smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
O=C1CCc2cc(C(=O)N[C@@H]3C[C@H]3F)ccc2N1 | 2,068,083,296 | [O][=C][C][C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Ring1][Ring1][F][=C][C][=C][Ring1][=N][N][Ring1][P] |
COCCOCCOCCC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc(Cl)ncn1 | 1,799,000,361 | [C][O][C][C][O][C][C][O][C][C][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=N][C][=N][Ring1][#Branch1] |
CC(C)c1nc([C@@]2(N)CCO[C@@H](C)C2)no1 | 69,895,049 | [C][C][Branch1][C][C][C][=N][C][Branch1][#C][C@@][Branch1][C][N][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][=N][O][Ring1][=N] |
O=C(CCCCO)NCC(F)(F)C1CC1 | 1,912,517,040 | [O][=C][Branch1][=Branch1][C][C][C][C][O][N][C][C][Branch1][C][F][Branch1][C][F][C][C][C][Ring1][Ring1] |
C[C@@H]1C[C@@](O)([C@H](N)CC2(C(C)(F)F)CC2)CO1 | 2,016,737,440 | [C][C@@H1][C][C@@][Branch1][C][O][Branch2][Ring1][Branch1][C@H1][Branch1][C][N][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][F][F][C][C][Ring1][#Branch1][C][O][Ring1][S] |
CNC(=O)CN(CCCNC(=O)[C@H]1CN(C)CCO1)C(C)C | 1,267,239,293 | [C][N][C][=Branch1][C][=O][C][N][Branch2][Ring1][Ring2][C][C][C][N][C][=Branch1][C][=O][C@H1][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1][C][Branch1][C][C][C] |
C[C@@H](CCNC(=O)c1n[nH]c2c1CCC2)NC(=O)CSCC#N | 1,077,292,714 | [C][C@@H1][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][C][#N] |
Cc1[nH]nc(NC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)c1C#N | 431,698,966 | [C][C][NH1][N][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=Ring2][Ring1][Branch1][C][#N] |
CN(C)c1c(Cl)cccc1NC(=O)N[C@@H]1CCc2nc[nH]c2C1 | 377,396,472 | [C][N][Branch1][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][=C][NH1][C][=Ring1][Branch1][C][Ring1][=Branch2] |
Cc1cc(C(=O)N(CCN(C)Cc2ncc(C)s2)C(C)C)on1 | 1,403,914,771 | [C][C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][N][Branch1][C][C][C][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][Branch1][C][C][C][O][N][=Ring2][Ring1][=Branch1] |
O=C1C[C@@H]([C@@H]2CCCOC2)C2(CCCC2)N1 | 1,938,091,477 | [O][=C][C][C@@H1][Branch1][=Branch2][C@@H1][C][C][C][O][C][Ring1][=Branch1][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][N][Ring1][#C] |
CCSCCCN1C[C@H]2[C@H](N(C)C)[C@H]2C1 | 1,962,707,939 | [C][C][S][C][C][C][N][C][C@H1][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2] |
Cc1cc([C@@H](O)[C@@H]2CNCCC2(F)F)ccn1 | 1,951,145,778 | [C][C][=C][C][Branch1][P][C@@H1][Branch1][C][O][C@@H1][C][N][C][C][C][Ring1][=Branch1][Branch1][C][F][F][=C][C][=N][Ring1][S] |
O=C1C(NC[C@H]2CCCO2)=C(c2ccc(Br)cc2)C(=O)N1Cc1ccco1 | 1,863,551,568 | [O][=C][C][Branch1][#Branch2][N][C][C@H1][C][C][C][O][Ring1][Branch1][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][O][Ring1][Branch1] |
CO[C@H]1C[C@H](C(=O)N(C)CCCO)C12CCC2 | 2,016,080,537 | [C][O][C@H1][C][C@H1][Branch1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][O][C][Ring1][N][C][C][C][Ring1][Ring2] |
N[C@H](C1CC1)C(F)(F)CN1CC[C@@]2(CCN(Cc3ccccc3)C2)C1 | 2,044,890,769 | [N][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][C][F][Branch1][C][F][C][N][C][C][C@@][Branch2][Ring1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][Ring1][S] |
