C@H](O)c1ccc(O)c(O)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O,1.0909,54748202,NC[C@H](O)c1ccc(O)c(O)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O,WNPNNLQNNJQYFA-YIDNRZKSSA-N,25127519.0,319.090331124,-2.0327,201.77
-PHENELZINE SULFATE,NNCCc1ccccc1.O=S(=O)(O)O,0.223315,54934725,NNCCc1ccccc1.O=S(=O)(O)O,RXBKMJIPNDOHFR-UHFFFAOYSA-N,61100.0,234.067427928,0.0395999999999993,112.65
-BRD-K15940471,O=C(C[C@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccncc1,1.090631747,54965227,O=C(C[C@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccncc1,ZJAQJJRCHWWGEL-QYZOEREBSA-N,54640858.0,420.237270124,-0.5126999999999959,113.02
-BRD-K89162199,O=C(O)C[C@H]1C=C[C@@H](NC(=O)c2ccncc2)[C@H](CO)O1,0.948583857,55045170,O=C(O)C[C@H]1C=C[C@@H](NC(=O)c2ccncc2)[C@H](CO)O1,IZKTYYLZYIIGGX-UTUOFQBUSA-N,54641322.0,292.105921612,-0.0294000000000004,108.75
-BRD-K69957116,CC(C)NC(=O)N[C@@H]1C=C[C@H](CC(=O)NCCN2CCCC2)O[C@H]1CO,0.957038882,55119077,CC(C)NC(=O)N[C@@H]1C=C[C@H](CC(=O)NCCN2CCCC2)O[C@H]1CO,MSSSXTZXXUODGR-OAGGEKHMSA-N,54641632.0,368.24235550399993,-0.019399999999998,102.93
-SODIUM PHENYLBUTYRATE,O=C([O-])CCCc1ccccc1.[Na+],1.2445,55165394,O=C([O-])CCCc1ccccc1.[Na+],VPZRWNZGLKXFOE-UHFFFAOYSA-M,5258.0,186.065673872,-2.236799999999998,40.13
-BRD-K11997722,COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccccc1)O2,1.06884431,55376283,COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccccc1)O2,UQZSZBSQRCHQML-YYDVJCTNSA-N,54621938.0,501.193356712,1.6202999999999996,109.27
-BRD-K30261843,C[C@H]1[C@@H](OC(=O)/C=C/c2ccc(O)cc2)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,0.979242476,55775257,C[C@@H]1[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1OC(=O)/C=C/c1ccc(O)cc1,OJAGBDHRHPCDLN-NBINZMKISA-N,162897527.0,522.1737263999999,-0.2693000000000004,192.44
-BRD-K03938428,O=C(C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)N1CCC(Cc2ccccc2)CC1,0.795671427,55786987,O=C(C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)N1CCC(Cc2ccccc2)CC1,DIJDXEWYCGKGMN-HVCNVCAESA-N,54643648.0,502.193771312,2.6599000000000013,95.94
-BRD-K79998721,O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)N1CCC(Cc2ccccc2)CC1,0.880694222,55916372,O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)N1CCC(Cc2ccccc2)CC1,WRYGCQUVRYTJFJ-GPXOXTDOSA-N,54642236.0,504.209421376,2.883900000000001,95.94
-MINOXIDIL,Nc1cc(N2CCCCC2)nc(N)[n+]1[O-],1.069365,56183473,Nc1cc(N2CCCCC2)nc(N)[n+]1[O-],ZFMITUMMTDLWHR-UHFFFAOYSA-N,,209.1276601,-0.1302999999999997,95.11
-TIOGUANINE,Nc1nc(S)c2nc[nH]c2n1,0.910395,56270100,Nc1nc(S)c2nc[nH]c2n1,WYWHKKSPHMUBEB-UHFFFAOYSA-N,2723601.0,167.02656616,0.2237999999999999,80.48
-BRD-K66041631,CC[C@@H](O)CNNC(=O)OC(C)(C)C,1.217322559,56403858,CC[C@@H](O)CNNC(=O)OC(C)(C)C,BZIRZCRKOYOBDI-SSDOTTSWSA-N,,204.1473925,0.7865999999999997,70.59
-BRD-K72672981,Cc1cc(-c2ccccc2)nc(-c2ccccc2)c1C,0.860547457,56427583,Cc1cc(-c2ccccc2)nc(-c2ccccc2)c1C,ZSAQYCPABZZALP-UHFFFAOYSA-N,3110002.0,259.136099544,5.032440000000004,12.89
-BRD-K20366492,CC(C)(C)c1n[nH]c(C(C)(C)C)c1Cc1c(F)cccc1Cl,0.855252793,56442063,CC(C)(C)c1n[nH]c(C(C)(C)C)c1Cc1c(F)cccc1Cl,NNXGDPWRSUBNGO-UHFFFAOYSA-N,2742089.0,322.161204668,5.388000000000005,28.68
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-BRD-K76796560,NNC(=O)c1cc2ccccc2[nH]1,1.148986833,56897219,NNC(=O)c1cc2ccccc2[nH]1,DZLFRQHFFVRYEE-UHFFFAOYSA-N,231954.0,175.074561908,0.7713999999999996,70.91
-BRD-K07686205,Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)NCCc3ccccc3)CC[C@@H]21,0.983759108,56914245,Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)NCCc3ccccc3)CC[C@@H]21,YVDHEBOEZHLKCS-UARRHKHWSA-N,54658545.0,502.213757808,2.04202,105.17000000000002
-BRD-K60873020,O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F,0.973797708,56948632,O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F,MRHMXTIRULDPKA-LTOPPJTRSA-N,54645933.0,509.17622734,3.313000000000001,109.78000000000002
-BRD-K49310131,N#CCN(CC#N)C(=O)c1ccco1,0.862016595,56962947,N#CCN(CC#N)C(=O)c1ccco1,DAVOLXGOHHLJQW-UHFFFAOYSA-N,669411.0,189.053826464,0.7689600000000001,81.03
-BRD-K92080311,O=C(NCCN1CCOCC1)c1cccs1,1.125628624,57041235,O=C(NCCN1CCOCC1)c1cccs1,LGBGZNHEADAJIV-UHFFFAOYSA-N,652318.0,240.093248752,0.8101000000000005,41.57000000000001
-VERATRIC ACID,COc1ccc(C(=O)O)cc1OC,1.031835,57098901,COc1ccc(C(=O)O)cc1OC,DAUAQNGYDSHRET-UHFFFAOYSA-N,7121.0,182.0579088,1.402,55.760000000000005
-VINDOLINE,CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)C4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32,1.15245,57384124,CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)C4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32,CXBGOBGJHGGWIE-UDBGNGJRSA-N,16667702.0,456.2260367439998,1.6412999999999998,88.53999999999999
-BRD-K10558476,CCc1ccc(Nc2c3c(nc4ccccc24)CCC3)cc1,0.134740461,57401037,CCc1ccc(Nc2c3c(nc4ccccc24)CCC3)cc1,JBSYNQYOPVZBEN-UHFFFAOYSA-N,6622251.0,288.16264864,5.029500000000003,24.92
-BRD-K15020650,NC(=S)CS(=O)(=O)c1ccccn1,1.017085466,57604340,NC(=S)CS(=O)(=O)c1ccccn1,SXZDKXKPNUSOTB-UHFFFAOYSA-N,2744016.0,216.002719496,0.1413999999999999,73.05000000000001
-BRD-A01618832,CO[C@H]1C[C@@H](C[C@@H](C)[C@H]2CC(=O)[C@@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@@H](C)C[C@@H](C)C=C/C=C\C=C(C)[C@H](OC)C[C@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@H]3C(=O)O2)CC[C@@H]1O,0.927439751,58197555,CO[C@H]1C[C@@H](C[C@@H](C)[C@H]2CC(=O)[C@@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@@H](C)C[C@@H](C)C=C/C=C\C=C(C)[C@H](OC)C[C@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@H]3C(=O)O2)CC[C@@H]1O,QFJCIRLUMZQUOT-VGWAOODWSA-N,,913.5551415880002,6.180600000000008,195.43
-THEAFLAVIN MONOGALLATES,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(=O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)c2c1)c1cc(O)c(O)c(O)c1,0.901795,58244773,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(=O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)c2c1)c1cc(O)c(O)c(O)c1,KMJPKUVSXFVQGZ-WQLSNUALSA-N,169167.0,716.137734816,3.194900000000003,284.36
-BRD-K64478813,CO[C@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1,0.7220981,58293499,CO[C@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1,FYUSSFRUYFLLAK-SELNLUPBSA-N,54649090.0,532.1468564559999,2.9917200000000017,104.22
-ACENEURAMIC ACID,CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO,0.946065,58430246,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O,SQVRNKJHWKZAKO-PFQGKNLYSA-N,445063.0,309.105981188,-3.871799999999999,176.77999999999997
-BRD-K26155924,NNC(=O)Oc1ccccc1,0.976050103,58436226,NNC(=O)Oc1ccccc1,DNDTZRSLSJSECH-UHFFFAOYSA-N,134791.0,152.058577496,0.6486999999999998,64.35
