CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
98,062,775 | Cc1ccc(C(=O)N2[C@@H]3CC[C@@H]2CC(O)(c2cccnc2F)C3)o1 |
71,924,487 | COc1ccc(CNC(C)(C)C(C)(C)CO)cc1O |
41,373,045 | O=C(Cc1csc(NC(=O)c2ccccc2)n1)NNC(=O)c1ccccc1O |
97,579,555 | C#CCOc1ccc(NC(=O)N(C)[C@@H]2CCN(C)[C@@H](C)C2)cc1 |
136,680,899 | Cc1nc2c(c(=O)[nH]1)CC[C@@H]1CN(Cc3cccc4nccnc34)C[C@H]21 |
7,123,784 | COc1ccc(-n2c(SCc3ccc(C)c(C)c3)nnc2C2CCCCC2)cc1 |
9,502,409 | O=C1CCC(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)=NN1 |
136,591,030 | C/N=C1/NC(N(C)CCc2ccc(C)[nH]2)=NC(C)N1 |
97,293,127 | CC(C)c1ccccc1[C@@H](O)c1cccn1C |
137,188,376 | CC(=O)N1c2ccccc2-c2c(=O)[nH]c(SCc3ccccc3Cl)n[n+]2[C@@H]1c1ccc(C)o1 |
67,292,387 | CCC(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@@]1(C(=O)NC(c2n[nH]c(=O)o2)C(C)CC)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1 |
86,775,234 | Cc1nc(C(C)(C)C)c(S(N)(=O)=O)s1 |
145,763,056 | CCOC(=O)COc1ccc(NC(=O)c2ccc(OCO)cc2)cc1 |
972,459 | Cn1nnnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 |
100,170,802 | CC[C@@H](Oc1ccc(C)cc1C)C(=O)NCCN1CCOCC1 |
69,539,225 | Cc1ccc(C2(CCCO[Si](C)(C)C(C)(C)C)CCc3ccc(Cl)cc32)cc1 |
70,946,326 | CC(CC(C)(CC(C)(C)C(=O)O)C(=O)O)c1ccc(C(C)CC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)O)C(=O)O)cc1 |
140,206,403 | O=S(=O)(NCCCc1ccccc1)Oc1cncc(-c2cc3ccc(Cl)cc3[nH]2)c1 |
21,880,143 | CCCO[Si](OCCC)(C1CCC(C)CC1)C1CCCC(C)(C)C1 |
129,552,868 | CCCCN1c2cccnc2-n2cccc2[C@@]12CCN(C(=O)c1cccc(C)n1)C2 |
124,248,819 | C[C@]1(F)C(=O)O[C@]1(c1cc(Cl)ccc1C(=O)O)[C@H](O)[C@H](O)c1cc(Cl)ccc1C(=O)O |
44,362,966 | C[C@@H]1[C@@H]2C3=CC=CC[C@H]3[C@H](Cc3ccccc32)N1C |
89,386,707 | C=C=C1CC(C2C=CC=CC2)OC1CCCO |
143,890,994 | O=C(N[C@@H](CCCCNc1ccccn1)c1cccc(C(F)(F)F)c1)c1cn[nH]c1 |
19,802,569 | COc1ccccc1N1CCN(CC(c2ccccc2)n2cnc(C)c2)CC1 |
125,608,163 | CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(I)cc1C(C)C |
118,107,922 | CCCn1cc(CN2C/C(=C/c3ccc(C(C)C)cc3)C(=O)/C(=C/c3ccc(C(C)C)cc3)C2)nn1 |
124,872,902 | O=C([C@@H]1CC=CCC1)N1CCC(N2CCc3cc(F)ccc32)CC1 |
100,794,063 | Cc1ccc(CN(CC(=O)N2CCOc3ccccc32)S(=O)(=O)c2ccc(Br)cc2)cc1 |
90,397,425 | CNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(OCCSC(C)=O)N(C)C)[C@H](O)C1(C)F |
88,619,373 | O=C(OC1CCCCC1[C@@H](C[N+](=O)[O-])c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1 |
1,387,974 | CN1CCN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C3CCCCC3)C2=O)CC1 |
59,440,700 | CC(C)(CCOC(=O)CCC(C)(C)OC(=O)CS)OC(=O)CS |
141,136,309 | CCCNC(=O)Oc1cccc([C@H](C)NC)c1 |
