Hugging Face's logo

Datasets:
jpraise
/
Simeonov2008

Tasks:
Tabular Classification
Modalities:
Tabular
Text
Formats:
parquet
Size:
10K - 100K
Tags:
chemistry
drug-discovery
pubchem
bioassay
smiles
rdkit
Libraries:
Datasets
pandas
Polars
License:
Dataset card Data Studio Files
xet
Community
1
Dataset Viewer
Auto-converted to Parquet Duplicate
AID
int64
587
594
CID
int64
199
136M
SMILES
stringlengths
10
273
InChI
stringlengths
40
468
InChIKey
stringlengths
27
27
SMILES_sanitized
stringlengths
8
175
590
667,290
CC1CC2=C(C(N3C(=NC=N3)N2)C4=CC=CC=C4)C(=O)C1
InChI=1S/C16H16N4O/c1-10-7-12-14(13(21)8-10)15(11-5-3-2-4-6-11)20-16(19-12)17-9-18-20/h2-6,9-10,15H,7-8H2,1H3,(H,17,18,19)
MDQVQKUDFDEWNY-UHFFFAOYSA-N
CC1CC(=O)C2C(=Nc3ncnn3C2c2ccccc2)C1
590
661,594
C1CCC2=C(C1)C3=C(N=C2N4CCOCC4)SC(=C3N)C(=O)NCC5=CC=CO5
InChI=1S/C21H24N4O3S/c22-17-16-14-5-1-2-6-15(14)19(25-7-10-27-11-8-25)24-21(16)29-18(17)20(26)23-12-13-4-3-9-28-13/h3-4,9H,1-2,5-8,10-12,22H2,(H,23,26)
UWWZTRMAZNVDLW-UHFFFAOYSA-N
Nc1c(C(=O)NCc2ccco2)sc2nc(N3CCOCC3)c3c(c12)CCCC3
593
6,603,402
CCCOC1=C(C=C(C=C1)N)N.Cl
InChI=1S/C9H14N2O.ClH/c1-2-5-12-9-4-3-7(10)6-8(9)11;/h3-4,6H,2,5,10-11H2,1H3;1H
CDDYTUWCEFPNFX-UHFFFAOYSA-N
CCCOc1ccc(N)cc1N
590
661,678
COC1=C(C=C(C=C1)C2=NN=C3N2N=C(S3)C4=CC=CS4)OC
InChI=1S/C15H12N4O2S2/c1-20-10-6-5-9(8-11(10)21-2)13-16-17-15-19(13)18-14(23-15)12-4-3-7-22-12/h3-8H,1-2H3
FHXPMSUMSKSGTK-UHFFFAOYSA-N
COc1ccc(-c2nnc3sc(-c4cccs4)nn23)cc1OC
590
547,407
CN1CC2(CC(C1)(CN(C2)C)C(=O)C3=CC=CC=C3)C(=O)C4=CC=CC=C4
InChI=1S/C23H26N2O2/c1-24-14-22(20(26)18-9-5-3-6-10-18)13-23(15-24,17-25(2)16-22)21(27)19-11-7-4-8-12-19/h3-12H,13-17H2,1-2H3
XLTCWWYMHRPXER-UHFFFAOYSA-N
CN1CC2(C(=O)c3ccccc3)CN(C)CC(C(=O)c3ccccc3)(C1)C2
590
660,399
CC1=CC=C(C=C1)NC2C(=O)N(C(=O)S2)CC3=CC(=CC=C3)C(=O)O
InChI=1S/C18H16N2O4S/c1-11-5-7-14(8-6-11)19-15-16(21)20(18(24)25-15)10-12-3-2-4-13(9-12)17(22)23/h2-9,15,19H,10H2,1H3,(H,22,23)
ZKZVDUCXMUNQAC-UHFFFAOYSA-N
Cc1ccc(Nc2sc(=O)n(Cc3cccc(C(=O)O)c3)c2O)cc1
593
659,722
COC1=CC2=C(C=C1)N(C(=O)C(=[N+]2[O-])C(=O)OC)O
InChI=1S/C11H10N2O6/c1-18-6-3-4-7-8(5-6)12(16)9(11(15)19-2)10(14)13(7)17/h3-5,17H,1-2H3
ACNBZGYDXJXMRB-UHFFFAOYSA-N
COC(=O)c1c(=O)n(O)c2ccc(OC)cc2[n+]1[O-]
590
3,239,494
COC1=C(C=C(C=C1)CCNC(=O)CCN2C(=O)COC3=CC=CC=C32)OC
InChI=1S/C21H24N2O5/c1-26-18-8-7-15(13-19(18)27-2)9-11-22-20(24)10-12-23-16-5-3-4-6-17(16)28-14-21(23)25/h3-8,13H,9-12,14H2,1-2H3,(H,22,24)
IWEJDSHNTOKKNA-UHFFFAOYSA-N
COc1ccc(CCNC(=O)CCN2C(=O)COc3ccccc32)cc1OC
590
664,244
CC1=COC(=C1C(=O)CC2(C3=C(C=C(C=C3Cl)Cl)NC2=O)O)C
InChI=1S/C16H13Cl2NO4/c1-7-6-23-8(2)13(7)12(20)5-16(22)14-10(18)3-9(17)4-11(14)19-15(16)21/h3-4,6,22H,5H2,1-2H3,(H,19,21)
IQZYIASHIBNMCL-UHFFFAOYSA-N
Cc1coc(C)c1C(=O)CC1(O)C(=O)Nc2cc(Cl)cc(Cl)c21
590
54,682,906
C1CC2=C3C(=CC=C2)C(=C(C(=O)N3C1)C(=O)NC4=NC=CS4)O
InChI=1S/C16H13N3O3S/c20-13-10-5-1-3-9-4-2-7-19(12(9)10)15(22)11(13)14(21)18-16-17-6-8-23-16/h1,3,5-6,8,20H,2,4,7H2,(H,17,18,21)
NTLLMIRIELGOBW-UHFFFAOYSA-N
O=C(Nc1nccs1)c1c(O)c2cccc3c2n(c1=O)CCC3
590
666,450
C1=CC=C2C(=C1)N=CN2CC3=NN=C4N3N=C(S4)C5=C(C=C(C=C5)Cl)Cl
InChI=1S/C17H10Cl2N6S/c18-10-5-6-11(12(19)7-10)16-23-25-15(21-22-17(25)26-16)8-24-9-20-13-3-1-2-4-14(13)24/h1-7,9H,8H2
MQSQLTGNCDECIW-UHFFFAOYSA-N
Clc1ccc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)c(Cl)c1
590
663,158
CN(C)C1=CC=C(C=C1)C2=NN3C(=NN=C3S2)C4CCCCC4
InChI=1S/C17H21N5S/c1-21(2)14-10-8-13(9-11-14)16-20-22-15(18-19-17(22)23-16)12-6-4-3-5-7-12/h8-12H,3-7H2,1-2H3
JXORJWOWSGPADJ-UHFFFAOYSA-N
CN(C)c1ccc(-c2nn3c(C4CCCCC4)nnc3s2)cc1
590
135,415,387
CC1=CC(=C(C(=O)O1)C=NC2=CC=CC=N2)O
InChI=1S/C12H10N2O3/c1-8-6-10(15)9(12(16)17-8)7-14-11-4-2-3-5-13-11/h2-7,15H,1H3/b14-7+
QOTRSSNFSSWZCT-VGOFMYFVSA-N
Cc1cc(=O)c(C=Nc2ccccn2)c(O)o1
588
443,939
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O.Cl
