smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C[C@@H](CCc1cncc2ccccc12)NC[C@@H](O)C1CCOCC1 | 866,298,903 | [C][C@@H1][Branch1][P][C][C][C][=C][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C@@H1][Branch1][C][O][C][C][C][O][C][C][Ring1][=Branch1] |
CCOC(=O)c1ccc(N2C[C@H](C(=O)N[C@@H](C)c3ccc(OC)c(OC)c3)CC2=O)cc1 | 1,861,876,920 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][C@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][O] |
CN(Cc1ccc(C(=O)NC2CC2)cc1)S(=O)(=O)c1cscc1Br | 1,660,638,254 | [C][N][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][Br] |
COc1cccc(Cn2c(C(=O)N3CCCC3)nnc2N(C)C[C@@H]2CC=CCC2)c1OC | 1,504,356,054 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][N][=C][Ring1][N][N][Branch1][C][C][C][C@@H1][C][C][=C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][N][O][C] |
NC(=O)NCC(=O)N1CCC2(CCCN(C(=O)C[C@H]3COc4ccccc4O3)C2)CC1 | 1,805,901,603 | [N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][Branch2] |
COc1cc(C)c(S(=O)(=O)N2CCC(N3CCS(=O)(=O)CC3)CC2)cc1Cl | 433,876,697 | [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][#C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][C][C][Ring1][=C][C][=C][Ring2][Ring1][Branch2][Cl] |
CC[C@H](C)CC(=O)N1C[C@H]2CC[C@H]1CN2C(=O)c1c(C)cncc1C | 1,427,083,887 | [C][C][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=N][C][=C][Ring1][#Branch1][C] |
C[C@H](F)CCN[C@H]1CCCCCN(C(=O)c2cnc3n2CCC3)C1 | 1,397,787,942 | [C][C@H1][Branch1][C][F][C][C][N][C@H1][C][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][Ring2][Ring1][C] |
CCn1cc(-c2cc(CNC)ccn2)nn1 | 1,985,333,516 | [C][C][N][C][=C][Branch1][=C][C][=C][C][Branch1][Ring2][C][N][C][=C][C][=N][Ring1][=Branch2][N][=N][Ring1][=C] |
CC(=O)NCCNC1=C(c2c(Cl)cccc2Cl)C(=O)N(Cc2cccs2)C1=O | 1,873,093,829 | [C][C][=Branch1][C][=O][N][C][C][N][C][=C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring2][Ring1][Ring2][=O] |
CCOC1(C)CN(CC[C@@](C)(N)C(F)F)C1 | 1,981,220,057 | [C][C][O][C][Branch1][C][C][C][N][Branch1][#C][C][C][C@@][Branch1][C][C][Branch1][C][N][C][Branch1][C][F][F][C][Ring1][=N] |
CCc1ccn(Cc2cc(=N)[nH]c(C)n2)n1 | 1,990,149,938 | [C][C][C][C][=C][N][Branch1][S][C][C][=C][C][=Branch1][C][=N][NH1][C][Branch1][C][C][=N][Ring1][Branch2][N][=Ring1][=C] |
CO[C@@H]1C[C@@H]2C[C@H](NC[C@@H]3CCO[C@H]3C)C[C@@H]21 | 1,909,290,375 | [C][O][C@@H1][C][C@@H1][C][C@H1][Branch1][O][N][C][C@@H1][C][C][O][C@H1][Ring1][Branch1][C][C][C@@H1][Ring1][=N][Ring1][#C] |
Cc1csc(C(=O)[C@@H]2C[C@H](N)[C@@H]3C[C@@H]23)n1 | 1,957,574,082 | [C][C][=C][S][C][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][C][C@H1][Branch1][C][N][C@@H1][C][C@@H1][Ring1][#Branch1][Ring1][Ring1][=N][Ring1][=C] |
C[C@]1(CN2C[C@H]3CC[C@@](N)(C3)C2)CCCO1 | 1,982,111,376 | [C][C@][Branch2][Ring1][Ring1][C][N][C][C@H1][C][C][C@@][Branch1][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][C][C][O][Ring1][#C] |
