smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C[C@@H]1CC[C@H](Oc2cc(NN)cnn2)[C@H](C)C1 | 1,996,622,010 | [C][C@@H1][C][C][C@H1][Branch1][=C][O][C][=C][C][Branch1][Ring1][N][N][=C][N][=N][Ring1][Branch2][C@H1][Branch1][C][C][C][Ring1][S] |
C[C@@H]1CCN[C@@H]1[C@H]1NCC2(CCCC2)O1 | 1,930,839,497 | [C][C@@H1][C][C][N][C@@H1][Ring1][Branch1][C@H1][N][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][O][Ring1][=Branch2] |
C=CCN(C1CC1)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1 | 271,645,805 | [C][=C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] |
CCCS(=O)(=O)c1c(N)nsc1N[C@H](COC)C(N)=O | 2,186,564,886 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][N][=N][S][C][=Ring1][=Branch1][N][C@H1][Branch1][Ring2][C][O][C][C][Branch1][C][N][=O] |
COCCn1c(-c2nn(C)c(=O)c3ccccc23)nnc1N1CCC(Cn2cncn2)CC1 | 812,066,331 | [C][O][C][C][N][C][Branch2][Ring1][Branch1][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][=N][N][=C][Ring1][P][N][C][C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][C][Ring1][N] |
C=CCS(=O)(=O)CCNC(=O)CN1C(=C)c2ccccc2C1=O | 272,793,886 | [C][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] |
Cc1coc([C@H](N)[C@](C)(O)[C@H]2[C@H]3C[C@H]2N(C(=O)OC(C)(C)C)C3)c1 | 1,921,849,079 | [C][C][=C][O][C][Branch2][Ring2][Branch1][C@H1][Branch1][C][N][C@][Branch1][C][C][Branch1][C][O][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] |
CC(=O)N[C@H](C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cc3cccnc3)[C@H]2C1)C(C)(C)C | 1,787,095,050 | [C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C@H1][Ring1][S][C][Ring2][Ring1][Ring2][C][Branch1][C][C][Branch1][C][C][C] |
Cc1ccc([C@@H](NC(=O)c2cccc3ccccc23)c2cccc(S(C)(=O)=O)c2)cc1 | 464,356,439 | [C][C][=C][C][=C][Branch2][Ring2][#Branch2][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][=C] |
Cc1cc(F)ncc1C(=O)Nc1ccc[n+]([O-])c1 | 1,133,373,897 | [C][C][=C][C][Branch1][C][F][=N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N+1][Branch1][C][O-1][=C][Ring1][#Branch1] |
C[C@]1(NC(=O)/C=C/c2ccco2)CCN(Cc2cc(C3CC3)no2)C1 | 1,569,628,122 | [C][C@][Branch1][#C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][O][Ring1][Branch1][C][C][N][Branch1][S][C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][Ring2][Ring1][Branch2] |
C[C@H](CNC(=O)c1cccc2c1COCC2)NC(=O)C1(C)CCCC1 | 1,410,250,033 | [C][C@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1] |
COCC(=O)N[C@]12CCC[C@H]1CN(c1nc(C)ccc1C#N)C2 | 1,093,062,977 | [C][O][C][C][=Branch1][C][=O][N][C@][C][C][C][C@H1][Ring1][Branch1][C][N][Branch1][=C][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][#N][C][Ring1][P] |
C=CCNC(=O)[C@H](C)N1C[C@H]2CN(C(=O)c3cccnc3)C[C@H]2C1 | 1,754,841,732 | [C][=C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C@H1][Ring1][=N][C][Ring1][S] |
CCn1nc(C(=O)NC[C@@]23CCCO[C@@H]2CCN(C(=O)CCc2cnn(C)c2)C3)cc1C | 1,779,833,752 | [C][C][N][N][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C@@][C][C][C][O][C@@H1][Ring1][=Branch1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=N][C] |
CC(C)(C)OC(=O)[C@@H](N)C[C@H]1CC2(CC2)CO1 | 2,001,625,423 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C@H1][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][O][Ring1][#Branch1] |
