CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
70,820,887 | COCCN1CCN(c2nc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1 |
143,419,638 | CN(C)CCS[C@@H]1CC2=CC(=O)CCC2(C)C2=CC[C@@]3(C)C(CCC34CCC(=O)O4)C21 |
49,667,007 | CN(C(=O)Cn1cc(S(=O)(=O)N2CCCCC2)ccc1=O)c1ccccc1 |
123,496,846 | NC(N)=NCCCC(N)C(=O)NCC(=O)NC(CC(=O)NSS)C(=O)O |
41,370,879 | COc1ccc(S(=O)(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1 |
163,769,061 | CC=C(CCCl)CCCl |
118,726,770 | COc1c(C)cc(-c2ccc(F)cc2)cc1C(=O)NC1CCC(C)CC1 |
10,782,637 | Cc1ccccc1S(=O)(=O)N1C(=O)CN(c2ccccc2)C1=O |
20,598,407 | C#CC#CC#CC#CC#CC#CC#CC#CC#COc1ccc(B2OC(C)CC(CC(CC)OOCCC[N+](C)(C#CC#CC#CC#CC#CC#CC#CC#CC#C)C#CC#CC#CC#CC#CC#CC#CC#CC#C)O2)cc1 |
132,156,688 | CCN1C(=O)Cc2ccc(F)c(Br)c21 |
122,189,108 | O=C(Nc1ccc(NC2=NCCN2)cc1)c1ccc(NC2=NCCN2)c(Cl)c1 |
52,103,860 | N#C/C(=C\c1cn(CCOc2ccccc2Cl)c2ccccc12)C(=O)Nc1nc2ccccc2s1 |
100,608,721 | CCCCCNC(=S)Nc1ccc(C(=O)OCC)cc1C |
146,561,264 | O=C/C(=N\c1ccc(-c2nccs2)cc1)Nc1ccccc1 |
169,807,728 | O=C(CCS)NCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2/C=C\c2ccccc21 |
18,794,517 | O=C(NCCCCc1ccccc1)c1ccc2c(c1)CCC(CCN1CCC(c3ccccc3)CC1)C2=O |
2,123,169 | Cc1ccc(S(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)nc3sc4c(c23)CCC4)cc1C |
93,966,714 | CC(C)c1nnc(NC(=O)N(C[C@H]2CCOC2)C2CC2)s1 |
15,185,465 | COc1ccc(CSC(C)C)cc1 |
88,090,612 | Cc1cccc(C)c1CNc1cccn2c(C)c(CC(C)OC(=O)OC(C)Cc3nc4c(NCc5c(C)cccc5C)cccn4c3C)nc12.Cc1cccc(C)c1CNc1cccn2c(C)c(CO)nc12 |
130,218,836 | CC(=O)CC(NC(C)=O)C(=O)NCCN(C)C |
57,708,046 | Clc1ccccc1-c1nc2cccc(I)c2nc1CNc1ncnc2nc[nH]c12 |
68,813,503 | CC(=O)Nc1ccc(O)c(-n2nc(C(=O)OC(C)C)c(=O)n(Cc3ccc(Cl)cc3)c2=O)c1 |
170,604,521 | COc1ccc2cccc(CCN(C)C3CC3)c2c1 |
30,266,901 | CC(=O)Nc1ccc(NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1 |
91,328,880 | CC(C)(C)OC(=O)NCCc1cccc(NC(=O)NCCCCc2ccccc2)c1 |
70,584,690 | COc1cc(OC(=O)/C=C/C(=O)O)c2c(c1)[C@]13CCN[C@H](C2)[C@@H]1CC(C)(C)OC3 |
989,001 | CCOc1ccc(N2C[C@H](C(=O)Nc3ccc(Br)c(OC)c3)CC2=O)cc1 |
57,011,327 | CC(=O)c1c(C)nn(C(C)=O)c1C |
86,622,954 | CC(C)(C)[Si]OC(C)(C)c1cc(C=NO)ccc1Cl |