CO[C@@H](CN=c1nc(C(C)C)s[nH]1)C1CC1 | 1,978,030,474 | [C][O][C@@H1][Branch1][P][C][N][=C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][NH1][Ring1][Branch2][C][C][C][Ring1][Ring1] |
O=C(N[C@@H]1CCN(c2ccc(Cl)c(F)c2)C1=O)C(=O)N1CCCC2(C1)OCCO2 | 808,619,101 | [O][=C][Branch2][Ring1][#Branch2][N][C@@H1][C][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=N][=O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1] |
COCCCCn1c(CC2CCCC2)nnc1N1CCN(c2nc(C)cc(C)n2)CC1 | 1,769,675,497 | [C][O][C][C][C][C][N][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][=N][N][=C][Ring1][O][N][C][C][N][Branch1][#C][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][C][Ring1][=C] |
CC[C@H](NS(=O)(=O)c1ccc(C#N)o1)C(=O)N1CCOCC1 | 288,103,167 | [C][C][C@H1][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][O][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] |
CCN(CCCNC(=O)[C@H]1CC12CC2)C(=O)c1cc2c(o1)CCCC2 | 1,758,529,124 | [C][C][N][Branch2][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][C][C][C][Ring1][#Branch1] |
CCO[C@H]1CCN(c2nnc(-c3cncc(C#N)c3)n2CC)C1 | 1,650,310,153 | [C][C][O][C@H1][C][C][N][Branch2][Ring1][Branch2][C][=N][N][=C][Branch1][=N][C][=C][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][N][Ring1][=N][C][C][C][Ring2][Ring1][Ring2] |
C[C@H](C(=O)NC[C@@H]1CCN(C(=O)c2cccnc2S)[C@H]1c1cccnc1)n1ccnn1 | 1,812,395,330 | [C][C@H1][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C@H1][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][N][=N][Ring1][Branch1] |
O=C(Cc1cccc(Cl)c1)NC/C=C\CNC(=O)Cc1ccco1 | 1,738,563,315 | [O][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][/C][=C][\C][N][C][=Branch1][C][=O][C][C][=C][C][=C][O][Ring1][Branch1] |
O=C(NCc1ccccc1-c1ccc(Cn2ccnc2)cc1)NCc1nccc2ccccc12 | 508,368,636 | [O][=C][Branch2][Ring1][=N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N][N][C][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] |
C/C=C(/C)C(=O)N[C@H](CCCC)CNC(=O)c1c(C)cc(O)nc1C | 1,334,815,162 | [C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C@H1][Branch1][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][O][N][=C][Ring1][Branch2][C] |
O=C(NCc1ccc(-n2ccnc2)nc1)N[C@@H]1C[C@H]1c1ccccc1 | 67,610,687 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1cnn([C@H]2CCCc3ccccc32)c1NC(=O)c1cc(S(N)(=O)=O)cc(F)c1C | 1,543,775,649 | [C][C][C][=N][N][Branch1][#C][C@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][Branch1][C][F][=C][Ring1][O][C] |
C[C@H]1OCC[C@H]1[C@H](N)c1cnc2c(cnn2C)c1 | 2,069,323,390 | [C][C@H1][O][C][C][C@H1][Ring1][Branch1][C@H1][Branch1][C][N][C][=C][N][=C][C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][=C][Ring1][#Branch2] |
