CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
166,841,536 | CCn1c2ccc(Sc3ccccc3)cc2c2cc(N(c3ccccc3)c3ccc4c(c3)C3(c5cc(N(c6ccccc6)c6ccc7c(c6)c6cc(Sc8ccccc8)ccc6n7CC)ccc5-4)c4cc(N(c5ccccc5)c5ccc6c(c5)c5cc(Sc7ccccc7)ccc5n6CC)ccc4-c4ccc(N(c5ccccc5)c5ccc6c(c5)c5cc(Sc7ccccc7)ccc5n6CC)cc43)ccc21 |
153,570,771 | Cn1nc(C2CCC(c3ccccc3)C2)c(C(=O)Cl)c1N |
71,822,174 | Cn1nc(C(=O)NCc2ccco2)c2ccccc21 |
159,198,237 | CC1(C)c2ccccc2-c2ccc(Cc3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc21.c1ccc(-c2ccc(Cc3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc2)cc1.c1ccc(-n2c3ccccc3c3ccc(Cc4ccc5c(c4)sc4ccccc45)cc32)cc1.c1ccc(-n2c3ccccc3c3ccc(Cc4ccc5oc6ccccc6c5c4)cc32)cc1.c1ccc(-n2c3ccccc3c3ccc(Cc4cccc5ccccc45)cc32)cc1.c1ccc(Cc2ccc3c4ccccc4n(-c4ccccc4)c3c2)cc1 |
141,946,933 | Cc1cnc2cc#ccc2n1 |
143,424,701 | CC(Oc1cc(-n2cnc3ccc(CN(C)CCN)cc32)sc1C(N)=O)c1ccccc1Cl |
157,722,137 | C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=S(=O)(c1ccccc1)c1ccccc1.c1ccc(-c2ccccc2)cc1.c1ccc(Cc2ccccc2)cc1.c1ccc(Oc2ccccc2)cc1.c1ccc2ccccc2c1.c1ccc2ccccc2c1 |
122,434,471 | Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC1(COC1)C2=O |
59,962,885 | C=C(OC(C)(C)C)C1CC2CC1[C@@H](O)[C@@H]2O |
4,286,448 | COc1ccc(-n2c(-c3ccccc3OC(=O)c3ccccc3)nc3ccccc3c2=O)cc1 |
146,329,824 | C[C@H]1[C@@H](OC(=O)COCC(=O)O)O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24O3 |
40,467,517 | CC(C)c1ccc(N2C(=O)[C@@H]3C[C@@H](NC(=O)c4ccncc4)CCN3C2=O)cc1 |
24,762,629 | Cc1cc(C)cc(S(=O)(=O)N2CCOc3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc32)c1 |
90,163,168 | c1ccc(Cn2cc(CCc3ccnc(-c4ccccc4)c3)nn2)cc1 |
19,347,799 | COC(OC)C1CC(=O)CC(=O)C1 |
126,689,376 | CN1CCC(C)(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)F)c2)n3CCCO)C1=O |
142,141,179 | CC(=O)c1c(N2CC[C@@H](C3(N)CC3)C2)cc(N)c2c(=O)c(C(=O)O)cn(C3C[C@@H]3F)c12 |
126,131,950 | Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)c(C)c1 |
89,680,889 | CC1CCC2c3cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc3N(c3ccccc3)C12C |
158,056,179 | c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)-c4ccccc4C54c5cccc6ccc7cccc4c7c56)c3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cccc5c4-c4ccccc4C54c5cccc6ccc7cccc4c7c56)c3)n2)cc1.c1ccc(-c2cc(-c3ccccc3-c3ccc4c(c3)C3(c5ccccc5-4)c4cccc5ccc6cccc3c6c45)nc(-c3ccccc3)n2)cc1 |
