CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
167,501,853 | Cc1cn2cc(NC(=O)c3ccc(N4C[C@@H]5CC[C@@H]6CC4N65)c4cc(C)oc34)cc(F)c2n1 |
100,793,021 | CCCc1ccc(C(=O)NN)n1CC |
155,014,828 | O=C(Nc1ccsc1Br)c1csc2ncc(N3CC4CCC3CN4)nc12 |
130,474,526 | COC(=O)C(C)(C)CCN1CCN(C)CC1 |
57,725,589 | C[C@H](Nc1nc2ccc(Oc3ccnc(C(=O)NN(C)C)c3)cc2s1)C1CCCCC1 |
125,119,019 | Cc1nn(-c2ccc(C(=O)N[C@H]3CCCNC3=O)cc2)c(C)c1CCC(=O)O |
10,414,037 | CCC(CC)(c1ccc(OCC(C)(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)N(C)C(C)C(=O)O)c(C)c1 |
157,652,791 | CCC.CCCC[Sn](CCCC)CCCC |
117,792,109 | CC(F)(F)C1=Cc2c([C@@H]3N=C(Sc4ccccc4Cl)N=CC3C#N)c[nH]c2NC1 |
156,539,024 | CC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](OCCO)[C@@H](F)C4)n3)cc12 |
118,225,254 | C[C@H]1CC[C@H](c2ccccc2)S(O)(O)N1Cc1ccc(C2(C#N)CCC(n3cnnc3)CC2)cc1F |
126,515,375 | C/C=C1\CSC(C)C1 |
118,174,777 | O=C(O)CCC1Oc2ccccc2[N+]1=O |
156,241,669 | CC1(C)c2cc3c(cc2-c2ccc4c5ccccc5c5ccccc5c4c21)c1ccc(N(c2cccc(-c4ccc(-c5ccccc5)cc4)c2)c2ccc4c(c2)c2ccccc2n4-c2ccccc2)cc1n3-c1nc(-c2ccccc2)nc(-c2ccccc2)n1 |
69,709,749 | NN1CCN(C(=O)O)C(c2cncnc2)(c2nn(Cc3ccccc3F)c3ncccc23)C1 |
6,119,911 | Cc1ccc(NC(=O)CCC(=O)N/N=C\c2cccc(OCc3ccccc3)c2)c(C)c1 |
160,813,930 | C=CCCC1CC=C(COc2ccc3c(c2F)C(F)(F)c2c-3ccc(OCC)c2F)OC1.C=CCCc1cc2c(c(F)c1F)-c1c(cc(CCC3=CCC(CCCCC)CO3)c(F)c1F)CC2.CCCC1CC=C(c2ccc3c(c2F)C(F)(F)c2c-3ccc(C)c2F)OC1.CCCCCC1CC=C(CCc2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(OCC)c2F)OC1.CCCCCC1CC=C(c2cc3c(c(F)c2F)-c2c(cc(CCC)c(F)c2F)C3)OC1.CCCCCC1CC=C(c2cc3c(c(F)c2F)-c2c(cc(CCC)c(F)c... |
136,815,798 | COc1ccc(-n2c(SCC(=O)N/N=C\c3cc(Br)ccc3O)nnc2-c2ccc(C)cc2)cc1 |
57,594,945 | CC(C)(C)OC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)NCCNC(=O)OCc2ccccc2)c1 |
85,989,122 | CCCCc1ccc(-c2ccc(C(=O)Cl)cc2)cc1 |
168,754,693 | Cc1cc(-n2c(C3CCOCC3)c(C3CCC(F)(C(=O)O)CC3)c3nc4[nH]ncc4cc32)ccc1F |
142,375,426 | C[N+](C)(C)CCCNc1ccc(/N=C2/C=C(Nc3ccc(N(CCC[N+](C)(C)C)CCC[N+](C)(C)C)cc3)C(=O)C=C2N)cc1 |
124,434,029 | COC(=O)[C@@H](Cl)c1ccc(OC)c(OC)c1 |
143,548,081 | COc1cc(F)c(C(Nc2ccc(-c3noc(C)n3)cc2)C2=NC(O)N(c3ccccc3C(=O)O)N2)cc1OC |
