diff --git "a/example-data/liu23-abau.csv" "b/example-data/liu23-abau.csv"
new file mode 100755--- /dev/null
+++ "b/example-data/liu23-abau.csv"
@@ -0,0 +1,7686 @@
+SMILES,Name,Rep 1,Rep 2,Mean_Growth
+C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccc(O)cc1, 4-METHOXY-4'-HYDROXY-DALBERGIONE,1.0415,1.1245,1.083
+C=C1CC/C=C(/C)CC[C@@H]2[C@@H]1CC2(C)C.O,(-)E-CARYOPHYLLENE hydrate,0.84605,1.0282,0.937125
+CCCCCCCCCCCCCCCC(=O)OCC(O)CO,1-MONOPALMITIN,1.0894,1.247,1.1682
+CC1(C)C(=O)[C@@H]2O[C@@H]2[C@@]2(C)C1C[C@@H](O)[C@]1(C)C2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)C3OC321,"1,2alpha-EPOXYDEACETOXYDIHYDROGEDUNIN",1.1681,1.1717,1.1699
+CC1(C)C2CC(=O)[C@]3(C)C(CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)C5OC543)[C@@]2(C)[C@@H](O)C[C@H]1O,"1,3-DIDEACETYL-7-DEACETOXY-7-OXOKHIVORIN",1.1953,1.2281,1.2117
+CC1(C)C2CC(=O)[C@]3(C)C(CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]543)[C@@]2(C)C(=O)C[C@H]1O,"1,7-DIDEACETOXY-1,7-DIOXO-3-DEACETYLKHIVORIN",0.96196,0.90409,0.933025
+CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1,10-HYDROXYCAMPTOTHECIN,1.1802,0.97645,1.078325
+CC(=O)OC1CC[C@@]2(C)C(CC[C@]3(C)C2C2OC2[C@]24OC(=O)[C@@]5(CCC(C)C(C)C52)CC[C@]43C)C1(C)C,11(12)-EPOXY-URSOLOLACTONE ACETATE,1.0645,1.0832,1.07385
+CC(=O)[C@@]12O[C@]1(C)CC1C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]12C,16beta-METHYL-16(17)-EPOXY-5-PREGNENOLONE,0.88329,1.2307,1.056995
+C[C@@H](N)[C@@H](O)c1ccccc1.Cl,"1S,2R-PHENYLPROPANOLAMINE HYDROCHLORIDE",1.1119,1.0247,1.0683
+CC(=O)c1ccc[nH]1,2-ACETYLPYRROLE,0.99141,0.91784,0.954625
+CC1=CC2C(CC1=O)C2(C)C,2-CARENE-3-ONE,1.0287,0.95938,0.99404
+COc1ccc(C(=O)O)c(O)c1OC,"2-HYDROXY-3,4-DIMETHOXYBENZOIC ACID",1.0966,1.3274,1.212
+CC1(C)CC2C1CCC1(C)OC1CCC2(C)O,2-HYDROXY-5 (6)EPOXY-TETRAHYDROCARYOPHYLLENE,0.93811,1.1551,1.046605
+O=c1c2ccccc2oc2ccc(O)cc12,2-HYDROXYXANTHONE,1.0162,1.1756,1.0959
+COc1cc2c(cc1C=O)OCO2,"2-METHOXY-4,5-METHYLENEDIOXYBENZALDEHYDE",0.97578,0.97047,0.973125
+COc1c(O)cccc1O,2-METHOXYRESORCINOL,1.0627,0.94618,1.00444
+Oc1ccnc(S)n1,2-THIOURACIL,0.99259,0.99591,0.99425
+O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,"2,4-DINITROPHENOL",0.71714,0.69101,0.704075
+O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1-c1c([C@H]2Oc3cc(O)cc(O)c3C[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c(O)c1O)c1cc(O)c(O)c(O)c1,"2',2'-BISEPIGALLOCATECHIN DIGALLATE",1.112,0.9095,1.01075
+O=C(/C=C/c1ccc(O)cc1)c1ccccc1O,"2',4-DIHYDROXYCHALCONE",0.88214,0.83519,0.858665
+COc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1,"2',4'-DIHYDROXY-4-METHOXYCHALCONE",1.0343,1.0423,1.0383
+O=C(/C=C/c1ccccc1)c1ccc(O)cc1O,"2',4'-DIHYDROXYCHALCONE",0.84379,0.92657,0.88518
+O=C(/C=C/c1ccccc1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O,"2',4'-DIHYDROXYCHALCONE 4'-GLUCOSIDE",1.0181,0.96584,0.99197
+COc1ccc(/C=C/C(=O)c2cc(O)ccc2O)cc1,"2',5'-DIHYDROXY-4-METHOXYCHALCONE",1.0456,1.0832,1.0644
+N#CCCN.O=C(O)/C=C/C(=O)O,3-AMINOPROPIONITRILE FUMARATE,0.95253,0.91986,0.936195
+CC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(C(C)=O)=CC[C@H]4C3CC[C@H]2C1,3-beta-ACETOXYALLOPREG-16-EN-20-ONE,1.3016,1.1397,1.22065
+CC(=O)O[C@H]1C[C@@H](O)C(C)(C)C2C[C@@H](OC(C)=O)[C@]3(C)C(CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)C5OC543)[C@]21C,3-DEACETYLKHIVORIN,1.0457,0.95996,1.00283
+O=c1c(O)c(-c2ccccc2)oc2ccccc12,3-HYDROXYFLAVONE,0.87379,1.0517,0.962745
+COc1cccc(O)c1O,3-METHOXYCATECHOL,0.90019,0.98082,0.940505
+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,"3,4-DEHYDRO-1,2-DIHYDRO-3-DESOXO-GEDUNIN",0.95891,1.0044,0.981655
+COc1cc(C=O)cc(OC)c1OC,"3,4,5-TRIMETHOXYBENZALDEHYDE",0.98444,1.0013,0.99287
+O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12,"3,4'-DIHYDROXYFLAVONE",1.1969,1.3146,1.25575
+COc1ccc(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)cc1,"3,4',5,6,7-PENTAMETHOXYFLAVONE",0.95417,1.06,1.007085
+O=c1c(O)c(-c2ccccc2)oc2cccc(O)c12,"3,5-DIHYDROXYFLAVONE",1.0498,1.0837,1.06675
+O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12,"3,7-DIHYDROXYFLAVONE",1.0391,0.88492,0.96201
+COc1ccc2c(=O)c(OC)c(-c3ccccc3)oc2c1,"3,7-DIMETHOXYFLAVONE",0.78035,1.0982,0.939275
+O=c1cc(-c2cccc(O)c2)oc2ccc(O)cc12,"3',6-DIHYDROXYFLAVONE",0.75648,1.0373,0.89689
+CC(=O)O[C@@H]1CC[C@@]2(C)C(C[C@@H](OC(C)=O)[C@@]3(C)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC23)C1(C)C,3alpha-ACETOXYDIHYDRODEOXYGEDUNIN,0.91099,1.0018,0.956395
+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,3alpha-HYDROXY-3-DEOXYANGOLENSIC ACID METHYL ESTER,0.97071,1.1006,1.035655
+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,3beta-ACETOXYDEOXODIHYDROGEDUNIN,0.91475,0.82062,0.867685
+CC(CCC(=O)O)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C,3beta-HYDROXYCHOL-5-ENIC ACID,1.0197,0.73905,0.879375
+CC(=O)O[C@@H]1CC2C(C)(CC[C@H](O)C2(C)C)C2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)C21C,3beta-HYDROXYDEOXODIHYDRODEOXYGEDUNIN,1.0379,0.8518,0.94485
+CC(=O)Oc1ccc(O)cc1,4-ACETOXYPHENOL,0.8929,0.9458,0.91935
+COc1ccc(C=O)cc1,4-ANISALDEHYDE,1.0887,0.95376,1.02123
+Cc1cc(O)cc(=O)o1,4-HYDROXY-6-METHYLPYRAN-2-ONE,1.087,1.1995,1.14325
+O=C(/C=C/c1ccc(O)cc1)c1ccccc1,4-HYDROXYCHALCONE,0.77955,0.94796,0.863755
+COc1ccc(/C=C/C(=O)c2ccccc2)cc1,4-METHOXYCHALCONE,0.90807,0.87487,0.89147
+C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccccc1,4-METHOXYDALBERGIONE,1.016,1.0832,1.0496
+Cc1cc(=O)oc2c(O)c(O)ccc12,4-METHYLDAPHNETIN,0.9406,0.90702,0.92381
+Cc1cc(=O)oc2cc(O)c(O)cc12,4-METHYLESCULETIN,0.9283,0.94641,0.937355
+Cc1c[nH]cn1,4-METHYLIMIDAZOLE,0.90829,0.88804,0.898165
+O=C(O)CCCN1C(=O)c2cccc3cccc(c23)C1=O,4-NAPHTHALIMIDOBUTYRIC ACID,0.97344,1.1444,1.05892
+CCCCCCCCCc1ccc(O)cc1,4-NONYLPHENOL,1.2382,1.1278,1.183
+C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccc(OC)cc1,"4,4'-DIMETHOXYDALBERGIONE",0.91686,0.99036,0.95361
+O=C(/C=C/c1ccccc1)c1ccc(O)cc1,4'-HYDROXYCHALCONE,0.87486,0.90126,0.88806
+COc1ccc(C(=O)/C=C/c2ccccc2)cc1,4'-METHOXYCHALCONE,0.8536,0.92319,0.888395
+COc1ccc(-c2cc(=O)c3ccccc3o2)cc1,4'-METHOXYFLAVONE,0.87478,0.97626,0.92552
+COc1ccc(-c2cc(=O)c3c(O)cc(OC)c(OC)c3o2)c(OC)c1,"5-HYDROXY-2',4',7,8-TETRAMETHOXYFLAVONE",1.048,1.3181,1.18305
+COc1ccccc1-c1cc(=O)c2c(OC)cccc2o1,"5,2'-DIMETHOXYFLAVONE",1.1647,1.2829,1.2238
+COc1ccc(-c2coc3cc(O)cc(OC)c3c2=O)cc1,"5,4'-DIMETHOXY-7-HYDROXYISOFLAVONE",1.003,1.0473,1.02515
+COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)cc1,"5,7,4'-TRIMETHOXYFLAVONE",1.1084,0.94477,1.026585
+COc1ccc(-c2coc3cc(OC)cc(OC)c3c2=O)cc1,"5,7,4'-TRIMETHOXYISOFLAVONE",1.0509,1.1334,1.09215
+C[C@]12CCC3C(CC[C@H]4CC(=O)CC[C@]34C)C1CCC2=O,"5alpha-ANDROSTAN-3,17-DIONE",1.0264,0.91649,0.971445
+CC(C)CCCC(C)C1CCC2C3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C,5alpha-CHOLESTAN-3beta-OL-6-ONE,1.1645,0.86172,1.01311
+CC(C)CCCC(C)C1CCC2C3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C,5alpha-CHOLESTANOL,1.0717,1.0743,1.073
+O=c1cccc(/C=C/c2ccc3c(c2)OCO3)o1,"6-(3,4-METHYLENEDIOXYSTYRYL)-alpha-PYRONE",0.92958,0.89049,0.910035
+O=c1cc(-c2ccccc2)oc2ccc(O)cc12,6-HYDROXYFLAVONE,0.82066,0.97696,0.89881
+O=c1cc(-c2ccccc2O)oc2ccc(O)cc12,"6,2'-DIHYDROXYFLAVONE",1.0405,0.96089,1.000695
+COc1cccc(-c2cc(=O)c3cc(OC)ccc3o2)c1,"6,3'-DIMETHOXYFLAVONE",0.96175,0.90703,0.93439
+O=c1cc(-c2ccc(O)cc2)oc2ccc(O)cc12,"6,4'-DIHYDROXYFLAVONE",1.0577,1.025,1.04135
+CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)C2CC(=O)[C@]3(C)C(CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]543)[C@]21C,7-DEACETOXY-7-OXOKHIVORIN,1.0639,1.0028,1.03335
+CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)C2C[C@@H](O)[C@]3(C)C(CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]543)[C@]21C,7-DEACETYLKHIVORIN,1.1873,1.1267,1.157
+CC1(C)C(=O)C=C[C@@]2(C)C1C=C[C@]1(C)C2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321,"7-DESACETOXY-6,7-DEHYDROGEDUNIN",1.3448,1.2086,1.2767
+O=c1cc(-c2ccccc2)oc2cc(O)ccc12,7-HYDROXYFLAVONE,1.065,1.0589,1.06195
+COc1ccc2c(=O)ccoc2c1,7-METHOXYCHROMONE,1.1283,1.1251,1.1267
+COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3C(=O)CC21,"7-OXOCALLITRISIC ACID, METHYL ESTER",0.70899,1.0734,0.891195
+O=c1cc(-c2ccccc2O)oc2cc(O)ccc12,"7,2'-DIHYDROXYFLAVONE",1.0751,1.0512,1.06315
+COc1ccc2c(=O)cc(-c3ccccc3OC)oc2c1,"7,2'-DIMETHOXYFLAVONE",1.0831,1.3247,1.2039
+O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12,"7,4'-DIHYDROXYFLAVONE",1.0701,1.0831,1.0766
+COc1ccc(-c2coc3cc(OC)ccc3c2=O)c(O)c1,"7,4'-DIMETHOXY-2'-HYDROXY-ISOFLAVONE",0.95834,0.98581,0.972075
+COc1ccc(-c2coc3cc(OC)ccc3c2=O)cc1,"7,4'-DIMETHOXYISOFLAVONE",1.015,1.1245,1.06975
+O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12,"7,8-DIHYDROXYFLAVONE",0.83726,0.95884,0.89805
+COc1ccc2c(=O)cc(-c3ccccc3)oc2c1OC,"7,8-DIMETHOXYFLAVONE",1.027,1.2942,1.1606
+CC1(C)C(=O)[C@@H]2C[C@@]3(O)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@](C)(C2=O)[C@H]1CC(=O)O,8-HYDROXYCARAPINIC ACID,0.80631,0.96629,0.8863
+Nc1nc(NC2CC2)c2ncn(C3C=C[C@@H](CO)C3)c2n1.O=S(=O)(O)O,ABACAVIR SULFATE,1.1396,1.0248,1.0822
+CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](OC3C[C@H](OC)C(O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,ABAMECTIN (avermectin B1a shown),0.74844,0.9107,0.82957
+CC(C)C1=CC2=CCC3[C@@](C)(C(=O)O)CCC[C@]3(C)C2CC1,ABIETIC ACID,0.98963,0.97189,0.98076
+C[C@]12CCC3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)C1CC=C2c1cccnc1,ABIRATERONE,1.0267,1.0537,1.0402
+CNC(Cc1c[nH]c2ccccc12)C(=O)O,ABRINE (L),0.89614,0.94297,0.919555
+CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)O,"ABSCISIC ACID (cis,trans; +/-)",1.1909,0.98166,1.08628
+COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1,ACACETIN,1.3517,1.082,1.21685
+NC(=O)c1ncn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c1N,ACADESINE,0.97551,0.91002,0.942765
+CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-].[Ca+2],ACAMPROSATE CALCIUM,1.0699,1.1972,1.13355
+C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O,ACARBOSE,0.85392,1.0671,0.96051
+CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1.Cl,ACEBUTOLOL HYDROCHLORIDE,0.96087,1.1643,1.062585
+CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1.Cl,ACECAINIDE HYDROCHLORIDE,0.95018,1.467,1.20859
+O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,ACECLOFENAC,1.0908,0.9697,1.03025
+CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,ACEDAPSONE,0.93625,1.3047,1.120475
+CC(=O)Nc1ccc(C(=O)O)cc1,ACEDOBEN,1.1451,1.003,1.07405
+Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O,ACEFYLLINE,0.97685,1.0632,1.020025
+CC(=O)N[C@@H](CCC(N)=O)C(=O)O,ACEGLUTAMIDE,0.97605,0.95942,0.967735
+COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,ACEMETACIN,1.2182,1.2522,1.2352
+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,ACENEURAMIC ACID,0.94974,0.94239,0.946065
+CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2.O=C(O)/C=C\C(=O)O,ACEPROMAZINE MALEATE,0.84049,0.8043,0.822395
+CC1=CC(=O)[N-]S(=O)(=O)O1.[K+],ACESULFAME POTASSIUM,0.89612,0.85005,0.873085
+CC(=O)Nc1ccc(O)cc1,ACETAMINOPHEN,0.98619,1.0325,1.009345
+CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1,ACETAMINOSALOL,1.1262,1.3939,1.26005
+CC(=O)Nc1ccccc1,ACETANILIDE,0.94974,0.91957,0.934655
+CC(=O)Nc1cc([As](=O)(O)O)ccc1O,ACETARSOL,1.0772,1.0536,1.0654
+CC(=O)Nc1nnc(S(N)(=O)=O)s1,ACETAZOLAMIDE,1.0962,0.91893,1.007565
+CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,ACETOHEXAMIDE,1.0544,0.9599,1.00715
+CC(=O)NO,ACETOHYDROXAMIC ACID,1.1412,1.0831,1.11215
+CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O,ACETOPHENAZINE MALEATE,0.97423,0.88476,0.929495
+COc1cc(C(C)=O)cc(OC)c1O,ACETOSYRINGONE,0.91798,1.1263,1.02214
+CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I,ACETRIAZOIC ACID,1.0951,1.0129,1.054
+COc1cc(C)c(C(=O)O)c(OC(C)=O)c1,ACETYL EVERNINIC ACID,1.1921,1.307,1.24955
+CC(=O)Oc1ccc2c(C)cc(=O)oc2c1,ACETYL HYMETOCHROME,0.91816,0.87005,0.894105
+CC(=O)OC1O[C@@H](c2ccoc2)[C@]2(C)CCC3[C@]4(C)C(C[C@H](OC(C)=O)C[C@@H]4OC(C)=O)C[C@H](OC(C)=O)[C@@]3(C)C23OC13,ACETYL-DIHYDRO-7-EPIKHIVORIN,0.95336,0.89865,0.926005
+CC(=O)OC(CC(=O)O)[N+](C)(C)C.[Cl-],ACETYLCARNITINE,0.92853,1.3154,1.121965
+CC(=O)OCC[N+](C)(C)C.[Cl-],ACETYLCHOLINE CHLORIDE,1.1355,1.112,1.12375
+CC(=O)N[C@@H](CS)C(=O)O,ACETYLCYSTEINE,0.95102,1.0256,0.98831
+CC(=O)Oc1ccccc1C(=O)Nc1ccccc1,ACETYLSALICYLANILIDE,0.95925,0.99804,0.978645
+CC(=O)NCCCCCC(=O)O,ACEXAMIC ACID,1.0902,0.84661,0.968405
+Cc1cnc(C(=O)O)c[n+]1[O-],ACIPIMOX,0.92139,0.95507,0.93823
+COc1cc(C)c(/C=C/C=C/C=C/C=C/C(=O)O)c(C)c1C,ACITRETIN,1.1789,1.0831,1.131
+O=C(O)/C=C(\CC(=O)O)C(=O)O,ACONITIC ACID,1.1605,0.95501,1.057755
+C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.[Cl-],ACRIFLAVINIUM HYDROCHLORIDE,0.38499,0.39267,0.38883
+CCCCCCc1ccc(O)cc1O.Nc1c2ccccc2nc2ccccc12,ACRISORCIN,0.84161,0.82897,0.83529
+CC(=O)Nc1ccc(CC(=O)O)cc1,ACTARIT,1.1926,0.94314,1.06787
+CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)C4CCC3[C@]2(C)C[C@@H]3OC4(C[C@@H](C)[C@@H]3[C@@]12C)O[C@H](O)[C@]1(C)O[C@H]41,ACTEIN,0.76919,0.89785,0.83352
+CCOc1ccc(S(=O)(=O)[O-])c2cccnc12.[Na+],ACTINOQUINOL SODIUM,0.95311,0.97555,0.96433
+Nc1nc2c(ncn2COCCO)c(=O)[nH]1,ACYCLOVIR,0.99873,1.1891,1.093915
+COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2,ADAPALENE,1.0343,0.69355,0.863925
+CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C,ADEFOVIR DIPIVOXYL,1.2452,1.1498,1.1975
+O=C(CCCCCCCC(=O)NCCO)NCCO,ADELMIDROL,1.2839,1.0517,1.1678
+Nc1ncnc2[nH]cnc12,ADENINE,0.93604,0.92829,0.932165
+Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,ADENOSINE,1.1003,1.0183,1.0593
+Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,ADENOSINE 5-MONOPHOSPHATE,0.90396,0.89292,0.89844
+Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O.[Na+].[Na+],ADENOSINE TRIPHOSPHATE DISODIUM,0.91213,1.0833,0.997715
+O=C(O)CCCCC(=O)O,ADIPIC ACID,1.1486,1.641,1.3948
+OC[C@H](O)[C@H](O)[C@H](O)CO,ADONITOL,0.94697,1.1187,1.032835
+CNCC(=O)c1ccc(O)c(O)c1.Cl,ADRENALONE HYDROCHLORIDE,0.908,0.87574,0.89187
+C[C@]12CC(=O)C3[C@@H](CCC4=CC(=O)CC[C@@]43C)C1CCC2=O,ADRENOSTERONE,1.1718,1.1884,1.1801
+CC(=O)N[C@@H](Cc1ccccc1)C(=O)O,AFALANINE,0.84641,0.84145,0.84393
+CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O,AGARIC ACID,0.93195,0.95749,0.94472
+CC1=CCC[C@@H]2C1(C)CCC(C)[C@@]2(C)CC/C(C)=C/Cn1c[n+](C)c2c(N)ncnc21.[Cl-],AGELASINE,0.82283,0.80994,0.816385
+N=C(N)NCCCCN.O=S(=O)(O)O,AGMATINE SULFATE,1.0839,0.92724,1.00557
+COc1ccc2cccc(CCNC(C)=O)c2c1,AGOMELATINE,1.081,0.97372,1.02736
+CC[C@H]1C2CC3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H](C2C5O)N3[C@@H]1O,AJMALINE,0.96828,0.83895,0.903615
+NC(=O)c1ccc([N+](=O)[O-])cc1Cl,AKLOMIDE,0.9445,1.1549,1.0497
+CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1,ALBENDAZOLE,1.4268,1.3968,1.4118
+CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,ALBUTEROL,1.0195,0.92252,0.97101
+NCCCC(O)(P(=O)(O)O)P(=O)(O)O.O.O.O.[Na+],ALENDRONATE SODIUM TRIHYDRATE,1.0726,1.2258,1.1492
+O=C(O)CCCCCCCC(O)C(O)CCCCCCO,ALEURETIC ACID,0.96976,1.0945,1.03213
+COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC.Cl,ALFUZOSIN HYDROCHLORIDE,0.87772,0.86414,0.87093
+CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O.CO[C@@H]1[C@H](C(=O)O)O[C@@H](C)[C@@H](O)[C@H]1O,"ALGINIC ACID [Mol Wt ~200,000; monomers shown]",1.0882,1.1943,1.14125
+COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.O=C(O)/C=C/C(=O)O,ALISKIREN HEMIFUMARATE,0.86269,0.87833,0.87051
+O=C1c2ccccc2C(=O)c2c1ccc(O)c2O,ALIZARIN,1.0345,0.95657,0.995535
+NC(=O)NC1NC(=O)NC1=O,ALLANTOIN,0.85464,0.91133,0.882985
+O=c1[nH]cnc2[nH]ncc12,ALLOPURINOL,1.1085,1.0212,1.06485
+C=CC[C@]1(O)CCC2[C@@H]3CCC4=CCCC[C@@H]4C3CC[C@@]21C,ALLYLESTRENOL,1.3888,1.353,1.3709
+C=CCN=C=S,ALLYLISOTHIOCYANATE,0.81338,0.84578,0.82958
