CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
167,124,010 | c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4oc4ccc6nc(-c7ccc8sc9ccccc9c8c7)oc6c45)cc3)n2)cc1 |
124,088,524 | CC1(c2ccc(C(F)(F)F)nn2)CCc2nc(Cl)ccc2C1=O |
157,363,884 | C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CCC[C@H](OC)C3)[C@H](C)[C@@H](OC(C)=O)CC1=O)[C@H](C)C[C@@H]2OC.OOOOOONOOOOOO.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][... |
88,168,346 | C=CCP(C)(O)(O)O |
24,216,257 | COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C#N)nc2-c2ccc(OC)cc2)cc1 |
95,809,851 | CN(C)C(=O)CN1CCC[C@H](c2cccc(-c3ccccc3F)n2)C1 |
166,831,617 | O=C(O)CCOCCOCCNC1OC1/C=C(/Br)C(=O)O |
170,370,266 | COc1cccc(-n2c3ccccc3c3ccccc32)c1-c1ccc(-c2nc(-c3cccc4c3oc3ccccc34)nc(-n3c4ccccc4c4ccccc43)n2)cc1 |
163,435,611 | CNC(C)(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C[C@@H]1C=Nc2ccccc21)NC(C)=O |
126,414,141 | C=CCOc1c(Br)cc(Cl)cc1C=NN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1 |
67,440,022 | CC(C)(C)OC(=O)COc1cc(C#N)ccc1Oc1ccc2c(c1)COB2O |
66,710,713 | CS(=O)(=O)c1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(F)cc5)CC4)cn3)CC2)cc1 |
167,220,836 | CC(c1ccc(C(C)(C)O)nc1)N1C[C@@H](C)n2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(C#N)c1)[C@H](C)C3 |
17,247,700 | Cc1cc(C)cc(NS(=O)(=O)c2cc(C)n(S(=O)(=O)c3ccccc3)c2C)c1 |
6,240,690 | N#C/C(=C\c1c(F)cccc1Cl)c1ccc(C(=O)O)cc1 |
86,603,322 | CC(C)(C)OC(=O)N1CCN(Cc2cccc(-c3ccnc(Cl)n3)c2)C(C#N)C1 |
117,603,996 | CCCC(CCC)COC[C@@H](C=O)NP(=O)(O)OCCNC(=O)OC(C)(C)C.[Fm] |
159,129,657 | CCCS(=O)(=O)c1ccc(-c2ccccc2)c(NC(=O)Nc2nccc(C)n2)c1 |
68,259,222 | CCCc1ccc(-c2ccc(C(C)c3ccc4c(c3F)OC(=O)C(C)C4)cc2)cc1 |
78,320,074 | COc1cccc(C(=O)CCC(=O)c2ccc3c(c2)OCCO3)c1 |
161,294,540 | CNc1nc2ccccc2n1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1.FC(F)(F)Oc1ccc(Nc2cncc(-c3c(C(F)(F)F)nn4ccccc34)n2)cc1.FC(F)(F)c1ccc(Nc2cncc(-c3c(C(F)(F)F)nn4ccccc34)n2)cc1.Nc1ccc(Nc2cncc(-c3c(C(F)(F)F)nc4ccccn34)n2)cc1.O=[N+]([O-])c1ccc(Nc2cncc(-c3c(C(F)(F)F)nc4ccccn34)n2)cc1 |
95,063,436 | CC[C@@H](C)NC(=O)CSc1nc2c(C)nn(CC)c2c(=O)n1Cc1ccc(C)cc1 |
68,780,931 | CC(C)(C)N(CC1(COc2cncc(-c3cccc(Cl)c3)c2)CC1)C(=O)O |
139,349,395 | O=C(O)c1cc(OC2CCC(O)C2)ccn1 |