InChI=1S/C27H29NO11.ClH/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;1H/t10-,13-,15-,17-,22+,27-;/m0./s1
MWWSFMDVAYGXBV-RUELKSSGSA-N
COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(CC(O)(C(=O)CO)CC1OC1CC(N)C(O)C(C)O1)C3=O
590
664,527
CN1CCC2=C(C1)SC3=C2C(=O)N(C4=NN=CN34)C5=CC=CC=C5
InChI=1S/C17H15N5OS/c1-20-8-7-12-13(9-20)24-16-14(12)15(23)22(11-5-3-2-4-6-11)17-19-18-10-21(16)17/h2-6,10H,7-9H2,1H3
AZCLYIWZBHWGCS-UHFFFAOYSA-N
CN1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nncn32)C1
590
1,399,429
C1COCCN1CC2=CC=C(C=C2)N=CC3=C(N(C(=O)NC3=O)CC4=CC=CC=C4)O
InChI=1S/C23H24N4O4/c28-21-20(22(29)27(23(30)25-21)16-17-4-2-1-3-5-17)14-24-19-8-6-18(7-9-19)15-26-10-12-31-13-11-26/h1-9,14,29H,10-13,15-16H2,(H,25,28,30)
VQQPXJJIATUYQF-UHFFFAOYSA-N
O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1C=Nc1ccc(CN2CCOCC2)cc1
590
2,477
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4
InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
QWCRAEMEVRGPNT-UHFFFAOYSA-N
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
590
1,306,797
C1COCCN1S(=O)(=O)C2=CC=C(C=C2)NC(=O)CN3C4=CC=CC5=C4C(=CC=C5)C3=O
InChI=1S/C23H21N3O5S/c27-21(15-26-20-6-2-4-16-3-1-5-19(22(16)20)23(26)28)24-17-7-9-18(10-8-17)32(29,30)25-11-13-31-14-12-25/h1-10H,11-15H2,(H,24,27)
PBTDTOQAYVTHLL-UHFFFAOYSA-N
O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
590
380,629
C1=CC=C2C(=C1)N=C3C(=N2)SC4=NC5=CC=CC=C5N34
InChI=1S/C15H8N4S/c1-2-6-10-9(5-1)16-13-14(17-10)20-15-18-11-7-3-4-8-12(11)19(13)15/h1-8H
NRAPIYWXSRMKRF-UHFFFAOYSA-N
c1ccc2nc3c(nc2c1)sc1nc2ccccc2n13
590
2,243,399
C=CCNC1=NC(=NC2=CC=CC=C21)N3CCCC3
InChI=1S/C15H18N4/c1-2-9-16-14-12-7-3-4-8-13(12)17-15(18-14)19-10-5-6-11-19/h2-4,7-8H,1,5-6,9-11H2,(H,16,17,18)
ZHBZKSPOQFXRSY-UHFFFAOYSA-N
C=CCNc1nc(N2CCCC2)nc2ccccc12
588
2,123,860
CCN1C2=C(C=C(C=C2)C(=O)O)N=C1CSC3=NN=C4N3C=CC=C4
InChI=1S/C17H15N5O2S/c1-2-21-13-7-6-11(16(23)24)9-12(13)18-15(21)10-25-17-20-19-14-5-3-4-8-22(14)17/h3-9H,2,10H2,1H3,(H,23,24)
IMYAUPGHULTHRI-UHFFFAOYSA-N
CCn1c(CSc2nnc3ccccn23)nc2cc(C(=O)O)ccc21
590
655,744
COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3CCCO3)C(=O)NC4=CC=C(C=C4)F
InChI=1S/C23H24FN3O4/c1-30-19-8-9-21-15(12-19)11-16(22(28)26-21)13-27(14-20-3-2-10-31-20)23(29)25-18-6-4-17(24)5-7-18/h4-9,11-12,20H,2-3,10,13-14H2,1H3,(H,25,29)(H,26,28)
XPEYGMCYECRCEX-UHFFFAOYSA-N
COc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=O)Nc3ccc(F)cc3)cc2c1
591
2,943,646
CCOC1=C(C(=CC(=C1)C2C(=C(OC(=C2C(=O)C)C)N)C#N)Br)O
InChI=1S/C17H17BrN2O4/c1-4-23-13-6-10(5-12(18)16(13)22)15-11(7-19)17(20)24-9(3)14(15)8(2)21/h5-6,15,22H,4,20H2,1-3H3
KFNCHTJWNOXPSD-UHFFFAOYSA-N
CCOc1cc(C2C(C(C)=O)=C(C)OC(=N)C2C#N)cc(Br)c1O
590
3,239,089
CC1=CC2=NC3=C(C=C2C=C1)C=C(O3)C(=O)NCCN4CCOCC4
InChI=1S/C19H21N3O3/c1-13-2-3-14-11-15-12-17(25-19(15)21-16(14)10-13)18(23)20-4-5-22-6-8-24-9-7-22/h2-3,10-12H,4-9H2,1H3,(H,20,23)
CEIYWFYXBZCEPP-UHFFFAOYSA-N
Cc1ccc2cc3cc(C(=O)NCCN4CCOCC4)oc3nc2c1
590
973,290
CC(C)CN1C(=O)C2=C(C1=O)C=C(C=C2)C(=O)NC3=CC=NC=C3
InChI=1S/C18H17N3O3/c1-11(2)10-21-17(23)14-4-3-12(9-15(14)18(21)24)16(22)20-13-5-7-19-8-6-13/h3-9,11H,10H2,1-2H3,(H,19,20,22)
MWYXGEINRWLDSG-UHFFFAOYSA-N
CC(C)CN1C(=O)c2ccc(C(=O)Nc3ccncc3)cc2C1=O
590
651,645
CCOC1=CC2=C(C=C1)N=C(C=C2C(=O)O)C3=CC(=C(C=C3)OC)OC
InChI=1S/C20H19NO5/c1-4-26-13-6-7-16-14(10-13)15(20(22)23)11-17(21-16)12-5-8-18(24-2)19(9-12)25-3/h5-11H,4H2,1-3H3,(H,22,23)
CWKAMDYAZQXJBS-UHFFFAOYSA-N
CCOc1ccc2nc(-c3ccc(OC)c(OC)c3)cc(C(=O)O)c2c1
593
2,193,273
CC1=C2C(=C(C=C1)N3C(=O)C4=C5C(=C(C=C4)N6CCN(CC6)C)C=CC=C5C3=O)C=CC=N2
InChI=1S/C27H24N4O2/c1-17-8-10-23(19-7-4-12-28-25(17)19)31-26(32)20-6-3-5-18-22(30-15-13-29(2)14-16-30)11-9-21(24(18)20)27(31)33/h3-12H,13-16H2,1-2H3
KDJWHOKHPCJMOT-UHFFFAOYSA-N
Cc1ccc(N2C(=O)c3cccc4c(N5CCN(C)CC5)ccc(c34)C2=O)c2cccnc12
590
3,237,408
C1CCC(CC1)N2CC(CC2=O)C(=O)NCCCN3CCOCC3