168,902,728 | C=NN=C.OCCc1ccccc1.[H]/N=C(N=C)/C(=C\NCNc1ccc2c(c1)C(C)(C)OC2=O)COCCCCCCCCCCNc1cccc2c1C(=O)N(NC(=O)CCCC=O)C2=O |
154,661,328 | CC(C)OCCCN1CCN(CCC(C)OCCN2CCC(O)CC2)CC1 |
16,192,345 | CC(c1ccon1)N(C)C(=O)CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1 |
140,363,385 | C=C=CC1Cc2ccccc2N1N1CC(CNC(C)=O)OC1=O |
88,923,852 | c1ccc(-c2cc(-c3ccc4c(c3)Sc3ccccc3S4)cc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)cc1 |
140,232,975 | CC=CC1(OS(=O)(=O)C(F)(F)F)C=Cc2ccccc2C1 |
149,470,313 | CC1(CS(=O)(=O)C2(CN3CCn4c(ccc(C(=O)NCc5ccc(Cl)cc5)c4=O)C3=O)CC2)COC1 |
1,510,924 | CC12CN3CC(c4ccccc4)(CN(C1)C3c1ccc(F)cc1)C2=O |
124,284,897 | Cc1cc(C)cc(Nc2cc(-c3ccncc3)nc(NC(C)C)n2)c1 |
145,328,751 | C#Cc1cc2cc(-c3cccc(C(=C)N(CCC)CCCC)n3)cnc2[nH]1.CC.CC |
28,570,722 | COc1ccc([C@H](C)NC(=O)COc2cc(C)cc(C)c2)cc1 |
158,361,399 | C=C1CCC(N2Cc3cc(C4CCN(CC5CCCCC5)CC4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(C4CCN(Cc5ccc(F)cc5)CC4)ccc3C2=O)C(=O)N1.COC1CCC(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1 |
169,032,805 | O=C(NC1COc2ccccc2-n2ccnc21)c1ncn(Cc2c(Cl)cccc2Cl)n1 |
159,880,063 | CC(=O)OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)SC(C)(C)C.CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1C(=O)CS[C@H]1C.COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)O.COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)SC(C)(C)C.C[C@@H]1SCC(=O)[C@H]1N.C[C@@H]1SCC(=O)[C@H]1NC(=O)OC(C)(C)C.C[C@H](SC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)C=[N+]=[N-].C[C@H]... |
171,343,336 | Cc1ccc(C(=O)OCCN(CCOC(=O)c2ccc(C)cc2)c2ccc(C(C3=C(O)c4ccccc4CC3=O)C3=C(O)c4ccccc4CC3=O)cc2)cc1 |
95,854,715 | Cc1cc(C[C@@H]2CCC[C@H]2NCc2cccs2)on1 |
160,274,727 | CC(C)(C)OC(=O)N1Cc2cc(N)ccc2C(C)(C)C1.CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4(C)C)nc2n1-c1cccc(C2(C#N)CC2)n1.CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4(C)C)nc2n1-c1cccc(C2(C#N)CC2)n1.CCn1c(=O)c2cnc(SC)nc2n1-c1cccc(C2(C#N)CC2)n1 |
125,482,933 | CCOC(=O)CN1CCN(c2ccc(C(C)C)cc2)CC1 |
6,160,075 | COc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)cc(I)c1OCCOc1ccccc1C |
89,194,294 | ClC1=CC=CC(Cl)C1CNc1n[nH]c2c1Cc1c(SCCCN3CCOCC3)cccc1-2 |
161,620,262 | Cc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)c3ccc(C)cc3)nn2)cc1 |
