CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
68,771,719 | CN(CC1CCNC1)c1nc2ccc(N)cc2s1 |
130,397,583 | CC(=O)NCC1(O)CC2CC[C@@H](C1)C2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl |
2,136,205 | Cc1ccc(S(=O)(=O)N(C)CCCC(=O)NC(C)(C)C)cc1 |
159,083,310 | CN(C)CCOC(=O)c1cccc(Cc2cccc(C(=O)OCCN(C)C)c2)c1 |
154,662,069 | CC(C)(O)c1ccc(C[S+](N)[O-])cc1 |
89,791,661 | OCCNCc1ccc(-c2cc3nccc(Oc4ccccc4F)c3s2)cc1 |
88,012,058 | OC(CC(F)(F)F)NC(c1cccc(Oc2ccc(F)cc2)c1)c1cc(C(F)(F)F)ccc1F |
23,042,060 | O=c1oc(-c2c(F)cccc2Cl)nn1-c1cccnc1Cl |
59,605,179 | CN(C)Cc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(S(C)(=O)=O)cc3)CCO4)cc2[nH]1 |
118,577,276 | O=C(O)c1ccc(-c2ccccc2)c(-c2nc(-c3ccc(C(F)(F)F)nc3)cc(C(F)(F)F)n2)c1 |
160,374,918 | CCC(C)(C)C(=O)OCC(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC.CCC(C)(C)C(=O)OCCC(=O)OC1C2CC3C(=O)OC1C3C2 |
156,115,211 | Oc1ccc(-c2ncc3cccc(Cl)c3n2)cc1 |
105,539,861 | Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc4ccc(Br)cc34)s2)n1 |
67,086,915 | Cc1ccc(S(=O)(=O)N2CC3CCNCC32)c(C)c1 |
141,497,549 | Brc1ccccc1C(CI)On1nnc2ccccc21 |
58,752,137 | CC1(C)CN(Cc2csc(-c3ccccc3)n2)[C@H](O)C1Oc1ccc(C#N)c(C(F)(F)F)c1 |
86,701,001 | CC(C)(C)OC(=O)NC(=NCCc1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3O)o1)NC(=O)OC(C)(C)C |
117,647,599 | Cc1ccc2c(C(=O)NC(CNC(=O)OC(C)(C)C)c3c[nH]c4ccc(Cl)cc34)c[nH]c2c1 |
135,902,325 | Nc1cc(=O)[nH]c(S[C@H]2CCc3ccccc3NC2=O)n1 |
125,690,294 | CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 |
145,053,256 | CCOc1cc2nnc(C#N)c(Nc3ccc(OC)c(F)c3)c2cc1NC(=O)/C=C/CCN1CCCC1 |
159,193,615 | CC(=O)c1cc(C)c(C)c(C)c1.CC(=O)c1cc(C)cc(C)c1.CC(=O)c1cc(Cl)ccc1Cl.CC(=O)c1ccc(-c2ccccc2)cc1.CC(=O)c1ccc(C(C)(C)C)cc1.CC(=O)c1ccc(C(C)=O)cc1.CC(=O)c1ccc(C)cc1.CC(=O)c1cccc(C(C)=O)c1.COc1cc(C(C)=O)cc(OC)c1OC.Cc1cc(C)c(C=O)c(C)c1.Oc1ccccc1 |
89,109,388 | COOCc1ccc(C(=O)NCc2ccc([N+](=O)[O-])cc2)c(O)c1O |
57,991,411 | CN(CCN)CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1 |
87,643,172 | CC(C)(C)c1cccc(C2CCC(=NC#N)CC2)c1 |
157,621,175 | C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(=O)OCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)CCCC1(C)C(=O)OC(C)(C)OC1=O.CC(C)(C)CCCC1(C)C(=O)OC(C)(C)OC1=O.CC(C)(C)CCCS(=O)(=O)C(F)(F)F.CC(C)(C)CCCS(=O)(=O)C(F)(F)F.CC(C)(C)CCCS(=O)(=O)c1ccccc1.CC(C)(C)CCCS(=O)(=O)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1cccc... |
