CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
144,425,625 | C#CC(O/C(C)=C\C)C(=O)C1CCc2cc(OCc3ccccc3)ccc2C1 |
70,168,264 | O=C(Nc1ccc(-c2oc(-c3ccccc3)nc2C(=O)N(Cc2ccccc2)C(F)(F)F)cc1)c1cccnc1 |
138,676,587 | C=CCSC1CCC(=O)CC1 |
157,137,543 | CCC(C)C(NC(=O)c1cn(C)nc1-c1ccccc1)C(=O)C(N)=O.CCC(NC(=O)c1cn(C)nc1-c1ccccc1)C(=O)C(N)=O.COCCOCCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C)nc1-c1ccccc1.Cc1cc(C)cc(CC(NC(=O)c2cn(C)nc2-c2ccccc2)C(=O)C(N)=O)c1.Cn1cc(C(=O)NCC(=O)C(=O)NCc2ncco2)c(-c2ccccc2)n1.O=CC(Cc1ccccc1)NC(=O)c1cn(C2CC2)nc1-c1ccccc1.c1ccccc1 |
71,874,565 | NC(=O)c1cccc(NC(=O)c2ccn(-c3ccccc3F)n2)n1 |
118,984,368 | O=PO.O=PO.O=PO.[Al+3] |
20,735,422 | CCC(CC)Nc1ccccc1OC(F)(F)F |
129,165,564 | O=c1cc2n(cc1O)CCN(Cc1ccc(C(F)(F)F)cc1)C2 |
141,214,457 | CC1(C)C2CCC1(C)C(O)(NCCNCC(c1ccccc1)c1ccccc1)C2 |
110,110,631 | CCC(CC)C(=O)N1CCC(c2nccnc2-c2ncc[nH]2)CC1 |
169,997,285 | Cc1cc(C)c(-c2cc([C@@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n3cc(CCN(C)C)c(C(F)(F)F)cc3=O)cc3nccn23)c(C)c1 |
2,334,934 | Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2ccc(Cl)cc2)cc1 |
126,577,686 | N#Cc1cccc(-c2cccc3c2sc2c3ccc3c4ccccc4n(-c4ccccc4)c32)c1-n1c2ccccc2c2ccccc21 |
117,900,771 | C[C@H](Nc1nc(Nc2cnccn2)cc(-c2cccnc2)n1)C1=CC[C@@H](F)C=C1 |
54,448,103 | N#Cc1c(CCl)nc(Cl)c(Cl)c1Cl |
145,044,656 | C=N.CC=C(N/C(=C\C)C(=O)NCCCNCc1ccccc1)C(C)C |
143,256,690 | CCCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(C(=O)NC)c3)cc2)n(-c2ccc3[nH]c(=O)ccc3c2)n1 |
91,225,034 | C[S+]([O-])c1c(C=O)nn(-c2ncc(C(F)(F)F)cc2Cl)c1N |
89,671,001 | CCCN1CCN(c2ccc3cc(-c4cn5cc(Cl)cnc5n4)c(=O)oc3c2)CC1 |
67,048,143 | COC(=O)N[C@H](C(=O)N1CC(C)CC1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5C[C@H](C)CN5C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]4)cc3)cc2)[nH]1)C(C)C |
89,429,725 | CCCCOc1ccc(-c2ccc(COc3ccc(-c4ccc(OCC)cc4F)cc3)c(F)c2F)cc1 |
156,822,879 | O=C1NC(=O)C(CCC(=O)N2Cc3ccc(C(F)F)cc3C2)N1 |
68,131,994 | COC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)C(OC(N)=O)=CS[C@@H]21 |
140,205,890 | C=Cc1cc(C(c2ccc(N)c(C=C)c2)(C(F)(F)F)C(F)(F)F)ccc1N |
153,340,470 | CC(=O)N[C@H]1[C@H](OCCCNC(=O)OCC2c3ccccc3-c3ccccc32)O[C@H](CO)[C@H](O)[C@@H]1O |
