CID
int64 8
172M
| SMILES
large_stringlengths 1
3.78k
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stringlengths 3
9.88k
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|---|---|---|
9,573,396 | C(=N/N=C1N=NN=N1)\c1ccccc1 | [C][=Branch1][#Branch2][=N][/N][=C][N][=N][N][=N][Ring1][Branch1][\C][=C][C][=C][C][=C][Ring1][=Branch1] |
112,022,426 | CN=C(NCCS(=O)(=O)N1CCSCC1)NCC(C)(C)c1cccs1.I | [C][N][=C][Branch2][Ring1][Ring1][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][S][C][C][Ring1][=Branch1][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1].[I] |
167,399,524 | C1=CC2=S(Cc3c2ccc2c3c3ccccc3n2-c2ccccc2)C(c2ccc(-c3c(-c4ccccc4)cccc3-c3ccccc3)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)=C1 | [C][=C][C][=S][Branch2][Ring1][#C][C][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][=Branch1][Ring2][C][=C][C][=C][Branch2][Ring1][O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C][=C][Ring2][=Branch1][Ring2] |
153,792,759 | CCC1=C(C(=O)OC2OC(=O)c3ccccc32)N2C(=O)C[C@H]2SN1c1ccccc1 | [C][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C@H1][Ring1][Branch1][S][N][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
3,160,890 | COc1ccc(C2CC(=O)N3CN(c4ccc(C)cc4)CSC3=C2C#N)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring2][C][C][C][C][=Branch1][C][=O][N][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][S][C][Ring1][=N][=C][Ring2][Ring1][C][C][#N][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N] |
115,801,519 | NC(c1ccccc1Cl)c1ccc(F)cc1Br | [N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br] |
96,389,750 | Cc1ccccc1N1C[C@H](C)N(C(=O)Cc2nonc2C)CC1=O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=N][O][N][=C][Ring1][Branch1][C][C][C][Ring1][S][=O] |
9,638,767 | CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccccc3C)cc2OCC)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][#Branch1][/C][=N][/N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][=Branch1][O][C][C][C][=C][Ring2][Ring2][C] |
62,651,741 | CNC(C)c1cnc(Cc2cccc(F)c2)s1 | [C][N][C][Branch1][C][C][C][=C][N][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][Ring1][=N] |
157,621,843 | CC(C)C1(c2ccc(Cl)cc2)CCCC1.CC(C)COCc1ccccc1.CC(C)COc1ccc(Cl)cc1.CC(C)[C@H]1C[C@@H]1c1ccccc1.CC(C)c1cc2ccccc2s1.CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccc(Cl)c(Cl)c1.CC(C)c1ccc(I)cc1.CC(C)c1ccc2c(c1)OCO2.CC(C)c1cccc(C(F)(F)F)c1.CC(C)c1cnc2ccccc2n1.CCC(c1ccccc1)C(C)C.CCCc1ccc(C(C)C)cc1.COc1cc(OC)cc(C(C)C)c1.COc1ccc(CC(C)C)cc1.COc1cccc(CC(C)C)c1.Cc1ccc(C(C)C)cc1C.Cc1ccc(Oc2ccc(C(C)C)cc2)cc1.Cc1cccc(C(C)C)c1C | [C][C][Branch1][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][N].[C][C][Branch1][C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1].[C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1].[C][C][Branch1][C][C][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1].[C][C][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2].[C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N].[C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2].[C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2].[C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1].[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1].[C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2].[C][C][Branch1][C][C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2].[C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C].[C][C][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2].[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][O].[C][O][C][=C][C][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2].[C][O][C][=C][C][=C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2].[C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C].[C][C][=C][C][=C][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring1][S].[C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C] |