+C=CCNC(N)=S,ALLYLTHIOUREA,0.80768,0.91732,0.8625
+Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2ccccc2C#N)c1=O.O=C(O)c1ccccc1,ALOGLIPTIN BENZOATE,1.0615,1.5843,1.3229
+O=C1c2c(O)cccc2C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21,ALOIN,0.93655,0.89539,0.91597
+CC(CCC(=O)O)[C@H]1CCC2C3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C,alpha-HYDROXYDEOXYCHOLIC ACID,1.2482,1.1614,1.2048
+CC1(C)CCC2=C(O1)C(=O)c1ccccc1C2=O,alpha-LAPACHONE,0.95309,0.9422,0.947645
+COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C,alpha-MANGOSTIN,1.1042,0.94591,1.025055
+Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,alpha-TOCHOPHEROL [4 mM],0.99732,0.94552,0.97142
+CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,alpha-TOCHOPHERYL ACETATE [4mM],1.3054,1.4315,1.36845
+COc1cc2c(cc1OC)C1C(=O)c3c(O)cc4c(c3OC1CO2)C=CC(C)(C)O4,alpha-TOXICAROL (dl),1.0557,1.0625,1.0591
+COc1cc(OC)c2c(c1)OC(c1ccccc1)CC2=O,ALPINETIN METHYL ETHER,0.90553,1.1226,1.014065
+C=CCc1ccccc1OCC(O)CNC(C)C.Cl,ALPRENOLOL HYDROCHLORIDE,0.75753,0.79536,0.776445
+O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O,ALRESTATIN,1.1604,0.92544,1.04292
+C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,ALTHIAZIDE,1.2437,0.92902,1.08636
+C=CC[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=C[C@@]21C,ALTRENOGEST,0.91316,0.89163,0.902395
+CCN(CCCc1ccccc1)CCCc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,ALVERINE CITRATE,1.0868,0.9023,0.99455
+Cl.NC12CC3CC(CC(C3)C1)C2,AMANTADINE HYDROCHLORIDE,1.0288,1.3607,1.19475
+CC1(C)CCC[C@@]2(C)C1CC[C@@]1(C)OCC[C@H]21,AMBROXIDE (-),1.0567,0.97664,1.01667
+Cl.Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1,AMBROXOL HYDROCHLORIDE,0.70307,0.83502,0.769045
+CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1CC1C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,AMCINONIDE,1.1072,1.0635,1.08535
+COS(=O)(=O)[O-].COc1cc(N)cn[n+]1-c1ccccc1,AMEZINIUM METILSULFATE,1.0147,1.0733,1.044
+NCCCNCCSP(=O)(O)O,AMIFOSTINE,1.0624,1.1964,1.1294
+NCC[C@@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)C1O.O,AMIKACIN HYDRATE,0.14906,0.17127,0.160165
+Cl.N=C(N)NC(=O)c1nc(Cl)c(N)nc1N,AMILORIDE HYDROCHLORIDE,1.0154,1.0621,1.03875
+Nc1c2ccccc2nc2ccccc12,AMINACRINE,0.2704,0.23965,0.255025
+Cl.NCCCCCC(=O)O,AMINOCAPROIC ACID HYDROCHLORIDE,0.87545,0.91934,0.897395
+CCC1(c2ccc(N)cc2)CCC(=O)NC1=O,AMINOGLUTETHIMIDE,1.0262,0.79235,0.909275
+Nc1ccc(C(=O)NCC(=O)O)cc1,AMINOHIPPURIC ACID,1.1764,1.1332,1.1548
+Cl.NCC(=O)CCC(=O)O,AMINOLEVULINIC ACID HYDROCHLORIDE,0.88794,1.0427,0.96532
+Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCCN,AMINOPHYLLINE,0.90932,0.90723,0.908275
+Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1,AMINOPTERIN,1.0659,0.91029,0.988095
+Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,AMINOPYRINE,1.1701,1.0688,1.11945
+Nc1ccc(C(=O)[O-])c(O)c1.[Na+],AMINOSALICYLATE SODIUM,0.93755,0.91528,0.926415
+Nc1nccs1,AMINOTHIAZOLE,1.0796,0.98279,1.031195
+CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl,AMIODARONE HYDROCHLORIDE,1.2417,0.95497,1.098335
+CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC,AMISULPRIDE,1.1319,1.2763,1.2041
+Cc1ccc(/N=C/N(C)/C=N/c2ccc(C)cc2C)c(C)c1,AMITRAZ,1.0221,1.0398,1.03095
+CN(C)CCC=C1c2ccccc2CCc2ccccc21.Cl,AMITRIPTYLINE HYDROCHLORIDE,0.66743,0.89296,0.780195
+CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1,AMLEXANOX,1.0647,1.0019,1.0333
+CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=S(=O)(O)c1ccccc1,AMLODIPINE BESYLATE,1.1868,1.0218,1.1043
+CC(O)C(=O)[O-].[NH4+],AMMONIUM LACTATE,0.82449,0.77971,0.8021
+CCN(CC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O.Cl.Cl,AMODIAQUINE DIHYDROCHLORIDE,0.81484,0.7246,0.76972
+CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1.Cl,AMOROLFINE HYDROCHLORIDE,0.95456,0.90132,0.92794
+Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,AMOXAPINE,0.56885,1.0206,0.794725
+CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,AMOXICILLIN,1.2125,0.94003,1.076265
+CC1OC(O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)CC(O)CC(O)CCC(O)C(O)CC(O)C[C@]3(O)C[C@H](O)C(C(=O)O)C(C2)O3)C(O)[C@H](N)C1O,AMPHOTERICIN B,0.94989,1.0226,0.986245
+CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+],AMPICILLIN SODIUM,1.1385,1.1185,1.1285
+CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21,AMPIROXICAM,0.95294,1.1816,1.06727
+CCCc1ncc(C[n+]2ccccc2C)c(N)n1.[Cl-],AMPROLIUM,1.288,1.2795,1.28375
+CN(C)c1cnccn1.O=S(=O)(O)O,AMPYZINE SULFATE,0.9981,1.0504,1.02425
+COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12,AMSACRINE,0.88023,0.77888,0.829555
+N#CC(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,AMYGDALIN,1.0943,0.91717,1.005735
+CCC(C)(C)O,AMYLENE HYDRATE,1.0357,0.91375,0.974725
+CN1CCCCC1c1ccc(-c2cccnc2)nc1.Cl,ANABASAMINE HYDROCHLORIDE,1.0994,1.0418,1.0706
+Cl.c1cncc(C2CCCCN2)c1,ANABASINE HYDROCHLORIDE,0.92166,0.94183,0.931745
+Cl.O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1,ANAGRELIDE HYDROCHLORIDE,0.8474,1.0207,0.93405
+CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1,ANASTROZOLE,0.9119,0.92672,0.91931
+O=S(=O)([O-])c1cc(O)c2c(/N=N/c3ccc(Nc4ccccc4)c4c(S(=O)(=O)[O-])cccc34)cc(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Na+],ANAZOLENE SODIUM,2.1663,2.0743,2.1203
+Cl.N=c1ccn2c(n1)O[C@@H]1[C@@H](O)[C@H](CO)O[C@@H]12,ANCITABINE HYDROCHLORIDE,1.0502,0.96703,1.008615
+C=C1C(C2(C)C=CC(=O)C(C)(C)C2CC(=O)OC)CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)C3OC132,ANDIROBIN,1.1454,0.86648,1.00594
+C=C1CCC2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,ANDROGRAPHOLIDE,0.92052,1.182,1.05126
+C[C@]12C=CC(=O)C=C1CCC1C2CC[C@]2(C)C(=O)CCC12,"ANDROSTA-1,4-DIEN-3,17-DIONE",1.1455,1.1981,1.1718
+C[C@]12CCC3C(CC[C@H]4C[C@H](O)CC[C@]34C)C1CCC2=O,ANDROSTERONE,0.90113,0.92005,0.91059
+C/C=C/c1ccc(OC)cc1,ANETHOLE,1.2089,1.1543,1.1816
+COc1ccc([C@@H](C)C(=O)c2ccc(O)cc2O)cc1,ANGOLENSIN (R),0.98805,0.89153,0.93979
+COc1ccc(C(=O)N2CCCC2=O)cc1,ANIRACETAM,1.1245,0.89415,1.009325
+COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,ANISINDIONE,1.0709,1.012,1.04145
+Br.CN1C2CC(O)[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2,ANISODAMINE HYDROBROMIDE (+/-),1.0384,0.9496,0.994
+c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,ANTAZOLINE,1.2509,1.0769,1.1639
+CC(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]32[C@]2(C)C(=O)C(O)=C3C(C)(C)C(=O)C=C[C@]3(C)C12,ANTHOTHECOL,1.1427,1.0488,1.09575
+O=C(O)c1c2ccccc2cc2ccccc12,ANTHRACENE-9-CARBOXYLIC ACID,1.1133,1.1035,1.1084
+O=C1c2c(O)cccc2Cc2cccc(O)c21,ANTHRALIN,0.80212,0.9526,0.87736
+COc1cc(O)cc(OC)c1OC,ANTIAROL,1.2022,0.90583,1.054015
+O.O.O.O=C([O-])C1O[Sb]2OC(=O)C(O2)C(C(=O)[O-])O[Sb]2OC(=O)C1O2.[K+].[K+],ANTIMONY POTASSIUM TARTRATE TRIHYDRATE,1.0292,0.8661,0.94765
+CCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C,ANTIMYCIN A (A1 shown),0.905,0.75235,0.828675
+Cc1cc(=O)n(-c2ccccc2)n1C,ANTIPYRINE,1.0068,0.94246,0.97463
+O=C(O)C1CC([C@H]2CCCCN2)CN2CCCCC12,APHYLLIC ACID,1.1617,1.0241,1.0929
+O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,APIGENIN,0.82559,1.069,0.947295
+COc1ccc(-c2cc(=O)c3c(O)cc(OC)cc3o2)cc1,APIGENIN DIMETHYL ETHER,0.99505,1.1254,1.060225
+CC(=O)Oc1ccc(-c2cc(=O)c3c(OC(C)=O)cc(OC(C)=O)cc3o2)cc1,APIGENIN TRIACETATE,0.78191,1.0321,0.907005
+C=CCc1cc(OC)c2c(c1OC)OCO2,APIOLE,1.1338,0.96418,1.04899
+COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1,APIXABAN,1.0657,1.0083,1.037
+COc1cc(C(C)=O)ccc1O,APOCYNIN,0.87729,0.94513,0.91121
+CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3.Cl,APOMORPHINE HYDROCHLORIDE,0.96262,0.80939,0.886005
+CN[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](N)[C@H](O)[C@H]2O)O[C@H]2C[C@@H](N)[C@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)O[C@@H]2[C@@H]1O.O=S(=O)(O)O,APRAMYCIN SULFATE,0.89054,0.94921,0.919875
+CC(c1nc(=O)[nH][nH]1)N1CCOC(O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccc(F)cc1,APREPITANT,0.65452,0.77824,0.71638
+OC[C@H](O)C(O)[C@@H](O)CO,ARABITOL,1.1036,1.1093,1.10645
+CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,ARACHIDONIC ACID,1.0161,1.3828,1.19945
+OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,ARBUTIN,1.0986,0.875,0.9868
+N=C(N)NCCCCNC(=N)N.O=S(=O)(O)O,ARCAINE SULFATE,0.94308,0.95301,0.948045
+Br.COC(=O)C1=CCCN(C)C1,ARECOLINE HYDROBROMIDE,0.97072,1.0794,1.02506
+Cl.N=C(N)NCCCC(N)C(=O)O,ARGININE HYDROCHLORIDE,1.0753,1.0662,1.07075
+O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1,ARIPIPRAZOLE,0.83126,0.75934,0.7953
+COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3,ARISTOLOCHIC ACID,0.9848,1.0924,1.0386
+NC(=O)C[S@@](=O)C(c1ccccc1)c1ccccc1,ARMODAFINIL,1.3522,0.96611,1.159155
+Nc1ccc([As](=O)(O)O)cc1,ARSANILIC ACID,1.0501,0.98043,1.015265
+NCCO.NCCO.O[AsH]O[AsH]O,ARSENIC TRIOXIDE DIETHANOLAMINE SALT,1.093,1.1187,1.10585
+COC1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3,ARTEMETHER,1.1804,1.0422,1.1113
+C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4,ARTEMISININ,0.90207,0.95756,0.929815
+CCOC1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3,ARTEMOTIL,1.309,1.1408,1.2249
+C[C@@H]1CC[C@H]2[C@@H](C)C(O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4,ARTENIMOL,0.89054,0.86527,0.877905
+CC1C(=O)O[C@H]2C1CCC1(C)CCC(=O)[C@@H](C)[C@H]21,ARTEPAULIN,0.91239,0.97928,0.945835
+C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4,ARTESUNATE,0.82049,0.8371,0.828795
+CCCCCC(=O)Cc1cc(O)cc(O)c1C(=O)Oc1cc(CC(=O)CCCCC)c(C(=O)O)c(OC)c1,ARTHONIOIC ACID,1.1956,1.0174,1.1065
+COc1cc(OC)c(OC)cc1C=O,ASARYLALDEHYDE,0.91525,0.84719,0.88122
+O=C1O[C@H](C(O)CO)C(O)=C1O,ASCORBIC ACID,1.0248,0.94619,0.985495
+CCCCCCCCCCCCCCCC(=O)OCC(O)[C@H]1OC(=O)C(O)=C1O,ASCORBYL PALMITATE,1.3375,1.1257,1.2316
+C[C@@H]1C2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@H]1C,ASIATICOSIDE,1.0136,0.8791,0.94635
+NC(=O)C[C@H](N)C(=O)O.O,ASPARAGINE (L) HYDRATE,0.92099,0.86733,0.89416
+COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O,ASPARTAME,0.92307,0.86483,0.89395
+N[C@@H](CC(=O)O)C(=O)O,ASPARTIC ACID (L),0.8443,1.0087,0.9265
+CC(=O)Oc1ccccc1C(=O)O,ASPIRIN,1.1501,0.86132,1.00571
+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)C(O)CC2(C)C)C(C)(C)CC(O)C1=O,ASTAXANTHIN,1.1455,1.278,1.21175
+CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)C4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1,ASTRAGALOSIDE IV,0.99119,1.0616,1.026395
+COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C.O=S(=O)(O)O,ATAZANAVIR SULFATE,0.75562,0.8963,0.82596
+CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,ATENOLOL,0.93121,1.0221,0.976655
+CNCC[C@@H](Oc1ccccc1C)c1ccccc1.Cl,ATOMOXETINE HYDROCHLORIDE,0.9414,1.2787,1.11005
+CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2],ATORVASTATIN CALCIUM,1.0461,1.062,1.05405
+O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21,ATOVAQUONE,1.3019,1.4885,1.3952
+COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1,ATRACURIUM BESYLATE,0.89922,1.3141,1.10666
+COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C=O)c2O)c(C)c1O,ATRANORIN,1.0328,0.88878,0.96079
+CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,ATROPINE,1.0818,1.3781,1.22995
+C[N+]1([O-])C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,ATROPINE OXIDE,0.77415,1.0034,0.888775
+CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.O=S(=O)(O)O,ATROPINE SULFATE,0.97571,0.9879,0.981805
+CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1,AURAPTENE,1.2966,1.2865,1.29155
+COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl,AVANAFIL,0.97312,1.2218,1.09746
+CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](OC3C[C@H](OC)C(O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](OC)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,AVERMECTIN A1a,0.97007,1.1149,1.042485
+COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1,AVOBENZONE,0.90439,1.0136,0.958995
+C=CCCCCCCCCCCCC(O)CC(O)CO,AVOCADENE,1.3208,1.1853,1.25305
+C=CCCCCCCCCCCCc1ccco1,AVOCADENOFURAN,1.0696,1.1803,1.12495
+C#CCCCCCCCCCCCC(O)CC(O)CO,AVOCADYNE,0.75771,0.92057,0.83914
+C#CCCCCCCCCCCCC(O)CC(O)COC(C)=O,AVOCADYNE ACETATE,0.73091,0.84684,0.788875
+C#CCCCCCCCCCCCC(O)CC(O)COC(C)=O.C=CCCCCCCCCCCCC(O)CC(O)COC(C)=O,AVOCATIN A,0.99676,0.62853,0.812645
+C#CCCCCCCCCCCCC(O)CC(O)CO.C=CCCCCCCCCCCCC(O)CC(O)CO,AVOCATIN B,1.2279,1.0012,1.11455
+Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,AZACITIDINE,0.98647,0.96732,0.976895
+C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@@H]3C2[C@]12CO[C@](O)(C(=O)OC)[C@H]2[C@](C)(C12O[C@@]1(C)[C@H]1C[C@@H]2OC2OC=C[C@@]21O)[C@@H]3O,AZADIRACHTIN,0.91553,0.86388,0.889705
+O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1,AZAPERONE,0.78249,0.96934,0.875915
+[N-]=[N+]=CC(=O)OCC(N)C(=O)O,AZASERINE,1.0751,0.98783,1.031465
+Cn1cnc([N+](=O)[O-])c1Sc1[nH]cnc2ncnc1-2,AZATHIOPRINE,1.2743,1.2423,1.2583
+O=C(O)CCCCCCCC(=O)O,AZELAIC ACID,1.1568,1.1877,1.17225
+CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1.Cl,AZELASTINE HYDROCHLORIDE,1.0003,0.85653,0.928415
+CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1.[K+],AZILSARTAN MEDOXOMIL,1.1283,1.0804,1.10435
+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)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,AZITHROMYCIN,0.13798,0.1531,0.14554
+CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2C1C(=O)[O-].[Na+],AZLOCILLIN SODIUM,0.77256,0.65843,0.715495
+C[C@H]1[C@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,AZTREONAM,0.14184,0.1518,0.14682
+CCOC(=O)OC(C)OC(=O)C1N2C(=O)C(NC(=O)[C@H](N)c3ccccc3)C2SC1(C)C.Cl,BACAMPICILLIN HYDROCHLORIDE,0.46436,0.51408,0.48922
+CC(=O)O[C@H]1C(=O)[C@@]2(C)C([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O,BACCATIN III,0.80485,1.0209,0.912875
+CCC(C)C(N)C1=NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NCCCCC2NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(Cc3c[nH]cn3)NC(=O)C(Cc3ccccc3)NC(=O)C(C(C)CC)NC(=O)C(CCCN)NC2=O)C(C)CC)CS1,BACITRACIN,0.96224,1.0102,0.98622
+Cl.NCC(CC(=O)O)c1ccc(Cl)cc1,BACLOFEN HYDROCHLORIDE (+/-),1.0259,1.4325,1.2292
+O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12,BAICALEIN,1.0275,0.92011,0.973805
+O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O,BAICALIN,1.2575,0.85461,1.056055
+O=C([O-])CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)[O-])c2)cc1.[Na+].[Na+],BALSALAZIDE DISODIUM,0.94863,0.91315,0.93089
+CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1.Cl,BAMBUTEROL HYDROCHLORIDE,0.9211,1.3642,1.14265
+CCC1(CC)C(=O)NC(=O)NC1=O,BARBITAL,0.92311,0.91032,0.916715
+CCCCCCCCCCCCCCCCCCOCC(O)CO,BATYL ALCOHOL,1.0236,1.0432,1.0334
+CC(=O)O.Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12,BAZEDOXIFENE ACETATE,0.73057,0.88246,0.806515
+O=C(CCCl)NCc1ccccc1,BECLAMIDE,1.0124,1.0728,1.0426
+CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C,BECLOMETHASONE DIPROPIONATE,1.2649,0.99155,1.128225
+NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O.O=S(=O)(O)O,BEKANAMYCIN SULFATE,0.13854,0.16755,0.153045
+CCCCC(CC)COc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-c3ccc(OCC(CC)CCCC)cc3O)n2)c(O)c1,BEMOTRIZINOL,1.1019,1.1352,1.11855
+CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1.Cl,BENACTYZINE HYDROCHLORIDE,0.92878,1.012,0.97039
+CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O.Cl,BENAZEPRIL HYDROCHLORIDE,1.1038,0.97657,1.040185
+Cl.Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21,BENDAMUSTINE HYDROCHLORIDE,1.0535,0.90041,0.976955
+O=C(O)COc1nn(Cc2ccccc2)c2ccccc12,BENDAZAC,1.0229,0.85188,0.93739
+NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O,BENDROFLUMETHIAZIDE,0.97597,1.0297,1.002835
+CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1.Cl,BENFLUOREX HYDROCHLORIDE,0.88253,0.92572,0.904125
