smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CNCC[C@@H](NC)c1ncnc2cscc12 | 2,244,730,069 | [C][N][C][C][C@@H1][Branch1][Ring1][N][C][C][=N][C][=N][C][=C][S][C][=C][Ring1][=Branch2][Ring1][Branch1] |
Cc1ncc(N)c(=NCC2C[C@@H]3CC[C@H](C2)N3Cc2ccccc2)[nH]1 | 2,258,624,146 | [C][C][=N][C][=C][Branch1][C][N][C][=Branch2][Ring1][#Branch2][=N][C][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring2][Ring1][Branch2] |
O=C(CCCOc1ccc2c(c1)CCC2)N1C[C@H](O)CC(F)(F)C1 | 682,571,949 | [O][=C][Branch2][Ring1][Ring2][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][N][C][C@H1][Branch1][C][O][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch2] |
CSC[C@@H](N)C(=O)N(C)C[C@@H](C)C1CCC1 | 1,975,694,137 | [C][S][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C][C][C][Ring1][Ring2] |
CO[C@H](CN(C)c1ccnc(NN)c1)C1CC1 | 692,124,874 | [C][O][C@H1][Branch2][Ring1][C][C][N][Branch1][C][C][C][=C][C][=N][C][Branch1][Ring1][N][N][=C][Ring1][Branch2][C][C][C][Ring1][Ring1] |
CC[C@H](Cn1c([C@H]2CCCN(C(=O)OC(C)(C)C)C2)nnc1N1CCOC[C@@H]1C)OC | 1,727,266,239 | [C][C][C@H1][Branch2][Ring2][=N][C][N][C][Branch2][Ring1][Branch2][C@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][=N][N][=C][Ring2][Ring1][C][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][O][C] |
C=C/C(C)=C\CC(=O)N[C@@H]1CCN(CC(=O)NC(C)(C)CC)[C@@H](C)C1 | 1,281,668,892 | [C][=C][/C][Branch1][C][C][=C][\C][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Branch1][C][C][C][Ring1][S] |
CCC(CC)C(=O)NC/C=C\CNC(=O)c1cc(C)cc2c[nH]nc12 | 1,501,697,853 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][/C][=C][\C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][NH1][N][=C][Ring1][#Branch2][Ring1][Branch1] |
CC(C)OCCC(=O)N1CCC[C@@H](C)[C@H]1CNC(=O)C1=CCCC1 | 1,409,824,392 | [C][C][Branch1][C][C][O][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][C][C][C@H1][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][C][C][Ring1][Branch1] |
CO[C@@H](C)CCC(=O)N(C)C[C@@H](C)NC(=O)c1ccc(C)cc1F | 1,405,026,572 | [C][O][C@@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][F] |
NC(=O)C(=O)N[C@H](CNC(=O)Cn1cc(C2CC2)cn1)C1CC1 | 1,737,394,334 | [N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=N][Ring1][Branch2][C][C][C][Ring1][Ring1] |
CCC(F)(F)CC(=O)N1C[C@@H]2CC[C@H](CBr)O[C@@H]2C1 | 2,273,541,478 | [C][C][C][Branch1][C][F][Branch1][C][F][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@H1][Branch1][Ring1][C][Br][O][C@@H1][Ring1][Branch2][C][Ring1][O] |
CN1CCC[C@@H](c2noc([C@H](N)C3CS(=O)(=O)C3)n2)C1 | 2,197,510,036 | [C][N][C][C][C][C@@H1][Branch2][Ring1][#Branch2][C][=N][O][C][Branch1][P][C@H1][Branch1][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][=Branch1][=N][Ring1][=N][C][Ring2][Ring1][Ring1] |
COCCCC(=O)N1CCC[C@H]1CN(C)c1ccc(C#N)nc1 | 1,112,788,782 | [C][O][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][N][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][N][=C][Ring1][Branch2] |
CCC[C@@]1(O)CCCN(c2c(Br)cccc2C(N)=O)C1 | 2,285,179,753 | [C][C][C][C@@][Branch1][C][O][C][C][C][N][Branch1][P][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O][C][Ring1][P] |
Cn1ccc2cc(-c3nc(N)ncc3N)ccc21 | 212,480,663 | [C][N][C][=C][C][=C][C][Branch1][=N][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][N][=C][C][=C][Ring1][=C][Ring1][P] |