CC1(C)[C@@H](Oc2ccc(N)cn2)C[C@H]1CN | 1,986,507,782 | [C][C][Branch1][C][C][C@@H1][Branch1][=N][O][C][=C][C][=C][Branch1][C][N][C][=N][Ring1][#Branch1][C][C@H1][Ring1][=N][C][N] |
CCCNc1nnc(C(=O)N(C)CCS(C)(=O)=O)s1 | 160,390,970 | [C][C][C][N][C][=N][N][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][S][Ring1][#C] |
C#CCN1CCC(C(=O)N(CCOC)Cc2ccco2)CC1 | 299,149,270 | [C][#C][C][N][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][O][C][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring2][Ring1][Ring1] |
N[C@@H]1CCc2cccc(OC[C@@H]3CCO3)c21 | 1,901,306,110 | [N][C@@H1][C][C][C][=C][C][=C][C][Branch1][=Branch2][O][C][C@@H1][C][C][O][Ring1][Ring2][=C][Ring1][N][Ring1][#C] |
CNC(=O)CNCCCN(C)C(=O)c1cccc2ncnn12 | 1,322,594,086 | [C][N][C][=Branch1][C][=O][C][N][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1] |
C[C@@H](CN(C)C(=O)c1cnsn1)NCc1ccc(C#N)cc1 | 1,423,046,274 | [C][C@@H1][Branch1][P][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=N][S][N][=Ring1][Branch1][N][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] |
CCCN(C(=O)c1cccs1)C1CCN(C(=O)c2cn3c(n2)C[C@@H](OC)CC3)CC1 | 1,635,710,843 | [C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C@@H1][Branch1][Ring1][O][C][C][C][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1] |
CC(C)c1nnc(N2CCN(C(=O)c3ccccc3O)CC2)n1C[C@H]1CCO[C@@H]1C(C)C | 1,508,995,165 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][#C][N][Ring2][Ring1][Ring2][C][C@H1][C][C][O][C@@H1][Ring1][Branch1][C][Branch1][C][C][C] |
CCSC[C@H](C)NCCN1C[C@H]2C[C@H]2C1 | 1,934,669,576 | [C][C][S][C][C@H1][Branch1][C][C][N][C][C][N][C][C@H1][C][C@H1][Ring1][Ring1][C][Ring1][=Branch1] |
C[C@H](CN1CCCCC1)C(=O)NN=Cc1cc2ccccc2[nH]1 | 788,419,810 | [C][C@H1][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][N][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] |
COc1ccc(CN(C)c2nnc([C@H]3CCCO3)n2CCN2CC=CCC2)c(OC)c1 | 1,619,267,095 | [C][O][C][=C][C][=C][Branch2][Ring1][S][C][N][Branch1][C][C][C][=N][N][=C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][N][Ring1][#Branch2][C][C][N][C][C][=C][C][C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=N] |
COC[C@@H](O)CNC(=O)COCc1ocnc1C(=O)OC | 1,457,001,077 | [C][O][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][O][C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C] |
CO[C@@H](CN1CC(C)(CO)C1)C1CCCC1 | 639,254,991 | [C][O][C@@H1][Branch1][#C][C][N][C][C][Branch1][C][C][Branch1][Ring1][C][O][C][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1] |
CC/C=C\CCN1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1COc2ccccc21 | 1,567,866,223 | [C][C][/C][=C][\C][C][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] |
C[C@@H](N1CCN(c2nnc(-c3cnccn3)n2CC2([S@@](C)=O)CC2)CC1)C(F)(F)F | 1,541,899,233 | [C][C@@H1][Branch2][Ring2][O][N][C][C][N][Branch2][Ring1][#C][C][=N][N][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][Ring1][O][C][C][Branch1][=Branch1][S@@][Branch1][C][C][=O][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F] |