+C/C(=C(/CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,BENFOTIAMINE,1.0058,0.96123,0.983515
+CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N.Cl,BENOXINATE HYDROCHLORIDE,1.0388,0.69684,0.86782
+Cl.NC(CO)C(=O)NNCc1ccc(O)c(O)c1O,BENSERAZIDE HYDROCHLORIDE,1.0812,0.88972,0.98546
+O=C(CNC(=O)c1ccc(Cl)cc1)NO,BENURESTAT,1.0052,0.91438,0.95979
+CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O.[Cl-],BENZALKONIUM CHLORIDE HYDRATE,0.19035,0.20312,0.196735
+CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,BENZBROMARONE,0.81651,0.99949,0.908
+CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-],BENZETHONIUM CHLORIDE,0.15563,0.16959,0.16261
+CCOC(=O)c1ccc(N)cc1,BENZOCAINE,0.96636,0.76435,0.865355
+O=C(OC1CN2CCC1CC2)c1ccccc1,BENZOCLIDINE,0.96096,1.085,1.02298
+O=C(O)c1ccccc1,BENZOIC ACID,0.96865,0.96417,0.96641
+CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1,BENZONATATE,0.96482,0.92225,0.943535
+O=C(Oc1cccc2cccnc12)c1ccccc1,BENZOXIQUINE,0.65152,0.81907,0.735295
+O=C(OOC(=O)c1ccccc1)c1ccccc1,BENZOYL PEROXIDE,0.95975,0.98857,0.97416
+O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccccc1,BENZOYLPAS,0.93485,1.0124,0.973625
+NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O,BENZTHIAZIDE,1.0184,0.95341,0.985905
+CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2.CS(=O)(=O)O,BENZTROPINE MESYLATE,0.87772,0.96649,0.922105
+CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12.Cl,BENZYDAMINE HYDROCHLORIDE,1.0274,0.92157,0.974485
+OCc1ccccc1,BENZYL ALCOHOL,1.0486,0.96525,1.006925
+O=C(OCc1ccccc1)c1ccccc1,BENZYL BENZOATE,0.9375,0.91869,0.928095
+S=C=NCc1ccccc1,BENZYL ISOTHIOCYANATE,0.81668,0.7138,0.76524
+O=C(OCc1ccccc1)c1cccnc1,BENZYL NICOTINATE,1.2362,1.4087,1.32245
+Cl.NNCc1ccccc1,BENZYLHYDRAZINE HYDROCHLORIDE,0.98759,0.90643,0.94701
+C[N+](C)(CCOc1ccccc1)Cc1ccccc1.O=C([O-])c1cc2ccccc2cc1O,BEPHENIUM HYDROXYNAPTHOATE,0.89671,0.8208,0.858755
+CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1.Cl,BEPRIDIL HYDROCHLORIDE,1.2519,1.0109,1.1314
+COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1cccc(c1)Oc1ccc(c(O)c1)C[C@@H]3N(C)CC2)N(C)CC4.Cl.Cl,BERBAMINE HYDROCHLORIDE,1.0696,0.92638,0.99799
+COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-],BERBERINE CHLORIDE,0.94847,0.93841,0.94344
+COc1c2ccoc2cc2oc(=O)ccc12,BERGAPTEN,1.0729,0.98675,1.029825
+COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O,BERGENIN,1.066,0.9954,1.0307
+Cl.NCC(N)C(=O)O,BETA-AMINOALANINE HYDROCHLORIDE,0.82593,0.87667,0.8513
+CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2C1,beta-AMYRIN,0.87682,0.9259,0.90136
+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,beta-AMYRIN ACETATE,1.1594,1.1438,1.1516
+CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6)C(C)(C)C5CC[C@]43C)C2C1,beta-AMYRIN BENZOATE,1.1322,0.91863,1.025415
+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)CCCC2(C)C)C(C)(C)CCC1,beta-CAROTENE [2mM],0.96545,0.9861,0.975775
+CC12CCCC(O)(C1)C1CC(C)(C)C1CC2,beta-CARYOPHYLLENE ALCOHOL,0.96136,0.95397,0.957665
+CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O,beta-LAPACHONE,1.3418,1.6071,1.47445
+CCC(CCC(C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)C(C)C,beta-SITOSTEROL,0.87128,1.0209,0.94609
+C[N+](C)(C)CC(=O)[O-].Cl,BETAINE HYDROCHLORIDE,0.98315,1.0194,1.001275
+C[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,BETAMETHASONE,1.4177,1.0229,1.2203
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+C[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+],BETAMETHASONE SODIUM PHOSPHATE,1.0584,0.81433,0.936365
+CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]21C,BETAMETHASONE VALERATE,0.87318,0.93992,0.90655
+O=C(O)CCNC(=O)c1ccccc1,BETAMIPRON,1.1689,0.89773,1.033315
+CC(C[N+](C)(C)C)OC(N)=O.[Cl-],BETHANECHOL CHLORIDE,0.96187,0.89378,0.927825
+C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,BETULIN,0.80842,0.82763,0.818025
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+O=[N+]([O-])C(Br)(CO)CO,BRONOPOL,0.13534,0.16349,0.149415
+Cc1ccc2c(Br)cc(Br)c(OC(=O)c3ccccc3)c2n1,BROXALDINE,1.4653,1.3663,1.4158
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+COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1.Cl,BUFLOMEDIL HYDROCHLORIDE,0.93118,0.98309,0.957135
+CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,BUMETANIDE,0.96338,0.98088,0.97213
+CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C.Cl,BUPIVACAINE HYDROCHLORIDE,1.2461,1.0133,1.1297
+CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.Cl,BUPROPION,1.1293,0.9603,1.0448
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+COC(=O)C[C@H]1C2(C)CC34OC5(C)O[C@]6(C7/C(=C(/O)C(C)C)C(=O)O[C@@H](c8ccoc8)[C@]7(C)C(OC(C)=O)[C@@H](OC(C)=O)[C@]6(O5)[C@]13C)[C@H](OC(C)=O)[C@@]4(O)C2OC(=O)C(C)C,BUSSEIN,1.0318,0.94804,0.98992
+CS(=O)(=O)OCCCCOS(C)(=O)=O,BUSULFAN,0.9585,1.0443,1.0014
+CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1.O=S(=O)(O)O,BUTACAINE SULFATE,0.86546,0.85433,0.859895
+CCCCOC(=O)c1ccc(N)cc1,BUTAMBEN,0.86499,1.1571,1.011045
+CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12.Cl,BUTENAFINE HYDROCHLORIDE,0.92333,0.98545,0.95439
+Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,BUTOCONAZOLE,1.0659,0.92765,0.996775
+CCCCOC(=O)C1=CC(=O)CC(C)(C)O1,BUTOPYRONOXYL,0.76812,0.9557,0.86191
+CCCCOC(=O)c1ccc(O)cc1,BUTYL PARABEN,0.91997,1.1881,1.054035
+COc1ccc(O)c(C(C)(C)C)c1,BUTYLATED HYDROXYANISOLE,1.0241,1.1106,1.06735
+Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,BUTYLATED HYDROXYTOLUENE,1.0654,0.90901,0.987205
+CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)C2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](OC)C(=O)[C@@]21C)C3(C)C,CABAZITAXEL,1.409,1.4827,1.44585
+NCCCN.O=C(O)C(O)C(O)C(=O)O,CADAVERINE TARTRATE,0.82582,0.95292,0.88937
+CC1=CC2C(C(C)C)CCC(C)(O)C2CC1,CADIN-4-EN-10-OL,1.09,1.0239,1.05695
+O=C(O)/C=C/c1ccc(O)c(O)c1,CAFFEIC ACID,1.0628,1.035,1.0489
+Cn1c(=O)c2c(ncn2C)n(C)c1=O,CAFFEINE,1.0816,0.79884,0.94022
+Br.Cn1c(=O)c2c(ncn2C)n(C)c1=O,CAFFEINE HYDROBROMIDE,0.82783,0.89729,0.86256
+Cl[Ca]Cl,CALCIUM CHLORIDE,1.1907,1.128,1.15935
+O=C([O-])C(O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO.O=C([O-])C(O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO.[Ca+2],CALCIUM GLUCEPTATE,1.256,1.2474,1.2517
+CC1(C)[C@@H]2CC[C@]1(C)C(=O)C2,CAMPHOR,0.92932,0.97451,0.951915
+CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,CAMPTOTHECIN,1.0445,0.94183,0.993165
+CCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1.Cl.Cl,CAMYLOFINE DIHYDROCHLORIDE,0.99352,1.0787,1.03611
+Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1,CANAGLIFLOZIN,0.94805,0.74061,0.84433
+N=C(N)NOCC[C@H](N)C(=O)O,CANAVANINE,0.88045,0.84663,0.86354
+CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,CANDESARTAN,0.92712,0.80853,0.867825
+CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,CANDESARTAN CILEXTIL,0.96146,0.93853,0.949995
+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,CANDICIDIN,1.132,1.1188,1.1254
+C[C@]12CCC3C(C=CC4=CC(=O)CC[C@@]43C)C1CC[C@@]2(O)CCC(=O)[O-].[K+],"CANRENOIC ACID, POTASSIUM SALT",0.96329,0.90483,0.93406
+C[C@]12CCC3C(C=CC4=CC(=O)CC[C@@]43C)C1CC[C@@]21CCC(=O)O1,CANRENONE,1.0086,1.0014,1.005
+C[C@]12C(=O)OC(=O)[C@@]1(C)C1CCC2O1,CANTHARIDIN,0.96626,0.8896,0.92793
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+COc1cc(C(=O)NCCCCCC(=O)O)cc(OC)c1OC,CAPOBENIC ACID,0.98519,1.2497,1.117445
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+C[N+](C)(C)CCOC(N)=O.[Cl-],CARBACHOL,1.1699,1.0597,1.1148
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+O=c1[nH]c(=O)c2ccccc2o1,CARSALAM,0.8551,0.81541,0.835255
+COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12,CARVEDILOL,0.78992,0.87867,0.834295
+COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12.O=P(O)(O)O,CARVEDILOL PHOSPHATE,1.6446,0.92293,1.283765
+C=C1C/C=C(\C)CC[C@@H]2[C@@H]1CC2(C)C,CARYOPHYLLENE [t(-)],1.2328,1.0375,1.13515
+NS(=O)(=O)c1ccc(C(=O)O)cc1,CARZENIDE,0.94107,0.95648,0.948775
+O=C1c2c(O)cc(CO)cc2[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c21,CASANTHRANOL [cascaroside A shown],0.96101,0.89901,0.93001
+COc1cccc(C(=O)c2ccccc2)c1,CEAROIN 3-METHYL ETHER,1.0123,0.98144,0.99687
+CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@]1(C)C2CC[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321,CEDRELONE,1.2214,1.3211,1.27125
+C[C@@H]1CC[C@H]2C(C)(C)C3CC21CC[C@@]3(C)O,CEDROL,1.0597,0.96857,1.014135
+N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,CEFACLOR,0.15486,0.16566,0.16026
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+Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(OC=O)c3ccccc3)C2SC1.[Na+],CEFAMANDOLE NAFATE,0.85405,0.94339,0.89872
+Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1.[Na+],CEFAMANDOLE SODIUM,1.0843,0.92344,1.00387
+Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1.[Na+],CEFAZOLIN SODIUM,1.2627,1.1514,1.20705
+CC/C=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CS[C@H]12)c1csc(N)n1.Cl,CEFCAPENE PIVOXIL HYDROCHLORIDE,0.98492,0.8612,0.92306
+C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1,CEFDINIR,0.14538,0.15664,0.15101
+CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CSC12)c1csc(N)n1,CEFDITORIN PIVOXIL,0.79184,0.87728,0.83456
+CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CSC12)c1csc(N)n1.[Cl-],CEFEPIME HYDROCHLORIDE,0.15131,0.15305,0.15218
+C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N/OCC(=O)O)c3csc(N)n3)C2SC1,CEFIXIME,0.90672,0.86224,0.88448
+CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CSC21.[Na+],CEFMETAZOLE SODIUM,0.94606,0.93182,0.93894
+O=C([O-])C1=C(CSc2nnnn2CS(=O)(=O)[O-])CS[C@@H]2C(NC(=O)[C@H](O)c3ccccc3)C(=O)N12.[Na+].[Na+],CEFONICID SODIUM,0.96389,1.1212,1.042545
+CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)C(=O)C1=O,CEFOPERAZONE,0.15876,0.16913,0.163945
+NCc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CSC12,CEFORANIDE,1.2601,1.2152,1.23765
+CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1.[Na+],CEFOTAXIME SODIUM,0.15414,0.16837,0.161255
+CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21,CEFOTETAN,0.3002,0.33029,0.315245
+CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21.[Na+],CEFOXITIN SODIUM,0.93271,0.80617,0.86944
+Cc1cc(O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)cn1,CEFPIRAMIDE,0.13069,0.14054,0.135615
+COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N/OC)c3csc(N)n3)[C@H]2SC1,CEFPODOXIME PROXETIL,1.2054,1.3378,1.2716
+C/C=C\C1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1,CEFPROZIL,0.92757,1.2307,1.079135
+NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)C(NC(=O)C(c4ccccc4)S(=O)(=O)[O-])C3SC2)cc1.[Na+],CEFSULODIN SODIUM,0.86604,0.94053,0.903285
+CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12)c1csc(N)n1)C(=O)O,CEFTAZIDIME,0.83793,1.0362,0.937065
+O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12,CEFTEZOLE,0.67341,0.67087,0.67214
+Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1,CEFTIBUTEN,0.14087,0.1518,0.146335
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+CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1.O.O.O.[Na+].[Na+],CEFTRIAXONE SODIUM TRIHYDRATE,0.78084,0.75648,0.76866
+CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CSC12)c1ccco1,CEFUROXIME AXETIL,0.99738,0.99658,0.99698
+CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CSC12)c1ccco1.[Na+],CEFUROXIME SODIUM,0.15335,0.24133,0.19734
+CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)O)C[C@H]4[C@]3(C)CC[C@@]21C,CELASTROL,1.016,0.72268,0.86934
+Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,CELECOXIB,0.76777,1.0034,0.885585
+OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,CELLOBIOSE (D[+]),1.1455,0.88544,1.01547
+CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N)c3ccccc3)[C@H]2SC1,CEPHALEXIN,0.86668,0.92065,0.893665
+CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCCC(N)C(=O)[O-])C2SC1.[Zn+2],CEPHALOSPORIN C Zn,1.0145,0.78811,0.901305
+CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1.[Na+],CEPHALOTHIN SODIUM,0.9252,0.98316,0.95418
+CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1.[Na+],CEPHAPIRIN SODIUM,0.92296,0.86781,0.895385
+COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)[C@@H]5C2)OCO4)CCN1C,CEPHARANTHINE,0.90456,1.0967,1.00063
+CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)C2SC1,CEPHRADINE,0.81783,1.0126,0.915215
+CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-],CETALKONIUM CHLORIDE,0.29654,0.32504,0.31079
+CCCCCCCCCCCCCCCCOc1nc2ccc(C)cc2c(=O)o1,CETILISAT,0.99919,0.91871,0.95895
+Cl.Cl.O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,CETIRIZINE HYDROCHLORIDE,1.2193,1.6263,1.4228
+CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-],CETRIMONIUM BROMIDE,0.17414,0.21175,0.192945
+CCCCCCCCCCCCCCCC[n+]1ccccc1.[Cl-],CETYLPYRIDINIUM CHLORIDE,0.22597,0.2702,0.248085
+O=C(O)CCCCCCCCCCCCC1C=CCC1,CHAULMOOGRIC ACID,1.4909,1.2089,1.3499
+C[C@H](CCC(=O)O)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O,CHENODIOL,0.97787,1.0626,1.020235
+O=S(=O)([O-])c1cc(I)c(O)c2ncccc12.[Na+],CHINIOFON,0.2475,0.43796,0.34273
+OCC(O)[C@H]1O[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O,CHLORALOSE,1.0873,1.0536,1.07045
+O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1,CHLORAMBUCIL,0.83953,1.0435,0.941515
+Cc1ccc(S(=O)(=O)[N-]Cl)cc1.[Na+],CHLORAMINE-T,0.85452,0.86361,0.859065
+O=C(N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl,CHLORAMPHENICOL,0.42874,0.56028,0.49451
+O=C([O-])CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1.[Na+],CHLORAMPHENICOL SODIUM SUCCINATE,0.84552,1.1709,1.00821
+Cl.Nc1ncnc(Nc2ccc(Cl)cc2)n1,CHLORAZANIL HYDROCHLORIDE,1.1732,1.1162,1.1447
+Cl.Cl.N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1,CHLORHEXIDINE DIHYDROCHLORIDE,0.14853,0.16553,0.15703
+O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1,CHLORINDIONE,0.91704,0.91145,0.914245
+CC(=O)O[C@]1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,CHLORMADINONE ACETATE,1.0906,1.0605,1.07555
+CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1,CHLORMEZANONE,1.0462,1.3704,1.2083
+Cc1nc2ccccc2n1Cc1ccc(Cl)cc1,CHLORMIDAZOLE,0.13171,0.1576,0.144655
+CC(=O)Oc1ccc(Cl)c2cccnc12,CHLOROACETOXYQUINOLINE,0.17521,0.20403,0.18962
+CC(C)(O)C(Cl)(Cl)Cl,CHLOROBUTANOL,1.1404,1.052,1.0962
+Cc1cc(O)ccc1Cl,CHLOROCRESOL,0.81746,0.94814,0.8828
+O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,CHLOROGENIC ACID,0.92872,0.92196,0.92534
+CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1.Cl,CHLOROGUANIDE HYDROCHLORIDE,1.0739,1.0031,1.0385
+CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1.Cl,CHLOROPYRAMINE HYDROCHLORIDE,1.1886,1.1245,1.15655
+CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O.O=P(O)(O)O,CHLOROQUINE DIPHOSPHATE,1.1481,1.1467,1.1474
+N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl,CHLOROTHALONIL,1.0846,1.0846,1.0846
+Oc1c(Cl)cc(Cl)c2cccnc12,CHLOROXINE,0.5019,0.6397,0.5708
+Cc1cc(O)cc(C)c1Cl,CHLOROXYLENOL,0.14815,0.16391,0.15603
+CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O,CHLORPHENIRAMINE MALEATE,0.86398,0.96181,0.912895
+CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.Cl,CHLORPROMAZINE HYDROCHLORIDE,0.59373,0.6613,0.627515
+CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,CHLORPROPAMIDE,1.1512,1.4524,1.3018
+CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21.Cl,CHLORPROTHIXENE HYDROCHLORIDE,0.84147,0.8604,0.850935
+CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,CHLORPYRIFOS,1.035,1.0819,1.05845
+Cc1ccc2c(Cl)cc(Cl)c(O)c2n1,CHLORQUINALDOL,1.4823,1.1426,1.31245
+CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12.Cl,CHLORTETRACYCLINE HYDROCHLORIDE,0.15791,0.18434,0.171125
+NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl,CHLORTHALIDONE,0.97012,1.464,1.21706
+O=c1[nH]c2cc(Cl)ccc2o1,CHLORZOXAZONE,0.63845,0.70641,0.67243
+C=C1CC[C@H](O)C/C1=C/C=C1\CCCC2(C)C1CCC2C(C)CCCC(C)C,CHOLECALCIFEROL,1.6672,1.0129,1.34005
+CC(C)CCCC(C)[C@H]1CCC2C3CC=C4CC(=O)CC[C@]4(C)C3CC[C@@]21C,CHOLEST-5-EN-3-ONE,1.6439,1.0934,1.36865
+CC(C)CCCC(C)C1CCC2C3CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C,CHOLESTAN-3-ONE,1.0007,0.96131,0.981005
+CC(C)CCCC(C)C1CCC2C3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@]12C,"CHOLESTAN-3beta,5alpha,6beta-TRIOL",1.0744,1.0781,1.07625
+CC(C)CCCC(C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C,CHOLESTEROL,1.0443,0.93335,0.988825
+CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2C(C)CCCC(C)C)C1,CHOLESTERYL ACETATE,0.90651,1.0198,0.963155
+CC(CCC(=O)O)C1CC[C@H]2C3[C@H](C[C@H](O)C12C)C1(C)CC[C@@H](O)C[C@H]1C[C@H]3O,CHOLIC ACID,1.1876,1.222,1.2048
+C[N+](C)(C)CCO.[Cl-],CHOLINE CHLORIDE,1.2158,1.1191,1.16745
+O=C(O)c1cc(=O)c2ccccc2o1,CHROMOCARB,1.201,1.2574,1.2292
+CC(C)=CC1C(C(=O)O)C1(C)C,CHRYSANTHEMIC ACID,0.91514,0.89895,0.907045
+CCOC(=O)C1C(C=C(C)C)C1(C)C,"CHRYSANTHEMIC ACID, ETHYL ESTER",0.98372,1.0064,0.99506
+Cc1cc(O)c2c(c1)Cc1cccc(O)c1C2=O,CHRYSAROBIN,0.88701,0.90864,0.897825
+O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12,CHRYSIN,0.99929,1.0315,1.015395
+COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1,CHRYSIN DIMETHYL ETHER,0.91756,1.2728,1.09518
+Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O,CHRYSOPHANOL,0.77227,0.86573,0.819
+Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,CIANIDANOL [+-catechin],0.95987,0.92062,0.940245
+Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO,CICLOPIROX OLAMINE,0.14439,0.17059,0.15749
+COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1,CILNIDIPINE,1.4687,1.713,1.59085
+O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,CILOSTAZOL,0.86678,0.87002,0.8684
+CN/C(=N\C#N)NCCSCc1nc[nH]c1C,CIMETIDINE,1.2561,0.94851,1.102305
+C[C@H](CC(=O)C1OC1(C)C)[C@H]1C(=O)C[C@@]2(C)C3=CCC4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35[C@@H](O)C[C@]12C,CIMICIFUGOSIDE H1,0.9961,0.98333,0.989715
+C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.Cl,CINACALCET HYDROCHLORIDE,0.14939,0.16851,0.15895
+C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12,CINCHONIDINE,0.8791,0.82761,0.853355
+C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc12,CINCHONINE,1.1163,0.85491,0.985605
+O=C(O)c1cc(-c2ccccc2)nc2ccccc12,CINCHOPHEN,0.93615,0.89597,0.91606
+C(=C/N1CCN(C(c2ccccc2)c2ccccc2)CC1)\Cc1ccccc1,CINNARAZINE,0.9561,0.85269,0.904395
+COc1cc(/C=C/C(=O)N2CCCCCCC2)cc(OC)c1OC,CINOCTRAMIDE,0.97646,1.0198,0.99813
+CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,CINOXACIN,0.1529,0.18145,0.167175
+CCNC(=O)/C=C/c1cccc(Br)c1,CINROMIDE,1.0781,1.0414,1.05975
+COc1cc(/C=C/C(N)=O)cc(OC)c1OC,CINTRIAMIDE,0.98571,0.88727,0.93649
+CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O,CIPROFIBRATE,1.2623,1.3691,1.3157
+O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,CIPROFLOXACIN,0.15879,0.1803,0.169545
+Cl[Pt]Cl.N.N,CISPLATIN,0.97601,0.83289,0.90445
+Br.CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,CITALOPRAM HYDROBROMIDE,1.2539,1.0263,1.1401
+C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OC[C@H]1OC(n2ccc(N)nc2=O)[C@H](O)[C@@H]1O,CITICOLINE,1.0575,0.89642,0.97696
+CC(=O)NC1CCSC1=O,CITIOLONE,0.96164,0.87954,0.92059
+O=C(O)CC(O)(CC(=O)O)C(=O)O,CITRIC ACID,0.97478,0.94951,0.962145
+CC1=C2C(=CO[C@H](C)[C@H]2C)C(O)=C(C(=O)O)C1=O,CITRININ,0.86143,0.82529,0.84336
+CC(C)=CCC[C@@H](C)CC=O,CITRONELLAL (R+),0.95148,0.93742,0.94445
+COc1cc(OC)c2ccc(=O)oc2c1,CITROPTEN,0.70226,0.83422,0.76824
+NC(=O)NCCC[C@H](N)C(=O)O,CITRULLINE,0.8786,0.95894,0.91877
+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,CLARITHROMYCIN,0.17893,0.15527,0.1671
+O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21.[LiH],CLAVULANATE LITHIUM,0.14956,0.17566,0.16261
+CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1.O=C(O)/C=C/C(=O)O,CLEMASTINE FUMARATE,1.0192,1.2054,1.1123
+Cl.Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,CLEMIZOLE HYDROCHLORIDE,0.77329,0.81537,0.79433
+CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1.Cl,CLENBUTEROL HYDROCHLORIDE,1.1544,1.2787,1.21655
+C[C@@H]1CC[C@]2(C)C(C=O)=CCC[C@H]2[C@@]1(C)CC1OC(O)C(=O)[C@]12CO2,"CLEROCIDIN
+equilibrates in solution between monomer and dimer [links*]",0.12618,0.16742,0.1468
+C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.[Br-],CLIDINIUM BROMIDE,0.8444,1.0682,0.9563
+CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,CLIMBAZOLE,0.95583,1.1148,1.035315
+Cl.NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,CLINAFOXACIN HYDROCHLORIDE,0.13331,0.15598,0.144645
+CCC[C@@H]1C[C@@H](C(=O)N[C@@H](C2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1.Cl,CLINDAMYCIN HYDROCHLORIDE,0.44364,0.53504,0.48934
+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,CLINDAMYCIN PALMITATE HYDROCHLORIDE,0.838,0.81866,0.82833
+Oc1c(I)cc(Cl)c2cccnc12,CLIOQUINOL,0.57861,0.76386,0.671235
+CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,CLOBETASOL PROPIONATE,0.90272,0.98214,0.94243
+CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1,CLOFAZIMINE,1.0314,1.0587,1.04505
+CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,CLOFIBRATE,1.223,1.3055,1.26425
+CC(C)(Oc1ccc(Cl)cc1)C(=O)O,CLOFIBRIC ACID,1.1796,1.121,1.1503
+CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1,CLOFOCTOL,1.5542,1.6947,1.62445
+CCN(CC)CCOc1ccc(/C(=C(\Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,CLOMIPHENE CITRATE,0.61455,0.76147,0.68801
+CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21.Cl,CLOMIPRAMINE HYDROCHLORIDE,0.9345,1.2695,1.102
+Cl.Clc1cccc(Cl)c1N=C1NCCN1,CLONIDINE HYDROCHLORIDE,1.0379,1.1469,1.0924
+Cc1c(Cl)cccc1Nc1ncccc1C(=O)O,CLONIXIN,0.97285,0.80697,0.88991
+Cl.Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1,CLOPERASTINE HYDROCHLORIDE,0.78707,0.852,0.819535
+COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1.O=S(=O)(O)O,CLOPIDOGREL SULFATE,1.2881,1.0392,1.16365
+Cc1nc(C)c(Cl)c(O)c1Cl,CLOPIDOL,0.77448,0.88627,0.830375
+C#CCN(C)CCCOc1ccc(Cl)cc1Cl.Cl,CLORGILINE HYDROCHLORIDE,0.83936,0.87601,0.857685
+Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O,CLORSULON,1.3236,1.1829,1.25325
+Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O,CLOSANTEL,1.5238,1.2944,1.4091
+Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,CLOTRIMAZOLE,2.0539,1.8444,1.94915
+Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12.[Na+],CLOXACILLIN SODIUM,0.93509,1.1364,1.035745
+Oc1ccc(Cl)c2cccnc12,CLOXYQUIN,0.16469,0.19928,0.181985
+CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,CLOZAPINE,0.98261,0.8505,0.916555
+COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@@H](NC(C)=O)CC2,COLCHICEINE,1.0107,0.97976,0.99523
+COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,COLCHICINE,1.2948,0.97457,1.134685
+CCCCCCCCCCNCCC.CCCN.CCCNCCCCCC[N+](C)(C)C.ClCC1CO1,COLESEVALAM HYDROCHLORIDE (high mol wt copolymer @ 5mg/ml),1.0578,1.0556,1.0567
+C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](O)C1C(C)(C)CC[C@H](O)[C@@]12C,COLFORSIN,0.87183,0.91101,0.89142
+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+],COLISTIMETHATE SODIUM,0.14373,0.17253,0.15813
+CCC(C)C1NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)CCCCC(C)C)C(C)O)CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(C(C)CC)NC1=O.O=S(=O)(O)O.O=S(=O)(O)O,COLISTIN SULFATE,0.12177,0.14595,0.13386
+C[C@H]1[C@H]2CCC3C4CC=C5C[C@@H](N(C)C)CC[C@]5(C)C4CC[C@@]32CN1C,CONESSINE,1.1443,1.2072,1.17575
+C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O,CONVALLATOXIN,1.1188,1.1021,1.11045
+C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C)C1CC[C@]2(O)C(=O)CO,CORTEXOLONE,0.93577,1.0031,0.969435
+C[C@]12CC(=O)C3C(CCC4=CC(=O)CC[C@@]43C)C1CC[C@]2(O)C(=O)CO,CORTISONE,0.9594,0.92522,0.94231
+CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3C(=O)C[C@@]21C,CORTISONE ACETATE,0.87288,1.098,0.98544
+COC(=O)[C@@H]1C(O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12,CORYNANTHINE,0.9632,1.1955,1.07935
+COc1c2c(cc3c1OCO3)CC[N+](C)=C2.[Cl-],COTARNINE CHLORIDE,1.0128,1.2129,1.11285
+CN1C(=O)CC[C@H]1c1cccnc1,COTININE,0.84145,0.97122,0.906335
+O=c1ccc2ccccc2o1,COUMARIN,1.1311,1.0014,1.06625
+CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1,COUMOPHOS,0.94316,0.92324,0.9332
+CN1CC(=O)NC1=N,CREATININE,0.98862,1.0071,0.99786
+Cc1ccc(O)cc1,CRESOL,0.83818,1.0348,0.93649
+CC(=O)Oc1c(C)cccc1C(=O)O,CRESOPIRINE,1.1043,0.97477,1.039535
+COC1C=CC23c4cc5c(cc4CN(C[C@H]2O)[C@@H]3C1)OCO5,CRINAMINE,1.1328,1.1285,1.13065
+O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1.[Na+].[Na+],CROMOLYN SODIUM,0.79103,1.1926,0.991815
+C/C=C/C(=O)N(CC)c1ccccc1C,CROTAMITON,0.93593,1.0063,0.971115
+CC(C)(O)CC[C@@H](O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)C4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C,CRUSTECDYSONE,0.91418,0.9544,0.93429
+FC(F)(Cl)C(F)(F)Cl,CRYOFLURANE,1.1828,0.87513,1.028965
+C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C,CRYPTOTANSHINONE,1.1435,0.99933,1.071415
+CC(=O)CCc1ccc(OC(C)=O)cc1,CUELURE,0.98042,1.0406,1.01051
+COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O,CURCUMIN,0.96349,0.8881,0.925795
+N#CCC(=O)NN,CYACETACIDE,0.89702,0.93679,0.916905
+Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1.[Cl-],CYANIDIN CHLORIDE,0.85535,0.99884,0.927095
+C/C1=C2/N=C(/C=C3\N=C(/C(C)=C4\N=C(C(CC(N)=O)C4(C)CCC(=O)NCC(C)OP(=O)(O)O[C@@H]4[C@@H](CO)OC(n5c[n+]([Co]C#N)c6cc(C)c(C)cc65)[C@@H]4O)C4(C)N=C1C(CCC(N)=O)C4(C)CC(N)=O)C(CCC(N)=O)C3(C)C)C(CCC(N)=O)C2(C)CC(N)=O,CYANOCOBALAMIN,1.2978,1.1427,1.22025
+O=S(=O)(O)NC1CCCCC1,CYCLAMIC ACID,1.001,0.92157,0.961285
+CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1,CYCLANDELATE,0.99723,0.90054,0.948885
+CN1CCN(C(c2ccccc2)c2ccccc2)CC1,CYCLIZINE,0.79234,1.0127,0.90252
+CN(C)CCC=C1c2ccccc2C=Cc2ccccc21.Cl,CYCLOBENZAPRINE HYDROCHLORIDE,0.85505,0.78879,0.82192
+C[C@H]1C[C@H](C)C(=O)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1,CYCLOHEXIMIDE,0.96121,0.91387,0.93754
+CC1=C2CC3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,CYCLOPAMINE,0.92773,0.95138,0.939555
+CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1.Cl,CYCLOPENTOLATE HYDROCHLORIDE,1.1646,1.0201,1.09235
+O.O=P1(N(CCCl)CCCl)NCCCO1,CYCLOPHOSPHAMIDE,1.1839,1.1011,1.1425
+N[C@@H]1CONC1=O,CYCLOSERINE (D),0.84088,0.93557,0.888225
+N[C@H]1CONC1=O,CYCLOSERINE (L),0.96528,0.90007,0.932675
+C/C=C/CC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,CYCLOSPORINE,1.112,1.0444,1.0782
+NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O,CYCLOTHIAZIDE,0.86632,0.85453,0.860425
+COc1cc2c(cc1OC)Cc1cc(OC)c(OC)cc1Cc1cc(OC)c(OC)cc1C2,CYCLOVERATRYLENE,0.91726,1.0303,0.97378
+CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,CYPERMETHRIN,1.1258,1.0954,1.1106
+CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1.Cl,CYPROHEPTADINE HYDROCHLORIDE,0.89318,1.0369,0.96504
+CC(=O)[C@@]1(O)CCC2C3C=C(Cl)C4=CC(=O)[C@@H]5CC5[C@]4(C)C3CC[C@@]21C,CYPROTERONE,1.0378,1.0662,1.052
+CC(=O)O[C@]1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)C3CC[C@@]21C,CYPROTERONE ACETATE,1.0575,1.1313,1.0944
+Nc1nc(N)nc(NC2CC2)n1,CYROMAZINE,1.3875,1.017,1.20225
+Cl.Cl.NCCSSCCN,CYSTAMINE DIHYDROCHLORIDE,1.1031,0.98376,1.04343
+Cl.NCCS,CYSTEAMINE HYDROCHLORIDE,1.2015,1.0274,1.11445
+Cl.NC(CS)C(=O)O,CYSTEINE HYDROCHLORIDE,0.89342,0.90562,0.89952
+NC(CSSCC(N)C(=O)O)C(=O)O,CYSTINE,0.80328,0.8717,0.83749
+Nc1ccn(C2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1,CYTARABINE,1.1469,1.0406,1.09375
+Nc1ccn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,CYTIDINE,1.0701,1.1474,1.10875
+O=c1cccc2n1C[C@H]1CNCC2C1,CYTISINE,1.2936,0.99306,1.14333
+OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O,D-(-)-FRUCTOSE ,1.107,1.0866,1.0968
+OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,D-(+)-MALTOSE,0.94567,1.0978,1.021735
+O=C1O[C@H]([C@H](O)CO)C(O)=C1O,D-ERYTHOBIC ACID,1.0333,1.067,1.05015
+O.OC[C@H](O)[C@@H](O)C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO,D-LACTITOL MONOHYDRATE,0.99839,1.0822,1.040295
+C=C(C)C1CC=C(C)CC1,d-LIMONENE,0.81187,1.2042,1.008035
+Cl.N[C@H](Cc1ccccc1)C(=O)O,D-PHENYLALANINE,0.95291,0.9221,0.937505
+NC(C(=O)O)C(O)C(=O)O,"d,l-threo-3-HYDROXYASPARTIC ACID",1.0044,1.1636,1.084
+CCCCCCOC(=O)/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.CS(=O)(=O)O,DABIGATRAN ETEXILATE MESYLATE,1.1525,0.98214,1.06732
+CN(C)/N=N/c1[nH]cnc1C(N)=O,DACARBAZINE,0.14144,0.16943,0.155435
+Cc1c2oc3c(C)ccc(C(=O)OC(C)C4NC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C5CCCN5C(=O)C(C(C)C)NC4=O)c3nc-2c(C(=O)OC(C)C2NC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C3CCCN3C(=O)C(C(C)C)NC2=O)c(N)c1=O,DACTINOMYCIN,0.1432,0.20167,0.172435
+O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,DAIDZEIN,1.1416,0.91711,1.029355
+C=CC(C1=CC(=O)C=CC1=O)c1ccccc1,DALBERGIONE,1.0358,0.92552,0.98066
+C#C[C@]1(O)CCC2C3CCC4=Cc5oncc5C[C@]4(C)C3CC[C@@]21C,DANAZOL,1.1734,1.0647,1.11905
+O=C1c2cccc(O)c2C(=O)c2c(O)cccc21,DANTHRON,1.2483,0.95073,1.099515
+O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]1.[Na+],DANTROLENE SODIUM,1.0392,0.85893,0.949065
+CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1,DAPAGLIFLOZIN,1.0731,0.97729,1.025195
+CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1.Cl,DAPOXETINE HYDROCHLORIDE,0.59723,0.42907,0.51315
+Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,DAPSONE,1.0258,1.0468,1.0363
+Br.NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCO3)C1,DARIFENACIN HYDROBROMIDE,1.0425,0.91593,0.979215
+COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl,DAUNORUBICIN HYDROCHLORIDE,0.53303,0.59165,0.56234
+CC1(C)C(=O)C=C[C@@]2(C)C1CC(=O)[C@]1(C)C2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321,DEACETOXY-7-OXOGEDUNIN,0.91758,0.99513,0.956355
+CC1(C)C(=O)C=C[C@@]2(C)C1C[C@@H](O)[C@]1(C)C2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321,DEACETYLGEDUNIN,0.93378,1.106,1.01989
+N=C(N)N1CCc2ccccc2C1.O=S(=O)(O)O,DEBRISOQUIN SULFATE,0.84869,1.0087,0.928695
+C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C.[Br-].[Br-],DECAMETHONIUM BROMIDE,1.0776,0.91276,0.99518
+CCCCCCCCCCOc1cc2c(O)c(C(=O)OCC)cnc2cc1OCC,DECOQUINATE [5mM],1.9394,1.0453,1.49235
+O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,DEFERASIROX ,1.1474,1.1609,1.15415
+Cc1c(O)c(=O)ccn1C,DEFERIPRONE,0.83368,0.80943,0.821555
+CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.CS(=O)(=O)O,DEFEROXAMINE MESYLATE,1.0123,0.95408,0.98319
+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,DEFLAZACORT,0.97519,0.88603,0.93061
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+C[C@H](CCC(=O)[O-])[C@H]1CCC2C3C(=O)CC4CC(=O)CC[C@]4(C)C3CC(=O)[C@@]21C.[Na+],DEHYDROCHOLATE SODIUM,1.1777,1.0713,1.1245
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+Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,DESLORATIDINE,0.75871,0.81295,0.78583
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+C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,DEXRAZOXANE,0.95413,1.0257,0.989915
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+COP(=O)(OC)OC=C(Cl)Cl,DICHLORVOS,0.97586,0.98293,0.979395
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+CC(O)C(=O)O.CCOc1ccc2nc3cc(N)ccc3c(N)c2c1,ETHACRIDINE LACTATE,0.7396,1.1091,0.92435
+C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,ETHACRYNIC ACID,1.1469,1.0848,1.11585
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+CC(C(=O)O)c1cccc(Oc2ccccc2)c1,FENOPROFEN,0.94432,1.0929,1.01861
