CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
69,700,028 | Cc1cc(NC(=O)NCCN2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)c2ccccc2n1 |
58,065,977 | CN(C)c1ccc(Cc2cnc3[nH]ccc3c2)cc1 |
134,793,645 | C[S+](=O)([O-])N1CCC2(CC1)C(=O)NN=C2c1cccnc1 |
59,828,971 | CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccc(C)nc4)cc23)CC1 |
132,068,670 | Cc1cc(N[C@@H](C)C(F)(F)F)ncc1-c1sc(C(=O)N[C@H](C)CO)nc1C(=O)N1CC(F)(F)C[C@@H]1C |
71,192,401 | CCCCc1cccc(B2OC(C)(C)C(C)(C)O2)c1C |
68,107,591 | CN(C)c1ccc([Si](C)(Cl)c2ccccc2)cc1 |
160,482,390 | C.C=CCBr.C=CCOc1ccc(C=O)cc1Br.O=Cc1ccc(O)c(Br)c1 |
135,498,494 | Cc1cc(C)c2nc(SCc3nc4cc(C(=O)O)ccc4c(=O)[nH]3)cc(C)c2c1 |
153,516,855 | COc1ccc(CN2Cc3cc(N(Cc4ccc(C5CCCCC5)cc4)C(=O)[C@@H](C)S(=O)(=O)Nc4c(F)c(F)c(CF)c(F)c4F)ccc3C2=O)cc1 |
46,771,868 | CC(C)Oc1ccc(CNC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)cc1 |
159,000,185 | C.C#N.C=C=N[Si](C)(C)C.CC(=O)c1cc(F)c(F)cc1C.COC(=O)Cc1cc(F)c(F)cc1C(=O)OC.COC(=O)c1cc(F)c(F)cc1C.COC(=O)c1cc(F)c(F)cc1CBr.COC(=O)c1cc(F)c(F)cc1CC#N.Cc1cc(F)c(F)cc1C(=O)O.Cc1ccc(F)c(F)c1.Fc1cc(CBr)c(CCBr)cc1F.N#C/C=C1/c2cc(Br)ccc2CC12CCc1cc(F)c(F)cc1C2.O=C1CCc2ccc(Br)cc21.O=C1c2cc(Br)ccc2CC12CCc1cc(F)c(F)cc1C2.OCCc1cc(... |
118,286,652 | C[C@@H](NC(=O)[C@@H]1C[C@H]1c1c(F)cc(F)cc1F)c1ccc(OCCC2CC2)cn1 |
125,883,138 | CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc(Br)c1Cc1ccccc1Cl |
57,825,074 | COc1cncc(-c2cccc(C3(c4ccc(OC)c(C)c4)COC(N)=N3)c2F)c1 |
46,740,891 | Cc1cc(C)nc(NC(c2ccccn2)c2cc(C)sc2NC(=O)c2ccco2)n1 |
68,321,815 | CCOc1cccc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1 |
95,308,711 | Cc1ccc(N2CCCN(C(=O)[C@@H](C)c3cc(C)oc3C)CC2)nn1 |
67,848,563 | CCCc1ccc(C#Cc2ccc(F)cc2F)cc1 |
3,139,796 | CC(=O)Nc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)cc1 |
159,731,621 | CC(C)C1C=Cc2cc(C3=CC(Cc4ccccc4)=CC3)ccc21 |
125,744,476 | O=C(COC(=O)[C@@H]1CCCN1C(=O)Oc1ccccc1)c1ccc(Br)cc1 |
88,391,726 | O=S(=O)(O)CCCc1cccc2oc(C=CC=C3Nc4ccccc4O3)[n+](CCCS(=O)(=O)O)c12 |
141,536,945 | Fc1cccc(C=C(Cl)C(F)(F)F)c1 |
142,752,794 | CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N1C(=O)CCC(N2C(=O)c3ccc(N4CCN(CCC5CCN(c6ccc(C(N)=O)cn6)CC5)CC4)cc3C2=O)C1=O |
25,106,223 | Cc1nn(-c2ccccc2)c(C)c1CC(=O)NCc1cc(F)ccc1F |
135,348,411 | c1n[nH]c2c1CON2 |
70,167,703 | CC(C)NC1CCC(c2ccc(CN(C)C)cc2)CC1 |
122,497,566 | CC(=O)N[C@@H](C)COC1CC(COc2nccc(N3C=C=C=C3)c2Cl)C1 |
156,961,314 | CCCCCCCCCCCCCC(C)CCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C |
51,706,881 | CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)c(Cl)c1 |
45,200,741 | COc1ccc(C(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)o1 |
170,349,705 | Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](NC(=O)CCCCN=[N+]=[N-])CN2C(=O)C(N)C(C)(C)C)cc1 |