C[C@@H]1c2ccsc2CCN1C(=O)NCCCNCc1cccnc1 | 418,327,429 | [C][C@@H1][C][C][=C][S][C][=Ring1][Branch1][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
C[C@@H]1C[C@@H]1[C@H](OCCN)c1cc(Br)c2c(c1)OCO2 | 2,277,253,130 | [C][C@@H1][C][C@@H1][Ring1][Ring1][C@H1][Branch1][Branch1][O][C][C][N][C][=C][C][Branch1][C][Br][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][O][Ring1][=Branch1] |
NS(=O)(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)CC1 | 442,960,144 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][C][C][Ring2][Ring1][=Branch2] |
C[C@H](C(=O)N(C)C)N(C)CCNC(=O)CCCS(C)(=O)=O | 1,437,528,679 | [C][C@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] |
Cc1c(N)ccc(=O)n1CCC(F)(F)Cl | 402,064,975 | [C][C][=C][Branch1][C][N][C][=C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][C][Branch1][C][F][Branch1][C][F][Cl] |
C[C@H]1Cc2ccc(C(=O)C(=O)O)cc2O1 | 258,031,590 | [C][C@H1][C][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][=C][Ring1][O][O][Ring1][=C] |
O=C(CC1CCCC1)N1CC2(CCCN(CCOCC3CC3)C2)C1 | 1,571,028,322 | [O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][C][C][Branch2][Ring1][Ring1][C][C][C][N][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][Ring1][=N][C][Ring1][S] |
Cn1nc(Br)cc1[C@H](O)[C@H](N)C[C@H]1CCC12CCC2 | 2,266,222,153 | [C][N][N][=C][Branch1][C][Br][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@H1][Branch1][C][N][C][C@H1][C][C][C][Ring1][Ring2][C][C][C][Ring1][Ring2] |
CC(C)(C(=O)NC[C@H]1CCC1=O)C(F)F | 1,961,934,420 | [C][C][Branch1][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][Ring1][Ring2][=O][C][Branch1][C][F][F] |
CN1CCCC[C@H](N(C)C(=O)NC2CCC(C3CCC3)CC2)C1=O | 1,428,034,385 | [C][N][C][C][C][C][C@H1][Branch2][Ring1][#Branch2][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][C][Ring1][#Branch2][C][Ring2][Ring1][=Branch1][=O] |
C[C@H](CNC(=O)C(C)(F)F)NC[C@@H](O)CN1C(=O)CCC1=O | 1,731,574,919 | [C][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][F][F][N][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O] |
CC1(C)CN(C(=O)c2ccc(N)cc2)C[C@H]1O | 387,892,644 | [C][C][Branch1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C@H1][Ring1][#C][O] |
CC(C)(C)OC(=O)N[C@H]1CCSC2(CC(C(=O)N[C@](C)(C(N)=O)c3ccccc3)C2)C1 | 1,631,171,257 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][C][C][S][C][Branch2][Ring2][C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1] |
FC1(CN[C@@H]2CCCOC23CNC3)CCCC1 | 2,001,402,756 | [F][C][Branch1][S][C][N][C@@H1][C][C][C][O][C][Ring1][=Branch1][C][N][C][Ring1][Ring2][C][C][C][C][Ring1][S] |
CC1(C)CO[C@H](CNCc2cn[nH]c2)C1 | 717,634,525 | [C][C][Branch1][C][C][C][O][C@H1][Branch1][O][C][N][C][C][C][=N][NH1][C][=Ring1][Branch1][C][Ring1][=C] |
CN(CCNC(=O)C(=O)Nc1cnn(-c2ccccc2S(C)(=O)=O)c1)C1CCCC1 | 490,507,241 | [C][N][Branch2][Ring2][=Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Ring1][#C][C][C][C][C][C][Ring1][Branch1] |
CC(C)CNC(=O)[C@H]1CSCN1C(=O)CC[S@](=O)c1ccc2c(c1)OCCO2 | 524,814,606 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][C][S][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][S@][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] |