59,535,479 | CCOC(CNCC(=O)OC)OCC |
141,205,768 | Cc1ccc2cc(-n3ccc(C(C)C)n3)ccc2n1 |
1,018,339 | CCOC(=O)C1=C(C)N=c2sc(=Cc3cccnc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 |
140,636,311 | O=C(NC1CCC2O[C@H](CO)CN(S(=O)(=O)C3CCC(Cl)CC3)C2C1)C1C(Cl)CCCC1Cl |
99,928,671 | O=C([C@H]1CCOC1)N1CCC(N(C2CC2)S(=O)(=O)c2ccccc2)CC1 |
110,140,812 | COc1ccccc1-c1cc(C(=O)N2CCC[C@H]3NCCC[C@@]32C)[nH]n1 |
140,694,244 | COc1nc2ccccc2cc1-c1cnc([C@@H](C(=O)N(C)CCCCCCC(N)=O)c2csc(-c3ccccc3)n2)[nH]1 |
138,487,691 | Cc1cc(Oc2ccc(C(=O)NCC(=O)N3[C@H](c4cccc(Cl)c4)CC[C@@H]3C(C)(C)C#N)nc2C)c(=O)[nH]n1 |
54,571,029 | O=C(Nc1ccncn1)c1cc2c(OCCC3CCCCN3)c(-c3ccc(Cl)s3)c(=O)[nH]c2cc1Cl |
145,788,069 | CO[Si](C)(CC(C)N)OCCCN |
57,785,899 | CCCOc1ccc(N2CCCn3c2nc2c(Cl)ccc(C(OC(F)F)C(F)(F)F)c23)c(C)n1 |
170,622,742 | CC(C)[C@](C)(F)c1cc(C(F)(F)C(F)(F)F)c2ccc3nc(-c4nnco4)cn3c2n1 |
69,316,639 | CC(=O)c1cc(F)ccc1-c1ccccc1C(N)=O |
44,330,892 | C[C@@]12CCCC1C1CCC3=CC(=O)C=C[C@]3(C)C1CC2 |
92,541,809 | O=C1CCCN1c1cccc(NC(=S)Nc2ccc(Cl)cc2)c1 |
22,171,834 | C=Cc1ccccc1[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C |
126,741,263 | C[C@@H]1CC[C@@H](C)N1Cc1sc(N)nc1-c1cc(F)cc(C(F)(F)F)c1 |
144,761,668 | CN(C)C1S/C(=c2/s/c(=c3/s/c(=C4/S/C(=C5/SC(C(C)(C)C)C6=C5OCCO6)C5OCCOC45)c4c3OCCO4)c3c2OCCO3)C2=C1OCCC2 |
122,513,137 | Cc1c(F)c(OC(C)C)c(F)c(F)c1S(=O)(=O)c1cc(C(N)=O)c(NC(=O)C(C)(C)O)s1 |
51,942,700 | C[C@@H]1CCN(C(=O)CCc2ccc(C#N)cc2)[C@@H]2CCCC[C@H]12 |
170,092,183 | CCOC(=O)c1cc2nc(-c3ccccc3)cc(-c3ncccn3)n2n1 |
159,516,236 | C.C.CC(C)C1=Cc2ccccc2O[C@H]1C.CC(C)c1ccccc1 |
87,068,059 | Cc1ccccc1C1=C(O)c2nonc2N(CC(F)F)S1(=O)=O |
153,939,237 | O=C1CC(c2ccc3c(ccn3-c3cccc(F)c3)c2)C(=O)N1Cc1ccccc1 |
118,454,160 | COC(=O)c1ccc(CN2CC(C)CC2=O)c(Oc2ccc(-c3ccc(C(C)C)nn3)cc2)c1 |
92,170,881 | CC[C@@](SCC(N)=O)(C(N)=O)C(C)C |
117,956,801 | COC(=O)c1c(-c2cnc(C)cn2)cnn1C |
118,207,474 | COc1ccc(C2CCN(C(=O)O)CC2=O)cc1 |
170,200,831 | COc1cc(N2CCC(N3CCN(C)CC3)CC2)c2cc1Nc1ncc(Br)c(n1)Nc1ccc(cc1N(C)S(C)(=O)=O)OCCCCO2 |
88,034,826 | CCC1(CC)C[C@H](N)CN(C2(c3c(F)cn4c(=O)c(C(=O)O)ccc4c3C)CC2)C1 |
145,859,629 | CCc1ccc2c(c1)[cH-]c1cc(CC)ccc12.Cc1ccc2c(C)c[cH-]c2c1.[Zr+2]=C(c1ccccc1)c1ccccc1 |