InChI=1S/C18H31N3O3/c22-17-13-15(14-21(17)16-5-2-1-3-6-16)18(23)19-7-4-8-20-9-11-24-12-10-20/h15-16H,1-14H2,(H,19,23)
DYXIDRQXNIBAGB-UHFFFAOYSA-N
O=C(NCCCN1CCOCC1)C1CC(=O)N(C2CCCCC2)C1
590
2,862,590
CCC1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)C3=C(OC=C3)C
InChI=1S/C17H20N2O3S/c1-3-10-4-5-12-13(8-10)23-17(14(12)15(18)20)19-16(21)11-6-7-22-9(11)2/h6-7,10H,3-5,8H2,1-2H3,(H2,18,20)(H,19,21)
YAVQVNLTYPRFDP-UHFFFAOYSA-N
CCC1CCc2c(sc(NC(=O)c3ccoc3C)c2C(N)=O)C1
593
5,771,347
C1C(=NC2=CC=CC=C2NC1=O)C=CC3=CC=CO3
InChI=1S/C15H12N2O2/c18-15-10-11(7-8-12-4-3-9-19-12)16-13-5-1-2-6-14(13)17-15/h1-9H,10H2,(H,17,18)/b8-7+
PBKANRDRZYZADH-BQYQJAHWSA-N
O=C1CC(C=Cc2ccco2)=Nc2ccccc2N1
590
712,803
CC1=NN(C2=C1C3=NC(=NC=C3CC2)N)C4=CC=CC=N4
InChI=1S/C15H14N6/c1-9-13-11(21(20-9)12-4-2-3-7-17-12)6-5-10-8-18-15(16)19-14(10)13/h2-4,7-8H,5-6H2,1H3,(H2,16,18,19)
UHSQGNCGTFSTGC-UHFFFAOYSA-N
Cc1nn(-c2ccccn2)c2c1-c1nc(N)ncc1CC2
590
6,603,617
CC1(CC2=C(CS1)SC3=C2C4=NCCN4C=N3)C.Cl
InChI=1S/C13H15N3S2.ClH/c1-13(2)5-8-9(6-17-13)18-12-10(8)11-14-3-4-16(11)7-15-12;/h7H,3-6H2,1-2H3;1H
IVTZPLBIGNZLNL-UHFFFAOYSA-N
CC1(C)Cc2c(sc3c2C2=NCCN2C=N3)CS1
590
3,237,531
C1CC(OC1)CNC(=O)C2=COC3=NC4=CC=CC=C4N=C23
InChI=1S/C16H15N3O3/c20-15(17-8-10-4-3-7-21-10)11-9-22-16-14(11)18-12-5-1-2-6-13(12)19-16/h1-2,5-6,9-10H,3-4,7-8H2,(H,17,20)
XRPRIPIXJWKMTR-UHFFFAOYSA-N
O=C(NCC1CCCO1)c1coc2nc3ccccc3nc12
590
652,527
COCCNC(=O)CSC1=NC(=CC(=N1)C(F)(F)F)C2=CC(=C(C=C2)OC)OC
InChI=1S/C18H20F3N3O4S/c1-26-7-6-22-16(25)10-29-17-23-12(9-15(24-17)18(19,20)21)11-4-5-13(27-2)14(8-11)28-3/h4-5,8-9H,6-7,10H2,1-3H3,(H,22,25)
RJIDYYJEKNRKAY-UHFFFAOYSA-N
COCCNC(=O)CSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)n1
590
4,943
CC(C)C1=C(C(=CC=C1)C(C)C)O
InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3
OLBCVFGFOZPWHH-UHFFFAOYSA-N
CC(C)c1cccc(C(C)C)c1O
590
20,926
CCOC(=O)C1=CC2=C(N1)C=CC(=C2)OC
InChI=1S/C12H13NO3/c1-3-16-12(14)11-7-8-6-9(15-2)4-5-10(8)13-11/h4-7,13H,3H2,1-2H3
NPIUAXNFAUGNHP-UHFFFAOYSA-N
CCOC(=O)c1cc2cc(OC)ccc2[nH]1
590
3,243,987
CN1C2=C(C=C(C=C2)Cl)C(=CC1=O)SCC(=O)N3CCCC3
InChI=1S/C16H17ClN2O2S/c1-18-13-5-4-11(17)8-12(13)14(9-15(18)20)22-10-16(21)19-6-2-3-7-19/h4-5,8-9H,2-3,6-7,10H2,1H3
BHPUHQYVKXVENE-UHFFFAOYSA-N
Cn1c(=O)cc(SCC(=O)N2CCCC2)c2cc(Cl)ccc21
590
3,244,922
CN(CC1=CC=CC=C1)C(=O)CNC(=O)CN2C=NC3=CC=CC=C3C2=O
InChI=1S/C20H20N4O3/c1-23(12-15-7-3-2-4-8-15)19(26)11-21-18(25)13-24-14-22-17-10-6-5-9-16(17)20(24)27/h2-10,14H,11-13H2,1H3,(H,21,25)
ZPLOAYPZTGWYSP-UHFFFAOYSA-N
CN(Cc1ccccc1)C(=O)CNC(=O)Cn1cnc2ccccc2c1=O
590
647,043
CC(C)(C)N1C(=NN=N1)C(C2=CC3=CC(=C(C=C3NC2=O)OC)OC)N4CCC5=CC=CC=C54
InChI=1S/C25H28N6O3/c1-25(2,3)31-23(27-28-29-31)22(30-11-10-15-8-6-7-9-19(15)30)17-12-16-13-20(33-4)21(34-5)14-18(16)26-24(17)32/h6-9,12-14,22H,10-11H2,1-5H3,(H,26,32)
XPXUOUCCPBWMRG-UHFFFAOYSA-N
COc1cc2cc(C(c3nnnn3C(C)(C)C)N3CCc4ccccc43)c(=O)[nH]c2cc1OC
590
661,570
CC1(CC2=C(CO1)C(=NC(=C2C#N)SCC3=NC4=CC=CC=C4N3)N5CCOCC5)C
InChI=1S/C23H25N5O2S/c1-23(2)11-15-16(12-24)22(31-14-20-25-18-5-3-4-6-19(18)26-20)27-21(17(15)13-30-23)28-7-9-29-10-8-28/h3-6H,7-11,13-14H2,1-2H3,(H,25,26)
IQFZBGZSJVSYIN-UHFFFAOYSA-N
CC1(C)Cc2c(C#N)c(SCc3nc4ccccc4[nH]3)nc(N3CCOCC3)c2CO1
590
534,506
C1CCN(CC1)C2=NC3=NON=C3N=C2N
InChI=1S/C9H12N6O/c10-6-9(15-4-2-1-3-5-15)12-8-7(11-6)13-16-14-8/h1-5H2,(H2,10,11,13)
JDCZQRUPMUQOIP-UHFFFAOYSA-N
Nc1nc2nonc2nc1N1CCCCC1
590
3,234,256
CC1=CC=CC=C1C2=NC3=CC=CC=C3C(=N2)NCCNC(=O)C
InChI=1S/C19H20N4O/c1-13-7-3-4-8-15(13)19-22-17-10-6-5-9-16(17)18(23-19)21-12-11-20-14(2)24/h3-10H,11-12H2,1-2H3,(H,20,24)(H,21,22,23)
ZWQBSEAYPMVKJR-UHFFFAOYSA-N
CC(=O)NCCNc1nc(-c2ccccc2C)nc2ccccc12
590
660,747
CC(C1=CC=CC=C1)NC(=O)C2=COC(=O)C=C2
InChI=1S/C14H13NO3/c1-10(11-5-3-2-4-6-11)15-14(17)12-7-8-13(16)18-9-12/h2-10H,1H3,(H,15,17)
QUTXSERKGMGPSH-UHFFFAOYSA-N
CC(NC(=O)c1ccc(=O)oc1)c1ccccc1
590
975,766
CC1=CC2=C(C=C1C)OC(=C2C)C(=O)NC3=C(C=C(C=C3)OC)OC