COc1ccccc1C(F)(F)C(=O)Nc1cncnc1N1CCCC1 | 830,156,306 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][N][C][=C][N][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1] |
CCCC[C@H](CO)[C@]1(N)CCNC[C@H]1CC | 1,951,344,678 | [C][C][C][C][C@H1][Branch1][Ring1][C][O][C@][Branch1][C][N][C][C][N][C][C@H1][Ring1][#Branch1][C][C] |
CNc1nsnc1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@]1(F)CCCC=C1F | 1,802,206,356 | [C][N][C][=N][S][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C@][Branch1][C][F][C][C][C][C][=C][Ring1][#Branch1][F] |
O=C(Nc1ccc(Cl)cc1)N1[C@@H]2CNC[C@H]1[C@@H]2c1ccc(/C=C/c2ccccc2)cc1 | 100,092,795 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C@@H1][C][N][C][C@H1][Ring1][=Branch1][C@@H1][Ring1][=Branch1][C][=C][C][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] |
CN1CCN(c2ccc(CNC(=O)NC3(CCO)CNC3)cc2)CC1 | 1,578,536,280 | [C][N][C][C][N][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][O][C][N][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2] |
O=C(CCNCc1ccccc1)Nc1c(Cl)ncnc1Cl | 701,335,232 | [O][=C][Branch1][=N][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][C][Cl][N][=C][N][=C][Ring1][#Branch1][Cl] |
C[C@H](N)CCOC[C@H]1CC[C@@H](C(F)(F)F)O1 | 1,917,062,266 | [C][C@H1][Branch1][C][N][C][C][O][C][C@H1][C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring1][=Branch2] |
Cn1ccnc1COCC(=O)Nc1cccc(N2CCCCCC2)c1 | 669,084,705 | [C][N][C][=C][N][=C][Ring1][Branch1][C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][=N] |
COC(=O)[C@@H](F)CNC(=O)[C@@H]1CCC(=O)N(c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1 | 1,616,317,981 | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][F][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@H1][Ring1][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] |
COC1([C@H](NN)C2(C(F)F)CC2)CC(C)C1 | 1,901,418,100 | [C][O][C][Branch2][Ring1][C][C@H1][Branch1][Ring1][N][N][C][Branch1][=Branch1][C][Branch1][C][F][F][C][C][Ring1][=Branch1][C][C][Branch1][C][C][C][Ring1][=C] |
CCN1CCC(N2N=C3[C@H](C)CC[C@H]3C2=O)CC1 | 634,602,061 | [C][C][N][C][C][C][Branch1][P][N][N][=C][C@H1][Branch1][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][C][Ring1][S] |
CCCc1n[nH]c(=NC[C@H](C)N(C)C2CC2)o1 | 2,001,240,537 | [C][C][C][C][=N][NH1][C][=Branch1][S][=N][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][C][C][Ring1][Ring1][O][Ring1][=C] |
C[C@@H]1CCCCC[C@@H]1N(C)C[C@@H](N)CCN | 1,976,202,399 | [C][C@@H1][C][C][C][C][C][C@@H1][Ring1][#Branch1][N][Branch1][C][C][C][C@@H1][Branch1][C][N][C][C][N] |
CC(C)S(=O)(=O)NC1CN(Cc2nc(C(=O)O)co2)C1 | 2,165,626,515 | [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][S][C][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][O][Ring1][Branch2][C][Ring1][=N] |
Cc1ncnc(C)c1CNC[C@H]1CCCC[C@@H]1N | 2,318,848,016 | [C][C][=N][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N] |
CCc1cccc(CNC(=O)NCC2CC2)n1 | 2,008,848,866 | [C][C][C][=C][C][=C][C][Branch1][=C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][=N][Ring1][#C] |
N#Cc1cccnc1N[C@@H]1CC12CCNCC2 | 389,794,583 | [N][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C@@H1][C][C][Ring1][Ring1][C][C][N][C][C][Ring1][=Branch1] |