+Br.CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1,FENOTEROL HYDROBROMIDE,1.0143,0.80955,0.911925
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+O=C([O-])/C=C/C(=O)[O-].[Fe+2],FERROUS FUMARATE,1.009,0.91594,0.96247
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+N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F,FIPRONIL,0.88443,1.076,0.980215
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+OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,FLUCONAZOLE,1.083,1.2723,1.17765
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+O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,FLUFENAMIC ACID,0.82809,1.103,0.965545
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+C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,FLUMETHASONE,0.98863,1.0224,1.005515
+C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C,FLUMETHAZONE PIVALATE,1.0237,1.0882,1.05595
+Cl.Cl.Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1,FLUNARIZINE HYDROCHLORIDE,1.1744,1.081,1.1277
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+CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F,FLUNIXIN MEGLUMINE,0.86097,0.8842,0.872585
+CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,FLUOCINOLONE ACETONIDE,1.1728,1.1237,1.14825
+CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,FLUOCINONIDE,1.348,1.2997,1.32385
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+CC(=O)[C@@]1(O)CCC2C3C[C@H](C)C4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,FLUOROMETHOLONE,0.86334,0.88794,0.87564
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+CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.Cl,FLUOXETINE HYDROCHLORIDE,1.1951,1.0231,1.1091
+Cl.Cl.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,FLUPHENAZINE HYDROCHLORIDE,0.55631,0.42192,0.489115
+CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N.O=C(O)/C=C\C(=O)O,FLUPIRTINE MALEATE,1.2461,0.99918,1.12264
+CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1,FLURBIPROFEN,1.0213,0.85207,0.936685
+FC(F)(F)COCC(F)(F)F,FLUROTHYL,1.0138,0.92813,0.970965
+CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,FLUTAMIDE,1.0764,0.80991,0.943155
+CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)CC2C3CC(F)C4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@@]21C,FLUTICASONE PROPIONATE,1.186,1.141,1.1635
+CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+],FLUVASTATIN SODIUM,1.0385,1.0571,1.0478
+COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1.O=C(O)/C=C\C(=O)O,FLUVOXAMINE MALEATE,0.95443,1.2242,1.089315
+Cc1cn[nH]c1,FOMEPIZOLE,1.0925,0.83138,0.96194
+Cc1cn[nH]c1.Cl,FOMEPIZOLE HYDROCHLORIDE,1.0404,1.1109,1.07565
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+COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1,FORMONONETIN,1.1334,1.1131,1.12325
+O=C([O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+],FOSCARNET SODIUM,1.0915,0.95695,1.024225
+CC1OC1P(=O)([O-])[O-].[Ca+2],FOSFOMYCIN CALCIUM,1.2022,0.96772,1.08496
+CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)[O-])C(C)C.[Na+],FOSINOPRIL SODIUM,0.99519,1.2514,1.123295
+C[C@H]1C(=O)CCC2[C@]3(C)CC[C@@]4(C)C5CC(C)(C)CC[C@]5(C)CC[C@]4(C)C3CC[C@@]21C,FRIEDELIN,0.90889,0.89955,0.90422
+CN[C@@H]1CCC2Nc3ccc(C(N)=O)cc3C2C1.O=C(O)CCC(=O)O,FROVATRIPTAN SUCCINATE,0.96396,0.99384,0.9789
+Cc1cccc(C)c1NC(=O)c1ccccc1C(=O)O,FTAXILIDE,1.0325,1.0448,1.03865
+CC[C@H](CCC(C)[C@H]1CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)C(C)C,FUCOSTANOL,1.0003,0.97431,0.987305
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+O=C1OC(CN2CCOCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1,FURALTADONE,0.89458,1.0437,0.96914
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+NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,FUROSEMIDE,1.0493,0.99543,1.022365
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+NCC1(CC(=O)O)CCCCC1,GABAPENTIN,1.0927,0.83195,0.962325
+Cl.Oc1noc2c1CCNC2,GABOXADOL HYDROCHLORIDE,0.87155,0.87648,0.874015
+CNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NC)CC(=O)[O-])CC(=O)[O-].[Gd],GADODIAMIDE,0.89398,1.0488,0.97139
+CC(O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3],GADOTERIDOL,1.1065,1.1195,1.113
+O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12,GALANGIN,1.1425,0.92413,1.033315
+COc1c(-c2ccccc2)oc2cc(O)cc(O)c2c1=O,GALANGIN 3-O-METHYL ETHER,1.0379,0.893,0.96545
+COc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1,GALANGIN TRIMETHYL ETHER,0.86061,0.97594,0.918275
+COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2,GALANTAMINE,1.0594,1.0056,1.0325
+CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC.[I-].[I-].[I-],GALLAMINE TRIETHIODIDE,0.97815,1.0031,0.990625
+O=C(O)c1cc(O)c(O)c(O)c1,GALLIC ACID,1.2595,1.5214,1.39045
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+Cl.NCCCC(=O)O,gamma-AMINOBUTYRIC ACID HYDROCHLORIDE,0.9602,0.94493,0.952565
+Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1.O,GANCICLOVIR HYDRATE,1.4111,1.4156,1.41335
+COC(=O)c1c(OC)cc2c(c1C)Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2,GANGALEOIDIN,1.1531,1.2264,1.18975
+CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CCCC1C(C)(C)O[C@@]2(C/C=C(\C)C(=O)O)C(=O)O)C3=O,GARCINOLIC ACID,1.4172,0.81722,1.11721
+COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1,GARDENIN B,0.98892,1.0169,1.00291
+C=CCSSCC=C,GARLICIN,1.1896,0.92676,1.05818
+COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,GATIFLOXACIN,0.14023,0.15573,0.14798
+CC(=O)O[C@@H]1CC2C(C)(C)[C@H](O)CC[C@]2(C)C2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C4OC43[C@@]21C,GEDUNOL,0.83619,1.0038,0.919995
+COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,GEFITINIB,1.0954,0.98558,1.04049
+Cl.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1,GEMCITABINE HYDROCHLORIDE,0.83922,0.85121,0.845215
+Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1,GEMFIBROZIL,0.99355,1.0039,0.998725
+CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN.CS(=O)(=O)O,GEMIFLOXACIN MESYLATE,0.11265,0.15208,0.132365
+CN[C@@H]1[C@@H](O)C(OC2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](C(C)O)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)OC[C@]1(C)O,GENETICIN,0.11574,0.12704,0.12139
+O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,GENISTEIN,1.0937,1.0555,1.0746
+CNC(C)[C@@H]1CC[C@@H](N)[C@@H](OC2[C@@H](N)C[C@@H](N)[C@H](OC3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1.O=S(=O)(O)O,GENTAMICIN SULFATE,0.56736,0.64313,0.605245
+CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-],GENTIAN VIOLET,4.0939,4.4561,4.275
+O=C(O)c1cc(O)ccc1O,GENTISIC ACID,1.1363,1.0358,1.08605
+C#C[C@]1(O)C=CC2[C@@H]3CCC4=CC(=O)CC[C@@H]4C3CC[C@@]21CC,GESTODENE,1.3353,1.0785,1.2069
+C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,GIBBERELLIC ACID,1.196,1.1081,1.15205
+C[C@@H]1C(=O)O[C@H]2CC34[C@H]5CC(C(C)(C)C)C36[C@@H](OC(=O)[C@@H]6O)OC4(C(=O)O5)[C@]21O,GINKGOLIDE A,0.86023,0.98701,0.92362
+CC(=O)OC1CC[C@@]2(C)C(CCC3C2CC[C@]2(C)C(C4=CC(=O)OC4)C(OC(C)=O)CC32O)C1,GITOXIGENIN DIACETATE,0.91112,0.94302,0.92707
+O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,GLAFENINE,0.94815,0.91486,0.931505
+CC[C@@H]1/C=C2/C(=O)OC(=O)C2CC2=C(C(=O)OC2=O)[C@@H](O)[C@@H]1CC,GLAUCONIC ACID,0.92058,0.95955,0.940065
+CC[C@@H]1/C=C2/C(=O)OC(=O)C2CC2=C(C(=O)OC2=O)[C@@H](OC(C)=O)[C@@H]1CC,GLAUCONIC ACID ACETATE,1.1918,1.2162,1.204
+Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1,GLICLAZIDE,0.98941,0.94909,0.96925
+CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O,GLIMEPIRIDE,1.1669,1.059,1.11295
+Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,GLIPIZIDE,0.97131,1.1243,1.047805
+COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C,GLIQUIDONE,1.1004,1.1279,1.11415
+O=C1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,GLUCONOLACTONE,1.0495,1.2735,1.1615
+Cl.N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,GLUCOSAMINE HYDROCHLORIDE,0.88646,0.99543,0.940945
+N[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO,GLUCOSAMINIC ACID,0.93846,0.96503,0.951745
+Cl.NC(=O)CC[C@H](N)C(=O)O,GLUTAMINE (L) HYDROCHLORIDE,1.2506,0.90759,1.079095
+N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,GLUTATHIONE,1.0828,1.24,1.1614
+COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,GLYBURIDE,0.84385,1.01,0.926925
+OCC(O)CO,GLYCERIN,1.0339,1.0787,1.0563
+C[C@H](CCC(=O)NCC(=O)O)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O,GLYCOCHOLIC ACID,1.1063,1.312,1.20915
+C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.[Br-],GLYCOPYRROLATE,0.88723,0.78233,0.83478
+NCC(=O)NCC(=O)O,GLYCYLGLYCINE,0.9129,1.1844,1.04865
+CC1(C)C2CC[C@@]3(C)C4CC[C@@]5(C)CC[C@](C)(C(=O)[O-])C[C@H]5C4=CC(=O)C3[C@@]2(C)CC[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.[NH4+].[NH4+].[NH4+],"GLYCYRRHIZIC ACID, AMMONIUM SALT",1.0771,0.95293,1.015015
+CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2C3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C,GLYCYRRHIZIN,0.98081,1.0486,1.014705
+O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12,GOSSYPETIN,0.92845,0.96707,0.94776
+O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c(O)cc(O)c12,GOSSYPIN,1.045,0.92496,0.98498
+Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O,GOSSYPOL,1.1096,1.0657,1.08765
+CC(=O)O.Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O,GOSSYPOL-ACETIC ACID COMPLEX,0.75494,0.81303,0.783985
+CC(C)CC(NC(=O)C(C)NC(=O)CNC(=O)C(NC=O)C(C)C)C(=O)NC(C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCO)C(C)C)C(C)C)C(C)C,GRAMICIDIN (gramicidin A shown),1.0469,1.2381,1.1425
+CN(C)Cc1c[nH]c2ccccc12,GRAMINE,0.96616,1.1346,1.05038
+CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2.Cl,GRANISETRON HYDROCHLORIDE,0.99259,1.0843,1.038445
+CC(=O)O[C@@H]1C2CC[C@@H]3C1(C[C@@H](O)[C@@]1(O)[C@@H](C[C@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O,GRAYANOTOXIN I,1.115,1.1458,1.1304
+COc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=CC(=O)CC1C,GRISEOFULVIC ACID,0.96978,0.9185,0.94414
+COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,GRISEOFULVIN,1.009,1.1344,1.0717
+COc1ccccc1O,GUAIACOL,0.95227,0.92522,0.938745
+Cc1ccc(C(C)C)cc2c(C)ccc1-2,GUAIAZULENE,1.295,1.4089,1.35195
+COc1ccccc1OCC(O)CO,GUAIFENESIN,1.1684,1.0083,1.08835
+CC(=O)O.N=C(N)N/N=C\c1c(Cl)cccc1Cl,GUANABENZ ACETATE,0.80161,1.0035,0.902555
+N=C(N)NCCN1CCCCCCC1.O=S(=O)(O)O,GUANETHIDINE MONOSULFATE,1.0736,1.066,1.0698
+Cl.NC(N)=NC(=O)Cc1c(Cl)cccc1Cl,GUANFACINE HYDROCHLORIDE,0.86192,0.77522,0.81857
+Cl.Cl.N=C(N)N,GUANIDINE HYDROCHLORIDE,0.93552,0.92661,0.931065
+C/C=N/N(C)C=O,GYROMITRIN,1.0331,0.91174,0.97242
+Cc1cc(O)c(C=O)c(O)c1C(=O)O,HAEMATOMMIC ACID,0.9341,1.1716,1.05285
+CCOC(=O)c1c(C)cc(O)c(C=O)c1O,"HAEMATOMMIC ACID, ETHYL ESTER",0.67077,0.99269,0.83173
+CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C(C)O)C(C)=C4C(C)O)c(C)c3CCC(=O)O,HAEMATOPORPHYRIN,0.95726,1.1185,1.03788
+Oc1cc2c(cc1O)C1c3ccc(O)c(O)c3OCC1(O)C2,HAEMATOXYLIN,1.3476,1.2731,1.31035
+O=C(O)c1ccc(S(=O)(=O)N(Cl)Cl)cc1,HALAZONE,0.88099,1.097,0.988995
+CC1(C)O[C@@H]2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)[C@]2(C(=O)CCl)O1,HALCINONIDE,1.2155,1.159,1.18725
+O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,HALOPERIDOL,0.76603,0.68305,0.72454
+FC(F)(F)C(Cl)Br,HALOTHANE,0.94156,0.9705,0.95603
+COc1ccc2c3c([nH]c2c1)C(C)=NCC3,HARMALINE,0.76668,0.8423,0.80449
+CC1=NCCC2c3ccc(O)cc3NC12,HARMALOL,1.2116,1.1756,1.1936
+CC1=NCCc2c1[nH]c1cc(O)ccc21.Cl.O.O,HARMALOL HYDROCHLORIDE DIHYDRATE,1.0842,1.1763,1.13025
+COc1ccc2c(c1)[nH]c1c(C)nccc12,HARMINE,0.75338,0.80075,0.777065
+Cc1nccc2c1[nH]c1cc(O)ccc12,HARMOL,0.90299,0.75704,0.830015
+CC1C2C(CC3C4CC[C@H]5C[C@@H](O)CC[C@]5(C)C4CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2,HECOGENIN,1.2604,0.88311,1.071755
+CC(=O)OC1CCC2(C)C3CC(=O)C4(C)C(CC5OC6(CCC(C)CO6)[C@@H](C)C54)C3CC[C@H]2C1,HECOGENIN ACETATE,1.0425,0.91751,0.980005
+CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2C1,HEDERAGENIN,0.73222,0.68663,0.709425
+C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@H]12,HELENINE,0.998,1.1875,1.09275
+O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O,HELICIN,1.0486,0.99966,1.02413
+O=C1C=C2CC3(O)COc4c(ccc(O)c4O)C3=C2C=C1O,HEMATEIN,1.0755,1.0444,1.05995
+N[C@H]1[C@@H](O[C@@H]2[C@@H](C(=O)[O-])O[C@@H](CO[C@@H]3[C@@H](CO)O[C@H](O)[C@H](O)[C@H]3O)[C@H](OS(=O)(=O)[O-])[C@H]2O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O,HEPARIN SODIUM,0.84188,1.1369,0.98939
+CC(N)CCCC(C)(C)O.Cl,HEPTAMINOL HYDROCHLORIDE,0.87162,0.90011,0.885865
+COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,HESPERETIN,0.90375,0.89465,0.8992
+COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,HESPERIDIN,1.0997,1.0996,1.09965
+CC1(C)S[C@@H]2C(N3C(=O)[C@@H](c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)[O-].[K+],HETACILLIN POTASSIUM,0.14814,0.15875,0.153445
+COc1cc(O)c2c(=O)cc(C)oc2c1CC=C(C)C,HETEROPEUCENIN METHYL ETHER,0.84951,0.86502,0.857265
+Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl,HEXACHLOROPHENE,0.21999,0.29918,0.259585
+C[N+](C)(C)CCCCCC[N+](C)(C)C.[Br-].[Br-],HEXAMETHONIUM BROMIDE,0.83872,0.98391,0.911315
+COc1ccc(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)cc1OC,HEXAMETHYLQUERCETAGETIN,1.1005,1.0921,1.0963
+CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1,HEXESTROL,0.78585,0.89167,0.83876
+CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1,HEXETIDINE,0.1436,0.16486,0.15423
+CC(O)CC(C)(C)O,HEXYLENE GLYCOL,1.0402,1.1096,1.0749
+CCCCCCc1ccc(O)cc1O,HEXYLRESORCINOL,0.50499,0.4946,0.499795
+O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,HIERACIN,0.85119,0.79221,0.8217
+Cl.Cl.NCCc1c[nH]cn1,HISTAMINE DIHYDROCHLORIDE,0.94018,0.98259,0.961385
+Br.CN1C2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2,HOMATROPINE HYDROBROMIDE,0.98123,1.0152,0.998215
+C[N+]1(C)C2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2.[Br-],HOMATROPINE METHYLBROMIDE,0.95728,0.9441,0.95069
+CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[Br-],HOMIDIUM BROMIDE,0.98102,0.8921,0.93656
+COc1ccc2c(c1)O[C@H]1c3ccc(OC)cc3OC[C@@H]21,HOMOPTEROCARPIN,1.0717,1.057,1.06435
+CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1,HOMOSALATE,1.0465,1.4006,1.22355
+C/C1=C/CC(C)(C)/C=C/C/C(C)=C/CC1,HUMULENE (alpha),1.0686,1.0145,1.04155
+C/C=C1\[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2,HUPERZINE A,0.87395,1.0859,0.979925
+CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12,HYCANTHONE,0.90625,0.98604,0.946145
+Cl.NNc1nncc2ccccc12,HYDRALAZINE HYDROCHLORIDE,1.0914,1.0587,1.07505
+COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3,"HYDRASTINE (1R, 9S)",1.1857,1.0127,1.0992
+CN1CCc2cc3c(cc2C1O)OCO3.Cl,HYDRASTININE HYDROCHLORIDE,1.1265,1.0053,1.0659
+NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,HYDROCHLOROTHIAZIDE,1.27,1.0281,1.14905
+C[C@]12C[C@H](O)C3C(CCC4=CC(=O)CC[C@@]43C)C1CC[C@]2(O)C(=O)CO,HYDROCORTISONE,0.99704,0.98912,0.99308
+CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C,HYDROCORTISONE ACETATE,1.1181,0.8528,0.98545
+CCCC(=O)O[C@]1(C(=O)CO)CCC2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C,HYDROCORTISONE BUTYRATE,1.2801,0.95257,1.116335
+C[C@]12C[C@H](O)C3C(CCC4=CC(=O)CC[C@@]43C)C1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O,HYDROCORTISONE HEMISUCCINATE,1.1307,1.167,1.14885
+CC12CCC(=O)C=C1CCC1C2[C@@H](O)CC2(C)C1CC[C@]2(O)C(=O)COP(=O)([O-])[O-].CC[NH+](CC)CC.CC[NH+](CC)CC,HYDROCORTISONE PHOSPHATE TRIETHYLAMINE,1.0141,0.8539,0.934
+CCCCC(=O)O[C@]1(C(=O)CO)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C,HYDROCORTISONE VALERATE,1.1607,0.9938,1.07725
+NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O,HYDROFLUMETHIAZIDE,1.1284,0.921,1.0247