143,192,091 | C#[N+]C(=O)c1ccccc1C(C)=O | [C][#N+1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=O] |
48,526,035 | COc1ccc(Cl)c(NC(=O)c2nn(C(C)C)c(=O)c3ccccc23)c1 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2] |
105,002,023 | CCn1ncnc1CC(NC)c1ccc(C)c(OC)c1 | [C][C][N][N][=C][N][=C][Ring1][Branch1][C][C][Branch1][Ring1][N][C][C][=C][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2] |
68,508,491 | CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(-c3ccccn3)cc2)c2ncc(OCc3ccc4ccccc4n3)cc12 | [C][C][Branch1][C][C][Branch1][C][C][S][C][=C][Branch1][=C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][C][=N][C][=C][Branch1][P][O][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring2][=Branch2][Ring2][Ring1][C] |
69,256,211 | C=CC(=O)Oc1c(CC)cccc1C1C(O)CC(C)(C)N(CCO)C1(C)C | [C][=C][C][=Branch1][C][=O][O][C][=C][Branch1][Ring1][C][C][C][=C][C][=C][Ring1][Branch2][C][C][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][N][Branch1][Ring2][C][C][O][C][Ring1][N][Branch1][C][C][C] |
106,481,557 | CCCc1nc(=S)c2c([nH]1)CSC2 | [C][C][C][C][=N][C][=Branch1][C][=S][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][C][S][C][Ring1][=Branch1] |
105,783,192 | CCS(=O)(=O)CCNC(=O)NN | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][N] |
27,892,411 | COc1cc(CCC(=O)OCC(=O)NCCc2ccc(OC(F)F)cc2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][S][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=N][O][C] |
163,826,544 | CC(=O)c1cccc(C(=O)OC2C(C)=CC([N+]([O-])(C3=CC=CCC3)C3C=CCCC3)=CC2C)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch1][N+1][Branch1][C][O-1][Branch1][=Branch2][C][=C][C][=C][C][C][Ring1][=Branch1][C][C][=C][C][C][C][Ring1][=Branch1][=C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][#C] |
169,386,529 | Fc1c(C(F)(F)F)ccc(Br)c1CNNc1ccccc1 | [F][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Branch1][C][Br][=C][Ring1][O][C][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
142,719,141 | COc1cc(C2(c3cc(OC)c(OC)c(OC)c3)N=CN(C)C2c2ccc(C(F)(F)F)cc2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Branch1][Branch1][C][Branch2][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][N][=C][N][Branch1][C][C][C][Ring2][Ring1][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][Ring2][O][C] |
114,685,166 | CCCn1nncc1C(O)c1cc(Cl)ccc1Br | [C][C][C][N][N][=N][C][=C][Ring1][Branch1][C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Br] |
170,123,559 | CN[C@@H](CC1CC1)C(=O)OCC(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C2CCOCC2)cc1)C(=O)N(C)[C@@H](CC1CC1)C(=O)OCC(=O)O | [C][N][C@@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][F][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O] |
107,149,471 | O=C(CCNC1COCc2ccccc21)NC1CC1 | [O][=C][Branch2][Ring1][C][C][C][N][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][Ring1][Ring1] |
153,636,619 | Cl.O=C(Nc1ccccc1-c1cc2cc(CN3CCNCC3)ccc2o1)c1cccc(Br)c1 | [Cl].[O][=C][Branch2][Ring2][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][N][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=N][O][Ring1][S][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] |
110,217,189 | Cc1ccc([C@@H]2CN(CC(=O)N3CCCC(C)C3C)C[C@H]2c2csnn2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Ring1][C@@H1][C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][C@H1][Ring1][S][C][=C][S][N][=N][Ring1][Branch1][C][=C][Ring2][Ring1][O] |
