CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
132,137,059 | CC1=c2c(n(Cc3ccccc3)n(-c3nc4ccccc4s3)c2=O)=CC(O)N1Cc1ncccn1 |
10,231,859 | COc1cccc(CNC(=O)N2CCC(Nc3ccc(CCNC[C@H](O)COc4ccc(O)cc4)cc3)CC2)c1OC |
97,858,750 | CN(C)[C@@H](CNC(=O)Nc1nccn(C)c1=O)c1ccco1 |
2,759,359 | O=C(c1ccccc1)c1ccccc1I |
16,341,875 | CN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1 |
1,552,883 | [H]/N=C1C(=C\c2cn(CCOc3ccc(C)cc3C)c3ccccc23)/C(=O)N=C2SC(C(F)(F)F)=NN2/1 |
118,441,333 | Cc1cc(-c2c(C)cccc2C)ncc1N1c2ccccc2N(C2CCCCC2)[C@H]1C |
68,149,762 | CCCC(=O)O[C@@]1(C(=O)COP(=O)(O)O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C |
171,082,384 | CCS(=O)(=O)c1ccc(Oc2ccc(N3CC4(CCN(C(=O)OC(C)(C)C)CC4)C3)cc2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 |
17,376,155 | CS(=O)(=O)N1CCN(CC(=O)Nc2cccc3ccccc23)CC1 |
44,150,478 | CC(C)(c1ccc(OCC(O)COc2cc(OCC(O)COc3ccc(C(C)(C)c4ccc(OCC5CO5)cc4)cc3)cc(OCC(O)COc3ccc(C(C)(C)c4ccc(OCC5CO5)cc4)cc3)c2)cc1)c1ccc(OCC2CO2)cc1 |
985,332 | O=c1c2c(-c3ccc(Cl)cc3)csc2nc2c3ccccc3c(N3CCOCC3)nn12 |
91,892,735 | CCOc1ccc(-c2cc3c(=O)n(CCNC(=O)Cc4cccs4)ccn3n2)cc1 |
132,262,182 | [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2csc3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSCC(C(=O)NCC(N)=O)NC1=O |
118,988,236 | CC1(C)OB(c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(Cl)nc23)OC1(C)C |
58,577,204 | CC(C)(C)c1ccc(N2CC3CN(CCC(=O)N4CCC(Nc5ccc(SC(F)(F)F)cc5)CC4)CC3C2)cc1 |
140,580,866 | CCC(CC(C)(C)C)C1CCC(CC(CC(=O)O)C(=O)O)CC1 |
155,065,748 | CC1(C)CC[C@]2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OCC6(O)COC(CO)C(O)C6O)C(C)(C=O)[C@H]5CCC43C)C2C1 |
10,779,063 | CN(C)c1ccc(C(=C(C#N)C#N)c2ccccc2)s1 |
834,720 | CSc1ccc(CNc2cccc3ccccc23)cc1 |
143,884,770 | C/C=C\C(N)=C/C(/C=C\c1cccc(Nc2nc(Cl)ncc2Cl)c1)=C/CC |
9,281,664 | Cc1sc2ncnc(Oc3ccc(F)cc3Cl)c2c1C |
160,007,819 | NC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(Cl)s2)CN1CC(F)F.O=c1ccccn1-c1cccc(F)c1 |
88,328,156 | CCCN[C@H](CCc1ccccc1)NCc1ccccc1OC |
168,095,916 | Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1oc4ccccc4c1B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)SC1(c2ccccc2)CCCCC31C |
90,183,382 | CC(C)n1cnc2cnc(Nc3ccnc(C4CCCCC4)n3)cc21 |
23,316,520 | CC1(F)N2C(C(F)(F)C(F)(F)C1(F)F)C(F)(F)C(F)(F)C(F)(F)C2(F)F |
97,028,111 | CCCc1ncc(C(=O)N2CCC[C@H]2c2noc(C3CC3)n2)s1 |
167,472,934 | Cn1ncc2cc(Nc3cccc4ccn(CC(=O)NC5(C(F)(F)F)CC5)c(=O)c34)ccc21 |
158,460,863 | Cc1cc(C)c2c(C)ccc(C)c2c1.Cc1cc(C)c2cc(C)cc(C)c2c1 |
67,240,527 | C[C@@H]1CN(C2=NC(=O)C(=Cc3ccc4c(cnn4Cc4ccc(C(C)(C)O)cc4C(F)(F)F)c3)S2)C[C@H](C)N1 |
99,724,440 | O=C1[C@@H]2[C@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1Cc1ccc(Cl)cc1 |
24,588,930 | O=C(CCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)Nc1ccccc1F |
69,034,093 | N[C@@H](CC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)Nc1ccc(OCc2ccccc2)cc1)Cc1cc(F)c(F)cc1F |