+CC(C)/C(O)=C1/C(=O)O[C@@H](c2ccoc2)[C@]2(C)C(O)[C@@H](O)[C@@]34OC5(C)OC67CC(C)(C(O)[C@]6(O)[C@@H](O)[C@]3(O5)C12)[C@H](CC(=O)O)[C@]74C,HYDROLYSIS PRODUCT OF BUSSEIN,1.0802,0.85459,0.967395
+CC[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,HYDROQUINIDINE,0.90357,0.85384,0.878705
+Oc1ccc(O)cc1,HYDROQUINONE,0.83322,1.0031,0.91816
+CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=S(=O)(O)O,HYDROXYCHLOROQUINE SULFATE,1.1357,1.0623,1.099
+CC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,HYDROXYPROGESTERONE,0.9875,0.95225,0.969875
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+C#C[C@]1(O)CCC2C3CCC4=CCCCC4C3CC[C@@]21C,LYNESTRENOL,1.2859,1.1637,1.2248
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+CN(C)CCOC(=O)COc1ccc(Cl)cc1.Cl,MECLOFENOXATE HYDROCHLORIDE,1.1001,1.0071,1.0536
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+OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MELEZITOSE,1.2346,1.2539,1.24425
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+C[C@H](N)[C@H](O)c1cccc(O)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O,METARAMINOL BITARTRATE,1.0479,0.96983,1.008865
+Cc1cc(C)cc(OCC2CNC(=O)O2)c1,METAXALONE,0.9477,1.0281,0.9879
+CN1CC(CNC(=O)OCc2ccccc2)C[C@H]2c3cccc4c3c(cn4C)CC21,METERGOLINE,0.90547,1.0508,0.978135
+CN(C)C(=N)NC(=N)N.Cl,METFORMIN HYDROCHLORIDE,0.94913,1.1649,1.057015
+CC(=O)OC(C)C[N+](C)(C)C.[Cl-],METHACHOLINE CHLORIDE,1.102,1.3188,1.2104
+C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.Cl,METHACYCLINE HYDROCHLORIDE,0.16693,0.17793,0.17243
+CN(C)CCN(Cc1cccs1)c1ccccn1.Cl,METHAPYRILENE HYDROCHLORIDE,1.1439,0.93017,1.037035
+C1N2CN3CN1CN(C2)C3,METHENAMINE,0.85499,1.0842,0.969595
+COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12.[Na+],METHICILLIN SODIUM,1.0846,1.1696,1.1271
+Cn1cc[nH]c1=S,METHIMAZOLE,0.81941,1.013,0.916205
+CSCC[C@H](N)C(=O)O,METHIONINE (L),0.87317,0.85255,0.86286
+COc1ccccc1OCC(O)COC(N)=O,METHOCARBAMOL,0.90083,1.0574,0.979115
+COC(C)(C)CCC[C@H](C)C/C=C/C(C)=C/C(=O)OC(C)C,METHOPRENE (S),1.0751,1.0736,1.07435
+CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1.O,METHOTREXATE HYDRATE,0.98021,1.1498,1.065005
+COc1ccc(OC)c(C(O)C(C)N)c1.Cl,METHOXAMINE HYDROCHLORIDE,1.1496,1.4292,1.2894
+COc1c2occc2cc2ccc(=O)oc12,METHOXSALEN,0.96163,0.89892,0.930275
+COc1cc(C)c2c(=O)c(-c3ccccc3)coc2c1,METHOXYVONE,0.99636,1.1503,1.07333
+C[N+]1(C)C2CC(OC(=O)[C@@H](CO)c3ccccc3)CC1C1OC12.[Br-],METHSCOPOLAMINE BROMIDE,1.1363,1.2625,1.1994
+CN1C(=O)CC(C)(c2ccccc2)C1=O,METHSUXIMIDE,0.87095,1.0528,0.961875
+CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,METHYCLOTHIAZIDE,0.88779,1.0405,0.964145
+C=C1[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1C[C@H](O)C(C)(C)[C@H](CC(=O)OC)[C@]12C,METHYL 3-DEOXY-3beta-HYDROXYANGOLENSATE,1.106,0.96032,1.03316
+C=C1C2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1CC(=O)C(C)(C)[C@H](C(O)C(=O)OC)[C@@]21C,METHYL 6-HYDROXYANGOLENSATE,1.0682,1.1913,1.12975
+COC(=O)CCC(C)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O,METHYL CHOLATE,0.91113,0.83966,0.875395
+COC(=O)CCC(C)C1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C,METHYL DEOXYCHOLATE,0.91428,0.92327,0.918775
+COC(=O)c1cc(OC)c(OC)c(OC)c1,METHYL EUDESMATE,0.8861,1.0014,0.94375
+COC(=O)c1c(C)cc(O)cc1O,METHYL ORSELLINATE,0.90842,0.91016,0.90929
+COC(=O)c1ccc(O)cc1,METHYL PARABEN,1.0749,1.2215,1.1482
+COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1,METHYL PARATHIONE,1.1004,0.94884,1.02462
+COC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1,METHYL TRIMETHOXYCINNAMATE,0.97578,1.039,1.00739
+COC(=O)CCc1ccc(OC)cc1O,METHYL-2-HYDROXY-PHENYLPROPRIONATE,1.0482,1.0184,1.0333
+C[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.O=[N+]([O-])[O-],METHYLATROPINE NITRATE,1.0149,0.98482,0.99986
+Cc1cc(C(C)(C)CC(C)(C)C)ccc1OCCOCC[N+](C)(C)Cc1ccccc1.[Cl-],METHYLBENZETHONIUM CHLORIDE,0.14411,0.16011,0.15211
+CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.O.[Cl-],METHYLENE BLUE,1.0668,1.2839,1.17535
+COC(=O)C(c1ccccc1)C1CCCCN1.Cl,METHYLPHENIDATE HYDROCHLORIDE,1.2355,1.3439,1.2897
+C[C@H]1CC2C3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)C2[C@@]2(C)C=CC(=O)C=C12,METHYLPREDNISOLONE,1.0371,0.96765,1.002375
+C[C@H]1CC2C3CC[C@](O)(C(=O)COC(=O)CCC(=O)[O-])[C@@]3(C)C[C@H](O)C2[C@@]2(C)C=CC(=O)C=C12.[Na+],METHYLPREDNISOLONE SODIUM SUCCINATE,1.0475,0.86885,0.958175
+COc1cc(OC)c(C(C)=O)c(O)c1C,METHYLXANTHOXYLIN,1.2553,1.2191,1.2372
+CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O,METHYSERGIDE MALEATE,1.2284,1.2313,1.22985
+Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2,METICRANE,0.97615,1.1044,1.040275
+CS(=O)(=O)O.CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2,METITEPINE MESYLATE,0.12509,0.15189,0.13849
+CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC.Cl,METOCLOPRAMIDE HYDROCHLORIDE,0.98772,0.9532,0.97046
+Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,METOLAZONE,0.89844,1.353,1.12572
+COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)C(O)C(O)C(=O)O,METOPROLOL TARTRATE,1.0636,1.0375,1.05055
+CC(C)(C(=O)c1cccnc1)c1cccnc1,METYRAPONE,0.86468,0.9808,0.92274
+CC1(O)CCOC(=O)C1,MEVALONIC ACID LACTONE,1.106,1.2456,1.1758
+CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)C(CCC3C[C@@H](O)CC(=O)O3)[C@H]21,MEVASTATIN,1.008,1.0312,1.0196
+COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1,MEXENEONE,1.117,1.0489,1.08295
+COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O,MEXICANOLIDE,1.1421,1.1672,1.15465
+Cc1cccc(C)c1OCC(C)N.Cl,MEXILETINE HYDROCHLORIDE,1.0827,1.1233,1.103
+CN1CCN2c3ccccc3Cc3ccccc3C2C1.Cl,MIANSERIN HYDROCHLORIDE,0.98876,1.1526,1.07068
+Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O,MICONAZOLE NITRATE,1.0848,1.1707,1.12775
+COc1ccc(OC)c(C(O)CNC(=O)CN)c1.Cl,MIDODRINE HYDROCHLORIDE,1.1486,0.85122,0.99991
+CC#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C,MIFEPRISTONE,0.91413,0.93549,0.92481
+OCCN1C[C@@H](O)[C@@H](O)C(O)C1CO,MIGLITOL,0.90876,0.9788,0.94378
+CCN(CC)C(=O)C1(c2ccccc2)CC1CN.Cl,MILNACIPRAN HYDROCHLORIDE,0.88089,1.0579,0.969395
+Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1,MILRINONE,0.99573,1.1072,1.051465
+CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C,MILTEFOSINE [5mM],0.8706,0.91147,0.891035
+NC(Cn1ccc(=O)c(O)c1)C(=O)O,MIMOSINE,1.1137,1.2862,1.19995
+Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1.Cl.Cl,MINAPRINE HYDROCHLORIDE,1.0857,1.217,1.15135
+CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O.Cl,MINOCYCLINE HYDROCHLORIDE,0.19831,0.21672,0.207515
+Nc1cc(N2CCCCC2)nc(N)[n+]1[O-],MINOXIDIL,0.94743,1.1913,1.069365
+CN1CCN2c3ncccc3Cc3ccccc3C2C1,MIRTAZAPINE,0.84624,0.94268,0.89446
+CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1N[C@H]12,MITOMYCIN,0.15576,0.18583,0.170795
+Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,MITOTANE,0.83087,0.8874,0.859135
+Cl.Cl.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21,MITOXANTRONE HYDROCHLORIDE,1.9155,1.9973,1.9564
+COC(=O)C1=CO[C@@H](C)C2CN3CC[C@]4(C(=O)Nc5ccccc54)C3C[C@H]12,MITRAPHYLLINE,0.95553,1.0404,0.997965
+NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O,MIZORIBINE,0.92189,0.93103,0.92646
+NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,MODAFINIL,1.1849,1.0547,1.1198
+Cc1nccnc1N1CCCCC1.O=S(=O)(O)O,MODALINE SULFATE,1.03,0.97657,1.003285
+CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O.Cl,MOEXIPRIL HYDROCHLORIDE,1.1281,0.98006,1.05408
+CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC,MOGUISTEINE,1.1681,1.33,1.24905
+CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2.Cl,MOLINDONE HYDROCHLORIDE,0.94619,0.92369,0.93494
+CCOC(=O)[N-]c1c[n+](N2CCOCC2)no1,MOLSIDOMINE,0.90914,0.88068,0.89491
+C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl,MOMETASONE FUROATE,1.1521,1.174,1.16305
+CC[C@@]1(C2O[C@@H](C3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CCC3(C[C@H](O)[C@@H](C)[C@@H]([C@H](C)[C@@H](OC)[C@H](C)C(=O)[O-])O3)O2)O1.[Na+],MONENSIN SODIUM,1.0248,1.0053,1.01505
+Oc1ccc(OCc2ccccc2)cc1,MONOBENZONE,1.0306,1.1277,1.07915
+CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+],MONTELUKAST SODIUM,1.6151,1.0608,1.33795
+Cc1ccsc1/C=C/C1=NCCCN1C.O=C(O)CC(O)(CC(=O)O)C(=O)O,MORANTEL CITRATE,0.89131,0.96578,0.928545
+O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12,MORIN,0.91573,1.0686,0.992165
+Cl.N=C(N)NC(=N)N1CCOCC1,MOROXYDINE HYDROCHLORIDE,1.2013,1.0578,1.12955
+CO[C@@]1(NC(=O)C(C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21.[Na+].[Na+],MOXALACTAM DISODIUM,1.1154,1.1137,1.11455
+CO/N=C1/C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C,MOXIDECTIN,0.93646,1.0908,1.01363
+COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl,MOXIFLOXACIN HYDROCHLORIDE,0.141,0.15636,0.14868
+CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C.Cl,MOXISYLYTE HYDROCHLORIDE,0.84526,0.96949,0.907375
+O=C(O)C(O)C(O)C(O)C(O)C(=O)O,MUCIC ACID,0.88143,0.94292,0.912175
+COc1ccc2c(c1)O[C@@H]1COc3cc(OC)c(OC)cc3[C@@H]1C2=O,MUNDOSERONE,1.0919,0.79776,0.94483
+COc1c(-c2coc3cc4c(cc3c2=O)CC(O)C(C)(C)O4)ccc2c1C=CC(C)(C)O2,MUNDULONE,0.89239,0.99966,0.946025
+C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,MUPIROCIN,1.0552,0.8825,0.96885
+COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2,MYCOPHENOLATE MOFETIL,0.96415,0.8736,0.918875
+COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,MYCOPHENOLIC ACID,0.88064,0.94391,0.912275
+O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,MYRICETIN,0.8319,1.1012,0.96655
+C[C@@H]([C@H](O)c1ccccc1)N(C)C,"N-METHYL (-)EPHEDRINE [1R,2S]",0.93459,0.91067,0.92263
+CNc1ccccc1C(=O)O,N-METHYLANTHRANILIC ACID,1.0382,1.135,1.0866
+CNCc1ccccc1.Cl,N-METHYLBENZYLAMINE HYDROCHLORIDE,1.0201,1.1699,1.095
+COc1ccc2cc(CCC(C)=O)ccc2c1,NABUMETONE,0.9232,0.96959,0.946395
+NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,NADIDE,1.0848,0.9532,1.019
+CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,NADIFLOXACIN,0.13906,0.1676,0.15333
+CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2,NADOLOL,1.0178,0.82564,0.92172
+CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])C(C)(C)S[C@H]12.[Na+],NAFCILLIN SODIUM,0.37783,0.45727,0.41755
+CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1.O=C(O)C(=O)O,NAFRONYL OXALATE,0.95974,1.0506,1.00517
+CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12.Cl,NAFTIFINE HYDROCHLORIDE,0.96985,0.86888,0.919365
+COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,NAFTOPIDIL,0.7231,1.0078,0.86545
+COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,NALED,1.3402,1.1743,1.25725
+CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,NALIDIXIC ACID,0.8612,0.8774,0.8693
+C=CCN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl,NALOXONE HYDROCHLORIDE,1.0729,1.0873,1.0801
+Cl.O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5,NALTREXONE HYDROCHLORIDE,0.91137,1.0146,0.962985
+CC1CCCC(C)N1,NANOFIN,1.0304,1.0451,1.03775
+Cl.c1ccc2c(CC3=NCCN3)cccc2c1,NAPHAZOLINE HYDROCHLORIDE,0.92892,0.9532,0.94106
+COc1ccc2cc([C@H](C)C(=O)O)ccc2c1,NAPROXEN,1.0354,0.99615,1.015775
+O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,NARINGENIN,1.06,0.91281,0.986405
+C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)cc2)CC3=O)[C@H](O)[C@H](O)[C@H]1O,NARINGIN,1.1009,0.97057,1.035735
+CC1C/C=C/C=C/C=C/C=C/C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC2OC(O)(CC(O)CC3OC3/C=C/C(=O)O1)CC(O)C2C(=O)O,NATAMYCIN,0.99737,1.1206,1.058985
+CC(C)[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,NATEGLINIDE,1.4153,1.1624,1.28885
+Cl.OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1,NEBIVOLOL HYDROCHLORIDE,0.79222,0.90483,0.848525
+CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1,NEFAZODONE HYDROCHLORIDE,0.93194,0.96343,0.947685
+Cc1cccc(C)c1NC(=O)CN1CCCC1=O,NEFIRACETAM,1.2753,1.0666,1.17095
+CN1CCOC(c2ccccc2)c2ccccc2C1,NEFOPAM,0.88869,0.84725,0.86797
+NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)OC(O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3OC3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O,NEOMYCIN TRISULFATE,1.051,0.99225,1.021625
+CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-],NEOSTIGMINE BROMIDE,0.96615,1.075,1.020575
+CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.COS(=O)(=O)[O-],NEOSTIGMINE METHYLSULFATE,0.96389,0.74863,0.85626
+NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N,NEPAFENAC,0.87001,0.95419,0.9121
+CC(C)=CCC/C(C)=C/CO,NEROL,0.87903,0.85992,0.869475
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+CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC,OMEGA-3-ACID ESTERS (EPA shown),1.1409,0.97749,1.059195
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+Cl.NCCCC(N)C(=O)O,ORNITHINE HYDROCHLORIDE,0.69035,0.97456,0.832455
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+CNCC(O)c1ccc(O)cc1,OXEDRINE,1.1651,1.3885,1.2768
+CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,OXELAIDIN CITRATE,0.92967,1.0572,0.993435
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+CCCOc1ccc2nc(NC(=O)OC)[nH]c2c1,OXIBENDAZOLE,1.2963,1.1384,1.21735
+Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O,OXICONAZOLE NITRATE,0.75451,1.0901,0.922305
+Cl.NCCc1cc(O)c(O)cc1O,OXIDOPAMINE HYDROCHLORIDE,0.96824,0.96569,0.966965
+N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,OXIGLUTATIONE,0.93537,0.9002,0.917785
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+NC(=O)CN1CC(O)CC1=O,OXIRACETAM,0.95994,0.88326,0.9216
+CCN(CC)CCc1nc(-c2ccccc2)no1.O=C(O)CC(O)(CC(=O)O)C(=O)O,OXOLAMINE CITRATE,0.96278,1.335,1.14889
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+CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl,OXYBUTYNIN CHLORIDE,1.2256,1.212,1.2188
+O=C(Nc1cc(Cl)cc(Cl)c1O)c1c(O)c(Cl)cc(Cl)c1Cl,OXYCLOZANIDE,0.64265,0.71995,0.6813
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+CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.[Br-],OXYPHENONIUM BROMIDE,1.2125,1.3241,1.2683
+O=S(=O)(O)O.Oc1cccc2cccnc12,OXYQUINOLINE HEMISULFATE,0.16874,0.19173,0.180235
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+O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1,OZAGREL HYDROCHLORIDE,1.1064,1.2133,1.15985
+COc1ccc(C(=O)O)cc1,p-ANISIC ACID,0.98202,1.1958,1.08891
+COc1cc2c(cc1-c1cc3cc4ccoc4cc3oc1=O)OCO2,PACHYRRHIZIN,0.83716,0.86419,0.850675
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+CCCCCCCCCCCCCCCC(=O)NCCO,PALMIDROL [5mM],0.9489,1.0413,0.9951
+Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O,PAMABROM,1.0915,1.0658,1.07865
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+CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-].[Na+],PANTOTHENIC ACID(d) Na salt,0.95018,0.90747,0.928825
+COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl,PAPAVERINE HYDROCHLORIDE,1.1418,0.97546,1.05863
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+CCC1(C)OC(=O)N(C)C1=O,PARAMETHADIONE,1.1156,0.87467,0.995135
+C#CCN(C)Cc1ccccc1.Cl,PARGYLINE HYDROCHLORIDE,1.1509,1.2043,1.1776
+NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)OC(O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O.O=S(=O)(O)O,PAROMOMYCIN SULFATE,0.13947,0.16566,0.152565
+Cl.Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1,PAROXETINE HYDROCHLORIDE,1.3524,1.0892,1.2208
+CCC(=O)c1ccc(O)cc1,PAROXYPROPIONE,0.80799,1.122,0.964995
+C=C1C(=O)O[C@@H]2C3O[C@]3(C)CC/C=C(\C)CC[C@@H]12,PARTHENOLIDE,0.78408,0.96283,0.873455
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+CS(=O)(=O)O.C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,PAZUFLOXACIN MESYLATE,0.13751,0.16536,0.151435
+COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,PECTOLINARIN,1.0803,1.0475,1.0639
+CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21.CS(=O)(=O)O,PEFLOXACIN MESYLATE,0.12296,0.15963,0.141295
