CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
90,446,631 | CCc1nc2ccc([N+](=O)[O-])cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1 |
122,508,298 | O=C(O)C(Cc1cccnc1)Oc1cc(Cl)cc(Cl)c1 |
11,451,761 | CC1CCC(NC2CCCc3cc(Oc4ccc(C(N)=O)cc4)ccc32)CC1 |
163,543,192 | C=N[C@@](Cc1ccc(-c2ccccc2)cc1)(C[C@@H](C)C(=O)OCC)NC(=O)CCC(=O)O |
170,026,322 | Oc1c(O)c(O)c(-c2cccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)c(O)c1O |
92,856,021 | O=C(c1ccccc1)[C@H]([C@@H](c1cccc([N+](=O)[O-])c1)N1CCOCC1)N1CCOCC1 |
60,142,563 | CCCCN(CCCC)C(=O)c1ccn2nc(-c3ccc(C)cc3)c(CCCN3CCCCC3)c2c1 |
171,099,087 | O=c1ncc2ccn(C3CC3)c2[nH]1 |
158,051,569 | C1CCCC1.C1CCSCC1.CN.NC12CC3CC(CC(C3)C1)C2.NC1CC1.NC1CCCC1.NC1CCCCC1.NC1CCCCCC1 |
45,486,180 | Clc1ccc(-c2ccc(N3CCCCCC3)nc2)nc1 |
167,698,990 | O=[N+]([O-])c1ccccc1-c1coc2ccccc12.O=[N+]([O-])c1ccccc1Br.OB(O)c1coc2ccccc12 |
70,322,064 | C=C(C(N)CN1C[C@@H]2CC1C(=O)N2c1cccc(C#N)c1)N1CCCC1C#N |
118,349,983 | c1ccc(-c2ccc(-c3cccc(-c4ccc5oc6ccc(-c7cccc(-c8ccc(-c9ccccc9)cc8)c7)cc6c5c4)c3)cc2)cc1 |
3,017,596 | CCOC1=C(C)OC(C)C1=O |
75,392,614 | O=C(OCCn1cncn1)c1ccc(-n2ccnn2)cc1 |
87,690,921 | CO/C(=C/c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(COCCC4CCCC4)c3F)cs2)cc1Cl)C(=O)O |
87,608,741 | CC[Si](CC)(CC)OC(C)CCOS(=O)(=O)Cc1ccccc1 |
95,290,404 | O=C(c1ccc(CN2CCC[C@@H]2Cn2cncn2)cc1)N1CCCC1 |
52,907,067 | C[C@](O)(CNC(=O)c1cccc2ccccc12)C1CC1 |
158,543,399 | C=C(N[C@H]1C[C@H]1F)c1ccn2c(NC)cc(Nc3cc(F)cn([C@H]4CCCOC4)c3=O)nc12 |
141,456,870 | O=S(=O)(OI)c1ccccc1CCCCCCCCCCCC(c1ccccc1)c1ccccc1 |
100,116,411 | CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1 |
134,181,639 | CCOc1cc(C(C)C)ccc1C(C)S |
68,289,247 | CCOc1n[nH]c(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C)n1 |
129,496,871 | N#CCC(=O)N1CCOC[C@H]2CCC[C@@H]21 |
163,397,882 | Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)Nc1nc(C(F)(F)F)n(C)n1 |
51,573,112 | O=C(NNC(=O)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1)c1ccccn1 |
74,222,615 | CC(C)Sc1ncccc1COc1ccc(CC(C)C(=O)O)cc1F |
69,476,863 | O=C(Nc1ccc(C(=O)N2C[C@@H]3C4CCC(C4)N3Cc3cc(Cl)ccc32)c(Cl)c1)c1ccccc1C(F)(F)F |
118,872,540 | CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](N(C)C(=O)N5CCN(C)CC5)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1 |
912,016 | N#C/C(=C\c1ccc(O)c(O)c1)c1ccc(Cl)cc1 |
67,281,706 | CNC(C)C(=O)NC(C(=O)N1CCC2C1C(C(=O)NCc1ccc(F)cc1)CN2S(C)(=O)=O)C1CCCCC1 |
70,241,834 | CC#N.CCCN(CCCc1c(C2(F)CCCC2)cccc1C1(F)CCCC1)Cc1ccccc1 |
161,337,458 | CC(C)c1ccc(CON)cc1.CC[C@H]1OC(O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3/C(C)=N\OCc3ccc(C(C)C)cc3)C2)C=C[C@@H]1C.CC[C@H]1OC(O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3/C(C)=N\OCc3ccc(Cl)cc3)C2)C=C[C@@H]1C.CC[C@H]1OC(O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3/C(C)=N\OCc3ccc([N+](=O)[O-])cc3)C2)C=C[C@... |