91,841,677 | COc1cccc(SCC(=O)N2CCN(Cc3cccc(C)c3)C(=O)C2)c1 |
57,562,317 | CC(CO)(CO)COC(=O)CCCCC(=O)O |
95,226,695 | Cc1cccc(-c2cn[nH]c2C2CCN(C(=O)[C@@H](C)Cn3cncn3)CC2)c1 |
58,186,889 | C[C@@H]1CCCN1CCCOc1ccc(-n2cc(CC(=O)Cc3ccc(O)cc3)cn2)cc1 |
52,315,437 | CC(C)OCc1ccc(CNC(=O)Cn2cnnn2)cc1 |
94,809,613 | CC[C@@H](c1ccccc1)[C@H]1CCCN1C(=O)CCc1cnn(C)c1 |
90,011,374 | CC/C=C/CCC1CC(=O)C=C(C)C1 |
56,661,483 | Cc1ccc(/C(N)=N/O)c(Oc2ccccc2C(C)(C)C)n1 |
14,304,481 | O=C(Nc1ccc(F)nc1)C1CC1 |
166,980,123 | C#CCCOC1C(OC)C(COC)OC1n1cnc2c(=O)[nH]c(N)nc21 |
143,327,499 | C=C/C=C\C(=C/C)C(F)(F)F.CCOC(=O)C(C)NP(OCC1CC(C)[C@H](n2ccc3c(N(NSC)C4CC4)nc(N)nc32)O1)Oc1ccc(Cl)cc1 |
167,490,912 | CC(=O)OC1O[C@H](CCP(=O)(OC(C)C)OC(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O |
147,215,835 | C=C1O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C |
95,983,973 | COc1ccc(CCNC(=O)N[C@@H]2CCC[C@H](O)C2)cc1 |
142,642,746 | COc1cc(CN2CCC(CCO)(c3ccccc3)C2)cc(OC)c1OC |
66,699,832 | CC(C)n1c(=O)[nH]c2ncc(-c3cccc4ncccc34)nc21 |
54,739,370 | CCn1c(C)cc(O)c([C@H](c2cccc(Cl)c2)N2CCN(c3ccccn3)CC2)c1=O |
166,783,431 | CC(C)c1nc(-c2ccc(C(=O)O)cc2F)c2cc3[nH]ncc3cc2c1-c1ccc(F)cc1 |
25,034,349 | COC(=O)Cc1cncc(-c2ccc3cc(OC)ccc3c2)c1 |
159,733,356 | CC1(F)CC(CN2CCn3nc(OCc4ccccc4)cc3C2=O)C1.CC1(F)CC1CN1CCn2nc(OCc3ccccc3)cc2C1=O.Cc1cc(CN2CCn3nc(OCc4ccccc4)cc3C2=O)ccc1F.Cc1ccc(F)cc1CN1CCn2nc(OCc3ccccc3)cc2C1=O.Cc1cccc(CN2CCn3nc(OCc4ccccc4)cc3C2=O)c1F.Cc1cccc(F)c1CN1CCn2nc(OCc3ccccc3)cc2C1=O.O=C1c2cc(OCc3ccccc3)nn2CCCN1Cc1ccccc1.O=C1c2cc(OCc3ccccc3)nn2CCN1Cc1ccccc1F |
60,862,965 | CCOC(=O)Cc1csc(NS(=O)(=O)C(C)C)n1 |
21,286,867 | CC(C)C(C)(C#N)NC(=O)c1nc2ccccc2cc1C(=O)O |
19,581,617 | Cn1[nH]c(-c2ccccc2)c(C(c2cc(Br)c(OCC#N)c(Br)c2)c2c(-c3ccccc3)[nH]n(C)c2=O)c1=O |
58,935,036 | O=Cc1c(O)c(Cl)cc(Cl)c1F |
16,125,416 | CS/C(C)=N/OC(=O)N(C)SN(C(=O)NC(=O)c1c(F)cccc1F)c1ccc(Br)cc1 |
88,382,197 | [H]/N=C(\CO)Cc1cc(OC(C)C)cc[n+]1[O-] |
141,165,051 | CCOc1cc(CN2CCCCC2)cc(OCC)c1F |
126,610,314 | C=CCCc1ccc(-c2ccc(OCc3ccc(CC/C=C/C)cc3)cc2)cc1 |
