CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
97,521,311 | O=C(c1ccc(F)cc1)N1CC[C@@H](OCC2CC2)[C@@H]1Cc1ccccc1 |
88,217,156 | COC[C@H](NC(=O)c1cnc(C)s1)C(=O)N[C@@H](COC)C(=O)NC(C(=O)[C@@]1(C)CO1)c1ccccc1 |
19,000,837 | CCCCC(CC)COC(=O)Nc1ccc(C(=O)O)c(O)c1 |
92,741,454 | COc1ccccc1CN1C(=O)c2ccc(-c3ccco3)n2C[C@]1(C)C(=O)N[C@@H]1CCCC[C@@H]1C |
7,909,406 | CNC(=O)CCN[C@@H](C)c1ccccc1 |
141,986,330 | C=C/C=C(\C=C/C)CNC(=O)Cn1cnc(NC(=O)C(COCc2ccccc2)NC(=O)C(C)(C)N)c1 |
2,598,219 | O=C(CN1C(=O)N[C@@H](CCc2ccccc2)C1=O)Nc1ccc2c(c1)OCO2 |
45,076,551 | NC(=O)CNC(=O)C1CCN(c2cnccn2)CC1 |
43,165,100 | [H]/N=C(\N)c1cccc(CO)c1 |
10,669,037 | CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@@H](N)Cc1ccccc1)C(C)(C)C |
121,426,897 | Cc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(-c2cncc(C(F)(F)F)c2)cc1)C1CCCCC1 |
170,190,073 | [H]/N=C/N(S/C(N)=N/C)C1CC1 |
129,482,339 | COc1ccc2c(c1)C[C@@H](N[C@@H]1CCC(=O)N[C@H]1c1ccnn1C)CC2 |
53,908,606 | CCOCCC(C(=O)S)C(=S)OCC |
141,454,159 | COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(CC(C)C)cc2)n1 |
144,990,128 | CCCCc1ccccc1.CN(Nc1ccc(N2c3ccc4ccccc4c3-c3cccc4cccc2c34)cc1)c1ccc(-c2ccccc2)cc1 |
20,099,867 | Cc1ccccc1-c1ccc(O)c(C=O)c1 |
137,520,794 | CNS(=O)(=O)c1ccc(NC2CCCCC2)c(-c2nnn(C3CCC3)n2)c1 |
76,825,812 | CC1CN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CCN1C(=O)OC(C)(C)C |
100,771,763 | NC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 |
68,769,192 | CCOC(=O)/C=C/c1ccc(F)c(OC[C@@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c1 |
1,547,565 | CCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(OC)c2OC)cc1 |
72,164,812 | N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccncc3)nn2)cc1 |
6,251,506 | CC(=O)Nc1ccc(C(=O)N/N=C\c2cc(Cl)ccc2OCc2cccc(Cl)c2)cc1 |
124,898,613 | C[C@]12CC[C@@H]3[C@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@@H]1CC[C@H]2C#N |
57,012,363 | COCOc1ccc(C)cc1N(C(=O)CN(C)C)c1ccccc1 |
158,586,160 | C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@H](CSCC(O)CO)O1.C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@H](CSCC(O)CO)O1.Cc1ccc(S(=O)(=O)OC[C@H]2CN(c3ccc(C#N)c4nccnc34)C[C@@H](C)O2)cc1.OCC(O)CS |
39,121,355 | O=C(NCCOc1ccc2ccccc2c1)c1ccc(O)c(Cl)c1 |
89,394,777 | CC1=Cc2c([nH]c3c2C=CCC3)C(C)C1 |
134,522,318 | COc1cccc(-c2nnc(NS(=O)(=O)C(C)C(OC)c3ncc(Cl)cn3)n2C(C)[C@@H]2CN(C)CCO2)n1 |
59,851,052 | CCNc1ncc2c(n1)-c1ccccc1NC(=O)C2 |
157,090,118 | OCC1CCCCO1.OCCCCC(O)CO |
164,581,270 | Cc1csc2nc(-c3ccc(Cl)cn3)cn12 |
1,160,370 | CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(OC)cc3)N3CCOCC3)cc2c1 |
97,131,085 | Cc1nc(-c2ccncc2)ncc1[C@H](C)NC(=O)c1scc2c1OCCO2 |
164,964,216 | CC(C)=CCl.CPPN1CCC(C)(C=C(C)C)C1=O.CPPN1CCC(C)C1=O |
136,475,390 | CN(C)CC(C)(C)CNC(=O)c1ccc2cc1OCCOCCOCCOc1ccc(cc1)CNc1nc([nH]c(=O)n1)N2 |
158,904,762 | C.CC1=CCC=N1.O=[N+]([O-])c1ccc2c(c1)C(Br)=NC2.O=[N+]([O-])c1ccc2c(c1)C(C1=CCC=N1)=NC2 |
