smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
COCC(=O)Nc1cccc(CNC(=O)C(=O)N[C@@H]2CCN(C(C)=O)c3ccccc32)c1 | 559,658,630 | [C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][P][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][=C][Ring2][Ring1][#Branch2] |
Cc1cc(C)c(C(=O)N2CC(N(C)C(=O)CC[C@H]3CCCCO3)C2)o1 | 1,379,480,579 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C@H1][C][C][C][C][O][Ring1][=Branch1][C][Ring1][S][O][Ring2][Ring1][Branch2] |
Cc1nccnc1[C@H](N)[C@@](C)(O)c1ccoc1 | 2,006,078,847 | [C][C][=N][C][=C][N][=C][Ring1][=Branch1][C@H1][Branch1][C][N][C@@][Branch1][C][C][Branch1][C][O][C][C][=C][O][C][=Ring1][Branch1] |
C[C@@H](C#N)C(=O)N1CCC2(CC1)C[C@H]2NC(=O)c1ccsn1 | 964,036,390 | [C][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][N][=Ring1][Branch1] |
O=C(NCCC1(CO)CCC1)C1CCOCC1 | 652,938,385 | [O][=C][Branch1][=C][N][C][C][C][Branch1][Ring1][C][O][C][C][C][Ring1][=Branch1][C][C][C][O][C][C][Ring1][=Branch1] |
Cc1sccc1CC(=O)NCCc1nc(-c2ccccc2)n[nH]1 | 346,248,745 | [C][C][S][C][=C][C][=Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O] |
C[C@H](Nc1ccccn1)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCc3ncc[nH]3)[C@H]2C1 | 1,791,480,831 | [C][C@H1][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][NH1][Ring1][Branch1][C@H1][Ring1][S][C][Ring2][Ring1][Ring2] |
COc1ccc(-c2cc(C(=O)NC[C@H]3CC(c4ccc(OC)c(F)c4)=NO3)no2)cc1 | 1,567,995,833 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C@H1][C][C][Branch1][S][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2][=N][O][Ring1][=C][=N][O][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N] |
CNC(=O)C1CCN(c2nnc(CC3CCCC3)n2C[C@@H](C)CN2CCCCC2)CC1 | 1,618,676,968 | [C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][S][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][Ring1][O][C][C@@H1][Branch1][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][O] |
C[C@@H]1CNCC[C@H]1NC1CC2(CC(F)C2)C1 | 2,243,019,873 | [C][C@@H1][C][N][C][C][C@H1][Ring1][=Branch1][N][C][C][C][Branch1][=Branch2][C][C][Branch1][C][F][C][Ring1][Branch1][C][Ring1][Branch2] |
CCOc1cc2c(cc1NC(=O)NNC(=O)CO)O[C@H](C)C2 | 755,571,533 | [C][C][O][C][=C][C][=C][Branch2][Ring1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][O][O][C@H1][Branch1][C][C][C][Ring1][P] |
C/C(=C/C(=O)NCC[C@@H](C)NC(=O)C1(C2CC2)CCOCC1)C1CC1 | 1,744,891,841 | [C][/C][=Branch2][Ring1][P][=C][/C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][O][C][C][Ring1][=Branch2][C][C][C][Ring1][Ring1] |
CCc1nn(C)c(CN2CCO[C@H](C(C)(C)C)C2)c1Br | 709,045,263 | [C][C][C][=N][N][Branch1][C][C][C][Branch2][Ring1][Ring2][C][N][C][C][O][C@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][=C][Ring1][P][Br] |
CN(c1nnc(-c2cc(-c3ccccc3)on2)n1C[C@H]1CCCO1)[C@@H]1CCN(C2CC2)C1 | 461,068,647 | [C][N][Branch2][Ring2][Ring2][C][=N][N][=C][Branch2][Ring1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][N][Ring1][S][C][C@H1][C][C][C][O][Ring1][Branch1][C@@H1][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2] |
Cc1cocc1CN1C[C@H](C(=O)O)CC1=O | 1,987,112,349 | [C][C][=C][O][C][=C][Ring1][Branch1][C][N][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][Branch2][=O] |