C=CCOCCNC[C@]1(C)CN(C(=O)c2ccnn2C)C[C@H]1C | 1,180,840,143 | [C][=C][C][O][C][C][N][C][C@][Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][C][C@H1][Ring1][=C][C] |
C[C@H]1CCCC[C@H]1N(C)CCN(C)C1COC1 | 2,005,234,563 | [C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][Branch1][C][C][C][C][N][Branch1][C][C][C][C][O][C][Ring1][Ring2] |
C[C@H](Cn1ccnc1)N[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](C)[C@@H]1C | 2,304,203,810 | [C][C@H1][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][N][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][C][C@@H1][Ring1][=C][C] |
Cc1ccc(CCC(=O)N2CCCC[C@H]2c2cc(NC(=O)Cn3ccncc3=O)n[nH]2)nc1 | 1,821,650,842 | [C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][N][C][=C][N][=C][C][Ring1][=Branch1][=O][=N][NH1][Ring1][S][N][=C][Ring2][Ring1][S] |
O=NN1CCC[C@@H](C(=O)O)C1 | 5,134,614 | [O][=N][N][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch2] |
O=C(C[C@H]1C=CCC1)NC/C=C\CNC(=O)[C@@H]1C[C@H]1c1ccccc1 | 1,298,247,205 | [O][=C][Branch1][=Branch2][C][C@H1][C][=C][C][C][Ring1][Branch1][N][C][/C][=C][\C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@H]1C(CN(C)CC(=O)N2CCCC2)[C@@H]1C | 1,978,904,284 | [C][C@H1][C][Branch2][Ring1][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C@@H1][Ring1][=C][C] |
CCS(=O)(=O)CCn1c(-c2cccc(C#N)c2)nnc1N1CC(=O)N[C@H]2CCCC[C@@H]21 | 1,617,313,213 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=N][N][=C][Ring1][=N][N][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][O] |
CCCC(=O)NC[C@@H]1CCCN(c2nnc(-c3cccnc3)n2CCC(=O)N(C)C)C1 | 1,695,031,132 | [C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Branch2][Ring1][=N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring2][Ring1][Branch2] |
C[C@H](c1csnn1)N1CC[C@H](CNC(=O)C(F)=C2CCCC2)C1 | 1,493,191,681 | [C][C@H1][Branch1][Branch2][C][=C][S][N][=N][Ring1][Branch1][N][C][C][C@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][F][=C][C][C][C][C][Ring1][Branch1][C][Ring1][S] |
CN(CCN1CC[C@@H](C(F)(F)F)C1)C1CC1 | 1,990,148,106 | [C][N][Branch2][Ring1][Ring2][C][C][N][C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=Branch2][C][C][C][Ring1][Ring1] |
CC[C@H](N)CS(=O)(=O)[C@@H]1CCCC[C@@H]1C | 704,824,238 | [C][C][C@H1][Branch1][C][N][C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C] |
Cc1ncccc1CNC[C@H](NC(=O)c1cc2c([nH]1)CCC2)C1CC1 | 1,392,801,945 | [C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
Cc1cc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC[C@H]2C)sc1B(O)O | 2,282,421,730 | [C][C][C][=C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C@H1][Ring1][=C][C][S][C][=Ring2][Ring1][#Branch1][B][Branch1][C][O][O] |
CCOC(=O)CN(CC)[C@@H]1CCCCNCC1 | 2,250,521,275 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][Ring1][C][C][C@@H1][C][C][C][C][N][C][C][Ring1][Branch2] |
C=C(C)C[C@H](NC(=O)Cc1cn2cc(F)ccc2n1)C(=O)O | 1,602,748,951 | [C][=C][Branch1][C][C][C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][N][C][=C][Branch1][C][F][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][C][=Branch1][C][=O][O] |
CN[C@H](c1ccc(C)nn1)[C@@H](O)[C@H]1CC12CC2 | 2,007,107,156 | [C][N][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][C@@H1][Branch1][C][O][C@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1] |
