CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
122,163,890 | NCCN=S1(=O)CCCC1 |
40,442,318 | COC(=O)C1=C(C(C)=O)[C@H](c2ccc(C)cc2)C(C#N)=C(N)O1 |
135,560,882 | COCC(=O)Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)C[C@@H](c1ccc(Cl)cc1)N2 |
97,137,720 | CCNc1ncc(C(=O)N2CC[C@](O)(CN3CCOCC3)C(C)(C)C2)cn1 |
17,093,097 | COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1cccc2ccccc12 |
154,599,461 | CC(C)(C)C(=O)/C=C(\O)C(F)(F)F.Cc1cc(C)c2c(C3CCC4(CCCCC4)CC3)cc(-c3cc(C(C)(C)C)c4ccccc4c3)nc2c1.[Ir] |
143,977,252 | CCOC(=O)[C@@H](CC)C1CCc2ccc(O)cc21 |
96,577,420 | COc1cccc(N2CCN(C(=O)C[C@@H](C)c3ccccc3)CC2=O)c1 |
138,603,625 | c1ccc(COc2cncc(-c3cc4c(-c5cc6c(-c7cccs7)ccnc6[nH]5)n[nH]c4cn3)c2)cc1 |
42,688,635 | COc1cc(OC)cc(C(=O)N2CCCN(C3=Nc4ccccc4Oc4ccc(OC)cc43)CC2)c1 |
153,364,275 | CC=O.CCCc1nnc(C)s1 |
163,776,691 | COc1cc(O)c(C(OC)C2=CC=CC(C)C2)cc1S(=O)(=O)O |
88,405,880 | CC(=O)N(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC(c1ccc(Cl)c(Cl)c1)N1CCC(N2CCCCC2)CC1 |
21,660,835 | CS(=O)(=O)c1ccc(C(=O)C(C=O)C2CC2)c(Cl)c1Cl |
59,656,777 | [Ir].c1ccc(-c2nc3ccccc3[nH]2)nc1 |
159,932,824 | C.C.CC(=O)[C@@H](N)CCC(=O)NCCC(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4[C@@]2(CCN3C)[C@H]1O5.C[C@H](OC(=O)CCNC(=O)[C@@H](N)Cc1ccccc1)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4[C@@]2(CCN3C)[C@H]1O5 |
53,538,361 | CN(CCNC(=O)C1CCN(C(=O)N2CCCC2)CC1)C1CC1 |
167,589,409 | C.C.C1CCOC1.CC1CCC(=O)CC1.CC1CCC(C)(O)CC1.CC1CCC(C)(O)CC1.CC1CCC2(CC1)OCCO2.CN(C)c1cc2[nH]ncc2cc1N.CN(C)c1cc2[nH]ncc2cc1[N+](=O)[O-].CNC.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1cccc(C(=O)O)[n+]1[O-].Cc1cccc(C(=O)O)[n+]1[O-].Cc1cccc(C(=O)O)n1.Fc1ccc2cn[nH]c2c1.O=NOO.O=[N+]([O-])c1cc2cn[nH]c2cc1F.OC1CCC2(CC1)OCCO2 |
134,507,903 | Cc1c(-c2ccc(Nc3cc(Cl)nc4c3nc(C(F)F)n4C3CCCCO3)c(N(C)S(C)(=O)=O)c2)cnn1C |
4,890,392 | CCOc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3cccc(C)c3)c(=O)n2C)cc1 |
125,098,229 | CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O |
155,025,557 | CCCNC(=O)OC1CCC(c2cc(NC(=O)Cc3ccc(OC)nc3)n[nH]2)C1 |
7,145,065 | Cc1nc(S[C@@H](C)C(=O)Nc2ccc(C#N)cc2)c2ccccc2n1 |
68,141,328 | O=C(CCCN1CCN(c2ccccc2)CC1)c1ccc(NC2CCCCCC2)cc1F |
2,762,773 | Nc1ccnc(C(=O)O)c1Cl |
13,791,312 | O=C1CC=C(Cc2ccccc2)O1 |
125,170,660 | Cc1nccn1CC[C@H]1CCCCN1C(=O)Nc1cccc2cccnc12 |
160,012,503 | CC(C)NCC(O)CSc1ccccc1-c1ccccc1 |
18,416,174 | C1=COc2cc3ncccc3cc2N1 |
156,940,508 | CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC |
136,891,664 | CC1(C)OC(=O)C[C@H]1C(=O)N1CCC[C@@H]([C@@H]2C[C@H](C(F)(F)F)n3ncnc3N2)C1 |