C[C@H](CNC(=O)C(=O)NCc1ccccc1CN1CCCC[C@H]1C)CN1CCOCC1 | 550,507,307 | [C][C@H1][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1] |
C[C@]1(CC(=O)[C@@H]2C[C@H]3[C@@H](C2)C3(F)F)CCN1 | 2,211,939,830 | [C][C@][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][C@@H1][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][F][F][C][C][N][Ring1][#C] |
CCc1onc(C)c1CNC[C@@H](NC(=O)C1(C)CC=CC1)C1CC1 | 1,323,064,396 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][N][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
CCN1CCC[C@](O)(C(=O)CCCC(F)F)C1 | 1,944,632,087 | [C][C][N][C][C][C][C@][Branch1][C][O][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][F][F][C][Ring1][#C] |
CC(C)(C)CC(=O)N1CCO[C@@](C)(CNC(=O)[C@H]2CCC2(C)C)C1 | 1,385,179,764 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][O][C@@][Branch1][C][C][Branch1][P][C][N][C][=Branch1][C][=O][C@H1][C][C][C][Ring1][Ring2][Branch1][C][C][C][C][Ring1][P] |
CCOCCC[C@H](O)C1CCC(CN)CC1 | 1,991,120,885 | [C][C][O][C][C][C][C@H1][Branch1][C][O][C][C][C][C][Branch1][Ring1][C][N][C][C][Ring1][Branch2] |
C=C1CC(C)(C(=O)N(C)C2CN(C[C@H]3C[C@@]34CCOC4)C2)C1 | 1,043,811,980 | [C][=C][C][C][Branch1][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][=N][C][C@H1][C][C@@][Ring1][Ring1][C][C][O][C][Ring1][Branch1][C][Ring1][N][C][Ring2][Ring1][Branch1] |
CC[C@]1(C)CCN(C(=O)c2c[nH]nc2OC)C1 | 2,248,329,355 | [C][C][C@][Branch1][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][O][C][C][Ring1][#C] |
C[C@@H]1CN(c2nnc(C(=O)Nc3ccccn3)n2CCC[C@H]2CCCCO2)CC(=O)N1C | 1,763,050,217 | [C][C@@H1][C][N][Branch2][Ring2][C][C][=N][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Ring1][=C][C][C][C][C@H1][C][C][C][C][O][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring2][Ring1][=C][C] |
C[C@@H](OC(C)(C)C)[C@H](N)C(=O)N1CC(C)(F)C1 | 1,944,791,049 | [C][C@@H1][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][F][C][Ring1][=Branch1] |
CCC[C@H](C(=O)N(C)C[C@H]1CCN1Cc1cc(C)n(C)n1)C(C)C | 1,375,462,131 | [C][C][C][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][C][C][N][Ring1][Ring2][C][C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=Ring1][#Branch1][C][Branch1][C][C][C] |
C#CCCN1CC[C@@H]2CCN(C(=O)c3cnoc3CC)C[C@@H]21 | 1,042,252,723 | [C][#C][C][C][N][C][C][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=N][O][C][=Ring1][Branch1][C][C][C][C@@H1][Ring1][#C][Ring2][Ring1][C] |
Cn1cc(CNC(=O)C(=O)NCC2CCN(CC(F)(F)F)CC2)c(C(F)(F)F)n1 | 512,538,709 | [C][N][C][=C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][N] |
CC[C@H](O)[C@@H](N)c1ccc(C(F)(F)F)nn1 | 1,939,993,120 | [C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=N][Ring1][#Branch2] |
Cc1nc[nH]c1C(=O)N1CC[C@H]1CN(C)C(=O)c1c[nH]c(C#N)c1 | 977,580,986 | [C][C][N][=C][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1] |
CCN(CC)C(=O)c1ccc(NC(=O)CN2CCN(c3ncccc3C(N)=O)CC2)cc1 | 533,359,477 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch2] |
CCNC(=O)N[C@@H](C)C(=O)N1CC2(CCCN2C(=O)C[C@H]2CNc3ccccc3O2)C1 | 1,844,220,408 | [C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][#Branch2][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C@H1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][Ring2][Ring1][Branch1] |