-4-METHOXYDALBERGIONE,C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccccc1,1.0496,58548800,C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccccc1,RGSUZUQISVAJJF-UHFFFAOYSA-N,99926.0,254.094294308,2.564700000000001,43.370000000000005
-BRD-K56049801,COC(CNC1=Nc2ncccc2OC1)OC,0.945890211,58605289,COC(CNC1=Nc2ncccc2OC1)OC,GCHWYULQDXEXOO-UHFFFAOYSA-N,135454090.0,237.11134134,0.7124999999999997,64.97
-BRD-K03725660,O=C(C[C@H]1C=C[C@H](NC(=O)c2ccncc2)[C@@H](CO)O1)NCc1ccncn1,1.171606816,58645215,O=C(C[C@H]1C=C[C@H](NC(=O)c2ccncc2)[C@@H](CO)O1)NCc1ccncn1,PCRQGAVQTRGFGX-IXDOHACOSA-N,60189282.0,383.1593541520001,-0.0075999999999993,126.33
-BRD-K44613376,NC(=O)CN1C(=O)C(=O)c2cc(Cl)ccc21,0.966887089,58708491,NC(=O)CN1C(=O)C(=O)c2cc(Cl)ccc21,FCRIBMAHQQLAHJ-UHFFFAOYSA-N,18803070.0,238.014519764,0.3546000000000001,80.47
-BRD-K66309682,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)O[C@@H](CNC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1)c1ccccc1,1.271588607,58806450,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)O[C@@H](CNC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1)c1ccccc1,NOPBTFLPWKCWON-JMMYRPRQSA-N,,614.3156006959999,5.954800000000007,95.94
-BRD-K03816923,CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3c(c(C(=O)/C=C/c4ccccc4)c2O)OC(C)(C)C=C3)c1O,0.991794062,59086895,CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3c(c(C(=O)/C=C/c4ccccc4)c2O)OC(C)(C)C=C3)c1O,DEZFNHCVIZBHBI-UHFFFAOYSA-N,5103.0,516.1784178559999,5.396720000000009,144.52
-BRD-K97061157,COCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)COC)ccc3O[C@@H]2[C@@H](CO)O1,0.96564749,59102243,COCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)COC)ccc3O[C@@H]2[C@@H](CO)O1,SHBCFUNHSZQMRX-XEQBAVFLSA-N,54648456.0,408.1896512359999,0.4186000000000012,115.35000000000002
-TROPISETRON HYDROCHLORIDE,CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2.Cl,0.97933,59119296,CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2.Cl,XIEGSJAEZIGKSA-UHFFFAOYSA-N,9818540.0,320.129155592,3.371700000000002,45.33
-BRD-K39546571,COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H]1C,0.970794598,59347586,COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H]1C,HLIQDYQETVADJC-IECBHUPTSA-N,54632339.0,512.263484872,3.309600000000001,109.44
-CHLOROXINE,Oc1c(Cl)cc(Cl)c2cccnc12,0.5708,59373950,Oc1c(Cl)cc(Cl)c2cccnc12,WDFKMLRRRCGAKS-UHFFFAOYSA-N,2722.0,212.97481914,3.2472000000000003,33.120000000000005
-ARSANILIC ACID,Nc1ccc([As](=O)(O)O)cc1,1.015265,59492028,Nc1ccc([As](=O)(O)O)cc1,XKNKHVGWJDPIRJ-UHFFFAOYSA-N,7389.0,216.972014616,-1.1702000000000004,83.55000000000001
-BRD-K86677400,O=C(O)c1cncnc1N1CCCC1,0.965829141,59712345,O=C(O)c1cncnc1N1CCCC1,WYEKNJCOEKVUOK-UHFFFAOYSA-N,28905930.0,193.085126592,0.7749999999999999,66.32
-BRD-K93958303,CC1(C)CC(=O)C(=CNC(CO)(CO)CO)C(=O)C1,0.898884753,59715318,CC1(C)CC(=O)C(=CNC(CO)(CO)CO)C(=O)C1,OOAVPCKFZZJXSA-UHFFFAOYSA-N,,271.14197277200003,-0.8662000000000003,106.86
-BRD-K82523676,CC(C)/C(=N/O)c1ccccc1,1.000013524,59796257,CC(C)/C(=N/O)c1ccccc1,XGGRPWHGTGIDPM-UHFFFAOYSA-N,264231.0,163.099714036,2.520900000000001,32.59
-BRD-M27263364,CO[C@@H]1C=C[C@@H]2[C@H]1N2CCCO,0.926180097,59802045,CO[C@@H]1C=C[C@@H]2[C@H]1N2CCCO,AOBJVZOFOCOXRJ-PBVVMKELSA-N,21587239.0,169.11027872,0.0064000000000002,32.47
-BRD-K68697459,CC(C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,1.102916653,59850637,CC(C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,QLTCHMYAEJEXBT-ZEBDFXRSSA-N,11128.0,247.105587264,-1.8949199999999995,123.17000000000002
-BRD-K89575533,O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccc2c(c1)OCO2,0.965424024,59871573,O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccc2c(c1)OCO2,UEBBFDAUYMCGAV-XZNFPKDQSA-N,54646811.0,531.2005502679999,2.6924,128.24
-BRD-K25775236,Nc1nnc(SCC(=O)N2CCOCC2)[nH]1,1.123415446,60108261,Nc1nnc(SCC(=O)N2CCOCC2)[nH]1,FTEQCAQJNDOYSH-UHFFFAOYSA-N,976493.0,243.078995656,-0.6622000000000003,97.13
-BRD-A42599551,CNC[C@@H](O)Cn1cc(C)c(C(C)=O)c1C,1.019062585,60133050,CNC[C@@H](O)Cn1cc(C)c(C(C)=O)c1C,CCGSLTJKGBDFTP-LLVKDONJSA-N,1096362.0,224.15247788,0.8878399999999993,54.26
-alpha-HYDROXYDEOXYCHOLIC ACID,CC(CCC(=O)O)[C@H]1CCC2C3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C,1.2048,60136489,CC(CCC(=O)O)[C@H]1CCC2C3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C,DGABKXLVXPYZII-FKEALSDISA-N,6710661.0,392.29265976,4.477900000000004,77.76
-CHLORPYRIFOS,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,1.05845,60376332,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,SBPBAQFWLVIOKP-UHFFFAOYSA-N,2730.0,348.926283882,4.718100000000002,40.58
-SULBACTAM,CC1(C)C(C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,0.16625,60493167,CC1(C)C(C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,FKENQMMABCRJMK-LWOQYNTDSA-N,50161.0,233.035793452,-0.794999999999999,91.75
-CHLOROXYLENOL,Cc1cc(O)cc(C)c1Cl,0.15603,60630685,Cc1cc(O)cc(C)c1Cl,OSDLLIBGSJNGJE-UHFFFAOYSA-N,2723.0,156.034192588,2.662440000000001,20.23
-BRD-A51234868,C[C@]12C(=O)N(CCC(=O)O)C(=O)[C@H]1[C@@H]1C=C[C@@H]2C1,0.903180544,60729238,C[C@]12C(=O)N(CCC(=O)O)C(=O)[C@H]1[C@@H]1C=C[C@@H]2C1,ZVAJFORRABLTFP-ISDYYCSASA-N,,249.10010796,0.6583000000000001,74.68
-RACTOPAMINE HYDROCHLORIDE,CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1.Cl,1.05233,60807654,CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1.Cl,JHGSLSLUFMZUMK-UHFFFAOYSA-N,14010333.0,337.144471308,3.163900000000002,72.72
-SERATRODAST,CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O,1.15995,60963567,CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O,ZBVKEHDGYSLCCC-UHFFFAOYSA-N,2449.0,354.18310931199994,4.610000000000003,71.44
-BRD-K21050651,COc1ccc(-c2ccccn2)cc1,0.889383113,61090395,COc1ccc(-c2ccccn2)cc1,QUMXRZNAUFKBAS-UHFFFAOYSA-N,220239.0,185.084063972,2.757200000000001,22.12
-BRD-K69563420,Cc1c(N2CCCC2)cc2c(c1-n1cccc1)C(C)(C)CC2(C)C,0.98957761,61323908,Cc1c(N2CCCC2)cc2c(c1-n1cccc1)C(C)(C)CC2(C)C,ROGYGCKJOHAVKE-UHFFFAOYSA-N,334153.0,322.24089896,5.344820000000006,8.17
-BRD-K54430469,COc1ccccc1CN1C(=O)c2ccccc2[C@@]2(Cc3ccccc3N(CCCN(C)C)C2=O)[C@@H]1c1ccc(CO)cc1,1.035357215,61324824,COc1ccccc1CN1C(=O)c2ccccc2[C@@]2(Cc3ccccc3N(CCCN(C)C)C2=O)[C@@H]1c1ccc(CO)cc1,YIIIGMLAAMAVJZ-UNVMMQEESA-N,24058231.0,589.294056728,5.363600000000006,73.32000000000001
-BRD-K87602457,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2,1.054085739,61349717,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccc3c(c2)OCO3)Oc2cc(C#Cc3ccccc3F)ccc2S1(=O)=O,JDSMWWFCTGPOGF-FONBTEPMSA-N,54619803.0,594.1836005519999,3.4950000000000028,105.61
-BRD-K16794892,O=C(O)[C@@H]1C[C@@H]2C(=O)NCC(=O)N2[C@@H]1c1ccc(O)cc1,0.959412066,61361671,O=C1NCC(=O)N2[C@@H]1C[C@@H](C(=O)O)[C@H]2c1ccc(O)cc1,XXCHHAWXLBRHHY-CKYFFXLPSA-N,23806117.0,290.090271548,-0.1352000000000003,106.94