158,907,477 | O=C1COc2c(cc(O)cc2[C@@H](O)CNCCOCc2ccc(COCC[N+]34CCC(CC3)[C@@H](OC[C@@](O)(c3ccccc3)C3CCCC3)C4)cc2)N1 |
184,992 | Fc1cccc2c1cc1c3c(cccc32)-c2ccccc2-1 |
155,126,489 | Nc1nc(OC(c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)C(F)(F)F)cc(N2CCC3(CC2)CNC(C(=O)O)C3)n1 |
154,982,258 | COCCOCCCCOc1ccc(C(C)(C)c2ccc(OCCCOCC3CO3)cc2)cc1 |
90,180,981 | CC(C)(C)N1c2ccccc2N(c2ccccc2)c2ccccc21 |
126,211,244 | CCOc1cc(C(=S)N2CCc3ccccc3C2)ccc1OCc1ccc(F)cc1 |
158,513,599 | CCCC(CC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)CCC(=O)N[C@H](C(N)=O)c1ccccc1 |
2,535,466 | COC(=O)c1sc(NC(=O)COC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c(C(=O)OC)c1C |
146,557,363 | Oc1cc(OCCCc2ccccc2)cc(C(F)(F)F)c1 |
166,519,337 | CC(CC(C)(C)O)Nc1ccc(Nc2ccccc2)cc1 |
164,939,630 | CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cn1c2ccccc2c2ccccc2c2ccccc2c2c(-c3cc(C(C)(C)C)c4ccccc4c3)nccc21.[Ir] |
124,385,135 | Cc1c(O)c(O)cc2c1CCNC[C@@H]2c1ccc(O)cc1 |
164,147,298 | Cc1cc(=O)c(C)c2oc3c(C)c(C)cc(C)c3c(-c3ccccc3C(=O)O)c1-2.Cc1cc(=O)c(C)c2oc3c(C)c(C)ccc3c(-c3ccccc3C(=O)O)c1-2.Cc1ccc2c(-c3ccccc3C(=O)O)c3ccc(=O)c(C)c-3oc2c1.Cc1ccc2c(-c3ccccc3C(=O)O)c3ccc(=O)c(C)c-3oc2c1C |
88,894,757 | O=CN[C@H]1COCCCCOc2ccc(-c3ccccc3)cc2-c2cnc([nH]2)[C@@H]2CCCN2C1=O |
98,477,544 | C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)c1ccc(CS(=O)(=O)Cc2ccc(Cl)cc2)o1 |
40,578,929 | C[C@H](C#N)c1ccc(F)cc1 |
28,592,670 | CCCCCNC(=O)C1=C(C)c2cc(OC)c(OC)cc2N(C)S1(=O)=O |
155,571,679 | Cc1cc2nccc(Br)c2s1 |
98,043,510 | CCOC(=O)[C@@H](Cl)/C(C)=N/c1ccccc1N |
132,271,879 | Cc1cc(-c2[nH]c3ccc(C4CCN(C(=O)CN(C)C)CC4)cc3c2C(C)C)cn2ncnc12 |
40,149,994 | CCCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2)C1 |
92,252,199 | COC(=O)C1=C[C@H](O)[C@@H](O)[C@H](Oc2ccc([N+](=O)[O-])cc2)O1 |
156,912,997 | CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCC(C)C |
165,022,010 | Cc1cc(COC[C@H]2O[C@@H](n3cnc4c(N(C)Cc5cccc(F)c5)ncnc43)[C@H](O)[C@@H]2O)cc(C(F)(F)F)c1 |
169,149,480 | [B]C1(O)Oc2cc(CC(C)N)ccc2S1 |
129,377,160 | CCC(=O)c1ccc(OC[C@@H]2CN([C@H](C)[C@H](O)c3ccc(O)cc3)C[C@@H](COc3ccc(C(=O)CC)cc3)O2)cc1 |
89,065,008 | CCCCc1ccc(N(c2ccc(C)cc2)c2cc(N(c3ccc(C)cc3)c3ccc(CCCC)cc3)c3c(-c4ccc(F)cc4)cc4c(N(c5ccc(C)cc5)c5ccc(CCCC)cc5)cc(N(c5ccc(C)cc5)c5ccc(CCCC)cc5)c5c(-c6ccc(F)cc6)cc2c3c45)cc1 |
69,592,692 | COc1ccc(C(=O)N(CC(=O)NCC2CCNCC2)c2ccoc2)cc1 |
58,090,505 | CCCCCCCCCCCCc1cc(-c2cccs2)sc1-c1nc(CCCCCCCCCCCC)c(-c2sc(-c3sc(-c4ccc(-c5ccc(-c6cccs6)s5)s4)cc3CCCCCCCCCCCC)nc2CCCCCCCCCCCC)s1 |
156,032,941 | CCCNC(C)C(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C |
87,260,808 | CN(C)C(=O)[C@H](CC=O)NC(=O)OCc1ccccc1 |
168,378,941 | C#Cc1cccc(C(C)C)c1.CC(C)Cc1ccccc1.CC(C)Cc1ccccn1.CC(C)Cc1cccnc1.CC(C)c1ccc(Cl)cc1F.CC(C)c1ccc(F)cc1F.CC(C)c1ccc2ccccc2c1.CC(C)c1cccc(F)c1F.CC(C)c1cccc2ccccc12.Cc1cc(C(C)C)ccc1Cl.Cc1cc(C(C)C)ccc1F.Cc1cc(Cl)cc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1C.Cc1cccc(C(C)C)c1Cl.Cc1cccc(C(C)C)c1Cl |