CC(C)(C#N)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C(C)(C)C#N | 1,792,702,747 | [C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][#N] |
FC1(F)CO[C@@H](Cn2c(Cc3ccncc3)nnc2N2CCC(C(F)(F)F)CC2)C1 | 1,620,340,881 | [F][C][Branch1][C][F][C][O][C@@H1][Branch2][Ring2][=Branch1][C][N][C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][N][N][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch2][C][Ring2][Ring1][=N] |
Cc1cnc([C@](C)(O)[C@H](N)c2ccc(Br)c(F)c2)cn1 | 2,362,147,510 | [C][C][=C][N][=C][Branch2][Ring1][#Branch2][C@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2][C][=N][Ring2][Ring1][Ring1] |
CCC[C@H](C)C(=O)N1CC[C@H](CN(C)C(=O)c2cncc(C)c2)C1 | 1,497,883,990 | [C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring1][P] |
Cc1cnc(C)c(N2C(=O)C=CC2=O)c1 | 404,539,972 | [C][C][=C][N][=C][Branch1][C][C][C][Branch1][N][N][C][=Branch1][C][=O][C][=C][C][Ring1][=Branch1][=O][=C][Ring1][=C] |
C[C@@H](F)CS(=O)(=O)c1ccc(C=O)cc1 | 216,475,164 | [C][C@@H1][Branch1][C][F][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2] |
Cc1cccc(C(=O)NNC(=O)CSc2nnc(C)n2N)c1 | 742,447,251 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch1] |
CCN(CCn1c(-c2ccc(OC)cc2OC)nnc1N1CC[C@@H](C)[C@@H](OC)C1)C1CC1 | 1,710,149,455 | [C][C][N][Branch2][Ring2][=Branch2][C][C][N][C][Branch1][#C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][=N][N][=C][Ring1][#C][N][C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][Ring1][O][C][C][Ring1][=Branch2][C][C][C][Ring1][Ring1] |
COc1cc(N)cc(OC[C@@H]2[C@H]3C[C@H]2N(C(=O)OC(C)(C)C)C3)c1 | 2,024,061,566 | [C][O][C][=C][C][Branch1][C][N][=C][C][Branch2][Ring1][N][O][C][C@@H1][C@H1][C][C@H1][Ring1][Ring2][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][=C][Ring2][Ring1][=Branch1] |
FCCCNC[C@@H]1CCn2nccc2C1 | 1,960,247,618 | [F][C][C][C][N][C][C@@H1][C][C][N][N][=C][C][=C][Ring1][Branch1][C][Ring1][=Branch2] |
O=C(Nc1c(Cl)ccc2c1CCO2)N[C@@H]1CCc2nc[nH]c2C1 | 570,608,669 | [O][=C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][C][O][Ring1][Branch1][N][C@@H1][C][C][C][N][=C][NH1][C][=Ring1][Branch1][C][Ring1][=Branch2] |
Cc1nc([C@H]2CCOC2)sc1C(=O)N1CCC(c2ccon2)CC1 | 633,646,022 | [C][C][N][=C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][S][C][=Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C][C][=C][O][N][=Ring1][Branch1][C][C][Ring1][O] |
O=Cc1cccn2c(-c3cccnc3)nnc12 | 258,199,829 | [O][=C][C][=C][C][=C][N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][=C][Ring1][#C][Ring1][O] |
Cc1cc(=NCC[C@@H]2CCNC2)[nH]cc1Cl | 2,212,676,925 | [C][C][=C][C][=Branch1][O][=N][C][C][C@@H1][C][C][N][C][Ring1][Branch1][NH1][C][=C][Ring1][=C][Cl] |
COCCNC[C@@H](C)NC(=O)CN1CCCCS1(=O)=O | 1,274,849,488 | [C][O][C][C][N][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O] |
CCCc1c(Cl)nc[nH]c1=NCc1nn(C)cc1Br | 393,648,531 | [C][C][C][C][=C][Branch1][C][Cl][N][=C][NH1][C][Ring1][#Branch1][=N][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][Br] |
