CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
71,141,720 | Cc1cccc(CO[C@@H]2CCCC(OCc3nc(-c4ccc5c(c4)OCO5)oc3C)C2)c1C(=O)O |
156,253 | CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(O)(CC23)C14 |
130,975,571 | CSc1cc2ccc(O)c(CCl)c2s1 |
97,145,872 | Cc1nnc(CCNC(=O)[C@@H]2CC(=O)Nc3ccc(F)cc32)s1 |
18,674,519 | COC1OC=CO1 |
52,920,655 | CCN(CC)c1ccc2c(-c3nn[nH]n3)c(-c3nc4ccccc4s3)c(=O)oc2c1 |
145,273,561 | CC.CCOC(=O)Nc1cc(Cl)ccc1C(=O)CC(N)C(=O)OC |
86,205,019 | NC(=S)N=C(N)[Se] |
43,184,892 | Cc1ccc(C(N)c2ccccc2Cl)cc1 |
156,237,962 | CCCCCC(CC)COc1ccc(-c2c(=O)n3c4ccccc4c4c(-c5ccc(OCC(CC)CCCC)cc5)c(=O)n5c6ccccc6c2c5c43)cc1 |
146,335,024 | CCCc1ccc2nc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)sc2c1 |
161,439,472 | C.C#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(C)(C)OC(=O)N1CCc2cnn(C3CC3)c2C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCN(CC)CC.CCN(CC)CC.Cc1nc([C@@H]2CCOC2)c... |
161,813,078 | Cc1cc2nc(NC(=O)Cn3ncc4c3c(=O)n(C)c(=O)n4C)sc2cc1F.Cc1cc2oc(NC(=O)Cn3ncc4c3c(=O)n(C)c(=O)n4C)nc2cc1Cl.Cc1cc2sc(NC(=O)Cn3ncc4c3c(=O)n(C)c(=O)n4C)nc2cc1Cl.Cc1cc2sc(NC(=O)Cn3ncc4c3c(=O)n(C)c(=O)n4C)nc2cc1F.Cc1ccc2nc(NC(=O)Cn3ncc4c3c(=O)n(C)c(=O)n4C)oc2c1.Cc1ccc2nc(NC(=O)Cn3ncc4c3c(=O)n(C)c(=O)n4C)oc2c1 |
860,210 | COc1ccc(-c2nc(=S)c3ccc4ccccc4c3[nH]2)cc1 |
117,702,100 | CN(C)c1ccc(-c2nc3nccc(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)c3[nH]2)cc1 |
170,444,721 | Cn1cc(S(=O)(=O)N2CCC(Nc3ncc(C#N)c(SC4CCCC4)n3)CC2)cn1 |
97,143,616 | CCN1C[C@H](c2ccccc2)CC2(CCN(Cc3c(C)noc3C)CC2)C1 |
140,542,652 | O=C1N(CC2CCNCC2)NC2C3CCCCC3NC(C3CC3)N12 |
162,656,327 | Cc1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c2ncnc(N)c2c1 |
27,260,733 | CCS(=O)(=O)N1C[C@H](C(=O)Nc2cccnc2)Oc2ccccc21 |
125,950,696 | CCOC(=O)COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2)cc1OCC |
23,427,873 | C#C/C=C\C[C@H]1O[C@@H]([C@@H]2C[C@H](Br)[C@@H](CC)O2)C[C@@H]1Cl |
1,597,986 | C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 |
117,728,901 | CC(C)(/C=C(/C#N)C(=O)N1CC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21)N1CCOCC1 |
68,203,109 | Cn1cc(F)c2c(C3(O)C(N)=Nc4ccc(Cl)cc43)cccc21 |
170,067,392 | CCP(=O)(CC)ON |
154,680,700 | CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CCC(=O)NCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 |