CS(=O)(=O)NCCc1ccc(C(=O)COC(=O)c2cc(Br)c[nH]2)s1 | 31,627,257 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][NH1][Ring1][=Branch1][S][Ring1][P] |
CCN[C@H](c1ccc(Br)cc1Cl)[C@@H]1CCCOCC1 | 2,230,349,464 | [C][C][N][C@H1][Branch1][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl][C@@H1][C][C][C][O][C][C][Ring1][#Branch1] |
CCn1cncc1Cn1cc([C@@H](N)C(C)C)nn1 | 305,909,320 | [C][C][N][C][=N][C][=C][Ring1][Branch1][C][N][C][=C][Branch1][#Branch2][C@@H1][Branch1][C][N][C][Branch1][C][C][C][N][=N][Ring1][#Branch2] |
CC1(C)[C@H]2CC(N=c3ccn4ccnc4[nH]3)C[C@@H]21 | 2,034,515,653 | [C][C][Branch1][C][C][C@H1][C][C][Branch1][#C][N][=C][C][=C][N][C][=C][N][=C][Ring1][Branch1][NH1][Ring1][=Branch2][C][C@@H1][Ring1][#C][Ring1][P] |
CCN1CCN=C1N(C)CC[C@H]1OCC[C@@H]1C | 2,307,387,622 | [C][C][N][C][C][N][=C][Ring1][Branch1][N][Branch1][C][C][C][C][C@H1][O][C][C][C@@H1][Ring1][Branch1][C] |
NC[C@]12CO[C@](C(=O)Nc3ccc(Cl)c(Br)c3)(C1)C2 | 2,142,253,745 | [N][C][C@][C][O][C@][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][Branch2][Branch1][Ring2][C][Ring1][S][C][Ring1][P] |
CC1(C)CO[C@H]1CN1CCC[C@@H](CCO)C1 | 1,976,430,079 | [C][C][Branch1][C][C][C][O][C@H1][Ring1][Branch1][C][N][C][C][C][C@@H1][Branch1][Ring2][C][C][O][C][Ring1][=Branch2] |
CC(C)(C)OCCCC(=O)[C@H]1C[C@@H](N)CCO1 | 2,304,670,533 | [C][C][Branch1][C][C][Branch1][C][C][O][C][C][C][C][=Branch1][C][=O][C@H1][C][C@@H1][Branch1][C][N][C][C][O][Ring1][#Branch1] |
CO[C@@H]1CC[C@@H]1[C@@H](Cc1cccc(Br)c1Cl)NN | 2,220,584,331 | [C][O][C@@H1][C][C][C@@H1][Ring1][Ring2][C@@H1][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][Cl][N][N] |
C[C@H]1CN(C[C@@H]2CCc3nccn32)CCCO1 | 2,306,970,326 | [C][C@H1][C][N][Branch1][=C][C][C@@H1][C][C][C][=N][C][=C][N][Ring1][Branch1][Ring1][Branch2][C][C][C][O][Ring1][S] |
CN(C)CCOCCNC[C@@H]1CC[C@H](F)C1 | 1,937,748,636 | [C][N][Branch1][C][C][C][C][O][C][C][N][C][C@@H1][C][C][C@H1][Branch1][C][F][C][Ring1][=Branch1] |
COc1ncsc1[C@H](N)[C@]1(C)CCN(C(=O)OC(C)(C)C)C1 | 1,933,332,014 | [C][O][C][N][=C][S][C][=Ring1][Branch1][C@H1][Branch1][C][N][C@][Branch1][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N] |
C[C@@H]1OCC[C@@H]1SC[C@@H]1CCCN1 | 235,312,600 | [C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][S][C][C@@H1][C][C][C][N][Ring1][Branch1] |
CC(C)(C)OC(=O)NCC1CCC(O)(c2ccn3nccc3n2)CC1 | 2,263,905,157 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][O][Branch1][=C][C][C][=C][N][N][=C][C][=C][Ring1][Branch1][N][=Ring1][=Branch2][C][C][Ring1][S] |
O=C(N[C@H]1CC[C@H]1C1CC1)c1c[nH]c(C(=O)O)c1 | 2,071,825,971 | [O][=C][Branch1][=N][N][C@H1][C][C][C@H1][Ring1][Ring2][C][C][C][Ring1][Ring1][C][=C][NH1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][Branch2] |
C[C@@H](Sc1nc2ccccc2s1)C(=O)N(C)CC1CN(C)C1 | 855,638,679 | [C][C@@H1][Branch1][#C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch1][C][C][C][Ring1][Branch1] |
CC1(C)OCC[C@H]1CN[C@H]1CCCOC1 | 658,334,326 | [C][C][Branch1][C][C][O][C][C][C@H1][Ring1][=Branch1][C][N][C@H1][C][C][C][O][C][Ring1][=Branch1] |
CCn1nccc1[C@@H](O)[C@@H](N)C1=C[C@H]2CC[C@H]1C2 | 2,081,585,491 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][=C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1] |