CCN[C@@H]1CCN(C[C@H](O)C(C)C)[C@H](C)[C@@H]1C | 2,304,104,723 | [C][C][N][C@@H1][C][C][N][Branch1][O][C][C@H1][Branch1][C][O][C][Branch1][C][C][C][C@H1][Branch1][C][C][C@@H1][Ring1][=N][C] |
C[C@@H](C(=O)N[C@@H]1CCN(C(=O)c2cc(C#N)c[nH]2)C1)c1cncnc1 | 942,245,572 | [C][C@@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][NH1][Ring1][#Branch1][C][Ring1][=C][C][=C][N][=C][N][=C][Ring1][=Branch1] |
C[C@@H]1CN(C(=O)C2(CCF)CC2)CCCN1 | 2,210,231,222 | [C][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][F][C][C][Ring1][=Branch1][C][C][C][N][Ring1][#C] |
C[C@H]1COC[C@H]1N(C)C1(CN)CC(CF)C1 | 1,982,394,807 | [C][C@H1][C][O][C][C@H1][Ring1][Branch1][N][Branch1][C][C][C][Branch1][Ring1][C][N][C][C][Branch1][Ring1][C][F][C][Ring1][Branch2] |
C[C@@H]1[C@@H](NC(=O)[C@@H]2CCC(=O)NC2)CCN1c1ncccc1C#N | 1,051,246,676 | [C][C@@H1][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][C][C][N][Ring1][#C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N] |
COc1ccc(Br)cc1CN(C)CCO[C@H]1CCOC1 | 929,213,751 | [C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][N][Branch1][C][C][C][C][O][C@H1][C][C][O][C][Ring1][Branch1] |
C#C[C@@H](C)N(C)C(=O)C(=O)Nc1cccc(F)c1C(=O)OC | 491,392,740 | [C][#C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C] |
CCO[C@@]1(c2nnc(N3CCC[C@@H](C(=O)NC)C3)n2CCc2ccc(O)cc2)CCOC1 | 1,296,617,034 | [C][C][O][C@@][Branch2][Ring2][#Branch1][C][=N][N][=C][Branch1][P][N][C][C][C][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][Ring1][#Branch2][N][Ring1][#C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][O][C][Ring2][Ring1][=N] |
O=C(Nc1cccc2cccnc12)C(=O)N[C@@H](c1cccnc1)C1CC1 | 340,144,219 | [O][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
C[C@@H]1C[C@H]1CN1CCO[C@@]2(CCCNC2)C1 | 1,896,520,301 | [C][C@@H1][C][C@H1][Ring1][Ring1][C][N][C][C][O][C@@][Branch1][Branch2][C][C][C][N][C][Ring1][=Branch1][C][Ring1][O] |
NCc1[nH]c2nccc-2cc1Br | 2,086,909,776 | [N][C][C][NH1][C][=N][C][=C][C][Ring1][Branch1][=C][C][=Ring1][=Branch2][Br] |
Cc1cnc(CN[C@@H]2CCN3CCC[C@H]2C3)n1C | 713,439,703 | [C][C][=C][N][=C][Branch1][S][C][N][C@@H1][C][C][N][C][C][C][C@H1][Ring1][Branch2][C][Ring1][=Branch1][N][Ring1][S][C] |
CCc1cnc(CN[C@@H](CNC(=O)C2(C(F)F)CCC2)C2CC2)o1 | 1,441,248,596 | [C][C][C][=C][N][=C][Branch2][Ring1][#C][C][N][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][F][F][C][C][C][Ring1][#Branch1][C][C][C][Ring1][Ring1][O][Ring2][Ring1][=Branch1] |
Cn1cc(S(=O)(=O)N[C@@H]2CCN(c3ccc(Cl)cc3Cl)C2=O)cc1C(N)=O | 474,383,986 | [C][N][C][=C][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Ring1][=N][=O][C][=C][Ring2][Ring1][#Branch1][C][Branch1][C][N][=O] |