139,328,942 | CC(C)(C)[C@@H]1Cc2c(cc(-c3ccccc3Cl)c3c2CCO3)-c2cc(=O)c(C(=O)O)cn21 |
71,668,141 | CC(C)n1ccc(Nc2nc(OC3CCC(N(C)C)CC3)c3c4c(sc3n2)CC[C@@H](C(N)=O)C4)n1 |
69,978,718 | COC(=O)CCc1cc2ccc(OCCN=C(N)N)cc2[nH]c1=O |
137,484,145 | CC(=O)c1c(O)[nH]c2cc(Cl)c(-c3ccc(N4CCC(O)C4)cc3)cc12 |
1,395,774 | Cc1ccccc1-n1c(O)c(C(=O)C[C@@H]2NCCc3ccccc32)c(=O)n(-c2ccccc2C)c1=S |
6,402,256 | Cc1ccc(CSc2nnc3c(n2)O[C@H](c2ccco2)Nc2ccccc2-3)cc1 |
118,301,454 | CCCc1ccc(C)cc1N1/C(=N/C(=O)NC2=C(c3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)CCC2)SCCC1C |
136,639,030 | Cc1cc(Nc2nn(C(CC#N)C3CC3)c3cc[nH]c(=O)c23)ccc1C(=O)N1CCOC(C)(C)C1 |
98,101,244 | CCOc1ccccc1[C@@H](C(=O)NC(C)(C)CC)N(C(=O)Cn1nnc2ccccc21)c1ccccc1C(C)=O |
125,628,841 | COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)cc2)cc1 |
166,899,697 | CCC1Sc2ccc(C(=O)Cl)cc2NC1=O |
134,802,355 | Cc1nnc2ccc(N3CCC(NC(=O)c4ccccc4)CC3)nn12 |
6,105,393 | COc1ccc(CNC(=O)/C(C#N)=C\c2cn(Cc3cccc([N+](=O)[O-])c3)c3ccccc23)cc1 |
54,673,193 | Fc1ccc(OCC(c2ccccc2)C2CCNCC2)cc1 |
129,493,513 | CN1CCC[C@@H](C(=O)N2CC(N=[N+]=[N-])C2)C1 |
90,227,418 | Nc1nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)nc(N2CCN(S(=O)O)CC2)n1 |
57,719,697 | CC(C)OC(Cc1cccc(OCC(O)COc2cc(C(F)(F)F)ccc2Cl)c1)C(=O)O |
122,612,354 | CCCCCCCCCCCCOC(OCCOCCOCC)C(=O)O |
153,264,682 | C=CC(=O)N1CC(C)(OCCn2c(=O)c(-c3c(C)c(OC)cc(OC)c3C)cc3cnc(NC)nc32)C1 |
134,240,133 | CCC(C)c1ccc2c(c1)c1cc(C(C)CC)ccc1n2-c1cccc2c1c1ccccc1n2-c1ccc2c(c1)c1ccccc1n2-c1ccccc1 |
39,966,346 | CSc1nc(C)c(CCC(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)c(C)n1 |
18,559,521 | Cc1ccc(S(=O)(=O)c2cnc3ccccc3c2N2CCCC(C)C2)cc1 |
152,361,735 | Cc1c(-c2[nH]c3cnc(C4CCC(N(C)C(C)C)CC4)c(F)c3c2C(C)C)cn2ncnc2c1C |
166,583,294 | c1ccc(-c2nc3cccc(-c4nc(-c5ccc(-c6ccccc6)c6ccccc56)nc(-n5c6ccccc6c6ccc7c8ccccc8n(-c8ccccc8)c7c65)n4)c3s2)cc1 |
154,377,274 | CCCCN(SNC(=O)Oc1cccc2c1OC(C)(C)C2)P1(=O)OCCC(C)O1 |
141,198,195 | CO[P+](=O)c1ccc(C(=O)c2ccccc2)cc1 |
69,586,709 | COC(=O)c1cc(Sc2ccoc2C)c([N+](=O)[O-])s1 |
70,353,692 | O=C(O)C(=O)Oc1cccc2c1OCC(c1nn[nH]n1)=C2 |
162,746,720 | CC(=O)N(c1ccc2ccn(C)c2c1)c1cc(N)ccn1 |
69,516,521 | CCCCCCCCCCCCCCC1(C(=O)O)CCCCC1(C(=O)O)C(C)CC |
139,420,038 | CCCCCc1cnc(NC2CCC(Cc3cc(N4CCCCC4)cc4nccnc34)CC2)nc1C |