-BRD-K88313944,O=C(N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)c1ccccc1O,0.893401088,61379340,O=C(N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)c1ccccc1O,ZJSFVODGPMFUSX-ZDCRXTMVSA-N,,328.090665472,-2.3639999999999994,179.91
-BRD-K46551256,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCCCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,0.979440841,61529652,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCCCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,AUDUVEZVXXCJER-ROKPMTFOSA-N,54629567.0,506.2450579359999,2.491800000000002,96.38
-BRD-A95252549,NC(=O)C(C(N)=O)[C@H]1CCS(=O)(=O)C1,1.075015704,61546255,NC(=O)C(C(N)=O)[C@H]1CCS(=O)(=O)C1,CDFRCKQCUOMKER-BYPYZUCNSA-N,7073543.0,220.051777864,-1.992099999999999,120.32
-BRD-K89347187,Cc1[nH]c2ccccc2c1C(=O)CSc1ccc(Cl)cc1,1.168427794,61618957,Cc1[nH]c2ccccc2c1C(=O)CSc1ccc(Cl)cc1,UXCKFJXUDPKFFB-UHFFFAOYSA-N,1536697.0,315.048462748,5.104720000000003,32.86
-MECLIZINE HYDROCHLORIDE,Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.Cl.Cl,1.20185,61905130,Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.Cl.Cl,VCTHNOIYJIXQLV-UHFFFAOYSA-N,64713.0,462.139631968,6.399220000000007,6.48
-STIGMASTEROL,CCC(/C=C/[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)C(C)C,0.92469,62280923,CCC(/C=C/[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)C(C)C,HCXVJBMSMIARIN-SOVASGFASA-N,6708612.0,412.370516156,7.8008000000000095,20.23
-BRD-K11191624,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CC4=CCCCC4)ccc31)[C@H](C(=O)N1CCc3cc(OC)c(OC)cc3C1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(O)cc1,1.085770039,62314521,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CC4=CCCCC4)ccc31)[C@H](C(=O)N1CCc3cc(OC)c(OC)cc3C1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(O)cc1,OOIHEYNDKGXHJH-XRMZZOKZSA-N,6732247.0,927.373094896,8.294700000000008,144.38
-BRD-K41743657,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@@H]1CN(C)C(=O)Cc1ccncc1,0.814194737,62331244,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Cc2ccncc2)Oc2cc(C#Cc3ccccc3F)ccc2S1(=O)=O,FRFGYBSWUNYCIP-PFPZSTESSA-N,54618142.0,565.204670344,3.090200000000002,100.04
-BRD-A13388194,CC(C)C[C@@H](NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)O,1.163796712,62449184,CC(C)C[C@@H](NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)O,NXESQNUJANVCGE-LLVKDONJSA-N,2206888.0,355.083806264,-0.0059999999999986,149.18999999999997
-BRD-K25743956,O=C(CN1CCOCC1)N[C@H]1CC[C@H](CCn2cc(C3CC3)nn2)O[C@H]1CO,1.192424618,62742486,O=C(CN1CCOCC1)N[C@H]1CC[C@H](CCn2cc(C3CC3)nn2)O[C@H]1CO,BLQFBUSGGJWCTG-RYRKJORJSA-N,54645023.0,393.237604472,-0.0974999999999974,101.74
-BRD-K20197062,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,0.932123176,62772926,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,FXIXTIXYCSOXIT-WDCWYOMISA-N,44488016.0,646.246120556,5.033200000000005,137.51
-BRD-K56283394,COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1F)C[C@H](C)[C@H](OC)CN(C)C2=O,1.233801682,62878554,COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1F)C[C@H](C)[C@H](OC)CN(C)C2=O,PGMRKFIOHDIEMF-OSWQYVSFSA-N,54633748.0,501.263899472,3.416800000000002,80.34
-CINOCTRAMIDE,COc1cc(/C=C/C(=O)N2CCCCCCC2)cc(OC)c1OC,0.99813,62915912,COc1cc(/C=C/C(=O)N2CCCCCCC2)cc(OC)c1OC,MDGVCMGGLSOVIQ-UHFFFAOYSA-N,193983.0,333.194008344,3.518300000000002,48.0
-TENIPOSIDE,COc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)OC5[C@H](O)[C@H]3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O,0.561275,62995719,COc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)OC5[C@H](O)[C@H]3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O,NRUKOCRGYNPUPR-OQMCATNJSA-N,6708778.0,656.156362084,2.752900000000001,160.83
-TRIMETHADIONE,CN1C(=O)OC(C)(C)C1=O,0.554,63334115,CN1C(=O)OC(C)(C)C1=O,IRYJRGCIQBGHIV-UHFFFAOYSA-N,5576.0,143.058243148,0.3735999999999999,46.61
-BRD-K48957279,COCC(=O)N(C)C[C@@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C,0.908752422,63545551,COCC(=O)N(C)C[C@@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C,IWCIQXTVMOHXRP-NMMYMHLASA-N,54619883.0,506.2450579359999,2.4918000000000005,96.38
-BRD-K74245223,CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C,1.03751521,63618517,CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C,IQTMUVYLQOIYPF-RNHFSVANSA-N,54634907.0,525.295119348,3.224800000000002,103.45
-TRIMIPRAMINE MALEATE,CC(CN(C)C)CN1c2ccccc2CCc2ccccc21.O=C(O)/C=C\C(=O)O,0.9655,63824604,CC(CN(C)C)CN1c2ccccc2CCc2ccccc21.O=C(O)/C=C\C(=O)O,YDGHCKHAXOUQOS-UHFFFAOYSA-N,114766.0,410.2205574399999,3.8328000000000015,81.08
-TULOBUTEROL HYDROCHLORIDE,CC(C)(C)NCC(O)c1ccccc1Cl.Cl,1.06315,63874293,CC(C)(C)NCC(O)c1ccccc1Cl.Cl,RSLNRVYIRDVHLY-UHFFFAOYSA-N,41991.0,263.084369588,3.1833000000000022,32.26
-DIBUTYL SUBERATE,CCCCOC(=O)CCCCCCC(=O)OCCCC,1.01445,63904758,CCCCOC(=O)CCCCCCC(=O)OCCCC,LBXQUCHUHCBNTC-UHFFFAOYSA-N,85278.0,286.21440944,4.013600000000004,52.60000000000001
-BRD-K46161579,O=C(C[C@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCc1ccncc1,0.994102622,63961251,O=C(C[C@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCc1ccncc1,OPJMBNVAUHUOES-AABGKKOBSA-N,54640453.0,410.1954053120001,0.5688,113.44
-BRD-A08545227,N[C@H](c1ccc2c(c1)OCCO2)c1ccco1,0.993896292,64170207,N[C@H](c1ccc2c(c1)OCCO2)c1ccco1,MDZMAVNONYUYSJ-CYBMUJFWSA-N,7449344.0,231.089543276,2.0989,57.620000000000005
-BRD-K29096519,O=C(N[C@H]1C=C[C@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1ccc2c(c1)OCO2,1.309339873,64258058,O=C(N[C@H]1C=C[C@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1ccc2c(c1)OCO2,XISNOHWNWSOLEV-VKJFTORMSA-N,54643675.0,404.1583511079999,0.0785000000000004,106.56000000000002
-BRD-K78017478,CCOc1ccc(NC2=NC(=O)/C(=C/c3cc(Br)c(OCc4ccccc4)c(OC)c3)S2)cc1,0.89933695,64564446,CCOc1ccc(NC2=NC(=O)/C(=C/c3cc(Br)c(OCc4ccccc4)c(OC)c3)S2)cc1,ZWZIECNWQWQAMI-UHFFFAOYSA-N,136236578.0,538.056190316,6.517800000000005,69.15
-BRD-K47633800,[N-]=[N+]=NCc1ccccc1C[C@]1(C(=O)N2CCOCC2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1N=[N+]=[N-],0.969639627,64596054,[N-]=[N+]=NCc1ccccc1C[C@]1(C(=O)N2CCOCC2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1N=[N+]=[N-],KVDQICFBKMFZAV-IZEXYCQBSA-N,23863218.0,596.2495661239998,5.558300000000007,178.11000000000004
-BRD-K30862111,O=C(CCCCCC(=O)N/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NO,0.964798322,64640030,O=C(CCCCCC(=O)N/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NO,LQQVYHRRNAFUTI-HIAZDOBYSA-N,,351.16416476,-3.019799999999998,191.94
-TESTOSTERONE PROPIONATE,CCC(=O)O[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,1.1955,64755430,CCC(=O)O[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,PDMMFKSKQVNJMI-PPRDLICTSA-N,5701990.0,344.235144884,4.840100000000005,43.370000000000005