161,198,339 | CN1CCC(Nc2ccc(Nc3ncc4cc(-c5nc(-c6nnnn6C)cn5C)c(=O)n(CC(F)(F)F)c4n3)cc2)C1.Cc1c(-c2cc3cnc(Nc4ccc(C5CN(C)CCO5)cc4)nc3n(C3=NC=CC3)c2=O)ncn1C1=CCC=C1.Cc1cc(-c2ccsc2)cnc1-c1cc2cnc(Nc3ccc(OC4CCNCC4)cc3)nc2n(CC2CCOCC2)c1=O.Cc1cc(-c2nccs2)ccc1-c1cc2cnc(Nc3ccc(OC4CCCNC4)cc3)nc2n(CC2CC=CS2)c1=O.Cn1cnc(-c2ncc(-c3cc4cnc(Nc5ccc(NC6... |
88,628,987 | CONC(=O)C1C(NC(=O)/C(=N\OC(C)(C)C(=O)OCc2ccc([N+](=O)[O-])cc2)c2csc(N)n2)C(=O)N1S(=O)(=O)O |
45,909,577 | O=C(c1cnn2c(-c3ccccc3)ccnc12)N1CCN(C(=O)N2CCCCC2)CC1 |
126,746,290 | CSC(=S)O[C@@H](CC[C@@H]1COC(C)(C)O1)c1cc(F)ccc1O |
145,178,444 | CCCN(C(=O)c1cc(CC(C)C)n2nc(-c3ccc(N(CC)CC)cc3F)cc2n1)[C@H](C)CC |
143,343,977 | C=S1(=O)CC(O)C2C=CC(C(C)=O)=CC21.CC |
69,039,699 | O=c1n(C2=CCNCC2)c2ccccc2n1S(=O)(=O)c1cccc2nsnc12 |
19,905,322 | CCC(C)NC1CC(C(=S)S)=CC2=C1CCN2 |
155,474,218 | c1ccc(-c2nc(-c3ccc4c(ccc5oc6ccccc6c54)c3)nc(-c3ccc4ccc5ccccc5c4c3)n2)cc1 |
71,559,532 | COCC(=O)O[C@H]1C[C@H]2[C@]3(C)C(=O)C[C@]4(C)[C@@H]([C@@](C)(O)C(=O)CCC(C)(C)OC(C)=O)[C@H](OC(=O)COC)C[C@@]4(C)[C@@H]3C[C@H]3O[C@]32C(C)(C)[C@@H]1OC(=O)COC |
67,461,868 | CCCC[C@]1(CC)CS(=O)(=O)c2cc(CBr)c(OC)cc2[C@@H](c2ccccc2)N1 |
110,093,386 | Cc1ccc(S(=O)(=O)N2CCC(c3ccc(Cc4ccccc4)cn3)CC2)cc1F |
157,996,038 | Cc1ccc2c(c1)N(C(NC(N)=O)C(N)=O)C(=O)CCC2C1CCCCC1 |
140,702,107 | CSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N3C(CC#N)CCC3C(=O)O)c2)cc1 |
69,419,867 | O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(N3Cc4cc(Cl)c(Cl)cc4N=C3c3ccccc3)cc2)CC1 |
146,618,359 | COCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCOC)NC(=O)CCCCCCCCCCC(=O)NCCCCCCNC(=O)/C=C/c1cn([C@H]2C[C@H](C)[C@@H](CC(C)(C)C)O2)c(=O)[nH]c1=O |
92,987,233 | Cc1cccc(CNC(=O)c2cc3sccc3n2[C@@H](C)c2ccccc2)c1 |
134,800,736 | Cc1nn(-c2ccccc2)c2c1C(C(C)C)N(C1CCN(C(=O)NC3CCCC3)CC1)C2=O |
72,195,460 | O=C(CCCCCc1ccn(Cc2ccc(-c3ccccc3)cc2)n1)NO |
141,208,735 | CCCCC(CC(C)C)OC(=O)c1ccccc1C(=O)O |
125,760,970 | CC(C)(C)c1cc(CCC(=O)N/N=C\c2ccc(OCC(N)=O)cc2)cc(C(C)(C)C)c1O |
140,710,711 | c1ccc2c(c1)cc1c3c(cccc32)-c2ccc(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)cc2-1 |
3,109,759 | COc1ccc(C(=O)C=Cc2ccc(Cl)cc2Cl)cc1OC |
66,591,367 | COc1cc(O)cc(O)c1[N+](=O)[O-] |
49,762,276 | O=C(c1cccnc1)c1cccc(Cl)c1Cl |
163,550,736 | CCCC(=O)NCCOCCOCCn1nnc2c1CCC1C(CC2)C1COC(=O)N1CCC(C(=O)NCCN2CCOCC2)(N(CCCC(=O)OC)C(=O)c2ccc(C)cc2)CC1 |