C=CCNC(=O)/C=C\C(=O)N1CCCC[C@@H]1c1cc(NC(=O)c2cncc(N(C)C)c2)n[nH]1 | 1,816,100,169 | [C][=C][C][N][C][=Branch1][C][=O][/C][=C][\C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][=N][NH1][Ring1][P] |
COC(C)(C)[C@H](C)NC(=O)NCc1ccc(C)nc1N1CCCC1 | 921,873,096 | [C][O][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1] |
CN=c1cccc(N2CC[C@@H]3CC[C@@H]32)[nH]1 | 1,924,425,874 | [C][N][=C][C][=C][C][=C][Branch1][N][N][C][C][C@@H1][C][C][C@@H1][Ring1][Ring2][Ring1][#Branch1][NH1][Ring1][=N] |
Cc1cc(=N)c(OC[C@H]2CCOC2)c[nH]1 | 1,917,598,628 | [C][C][=C][C][=Branch1][C][=N][C][Branch1][#Branch2][O][C][C@H1][C][C][O][C][Ring1][Branch1][=C][NH1][Ring1][=C] |
COC(=O)c1cc(Br)cnc1NC1CC2(CSC2)C1 | 2,278,911,684 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][N][C][C][C][Branch1][=Branch1][C][S][C][Ring1][Ring2][C][Ring1][#Branch1] |
Cc1cc(N[C@H](C)C[C@@H](C)NC(=O)CSCC#N)ncn1 | 1,089,244,770 | [C][C][=C][C][Branch2][Ring1][Branch1][N][C@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][C][#N][=N][C][=N][Ring2][Ring1][Ring2] |
C[C@@H](CO)CN(C)C(=O)NC1CCSCC1 | 1,969,178,125 | [C][C@@H1][Branch1][Ring1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][S][C][C][Ring1][=Branch1] |
Cc1ccc(C#N)c(N2CCN(C(=O)c3ccc4nn[nH]c4n3)CC2)n1 | 1,056,062,555 | [C][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][N][=N][NH1][C][Ring1][Branch1][=N][Ring1][=Branch2][C][C][Ring1][P][=N][Ring2][Ring1][=Branch2] |
CCCCOC(=O)c1ccc(NC(=O)c2cnn(C)c2OC)cc1 | 840,236,705 | [C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][O][C][C][=C][Ring1][P] |
NC[C@]1(F)CCN(C(=O)[C@H]2C[C@H]2C2CCC2)C1 | 2,022,332,909 | [N][C][C@][Branch1][C][F][C][C][N][Branch1][S][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][C][C][C][Ring1][Ring2][C][Ring1][#C] |
CCCn1ncnc1COC(=O)CO[C@@H]1CCCc2ccccc21 | 797,517,037 | [C][C][C][N][N][=C][N][=C][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][O][C@@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
Cc1noc(C2(C)CCN(C(=O)N[C@@H]3CC(=O)N(C)[C@H]3c3ccc(Cl)c(F)c3)CC2)n1 | 510,607,706 | [C][C][=N][O][C][Branch2][Ring2][S][C][Branch1][C][C][C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][N][C@@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch2][=N][Ring2][Ring1][=C] |
COC(=O)[C@@H]1C[C@H](OC)CCN1C(=O)C1CC2(C1)CN(C(=O)OC(C)(C)C)C[C@H]2C#N | 1,466,413,696 | [C][O][C][=Branch1][C][=O][C@@H1][C][C@H1][Branch1][Ring1][O][C][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][=N][C][#N] |
CC(C)(CO)c1cc(-c2cnco2)no1 | 1,974,979,748 | [C][C][Branch1][C][C][Branch1][Ring1][C][O][C][=C][C][Branch1][Branch2][C][=C][N][=C][O][Ring1][Branch1][=N][O][Ring1][#Branch2] |
O=C1CCC(OC(=O)[C@@H]2CCCS2)CC1 | 1,852,557,423 | [O][=C][C][C][C][Branch1][=N][O][C][=Branch1][C][=O][C@@H1][C][C][C][S][Ring1][Branch1][C][C][Ring1][=C] |
