smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
Cc1ccc(C(=O)N2CC3(CC[C@H]2CO)CC3)o1 | 2,036,622,976 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][Branch2][C][C][C@H1][Ring1][=Branch1][C][O][C][C][Ring1][Branch2][O][Ring1][P] |
FC(F)(F)COCCn1ccnc1C1CNC1 | 1,923,325,494 | [F][C][Branch1][C][F][Branch1][C][F][C][O][C][C][N][C][=C][N][=C][Ring1][Branch1][C][C][N][C][Ring1][Ring2] |
C[C@@H](CCNC(=O)C#CC(C)(C)C)NC(=O)C[C@H]1CCCO1 | 1,076,433,884 | [C][C@@H1][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][C][#C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C@H1][C][C][C][O][Ring1][Branch1] |
COCCN(C)c1nnc([C@@]2(OC(C)C)CCOC2)n1Cc1ccc(Cl)cc1OC | 1,519,087,785 | [C][O][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][S][C@@][Branch1][#Branch1][O][C][Branch1][C][C][C][C][C][O][C][Ring1][=Branch2][N][Ring1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C] |
C[C@]1(c2nc3ncc[nH]c-3n2)CCCC[C@H]1N | 1,945,744,070 | [C][C@][Branch1][=C][C][=N][C][=N][C][=C][NH1][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][C][C][C][C@H1][Ring1][#C][N] |
C[C@H](C(=O)N[C@H](CNCc1ccn(C)n1)C(C)(C)C)c1ccccc1 | 1,508,035,384 | [C][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@H1][Branch1][=C][C][N][C][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COC(=O)[C@H](Oc1ccc(CO)cc1)C1CC1 | 88,793,884 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][=C][O][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][C][C][C][Ring1][Ring1] |
COc1ccccc1[C@@H](C)N(C)C(=O)COC(=O)[C@@]1(C)CCN(C(=O)OC(C)(C)C)C1 | 750,520,279 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][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] |
CS(=O)(=O)N1CC(C(=O)N2C[C@H]3CC[C@H]2[C@@H](CO)C3)C1 | 828,703,609 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C@@H1][Branch1][Ring1][C][O][C][Ring1][Branch2][C][Ring1][S] |
CC(=O)Nc1ncccc1NC(=O)CNS(=O)(=O)c1ccc(Br)cc1 | 1,566,752,284 | [C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] |
C[C@H]1CCc2[nH]nc(C(=O)N(C)C[C@@H](C)NCC3CCCC3)c2C1 | 1,507,143,771 | [C][C@H1][C][C][C][NH1][N][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][C][C][C][C][C][Ring1][Branch1][C][=Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch1] |
COCCN(c1nnc([C@@H]2CCCOC2)n1Cc1ncnn1C(C)(C)C)[C@H]1CC[C@H](C)C1 | 1,749,791,806 | [C][O][C][C][N][Branch2][Ring2][C][C][=N][N][=C][Branch1][=Branch2][C@@H1][C][C][C][O][C][Ring1][=Branch1][N][Ring1][O][C][C][=N][C][=N][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C@H1][C][C][C@H1][Branch1][C][C][C][Ring1][=Branch1] |
CC=CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1CC[C@H](CO)CC1 | 2,010,278,446 | [C][C][=C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch1][Ring1][C][O][C][C][Ring1][Branch2] |
Cc1ccc(N)c(N2CC=C[C@@]2(C)CO)n1 | 2,211,791,422 | [C][C][=C][C][=C][Branch1][C][N][C][Branch1][=N][N][C][C][=C][C@@][Ring1][Branch1][Branch1][C][C][C][O][=N][Ring1][#C] |
CC(=O)N1CC(NCCCCC(C)(F)F)C1 | 1,993,571,760 | [C][C][=Branch1][C][=O][N][C][C][Branch1][=C][N][C][C][C][C][C][Branch1][C][C][Branch1][C][F][F][C][Ring1][=N] |
CCn1cc(Br)cc1C(=O)N[C@@H]1C[C@@]2(C)CO[C@@H]1C2 | 2,334,546,918 | [C][C][N][C][=C][Branch1][C][Br][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][C@@][Branch1][C][C][C][O][C@@H1][Ring1][#Branch1][C][Ring1][=Branch1] |