155,551,994 | [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C... |
67,171,773 | CC1CCC(CC=COC=CCC2CCC(C)CC2)CC1 |
168,977,206 | CCNC(=O)c1nc(-c2cc3cn(C)nc3c(C)c2OCOC)nc2ccc(N3C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C3)cc12 |
92,632,014 | N[C@@H]1CCc2ccc(S(=O)(=O)N3CCOCC3)cc21 |
70,993,142 | CCCN(C(=O)NCC1=CCC(OC)C=C1)N1CC(=O)N2[C@@H](Cc3ccc(O)c(O)c3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21 |
159,576,186 | C(=C/c1c2ccccc2c(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccccc12)\c1ccc(N(c2ccccc2)c2ccccc2)cc1.C(=C/c1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccccc12)\c1ccc(N(c2ccccc2)c2ccccc2)cc1.C(=C/c1cccc2c(/C=C/c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cccc12)\c1ccc(N(c2ccccc2)c2cccc3ccccc23)cc1.CN(c1ccc(-c2ccc(N(C)c3ccc4c5cccc6cccc(c7c... |
57,082,729 | COCc1cnc(-c2ccc(OC(NCCc3ccc(OC)c(OC)c3)C(C)O)cc2)[nH]1 |
67,009,829 | CC(C)CC(=O)NC(COCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1 |
153,393,887 | CC.Cc1cc(Cl)nc2ccc(Br)cc12 |
168,236,115 | N#Cc1ccc(-c2cc(NCC3CCC[C@H](N)C3)nn2-c2cccc(-n3ccnn3)c2)cc1F |
142,620,535 | CC1CCC([C@H](NC(=O)c2ccnn2C)c2nc3c(F)c(B4OC(C)(C)C(C)(C)O4)ccc3[nH]2)CC1 |
141,247,004 | COCCOc1cnccc1-c1cc2cc(C(F)(F)F)ccc2[nH]1 |
20,518,759 | CCC1CCSC(CCn2ccnc2)(c2ccccc2Cl)S1 |
159,021,390 | C[C@H](CC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc(N)c1 |
118,372,269 | c1ccc2nc(-c3ccc(-c4nc(-c5cc6ccccc6c6ccccc56)nc(-c5cc6ccccc6c6ccccc56)n4)cn3)ccc2c1 |
139,389,965 | CCC(c1ccc(O)c(C(C)(C)C)c1)c1ccc(O)c(C(C)(C)C)c1.Cc1cc(C(C)(C)c2cc(C)c(O)c(C)c2)cc(C)c1O |
135,377,592 | CCc1nc2c(c3c1C(=O)C(c1cc(N)cs1)=CC3=O)c(=O)n(C)c(=O)n2C |
139,878,977 | O=Cc1nonc1Cc1ccc(F)cc1 |
59,665,011 | Cc1nc(C)c(-c2ccc3c4c(ccc3n2)-c2c(C3CCCCC3)c3ccc(C(=O)NC5(C(=O)Nc6ccc(/C=C/C(=O)O)cc6)CCCC5)cc3n2CCO4)s1 |
166,471,865 | CC(C)Oc1cc2nc(C3CCN(C(=O)CN4CCC(c5ccc(C6(F)CCC(=O)NC6=O)cc5)CC4)CC3)cn2cc1C(=O)Nc1cnn2cccnc12 |
160,614,220 | Cc1cccc(-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc(-c3cccc(C(F)(F)F)c3)c2-n2c3ccc(C)cc3c3cc(C)ccc32)c1.Cc1cccc(-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc(-c3cccc(C(F)(F)F)c3)c2-n2c3ccccc3c3cc(C)ccc32)c1.FC(F)(F)c1ccccc1-c1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(-c2ccccc2C(F)(F)F)c1-n1c2ccccc2c2cc3c4ccccc4n(-c4ccccc4)c3cc21 |
92,168 | CC(CO)C(C)C(C)CO |
117,728,703 | CCn1nc(C(C)(C)C)cc1N(OC=O)C(=O)N[C@H]1CC[C@@H](Oc2ccc3nnc(N4CCC(CN(C)C)CC4)n3c2)c2ccccc21 |
134,210,893 | CC(=O)N[C@H](C)CN1CCC[C@H](C2CN(C(=O)OC(C)(C)C)C2)C1 |
46,202,040 | N#Cc1ccc(C2(CC3CCCC3)c3ccccc3-c3nccn32)cc1 |
124,432,746 | CCCN1CC[C@@H](CNc2cnc3ccccc3n2)C1 |
144,633,417 | C=O.CC.CCCCNC(=O)OC(C)(C)C.CNC.COc1ccc2cc1-c1cc(ccc1OC)C(N(C)C(=O)CNC(=O)c1ccc(-c3ccc(Cl)cc3)cc1)C(=O)NCC(=O)NC(C)C2.O=CNCC(=O)N1CCCC1 |
164,905,098 | COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)[nH]c(C)c(C5=CCCCC5)c4=O)cc3F)c2nc1OC |
154,132,221 | CCOCC[SiH2]C=Cc1ccccc1 |