C[C@H](C1CCN(C(=O)OC(C)(C)C)CC1)[C@@H](O)CC1=CCCCC1 | 2,247,509,401 | [C][C@H1][Branch2][Ring1][Branch2][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C@@H1][Branch1][C][O][C][C][=C][C][C][C][C][Ring1][=Branch1] |
C[C@]1(C(=O)OCCOC2CC2)C=CCCN1 | 2,212,456,198 | [C][C@][Branch1][=C][C][=Branch1][C][=O][O][C][C][O][C][C][C][Ring1][Ring1][C][=C][C][C][N][Ring1][#C] |
O=C([C@@H]1CC[C@@H]2CCC(=O)N2C1)N1CC2(CCCN2C(=O)COc2ccc(F)cc2)C1 | 1,842,687,401 | [O][=C][Branch1][P][C@@H1][C][C][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring1][#Branch2][N][C][C][Branch2][Ring1][Branch2][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1] |
CN[C@@H](c1cnsc1)[C@H](O)c1coc(C)n1 | 1,979,968,488 | [C][N][C@@H1][Branch1][Branch2][C][C][=N][S][C][=Ring1][Branch1][C@H1][Branch1][C][O][C][=C][O][C][Branch1][C][C][=N][Ring1][=Branch1] |
CCc1nnc(N2CCO[C@H](c3noc(C)n3)C2)n1C[C@H](N1CCOCC1)C(F)(F)F | 1,694,759,243 | [C][C][C][=N][N][=C][Branch2][Ring1][Branch1][N][C][C][O][C@H1][Branch1][O][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][Ring1][N][N][Ring1][P][C][C@H1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
CCN(C[C@H](C)C#N)C(=O)CN1CC[C@@H](C(=O)OC)C[C@H]1C(=O)O | 1,596,229,939 | [C][C][N][Branch1][Branch2][C][C@H1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][N][C][C][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][O] |
CCN[C@@H](Cc1cccnc1)c1ccc(=N)[nH]c1 | 2,050,060,473 | [C][C][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=C][C][=Branch1][C][=N][NH1][C][=Ring1][#Branch1] |
Cc1c[nH]c(=N)n1Cc1cscc1F | 1,885,655,742 | [C][C][=C][NH1][C][=Branch1][C][=N][N][Ring1][=Branch1][C][C][=C][S][C][=C][Ring1][Branch1][F] |
Cc1cnc(C(=O)N[C@@H](C)CN(C)C[C@@H](O)C2CCCCC2)c(C)c1 | 1,422,858,322 | [C][C][=C][N][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][C@@H1][Branch1][C][O][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] |
C[C@]1(CNC2C[C@@H]3CC[C@H](C2)N3)CC1(F)F | 665,265,565 | [C][C@][Branch1][P][C][N][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][Ring1][=N][Branch1][C][F][F] |
CN(C)C(=O)CN1CCCC[C@@H]1[C@@H]1CCCO1 | 1,655,093,082 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C@@H1][C][C][C][O][Ring1][Branch1] |
Cc1ccn(-c2ccccc2CNC(=O)c2ccnn2CC(C)C)n1 | 648,328,314 | [C][C][C][=C][N][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][C][Branch1][C][C][C][N][=Ring2][Ring1][Branch2] |
O=C(CCc1ccc2c(c1)OC(F)(F)O2)NC[C@H]1CCCS1 | 1,361,477,078 | [O][=C][Branch2][Ring1][Branch2][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][O][Ring1][Branch2][N][C][C@H1][C][C][C][S][Ring1][Branch1] |
CN1CC[C@@H](CNC(=O)[C@H]2CCc3cc(Br)ccc32)C1 | 570,517,101 | [C][N][C][C][C@@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C@H1][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][Ring2][Ring1][Ring1] |
COC[C@@]1(C)C[C@@H]1CN=c1[nH]ccnc1F | 2,243,798,756 | [C][O][C][C@@][Branch1][C][C][C][C@@H1][Ring1][Ring2][C][N][=C][NH1][C][=C][N][=C][Ring1][=Branch1][F] |
CN(C)S(=O)(=O)[C@@H]1CCN(C(=O)[C@@]23CCNC[C@H]2C3)C1 | 2,279,270,039 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C@@][C][C][N][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch1][C][Ring1][=C] |