100,054,202 | O=C(N[C@@H](Cn1cccn1)c1ccccc1)c1scc2c1OCCO2 |
88,892,833 | Fc1cc(F)c(F)c(OCI)c1F |
160,901,386 | C.C.C.C.CCC(C)(C)C(=O)OCC(CO)C(=O)NC(C)=O.CCC(C)(C)C(=O)ONC(N)=O.CCC(C)(C)OC(=O)CC(CO)C(=O)NC(C)=O.CCC(C)(C)OC(=O)CC(O)CC(=O)NC(C)=O.CCC(C)(C)OC(=O)NC(N)=O.CCC(C)(C)OCC(CO)C(=O)NC(C)=O.CCC(C)(C)OCC(O)CC(=O)NC(C)=O.CCC(C)C(=O)OCC(CO)C(=O)NC(C)=O.CCC(C)C(=O)ONC(N)=O.CCC(C)OC(=O)CC(CO)C(=O)NC(C)=O.CCC(C)OC(=O)NC(N)=O.CCC(... |
13,151,103 | CSc1c(N)nc(N2CCN(C)CC2)nc1Cl |
3,746,548 | Cc1cc(Cl)ccc1OC(C)C(=O)NN |
68,089,181 | CCN(Cc1ccc(OCCN(C)CCCOC)c(F)c1)C1C=C(OC)C=CC1[C@@H]1CCc2cc(O)ccc2C1 |
94,675,434 | C[C@@H](N(C)C(=O)c1ccc(C(=O)O)cn1)C(C)(C)C |
96,367,505 | COC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C |
92,351,421 | O=C(c1ccc(C[S@@+]([O-])Cc2ccccc2Cl)o1)N1CCN(c2ccccc2)CC1 |
169,662,330 | NSOc1ccc(Cl)c(S(=O)(=O)C(F)(F)F)c1 |
7,411,923 | O=C(O)c1ccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)cc1 |
156,983,511 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CC/C=C\C/C=C\C[C@@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\CC |
57,682,633 | O[C@@]12CCC3(OCCO3)[C@@H]3Oc4c(OCc5ccccc5)ccc5c4[C@@]31CCN(CC1CC1)C2C5 |
66,915,700 | CC1(C)CN(C(=O)c2cccnc2)c2cc(N3C(=O)N(Cc4ccncc4)C(C)(C)C3=O)ccc21 |
87,085,748 | O=Cc1c[nH]c(CN2C[C@H]3C[C@H]3C2)c1 |
144,571,019 | CC.CCc1c(OC2CNC(C=O)C2)c(C)nc2ccc(OC)cc12.COC |
44,386,637 | O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCNC2=S)cc1 |
139,331,765 | [H]/N=C/c1cn(C2CCN(C3CCC(C(C)C)CC3)CC2)c2ccc(F)cc12 |
135,594,989 | COc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCC3)cc1Cl |
67,957,046 | Cc1[nH]c2c(-c3cc(C(F)F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@H]1CC[C@@H](NC(=O)CO)[C@H](F)C1 |
159,289,390 | COc1cccc(-c2cnc(C)c(C(C)(C)C)n2)c1.Cc1nc(-c2cnc(C)c(C(C)(C)C)n2)cs1.Cc1ncc(-c2ccc(OC(C)C)cc2)nc1C(C)(C)C.Cc1ncc(-c2cccc(O)c2)nc1C(C)(C)C.Cc1ncc(-c2cn[nH]c2)nc1C(C)(C)C.Cc1ncc(-c2cnn(C)c2)nc1C(C)(C)C.Cc1ncc(-c2cscn2)nc1C(C)(C)C.O=S=O.[C-]#[N+]c1cnc(C)c(C(C)(C)C)n1 |
22,665,513 | Cc1cccc(Nc2nc(NC3CCCCC3N)cnc2C(N)=O)c1 |
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