COc1cncnc1N1CCCCCC1 | 308,808,901 | [C][O][C][=C][N][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][#Branch1] |
COc1ncc([C@H]2NCC[C@H]2C(=O)O)cc1C | 1,953,028,170 | [C][O][C][=N][C][=C][Branch1][=N][C@H1][N][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=C][C] |
CCO[C@H]1CCCC[C@H]1N1CCC(=O)NC1=O | 1,998,885,558 | [C][C][O][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O] |
CC[C@H]1CCN1[C@@]1(CN)COCC1(C)C | 1,928,000,884 | [C][C][C@H1][C][C][N][Ring1][Ring2][C@@][Branch1][Ring1][C][N][C][O][C][C][Ring1][#Branch1][Branch1][C][C][C] |
Cc1cc(=NC[C@@H]2CCCN(C(=O)[C@@H]3CNC(=O)N3)C2)c(C#N)c[nH]1 | 1,060,080,864 | [C][C][=C][C][=Branch2][Ring1][O][=N][C][C@@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring1][=C][C][Branch1][Ring1][C][#N][=C][NH1][Ring2][Ring1][Branch2] |
Cc1nc(C)c(C(=O)NCCCCCCNC(=O)c2ccco2)o1 | 1,283,324,049 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][O][Ring2][Ring1][#Branch1] |
CC(C)[C@](N)(CCCN1CCC[C@@H](OCc2ccccc2)C1)C(=O)O | 2,066,304,817 | [C][C][Branch1][C][C][C@][Branch1][C][N][Branch2][Ring1][Branch2][C][C][C][N][C][C][C][C@@H1][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][=Branch1][C][=O][O] |
Cc1cccc(C(=O)NC/C=C\CNC(=O)c2cc(C)cc(C)n2)c1 | 1,357,535,743 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][/C][=C][\C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][=C][Ring2][Ring1][Branch2] |
O=C(Nc1ccnc(Oc2ccccc2)c1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 | 303,559,247 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=N][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C@H1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][#C] |
C=CCO[C@@H](C)C(=O)N1CC[C@@H](N(C)c2nc(C)nc(N(C)C)n2)C1 | 1,095,122,385 | [C][=C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][#Branch1][N][Branch1][C][C][C][=N][C][Branch1][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][#Branch2][C][Ring1][P] |
Cc1nnc(NC(=O)C[S@@](=O)Cc2c(F)cccc2Cl)s1 | 526,887,217 | [C][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][S@@][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][S][Ring2][Ring1][Ring2] |
N[C@@H](C(=O)NC[C@]1(F)C[C@H](C(=O)O)C1)[C@@H](O)C(F)(F)F | 2,280,087,720 | [N][C@@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@][Branch1][C][F][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][Branch2][C@@H1][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F] |
CC[C@H](C)CCC(=O)N(C)CCCNC(=O)[C@@H]1Cc2ccccc2O1 | 1,577,187,349 | [C][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] |
C[C@H]1COCCN1[C@](C)(C(=O)O)[C@H]1C[C@H]1C | 1,903,835,517 | [C][C@H1][C][O][C][C][N][Ring1][=Branch1][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][C][C@H1][Ring1][Ring1][C] |
c1cnc2nc(OC[C@@H]3NC[C@H]4C[C@@H]43)ccc2n1 | 2,078,272,265 | [C][=C][N][=C][N][=C][Branch1][=N][O][C][C@@H1][N][C][C@H1][C][C@@H1][Ring1][Ring1][Ring1][=Branch1][C][=C][C][Ring1][=C][=N][Ring2][Ring1][C] |
CCN[C@H](C)c1cc(Br)ccc1N1[C@H]2CCC[C@H]1CC2 | 380,647,045 | [C][C][N][C@H1][Branch1][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C@H1][C][C][C][C@H1][Ring1][=Branch1][C][C][Ring1][#Branch1] |
COCc1ccccc1CS(=O)(=O)N[C@H]1CCCc2occc21 | 344,233,708 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][C][C][C][C][O][C][=C][C][=Ring1][Branch1][Ring1][=Branch2] |
