smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CC1CCN(CCCn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@@H](C)C2)CC1 | 1,743,189,083 | [C][C][C][C][N][Branch2][Ring2][Branch1][C][C][C][N][C][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=N][N][=C][Ring1][N][N][C][C][O][C@@H1][Branch1][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][N] |
O=C(NC[C@@H](CO)NC(=O)[C@H]1CCC1(F)F)[C@@H]1[C@H]2COC[C@H]21 | 1,511,069,987 | [O][=C][Branch2][Ring1][#Branch1][N][C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][C][C][C][Ring1][Ring2][Branch1][C][F][F][C@@H1][C@H1][C][O][C][C@H1][Ring1][Branch1][Ring1][=Branch1] |
CC#CCCNC(=O)C(=O)NCc1cccc(OCC(F)F)c1 | 1,258,023,357 | [C][C][#C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=C][Ring1][O] |
O=S1(=O)CCN(CCSc2ccncc2)CC12CCCCC2 | 929,823,429 | [O][=S][=Branch1][C][=O][C][C][N][Branch1][N][C][C][S][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][S][C][C][C][C][C][Ring1][=Branch1] |
COc1ccc(NC(=O)[C@H](C)N2CC[C@@H]3[C@@H](C2)C3(F)F)cc1OC | 1,364,367,964 | [C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][C@@H1][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring2][O][C] |
O=C(NCCCO[C@@H]1CCCCO1)c1ccc(NC2=NCCC2)cc1 | 907,896,666 | [O][=C][Branch1][=C][N][C][C][C][O][C@@H1][C][C][C][C][O][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][N][C][=N][C][C][C][Ring1][Branch1][C][=C][Ring1][N] |
CC[C@@H]1C[C@@H]1CNC[C@H]1C[C@@H](S(C)(=O)=O)C1 | 1,989,578,924 | [C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][N][C][C@H1][C][C@@H1][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][Branch2] |
CC1(C)[C@H](O)CCN1C[C@H]1Cc2cc(Br)ccc2O1 | 389,126,494 | [C][C][Branch1][C][C][C@H1][Branch1][C][O][C][C][N][Ring1][#Branch1][C][C@H1][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2] |
C[C@H](N)C12CCC(CC1)N2C[C@]1(F)CCOC1 | 2,216,331,541 | [C][C@H1][Branch1][C][N][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][Ring1][#Branch1][C][C@][Branch1][C][F][C][C][O][C][Ring1][=Branch1] |
COc1ncc(Br)c(C)c1[C@@H](O)c1cccnc1F | 2,342,368,022 | [C][O][C][=N][C][=C][Branch1][C][Br][C][Branch1][C][C][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][F] |
CCCCC(=O)N1CC2(CC[C@@H](C(=O)O)O2)C1 | 2,025,156,378 | [C][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][=C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][O][Ring1][Branch2][C][Ring1][O] |
N[C@]1([C@H](O)[C@@H]2CCC(F)(F)C2)CC[C@@H]2C[C@@H]21 | 1,894,686,255 | [N][C@][Branch2][Ring1][C][C@H1][Branch1][C][O][C@@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][C][C][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][#C] |
COc1ccc([C@@H]2COCCN2)c(OC)c1F | 217,090,357 | [C][O][C][=C][C][=C][Branch1][=Branch2][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring1][=C][F] |
O[C@H]1CCCC[C@H]1COCCNC1CCC1 | 1,915,534,598 | [O][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][O][C][C][N][C][C][C][C][Ring1][Ring2] |
N#CCN1C[C@@H]2CC[C@H](C1)N2C(=O)[C@@H]1COCCN1CC1CCC1 | 1,017,767,595 | [N][#C][C][N][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][C][C][C][C][Ring1][Ring2] |