CCS(=O)(=O)CC(=O)N1CCC[C@@]1(C)Cc1cccc(Cl)c1 | 650,297,960 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C][C@@][Ring1][Branch1][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] |
C=CCCN1CC[C@H](N(C)C(=O)[C@@H]2CCc3nc[nH]c3C2)C1 | 1,033,563,104 | [C][=C][C][C][N][C][C][C@H1][Branch2][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][N][=C][NH1][C][=Ring1][Branch1][C][Ring1][=Branch2][C][Ring2][Ring1][C] |
COc1ccc(C=CC(=O)N[C@@H](C(=O)NCc2cccnc2)c2ccccc2)c(OC)c1 | 2,323,503,335 | [C][O][C][=C][C][=C][Branch2][Ring1][P][C][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=C] |
C[C@@H]1CCCN(C(=O)N[C@H]2CC[C@@H](CO)C2)C1 | 1,942,373,612 | [C][C@@H1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Branch1][Ring1][C][O][C][Ring1][#Branch1][C][Ring1][S] |
Cc1ccc(C(=O)NCCCN(C(=O)C[C@H]2CC[C@H](C)O2)C2CC2)o1 | 1,523,969,087 | [C][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C@H1][C][C][C@H1][Branch1][C][C][O][Ring1][=Branch1][C][C][C][Ring1][Ring1][O][Ring2][Ring1][Branch2] |
CC1(C)COCC[C@@H]1CN=c1cc(F)nc[nH]1 | 1,965,693,423 | [C][C][Branch1][C][C][C][O][C][C][C@@H1][Ring1][#Branch1][C][N][=C][C][=C][Branch1][C][F][N][=C][NH1][Ring1][#Branch1] |
NC[C@]1(F)CC[C@H](C(=O)Nc2ncc(F)cc2Br)CC1 | 2,202,538,594 | [N][C][C@][Branch1][C][F][C][C][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br][C][C][Ring2][Ring1][C] |
O=C(/C=C/C1CC1)N[C@H]1CC[C@H](O)CC1 | 270,052,833 | [O][=C][Branch1][Branch2][/C][=C][/C][C][C][Ring1][Ring1][N][C@H1][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1] |
C#CCN1CCC(C(=O)N2CCC3(CC2)NC(=O)NC3=O)CC1 | 57,152,624 | [C][#C][C][N][C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O][C][C][Ring2][Ring1][Ring2] |
COC(=O)[C@H]1[C@@H](C)Cc2ccccc2N1C(=O)c1cc(Br)cn(C2CC2)c1=O | 1,133,471,659 | [C][O][C][=Branch1][C][=O][C@H1][C@@H1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][=O] |
CCN(CCCNC(=O)c1ccc(Cl)[nH]1)C(=O)[C@H]1C[C@@H]1C(F)F | 1,283,762,121 | [C][C][N][Branch2][Ring1][Ring1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][NH1][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][Branch1][C][F][F] |
CC(C)(CCO)Sc1ccn2nccc2n1 | 2,245,923,544 | [C][C][Branch1][C][C][Branch1][Ring2][C][C][O][S][C][C][=C][N][N][=C][C][=C][Ring1][Branch1][N][=Ring1][=Branch2] |
Cc1ccc(N2CCNC2=O)cc1NC(=O)C(=O)N(C)[C@@H]1CCN(C2CCN(C)CC2)C1 | 787,555,333 | [C][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][N][Branch1][N][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring1][N] |
Cc1cnc(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4cc5ncsc5[nH]4)C3)C2)s1 | 1,833,802,655 | [C][C][=C][N][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][O][C][O][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][N][=C][S][C][=Ring1][Branch1][NH1][Ring1][Branch2][C][Ring1][P][C][Ring2][Ring1][=Branch1][S][Ring2][Ring1][=N] |
CCS(=O)(=O)c1ccc(N2CCC(NC(=O)[C@]3(C)CCc4ccccc43)CC2)cc1 | 1,125,948,109 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][C][N][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] |
C[C@H](NS(=O)(=O)c1cccs1)C(=O)NCC1CCCCCC1 | 452,798,844 | [C][C@H1][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][#Branch1] |
O=C([C@H]1CCCCN1C(=O)c1cccnc1)N1CCc2cc(Br)ccc2C1 | 1,851,123,035 | [O][=C][Branch2][Ring1][Branch1][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][Ring1][O] |