InChI=1S/C20H21NO4/c1-11-8-15-13(3)19(25-17(15)9-12(11)2)20(22)21-16-7-6-14(23-4)10-18(16)24-5/h6-10H,1-5H3,(H,21,22)
JXTWZTQQKSAVIN-UHFFFAOYSA-N
COc1ccc(NC(=O)c2oc3cc(C)c(C)cc3c2C)c(OC)c1
591
3,108
C1CCN(CC1)C2=NC(=NC3=C2N=C(N=C3N4CCCCC4)N(CCO)CCO)N(CCO)CCO
InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2
IZEKFCXSFNUWAM-UHFFFAOYSA-N
OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
590
663,877
CC1=NC2=C(C(=N1)SCCO)OC3=CC=CC=C32
InChI=1S/C13H12N2O2S/c1-8-14-11-9-4-2-3-5-10(9)17-12(11)13(15-8)18-7-6-16/h2-5,16H,6-7H2,1H3
NBCRNIQKFWHESW-UHFFFAOYSA-N
Cc1nc(SCCO)c2oc3ccccc3c2n1
590
654,700
COC1=CC(=C(C=C1)OC)C(=O)CSC2=NN=C(O2)C3=CC=CS3
InChI=1S/C16H14N2O4S2/c1-20-10-5-6-13(21-2)11(8-10)12(19)9-24-16-18-17-15(22-16)14-4-3-7-23-14/h3-8H,9H2,1-2H3
AQYYVBFKUWJDNB-UHFFFAOYSA-N
COc1ccc(OC)c(C(=O)CSc2nnc(-c3cccs3)o2)c1
590
660,617
CCOC1=CC=C(C=C1)S(=O)(=O)NC2=NC3=CC=CC=C3N=C2N4CCN(CC4)C
InChI=1S/C21H25N5O3S/c1-3-29-16-8-10-17(11-9-16)30(27,28)24-20-21(26-14-12-25(2)13-15-26)23-19-7-5-4-6-18(19)22-20/h4-11H,3,12-15H2,1-2H3,(H,22,24)
LZKAHSAPRMOXNJ-UHFFFAOYSA-N
CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCN(C)CC2)cc1
591
653,616
C1CCN(CC1)C2=C3C=CC=C4C3=C(C=C2)C(=O)N(C4=O)C5=CC=CC=N5
InChI=1S/C22H19N3O2/c26-21-16-8-6-7-15-18(24-13-4-1-5-14-24)11-10-17(20(15)16)22(27)25(21)19-9-2-3-12-23-19/h2-3,6-12H,1,4-5,13-14H2
MXTZEBYRSNYSME-UHFFFAOYSA-N
O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1c1ccccn1
590
654,784
CN1C(=O)C2=C(NC1=O)N(C(=N2)C3=CC=C(C=C3)OC)CCC4=CC=CC=C4
InChI=1S/C21H20N4O3/c1-24-20(26)17-19(23-21(24)27)25(13-12-14-6-4-3-5-7-14)18(22-17)15-8-10-16(28-2)11-9-15/h3-11H,12-13H2,1-2H3,(H,23,27)
REWRHLBPIPJDIY-UHFFFAOYSA-N
COc1ccc(-c2nc3c(=O)n(C)c(=O)[nH]c3n2CCc2ccccc2)cc1
590
647,656
C1=CC=C2C(=C1)C=C(C(=O)N2)C3=NOC(=N3)C4=CN=CC=C4
InChI=1S/C16H10N4O2/c21-15-12(8-10-4-1-2-6-13(10)18-15)14-19-16(22-20-14)11-5-3-7-17-9-11/h1-9H,(H,18,21)
MQEFITHSGHATBD-UHFFFAOYSA-N
O=c1[nH]c2ccccc2cc1-c1noc(-c2cccnc2)n1
590
2,998,360
CC1CCCC(N1C(=O)COC(=O)C(C(C)C)NC(=O)OCC2=CC=CC=C2)C
InChI=1S/C22H32N2O5/c1-15(2)20(23-22(27)29-13-18-11-6-5-7-12-18)21(26)28-14-19(25)24-16(3)9-8-10-17(24)4/h5-7,11-12,15-17,20H,8-10,13-14H2,1-4H3,(H,23,27)
KYAAXZPXGXRKKK-UHFFFAOYSA-N
CC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1C(C)CCCC1C
590
658,710
CN(C)C=C1C(CC2=C(C1=O)C=CC(=N2)N(C)C)C3=CC=CC=C3
InChI=1S/C20H23N3O/c1-22(2)13-17-16(14-8-6-5-7-9-14)12-18-15(20(17)24)10-11-19(21-18)23(3)4/h5-11,13,16H,12H2,1-4H3/b17-13-
BLKAUAHFVXKTDW-LGMDPLHJSA-N
CN(C)C=C1C(=O)c2ccc(N(C)C)nc2CC1c1ccccc1
590
6,859,153
C1=CC=C(C=C1)C2=CC=C(O2)C=NN3C4=CC=CC=C4N=C3N
InChI=1S/C18H14N4O/c19-18-21-15-8-4-5-9-16(15)22(18)20-12-14-10-11-17(23-14)13-6-2-1-3-7-13/h1-12H,(H2,19,21)/b20-12+
BIBQAFGYQABATM-UDWIEESQSA-N
Nc1nc2ccccc2n1N=Cc1ccc(-c2ccccc2)o1
590
3,236,099
COC1=CC=CC=C1NC(=O)C2=C(C3=CC=CC=C3O2)NC(=O)C4=CC(=C(C(=C4)OC)OC)OC
InChI=1S/C26H24N2O7/c1-31-19-12-8-6-10-17(19)27-26(30)24-22(16-9-5-7-11-18(16)35-24)28-25(29)15-13-20(32-2)23(34-4)21(14-15)33-3/h5-14H,1-4H3,(H,27,30)(H,28,29)
JRJOSHQPRZQXMG-UHFFFAOYSA-N
COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)c1cc(OC)c(OC)c(OC)c1
590
1,234,059
C1=CC=C2C(=C1)N=CN2CC3=NN=C4N3N=C(S4)C5=CN=CC=C5
InChI=1S/C16H11N7S/c1-2-6-13-12(5-1)18-10-22(13)9-14-19-20-16-23(14)21-15(24-16)11-4-3-7-17-8-11/h1-8,10H,9H2
FTDGGRHJBHXDNG-UHFFFAOYSA-N
c1cncc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)c1
590
3,237,368
CCN(CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)CCNC(=O)CN2C=CC3=CC=CC=C3C2=O
InChI=1S/C27H32N4O5/c1-3-30(4-2)17-18-36-27(35)21-9-11-22(12-10-21)29-24(32)13-15-28-25(33)19-31-16-14-20-7-5-6-8-23(20)26(31)34/h5-12,14,16H,3-4,13,15,17-19H2,1-2H3,(H,28,33)(H,29,32)
FQIGVWHVMGPNFE-UHFFFAOYSA-N
CCN(CC)CCOC(=O)c1ccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)cc1
590
899,250