C=CCNCC1(CCNC(=O)C[C@@H](C)c2cnn(C)c2)CC1 | 1,166,372,745 | [C][=C][C][N][C][C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring1][P] |
Cc1cc(Br)c(F)c(CNC[C@@H]2CO[C@H]3COC[C@@H]23)c1 | 2,158,030,253 | [C][C][=C][C][Branch1][C][Br][=C][Branch1][C][F][C][Branch1][S][C][N][C][C@@H1][C][O][C@H1][C][O][C][C@@H1][Ring1][Branch2][Ring1][Branch1][=C][Ring2][Ring1][Ring1] |
CC[C@](O)(c1cnn(CC2CCC2)c1)C1CNC1 | 2,038,423,833 | [C][C][C@][Branch1][C][O][Branch1][P][C][C][=N][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][=Ring1][#Branch2][C][C][N][C][Ring1][Ring2] |
C=CC[C@H](CO)CNC(=O)Nc1ccc(CNC(=O)O)cc1 | 833,371,928 | [C][=C][C][C@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][N][C][=Branch1][C][=O][O][C][=C][Ring1][O] |
C[C@H](NC[C@]12COCCN1C(=O)COC2)C1CCN(C)CC1 | 866,557,181 | [C][C@H1][Branch2][Ring1][Ring2][N][C][C@][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][Ring1][O][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] |
C[C@@H](NCCCOC1CC1)C(=O)N1CCCC1 | 717,326,594 | [C][C@@H1][Branch1][O][N][C][C][C][O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] |
CCCOC[C@H](NN)[C@@H]1CC[C@H]2[C@H]1C2(F)F | 1,975,936,590 | [C][C][C][O][C][C@H1][Branch1][Ring1][N][N][C@@H1][C][C][C@H1][C@H1][Ring1][Branch1][C][Ring1][Ring1][Branch1][C][F][F] |
CCCN(CCNC(=O)c1cncc(Cl)c1)CC1CCOCC1 | 1,481,150,796 | [C][C][C][N][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][C][C][O][C][C][Ring1][=Branch1] |
CCCC1CN(C[C@@](C)(O)CSC)C1 | 230,154,310 | [C][C][C][C][C][N][Branch1][N][C][C@@][Branch1][C][C][Branch1][C][O][C][S][C][C][Ring1][O] |
CC(C)(C)OC(=O)NCc1cn(C2CN(C(=O)c3ccc(C(F)(F)F)s3)C2)nn1 | 1,471,521,639 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=C][N][Branch2][Ring1][#C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][=Branch2][C][Ring1][#C][N][=N][Ring2][Ring1][Ring2] |
COC[C@H](OC(=O)[C@@H]1NCC[C@@H]1C)C(C)C | 404,013,571 | [C][O][C][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C@@H1][N][C][C][C@@H1][Ring1][Branch1][C][C][Branch1][C][C][C] |
COc1ccc(Br)cc1CCC(=O)N[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 | 1,890,584,584 | [C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N] |
C#Cc1ccc(C(=O)NC2[C@H]3CN(c4ncc(F)cn4)C[C@H]23)cc1 | 1,056,358,704 | [C][#C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][N][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][C@H1][Ring1][=N][Ring1][N][C][=C][Ring2][Ring1][=Branch1] |
C[C@H](NC(=O)[C@](C)(O)[C@H](C)c1ccccc1)[C@@H](O)c1ccc(F)cc1 | 246,268,110 | [C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
Cc1ccc(F)c(NCc2nc(O)n[nH]2)c1 | 381,578,972 | [C][C][=C][C][=C][Branch1][C][F][C][Branch1][=N][N][C][C][=N][C][Branch1][C][O][=N][NH1][Ring1][=Branch1][=C][Ring1][#C] |
COc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)N2CCSC(C)(C)CC2)cc1 | 684,069,979 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][S][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch2] |
Cc1cncc(CCN2CC[C@H](O)C[C@@H](C)C2)n1 | 2,041,565,447 | [C][C][=C][N][=C][C][Branch2][Ring1][C][C][C][N][C][C][C@H1][Branch1][C][O][C][C@@H1][Branch1][C][C][C][Ring1][=Branch2][=N][Ring1][P] |
