smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C[C@@H]1CCN(C(=O)C2=COCCO2)[C@H](CNCCC2CCCC2)C1 | 1,565,957,696 | [C][C@@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][O][C][C][O][Ring1][=Branch1][C@H1][Branch1][N][C][N][C][C][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][#Branch1] |
COCC1=CCN(c2nnc(C3CCCC3)n2C[C@@H](Cc2ccc(F)cc2)C(N)=O)CC1 | 1,518,821,143 | [C][O][C][C][=C][C][N][Branch2][Ring2][=Branch1][C][=N][N][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][Ring1][#Branch2][C][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O][C][C][Ring2][Ring1][=N] |
OCC1(CN2CCC[C@H]2COC(F)F)CCC1 | 2,215,484,569 | [O][C][C][Branch1][S][C][N][C][C][C][C@H1][Ring1][Branch1][C][O][C][Branch1][C][F][F][C][C][C][Ring1][#C] |
CC1(C)C[C@]1(C)NC(=O)c1cn(C2CCC2)nn1 | 620,084,431 | [C][C][Branch1][C][C][C][C@][Ring1][Ring2][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][=N][Ring1][=Branch2] |
CC(C)C[C@H](C)CC(=O)N(C)CCN(C(=O)c1cccnn1)C(C)C | 1,428,340,177 | [C][C][Branch1][C][C][C][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=N][Ring1][=Branch1][C][Branch1][C][C][C] |
CO[C@@H]1CCC[C@H]1N(C)[C@@H]1C[C@H]2CN[C@@H](C2)C1 | 708,995,005 | [C][O][C@@H1][C][C][C][C@H1][Ring1][Branch1][N][Branch1][C][C][C@@H1][C][C@H1][C][N][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Branch2] |
Cn1c(CNC/C=C\CNC(=O)CC2(C)CC2)nc2ccccc21 | 1,274,213,489 | [C][N][C][Branch2][Ring1][Branch1][C][N][C][/C][=C][\C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Ring1][Ring2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] |
NCc1nc([C@H](O)Cc2nccs2)cs1 | 695,313,372 | [N][C][C][=N][C][Branch1][=N][C@H1][Branch1][C][O][C][C][=N][C][=C][S][Ring1][Branch1][=C][S][Ring1][=N] |
CC(C)C(=O)N1CCN(c2nnc([C@H]3COc4ccccc4O3)n2CC(C)(C)O)CC1 | 1,760,834,778 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][P][C][=N][N][=C][Branch1][#C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][N][Ring1][#C][C][C][Branch1][C][C][Branch1][C][C][O][C][C][Ring2][Ring1][#Branch2] |
CC[C@H](C)[C@H](O)CNC(=O)[C@@H]1CCC[C@H](C)N1 | 1,907,479,668 | [C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C@H1][Branch1][C][C][N][Ring1][#Branch1] |
CC(C)OCCN(C)C[C@H]1CNCC12CCC2 | 1,941,647,709 | [C][C][Branch1][C][C][O][C][C][N][Branch1][C][C][C][C@H1][C][N][C][C][Ring1][Branch1][C][C][C][Ring1][Ring2] |
O=C(O)c1nc(CN2CC=C[C@@H]2CF)cs1 | 1,993,982,661 | [O][=C][Branch1][C][O][C][=N][C][Branch1][O][C][N][C][C][=C][C@@H1][Ring1][Branch1][C][F][=C][S][Ring1][=N] |
CC[C@H](C)CN(C)[C@@H]1[C@H]2C[C@@H]3CN[C@@H]1[C@H]3C2 | 382,100,561 | [C][C][C@H1][Branch1][C][C][C][N][Branch1][C][C][C@@H1][C@H1][C][C@@H1][C][N][C@@H1][Ring1][#Branch1][C@H1][Ring1][Branch1][C][Ring1][Branch2] |
CN(CCCF)C[C@@H]1CCCCN1C(=O)Cc1cc(C2CC2)no1 | 1,365,899,836 | [C][N][Branch1][Branch1][C][C][C][F][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2] |
N#Cc1ccc(CN2CC[C@@H](NC3CCN(C=O)CC3)C2=O)cc1 | 1,342,759,236 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][C][C@@H1][Branch1][=C][N][C][C][C][N][Branch1][Ring1][C][=O][C][C][Ring1][Branch2][C][Ring1][=C][=O][C][=C][Ring2][Ring1][=Branch1] |
COC[C@@H](C)CC(=O)CCCCCN | 1,896,816,971 | [C][O][C][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][C][C][C][C][C][N] |