98,273,153 | CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N[C@@H](C)[C@@H]4C[C@@H]5CC[C@@H]4C5)cc3n2)s1 |
88,654,240 | CC(C)(CCCBr)C(=O)O.c1ccc(P(c2ccccc2)c2ccccc2)cc1 |
156,890,703 | CC(C)(C)Cn1c(O)c(C(=O)NC2CC2)c(=O)n2nc(-c3cn[nH]c3N)cc12 |
87,695,757 | C=CC[C@@H]1C(=O)C(C)(C)[C@@H](OC(=O)OCc2ccc(OC(=O)CCCCCCCCCCN3C(=O)C=CC3=O)c([N+](=O)[O-])c2)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)C[C@H]2O[C@@]2(C)CCC[C@H](C)[C@@H]1O |
142,369,217 | C=CC(=O)/N=C1\COC[C@@H]1CNC(=O)c1sc2nccc3c2c1NC(=O)N3c1cnc(Oc2ccccc2)cc1C |
89,077,740 | COc1c(C)c(O)c(O)c(O)c1C(C)(C)C |
132,113,420 | CC1(C)C(NC(=O)c2ccc(N3CCC(CCN4CCN(CC(=O)O)CC4)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1 |
142,644,887 | CCCCc1nc(C)c(CCC(=S)N2CCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
140,739,658 | CC(=O)CCC(=O)N[C@H]1Cc2cc(F)c(F)c(C(=O)O)c2OB1O |
59,971,227 | CC(C)(C)OC(=O)N[C@H](CC(=O)OCc1ccccc1)C(=O)NC(COC(=O)OCc1ccccc1)c1ccccc1 |
46,258,448 | O=C(Nc1ccc(OCc2cc(=O)n3ccsc3n2)cc1)c1cccc(F)c1 |
137,239,998 | O=c1[nH]c2ccccc2n1-c1cc(-c2ccnc3ccccc23)c(O)cc1O |
149,237,062 | CC(C)(O)C(=O)c1cccc(SCCOCCO)c1 |
141,011,607 | C=C1N=NNN1N |
162,501,981 | O=C(NCCC1C2CN(S(=O)(=O)C3CCOCC3)CC12)c1cc2cnccc2[nH]1 |
19,353,232 | Cc1c2c(c(-c3ccc4c(c3)OCO4)c3c4c(ccc13)OCO4)C(=O)NC2=O |
53,736,338 | COC1CCC(CSC(C)=O)(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2)CC1 |
94,855,730 | COc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(OC(C)=O)cc3)S2)cc1 |
140,023,561 | CCCCc1cc(CCCC)c(OCOC)c(P(c2ccccc2)c2cc(CCCC)cc(CCCC)c2OCOC)c1 |
97,256,111 | COC(=O)N[C@H](C(=O)N[C@@H](C)[C@H](OC)c1ccc(OC)cc1)C(C)C |
132,970,409 | COc1cc(F)c(F)cc1NC(=O)CO |
118,500,562 | COc1ccc(OC/C(N)=N/O)cc1OC |
159,401,563 | C.CCOC(=O)COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)nc1)CC2.O=C(O)COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)nc1)CC2.O=Cc1ccc(-c2ccc(C(F)(F)F)cc2)nc1.O=Cc1ccc(-c2ccc(C(F)(F)F)cc2)nc1.O=Cc1ccc(Br)nc1.OB(O)c1ccc(C(F)(F)F)cc1 |
145,403,011 | CCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc(-c3c(CO)n[nH]c3C)c2n1CCCNc1ccc(C)cc1 |
145,313,546 | Cc1ccc(-c2nc(N3c4ccccc4-c4c5c3cccc5cc3oc5ccccc5c43)nc3ccccc23)cc1 |
75,407,727 | CN(C)C(=O)c1cccc(CCNC(=O)/C=C/c2cccnc2)c1 |
51,483,370 | Cc1ccc2nc(CN3CC4(CCCC4)c4cc5c(cc4[C@H]3C)OCCO5)cc(=O)n2c1 |
156,197,534 | Cc1c(Br)cc(C(=O)O)c(=O)n1-c1ccc(F)cc1 |
170,306,406 | CC(CCc1ccnnc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
158,714,624 | CC(C)/C=C(/Cc1ccc(OCCn2ccnc2)cc1)C(=O)O.O=C=O |
40,917,896 | CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)c1C |
155,055,408 | CNc1nc(F)c(CN2CC(Oc3ncnc4occc34)CC2C)s1 |
68,761,549 | O=C(CN1CC2(CCNCC2)CC1=O)OC(F)(F)F |
