CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
22,098,069 | O=c1cc(-c2ccccc2)cc(-c2ccccc2)n1OS(=O)(=O)c1ccc(Cl)cc1 |
21,734,548 | CCC(=O)Nc1ccc(C(=O)Oc2cc(Cl)cc(Cl)c2)cc1 |
168,199,263 | Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1ccc(C#CC2CCN(CC3CCN(C(=O)C4CCN(c5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)N(C)C5=O)CC4)CC3)CC2)c2ccccc12 |
66,860,723 | CCNC(=O)N(C)C1CCC1 |
54,487,879 | CCc1nn(C2CCC2)c2cc(C3(C#N)CCC(C(=O)OC)CC3)ccc12 |
499,870 | C=C(C)CN1C[C@@H](C)O[C@@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)[C@@]34C(=O)O)[C@@H](O)C1 |
9,906,918 | C#CCC(C(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(OC)OC |
169,863,953 | [H]/N=C(\SC)c1ccc2c(c1)CC[C@H]([C@](C)(OC)C(C)=O)O2 |
126,200,612 | COc1cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2 |
157,701,622 | O=C1Nc2cn(C3CCNCC3)nc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2 |
97,116,463 | COCC[C@@]1(C(=O)O)CCCN(c2cc(COC)ncn2)C1 |
126,504,494 | Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CNC(CC(=O)NC(=O)C3CC3)C[C@H]2c2ccc(Cl)c(Cl)c2)oc1Cl |
171,093,073 | C=CC(=O)N1CC(c2cc3ccc(C(F)(F)F)cn3n2)C1 |
137,057,151 | O=C(Nc1cncc(-c2cnc3n[nH]c(-c4nc5nccc(-c6cc(O)cc(F)c6)c5[nH]4)c3c2)c1)C1CCCCC1 |
158,047,676 | CCCCCOC(=O)c1cccc(C(=O)O)c1C(=O)O |
40,887,041 | CC1(C)COc2cc(NC(=O)COc3ccccc3)ccc2NC1=O |
57,871,351 | CCN1C[C@H]2C[C@]2(c2ccc(Cl)c(Cl)c2)C1 |
21,739,391 | O=C(NCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)C1=CC=CCC1=S |
98,388,664 | CCc1ccc(NC(=O)[C@@H]2S/C(=N\c3ccc(C)c(C)c3)C(C(=O)Nc3c(C)cccc3C)=C2N)cc1 |
124,977,115 | Cc1ccnc([C@H]2CCN(C(=O)c3ccc(-n4cccn4)nc3)C2)n1 |
169,565,603 | c1ccc(-c2cc(-c3cccnc3-c3ccc4c(c3)C3(c5ccc(-c6ccc(-c7cc(-c8ccc(-c9ccc%10c(c9)C9(c%11ccccc%11S%10)c%10ccccc%10-c%10ccccc%109)o8)nc(-c8ccccc8)n7)cc6)cc5S4)c4ccccc4-c4ccccc43)nc(-c3ccccc3)n2)cc1 |
68,837,940 | O=C(O)C1=C(C(=O)Nc2ccc(-c3ccsc3)cc2F)CCC1 |
160,088,149 | ClCCBr.FC1(F)Oc2ccc(C3(Cl)CC3)cc2O1.FC1(F)Oc2ccc(CCl)cc2O1.N#CCc1ccc2c(c1)OC(F)(F)O2.O=C(Cl)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.O=C(O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.O=C(O)c1ccc2c(c1)OC(F)(F)O2.OCc1ccc2c(c1)OC(F)(F)O2.[O-][S+](Cl)Cl |
87,551,944 | CNc1ccc(C(F)(F)F)cc1C=O |
163,766,607 | CC1=C(C=O)[C@@H](OCCO)CCC1 |
141,363,188 | CC(F)OC(=O)OC(C)C(C)F |
139,871,949 | COCc1ccc(-c2ccc3c(F)c(CCc4cc(F)c(Cl)c(F)c4)ccc3c2)c(F)c1 |
161,935,511 | COc1ccc(C2OC[C@@H]3C[C@@H](n4ccc5c(C)ncnc54)[C@H](O)[C@@H]3O2)cc1.Cc1ncnc2c1ccn2[C@@H]1C[C@@H](CO)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@@H](CO)[C@H]2OC(C)(C)O[C@H]21.Cc1ncnc2c1ccn2[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@@H](COS(N)(=O)=O)[C@H]2OC(C)(C)O[C@H]21.NS(=O)(=O)Cl |