CC[S@](=O)CCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@]1(F)CCCCC1(F)F | 1,797,206,170 | [C][C][S@][=Branch1][C][=O][C][C][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][Branch1][C][F][F] |
C[C@@H](N)[C@@H]1CCCCN1c1cccc(=N)[nH]1 | 1,981,922,174 | [C][C@@H1][Branch1][C][N][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][C][=N][NH1][Ring1][#Branch1] |
N[C@]12C[C@](CNC3CC([C@@H]4CCOC4)C3)(C1)C2 | 2,303,901,221 | [N][C@][C][C@][Branch2][Ring1][C][C][N][C][C][C][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][C][Ring1][=Branch2][Branch1][Ring2][C][Ring1][#C][C][Ring1][S] |
CNC(=O)C1CCN(C(=O)CN(C)CCNC(=O)C2CC2)CC1 | 1,371,891,806 | [C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][Ring1] |
C[C@@H](CCN(C)C)C(=O)Nc1ccccc1CN1CCSCC1 | 1,361,690,866 | [C][C@@H1][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][S][C][C][Ring1][=Branch1] |
C[C@](O)(Cc1ccccn1)C[C@@H]1CCCO1 | 689,803,618 | [C][C@][Branch1][C][O][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C@@H1][C][C][C][O][Ring1][Branch1] |
CCCN1CC[C@H](CN[C@H](C)CCNC)C1 | 1,980,104,877 | [C][C][C][N][C][C][C@H1][Branch1][O][C][N][C@H1][Branch1][C][C][C][C][N][C][C][Ring1][=N] |
CNC(=O)CN(Cc1ccccc1)C(=O)c1ccc2n1CCN(C(=O)OC(C)(C)C)[C@@H]2C | 1,643,080,091 | [C][N][C][=Branch1][C][=O][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Ring1][=N][C] |
CCO[C@]1(c2nnc(N3CCC[C@H](OC)C3)n2CC2(CS(C)(=O)=O)CC2)CCOC1 | 1,765,897,845 | [C][C][O][C@][Branch2][Ring2][#Branch1][C][=N][N][=C][Branch1][=N][N][C][C][C][C@H1][Branch1][Ring1][O][C][C][Ring1][Branch2][N][Ring1][=N][C][C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][Branch2][C][C][O][C][Ring2][Ring1][O] |
C=CCN1C[C@H](O)[C@H](NC(=O)c2csc3c2CC[C@H](C)C3)C1 | 1,084,022,314 | [C][=C][C][N][C][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][Ring1] |
C[C@H](CNCc1nnc(C(C)(C)C)o1)CNC(=O)/C=C/c1ccco1 | 1,495,614,695 | [C][C@H1][Branch2][Ring1][Branch1][C][N][C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=Branch2][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][O][Ring1][Branch1] |
CC(C)NC(=O)NCCN1CCN(C(=O)c2c[nH]c(C#N)c2)CC1 | 1,112,772,771 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][C][C][Ring1][#C] |
Cc1cc(C(=O)O)ccc1N(CCC(F)(F)F)Cc1ccccc1 | 1,946,813,506 | [C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1c(N[C@H]2CCNC2(C)C)cccc1C(N)=O | 2,035,986,640 | [C][C][=C][Branch1][=N][N][C@H1][C][C][N][C][Ring1][Branch1][Branch1][C][C][C][C][=C][C][=C][Ring1][=C][C][Branch1][C][N][=O] |
C[C@@H](CN)S[C@H](C)C[C@H]1CCOC1 | 1,893,749,718 | [C][C@@H1][Branch1][Ring1][C][N][S][C@H1][Branch1][C][C][C][C@H1][C][C][O][C][Ring1][Branch1] |
COC1(C[C@@](C)(CO)C2CC2)CCOCC1 | 2,242,963,351 | [C][O][C][Branch1][#C][C][C@@][Branch1][C][C][Branch1][Ring1][C][O][C][C][C][Ring1][Ring1][C][C][O][C][C][Ring1][=C] |
Cc1c(CN[C@H](C)CCc2nccs2)ccc(Cl)c1Cl | 2,366,023,241 | [C][C][=C][Branch1][S][C][N][C@H1][Branch1][C][C][C][C][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][Ring2][Ring1][C][Cl] |
COCCCCNC[C@@H]1CN(C(=O)c2c(C)cccc2F)C[C@@H]1C | 1,733,557,940 | [C][O][C][C][C][C][N][C][C@@H1][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][F][C][C@@H1][Ring1][#C][C] |