160,765,444 | C=C(CCCCC)C(C1CCCCC1)C(C(=C)c1ccccc1)C(C)(C)C |
58,791,343 | CCCCCOc1ccc(Nc2nc(CN3CCC(CO)CC3)cs2)cc1C(F)(F)F |
166,513,191 | CN(C)Cc1ccc(NC=O)c(OC2CC2)c1 |
57,762,817 | O=C1CCCN1c1ccc(Cn2nc(C(F)(F)F)c3c2CCCC3)cc1 |
68,478,115 | C=CC[C@H](CC(=O)N1CCOCC1)C(=O)O |
68,002,547 | O=C(O)c1ccc(NS(=O)(=O)c2sc(Br)cc2Br)cc1O |
88,622,484 | O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1CC(=S)OCCCl |
59,043,391 | C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3C(C)/C=C2\CCC(=O)C2(C)O)C[C@@H](O)C[C@@H]1O |
816,367 | Fc1ccccc1NCn1nc(-c2ccccc2Cl)oc1=S |
88,489,349 | FNC(=S)N(Oc1ccccc1)c1ccccc1 |
70,497,950 | BrC(Br)C(Br)Br.Nc1ccccc1 |
169,921,779 | CC(C)C1c2ccccc2OC[C@@H]1O |
146,428,484 | Cn1c2cc3c(cc2c2c4c5ccccc5n(-c5ccccc5)c4ccc21)oc1ccccc13 |
71,314,375 | CC(C)(C)NC(=O)N[C@H](C(=O)OCc1ccccc1)C(C)(C)C |
68,531,233 | O=C(c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(Cl)c(Cl)c2)cc1)N1CCN(CCN2CCOCC2)CC1 |
40,777,689 | COc1ccc(-n2nc(C)c([C@H]3C=C[C@@H](OC(=O)Nc4ccc(Br)cc4)C3)c2C)cc1 |
130,400,487 | CC[C@@H]1CNS(=O)(=O)N(c2ccc3c(C#N)nccc3c2)C1 |
131,976,789 | CC(CO)(COC=O)NC(=O)NCCc1ccccn1 |
169,140,759 | CC1C=NC(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)C1 |
156,366,159 | O=C(O)c1ccc2nc(CN3CC[C@@H](Nc4cccc(OCc5ccc(Cl)cc5F)n4)C3)n(C[C@@H]3CCO3)c2n1 |
141,387,031 | C=CC(=O)OCCc1c(C)cccc1C(C)(C)Br |
57,046,932 | CC(CO)C(=O)c1ccc(OCCO)cc1 |
140,411,800 | CCCCCCCCCCSC(CCCCCCCCC)CCOC(C)COP(=O)(O)C(=O)OC(C)C |
59,167,085 | Cc1ccc(-c2sc(-c3ccc(C)cc3C)cc2-c2ccc(C)cc2C)cc1 |
19,842,373 | CCN(CC)CCOc1ccc(C2(c3ccccc3)C(Br)(Br)C2(CC)c2ccccc2)cc1 |
67,113,700 | COC(=O)c1ccc(OC(C)COC(C)(C)C)c(Cl)c1 |
140,106,350 | CNC(=O)Cc1cnc(N2CCC(c3ccc4c(c3)CCN(C3CCCC3)CC4)CC2)cn1 |
97,614,446 | COc1cc(Br)ccc1CCCN1CCO[C@@H](CO)C1 |
86,735,768 | CN(CBr)S(=O)(=O)O |
705,175 | COc1cccc(-c2nc3sc4c(c3c(=O)o2)CCCC4)c1 |
45,322,029 | Cc1ccccc1CSc1ncc(C(=O)O)n1-c1ccc(F)cc1 |
164,560,630 | O=C(O)C1=CCN(C2CCc3cc(C#Cc4c(Cl)cccc4Cl)ccc32)CC1 |
155,671,068 | CC1(C)c2ccccc2C(=O)N1c1nccc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c12 |
162,072,452 | CC1=C(C)C(C)=C(C)[CH]1.[Ti+4] |
