CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
26,341,362 | CCOC(=O)c1cnn(-c2nc3ccccc3[nH]2)c1CN1C[C@@H](C)O[C@@H](C)C1 |
137,235,743 | O=C1NC(SCc2ccccc2)=NN2C1=c1ccccc1=N[C@@H]2c1ccc(Br)s1 |
163,370,872 | O=C(O)C[C@@H]1C[C@@H](c2ccc(Cl)cc2)CN(Cc2ccc(Cl)cc2)C1 |
155,528,019 | Cc1c(S(=O)(=O)c2ccc(C(F)(F)F)cc2)n(C)c2ccccc12 |
23,030,112 | CNS(=O)(=O)NC1CCC(CCN2CCC(Cc3cc(Cl)ccc3Br)CC2)CC1 |
89,651,737 | COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C1CC1c1ccc(Cl)cc1Cl)CC2 |
117,869,856 | CC1(C)C(NC(=O)O)=NC(c2cc(N)ccc2F)(C(F)F)CS1(O)O |
11,191,330 | CC(=O)OC[C@H]1O[C@@H](SS(=O)(=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |
146,472,185 | CN(C1CNC1)[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)N(OC=O)c2nccs2)cc1C1CC1 |
68,356,116 | COc1ccc(CC(=O)CC#N)c(F)c1 |
53,731,665 | COCCN(CCOC)S(=O)(=O)c1cncc([N+](=O)[O-])c1 |
169,062,838 | c1ccc(-c2ccc(N(c3ccc4c(-c5ccccc5)c(-c5ccccc5)c5ccccc5c4c3)c3c(-c4ccccc4)cccc3-c3ccccc3)cc2-c2ccccc2)cc1 |
146,429,121 | CCCCCC(C)[C@@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N2CCC(C(=O)NC(C)CC)C(C)C2)C(C)C)cc1)OC)C(C)C)N(C)C |
67,507,608 | Cc1c(N2CCCCC2=O)nc2cc(F)cc(F)c2c1Br.Cc1c(N2CCCCC2=O)nc2cc(F)cc(F)c2c1Nc1cncc(N2CCOCC2)c1 |
88,527,688 | CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=CC(C)=NC4=CN(C(=O)O)NN43)CS[C@H]12)c1csc(N)n1 |
85,470,963 | O=C(Nc1ccc(Cl)c(-c2nc3ncc(NC(=O)C4(C(F)(F)F)CCC4)cc3[nH]2)c1)c1ccco1 |
129,339,177 | Cc1cscc1NC(=O)N1CCC[C@H](Nc2ccc(N(C)C)nc2)CC1 |
155,160,573 | Cc1cc(F)c(NC(=O)N2CC3C(C2)C3(F)F)cc1-c1cc(OCCO)nc(N2CCOCC2)c1 |
17,917,171 | CC1(C)CCC(=O)c2cc(C(=O)OOC(=O)c3ccccc3)ccc21 |
20,508,415 | O=CN1C=CC=c2c1c(Cl)cc1c2=NC(Cl)C(Cl)(C=O)C1 |
118,535,344 | CCSc1ccccc1C(=O)Nc1ccc(C)cn1 |
87,499,613 | Cn1cc(CNCCN2C(=S)NCc3[nH]cnc32)c2ccccc21 |
53,782,103 | COc1ccc(C2Sc3cc(Cc4ccc(C)s4)ccc3NC(=O)C2O)cc1 |
67,303,919 | CCNc1cnc(S(C)(=O)=O)s1 |
59,638,147 | CCC(C)(C)C(=O)OCCC(=O)OC1CSCCCCO1 |
118,576,709 | CCCCCCCC(CCO)CCCCCCC |
158,060,815 | COC[C@H](C)NC1CCC(Cc2cc(-c3cnc(Cl)c(NCC4CC4)c3)c(F)cn2)CC1 |
170,765,450 | Cc1ccc(COc2ccc3c(c2)nc(-c2ccc(Cl)cc2O)n3Cc2ccc(F)cc2)cc1 |
19,597,912 | CCCC(NC(=O)Nc1c(SC(C)C)cc(C)nc1SC(C)C)c1ccccc1CC |
11,093,245 | COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccc3)cc2c(=O)n1-c1ccc(N)cc1 |
141,412,204 | Cn1cc(-c2ccc3c(c2)ncn3-c2cc(-c3ccccc3F)ccn2)cn1 |
76,962,974 | Cl.[Br-].[Sn+4].[c-]1ccccc1.[c-]1ccccc1.[c-]1ccccc1 |
58,239,301 | COc1cccc(-c2c(C)n(Cc3c(C)cccc3F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F |
141,182,360 | NCCc1ccc(N(C2CCCc3cccnc32)C(c2ncc[nH]2)C2C=CC=CC2)cc1 |
163,399,742 | Cc1ccc(C(C)(C)c2c(F)c(F)c(F)c(F)c2F)nc1 |
