smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CN(C[C@@H](O)CC(=O)O)[C@@H]1CCCC12CCC2 | 2,005,623,667 | [C][N][Branch1][N][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@@H1][C][C][C][C][Ring1][Branch1][C][C][C][Ring1][Ring2] |
O=C(CSc1nncs1)NCc1cc(F)c(N2CCOCC2)c(F)c1 | 837,707,316 | [O][=C][Branch1][#Branch2][C][S][C][=N][N][=C][S][Ring1][Branch1][N][C][C][=C][C][Branch1][C][F][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=C] |
C=C[C@](C)(O)CC(=O)NC1(CNC(=O)c2c[nH]c(C)cc2=O)CCC1 | 1,064,356,065 | [C][=C][C@][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][C][C][=C][C][Ring1][#Branch1][=O][C][C][C][Ring1][S] |
C=C/C(C)=C/CC(=O)NC[C@@]1(C)CCN(C(=O)c2ccncc2)C1 | 1,358,808,695 | [C][=C][/C][Branch1][C][C][=C][/C][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=C] |
COc1ccnc([C@H](O)C(=O)CCCF)c1 | 2,211,985,141 | [C][O][C][=C][C][=N][C][Branch1][=N][C@H1][Branch1][C][O][C][=Branch1][C][=O][C][C][C][F][=C][Ring1][=C] |
Cn1cnc2c([C@@H](OCCCN)C(F)(F)Br)cccc21 | 2,293,191,752 | [C][N][C][=N][C][=C][Branch1][P][C@@H1][Branch1][=Branch1][O][C][C][C][N][C][Branch1][C][F][Branch1][C][F][Br][C][=C][C][=C][Ring1][S][Ring2][Ring1][Ring1] |
O=C(CN1CCOCC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3ccnc4ccccc34)C[C@@H]21 | 1,786,724,624 | [O][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][Branch1] |
Cc1ccoc1C(=O)NCCCN(C)C(=O)c1c(C(C)C)n[nH]c1C | 1,293,952,649 | [C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][NH1][C][=Ring1][Branch2][C] |
O=C(c1ccc(Cl)c(Br)c1)N1CC[C@H]2CNC[C@H]21 | 236,067,668 | [O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][Branch2][N][C][C][C@H1][C][N][C][C@H1][Ring1][Branch1][Ring1][Branch2] |
CCn1cnc(C(=O)N2C[C@H](NCCCc3ccsc3)C[C@H]2C)c1 | 1,717,825,577 | [C][C][N][C][=N][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@H1][Branch1][N][N][C][C][C][C][C][=C][S][C][=Ring1][Branch1][C][C@H1][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] |
NC1CC2(CC[C@@H]2N2C[C@@]3(CO)CC[C@H]2C3)C1 | 2,299,778,553 | [N][C][C][C][Branch2][Ring1][Branch1][C][C][C@@H1][Ring1][Ring2][N][C][C@@][Branch1][Ring1][C][O][C][C][C@H1][Ring1][Branch2][C][Ring1][#Branch1][C][Ring1][S] |
CC[C@H](C)c1ccc([C@H](NC(=O)C(=O)Nc2cc(F)c(F)c(F)c2)c2cccs2)cc1 | 522,043,215 | [C][C][C@H1][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][#Branch1][C@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][O] |
C[C@H]1C(=O)Nc2cc(C(=O)NNc3ccnc4cc(Cl)ccc34)ccc2N1C | 750,234,050 | [C][C@H1][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Branch1][N][Ring2][Ring1][#Branch2][C] |
O=C(NCC1CSC1)c1c[nH]c2nccc-2c1 | 616,071,150 | [O][=C][Branch1][=Branch2][N][C][C][C][S][C][Ring1][Ring2][C][=C][NH1][C][=N][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2] |
COc1cc(C)cc(C)c1N(C)C(=O)CCN | 105,913,272 | [C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N] |
CCC/C=C\[C@@H](O)C(=O)Nc1ccc2ccn(CCN(C)C)c2c1 | 1,147,383,122 | [C][C][C][/C][=C][\C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][Ring1][#Branch2][=C][Ring1][=C] |
CO[C@@H](CCNC(=O)NC[C@@H](C)c1nc(C)cs1)C(F)(F)F | 345,043,081 | [C][O][C@@H1][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