-BRD-K17997527,CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C,0.98113793,64887187,CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C,QGILEVYYFFUMMM-LZJOCLMNSA-N,54632732.0,561.2232748480001,2.9793000000000003,106.0
-BRD-K29246335,COc1cccc(-c2cn(CC[C@H]3CC[C@@H](NC(=O)CN(C)C)[C@@H](CO)O3)nn2)c1,0.846806927,65038139,COc1cccc(-c2cn(CC[C@H]3CC[C@@H](NC(=O)CN(C)C)[C@@H](CO)O3)nn2)c1,KWVYROQUXUCXNL-YVWKXTFCSA-N,54640479.0,417.237604472,0.9301000000000006,101.74
-BRD-K29098227,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)Cc1ccccc1,0.753552706,65184488,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)Cc1ccccc1,KWFRNIADRYRKOB-WATLYSKOSA-N,46903395.0,500.234493252,2.709600000000001,90.31
-BRD-K63391003,CC(C)(C)OC(=O)Cn1ccc(=O)[nH]c1=O,1.05271498,65263480,CC(C)(C)OC(=O)Cn1ccc(=O)[nH]c1=O,QLKHDTKOLCBXGQ-UHFFFAOYSA-N,2802880.0,226.095356928,-0.1216999999999996,81.16
-BRD-K14379200,NC1=NCCN1CC(=O)O,0.994715564,65406938,NC1=NCCN1CC(=O)O,AMHZIUVRYRVYBA-UHFFFAOYSA-N,2896.0,143.069476528,-1.2987000000000002,78.92
-BRD-K98905490,CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccc(F)c1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,0.990139185,65841106,CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccc(F)c1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,SWUULBNFSLTSOO-FHAGJXEFSA-N,54623996.0,516.209421376,3.3740000000000028,87.15
-RABEPRAZOLE SODIUM,COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C.[Na+],1.26995,65916492,COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C.[Na+],KRCQSTCYZUOBHN-UHFFFAOYSA-N,14720269.0,381.11230678,-0.3774799999999989,75.41
-AMLODIPINE BESYLATE,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=S(=O)(O)c1ccccc1,1.1043,65946147,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=S(=O)(O)c1ccccc1,ZPBWCRDSRKPIDG-UHFFFAOYSA-N,60496.0,566.1489646319999,3.199600000000002,154.25
-SCLAREOL,C=C[C@](C)(O)CC[C@H]1[C@@](C)(O)CC[C@H]2C(C)(C)CCC[C@@]21C,1.2085,66091932,C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@]1(C)O,XVULBTBTFGYVRC-DLRXZHIHSA-N,6998984.0,308.271530392,4.697200000000005,40.46
-BRD-K59018921,Cn1c(CC#N)n[nH]c1=S,1.027337394,66133465,Cn1c(CC#N)n[nH]c1=S,HZCRMZYIXZYCGX-UHFFFAOYSA-N,727888.0,154.031317192,0.5437699999999999,57.4
-BRD-K67756909,COc1cccc(NC(=O)N[C@@H]2CC[C@@H](CC(=O)N3CCOCC3)O[C@@H]2CO)c1,1.090497719,66381087,COc1cccc(NC(=O)N[C@@H]2CC[C@@H](CC(=O)N3CCOCC3)O[C@@H]2CO)c1,NIKOLBQWRIFBQT-RCCFBDPRSA-N,54644078.0,407.205635648,0.9741000000000006,109.36
-3beta-ACETOXYDEOXODIHYDROGEDUNIN,CC(=O)O[C@H]1CC[C@@]2(C)C(C[C@@H](OC(C)=O)[C@]3(C)C2CC[C@@]2(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]423)C1(C)C,0.867685,66774034,CC(=O)O[C@H]1CC[C@@]2(C)C(C[C@@H](OC(C)=O)[C@]3(C)C2CC[C@@]2(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]423)C1(C)C,LCTHKUJMKQOYDY-ZYIGBFDLSA-N,6708506.0,528.2723182399999,5.147300000000006,104.57000000000002
-BRD-K91090492,CC(C)CN1C(=O)[C@@]2(Cc3ccccc31)c1ccccc1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(CO)cc1,0.955688231,66798999,CC(C)CN1C(=O)[C@@]2(Cc3ccccc31)c1ccccc1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(CO)cc1,ROQJHCKRDCCIKA-SHUZPENHSA-N,23891079.0,530.256942948,6.059300000000008,60.85000000000001
-BRD-K55831743,O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccc2c(c1)OCO2,0.954033441,66828541,O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccc2c(c1)OCO2,UEBBFDAUYMCGAV-NCIXCNSDSA-N,54646807.0,531.2005502679999,2.6924,128.24
-BRD-K02556030,COC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)N2CCc3cc(OC)c(OC)cc3C2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccc(OCCO)cc1)C(=O)OC,1.464775738,66878034,COC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)N2CCc3cc(OC)c(OC)cc3C2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccc(OCCO)cc1)C(=O)OC,LJRSYWMHTGFQBW-YALXEUMRSA-N,6729423.0,933.347274072,5.634600000000006,179.46999999999997
-BRD-A82769570,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br,1.107320421,67032741,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br,WOVKYSAHUYNSMH-RRKCRQDMSA-N,6035.0,305.98513355200004,-1.0602,104.55
-BRD-K69783437,COCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2OC)O1,1.065722737,67133975,COCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2OC)O1,PBZVKVDKEZDOLV-QXOCSCLMSA-N,54658945.0,451.231850396,0.9891000000000012,118.59
-BRD-K28681963,C=C[C@H]1CCC=C2C(=O)CCC[C@@H]21,0.877148527,67224878,C=C[C@H]1CCC=C2C(=O)CCC[C@@H]21,HTWRPIFGQFRZGV-VHSXEESVSA-N,24867796.0,176.120115132,2.878000000000002,17.07
-BRD-K02760756,O=S(=O)(NCCN(C/C=C/c1ccc(F)cc1)C/C=C/c1ccc(F)cc1)c1cccc2cnccc12,1.030304998,67437626,O=S(=O)(NCCN(C/C=C/c1ccc(F)cc1)C/C=C/c1ccc(F)cc1)c1cccc2cnccc12,KXTGCOCVRXQWSH-UHFFFAOYSA-N,,519.1792045440001,5.520100000000005,62.3
-D-PHENYLALANINE,Cl.N[C@H](Cc1ccccc1)C(=O)O,0.937505,67448580,Cl.N[C@H](Cc1ccccc1)C(=O)O,ZAIZDXVMSSDZFA-DDWIOCJRSA-N,10921570.0,201.055656304,1.0628,63.32000000000001
-DICYCLOHEXYLUREA,O=C(NC1CCCCC1)NC1CCCCC1,0.999185,67551391,O=C(NC1CCCCC1)NC1CCCCC1,ADFXKUOMJKEIND-UHFFFAOYSA-N,4277.0,224.188863388,2.9510000000000014,41.13
-BRD-K15671588,CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2OC[C@H](C)N(C(=O)Nc2c(C)noc2C)C[C@H]1C,1.048198598,67589968,CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2OC[C@H](C)N(C(=O)Nc2c(C)noc2C)C[C@H]1C,YVANROYHCNRIDZ-FIAZIHOUSA-N,54636524.0,612.2463105840001,5.626940000000005,138.27
-TANGERITIN,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1,1.24525,67701920,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1,ULSUXBXHSYSGDT-UHFFFAOYSA-N,68077.0,372.12090298,3.503000000000003,76.36000000000001
-BRD-K65064613,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc3c(c2)OCCCO3)Oc2c(NC(=O)Nc3cccc4ccccc34)cccc2C1=O,1.060690107,67713137,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3cccc4ccccc34)c2O[C@H]1CN(C)S(=O)(=O)c1ccc2c(c1)OCCCO2,JOWFOMWMBJRPSY-CBUPUIKESA-N,46912152.0,688.2566852399999,5.185900000000004,146.74
-BRD-K57532686,Nc1ncnc2c1ncn2CCO,0.951087741,67734552,Nc1ncnc2c1ncn2CCO,VAQOTZQDXZDBJK-UHFFFAOYSA-N,242652.0,179.080709908,-0.5992000000000002,89.85000000000001
-SANGUINARIUM CHLORIDE,C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.[Cl-],0.82812,67742109,C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.[Cl-],GIZKAXHWLRYMLE-UHFFFAOYSA-M,68635.0,367.0611356079999,0.4320999999999995,40.8
-BRD-K07482874,C[C@@H](NC(=O)C[C@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1,1.114229752,67907735,C[C@@H](NC(=O)C[C@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1,NQVHKOMHSOOYQX-RSPOEFSDSA-N,54640516.0,417.226371092,0.3868000000000023,100.13
