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3.57k
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CO3.c13ccc2c(c1)C(C)CC(=O)N2CCCN | [
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CO5.c15ccc6cc1.C76=O.N7%11.C1%11CCN9CC1.C9(=O)C4.O48.c18ccc(C)cc1%10.C%10(C)(C)C | [
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CC1=NC(C)=C(C(=O)[O-])C4[C+]1C=N.c14ccc(F)c2c(=O)cc(C)oc12 | [
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CS4.[C@@H]4(C)C5=O.N563.C6C2.[NH+]2(C)C.C37.c17ccc(F)c(F)c1 | [
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CC1=C(C=O)[C@@H]2CCC[C@@H]2[C@@]13C.c13ccccc1 | [
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CC5.c15noc2ncc(C(O)=Nc3nc4cc(Cl)ccc4n36cc12.C6C | [
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Cc1nc9cs1.c19ccc5cc1.N65.C6(=O)CCC4.N84.C87=O.c17ccco1 | [
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CO%11.C%11(=O)CC1N=C(c2ccc%13cc2)c2c(sc(C)c2C)-n2c(C)nnc21.c1%13ccc2sc%10nc2c1.C%12%10=O.N%128.[C@@H]8(C7=O)C(C)(C)C.N17C[C@H](O)C[C@H]1C(O)=N[C@H]%14C.c1%14ccc9cc1.c19scnc1C | [
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Cc1n[nH]cc1N=C3O.c13cnc2n[nH]c(C)c2c1 | [
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CCC(C)C5.N56C.C64.C147CCCOC1.C27.N23.C3(C)(C)C | [
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CO6.C65=O.c15cccc(S3(=O)=O)c1.N34.c14nnc8s1.S78.C7C(C)C | [
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NCCC6O.c16cc8cc5c1.O78.C79.c19ccccc1.S35.C34.C14CCCCC1 | [
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C#Cc1cccc(N=C(S)NN=C(O)C=4c1.C=4c1cn(C)c2ccccc12 | [
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O=C4C=2S(=O)(=O)C3.C=2c1ccc(Br)cc1.c13ccc(I)cc1.c14ccc(I)cc1 | [
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CCC7.S76.c16nc2nc3c(cn2n1)C(=O)CC5C3.c15ccc4cc1.C4(C)C | [
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CC7=O.N17CCC9CC1.C89=O.N86.c16ccc(S4(=O)=O)cc1.N45.c15ccccn1 | [
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CCC6.O67.c17ncc8c4n1.C8(F)(F)F.N45C.c15ccc3cc1.O3C | [
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CO9.c19ccc4cc1.O74.C7(=O)C5.S56.c16nnc%10n18.C1%10CC1.C8%11.c1%11ccccc1 | [
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C[C@H]1CNCCN13.C3(=O)CN=C(O)c1ccccc12.C2(F)(F)F.Cl | [
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CO6.c16ccc(C(O)=N[C@@H]4C)cc1S3(=O)=O.c14ccccc1.N35.c15ccc(Br)cc1 | [
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C=S(O)(=NC(C4C(F)(F)F)c1c(C)cc(C)cc1C.N43.c13cccc2ccccc12 | [
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CC1(C)CCN4[C@@H]2CCC(=O)C[C@@H]2C1.C43.c13ccccc1 | [
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Cc1ccc4cc1.C4(O)CCC5=O.C15CCC2SC=CC2C1 | [
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Cc1csc7n1.N673.C64=O.c14cc5nn1C.C5(C)C.C13CC1 | [
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O=C7C=6.C=6c1ccc(F)cc1.O74.C45.c15nc(O)c2c3c(sc2n1)CCC3 | [
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CCC3.N34.C4(CC)CCCC5.O52.c12ccccc1 | [
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OC(CC5=NCC3.c15ccc2ccccc2n1.c13ccc4cc1.C4(F)(F)F | [
372.144947888,
0.23809523809523808,
3,
1,
3,
6,