Cc1nnc(N2CCC[C@H]2Cc2cccs2)n1CCOc1ccc(S(C)(=O)=O)cc1 | 1,707,905,463 | [C][C][=N][N][=C][Branch1][S][N][C][C][C][C@H1][Ring1][Branch1][C][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][S][C][C][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] |
CCOC(=O)c1cnc(C)c(C(=O)OC/C=C/Br)c1 | 813,936,613 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][C][Branch1][#Branch2][C][=Branch1][C][=O][O][C][/C][=C][/Br][=C][Ring1][=C] |
CN(C[C@H]1CCCCN1)[C@@H]1[C@H]2[C@@H]3C[C@@H]4[C@H]([C@H]23)[C@@H]41 | 2,026,824,478 | [C][N][Branch1][#Branch2][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C@@H1][C@H1][C@@H1][C][C@@H1][C@H1][Branch1][=Branch1][C@H1][Ring1][=Branch1][Ring1][Branch1][C@@H1][Ring1][Ring2][Ring1][Branch2] |
COC(=O)NCC(=O)NC/C=C/CNC(=O)Cn1ccnc1C | 1,533,398,303 | [C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][C] |
C[C@@H]1OCC[C@@H]1[C@H](O)c1cccc(O)c1 | 1,928,476,943 | [C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][C@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] |
Cc1nsc2ncnc(N[C@@H]3[C@@H]4CNC[C@@H]43)c12 | 2,010,999,143 | [C][C][=N][S][C][=N][C][=N][C][Branch1][N][N][C@@H1][C@@H1][C][N][C][C@@H1][Ring1][Branch1][Ring1][=Branch1][=C][Ring1][S][Ring1][=N] |
CC(C)(C)OC(=O)NC[C@]12CC[C@H]1CCN2C(=O)C[C@@H](c1ccccc1)N1CCOC1=O | 1,618,489,710 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@][C][C][C@H1][Ring1][Ring2][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][Ring1][Branch1][=O] |
COCCN(CC(=O)O)[C@@H]1[C@@H](C)CCC[C@H]1C | 252,177,103 | [C][O][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch1][C][C][C][C][C][C@H1][Ring1][#Branch1][C] |
C[C@@H]1CN(C(=O)C[C@@H]2CCOC2)[C@H](C)C[C@H]1O | 1,944,348,018 | [C][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][C@@H1][C][C][O][C][Ring1][Branch1][C@H1][Branch1][C][C][C][C@H1][Ring1][#C][O] |
C[C@]1(C(=O)NCCNC(=O)c2ccc(Cl)cc2)CCN(C(=O)OCc2ccccc2)C1 | 1,540,714,463 | [C][C@][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=C] |
Cc1ncn(C)c1CNC[C@H]1CCCC[C@H]1N | 2,302,799,468 | [C][C][N][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][N][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N] |
O=C1[C@@H](CN2CCC=C[C@@H]2CO)CCC1(F)F | 2,011,270,164 | [O][=C][C@@H1][Branch1][N][C][N][C][C][C][=C][C@@H1][Ring1][=Branch1][C][O][C][C][C][Ring1][=C][Branch1][C][F][F] |
COC[C@H](C)NC(=O)NC(=O)CN(C)[C@@H](C)c1ccc(N2CCCS2(=O)=O)cc1 | 485,835,770 | [C][O][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][=C][Ring1][=N] |
COc1cc([C@@H]2N[C@@H](C(F)F)CCO2)cc(Br)c1O | 1,918,584,979 | [C][O][C][=C][C][Branch1][S][C@@H1][N][C@@H1][Branch1][=Branch1][C][Branch1][C][F][F][C][C][O][Ring1][=Branch2][=C][C][Branch1][C][Br][=C][Ring1][S][O] |
C=C(C)CN1C[C@H]2[C@@H](C1)OCCN2C(=O)Cn1ncc2cccnc21 | 1,083,147,271 | [C][=C][Branch1][C][C][C][N][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2] |
CC(C)(C)OC(=O)N1CCC[C@@H](CC(=O)NCC(=O)C(C)(C)C)C1 | 497,089,443 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][P] |
Cc1cc(CC(=O)N2CCC(=O)[C@H](C)C2)c(C)n1-c1ccc(Cl)cc1 | 1,639,222,033 | [C][C][=C][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][Ring1][Branch2][=C][Branch1][C][C][N][Ring1][P][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
CC(F)(F)C(C)(C)C[C@H](O)[C@@H]1COCCO1 | 697,149,155 | [C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C@@H1][C][O][C][C][O][Ring1][=Branch1] |