51,572,189 | COc1ccccc1/C=N\Nc1nc(-c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)c2)cs1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=N][\N][C][=N][C][Branch2][Ring1][P][C][=C][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][P][=C][S][Ring2][Ring1][=Branch1] |
116,480,555 | CN(CCc1ccccc1)c1cc(Br)nc(C(C)(C)C)n1 | [C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Br][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][O] |
81,636,085 | CCOC(=O)c1nc(C2C3CCCCC32)n(C)n1 | [C][C][O][C][=Branch1][C][=O][C][N][=C][Branch1][N][C][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch1][N][Branch1][C][C][N][=Ring1][=N] |
53,754,239 | COCCOOSc1ccc(N=Nc2cc(S(=O)(=O)O)c(N)c(N=Nc3ccc(S(=O)OCCOC)cc3)c2N)c(S(=O)(=O)O)c1 | [C][O][C][C][O][O][S][C][=C][C][=C][Branch2][Branch1][C][N][=N][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Branch1][C][N][C][Branch2][Ring1][=Branch1][N][=N][C][=C][C][=C][Branch1][#Branch2][S][=Branch1][C][=O][O][C][C][O][C][C][=C][Ring1][=N][=C][Ring2][Ring1][#Branch2][N][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring2][Ring2][#Branch1] |
68,937,598 | Cc1ccc(Br)cc1Sc1nccs1 | [C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][C][=N][C][=C][S][Ring1][Branch1] |
134,561,674 | O=C(CN1CCS(=O)(=O)CC1)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccc(F)c(Cl)c1 | [O][=C][Branch1][S][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][N][Branch2][Ring1][O][C][C][=C][C][=C][Branch1][#C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][F][F][O][Ring1][Branch2][C][=C][Ring1][=C][F][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] |
100,166,213 | Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][#C] |
61,866,077 | Cc1nccc(CNc2ccc(C(N)=S)cc2)n1 | [C][C][=N][C][=C][C][Branch2][Ring1][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=S][C][=C][Ring1][=Branch2][=N][Ring1][P] |
120,628,816 | NCCc1nc(C(=O)NC2CCCOc3ccccc32)cs1 | [N][C][C][C][=N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][S][Ring2][Ring1][Ring1] |
6,539,641 | O=C(O)CN1C(=O)/C(=C/c2ncc(-c3ccc(Br)cc3)s2)SC1=S | [O][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][=Branch1][=C][/C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][Ring1][N][S][C][Ring2][Ring1][Ring1][=S] |
62,153,418 | Nc1ncc(Br)cc1C(=O)Nc1ccc2c(c1)OCCO2 | [N][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] |
81,988,752 | CCC1(CC)CCN(C(=O)CC(N)C(C)C)CC1 | [C][C][C][Branch1][Ring1][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][Branch1][C][N][C][Branch1][C][C][C][C][C][Ring1][S] |
18,446,804 | COCOC1CC2CC(c3ccc(Cl)c(Cl)c3)=C(C(=O)OC)C1N2C | [C][O][C][O][C][C][C][C][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][Ring1][N][Ring2][Ring1][C][C] |
161,053,290 | BrCc1ccccc1.COc1ccc(CCl)cn1.COc1ccc(Cn2c(C)cc3c(O)cccc32)cn1.COc1ccc(Cn2c(C)cc3c(OCc4ccccc4)cccc32)cn1.COc1ccc(Cn2c(C)cc3c(Oc4cc(C#N)ncn4)cccc32)cn1.Cc1cc2c(O)cccc2[nH]1.Cc1cc2c(OCc3ccccc3)cccc2[nH]1.N#Cc1cc(Cl)ncn1 | [Br][C][C][=C][C][=C][C][=C][Ring1][=Branch1].[C][O][C][=C][C][=C][Branch1][Ring1][C][Cl][C][=N][Ring1][Branch2].[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][Branch1][C][C][=C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][Ring1][O][C][=N][Ring2][Ring1][C].[C][O][C][=C][C][=C][Branch2][Ring1][#C][C][N][C][Branch1][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=C][Ring2][Ring1][C][C][=N][Ring2][Ring1][=Branch2].[C][O][C][=C][C][=C][Branch2][Ring2][C][C][N][C][Branch1][C][C][=C][C][=C][Branch1][=C][O][C][=C][C][Branch1][Ring1][C][#N][=N][C][=N][Ring1][Branch2][C][=C][C][=C][Ring1][#C][Ring2][Ring1][Ring1][C][=N][Ring2][Ring1][#Branch2].[C][C][=C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2].[C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=C][NH1][Ring1][P].[N][#C][C][=C][C][Branch1][C][Cl][=N][C][=N][Ring1][#Branch1] |