67,102,968 | CCOP(=O)(OCC)Oc1cc(S(=O)(=O)NCC(=O)O)ccc1OC |
169,188,339 | C=C(/C=C\C(C)=C/C)OCC(CCC)CCC.C=C(C)C.C=C1/C(=C\CC)C=C(c2c(C)cccc2Cl)C(=O)CC1C.CC.CC |
122,520,634 | CCCOC(=O)n1ccc2c(F)c(OCC)cc(F)c21 |
19,696,324 | OC1CCc2cc3ccccc3n2C1 |
163,516,310 | C/C=N/C1(C)C(COCC2C(CO)OC(COCC3C(CO)OC(COCC4C(CO)OC(COC)C(C)(N)C4O)C(C)(/N=C/C)C3O)C(C)(N)C2O)OC(CO)C(CC)C1O |
161,630,310 | C.C.CC(C)C1CC(C(C)C)C1 |
92,378,300 | CCN1CCC[C@H]1CNC(=O)[C@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(Cl)cc1 |
16,679,257 | Nc1nccn2c(C3CCC3)nc(-c3cc4cccnc4[nH]3)c12 |
165,077,384 | CCC[Si]1(C)O[Si](C)(C)O[Si](C)(CCCOCC2CO2)O[Si](C)(CCCOCC2CO2)O1.C[Si]1(C)O[Si](C)(C)O[Si](C)(CCCOCC2CO2)O[Si](C)(CCCOCC2CO2)O1.C[Si]1(C)O[Si](C)(CCCOCC2CO2)O[Si](C)(CCCOCC2CO2)O[Si](C)(CCCOCC2CO2)O1.C[Si]1(CCCOCC2CO2)O[Si](C)(CCCOCC2CO2)O[Si](C)(CCCOCC2CO2)O[Si](C)(CCCOCC2CO2)O1 |
162,532,638 | O=S(=O)(Oc1c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)ccc2ccccc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
136,954,686 | Cc1cccc(-c2ccc(Cn3nc4c(c3Sc3ccccn3)c(=O)nc3n4[C@H]4CCC[C@H]4N3)cc2)n1 |
40,439,341 | CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(C)c1 |
144,528,921 | ON(O)C1=CC=CC(C2Nc3cccc4cccc(c34)N2)C1 |
122,462,350 | CCc1cccc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c1 |
161,132,148 | C=C(CCCCCCCCCCCOc1ccc(C(=O)O)cc1)N[C@@H](CCC(=O)N[C@@H](CO)C(=O)C[C@@H](CO)C(=O)NCC(=O)C[C@@H](CO)C(=O)N[C@@H](CO)C(=O)CCC(=O)NCCCC[C@H](NCC(=O)C(C)(C)CC(=O)CCc1cnc[nH]1)C(=O)CC[C@@H](CCCCNC(=O)CNC(=O)[C@H](CO)CC(=O)[C@H](CO)NC(=O)CCC(=O)[C@H](CO)NC(=O)[C@H](CO)CC(=O)CC[C@H](NC(=O)CCCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)C(... |
59,746,745 | CCc1ccc2oc(=O)c(C(C(=O)OCCO)c3c(O)c4cc(CC)ccc4oc3=O)c(O)c2c1 |
87,460,622 | CC(=O)NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)CC(=O)NC[C@H](S)C2CCCCC2)c(F)c1 |
155,558,253 | CCCCCCCCN1CCN(C(=O)Nc2ccc(OS(N)(=O)=O)cc2)CC1 |
156,355,304 | CC(C)(C)c1ccc2c(c1)c1ccc(-c3ccccc3)cc1n2-c1cc(C#N)cc(-n2c3ccc(C(C)(C)C)cc3c3ccc(-c4ccccc4)cc32)c1F |
57,539,894 | c1ccc(-c2cc(-c3ccc(-c4ccc5cc(-c6ccccc6)ccc5c4)cc3)cc(-c3ccc4ccccc4c3)c2)cc1 |