67,995,660 | Nc1ccc(Nc2nc(NCc3ccncc3)ccc2[N+](=O)[O-])cc1 |
6,515,471 | CCOc1cc(/C=C2\NC(=S)N(c3ccc(OC)cc3)C2=O)ccc1O |
71,443,857 | CCCCCCCCOC(=O)C1=C(C(=O)OCCCCCCCC)C(C)CCC1 |
147,212,415 | CN1C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCC(=O)OC(C)(C)C)NCc2cccnc2Sc2c(Cl)cc(-c3cn[nH]n3)cc2CNC(=O)[C@@H]1Cc1cn(C(=O)OC(C)(C)C)c2ccccc12 |
58,900,119 | Fc1ccc(/C(=N\OCc2ccccc2)C2CC2)cc1 |
153,370,278 | COc1ncccc1-c1ccc(C(=O)NC(C)C)s1 |
134,399,789 | CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(cnn4C4CCCCO4)n3)sc2c1-c1ccc(Cl)cc1 |
17,548,387 | O=C(CCc1nc(-c2ccccc2)no1)N1CCN(CC(=O)N2CCCCCC2)CC1 |
2,439,375 | CC1CCN(C(=O)C[C@H]2C(=O)Nc3c2c(=O)n(C)c(=O)n3Cc2ccccc2)CC1 |
140,644,451 | CC(C)(C)OC(=O)NCC1CCC2OCC3(CCN(C(=O)C4CCC5OCC(Br)C5C4)CC3)C2C1 |
1,155,987 | Cc1ccc2nc(-c3ccccc3)nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)c2c1 |
4,606,564 | COC(=O)c1nnn(CC(=O)Nc2ccc(OC)cc2)c1N |
21,069,252 | CC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(CO)CC2)CCOCC1 |
59,031,292 | COc1cc(-c2ccc(NCc3ccco3)cc2F)c(OC)cc1/C=C(\C)C(=O)NC(C)C |
99,636,399 | CONC(=O)C(=O)Nc1c(F)cccc1F |
44,571,414 | CS(=O)(=O)CCNCc1cc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3s2)cs1 |
152,377,758 | O=C1CC[C@@]2(C1)C[C@@H](C(=O)N1CCC(C(F)(F)c3ccc(F)cc3Cl)CC1)N2 |
71,042,334 | CC(C)=CCC/C(C)=C/CCC1=CCC2C(=O)C3CC(CC/C=C(\C)CCC=C(C)C)=CCC3C(=O)C2C1 |
134,407,125 | O=CC1CCC2=C(CCC(O)C2)CC1O |
142,636,073 | Cc1ccnc(NC(P(=O)(O)O)P(=O)(O)O)n1 |
110,094,134 | Cc1cccc(Nc2cncc(C3CCN(S(=O)(=O)N(C)C)CC3)n2)n1 |
125,477,252 | Cc1cc(C)c2c(c1)[C@@](O)(CC#N)C(=O)N2 |
9,492,680 | COc1ccc(OC)c([C@H]2CCCN2C(=O)COc2cc(F)ccc2[N+](=O)[O-])c1 |
154,294,500 | c1ccc(COc2ccc3c(c2)[C@@]24CCCC[C@H]2N(C3)N(Cc2ccccc2)CC4)cc1 |
154,353,264 | CCNCc1cc2[nH]cc(C(=O)OCC)c(=O)c2cc1OCC |
97,572,610 | CCc1nc(C)c([C@H](C)N(C)CC(=O)Nc2nncs2)s1 |
158,310,644 | CC(C)c1c2cc3c4ccccc4c4cccc(c2c(C(C)C)c2c5ccc6c7ccc8c9c(ccc(c%10ccc(c12)c5c%106)c97)-c1c-8c(-c2ccccc2)c2ccccc2c1-c1ccccc1)c43.CC(C)c1cc2c3ccc4c5c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6cc7c8ccccc8c8cccc(c6c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c5c5ccc(c6cc(C(C)C)c9c(c1-c1cc%10ccccc%10cc1-9)c26)c3c45)c87.CCc1cc2c3c(-c4ccccc4)c4cc5c6cc... |
17,402,017 | CCc1nnc(COC(=O)c2n[nH]c3ccccc23)o1 |
21,977,260 | CC1CC(C)N(C)C(C)N1C |
125,591,324 | CCOc1cc(/C=C(\C#N)c2ccc(OC)c(OC)c2)ccc1OCc1ccc(Br)cc1 |
145,031,858 | Cc1c(-c2ccc(CN)c(O)c2)sc2c1CC(C)(C)CC2 |
94,173,533 | COC(=O)C1=C2C(=O)Nc3ccccc3N2C(=O)N[C@H]1c1ccccc1 |
162,356,640 | O=C(O)c1nn(-c2ccc(OC(F)(F)F)cc2)c2cccc(-c3cc(C(F)F)on3)c2c1=O |
97,456,149 | N#Cc1cccc(C(=O)/C=C\c2cnc(-c3ccccc3)nc2)c1 |