125,576,207 | C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(F)cc1 |
2,696,357 | CCc1ccc(-n2c(SCC(=O)N[C@H](C)CC)nnc2-c2ccncc2)cc1 |
141,882,590 | N#Cc1ccc(Cn2cncc2CSCCNC(=O)c2ccccc2)cc1 |
153,950,919 | CCCCC=C[Si](Cl)(OCCCC)OCCCC |
170,390,522 | C=CC(=O)N1CC(n2nc(C#Cc3ccc4c(cnn4CC)c3)c3c(N)nccc32)C[C@@H]1CCOC |
170,434,841 | COc1ccc(CNc2nc(-c3cnc4cc(OC)c(S(=O)(=O)C(C)(C)C)cn34)ccc2OC(F)(F)F)c(OC)c1 |
168,862,443 | N#Cc1cc(NC(=O)N2C3CCC2c2ccnc(F)c2C3)ccc1Cl |
158,346,989 | CCCCOOC(=O)CC(CCC(=O)O)C(=O)c1cccc(OC)c1 |
145,502,967 | C=C.C=C(C)C.C=CC.C=CNC(=C)/C(CCC)=C(\C)CC.CC(c1ccccc1)C1(C)C=CC=CC1.CF |
59,622,489 | C=CC(=O)OCCNC(=O)OC(C)(C)C1CCC(C)(CC[Si]2(C)O[Si](C)(C)O[Si](C)(CCC3(C)CCC(C(C)(C)OC(=O)NCCOC(=O)C=C)O3)O[Si](C)(CCC3(C)CCC(C(C)(C)OC(=O)NCCOC(=O)C=C)O3)O2)O1 |
156,554,335 | c1ccc(-c2ccc(N(c3ccc(-c4cccc5c4oc4ccccc45)cc3)c3ccc(-n4cccn4)cc3)cc2)cc1 |
89,306,864 | CSc1ccc(S(=O)(=O)N(C)OC(=O)C(F)(F)F)cc1Nc1cc(Nc2ccc3c(C)cc(=O)[nH]c3c2)ncn1 |
129,150,967 | CC(C)c1cnccc1-c1cccc(Br)c1 |
125,476,604 | C=CC[C@H](/C=C/C(=O)OC)OC(C)=O |
44,545,229 | O=C(O[C@H]1C[N+]2(Cc3ccc(F)cc3)CCC1CC2)C(O)(c1cccs1)c1cccs1 |
134,139,036 | Cc1cc(=O)oc2cc(NC(=O)CCc3ccc(NC(=O)Cc4ccccc4)cc3)ccc12 |
56,614,485 | Cn1c(=O)c2ccccc2n2cnc(-c3c(C4(C)CC4)nnn3C#N)c12 |
130,322,466 | CC(=O)c1cn(CC(=O)N2CCC[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCc3ccc(C(=O)O)cc3)ccc12 |
69,126,989 | O=C(c1ccccc1)c1ccccc1NC(Cc1ccc(OCCN(CC2CC2)C(=O)c2cccnc2)cc1)C(=O)O |
56,849,016 | COCOC[C@H]1NCCC(c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)=C1C(=O)N(Cc1cc(CNCC(F)F)ccc1Cl)C1CC1 |
124,706,952 | Cc1nc2c(o1)-c1ccccc1CC[C@@H]2N |
130,236,536 | O=C(NC1(CS(=O)(=O)CC(F)(F)F)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F |
87,861,926 | CCCCCNc1sc(N)nc1CCCCC |
160,973,261 | Nc1c(Br)c(C2=CCN(C(=O)c3cccs3)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(Br)c(C2=CCN(CC(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(Cl)c(C2=CCN(C(=O)c3cccs3)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(Cl)c(N2CCN(C(=O)c3cccs3)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1cc(C2=CCN(C(=O)c3cccs3)CC2)nc2c(-c3cnc4ccccc4c3)cnn12 |
130,465,591 | C=Cc1nc(-c2ccc(-c3ccc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccncc5)n4)cc3)cc2)n(-c2ccccc2)c1C=C |
53,826,597 | C=C(C)C(=O)OCCOCCOC(=O)c1ccccc1I |
21,743,957 | CCCCCCCCCCC(CCC)(CCCCCCCCCC)OP(=O)(OC(CCC)(CCCCCCCCCC)CCCCCCCCCC)OC(CCC)(CCCCCCCCCC)CCCCCCCCCC |
91,938,718 | CCCCNC(=O)N(C)Cc1ccc(Br)o1 |
94,028,685 | C[C@@H]1CN(CCNC(=O)NCCc2ccc3c(c2)OCO3)C[C@H](C)O1 |
146,587,582 | COC1(C)C=C(OC(C)C)C2(C)C3=NC(c4ccc(Cl)cc4)C(c4cccc(F)c4)N3C(=O)N3CC(=O)NC1=C32 |
89,393,766 | CC1=CC=C(c2ccoc2)C(=O)C1=O |
143,070,973 | C/C=C\COCC.CC.CN.CNc1ccccc1N(CNC/C=C/C(C)OCCC/N=C/N)[C@H]1CCC(C)O1 |
141,682,928 | CC1(C)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)c4ccccc34)cc21 |
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