smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
COCCCCN1CCC2(CC1)C[C@@H]2NC(=O)[C@@H]1C[C@H]1C1CCC1 | 1,266,380,494 | [C][O][C][C][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][C][Ring1][Ring2] |
CC(C)Cc1ccc(CNC[C@@H](O)CN(C)C(=O)[C@@H]2CC23CC3)cc1 | 1,486,301,404 | [C][C][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Branch1] |
CC(C)(C)OC(=O)N[C@@H]1C[C@H]2CC[C@H]1C[C@@H]2NCCc1cnc[nH]1 | 2,248,822,336 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][N][C][C][C][=C][N][=C][NH1][Ring1][Branch1] |
CCc1cnc(N2CCN([C@@H]3CC(=O)N(c4cc(C)c(Cl)cc4OC)C3=O)CC2)s1 | 462,277,247 | [C][C][C][=C][N][=C][Branch2][Ring2][#Branch2][N][C][C][N][Branch2][Ring1][=C][C@@H1][C][C][=Branch1][C][=O][N][Branch1][P][C][=C][C][Branch1][C][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][O][C][C][Ring1][S][=O][C][C][Ring2][Ring1][#Branch1][S][Ring2][Ring1][N] |
Cn1ncc(Br)c1S(=O)(=O)N1CC[C@@H](O)C1 | 1,936,783,302 | [C][N][N][=C][C][Branch1][C][Br][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1] |
FC(F)(F)c1nc(-c2nc(-c3cccnn3)no2)c2n1CCCC2 | 897,030,096 | [F][C][Branch1][C][F][Branch1][C][F][C][=N][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=N][Ring1][=Branch1][=N][O][Ring1][O][=C][N][Ring1][S][C][C][C][C][Ring1][=Branch1] |
CC(F)(F)C[C@H](N)COC[C@H]1C[C@H]1F | 1,887,526,011 | [C][C][Branch1][C][F][Branch1][C][F][C][C@H1][Branch1][C][N][C][O][C][C@H1][C][C@H1][Ring1][Ring1][F] |
COCCCOC(=O)c1cccc(NC(=O)Cc2cccs2)n1 | 1,860,582,784 | [C][O][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#C] |
OC[C@H]1CC[C@@H](Nc2nccc3nc[nH]c23)C1 | 1,942,371,580 | [O][C][C@H1][C][C][C@@H1][Branch1][#C][N][C][=N][C][=C][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][Ring1][#C] |
COC[C@@H](NC(=O)C(=O)Nc1cc(Br)c(C)cc1OC)c1ccc(F)cc1 | 462,851,579 | [C][O][C][C@@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Br][=C][Branch1][C][C][C][=C][Ring1][Branch2][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CO[C@@H](C)[C@@](C)(O[C@H](C)C(F)(F)F)C(=O)O | 2,244,239,193 | [C][O][C@@H1][Branch1][C][C][C@@][Branch1][C][C][Branch1][=C][O][C@H1][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][O] |
CCOc1ncccc1C(=O)NC/C=C\CNCC1CC2(CCC2)C1 | 1,669,165,964 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][/C][=C][\C][N][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][#Branch1] |
Cc1nc(C(=O)N[C@@H](CCO)c2cccc(OC(F)(F)F)c2)nn1-c1ccc(F)cc1 | 1,639,868,831 | [C][C][=N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring2][C][C][O][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][=N][N][Ring2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CCCNC[C@@]1(C)CN(c2ccc(F)c(Br)c2)C1=O | 2,095,556,559 | [C][C][C][N][C][C@@][Branch1][C][C][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2][C][Ring1][=N][=O] |
CC[C@H]1COC[C@@H]1N(C)Cc1ccn(C)n1 | 1,975,414,495 | [C][C][C@H1][C][O][C][C@@H1][Ring1][Branch1][N][Branch1][C][C][C][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1] |
C[C@H]1CCN(CC[C@@](C)(N)C(F)F)CCO1 | 1,981,220,792 | [C][C@H1][C][C][N][Branch1][#C][C][C][C@@][Branch1][C][C][Branch1][C][N][C][Branch1][C][F][F][C][C][O][Ring1][#C] |
CNC[C@@H](C)[C@H](C)NC(=O)OC(C)(C)C | 1,929,733,363 | [C][N][C][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