+CCCCCCCCC(=O)O,PELARGONIC ACID,1.1938,0.89842,1.04611
+CC(=O)CC1CCCCN1.Cl,PELLETIERINE HYDROCHLORIDE,1.0303,0.94734,0.98882
+Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH]c2[nH]1.[Na+].[Na+],PEMETREXED,1.0893,0.94007,1.014685
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+CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1.O=S(=O)(O)O,PENBUTOLOL SULFATE,0.96635,0.96701,0.96668
+OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,PENFLURIDOL,1.0142,1.1632,1.0887
+CC(C)(S)[C@H](N)C(=O)O.NCCO,PENICILLAMINE ETHANOLAMINE SALT,1.2156,1.4369,1.32625
+CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[K+],PENICILLIN G POTASSIUM,0.38722,0.50725,0.447235
+CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[K+],PENICILLIN V POTASSIUM,0.31729,0.17065,0.24397
+Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,PENTACHLOROPHENOL,0.81702,0.76027,0.788645
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+O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,PENTETIC ACID,0.86439,0.89231,0.87835
+C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1.O=C([O-])C(O)C(O)C(=O)O.O=C([O-])C(O)C(O)C(=O)O,PENTOLINIUM TARTRATE,1.3096,1.0391,1.17435
+CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,PENTOXIFYLLINE,1.1058,1.1685,1.13715
+C1CCc2nnnn2CC1,PENTYLENETETRAZOL,0.97072,0.92391,0.947315
+CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)CC21.CS(=O)(=O)O,PERGOLIDE MESYLATE,1.3744,1.2139,1.29415
+C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1.O=C(O)/C=C\C(=O)O,PERHEXILINE MALEATE,0.23786,0.25448,0.24617
+C=C(C)[C@H]1CC=C(C(=O)O)CC1,PERILLIC ACID (-),1.1277,0.91618,1.02194
+C=C(C)C1CC=C(CO)CC1,PERILLYL ALCOHOL,1.056,1.1103,1.08315
+CC(C)(C)N.CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC,PERINDOPRIL ERBUMINE,1.0067,0.96234,0.98452
+CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O,PERINDOPRILAT,1.2071,0.92165,1.064375
+CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1,PERMETHRIN,0.80744,0.98177,0.894605
+OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,PERPHENAZINE,0.72547,0.88248,0.803975
+OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO,PERSEITOL,1.1037,0.86666,0.98518
+CO[C@@H]1[C@@H](O)[C@H](C)O[C@H](O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@@H]3C2)[C@H]1O,PERUVOSIDE,1.0888,1.3172,1.203
+CC(C)=CCc1c(O)cc2oc(C)cc(=O)c2c1O,PEUCENIN,0.78899,0.87476,0.831875
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+CCOc1ccc(NC(C)=O)cc1,PHENACETIN,1.0147,1.1041,1.0594
+Cl.NCC(=O)c1ccccc1,PHENACYLAMINE HYDROCHLORIDE,0.9519,1.1227,1.0373
+Cl.Nc1ccc(/N=N/c2ccccc2)c(N)n1,PHENAZOPYRIDINE HYDROCHLORIDE,0.9491,0.96648,0.95779
+NNCCc1ccccc1.O=S(=O)(O)O,PHENELZINE SULFATE,0.14751,0.29912,0.223315
+Cl.NCCc1ccccc1,PHENETHYLAMINE HYDROCHLORIDE,1.1642,0.99255,1.078375
+Cl.NC(N)=N/C(N)=N/CCc1ccccc1,PHENFORMIN HYDROCHLORIDE,0.88023,0.85547,0.86785
+Cl.N=C(N)NC(=N)NCCc1ccccc1,PHENFORMIN HYDROCHLORIDE,0.99748,0.87116,0.93432
+O=C1c2ccccc2C(=O)C1c1ccccc1,PHENINDIONE,1.1992,1.0215,1.11035
+CN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)/C=C\C(=O)O,PHENIRAMINE MALEATE,0.98041,0.97975,0.98008
+CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,PHENOBARBITAL,1.1672,0.99656,1.08188
+O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,PHENOLPHTHALEIN,1.2107,1.0032,1.10695
+O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,PHENOLSULFONPHTHALEIN,1.0134,1.0021,1.00775
+c1ccc2c(c1)Nc1ccccc1S2,PHENOTHIAZINE,0.93836,0.95339,0.945875
+CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C,PHENOTHRIN,0.98854,1.0184,1.00347
+CC(COc1ccccc1)N(CCCl)Cc1ccccc1.Cl,PHENOXYBENZAMINE HYDROCHLORIDE,0.95049,0.90361,0.92705
+CN1C(=O)CC(c2ccccc2)C1=O,PHENSUCCIMIDE,0.90129,0.90057,0.90093
+Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1.Cl,PHENTOLAMINE HYDROCHLORIDE,0.9419,0.9947,0.9683
+Nc1ccc(C(=O)Oc2ccccc2)c(O)c1,PHENYL AMINOSALICYLATE,0.93905,1.1315,1.035275
+Cl.N[C@@H](Cc1ccccc1)C(=O)O,PHENYLALANINE (L) HYDROCHLORIDE,0.91159,0.86494,0.888265
+CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,PHENYLBUTAZONE,1.0667,0.97741,1.022055
+OCCc1ccccc1,PHENYLETHYL ALCOHOL,0.90223,0.90005,0.90114
+CC(=O)O[Hg]c1ccccc1,PHENYLMERCURIC ACETATE,0.17521,0.17288,0.174045
+O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)N1.[Na+],PHENYTOIN SODIUM,0.99468,1.0481,1.02139
+CC(=O)c1c(O)cc(O)cc1O,PHLORACETOPHENONE,0.92318,0.9135,0.91834
+O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O,PHLORETIN,1.2864,1.0358,1.1611
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+COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O,PHYSCION,1.1533,1.0717,1.1125
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+CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=C(O)c1ccccc1O,PHYSOSTIGMINE SALICYLATE,0.86915,0.91025,0.8897
+CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=S(=O)(O)O,PHYSOSTIGMINE SULFATE,1.2061,1.1271,1.1666
+C/C(=C\CO)CC[C@H](C)CCC[C@H](C)CCCC(C)C,PHYTOL,1.0876,0.88839,0.987995
+CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O,PHYTONADIONE [5mM],1.1931,1.2309,1.212
+OC[C@H]1O[C@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,PICEID,1.1331,1.2445,1.1888
+NCc1cccnc1,PICOLAMINE,0.90667,0.91136,0.909015
+OCc1ccccn1,PICONOL,0.94979,1.051,1.000395
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+CC(C)(O)[C@H]1[C@@H]2C(=O)O[C@H]1[C@H]1OC(=O)[C@@]34O[C@@H]3C[C@]2(O)[C@@]14C,PICROTIN,1.1015,1.0454,1.07345
+C=C(C)[C@H]1[C@@H]2C(=O)O[C@H]1[C@H]1OC(=O)[C@@]34O[C@@H]3C[C@]2(O)[C@@]14C,PICROTOXININ,1.06,1.275,1.1675
+O=C1CC[C@@H](C(=O)O)N1,PIDOLIC ACID,1.068,0.91898,0.99349
+O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1,PIDOTIMOD,0.90391,0.9697,0.936805
+CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.O=[N+]([O-])O,PILOCARPINE NITRATE,0.93379,1.0317,0.982745
+Cl.N=C(N)NN,PIMAGEDINE HYDROCHLORIDE,1.0194,0.97128,0.99534
+CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1.O=C(O)/C=C\C(=O)O,PIMETHIXENE MALEATE,0.91474,0.66394,0.78934
+COc1ccc(-c2nc3cc(C4=NNC(=O)CC4C)ccc3[nH]2)cc1,PIMOBENDAN,1.126,0.97377,1.049885
+O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,PIMOZIDE,0.28035,0.31712,0.298735
+COc1c(OC)c2occc2c2oc(=O)ccc12,PIMPINELLIN,1.2127,1.2301,1.2214
+CC(N/C(=N/C#N)Nc1ccncc1)C(C)(C)C,PINACIDIL,1.0006,1.0991,1.04985
+CC(C)NCC(O)COc1cccc2[nH]ccc12,PINDOLOL,1.0573,1.0536,1.05545
+CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.Cl,PIOGLITAZONE HYDROCHLORIDE,0.88928,1.0459,0.96759
+NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1,PIPAMPERONE,1.0598,0.88875,0.974275
+CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,PIPEMIDIC ACID,1.041,0.86486,0.95293
+CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-],PIPENZOLATE BROMIDE,0.95947,0.93042,0.944945
+CCN1CCN(C(=O)NC(C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)[O-])C(C)(C)S[C@H]23)c2ccccc2)C(=O)C1=O.[Na+],PIPERACILLIN SODIUM,0.13986,0.15893,0.149395
+C1CNCCN1,PIPERAZINE,0.89622,0.95789,0.927055
+O=C(O)/C=C/C=C/c1ccc2c(c1)OCO2,PIPERIC ACID,1.0846,1.1355,1.11005
+CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1.Cl,PIPERIDOLATE HYDROCHLORIDE,1.2091,1.3503,1.2797
+O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,PIPERINE,1.113,0.94887,1.030935
+CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2,PIPERONYL BUTOXIDE,1.0404,1.0265,1.03345
+O=C(O)c1ccc2c(c1)OCO2,PIPERONYLIC ACID,0.99005,1.2363,1.113175
+COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC,PIPLARTINE,0.94509,0.9508,0.947945
+O=C(CCBr)N1CCN(C(=O)CCBr)CC1,PIPOBROMAN,1.0956,1.286,1.1908
+NC(=O)CN1CCCC1=O,PIRACETAM,1.3065,1.2944,1.30045
+Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1,PIRENPERONE,0.83592,1.0581,0.94701
+CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1.Cl.Cl,PIRENZEPINE HYDROCHLORIDE,1.1644,1.1177,1.14105
+Cc1ccc(=O)n(-c2ccccc2)c1,PIRFENIDONE,0.74191,0.82409,0.783
+c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1,PIRIBEDIL HYDROCHLORIDE,0.89242,0.88552,0.88897
+CC(N)O.Cc1cc(CC(C)CC(C)(C)C)n(O)c(=O)c1,PIROCTONE OLAMINE,0.13999,0.1647,0.152345
+CCn1cc(C(=O)O)c(=O)c2cnc(N3CCCC3)nc21,PIROMIDIC ACID,1.0103,0.98392,0.99711
+CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,PIROXICAM,1.2612,1.1106,1.1859
+O=C(O)[C@H](O)[C@@](O)(Cc1ccc(O)cc1)C(=O)O,PISCIDIC ACID,1.0105,0.96583,0.988165
+CN1CCC(=C2c3ccccc3CCc3sccc32)CC1.O=C(O)CC(O)C(=O)O,PIZOTYLINE MALATE,1.035,0.91574,0.97537
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+COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC,PODOFILOX,0.89267,0.90914,0.900905
+CC(C)c1c(O)c(-c2cc3c(c(C(C)C)c2O)CCC2C(C)(C)CCC[C@]32C)cc2c1CCC1C(C)(C)CCC[C@]21C,PODOTOTARIN,1.0421,0.94111,0.991605
+CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC1=O)C(C)O.O=S(=O)(O)O,POLYMYXIN B SULFATE,0.82595,0.15045,0.4882
+CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2,POMIFERIN,0.99227,1.0709,1.031585
+CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O,POSACONAZOLE,0.92524,0.93664,0.93094
+Nc1ccc(C(=O)[O-])cc1.[K+],POTASSIUM p-AMINOBENZOATE,1.2013,1.1952,1.19825
+C[n+]1ccccc1C=NO.[Cl-],PRALIDOXIME CHLORIDE,1.2653,1.0891,1.1772
+CS(=O)(=O)[O-].C[n+]1ccccc1/C=N/O,PRALIDOXIME MESYLATE,0.96975,0.95808,0.963915
+CCCN[C@H]1CCc2nc(N)sc2C1.Cl.Cl,PRAMIPEXOLE DIHYDROCHLORIDE,0.91168,1.0521,0.98189
+CCCCOc1ccc(OCCCN2CCOCC2)cc1.Cl,PRAMOXINE HYDROCHLORIDE,0.94245,1.0188,0.980625
+CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2,PRANOPROFEN,1.0622,0.94463,1.003415
+C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O,PRASTERONE,0.96193,1.224,1.092965
+CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C4CCC(=O)[C@@]4(C)CCC32)C1,PRASTERONE ACETATE,1.0553,1.1627,1.109
+CC(=O)Oc1cc2c(s1)CCN([C@H](C(=O)C1CC1)c1ccccc1F)C2,PRASUGREL,1.4465,1.2289,1.3377
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+Cl.N=C(N)n1cccn1,PRAXADINE HYDROCHLORIDE,0.11894,0.13417,0.126555
+O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,PRAZIQUANTEL,1.1213,0.97663,1.048965
+C[C@]12C[C@H](O)C3C(CCC4=CC(=O)C=C[C@@]43C)C1CC[C@]2(O)C(=O)CO,PREDNISOLONE,1.0625,0.94148,1.00199
+CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3[C@@H](O)C[C@@]21C,PREDNISOLONE ACETATE,1.0514,1.0141,1.03275
+C[C@]12C[C@H](O)C3C(CCC4=CC(=O)C=C[C@@]43C)C1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O,PREDNISOLONE HEMISUCCINATE,0.67637,0.42646,0.551415
+C[C@]12C[C@H](O)C3C(CCC4=CC(=O)C=C[C@@]43C)C1CC[C@]2(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+],PREDNISOLONE SODIUM PHOSPHATE,0.98231,1.006,0.994155
+C[C@]12CC(=O)C3C(CCC4=CC(=O)C=C[C@@]43C)C1CC[C@]2(O)C(=O)CO,PREDNISONE,1.0249,1.0325,1.0287
+CC(C)C[C@H](CN)CC(=O)O,PREGABALIN,1.1857,0.89579,1.040745
+CC(=O)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C,PREGNENOLONE,1.0179,0.96812,0.99301
+CC(=O)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)C3CC[C@@]21C,PREGNENOLONE SUCCINATE,1.018,1.4694,1.2437
+CC(C)=CCOc1cc2oc(=O)ccc2cc1O,PRENYLETIN,0.86548,1.0438,0.95464
+CS(=O)(=O)O.OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1,PRIDINOL METHANESULFONATE,0.88125,0.83651,0.85888
+CCCNC(C)C(=O)Nc1ccccc1C.Cl,PRILOCAINE HYDROCHLORIDE,0.95477,0.96212,0.958445
+COc1cc(NC(C)CCCN)c2ncccc2c1.O=P(O)(O)O.O=P(O)(O)O,PRIMAQUINE PHOSPHATE,0.9905,1.1336,1.06205
+CCC1(c2ccccc2)C(=O)NCNC1=O,PRIMIDONE,1.2643,1.2031,1.2337
+CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1.Cl,PROADIFEN HYDROCHLORIDE,0.70612,0.68889,0.697505
+CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1,PROBENECID,0.97867,1.036,1.007335
+CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,PROBUCOL,1.1895,1.5931,1.3913
+CCN(CC)CCNC(=O)c1ccc(N)cc1.Cl,PROCAINAMIDE HYDROCHLORIDE,1.3001,1.1391,1.2196
+CCN(CC)CCOC(=O)c1ccc(N)cc1.Cl,PROCAINE HYDROCHLORIDE,0.99015,1.1067,1.048425
+CNNCc1ccc(C(=O)NC(C)C)cc1,PROCARBAZINE HYDROCHLORIDE,1.0852,1.162,1.1236
+CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=S(=O)(O)CCS(=O)(=O)O,PROCHLORPERAZINE EDISYLATE,0.66868,0.68376,0.67622
+O=C(O)CCc1nc2ccccc2[nH]1,PROCODAZOLE,1.2013,1.2724,1.23685
+Cl.OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1,PROCYCLIDINE HYDROCHLORIDE,0.95919,0.92821,0.9437
+Nc1ccc2cc3ccc(N)cc3nc2c1.O=S(=O)(O)O,PROFLAVINE HEMISULFATE,0.62844,0.61807,0.623255
+CC(=O)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,PROGESTERONE,1.0034,1.1516,1.0775
+CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1,PROGLUMIDE,1.1792,1.1817,1.18045
+CN(C)CCCN1c2ccccc2Sc2ccccc21.Cl,PROMAZINE HYDROCHLORIDE,0.91118,1.0098,0.96049
+CC(CN1c2ccccc2Sc2ccccc21)N(C)C.Cl,PROMETHAZINE HYDROCHLORIDE,0.93275,1.0582,0.995475
+CC(C)NCC(O)c1ccc2ccccc2c1.Cl,PRONETALOL HYDROCHLORIDE,0.96661,1.04,1.003305
+CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1.Cl,PROPAFENONE HYDROCHLORIDE,0.67108,1.0978,0.88444
+CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C.[Br-],PROPANTHELINE BROMIDE,0.8591,1.0765,0.9678
+CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N.Cl,PROPARACAINE HYDROCHLORIDE,1.1489,1.0507,1.0998
+C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1,PROPARGITE,1.2988,1.2299,1.26435
+O=C1CCO1,PROPIOLACTONE,1.0236,1.2019,1.11275
+CC(C)c1cccc(C(C)C)c1O,PROPOFOL,1.1556,1.1141,1.13485
+CNC(=O)Oc1ccccc1OC(C)C,PROPOXUR,1.1301,1.0232,1.07665
+CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC.Cl,PROPOXYCAINE HYDROCHLORIDE,0.9288,1.2304,1.0796
+CC(C)NCC(O)COc1cccc2ccccc12.Cl,PROPRANOLOL HYDROCHLORIDE (+/-),0.63714,0.703,0.67007
+CCCc1cc(=O)[nH]c(=S)[nH]1,PROPYLTHIOURACIL,0.80506,1.1825,0.99378
+C[C@@H]1O[C@@H](O[C@@H]2C=C3CCC4C(CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)C(O)C(O)[C@H]1O,PROSCILLARIDIN A,0.96327,0.96666,0.964965
+CCCc1cc(C(N)=S)ccn1,PROTIONAMIDE,0.9706,0.93361,0.952105
+NC(=O)C1CCCN1C(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1,PROTIRELIN,1.0961,1.1934,1.14475
+C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C,PROTOPORPHYRIN IX,0.98998,1.1115,1.05074
+CNCCCC1c2ccccc2C=Cc2ccccc21.Cl,PROTRYPTYLINE HYDROCHLORIDE,1.0491,1.088,1.06855
+CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,PROXYPHYLLINE,0.99601,0.91898,0.957495
+Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1,PRULIFLOXACIN,0.13811,0.14952,0.143815
+CN[C@@H](C)[C@@H](O)c1ccccc1.Cl,PSEUDOEPHEDRINE HYDROCHLORIDE,1.31,1.3202,1.3151
+CC1=CCc2c(cc3oc(C)cc(=O)c3c2O)OC1,PTAEROXYLIN,0.95656,0.98675,0.971655
+COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1,PTEROSTILBENE,0.53966,0.52674,0.5332
+O=c1c(-c2ccc(O)cc2)coc2c(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,PUERARIN,1.0407,1.0394,1.04005
+COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)OC(n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1.Cl.Cl,PUROMYCIN DIHYDROCHLORIDE,0.40697,0.41614,0.411555
+O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21,PURPURIN,1.0596,1.065,1.0623
+O=c1c(O)cccc2cc(O)c(O)c(O)c12,PURPUROGALLIN,1.0125,1.0041,1.0083
+Cl.Cl.NCCCCN,PUTRESCINE DIHYDROCHLORIDE,1.1617,0.90184,1.03177
+CN1CCCN=C1/C=C/c1cccs1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O,PYRANTEL PAMOATE,0.78992,0.98681,0.888365
+NC(=O)c1cnccn1,PYRAZINAMIDE,0.98301,1.2047,1.093855
+C=C/C=C\CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O,PYRETHRINS,1.2906,1.2792,1.2849
+CN(C)C(=O)Oc1ccc[n+](C)c1.[Br-],PYRIDOSTIGMINE BROMIDE,1.0587,1.1126,1.08565
+Cc1ncc(CO)c(CO)c1O.Cl,PYRIDOXINE HYDROCHLORIDE,0.97325,0.74138,0.857315
+COc1ccc(CN(CCN(C)C)c2ccccn2)cc1.O=C(O)/C=C\C(=O)O,PYRILAMINE MALEATE,0.8887,0.96467,0.926685
+CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,PYRIMETHAMINE,0.23852,0.22286,0.23069
+CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1,PYRIPROXYFEN,1.0418,1.4036,1.2227
+[O-][n+]1ccccc1S[Zn]Sc1cccc[n+]1[O-],PYRITHIONE ZINC,0.13817,0.16284,0.150505
