CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
165,071,324 | CC1(C)c2ccccc2-c2ccc3ccc4ccc5cc(N(c6ccccc6)c6cccc7oc8ccccc8c67)ccc5c4c3c21.c1ccc(N(c2ccc3c(ccc4ccc5ccc6c7ccccc7sc6c5c43)c2)c2cccc3oc4ccccc4c23)cc1.c1ccc(N(c2ccc3c(ccc4ccc5ccc6c7ccccc7sc6c5c43)c2)c2cccc3sc4ccccc4c23)cc1.c1ccc(N(c2ccc3c(ccc4ccc5ccc6sc7ccccc7c6c5c43)c2)c2cccc3sc4ccccc4c23)cc1 |
71,450,290 | CC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)c(F)c2)CC1 |
130,427,133 | O=C1C(Nc2ccc(-c3nnco3)cc2)=CC(=O)c2ncncc21 |
121,250,133 | CCCCCCCCCCCC(OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1cc2c(c1)OCCO2 |
156,803,351 | C=CC=C.NC1CCCCC1=O |
164,810,363 | CC(=O)Nc1nc(C)c(-c2cc3c(c(N4CCO[C@@H](CO)C4)n2)C(=O)N([C@@H](C)C2CC2)C3)s1 |
69,533,863 | CC1(C)N[C@H](C(N)=O)C(C)(C)S1 |
169,768,523 | CC(C)C(NC(=O)C(CCCC(=O)OC(C)(C)C)NC(=O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O |
91,682,451 | Nc1nnc(-c2ccc3oc(-c4cccc(Br)c4)nc3c2)o1 |
7,068,795 | C[C@H]1O[C@@H]2c3ccccc3C[C@H]2[C@@H](C)O1 |
69,140,903 | N#Cc1cccc(C2CCC(NCCN3CCCC3)CC2)c1 |
157,524,959 | CC[C@H]1S[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](O)[C@@H]1C.CC[C@H]1S[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](O[P+](=O)Oc2ccccc2)[C@@H]1C.CC[C@H]1S[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O.CC[C@H]1S[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O... |
97,031,505 | C[S@+]([O-])c1ccc(CN[C@H]2CCCOc3ccccc32)cc1 |
156,778,850 | CCCOc1nc(-c2cccc([C@H]3COB(O)C3)c2)ccc1OC |
144,327,963 | C=C1c2c(F)cc(C(C)(C)C)cc2C=NN1c1cccc(-c2cc(Nc3ccc(C)cn3)c(=O)n(C)n2)c1C.NC1=CNCC1 |
88,889,906 | C#CC1=CSP(=O)(N(C)C)O1 |
137,039,902 | O=C(Cc1ccccc1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccc(F)s6)nccc5[nH]4)c3n2)c1 |
8,458,177 | CN(Cc1nc2ccccc2s1)C(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCO2 |
95,216,151 | CN1CCC[C@H](CNC(=O)c2ccc(-c3ccn[nH]3)cc2)C1 |
118,255,422 | N/C(=N\O)c1cccc(CCCCCCOCC2CCCCC2)c1 |
25,536,864 | COc1ccc(S(=O)(=O)NC2CC2)cc1NC(=O)c1cc2ccccc2s1 |
118,299,964 | Cc1ccc(OP(=S)(OC[C@@]2(C(F)F)O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2F)Oc2ccc(C)cc2)cc1 |