O=S(=O)(C[C@H]1CCCN1)N1CCO[C@H]([C@@H]2CCOC2)C1 | 2,171,770,996 | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][C@H1][C][C][C][N][Ring1][Branch1][N][C][C][O][C@H1][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][C][Ring1][O] |
COC[C@]1(C)C[C@@H]1CO[C@H]1C[C@@H]2C[C@H]1C[C@H]2N | 2,298,470,821 | [C][O][C][C@][Branch1][C][C][C][C@@H1][Ring1][Ring2][C][O][C@H1][C][C@@H1][C][C@H1][Ring1][Branch1][C][C@H1][Ring1][Branch1][N] |
O=C([C@H]1C=CCNC1)N1CC[C@@H]1CC1CC1 | 1,976,493,565 | [O][=C][Branch1][=Branch2][C@H1][C][=C][C][N][C][Ring1][=Branch1][N][C][C][C@@H1][Ring1][Ring2][C][C][C][C][Ring1][Ring1] |
CN(C)C(=O)c1ccccc1OS(=O)(=O)c1cc(C(=O)NCC(F)(F)F)n(C)c1 | 775,714,209 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][N][Branch1][C][C][C][=Ring1][=C] |
CCCN(C(=O)c1cc(C)on1)[C@@H]1CCN(Cc2cncs2)C1 | 1,481,390,991 | [C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C@@H1][C][C][N][Branch1][=Branch2][C][C][=C][N][=C][S][Ring1][Branch1][C][Ring1][O] |
CCCC(=O)N(CCCNC(=O)c1scnc1CC)C(C)C | 1,296,707,839 | [C][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Branch1][C][C][C] |
C=CCN[C@@H]1CCN(C(=O)c2cn(CCOC)nc2C)[C@@H](C)C1 | 1,044,599,794 | [C][=C][C][N][C@@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][N][Branch1][Branch1][C][C][O][C][N][=C][Ring1][=Branch2][C][C@@H1][Branch1][C][C][C][Ring2][Ring1][Ring1] |
C[C@@H](NS(=O)(=O)c1cc(C(N)=O)n(C)c1)[C@@H]1CCCN1 | 2,286,904,735 | [C][C@@H1][Branch2][Ring1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][Branch1][C][C][C][=Ring1][=Branch2][C@@H1][C][C][C][N][Ring1][Branch1] |
CC(C)(C)c1cnc(NC(=O)NCc2nnc3ccccn23)s1 | 438,527,550 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][S][Ring2][Ring1][Ring1] |
CC1CC(CO)(CNC(=O)Cc2ccc(Br)cc2F)C1 | 2,185,167,115 | [C][C][C][C][Branch1][Ring1][C][O][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][Ring1] |
CC(C)c1nsc([C@H](O)COC[C@@H](C)N)n1 | 1,982,098,326 | [C][C][Branch1][C][C][C][=N][S][C][Branch1][=N][C@H1][Branch1][C][O][C][O][C][C@@H1][Branch1][C][C][N][=N][Ring1][=N] |
O=C1C[C@@H]2CC[C@H](C1)N2CCCOC(F)F | 398,268,280 | [O][=C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][C][O][C][Branch1][C][F][F] |
CCOCCC(=O)c1cnsc1COC | 1,931,596,978 | [C][C][O][C][C][C][=Branch1][C][=O][C][C][=N][S][C][=Ring1][Branch1][C][O][C] |
Cc1cnn(-c2c(/C(O)=N/[C@@H]3CCCC[C@H]3O)c(C)nn2C)c1 | 330,332,644 | [C][C][C][=N][N][Branch2][Ring1][N][C][=C][Branch1][#C][/C][Branch1][C][O][=N][/C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][O][C][Branch1][C][C][=N][N][Ring1][S][C][C][=Ring2][Ring1][=Branch1] |
C[C@@H](CCNC(=O)N1CC=C(c2ccc(O)cc2)CC1)CC(C)(C)C | 1,681,409,000 | [C][C@@H1][Branch2][Ring1][=N][C][C][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][C][Branch1][C][C][Branch1][C][C][C] |
CCOCCCN1CC[C@@H]2[C@@H]1CCCN2C(=O)[C@@H]1C[C@H]1C1CCC1 | 1,569,911,324 | [C][C][O][C][C][C][N][C][C][C@@H1][C@@H1][Ring1][Branch1][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][C][Ring1][Ring2] |
CC(C)(C)OC(=O)N(CC[C@H](N)C1=CCCCCCC1)CC1CC1 | 717,172,691 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch1][P][C][C][C@H1][Branch1][C][N][C][=C][C][C][C][C][C][C][Ring1][Branch2][C][C][C][C][Ring1][Ring1] |