COC[C@@H](C)NC(=S)N(C)[C@H]1CC1(C)C | 1,961,512,884 | [C][O][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=S][N][Branch1][C][C][C@H1][C][C][Ring1][Ring1][Branch1][C][C][C] |
C/C(=C/C(=O)N1C[C@H](C)C[C@H]1c1ccccc1F)c1cccc(F)c1 | 1,566,147,918 | [C][/C][=Branch2][Ring1][=Branch2][=C][/C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][C@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
O=C(Cc1ccc2ncnn2c1)N1CC2(CCCN2C(=O)c2ncn(-c3ccccc3)n2)C1 | 1,843,482,578 | [O][=C][Branch1][#C][C][C][C][=C][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][=Branch2][N][C][C][Branch2][Ring1][N][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][Ring2][Ring1][Branch1] |
CCC[C@@H](C(=O)O)[C@](C)(N)C(F)(F)F | 1,927,641,577 | [C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@][Branch1][C][C][Branch1][C][N][C][Branch1][C][F][Branch1][C][F][F] |
Cc1nc(CN2CC[C@@H]3[C@@H](CCCN3Cc3ccccc3)C2)n(C)n1 | 2,027,020,099 | [C][C][N][=C][Branch2][Ring1][O][C][N][C][C][C@@H1][C@@H1][Branch1][S][C][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][N][Branch1][C][C][N][=Ring2][Ring1][Branch2] |
Oc1n[nH]cc1-c1ccc2c(c1)OCO2 | 258,923,607 | [O][C][=N][NH1][C][=C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] |
COC[C@@]1(C)C[C@H]1NCCCSC | 2,241,603,596 | [C][O][C][C@@][Branch1][C][C][C][C@H1][Ring1][Ring2][N][C][C][C][S][C] |
C=C/C(C)=C\CC(=O)NC[C@@H](C)NC(=O)c1csc(C2CC2)n1 | 1,494,961,838 | [C][=C][/C][Branch1][C][C][=C][\C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2] |
C[C@H](C[C@H](CN)N1C[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)C1)NC(=O)OC(C)(C)C | 1,900,019,338 | [C][C@H1][Branch2][Ring2][Branch2][C][C@H1][Branch1][Ring1][C][N][N][C][C@@H1][Branch2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][S][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@@H]1CN[C@@H]([C@@H](O)CCC(C)(F)F)CO1 | 1,960,423,404 | [C][C@@H1][C][N][C@@H1][Branch1][#C][C@@H1][Branch1][C][O][C][C][C][Branch1][C][C][Branch1][C][F][F][C][O][Ring1][=C] |
CCN(CCNCc1cc(F)cc(F)c1)C(=O)c1ccnc(F)c1 | 1,668,377,360 | [C][C][N][Branch2][Ring1][Ring1][C][C][N][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][F][=C][Ring1][#Branch1] |
NCC[C@H](NC(=O)[C@@]12CC[C@H]1C2)C1CC1 | 1,935,461,902 | [N][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C@@][C][C][C@H1][Ring1][Ring2][C][Ring1][Branch1][C][C][C][Ring1][Ring1] |
CN(CC1(Oc2nccc(=N)[nH]2)CCCCC1)C(=O)OC(C)(C)C | 2,013,281,794 | [C][N][Branch2][Ring1][Branch2][C][C][Branch1][=N][O][C][=N][C][=C][C][=Branch1][C][=N][NH1][Ring1][#Branch1][C][C][C][C][C][Ring1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
O=C(c1cc2c(Cl)cccc2s1)N1C[C@@H]2C[C@H]1C[S@@]2=O | 593,863,094 | [O][=C][Branch1][P][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][S@@][Ring1][Branch1][=O] |
CN1CC[C@H](NC[C@@H]2CC[C@@H](O)C2)C1(C)C | 1,924,474,568 | [C][N][C][C][C@H1][Branch1][=N][N][C][C@@H1][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][C][Ring1][=N][Branch1][C][C][C] |
CC/C=C(/C)C(=O)N[C@@H](C)C1CN(C(=O)CCc2ccccc2)C1 | 1,718,263,760 | [C][C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] |
Cc1c(C(=O)N[C@@H](C)[C@H](C)NC(=O)OC(C)(C)C)cnn1C(C)C | 496,685,694 | [C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][N][Ring2][Ring1][Ring2][C][Branch1][C][C][C] |