69,619,341 | CC1CC2CCN1C[C@@H]2NC(=O)n1ccc(Cl)c1 |
58,314,514 | N#Cc1ccc(C2CCN(c3nc(NC4CC4)n4ncc(/C=C5\CC(=O)NC5=O)c4n3)CC2)cc1 |
71,853,393 | CN(C)c1nc(Cn2cc(C(F)(F)F)ccc2=O)ns1 |
143,871,688 | CC(=O)C1CCC1.CCCC |
132,127,997 | Cc1[nH]nc2c1CCC21CCCCC1 |
1,272,542 | Cc1cccc(N2C[C@@H](C(=O)Nc3sc4c(c3C#N)CCCC4)CC2=O)c1C |
20,259,228 | CCCCCCCOc1cc2sc(C(=O)O)cc2cc1OC |
11,014,877 | CC1=C(/C=C/C(C)=C\C=C\C(C)=C\CO[Si](C)(C)C(C)(C)C)C(C)(C)CCC1 |
25,118,214 | CCCN1CC(=O)N2C(Cc3c([nH]c4ccc(OC)cc34)[C@H]2c2ccccc2)C1=O |
72,868,573 | CCCCn1nc(C)nc1-c1cccc(CN(C)C)c1 |
95,078,881 | Cc1ccc(S(=O)(=O)N2CCCCC[C@H]2c2ccccc2Cl)cc1 |
87,644,759 | N#Cc1c(Cl)ncnc1Nc1ccc(N2CCOCC2)cc1 |
160,514,066 | CC.CC.CC.COCCOCC(COCCCCC(=O)CCN1C(=O)CC(C)C1=O)OCCOC.COCCOCC(COCCOCC(COCCCNC(=O)CCN1C(=O)CC(C)C1=O)OCCOCC(COCCOC)OCCOC)OCCOC.COCCOCCN(CC(=O)NCCCC(=O)CCN1C(=O)CC(C)C1=O)C(=O)COCCOC |
4,715,634 | Clc1ccc(COc2ccc(CNCc3ccccc3Cl)cc2)cc1 |
153,497,495 | Cc1ccc2c(c1)N(c1ccccc1)c1cc(C3CCCCC3)cc3c1B2c1cc(-c2ccc4ccccc4c2)ccc1N3c1ccccc1 |
139,703,845 | CCOC(=O)C(C)c1ccccc1-c1ccc(O)cc1 |
137,419,441 | CO[C@H](C)C[C@@H]1[C@@](C)(c2cc(OCC3CC3)ccc2F)N=C(N)C(C)(C)S1(=O)=O |
125,979,907 | Cc1ccc(/C=N\NC(=O)CN2C[C@H](c3ccccc3)CC2=O)o1 |
159,252,517 | CC1CCC(NC(=O)c2cc3nc(Cc4c(Cl)ccc(CNC(=O)C(C)(C)C)c4Cl)n(C)c3nc2N(C)Cc2nncn2C)CC1 |
59,918,138 | CC(=O)O[C@H]1CCC2c3ccc4c(c3CCC21C)CCC(=O)C4 |
57,002,449 | COCCOCN1Sc2ccccc2C(OC(=O)c2ccccc2)=C1c1nnc(-c2ccccc2)o1 |
41,736,178 | O=C(CNc1ccc(NC(=O)C2CC2)cc1)Nc1ccc(Cl)c(Cl)c1 |
140,198,704 | COc1ccc2c(OCCOc3ccccc3)c3ccccc3c(OCCOc3ccccc3)c2c1 |
89,578,373 | C=C1N=C(N)C=CN1[C@@H]1O[C@H](COP(=O)(O)OCCC)[C@H](O)C1(F)F |
19,093,694 | CCc1cc(N)c(C(=O)c2ccccc2)c(C)n1 |
58,611,545 | CCC1(COCOC)COC1 |
122,466,879 | Cc1ccc(-c2ccncc2)c(C)c1F |
134,157,267 | CC(=O)N1CCC[C@@H]1C(=O)Nc1cccc(C(=O)c2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1 |
19,889,170 | Cc1ccc(N(c2ccccc2)c2cccc(N(c3ccccc3)c3ccc(C)cc3)c2)cc1 |
156,927,037 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C |
153,359,449 | Cc1cc(F)c(C(=O)Nc2cccc(/C(=N/N)N(N)C(C)CO)n2)cc1/C(N)=C/C=N/C(C)C |
3,172,444 | Cc1ccccc1N(CC(=O)NC1CCCC1)C(=O)c1snc(C(N)=O)c1N |
25,686,946 | CCOC(=O)c1ccccc1NC(=O)CN[C@@H](C)c1ccccc1Cl |
25,053,323 | Cn1cnc(S(=O)(=O)N(CCCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCN(c3ncccn3)CC2)c1 |
100,729,319 | O=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)Nc1nc(-c2cccs2)cs1 |
135,202,351 | O=C1Nc2c(NCc3cnc[nH]3)cc(NS(=O)(=O)c3ccc(F)cc3F)cc2C12CCC2 |