164,172,503 | C=CC(=O)NCCCOCC(COCCCNC(=O)C=C)(COCCCNC(=O)C=C)NC(=O)C(C)C |
10,702,715 | CC[C@H]1C=Cc2ccccc2[C@@H]1C=O |
3,569,954 | O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)N1CCc2ccccc21 |
51,894,535 | O=C(Cn1c(=O)oc2ccccc21)N1CCN(C(=O)[C@@H]2C[C@@H]2c2cccs2)CC1 |
155,257,614 | C=C(CC)C(C)C(CC)SS |
71,430,251 | CCCCCCCCCCCCCC#CCCC(=O)OCC(=O)c1ccccc1 |
7,858,711 | CCOc1ccc(N2C[C@H](C(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)CC2=O)cc1 |
160,511,295 | C.CC(C)(C)C(=NC(=O)OCC1CCCCC1)c1ccccc1 |
57,586,547 | Cc1cscc1-c1cc(OCCCCCCc2cccc(OCCCC(=O)O)c2CCC(=O)O)cc(-c2cscc2C)c1 |
57,707,265 | COc1ccc(F)c(-c2ccc(COc3cccc([C@H](CC(=O)O)C4CC4)c3F)cc2[C@H](F)C(C)(C)C)c1 |
100,110,896 | CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 |
8,630,729 | CCOc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1 |
49,854,661 | COc1ccc(Nc2nc(Nc3cc(OC)ccc3OC)ncc2Cl)c(NS(C)(=O)=O)c1 |
95,810,059 | COc1ccccc1Cc1cccc(C2CCN(C(=O)CN3CCOCC3)CC2)n1 |
47,004,089 | Fc1ccc(OCc2nnc(SCCCc3ccccc3)o2)cc1 |
98,000,900 | Cc1ccc(NC(=O)[C@@H](C)c2cccc(C(=O)c3ccccc3)c2)c(F)c1 |
166,905,980 | C=C/C(=C\C)CNCC(C)(F)C(C)c1ccc(C=C)c(CCC)c1 |
140,479,455 | CCCCCCCCOC1CCC(C(=O)OC2CCC3CC(OC(=O)C4CCC(CCCCCCCC)CC4)CCC3C2)CC1 |
89,617,434 | CCCOC(=O)[C@H](Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)O |
168,859,219 | COc1c(Nc2cc(Nc3cc(C)nc(C)n3)ncn2)cccc1-c1ccnnc1 |
125,486,371 | C#CC[C@@](C)(O[Si](CC)(CC)CC)/C(C)=C/C(=O)OCC |
167,508,710 | CCN(CC)Cc1cccc(Nc2ccnc3cc(C)ccc23)c1 |
160,678,208 | C#CC1CC1.CCOC(=O)c1ccc(C#CC2CC2)cn1 |
139,924,222 | CCCCCCc1ccc(S(F)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.CCCCCCc1ccc(S(F)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.CCCCCCc1ccc(S(F)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.CCCCCCc1ccc(S(F)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.CCCCCCc1ccc(S(OB(OS(c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(CCCCCC)cc2)OS(c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(CCCCCC)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1 |
170,534,504 | c1ccc(-n2c3ccccc3c3cccc(-c4nc(-c5ccc6oc7ccccc7c6c5)nc(-c5cccc6c5sc5ccccc56)n4)c32)cc1 |
8,327,439 | C[C@@H](C(=O)Nc1ccccc1)N1CCN(c2ccccc2)CC1 |
95,285,748 | CCN(C[C@H](C)C#N)C(=O)c1cc(C2CC2)nc2ccccc12 |
19,258,268 | CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 |
143,697,871 | Cc1noc(C2CCCCCCCCC2)n1 |
142,534,148 | CCCCc1nc(C2CC2)c(CC(=S)N2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 |
143,776,149 | C=C/C=C\c1c(C)[nH]c(=O)n1C1CCN(C(=O)CNC(=O)c2cccc3nccnc23)CC1 |
159,059,688 | CC(c1cc(CO)c(O)c(CO)c1)(c1cc(CO)c(O)c(CO)c1)c1cc(CO)c(O)c(CO)c1.CCc1cc(C(C)(C)c2cc(COC)c(O)c(COC)c2)cc(CC)c1O.CCc1cc(C(C)(c2cc(COC)c(O)c(COC)c2)c2cc(COC)c(O)c(COC)c2)cc(CC)c1O.OCc1cc(C(c2cc(CO)c(O)c(CO)c2)c2cc(CO)c(O)c(CO)c2)cc(CO)c1O |