CCNCC1(Cc2c(F)cccc2Br)CC2(CCC2)C1 | 2,289,762,123 | [C][C][N][C][C][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Br][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][S] |
C[C@H](C#N)c1cccc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)c4ccc([N+](=O)[O-])[nH]4)C[C@@H]32)c1 | 1,791,988,320 | [C][C@H1][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][NH1][Ring1][Branch2][C][C@@H1][Ring1][S][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=N] |
CC(C)[C@H](O)CCN[C@@H]1CCN[C@@H]2CC[C@H]12 | 1,895,608,392 | [C][C][Branch1][C][C][C@H1][Branch1][C][O][C][C][N][C@@H1][C][C][N][C@@H1][C][C][C@H1][Ring1][Branch2][Ring1][Ring2] |
C[C@@H](NC(=O)N[C@H]1CCN(c2ncccc2Cl)C1)c1noc(Cc2ccccc2)n1 | 466,531,489 | [C][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][N][C][=N][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N] |
CC[C@H](CNC(=O)[C@H](C)c1ccccc1)NC(=O)/C=C/c1ccc[nH]1 | 1,582,518,437 | [C][C][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][NH1][Ring1][Branch1] |
Cc1cc(C(=O)NCc2nc3cccc(C)c3[nH]2)nc(C(F)(F)F)n1 | 489,657,695 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][Branch2] |
C[C@H](O)CNS(=O)(=O)c1ccc(C(=O)N[C@H](C)[C@H]2CCN(Cc3ccccc3)C2)cc1 | 1,262,610,453 | [C][C@H1][Branch1][C][O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][#Branch1] |
CCOCCC(=O)NCC1(O)CN(Cc2nnc(C)s2)C1 | 1,699,910,083 | [C][C][O][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][Branch1][N][C][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][Ring1][N] |
Cc1cc(=O)c([C@@H](CC(=O)O)C(F)F)c[nH]1 | 1,952,300,583 | [C][C][=C][C][=Branch1][C][=O][C][Branch1][#C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][F][F][=C][NH1][Ring1][#C] |
CO[C@H]1C[C@@H](CC2(O)C[C@H]3CNC[C@@H](C3)C2)C1 | 2,300,558,244 | [C][O][C@H1][C][C@@H1][Branch2][Ring1][Ring2][C][C][Branch1][C][O][C][C@H1][C][N][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][#C] |
CNCc1cn(C)nc1OC[C@H]1C[C@H]2CC[C@H]1C2 | 2,042,577,602 | [C][N][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][O][C][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1] |
N[C@H]1CC[C@H]([C@@H](O)c2ncsn2)CC1 | 1,956,002,302 | [N][C@H1][C][C][C@H1][Branch1][N][C@@H1][Branch1][C][O][C][N][=C][S][N][=Ring1][Branch1][C][C][Ring1][=N] |
Cc1[nH][nH]c(=N)c1CN[C@H](C)[C@@H]1C[C@@H]1C | 1,962,102,052 | [C][C][NH1][NH1][C][=Branch1][C][=N][C][=Ring1][=Branch1][C][N][C@H1][Branch1][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C] |
O=C([C@@H]1[C@H]2CCCO[C@H]21)N1CC[C@@]2(CCC[C@@H]2Br)C1 | 2,330,724,383 | [O][=C][Branch1][N][C@@H1][C@H1][C][C][C][O][C@H1][Ring1][=Branch1][Ring1][#Branch1][N][C][C][C@@][Branch1][Branch2][C][C][C][C@@H1][Ring1][Branch1][Br][C][Ring1][#Branch2] |
CC#CCN(C)C(=O)C(=O)Nc1nc2c(s1)CCCCC2 | 344,206,501 | [C][C][#C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][C][Ring1][Branch2] |
NC(=O)C1CCN(c2nnc(-c3ccccc3Cl)n2CC(=O)N2CCOCC2)CC1 | 1,771,543,858 | [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][Cl][N][Ring1][N][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][O] |
C1CC2(C1)CN[C@H]([C@H]1CC3(CC3)CN1)OC2 | 1,903,227,098 | [C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][N][C@H1][Branch1][=C][C@H1][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][N][Ring1][#Branch1][O][C][Ring1][=C] |