161,058,442 | C=S.Cc1cc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)ccc1N | [C][=S].[C][C][=C][C][Branch2][Ring1][O][C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring2][Ring1][Ring2][N] |
109,044,745 | CCN(Cc1ccccc1)C(=O)c1ccc(C(=O)NC2CCCCC2)cc1 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C] |
68,831,145 | N=C(N)c1ccccc1OCCCNC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1 | [N][=C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
104,001,700 | C=C(Cl)CNC(=O)NC(CC(N)=O)C(=O)O | [C][=C][Branch1][C][Cl][C][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O] |
18,551,115 | CN(C(=O)Cc1ccc(NC(=O)N2CCc3ccccc32)cc1)c1ccc(C2CN(C(=O)c3ccncc3)CC2C(=O)O)cc1 | [C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][C][C][=C][C][=C][Branch2][Ring1][O][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][=Branch1] |
143,942,740 | CC/C(Cl)=C\C(N)=C(/C)B1OC(C)(C)C(C)(C)O1 | [C][C][/C][Branch1][C][Cl][=C][\C][Branch1][C][N][=C][Branch1][C][/C][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2] |
134,722,368 | CC/C=C/C=C/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCCCCC | [C][C][/C][=C][/C][=C][/C][=C][/C][=C][/C][=C][/C][=C][/C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch2][Ring1][Branch1][C][O][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N+1][Branch1][C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C] |
105,829,766 | CSC1(CNC(=O)C(F)(F)C(F)F)CCCC1 | [C][S][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][C][C][C][C][Ring1][#C] |
82,124,643 | OCCCc1csc(-c2ccc(Br)cc2)n1 | [O][C][C][C][C][=C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring1][N] |
135,741,644 | Cc1cc(=O)[nH]c2c1c(Cl)nn2C | [C][C][=C][C][=Branch1][C][=O][NH1][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][=N][N][Ring1][=Branch1][C] |
69,645,317 | COC(=O)C(C)(C)Cc1nc(CCCCCNC(=O)COCc2ccc(F)cc2)cs1 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][Branch2][Ring1][=Branch2][C][C][C][C][C][N][C][=Branch1][C][=O][C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][S][Ring2][Ring1][#Branch1] |
97,542,990 | COC(=O)/C=C\c1cc(OC)c(OC)c(S(=O)(=O)N[C@@H](C)c2ccccc2)c1 | [C][O][C][=Branch1][C][=O][/C][=C][\C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] |
129,045,047 | CCCNC(=O)[C@@H]1CCCN1Cc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1 | [C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][C][=C][C][Branch2][Ring2][#Branch2][O][C][=C][C][=C][C][Branch2][Ring1][=N][C][=C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1][=N][C][=N][Ring2][Ring1][=N] |
138,009,017 | COc1cccc2c1OC1(C)CC2NC(=O)N1Cc1cccc(F)c1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
19,162,796 | Cc1c(C(=O)N2CCN(c3ccccc3)CC2)oc2c1/C(=N/NC(=O)c1ccc3ccccc3n1)CCC2 | [C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][O][C][=C][Ring2][Ring1][Ring1][/C][=Branch2][Ring1][Branch1][=N][/N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][C][C][Ring2][Ring1][Ring2] |
7,409,670 | CCCCCC1=NN(C(=O)c2ccncc2)[C@](O)(C(F)(F)F)C1 | [C][C][C][C][C][C][=N][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C@][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][C] |
49,914,155 | COC(=O)CN1C(=O)S/C(=C\c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)C1=O | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][S][/C][=Branch2][Ring2][C][=C][\C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][C][Ring2][Ring1][=Branch2][=O] |
133,576,654 | CC1NNC2NC(=O)CSC(c3cccnc3)C12 | [C][C][N][N][C][N][C][=Branch1][C][=O][C][S][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][P][Ring1][=C] |