N[C@H]1COC[C@@H]1OC[C@@H]1C[C@H]1c1ccccc1 | 1,910,752,915 | [N][C@H1][C][O][C][C@@H1][Ring1][Branch1][O][C][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CO[C@@H]1C[C@@H]2C[C@H](N(C)C[C@@H]3C[C@H]3OC)[C@H]2C1 | 1,909,310,784 | [C][O][C@@H1][C][C@@H1][C][C@H1][Branch1][=N][N][Branch1][C][C][C][C@@H1][C][C@H1][Ring1][Ring1][O][C][C@H1][Ring1][N][C][Ring1][#C] |
CC[C@@H](NC(=O)C(=O)Nc1cc(C2CC2)nn1-c1ccccc1)C(=O)N1CCOCC1 | 536,451,716 | [C][C][C@@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] |
CCCc1cc(F)nc(-c2ccc(Br)cc2Cl)n1 | 690,284,645 | [C][C][C][C][=C][C][Branch1][C][F][=N][C][Branch1][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl][=N][Ring1][#C] |
CC(C)[C@H]1CCCN(S(=O)(=O)[C@H](C)CBr)CC1 | 2,009,658,426 | [C][C][Branch1][C][C][C@H1][C][C][C][N][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][Branch1][C][C][C][Br][C][C][Ring1][=C] |
CCN(CCOCCO)Cc1nscc1C | 1,938,653,386 | [C][C][N][Branch1][#Branch1][C][C][O][C][C][O][C][C][=N][S][C][=C][Ring1][Branch1][C] |
CC(=O)[C@H](C)NC(=O)Nc1cccc(F)c1 | 83,153,230 | [C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
Cc1nnc([C@H](C)OC(=O)c2cc(-c3cccs3)nc3c2c(C)nn3-c2ccccc2)o1 | 744,478,163 | [C][C][=N][N][=C][Branch2][Ring2][O][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=C][Ring1][O][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][#C] |
CCc1cc(C(=O)NC[C@](C)(NC(=O)[C@H]2CC=CCC2)C2CC2)no1 | 1,499,579,384 | [C][C][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][Branch1][=C][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring2][Ring1][#Branch1] |
N[C@@H](CC(=O)NC1CCN(C2CCN(C(=O)c3cccnc3)CC2)CC1)c1cccnc1 | 1,834,762,069 | [N][C@@H1][Branch2][Ring2][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=C][C][C][Ring2][Ring1][Ring2][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CNC(=O)[C@H](CNC(=O)CN(Cc1cccnc1)c1ccccc1)Cc1ccc(F)cc1C | 1,299,887,108 | [C][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C] |
Cc1ccc(C=CC(=O)OCCCOCc2ccccc2)cc1Cl | 2,007,822,233 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=Branch1][C][=O][O][C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1][Cl] |
Cc1ccnnc1CN(C)C[C@H]1CCNC1(C)C | 2,072,648,431 | [C][C][=C][C][=N][N][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][C@H1][C][C][N][C][Ring1][Branch1][Branch1][C][C][C] |
CO[C@@H](C)C(=O)c1cc(Cl)cnc1N | 86,574,714 | [C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][N][=C][Ring1][#Branch1][N] |
C[C@@H](CN(C)c1nnc([C@H]2CCCO2)n1CCCN1CCCCC1=O)c1nccs1 | 1,303,681,865 | [C][C@@H1][Branch2][Ring2][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][N][Ring1][#Branch2][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][=O][C][=N][C][=C][S][Ring1][Branch1] |
CS[C@@H](C)CNC[C@@]12CCCN(CC1)C2 | 691,623,144 | [C][S][C@@H1][Branch1][C][C][C][N][C][C@@][C][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][Ring1][Branch2] |
CC[C@H](C)CCC(=O)NC[C@@H](C)NC(=O)c1ccc2c(c1)N(C)CC2 | 1,526,916,251 | [C][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][Ring1][#Branch1] |
COc1ccc(C(=O)N2C[C@@H](C)O[C@@]3(CCN(CC#N)C3)C2)nn1 | 1,071,230,331 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C@@][Branch1][N][C][C][N][Branch1][Ring2][C][C][#N][C][Ring1][Branch2][C][Ring1][=C][N][=N][Ring2][Ring1][=Branch1] |