90,042,444 | Cc1cc(-c2c3c(nc(-c4ccccc4)c2-c2nn[nH]n2)CCCCC3)ccn1 |
70,235,794 | CC(C)(C)OC(=O)N1Cc2c([nH]oc2=O)C1(C)C |
156,666,258 | O=C(OC1C2OC(=O)C3C2OC1C3C(=O)OCCS(=O)(=O)O)c1cc(Br)cc(Br)c1Br |
161,599,856 | COC12CCC3(CC1[C@](C)(O)CCc1cccs1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 |
163,901,045 | CC(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@@H]1OC(=O)[C@H]1P)C(C)C)C(C)C |
127,028,476 | O=C(CCCCCc1ccccc1)Nc1ccc(B(O)O)cc1 |
67,747,915 | CCCCC(CC)COC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OC4(C)CCCCC4)cc3)nc(Nc3ccc(C(=O)OC4(C)CCCCC4)cc3)n2)cc1 |
169,739,546 | CC(NC(=O)c1ccc(F)nc1)c1ccc2c(c1)CCN2 |
98,682,351 | CS(=O)(=O)N1CCCC[C@H]1C(=O)NC[C@H]1CN(Cc2ccccc2)CCO1 |
70,889,718 | Cc1cc2cnc(Nc3cccc(F)c3)nc2cc1OC(C)c1ccncc1 |
93,049,529 | Cc1cc(C)c2nc3c(cc2c1)CN(CCCO)/C(=N/C[C@@H]1CCCO1)S3 |
59,164,235 | COc1cc2ncc(C#N)c(Nc3cc(C)ccc3CC(=O)NCCNS(=O)(=O)c3ccccc3[N+](=O)[O-])c2cc1OCCCBr |
136,091,532 | C/N=P/C(=O)OCC1OC(n2ccc3c(=O)[nH]c(C)nc32)C[C@H]1OC |
71,352,679 | O=C(Cl)C=CSc1ccccc1 |
159,726,176 | c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5sc6c(-c7nc8ccccc8s7)cccc6c45)n3)cc2)cc1.c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc5sc6c(-c7nc8ccccc8s7)cccc6c45)n3)c2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5c(-c6nc7ccccc7s6)cccc5c34)n2)cc1 |
45,868,760 | O=C(COC(=O)c1ccccc1NC(=O)c1cccs1)Nc1ccc(OC(F)F)c(Cl)c1 |
163,715,617 | CCCN(SC)C(C)NSC |
6,955,440 | C[C@H]1NC(=O)N(C)[C@@H]2NC(=O)N(C)[C@H](c3cccc(O)c3)[C@@H]21 |
22,263,230 | CC(=O)Nc1c(B(O)O)cccc1[N+](=O)[O-] |
58,325,367 | COCC(COC)N(C)C1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2 |
140,237,225 | C=C(C)COCC(=C)C(=O)OCCCCCC |
24,753,737 | Cc1n(CCNC(=O)C(O)(c2ccccc2)C2CCCC2)cc[n+]1C |
1,205,254 | CCS(=O)(=O)c1c(S(=O)(=O)CC)c2cc(C(C)(C)C)ccn2c1C(=O)c1ccc(OC)cc1 |
163,587,886 | C/C(=N\C(C(=O)O)=C(/S)NC(=O)OC(C)(C)C)C(C)(C)C |
89,542,952 | O=C(/C=C/c1ccccc1)NC(COc1ccc(-c2noc(C(F)(F)F)n2)cc1)CS(=O)(=O)Cc1ccccc1 |
134,449,089 | Cc1cc2cc(C(=O)/C(C#N)=C/N(C)C)n(I)c2cc1NC(=O)OC(C)(C)C |
167,549,044 | CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.C[C@@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1.C[C@@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1.C[C@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1.C[C@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1.[H][H].[H][H].[H][H].[H... |