O=C(c1cccnc1)N(C1CCC1)C1CNC1 | 695,140,068 | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][C][N][C][Ring1][Ring2] |
CO[C@@H]1COCC[C@H]1CC(=O)N1CCC[C@H](Cc2ccccc2)C1 | 448,924,306 | [C][O][C@@H1][C][O][C][C][C@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] |
CCCCn1c(=O)nc(O)c2c1nc(CN1CCN(c3ccc(Cl)cc3)CC1)n2CC | 533,371,114 | [C][C][C][C][N][C][=Branch1][C][=O][N][=C][Branch1][C][O][C][=C][Ring1][Branch2][N][=C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N][N][Ring2][Ring1][Ring1][C][C] |
CC(=O)c1cccc(Nc2cc(NCc3ccc(C)cc3)nc(C)n2)c1 | 243,086,044 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=C][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][C][Branch1][C][C][=N][Ring1][S][=C][Ring2][Ring1][#Branch1] |
C[C@]1(CC(=O)[C@@H]2CNCCO2)CCCC1(F)F | 2,002,579,803 | [C][C@][Branch1][=C][C][C][=Branch1][C][=O][C@@H1][C][N][C][C][O][Ring1][=Branch1][C][C][C][C][Ring1][=C][Branch1][C][F][F] |
C[C@@H](NC(=O)c1cc(NN)ccn1)C1CCCC1 | 69,837,449 | [C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][N][N][=C][C][=N][Ring1][Branch2][C][C][C][C][C][Ring1][Branch1] |
CC[C@](C)(NC(=O)c1c(OC)cccc1OC)C(=O)NCCCc1ccc2c(c1)OCO2 | 1,867,365,527 | [C][C][C@][Branch1][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] |
COCCN(C)S(=O)(=O)[C@@H]1CCCN([C@@H](C)C(=O)N[C@@H]2CCOc3ccccc32)C1 | 488,029,363 | [C][O][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][Branch2][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring2][Ring1][Branch1] |
c1nocc1CCN1CC[C@@]2(CCO2)C1 | 1,962,655,059 | [C][=N][O][C][=C][Ring1][Branch1][C][C][N][C][C][C@@][Branch1][=Branch1][C][C][O][Ring1][Ring2][C][Ring1][Branch2] |
C[C@@H]1CC[C@H]1CNC(=O)[C@H]1C[C@@H]2C[C@@H](N)[C@@H]2C1 | 2,298,109,000 | [C][C@@H1][C][C][C@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@H1][C][C@@H1][C][C@@H1][Branch1][C][N][C@@H1][Ring1][Branch1][C][Ring1][Branch2] |
CCCC[C@H](N[C@@H](C)C(=O)Nc1c(C)cccc1Cl)C1CCC1 | 1,559,735,182 | [C][C][C][C][C@H1][Branch2][Ring1][#Branch1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][C][C][Ring1][Ring2] |
Cc1nnc([C@@H](C)N[C@H](C)CNC(=O)CN2C(=O)CCC2=O)o1 | 1,662,410,627 | [C][C][=N][N][=C][Branch2][Ring1][N][C@@H1][Branch1][C][C][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][O][Ring2][Ring1][=Branch1] |
CCc1nc(C(=O)N(CC)CCCNC(=O)CC2CCC2)c(C)o1 | 1,720,594,340 | [C][C][C][=N][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring2][=C][Branch1][C][C][O][Ring2][Ring1][=Branch1] |
Cc1ccccc1C(CCl)(CCl)CCN(C)S(C)(=O)=O | 706,350,179 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][Cl][Branch1][Ring1][C][Cl][C][C][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] |
O[C@H](CO[C@H]1CCN[C@H]1C1CC1)c1ccccc1 | 2,067,056,272 | [O][C@H1][Branch1][#C][C][O][C@H1][C][C][N][C@H1][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@@H]1C[C@H](N[C@@H]2COC[C@H]2CO)c2ccccc21 | 2,029,843,679 | [C][C@@H1][C][C@H1][Branch1][O][N][C@@H1][C][O][C][C@H1][Ring1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P] |
CS(C)(=O)=N[C@H]1CCCCC[C@H]1CN | 1,913,509,695 | [C][S][Branch1][C][C][=Branch1][C][=O][=N][C@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][C][N] |