2,351,077 | O=C(CSc1ccc2ccccc2c1Br)OCC(=O)N1c2ccccc2Sc2ccccc21 |
69,375,945 | N#Cc1ncc2cc(Cc3ccc(Cl)cc3)[nH]c2n1 |
139,607,787 | CCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc2)cc1 |
71,068,491 | COB(OC)OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1 |
164,121,036 | CC1(C)C[C@@H](C[C@@H](C#N)NC(=O)C2CC3(CCCCC3)CN2C(=O)c2cc3ccc(Cl)cc3[nH]2)C(=O)N1 |
211,631 | CCCCCCCCCC[N+]1(CC)CCCCC1 |
43,626,833 | Clc1cccc(Cl)c1OCCCCBr |
16,347,065 | CCNC(=O)CN(CC)C(=O)NCc1ccccc1OC(F)(F)F |
89,975,030 | CC1(C)C(C)(C)C12O[C@H]1CCCC[C@H]1O2 |
162,066,182 | O=C(OCC(COCC(COC(=O)c1cc(O)c(O)c(O)c1)(COC(=O)c1cc(O)c(O)c(O)c1)COC(=O)c1ccc(O)c(O)c1O)(COC(=O)c1cc(O)c(O)c(O)c1)COC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 |
11,159,413 | CC(=O)C12CC(C(C)=O)(C1)C2 |
45,596,098 | Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)n(C)c1=O |
169,211,347 | O=C(N1CCOCC1Cc1ccccc1)N1OC1c1ccccc1 |
22,517,916 | COc1ccc(-c2nnc3sc(NC(=O)COc4ccccc4C)nn23)cc1OC |
132,160,769 | CC(=O)NCCCCCC[C@@H](C)[C@@H](O)CC(N)=O |
71,327,719 | CCC(=O)c1cccc(CC(C(F)(F)F)C(F)(F)F)c1 |
125,543,092 | COc1cc(C(=O)Oc2ccc(Br)cc2/C=C2/C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc(OC)c1OC |
45,602,051 | NCc1cc(-c2ccccc2F)no1 |
61,090,008 | Cc1ccc(NC(=O)c2cc(N)ccc2N(C)C)cc1C |
97,035,851 | Cc1cc(C)c(-c2nc(NC(=O)C(C)C)sc2CC(=O)O)c(C)c1 |
21,047,008 | COc1ccc(CCNC(=O)c2ccc(Sc3c(C)cccc3C)o2)cc1OC |
149,151,893 | CC(C)CNC(=O)c1ccccc1C(N)=O |
100,360,939 | Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)ccc1NC(=O)C(C)C |
18,396,035 | CCOc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 |
97,271,478 | CCCc1[nH]ncc1C(=O)N1CCC[C@](C)(Cc2ccc3c(c2)OCO3)C1 |
139,698,125 | O=C(N[C@@H](COC1CCCCO1)C(=O)O)OCc1ccccc1 |
136,236,329 | CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(CC)c(NC(C)=O)c(=O)[nH]1 |
97,388,511 | CCc1ccc(CN2CC[C@H]3C[C@H](C(=O)Nc4cccnc4)O[C@@H]3C2)o1 |
12,766,144 | C=CCO/N=C(/C(=O)OCC)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 |
144,054,483 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3CC=C4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C |
139,291,517 | C1CCC2(COCO2)OC1 |
124,119,724 | CCO[P@](C)(=O)SCCC(C(C)C)N(C)C |
153,445,311 | COc1cc(C(F)(F)C(NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(=O)N2C[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C2)ccc1Br |
94,255,215 | Cc1ccc(OC(=O)[C@@H]2CCCN2)cc1 |
54,127,928 | COC(=O)C(=Cc1cc2ccccc2cn1)C(C)=O |
67,619,149 | CO[C@H]1O[C@H](CO)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](O)[C@H]1O |
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