C[C@H]1C[C@@H](C(=O)NC2(CC(=O)O)CCN(Cc3ccccc3)CC2)N1C(=O)OC(C)(C)C | 2,059,876,980 | [C][C@H1][C][C@@H1][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][N][Ring2][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@@]1(CNc2[nH]c(=N)ccc2Cl)CCCN1 | 2,212,778,909 | [C][C@@][Branch1][#C][C][N][C][NH1][C][=Branch1][C][=N][C][=C][C][=Ring1][#Branch1][Cl][C][C][C][N][Ring1][#C] |
CN[C@H](C[C@H]1CCCC(C)(C)C1)c1nc(Br)cs1 | 2,082,982,018 | [C][N][C@H1][Branch1][S][C][C@H1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][C][=N][C][Branch1][C][Br][=C][S][Ring1][=Branch1] |
CC(C)(C)OC(=O)N[C@@](C)(C(=O)CCCC1=CCCCC1)C1CC1 | 2,302,332,194 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch1][S][C][=Branch1][C][=O][C][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
C[C@H](CCN)N[C@H](C)C1CCSCC1 | 1,928,536,904 | [C][C@H1][Branch1][Ring2][C][C][N][N][C@H1][Branch1][C][C][C][C][C][S][C][C][Ring1][=Branch1] |
C[C@@H]1CN(C[C@@H](O)CNC(C)(C)C)C[C@@H]1C | 228,468,409 | [C][C@@H1][C][N][Branch1][S][C][C@@H1][Branch1][C][O][C][N][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Ring1][=C][C] |
CNc1ccnc(CN2CC(OC)C2)c1F | 1,939,315,092 | [C][N][C][=C][C][=N][C][Branch1][N][C][N][C][C][Branch1][Ring1][O][C][C][Ring1][=Branch1][=C][Ring1][=N][F] |
C[C@H](N)[C@H](C)NCC1([C@H]2CCCO2)CCC1 | 1,936,030,964 | [C][C@H1][Branch1][C][N][C@H1][Branch1][C][C][N][C][C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][C][C][C][Ring1][=Branch2] |
CCC(O)(CC)Cn1c(-c2ccc(Cl)cc2F)nnc1N1CCN(C(=O)OC)CC1 | 1,649,579,673 | [C][C][C][Branch1][C][O][Branch1][Ring1][C][C][C][N][C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][=N][N][=C][Ring1][=N][N][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][#Branch2] |
N#Cc1cnn(-c2ccccc2NC(=O)CN2CCOCC2=O)c1N | 597,636,117 | [N][#C][C][C][=N][N][Branch2][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][=O][C][=Ring2][Ring1][=Branch1][N] |
CN(CCCNCc1noc(C(C)(C)C)n1)C(=O)C(C)(C)C(F)F | 1,569,239,156 | [C][N][Branch2][Ring1][#Branch1][C][C][C][N][C][C][=N][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=Branch2][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][F] |
CCC(O)(CC)Cc1cnn(C2COC2)c1 | 2,246,326,321 | [C][C][C][Branch1][C][O][Branch1][Ring1][C][C][C][C][C][=N][N][Branch1][#Branch1][C][C][O][C][Ring1][Ring2][C][=Ring1][=Branch2] |
CCS(=O)(=O)CC(=O)NC[C@@H](NC[C@H]1CCOC1)C1CC1 | 1,402,371,191 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#Branch2][N][C][C@H1][C][C][O][C][Ring1][Branch1][C][C][C][Ring1][Ring1] |
CCCc1cc(C(=O)NCc2cnoc2C)no1 | 1,647,838,262 | [C][C][C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][=N][O][C][=Ring1][Branch1][C][=N][O][Ring1][#C] |
C=CCCCN1CCn2ncc(CNC(=O)c3cc(=O)n(C)o3)c2C1 | 1,128,338,064 | [C][=C][C][C][C][N][C][C][N][N][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][O][Ring1][#Branch1][=C][Ring1][S][C][Ring2][Ring1][Ring2] |
CCNCCN(CC)c1cnn2c1CCCC2 | 1,999,217,175 | [C][C][N][C][C][N][Branch1][Ring1][C][C][C][C][=N][N][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1] |
C[C@@H](c1ccccn1)N(C)C(=O)[C@@H]1NCC[C@H]1C | 2,050,706,360 | [C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][N][C][C][C@H1][Ring1][Branch1][C] |
Cc1ccncc1[C@H](O)[C@@H]1CN2CCC[C@@H]2CO1 | 91,715,179 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@@H1][C][N][C][C][C][C@@H1][Ring1][Branch1][C][O][Ring1][=Branch2] |