53,551,620 | CC(=O)Nc1cc(F)c(S(=O)(=O)NC2CCCC2)cc1Cl |
154,964,074 | O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)C1=CN2C=CNC2C=C1 |
26,274,498 | Cc1cc(C(=O)N(C)[C@@H](Cc2ccccc2)C2CCN(Cc3ccc(F)cc3)CC2)n(C)n1 |
10,126,935 | Cc1cccc(-c2cc(C(F)(F)Cl)c(C#N)c(=O)n2Cc2ccc(C)cc2C)c1 |
5,160,650 | CC1CCN(C(=O)CSc2cc(=O)n(C)c3ccccc23)CC1 |
16,011,496 | CCOc1ccc(CNC(=O)C2CCN(C3=NS(=O)(=O)C(c4ccc(C)cc4)=C3CC)CC2)cc1 |
117,823,416 | C=CCOc1cc(C)nc(OC)c1C#N |
161,787,633 | C=C(C)N1CCN(C)CC1.C=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)NCCCNC)N1.C=S1(=O)CCN(C)CC1.CC.CC.CC.CC.CC(C)N1CCN(C)CC1.CCN1CCN(C)CC1.CN1CCCC1.CN1CCCCC1.CN1CCCCC1.CN1CCCCC1.CN1CCN(C)CC1.CN1CCN(N(C)C)CC1.CN1CCN(S(C)(=O)=O)CC1.CN1C[C@H]2C[C@@H]1CN2C.CNC1(C)CCC1.CNC1CCN(C)CC1.CNCCCNc1ccc([N+](=O)[O-])c2c1=NCN=2.CNCCN1CCCCC1.CNCc1ccc... |
75,456,581 | Cc1nc(NC(=O)CCC(=O)c2cc(C)sc2C)n(C)n1 |
27,279,387 | CCOc1cc(CNC[C@@H](O)c2ccccc2)cc(Br)c1OCc1ccccc1 |
169,853,130 | C=CCCC[C@@](C)(CCC)C[C@H](F)CC |
90,439,974 | CC(C)N[C@H](CC(=O)O)Cc1ccc(OC(C)C)cc1 |
153,848,850 | O=P(Cl)(Cl)OP(=O)(Cl)P(=O)(Cl)Cl |
141,442,634 | Cn1nc(OC(F)F)c2ccccc21 |
145,731,098 | O=C(/C=C/c1ccccc1)NCCCOc1ccc(SC(=O)NO)cc1 |
126,680,441 | COc1cc(Cl)c(Cl)cc1COc1cc(N)nc(NN)c1N |
162,365,362 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](c3nc(C)no3)C2)cc1 |
38,442,539 | Cc1noc(C)c1CC(=O)NC[C@@H]1CCN(c2ccccc2)C1 |
145,510,070 | CN(C1=Nc2ccccc2C(CC(=O)O)N1c1ccc(-c2ccccc2)cc1)N(Cc1ccccc1)Cc1ccccc1 |
57,316,906 | CC1[C@H](NC(=O)C(NC(=O)N2CCN(NC(=O)O)C(=O)C2=O)c2ccccc2)C(=O)N1S(=O)(=O)O |
97,141,789 | C[C@@H](c1ccon1)N(C)C(=O)c1cnc(COc2ccc(C(C)(C)C)cc2)[nH]c1=O |
147,634,067 | CC1(NC(=O)[C@@H]2CC[C@@H](Cc3ncc4c(Br)nn(-c5ccc6ncccc6c5)c4n3)C2)CCOC1 |
3,095,054 | O=C(Nc1ccc(S(=O)(=O)c2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 |
46,273,258 | CC(C)OCCCNC(=O)C1(C)Cn2c(cc3ccccc32)C(=O)N1Cc1ccc(OC(C)C)cc1 |
100,609,379 | C=CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)s1 |
146,513,337 | c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5c4oc4c(C6Nc7ccccc7O6)c(-c6ccccc6)ccc45)n3)cc2)cc1 |
139,888,065 | CCn1c(C=C[C@@H]2CCCN2C(=O)OC(C)(C)C)cc2ccc(C#N)cc21 |
167,162,129 | CC(CN1CCC(F)CC1)Oc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1 |
24,238,182 | CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COc2ccccc2C(F)(F)F)c1 |
58,456,270 | Nc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCC3)s2)c1 |
142,406,759 | CC(C)(C)OC(=O)NC1CCN(c2cc(N)cc(C3CC3)c2)CC1 |
156,777,338 | CC(=O)Nc1ncc(CN2C[C@@H](Oc3ccc(C)nc3)C[C@H]2C)s1 |
126,572,393 | Cc1ncc(C(O)C(=O)O)c(N2CCC(C)(C)CC2)c1Br |
68,021,240 | CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)OC)Cc1cc(F)c(F)cc1F |
57,642,023 | CNC(=O)OCC(COC(=O)NC)OCCCC(=O)NN |
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