smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc([C@@H]2CCCN(C(=O)c3cc(F)cc(Cl)c3O)C2)sc1C ZINC000408409631 1092677190 /nfs/dbraw/zinc/67/71/90/1092677190.db2.gz AQJZNWAOXRIYQC-LLVKDONJSA-N 0 2 368.861 4.278 10 0 FIAELN O=c1c(Cc2ccccc2)c(O)n(-c2ccccc2)c(=O)n1-c1ccccc1 ZINC000103605132 132237658 /nfs/dbraw/zinc/23/76/58/132237658.db2.gz LSSPOECIMGNPPD-UHFFFAOYSA-N 0 2 370.408 4.045 10 0 FIAELN CCc1cc(Nc2cccc(C(=O)[O-])c2)nc(N2CCc3ccccc3C2)[nH+]1 ZINC000045947666 536153422 /nfs/dbraw/zinc/15/34/22/536153422.db2.gz RLLUTVCJYCNQNR-UHFFFAOYSA-N 0 2 374.444 4.044 10 0 FIAELN CC(=O)c1cc(Cl)cc(Cc2cc(Cl)cc(C(C)=O)c2O)c1O ZINC000001509106 204011353 /nfs/dbraw/zinc/01/13/53/204011353.db2.gz RKQBHMHLZHAOLR-UHFFFAOYSA-N 0 2 353.201 4.401 10 0 FIAELN COC(=O)c1ccc2nc(Nc3nc4cc(OC)ccc4s3)sc2c1 ZINC000005122844 204192466 /nfs/dbraw/zinc/19/24/66/204192466.db2.gz VHURFGJTQIOIPM-UHFFFAOYSA-N 0 2 371.443 4.445 10 0 FIAELN O=c1c(-c2nc(-c3ccccc3Br)no2)c[nH]c2ccccc21 ZINC000096324550 571068467 /nfs/dbraw/zinc/06/84/67/571068467.db2.gz NLSWNFHUKRKTLV-UHFFFAOYSA-N 0 2 368.190 4.008 10 0 FIAELN COC(C)(C)c1cc2c(cc3occ(-c4ccc(O)cc4)c(=O)c3c2O)o1 ZINC000261492521 571164729 /nfs/dbraw/zinc/16/47/29/571164729.db2.gz ZOHYOAYYYIFCIL-UHFFFAOYSA-N 0 2 366.369 4.499 10 0 FIAELN COc1cccc2sc(Nc3nc4cc5c(cc4s3)OCCO5)nc21 ZINC000004265948 204129728 /nfs/dbraw/zinc/12/97/28/204129728.db2.gz IAAOAKGSBFUJCY-UHFFFAOYSA-N 0 2 371.443 4.429 10 0 FIAELN COC(=O)c1ccc2c(c1)[nH]c(=S)n([C@@H](C)CCc1ccccc1)c2=O ZINC000073660826 522184583 /nfs/dbraw/zinc/18/45/83/522184583.db2.gz FGKFAJMGGJWGHW-ZDUSSCGKSA-N 0 2 368.458 4.039 10 0 FIAELN CCCc1cc(N2CCC[C@H](C(=O)[O-])C2)nc(-c2cccc(Cl)c2)[nH+]1 ZINC000073680573 535397444 /nfs/dbraw/zinc/39/74/44/535397444.db2.gz UOMRXJQDJJAHIK-AWEZNQCLSA-N 0 2 359.857 4.051 10 0 FIAELN CCCC[C@H](CC)Cn1c(=O)c2cc(OC)c(OC)cc2[nH]c1=S ZINC000073659273 521180464 /nfs/dbraw/zinc/18/04/64/521180464.db2.gz HYYVAVDGNJKIGH-LBPRGKRZSA-N 0 2 350.484 4.293 10 0 FIAELN CCCc1cc(N2CCC[C@@H](C(=O)[O-])C2)nc(-c2ccc(Cl)cc2)[nH+]1 ZINC000073680819 132376901 /nfs/dbraw/zinc/37/69/01/132376901.db2.gz TZBOFXPJPYMQDX-CQSZACIVSA-N 0 2 359.857 4.051 10 0 FIAELN O=C(c1ccc(Cl)c(Cl)c1O)N1C[C@@H]2CCC(=O)c3cccc1c32 ZINC000185810737 567866079 /nfs/dbraw/zinc/86/60/79/567866079.db2.gz HAQDWAVMFPPLHX-VIFPVBQESA-N 