CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
248,067 | COc1cc(CN(CCCl)CCCl)cc(OC)c1 |
11,240,455 | C=CC[C@@H](C)CCC |
67,479,678 | O=C(Cc1ccc(Br)cc1)NC1CCOCC1 |
164,078,550 | C=C(C)C(=O)Oc1ccc(-c2ccc3c(c2)C(OC(=O)CC)CC3)c(F)c1 |
158,568,883 | CC(C)Cc1cc(=O)c2ccc(OCCN3CCOCC3)c(Cl)c2[nH]1.CC(C)Cc1cc(Cl)c2ccc(OCCN3CCOCC3)c(Cl)c2n1.CC(C)N.Clc1cc(Cl)c2ccc(OCCN3CCOCC3)c(Cl)c2n1 |
20,555,388 | Cc1cc(O)c(C(C)(C)C)cc1O.Oc1ccc(O)c(CCc2ccccc2)c1 |
22,841,744 | CC(=O)N[C@]1(O)[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1 |
169,122,228 | O=C(Nc1cnc(-n2nccn2)c(C(F)(F)F)c1)N1CCCc2c(-c3ccccc3)cccc21 |
44,583,788 | CC(=O)O[C@@H]1CC2[C@@](C)(C(=O)O)CCC[C@@]2(C)[C@@H]2C[C@@H]3C4C[C@@]21C[C@]43C |
126,287,492 | Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCc1cccc(F)c1 |
87,671,179 | C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cc(Br)c(OC)c(OC)c1.C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(Br)cc1.C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(Br)c1 |
72,029,157 | COC(=O)C=Cc1ccc(OS(=O)(=O)c2ccccc2Cl)c(OC)c1 |
142,246,100 | CC.CCOC(=O)NC1CCSC1.Clc1ccc(CC2CCNCC2)cc1 |
93,168,946 | Cc1ccccc1C(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)C[C@@H]1CCCO1 |
57,014,211 | CCCc1ccc(-c2ccc(OP(=O)(O)O)cc2)cc1 |
122,377,002 | C=C1C(=O)C(Cl)=C2C[C@H]3C[C@](C)(C(=O)OC4=C5C[C@H]6C[C@](C)(C(=O)O)C[C@H]6[C@]5(C)C(=C)C4=O)C[C@H]3[C@]12C |
2,053,284 | COc1ccc(OC)c(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1 |
67,179,850 | CCC(OC)Oc1cc(C[C@@H](C[C@H]2[C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)OC(COC(=O)[C@@H](N)C(C)C)N2C(=O)O)C(C)C)ccc1OC |
92,249,603 | O=C(NC[C@@H]1COc2ccccc2O1)c1cc2c(s1)-c1ccccc1OC2 |
82,371,903 | COc1cc(O)c2c(O)cc(=O)oc2c1 |
97,369,557 | CCS(=O)(=O)N1CC[C@H]2C[C@H](c3ccncn3)O[C@@H]2C1 |
11,304,370 | Cn1c2ccncc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21 |
16,728,850 | COc1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3ccccc3)C(=O)O2)cc1Cl |
67,908,813 | CCCN(CCC)[C@@H]1CCCC(C(=O)C(C)C)C1 |
20,603,587 | C(=C/c1ccc(/C=C/c2cccs2)c2ccccc12)\c1ccc(N(c2ccccc2)c2ccccc2)cc1 |
156,479,239 | c1ccc(-c2ccc3c(c2)oc2c(-c4nc(-c5ccccc5)nc(-c5cccc6c5c5ccccc5n6-c5ccccc5)n4)cc(-n4c5ccccc5c5ccccc54)cc23)cc1 |
155,753,741 | COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCNCC1 |
14,719,546 | COc1ccc2c(c1)C(c1ccc(OC)c(OC)c1)CNC2 |
161,478,907 | O=S(=O)(O)O.O=[N+]([O-])O.[Mg+2].[Mg+2] |
118,326,952 | CC(=O)Oc1c(/C(C)=N/NC(=O)c2ccc(C(=O)O)c(C)c2)csc1-c1ccc(Cl)c(Cl)c1 |
122,624,427 | O=C(c1ccc2c(c1)CC[C@]1(CCCNC1=O)C2)N(O)C1CCCC1 |
68,203,042 | Nc1cccc(CN2CCC(c3nc(-c4cc5ccccc5[nH]4)c4c(N)nccn34)CC2)c1 |
88,535,815 | O=P(c1ccccc1)(c1ccccc1)c1sc(-c2sc(-c3sc(P(=O)(c4ccccc4)c4ccccc4)c4ccccc34)c3ccccc23)c2ccccc12 |