O=C(CCn1cncn1)N[C@@H]1CN(C(=O)C=C2CCC2)C[C@H]1O | 1,341,233,438 | [O][=C][Branch1][#Branch2][C][C][N][C][=N][C][=N][Ring1][Branch1][N][C@@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][C][C][Ring1][Ring2][C][C@H1][Ring1][N][O] |
N#CCN1CC[C@@H](N2CCN(C(=O)C[C@@H]3CC=CCC3)CC2)C1 | 1,046,051,960 | [N][#C][C][N][C][C][C@@H1][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C@@H1][C][C][=C][C][C][Ring1][=Branch1][C][C][Ring1][#C][C][Ring2][Ring1][Ring2] |
C[C@H](OC(=O)N[C@@H]1CCCC[C@H]1C)C(=O)O | 1,991,186,878 | [C][C@H1][Branch1][S][O][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][O] |
COCC(C)(C)CCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(CO)CC1 | 1,712,114,950 | [C][O][C][C][Branch1][C][C][Branch1][C][C][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][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2] |
CCn1ccnc1COc1cccn(C)c1=O | 1,950,698,091 | [C][C][N][C][=C][N][=C][Ring1][Branch1][C][O][C][=C][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O] |
COc1ccc(C(=O)N2CCN(CCC(=O)Nc3cc(C)on3)CC2)c(OC)c1OC | 475,734,200 | [C][O][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][C][Ring1][P][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O][O][C] |
C=CC=CCC[C@]1(N)CCN(C(=O)OC(C)(C)C)C[C@@H]1CC(C)C | 1,949,006,670 | [C][=C][C][=C][C][C][C@][Branch1][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Ring1][=C][C][C][Branch1][C][C][C] |
CNCc1ccc(N(C)[C@H]2CCOC[C@H]2C)cn1 | 2,031,919,533 | [C][N][C][C][=C][C][=C][Branch1][=C][N][Branch1][C][C][C@H1][C][C][O][C][C@H1][Ring1][=Branch1][C][C][=N][Ring1][#C] |
CN1CC[C@H](NCc2ncc(Br)[nH]2)[C@@H]1c1ccccc1 | 921,940,190 | [C][N][C][C][C@H1][Branch1][=N][N][C][C][=N][C][=C][Branch1][C][Br][NH1][Ring1][=Branch1][C@@H1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC[C@]1(CN(Cc2ccccc2)[C@@H](C)c2cccs2)CCCN1 | 1,915,404,718 | [C][C][C@][Branch2][Ring1][=Branch2][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1][C][C][C][N][Ring2][Ring1][Branch1] |
C/C(=C\C(=O)N1CCCC[C@@H]1CCNC(=O)c1cc[nH]c1)C1CC1 | 1,759,479,309 | [C][/C][=Branch2][Ring1][N][=C][\C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] |
CC(C)[C@H](C)CC(=O)NC1(CNC(=O)C[C@@H]2CC(C)(C)CO2)CC1 | 1,453,487,509 | [C][C][Branch1][C][C][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][#Branch1][C][C][Ring1][#C] |
O=C1CCc2ccc(C(=O)N3CC[C@@]4(CN(C(=O)CCc5ncc[nH]5)CCO4)C3)cc2N1 | 1,782,512,922 | [O][=C][C][C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C][C@@][Branch2][Ring1][#Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][=N][C][=C][NH1][Ring1][Branch1][C][C][O][Ring1][#C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O][N][Ring2][Ring1][#C] |
CC[C@@H](C)CN(CC)C[C@H](O)CNCC(C)C | 126,130,341 | [C][C][C@@H1][Branch1][C][C][C][N][Branch1][Ring1][C][C][C][C@H1][Branch1][C][O][C][N][C][C][Branch1][C][C][C] |
CC(C)C[C@H](C(=O)O)[C@@](C)(N)C(F)F | 1,927,351,443 | [C][C][Branch1][C][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@][Branch1][C][C][Branch1][C][N][C][Branch1][C][F][F] |
C#CCN1CCC(F)(F)[C@@H](CNC(=O)c2c[nH]nc2C(C)C)C1 | 1,046,949,721 | [C][#C][C][N][C][C][C][Branch1][C][F][Branch1][C][F][C@@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][Branch1][C][C][C][C][Ring2][Ring1][Ring2] |
C/C=C\CS[C@H]1CCN(OC)C1=O | 902,321,157 | [C][/C][=C][\C][S][C@H1][C][C][N][Branch1][Ring1][O][C][C][Ring1][#Branch1][=O] |