CCc1nsc(N[C@@H]2CCOC[C@H]2C)n1 | 300,896,748 | [C][C][C][=N][S][C][Branch1][O][N][C@@H1][C][C][O][C][C@H1][Ring1][=Branch1][C][=N][Ring1][=N] |
CC1(C)[C@H]2OCC[C@H]2[C@H]1NC1C[C@H]2C=C[C@@H](C1)O2 | 2,054,695,480 | [C][C][Branch1][C][C][C@H1][O][C][C][C@H1][Ring1][Branch1][C@H1][Ring1][Branch2][N][C][C][C@H1][C][=C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][O][Ring1][=Branch1] |
FC1(F)CC2(C[C@H]2NCCC[C@H]2CCN2)C1 | 1,988,419,610 | [F][C][Branch1][C][F][C][C][Branch1][#C][C][C@H1][Ring1][Ring1][N][C][C][C][C@H1][C][C][N][Ring1][Ring2][C][Ring1][#C] |
COc1ccc([C@@H]2CNC[C@@H]2CNC2CC2)cc1Br | 1,614,619,401 | [C][O][C][=C][C][=C][Branch1][#C][C@@H1][C][N][C][C@@H1][Ring1][Branch1][C][N][C][C][C][Ring1][Ring1][C][=C][Ring1][S][Br] |
COc1cc(Br)c(F)cc1S(=O)(=O)NC(=O)CCOC[C@H]1CCCO1 | 780,649,402 | [C][O][C][=C][C][Branch1][C][Br][=C][Branch1][C][F][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C][O][C][C@H1][C][C][C][O][Ring1][Branch1] |
CCOc1cc(C)cc(N2C[C@@H](C)[C@H](CN)C2)n1 | 2,049,731,643 | [C][C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][#C][N][C][C@@H1][Branch1][C][C][C@H1][Branch1][Ring1][C][N][C][Ring1][Branch2][=N][Ring1][#C] |
CC1CC(=O)N(C[C@]2(O)CCC[C@@H]2C)C(=O)C1 | 328,030,649 | [C][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C@][Branch1][C][O][C][C][C][C@@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][C][Ring1][S] |
CN(C(=O)[C@H](F)CCN)[C@@H]1CCCC[C@@H]2C[C@@H]21 | 2,302,977,955 | [C][N][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][F][C][C][N][C@@H1][C][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][Branch2] |
C[C@H]1CN(C(=O)c2ncc[nH]2)CC[C@H]1CNC(=O)C1(C)CCCCC1 | 1,428,772,693 | [C][C@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][NH1][Ring1][Branch1][C][C][C@H1][Ring1][=N][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][C][Ring1][#Branch1] |
CCCNC(=O)c1cccc(CNC(=O)N2CCC(NC(=O)c3ccc(C)cc3)CC2)c1 | 1,211,348,700 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][P][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][S][=C][Ring2][Ring1][#Branch2] |
C[C@@H]1C[C@@H](CCC(=O)[C@]23C[C@H](CCN2)C3)CO1 | 2,019,872,609 | [C][C@@H1][C][C@@H1][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][C@][C][C@H1][Branch1][=Branch1][C][C][N][Ring1][=Branch1][C][Ring1][#Branch1][C][O][Ring1][S] |
O=S(=O)(c1c(F)cc(F)cc1F)N1CCC(Cn2ccnn2)CC1 | 159,461,793 | [O][=S][=Branch1][C][=O][Branch1][S][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][N][C][C][C][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][C][C][Ring1][N] |
C=C(Cl)CNC[C@@H](O)CN(C)C(=O)c1cn(C)c(C)cc1=O | 1,486,282,614 | [C][=C][Branch1][C][Cl][C][N][C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][Branch1][C][C][=C][C][Ring1][Branch2][=O] |
Cn1ccnc1[C@@H](NC(=O)N[C@H](c1ccccc1)c1ccc(Cl)cc1)c1ccc(F)cc1 | 504,135,319 | [C][N][C][=C][N][=C][Ring1][Branch1][C@@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
COCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnc2ccc(C(F)(F)F)cn12 | 1,797,433,361 | [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][=C][N][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][N][Ring1][=N][Ring1][#Branch2] |
Cc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1C(=O)N=S(C)(C)=O | 913,642,110 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][=C][Ring1][Branch1][C@H1][O][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][=S][Branch1][C][C][Branch1][C][C][=O] |