142,038,743 | CCC(C)(C)C(O)C(=O)N1CCCC[C@H]1C(=O)NNC(=O)CCc1cc(OC)c(OC)c(OC)c1 |
170,325,885 | CCCCCCCCCCCCCCCC(O)C(NC(=O)CCCCCCCCCCCCC)C(O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
45,811,142 | CCN(CC)S(=O)(=O)NCc1ccc(N2CCCC2)nc1 |
44,354,001 | C[S+]([O-])c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1 |
5,890,052 | Cc1ccc(NC(=O)C(=O)N/N=C\c2ccc([N+](=O)[O-])cc2)cc1 |
156,292,743 | CCNC(=O)COc1cc2cc(Nc3nc(N4CCC(I)CC4)nc(CCNC(=O)COc4cc5cc(Nc6nc(N7CCC(CC)CC7)ncc6Cl)ccc5n(C)c4=O)c3Cl)ccc2n(C)c1=O |
88,829,103 | CCCCCCC/C(N)=N\C(=S)Nc1ccc(Cl)cc1 |
97,486,826 | CN(C)C(=O)C[C@@H]1C[C@H]2CN(CCOCc3ccccc3)C[C@H]2O1 |
68,816,385 | N[C@@H](Cc1cn(Cc2ccc(OC(F)(F)F)cc2)c2ccccc12)C(=O)OCl |
156,747,308 | CS(=O)(=O)/N=C1CCCN2C(=O)COc3ccc(Br)cc3C3CCC(CC3)O\C=C\12 |
161,617,195 | CNc1ccc(C/N=C(\N)N=C(N)N2CCC2)cc1 |
71,207,213 | CCC(=O)N1CC(NC)C[C@H]1COc1ccc(C(=O)O)cc1 |
71,282,585 | O=C1CCCCCCCC(N(c2ccccc2)c2ccccc2)O1 |
137,152,111 | COc1cccc(/C=N\NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)c1O |
78,384,828 | C=CCc1ccc(OC2OC(CO)C(O)C(O)C2O)c(O)c1 |
122,554,059 | COc1ccc(-c2ccc(C[C@H](N)C(=O)N(C(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)c3ccc4c(=O)[nH][nH]c4c3)cc2)c(C)n1 |
87,606,331 | CCOC(=O)C(C)(Cc1ccc(OCCC2CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)N2C)cc1)Oc1ccccc1 |
59,262,865 | O=C(c1cc2c(ccc3cnc(Nc4cccc(N5CCCCC5)c4)nc32)s1)N1CCNCC1 |
87,132,886 | O[C@H](c1cccc(Br)c1)C1CO1 |
68,723,631 | CC(C)(C)NS(=O)(=O)c1ccc(-c2nsc(N)n2)cc1 |
58,008,139 | COC(=O)C(=O)N(Cc1ccc(-c2ccccc2)cc1)c1ccc(C(C)(C)C)cc1 |
170,289,441 | CC(C)(C)c1ccc(-c2ccccc2N(c2ccc(-c3ccccc3)cc2)c2ccccc2-c2cccc3cccc(C4CCCCC4)c23)cc1 |
69,935,098 | CCOC(C)(Cc1ccc(OCCN2CCSc3ccccc32)cc1)C(N)=O |
26,526,118 | CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2CCc2sccc2C)cc1 |
95,982,408 | O=C(NCc1cccs1)C(=O)NC[C@@](O)(c1ccco1)C1CC1 |
676,181 | COc1ccc(NC(=O)COc2ccccc2OC)cc1 |
41,029,888 | N#Cc1ccccc1Sc1ccccc1C(=O)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 |
138,018,305 | CCC(CC)C(=O)N[C@@H]1CCCC[C@@H]1n1cc(C(=O)O)nn1 |
122,643,002 | NC1=C(NCCO)C(=O)NC(O)N1 |
97,455,205 | Cc1ccccc1[C@]1(O)CCN(C(=O)Nc2cnn(C)c2)C1 |
68,737,589 | Cc1cccc(F)c1C(C)(N)N |
126,429,519 | COc1cc2c(cc1NC(=O)N(C)CCC[C@H]1CCCO1)n(C)c(=O)n2C |
82,276,220 | Cc1cccc2c1NCCC2C(=O)O |
22,051,125 | Cc1cc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1-c1ccc2c(c1)N(C(N)=O)CN2C(=O)C(C)(C)O |
145,844,690 | O=C1OC2CN(OC1=O)C(Nc1ccc(Cc3ccc(OCCC4CCCC4)cc3)cc1)=N2 |
142,418,198 | C.CNC(=O)c1cc(C(=O)NC)n(Cc2cccc3[nH]ncc23)n1 |
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