O[C@]1(Cc2ccc(Cl)c(Br)c2)CCO[C@@]12CCOC2 | 2,110,523,751 | [O][C@][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][Branch2][C][C][O][C@@][Ring1][=C][C][C][O][C][Ring1][Branch1] |
COC[C@H](O)C(=O)CC1CCC(F)CC1 | 1,930,106,762 | [C][O][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][Branch1][C][F][C][C][Ring1][#Branch1] |
CCO[C@H](C)C(=O)N1CC[C@H](NC(=O)c2cc(C)c(C)s2)[C@H]1C | 1,406,790,534 | [C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C@H1][Ring1][#C][C] |
CC[C@H]1CN(Cc2cnc(-c3ccncc3)s2)C[C@]2(CCOC2)O1 | 355,651,030 | [C][C][C@H1][C][N][Branch2][Ring1][Ring1][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][S][Ring1][O][C][C@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][O][Ring2][Ring1][=Branch1] |
CC[C@@H]1[C@@H](NC(=O)c2ccnnc2)CCN1C(=O)C[C@H](C)C(C)(C)C | 1,414,279,327 | [C][C][C@@H1][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][N][=C][Ring1][=Branch1][C][C][N][Ring1][=C][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C] |
CO[C@H]1CN(C(=O)C2(C(C)C)CC2)CC[C@H]1O | 1,942,945,862 | [C][O][C@H1][C][N][Branch1][P][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch1][C][C][C@H1][Ring1][=C][O] |
Cc1ccnc(C(=O)N(C)[C@H](C)CNC2CC2)c1 | 1,912,355,549 | [C][C][=C][C][=N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][N][C][C][C][Ring1][Ring1][=C][Ring1][P] |
Cc1nsc(Br)c1C(=O)N1C(=O)[C@H]2CCC[C@@]21C | 1,912,986,991 | [C][C][=N][S][C][Branch1][C][Br][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@H1][C][C][C][C@@][Ring1][Branch1][Ring1][Branch2][C] |
C[C@H]1CSCCN1C(=O)[C@H]1C[C@@H](C)O[C@@H]1C | 631,416,501 | [C][C@H1][C][S][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][C@@H1][Branch1][C][C][O][C@@H1][Ring1][=Branch1][C] |
Cc1ccnc(C(=O)[C@H](O)[C@]2(C)CC2(C)C)n1 | 2,006,055,001 | [C][C][=C][C][=N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@][Branch1][C][C][C][C][Ring1][Ring2][Branch1][C][C][C][=N][Ring1][S] |
C[C@]1(CBr)CC(F)(F)CN1C(=O)C12CCC(CC1)O2 | 1,876,795,100 | [C][C@][Branch1][Ring1][C][Br][C][C][Branch1][C][F][Branch1][C][F][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][Ring1][#Branch1] |
CCC(C)(C)[C@@H](N)CO[C@H]1CCCOC1 | 1,932,289,159 | [C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][N][C][O][C@H1][C][C][C][O][C][Ring1][=Branch1] |
C[C@@H](Cn1cncc1C1CNC1)[C@H]1CCCCO1 | 712,010,853 | [C][C@@H1][Branch1][#C][C][N][C][=N][C][=C][Ring1][Branch1][C][C][N][C][Ring1][Ring2][C@H1][C][C][C][C][O][Ring1][=Branch1] |
COc1ccc([S@@](C)(=O)=NC(=O)[C@@H](Cc2c[nH]c3cc(F)ccc23)NC(C)=O)cc1 | 1,134,005,039 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][S@@][Branch1][C][C][=Branch1][C][=O][=N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][N] |
COc1ccc(=NCc2ncco2)[nH]c1OC | 2,013,463,416 | [C][O][C][C][=C][C][=Branch1][#Branch2][=N][C][C][=N][C][=C][O][Ring1][Branch1][NH1][C][=Ring1][=N][O][C] |
CCN1CCC[C@@H](N(C)CC2CCC2)C1=O | 1,964,134,965 | [C][C][N][C][C][C][C@@H1][Branch1][N][N][Branch1][C][C][C][C][C][C][C][Ring1][Ring2][C][Ring1][=N][=O] |