O=C1OCC[C@H]1CCCN[C@H]1C[C@H]2CC[C@H]1O2 | 1,334,410,226 | [O][=C][O][C][C][C@H1][Ring1][Branch1][C][C][C][N][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][O][Ring1][Branch1] |
CC[C@@H]1CCOC[C@@H]1O[C@@H](F)C(=O)O | 1,932,307,519 | [C][C][C@@H1][C][C][O][C][C@@H1][Ring1][=Branch1][O][C@@H1][Branch1][C][F][C][=Branch1][C][=O][O] |
C[C@]1(CO[C@@H]2CCCC[C@@H]2O)CCCN1 | 1,962,407,204 | [C][C@][Branch1][N][C][O][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][C][C][N][Ring1][=C] |
CN1CCC[C@@H]1CCC(=O)N(CCCNC(=O)C1(C)CCC1)C1CC1 | 1,720,664,283 | [C][N][C][C][C][C@@H1][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Ring1][Branch1][C][C][C][Ring1][Ring1] |
O=C(NCc1ccc(OCc2ccccn2)cc1)N(Cc1cccs1)Cc1cccs1 | 500,826,260 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][=C][C][=C][S][Ring1][Branch1] |
C[C@@H]1C[C@H]2C[C@]([C@@H](O)c3cnc4n3CCC4)(C2)O1 | 2,319,805,666 | [C][C@@H1][C][C@H1][C][C@][Branch1][P][C@@H1][Branch1][C][O][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][Branch1][Ring2][C][Ring1][=C][O][Ring1][P] |
COC(=O)C[C@H](C)N[C@H]1CCO[C@H](C(C)C)C1 | 383,856,120 | [C][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][N][C@H1][C][C][O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2] |
CC[C@@]1(C)CCN(C(=O)c2cn[nH]c(=N)c2)C1 | 2,251,401,607 | [C][C][C@@][Branch1][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=N][NH1][C][=Branch1][C][=N][C][=Ring1][#Branch1][C][Ring1][#C] |
Cn1c(Cl)cnc1C(=O)[C@@]12C[C@H]1C[C@@H](NC(=O)OC(C)(C)C)C2 | 1,979,288,604 | [C][N][C][Branch1][C][Cl][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@@][C][C@H1][Ring1][Ring1][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C] |
CO[C@H]1CC[C@@H](C(=O)OCc2ncc(C)o2)C1 | 1,331,430,633 | [C][O][C@H1][C][C][C@@H1][Branch1][P][C][=Branch1][C][=O][O][C][C][=N][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][Ring1][#C] |
O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1cccc2c1CCCC2 | 653,851,580 | [O][=C][Branch2][Ring1][N][N][C][C][C][C][N][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][Ring1][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1] |
CN(C[C@@H](O)CNCC1=CCCCC1)C(=O)C1CC(C(C)(C)C)C1 | 1,677,142,842 | [C][N][Branch1][P][C][C@@H1][Branch1][C][O][C][N][C][C][=C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2] |
CN(C(=O)C12C[C@@H]3C[C@H](C1)CC(C(F)(F)F)(C3)C2)c1nc2cc(Cl)ccc2s1 | 435,981,090 | [C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][C][C@@H1][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][Branch1][Ring2][C][Ring1][O][C][Ring1][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] |
CC(C)[C@H]1CN(C(=O)C23CCC(CC2)N3)CCN1Cc1ccccc1 | 1,971,022,484 | [C][C][Branch1][C][C][C@H1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][Ring1][#Branch1][C][C][N][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
NCCCc1noc(CC[C@@H]2CCCCO2)n1 | 69,403,623 | [N][C][C][C][C][=N][O][C][Branch1][O][C][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][=N][Ring1][=N] |
COC[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](C)N(C)C(=O)OC(C)(C)C)[C@H]2C1 | 1,789,756,744 | [C][O][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Ring2][Ring1][Ring2][C][Ring2][Ring1][Branch2] |