40,554,871 | N#CC[C@H](CNC(=O)c1ccccc1Cl)OC(=O)c1cccc(C(F)(F)F)c1 |
93,433,883 | CCN(CC(=O)O)C(=O)[C@H]1CCCO[C@H]1c1ccccc1 |
167,085,670 | CO/C(Cl)=C\N=C=C(C)F |
71,897,925 | FC(F)(F)c1cc(NCCc2nnc3n2CCC3)c2ccccc2n1 |
155,366,023 | N/C(=C1/CCN(CC2CC2)C/C1=N\C(=O)c1c(Cl)cccc1C1(C(F)(F)F)CC1)c1ccc(C(=O)O)cc1F |
53,023,691 | CC(=O)Nc1ccc(C(=O)N2CCC(N3CCN(Cc4ccc(C)cc4)C(=O)C3=O)CC2)cc1 |
157,277,245 | [O-2].[O-2].[O-2].[O-2].[O-2].[SiH8+4].[Ti+4].[Zn+2] |
123,741,914 | CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])CC(=O)c1ccc(C(C)C)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1 |
117,666,884 | CCc1nc(C(N)=O)c(Nc2ccc(N3CCOCC3)cc2C)nc1Oc1cccc([N+](=O)[O-])c1 |
160,244,863 | CC.CC(C)(N)C(=O)C[C@H](COCc1ccccc1)C(=O)N[C@H](CC1=CCc2ccccc21)c1ncc(-c2ccccc2)[nH]1.O=C(C[C@H](COCc1ccccc1)C(=O)N[C@H](CC1=CCc2ccccc21)c1ncc(-c2ccccc2)[nH]1)OCC1c2ccccc2-c2ccccc21 |
121,502,409 | O=C(c1cccc(-c2ccc(CCO)cc2)c1)N(Cc1ccncc1)C1CC1 |
155,801,544 | CC1CCCCC1N(Cc1ccccc1)[S+](=O)([O-])c1ccc([S+](=O)([O-])N(C)C)cc1 |
16,637,745 | COc1ccc2c(c1OC)CCNC2=O |
142,576,279 | Nc1nc2c(s1)CN(C(=O)c1cc3cccc(Br)c3[nH]1)CC2 |
70,276,983 | O=C1Nc2ccc(O)cc2C1=CC1CCC(O)c2cccc(O)c21 |
88,495,709 | CCCCCCCCCCCCCCCCCC[N+]1(C[N+]2=CCOC=C2)CCCC1=O |
95,554,286 | Cc1ccc(-c2ccnc(N(C)C[C@@H]3CCCO3)n2)c(C)n1 |
94,072,085 | COc1ccc(C(N)=O)cc1NS(=O)(=O)N(C)C |
91,303,296 | C=Cc1ccc(C23CC4CC(CC(c5cccc(C67CC8CC(C6)CC(c6ccc(C=C)cc6C=C)(C8)C7)c5)(C4)C2)C3)c(C=C)c1 |
170,304,236 | CC1(C)c2ccccc2-c2ccc(-c3ccc(N(c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c4ccccc4-c4cccc5cccc(-c6ccccc6)c45)cc3)cc21 |
70,712,427 | CCn1nc(C)c(CNC(=O)c2cn(CCC3CCCCN3)nn2)c1C |
158,378,626 | CCC(=O)CCC(=O)Nc1cccc([C@@H](CCc2ccc(OC)c(OC)c2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)CC)c1 |
7,269,211 | O=C1C[C@H](c2cccc(O)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 |
72,898,624 | COc1coc(CN2CC[C@@]3(O)CCN(S(C)(=O)=O)C[C@H]3C2)cc1=O |
140,237,306 | Cc1nc(CC(=O)Nc2cc(Br)cc3nn(C4CCCCO4)cc23)cs1 |
23,455,311 | CC(C)Cn1c(=O)n(C)c(=O)c2c1ncn2COC(=O)CN1CCCCC1 |