97,332,274 | C[C@@H]1C[C@@H]1c1ccc(CN2CCC[C@H](NS(C)(=O)=O)C2)o1 | [C][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][C][C][C@H1][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][O][O][Ring1][P] |
122,554,472 | CC(C)(C)N(C(=O)O)C1CC(Oc2nccnc2C2=CCOCC2)C1 | [C][C][Branch1][C][C][Branch1][C][C][N][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Branch2][Ring1][C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=C][C][O][C][C][Ring1][=Branch1][C][Ring1][P] |
110,267,403 | O=C(CC1CCCC1)N1CCCCC1c1ccnc(Nc2cncnc2)n1 | [O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=N][C][Branch1][#Branch2][N][C][=C][N][=C][N][=C][Ring1][=Branch1][=N][Ring1][=N] |
113,308,385 | Cc1ccc(-c2nnnn2CC(C)(C)C(=O)O)s1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][N][=N][N][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][S][Ring1][P] |
166,572,629 | O=C(Nc1cc2c(c3c1CCC3)CCC2)NS(=O)(=O)c1cnn2c1OCC1(COC1)C2 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][C][C][C][Ring1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][C][=Ring1][Branch1][O][C][C][Branch1][=Branch1][C][O][C][Ring1][Ring2][C][Ring1][=Branch2] |
29,976,188 | O=C(O)C[C@@H](CO)c1ccc(Cl)cc1 | [O][=C][Branch1][C][O][C][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
79,610,475 | CCC(N)CCC1CCCN(S(C)(=O)=O)C1 | [C][C][C][Branch1][C][N][C][C][C][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2] |
66,510,074 | CC(C)N1CCCC(c2ccc(Br)cn2)C1 | [C][C][Branch1][C][C][N][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][Ring1][=N] |
30,752,582 | O=C(NCC1CC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 | [O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][P] |
1,559,391 | O=C(O)C[C@@H](SCc1ccc(C(=O)O)o1)C(=O)O | [O][=C][Branch1][C][O][C][C@@H1][Branch1][P][S][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][Ring1][Branch2][C][=Branch1][C][=O][O] |
21,008,521 | O=C(Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)c1cc(C2CC2)n(C2CCS(=O)(=O)C2)n1 | [O][=C][Branch2][Ring1][N][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][=C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][N][=Ring1][#C] |
139,957,373 | CCCCC(=O)OC(CCl)CC(=O)OCC | [C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][Cl][C][C][=Branch1][C][=O][O][C][C] |
104,209,876 | CNC(C)c1ccc(OCCOC(C)(C)C)c(C)c1 | [C][N][C][Branch1][C][C][C][=C][C][=C][Branch1][=N][O][C][C][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][#C] |
117,361,600 | COc1ccc(Cl)c(OC)c1CCCCN | [C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][C][C][C][N] |
164,418,979 | CCCCCCCCCCC/C=C\CCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCC/C=C/CCCCCCCCCCCCCCCCCCCCCCCC | [C][C][C][C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][C][C][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C] |
130,628,711 | C#CC(=O)N1CC(C)=CC(C)C1 | [C][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=C][C][Branch1][C][C][C][Ring1][Branch2] |
12,399,440 | CCCCC(=O)c1ccc(C)c(C)c1 | [C][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2] |
7,750,905 | CCc1ccccc1NC(=O)c1ccccc1SCC(=O)NC1CCCCCCC1 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][Branch2] |
95,147,764 | Cc1cc(C(=O)N2CCN([C@H](C)c3ccc(Cl)cc3)CC2)on1 | [C][C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][#C][O][N][=Ring2][Ring1][=Branch1] |
84,125,322 | COc1ccc(Cl)cc1C(N)C(C)N | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][N][C][Branch1][C][C][N] |
135,300,246 | ON1CC2CNCC21 | [O][N][C][C][C][N][C][C][Ring1][Branch1][Ring1][#Branch1] |