0 2 362.212 4.420 10 0 FIAELN CCOC(=O)c1c2c(sc1Nc1nc(Cl)nc(Cl)n1)CCCC2 ZINC000008228822 204322691 /nfs/dbraw/zinc/32/26/91/204322691.db2.gz FOVPKKCINSKYEO-UHFFFAOYSA-N 0 2 373.265 4.039 10 0 FIAELN COc1cc2[nH]c(=S)n([C@H](C)CCc3ccccc3)c(=O)c2cc1OC ZINC000073659372 205032612 /nfs/dbraw/zinc/03/26/12/205032612.db2.gz LPUAGTKHZRINGO-CYBMUJFWSA-N 0 2 370.474 4.270 10 0 FIAELN CC(C)c1cc(N2CCC(C(=O)[O-])CC2)nc(-c2ccc(Cl)cc2)[nH+]1 ZINC000073681966 132376980 /nfs/dbraw/zinc/37/69/80/132376980.db2.gz DMFBTJHPXBMHNR-UHFFFAOYSA-N 0 2 359.857 4.221 10 0 FIAELN COc1c(O)c2c(=O)c(CC=C(C)C)c(O)cc-2oc1-c1ccc(O)cc1 ZINC000014762757 560225738 /nfs/dbraw/zinc/22/57/38/560225738.db2.gz VVXGFIWLFZMBCJ-UHFFFAOYSA-N 0 2 368.385 4.094 10 0 biogenic,in-vitro FIAELN COc1c(=O)c2c(O)c(CC=C(C)C)c(O)cc2oc1-c1ccc(O)cc1 ZINC000014762757 560225739 /nfs/dbraw/zinc/22/57/39/560225739.db2.gz VVXGFIWLFZMBCJ-UHFFFAOYSA-N 0 2 368.385 4.094 10 0 biogenic,in-vitro FIAELN O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(Cl)c(Cl)c1O ZINC000185390518 567839850 /nfs/dbraw/zinc/83/98/50/567839850.db2.gz RJGZVSNHANBZEX-DOMZBBRYSA-N 0 2 366.244 4.349 10 0 FIAELN O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(Cl)c(Cl)c1O ZINC000185390553 567839898 /nfs/dbraw/zinc/83/98/98/567839898.db2.gz RJGZVSNHANBZEX-WFASDCNBSA-N 0 2 366.244 4.349 10 0 FIAELN CC(C)(C)OC(=O)N1CCC(C(=O)C=C(O)c2cccc(Cl)c2)CC1 ZINC000100175670 570500743 /nfs/dbraw/zinc/50/07/43/570500743.db2.gz RWBJYKWNIJGNAI-UHFFFAOYSA-N 0 2 365.857 4.129 10 0 FIAELN CCCc1cc(N2CCCC[C@@H]2C(=O)[O-])nc(-c2cccc(Cl)c2)[nH+]1 ZINC000073679579 132376821 /nfs/dbraw/zinc/37/68/21/132376821.db2.gz XAZKRXAZDBFUIU-MRXNPFEDSA-N 0 2 359.857 4.193 10 0 FIAELN CCc1c(C)[nH+]c(-c2ccc(Cl)cc2)nc1N1CCCC[C@@H]1C(=O)[O-] ZINC000073679819 132376894 /nfs/dbraw/zinc/37/68/94/132376894.db2.gz TZWVQSOLVJHDIG-MRXNPFEDSA-N 0 2 359.857 4.111 10 0 FIAELN CCCc1cc(N2CCCC[C@H]2C(=O)[O-])nc(-c2cccc(Cl)c2)[nH+]1 ZINC000073679583 132376912 /nfs/dbraw/zinc/37/69/12/132376912.db2.gz XAZKRXAZDBFUIU-INIZCTEOSA-N 0 2 359.857 4.193 10 0 FIAELN COc1ccc(CCn2c3ccc(C(=O)[O-])cc3[nH+]c2C(C)C)cc1OC ZINC000040406819 208253632 /nfs/dbraw/zinc/25/36/32/208253632.db2.gz NEHNTZQGVBPOMB-UHFFFAOYSA-N 0 2 368.433 4.118 10 0 FIAELN CCCc1cc(N2CCCC[C@H]2C(=O)[O-])nc(-c2ccc(Cl)cc2)[nH+]1 