142,508,774 | CN(CCC(Oc1cccc(B2OC(C)(C)C(C)(C)O2)c1)c1cccs1)C(=O)OCC[Si](C)(C)C |
89,522,270 | N#Cc1cncc(-c2cccc(C3(C4CC4)N=C(N)COC3C(F)(F)F)c2)c1 |
132,198,579 | CCC(C)(N)/C=C/C=C\C=C\F |
67,930,621 | C=C.C=C.C=C.O=C1OCCO1 |
118,377,601 | CCn1ncc(-c2nc3c(SC4CCN(c5ncnc6sccc56)C4)ncnc3n2C)c1C |
46,890,391 | CC(C)Oc1ccccc1CC(c1ccccc1)N1CCNCC1 |
30,699,267 | Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@H](C)CCC(C)C)cc1 |
68,248,423 | CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc5c(c4)C(C)(C)c4cccc6c4N5c4ccccc4C6(C)C)c3cc21 |
100,767,277 | Cn1cc(NC(=O)N2CCC[C@@H](c3ccnc(N)n3)C2)cn1 |
142,286,262 | [H]/N=C/c1cc(C#Cc2c(F)cc(-c3ccc(C(=O)OC)cc3S)c(N=O)c2F)cnc1N |
155,299,790 | N#Cc1ccc(C2C=C(n3c4c(c5ccc6c7ccccc7oc6c53)CC=CC=C4)C=CC2)cc1-n1c2ccccc2c2ccccc21 |
157,747,105 | NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)[C@H]2CCOC2)c2ccccc12.NC(=O)c1nn(CC(=O)O)c2ccccc12.N[C@H]1CCOC1.O=C(CCl)CCc1cccc(Cl)c1F.O=C(CN[C@H]1CCOC1)NCc1cccc(Cl)c1F.O=COO |
89,529,124 | C=CC1([C@H](NC(=O)OC(C)(C)C)C(=O)N2C(C)[C@@H](C)C[C@H]2C#N)CCC1 |
118,783,973 | COc1ccc(OCCCN)c(C(=O)NCc2nc(C)c(C)s2)c1 |
129,452,022 | Cc1ccc2c(c1)NC[C@@H](CC[C@@H](N)C(=O)O)C2 |
160,756,421 | Cl.N.N.N.N.O=P(O)(O)O |
142,390,369 | C=C(c1c(F)ccc(O)c1F)c1c[nH]c2ncc(-c3ccncc3)cc12.CC.CC1CCN(C)C1.CN |
126,314,881 | C=CCn1c(C)c(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c2ccccc21 |
121,555,213 | CCc1c(NCc2coc3ccccc23)nnn1CCc1ccc(OC)cc1 |
161,157,067 | C.CC(=O)SCCCN(C)C(=O)OC(C)(C)C.CNCCCSC(C)=O |
157,332,312 | CC(=O)Oc1cccc(-c2ccc(S(=O)(=O)O)cc2)c1.CC(=O)Oc1cccc(-c2ccccc2)c1.OOOC(=S)I.Oc1cccc(-c2ccccc2)c1 |
161,964,933 | CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4)cc3)cc21.c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4cc(N(c6ccc(-c7ccccc7)cc6)c6ccc(-c7ccccc7)cc6)ccc4-5)cc3)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)c... |
67,517,730 | C=CN1Cc2c(Br)cccc2C1=O |
10,114,448 | BrC1=CN2C(=NC(c3ccccn3)CC2c2ccccc2)C(Br)=C1 |
87,192,803 | CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)N(Cc1ccncc1)C(=O)O)S(=O)(=O)c1ccc(/C=N/O)cc1 |
169,242,356 | O=Cc1cc2c(cc1C(=O)O)CCOC21CCN(C(=O)OCc2ccccc2)CC1 |
140,974,229 | CSc1nccc2cn[nH]c12 |
9,550,382 | COc1ccc(C2=NOC(C(=O)NCc3cccs3)C2)cc1 |
75,615,861 | CN1CCC(c2nc3c(C(N)=O)cccc3[nH]2)C1 |