O[C@@H](C[C@]12COC[C@H](C1)C2)[C@@H]1C[C@H]2CC[C@@H]1N2 | 2,298,123,498 | [O][C@@H1][Branch1][#C][C][C@][C][O][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][#Branch1][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][N][Ring1][Branch1] |
CC[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N(C)C(=O)c1cc(Br)n(C)n1 | 2,118,036,702 | [C][C][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Ring1][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][Br][N][Branch1][C][C][N][=Ring1][#Branch1] |
O=C(CCCn1cccc1)N[C@@H]1CCCN(C[C@@H]2CCCOC2)CC1 | 1,368,529,817 | [O][=C][Branch1][O][C][C][C][N][C][=C][C][=C][Ring1][Branch1][N][C@@H1][C][C][C][N][Branch1][#Branch2][C][C@@H1][C][C][C][O][C][Ring1][=Branch1][C][C][Ring1][=C] |
CCCN(C(=O)[C@H]1CC12CC2)[C@H]1CCN(C(=O)c2cc(C)co2)C1 | 1,387,576,886 | [C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1][C@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][O][Ring1][=Branch1][C][Ring1][=N] |
O=C(O)C1(c2[nH]nc3sccc23)CC1 | 82,953,774 | [O][=C][Branch1][C][O][C][Branch1][=N][C][NH1][N][=C][S][C][=C][C][=Ring1][Branch2][Ring1][Branch1][C][C][Ring1][O] |
Cc1oncc1CN1CC[C@H]2[C@H](CCCN2C(=O)COC(C)(C)C)C1 | 1,436,944,254 | [C][C][O][N][=C][C][=Ring1][Branch1][C][N][C][C][C@H1][C@H1][Branch2][Ring1][Branch1][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][C] |
CC[C@](OCCCN)(C1CC1)[C@H]1CCOC1 | 2,245,752,834 | [C][C][C@][Branch1][=Branch1][O][C][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][C][C][O][C][Ring1][Branch1] |
C[C@H]1N(C(=O)OC(C)(C)C)CC[C@@]1(NCC[C@H]1CCCN1C(=O)OC(C)(C)C)C(=O)O | 2,306,752,118 | [C][C@H1][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C@@][Ring1][N][Branch2][Ring1][Branch2][N][C][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O] |
CC[C@H](CO)CN(C)[C@H]1CCCN(C)C1 | 259,088,102 | [C][C][C@H1][Branch1][Ring1][C][O][C][N][Branch1][C][C][C@H1][C][C][C][N][Branch1][C][C][C][Ring1][#Branch1] |
C[C@@H](CC(F)F)C(=O)N1CCC(OC2CN(CC#N)C2)CC1 | 1,105,717,090 | [C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][O][C][C][N][Branch1][Ring2][C][C][#N][C][Ring1][#Branch1][C][C][Ring1][=C] |
C=CCS(=O)(=O)CCn1c(-c2ccc3c(c2)OCCO3)nnc1N1CC[C@](F)(C#N)C1 | 1,760,553,064 | [C][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=N][N][=C][Ring1][#C][N][C][C][C@][Branch1][C][F][Branch1][Ring1][C][#N][C][Ring1][Branch2] |
N#Cc1cccc(NC2(CCO)CCC2)n1 | 393,780,142 | [N][#C][C][=C][C][=C][C][Branch1][=N][N][C][Branch1][Ring2][C][C][O][C][C][C][Ring1][#Branch1][=N][Ring1][=C] |
C#CCOCCC(=O)N[C@@H]1CCN(C(=O)c2ccc(=O)n(C)c2)[C@@H]1C | 1,756,568,920 | [C][#C][C][O][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2][C@@H1][Ring1][#C][C] |
CC[C@H](NC(=O)c1sccc1N)[C@@H](C)O | 386,790,365 | [C][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C@@H1][Branch1][C][C][O] |
CCN1CC[C@@](O)([C@H](N)CC(C)(C)C)C1 | 1,929,256,832 | [C][C][N][C][C][C@@][Branch1][C][O][Branch1][=C][C@H1][Branch1][C][N][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N] |
Cc1cn(-c2ncnc3ccc(CN)cc23)cn1 | 2,055,891,971 | [C][C][=C][N][Branch2][Ring1][Ring1][C][=N][C][=N][C][=C][C][=C][Branch1][Ring1][C][N][C][=C][Ring1][N][Ring1][Branch2][C][=N][Ring1][P] |
CNC(=O)C1(C(=O)N[C@@H](C)CN[C@H](C)c2nncn2C)CC1 | 1,322,024,278 | [C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C@H1][Branch1][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring2][Ring1][C] |