Cc1ccn(C)c1C(=O)N[C@@H](C)CNC(=O)C1(C)CCCCCC1 | 1,416,887,043 | [C][C][C][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][C][C][Ring1][Branch2] |
CNS(=O)(=O)c1ccc(NC(=O)C(=O)N[C@H](c2nnc3ccccn23)C(C)C)cc1 | 680,150,668 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][=C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch2] |
COCCC1(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N(C)C[C@@H](C)C#N)CCCCC1 | 1,504,770,943 | [C][O][C][C][C][Branch2][Ring2][=Branch2][C][N][C][Branch2][Ring1][Ring1][C@H1][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][O][Ring1][#Branch2][=N][N][=C][Ring1][#C][N][Branch1][C][C][C][C@@H1][Branch1][C][C][C][#N][C][C][C][C][C][Ring2][Ring1][=N] |
Cc1nn[nH]c1C(=O)N[C@@H]1CCN(c2ccc(C#N)nn2)[C@H](C)C1 | 1,067,568,572 | [C][C][N][=N][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=N][Ring1][Branch2][C@H1][Branch1][C][C][C][Ring1][#C] |
CC1(C)C[C@@H]1C(=O)NC[C@@H]1CCCC[C@@H]1N | 232,830,416 | [C][C][Branch1][C][C][C][C@@H1][Ring1][Ring2][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N] |
CC1(C)CN[C@H](CO[C@H]2CC(F)(F)C[C@@H]2O)C1 | 2,015,679,383 | [C][C][Branch1][C][C][C][N][C@H1][Branch1][P][C][O][C@H1][C][C][Branch1][C][F][Branch1][C][F][C][C@@H1][Ring1][#Branch1][O][C][Ring1][S] |
O=C(NCc1ccccc1Cn1ccnc1)N[C@H](c1ccc(Cl)cc1)c1ccsc1 | 549,158,425 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][N][=C][Ring1][Branch1][N][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=C][S][C][=Ring1][Branch1] |
COC[C@@](C)(N)[C@@H](O)c1ccc(Cl)cc1 | 696,053,656 | [C][O][C][C@@][Branch1][C][C][Branch1][C][N][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
CCn1cccc1C(=O)N[C@@H]1CCNC[C@@H]1C | 389,832,277 | [C][C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][N][C][C@@H1][Ring1][=Branch1][C] |
CC[C@H](C)C(=O)NC[C@]1(C)CCCN(C(=O)c2cccc(C)n2)C1 | 1,537,174,927 | [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][Ring1][S] |
Fc1ccc(OCCc2nnn[nH]2)c(Cl)c1 | 41,287,242 | [F][C][=C][C][=C][Branch1][O][O][C][C][C][=N][N][=N][NH1][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][#C] |
Cn1cc(Br)nc1[C@](C)(OCCCN)[C@@H]1CC1(C)C | 2,277,209,687 | [C][N][C][=C][Branch1][C][Br][N][=C][Ring1][=Branch1][C@][Branch1][C][C][Branch1][=Branch1][O][C][C][C][N][C@@H1][C][C][Ring1][Ring1][Branch1][C][C][C] |
CC[C@H](C)NC(=O)[C@H](C)NC(=O)NC[C@H](C)S(N)(=O)=O | 443,434,864 | [C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][S][Branch1][C][N][=Branch1][C][=O][=O] |
CCc1ccsc1C(=O)NC[C@@H](O)CN[C@H]1CCNC1=O | 1,420,206,929 | [C][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][N][C@H1][C][C][N][C][Ring1][Branch1][=O] |
CO[C@@H]1CC[C@@H]1CN1CC[C@@H](CO)C[C@@H]1C | 2,211,384,849 | [C][O][C@@H1][C][C][C@@H1][Ring1][Ring2][C][N][C][C][C@@H1][Branch1][Ring1][C][O][C][C@@H1][Ring1][Branch2][C] |