5,524,788 | Cc1ccc(/C(N)=C/C#N)cc1 |
139,327,603 | COc1cc(-c2cc(F)cc(CNC(=O)c3nccc4nc(C5CCCC5)n(C)c34)c2)ccn1 |
164,057,281 | CC(CCO)O[C@H]1COC2(C)C(C)COC12 |
164,875,566 | CCCCCCCC(CCCCCCC)OC(=O)CCCNCCCC=O |
21,914,950 | CC(C)(C)OC(=O)Nc1ccc(CCc2nc(NC(=O)O)sc2Cc2ccc(S(C)(=O)=O)cc2)cc1 |
148,591,345 | CCc1cncc2ccc(CC(=O)[C@@H]3CC3c3ccc(S(=O)(=O)Cc4ccccn4)cc3)cc12 |
135,563,190 | O=C1N/C(=N/c2ccccc2C(F)(F)F)S/C1=C/c1cccc2ccccc12 |
170,026,788 | Cc1cc2c(F)c(Br)c(F)c(F)c2n1C(=O)OC(C)(C)C |
58,055,036 | CO[C@@]12CCN(C(=O)OC(C)C)[C@@H]1CN(C(=O)OC(C)(C)C)C2 |
141,398,940 | C[C@@H](CO)NC(=O)c1cn(C)nc1C(F)F |
21,179,019 | CC(=O)c1ccc(Nc2nc(-c3ccc(Br)cc3)cs2)cc1 |
97,594,026 | COC[C@@]1(C)NC(=O)N(CC#Cc2ccc(Cl)cc2)C1=O |
25,362,284 | COc1cccc(NC(=O)[C@@H](Nc2ccc(N3CCCCC3)cc2)c2ccccc2)c1 |
164,107,959 | CN1NC=C(NC(=O)c2cc(-c3ccccc3)cs2)C1C1OC1NC1CCNCC1 |
157,080,531 | CC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4ccc5c(c4)oc4cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc45)c3c21.c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3c(c2)oc2cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc23)cc1.c1ccc(-c2ccc3c4ccccc4n(-c4ccc5c(c4)oc4cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc45)c3c2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3cc(-n5c6ccc... |
129,684,533 | O=S(=O)(O)n1cncn1 |
69,958,578 | Cc1ccccc1Nc1ccccc1N(c1ccc(N)cc1)c1ccccc1C |
158,205,076 | c1ccc(-c2nc(-c3ccc4c(c3)oc3cccc(-c5nc(-c6ccccc6)c6oc7ccccc7c6n5)c34)nc(-n3c4ccccc4c4c(-c5ccccc5)cccc43)n2)cc1 |
155,754,517 | CCOC(=O)c1cn(Cc2ccc([N+](=O)[O-])cc2)nc1C(F)(F)F |
86,627,181 | CCCONC(C)=C1C(=O)C=C2Oc3c(C(=O)NCc4c(C)ccc5ccccc45)c(OC)cc(O)c3[C@]2(C)C1=O |
145,305,858 | Cc1ncc(-c2ccc3c(c2)C(c2cccc(S(C)(=O)=O)c2)C(=O)C3(C)C)cn1 |
67,730,989 | C=CCCCOc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCCC)CC4)c(F)c3F)cc2)c(F)c1F |
166,917,263 | C=N/C(=C\C(=C)c1cnn2c1CC(C)(C)C2)NC=O |
3,050,309 | COc1cccc(C2(O)CCCCC2CN(Cc2ccccc2)Cc2ccccc2)c1 |
23,433,875 | Cc1nc(N)c2ncn(CCCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2c1C |
35,429,356 | C[C@@H]1CN(CCN2C(=O)NC(C)(C)C2=O)C[C@@H](C)O1 |
126,590,113 | COC[C@@H]1C[C@@H](O)CN1C(C)=O |
140,191,852 | CC(C)(C)OC(=O)C1C(N)CCCN1C(=O)OC(C)(C)C |
169,708,968 | O=C(/C=C/c1ccc(C(c2ccccc2)c2ccc(OCCCO)cc2)cc1)c1ccccc1 |