158,099,396 | CC[C@@H]1O[C@H](O[C@H]2[C@H](O[C@H](CC[C@@H](C)C3CC[C@@]4(C)C5CC=C6C(CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C6(C)C)[C@]5(C)C(=O)C[C@]34C)C(C)(C)O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O.C[C@@H]1[C@@H](O)[C@H](OC[C@H]2O[C@@H](O[C@H](CC[C@@H](C)C3CC[C@@]4(... |
25,659,381 | Cc1cc(S(=O)(=O)N2CCN([C@@H](C)C(=O)NC3CCCCC3)CC2)ccc1Br |
139,457,033 | NSc1ccc(C(=O)N2CC3CN(C(=O)c4cnc(OC5CCOCC5)c(C5CC5)c4)CC3C2)nc1 |
139,906,696 | O=C(CC1c2ccccc2-c2ccccc21)N1CCC(CNCCCCNCC2CCCCC2)CC1 |
165,058,847 | c1ccc2c(c1)Sc1ccccc1C21c2ccccc2-c2ccc(N(c3ccc4c5ccccc5n(-c5ccc6c(c5)oc5ccccc56)c4c3)c3cccc4ccccc34)c3cccc1c23.c1ccc2c(c1)Sc1ccccc1C21c2ccccc2-c2ccc(N(c3ccc4c5ccccc5n(-c5ccc6sc7ccccc7c6c5)c4c3)c3cccc4ccccc34)c3cccc1c23.c1ccc2c(c1)Sc1ccccc1C21c2ccccc2-c2ccc(N(c3ccc4c5ccccc5n(-c5cccc6ccccc56)c4c3)c3cccc4oc5ccccc5c34)c3ccc... |
145,467,401 | CC[C@H]1OC(=O)[C@H](C)[C@@H](C2C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn([C@H](CF)[C@H](OC)c4ccc(-c5cnc(N)nc5)cc4)nn3)[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |
76,314,387 | C=CCOc1nc(-c2ccccn2)cc(-c2ccc(Cl)cc2)c1C#N |
156,980,474 | CCCCC/C=C\C[C@@H](O)[C@H](O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCC/C=C\CCCCCCCC |
160,372,308 | C1CCC2(CC1)OCCO2.CC(C)C.CC(C)C.CC(C)C.CC(C)C.O=C1CCc2ccccc21.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2 |
58,233,900 | Nc1ncc(-c2nc(N3CCOCC3)c3cc(CN4CCN(CCO)CC4)sc3n2)cn1 |
170,109,554 | CO[C@H]1COCC[C@H]1NC1CCN(C(=O)c2ncnc(NCC3CCC[C@@H](c4ccc(Cl)cc4)O3)c2C)CC1 |
87,920,338 | CCOP(=O)(O)NP(=O)(CCN(C/C(C)=C/CC1=C(CC)C(C)=C2COC(=O)C2C1(O)OCC[Si](C)(C)C)S(C)(=O)=O)Oc1ccccc1 |
129,214,531 | O=C(Cc1cc(Nc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1F)NCO |
153,290,740 | CCN(CC)Cc1cc(Cl)cc2c1nc(N1CCNCC1)n2Cc1ccc(F)c(Cl)c1 |
12,834,059 | CSc1ccc(C(NC(=O)OC(C)(C)C)C(=O)NC2C(=O)N3C(C(=O)OCC(Cl)(Cl)Cl)=CC(C)S[C@H]23)cc1 |
23,041,010 | CCCCCCCCCCc1cnc(-c2ccc(CC(=O)C3CCC(C)CC3=O)cc2)nc1 |
170,360,843 | CSC1CCC(Cc2ccc(Cl)cc2)N(C2CCC(c3ncc(C)o3)CC2)C1 |
92,595,372 | Cc1c(S(=O)(=O)N2CCC(c3nnc4n3CCCCC4)CC2)cnn1C |
134,580,106 | OCCCn1nnc(-c2ccc(C3=C(c4ccccc4)CCc4cc(OCc5ccccc5)ccc43)cc2)n1 |
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