O=C(O)[C@H](O)c1ccc2c(c1F)OCCCO2 | 258,381,003 | [O][=C][Branch1][C][O][C@H1][Branch1][C][O][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][F][O][C][C][C][O][Ring1][=Branch2] |
CN[C@H](Cc1cccc(Br)c1C)[C@@]1(O)CCOC[C@H]1C | 2,148,177,892 | [C][N][C@H1][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C@@][Branch1][C][O][C][C][O][C][C@H1][Ring1][#Branch1][C] |
CC(C)c1ccc2[nH]c(C(=O)N3CCCC[C@H]3C(=O)O)cc(=O)c2c1 | 1,866,503,087 | [C][C][Branch1][C][C][C][=C][C][=C][NH1][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][=C][C][=Branch1][C][=O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] |
C[C@]1(CN)CCC[C@H]1NC[C@@H]1COC2CC1C2 | 2,249,886,613 | [C][C@][Branch1][Ring1][C][N][C][C][C][C@H1][Ring1][#Branch1][N][C][C@@H1][C][O][C][C][C][Ring1][=Branch1][C][Ring1][Ring2] |
CC(C)CCC(=O)NC[C@@H]1CCC[C@@H]1NC(=O)C1(CF)CCC1 | 1,457,854,269 | [C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][F][C][C][C][Ring1][=Branch1] |
CN[C@@H](c1cc(Br)nn1CC1CC1)[C@H]1COCC1(C)C | 2,361,279,546 | [C][N][C@@H1][Branch1][P][C][=C][C][Branch1][C][Br][=N][N][Ring1][=Branch1][C][C][C][C][Ring1][Ring1][C@H1][C][O][C][C][Ring1][Branch1][Branch1][C][C][C] |
COC(=O)N1CCCC[C@@]2(CCCNC2)C1 | 257,792,714 | [C][O][C][=Branch1][C][=O][N][C][C][C][C][C@@][Branch1][Branch2][C][C][C][N][C][Ring1][=Branch1][C][Ring1][N] |
Cc1cccc([C@@H](O)Cc2cnn(C)n2)c1 | 309,254,756 | [C][C][=C][C][=C][C][Branch1][S][C@@H1][Branch1][C][O][C][C][C][=N][N][Branch1][C][C][N][=Ring1][=Branch1][=C][Ring1][#C] |
CNC[C@H](NC[C@@]1(F)CCCN(C(=O)OC(C)(C)C)C1)C(C)(C)C | 1,995,948,549 | [C][N][C][C@H1][Branch2][Ring1][=N][N][C][C@@][Branch1][C][F][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C][C][Branch1][C][C][Branch1][C][C][C] |
CC(C)(C)OC(=O)N1CC[C@H](O)[C@](C)(C(=O)N2CC[C@H](CNC(=O)CCC#N)[C@@H]2c2cccnc2)C1 | 1,806,858,964 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][O][C@][Branch1][C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][O][C][N][C][=Branch1][C][=O][C][C][C][#N][C@@H1][Ring1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring2][Ring1][=N] |
CC(=O)N/C(C)=C/C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc(N2CCCC2)ccn1 | 1,797,053,047 | [C][C][=Branch1][C][=O][N][/C][Branch1][C][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][Branch2][N][C][C][C][C][Ring1][Branch1][=C][C][=N][Ring1][O] |
C[C@@H](Oc1ccccc1)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC3(O)CCCCC3)[C@H]2C1 | 1,788,637,397 | [C][C@@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][#C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][C@H1][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1] |
CC[C@H](C)c1nnc(N2CC[C@@H](OC)C2)n1C[C@@H]1CCO[C@H](C)C1 | 1,433,309,289 | [C][C][C@H1][Branch1][C][C][C][=N][N][=C][Branch1][N][N][C][C][C@@H1][Branch1][Ring1][O][C][C][Ring1][#Branch1][N][Ring1][N][C][C@@H1][C][C][O][C@H1][Branch1][C][C][C][Ring1][#Branch1] |