-DOXAZOSIN MESYLATE,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC.CS(=O)(=O)O,1.0361,67919594,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC.CS(=O)(=O)O,VJECBOKJABCYMF-UHFFFAOYSA-N,62978.0,547.173683888,1.2218000000000009,166.64
-NYLIDRIN HYDROCHLORIDE,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1.Cl,0.938825,67955278,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1.Cl,CLJHABUMMDMAFA-UHFFFAOYSA-N,13320.0,335.165206752,3.846800000000003,52.49
-OXOLINIC ACID,CCn1cc(C(=O)[O-])c(=O)c2cc3c(cc21)OCO3.[K+],0.16254,67991251,CCn1cc(C(=O)[O-])c(=O)c2cc3c(cc21)OCO3.[K+],IZMZWLYILJCPDW-UHFFFAOYSA-M,73440779.0,299.01960410000004,-2.882399999999998,80.59
-BRD-K14249891,CS(=O)(=O)c1ccccc1CC(=O)O,1.011906856,68265204,CS(=O)(=O)c1ccccc1CC(=O)O,HHYARTYRXSPXKG-UHFFFAOYSA-N,13689658.0,214.0299798,0.7172000000000001,71.44
-BRD-K63920153,CN(C)CCCNC(=O)C[C@@H]1C=C[C@H](NC(=O)Cc2cccnc2)[C@H](CO)O1,0.909185914,68299608,CN(C)CCCNC(=O)C[C@@H]1C=C[C@H](NC(=O)Cc2cccnc2)[C@H](CO)O1,DTKWTAJBQNGVNM-BZSNNMDCSA-N,54640763.0,390.22670543999993,-0.117199999999997,103.79000000000002
-KATACINE,Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2,1.00302,68465646,Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2,NVTLDVSBUJGIAD-GHFVFVICSA-N,6708803.0,914.1905582360002,3.560700000000014,391.8300000000001
-BRD-K76068003,Cc1cccc(/C=C2\CS/C(=C\c3cccc(C)c3)C2=O)c1,1.077178756,68645045,Cc1cccc(/C=C2\CS/C(=C\c3cccc(C)c3)C2=O)c1,FTTVEJUDKAEMHH-UHFFFAOYSA-N,4534772.0,306.107836196,5.043840000000004,17.07
-BRD-K58237946,COc1ccccc1CN1C(=O)c2ccccc2[C@](Cc2ccccc2I)(C(=O)NCC(F)(F)F)[C@@H]1c1ccc(CO)cc1,0.97896774,68697694,COc1ccccc1CN1C(=O)c2ccccc2[C@](Cc2ccccc2I)(C(=O)NCC(F)(F)F)[C@@H]1c1ccc(CO)cc1,DCGVYRXHIWQAPZ-DITALETJSA-N,23891074.0,714.1202401,6.348400000000006,78.87
-ACEMETACIN,COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,1.2352,68924188,COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,FSQKKOOTNAMONP-UHFFFAOYSA-N,1981.0,415.082264976,3.4705200000000014,94.82999999999998
-PIMOBENDAN,COc1ccc(-c2nc3cc(C4=NNC(=O)CC4C)ccc3[nH]2)cc1,1.049885,69107708,COc1ccc(-c2nc3cc(C4=NNC(=O)CC4C)ccc3[nH]2)cc1,GLBJJMFZWDBELO-UHFFFAOYSA-N,4823.0,334.142975816,3.098600000000001,79.37
-BRD-K43952157,Clc1ccc(/C=C/c2nc3cccc4cccc([nH]2)c43)cc1,1.099089566,69410892,Clc1ccc(/C=C/C2=Nc3cccc4cccc(c34)N2)cc1,PFSIIDWJNLZHDU-UHFFFAOYSA-N,750291.0,304.076726096,5.662100000000003,24.39
-BRD-K70561408,Cc1cc(C)nc(N2CC(=O)NC2=N)n1,0.994635148,69509347,Cc1cc(C)nc(N2CC(=O)NC2=N)n1,LMVCWWGMLDYMPS-UHFFFAOYSA-N,945041.0,205.096359972,-0.0355900000000001,81.97000000000001
-BRD-K80652460,COc1cccc(C#Cc2ccc3c(c2)O[C@H](CN(C)C(C)=O)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1,0.716632718,69518357,COc1cccc(C#Cc2ccc3c(c2)O[C@H](CN(C)C(C)=O)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1,OHPZYOBQRAYBMQ-OSWQYVSFSA-N,54621154.0,500.1981077439999,2.3419,96.38
-BRD-K37272879,O=C(CN1CCOCC1)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](CO)O1,1.056846363,69648488,O=C(CN1CCOCC1)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](CO)O1,GSQYQSMPSCYPFS-QRQLOZEOSA-N,54643360.0,475.1543843599999,0.3653000000000022,117.20000000000002
-BRD-K43368858,C=C1C(c2ccc(C)cc2)=CCc2cc(C)cc(C)c21,0.903594391,69800592,C=C1C(c2ccc(C)cc2)=CCc2cc(C)cc(C)c21,LPUBIDJYIRFDOT-UHFFFAOYSA-N,6610345.0,260.15650064,5.264760000000004,0.0
-BRD-K53748620,COC(=O)c1ccc2c(c1)no[n+]2[O-],1.030542537,69816331,COC(=O)c1ccc2c(c1)no[n+]2[O-],RNWZDPNHUZUYQZ-UHFFFAOYSA-N,335516.0,194.032756672,0.2477999999999999,79.27
-SINENSETIN,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC,0.939755,69886937,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC,LKMNXYDUQXAUCZ-UHFFFAOYSA-N,145659.0,372.12090298,3.503000000000003,76.36000000000001
-ACONITIC ACID,O=C(O)/C=C(\CC(=O)O)C(=O)O,1.057755,69927666,O=C(O)/C=C(\CC(=O)O)C(=O)O,GTZCVFVGUGFEME-UHFFFAOYSA-N,309.0,174.016437912,-0.4432999999999996,111.9
-BRD-A51486611,O=C(NCCCn1ccnc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(F)cc1,1.01113029,69961920,O=C(NCCCn1ccnc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(F)cc1,VYHFLUPKIDICTR-MRXNPFEDSA-N,40785469.0,439.1325680239999,-0.3080999999999989,122.63
-BETAINE HYDROCHLORIDE,C[N+](C)(C)CC(=O)[O-].Cl,1.001275,70120213,C[N+](C)(C)CC(=O)[O-].Cl,HOPSCVCBEOCPJZ-UHFFFAOYSA-N,11545.0,153.055656304,-1.1357,40.13
-BRD-K69418454,Cn1c[n+](NC(=O)c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cn1,1.006606095,70403280,Cn1c[n+](NC(=O)c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cn1,RWNPGXYTYPFLJI-UHFFFAOYSA-O,3953451.0,344.09894496809,-0.6876999999999998,114.47999999999998
-AVOCADENOFURAN,C=CCCCCCCCCCCCc1ccco1,1.12495,70469358,C=CCCCCCCCCCCCc1ccco1,KNKVJBRMGKXDGO-UHFFFAOYSA-N,6857792.0,248.214015516,5.909100000000006,13.14
-BRD-K93346230,C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N2[C@H]1c1cccc(OCCO)c1,0.917626383,70580753,C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N2[C@H]1c1cccc(OCCO)c1,HQBKISRRVRQNDF-FWEHEUNISA-O,23946997.0,537.30714683209,1.659600000000003,107.97
-BRD-K69390371,O=C(O)CCCCc1ccc(F)cc1,1.032652359,70612513,O=C(O)CCCCc1ccc(F)cc1,BXEFPLJKYWEEAN-UHFFFAOYSA-N,2734670.0,196.089957876,2.623100000000001,37.3
-JAMAICIN,COc1cc2c(cc1-c1coc3c4c(ccc3c1=O)OC(C)(C)CC4)OCO2,0.851525,70615483,COc1cc2c(cc1-c1coc3c4c(ccc3c1=O)OC(C)(C)CC4)OCO2,CMRKWZWNFFFDOQ-UHFFFAOYSA-N,6708767.0,380.12598836,4.300900000000005,67.13000000000001
-BRD-A74457435,C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)[C@@H]1CC3)[C@@H](C)C(=O)O,1.467590111,70717544,C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)[C@@H]1CC3)[C@@H](C)C(=O)O,HMOMGSPWDYKCAH-YOCPHHQVSA-N,163079739.0,572.3713040039999,6.786200000000006,121.13
-BRD-K16572776,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,1.017689085,70848994,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,FSZZBTJTBAEZDV-BXWFABGCSA-N,54621795.0,474.1494432999999,0.3445000000000009,113.45
-ISOPEONOL,COc1cc(O)ccc1C(C)=O,0.934425,71182075,COc1cc(O)ccc1C(C)=O,XPHIPEXPAGCEBM-UHFFFAOYSA-N,529402.0,166.06299418,1.6034,46.53
-BRD-K05911305,NC(=O)CSCC(=O)Nc1ccccc1F,0.986753823,71309201,NC(=O)CSCC(=O)Nc1ccccc1F,IFURFBUWMMMGKW-UHFFFAOYSA-N,1247815.0,242.052526812,0.9826999999999996,72.19
-ROPINIROLE HYDROCHLORIDE,CCCN(CCC)CCc1cccc2c1CC(=O)N2.Cl,1.040685,71316659,CCCN(CCC)CCc1cccc2c1CC(=O)N2.Cl,XDXHAEQXIBQUEZ-UHFFFAOYSA-N,68727.0,296.16554110000004,3.2675000000000023,32.34
-BRD-K54759237,O=S(=O)(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2Cl)[C@H](CO)O1)c1ccc(F)cc1,0.921332579,71462350,O=S(=O)(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2Cl)[C@H](CO)O1)c1ccc(F)cc1,LGZYWNFZNYZREL-IPELMVKDSA-N,54644176.0,506.074834388,2.0345,121.8