CS(=O)(=O)CC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)CCC(F)F | 1,390,021,210 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Branch1][C][F][F] |
C[C@H](NC(=O)[C@H](C)CC1CNC1)C1CSC1 | 1,984,142,888 | [C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][C][N][C][Ring1][Ring2][C][C][S][C][Ring1][Ring2] |
NC[C@@H]1CCCC[C@@H]1NC(=O)N1CCCN(c2ccccc2F)CC1 | 418,417,068 | [N][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=C] |
CCC1(NC(=O)[C@@H]2CCc3cncn3C2)CCC1 | 335,490,068 | [C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C][C][=C][N][=C][N][Ring1][Branch1][C][Ring1][=Branch2][C][C][C][Ring1][S] |
CC[C@@H]1[C@H](C)[C@@H]1[C@H](NC)[C@@H](O)c1cnsn1 | 1,979,653,361 | [C][C][C@@H1][C@H1][Branch1][C][C][C@@H1][Ring1][Ring2][C@H1][Branch1][Ring1][N][C][C@@H1][Branch1][C][O][C][C][=N][S][N][=Ring1][Branch1] |
CCC(C)=CCN1CCN(C2CC2)[C@H](CN)C1 | 2,300,863,952 | [C][C][C][Branch1][C][C][=C][C][N][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][Branch1][Ring1][C][N][C][Ring1][O] |
C[C@H](NC(=O)[C@H]1COC[C@@H]1c1ccccc1)c1nc(C(C)(C)C)no1 | 611,629,778 | [C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][C][O][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2] |
C[C@@H]1CN(Cc2ccccc2)CCN1C(=O)C(=O)N[C@H]1CCCC[C@H]1N1CCOCC1 | 554,350,973 | [C][C@@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][=N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] |
CC[C@H]1CCNC[C@H]1NC(=O)C(F)(F)F | 616,570,191 | [C][C][C@H1][C][C][N][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F] |
CCn1nnc(Br)c1[C@]1(O)CCC[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]21 | 2,225,427,279 | [C][C][N][N][=N][C][Branch1][C][Br][=C][Ring1][=Branch1][C@][Branch1][C][O][C][C][C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C@H1][Ring1][=N][Ring2][Ring1][C] |
CN(CCc1cnccn1)c1nnc(-c2ccc[nH]2)n1Cc1ccnc(C(F)(F)F)c1 | 1,314,830,806 | [C][N][Branch1][O][C][C][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][N][Ring1][#Branch2][C][C][=C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] |
NC[C@@H]1[C@@H]2CCN(CCC3CC(F)C3)C[C@H]21 | 2,211,427,551 | [N][C][C@@H1][C@@H1][C][C][N][Branch1][N][C][C][C][C][C][Branch1][C][F][C][Ring1][Branch1][C][C@H1][Ring1][=N][Ring1][=C] |
CC[C@@H]1CCCC[C@@]1(O)[C@@](C)(O)C(=O)O | 1,928,789,011 | [C][C][C@@H1][C][C][C][C][C@@][Ring1][=Branch1][Branch1][C][O][C@@][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][O] |
C[C@@]1(CN)CCN1C(=O)[C@H]1C[C@@H]2CCC[C@@H]2C1 | 2,011,994,602 | [C][C@@][Branch1][Ring1][C][N][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][Branch2] |
NC[C@@H]1C[C@H](F)CN1C[C@@H]1CCC2(CC2)C1 | 1,980,423,089 | [N][C][C@@H1][C][C@H1][Branch1][C][F][C][N][Ring1][=Branch1][C][C@@H1][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][#Branch1] |
CCCCC[C@H](C)C(=O)N1CCCC[C@@H]1C1CCN(C(=O)C2=NN(c3ccccc3)C(=O)C2)CC1 | 1,831,471,108 | [C][C][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][N][C][C][Ring2][Ring1][Ring2] |
CC(C)OC(=O)c1ncccc1C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)c1cn(C)cn1)C2 | 1,794,617,372 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1][C][Ring1][S] |
Cc1cnc([C@H](N)[C@@H]2[C@@H]3CCOC[C@H]32)c(C)c1 | 1,998,527,919 | [C][C][=C][N][=C][Branch1][S][C@H1][Branch1][C][N][C@@H1][C@@H1][C][C][O][C][C@H1][Ring1][=Branch1][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][S] |