NCCC1(O)CCN([C@@H]2CC[C@@H]3C[C@H]3C2)CC1 | 1,917,317,648 | [N][C][C][C][Branch1][C][O][C][C][N][Branch1][N][C@@H1][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][Ring1][#Branch1][C][C][Ring1][=C] |
O=C(NCCOCC1CC1)N[C@H](c1cc(F)ccc1F)C(F)F | 433,646,198 | [O][=C][Branch1][O][N][C][C][O][C][C][C][C][Ring1][Ring1][N][C@H1][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][Branch1][C][F][F] |
C[C@@H]1N=C([C@@H]2C[C@H]2C(F)(F)F)NC1=O | 1,887,035,189 | [C][C@@H1][N][=C][Branch1][=C][C@@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][F][Branch1][C][F][F][N][C][Ring1][N][=O] |
CC/C(C)=C/C(=O)N1CC[C@H]([C@H](C)NCc2nc(C(C)(C)C)n[nH]2)C1 | 1,716,962,238 | [C][C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][Branch2][C@H1][Branch1][C][C][N][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][NH1][Ring1][=Branch2][C][Ring2][Ring1][C] |
CC#CCCOC(=O)[C@H]1CCCN(C(=O)c2ccncc2)C1 | 760,288,907 | [C][C][#C][C][C][O][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=C] |
CN(C)c1cccc(CNC(=O)C(=O)NCC[C@](O)(c2nccn2C)C(F)(F)F)c1 | 786,893,539 | [C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@][Branch1][C][O][Branch1][=Branch2][C][=N][C][=C][N][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][O] |
CCCn1nccc1[C@]1(N)[C@@H]2C[C@@H]3[C@@H]1N(C(=O)OC(C)(C)C)C[C@@H]3C2 | 2,037,073,843 | [C][C][C][N][N][=C][C][=C][Ring1][Branch1][C@][Branch1][C][N][C@@H1][C][C@@H1][C@@H1][Ring1][=Branch1][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Ring1][N][C][Ring1][#C] |
CC(C)c1occc1C(=O)NC[C@](C)(NC(=O)c1cnco1)C1CC1 | 1,531,746,728 | [C][C][Branch1][C][C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][N][=C][O][Ring1][Branch1][C][C][C][Ring1][Ring1] |
Cc1cc(Br)ccc1NC(=O)CN[C@@H](C)c1ccc(N2CCOCC2)cc1 | 772,953,979 | [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N] |
CCCCC[C@H](Cc1nnnn1C)NCC | 698,302,175 | [C][C][C][C][C][C@H1][Branch1][#Branch2][C][C][=N][N][=N][N][Ring1][Branch1][C][N][C][C] |
C[C@@H](CC(=O)Nc1ccc(NC(=O)C2CC2)cc1)N[C@H]1CCN(CCN2CCOCC2)C1 | 679,990,693 | [C][C@@H1][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N][N][C@H1][C][C][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=N] |
CCc1ncc2c(n1)C[C@H]1CC[C@H]2N1Cc1cnc(CCOC)s1 | 895,929,072 | [C][C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C@H1][C][C][C@H1][Ring1][Branch2][N][Ring1][Branch1][C][C][=C][N][=C][Branch1][Branch1][C][C][O][C][S][Ring1][=Branch2] |
CC(C)C#CC(=O)N[C@H]1[C@@H]2CN(CC(=O)N3CCC[C@@H](C)C3)C[C@@H]21 | 1,114,237,746 | [C][C][Branch1][C][C][C][#C][C][=Branch1][C][=O][N][C@H1][C@@H1][C][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][C][C@@H1][Ring1][#C][Ring1][S] |
N#Cc1ccc(C(=O)N2CCN(c3ccc(C(N)=O)cn3)CC2)nc1 | 517,407,331 | [N][#C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=N][Ring1][=Branch2][C][C][Ring1][#C][N][=C][Ring2][Ring1][#Branch1] |
COc1cc(OC)nc(N[C@H]2[C@H]3[C@H]4C[C@@H]2C[C@H]43)n1 | 2,070,880,983 | [C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch1][#C][N][C@H1][C@H1][C@H1][C][C@@H1][Ring1][Branch1][C][C@H1][Ring1][Branch1][Ring1][=Branch1][=N][Ring1][S] |
NC(=O)[C@@H](NC1CCCCC1)[C@@H]1CC12CCC2 | 2,302,615,095 | [N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C@@H1][C][C][Ring1][Ring1][C][C][C][Ring1][Ring2] |