-BRETYLIUM TOSYLATE,CC[N+](C)(C)Cc1ccc(Br)cc1.Cc1ccc(S(=O)(=O)[O-])cc1,1.13315,71643669,CC[N+](C)(C)Cc1ccc(Br)cc1.Cc1ccc(S(=O)(=O)[O-])cc1,WGKKOBZFJDFUAX-UHFFFAOYSA-M,5702182.0,413.0660267279999,3.9445200000000034,57.2
-BRD-K01386948,CN(C)CCCNC(=O)C1CCNCC1,1.002916634,71840456,CN(C)CCCNC(=O)C1CCNCC1,IYOJOIMVFKLABR-UHFFFAOYSA-N,2186960.0,213.184112356,0.053900000000001,44.370000000000005
-DIMETHOATE,CNC(=O)CSP(=S)(OC)OC,1.06775,71939544,CNC(=O)CSP(=S)(OC)OC,MCWXGJITAZMZEV-UHFFFAOYSA-N,3082.0,228.999621874,0.9829,47.56
-BRD-K31160568,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ncc(Br)cc2C1=O,0.946329669,71970915,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1,QFFXDJBPBBEHRC-TYILLQQXSA-N,54626446.0,529.0682322199999,2.524000000000001,100.04
-BRD-K15186539,COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCCCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,1.024908395,72004308,COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCCCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,AUDUVEZVXXCJER-DCLXLUIPSA-N,54629563.0,506.2450579359999,2.491800000000002,96.38
-BRD-K90440083,O=C1NC(=O)/C(=C\c2ccccc2)N1,1.068976483,72415157,O=C1NC(=O)/C(=C\c2ccccc2)N1,UDTSPKADQGPZFS-UHFFFAOYSA-N,97857.0,188.058577496,0.8669,58.2
-BRD-K67929050,COc1ccccc1CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1,0.92679613,72433933,COc1ccccc1CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1,HVUATDLDOVDXQF-GBAAUQCPSA-N,54659886.0,517.197963424,3.1963000000000017,109.36
-BRD-K31992830,Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@H](CC(=O)NCCCN(C)C)O[C@H]1CO,0.810708638,72452142,Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@H](CC(=O)NCCCN(C)C)O[C@H]1CO,BTLHSRCDNJLGMU-OAGGEKHMSA-N,54641007.0,411.248169156,0.7794400000000008,128.95999999999998
-BRD-A70083328,Cc1ncc([N+](=O)[O-])n1C[C@@H](C)O,1.000974819,72822296,Cc1ncc([N+](=O)[O-])n1C[C@@H](C)O,KPQZUUQMTUIKBP-RXMQYKEDSA-N,667451.0,185.080041212,0.4805199999999999,81.19
-ADONITOL,OC[C@H](O)[C@H](O)[C@H](O)CO,1.032835,72841754,OC[C@@H](O)[C@@H](O)[C@@H](O)CO,HEBKCHPVOIAQTA-ZXFHETKHSA-N,,152.068473484,-2.9463000000000004,101.15
-SUPLATAST TOSYLATE,CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1,1.01756,72851091,CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1,RYVJQEZJUFRANT-UHFFFAOYSA-N,71773.0,499.1698443959999,2.5684200000000006,124.98999999999998
-BRD-K20817462,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)N[C@H]1CCN(Cc2ccccc2)C1,0.954434131,72933266,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)N[C@H]1CCN(Cc2ccccc2)C1,IAYWLRNWEIWCBL-VHFKECKOSA-N,54659927.0,577.201334552,2.4188,108.41
-BRD-K92110346,O=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2ccccc2F)[C@H](CO)O1)NCCCN1CCOCC1,0.966741844,73102295,O=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2ccccc2F)[C@H](CO)O1)NCCCN1CCOCC1,UJHVJOLUCVEDGK-WDSOQIARSA-N,54641265.0,473.199584964,0.2411000000000009,117.2
-TENATOPRAZOLE,COc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2n1,1.25055,73422530,COc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2n1,ZBFDAUIVDSSISP-UHFFFAOYSA-N,636411.0,346.10996143600005,2.29474,89.99000000000001
-BRD-K60445872,Cn1cnc(CCNC(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)C3CC3)O2)c1,0.80015345,73434210,Cn1cnc(CCNC(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)C3CC3)O2)c1,GUWKGYLKFCPJGV-HCXYKTFWSA-N,54660552.0,420.237270124,0.0148000000000025,105.92
-BRD-K67436753,CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)CN2CCOCC2)C[C@@H]1C,0.992167954,73463842,CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)CN2CCOCC2)C[C@@H]1C,HLCWHLUNBPMFJM-GLDPYIMESA-N,54636144.0,516.294785,1.699900000000001,100.65
-CEFOXITIN SODIUM,CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21.[Na+],0.86944,73523345,CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21.[Na+],GNWUOVJNSFPWDD-XMZRARIVSA-M,23667300.0,449.032736132,-4.232099999999998,151.09
-BRD-K41350308,CN(C)CCNc1ccc(CN)cc1,1.128558138,73587242,CN(C)CCNc1ccc(CN)cc1,CKHNOFPVRNVWQF-UHFFFAOYSA-N,22693559.0,193.157897608,1.1188,41.29
-BRD-K29647904,COCCNC(=O)C[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](CO)O1,0.983606589,73701416,COCCNC(=O)C[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](CO)O1,UPVCWZZYHIDEAZ-OIISXLGYSA-N,54641651.0,400.1668076159999,0.3345200000000022,113.96
-BRD-K22304715,Cn1cnc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)c1,1.028693592,73823304,Cn1cnc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)c1,RVDWTGCIOVVFDR-HSALFYBXSA-N,54641288.0,477.204590092,0.3458000000000015,117.0
-2-METHOXYRESORCINOL,COc1c(O)cccc1O,1.00444,73886776,COc1c(O)cccc1O,QFYYAIBEHOEZKC-UHFFFAOYSA-N,121805.0,140.047344116,1.1063999999999996,49.69
-BRD-A00308659,N[C@@H](CC(=O)O)c1cccc([N+](=O)[O-])c1,1.08902406,73972071,N[C@@H](CC(=O)O)c1cccc([N+](=O)[O-])c1,SJBFILRQMRECCK-QMMMGPOBSA-N,706689.0,210.0640568,1.0693,106.46
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-ARGININE HYDROCHLORIDE,Cl.N=C(N)NCCCC(N)C(=O)O,1.07075,74796649,Cl.N=C(N)NCCCC(N)C(=O)O,KWTQSFXGGICVPE-UHFFFAOYSA-N,85880.0,210.0883534,-0.9166299999999994,125.22
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-BRD-K04441764,COc1cccc(OC)c1C(=O)NN,1.037757859,74934201,COc1cccc(OC)c1C(=O)NN,IAGDFYJEYKQMPQ-UHFFFAOYSA-N,2806104.0,196.084792244,0.3073000000000001,73.58
-BRD-K29738524,NCCn1cccn1,1.024607195,75855088,NCCn1cccn1,UIWDESVQLUNCRV-UHFFFAOYSA-N,1133022.0,111.079647288,-0.1582000000000005,43.84
-BRD-A15276725,COC(=O)c1cc(=O)nc2n1[C@H]1O[C@H](CO)[C@H](O)[C@H]1O2,1.031628631,75967344,COC(=O)c1cc(=O)nc2n1[C@H]1O[C@H](CO)[C@H](O)[C@H]1O2,GHWRPIWERNQUAK-JYFAAPFMSA-N,7177130.0,284.064450724,-1.9584999999999992,120.11
-BRD-K44152881,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnccn2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O,1.131818302,76015467,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)c1cnccn1,KDJJTCSMQRMMRL-STSQHVNTSA-N,54619691.0,500.20934112399993,2.5847000000000007,112.93
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-BRD-K85671993,O=C(Cc1ccccn1)NCC[C@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1,0.928333757,77270989,O=C(Cc1ccccn1)NCC[C@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1,RLKWOXOHJMZSAQ-QYZOEREBSA-N,54645327.0,420.2372701239999,-0.5126999999999968,113.02
-ESTRADIOL CYPIONATE,C[C@]12CCC3c4ccc(O)cc4CCC3C1CC[C@@H]2OC(=O)CCC1CCCC1,1.33535,77329144,C[C@]12CCC3c4ccc(O)cc4CCC3C1CC[C@@H]2OC(=O)CCC1CCCC1,UOACKFBJUYNSLK-OCTSOESTSA-N,5702051.0,396.266445012,6.130500000000006,46.53
-BRD-K66433595,NCc1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2,0.110350017,77355852,NCc1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2,PUKFUTRDKSJPJQ-UHFFFAOYSA-N,90480677.0,307.20484780000004,3.7988000000000026,43.84