2,835,201 | CC(=O)N1c2ccccc2C(C)CC1(C)C |
21,843,101 | CCCCN1CCC(c2c[nH]c3ccc(NC(=O)c4ccccc4Cl)cc23)CC1 |
155,114,685 | CNc1cc2nc3c(cnn13)C(=O)CCC[C@H](C)C(C)OCc1ccc(OC)c(c1)N2 |
153,785,560 | CCN(CC)CCCCCCCCCCBr |
156,689,174 | FC(F)(F)c1cccc(C#CC2=C(C#Cc3cccc(C(F)(F)F)c3)C(F)(F)C(F)(F)C2(F)F)c1 |
57,811,031 | CCC(C)(C)C(=O)Oc1ccc(OCC(=O)OC(C(F)(F)F)C(F)(F)F)cc1 |
126,192,673 | CC(C)OC(=O)COc1ccc(/C=C2/SC(=O)N(C)C2=O)cc1 |
159,925,592 | CSc1ccc(Oc2ccc(SOON)cc2CN(C)CCO)cc1C.CSc1ccc(Oc2ccc(SOON)cc2CNCCO)cc1C |
69,943,250 | CC12CCC(C1)C(C)(C)C2(CCO)SCc1ccccc1 |
142,082,449 | CC1CC(=O)NN=C1c1ccc(NC(=O)Nc2cccc3ccccc23)cc1 |
154,657,788 | Cn1ccc(-c2nc(N)c(-c3cn(C(C)(C)c4ccccn4)nn3)nc2-c2ccc3n[nH]c(Cl)c3c2)n1 |
71,445,329 | Oc1ccc(O)cc1.c1ccc2nccnc2c1.c1ccc2nccnc2c1 |
89,143,084 | Cc1ccc2nc(Nc3ccc(-c4nnc5c(C(N)=O)cccn45)cc3)sc2c1 |
148,556,847 | O=c1cc(OC2CCN(c3ncc(I)cn3)CC2)c(C2C=N2)nn1-c1ccc(Cl)c(Cl)c1 |
11,960,234 | Cc1ccc(S(=O)(=O)Nc2nccnc2-c2ccc(CN(C)c3ccc(OC(F)(F)F)cc3)cc2)cc1 |
144,086,409 | CNC1CCC(C)N(C)C1 |
100,285,856 | CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccn(C(C)(C)C)c1 |
142,909,429 | CC.CCNC(=O)c1cccc2ccccc12 |
163,419,893 | C=C(C)C(=O)OC1(CC)C2CC3(O)CC4CC1C4(C2)C3 |
134,393,745 | c1ccc(-c2nc(-c3ccccc3)c3oc4ccc(-n5c6ccccc6c6c7c(ccc65)oc5ccccc57)cc4c3n2)cc1 |
67,769,243 | CCCCCCC(/C=C/C(=O)OC)CCCCCC1([N+](=O)[O-])CN=CN1 |
157,943,843 | O=C[C@H](Cl)[C@@H](O)[C@H](O)[C@H](O)CO.OC[C@H]1OC(O)[C@H](Cl)[C@@H](O)[C@@H]1O |
164,773,188 | C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2NC(=O)COc2ncnc(C(C)C)c2-3)[C@@H](C)C1 |
155,112,621 | CC/C=C(\N(C)C1=NC(c2ccc(F)cc2C#N)=CSC1)N1C=C(N2CCN(CC(=O)N3CCC3)CC2)C=CC1NC |
88,194,475 | CCCCCCCCCCCCCCCC(=O)C(CC)C(C(=O)[O-])[N+](C)(C)C |
136,969,572 | Cc1cn(-c2ccc(Cl)cc2-c2cc(=O)[nH]cn2)nn1 |
129,499,459 | CCOC[C@H]1CCCN1CCCN |
170,780,647 | COc1cc(OC)c(/C=N/C(C)(C)c2ccccc2)c(OC)c1 |
142,506,889 | COc1cc(CCN(C)C(C)=O)ccn1 |
137,106,179 | CCCCc1[nH]c(=O)c(-c2nnc(Cc3ccc(Cl)cc3)o2)c(O)c1-c1c(OC)cccc1OC |
343,685 | O=Cc1ccc([N+](=O)[O-])cc1C(=O)O |
58,169,182 | OC/C=C/c1cnc(-c2ccccc2)nc1Nc1cc(C2CC2)[nH]n1 |
46,039,298 | COc1ccccc1Cn1c(C(=O)N(C)Cc2ccccc2)cc2sccc21 |
1,923,573 | Cc1ccccc1NC(=O)/C(C#N)=C\c1cn(Cc2ccc(F)cc2)c2ccccc12 |
44,584,186 | CCCCCCCCCCCC[C@H](O)[C@@H](O)CCC1OC1CCC1OC1CCC(O)CCCCCC(O)CC1=CC(C)OC1=O |
88,849,974 | COc1ccc2c(c1)C=C(C=O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21 |
20,654,428 | N#Cc1c(F)cc(CCC2CCC(C=O)CC2)cc1F |
89,662,859 | O=C1CCCC(=O)C1C(=O)C1CC=C(C(F)(F)F)N=C1COCCO |