24,725,545 | O=C(c1ccc(Cl)c(F)c1)c1ccccc1CN1CC=CC1 |
70,261,099 | CCSCCO[Sn](Br)(Br)c1ccccc1C(C)N |
170,098,675 | N#Cc1ccc(-c2ccc(CCCCCCCCCc3ccc(-c4ccc(C#N)c(F)c4F)cc3)cc2)c(F)c1F |
166,541,007 | CCOC(=O)c1cn(-c2ccc3nc(N4CCC[C@@H]4COC)oc3c2)c(-c2ccc(N3CCCC3)c(C#N)c2)cc1=O |
157,678,824 | Cc1cc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](C)C4)c(C)cn3n2)c(Cl)nn1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc(Cl)c(O)c3)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3nonc3NCCO)cc2nc1N1CC[C@H](C)C1 |
66,944,686 | CCC(C)N[C@@](Cc1ccc(OC(=O)OCCC(C)C)c(OC(=O)OCCC(C)C)c1)(OC(=O)C1CCCCC1)C(=O)O |
156,504,193 | NCCc1cc(OCc2ccccc2)cc(C(F)(F)F)c1 |
162,226,161 | CCOC(=O)CBr.CCOC(=O)CNc1ccc(OC)nc1NC1CCN(C(=O)OC(C)(C)C)CC1.COc1ccc(N)c(NC2CCN(C(=O)OC(C)(C)C)CC2)n1 |
145,388,588 | C#CC(=C)/C=C\C(=C)C(C)C |
1,298,046 | CCc1ccccc1N1C(=O)c2ccc(C(=O)OCc3ccccc3)cc2C1=O |
126,136,760 | CCOc1ccc(N2C(=O)/C(=C/c3cn(Cc4ccc(Br)cc4)c4c(CC)cccc34)NC2=S)cc1 |
88,492,253 | CCC(C)S(C)(C)C(=O)O |
130,266,431 | C=C/C=C\c1c(C)c2cc3c4ccccc4n(-c4nc(-c5cccc6ccccc56)nc5ccccc45)c3c3c4ccc5ccccc5c4n1c23 |
153,898,421 | CCN1N=C2CCN(C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)C(C)(C)NC(=O)O)CC2(Cc2ccccc2)C1=O |
91,607,665 | O=C(O)C1C2C=CC(C2)C1c1cc([N+](=O)[O-])ccc1Cl |
13,615,484 | CCC(=O)c1cc2c(cc1C(=O)CC)OCCOCCOCCO2 |
160,775,409 | CC1(C)COC(=O)C1OC(=O)C(F)(F)SOOO.CC1(OC(=O)C(F)(F)SOOO)CCCOC1=O.CC1(OC(=O)C(F)(F)SOOO)CCOC1=O.CC1CCC(OC(=O)C(F)(F)SOOO)C(=O)O1.CC1OC(=O)CC1OC(=O)C(F)(F)SOOO.O=C1CC(OC(=O)C(F)(F)SOOO)CO1.O=C1CCC(COC(=O)C(F)(F)SOOO)O1.O=C1OCC(O)C1OC(=O)C(F)(F)SOOO.O=C1OCC(OC(=O)C(F)(F)SOOO)C1O.O=C1OCCCC1OC(=O)C(F)(F)SOOO |
11,156,985 | O=C(O)[C@H]1O[C@@H](Oc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H]1O |
57,102,348 | CCCC(=O)Oc1cccc(C(=O)OCC)c1F |
125,628,975 | CS(=O)(=O)N(CC(=O)N1CCC(Cc2ccccc2)CC1)Cc1ccc(Br)cc1 |
78,887,352 | CNC(=O)c1ccc(OC)c(NC(=O)CCCOc2ccc(F)cc2)c1 |
44,307,270 | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4ncccc43)CS[C@H]12)c1csc(N)n1 |
95,354,591 | COC[C@H](C)NC(=O)/C(C#N)=C\c1ccc(C(=O)O)cc1 |
93,033,229 | CC(C)[C@@H]1SC[C@@H](C(=O)O)N1C(=O)c1ccccc1Cl |
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