ZINC000073679809 132376857 /nfs/dbraw/zinc/37/68/57/132376857.db2.gz OKOVMOIVKJLVBB-INIZCTEOSA-N 0 2 359.857 4.193 10 0 FIAELN Nc1nc(Nc2ccc3ccccc3c2)nc(-c2cc(Cl)ccc2O)n1 ZINC000048523188 571308719 /nfs/dbraw/zinc/30/87/19/571308719.db2.gz JNJGRDHRMDJUKH-UHFFFAOYSA-N 0 2 363.808 4.377 10 0 FIAELN O=C(c1ccc(Cl)c(Cl)c1O)N1C[C@H]2CCC(=O)c3cccc1c32 ZINC000185810755 567866074 /nfs/dbraw/zinc/86/60/74/567866074.db2.gz HAQDWAVMFPPLHX-SECBINFHSA-N 0 2 362.212 4.420 10 0 FIAELN COCc1ccc([C@H]2CCCN2C(=O)c2ccc(Cl)c(Cl)c2O)o1 ZINC000186244446 567894234 /nfs/dbraw/zinc/89/42/34/567894234.db2.gz YQCRYLRJPYDXNH-CYBMUJFWSA-N 0 2 370.232 4.416 10 0 FIAELN CCc1c(C)[nH+]c(-c2cccc(Cl)c2)nc1N1CCCC[C@@H]1C(=O)[O-] ZINC000073679593 536069912 /nfs/dbraw/zinc/06/99/12/536069912.db2.gz IKVGRRNOGURFEH-MRXNPFEDSA-N 0 2 359.857 4.111 10 0 FIAELN COc1ccc(-c2coc3cc(O)c(CC=C(C)C)c(=O)c-3c2O)cc1O ZINC000014763011 560097289 /nfs/dbraw/zinc/09/72/89/560097289.db2.gz YQEPOQVRUDADPH-UHFFFAOYSA-N 0 2 368.385 4.094 10 0 endogenous,in-man FIAELN O=C([O-])c1cc(Nc2ccc(Br)cc2Br)cc[nH+]1 ZINC000104169481 209259619 /nfs/dbraw/zinc/25/96/19/209259619.db2.gz PQJLYPYATAFIAA-UHFFFAOYSA-N 0 2 372.016 4.048 10 0 FIAELN COc1ccc(C2=NN(c3ccc(OC(F)(F)F)cc3)C(=O)C2)cc1 ZINC000100124727 209208875 /nfs/dbraw/zinc/20/88/75/209208875.db2.gz ZTPXWLBGFFQWQN-UHFFFAOYSA-N 0 2 350.296 4.152 10 0 FIAELN CCc1c(C)[nH+]c(-c2cccc(Cl)c2)nc1N1CCCC[C@H]1C(=O)[O-] ZINC000073679599 536070339 /nfs/dbraw/zinc/07/03/39/536070339.db2.gz IKVGRRNOGURFEH-INIZCTEOSA-N 0 2 359.857 4.111 10 0 FIAELN CCc1c(C)[nH+]c(-c2ccc(Cl)cc2)nc1N1CCCC[C@H]1C(=O)[O-] ZINC000073679822 132376855 /nfs/dbraw/zinc/37/68/55/132376855.db2.gz TZWVQSOLVJHDIG-INIZCTEOSA-N 0 2 359.857 4.111 10 0 FIAELN CC(C)c1cc(N2CCC[C@H](C(=O)[O-])C2)nc(-c2ccc(Cl)cc2)[nH+]1 ZINC000073680805 132376861 /nfs/dbraw/zinc/37/68/61/132376861.db2.gz IQINUTZXTZPOPC-AWEZNQCLSA-N 0 2 359.857 4.221 10 0 FIAELN CC(C)c1cc(N2CCCC[C@@H]2C(=O)[O-])nc(-c2ccc(Cl)cc2)[nH+]1 ZINC000073679793 535369424 /nfs/dbraw/zinc/36/94/24/535369424.db2.gz PMZALUZRDZHBEX-MRXNPFEDSA-N 0 2 359.857 4.364 10 0 FIAELN O=c1[nH]c(SCc2ccccc2)nc(O)c1C/C=C/c1ccccc1 ZINC000009731596 207284278 /nfs/dbraw/zinc/28/42/78/207284278.db2.gz UAGVFBFZXNPTGD-KPKJPENVSA-N 0 2 350.443 4.024 10 0 FIAELN COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c(O)c1CC=C(C)C