CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
138,616,377 | Cc1cccc(C)c1-n1ccnc1-c1ccc2cc3cccn3cc2c1 |
145,068,861 | CO[C@H]1CC2C=CC3C(C4C(O)[C@@H](C)[C@@H](OC(=O)c5ccc[nH]5)[C@@H]34)[C@]2(O)/C(C)=C/[C@@H](C)C([C@@H](C)OC(=O)C(=O)NCc2ccccc2Cl)OC1=O |
139,784,826 | CCO[Si](OCC)(C1CCC2CCCCC2C1)N1C(C)CCC1C |
28,901,538 | N[C@@H]1C[C@@H]1C(F)(F)F |
126,657,287 | CCCCCCC(CCCCC)CCOCCOCC |
11,778,138 | CC(=O)c1ccc([N+](=O)[O-])c(Oc2ccc(F)cc2)c1 |
69,380,127 | CCC(CCC1c2[nH]c3ccccc3c2CCN1C(=O)c1cc(F)cc(C(F)(F)F)c1)(c1cccc(F)c1)N(C)C |
87,355,649 | CC[Si](CC)(CC)O[C@H](C=O)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C |
46,907,405 | CC[C@H](C)[C@H]1CC(=O)NCC(=O)N[C@@H](CCCCCC(N)=O)C(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N1 |
20,665,235 | O=[Mo]=O.OC1(c2ccccn2)c2ccccc2-c2ccccc21.OC1(c2ccccn2)c2ccccc2-c2ccccc21 |
58,662,043 | CCN(CCN1CCCC1)C(=O)N(C)C |
67,036,505 | CCOC(=O)c1cc2cc(Cn3cc(C(CCOC(=O)c4ccc([N+](=O)[O-])cc4)C(F)(F)F)nn3)ccn2c1-c1ccc(OC)nc1 |
53,000,978 | Cc1ccc(CCNS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 |
98,355,304 | O=C1[C@@H]2[C@H](ON(c3ccccc3)[C@H]2c2cc(Br)ccc2O)C(=O)N1c1ccc(F)cc1 |
100,047,354 | C=C(C)COc1cccc(C(=O)N[C@@H](C)c2ccc(C)cc2)c1 |
95,334,102 | COc1ccc(S(=O)(=O)N2C[C@H](C(N)=O)c3ccccc32)c(C)c1 |
125,514,426 | CCNc1c(N)cnc2c(F)cc(Br)cc12 |
1,257,974 | O=C(CSc1ccccc1C(=O)O)Nc1ccnc2ccccc12 |
141,131,537 | C=CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 |
126,650,571 | N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC(N4CCOCC4)CC3)c2)c2c(n1)CNC2=O |
23,513,958 | Cc1cccc(Cn2cc(C(=O)C(=O)NC3=CC(=O)OC3)c3ccccc32)c1F |
68,447,099 | O=C1N(c2ccc(OC(F)(F)F)cc2)C(=O)C2(CC2)N1Cc1ccnc2c(Cl)cccc12 |
161,288,888 | CC(=O)OC(C)OC(=O)CCC(=O)OCOC(=O)CCC(=O)OC(C)OC(C)=O.CC(=O)OCOC(=O)CCC(=O)OC(C)OC(C)=O.CC(=O)OCOC(=O)CCC(=O)OCOC(=O)CCC(=O)OCOC(C)=O.CC1(C)OC(=O)C(OC(=O)CCC(=O)OC2OC(C)(C)OC2=O)O1.CCN(CC)C(=O)COC(=O)CCC(=O)OC(C)OC(C)=O.CCN(CC)C(=O)COC(=O)CCC(=O)OCOC(C)=O.CCOC(=O)OC(C)OC(=O)CCC(=O)OC(C)OC(C)=O.CCOC(=O)OC(C)OC(=O)CCC(=O)O... |
9,536,338 | CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NCCOC)c4c(CC)cccc34)NC2=S)cc1 |