CC(C)(C)OC(=O)N1CCO[C@@H](CNC[C@H]2C[C@@H]3CC[C@H](C2)N3C(=O)OC(C)(C)C)C1 | 1,910,883,156 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch2][Ring1][#C][C][N][C][C@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Branch2] |
Cc1nn(C)c(C)c1CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(C(C)C)on1 | 1,794,936,623 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][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][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][N][=Ring1][Branch2] |
C[C@@H]1CCCC[C@]1(N[C@H]1COC[C@@H]1F)C(=O)O | 2,305,194,284 | [C][C@@H1][C][C][C][C][C@][Ring1][=Branch1][Branch1][#Branch2][N][C@H1][C][O][C][C@@H1][Ring1][Branch1][F][C][=Branch1][C][=O][O] |
O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)C[C@H]2CCC[C@H](C(F)(F)F)O2)CC1 | 1,539,394,457 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C@H1][C][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] |
Cc1cc(Br)cnc1NC(=O)C[C@H]1CCCC[C@H]1N | 311,758,704 | [C][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N] |
COC[C@@H]1CC[C@@H](CN2CC=C(CO)CC2)C1 | 2,010,897,416 | [C][O][C][C@@H1][C][C][C@@H1][Branch1][=C][C][N][C][C][=C][Branch1][Ring1][C][O][C][C][Ring1][Branch2][C][Ring1][=C] |
O=C(O)[C@H]1CC[C@@](F)(CN2CC=CCN2)CC1 | 2,008,946,410 | [O][=C][Branch1][C][O][C@H1][C][C][C@@][Branch1][C][F][Branch1][#Branch2][C][N][C][C][=C][C][N][Ring1][=Branch1][C][C][Ring1][=C] |
CC1(F)CC(CNC(=O)C[C@@H]2CCCCN2)C1 | 2,013,174,397 | [C][C][Branch1][C][F][C][C][Branch1][S][C][N][C][=Branch1][C][=O][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][Ring1][S] |
CC[C@@H]1C[C@H]1C(=O)N1C[C@H](C(F)F)[C@@H](N)C1 | 1,894,261,939 | [C][C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@H1][Branch1][=Branch1][C][Branch1][C][F][F][C@@H1][Branch1][C][N][C][Ring1][=Branch2] |
COCCCN(C)C(=O)N(CCNC(C)=O)[C@@H](C)C(=O)O | 263,514,357 | [C][O][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][N][C][Branch1][C][C][=O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O] |
CCc1cnn(C)c1[C@H](O)[C@@H](N)c1ccccc1 | 2,033,378,562 | [C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1cnc(C(=O)N[C@@H]2CC[C@H](CNCCc3ccccc3)C2)cn1 | 1,278,537,773 | [C][C][=C][N][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@@H1][C][C][C@H1][Branch1][=N][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][=N][Ring2][Ring1][Branch2] |
CC/C(C)=C\C(=O)N(CC)CCNC(=O)c1nccc2occc12 | 1,688,415,715 | [C][C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][O][C][=C][C][Ring1][=Branch2][=Ring1][Branch1] |
N[C@H](C[C@@H]1C[C@H]1C1CCOCC1)CN1CCC1 | 1,910,732,531 | [N][C@H1][Branch1][#C][C][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][O][C][C][Ring1][=Branch1][C][N][C][C][C][Ring1][Ring2] |
O=C(Cc1csc(-c2ccccn2)n1)N1CCC[C@@H]1c1ncc(-c2ccc(Cl)cc2)[nH]1 | 524,041,043 | [O][=C][Branch2][Ring1][Ring1][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O][N][C][C][C][C@@H1][Ring1][Branch1][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][Ring1][N] |
CCC(CC)NC(=O)C1(N2CCOCC2)CC1 | 630,414,759 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=Branch2] |