69,426,179 | CCOc1cccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCc2ccc(F)cc2)c1 |
141,514,366 | NC(=O)c1ccccc1[C@@H]1CNOC1 |
51,056,143 | O=C1CCCCc2cccc(Oc3nnnn3-c3ccccc3)c21 |
125,131,980 | CN1C[C@H](NC(=O)c2ccc(-n3ncc(C(=O)O)c3C(F)(F)F)cc2)CC1=O |
163,289,347 | O=Cc1cc(F)c(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c(F)c1 |
46,269,197 | Cn1c2cn(-c3cccc(C(F)(F)F)c3)c(-c3ccccc3)c2c(=O)n1-c1ccccc1 |
59,974,815 | CC(=O)O[C@@]12CO[C@@H]1CC[C@@]1(C)[C@H](O)[C@H](O)/C(=C(\C)[C@@H](O)CCO)C(C)(C)C[C@@H](OC(=O)c3ccccc3)[C@@H]12 |
50,843,621 | Cc1ccc(Sc2nccn3c(=O)n(CC(=O)Nc4cccc(C)c4)nc23)cc1 |
22,221,401 | O=C(CCc1cnoc1-c1ccc(C(F)(F)F)cc1)NCCc1ccncc1 |
53,158,680 | Cc1ccc(OCC(=O)N2CCN(c3nc(CN4CCCCC4)cs3)CC2)cc1 |
11,750,188 | CCCCC(=O)OC1=C(c2cccc3ccccc23)Oc2ccccc2-n2cccc21 |
67,887,022 | CC(C)n1c(=O)c2c(-c3nc(C4CCCC4)no3)ncn2c2cccc(F)c21 |
140,289,058 | O=C(OC(=O)C(F)(F)F)c1cc(Cl)c(OCC2CCN(Cc3cc(Cl)cc(OC(F)(F)F)c3)CC2)cc1F |
125,980,001 | COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1 |
165,058,277 | CN(C)C(=O)c1ccc(-c2ccc(CC3CC(F)(F)C3)c(NC3(C)CCOC3)n2)cc1 |
68,525,639 | CC(C)Oc1cc(CN2CCC(N3CC(=O)Nc4cc(OC(=O)O)ccc43)CC2)cc(OC(C)C)c1 |
140,160,969 | CSc1nc(C(F)(F)F)cc(=O)n1Cc1cc(F)cc(F)c1 |
89,470,501 | C=CCCC(=O)C(=O)[C@H](CCC)NC(=O)[C@@H]1C[C@@H](Oc2ccc(Cl)cn2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(CCC)CCC)C(C)(C)C |
40,493,663 | COC(=O)[C@@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 |
16,455,376 | O=C(Nc1ccccc1F)c1nc(SCc2ccccc2)ncc1Br |
54,228,610 | Cc1ccc2c(NC(=O)Nc3c4ccc(C)c3S(=O)(=O)N4c3c(S(=O)(=O)O)cc4ccccc4c3O)c1S(=O)(=O)N2c1c(S(=O)(=O)O)cc2ccccc2c1O |
170,675,876 | c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cccc(-c4ccc5ccc6c7ccccc7ccc6c5c4)c3)cc2)cc1 |
70,322,826 | CCCO[C@H](C)CN(CC[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cc(O)cc(N2CCCC2=O)c1)C(=O)OC(C)(C)C |
46,865,203 | CCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)CC1 |
159,188,703 | Nc1c(C(=O)Cc2ccncc2)sc2nc(-c3cccs3)ccc12 |
131,997,114 | CNC(=O)c1cc(C(=O)NC2C3COCC32)cc(C)n1 |
137,524,807 | C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl |
57,533,913 | COc1ccc(O)c(Pc2ccc(C)cc2/C=N/c2ccccc2)c1 |
125,136,934 | COc1ccc2c(c1)OC[C@@H](NC(=O)NCc1ccc(Cl)cn1)C2 |
167,012,395 | C=C(CC)C(=O)NCc1cc(C)ccc1F |
127,034,513 | Cc1ccoc1C(=O)Nc1ccc(N2Cc3ccccc3C2=O)cc1 |
142,574,638 | Cc1nccc(N2CCCC(CCc3ccccc3)C2)n1 |
160,113,381 | COc1ccc(NC(=S)Nc2cc(Cl)cc(Cl)c2)cc1OCc1cc(Cl)cc(Cl)c1.O=C(Nc1cccc(C(F)(F)F)c1)c1cc(/C=C/c2ccc3ccccc3c2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.O=C1c2ccccc2C(=O)N1Cc1cc(NC(=S)Nc2cc(Cl)cc(Cl)c2)cc(NC(=S)Nc2cc(Cl)cc(Cl)c2)c1 |
88,755,466 | COCC(=O)SCC(=O)N(CC(=O)O)c1c(C)ccc(Br)c1C |
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