C[C@H](NC(=O)OC(C)(C)C)[C@H](O)C(=O)c1ccc2ncccc2c1 | 2,000,224,120 | [C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] |
CN(C)C(=O)COc1ccc(NC(=O)C(=O)NCC(=O)N2CCCc3ccccc32)cc1 | 515,019,780 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch2] |
COCCO[C@@H](C)c1nnc(N2CCOC(C)(C)[C@@H]2C)n1CCCc1cccc(C)n1 | 1,505,007,101 | [C][O][C][C][O][C@@H1][Branch1][C][C][C][=N][N][=C][Branch1][S][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][Branch2][C][N][Ring1][=C][C][C][C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1] |
COCc1nocc1Cn1c(COc2ccc(C)c(C)c2)nnc1N1CCC[C@@H](OC)C1 | 1,749,463,516 | [C][O][C][C][=N][O][C][=C][Ring1][Branch1][C][N][C][Branch1][P][C][O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=N][N][=C][Ring1][#C][N][C][C][C][C@@H1][Branch1][Ring1][O][C][C][Ring1][Branch2] |
Cc1ncc(CC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)[C@H](C)N4C[C@@H]5C[C@H]5C4)C[C@@H]32)s1 | 1,791,589,369 | [C][C][=N][C][=C][Branch2][Ring2][O][C][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C@@H1][C][C@H1][Ring1][Ring1][C][Ring1][=Branch1][C][C@@H1][Ring1][S][Ring2][Ring1][Ring1][S][Ring2][Ring1][=N] |
CCN(C(=O)Nc1cnn(CC(C)C)c1C(F)F)[C@@H]1CCN([C@@H](C)c2ccccc2)C1 | 534,087,614 | [C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][Branch1][C][F][F][C@@H1][C][C][N][Branch1][=N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] |
C[C@@H]1CN(C(=O)C2(C(N)=O)CC2)CC[C@@H]1Nc1ccc(C#N)nc1 | 1,063,789,003 | [C][C@@H1][C][N][Branch1][P][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch1][C][C][C@@H1][Ring1][=C][N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=C][Ring1][Branch2] |
CC[C@@H](C)CC(=O)NC1CC(N(C)C(=O)CC(F)(F)C(F)F)C1 | 1,681,255,264 | [C][C][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][C][Ring1][#C] |
CC[C@H](C)CCN=c1[nH]c(C)ncc1CO | 1,975,660,411 | [C][C][C@H1][Branch1][C][C][C][C][N][=C][NH1][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C][O] |
CCN(c1ncccc1OC)[C@@H]1CCCNC1 | 128,370,230 | [C][C][N][Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][C][C][C][N][C][Ring1][=Branch1] |
Cc1nnc(NC/C=C\C(=O)O)c2ccccc12 | 717,661,217 | [C][C][=N][N][=C][Branch1][#Branch2][N][C][/C][=C][\C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1] |
CC[C@H](Cn1c([C@H]2CCCCO2)nnc1N1CCOCC2(CC2)C1)NC(=O)OC(C)(C)C | 1,497,310,575 | [C][C][C@H1][Branch2][Ring2][C][C][N][C][Branch1][=Branch2][C@H1][C][C][C][C][O][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][O][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch2][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
O=C(CN1C(=O)c2ccccc2C1=O)NCCNC(=O)CN1C(=O)c2ccccc2C1=O | 15,637,109 | [O][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] |
C[C@H]1CN(C(=O)N[C@@H]2C[C@]3(CCOC3)Oc3ccccc32)CCN1C(=O)OC(C)(C)C | 1,565,491,970 | [C][C@H1][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@H1][C][C@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][C][N][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC[C@H]1CC[C@@]1(O)c1cnc(COC)n1C | 1,900,681,830 | [C][C][C@H1][C][C][C@@][Ring1][Ring2][Branch1][C][O][C][=C][N][=C][Branch1][Ring2][C][O][C][N][Ring1][Branch2][C] |