27,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC3.n13ncnc14.C42=O.c12ccc(F)c(F)c1F | [
255.061946536,
0.18181818181818182,
4,
0,
2,
7,
18,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cn1ccnc15.c15cc3n(C)n1.N63.C6(=O)C4.c14ccc(Cl)cc1 | [
329.10433781200004,
0.1875,
6,
1,
3,
7,
23,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CN=C(N4N6.C4CC7.O78.C89.c19ccc3cc1.O3C.C65.c15ccc2c(c1)OCO2.I | [
513.112454376,
0.38095238095238093,
7,
2,
3,
8,
29,
9,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CCC6.N623.C2C.C3CN=C(O)C4.c14ccccc15.O5C(F)F | [
314.180584448,
0.5625,
4,
1,
1,
6,
22,
10,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CN6C.C163CCCC1.C35=O.c15ccc(F)c4c1.C4(F)(F)F | [
303.124627044,
0.5333333333333333,
2,
0,
2,
6,
21,
3,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
CC7C.O73.C3C5=O.N58.c18ccc4cc1.O46.c16ccccc1C#N | [
310.131742436,
0.2222222222222222,
5,
1,
2,
5,
23,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC(C)C8.N786.C79=O.c19cccc(S4(=O)=O)c1.N34.[C@H]35C.c15ccccc1.C16CC1 | [
400.182063756,
0.4090909090909091,
5,
1,
3,
6,
28,
8,
0,
1,
0,
1,
2,
0,
2,
1,
0,
1
] |
CC([O-])=N[C@H](C(O)=NS(=O)(=O)c1cccc2c1)C(C)C.C2(F)(F)F | [
365.07883623191003,
0.42857142857142855,
6,
1,
1,
10,
24,
5,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
N#Cc1ccc5c6c1.n15c2ccccc2c2cc7ccc21.c17ccc8cc1%10.C8(F)(F)F.C%10(F)(F)F.c16nc9nc%11n1.c19ccccc1.c1%11ccccc1 | [
711.1857650559999,
0.047619047619047616,
5,
0,
8,
11,
53,
5,
0,
0,
0,
0,
6,
2,
8,
0,
0,
0
] |
O=C1N=C(O)C=4C(=O)N16.C=4c1ccc2c(c1)CCCN27.C75.c15ccccc1.c16ccc(Br)cc1 | [
515.0844536640001,
0.14814814814814814,
6,
1,
5,
7,
34,
4,
0,
0,
2,
2,
3,
0,
3,
0,
0,
0
] |
NC3.c13ccc2c(c1)S(=O)(=O)C(C4=C2.N14CCCCCC1 | [
306.140198944,
0.5,
4,
2,
3,
5,
21,
3,
0,
0,
2,
2,
1,
0,
1,
0,
1,
1
] |
CN=C(N5N1CCN3CC1.C54.c14cc2ccccc2[nH]1.c13ccccc1F.I | [
493.11387202,
0.2857142857142857,
5,
2,
4,
7,
28,
3,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
OC(CCCCC7=NCC8.N17C=CC2=C3CSc4ccccc4NCCC3Oc3cccc1c32.O8%10.C%10C5.O56.C6C9.O9%11.C%11CN=C(O)CCCCC[n+]1ccc2c3c(cccc31)OC1CCN3C(=C21)Sc1ccccc13 | [
1049.46636696809,
0.4166666666666667,
13,
3,
11,
15,
75,
24,
0,
0,
6,
6,
4,
1,
5,
0,
0,
0
] |
CC(C)(I)C9=O.N19CCN6CC1.c16ccc8cn1.C178CC1.C%107=O.N1%10CCC%11C1.c1%11ccccc1 | [
572.164824296,
0.5185185185185185,
6,
0,
5,
7,
34,
5,
0,
1,
2,
3,
1,
1,
2,
1,
2,
3
] |
CC(N)CCCC7.c17onc6c1C(=N)O.c16ccc5o1.c15cccc4c1.C4(F)(F)F | [
421.16132622399994,
0.3333333333333333,
6,
4,
3,
9,
30,
8,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CN4.S4(=O)(=O)c1cccc(C(O)=NCC5C)c1.O53.c13ccccc1Cl | [
382.075405768,
0.23529411764705882,
6,
2,
2,
8,
25,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC2.O42.C4(=O)C3(CC)CN.C13CCC1 | [
199.157228912,
0.9090909090909091,
3,
2,
1,
3,
14,
5,
0,
1,
0,
1,
0,
0,
0,
1,
0,
1
] |
CCCC4C.C14CCCN15.C5C3.n13cnc2ccccc2c1=O | [
313.215412484,
0.5789473684210527,
4,
0,
3,
4,
23,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN(C)C=C1C(=O)C2CNC3NN6C(=O)C3C2CC15.c16ccccc1.c15ccccc1 | [
416.221226136,
0.36,
6,
2,
5,
6,
31,
3,
0,
1,
2,
3,
2,
0,
2,
1,
2,
3
] |
O=C3[O-].c13cc2nc[se]c2[nH]1.[K+] | [
253.899680316,
0,
4,
1,
2,
6,
12,
1,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CO8.c18ccc6cc1C.C6C1c2c(cc4c5c2O)CCN1C.O4C.O75.C7(C)=O | [