140,851,512 | CC(C)(C)OC(=O)N1CCN(c2nc(OCCCN3CCOCC3)nc3c2CCN(c2c(C(F)(F)F)ccc4c2cnn4COCC[Si](C)(C)C)C3)CC1 |
88,159,951 | C=CC=CC(=CC#N)C(C)=Cc1ccccc1 |
163,930,249 | CC12CC(O)C3=C4CCC5(CC46CC[C@]36[C@]1(C)CCC21OCCO1)OCCO5 |
145,737,013 | CCOC(=O)NCC(=O)N1CCSc2ccc([N+](=O)[O-])cc21 |
71,721,930 | CC1(C)C(=O)Nc2cc(Nc3nc4c(N5CCC[C@@H]5C(N)=O)nccn4n3)ccc21 |
327,188 | O=C1OC2CSCC2O1 |
143,840,779 | CC.CC.CC.Cc1ccc(N)c(O)c1C |
162,389,599 | COCCC(N)=O.Fc1ccc(-c2[nH]c3c(F)cc(F)cc3c2C2CCC2)cc1 |
100,374,736 | Cc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccccc1 |
58,809,479 | COc1cccc(Nc2nc(CN3CCN(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)CC3)nc3ccccc23)c1 |
42,122,342 | C[C@@H](C(=O)Nc1ccc2c(c1)CCC2)N1CCC(NS(C)(=O)=O)CC1 |
68,365,283 | C=C(C)OC(=O)N1CCC[C@H]1c1nc2ccc(Br)cc2[nH]1 |
124,987,640 | CNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1CC(=O)NC1CCCCC1 |
157,413,686 | N[O-].N[O-].N[O-].N[O-].[Ti+4] |
29,023,082 | Cc1ccc(CNc2nc(C)c(-c3ccn(CCN4CCOCC4)n3)s2)o1 |
142,297,234 | C.C=C/C=C(\C=C/C)C(C)c1ccccc1.CC.CC.CC |
56,805,719 | CN(CCC(=O)Nc1sccc1C(N)=O)CCN1CCOCC1 |
57,788,787 | O=C(CCCl)OCCCOC(=O)C1CCC(C(=O)OC2CCC(C(=O)O)CC2)CC1 |
53,067,852 | O=C(Nc1ccc(F)cc1F)c1cc(-c2ccncc2)n(-c2ccccc2)n1 |
68,944,243 | Oc1ccccc1-c1cnc(NC2=COC=C(C3=CC=CCC3)O2)o1 |
166,687,750 | CC(NNOc1ccc(C#N)c(F)c1)(C1=CC=C(Cl)CN1)c1ccc(Cl)c(Cl)c1 |
121,477,954 | Cc1oc2ccc(O)c(CN3CCC3)c2c1C(=O)Nc1ccc(C(F)(F)F)cc1 |
90,133,032 | O=C(O)CC(c1ccc(OC(Cc2ccccc2)c2ccc3cc[nH]c3n2)cc1)c1ccon1 |
104,556,710 | CC(CN)N(C)c1nn(C)c(=O)n(C)c1=O |
2,203,300 | COc1ccc(CC(=O)Nc2ccc(-c3noc(-c4ccc(F)cc4)n3)cc2)cc1 |
75,513,267 | O=C(O)c1cccc(C(=O)N(Cc2ccco2)Cc2ccco2)n1 |
139,294,383 | CC(C)OC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)OC1[C@H]2O[C@@H](n3cnc4c(N(C)C)nc(N)nc43)[C@](C)(O)[C@@]12O |
57,402,661 | CN(C)c1ccc(-c2nc(C(=O)N/N=C/C3CCCCC3)cc3c2[nH]c2ccccc23)cc1 |
89,767,290 | COC(=O)c1cc([C@H]2C[C@H](CCN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)ccc1C |
163,390,613 | CC.CCC(=O)C(CC(C)(C)CC(C)C)NC |
143,271,205 | CC.CCc1ccc(Cl)cc1Cl.[H]/N=C(\N=N\N)c1ccc(C)c(/C=C\C)c1 |
161,426,686 | C=CC(=O)N1C[C@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)[C@@H](O)C1.S.S |
