CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
69,791,220 | CC(C)=C1Oc2cccc(OCCCN3CCC(NC4CCCCC4)CC3)c2C1=O |
17,317,540 | CC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2Cl)CC1 |
142,703,791 | Cc1cccc(CN2CCN(C(=O)[C@](O)(c3ccccc3)C3CCCC3)CC2)c1 |
71,342,606 | C[Si](C)(C)O[Si](C)(C)CCCOC1CO1 |
136,079,338 | CCOc1ccc([C@H]2[C@@H](C(=O)Nc3ccccc3OC)[C@H](C)Nc3ncnn32)cc1 |
70,516,936 | C=C(C)C(=O)c1cc2c(cc1C)OC(OC(=O)OC)C2 |
5,531,008 | Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)no1 |
129,387,310 | CC(C)Nc1nc([S@+](C)[O-])ncc1C(N)=O |
89,343,365 | Cc1ccc(Br)cc1/C=C1\SC(=S)NC1=O |
118,001,727 | Cc1ccc(CC(=O)Nc2cccc3[nH]c(=O)c(C(=O)N(C)c4ccc(F)cc4)cc23)cc1 |
44,296,859 | CC(C)C(=O)OCOC(=O)C1=C(SC2CCOC2CN)[C@H](C)C2[C@@H]([C@@H](C)O)C(=O)N12.CCN(C(C)C)C(C)C |
125,836,432 | CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1ccccc1Cl |
167,084,515 | CSC1=NN=N[C@@H]1C |
157,253,324 | CC(C)S(=O)(=O)c1ccccc1N.CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(N)c2)ncc1Cl.CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc([N+](=O)[O-])c2)ncc1Cl.CC(C)S(=O)(=O)c1ccccc1[N+](=O)[O-].CC(C)Sc1ccccc1[N+](=O)[O-].Clc1ncc(Cl)c(Cl)n1.Nc1cccc([N+](=O)[O-])c1.O=[N+]([O-])c1ccccc1F |
44,426,140 | COC(=O)N[C@H](C)C(=O)N1CCN(n2c(C(C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3ccccc3c2=O)CC1 |
7,185,979 | CCOC(=O)c1c(SCC(=O)Nc2ccccc2C)nc(=O)[nH]c1C |
154,374,345 | CCCCS(=O)(=O)NC1c2ccccc2Sc2ccccc21 |
143,127,568 | C=C(/C=C(/F)C(=C)C)CCC1(O)CC1 |
12,669,336 | COc1cc2c(cc1OC)C(COCCN1CCN(c3ccc(F)cc3)CC1)OCCC2 |
153,890,807 | CC(=O)OOc1cccc(CC(C)C)c1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl |
144,994,101 | O=C(O)CCCS.O=C(O)CCCS.O=C1CCC(=O)N1 |
56,899,390 | C=CCCC(CN1CCSCC1)Oc1nccc(C)n1 |
168,070,557 | Cc1cc(Nc2cc(-c3ccc(N)c(OC(C)c4ccc(F)cc4)c3)nn2COCC[Si](C)(C)C)no1 |
89,561,065 | CN(C)C1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3N3CCN(CCC(F)(F)F)CC3)c(F)c2)CC1 |
100,141,058 | CCCCNC(=O)c1ccccc1NC(=O)COc1cccc(Cl)c1 |
146,371,894 | Cc1nc(N2CC3CC3C2)ccc1Cc1c[nH]c(C(=O)N[C@@H]2CCc3c2n[nH]c3C)c1 |
125,469,430 | CCC[C@@H](CCCOc1ccc(CNCCC(=O)O)cc1)Cc1ccc(C)c(C)c1 |
144,176,013 | C1CCNC1.[H]/N=C(\COCC(C)(C)CCC)c1ccc(N2CCCCCCC2)cc1NC |
28,783,811 | CC(C)CN1C[C@H](OCc2ccccc2)CN(C(=O)[C@@H]2C[C@@H](C)NC(=S)N2)CC1=O |
90,220,582 | O=C1C(Oc2cnc(C3CC3)cn2)CC2CN(c3ccc(C(F)(F)F)cn3)CCCN12 |
22,626,513 | [H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2ccc(C(=O)NCC(C)(C)C)c(Cc3ccccc3)c2C(=O)O)cc1 |
42,286,315 | COc1ccc(CNC(=O)CC[C@@H]2CCCN(C(=O)/C=C/c3ccccn3)C2)c(OC)c1 |
153,562,620 | CCN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)nc3)C[C@]2(C(=O)c2cc(Cl)ccn2)C1)S(=O)(=O)c1ncn(C)n1 |
145,691,867 | [H]/N=C/C(=C\C=C)C1=CC=C(c2ccc(-c3c(C)c(C)c(/C=C(\C=C)c4cccc(C5=CCNC=C5)c4)n3-c3ccccc3)c(C=C)c2)NC1 |