C[C@H](N(C)C(=O)NOCC(=O)O)C(C)(C)C | 219,206,707 | [C][C@H1][Branch1][P][N][Branch1][C][C][C][=Branch1][C][=O][N][O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCN(c1nnc(CN2CCCC2=O)n1CCCc1ccnc(C(C)(C)C)n1)C1CC1 | 1,766,504,232 | [C][C][N][Branch2][Ring2][Branch2][C][=N][N][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][N][Ring1][N][C][C][C][C][=C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][#Branch2][C][C][C][Ring1][Ring1] |
CN[C@H](c1cnccc1OC)[C@@H](C)NC(=O)OCc1ccccc1 | 407,532,446 | [C][N][C@H1][Branch1][O][C][=C][N][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CN(Cc1ccccc1N[C@H]1CCCC12CC2)C(=O)OC(C)(C)C | 706,564,613 | [C][N][Branch2][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][C][C][C][C][Ring1][Branch1][C][C][Ring1][Ring1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
FC1(F)[C@H]2CC[C@H]1CN(CCn1cccn1)C2 | 1,972,515,369 | [F][C][Branch1][C][F][C@H1][C][C][C@H1][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][=C] |
CCc1nn(C)c(OC)c1CNC(=O)C(=O)N1CCOC[C@@H]1C[C@H](O)c1cccs1 | 809,660,343 | [C][C][C][=N][N][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][C@H1][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1] |
Cc1cc([C@@H](C)N)ccc1Oc1cc(F)c(Br)c(F)c1 | 2,240,737,817 | [C][C][=C][C][Branch1][=Branch1][C@@H1][Branch1][C][C][N][=C][C][=C][Ring1][=Branch2][O][C][=C][C][Branch1][C][F][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][=Branch2] |
CC[C@H](CC(C)C)C(=O)N(C)C1CN(C(=O)c2ccnc(C)c2)C1 | 1,453,733,233 | [C][C][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring1][=N] |
CN[C@H](CCCC(C)(F)F)c1cc(F)c(F)cc1Br | 718,570,187 | [C][N][C@H1][Branch1][N][C][C][C][C][Branch1][C][C][Branch1][C][F][F][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Br] |
Cc1c(C(=O)C[C@H]2CC[C@H](C)O2)cnn1C | 1,976,996,456 | [C][C][=C][Branch1][S][C][=Branch1][C][=O][C][C@H1][C][C][C@H1][Branch1][C][C][O][Ring1][=Branch1][C][=N][N][Ring1][=C][C] |
CCCOc1ccc(Br)cc1S(=O)(=O)NC1(C(=O)OCC)CCCC1 | 1,621,686,604 | [C][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][#Branch2] |
CCN[C@@H](c1ccc2[nH]ccc2c1)c1nn(C)nc1Br | 2,167,757,203 | [C][C][N][C@@H1][Branch1][=C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=N][N][Branch1][C][C][N][=C][Ring1][=Branch1][Br] |
NC[C@H](Sc1cc2ccccc2[nH]1)C(=O)O | 87,115,883 | [N][C][C@H1][Branch1][#C][S][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=Branch1][C][=O][O] |
C[C@H](C(=O)N[C@H](C)CCNC(=O)c1cc(C#N)c[nH]1)C1CCC1 | 1,408,453,467 | [C][C@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][NH1][Ring1][#Branch1][C][C][C][C][Ring1][Ring2] |
CN(C[C@@H]1[C@H]2C=C[C@@H](O2)[C@H]1CO)C1CC2(CC2)C1 | 2,086,786,108 | [C][N][Branch1][P][C][C@@H1][C@H1][C][=C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C@H1][Ring1][#Branch1][C][O][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch1] |
O=C1NCCc2ccc(-n3ccnc3)cc21 | 2,243,554,587 | [O][=C][N][C][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][Ring1][#C] |
FC(F)(F)c1cc(Br)ccc1OC[C@@H]1COCCN1 | 2,094,694,750 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C@@H1][C][O][C][C][N][Ring1][=Branch1] |
N=C(Nc1ccccc1)N1C[C@H]2COC[C@H]21 | 1,987,061,503 | [N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][C][O][C][C@H1][Ring1][Branch1][Ring1][#Branch1] |
CC(C)[C@@H]1NCC=C1c1cncc2ncnn12 | 2,014,641,183 | [C][C][Branch1][C][C][C@@H1][N][C][C][=C][Ring1][Branch1][C][=C][N][=C][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1] |