COC(=O)c1cnc([C@@H]2CCN(C(=O)c3cc4c(cc3Br)OCO4)C2)s1 | 1,652,987,253 | [C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][#C][C@@H1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][O][C][O][Ring1][Branch2][C][Ring1][P][S][Ring2][Ring1][=Branch1] |
C[C@@H](CCNC(=O)[C@H]1CCCN(C(N)=O)C1)Nc1cnc(C#N)cn1 | 1,099,591,633 | [C][C@@H1][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][N][C][=C][N][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2] |
CC1(C)[C@@H](NC(=O)C(C)(C)C(C)(F)F)C[C@H]1O | 334,653,944 | [C][C][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][F][F][C][C@H1][Ring1][#C][O] |
Cc1ccc(COCC(=O)N2C[C@@H](C)O[C@@H](C(F)(F)F)C2)cc1 | 621,895,030 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][O][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][C][=C][Ring2][Ring1][=Branch1] |
O=C(NC[C@@]12CCCO[C@@H]1CCN(C(=O)[C@H]1CCOC1)C2)c1cn2cc(F)ccc2n1 | 1,779,031,567 | [O][=C][Branch2][Ring1][=C][N][C][C@@][C][C][C][O][C@@H1][Ring1][=Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][O][C][Ring1][Branch1][C][Ring1][P][C][=C][N][C][=C][Branch1][C][F][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2] |
C[C@H]1CN(C(=O)C2(n3cnnn3)CCOCC2)C[C@]1(C)CO | 620,439,753 | [C][C@H1][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][C][O][C][C][Ring1][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C][O] |
Cc1n[nH]c(S[C@H](C)CNC2CC2)n1 | 53,647,533 | [C][C][=N][NH1][C][Branch1][=N][S][C@H1][Branch1][C][C][C][N][C][C][C][Ring1][Ring1][=N][Ring1][=N] |
C[C@H]1CN(C(=O)[C@@H]2Cc3ccc(F)cc32)C[C@]2(CCO[C@H](C)C2)O1 | 684,678,246 | [C][C@H1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][=Branch2][C][C@][Branch1][O][C][C][O][C@H1][Branch1][C][C][C][Ring1][#Branch1][O][Ring2][Ring1][#Branch1] |
NC[C@@H]1C[C@@H]1CCNC[C@H]1COCCC1(F)F | 2,299,403,433 | [N][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][N][C][C@H1][C][O][C][C][C][Ring1][=Branch1][Branch1][C][F][F] |
COc1cc(OC)c2cncc(C(=O)O)c2c1 | 77,259,441 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch2][=C][Ring1][#C] |
COC(=O)c1cc(NC(=O)c2c(-c3cccc(Cl)c3Cl)noc2C)cc2[nH]ccc12 | 425,977,080 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=N][O][C][=Ring1][=N][C][=C][C][NH1][C][=C][C][Ring2][Ring1][#Branch2][=Ring1][Branch1] |
COc1ccccc1C1(C(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)CC1 | 1,889,412,300 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][P][O][C][C][#C][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][#Branch1] |
CCc1nc(C(=O)N2CC[C@H]3NCC[C@@H]3C2)co1 | 335,423,611 | [C][C][C][=N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C@H1][N][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch2][=C][O][Ring1][S] |
CCc1ccc(CN(C)C(=O)CN2CCC(C(=O)N3CCC(C(N)=O)CC3)CC2)cc1 | 61,306,520 | [C][C][C][=C][C][=C][Branch2][Ring2][=Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][C][Ring1][P][C][=C][Ring2][Ring1][=N] |
O=C1C[C@]2(CCCN(C(=O)/C=C/c3ccncn3)C2)Oc2ccccc21 | 862,791,105 | [O][=C][C][C@][Branch2][Ring1][Branch2][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=N][C][=N][Ring1][=Branch1][C][Ring1][S][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2] |