5,285,566 | Cc1ccc(NCN2C(=O)/C(=C\c3cccc(Cl)c3Cl)SC2=S)cc1C |
163,975,370 | Cc1ccc(CNC(=O)C2(C(F)(F)F)CC2)cc1Nc1nc2cc(C)c(N3CCOCC3)cc2n1C |
125,576,864 | O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@@H](c1ccc(F)cc1)[C@@H]1CCCN12 |
170,028,750 | C=C1NC(C)C2C1=CC13CCC2CC1C1(C)CCCC(N)(C(=C)P)C1CC3 |
87,806,947 | CCCCCCCCn1cc[n+](C)c1C(C)C |
165,346,978 | CCOC(=O)C(Cl)c1c(F)c(F)c(F)c(F)c1F |
134,588,901 | Nc1ncnc(N2CCN(C3COC3)CC2)c1F |
135,324,091 | COC(=O)[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2N(C)C(=O)n2ccc3c(N(C)[C@H]4CN(C(=O)CC#N)CC[C@H]4C)ncnc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |
145,337,705 | N#CC(C#N)=NOCCOc1ccc([N+](=O)[O-])cc1 |
95,981,127 | CC1CCN(C(=O)[C@@H]2CCCN(CCCCCn3cccn3)C2)CC1 |
12,329,443 | [N-]=[N+]=Nc1ccc(N2C(=O)N(c3ccc(N=[N+]=[N-])cc3)C2=O)cc1 |
71,706,278 | Cc1cc(C)nc(SCc2ccc(C(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)o2)n1 |
89,807,789 | COC(=O)N[C@H](C(=O)CN[C@@H](C)c1ncc(-c2ccc(OCC#Cc3cnc([C@@H](C)CNC(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)[nH]1)C(C)C |
163,824,105 | COC1C[C@H](C)C=C[C@@H]1C |
1,845,289 | CC[C@H](C)c1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2CC)cc1 |
134,314,811 | CCCC[C@H](CNC(C)=O)Nc1nc(Cl)nc2cc(F)ccc12 |
146,174,402 | CC[C@@H](C(=O)N1CCCC1)N1CC2(CCCN2C(=O)OC(C)(C)C)C1=O |
140,389,982 | COC(=O)c1ccc(C(=O)N(C)C2C(C)c3ccccc3C(C)C2C)cc1 |
139,550,262 | N#Cc1cc(C2NC(c3ccc(C4=CCCC=C4)cc3)N2C2C=CCCC2)c(N2C3=C(C=CCC3)C3CCC=CC32)cc1-n1c2ccccc2c2ccccc21 |
158,314,992 | CCCc1ccc(C(F)(F)F)cc1CC(=O)CCc1ccc(Oc2ccnc(C(=O)NC)c2)cc1 |
1,971,367 | CCCOP(=O)(OCCC)[C@H](Nc1ccccc1C(=O)O)c1ccccc1 |
68,247,887 | O=c1[nH]c2cc[nH]c(=O)c2c2cc(F)ccc12 |
89,271,564 | C=C/C=C(\C=C(/C)CNC1CCC(=O)CC1)c1ccncc1 |
63,123,898 | COc1ccc(S(=O)(=O)N2CCC(C)(C(=O)O)CC2)cc1 |
166,786,470 | COCCOCC(C)(C)C(=O)OCOP(=O)(COC[C@@H]1C[C@@H](O)[C@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)O1)OCOC(=O)C(C)(C)COCCOC |
46,833,532 | COc1ccc(-c2cncc(C#N)c2)n2nc(C3(C(=O)O)CC3)nc12 |
162,531,612 | Cc1ccc(Cc2nccs2)nc1[C@H]1CCC[C@@H](c2ccccn2)N1 |
118,294,061 | CCOc1cc(F)cc(-c2cc(C)nc([C@H]3CC[C@@]4(CCN(C)C4=O)N3)c2)c1 |