140,506,827 | O=C(Oc1ccc(-c2cc(=O)c3c(O)cc(O)cc3[nH]2)cc1)c1cccnc1 |
46,272,703 | COc1ccccc1CNC(=O)C1(C)Cn2nc(-c3ccccc3)cc2C(=O)N1c1ccc(C)c(C)c1 |
51,576,110 | COc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC |
23,109,371 | COc1ccc(CN2CCC3(CC2)C(=O)N(CC(C)C)C(=O)N3CCc2ccccc2)c(OC)c1 |
58,139,573 | C/C(Cl)=C\C[C@@H](C/C=C\CC(=O)[C@@H](N)C(C)(C)C)O[Si](C)(C)C(C)(C)C |
95,738,183 | CCN(CC)CCNC(=O)[C@@H]1OCC(=O)N(C)[C@H]1c1ccccc1 |
57,218,670 | COC(=O)c1ccc(CC(C(=O)NS(=O)(=O)c2ccccc2)c2ccc3nsnc3c2)cc1 |
126,401,836 | CCOc1cc(C=NNC(=O)c2[nH]c3c(Cl)cccc3c2-c2ccccc2Cl)ccc1OC(=O)c1ccccc1 |
169,662,646 | CC(=O)N1CC(NC2NC(C(C)C)NC(C(=O)NC[C@H](O)CN3CCc4cc(OCc5cnco5)ccc4C3)C23CCCCCCCC3)C1 |
144,291,530 | C#C.C#C.C#C.C=CC.CC.CC1(C)C(c2ccc(/C=C/C(=O)O)cc2)=CC[C@@]2(C)C1CC[C@@]1(C)C3CC[C@@]4(C(=O)O)CCCC4[C@H]3CCC12 |
161,852,954 | CC(=O)OCOC(=O)C1=C(CSc2ccc3c(c2)C(=O)OC32c3ccc(OC(C)=O)cc3OC3=CC(OC(C)=O)C=CC32)CSC2C(NC(=O)CNC(=O)c3cc4cc(Cl)c(OCOC(C)=O)cc4oc3=O)C(=O)N12.CC(=O)Oc1ccc2c(c1)OC1=CC(OC(C)=O)C=CC1C21OC(=O)c2cc(SCC3=C(C(=O)O)N4C(=O)C(NC(=O)CNC(=O)c5cc6cc(Cl)c(O)cc6oc5=O)C4SC3)ccc21 |
87,506,844 | CC(C)(C)CC(C)(C)c1cccc([Si](O[Si](c2cccc(C(C)(C)CC(C)(C)C)c2C(C)(C)CC(C)(C)C)c2cccc(C(C)(C)CC(C)(C)C)c2C(C)(C)CC(C)(C)C)c2cccc(C(C)(C)CC(C)(C)C)c2C(C)(C)CC(C)(C)C)c1C(C)(C)CC(C)(C)C |
54,319,273 | CC(C)(C)OC(=O)N(c1ccc(O)cc1)S(C)(=O)=O |
158,725,601 | CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CC4CC4[C@H]3CCCCC(F)(F)c3nc4ccc(F)cc4nc3O2)[C@@H]1C=O.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CC4CC4[C@H]3CCCCCc3cc4ccc(OC5CC5)cc4nc3O2)[C@@H]1C=O.C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CC4CC4[C@H]3CCCCC(F)(F)c3nc4ccc(F)cc4nc3O2)[C@@H]1C=O.[... |
58,461,761 | CCC(C)(C)C(=O)O.[CH].[V] |
121,441,393 | Cc1noc(C)c1-c1cc(-c2c(C)noc2C)c2nc(Cl)[nH]c2c1 |
68,900,391 | CCCN1CCCC2(CC(C(=O)O)=NO2)C1 |
59,131,486 | CC(C)(C)[Si](C)(C)Oc1ccc(CC(N)C(=O)OCc2ccccc2)cc1 |
135,907,529 | C[C@H](c1nnc(SCc2nc3ccsc3c(=O)[nH]2)n1-c1ccc(F)cc1)N1CCCCC1 |
154,269,946 | CCOC(=O)C1CCCCC1NC1CCCCCCC1 |
124,200,485 | COC1CCN(C(=O)N2CCN(c3ccc(-c4cc(-c5cnn(C)c5C)cn5ncc(C#N)c45)cn3)CC2)C1 |
11,186,021 | O=C(CCCc1ccccc1)C1=CCCC1C(=O)N1CCCC1 |