21,515,809 | CO[Si](CCCS)(OC)SC |
137,157,242 | c1ccc2c(-c3cc4ccncc4[nH]3)n[nH]c2c1 |
95,140,753 | NC(=O)[C@@H](NC(=O)Cn1c(=O)[nH]c2ccccc21)c1ccccc1 |
66,773,406 | CCCc1cccc([Si]OC(C)(C)C)c1CCC |
141,255,923 | O=C(NCc1ccccc1)c1ccnc(N2CCCC(Cc3ccccc3)C2O)c1 |
57,944,233 | c1ccc2cc(N(c3ccc(-c4c5ccc(N(c6ccc7ccccc7c6)c6ccc7ccccc7c6)cc5c(-c5ccc(N(c6ccc7ccccc7c6)c6ccc7ccccc7c6)cc5)c5cc(N(c6ccc7ccccc7c6)c6ccc7ccccc7c6)ccc45)cc3)c3ccc4ccccc4c3)ccc2c1 |
142,211,677 | CCCN(CC#N)C(=O)CNCCNc1ccc(C#N)cn1 |
158,165,236 | CC(C)NCc1ccccn1.CC(C)NCc1cnccn1.CC(C)NCc1nccs1.CC(C)Nc1cccnc1.CC(C)Nc1cncnc1.CC(C)Nc1ncccn1 |
159,282,860 | Cc1ccc(CN2CCCC23CCN(C(=O)OC(C)(C)C)CC3)c(N2CCS(=O)(=O)CC2)c1.Cc1ccc(CN2CCCC23CCNCC3)c(N2CCS(=O)(=O)CC2)c1 |
17,012,547 | O=C(Nc1ccc(Cl)c(Cl)c1)c1nc(SCc2ccc(F)cc2)ncc1Cl |
130,017,677 | Nc1c(Cl)cc(Cl)c2sccc12 |
20,769,754 | CCC1CC1(CC)CNS(=O)(=O)CCCS(C)(=O)=O |
86,693,251 | C#CC(C)(O)c1ncn(COCC[Si](C)(C)C)n1 |
42,363,688 | C/C(=C\c1ccco1)CN1CCOc2ccc(CN3CCC(Oc4cccnc4)CC3)cc2C1 |
136,085,072 | CCNc1ccc(-c2nc3ccccc3s2)c(O)c1 |
88,726,812 | C=C(Sc1ccccc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1 |
97,883,778 | CC1(C)C[C@@H](C(=O)N2CCCN(Cc3cccs3)CC2)CCO1 |
66,641,248 | O=C(NC(CNc1ncnc(N2CCC(c3ccc4c(n3)NCCC4)CC2)c1-n1cccc1)C(=O)O)OCc1ccccc1 |
6,167,947 | O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl |
10,467,627 | CCCCCNC(=O)Nc1cc(Cl)ccc1O |
136,065,509 | [H]/N=C1/c2c(ccc(N(CC)CC)c2O)C2(CCC2)N1O |
2,570,369 | CCOc1ccc(S(=O)(=O)NCCC(=O)O[C@H]2CCCCC2=O)cc1 |
159,982,549 | CC(C)(C)OC(=O)N(Cc1ccc(-c2ccccc2)cc1)[C@H]1CC[C@@H](C(C)(CCCCB2OC(C)(C)C(C)(C)O2)C(C)(C)C)C1.N=C=O |
163,736,804 | C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@]2(CO)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5OC(C(=O)O)[C@@H](O)C(O[C@@H]6O[C@@H](CO)OC[C@@H]6O)C5O[C@@H]5OC(CO)[C@H](O)C(O)C5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O |
160,789,761 | Cc1ccc(-c2nnn(-c3ccccc3)[n+]2-c2nccs2)cc1C |
3,543,081 | CN1CCN(c2nc(Nc3ccc(OC(F)(F)F)cc3)nc(N3CCN(C45CC6CC(CC(C6)C4)C5)CC3)n2)CC1 |
94,664,255 | C=CCOc1cccc(NS(=O)(=O)c2cc(Br)ccc2OC)c1 |
142,371,855 | C=C(Nc1cc(-n2cnc(C)c2C)cc(C(F)(F)F)c1)c1ccc(Cl)cc1.CC.CC.Cc1nccc(C2=CCCN=C2)n1 |
46,859,085 | O=C1C(=C2SCCS2)CC/C1=C\c1ccc([N+](=O)[O-])cc1 |
169,072,510 | CC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc4c5c(c3)N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c(cc6c7cccc8cccc(c9cccc3c96)c87)B5c3cc5c6cccc7cccc(c8cccc(c3N4c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c85)c76)n2)cc(C(C)(C)C)c1 |
164,710,829 | COc1ccc(F)c(Cl)c1[C@@H](C)Nc1ccn2ncc(/C(N)=N/O)c2n1 |
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