167,220,644 | O=C(c1ccc(-c2c[nH]c3nnc(-c4ccc(C5CCOCC5)c(CC5COCCN5)c4)cc23)cc1)N1CCOCC1 | [O][=C][Branch2][Branch1][=N][C][=C][C][=C][Branch2][Ring2][P][C][=C][NH1][C][=N][N][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][Branch1][#Branch2][C][C][C][O][C][C][N][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring2][C][N][C][C][O][C][C][Ring1][=Branch1] |
144,031,986 | CC(=O)CCCCCCN(c1cccnc1)c1ccccn1 | [C][C][=Branch1][C][=O][C][C][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] |
94,182,682 | CC[C@H]1c2ccsc2CCN1Cc1cc(=O)n2nc(C)sc2n1 | [C][C][C@H1][C][C][=C][S][C][=Ring1][Branch1][C][C][N][Ring1][=Branch2][C][C][=C][C][=Branch1][C][=O][N][N][=C][Branch1][C][C][S][C][Ring1][=Branch1][=N][Ring1][O] |
120,863,097 | Cc1ccc(-n2ccnc2)c(-c2nc(C3(N)CCC3)no2)c1.Cl | [C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Branch2][Ring1][Ring1][C][=N][C][Branch1][#Branch2][C][Branch1][C][N][C][C][C][Ring1][Branch1][=N][O][Ring1][#Branch2][=C][Ring2][Ring1][Branch1].[Cl] |
18,188,507 | O=C(c1nc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2[nH]1)c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O | [O][=C][Branch2][Ring2][C][C][=N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][=C][NH1][Ring1][P][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O] |
67,921,375 | CC(C)=C1CC=CC=C1OC(=O)O | [C][C][Branch1][C][C][=C][C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][O] |
120,257,288 | COc1ccc(-c2noc(CN3CCN(C(=O)C4CCNCC4)CC3)n2)cc1.Cl | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=N][O][C][Branch2][Ring1][Branch2][C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][N][C][C][Ring1][=Branch1][C][C][Ring1][=C][=N][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2].[Cl] |
134,741,115 | CCCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCC | [C][C][C][C][C][C][C][C][/C][=C][/C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C] |
121,672,553 | NC1Cc2ccccc2N(CC(=O)N2CCCc3ccccc32)C1 | [N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring2][Ring1][#Branch1] |
121,044,419 | Cc1ccc(-c2nnc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)o2)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring2][#C][C][=N][N][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][P][O][Ring2][Ring1][=Branch2][C][Branch1][C][C][=C][Ring2][Ring1][S] |
101,809,910 | O=C(CN1CCNCCNCCNCC1)NCc1cn(Cc2cccc3cc4cccc(Cn5cc(CNC(=O)CN6CCNCCNCCNCC6)nn5)c4nc23)nn1 | [O][=C][Branch1][S][C][N][C][C][N][C][C][N][C][C][N][C][C][Ring1][N][N][C][C][=C][N][Branch2][Branch1][=N][C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Branch2][Ring2][C][C][N][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][C][C][N][C][C][N][C][C][N][C][C][Ring1][N][N][=N][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][=N][N][=C][Ring2][Ring2][Branch1][Ring2][Ring1][P][N][=N][Ring2][Ring2][O] |
87,219,480 | C=C(C)C(=O)OCCCCCOP(=O)([O-])OCCCC[N+](C)(C)C | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C] |
161,163,220 | C#Cc1cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n(Cc2nnn(C)c2S(=O)C(C)C)c1=O.COCCS(=O)(=O)c1sccc1Cn1c(=O)c(C2CC2)cc2cnc(Nc3ccc(C4CCCN(C)C4)cc3)nc21.Cc1ccc(-c2cc3cnc(Nc4ccc(NC5CCNC5)cc4)nc3n(Cc3nccnc3S(=O)c3nccs3)c2=O)c(Cl)c1.Cn1cc(S(C)(=O)=O)c(Cn2c(=O)ccc3cnc(Nc4ccc(OC5CCNC5)cc4)nc32)n1 | [C][#C][C][=C][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][C][C][N][C][C][O][Ring1][=Branch1][C][=C][Ring1][N][N][=C][Ring2][Ring1][Ring1][N][Branch2][Ring1][Branch1][C][C][N][=N][N][Branch1][C][C][C][=Ring1][=Branch1][S][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring2][Ring2][Ring1][=O].[C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][C][C][C][N][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][N][=C][Ring2][Ring1][Ring2][Ring2][Ring1][N].