CCOCCCC(=O)OC1CCN(c2nncc3ccccc23)CC1 | 176,965,719 | [C][C][O][C][C][C][C][=Branch1][C][=O][O][C][C][C][N][Branch1][#C][C][=N][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][S] |
CCN[C@@H]1C[C@H](OC[C@@H]2OCC[C@@H]2C)[C@H]1OC | 1,947,071,288 | [C][C][N][C@@H1][C][C@H1][Branch1][O][O][C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][C][C@H1][Ring1][N][O][C] |
CCOCCOC[C@H]1C[C@@H]1CNCC(C)C | 1,936,094,640 | [C][C][O][C][C][O][C][C@H1][C][C@@H1][Ring1][Ring1][C][N][C][C][Branch1][C][C][C] |
CC[C@H]1CCNC[C@]1(O)C(=O)CCC1CCC1 | 1,999,912,881 | [C][C][C@H1][C][C][N][C][C@][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Ring2] |
CCN(CC)C(=O)c1cc(F)cnc1N | 233,450,489 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][N][=C][Ring1][#Branch1][N] |
C#CCCN[C@@H]1CN(C(=O)Cc2cn(C)nc2Cl)C[C@H]1C | 1,215,536,105 | [C][#C][C][C][N][C@@H1][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][Cl][C][C@H1][Ring1][#C][C] |
O=C1C[C@H]2CC[C@@H](C2)N1CCC[C@@H]1CCCN1 | 2,003,140,449 | [O][=C][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][N][Ring1][Branch2][C][C][C][C@@H1][C][C][C][N][Ring1][Branch1] |
CN(c1nnc(C2CCCC2)n1CC1(C)CCOCC1)[C@H]1CCOC1 | 1,552,942,492 | [C][N][Branch2][Ring1][=N][C][=N][N][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][Ring1][#Branch2][C][C][Branch1][C][C][C][C][O][C][C][Ring1][#Branch1][C@H1][C][C][O][C][Ring1][Branch1] |
CCN1C[C@H]([C@@H]2CC[C@@H]3C[C@@H]3C2)[C@@H](O)C1 | 1,957,500,066 | [C][C][N][C][C@H1][Branch1][N][C@@H1][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][#Branch1][C@@H1][Branch1][C][O][C][Ring1][=N] |
COCCC(=O)N[C@@H]1CN(C(=O)c2nnn(C)n2)CC1(C)C | 1,395,315,808 | [C][O][C][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][N][=N][N][Branch1][C][C][N][=Ring1][=Branch1][C][C][Ring1][=N][Branch1][C][C][C] |
CN=c1nc(-c2c(C)ccnc2OC)c(C)c[nH]1 | 2,321,179,646 | [C][N][=C][N][=C][Branch1][=C][C][=C][Branch1][C][C][C][=C][N][=C][Ring1][#Branch1][O][C][C][Branch1][C][C][=C][NH1][Ring1][S] |
CC1(C)CN(C[C@@H]2CCC3(CC3)C2)CCCN1Cc1ccccc1 | 2,018,200,756 | [C][C][Branch1][C][C][C][N][Branch1][#C][C][C@@H1][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][#Branch1][C][C][C][N][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCC1(NC(=O)[C@@H]2CO[C@H](C)C2)CCNCC1 | 1,995,988,087 | [C][C][C][Branch1][S][N][C][=Branch1][C][=O][C@@H1][C][O][C@H1][Branch1][C][C][C][Ring1][=Branch1][C][C][N][C][C][Ring1][#C] |
Cc1nn(C)cc1CC(=O)N1CC[C@@H]2[C@H](CCN2CCCC(C)C)C1 | 1,422,250,973 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C@@H1][C@H1][Branch1][=C][C][C][N][Ring1][Branch1][C][C][C][C][Branch1][C][C][C][C][Ring1][#C] |
Cc1conc1CN[C@H](C)CCNC(=O)[C@H](C)Cc1ccccc1 | 1,442,340,237 | [C][C][=C][O][N][=C][Ring1][Branch1][C][N][C@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCCn1cnc([C@@H](N)CCCNC(=O)OCc2ccccc2)c1 | 2,209,749,939 | [C][C][C][N][C][=N][C][Branch2][Ring1][#Branch1][C@@H1][Branch1][C][N][C][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] |
Cc1cnoc1C(=O)NC1(CNC(=O)C2[C@@H]3CCC[C@@H]23)CCCCC1 | 1,395,232,764 | [C][C][C][=N][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][P][C][N][C][=Branch1][C][=O][C][C@@H1][C][C][C][C@@H1][Ring1][=Branch1][Ring1][Branch1][C][C][C][C][C][Ring1][S] |