C[C@@H]1[C@H](C(F)(F)F)CCCN1C(=O)c1cccc2c1CCCN2C(=O)OC(C)(C)C | 779,100,047 | [C][C@@H1][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@@H]1CNCC[C@@H]1OC(=O)N1C[C@H]2CC[C@H]2C1 | 1,944,381,897 | [C][C@@H1][C][N][C][C][C@@H1][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][C@H1][C][C][C@H1][Ring1][Ring2][C][Ring1][#Branch1] |
C=CCCO[C@H](C)C(=O)N1CCNC(=O)[C@H]1c1ccccc1F | 378,649,949 | [C][=C][C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C@H1][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
COC1(C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)CCC1 | 781,731,811 | [C][O][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][#N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][C][C][Ring2][Ring1][Ring1] |
CCN(CC)S(=O)(=O)c1cc(C(=O)N(C)[C@@H](C)CS(=O)(=O)CC)ccc1OC | 497,942,877 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Ring2][Ring1][C][O][C] |
C=Cc1ccc(C(=O)NCC2CC(NC(=O)C3(C(F)F)CC3)C2)cc1 | 1,449,505,857 | [C][=C][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][F][F][C][C][Ring1][=Branch1][C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] |
O=C(c1cc(O)nc(O)n1)N1CCCC2(CCN(C(=O)c3cnn4c3CCC4)CC2)C1 | 1,810,889,619 | [O][=C][Branch1][#C][C][=C][C][Branch1][C][O][=N][C][Branch1][C][O][=N][Ring1][Branch2][N][C][C][C][C][Branch2][Ring1][#Branch2][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=N][N][C][=Ring1][Branch1][C][C][C][Ring1][Branch1][C][C][Ring1][S][C][Ring2][Ring1][Branch1] |
O=C(Cc1ccc(F)cc1)NCC=CCO | 1,911,770,235 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][=C][C][O] |
Cc1cnc(C)c([C@H](C)N[C@@H]2C[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]32)n1 | 2,314,975,900 | [C][C][=C][N][=C][Branch1][C][C][C][Branch2][Ring1][S][C@H1][Branch1][C][C][N][C@@H1][C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Ring1][N][Ring1][=C][=N][Ring2][Ring1][Branch2] |
CN1C(=O)C[C@H](C(=O)N2CCC(NC(=O)Nc3ccc(F)cc3)CC2)[C@H]1c1ccnn1C | 431,826,765 | [C][N][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P][C@H1][Ring2][Ring1][=Branch2][C][=C][C][=N][N][Ring1][Branch1][C] |
COCC[C@@H](C)NCc1nc(OC)c(C)s1 | 2,208,479,484 | [C][O][C][C][C@@H1][Branch1][C][C][N][C][C][=N][C][Branch1][Ring1][O][C][=C][Branch1][C][C][S][Ring1][Branch2] |
CC[C@H]1CCN(C[C@H]2CCCNC2)[C@@H]1C(=O)O | 2,022,724,265 | [C][C][C@H1][C][C][N][Branch1][#Branch2][C][C@H1][C][C][C][N][C][Ring1][=Branch1][C@@H1][Ring1][N][C][=Branch1][C][=O][O] |
CCCCCC(=O)N1CC[C@@](C)(NC(=O)c2ncoc2C2CC2)C1 | 1,358,806,377 | [C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][Ring1][P] |
CCc1ccc(N[C@@H](C)C2CCN(S(C)(=O)=O)CC2)cc1OC | 926,540,690 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C@@H1][Branch1][C][C][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][O][C] |
O=C(NC1CC(N2CCC(C(F)(F)F)CC2)C1)c1nn(-c2cccc(F)c2)cc1O | 573,945,499 | [O][=C][Branch2][Ring1][=N][N][C][C][C][Branch2][Ring1][Ring1][N][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch2][C][Ring1][=C][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][N][O] |
COc1ccc([C@H](NC(=O)N[C@@H](C[C@H]2CCOC2)c2ccccc2)c2ccc(F)cc2)cc1 | 511,392,408 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C@H1][C][C][O][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#C] |
C[C@@H]1CNCCCN([C@H](C)CC[S@@](C)=O)C1 | 230,110,711 | [C][C@@H1][C][N][C][C][C][N][Branch1][N][C@H1][Branch1][C][C][C][C][S@@][Branch1][C][C][=O][C][Ring1][#C] |