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-BRD-K12847669,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2O[C@H]1CN(C)S(C)(=O)=O,1.043141735,77471714,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2O[C@H]1CN(C)S(C)(=O)=O,DKOVWVASQXGVPX-ZOCZFRKYSA-N,54625413.0,500.145106868,2.1527000000000003,104.22
-MELENGESTROL ACETATE,C=C1CC2C3C=C(C)C4=CC(=O)CC[C@]4(C)C3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O,0.97951,77562072,C=C1CC2C3C=C(C)C4=CC(=O)CC[C@]4(C)C3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O,UDKABVSQKJNZBH-PQQMIVRBSA-N,45006159.0,396.230059504,4.741400000000004,60.440000000000005
-BRD-K50081154,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1F)[C@H](C)CN([C@H](C)CO)S2(=O)=O,1.025973286,77652270,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1F)[C@H](C)CN([C@H](C)CO)S2(=O)=O,SCAGSFUEOIDWQV-IECBHUPTSA-N,54623677.0,533.199584964,2.7561000000000013,108.41
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-IRSOGLADINE MALEATE,Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1.O=C(O)/C=C\C(=O)O,0.83944,78024313,Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1.O=C(O)/C=C\C(=O)O,PJLVTVAIERNDEQ-UHFFFAOYSA-N,119549.0,371.018809192,1.7216,165.30999999999997
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-BRD-K27400991,COCC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(OC)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C,1.040334103,78353980,COCC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(OC)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C,XDLHQIAWJMBGCC-YZZKKUAISA-N,54626457.0,506.208672428,2.2356,105.61
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-D-(-)-FRUCTOSE ,OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O,1.0968,91747862,OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O,RFSUNEUAIZKAJO-ARQDHWQXSA-N,439709.0,180.063388104,-3.2198,110.38
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-DEFLAZACORT,CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1CC1C3CCC4=CC(=O)C=C[C@]4(C)C3[C@@H](O)C[C@@]12C,0.93061,91913815,CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1CC1C3CCC4=CC(=O)C=C[C@]4(C)C3[C@@H](O)C[C@@]12C,FBHSPRKOSMHSIF-JEHHHYCTSA-N,10411040.0,441.215137712,2.5632,102.26
-EUPARIN,C=C(C)c1cc2cc(C(C)=O)c(O)cc2o1,1.16515,91916710,C=C(C)c1cc2cc(C(C)=O)c(O)cc2o1,OPUFDNZTKHPZHM-UHFFFAOYSA-N,119039.0,216.078644244,3.374100000000002,50.44
-BRD-K16631165,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2F)O1)NCc1ccccc1Cl,0.99113595,92026475,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2F)O1)NCc1ccccc1Cl,GTJHAWDXWRPWPT-OSZJIOELSA-N,54660267.0,526.134063516,2.4836,105.17
-BRD-K35168091,CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCCN3CCCCC3)O[C@H]1CO2,0.93912725,92040949,CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCCN3CCCCC3)O[C@H]1CO2,XSXMRKVSNLEPLF-SFLYRZDNSA-N,54655476.0,500.29987038,2.798,100.21
-BRD-K12347712,C=C1C=[N+]([O-])N(c2ccc(C(=O)O)cc2)N1,0.962091757,92075373,C=C1C=[N+]([O-])N(c2ccc(C(=O)O)cc2)N1,DSCYICBDOOQLGW-UHFFFAOYSA-N,,219.064391148,0.7191999999999998,78.64
-FLUPHENAZINE HYDROCHLORIDE,Cl.Cl.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0.489115,92173447,Cl.Cl.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,MBHNWCYEGXQEIT-UHFFFAOYSA-N,67356.0,509.128223536,5.151700000000005,29.950000000000003
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-BRD-K03082695,O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCN1CCCCC1,1.083923829,92308311,O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCN1CCCCC1,ODPBSEVTJBXXEN-YZGWKJHDSA-N,54643198.0,455.18902028,0.7807000000000004,107.97
-BRD-K46213558,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1,0.740369829,92381604,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1,QFZJHZHMVOYDKX-STXHMFSFSA-N,54625392.0,564.039968872,2.677500000000001,104.22
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-BRD-K46904124,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)N[C@H]1CCN(Cc2ccccc2)C1,0.937023694,92489767,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)N[C@H]1CCN(Cc2ccccc2)C1,IAYWLRNWEIWCBL-JEDUSWOHSA-N,54659916.0,577.201334552,2.4188,108.41
-BRD-K26531250,CN(C)CC(=O)N[C@@H]1C=C[C@@H](CC(=O)O)O[C@@H]1CO,1.006848329,92625080,CN(C)CC(=O)N[C@@H]1C=C[C@@H](CC(=O)O)O[C@@H]1CO,HTSBEVWIOJXNCL-IVZWLZJFSA-N,60189151.0,272.13722174000003,-1.1765999999999972,99.1
-ERYTHROSINE SODIUM,O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+],1.03635,92828422,O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+],IINNWAYUJNWZRM-UHFFFAOYSA-L,27872.0,879.6189538520001,-1.5717,93.4
-BRD-K95593287,COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ncc(C#C[C@@H](C)O)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0.947642884,93025647,COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ncc(C#C[C@@H](C)O)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,KYMGWFOXQLRQNH-LUCIHVKJSA-N,54627919.0,510.247834808,2.2064999999999992,124.46
-BRD-A20309731,NC[C@H]1CCN(c2ccc(Oc3ccccc3)cc2)C1,0.977708354,93101404,NC[C@H]1CCN(c2ccc(Oc3ccccc3)cc2)C1,KSAYRSQZHOMJDQ-CQSZACIVSA-N,42257900.0,268.15756326,3.2639000000000022,38.49
-DEXTROMETHORPHAN HYDROBROMIDE,Br.COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3,0.67455,93291752,Br.COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3,MISZALMBODQYFT-URVXVIKDSA-N,5464025.0,351.119776552,3.961300000000002,12.47
-BRD-K40752097,c1ccc(-c2cccs2)cc1,0.96025156,93292071,c1ccc(-c2cccs2)cc1,PJRGDKFLFAYRBV-UHFFFAOYSA-N,69999.0,160.034671256,3.4151000000000016,0.0
-BRD-K13294755,COc1ccc([Si](C)(C)[C@H]2[C@H](CCn3cc(CCO)nn3)O[C@@]3(C(=O)N(C)c4ccccc43)[C@@H]2C)cc1,0.851399679,93416995,COc1ccc([Si](C)(C)[C@H]2[C@H](CCn3cc(CCO)nn3)O[C@@]3(C(=O)N(C)c4ccccc43)[C@@H]2C)cc1,KAQTYLMTUSTTOD-IXPOFHIQSA-N,44511176.0,520.250582162,3.1042000000000005,89.71
-BRD-K18179332,CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C,1.018668033,94151934,CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C,JWVSYBUNCRQTID-CEYNDMKZSA-N,54632436.0,528.274798504,2.9722000000000017,91.42
-PROPOXYCAINE HYDROCHLORIDE,CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC.Cl,1.0796,94152633,CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC.Cl,GITPCGSPKUQZTE-UHFFFAOYSA-N,11078.0,330.17102040400005,2.978000000000002,64.78999999999999
-BRD-A20234588,C[C@@H](N)c1cnn(-c2ccccc2F)c1,1.117072979,94269753,C[C@@H](N)c1cnn(-c2ccccc2F)c1,HCVXCUZUZSTSEE-MRVPVSSYSA-N,25755305.0,205.101525604,2.0311,43.84
-BRD-K24856012,O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccc2c(c1)OCO2,0.947968433,94520480,O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccc2c(c1)OCO2,SYKSVSITXQFCEU-FALQBERWSA-N,54646936.0,523.2318503959999,3.180300000000001,127.38000000000002