CCc1cccc([C@@H](O)CN2CCNCC2)c1 | 695,365,260 | [C][C][C][=C][C][=C][C][Branch1][=C][C@@H1][Branch1][C][O][C][N][C][C][N][C][C][Ring1][=Branch1][=C][Ring1][#C] |
O=C(NCCc1ccc(O)c(O)c1)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1 | 269,197,098 | [O][=C][Branch2][Ring1][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#C] |
Cc1ccc(C)c(S(=O)(=O)N2CCC(=CBr)C2)c1 | 2,052,256,214 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=Branch1][Ring1][=C][Br][C][Ring1][#Branch1][=C][Ring1][P] |
Cc1cc(C(F)F)oc1C(=O)N[C@H](C)CN(C)C(=O)COC(C)C | 1,404,996,074 | [C][C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][O][C][=Ring1][Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][Branch1][C][C][C] |
CCC=C1CCN(C[C@H]2CO[C@H](CN)C2)C1 | 1,915,352,845 | [C][C][C][=C][C][C][N][Branch1][=N][C][C@H1][C][O][C@H1][Branch1][Ring1][C][N][C][Ring1][#Branch1][C][Ring1][=N] |
O=C(CN1CCSCC1)N[C@H]1CCc2nc(NC(=O)[C@H]3CC[C@H](O)CC3)sc2C1 | 1,826,336,601 | [O][=C][Branch1][#Branch2][C][N][C][C][S][C][C][Ring1][=Branch1][N][C@H1][C][C][C][N][=C][Branch1][P][N][C][=Branch1][C][=O][C@H1][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][S][C][=Ring1][#C][C][Ring2][Ring1][Ring1] |
C[C@@H]1C[C@H](N[C@H](CO)C2(C)CC2)CCO1 | 1,930,711,195 | [C][C@@H1][C][C@H1][Branch1][#C][N][C@H1][Branch1][Ring1][C][O][C][Branch1][C][C][C][C][Ring1][Ring2][C][C][O][Ring1][=C] |
N#CCN1CC2(CC[C@H](CNC(=O)c3ccc(NC(N)=O)cc3)O2)C1 | 1,053,694,496 | [N][#C][C][N][C][C][Branch2][Ring1][P][C][C][C@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2][O][Ring2][Ring1][Ring1][C][Ring2][Ring1][=Branch1] |
CCc1nc(C#N)cc(NC[C@@H](O)CN(C)C(=O)C2CCOCC2)n1 | 1,124,059,449 | [C][C][C][=N][C][Branch1][Ring1][C][#N][=C][C][Branch2][Ring1][Branch2][N][C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] |
COC(=O)c1ccnc(OCC(C)(C)OC)n1 | 2,302,408,267 | [C][O][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][N][O][C][C][Branch1][C][C][Branch1][C][C][O][C][=N][Ring1][=N] |
CS[C@@H](C)C(=O)NC[C@H](C)N(C)Cc1nsc2ccccc12 | 1,447,989,407 | [C][S][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][C][=N][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] |
C[C@H]1CC[C@H](CN2C3CCC2(CO)CC3)O1 | 722,976,988 | [C][C@H1][C][C][C@H1][Branch1][P][C][N][C][C][C][C][Ring1][Branch1][Branch1][Ring1][C][O][C][C][Ring1][Branch2][O][Ring1][#C] |
Cc1cccc(/C=C/C(=O)N[C@H]2CCSc3ccc(F)cc32)c1 | 16,110,723 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][/C][=C][/C][=Branch1][C][=O][N][C@H1][C][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][=C][Ring2][Ring1][=Branch1] |
Cc1ccc(C(=O)NNC(=O)CN2CCC[C@@H](CO)C2)cc1 | 921,206,806 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][N][C][C][C][C@@H1][Branch1][Ring1][C][O][C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] |
CCc1cnnc([C@@H](F)[C@]2(C)COCCN2)c1 | 2,250,873,850 | [C][C][C][=C][N][=N][C][Branch1][S][C@@H1][Branch1][C][F][C@][Branch1][C][C][C][O][C][C][N][Ring1][#Branch1][=C][Ring1][#C] |
C[C@@H](CN)N[C@@H](C)Cc1c(F)cccc1F | 235,143,984 | [C][C@@H1][Branch1][Ring1][C][N][N][C@@H1][Branch1][C][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] |