63,108,781 | CCc1ncc(CN)[nH]1 |
88,652,232 | CCN1CCN(C(=O)N[C@@H](C(=O)N[C@]2(NC=O)C(=O)N3C(C(=O)O)=C(C(OC(C)=O)c4ccc(O)c(O)c4)CS[C@@H]32)c2ccccc2)C(=O)C1=O |
90,136,301 | O=C(Oc1ccccc1)C1(C2(C(=O)Oc3ccccc3)c3ccccc3-c3ccccc32)c2ccccc2-c2ccccc21 |
169,820,476 | c1ccc2c(c1)oc1ncc(N(c3ccc4c5ccccc5c5ccccc5c4c3)c3nccc4oc5ccccc5c34)cc12 |
20,276,620 | CCc1ncc(N)c(=O)[nH]1 |
90,130,508 | O=C(Nc1ccc(Cl)c(NC(=O)c2ccccc2)c1)c1ccc(N2CCNS2(=O)=O)cc1 |
167,004,397 | CCC/C(=C\N(C)N)CN1CCN(C)CC1 |
167,274,147 | CCc1cc(N2CCC(N3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc(OC)c1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1 |
170,779,040 | c1ccc(-c2cccc(N(c3ccc4sc5ccccc5c4c3)c3cccc4c3ccc3cc5oc6ccccc6c5cc34)c2)cc1 |
164,829,763 | O=C1C2CCc3ccccc3N2[C@@H](c2ccc([N+](=O)[O-])cc2)N1Nc1ccc([N+](=O)[O-])cc1 |
159,439,262 | CCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=C/C(=N/CC(=O)c5ccc(C(=O)NCCC(C)(C)C)cc5)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.CCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=C/C(=N/CC(=O)c5ccc(C(C)(C)C)cc5)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.CCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=C/C(=N/CC(=O)c5ccc(CC(C)(C)C)cc5)C=C[C@]4... |
140,688,463 | Cc1nc2n(c1C)C1(Oc3ccccc3-2)c2ccccc2Oc2ccccc21.[Ir] |
158,022,708 | C/C=C(\C=C/CO)/C=C/c1cc(O)cc(OC(=O)CCC(=O)OCCOCCOC)c1.CC.Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 |
28,906,080 | CNC(=O)[C@H](C)N1CCNCC1 |
89,384,355 | CS(=O)(=O)c1cccc(-c2ccc(C(/C=C(\N)C(F)(F)F)=N/c3cccc(OCC(=O)N4CCOCC4)c3)s2)c1 |
139,822,515 | CC1(C)C(C(=O)OC(C#N)C#COc2ccccc2)C1(C)C |
99,835,342 | COCCc1noc(CN(C)[C@@H]2CCc3ccccc3NC2=O)n1 |
139,291,741 | C=C/C=C/CCC(=O)C[C@H](O)[C@]1(C)CC(=C)C[C@@]2(C)O[C@H]3C[C@H]4O[C@H]5CC[C@H]6O[C@H]7C=C[C@H]8O[C@H]9[C@H](OS(=O)(=O)O)[C@H](O)[C@@](O)(C[C@@H](O)CO)O[C@@H]9C[C@@H]8O[C@@H]7C[C@]6(C)O[C@@H]5CC[C@H](C)[C@@H]4O[C@@H]3C[C@@H]2O1 |
59,269,842 | C=C(NC)N1CCC[C@H]1C(=O)N1CCC[C@H]1C#N |
160,950,612 | C=C[C@@H]1C[C@]1(CC(=O)C1C[C@@H](Oc2nccc3cccc(OC)c23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1 |
28,560,363 | COc1ccc(OC)c(S(=O)(=O)N[C@H](C)c2ccc(Cl)cc2)c1 |