157,760,658 | CCCC[C@H](NC)C(C)=O.CC[C@H](NC)C(C)=O.CNC(C)(C)C(C)=O.CNC1(C(C)=O)CC1.CNC1(C(C)=O)CCCC1.CNC1(C(C)=O)CCCCC1.CN[C@@H](CCC(C)C)C(C)=O.CN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(C)=O.CN[C@H](C(C)=O)C(C)(C)C |
170,535,781 | c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc5c4oc4ccc6oc7ccccc7c6c45)cc3)cc2)cc1 |
1,160,492 | COc1cc2cc([C@@H](c3nnnn3C3CCCC3)N3CC=C(c4ccc(F)cc4)CC3)c(=O)[nH]c2cc1OC |
161,434,652 | C=C/C=C(\C=C\C(C)=O)C(C)=O.C=C/C=C(\C=C\C(C)=O)C(C)=O.C=C/C=C(\C=C\C(C)=O)C(C)=O.C=C/C=C(\C=C\C(C)=O)C(C)=O.CC(=O)CCCCC(C)=O.CC(=O)CCCCC(C)=O.CC(=O)CCCCC(C)=O.COC1CCC(OC)CC1.COC1CCC(OC)CC1.COCCNS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NCCOC)ccc1-2.COCCNS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NCCOC)ccc1-2.COCCNS(=O)(=O)c1c... |
157,394,732 | CCC(CC)[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O |
67,005,140 | CC(C)(C)OC(=O)NCCn1cc2c(n1)C(C(=O)O)N1CC2N(OCc2ccccc2)C1=O |
89,133,022 | C=C(C)OC(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O |
136,386,006 | O=POc1ccc(Cl)cc1-c1nc2ccc(Cl)cc2c(=O)[nH]1 |
139,401,770 | CC(C)Nc1cccnc1OC1CC1CC(C)Nc1cccn2ccnc12 |
168,848,130 | c1ccc(B2c3ccccc3-c3ccccc3N2c2cccc(-n3c4ccccc4c4cc(C(c5ccccc5)(c5ccccc5)c5ccccc5)ccc43)c2)cc1 |
7,160,018 | CC(=O)C1=C(C)NC(=O)C[C@H]1C |
154,417,249 | Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c3ccc(O)c(NS(C)(=O)=O)c3)[C@H]2SC1 |
44,523,280 | Cn1c(=O)n(C2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2ccccc21 |
161,668,256 | CN[C@@H](CNC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCCC(=O)CC[C@@H](OP(O)(=S)CCCCC(=O)O)C(=O)O)Cc1ccccc1)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H](CSC)C(=O)O.O=C=O.O=COCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)CC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)C[C@H](CCC(=O)NCCCC(=O)CC[C@H](NC(=S)N[C@@H](CCC(=O)O)OC=O)C(=O)O)OC=O)CC1.O... |
49,032,732 | CC(C)c1noc(CCCNC(=O)Cc2noc3ccccc23)n1 |
90,411,988 | Cc1ncc(NC(=O)OCc2ccccc2)n1-c1ccccc1 |
94,833,478 | CCOc1ccccc1/C=N\NC(=O)C(=O)NCc1ccncc1 |
67,448,483 | C/C(=N\c1ccc2[nH]c(C)cc2c1)N(C)C |
89,916,622 | CCCCC(CC)COC(=O)CCSc1cnc(N)c(Oc2ccc(F)c(F)c2)c1 |
651,985 | CCCC1(C(=O)OC)NC(c2cccc(F)c2)C2C(=O)N(CC)C(=O)C21 |
128,986,706 | OC[C@@H]1C[C@H](F)CN1Cc1nnc(-c2ccccc2)o1 |