126,309,463 | CCOC(=O)[C@@H](C)Oc1c(I)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OCC |
118,372,687 | CC(=O)C(C)CCCCC(C)C(=O)OCCOCCOC(=O)C(C)CCCCC(C)C(C)=O |
42,081,263 | CC[C@@H]1SC(=S)N(CC(=O)Nc2ccc(Cl)cc2)C1=O |
138,652,013 | c1ccc(-c2ccccc2-c2c3ccccc3c(-c3ccc4c(c3)oc3ccccc34)c3ccc(-c4ccc5c(-c6ccc7c(c6)oc6ccccc67)c6ccccc6c(-c6ccccc6)c5c4)cc23)cc1 |
124,288,814 | CNC(=O)C[C@H](C)N(C)Cc1cc(=O)n2[nH]c(C)cc2n1 |
4,947,888 | CCCOc1ccccc1C(=O)NC1CCCCC1 |
135,249,184 | C=C/C(=C(C)\C(=C/Cc1ccc(OCCCN2CCOCC2)cc1F)C(=O)NCc1c(C)cc(C)[nH]c1=O)N(CC)C(=O)C1CCCC1 |
60,047,250 | CCCCNC(=O)OCc1ccccc1Cl |
170,657,797 | O=c1c2cc(F)cc([N+](=O)[O-])c2[nH]c2cnc(Br)nc12 |
87,580,729 | Cc1cccc(C2=CC(C)(Br)C(Br)C(C3=N[C@](C)(C[C@]4(C)[CH]OC(c5cc(C)cc(-c6cccc(C)c6)c5)=N4)[CH]O3)=C2)c1.[Ni].[Ni] |
158,609,964 | Cc1ccc(CC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1S(=O)(=O)N1CCOCC1.Cc1ccc(CC(=O)c2cnn(-c3ccccc3)c2C)cc1S(=O)(=O)N1CCOCC1.O=C(Cc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1cnn(-c2ccccc2)c1.O=C(Cc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.O=C(Cc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cn(-c2ccccc2)nc1-c1ccccc1.O=C(Cc1cccc(S(=O)(=O)N2C... |
140,713,275 | Nc1ccc(Cl)c(-c2cn(-c3ccccc3)c3ccccc23)n1 |
136,697,718 | CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccn1)C1=C(CC(C)(C)CC1=O)N2 |
170,205,191 | C=CN(c1nc(N)[nH]c(=O)c1NC)[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(OC)C2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(O)C2O)C(OC)[C@@H]1O |
98,908,294 | NC(=O)[C@@H]1C[C@H]2CC(=O)[C@H]1C2 |
167,255,120 | COC(CNC(=O)c1coc(C)n1)OC |
134,289,711 | Cc1cc2nc(-c3ccnc(-c4ccc5c(ccc(=O)n5C)c4)c3)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O |
89,439,801 | CCCCCCCCCCCCC1OCCCCO1 |
140,984,987 | COc1ccc2c(c1)S(=O)(=O)C=N2 |
22,648,940 | CCCCCSc1nc(N)c2sc(NCCOC)nc2n1 |
140,510,194 | CCCC(CCC)C(=O)NC(CSC)C(=O)NCC#N |
90,166,965 | Cn1ccc(-c2ccc(CN3Cc4ccnc(OCC5CCCO5)c4C3=O)cc2)n1 |
139,310,050 | C=C1C(CCC)OC2CCC(=O)O[C@@H]12 |
141,701,617 | CCCCCCCOc1ccc2c(Cl)c(OCCCCCCCCCl)ccc2c1 |
169,279,583 | Nc1n[nH]c2ccc([C@H]3[C@@H]4C5CCC(C5)[C@@H]4c4c(c(F)cc5[nH]ncc45)N3S(=O)(=O)C3CC3)cc12 |
136,936,390 | Fc1ccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)c(F)c45)nc23)cc1 |
57,280,001 | COCCOCC(=O)NCC(N)=O |
67,682,470 | COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)COc2c-3ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)c2F)[nH]1)C(C)C |
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