54,411,643 | CCCCNS(=O)(=O)c1cccc(OC)c1 |
67,700,107 | CCC(CC)(c1cc(Cl)ccc1C(=O)c1cnoc1C1CC1)P(=O)(O)O |
20,277,491 | CC(C)ON(CO)c1nc(N(CO)CO)nc(N(OC(C)C)OC(C)C)n1 |
166,129,111 | COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4nc(C#N)nc(N5CCOCC5)c4OC)nn(C(=O)OC(C)(C)C)c3c1)C(=O)N2C(=O)OC(C)(C)C |
159,912,565 | CCC(CC)(CC(=O)c1cnn2c1NC(c1ccccc1)CC2(C)C)C(C)C |
98,935,417 | Cc1cccc(/C=C\c2onc(C)c2[N+](=O)[O-])n1 |
141,580,634 | CC[n+]1cc2scc(/C=C\[C@@H]3C[C@H](SC4=C(C(=O)[O-])N5C(=O)[C@H]([C@@H](C)O)[C@H]5[C@H]4C)CN3)n2c1 |
9,945,946 | CCc1cccc(Nc2nccc(Nc3cnc4ccccc4c3)n2)c1 |
68,297,837 | C=CCOC(=O)C(=O)N1C(=O)[C@H]([C@H](O[Si](C)(C)C)C(F)(F)F)[C@H]1[C@H]1CCC[C@H](OC)C1=O |
89,246,426 | C/C(=N\c1cccc(C(=O)N(C)C)c1O)NSN/C=N/C(C)(C)C |
157,365,894 | COC(=O)c1cc2ccncc2cc1F.Fc1cc2cnccc2cc1Br |
155,675,471 | CCCCCC(O)(F)c1ccc(Cl)cc1-c1nn[nH]n1 |
15,672,465 | C=C(C)C(=O)OCCOc1ccc(C(=O)c2ccccc2)c(O)c1 |
169,714,741 | COc1cc(-n2cnc(Nc3nc(N4CCCC4CO)nc4c(OC(C)C)cccc34)c2)cc(OC)c1OC |
57,458,581 | O=C(COc1cc(C(F)(F)F)nn1-c1ccccc1Cl)Nc1cccc(F)c1C(=O)O |
143,847,308 | Cc1ccc(S(=O)(=O)N2CC[C@@H](Oc3ccc(-c4c(C#N)c(N)nc(SCc5ccccc5)c4C#N)cc3)C2)cc1 |
128,968,123 | CCc1nnc2n1CCN(C1CN(c3ccnc(C4CC4)n3)C1)C2 |
89,656,879 | C[C@@H]1CN(c2ccc3cc(-c4cn5cccc(F)c5n4)c(=O)oc3c2)CCN1 |
23,474,196 | CSCC[C@H](NC(=O)Cc1ccccc1)c1nnc2ccccn12 |
138,465,406 | CC/N=C(\C)c1cc(C)cc(CN(C)C2CCCCC2N(C)Cc2cc(C)cc(/C(C)=N/CC)c2O)c1O |
170,715,570 | COc1cc(NC(=O)Cc2ccc(-c3cc(C(C)(C)OS(C)(C)C(C)(C)C)cc(C#N)n3)nc2)ncc1Cl |
66,801,770 | OCC(O)c1cc([C@@H](O)CO)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 |
141,435,515 | COc1cc(C(=O)/C=C/c2nc3ccccc3c(=O)[nH]2)ccc1O |
140,976,036 | CCOC(=O)Cc1ccc(OCCCCCC(N)C(=O)OC(C)(C)C)cc1 |
40,494,955 | CC(C)CCN(C(=O)c1csnn1)[C@H](C(=O)NC1CCCCC1)c1ccncc1 |
142,373,805 | COC(C)(OC)c1ccc(CO)cc1 |
146,380,022 | COCc1cc(C(=O)N2CCC(CC(=O)Nc3cc4c(cc3C(C)=O)OCCO4)CC2)no1 |
16,191,076 | Cn1cnnc1Sc1ccc(CN2CCN(C3CCCC3)C(CCO)C2)o1 |
959,299 | C[C@H](NC[C@@H](O)COc1ccc(Cl)cc1)c1ccccc1 |
126,180,038 | COc1cc(/C=N\NC(=O)C(=O)NCc2ccc(C(C)C)cc2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1 |