COc1cc(NC(=O)C(=O)N2CCC[C@@H](C(=O)NCC3CC3)C2)c(OC)c(C)c1OC | 483,589,899 | [C][O][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][Ring1][=N][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][Ring2][Ring1][O][O][C] |
CC1(C)N(O)C2=C(/C(=N/O)CC/C2=N\O)[N+]1=O | 334,157,254 | [C][C][Branch1][C][C][N][Branch1][C][O][C][=C][Branch1][=N][/C][=Branch1][Ring1][=N][/O][C][C][/C][Ring1][Branch2][=N][\O][N+1][Ring1][#C][=O] |
CCCCOCCN[C@H]1CCCCCN(C(=O)c2ocnc2C)C1 | 1,489,228,337 | [C][C][C][C][O][C][C][N][C@H1][C][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][O][C][=N][C][=Ring1][Branch1][C][C][Ring1][S] |
CCCn1ccnc1[C@@H](O)[C@@]1(C)CCCO1 | 87,226,987 | [C][C][C][N][C][=C][N][=C][Ring1][Branch1][C@@H1][Branch1][C][O][C@@][Branch1][C][C][C][C][C][O][Ring1][=Branch1] |
CN([C@H]1CN2CCC1CC2)[S@](=N)(=O)C1CC1 | 1,981,887,923 | [C][N][Branch1][=N][C@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][S@][=Branch1][C][=N][=Branch1][C][=O][C][C][C][Ring1][Ring1] |
C[C@@H]1C[C@@H]1N1C(=O)CN[C@@H]1c1cccs1 | 225,235,563 | [C][C@@H1][C][C@@H1][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C@@H1][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] |
CCCn1ccc([C@H](N)[C@](C)(O)CSC)n1 | 2,243,900,381 | [C][C][C][N][C][=C][C][Branch1][#C][C@H1][Branch1][C][N][C@][Branch1][C][C][Branch1][C][O][C][S][C][=N][Ring1][=N] |
CCC[C@H](N)CC(=O)N1CCO[C@@H](CC)C1 | 128,245,687 | [C][C][C][C@H1][Branch1][C][N][C][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][Ring1][C][C][C][Ring1][Branch2] |
COc1cccc(OC(F)(F)F)c1C(=O)N1CCN(C)[C@H](C)[C@@H]1C | 613,226,813 | [C][O][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C@H1][Branch1][C][C][C@@H1][Ring1][Branch2][C] |
Cc1nnc(C(=O)C(C)(C)[C@@H](N)C(C)C)n1C | 713,088,405 | [C][C][=N][N][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][N][C][Branch1][C][C][C][N][Ring1][#C][C] |
Cc1ccc(CCNCC2(O)CC(C)C2)nc1 | 1,949,198,967 | [C][C][=C][C][=C][Branch1][P][C][C][N][C][C][Branch1][C][O][C][C][Branch1][C][C][C][Ring1][=Branch1][N][=C][Ring1][S] |
Fc1ccc(N2[C@H]3CC[C@@H]2[C@H]2CC[C@H]3O2)nn1 | 2,021,483,312 | [F][C][=C][C][=C][Branch1][P][N][C@H1][C][C][C@@H1][Ring1][Branch1][C@H1][C][C][C@H1][Ring1][Branch2][O][Ring1][Branch1][N][=N][Ring1][S] |
CCc1ccc(F)cc1C(=O)NC/C=C/CNCc1ccc(F)cn1 | 1,568,880,281 | [C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][/C][=C][/C][N][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1] |
CC1CC2(C1)CC(NC(=O)[C@@]1(N)CC1(C)C)C2 | 2,246,807,389 | [C][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@][Branch1][C][N][C][C][Ring1][Ring2][Branch1][C][C][C][C][Ring1][=C] |
Cc1cccc(C(=O)N2CC[C@H]2CNC(=O)[C@H](C)c2cccs2)n1 | 1,400,515,025 | [C][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1][=N][Ring2][Ring1][#Branch1] |
COc1ncnc([C@H](O)c2cc(I)ccc2Br)c1C | 1,908,249,437 | [C][O][C][=N][C][=N][C][Branch1][P][C@H1][Branch1][C][O][C][=C][C][Branch1][C][I][=C][C][=C][Ring1][#Branch1][Br][=C][Ring1][S][C] |
CC=CCCC[C@@H](OCCN)c1ccc(Br)c(C)c1 | 2,276,508,002 | [C][C][=C][C][C][C][C@@H1][Branch1][Branch1][O][C][C][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][C][=C][Ring1][Branch2] |