25,272,568 | COc1cc2c(cc1OC)[C@H](c1ccc(N)cc1)NCC2 |
165,086,919 | c1ccc(-c2cc(-c3ccccn3)nc(-c3cc(-c4ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)cc4)ccn3)c2)cc1.c1ccc(-c2cc(-c3ccccn3)nc(-c3ccc(-c4ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)cc4)cn3)c2)cc1.c1ccc(-c2cc(-c3ccccn3)nc(-c3cccc(-c4ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)cc4)n3)c2)cc1 |
74,232,553 | COc1ccc(NC(=O)N[C@H](C(C)C)C(F)(F)F)cc1C(N)=O |
126,075,807 | CCOC(=O)c1cccc(/N=C/c2cc3c(cc2OC)OCO3)c1 |
164,959,675 | CNc1cc2nc3c(cnn13)C(=O)NCCCCc1cccc(c1)N2.CNc1cc2nc3c(cnn13)C(=O)NCCCOc1cccc(n1)N2.CNc1cc2nc3c(cnn13)C(=O)NCCCc1cccc(n1)N2.CNc1cc2nc3c(cnn13)C(=O)NCCOc1cccc(c1)N2.CNc1cc2nc3c(cnn13)C(=O)NCCc1cc(C)cc(c1)N2.CNc1cc2nc3c(cnn13)C(=O)NCCc1cc(C)cc(n1)N2 |
59,174,356 | C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2F)c1 |
66,855,169 | CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccc(C(F)(F)F)cc3)n2)CC1 |
59,349,186 | CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(O)c(C)c2)c(C)c1 |
71,027,480 | CC(C)(C)COC(=O)[C@H](Cc1cc2ccccc2[nH]1)NP(C)(=O)Oc1ccccc1 |
168,982,015 | N#CC1CN(C(=O)[C@@H]2CC[C@@H]3CCCCC(CNC(=O)c4cc5cc(C(F)(F)P(=O)(O)O)ccc5s4)C(=O)N32)C[C@@H]1c1cccc(=O)[nH]1 |
92,730,087 | C=CCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 |
126,590,589 | CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(C2CC=C3C(N)=NC=NN32)[C@](C)(O)[C@@H]1OC(=O)C(C)C)Oc1ccccc1 |
69,205,964 | O=C1OCCC1C1CCc2cc(Cl)ccc2N1 |
46,889,848 | CNC(=O)Cn1cc(C2CC2)c(Oc2ccc(C#N)cc2)c1C1CC1 |
162,724,426 | CC(C)(C)CC(C)(C)CC=O.COc1cccc(-c2nc(N3CCOCC3)c3sccc3n2)c1 |
161,822,751 | CC.CC.CC.CC(=O)C(C(C)=O)c1nc(NC(=O)Nc2ccccc2)nc(Oc2ccc3ccccc3c2)n1.CC(=O)CC(C)=O.Nc1nc(Cl)nc(Cl)n1.Nc1nc(Cl)nc(Oc2ccc3ccccc3c2)n1.O=C(Nc1ccccc1)Nc1nc(Cl)nc(Oc2ccc3ccccc3c2)n1.O=C=Nc1ccccc1.Oc1ccc2ccccc2c1.[CH].[CH].[CH].[Y].[Y].[Y] |
158,657,696 | CC1(C)c2ncncc2-c2nccn2C1(C)C.O=c1c2ncncc2c2nccn2n1-c1ccccc1.O=c1oc2ccnn2c2ccc(-c3ccccc3)nc12.O=c1oc2cnnn2c2cccnc12.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].c1cnc2ccc3cnnn3c2c1.c1ncc2c(ccc3cnnn32)n1 |
4,788,114 | O=C(Cc1c(F)cccc1Cl)OCC(=O)C12CC3CC(CC(C3)C1)C2 |
1,416,359 | O=C1/C(=C/c2ccc(Br)cc2)SC(=S)N1c1ccc(O)cc1 |
141,615,783 | CCCCC(Cl)C(C)(C)Nc1ncnc(Cl)n1 |
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