118,186,036 | CC(C)(C)c1cc(-c2sc(C(=O)NC3CCOCC3)nc2CC2CCCCC2)nc(C(C)(C)C)n1 |
17,505,554 | O=C(NCC(=O)N1CCC(CCc2ccc(O)cc2)CC1)c1ccc(F)cc1 |
44,890,329 | CCOC(=O)C(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1 |
2,116,727 | C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 |
89,664,949 | CCCCOC(C)C(O)COc1cccc2c1B(O)OC2C[N+](=O)[O-] |
30,575,364 | CC(C)Oc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCOCC2)cc1 |
46,295,113 | COc1cc(C(=O)N2CCC(CC(=O)N3CCCC3)CC2)cc(OC)c1OC |
58,745,728 | COC(=O)c1ccc2c(C3CCCCC3)c(C(O)CO)n(C)c2c1 |
88,722,696 | COc1ccc(F)cc1/C=C/CO/N=C(/C)C(=O)O.COc1ccc(F)cc1/C=C/CON |
155,433,399 | CCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](NC(=O)O)C4)cc(OC)c3n2C)cc2ncccc21 |
51,908,829 | Cc1ccc(-n2cc(CN3CCN(Cc4ccccc4F)[C@H](CCO)C3)cn2)cc1 |
161,656,227 | O=C1C[C@@H](c2ccc(OC(F)F)c(O)c2)CN1.O=C1C[C@H](c2ccc(OC(F)F)c(O)c2)CN1 |
3,236,952 | COc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3cccc4nsnc34)CC2)cc1 |
167,703,504 | COc1ccc(CCc2cnc3nc(-c4ccccc4)c(-c4ccccc4)cc3c2)cc1.Nc1cnc2nc(-c3ccccc3)c(-c3ccccc3)cc2c1 |
58,831,568 | COC1CC(C)C(OC2CC(N)C(O)C(C)O2)C(C)O1 |
87,860,718 | CCCCCCCc1c(CCCCCCC)c(OOC)c(O)c(C(=O)O)c1CCCCCCC |
168,271,251 | [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCCNC(=O)CCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2)cc1 |
170,227,883 | CC1(c2ccccc2)c2ccccc2-c2c(-c3ccc(N(c4ccc(-c5ccc(-c6ccc7ccccc7c6)cc5)cc4)c4cccc(-c5ccc(-c6ccccc6)cc5)c4)cc3)cccc21 |
89,141,068 | C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC=C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1 |
49,672,410 | O=C(CSc1ncc(-c2ccc(Br)cc2)n1-c1cccc(Cl)c1)Nc1cccc(Cl)c1 |
10,975,353 | C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O |
138,512,969 | c1ccc(-c2cc(-c3ccccc3)cc(-c3cc4c(-c5ccccc5)nc5ccccc5c4c4c3oc3ccccc34)c2)cc1 |
166,023,110 | O=Cc1ccccc1OCc1cc(Br)c2occc2c1 |
92,253,815 | Nc1nc2ccc([C@H](O)c3ccccc3)cc2[nH]1 |
118,652,402 | Cc1cc(-c2cccc3ccccc23)cc(-c2nc(Cl)cc(-c3cccc4ccccc34)n2)n1 |
57,271,581 | CCOc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](COS(=O)(=O)c3ccc(C)cc3)O2)cc1 |
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