CC[C@@](C)(C(=O)O)[C@@H](O)c1cc(C)ccn1 | 1,983,020,601 | [C][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1] |
COC(=O)N1CCN(c2nnc(C(C)(C)C)n2C[C@H](c2cccc(F)c2)N(C)C)C[C@@H]1C | 1,711,468,984 | [C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][=Branch1][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][=Branch2][C][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][O][C] |
CC[C@@H](c1ccccc1)c1nnc(N2CCN(CCOC)C(=O)C2)n1Cc1ccccc1 | 555,156,995 | [C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch2][Ring1][C][N][C][C][N][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][C][Ring1][O][N][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1c(C(=O)[C@@H]2C[C@@H](C)O[C@@H]2C)nnn1C | 1,937,902,839 | [C][C][=C][Branch1][S][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch1][C][C][O][C@@H1][Ring1][=Branch1][C][N][=N][N][Ring1][=C][C] |
C=CCCCC(=O)N[C@@H]1CN(C(=O)c2ccn(C)n2)C[C@H]1C | 1,072,133,470 | [C][=C][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][C@H1][Ring1][=N][C] |
CC(C)c1nc(CCn2c(Cc3ccncc3)nnc2N2CC[C@@H](C)[C@@H](O)C2)cs1 | 1,302,551,211 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring2][Ring1][C][C][N][C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][N][N][C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][Ring1][Branch2][=C][S][Ring2][Ring1][O] |
COC[C@@H](CN1C[C@@H]2C[C@H](N)[C@@H](C2)C1)C(C)C | 2,298,054,501 | [C][O][C][C@@H1][Branch2][Ring1][Ring1][C][N][C][C@@H1][C][C@H1][Branch1][C][N][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Branch1][C][C][C] |
CN[C@H](COC1CCCC1)[C@H]1CCOC1 | 158,033,685 | [C][N][C@H1][Branch1][#Branch2][C][O][C][C][C][C][C][Ring1][Branch1][C@H1][C][C][O][C][Ring1][Branch1] |
CNC[C@H](C)CNC[C@H]1CCC[C@H](C)O1 | 688,928,413 | [C][N][C][C@H1][Branch1][C][C][C][N][C][C@H1][C][C][C][C@H1][Branch1][C][C][O][Ring1][#Branch1] |
CN(C[C@H]1C[C@@H](F)C1)S(=O)(=O)c1cccc(Br)c1 | 2,327,361,477 | [C][N][Branch1][O][C][C@H1][C][C@@H1][Branch1][C][F][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] |
Cn1cccc1CN1CCO[C@@H]2CCN(Cc3ccccc3)C[C@@H]21 | 651,946,084 | [C][N][C][=C][C][=C][Ring1][Branch1][C][N][C][C][O][C@@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=N][Ring1][P] |
CC(C)c1ccc(C(=O)N2CC[C@H]2CNC(=O)C2(C3CC3)CC2)cn1 | 1,453,194,583 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch1][C][=N][Ring2][Ring1][=Branch1] |
C[C@@H]1C[C@H](CO)CCN1C(=O)c1cc(F)c(Br)cc1O | 2,364,967,835 | [C][C@@H1][C][C@H1][Branch1][Ring1][C][O][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][Br][C][=C][Ring1][Branch2][O] |
C=CCN1CC[C@@H](N[C@@H](C)CN(C)C(=O)c2ccc(OC)nc2)C1=O | 1,755,596,245 | [C][=C][C][N][C][C][C@@H1][Branch2][Ring1][O][N][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][C][Ring2][Ring1][Branch1][=O] |
COC[C@@H]1CN(C[C@H]2C[C@@]2(C)CO)CC1(C)C | 2,026,662,431 | [C][O][C][C@@H1][C][N][Branch1][N][C][C@H1][C][C@@][Ring1][Ring1][Branch1][C][C][C][O][C][C][Ring1][N][Branch1][C][C][C] |
O=C(NCCc1cc(F)cc2c1OCOC2)C(=O)NC[C@H]1CCN(CC(F)(F)F)C1 | 550,902,350 | [O][=C][Branch2][Ring1][Branch1][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][O][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2] |