CC(C)CC1=CC2=C(C(=N1)NC(=O)C)C(=O)OC3=CC=CC=C32
InChI=1S/C18H18N2O3/c1-10(2)8-12-9-14-13-6-4-5-7-15(13)23-18(22)16(14)17(20-12)19-11(3)21/h4-7,9-10H,8H2,1-3H3,(H,19,20,21)
LJPUPQMKIMTAGR-UHFFFAOYSA-N
CC(=O)Nc1nc(CC(C)C)cc2c1c(=O)oc1ccccc12
590
660,809
CC(C)(C)C1=NC(=C(C(=C1)C2=CC=CO2)C#N)SCC#N
InChI=1S/C16H15N3OS/c1-16(2,3)14-9-11(13-5-4-7-20-13)12(10-18)15(19-14)21-8-6-17/h4-5,7,9H,8H2,1-3H3
TYDANJRSIJWWDR-UHFFFAOYSA-N
CC(C)(C)c1cc(-c2ccco2)c(C#N)c(SCC#N)n1
590
666,072
CC1=NN(C2=C1C(=C(C(=N2)N)C#N)C3=CC=C(C=C3)SC)C4=CC=CC=C4
InChI=1S/C21H17N5S/c1-13-18-19(14-8-10-16(27-2)11-9-14)17(12-22)20(23)24-21(18)26(25-13)15-6-4-3-5-7-15/h3-11H,1-2H3,(H2,23,24)
HUKGMVXJQVSIOR-UHFFFAOYSA-N
CSc1ccc(-c2c(C#N)c(N)nc3c2c(C)nn3-c2ccccc2)cc1
590
2,306,374
C1=CC2=C(C(=C1)SCC(=O)NCC3=CC=CO3)N=CC=C2
InChI=1S/C16H14N2O2S/c19-15(18-10-13-6-3-9-20-13)11-21-14-7-1-4-12-5-2-8-17-16(12)14/h1-9H,10-11H2,(H,18,19)
MOWMDEYTYWLEGU-UHFFFAOYSA-N
O=C(CSc1cccc2cccnc12)NCc1ccco1
590
1,016,562
COC1=CC=C(C=C1)NC(=O)CN2C3=CC=CC4=C3C(=CC=C4)S2(=O)=O
InChI=1S/C19H16N2O4S/c1-25-15-10-8-14(9-11-15)20-18(22)12-21-16-6-2-4-13-5-3-7-17(19(13)16)26(21,23)24/h2-11H,12H2,1H3,(H,20,22)
TVIZPNGXSGZMPA-UHFFFAOYSA-N
COc1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1
590
646,890
C1CCC2=C(C1)C(=C(S2)NC(=O)CSCC(=O)O)C#N
InChI=1S/C13H14N2O3S2/c14-5-9-8-3-1-2-4-10(8)20-13(9)15-11(16)6-19-7-12(17)18/h1-4,6-7H2,(H,15,16)(H,17,18)
LBEZMBMJHHVHCA-UHFFFAOYSA-N
N#Cc1c(NC(=O)CSCC(=O)O)sc2c1CCCC2
590
1,148,145
COC1=CC=CC(=C1OC)C(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4
InChI=1S/C21H24N2O5/c1-25-18-5-3-4-16(20(18)26-2)21(24)23-10-8-22(9-11-23)13-15-6-7-17-19(12-15)28-14-27-17/h3-7,12H,8-11,13-14H2,1-2H3
YNLLOLKAVIGPCL-UHFFFAOYSA-N
COc1cccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1OC
590
3,235,574
CN(C)C1=NC=C2C(=N1)N(C(=O)C(=N2)C3=CC=CC=C3)CCC4=CC=CC=C4
InChI=1S/C22H21N5O/c1-26(2)22-23-15-18-20(25-22)27(14-13-16-9-5-3-6-10-16)21(28)19(24-18)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3
HZAKGVDUXOAJNF-UHFFFAOYSA-N
CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(CCc3ccccc3)c2n1
590
3,244,122
C1=CC=C2C(=C1)C(=O)N(C(N2)C3=C(C=C(C=C3)Cl)Cl)O
InChI=1S/C14H10Cl2N2O2/c15-8-5-6-9(11(16)7-8)13-17-12-4-2-1-3-10(12)14(19)18(13)20/h1-7,13,17,20H
FSTCNVDYNLAILD-UHFFFAOYSA-N
O=C1c2ccccc2NC(c2ccc(Cl)cc2Cl)N1O
590
2,999,325
CC1=CC=C(C=C1)OC2=CC=C(C=C2)OCC(=O)NC(C)C(=O)O
InChI=1S/C18H19NO5/c1-12-3-5-15(6-4-12)24-16-9-7-14(8-10-16)23-11-17(20)19-13(2)18(21)22/h3-10,13H,11H2,1-2H3,(H,19,20)(H,21,22)
XJWMUVBMFSSRMF-UHFFFAOYSA-N
Cc1ccc(Oc2ccc(OCC(=O)NC(C)C(=O)O)cc2)cc1
590
662,905
COC1=C(C=C(C=C1)C2=NN3C(=NN=C3S2)C4=CC=NC=C4)OC
InChI=1S/C16H13N5O2S/c1-22-12-4-3-11(9-13(12)23-2)15-20-21-14(18-19-16(21)24-15)10-5-7-17-8-6-10/h3-9H,1-2H3
VEKFASRQVSGVKU-UHFFFAOYSA-N
COc1ccc(-c2nn3c(-c4ccncc4)nnc3s2)cc1OC
590
2,998,914
CCCN(CCC)C1=NC(=CC(=N1)C(C#N)C2=NC3=CC=CC=C3O2)C
InChI=1S/C20H23N5O/c1-4-10-25(11-5-2)20-22-14(3)12-17(24-20)15(13-21)19-23-16-8-6-7-9-18(16)26-19/h6-9,12,15H,4-5,10-11H2,1-3H3
WVFLORPKMFAQGZ-UHFFFAOYSA-N
CCCN(CCC)c1nc(C)cc(C(C#N)c2nc3ccccc3o2)n1
590
3,715
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O
InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
CGIGDMFJXJATDK-UHFFFAOYSA-N
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
590
647,597
CC(C)(C)NC(=O)C(C1=CC=NC=C1)N(C2CC2)C(=O)C3=CSN=N3
InChI=1S/C17H21N5O2S/c1-17(2,3)19-15(23)14(11-6-8-18-9-7-11)22(12-4-5-12)16(24)13-10-25-21-20-13/h6-10,12,14H,4-5H2,1-3H3,(H,19,23)
DZQARRMUCUCLEH-UHFFFAOYSA-N
CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)c1csnn1)C1CC1
590
6,603,743
C1=CC(=C(C(=C1CNNC(=O)C(CO)N)O)O)O
InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)/t6-/m0/s1
BNQDCRGUHNALGH-LURJTMIESA-N
NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
590
1,253,427
C1=CN2C(=C(C=N2)C(=O)NCC3=CC=CS3)N=C1