20,533,966 | CS(=O)(=O)OCCCN1c2ccccc2CCc2ccc(Cl)cc21 |
143,208,036 | CC.O=C(O)c1ccc2nc3c4nc5ccc(C(=O)O)cc5nc4c4nc5cc(C(=O)O)ccc5nc4c3nc2c1 |
160,505,674 | C.CC(C)n1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)nc1=O.CC(C)n1cnc2c(=O)[nH]c(NC(=O)OCC3c4ccccc4-c4ccccc43)cc21.CC(C)n1cnc2c(NC(=O)OCC3c4ccccc4-c4ccccc43)ncnc21 |
57,500,075 | COCC1CCCN1c1nc(N2CCOCC2)nc2c1CN(C(C)C)C2=O |
100,432,314 | CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 |
1,101,386 | COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O |
143,832,085 | CC.CC.COC(=O)Cn1c(=O)c(C2CC(=O)c3c(cc(C)n(C)c3=O)O2)cc2ccccc21 |
21,919,162 | COc1c(C)c(Cc2ccc(-c3cccnc3)c(C(=O)Nc3ccc(C(F)(F)F)cc3)c2)c(OC)c(OC)c1OC |
23,122,291 | O=C(O)c1cccc(Oc2ccccc2OCC#Cc2ccc(OC(F)(F)F)cc2)c1 |
118,471,878 | O=C(N1C=C2C=NN=C2CC1)N1CCCCC1c1ccccc1 |
162,642,992 | Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(C)(C)C(=O)O)cc2Cl)cccc1-c1ccc2ocnc2c1 |
71,917,314 | Cn1ncnc1NC(=O)c1c(F)cc(F)cc1F |
54,475,396 | Cc1cccc(Cl)c1C(=O)Nc1cccn2cc(C(F)(F)F)nc12 |
54,026,221 | CCCCCCCCC(C)CCCCCCCCCCC(=O)OC |
89,998,311 | Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccncn12 |
88,036,293 | CCOOCC(C)(C)SC(=S)c1ccc(Oc2ccccc2)cc1 |
91,656,888 | CCCOc1cc(F)ccc1S |
3,613,730 | COc1ccccc1Cc1nc(N)n[nH]1 |
130,201,246 | COc1ccc2ncc(=S)n(CCN3CCC(NC(=O)OC(C)(C)C)CC3)c2c1 |
156,689,620 | CC(C)CCC(C)(O)CC(C)CC(C)C |
142,023,930 | COc1cccc(CCC2CC/C=C\CCC2)n1 |
134,336,877 | O=Cc1ccc2ccc(Cl)cc2c1-c1ccccc1Cl |
126,081,602 | C=CCc1cc(/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc(OCC)c1OCc1cccc(Cl)c1 |
144,366,849 | O=CC1=CN2C=C(Br)N=C(N3CCOCC3)C2=NC1 |
68,091,240 | CNc1ccc(C(F)(F)F)nc1N |
58,612,553 | COc1ccc(C2(c3ccc(Oc4ccc(/C5=N/c6ccccc6/C(c6ccc(C)cc6)=N\c6ccccc65)cc4)cc3)c3ccccc3-c3ccccc32)cc1 |
77,950,487 | CCOc1cc(C(C(=O)NC(CC(C)C)c2ccccc2N2CCCCC2)C(=O)NC(CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O |
66,697,521 | C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(OCCCN)c1ccoc1 |
22,996,187 | CCc1ccc(C#N)c(OC(C)C)c1 |
143,278,083 | CC(C)c1c(C(=O)NCC(=O)O)oc2cc(-c3ccc(Cl)cc3)ccc12 |
7,223,281 | Cc1ccc(N2C(=O)N(c3cccc(Cl)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C |
57,580,919 | COc1ccc2c(c1OCc1ccccc1[N+](=O)[O-])CN1CCc3cc4c(cc3C1C2)OCO4 |
163,818,711 | S=I(c1ccccc1)(c1ccccc1)c1cnc(-c2ccc3c(c2)N(c2ccccc2)c2cccc4c5ccccc5n-3c24)nc1 |
23,087,559 | COc1ccc(C2CCc3cc(OC)ccc3C2)c(I)c1 |
8,459,732 | O=C1c2ccccc2N[C@@H](c2cc(O)c(O)c(Cl)c2)N1c1ccc2c(c1)OCO2 |