154,401,804 | CC(=O)C(C(C)=O)(C(=O)Br)[C@](O)(C(C)=O)[C@H](O)[C@H](O)CO |
160,748,249 | c1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5c6oc(-c7ccccc7)nc6ccc54)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6oc(-c7ccccc7)nc6ccc54)cc3)c2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5c6oc(-c7ccccc7)nc6ccc54)c3)n2)cc1 |
168,802,095 | CC(C)(C)c1ccc(N(c2ccc3c(c2)-c2ccccc2C3(C)C)c2ccc3ccccc3c2-c2cccc3c2C(C)(C)c2ccccc2-3)c(-c2ccccc2)c1 |
57,864,983 | CC(C)(c1ccccc1)c1ccc(-c2ccc(N(c3ccc(-c4ccc(C(C)(C)c5ccccc5)cc4)cc3)c3ccc(-c4ccc(C(C)(C)c5ccccc5)cc4)cc3)cc2)cc1 |
143,302,967 | CC.Cc1ccc(C(=O)NC2=NCC=CS2)cc1-c1nc(NCCN(C)C)nc2c1ccc(=O)n2-c1c(F)cccc1F |
140,642,185 | CC(C)C1(C(=O)N2CCc3nc(OC4CCN(C5CCC5)CC4)sc3C2)OC(=O)C(O)C(O)C(=O)O1 |
56,968,331 | Cc1noc(C)c1-c1n[nH]c2ccc(-c3n[nH]c([C@@H]4CCCN(Cc5c(F)cccc5F)C4)n3)cc12 |
117,627,976 | CC(CCN)CC(C)(C)CN.CC(CN)CC(C)CCN |
158,004,368 | c1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccc(-c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)c6ccccc56)cc4)c4ccc5c6ccccc6c6ccccc6c5c4)cc3)c3ccccc23)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccc(-c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)c6ccccc56)cc4)c4ccc5c6ccccc6c6ccccc6c5c4)cc3)cc2)cc1 |
87,590,705 | CON(C)C(=O)[C@@H]1C[C@@H](O)CN1C(=O)O |
118,150,598 | CCCCc1ccc(-c2ccc(-c3ccc(CCCO)cc3)c(CC)c2)cc1 |
97,830,836 | C[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)Nc1ccncc1F |
135,349,342 | N#Cc1ccc(N2CCC(S(=O)(=O)c3cccc(F)c3)CC2)c(N)c1 |
118,103,318 | CC(C)(N[S+]([O-])C(C)(C)C)c1ccc(Br)cn1 |
67,484,597 | CCOC(=O)c1ccc(CC(C)CSc2cc(C)c(-c3ccc(C(F)(F)F)cc3)c(C)c2)s1 |
29,005,317 | FC(F)C(F)(F)COc1cccc(Br)c1 |
90,344,235 | O=[N+]([O-])c1c(Cl)cc(Sc2ccc(OC(F)(F)F)cc2)cc1Cl |
66,930,693 | CCCOc1cccc(CN2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1 |
161,959,365 | C=CCc1c(C)nc(-c2ccc(/C=C/c3coc4ccccc34)s2)nc1Nc1ccc(CC(=O)O)cc1.C=CCc1c(CC)nc(-c2ccc(/C=C/c3coc4ccccc34)s2)nc1Nc1ccc(CC(=O)O)cc1.CCc1c(C)nc(-c2ccc(/C=C/c3coc4ccccc34)s2)nc1Nc1ccc(CC(=O)O)cc1.CCc1nc(-c2ccc(/C=C/c3coc4ccccc34)s2)nc(Nc2ccc(CC(=O)O)cc2)c1CC |
125,444,013 | Cc1nccn1CC[C@H]1CCCCN1C(=O)NCCCc1ccccc1F |
88,685,587 | CCCC(=O)OCC(COC(=O)CCC)c1cc(Oc2ccc(Cl)cc2Cl)c(OC(=O)CCCC(=O)Oc2cc(Cl)c(C(COC(=O)CCC)COC(=O)CCC)cc2Oc2ccc(Cl)cc2Cl)cc1Cl |