InChI=1S/C12H10N4OS/c17-12(14-7-9-3-1-6-18-9)10-8-15-16-5-2-4-13-11(10)16/h1-6,8H,7H2,(H,14,17)
RNWKAOCINOGBNC-UHFFFAOYSA-N
O=C(NCc1cccs1)c1cnn2cccnc12
590
646,508
C1CC(OC1)CNC(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)N(C2=N)CC5=CN=CC=C5
InChI=1S/C23H22N6O3/c24-20-17(22(30)26-13-16-6-4-10-32-16)11-18-21(29(20)14-15-5-3-8-25-12-15)27-19-7-1-2-9-28(19)23(18)31/h1-3,5,7-9,11-12,16,24H,4,6,10,13-14H2,(H,26,30)
JOIKWPYTXDOQLL-UHFFFAOYSA-N
N=c1c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1
590
660,299
C1CN(CCN1C2=NC3=CC=CC=C3C(=N2)C4=CC=CC=C4)C(=O)C5CC=CCC5C(=O)O
InChI=1S/C26H26N4O3/c31-24(19-10-4-5-11-20(19)25(32)33)29-14-16-30(17-15-29)26-27-22-13-7-6-12-21(22)23(28-26)18-8-2-1-3-9-18/h1-9,12-13,19-20H,10-11,14-17H2,(H,32,33)
LIGOIMAYYOHCSW-UHFFFAOYSA-N
O=C(O)C1CC=CCC1C(=O)N1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1
590
645,333
CC1(C(=O)N(C2=C(O1)C=CC(=C2)C(=O)NC3=CC(=CC=C3)OC)CC(=O)N4CCCCC4)C
InChI=1S/C25H29N3O5/c1-25(2)24(31)28(16-22(29)27-12-5-4-6-13-27)20-14-17(10-11-21(20)33-25)23(30)26-18-8-7-9-19(15-18)32-3/h7-11,14-15H,4-6,12-13,16H2,1-3H3,(H,26,30)
XQATUKYXBVXJAS-UHFFFAOYSA-N
COc1cccc(NC(=O)c2ccc3c(c2)N(CC(=O)N2CCCCC2)C(=O)C(C)(C)O3)c1
590
663,246
COC1=CC=C(C=C1)CNC(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)N(C2=N)CC5=CN=CC=C5
InChI=1S/C26H22N6O3/c1-35-19-9-7-17(8-10-19)15-29-25(33)20-13-21-24(30-22-6-2-3-12-31(22)26(21)34)32(23(20)27)16-18-5-4-11-28-14-18/h2-14,27H,15-16H2,1H3,(H,29,33)
NHILPUIUUHRSGD-UHFFFAOYSA-N
COc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3cccnc3)c2=N)cc1
590
2,937,541
CC1=CC=C(C=C1)S(=O)(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)N(C2=N)CC5CCCO5
InChI=1S/C23H22N4O4S/c1-15-7-9-17(10-8-15)32(29,30)19-13-18-22(25-20-6-2-3-11-26(20)23(18)28)27(21(19)24)14-16-5-4-12-31-16/h2-3,6-11,13,16,24H,4-5,12,14H2,1H3
QZDBAWPPPATSJK-UHFFFAOYSA-N
Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(CC3CCCO3)c2=N)cc1
590
2,387,645
C1=CC=C2C(=C1)C(=O)N(C2=O)CCOC(=O)C3=CC(=O)NC4=CC=CC=C43
InChI=1S/C20H14N2O5/c23-17-11-15(12-5-3-4-8-16(12)21-17)20(26)27-10-9-22-18(24)13-6-1-2-7-14(13)19(22)25/h1-8,11H,9-10H2,(H,21,23)
YPSPENBNSISPNA-UHFFFAOYSA-N
O=C(OCCN1C(=O)c2ccccc2C1=O)c1cc(=O)[nH]c2ccccc12
590
658,936
CCC(=O)NC1=C(C2=NC3=CC=CC=C3N=C2N1C4CCCCC4)C#N
InChI=1S/C20H21N5O/c1-2-17(26)24-19-14(12-21)18-20(25(19)13-8-4-3-5-9-13)23-16-11-7-6-10-15(16)22-18/h6-7,10-11,13H,2-5,8-9H2,1H3,(H,24,26)
CJPOEPRRYSQVIK-UHFFFAOYSA-N
CCC(=O)Nc1c(C#N)c2nc3ccccc3nc2n1C1CCCCC1
590
5,771,548
C1=CC(=CC=C1C=CC2=CC=C(C=C2)C(=N)N)C(=N)N
InChI=1S/C16H16N4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h1-10H,(H3,17,18)(H3,19,20)/b2-1-
MMURVNDSFNJHAM-UPHRSURJSA-N
N=C(N)c1ccc(C=Cc2ccc(C(=N)N)cc2)cc1
590
655,004
CCC1=CC2=C(C=C1)NC(=O)C(=C2)C(C3=NN=NN3CCOC)N4CCN(CC4)C5=CC=CC=C5F
InChI=1S/C26H30FN7O2/c1-3-18-8-9-22-19(16-18)17-20(26(35)28-22)24(25-29-30-31-34(25)14-15-36-2)33-12-10-32(11-13-33)23-7-5-4-6-21(23)27/h4-9,16-17,24H,3,10-15H2,1-2H3,(H,28,35)
RBYSYPJEKCEGDX-UHFFFAOYSA-N
CCc1ccc2[nH]c(=O)c(C(c3nnnn3CCOC)N3CCN(c4ccccc4F)CC3)cc2c1
590
3,233,652
CCNC1=NC=C2C(=N1)N(C(=O)C=N2)CC3CCCO3
InChI=1S/C13H17N5O2/c1-2-14-13-16-6-10-12(17-13)18(11(19)7-15-10)8-9-4-3-5-20-9/h6-7,9H,2-5,8H2,1H3,(H,14,16,17)/t9-/m1/s1
HIOCNAKHYXJDED-SECBINFHSA-N
CCNc1ncc2ncc(=O)n(CC3CCCO3)c2n1
593
3,234,584
CC(C)NC(=O)N1CCC2(C1)CCCN(C2)C(=O)C3=CC(=CC=C3)F
InChI=1S/C19H26FN3O2/c1-14(2)21-18(25)23-10-8-19(13-23)7-4-9-22(12-19)17(24)15-5-3-6-16(20)11-15/h3,5-6,11,14H,4,7-10,12-13H2,1-2H3,(H,21,25)/t19-/m1/s1
BNJABVJYPJSROP-LJQANCHMSA-N
CC(C)NC(=O)N1CCC2(CCCN(C(=O)c3cccc(F)c3)C2)C1
590
659,127
CC(=NCCO)C1=C(N(C(=O)N(C1=O)C)C)O
InChI=1S/C10H15N3O4/c1-6(11-4-5-14)7-8(15)12(2)10(17)13(3)9(7)16/h14-15H,4-5H2,1-3H3
BSRXAZBKEKORGZ-UHFFFAOYSA-N
CC(=NCCO)c1c(O)n(C)c(=O)n(C)c1=O
590
54,718,137