Cc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)/C=C/c4cnccn4)C3)C2)c(C)c1 | 1,838,905,110 | [C][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][=Branch2][C][O][C][C][N][Branch1][#C][C][=Branch1][C][=O][/C][=C][/C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][P][C][Ring2][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][#C] |
CC1(CN2CCCCCCC2=O)CC(N)C1 | 2,245,296,442 | [C][C][Branch1][=N][C][N][C][C][C][C][C][C][C][Ring1][Branch2][=O][C][C][Branch1][C][N][C][Ring1][#C] |
C[C@H](CC(=O)[C@@H]1C[C@]12CCCOC2)C(=O)O | 1,992,220,879 | [C][C@H1][Branch2][Ring1][C][C][C][=Branch1][C][=O][C@@H1][C][C@][Ring1][Ring1][C][C][C][O][C][Ring1][=Branch1][C][=Branch1][C][=O][O] |
CN(C[C@H]1C[C@H](Br)C1)C(=O)c1csc(C(=O)O)c1 | 2,076,269,620 | [C][N][Branch1][O][C][C@H1][C][C@H1][Branch1][C][Br][C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][Branch2] |
Cc1cc(C(=O)N(C)CCNC(=O)c2cccn2C)c(C)n1C(C)C | 1,431,141,226 | [C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][=C][Branch1][C][C][N][Ring2][Ring1][Branch1][C][Branch1][C][C][C] |
C[C@H]1CCC[C@](N)(COCC2(O)CCC2)C1 | 1,983,056,120 | [C][C@H1][C][C][C][C@][Branch1][C][N][Branch1][=N][C][O][C][C][Branch1][C][O][C][C][C][Ring1][Branch1][C][Ring1][#C] |
COc1ccc(C)cc1C1(CNC(=O)NC[C@](C)(O)c2cc(C)oc2C)CCOCC1 | 743,561,240 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][Branch1][C][O][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][C][C][O][C][C][Ring2][Ring1][=Branch1] |
CC(C)CN1CC[C@@H](CN)C(F)(F)C1 | 1,928,606,110 | [C][C][Branch1][C][C][C][N][C][C][C@@H1][Branch1][Ring1][C][N][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch2] |
Cc1n[nH]c(=NC2CCN(Cc3cccnc3)CC2)c2ccccc12 | 585,534,290 | [C][C][=N][NH1][C][=Branch2][Ring1][Branch1][=N][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][=Branch1] |
C[C@@H]1CCCN1C[C@H](O)C[C@@H]1CCCO1 | 1,933,578,329 | [C][C@@H1][C][C][C][N][Ring1][Branch1][C][C@H1][Branch1][C][O][C][C@@H1][C][C][C][O][Ring1][Branch1] |
O=C(C[C@@H]1CCCO1)c1nccn2ccnc12 | 2,212,931,422 | [O][=C][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=N][C][=C][N][C][=C][N][=C][Ring1][=Branch2][Ring1][Branch1] |
C[C@@H](C(=O)N1CC[C@@H](CCN=c2cc[nH]cc2C#N)C1)n1cncn1 | 1,066,294,672 | [C][C@@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=C][C][C][N][=C][C][=C][NH1][C][=C][Ring1][=Branch1][C][#N][C][Ring1][S][N][C][=N][C][=N][Ring1][Branch1] |
C[C@H](O)CN(C)CCOCCNC(=O)[C@@H]1CCN(C)C(=O)C1 | 1,725,432,285 | [C][C@H1][Branch1][C][O][C][N][Branch1][C][C][C][C][O][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2] |
CCn1ccc(C(=O)N(C)C[C@H](C)NC(=O)C2(F)CCCC2)c1C | 1,427,651,971 | [C][C][N][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][F][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][C] |
Cc1nnc(-c2ccccc2NC(=O)c2cc(C)n(-c3ccc(Cl)c(Cl)c3)n2)o1 | 540,737,140 | [C][C][=N][N][=C][Branch2][Ring2][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][=Ring1][=C][O][Ring2][Ring1][N] |
CCC[C@H](C)CC(=O)N1CCC[C@@H]1CN(C)CCn1nc(C)nc1C | 1,368,789,617 | [C][C][C][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][N][Branch1][C][C][C][C][N][N][=C][Branch1][C][C][N][=C][Ring1][=Branch1][C] |
CSCC[C@H](N)CNC1([C@@H]2CCCO2)CC1 | 1,935,688,197 | [C][S][C][C][C@H1][Branch1][C][N][C][N][C][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][Branch2] |