O=C(N[C@@H]1Cc2cc(Br)cnc2NC1=O)c1cnc(Cl)cc1C(F)(F)F | 1,653,360,257 | [O][=C][Branch2][Ring1][Ring2][N][C@@H1][C][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][N][C][Ring1][O][=O][C][=C][N][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F] |
Nc1cc(C(=O)O)c(NC(C2CC2)C2CC2)cn1 | 302,361,632 | [N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][#C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][C][=N][Ring1][P] |
Cc1cccc(Cl)c1C(=O)NC[C@H](C)NC(=O)[C@H]1C[C@@H]1C(F)F | 1,397,579,840 | [C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][Branch1][C][F][F] |
NC(=O)[C@H]1CCCN1C1CCN(C(=O)CCC(=O)c2ccc3c(c2)OCCCO3)CC1 | 588,701,784 | [N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][C][Ring2][Ring1][#Branch1] |
O=C(Nc1ccc2c(c1Br)S(=O)(=O)CC2)c1cccc2c1OCCCO2 | 1,543,644,219 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][Br][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][#Branch1] |
CCCN[C@H](c1oc(C)cc1Br)[C@H]1C(C)(C)C1(F)F | 2,097,337,437 | [C][C][C][N][C@H1][Branch1][N][C][O][C][Branch1][C][C][=C][C][=Ring1][=Branch1][Br][C@H1][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch1][Branch1][C][F][F] |
O=C1CN(CC(=O)N2CCCC3(CCN(C(=O)Cc4cccc(F)c4F)CC3)C2)C(=O)N1 | 1,806,697,938 | [O][=C][C][N][Branch2][Ring2][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][C][Ring1][P][C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][#C] |
COCC[C@H]1CCCCN([C@H]2CCOC2=O)C1 | 364,170,851 | [C][O][C][C][C@H1][C][C][C][C][N][Branch1][=Branch2][C@H1][C][C][O][C][Ring1][Branch1][=O][C][Ring1][=N] |
COC(=O)c1cnc([C@@H]2CCN(C(=O)c3cc(C)n(C[C@H]4CCCOC4)c3C)C2)s1 | 1,648,083,646 | [C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring2][=Branch1][C@@H1][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][#Branch2][C][C@H1][C][C][C][O][C][Ring1][=Branch1][C][=Ring1][=N][C][C][Ring2][Ring1][Branch1][S][Ring2][Ring1][#Branch2] |
O=C(c1cnn2c1OCCC2)[C@H](O)[C@@H]1CC12CC2 | 2,254,673,406 | [O][=C][Branch1][=C][C][C][=N][N][C][=Ring1][Branch1][O][C][C][C][Ring1][=Branch1][C@H1][Branch1][C][O][C@@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1] |
CCOC(=O)[C@H](CC)C[C@H]1NCC[C@@H]1C | 1,934,093,088 | [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][C][C][C@H1][N][C][C][C@@H1][Ring1][Branch1][C] |
CC[C@H](COC)[C@H](NC)c1ccnc(C)n1 | 1,989,984,477 | [C][C][C@H1][Branch1][Ring2][C][O][C][C@H1][Branch1][Ring1][N][C][C][=C][C][=N][C][Branch1][C][C][=N][Ring1][#Branch1] |
CC[C@@]1([C@@H](Cc2cccnc2)NN)CC1(F)F | 1,948,106,496 | [C][C][C@@][Branch1][#C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][N][C][C][Ring1][=N][Branch1][C][F][F] |
Cc1cc([C@@H](N)C[C@@H]2COC(C)(C)C2)ncn1 | 2,025,861,787 | [C][C][=C][C][Branch2][Ring1][Ring1][C@@H1][Branch1][C][N][C][C@@H1][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][=N][C][=N][Ring1][S] |
Cc1nn(Cc2ccccc2)c(C)c1[C@@H]1COCCN1C(=O)NC[C@@H]1C[C@H](C)O[C@H]1C | 1,470,552,077 | [C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][=N][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Branch1][C][C][O][C@H1][Ring1][=Branch1][C] |
CCC(=O)NC[C@H](NC(=O)c1ncnc2sccc12)C1CCCC1 | 1,394,183,166 | [C][C][C][=Branch1][C][=O][N][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=N][C][=N][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][C][C][Ring1][Branch1] |