17,565,075 | Cc1csc(=O)n1CC(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2 |
140,382,855 | CC(C)=CCC/C(C)=C/CCC(C)=CCC/C(C)=C/COC(=O)c1ccc(S(C)(=O)=O)cc1 |
6,469,252 | CC1=C(C)CC(C(=O)N2CCN(CCc3ccccc3)CC2)C(C(=O)O)C1 |
41,183,752 | Nc1c(C(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)c(=O)[nH]c(=O)n1C1CC1 |
58,288,915 | Cc1ccc(C/C=C/C(=O)OC2C3CC4CC(C3)CC2C4)cc1 |
93,619,617 | O=C(NCC1CC1)[C@@H]1CCCN(Cc2nc(-c3ccsc3)no2)C1 |
88,067,032 | C/C=C/CC1=C(Br)/C(=C\Br)OC1=O |
21,899,273 | O=C(O)c1ccc2nc(-c3ccc(C(F)(F)c4ccc(Cl)cc4)cc3)[nH]c2c1 |
88,667,216 | CC(=O)OC(O)(C=C(C)C)OC(C)=O |
124,897,962 | C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](C)[C@@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C |
142,006,878 | CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCCOCC)cc2)[C@H]1O |
141,595,225 | CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)Oc3c(-c4ccc(Cl)cc4)c(-c4ccccc4)c4n3CC(C)(C)C4)n2C1 |
164,731,446 | C=CC(=O)N1CC2(C1)CN(c1nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5[nH]ncc45)c(Cl)cc13)C2 |
153,840,690 | Nc1cc(CC2CCOCC2)nc2cccnc12 |
96,094,627 | NC(=O)[C@@H](NC(=O)c1cn(-c2ccccc2)nn1)c1ccccc1F |
71,942,310 | Cc1ccccc1-c1noc(CNc2ccccc2C(=O)N(C)C)n1 |
164,006,503 | CC(=O)N1CCc2c(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)noc2C1.CC(=O)N1CCc2onc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1.CC(=O)N1CCc2snc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1.O=C(c1noc2c1CCCC2)N1CCC(c2ccccc2C(F)(F)F)CC1.O=C(c1noc2c1CNCC2)N1CCC(c2ccccc2C(F)(F)F)CC1.O=C(c1nsc2c1CCCC2)N1CCC(c2ccccc2C(F)(F)F)CC1.O=C(c1nsc2c1CNCC2)N1CCC(c2... |
23,109,341 | CCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(Cc1ccccc1OC)CC2 |
58,064,731 | Cc1nc(N2N=C(c3ccc4c(c3)C(C)(C)OC(=O)N4)C[C@@H]2C2CCCC2)ccc1C#N |
71,192,442 | CCCn1cc(C#N)c(C(C#N)=Cc2c(Cl)cccc2Cl)n1 |
72,914,024 | CCCN1CCc2[nH]cnc2C12CCN(Cc1cn(CCC)nc1C)CC2 |
162,483,239 | CC1(C)c2cc3c(cc2N(c2[c-]c([Si](c4[c-]c5c(cc4)c4ccccc4n4ccnc54)(c4ccccc4)c4ccccc4)ccc2)c2ncccc21)sc1ccccc13.[Pd+2] |
141,658,974 | CN1CCN(C(NC(=O)C2CCCCC2)c2ncc3ccc(-c4cncc(F)c4)cc3n2)CC1 |
139,490,102 | COC(CC(CCCCN[C@@H](c1ccc(Cl)cn1)C(C)C)C(=O)O)c1ccc(F)cc1 |
90,248,999 | COCCn1ccc(C(=O)Nc2ccc3c(c2)C2(COC(N)=N2)C2(COC2)C(C)(C)O3)n1 |
97,380,331 | Cc1noc([C@H]2C[C@H]3OCC[C@H]3N(C(=O)c3ccsc3)C2)n1 |
3,953 | O=C(O)c1nn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 |
17,430,187 | O=C(NCC(F)(F)F)c1ccccc1NC(=O)c1ccccc1[N+](=O)[O-] |
124,578,378 | C1=C[C@H]2N=c3[nH]c4ccccc4c3=N[C@@H]2C=C1 |
135,242,211 | O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)C2CCN(S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)C2)cc1O |
97,196,697 | CNC(=O)C1(NC(=O)[C@H](C)NC(=O)c2ccco2)CCCCC1 |
118,053,294 | Cc1cc(-c2nc(C#N)nc3c2ccn3C)cnc1OCC1CCN(CC(C)(C)O)CC1 |
22,380,804 | c1ccn2cc(-c3ccncc3)nc2c1 |