COC(=O)[C@H](C)[C@@H](C)NC1CC(F)C1 | 1,929,682,962 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][C][C][Branch1][C][F][C][Ring1][Branch1] |
CC(C)(C)OC(=O)N[C@H]1CC[C@H](C(=O)O)N(C(=O)c2ccsc2Br)C1 | 2,068,507,087 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][Br][C][Ring1][P] |
CC[C@H](F)C(=O)NC[C@@H](NC(=O)Cc1cc(C)cc(C)c1)C(C)C | 1,500,910,078 | [C][C][C@H1][Branch1][C][F][C][=Branch1][C][=O][N][C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][C][C][C] |
CCCCSc1nnc(S[C@@H](C)C(=O)Nc2cc(C)c(Cl)cc2OC)s1 | 17,110,862 | [C][C][C][C][S][C][=N][N][=C][Branch2][Ring1][O][S][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][O][C][S][Ring2][Ring1][Branch1] |
CNCCCC[C@H](C)N(C)c1ccnn1C | 1,901,761,412 | [C][N][C][C][C][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=C][C][=N][N][Ring1][Branch1][C] |
CCC1(CN2C3CCC2([C@@H](C)O)CC3)COC1 | 2,250,050,262 | [C][C][C][Branch2][Ring1][Ring2][C][N][C][C][C][C][Ring1][Branch1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][C][Ring1][=Branch2][C][O][C][Ring1][#C] |
O=C(Cc1ccc(NC(=O)c2cc3ccccc3o2)cc1)OCc1csc(C2CC2)n1 | 783,139,718 | [O][=C][Branch2][Ring1][S][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring2][Ring1][C][O][C][C][=C][S][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2] |
C=C/C(C)=C/CC(=O)NCCCNC(=O)c1cc2c(o1)CCCC2 | 1,575,899,399 | [C][=C][/C][Branch1][C][C][=C][/C][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][C][C][C][Ring1][#Branch1] |
CCCSCC(=O)N(CC)CCNCC | 1,716,206,466 | [C][C][C][S][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][N][C][C] |
C[C@H](CF)N[C@@H]1CCCC(F)(F)[C@@H]1O | 1,955,462,286 | [C][C@H1][Branch1][Ring1][C][F][N][C@@H1][C][C][C][C][Branch1][C][F][Branch1][C][F][C@@H1][Ring1][Branch2][O] |
CC(=O)c1c(F)cncc1N1CCC([C@](C)(O)C(F)(F)F)CC1 | 893,211,641 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=N][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][S][C@][Branch1][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][=N] |
C#CCSCCNC(=O)C(=O)Nc1ncc(C(C)C)s1 | 190,538,403 | [C][#C][C][S][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][Ring1][Branch2] |
CN(C[C@@H]1C[C@@H]2CNC[C@@H]21)[C@H]1CN(Cc2ccccc2)C(C)(C)C1 | 1,907,317,080 | [C][N][Branch1][=N][C][C@@H1][C][C@@H1][C][N][C][C@@H1][Ring1][Branch1][Ring1][#Branch1][C@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring1][=C] |
CC(C)(C)[C@@H](N)COC[C@H]1COCCCO1 | 1,939,097,493 | [C][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][N][C][O][C][C@H1][C][O][C][C][C][O][Ring1][#Branch1] |
O=C(Nc1ccccc1N1C[C@H]2CC[C@H]1C2)N[C@@H](c1cccc(F)c1F)C(F)(F)F | 448,059,528 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][N][C@@H1][Branch1][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][Branch1][C][F][Branch1][C][F][F] |
Cc1cc(NC[C@@H]2CCCO2)ncc1N | 36,244,985 | [C][C][=C][C][Branch1][#Branch2][N][C][C@@H1][C][C][C][O][Ring1][Branch1][=N][C][=C][Ring1][=N][N] |
COc1cc(OC)c(NC(=O)COC(=O)c2ccc(Cl)c(OC)c2N)cc1Cl | 814,603,915 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][N][C][=C][Ring2][Ring1][=Branch2][Cl] |
CN1C(=O)CC[C@@H]1C(O)=Nc1cccc(CN2CCOCC2)c1 | 329,941,239 | [C][N][C][=Branch1][C][=O][C][C][C@@H1][Ring1][=Branch1][C][Branch1][C][O][=N][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N] |