CCn1cc(CC(=O)N2CC(N(C)C(=O)[C@H](O)C(C)C)C2)nn1 | 1,506,281,020 | [C][C][N][C][=C][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][Branch1][C][C][C][C][Ring1][=N][N][=N][Ring2][Ring1][Branch1] |
C[C@@H]1CCC[C@@H]1[C@H](O)[C@]12CC[C@H]1CNC2 | 1,962,543,609 | [C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C@H1][Branch1][C][O][C@][C][C][C@H1][Ring1][Ring2][C][N][C][Ring1][#Branch1] |
CCc1ccc(OCC(=O)N[C@]2(C)CCN(CC[C@@H](C)F)C2)cc1 | 1,393,121,681 | [C][C][C][=C][C][=C][Branch2][Ring1][O][O][C][C][=Branch1][C][=O][N][C@][Branch1][C][C][C][C][N][Branch1][Branch2][C][C][C@@H1][Branch1][C][C][F][C][Ring1][O][C][=C][Ring2][Ring1][=Branch1] |
CCc1onc(C)c1CN1CCC[C@@H](NC(=O)C[C@H](C)SC)C1 | 1,365,938,755 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][N][C][C][C][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][S][C][C][Ring1][=C] |
CC[C@@H](NC(=O)[C@H](C)NC1CC1)C(F)F | 1,963,170,134 | [C][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][C][Ring1][Ring1][C][Branch1][C][F][F] |
CCCN1CCN(CCNCc2ccc(Br)cc2)CC1 | 2,169,830,626 | [C][C][C][N][C][C][N][Branch1][S][C][C][N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][P] |
CO[C@H]1CC[C@](Nc2cc(I)ccc2Br)(C(=O)O)C1 | 2,350,158,644 | [C][O][C@H1][C][C][C@][Branch1][=C][N][C][=C][C][Branch1][C][I][=C][C][=C][Ring1][#Branch1][Br][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][P] |
CC(C)(C)OC(=O)N1CC[C@@H]2[C@@H](NC3(C(=O)O)CCN(Cc4ccccc4)CC3)C[C@H]21 | 2,304,611,960 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@@H1][C@@H1][Branch2][Ring1][N][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][C][C@H1][Ring2][Ring1][Branch1][Ring2][Ring1][Branch2] |
COc1ccc([C@@H](O)[C@H]2[C@@H]3C[C@H]2CN3)cc1 | 712,311,544 | [C][O][C][=C][C][=C][Branch1][#C][C@@H1][Branch1][C][O][C@H1][C@@H1][C][C@H1][Ring1][Ring2][C][N][Ring1][Branch1][C][=C][Ring1][=C] |
CCC[C@@H]1CC[C@@H](O)[C@H](CCS(C)(=O)=O)C1 | 44,470,256 | [C][C][C][C@@H1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=N] |
CC(C)(C)OC(=O)NCc1n[nH]c(=NC[C@]2(C)CCCCN2C(=O)OC(C)(C)C)o1 | 1,902,085,894 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Branch2][Ring1][O][=N][C][C@][Branch1][C][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][O][Ring2][Ring1][Branch1] |
CC(C)(C)OC(=O)N1Cc2ccccc2[C@H]1CC(=O)NC[C@](C)(O)C(=O)OC(C)(C)C | 1,638,232,437 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC(=O)N[C@@H]1CCc2c(nc(C(C)C)n2C)C1 | 76,091,041 | [C][C][=Branch1][C][=O][N][C@@H1][C][C][C][=C][Branch1][=C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][C][Ring1][=N] |
C[C@@H]1CN(C)CC[C@H]1N(C)C(=O)NCc1ccccc1OCC(=O)NC[C@H]1CCCO1 | 443,625,077 | [C][C@@H1][C][N][Branch1][C][C][C][C][C@H1][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][O][Ring1][Branch1] |
COCCCCCN1CCCC2(C1)CN(C(=O)c1cocc1C)C2 | 1,700,620,160 | [C][O][C][C][C][C][C][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][O][C][=C][Ring1][Branch1][C][C][Ring1][=N] |
Cc1cc(NC(=O)[C@@H]2[C@@H]3CCOC[C@H]32)ccc1O | 1,964,858,716 | [C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C@@H1][C@@H1][C][C][O][C][C@H1][Ring1][=Branch1][Ring1][#Branch1][=C][C][=C][Ring1][S][O] |