89,015,320 | CC(=O)C(C[C@H]1CN(c2ccc(-n3cc(Cn4cccn4)nn3)c(F)c2)C(=O)O1)C(=O)OCOC(=O)CNCl |
20,614,632 | CNC(=O)c1ccc(CC(N)C(=O)O)cc1 |
46,970,827 | Cc1cc(C)n(CCCC(=O)N2CCC(CCc3ccccc3F)CC2)c(=O)n1 |
155,643,629 | C[C@H](Cn1cnc2c(N=CN(C)C)ncnc21)OCP(=O)(Cl)Cl |
68,074,008 | COc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(C2=CC=CCC2F)=NC3)cc1C(=O)O |
53,644,265 | COc1cc2ccnc(C=Cc3ccc(F)cc3)c2cc1OC |
41,725,458 | CNC(=O)c1nn(CN(C)Cc2cccc(Cl)c2Cl)c(=O)c2ccccc12 |
68,414,319 | CCN(CC)c1ncc(NS(=O)(=O)CC(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)OC(C)(C)C)n1 |
156,973,912 | CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)CO)[C@@H](O)C[C@H]1O |
90,173,973 | CCO[Si](OC)(OC)c1c(F)c(F)c(F)c(F)c1F |
69,189,791 | CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)C(=O)CC2 |
140,890,428 | Cn1ccc2c(c1=O)C1=C3C(=CN(c4ccc(Cl)cc4)C3CC(C#N)N1)C=C2CS(C)(=O)=O |
69,057,180 | O=C(Nc1ccc(Oc2cccc(Cl)c2)cn1)N[C@@H]1[C@H]2COc3c(F)ccc(F)c3[C@@H]21 |
159,476,117 | CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3cc5ccccc5cc3c3nc5ccccc5n43)cc21.c1cc(-c2ccc3ccccc3c2)cc(-c2ccc3c(c2)c2cc4ccccc4cc2c2nc4ccccc4n32)c1.c1cc(-c2ccc3ccccc3c2)nc(-c2ccc3c(c2)c2cc4ccccc4cc2c2nc4ccccc4n32)c1.c1ccc(-n2c(-c3ccc(-c4ccc5c(c4)c4cc6ccccc6cc4c4nc6ccccc6n54)cc3)nc3ccccc32)cc1 |
160,634,827 | C=S(C)(=O)Cc1nn(C)c2c(-c3ccc(C#CC4(C)COC4)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)cccc12.C=S(C)(=O)Cc1nn(C)c2c(-c3ccc(C#CC4CCOCC4)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)cccc12.C=S(C)(=O)Cc1nn(C)c2c(-c3ccc(C#CCN4CCN(C)CC4)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F... |
97,812,565 | CCCCN(Cc1nc(N)c2ccccc2n1)[C@H]1CCS(=O)(=O)C1 |
86,799,585 | O=S1(=O)CCC(NCC(O)c2ccco2)c2cc(Cl)ccc21 |
54,131,610 | CC1CCCN(CC(C)Cc2ccc(C(C)(C)C)cc2Cl)C1 |
118,312,331 | [N-]=[N+]=NCc1ccc(COc2ccc(F)c(N)n2)cc1 |
92,557,771 | CC(=O)N1CCC[C@@H]1c1ncc2c(n1)CCN(C(=O)Cc1ccc(C)cc1)C2 |
142,490,278 | N#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cccc2cccnc12 |
163,613,013 | C=CC(=O)OCC1CC2C3CC(CCOC(=C)C=O)C(C3)C2C1 |
19,832,461 | NC(=O)C(=O)N(N1CCCC1)N1CCCC1 |
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