CCCCOCCOC(=O)[C@@H]1CCC[C@@H](C)N1 | 2,007,198,884 | [C][C][C][C][O][C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C][C@@H1][Branch1][C][C][N][Ring1][#Branch1] |
Cc1ccc(C2=NO[C@H](CNC(=O)[C@H]3CCN(C(C)C)C[C@@H]3c3cnn(C)c3)C2)cc1C | 849,588,032 | [C][C][=C][C][=C][Branch2][Ring2][O][C][=N][O][C@H1][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][C@H1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C@@H1][Ring1][=Branch2][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C][C] |
Cc1cnc([C@@H](O)c2ccncc2F)nc1 | 157,427,616 | [C][C][=C][N][=C][Branch1][=C][C@@H1][Branch1][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][F][N][=C][Ring1][#C] |
CN1CC(=O)N(CCCC(=O)NCCc2cn(C)cn2)C1=O | 1,570,166,360 | [C][N][C][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O] |
CCO[C@@H](C(=O)N[C@H]1[C@@H]2CN(C/C=C/c3ccccc3)C[C@@H]21)C1CC1 | 1,491,314,835 | [C][C][O][C@@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][C@@H1][C][N][Branch1][N][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=C][Ring1][#C][C][C][C][Ring1][Ring1] |
C[C@H](C[C@@H]1CCCO1)N[C@H](C)c1nc[nH]n1 | 689,864,644 | [C][C@H1][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][N][C@H1][Branch1][C][C][C][N][=C][NH1][N][=Ring1][Branch1] |
F[C@H](CN1Cc2conc2C1)C1CCOCC1 | 1,973,612,217 | [F][C@H1][Branch1][=C][C][N][C][C][=C][O][N][=C][Ring1][Branch1][C][Ring1][Branch2][C][C][C][O][C][C][Ring1][=Branch1] |
COc1c(C)cnc(CN2CCC(N(C)C(=S)Nc3cccc(C(C)C)c3)CC2)c1C | 728,452,331 | [C][O][C][=C][Branch1][C][C][C][=N][C][Branch2][Ring2][=Branch1][C][N][C][C][C][Branch2][Ring1][=Branch2][N][Branch1][C][C][C][=Branch1][C][=S][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][N][C] |
NCC1([C@@H](O)c2nc3cccnc3s2)CC1 | 1,921,326,160 | [N][C][C][Branch2][Ring1][C][C@@H1][Branch1][C][O][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][=C] |
COc1cc(C(=O)OCc2ccc(C)nc2C)c(N)c(OC)c1OC | 772,042,166 | [C][O][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][=C][Branch1][C][N][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][O][C] |
CCC(=CC(=O)N[C@H](C)CNC(=O)c1ccn2c(C)cnc2c1)CC | 1,721,914,307 | [C][C][C][=Branch2][Ring1][P][=C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][N][C][Branch1][C][C][=C][N][=C][Ring1][=Branch1][C][=Ring1][#Branch2][C][C] |
CSCCN1C[C@H](O)C2(CCCCC2)C1 | 1,962,239,746 | [C][S][C][C][N][C][C@H1][Branch1][C][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O] |
CO[C@H](C)CCN(Cc1cnn(C)c1)C1CC1 | 2,003,789,658 | [C][O][C@H1][Branch1][C][C][C][C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][C][Ring1][Ring1] |
CC[C@@H](C)[C@H](C)C(=O)N1CCC(CN(C)CCn2cccn2)CC1 | 1,373,324,153 | [C][C][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][N][Branch1][C][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring1][S] |
Cc1cocc1-c1nc(CNC2CC2)n(C)n1 | 2,308,025,441 | [C][C][=C][O][C][=C][Ring1][Branch1][C][N][=C][Branch1][Branch2][C][N][C][C][C][Ring1][Ring1][N][Branch1][C][C][N][=Ring1][O] |
CCC(CC)[C@H](O)C(=O)c1occc1C(=O)O | 1,943,167,093 | [C][C][C][Branch1][Ring1][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][O] |