CCN([C@@H]1CCN(Cc2ccccc2)C1)[C@@]1(C(=O)O)CN(C(=O)OC(C)(C)C)C[C@H]1C | 2,305,801,703 | [C][C][N][Branch2][Ring1][Ring1][C@@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][#C][C] |
NC[C@H](CCNCCCCF)C1CC1 | 700,695,162 | [N][C][C@H1][Branch1][=Branch2][C][C][N][C][C][C][C][F][C][C][C][Ring1][Ring1] |
CN[C@@H]([C@@H](C)c1ccncc1Br)C12COCC(C1)C2 | 2,273,109,640 | [C][N][C@@H1][Branch1][=C][C@@H1][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][Br][C][C][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][#Branch1] |
O=C(Nc1nc(C(F)(F)F)cs1)C(=O)N(CC1CC1)C1CCC1 | 342,267,015 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][C][C][Ring1][Ring2] |
CC(C)Oc1cnc([C@H](O)[C@H]2C[C@H](NC(=O)OC(C)(C)C)C2)nc1 | 2,001,199,588 | [C][C][Branch1][C][C][O][C][=C][N][=C][Branch2][Ring1][O][C@H1][Branch1][C][O][C@H1][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][N][=C][Ring2][Ring1][Ring2] |
O=C(Cn1cccn1)N1CCO[C@]2(CCN(C(=O)C3(c4ccc(F)c(F)c4)CC3)C2)C1 | 1,780,923,707 | [O][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][O][C@][Branch2][Ring2][Ring2][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring1][O][C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1] |
Cc1nc([C@H]2CCCOC2)sc1C(=O)O[C@H](C(N)=O)c1cccc(Br)c1 | 796,235,943 | [C][C][N][=C][Branch1][=Branch2][C@H1][C][C][C][O][C][Ring1][=Branch1][S][C][=Ring1][O][C][=Branch1][C][=O][O][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] |
CCOC(=O)[C@@]1(CC2(O)CCC2)CCCCN1 | 722,713,297 | [C][C][O][C][=Branch1][C][=O][C@@][Branch1][O][C][C][Branch1][C][O][C][C][C][Ring1][Branch1][C][C][C][C][N][Ring1][N] |
CC(C)(C)OC(=O)NC[C@@](O)(c1ccnn1-c1ccccc1)C1CC1 | 1,919,947,243 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@][Branch1][C][O][Branch1][S][C][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
Cn1c(=O)c(C(=O)N2CCCC[C@@H]2c2cc(NC(=O)c3cn[nH]c3)n[nH]2)nc2ccccc21 | 1,818,232,641 | [C][N][C][=Branch1][C][=O][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][=N][NH1][Ring1][=N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][S] |
O=C(NC[C@@H]1CCCN(c2nccn3cnnc23)C1)N1CCS(=O)(=O)[C@@H]2CCCC[C@@H]21 | 431,682,339 | [O][=C][Branch2][Ring1][#Branch2][N][C][C@@H1][C][C][C][N][Branch1][=C][C][=N][C][=C][N][C][=N][N][=C][Ring1][=Branch2][Ring1][Branch1][C][Ring1][#C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][N] |
CCn1cc(CN[C@H](C)CCNC(=O)C(C)(C)C(N)=O)nn1 | 1,266,152,696 | [C][C][N][C][=C][Branch2][Ring1][#Branch2][C][N][C@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][N][=O][N][=N][Ring2][Ring1][Ring2] |
C[C@H](NCc1cn[nH]c1C(=O)O)C1CCCC1 | 310,151,651 | [C][C@H1][Branch1][#C][N][C][C][C][=N][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1] |
CN(CCN[C@@H]1CCOC1)[C@@H]1CC(C)(C)[C@@H]1OCc1ccccc1 | 2,250,637,154 | [C][N][Branch1][O][C][C][N][C@@H1][C][C][O][C][Ring1][Branch1][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@](OCCN)(C1=CCCCO1)c1cnccn1 | 2,263,007,143 | [C][C@][Branch1][Branch1][O][C][C][N][Branch1][=Branch2][C][=C][C][C][C][O][Ring1][=Branch1][C][=C][N][=C][C][=N][Ring1][=Branch1] |
COC[C@@H](F)Cn1c(-c2ccccc2F)nnc1N1CCN(Cc2ccsc2)CC1 | 1,697,775,802 | [C][O][C][C@@H1][Branch1][C][F][C][N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][N][=C][Ring1][N][N][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][N] |