142,179,919 | CC.CCC(=O)CCN(C)CC |
170,422,217 | C[C@H]1CCNCCNc2nc(O/C=C/C34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(N)ccc4C(C)(C)C)nc(c23)O1 |
58,500,066 | CCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1cccc(OC(F)F)c1 |
118,498,318 | CCCCCCCC/C=C\CCCCCCCCOC(=O)CC(CNC(C)c1ccccc1)C(=O)OCCCCCCCC/C=C\CCCCCCCC |
122,144,323 | CCSCc1cc(C(=O)N[C@@H](C)c2nc3ccccc3[nH]2)no1 |
70,193,637 | COC=C(Oc1ccc(Cl)cc1C(=O)Nc1cc(Cl)ccc1C)C(=O)O |
71,010,280 | CC1=CN(P(Oc2ccc(C)c(C)c2-c2c(OP(n3cc(C)c4ccccc43)n3cc(C)c4ccccc43)ccc(C)c2C)n2cc(C)c3ccccc32)C2=CC=CCC12 |
59,242,447 | COC(=O)/C=C/c1cnc(N[C@H](C)CN(C)C2CCCCC2)cn1 |
149,250,384 | COC(=O)[C@@H]1OC(C(Br)(Br)Br)N[C@H]1c1ccccc1 |
145,382,741 | C=CC(=O)OCC(=O)Oc1c2ccccc2c(OC(=O)COC(=O)C=C)c2ccccc12 |
169,699,558 | COc1cc2nccc(Oc3c(F)cc(NC(=O)NC4CC4)c(Cl)c3F)c2cc1C(=O)NS(C)(=O)=O |
94,668,488 | N#C[C@H](C1CCCCC1)N1CCN(C(=O)CCc2nccs2)CC1 |
72,924,757 | CCCN1C[C@H]2CC[C@@H]1CN(C(=O)c1cnc3nc(C)[nH]n3c1=O)C2 |
95,214,957 | Cc1ncnc(N2CCC[C@](CO)(Cc3ccc(F)cc3)C2)c1C |
20,435,930 | CCOC(=O)CC1(CC(=O)OCC)C(=O)N2CCCC(C(=O)OC(C)(C)C)N2C1=O |
57,643,824 | CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C)(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)C1CC1 |
90,080,927 | CC(=O)Oc1c(NS(C)(=O)=O)oc(-c2ccc(F)c(Cl)c2)c1O |
169,191,812 | CC(=O)C1CCC2C3CCC4CC(C)CCC4(C)C3CCC12C.O=C(O)c1ccc(F)cc1 |
142,602,776 | CCCOc1cnc(-c2c(S(=O)(=O)CC)ccc[n+]2[O-])cn1 |
26,412,202 | O=C(O)[C@H]1CC(=O)N(c2ccc(N3C[C@@H](C(=O)O)CC3=O)cc2)C1 |
160,841,980 | c1ccc2c(c1)oc1c2ccc2c1cc(-c1c3ccccc3c(-c3ccc4sc5ccccc5c4c3)c3ccccc13)c1oc3ccccc3c12.c1ccc2c(c1)oc1c2ccc2ccc3oc4cc(-c5c6ccccc6c(-c6cccc7sc8ccccc8c67)c6ccccc56)ccc4c3c21.c1ccc2c(c1)oc1c3cc4oc5ccc(-c6c7ccccc7c(-c7ccc8c(c7)sc7ccccc78)c7ccccc67)cc5c4cc3ccc21.c1ccc2c(c1)oc1cc3c(ccc4oc5cc(-c6c7ccccc7c(-c7ccc8c(c7)sc7ccccc78)c... |
100,129,477 | Cc1cc(C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)ccc1NS(=O)(=O)c1ccccc1 |
134,483,201 | CC(C)(C)C(=O)OCOC(=O)SC[C@H](NC(=O)C(C)(C)SC(=O)OCOC(=O)C(C)(C)C)C(=O)OCCN1CCOCC1 |
117,801,904 | CC(=O)O[C@@H]1[C@@](CF)(COP(=O)(OCOC(=O)C(C)C)OCOC(=O)C(C)C)O[C@@H](n2ccc(=O)n(COC(=O)C(N)C(C)C)c2=O)[C@]1(C)O |
57,864,456 | O=C(/C=C/c1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)OCO |
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