91,630,233 | O=C(NCc1cccnc1-c1ccsc1)c1ccc2noc(-c3ccccc3)c2c1 |
57,735,386 | c1ccc(-c2cccc(-c3cc4cc5c(cc(-c6cccc(-c7ccccc7)c6)n5-c5ccc(N(c6ccccc6)c6ccc7ccccc7c6)cc5)cc4n3-c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)c2)cc1 |
136,054,571 | Nc1nc2c(C(CCO)c3cccc(Cl)c3)c[nH]c2c(=O)[nH]1 |
69,377,633 | O=S(=O)(c1ccccc1)c1[nH]c2ccc(Cl)cc2c1Br |
95,304,836 | CCC[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)N1CCC[C@@H](c2nncn2C)C1 |
167,080,552 | CCCc1ccc(O)c(C(=O)Nc2ccc(C(F)(F)F)cc2C)c1 |
147,453,825 | CC/C(=C\C=C1/CC(=O)N([C@H](C)C(=O)O)C1)c1nc(Cl)ncc1Cl |
139,992,902 | CC[C@H](NC(=O)c1c(CN2CCN(C(=O)CCC(=O)OC(C)(C)C)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1 |
68,652,898 | CC(C)(C)OC(=O)N1CCNCC1.CCCOc1cc(Br)ccc1Cl |
159,184,863 | C/C(=C\c1ccccc1)Cn1cc(Cc2cnc(N)[nH]2)nn1.Nc1ncc(CCc2cn(CCCc3ccccc3)nn2)[nH]1.Nc1ncc(CCc2cn(Cc3ccccc3)nn2)[nH]1.Nc1ncc(Cc2cn(C/C=C/c3ccccc3)nn2)[nH]1.Nc1ncc(Cc2cn(CCCc3ccccc3)nn2)[nH]1.Nc1ncc(Cc2cn(Cc3ccccc3)nn2)[nH]1 |
73,672,724 | CCCCCCCCCCCCCCCCCC(=O)NC(Cn1cc(C)c(=O)[nH]c1=O)Cn1cc(C)c(=O)[nH]c1=O |
68,297,506 | CCCCCCCCCCCCc1ccc(C(N)CN)cc1 |
7,549,653 | Cc1noc(C)c1C(=O)O[C@H](C)C(=O)N1CCc2ccccc2C1 |
167,173,827 | CCN1C(=O)C2CC(C(C)C)CCN2c2ncc(C(F)(F)F)cc21 |
17,610,913 | Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN(C)C)c2ccccc2Cl)cc1 |
67,101,963 | C[C@H](CNC(=O)c1cc(F)c(-c2cn[nH]c2)nc1NCCc1cccc(F)c1)C(=O)O |
166,974,107 | CS(=O)(=O)c1cccc(NCC(C=O)c2ccc(Cl)c(Cl)c2)c1 |
156,170,176 | COc1ccc(C2OC[C@H](c3ccccn3)N2C(=O)OC(C)(C)C)cc1 |
59,168,781 | CNC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)[O-])c1 |
160,816,500 | Cc1cnc(-c2ccc3oc4ccccc4c3c2)c(C)n1.Cc1cnc(-c2ccc3sc4ccccc4c3c2)c(C)n1.Cc1cnc(-c2cccc3c2oc2ccccc23)c(C)n1.Cc1cnc(-c2cccc3c2sc2c(C)cccc23)c(C)n1.Cc1nccnc1-c1cccc2c1sc1ccccc12.[Ir].[Ir].[Ir].[Ir].[Pt] |
157,136,525 | C=C1CC2(CCN(C(C)(C)C)CC2)CN1.CC(C)(C)N1CCC(F)(CO)CC1.CC(C)(C)N1CCC2(CC1)COC2.CC(C)(C)N1CCC2(CCC2=O)CC1.CC(C)(C)N1CCC2(CCCC2O)CC1.CC(C)(C)N1CCC2(CCOC2)CC1.CC(C)(O)C1CCN(C(C)(C)C)CC1.CC(C)C1CCN(C(C)(C)C)CC1.CC(F)(F)CN1CC2(CCN(C(C)(C)C)CC2)C1.CC(F)CN1CC2(CCN(C(C)(C)C)CC2)C1.CC1(F)CC2CC1CN2C(C)(C)C.CC1CC2(CCN(C(C)(C)C)CC2)... |
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