67,740,308 | CCN(C1C2CC3CC(C2)CC1C3)C1C2CC3CC(C2)CC1C3 |
156,735,960 | C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCOCCOCCC(=O)N3CCn4nc(Nc5cc(-c6ccnc(-n7ncc8cc(C(C)(C)C)cc(F)c8c7=O)c6CO)cn(C)c5=O)cc4C3)c2)cs1)C1CCCCC1)N(C)C(=O)OC(C)(C)C |
124,897,273 | C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1cccc(Cl)c1Cl)C2=O |
9,814,490 | CNCc1cnc(C)cc1Oc1ccc(SC)c(C)c1 |
67,949,189 | CCOC(=O)C1=C(OCc2ccccc2)[C@@H]2Oc3c(C)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1 |
138,627,278 | CC1(C)C2CC[C@@]1(C)C(=O)COC2 |
158,484,472 | N#Cc1cccc2c1-c1ccccc1C21c2ccccc2-c2c1cc(-c1nc(-c3ccccc3)nc(-c3ccccc3)n1)c1occc21 |
100,702,945 | CC(C)C(NC(=O)c1ccc2c(c1)CCCC2)C(C)C |
126,046,628 | CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(SCc4ccccc4F)c4ccccc34)c2=O)=N1 |
89,205,376 | N#Cc1cc2cc(N=O)ccc2o1 |
137,406,226 | CCC(O)[C@@H]1c2ccccc2-c2cncn21 |
101,372,273 | c1ccc(CC[SiH2]CCc2ccccc2)cc1 |
27,883,719 | COc1cc(CCNC(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)ccc1OC(F)F |
160,166,502 | Cc1cnc(-c2cc(-c3cccc4c3nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n4CC(C)C)cc3c2oc2ccccc23)cc1-c1ccccc1.Cn1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3cc(-c4cc(-c5ccccc5)ccn4)c4ccccc4c3)cccc21.Cn1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3cc(-c4cc(-c5ccccc5)ccn4)cc4ccccc34)cccc21.Cn1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3cc(-c4ccc... |
17,877,850 | O=C(C1=CC=CCC1)c1ccccc1 |
167,350,196 | CC(c1ccc(F)cc1)n1nc2c(c1-n1ccn(-c3ccc4c(cnn4C)c3F)c1=O)[C@H](C)N(C(=O)OC(C)(C)C)CC2 |
11,116,831 | CCC1(C)OC(=O)c2ccc(C)cc21 |
169,125,894 | CC.CC.CC1CCC2(CCN(C)CC2)C1 |
141,476,392 | CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c2c(N)nccn12 |
156,447,805 | C=C(Nc1ccc(F)cc1)c1cc(NC(=O)C2C(c3ccc(F)c(Cl)c3)C2(Cl)Cl)cc(C)c1Cl |
20,949,444 | CC(=O)c1ccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCCCC3)c2)cc1 |
155,122,058 | Cc1c(F)c(C#N)c(F)c(F)c1/C(N)=C1C(=C(\N)c2c(F)c(F)c(N)c(F)c2F)C/1=C(/C#N)c1c(C)c(F)c(N)c(F)c1F |
138,543,123 | O=C(c1ccc(Br)c(F)c1)N1CCN(c2nc3ccccc3c(=O)[nH]2)CC1 |
135,293,563 | N#Cc1ccc(-c2cncc(C3OCCCO3)c2)cc1F |
169,571,424 | O=c1c2c(c3cccnc3n1Cc1ccccc1)CCNC2 |
138,681,857 | CNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4ccc(N5CCOCC5)nc4)CC3)C2)c1 |
71,054,028 | CC(C)c1ccc(CN2CCc3ccccc3CC2)cc1 |
1,041,190 | COc1cc(/C=N/c2cc(Br)cnc2N)ccc1O |
159,356,701 | Brc1cccc(Br)c1.C=CC1(c2cccc(-c3ccnc4c3C=NC4)c2)CCNC1.C=CC1(c2cccc(Br)c2)CCN(C(=O)OCc2ccccc2)C1.O=C(OCc1ccccc1)N1CC=C(c2cccc(Br)c2)CC1.O=C1CCN(C(=O)OCc2ccccc2)CC1.O=CC1(c2cccc(Br)c2)CCN(C(=O)OCc2ccccc2)C1 |
88,449,201 | COP(=O)(OC)C1=C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C(C)CO)CC[C@@H]34)[C@@]2(C)CC1 |
83,927,878 | Cc1ccc(CC(C)CS)cc1C |
127,050,983 | Cc1c(C(O)(c2nccs2)C(F)(F)F)ccc(C#N)c1C(F)(F)F |
160,180,277 | Brc1ccc(N2CCNCC2)nc1.C1CNCNC1.CN(C)C1(c2ccccc2)CCC2(CC1)CN(c1ccc(N3CCNCC3)nc1)C(=O)N2.CN(C)C1(c2ccccc2)CCC2(CC1)CNC(=O)N2.Clc1ccc(Br)cn1 |