153,625,406 | C=C(c1ccc(C(=O)OCc2ccccc2)c(N2CCC3(CC2)CC3)n1)C(F)(F)F.CC |
89,849,625 | CCC(C)(P)C1=CCCC=C1 |
91,773,436 | Cc1oncc1C(=O)N[C@H]1COC[C@@H]1N1CCOCC1 |
13,821,946 | CNC(=O)c1cnn(-c2ccccc2C(F)(F)F)c1Cl |
89,849,547 | C=CC1CCC(C2C=CC(/C=C/C3CCC(c4ccc(C)c(F)c4F)CC3)CC2)CC1 |
83,286,843 | Cc1cccc(C(=O)Nc2cnc(N3CCC(n4c(C)nc5cccnc54)CC3)c(C(=O)O)c2)c1 |
118,667,347 | CC(C)C(C)(CCCCCCI)CCCCCCCI |
68,095,122 | NOC(=O)CCOc1ccc2c(c1)C(CCCN1CCC(O)(c3ccc(Cl)cc3)CC1)C1C=CC=NC1CO2 |
153,466,084 | c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5cc(-c6ccc7cc8ccccc8cc7c6)cc(-c6ccc7cc8ccccc8cc7c6)c5)n4)cc3)n2)cc1 |
50,850,750 | ClCc1cccc(-c2nc3cc(-c4ccccc4)cc(Br)c3o2)c1 |
141,927,928 | CC.CCC(C)=O.COC(=O)C1C2=C(CCC3C2=CCC3C)C2(C)CCC(=O)C=C2[C@@H]1O |
153,299,673 | C=C(C)C(=O)OCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCC)(COC(=O)C(=C)COC)COC(=O)C(=C)COCCO |
140,083,486 | O=C(Cn1c(-c2ccccc2)nc2ccccc2c1=O)Nc1ccc(F)cc1C(F)(F)F |
155,255,918 | C=C(CC(=O)OC1CCCCCCC1)C(=O)OCC(=O)N1CCC[C@H]1C(=O)O |
159,228,830 | CCOC(=O)c1c[nH]n2c(=O)cc(-c3ccc(-c4ccccc4)cc3)nc12.CCOC(=O)c1c[nH]n2c(=O)cc(-c3ccc(C(C)(C)C)cc3)nc12.CCOC(=O)c1c[nH]n2c(=O)cc(-c3ccc(C4(c5ccccc5)CC4)cc3)nc12.CCOC(=O)c1c[nH]n2c(=O)cc(-c3ccc(N(C)CC4CC4)cc3)nc12.CCOC(=O)c1c[nH]n2c(=O)cc(-c3ccc(OC(C)C)cc3)nc12 |
68,217,331 | NC(=O)CNCc1nc2ccc(Oc3ccc(F)c(F)c3)cc2n1C1CCOCC1 |
121,212,317 | CCc1[nH]nc(-c2cnccn2)c1CCO |
126,013,010 | Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccccc2C(F)(F)F)Cc2ccccc2F)cc1 |
7,598,361 | Cc1cccc(Cn2cccc(C(=O)Nc3ccc4c(c3)OCCO4)c2=O)c1 |
59,232,923 | CC(C)(C(=O)O)C(c1ccccc1)c1ccc(N2CCCC2)cc1 |
159,201,489 | CCN(c1nc(Cl)nc(Nc2cc(C(N)=O)ccc2C)n1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1.CCN[C@@H]1CCN(C(=O)OC(C)(C)C)C1.Cc1ccc(C(N)=O)cc1Nc1nc(Cl)nc(Cl)n1 |
42,486,510 | O=C1N[C@]2(CCOc3ccccc32)C(=O)N1C[C@@H](O)c1ccccc1 |
137,350,990 | Fc1cc(N2C=C3CCCN3C2c2ccc3ncnn3c2)cc(F)c1F |
1,163,406 | Cc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccccc2)n1Cc1ccccc1 |
46,311,597 | Cc1cc(F)ccc1OC(F)F |
134,255,457 | CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)ON=C(C)CCCNC |
19,754,682 | O=[N+]([O-])c1ccccc1CC1=CCCC1 |
719,763 | COC(=O)COc1ccc(Br)cc1C(C)(C)C |
70,980,781 | NC(=O)c1c(F)ccc(OCC(O)c2nc(-c3ccccc3F)c(Br)o2)c1F |
124,927,102 | Cc1nn(CCC#N)c2nc3ccc(Cl)cc3c(Cl)c12 |
158,122,190 | c1ccc(-c2cccc(-c3ccc4c(c3)c3cc(-c5cccc(-c6ccc7c(c6)c6cc(-c8cccc(-c9ccccn9)c8)ccc6n7-c6cccc(-c7ccccn7)c6)c5)ccc3n4-c3cccc(-c4ccccn4)c3)c2)nc1.c1ccc(-c2ccccc2-c2ccc3c(c2)c2cc(-c4ccccc4-c4ccccn4)ccc2n3-c2ccc3oc4cc(-c5ccccn5)c(-c5ccccn5)cc4c3c2)nc1.c1ccc(-c2ccccc2-c2ccc3c(c2)c2cc(-c4ccccc4-c4ccccn4)ccc2n3-c2ccc3sc4cc(-c5cc... |
12,185,868 | C/C(=N\c1ccccc1C(F)(F)F)c1cccc(/C(C)=N/c2ccccc2C(F)(F)F)n1 |
143,277,512 | CC1=CC#CC(Cl)C=C1 |
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