+CCC1(CC)C(=O)C=CNC1=O,PYRITHYLDIONE,0.79371,0.93902,0.866365
+Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,PYRITINOL,1.0388,1.1844,1.1116
+O=C(O)c1cccc(O)c1O,PYROCATECHUIC ACID,1.0321,0.87315,0.952625
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+Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.O=C([O-])c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O,PYRVINIUM PAMOATE,2.548,2.3715,2.45975
+COC1=CC(C)[C@@H]2C[C@H]3OC(=O)C[C@H]4C(C)=C(OC)C(=O)C([C@@]2(C)C1=O)[C@@]34C,QUASSIN,1.0216,0.96618,0.99389
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+O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,QUERCETIN,1.06,0.98416,1.02208
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+O=C(O)/C=C/C(=O)O.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1,QUETIAPINE FUMARATE,1.0784,1.0267,1.05255
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+CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O,QUINAPRIL,1.296,1.0176,1.1568
+C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O,QUINAPRILAT,1.1131,1.2583,1.1857
+C#C[C@]1(O)CCC2C3CCc4cc(OC5CCCC5)ccc4C3CC[C@@]21C,QUINESTROL,0.98631,1.1446,1.065455
+CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1,QUINETHAZONE,0.94021,1.1192,1.029705
+C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,QUINIDINE GLUCONATE,0.86426,1.0229,0.94358
+C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12,QUININE,1.0218,0.93025,0.976025
+C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)OCC)c1ccnc2ccc(OC)cc12,QUININE ETHYL CARBONATE,0.85337,1.0264,0.939885
+C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12.Cl,QUININE HDROCHLORIDE,1.0384,1.0225,1.03045
+Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1,QUINOXYFEN,1.0525,1.1576,1.10505
+O=C(O)/C=C\C(=O)O.c1ccc2nc(N3CCNCC3)ccc2c1,QUIPAZINE MALEATE,1.1009,1.0738,1.08735
+COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C.[Na+],RABEPRAZOLE SODIUM,1.2132,1.3267,1.26995
+CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1,RACECADOTRIL,0.85065,0.92138,0.886015
+CNC(C)C(O)c1ccccc1.Cl,RACEPHEDRINE HYDROCHLORIDE,1.0615,1.289,1.17525
+CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1.Cl,RACTOPAMINE HYDROCHLORIDE,0.95716,1.1475,1.05233
+O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O,RAFOXANIDE,1.4673,1.3515,1.4094
+Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,RALOXIFENE HYDROCHLORIDE,1.0951,0.91068,1.00289
+CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3,RAMELTEON,1.4103,1.4635,1.4369
+Cc1c(NC(C)C)c(=O)n(-c2ccccc2)n1C.Cl,RAMIFENAZONE,1.0369,1.3623,1.1996
+CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21,RAMIPRIL,0.83558,0.89491,0.865245
+CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.Cl,RANITIDINE HYDROCHLORIDE,1.0305,1.1317,1.0811
+COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1.Cl.Cl,RANOLAZINE DIHYDROCHLORIDE,1.1164,1.1681,1.14225
+O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1,REBAMIPIDE,0.7836,0.81647,0.800035
+CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,REPAGLINIDE,0.99349,0.97375,0.98362
+COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,RESERPINE,1.2957,1.0021,1.1489
+Oc1cccc(O)c1,RESORCINOL,0.88422,1.2054,1.04481
+CC(=O)Oc1cccc(O)c1,RESORCINOL MONOACETATE,0.9524,1.1187,1.03555
+Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,RESVERATROL,1.1241,1.2284,1.17625
+CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1,RETINOL,1.322,1.0164,1.1692
+CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,RETINYL ACETATE,0.96754,0.96296,0.96525
+CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,RETINYL PALMITATE,0.95387,1.025,0.989435
+C/C=C1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23,RETRORSINE,0.74103,1.0162,0.878615
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+COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1,RHAMNETIN,0.93797,0.93583,0.9369
+CNc1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)C1=O,RHETSININE,1.0922,0.93061,1.011405
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+C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,RHOIFOLIN,1.3133,1.224,1.26865
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+Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C,RIBOFLAVIN,1.0244,0.82783,0.926115
+Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)([O-])O)c2cc1C.[Na+],RIBOFLAVIN 5-PHOSPHATE SODIUM,0.87433,0.95963,0.91698
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+CC(N)C12CC3CC(CC(C3)C1)C2.Cl,RIMANTADINE HYDROCHLORIDE,0.85869,1.1592,1.008945
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+CCNC1(c2cccs2)CCCCC1=O.Cl,TILETAMINE HYDROCHLORIDE,1.0869,1.1757,1.1313
+CC[C@@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,TILMICOSIN,0.60305,0.74588,0.674465
+CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2,TILORONE,0.86924,1.2272,1.04822
+CC(C)(C)NC[C@@H](O)COc1nsnc1N1CCOCC1.O=C(O)/C=C\C(=O)O,TIMOLOL MALEATE,1.2628,0.98931,1.126055
+O=C(O)C1CSCN1,TIMONACIC,0.90018,0.92742,0.9138
+Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1,TIOCONAZOLE,0.83985,0.85045,0.84515
+Nc1nc(S)c2nc[nH]c2n1,TIOGUANINE,0.87276,0.94803,0.910395
+CC(S)C(=O)NCC(=O)O,TIOPRONIN,0.95537,1.0832,1.019285
+O=c1oc2cc(O)ccc2s1,TIOXOLONE,0.75677,1.0905,0.923635
+O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1,TIRATRICOL,1.1432,0.95211,1.047655
+Cl.Clc1ccc2nsnc2c1NC1=NCCN1,TIZANIDINE HYDROCHLORIDE,1.2068,1.382,1.2944
+NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O,TOBRAMYCIN,0.14559,0.14965,0.14762
+CCOC(=O)NNc1nncc2ccccc12.Cl,TODRALAZINE HYDROCHLORIDE,0.95957,0.89348,0.926525
+Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,TOLAZAMIDE,0.83565,1.1185,0.977075
+Cl.c1ccc(CC2=NCCN2)cc1,TOLAZOLINE HYDROCHLORIDE,1.2405,0.88574,1.06312
+CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,TOLBUTAMIDE,1.0319,0.87109,0.951495
+Cc1c(Cl)cccc1Nc1ccccc1C(=O)O,TOLFENAMIC ACID,0.88349,1.0004,0.941945
+Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1.[Na+],TOLMETIN SODIUM,1.1055,0.99217,1.048835
+Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1,TOLNAFTATE,1.2876,1.0236,1.1556
+Cc1cc2nc3ccc(N(C)C)cc3[s+]c2cc1N.[Cl-],TOLONIUM CHLORIDE,1.3419,1.7978,1.56985
+Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1.Cl,TOLPERISONE HYDROCHLORIDE,0.94372,0.88333,0.913525
+Cc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc(SC(F)(F)F)cc1,TOLTRAZURIL,1.204,1.2605,1.23225
+Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@@H](O)c3cc(Cl)ccc32)c(C)c1,TOLVAPTAN,1.0893,1.3264,1.20785
+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,TOMATIDINE HYDROCHLORIDE,0.99955,1.3006,1.150075
+CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1,TOPIRAMATE,1.1306,1.0581,1.09435
+CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.Cl,TOPOTECAN HYDROCHLORIDE,0.84834,1.0008,0.92457
+CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,TOREMIFENE CITRATE,0.94989,1.1525,1.051195
+Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1,TORSEMIDE,1.1418,1.0298,1.0858
+Cc1ccc(S(=O)(=O)O)cc1.NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1.O,TOSUFLOXACIN TOLUENESULFONATE HYDRATE,0.43199,0.52476,0.478375
+CC(C)c1c(O)ccc2c1CCC1[C@@](C)(C=O)CCC[C@]21C,TOTARALOLAL,0.91061,0.93161,0.92111
+CC(C)c1c(O)ccc2c1CCC1C(C)(C)CCC[C@]21C,TOTAROL,0.9274,1.0939,1.01065
+COC(=O)[C@@]1(C)CCC[C@]2(C)c3ccc(O)c(C(C)C)c3CCC12,"TOTAROL-19-CARBOXYLIC ACID, METHYL ESTER",0.83097,1.1191,0.975035
+CC(C)c1c(O)ccc2c1CCC1C(C)(C)C(=O)CC[C@]21C,TOTAROLONE,1.0005,0.95459,0.977545
+COc1cccc([C@]2(O)CCCC[C@H]2CN(C)C)c1.Cl,TRAMADOL HYDROCHLORIDE,1.0104,1.0518,1.0311
+NCCCS(=O)(=O)O,TRAMIPROSATE,0.94052,0.95969,0.950105
+CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)N1C2CCCCC2C[C@H]1C(=O)O,TRANDOLAPRIL,0.8343,0.90771,0.871005
+COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC,TRANILAST,1.2311,0.93384,1.08247
+CC(C)=CCC/C(C)=C/CC/C(C)=C/CO,"trans,trans-FARNESOL",0.6182,0.55515,0.586675
+NC1C[C@H]1c1ccccc1.O=S(=O)(O)O,TRANYLCYPROMINE SULFATE,1.0281,0.90788,0.96799
+Cl.O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,TRAZODONE HYDROCHLORIDE,0.85008,0.81083,0.830455
+O.O.OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,TREHALOSE DIHYDRATE,0.97725,1.0117,0.994475
+CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1,TRETINOIN,1.0381,1.0387,1.0384
+CC(=O)OCC(COC(C)=O)OC(C)=O,TRIACETIN,1.0732,0.99431,1.033755
+CC(=O)Oc1ccc(/C=C/c2cc(OC(C)=O)cc(OC(C)=O)c2)cc1,TRIACETYLRESVERATROL,0.93168,1.0684,1.00004
+CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1,TRIADIMEFON,1.0255,1.0219,1.0237
+C[C@]12C[C@H](O)[C@@]3(F)C(CCC4=CC(=O)C=C[C@@]43C)C1C[C@@H](O)[C@]2(O)C(=O)CO,TRIAMCINOLONE,0.95994,0.99003,0.974985
+CC1(C)O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,TRIAMCINOLONE ACETONIDE,0.98299,0.96546,0.974225
+CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,TRIAMCINOLONE DIACETATE,1.0046,1.1681,1.08635
+Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,TRIAMTERENE,1.1148,0.96788,1.04134
+OCC(Br)(Br)Br,TRIBROMOETHANOL,0.89642,0.92324,0.90983
+CCOC(=O)c1cccc(N)c1.CS(=O)(=O)O,TRICAINE MESYLATE,1.3292,1.1907,1.25995
+COP(=O)(OC)C(O)C(Cl)(Cl)Cl,TRICHLORFON,1.0375,0.84165,0.939575
+NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O,TRICHLORMETHIAZIDE,1.3571,0.85324,1.10517
+Cl.ClCCN(CCCl)CCCl,TRICHLORMETHINE HYDROCHLORIDE,0.94689,1.0942,1.020545
+ClC=C(Cl)Cl,TRICHLOROETHYLENE,0.97367,0.97685,0.97526
+CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1,TRICLABENDAZOLE,0.97057,0.81814,0.894355
+Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,TRICLOSAN,0.14715,0.15953,0.15334
+Cl.Cl.NCCNCCNCCN,TRIENTINE HYDROCHLORIDE,1.2681,0.9017,1.0849
+O=C(NC(=O)c1ccccc1Cl)Nc1ccc(OC(F)(F)F)cc1,TRIFLUMURON,0.82594,0.9779,0.90192
+CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl.Cl,TRIFLUOPERAZINE HYDROCHLORIDE,0.69664,0.62252,0.65958
+CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21.Cl,TRIFLUPROMAZINE HYDROCHLORIDE,0.15409,0.1803,0.167195
+O=c1[nH]c(=O)n(C2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F,TRIFLURIDINE,0.92218,1.0466,0.98439
+C[n+]1cccc(C(=O)[O-])c1,TRIGONELLINE,1.1005,1.0388,1.06965
+Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1,TRIHEXYPHENIDYL HYDROCHLORIDE,1.2198,0.85609,1.037945
+C[C@]12CCC3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)C1CC[C@@H]2O,TRILOSTANE,0.98664,0.88085,0.933745
+CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C.O=C(O)/C=C\C(=O)O,TRIMEBUTINE MALEATE,1.001,1.0061,1.00355
+CC(CN(C)C)CN1c2ccccc2Sc2ccccc21.O=C(O)C(O)C(O)C(=O)O,TRIMEPRAZINE TARTRATE,0.99574,0.88395,0.939845
+COc1ccc(CN2CCNCC2)c(OC)c1OC.Cl.Cl,TRIMETAZIDINE DIHYDROCHLORIDE,0.98015,1.341,1.160575
+CN1C(=O)OC(C)(C)C1=O,TRIMETHADIONE,0.52857,0.57943,0.554
+COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC.Cl,TRIMETHOBENZAMIDE HYDROCHLORIDE,1.0556,0.89502,0.97531
+COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,TRIMETHOPRIM,0.15902,0.15608,0.15755
+COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC,TRIMETOZINE,1.4929,1.0256,1.25925
+CC(CN(C)C)CN1c2ccccc2CCc2ccccc21.O=C(O)/C=C\C(=O)O,TRIMIPRAMINE MALEATE,1.0078,0.9232,0.9655
+Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1,TRIOXSALEN,1.2504,1.1357,1.19305
+CN(C)CCN(Cc1ccccc1)c1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O,TRIPELENNAMINE CITRATE,1.0305,1.2625,1.1465
+Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1.Cl,TRIPROLIDINE HYDROCHLORIDE,1.1159,1.1072,1.11155
+CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2O,TRIPTOLIDE,1.0516,0.91303,0.982315
+CC(C)c1ccc2c(c1O)CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3,TRIPTOPHENOLIDE,0.83388,0.83492,0.8344
+O=c1[n-]c(=O)n(Cl)c(=O)n1Cl.[Na+],TROCLOSENE SODIUM,1.1143,1.0238,1.06905
+NC(CO)(CO)CO,TROMETHAMINE,0.86245,0.89905,0.88075
+CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1,TROPICAMIDE,1.2862,1.1568,1.2215
+CN1[C@@H]2CC[C@@H]1CC(O)C2,TROPINE,0.89964,0.93277,0.916205
+CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2.Cl,TROPISETRON HYDROCHLORIDE,0.95978,0.99888,0.97933
+O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1.[Cl-],TROSPIUM CHLORIDE,1.2217,1.0443,1.133
+C[C@H]1O[C@H](OC[C@@H]2O[C@H](Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O,TROXERUTIN,0.96104,1.3462,1.15362
+COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC,TROXIPIDE,1.0676,0.96809,1.017845
+NCCc1c[nH]c2ccccc12,TRYPTAMINE,0.92235,0.90104,0.911695
+N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,TRYPTOPHAN (L),1.1668,1.1393,1.15305
+CCCCCC(C)N.O=S(=O)(O)O,TUAMINOHEPTANE SULFATE,1.0494,1.0054,1.0274
+COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C.Cl.O.O.O.O.O.[Cl-],TUBOCURARINE CHLORIDE PENTAHYDRATE,1.1661,1.1065,1.1363
+CC(C)(C)NCC(O)c1ccccc1Cl.Cl,TULOBUTEROL HYDROCHLORIDE,1.0386,1.0877,1.06315
+CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[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(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC.O=C(O)[C@H](O)[C@@H](O)C(=O)O,TYLOSIN TARTRATE,0.93272,0.8223,0.87751
+CCCCCCCCc1cc(C)c(OC)c(CC)c1.CCCCCCCCc1ccc(OC)c(C)c1.CCCCCCCCc1ccc(OC)c(C)c1.CCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,TYLOXAPOL,1.1721,1.0334,1.10275
+NCCc1ccc(O)cc1,TYRAMINE,1.119,1.2196,1.1693
+Cl.NC(Cc1ccc(O)cc1)C(=O)O,TYROSINE HYDROCHLORIDE,1.2099,1.1064,1.15815
+COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O,UBIDECARENONE [5mM],1.1611,0.88276,1.02193
+O=c1ccc2ccc(O)cc2o1,UMBELLIFERONE,1.0015,0.90749,0.954495
+C=CCCCCCCCCC(=O)O,UNDECYLENIC ACID,1.172,0.91265,1.042325
+O=c1cc[nH]c(=O)[nH]1,URACIL,1.2257,1.179,1.20235
+COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1.Cl,URAPIDIL HYDROCHLORIDE,1.2087,0.98803,1.098365
+NC(N)=O,UREA,1.0508,0.9611,1.00595
+CCOC(N)=O,URETHANE,1.1754,1.1208,1.1481
+O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,URIDINE,0.87875,0.91989,0.89932
+CC(CCC(=O)O)[C@H]1CCC2C3CC[C@@H]4CCCC[C@]4(C)C3CC[C@@]21C,URSOCHOLANIC ACID,1.357,0.91314,1.13507
+C[C@H](CCC(=O)O)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@H]3O,URSODIOL,0.98661,0.92951,0.95806
+C[C@@H]1C2C3=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C,URSOLIC ACID,1.0361,1.2291,1.1326
+CC(=O)OC1CC[C@@]2(C)C(CC[C@]3(C)C2CC[C@]24OC(=O)[C@@]5(CCC(C)C(C)C52)CC[C@]43C)C1(C)C,URSOLOLACTONE ACETATE,0.95694,0.87723,0.917085
+CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(C(C)=O)C(=O)C12C,USNIC ACID,0.88775,0.93388,0.910815
+CCC(C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)CC23OC2(C)O[C@@]34[C@H](OC(C)=O)[C@@]3(O)C(OC(=O)C5(C)OC5C)C5(C)CC3(O)[C@@](C)([C@H]5CC(=O)OC)[C@@]14O2,UTILIN,1.1071,1.4353,1.2712
+CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.Cl,VALACYCLOVIR HYDROCHLORIDE,1.2264,1.4188,1.3226
+CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1.[Br-],VALETHAMATE BROMIDE,1.355,1.532,1.4435
+CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21.Cl,VALGANCICLOVIR HYDROCHLORIDE,0.90406,0.87297,0.888515
+CC(C)[C@H](N)C(=O)O,VALINE (L),1.0969,0.98038,1.03864
+CCCC(CCC)C(=O)[O-].[Na+],VALPROATE SODIUM,1.0701,0.98967,1.029885
+CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)O)C(C)C,VALSARTAN,1.0372,1.0955,1.06635
+CN[C@H](CC(C)C)C(=O)NC1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)NC3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2OC(CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.Cl,VANCOMYCIN HYDROCHLORIDE,1.0058,0.92842,0.96711
+COc1cc(C=O)ccc1O,VANILLIN,0.82274,0.86886,0.8458
+COc1cc(C(=S)N2CCOCC2)ccc1O,VANITIOLIDE,1.1978,0.89421,1.046005
+CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12.Cl,VARDENAFIL HYDROCHLORIDE,1.2116,1.2366,1.2241
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\ No newline at end of file