O=S(=O)(Cc1cnn(-c2ccccc2)c1)Cc1coc(C2CC2)n1 | 864,495,558 | [O][=S][=Branch1][C][=O][Branch2][Ring1][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][C][=C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2] |
CCCCOc1ccc(C(=O)N(CCC)CCCC)cc1OCC | 1,866,334,766 | [C][C][C][C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][C][C][=C][Ring1][S][O][C][C] |
Clc1cncnc1N1CCO[C@@H]2C[C@@H](CBr)C[C@H]21 | 2,079,103,144 | [Cl][C][=C][N][=C][N][=C][Ring1][=Branch1][N][C][C][O][C@@H1][C][C@@H1][Branch1][Ring1][C][Br][C][C@H1][Ring1][#Branch1][Ring1][O] |
C=C(Cl)CN1CC([C@H](C)NC(=O)c2ccnc(OC)n2)C1 | 970,126,324 | [C][=C][Branch1][C][Cl][C][N][C][C][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Ring1][O][C][=N][Ring1][Branch2][C][Ring1][P] |
C[C@]1(C[C@H](O)[C@H]2CCCO2)CC1(F)F | 689,645,609 | [C][C@][Branch1][=N][C][C@H1][Branch1][C][O][C@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][O][Branch1][C][F][F] |
CCN[C@@H](C)c1ccc(N(C)C[C@@H]2CCCOC2)c(Br)c1 | 111,164,426 | [C][C][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][=C][N][Branch1][C][C][C][C@@H1][C][C][C][O][C][Ring1][=Branch1][C][Branch1][C][Br][=C][Ring1][S] |
CCN(Cc1ccc(F)cc1CN)C[C@@H](C)O | 691,432,172 | [C][C][N][Branch1][#C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][C][C@@H1][Branch1][C][C][O] |
F[C@H]1CN[C@@H](CN2CCCC23CCC3)C1 | 1,932,097,173 | [F][C@H1][C][N][C@@H1][Branch1][=C][C][N][C][C][C][C][Ring1][Branch1][C][C][C][Ring1][Ring2][C][Ring1][=C] |
CCCCC(=O)N1CC(N(C)C(=O)[C@@H]2C[C@]2(C)c2ccccc2)C1 | 1,459,268,878 | [C][C][C][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][=Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C@][Ring1][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C] |
CCOC[C@@H](N)C(=O)N[C@@H]1C[C@H]2CCC[C@H]1C2 | 2,026,271,885 | [C][C][O][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][N][C@@H1][C][C@H1][C][C][C][C@H1][Ring1][#Branch1][C][Ring1][=Branch1] |
O=C(O)[C@H]1CC[C@@](F)(CN2CC3(F)CC2C3)C1 | 2,006,092,420 | [O][=C][Branch1][C][O][C@H1][C][C][C@@][Branch1][C][F][Branch1][#C][C][N][C][C][Branch1][C][F][C][C][Ring1][=Branch1][C][Ring1][Branch1][C][Ring1][=C] |
CN(CCO)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)cc1 | 489,659,019 | [C][N][Branch1][Ring2][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring2][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] |
CN(C)C(=O)c1cncc(NC[C@H]2CCN(C(=O)C#CC3CC3)C2)n1 | 1,060,870,171 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][C][Branch2][Ring1][#Branch1][N][C][C@H1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][#C][C][C][C][Ring1][Ring1][C][Ring1][N][=N][Ring2][Ring1][Ring2] |
CCN[C@@H](C)c1cc(Br)ccc1OCc1ncn(C)n1 | 2,197,715,532 | [C][C][N][C@@H1][Branch1][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1] |
C[C@@H]1CCN(C(=O)O[C@H]2CCNC2)C[C@@H](C)C1 | 1,941,509,135 | [C][C@@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][O][C@H1][C][C][N][C][Ring1][Branch1][C][C@@H1][Branch1][C][C][C][Ring1][S] |
CC[C@H](C)CCC(=O)N1CC[C@@H](CNC(=O)c2cccnc2C)C1 | 1,428,907,791 | [C][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][S] |
CC1(C)CO[C@@H](c2nc([C@@H]3CCNC3)no2)C1 | 2,001,549,130 | [C][C][Branch1][C][C][C][O][C@@H1][Branch1][P][C][=N][C][Branch1][Branch2][C@@H1][C][C][N][C][Ring1][Branch1][=N][O][Ring1][#Branch2][C][Ring1][S] |