CC(=O)N(C)CC(=O)N1[C@H]2CC[C@H]1CN(c1cc(C)ncc1C#N)C2 | 1,096,882,273 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Ring1][Branch1][C][N][Branch1][=C][C][=C][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C][#N][C][Ring1][S] |
CCOC(=O)/C=C/CNC[C@@H]1C[C@@]12CC2(F)F | 2,021,776,784 | [C][C][O][C][=Branch1][C][=O][/C][=C][/C][N][C][C@@H1][C][C@@][Ring1][Ring1][C][C][Ring1][Ring1][Branch1][C][F][F] |
Cc1cc(Cl)cc(C(=O)N[C@@H](C)[C@@H](C)NCCc2ccnn2C)c1 | 1,381,413,971 | [C][C][=C][C][Branch1][C][Cl][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][C][C][=C][C][=N][N][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1] |
CO[C@@H]1CCN(C[C@@H](O)C2CCC2)[C@@H]1C(C)C | 2,026,495,246 | [C][O][C@@H1][C][C][N][Branch1][N][C][C@@H1][Branch1][C][O][C][C][C][C][Ring1][Ring2][C@@H1][Ring1][N][C][Branch1][C][C][C] |
C[C@@H]1C[C@H](CN(C)C[C@H]2CC(F)(F)CO2)CO1 | 1,996,346,188 | [C][C@@H1][C][C@H1][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][C@H1][C][C][Branch1][C][F][Branch1][C][F][C][O][Ring1][#Branch1][C][O][Ring1][S] |
CC[C@@H](C)C(=O)NC1CC(CNC(=O)Cc2ccc(F)c(F)c2)C1 | 1,426,308,672 | [C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][P] |
CCC1([C@H](Cc2csnn2)NN)CCCC1 | 390,555,737 | [C][C][C][Branch1][=C][C@H1][Branch1][=Branch2][C][C][=C][S][N][=N][Ring1][Branch1][N][N][C][C][C][C][Ring1][=C] |
O=C(Nc1sccc1C(=O)N1CC[C@@H](c2ccc(Cl)cc2)C1)c1ccccc1Cl | 521,154,736 | [O][=C][Branch2][Ring1][P][N][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] |
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](c3ccccc3)N(CC)CC)C2)C1 | 1,837,403,742 | [C][=C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring2][Ring1][C][O][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Ring1][C][C][C][C][C][Ring2][Ring1][Branch1][C][Ring2][Ring1][... |
COCCS(=O)(=O)c1ccc(C(=O)Nc2cc(C(F)(F)F)c3cn[nH]c3c2)cc1 | 1,156,066,674 | [C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] |
CCC[C@H]1CCC[C@@H]1C(=O)N(CCN(C)C(=O)c1cn[nH]c1)C(C)C | 1,413,407,467 | [C][C][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][C][Branch1][C][C][C] |
Nc1ccc(N2C[C@@H]3CN(Cc4ccccc4)C[C@H]3C2)c(C(=O)O)c1 | 705,636,162 | [N][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C@@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][N][C][Ring1][#C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Branch2] |
CNCC[C@@H](C)N(C)C(=O)c1cncc(F)c1 | 2,002,726,014 | [C][N][C][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
COCC[C@H]1CCCC1=NNC(=O)COc1ccccc1F | 799,868,723 | [C][O][C][C][C@H1][C][C][C][C][Ring1][Branch1][=N][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
CNCc1cnc(N[C@@H]2CC[C@H]3C[C@H]3C2)nc1 | 403,303,718 | [C][N][C][C][=C][N][=C][Branch1][=N][N][C@@H1][C][C][C@H1][C][C@H1][Ring1][Ring1][C][Ring1][#Branch1][N][=C][Ring1][=C] |
CO[C@H](C(=O)N[C@H]1CCC1=O)c1ccccc1 | 1,965,037,629 | [C][O][C@H1][Branch1][=N][C][=Branch1][C][=O][N][C@H1][C][C][C][Ring1][Ring2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(CO)=C(C)CN(C)C1C[C@H]2C=C[C@@H](C1)O2 | 2,026,583,057 | [C][C][Branch1][Ring1][C][O][=C][Branch1][C][C][C][N][Branch1][C][C][C][C][C@H1][C][=C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][O][Ring1][=Branch1] |