385.188922964,
0.4090909090909091,
6,
1,
3,
6,
28,
5,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
C[C@@H]1CC(O)=N[C@H]5C1.c15nc4no1.c14ccc(Cl)c(Cl)c1 | [
325.038482016,
0.35714285714285715,
5,
1,
3,
7,
21,
2,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
C#Cc1cccc4c1.c14nc2ncc[nH]c-2n1 | [
220.074896256,
0,
4,
1,
3,
4,
17,
1,
0,
0,
2,
2,
1,
0,
1,
0,
0,
0
] |
CCC[N+]([O-])(CCCCCC(=O)[CH-]C3C1CCOCC1.c13cc(C)c5c(C)c1.N5C.CN1C(=O)N4CCc2ccccc21.C14CCN([C-]=O)CC1.[U+2] | [
941.518058252,
0.6097560975609756,
10,
1,
5,
11,
52,
15,
0,
0,
3,
3,
2,
0,
2,
0,
2,
2
] |
NC(C2C(=O)O.C2CC1.C1P(O)(O)=S | [
241.053765622,
0.8571428571428571,
5,
5,
0,
7,
14,
7,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
N#Cc1ccc6cc1.O%106.c1%10ccc(N=C(O)c2ccc7nc2)cn1.C97=O.N19CCC8CC1.C8%11=O.c1%11ccc(F)cc1F | [
567.1718106559999,
0.16129032258064516,
9,
1,
5,
11,
42,
7,
0,
0,
1,
1,
2,
2,
4,
0,
1,
1
] |
CO7.c17ccc8cc13.C8CN=C(O)CC4.N54.C56=O.c16ccc(Cl)cc1.O3C | [
390.13463489599997,
0.3,
6,
2,
2,
7,
27,
9,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC[C@H]2C(O)=Nc1ccccc1C(O)=NCC5.O5C.N243.c13ccc(C)cc1.S4(C)(=O)=O | [
447.182792028,
0.36363636363636365,
8,
2,
2,
9,
31,
10,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC6.O67.C74.c14ccc5cc1.C5N=C(O)c1cc([N+](=O)[O-])ccc13.O3C | [
344.13722174,
0.2777777777777778,
7,
1,
2,
7,
25,
8,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC1=CC(C)=NC1=7.C=7c1c2c(cn1B(F)F)-c1nc-2c8c2ccc([nH]2)c4c2nc(c5c3ccc([nH]3)c16C=C2.c18ccccc1.c14ccccc1.c15ccccc1.c16ccccc1 | [
806.314082024,
0.03773584905660377,
6,
2,
11,
9,
62,
6,
0,
0,
3,
3,
4,
4,
8,
0,
0,
0
] |
CCC=4.C=4CC=%10.C=%10CC=%13.C=%13CC=%15.C=%15CC=%14.C=%14CCCC6=O.O62.C2[C@H]%11C7.O97.C9(=O)CCCCCCC=5.C=5CC=8.C=8CC=3.C=3CCCCC.O1%11.C1(=O)CCCCC=%12.C=%12CCCCCCCCCCC | [
928.7519909199999,
0.6557377049180327,
6,
0,
0,
6,
67,
48,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
CC4.O74.C7(=O)[C@@H](C)CC6.O6P1(=O)OC[C@H]2O[C@@H]5C(F)(F)[C@@H]2O1.n15ccc(C)nc1=O | [
452.116008766,
0.7058823529411765,
10,
0,
3,
13,
30,
7,
0,
0,
2,
2,
0,
1,
1,
0,
2,
2
] |
CO4.C43=O.c13c(F)ccc(F)c12.O2C(F)(F)F | [
256.01588512,
0.2222222222222222,
3,
0,
1,
8,
17,
2,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
OC43.c14cc(Cl)c2c(c1)OCO2.c13cccc(Br)c1F | [
357.94076214800003,
0.14285714285714285,
3,
1,
3,
6,
20,
2,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CO6.c16ccc5cc1.N15CC[C@H](C(O)=NC4C1=O.c14ccccc1 | [
324.14739249999997,
0.2631578947368421,
5,
1,
3,
5,
24,
5,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
Cc1ccc4cc1.[C@@H]14CCCN15.C53=O.c13ccc(C)nc1 | [
280.15756325999996,
0.3333333333333333,
3,
0,
3,
3,
21,
2,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1oc2ccc4cc2c1C.N4=C5O.N15CCCCCC1 | [
286.168127944,
0.47058823529411764,
4,
1,
3,
4,
21,
1,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CCCC8.O89.c19ccc%10cc1.[C@H]1%10C=6C(=O)C(=O)N17.C=6([O-])c1ccc2c(c1)C[C@@H](C)O2.C7CC5.N15CCOCC1 | [
533.26571048391,
0.4838709677419355,
8,
0,
5,
8,
39,
10,
0,
0,
3,
3,
2,
0,
2,
0,
2,
2
] |
CC1CCC3C1.N13CCNC[C@@H]1C.Cl | [
218.15497641599998,
1,
2,
1,
2,
3,
14,
1,
0,
1,
1,
2,
0,
0,
0,
1,
1,
2
] |
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