-BRD-K60621917,O=C(C[C@H]1C=C[C@@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccncn1,1.07173205,94536823,O=C(C[C@H]1C=C[C@@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccncn1,LTEMDBJMCLHMAZ-KURKYZTESA-N,54642934.0,400.1546833720001,0.7364999999999994,113.44
-BRD-K67187917,CCCNC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H]1C,0.957171057,94537432,CCCNC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H]1C,LVUSIZZVUUASSP-QINHECLXSA-N,54631288.0,552.2229404999999,2.916200000000001,117.28000000000002
-LYNESTRENOL,C#C[C@]1(O)CCC2C3CCC4=CCCCC4C3CC[C@@]21C,1.2248,94805254,C#C[C@]1(O)CCC2C3CCC4=CCCCC4C3CC[C@@]21C,YNVGQYHLRCDXFQ-RZXUBOOQSA-N,45006150.0,284.214015516,4.313500000000004,20.23
-"BETAMETHASONE 17,21-DIPROPIONATE",CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@@]21C,1.05835,94918725,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@@]21C,CIWBQSYVNNPZIQ-YMSYXYNZSA-N,6708733.0,504.252331744,3.8175000000000026,106.97
-BRD-K11307253,C=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)[C@H]3C[C@H]4C(=O)N[C@@H](Cc5ccccc5)C(=O)N4[C@H]3c3cccc(OCCO)c3)cc2)[C@]12C(=O)Nc1ccc(I)cc12,1.121632938,94996696,C=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)[C@H]3C[C@H]4C(=O)N[C@@H](Cc5ccccc5)C(=O)N4[C@H]3c3cccc(OCCO)c3)cc2)[C@]12C(=O)Nc1ccc(I)cc12,KRLONSSBRAZTJD-KEJXUTEWSA-N,24058666.0,1162.2861212,7.28400000000001,199.34
-BRD-K40528686,CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccc(F)c1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,0.942435915,95140199,CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccc(F)c1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,SWUULBNFSLTSOO-UMEGOILYSA-N,54624000.0,516.209421376,3.3740000000000028,87.15
-CYCLOHEXIMIDE,C[C@H]1C[C@H](C)C(=O)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1,0.93754,95433626,C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1,YPHMISFOHDHNIV-FSZOTQKASA-N,6197.0,281.162708216,1.0415,83.47
-BRD-K91350679,CN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)C(=O)NC1=S,1.215065277,95456209,CN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)C(=O)NC1=S,ROPGZSPNWASQKX-UHFFFAOYSA-N,5065435.0,412.12052612,0.7565999999999999,83.88
-BRD-K83434706,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@@H]1CN(C)S(C)(=O)=O,0.816025573,95749845,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@@H]1CN(C)S(C)(=O)=O,VZQCWMWJZCUHPW-PMAPCBKXSA-N,54621452.0,524.145106868,1.8855000000000004,104.22
-VALACYCLOVIR HYDROCHLORIDE,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.Cl,1.3226,95777620,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.Cl,ZCDDBUOENGJMLV-QRPNPIFTSA-N,135398741.0,360.1312808320001,-0.3757999999999982,151.14000000000004
-CAPREOMYCIN SULFATE [4mM],N=C1NCCC(C2NC(=O)/C(=C\NC(N)=O)NC(=O)C(CNC(=O)CC(N)CCCN)NC(=O)C(CO)NC(=O)C(N)CNC2=O)N1.O=S(=O)(O)O,0.88009,95822662,N=C1NCCC(C2NC(=O)/C(=C\NC(N)=O)NC(=O)C(CNC(=O)CC(N)CCCN)NC(=O)C(CO)NC(=O)C(N)CNC2=O)N1.O=S(=O)(O)O,AJQVUIHGEOLMDY-UHFFFAOYSA-N,14975.0,766.3140339120002,-8.677930000000016,450.5199999999999
-BRD-K62288678,O=C(C[C@H]1C=C[C@@H](NC(=O)C2CCC2)[C@H](CO)O1)NCCCN1CCOCC1,1.003657204,95853523,O=C(C[C@H]1C=C[C@@H](NC(=O)C2CCC2)[C@H](CO)O1)NCCCN1CCOCC1,AGYKQGZRDSIEQP-KURKYZTESA-N,54639239.0,395.242021156,-0.1841999999999974,100.13
-BRD-K01456155,CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccc(F)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C,1.057106294,96037309,CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccc(F)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C,AWPYKVBHDRHJIQ-ZYLNGJIFSA-N,54622780.0,531.220320408,3.0439000000000016,99.18
-BRD-K03860263,COc1ccccc1CN1C(=O)c2ccccc2[C@](Cc2ccccc2I)(C(=O)NC2CC2)[C@@H]1c1ccc(CO)cc1,0.779333028,96114238,COc1ccccc1CN1C(=O)c2ccccc2[C@](Cc2ccccc2I)(C(=O)NC2CC2)[C@@H]1c1ccc(CO)cc1,NTBSFERFCJITDU-SHUZPENHSA-N,23747903.0,672.148505536,5.948500000000006,78.87
-BRD-A83321703,C/C1=C/[C@@]23O[C@@]2(C[C@H](C)[C@H]3O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@H](C)[C@H](O)[C@@H]2C([C@H](O)[C@@H]1O)C2(C)C,1.129882328,96174048,C/C1=C/[C@@]23O[C@@]2(C[C@H](C)[C@H]3O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@H](C)[C@H](O)[C@@H]2C([C@H](O)[C@@H]1O)C2(C)C,YTROTLCFVCHVRD-KOAGQCHJSA-N,,528.2570620999999,-1.7608999999999964,189.67
-BRD-K85975135,O=C(N/N=C/[C@@H](O)[C@H](O)[C@H](O)CO)c1ccccn1,1.027186441,96554752,O=C(N/N=C/[C@@H](O)[C@H](O)[C@H](O)CO)c1ccccn1,ADDKWDJGXXJARS-BBBLOLIVSA-N,,269.10117058000003,-2.1278,135.27
-PERGOLIDE MESYLATE,CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)CC21.CS(=O)(=O)O,1.29415,96608754,CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)CC21.CS(=O)(=O)O,UWCVGPLTGZWHGS-AZQQDQCQSA-N,122130453.0,410.1697848199999,3.775100000000002,73.4
-BRD-K48476382,CN(C)C(=O)C[C@H]1CC[C@@H](NC(=O)C2CC2)[C@H](CO)O1,1.039855309,96715498,CN(C)C(=O)C[C@H]1CC[C@@H](NC(=O)C2CC2)[C@H](CO)O1,WVBHSZLYNUFQEQ-UTUOFQBUSA-N,54644687.0,284.173607248,-0.1005999999999986,78.87
-BRD-K36899490,CC(C)(CN)CNc1ccc([N+](=O)[O-])c2cccnc12,0.955479764,96751723,CC(C)(CN)CNc1ccc([N+](=O)[O-])c2cccnc12,NRIIIZINRWRNCB-UHFFFAOYSA-N,2867700.0,274.142975816,2.5398000000000005,94.08
-BRD-K02355299,COc1ncnc2nc[nH]c12,0.917303219,96791978,COc1ncnc2nc[nH]c12,GOILPRCCOREWQE-UHFFFAOYSA-N,70632.0,150.054160812,0.3614999999999999,63.690000000000005
-DESOXYCORTICOSTERONE ACETATE,CC(=O)OCC(=O)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,1.30245,96810323,CC(=O)OCC(=O)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,VPGRYOFKCNULNK-CLIPTZFXSA-N,5702034.0,372.230059504,4.266700000000004,60.440000000000005
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-BRD-K15245194,COCC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C,1.083070242,98025858,COCC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C,FFFURRCNYDQQLE-SQGPQFPESA-N,54620382.0,482.208672428,0.6824000000000014,116.61
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-PARGYLINE HYDROCHLORIDE,C#CCN(C)Cc1ccccc1.Cl,1.1776,98223353,C#CCN(C)Cc1ccccc1.Cl,BCXCABRDBBWWGY-UHFFFAOYSA-N,9373.0,195.081477128,2.1734000000000004,3.24
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-BRD-K31821778,COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCOC(=O)NCCCCCC(=O)NO)O[C@@]3(C(=O)N(Cc4ccccc4)c4ccc(NC(=O)[C@@H](C)OC(=O)NCCCCCC(=O)NO)cc43)[C@H]2C)cc1,0.933770431,98577839,COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCOC(=O)NCCCCCC(=O)NO)O[C@@]3(C(=O)N(Cc4ccccc4)c4ccc(NC(=O)[C@@H](C)OC(=O)NCCCCCC(=O)NO)cc43)[C@H]2C)cc1,VFSNCENUEVUVPQ-IIVFFIDGSA-N,,932.435148018,5.759100000000006,243.18999999999997
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+SMILES,Mean,id,smiles,inchikey,pubchem_id,mwt,clogp,tpsa
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