CN[C@H](C[C@@H]1C[C@@H]1OC)CC1(OC)CCC1 | 1,987,738,400 | [C][N][C@H1][Branch1][=Branch2][C][C@@H1][C][C@@H1][Ring1][Ring1][O][C][C][C][Branch1][Ring1][O][C][C][C][C][Ring1][=Branch1] |
C[C@@H](CC(=O)N1CCN(c2ccnnc2)CC1)c1c[nH]c2ccccc12 | 2,065,002,080 | [C][C@@H1][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=N][N][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] |
FC(F)(F)c1ccc(N[C@H]2CCONC2)cn1 | 1,949,569,352 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch1][#Branch2][N][C@H1][C][C][O][N][C][Ring1][=Branch1][C][=N][Ring1][=N] |
CC[C@@H]1CC[C@@H](c2nc([C@H]3C[C@@H](N)C3)no2)O1 | 1,967,909,243 | [C][C][C@@H1][C][C][C@@H1][Branch2][Ring1][Ring1][C][=N][C][Branch1][#Branch2][C@H1][C][C@@H1][Branch1][C][N][C][Ring1][Branch1][=N][O][Ring1][#Branch2][O][Ring1][#C] |
CCC(F)(F)CCN=c1[nH]cc(C)c(=N)[nH]1 | 2,210,302,226 | [C][C][C][Branch1][C][F][Branch1][C][F][C][C][N][=C][NH1][C][=C][Branch1][C][C][C][=Branch1][C][=N][NH1][Ring1][Branch2] |
CO[C@H](C)c1nc(CN2CCCN(C(=O)C(=O)NCc3ccc(O)cc3)CC2)cs1 | 555,902,835 | [C][O][C@H1][Branch1][C][C][C][=N][C][Branch2][Ring2][Ring2][C][N][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][=C][S][Ring2][Ring1][#Branch2] |
Nc1c(NC[C@H]2O[C@H]3CC[C@H]2C3)ccnc1O | 2,307,463,427 | [N][C][=C][Branch1][=C][N][C][C@H1][O][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][=C][N][=C][Ring1][#C][O] |
COCCCCCCN[C@H](CO)C1CCC1 | 1,902,142,209 | [C][O][C][C][C][C][C][C][N][C@H1][Branch1][Ring1][C][O][C][C][C][C][Ring1][Ring2] |
C[C@@H](NC(=O)C=C1CCC1)c1ccc(N2CCCS2(=O)=O)cc1 | 185,848,406 | [C][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][=C][Ring1][=N] |
O=C1Cc2cc(C(=O)Nc3nc(-c4ccccc4)c(CN4CCOCC4)s3)ccc2N1 | 170,584,970 | [O][=C][C][C][=C][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][S][Ring2][Ring1][C][=C][C][=C][Ring2][Ring1][O][N][Ring2][Ring1][=C] |
C#CC[C@]1(C(=O)NCC[C@@H]2CC[C@H](C(F)(F)F)O2)CCCN1 | 1,574,516,857 | [C][#C][C][C@][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring1][=Branch2][C][C][C][N][Ring2][Ring1][Ring1] |
C[C@@H]1CC[C@H](C(=O)N(C)[C@H]2C[C@H]2C)CN1 | 1,961,785,409 | [C][C@@H1][C][C][C@H1][Branch1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C@H1][Ring1][Ring1][C][C][N][Ring1][=C] |
C[C@@H](NC(=O)OC(C)(C)C)[C@](C)(O)C1COC1 | 1,880,016,324 | [C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@][Branch1][C][C][Branch1][C][O][C][C][O][C][Ring1][Ring2] |
COCCC(=O)N[C@@H]1CCN(C(C)C)[C@@H]1c1ccc(F)c(F)c1 | 374,881,528 | [C][O][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C@@H1][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] |
Cc1nc([C@]2(OCCN)CCOCC[C@H]2C)ccc1Br | 2,293,122,361 | [C][C][=N][C][Branch1][P][C@][Branch1][Branch1][O][C][C][N][C][C][O][C][C][C@H1][Ring1][O][C][=C][C][=C][Ring2][Ring1][C][Br] |
C[C@H](N[C@@H]1C[C@H]2C[C@H]1C[C@H]2F)[C@]1(C)CCN1 | 1,978,203,120 | [C][C@H1][Branch1][=C][N][C@@H1][C][C@H1][C][C@H1][Ring1][Branch1][C][C@H1][Ring1][Branch1][F][C@][Branch1][C][C][C][C][N][Ring1][Branch1] |
COCCCNC(=O)[C@H](C)S(=O)(=O)c1nnc(COc2ccc(Cl)cc2)n1C | 447,408,570 | [C][O][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][=C][C] |