161,778,921 | CC(C)(C)c1cc(NC(=O)Nc2ccc(OCc3ccc4ccccc4c3)cc2)no1.CC(C)(C)c1cc(NC(=O)Nc2ccc(OCc3ccc4nonc4c3)cc2)no1 |
164,563,570 | NCc1ccc(CC(OC2C#CCCCCC2)C(N)=O)cc1 |
159,166,211 | CC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(F)c(F)c2)no1.CC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(F)c(F)c2)on1.CC(C)(CO)c1cc(NC(=O)[C@@H]2C[C@@H](O)CN2c2ccc(Cl)cc2)on1.COCC(C)(C)c1cc(NC(=O)[C@@H]2C[C@@H](O)CN2c2ccc(Cl)cc2)no1.COCC(C)(C)c1cc(NC(=O)[C@@H]2C[C@@H](O)CN2c2ccc(Cl)cc2)on1 |
100,280,597 | CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O |
155,370,377 | c1ccc(-n2c3ccccc3c3cc(-c4cc5cc(c4)-c4cccc(c4)-c4ccc(cc4)-c4cccc(c4)-c4ccc(c(-c6cc7ccc8ccc9nc8c7nc6c6ccc(cc6)c6ccc(cc6)c6ccc(cc6)c6cccc(c6)c6cc(-c7ccc8c(c7)c7c%10c%11ccccc%11n(-c%11ccccc%11)c%10ccc7n8-c7ccccc7)cc(c6)c6cccc(c6)c6ccc(cc6)c6cccc(c6)c6ccc(cc6)c6ccc9cc6)c4)-c4ccc6ccc7ccc(nc7c6n4)-c4ccc(cc4)-c4cccc(c4)-c4ccc(... |
88,141,335 | C=C1CN=C(N)C(n2c(C3CC3)ccc(NS(=O)(=O)CC3CCCCC3)c2=O)=C1CC(=O)NO |
53,507,548 | Cn1ncc2c(Nc3cccc(N4CCCC4)c3)ncnc21 |
161,625,567 | CCOC(OCC)[SiH2]CCCSCCC[SiH2]C(OCC)OCC |
170,554,607 | COc1ncc(-c2cc(OCCCc3ccc(C(=O)Nc4ccccc4NC(=O)OC(C)(C)C)cc3)c3ncnc(C)c3c2)cc1F |
156,026,028 | O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(-c2ccc[nH]c2=O)cc1 |
17,023,881 | O=C(NCc1ccc(F)cc1)c1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)cc1 |
166,940,131 | CC1(C)CCn2nc(-c3ccccc3F)c(C(=O)N[C@H]3N=C(c4ccccc4)c4cccc(F)c4NC3=O)c2O1 |
129,505,478 | N#C[C@@H](c1cccnc1)N1CC(O)C1 |
477,261 | C1CCC([C@H]2CN3C(=NC[C@@H]3C3CCCCC3)N2CCC23CC4CC(CC(C4)C2)C3)CC1 |
58,292,621 | CCOC(=O)CC1OB(O)c2cc(Oc3nnc([N+](=O)[O-])s3)cc(C)c21 |
118,041,946 | COC(=O)Oc1ccc(C(=O)Oc2cc(OC(=O)c3ccc(OC(=O)OC)cc3)cc(OC(=O)c3ccc(OC(=O)OC)cc3)c2)cc1 |
162,244,143 | CC(C)(C)OC(=O)N1CCN(c2ccncc2NC(=O)c2nc(Br)cs2)CC1.COc1ccc2c(c1)C(=O)N(c1csc(C(=O)Nc3cnccc3N3CCN(C(=O)OC(C)(C)C)CC3)n1)C2 |
72,721,937 | CC(Nc1nc(N(C)C)nc2c1cnn2Cc1ccccc1)c1ccccc1 |
58,672,986 | C[C@@H](CCCC(C)(C)O)C1CCC2/C(=C/C=C3C[C@@H](O)C(CCO)[C@H](O)C3)CCCC21C |
137,534,682 | CCCOC1CC(F)(F)C1 |
20,651,153 | O=C1c2ccc(S(=O)(=O)O)cc2C(=O)C1c1ccc2ccccc2n1 |
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