161,079,345 | CCCCOC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-].CCCCOC[C@H]1O[C@@H](n2cc(C)c(=O)n(CCCC)c2=O)CC1N=[N+]=[N-].Cc1cn([C@H]2CC(N=[N+]=[N-])[C@@H](COC(C)(C)C)O2)c(=O)n(C(C)(C)C)c1=O.Cc1cn([C@H]2CC(N=[N+]=[N-])[C@@H](COCC(C)C)O2)c(=O)[nH]c1=O.Cc1cn([C@H]2CC(N=[N+]=[N-])[C@@H](COCC(C)C)O2)c(=O)n(CC(C)C)c1=O |
156,640,679 | C=C(/C=C(/OC(F)(F)F)C(=C)Cl)Nc1ncc2c(n1)CN([C@H]1CCN(C(=O)c3ccnc(NSC)c3)[C@H](C)C1)C2 |
54,690,181 | CCCCN(CCCC)c1cccc2oc(=O)cc(O)c12 |
157,489,855 | CC(C)C[C@@H]1C[C@@H](C)/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O |
99,931,551 | COc1cccc2ccc(CN(C)[C@@H](C)c3ccncn3)nc12 |
70,983,473 | CC(C)(C)OC(=O)NCCCCCC(=O)Nc1ccc(-c2nnc(-c3ccccn3)nn2)nc1 |
12,941,814 | Cc1ccc(Oc2cccc(C(=O)NC(C)(C)C)c2)cc1 |
58,350,798 | O=C(C=C1CCN(c2ccc(F)c(Cl)c2)CC1)Nc1ccc2c(c1)OC(=O)C2 |
167,120,628 | Nc1ncnc2c1nnn2[C@H]1CC[C@@H](COP(O)(O)=S)O1 |
160,423,783 | O=C(O)c1ccccc1-c1ccccc1.[Hg] |
61,016,905 | Cc1nccc(CNCC(=O)NC(N)=O)n1 |
155,440,798 | C=C1C=CC2=C1Oc1cccc(-c3cccc(C4=CC=CCC4)c3)c1C(C)/C=C\2N(c1ccccc1)c1ccccc1-c1ccccc1 |
166,647,254 | CC1CC=Cc2c1c1c(c3ccc(N(c4ccccc4)c4ccccc4)cc23)C(c2ccccc2)([C@H]2C=CC=CC2)c2cc(N(C3=CC=CCCC3)c3ccccc3)ccc2-1 |
95,830,223 | COc1ccc(C(=O)N/N=C\C(=O)O)cc1 |
71,053,467 | NCCN1CCN(c2nc(C(=O)Nc3ccccc3N3CCC(O)CC3)cs2)CC1 |
142,350,110 | C=C(C)/C=C\C(C)COC.C=C/C(C)=C\C=C(/C)C(=O)O.CC.CC.CC.CC.CC1CCCO1.CCC |
168,828,385 | Cc1ccc2c(n1)oc1c(-c3nccc4c(CC(C)(C)C)c(C)sc34)cccc12.[Ir].c1ccc(-c2ccccn2)cc1 |
94,571,813 | Cc1noc([C@H]2CCCN([C@@H](C)c3nc(C(C)(C)C)no3)C2)n1 |
5,471,540 | Cc1cc2nc(N3C(=O)/C(=C/c4ccc(Cl)cc4)N=C3c3ccccc3)sc2cc1C |
154,586,588 | CC(C)(C)N1CC(F)(F)C(O)C(F)(F)C1 |
143,902,453 | CCCCOC.CCCCOC(=O)CCC1(C)OCC(C2COC(C)(CCC=O)O2)O1 |
161,008,833 | CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1.CS(=O)(=O)c1ccc([C@@H](OC(=O)CCCBr)[C@@H](COC(=O)CCCBr)NC(=O)C(Cl)Cl)cc1.C[n+]1ccn(CCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](OC(=O)CCCn2cc[n+](C)c2)c2ccc(S(C)(=O)=O)cc2)c1.Cn1ccnc1.O=C(Cl)CCCBr |
140,050,513 | CCCCOC(C)COC(C)COC(=O)C(C)C |
158,077,102 | CC1[C-]=Cc2ccccc21.CCC[c-]1cccc1.[Cl-].[Cl-].[Zr+4] |
166,968,565 | COc1cc(F)cc(CNC(=O)C(C)N2CCc3sc(-c4ccnc(NC5CCOCC5)n4)cc3C2=O)c1 |
56,923,669 | BrC1(Br)CC=CC=C1c1ccccc1 |
35,972,347 | COc1ccc(NC(C)=O)cc1N[C@@H](C)C(=O)N(C(C)C)C(C)C |
148,520,713 | c1ccc(-c2nc3ccc(-c4cccc(-c5nc6ccccc6c6c(-c7ccccc7)c7c(cc56)oc5ccccc57)c4)cc3s2)cc1 |
100,216,724 | CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(Cl)c1 |
20,946,752 | COc1ccc(Cn2ccc3nc(C)c(C(=O)Nc4ccc5c(c4)OCCO5)cc3c2=O)cc1 |
36,994,890 | Cc1nc2c(cc1C(=O)NC1CC1)c(C)nn2C |
157,634,572 | C[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.C[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1.N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1 |
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