CC(C)(C)CCNC1(CNC(=O)Cc2ccc3n[nH]cc3c2)CC1 | 1,380,115,356 | [C][C][Branch1][C][C][Branch1][C][C][C][C][N][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][C][Ring1][P] |
C[C@@H](NC[C@]1(O)CCCOC1)c1nc2ccccc2n1C(F)F | 660,364,395 | [C][C@@H1][Branch1][=C][N][C][C@][Branch1][C][O][C][C][C][O][C][Ring1][#Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Branch1][C][F][F] |
COC(=O)CCNC(=O)CCN[C@H](C)c1cccc(Cl)c1Cl | 591,024,170 | [C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][N][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] |
Cc1cc([C@H](N)c2cnn(C3CC3)c2)no1 | 1,984,953,590 | [C][C][=C][C][Branch2][Ring1][Ring1][C@H1][Branch1][C][N][C][C][=N][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][Branch2][=N][O][Ring1][#C] |
C[C@H](Br)C[C@@H](C)CNC(=O)C1C[C@H]2COC[C@H](C1)C2 | 2,141,803,975 | [C][C@H1][Branch1][C][Br][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C@H1][C][O][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][#Branch1] |
Cc1ccc([C@H](C)NC(=O)C=CC(=O)O)cn1 | 2,005,959,532 | [C][C][=C][C][=C][Branch1][P][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][O][C][=N][Ring1][S] |
C#CCN1C[C@H](NC(=O)c2cnc(C)nc2C2CC2)CC[C@H]1C | 1,072,041,272 | [C][#C][C][N][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][C][C@H1][Ring2][Ring1][Ring1][C] |
CCN[C@@H](c1nc(C)cnc1C)[C@H](C)OC | 1,900,100,599 | [C][C][N][C@@H1][Branch1][=N][C][=N][C][Branch1][C][C][=C][N][=C][Ring1][#Branch1][C][C@H1][Branch1][C][C][O][C] |
CN(C(=O)OC(C)(C)C)[C@@H]1CCCN([C@@H](CN)[C@@H]2CC23CC3)CC1 | 2,301,818,329 | [C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][C][C][C][N][Branch1][#C][C@@H1][Branch1][Ring1][C][N][C@@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1][C][C][Ring1][#C] |
C[C@@]12CN(C(=O)c3ccc(CO)nc3)C[C@@]1(C)C(=O)NC2=O | 1,302,284,715 | [C][C@@][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][O][N][=C][Ring1][Branch2][C][C@@][Ring1][#C][Branch1][C][C][C][=Branch1][C][=O][N][C][Ring2][Ring1][Ring2][=O] |
Cc1nonc1C(=O)NC[C@H](NCc1ccccc1Cl)C(C)C | 1,374,449,194 | [C][C][=N][O][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][C][C] |
NC(=O)CN(CC(N)=O)C(=O)[C@H]1C[C@@H]1c1cc(F)ccc1F | 163,286,678 | [N][C][=Branch1][C][=O][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] |
C[S@@](=O)c1ccc(NC(=O)C(=O)NCc2ccc(CN3CCC(O)CC3)cc2)cc1F | 539,163,745 | [C][S@@][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=N][C][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][O][F] |
COC(=O)c1ccc(C(=O)N2CC[C@@H](CNC(=O)[C@@H]3C=CCN3)[C@H]2c2cccnc2)c([N+](=O)[O-])c1 | 1,808,219,858 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C@@H1][C][=C][C][N][Ring1][Branch1][C@H1][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][#C] |
CC[C@H]1CCN1CC[C@@H](NC)C(F)F | 1,935,096,140 | [C][C][C@H1][C][C][N][Ring1][Ring2][C][C][C@@H1][Branch1][Ring1][N][C][C][Branch1][C][F][F] |
O=C(Nc1ccc(Cl)c(-n2nnnc2C2CC2)c1)c1ccnc(O)c1Br | 446,319,190 | [O][=C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=N][N][N][=N][N][=C][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring1][#C][C][=C][C][=N][C][Branch1][C][O][=C][Ring1][#Branch1][Br] |
CN(CC1(C)CC=CC1)C(=O)[C@H]1[C@H]2CN[C@H]1C2 | 2,215,822,717 | [C][N][Branch1][N][C][C][Branch1][C][C][C][C][=C][C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C@H1][C][N][C@H1][Ring1][Branch1][C][Ring1][Branch1] |