[C][C][=C][C][=C][Branch2][Branch1][#C][C][=C][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][N][C][Ring1][Branch1][C][=C][Ring1][N][N][=C][Ring2][Ring1][Ring1][N][Branch2][Ring1][Branch1][C][C][=N][C][=C][N][=C][Ring1][=Branch1][S][=Branch1][C][=O][C][=N][C][=C][S][Ring1][Branch1][C][Ring2][Ring2][Branch1][=O][C][Branch1][C][Cl][=C][Ring2][Ring2][=N].[C][N][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch2][Ring2][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][O][C][C][C][N][C][Ring1][Branch1][C][=C][Ring1][N][N][=C][Ring2][Ring1][Ring1][Ring2][Ring1][Branch2][=N][Ring2][Ring2][C] |
121,952,343 | O=C(O)c1ccccc1CC1CCN(C(=O)CCc2ccoc2)CC1 | [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][#C] |
68,441,826 | COc1ccc(-c2csc(-c3ccc(OC/C(F)=C/CN)cc3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][S][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][/C][Branch1][C][F][=C][/C][N][C][=C][Ring1][=N][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] |
137,040,411 | Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6ccsc6)cccc5[nH]4)c3c2)c1 | [N][C][=C][N][=C][C][Branch2][Ring2][=Branch2][C][C][=N][C][=N][NH1][C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][Ring1][O][NH1][Ring1][=C][=C][Ring2][Ring1][Ring1][C][=Ring2][Ring1][#Branch1][=C][Ring2][Ring1][=N] |
125,089,939 | CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O | [C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][S][Branch1][C][C][=Branch1][C][=O][=O] |
24,655,739 | O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)NC(CCCc1ccccc1)c1ccccc1 | [O][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=O][N][C][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
114,994,404 | CCCCCCC(C)OC(C)(CCC)C(=O)O | [C][C][C][C][C][C][C][Branch1][C][C][O][C][Branch1][C][C][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][O] |
3,606,344 | Cc1ccccc1NC(=O)C(=O)NN=Cc1ccc(OC(=O)c2ccccc2C)cc1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][N][=C][C][=C][C][=C][Branch1][#C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][S] |
161,659,760 | N#Cc1ccc(-c2ccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)cc2-n2c3ccccc3c3ccccc32)cc1.N#Cc1ccc(C(=N)N=C(N=Cc2ccc(-n3c4ccccc4c4c5c(c6ccccc6n5-c5ccccc5)c5c(c6ccccc6n5-c5ccccc5)c43)cc2)c2ccc(C#N)cc2)cc1.N=C(c1ccc(-n2c3ccccc3c3c4c(c5ccccc5n4-c4ccccc4)c4c(c5ccccc5n4-c4ccccc4)c32)cc1)N(C(=N)c1cccc2ccccc12)c1ccc(-c2ccccc2)cc1.c1ccc(B2c3ccccc3Oc3cc(-n4c5ccccc5c5c4ccc4c6ccccc6n(-c6ccccc6)c45)ccc32)cc1 | [N][#C][C][=C][C][=C][Branch2][Branch1][#C][C][=C][C][=C][Branch2][Ring1][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=C][C][=C][Ring1][=N][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][=C][Ring2][Ring2][=N].[N][#C][C][=C][C][=C][Branch2][Branch2][Branch1][C][=Branch1][C][=N][N][=C][Branch2][=Branch1][S][N][=C][C][=C][C][=C][Branch2][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][S][Ring2][Ring2][#Branch1][C][=C][Ring2][Ring2][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring2][Branch1][P].[N][=C][Branch2][=Branch1][=C][C][=C][C][=C][Branch2][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][S][Ring2][Ring2][#Branch1][C][=C][Ring2][Ring2][=N][N][Branch2][Ring1][Ring1][C][=Branch1][C][=N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N].[C][=C][C][=C][Branch2][=Branch1][Ring1][B][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][Branch2][Ring2][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=Branch2][C][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][#C][Ring2][Ring1][Ring1][=C][C][=C][Ring2][Ring1][S][Ring2][Ring2][Branch2][C][=C][Ring2][Ring2][=C] |