CC12CC(C3=CC=CC=C3O1)C(=C(C=CC4=CC=C(C=C4)OC)O)C(=O)N2C
InChI=1S/C23H23NO4/c1-23-14-18(17-6-4-5-7-20(17)28-23)21(22(26)24(23)2)19(25)13-10-15-8-11-16(27-3)12-9-15/h4-13,18,25H,14H2,1-3H3/b13-10+,21-19-
MBVAUKGGLPANSV-IHHSRYSHSA-N
COc1ccc(C=CC(=O)C2C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1
590
667,209
COC1=CC=C(C=C1)CC2=NN3C(=NN=C3S2)C4=CC=CC=C4OC
InChI=1S/C18H16N4O2S/c1-23-13-9-7-12(8-10-13)11-16-21-22-17(19-20-18(22)25-16)14-5-3-4-6-15(14)24-2/h3-10H,11H2,1-2H3
MFJVIWOJWZXQKQ-UHFFFAOYSA-N
COc1ccc(Cc2nn3c(-c4ccccc4OC)nnc3s2)cc1
590
663,390
CCCN1C(=NC2=C(C1=O)C3=NC4=CC=CC=C4N=C3N2C5=CC6=C(C=C5)OCCO6)C
InChI=1S/C24H21N5O3/c1-3-10-28-14(2)25-22-20(24(28)30)21-23(27-17-7-5-4-6-16(17)26-21)29(22)15-8-9-18-19(13-15)32-12-11-31-18/h4-9,13H,3,10-12H2,1-2H3
VSUYBZWZMQGEKE-UHFFFAOYSA-N
CCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc2c(c1)OCCO2
590
658,900
C1CN(C(=O)N1)C(=O)N(C2=CC=CC=C2)C3=CC=CC=C3
InChI=1S/C16H15N3O2/c20-15-17-11-12-18(15)16(21)19(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,20)
QPSZHFMJGUIKJD-UHFFFAOYSA-N
O=C1NCCN1C(=O)N(c1ccccc1)c1ccccc1
590
799,552
C1=CC2=NC3=C(N2C=C1)N=C4N3C=CC=C4
InChI=1S/C12H8N4/c1-3-7-15-9(5-1)13-11-12(15)14-10-6-2-4-8-16(10)11/h1-8H
ANMGHQUYEIIMOP-UHFFFAOYSA-N
c1ccn2c(c1)nc1c2nc2ccccn21
590
658,794
CN1C2=C(C(NC1=O)C3=CC=CC=C3)C(=O)N(C2)CCC4=CC(=C(C=C4)OC)OC
InChI=1S/C23H25N3O4/c1-25-17-14-26(12-11-15-9-10-18(29-2)19(13-15)30-3)22(27)20(17)21(24-23(25)28)16-7-5-4-6-8-16/h4-10,13,21H,11-12,14H2,1-3H3,(H,24,28)
NEUZVZZGGGAALF-UHFFFAOYSA-N
COc1ccc(CCN2CC3=C(C2=O)C(c2ccccc2)NC(=O)N3C)cc1OC
590
708,443
C1COCCN1S(=O)(=O)C2=C3C=CC=C4C3=C(C=C2)NC4=O
InChI=1S/C15H14N2O4S/c18-15-11-3-1-2-10-13(5-4-12(16-15)14(10)11)22(19,20)17-6-8-21-9-7-17/h1-5H,6-9H2,(H,16,18)
ZDULWWLCYAFFSI-UHFFFAOYSA-N
O=C1Nc2ccc(S(=O)(=O)N3CCOCC3)c3cccc1c23
590
3,234,693
C1CC1N2C(=O)C=NC3=CN=C(N=C32)N4CCNCC4
InChI=1S/C13H16N6O/c20-11-8-15-10-7-16-13(18-5-3-14-4-6-18)17-12(10)19(11)9-1-2-9/h7-9,14H,1-6H2
ZVGCSAQIFPTPAJ-UHFFFAOYSA-N
O=c1cnc2cnc(N3CCNCC3)nc2n1C1CC1
590
657,720
C1CCC(CC1)N2CCC3=C(C4=CC=CC=C4N=C32)N
InChI=1S/C17H21N3/c18-16-13-8-4-5-9-15(13)19-17-14(16)10-11-20(17)12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2,(H2,18,19)
IVZOSCLDRXLTLK-UHFFFAOYSA-N
Nc1c2c(nc3ccccc13)N(C1CCCCC1)CC2
590
658,069
CCCCN1C2=C(C3=C(S2)COC(C3)(C)C)C(=O)N(C1=O)C
InChI=1S/C16H22N2O3S/c1-5-6-7-18-14-12(13(19)17(4)15(18)20)10-8-16(2,3)21-9-11(10)22-14/h5-9H2,1-4H3
CAQPAUGGFIKACH-UHFFFAOYSA-N
CCCCn1c(=O)n(C)c(=O)c2c3c(sc21)COC(C)(C)C3
590
2,566,755
CC(=O)N1CCN(CC1)C2=NC3=CC4=C(C=C3N=C2NS(=O)(=O)C5=CC=CC=C5)OCCO4
InChI=1S/C22H23N5O5S/c1-15(28)26-7-9-27(10-8-26)22-21(25-33(29,30)16-5-3-2-4-6-16)23-17-13-19-20(14-18(17)24-22)32-12-11-31-19/h2-6,13-14H,7-12H2,1H3,(H,23,25)
KTOPYRZYHHGYEV-UHFFFAOYSA-N
CC(=O)N1CCN(c2nc3cc4c(cc3nc2NS(=O)(=O)c2ccccc2)OCCO4)CC1
590
3,234,957
CC1=CC(=CC=C1)CNC2=NC=NC(=C2)C3=CC=C(C=C3)N(C)C
InChI=1S/C20H22N4/c1-15-5-4-6-16(11-15)13-21-20-12-19(22-14-23-20)17-7-9-18(10-8-17)24(2)3/h4-12,14H,13H2,1-3H3,(H,21,22,23)
FGYGYWRCAIZOAE-UHFFFAOYSA-N
Cc1cccc(CNc2cc(-c3ccc(N(C)C)cc3)ncn2)c1
590
724,063
CN(C)C1=C(N=C(O1)C2=CC=CC=C2)C(=O)OC
InChI=1S/C13H14N2O3/c1-15(2)12-10(13(16)17-3)14-11(18-12)9-7-5-4-6-8-9/h4-8H,1-3H3
HTSAXOAXYJMIKF-UHFFFAOYSA-N
COC(=O)c1nc(-c2ccccc2)oc1N(C)C
590
3,236,136
CN1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)NC=C(C3=O)C(=O)O
InChI=1S/C15H17N3O5S/c1-17-4-6-18(7-5-17)24(22,23)10-2-3-13-11(8-10)14(19)12(9-16-13)15(20)21/h2-3,8-9H,4-7H2,1H3,(H,16,19)(H,20,21)
GSFUWHFVLBIOAY-UHFFFAOYSA-N
CN1CCN(S(=O)(=O)c2ccc3[nH]cc(C(=O)O)c(=O)c3c2)CC1
593
648,990
C1=CC=C(C=C1)S(=O)(=O)NC2=NC3=CC=CC=C3N2
InChI=1S/C13H11N3O2S/c17-19(18,10-6-2-1-3-7-10)16-13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H2,14,15,16)
QPSNJOBQYYGDNF-UHFFFAOYSA-N
O=S(=O)(Nc1nc2ccccc2[nH]1)c1ccccc1
End of preview. Expand in Data Studio