50,812,796 | CCCC(=O)Nc1cccc(NC(=O)C2(c3ccccc3)CCCC2)c1 |
168,102,829 | Cc1ccc(N(C2=CC=C3C=CC4=C(N(c5ccc(C)c(C)c5)c5ccc(C)c(C)c5)C=CC5=CC=C2C3C54)c2ccc(C)c(C)c2)cc1C |
156,186,591 | O=C(NC1CC2CCCN(C2)C1)c1ccc(=O)n(-c2nc(-c3ccc(Cl)cc3)cs2)c1 |
155,708,690 | CCC.CCC(C)C1(C)CCC2C(C)C(C(C)(C)C)CCC2C1CC |
68,642,966 | CCc1ccc(C(=O)N(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2CN(C)C(=O)[C@@H]2CC(=O)Nc3ccccc32)C(C)C)cc1OCCCOC |
155,249,889 | CC(C)(C)c1cc2c(cn1)NCC2 |
57,885,532 | NC1CCC(CNc2nc(NCc3ccccc3OC(F)F)ncc2[N+](=O)[O-])CC1 |
97,219,304 | O=C(O[C@H]1CCOC1)c1conc1-c1ccc(Cl)cc1 |
146,594,111 | CCCCC(Oc1ccc(F)cc1)C(=O)OC(C)C |
13,260,569 | CC1(C)OC(=O)Nc2ccc(OCCCC[S+]([O-])c3ccc(Br)cc3)cc21 |
162,180,161 | O=C(O)C1CCCC1.O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21.O=C(OCC1c2ccccc2-c2ccccc21)ON1C(=O)CCC1=O |
28,239,146 | CC(=O)c1ccc(C(=O)NCc2cc(C)on2)cc1 |
145,756,286 | CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2cc(N)c(C#N)cn2)cc1NC1CC1 |
17,618,490 | CC(C)CNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 |
90,159,370 | CCCCCc1cnn2c(NCc3ccc(OC)cc3)nc(SC)nc12 |
54,044,421 | C=C(CCCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)NC(=O)OCC=O |
87,985,700 | CC(=O)Nc1nc(CCc2ccc(NC/C(N)=N/N)cc2)cs1 |
86,635,768 | COC(=O)Nc1cc(C(/C=C/c2c(OC)cc(OC)cc2OC)S(=O)(=O)C(/C=C/c2c(OC)cc(OC)cc2OC)c2ccc(OC)c(NC(=O)OC)c2)ccc1OC |
122,463,991 | CCN1CCc2c1ccc1c2-c2ccc3ccccc3c2C1 |
57,044,425 | CCC1CC(CC)C(CC)C1 |
170,426,460 | CC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(C#CC3CCN(C)CC3)c2cc1C(N)=O |
69,357,969 | CCN(CC)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1 |
125,955,729 | Cc1cc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(c4ccc5c(c4)OCO5)C3=O)c2C)ccc1Br |
124,375,799 | O=C(Cc1ccccc1)N[C@@H](O)C(=O)c1ccccc1 |
125,887,240 | CCOC(=O)c1ccc(NC(=O)/C(C#N)=C/c2cc(Br)c(Cc3cccc(F)c3)c(OCC)c2)cc1 |
89,493,291 | CCC(O)(F)C(O)F |
139,666,588 | CCCCCCCCCCCCC(CCCCCCCCCCCC)C(=O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](COCC(=O)O)OC[C@@H]1NC(=O)C[C@H](O)CCCCCCCCCCC |
81,932,209 | CC(O)CNC(=O)C1CCC(F)(F)CC1 |
138,593,195 | c1ccc(-c2ccc(-c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc(-c4ccc(-c5ccc(-c6ccc(-c7ccc(-c8nc(-c9ccc(-c%10ccccc%10)cc9)cc(-c9ccc(-n%10c%11ccccc%11c%11ccccc%11%10)cc9)n8)cc7)cc6)cc5)cc4)n3)cc2)cc1 |
158,291,539 | Cc1ccc(C(C)(C)c2ccc(C)c(C)c2)cc1C.Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1.Cc1ccc(C(C)(C)c2cccc(C(C)(C)C3CCC(C)CC3)c2)cc1.Cc1ccc(C2(c3ccc(C)c(C)c3)c3ccccc3-c3ccccc32)cc1C.Cc1ccc(C2(c3ccc(C)cc3)CCCCC2)cc1 |
21,531,277 | CCC(C)c1cc([N+](=O)[O-])cc(C(C)C)c1CCl |
92,322,725 | CCc1ccc(N[C@H](c2nnc(-c3ccccc3)o2)c2ccc(F)cc2Cl)cc1 |
139,713,472 | COc1ccc(C2(OC(N)=O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1 |
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