COc1cnc(C(F)F)c(O)c1CN | 238,399,156 | [C][O][C][=C][N][=C][Branch1][=Branch1][C][Branch1][C][F][F][C][Branch1][C][O][=C][Ring1][#Branch2][C][N] |
CC(C(=O)N(C)CCN(C)C(=O)C[C@H]1CC[C@@H](C)O1)=C1CCCC1 | 1,582,942,454 | [C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C@H1][C][C][C@@H1][Branch1][C][C][O][Ring1][=Branch1][=C][C][C][C][C][Ring1][Branch1] |
Cc1cnc(Cn2c(C(=O)O)cnc2C)s1 | 1,935,590,837 | [C][C][=C][N][=C][Branch1][P][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][=C][Ring1][Branch2][C][S][Ring1][#C] |
CN[C@H](C)c1cnc([C@@H]2CCCNC2)s1 | 258,291,934 | [C][N][C@H1][Branch1][C][C][C][=C][N][=C][Branch1][=Branch2][C@@H1][C][C][C][N][C][Ring1][=Branch1][S][Ring1][O] |
N[C@@H](C1COC1)[C@@H]1CCc2ccccc21 | 1,975,012,865 | [N][C@@H1][Branch1][#Branch1][C][C][O][C][Ring1][Ring2][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] |
O=C(O)[C@@H]1C[C@H]1CN1CC[C@@H](C(F)(F)F)C1 | 1,936,083,431 | [O][=C][Branch1][C][O][C@@H1][C][C@H1][Ring1][Ring1][C][N][C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=Branch2] |
CCNC[C@H](COC)N1C[C@H](C)C[C@@H](C)[C@@H]1C | 300,019,915 | [C][C][N][C][C@H1][Branch1][Ring2][C][O][C][N][C][C@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C@@H1][Ring1][Branch2][C] |
CCN1CC[C@H](N(C)CC2[C@H]3CCC[C@H]23)C1=O | 1,995,819,221 | [C][C][N][C][C][C@H1][Branch1][S][N][Branch1][C][C][C][C][C@H1][C][C][C][C@H1][Ring1][=Branch1][Ring1][Branch1][C][Ring1][=C][=O] |
O=C(O)C1(OC2CC(n3cncn3)C2)CCC1 | 2,012,089,715 | [O][=C][Branch1][C][O][C][Branch1][P][O][C][C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][=Branch2][C][C][C][Ring1][=C] |
O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)[C@H]1CC12CCS(=O)(=O)CC2 | 484,087,852 | [O][=C][Branch2][Ring1][O][N][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=C][O][C@H1][C][C][Ring1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2] |
Cc1c(C(N)=S)[nH]ccc1=NCc1ccon1 | 2,250,751,651 | [C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=S][NH1][C][=C][C][Ring1][=Branch2][=N][C][C][C][=C][O][N][=Ring1][Branch1] |
COC[C@@H]1CCO[C@@H]1c1nnc(N(C)CCC2CCOCC2)n1CC[C@@H]1CCCCO1 | 1,712,629,458 | [C][O][C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][=N][N][=C][Branch1][#C][N][Branch1][C][C][C][C][C][C][C][O][C][C][Ring1][=Branch1][N][Ring1][#C][C][C][C@@H1][C][C][C][C][O][Ring1][=Branch1] |
COC[C@@H]1CN(c2nnc(-c3ccc(Cl)cc3OC)n2Cc2ccc(F)cn2)CCO1 | 1,697,889,396 | [C][O][C][C@@H1][C][N][Branch2][Ring2][Ring1][C][=N][N][=C][Branch1][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][N][Ring1][=C][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][C][O][Ring2][Ring1][N] |
CO[C@@H]1CC(OCc2cnc(C)cc2Br)C[C@H]1OC | 2,337,820,619 | [C][O][C@@H1][C][C][Branch1][#C][O][C][C][=C][N][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Br][C][C@H1][Ring1][#C][O][C] |
CN(C[C@H](N)CN)c1cccc2ccccc12 | 259,203,381 | [C][N][Branch1][Branch2][C][C@H1][Branch1][C][N][C][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] |
Cn1ccnc1C[C@@H]1Cc2ccccc2[C@@H]1N | 689,608,726 | [C][N][C][=C][N][=C][Ring1][Branch1][C][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][=Branch2][N] |