Simeonov2008: PubChem Bioassay Active Compounds

Overview

Active compounds from PubChem qHTS bioassay screenings (AIDs: 587, 588, 590, 591, 592, 593, 594) based on Simeonov et al. (2008). SMILES were sanitized using RDKit MolStandardize.

Metric Value
Total rows 7109
Unique compounds 6743
Assays 6

Quick Start 

from datasets import load_dataset

# Load dataset
dataset = load_dataset("jpraise/Simeonov2008")

# Get full data as DataFrame
df = dataset['full'].to_pandas()
print(df.head())

Data Fields

Column Description
AID PubChem Assay ID
CID PubChem Compound ID
SMILES Original SMILES from PubChem
InChI IUPAC InChI identifier
InChIKey Hashed InChI key
SMILES_sanitized Standardized SMILES via RDKit

Assays

AID Link
587 PubChem
588 PubChem
590 PubChem
591 PubChem
592 PubChem
593 PubChem
594 PubChem

SMILES Sanitization

RDKit MolStandardize pipeline:

  1. LargestFragmentChooser - Remove salts/counterions
  2. Normalizer - Standardize functional groups
  3. Uncharger - Neutralize charges
  4. TautomerEnumerator - Canonicalize tautomers

Citation 

@article{simeonov2008,
  title={Fluorescence spectroscopic profiling of compound libraries},
  author={Simeonov, Anton and Jadhav, Ajit and Thomas, Craig J and others},
  journal={Journal of Medicinal Chemistry},
  volume={51},
  number={8},
  pages={2363--2371},
  year={2008},
  doi={10.1021/jm701301m}
}

License

CC-BY-4.0. Source data from PubChem (public domain).

Downloads last month
12
Size of downloaded dataset files:
2.01 MB
Size of the auto-converted Parquet files:
2.01 MB
Number of rows:
14,218