ZINC000000896816 210225354 /nfs/dbraw/zinc/22/53/54/210225354.db2.gz AZPLXDBZIQMMMT-UHFFFAOYSA-N 0 2 368.385 4.094 10 0 biogenic,in-vitro FIAELN Cc1[nH+]c(N2CCc3ccccc3C2)nc(Nc2cccc(C(=O)[O-])c2)c1C ZINC000045947600 132375432 /nfs/dbraw/zinc/37/54/32/132375432.db2.gz FOSOPVYLCMHFQM-UHFFFAOYSA-N 0 2 374.444 4.098 10 0 FIAELN CCCc1cc(N2CCC(C(=O)[O-])CC2)nc(-c2ccc(Cl)cc2)[nH+]1 ZINC000073681969 132376989 /nfs/dbraw/zinc/37/69/89/132376989.db2.gz OQCIPNBBZKJVGL-UHFFFAOYSA-N 0 2 359.857 4.051 10 0 FIAELN CCc1cc(Nc2ccc(C(=O)[O-])cc2)nc(N2CCc3ccccc3C2)[nH+]1 ZINC000045947664 536153360 /nfs/dbraw/zinc/15/33/60/536153360.db2.gz PMZQAAJIFWVVCH-UHFFFAOYSA-N 0 2 374.444 4.044 10 0 FIAELN CC(C)(C)c1ccc(Cn2cc(C(=O)O)c(=O)c3cc(F)ccc32)cc1 ZINC000070460682 221332693 /nfs/dbraw/zinc/33/26/93/221332693.db2.gz YNTVBWYUJYCEDD-UHFFFAOYSA-N 0 2 353.393 4.185 10 0 FIAELN CCCc1cc(N2CCCC[C@@H]2C(=O)[O-])nc(-c2ccc(Cl)cc2)[nH+]1 ZINC000073679802 132376823 /nfs/dbraw/zinc/37/68/23/132376823.db2.gz OKOVMOIVKJLVBB-MRXNPFEDSA-N 0 2 359.857 4.193 10 0 FIAELN CCCC[C@@H](CC)Cn1c(=O)c2cc(OC)c(OC)cc2[nH]c1=S ZINC000073659270 521037941 /nfs/dbraw/zinc/03/79/41/521037941.db2.gz HYYVAVDGNJKIGH-GFCCVEGCSA-N 0 2 350.484 4.293 10 0 FIAELN CCCc1cc(N2CCC[C@H](C(=O)[O-])C2)nc(-c2ccc(Cl)cc2)[nH+]1 ZINC000073680815 535397680 /nfs/dbraw/zinc/39/76/80/535397680.db2.gz TZBOFXPJPYMQDX-AWEZNQCLSA-N 0 2 359.857 4.051 10 0 FIAELN CC(C)(C)OC(=O)N1CCC(C(=O)C=C(O)c2ccc(Cl)cc2)CC1 ZINC000100175631 222238083 /nfs/dbraw/zinc/23/80/83/222238083.db2.gz JRHQGYYSZWGNPP-UHFFFAOYSA-N 0 2 365.857 4.129 10 0 FIAELN COc1c(O)c2c(=O)cc(O)c(CC=C(C)C)c-2oc1-c1ccccc1 ZINC000005854429 560203521 /nfs/dbraw/zinc/20/35/21/560203521.db2.gz OYPUUKBKGMMPPS-UHFFFAOYSA-N 0 2 352.386 4.389 10 0 in-vitro FIAELN COc1c(=O)c2c(O)cc(O)c(CC=C(C)C)c2oc1-c1ccccc1 ZINC000005854429 560203522 /nfs/dbraw/zinc/20/35/22/560203522.db2.gz OYPUUKBKGMMPPS-UHFFFAOYSA-N 0 2 352.386 4.389 10 0 in-vitro FIAELN O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(Cl)c(Cl)c1O ZINC000185390573 567839801 /nfs/dbraw/zinc/83/98/01/567839801.db2.gz RJGZVSNHANBZEX-SWLSCSKDSA-N 0 2 366.244 4.349 10 0 FIAELN CCCc1cc(N2CCC[C@@H](C(=O)[O-])C2)nc(-c2cccc(Cl)c2)[nH+]1 ZINC000073680577 132376827 /nfs/dbraw/zinc/37/68/27/132376827.db2.gz UOMRXJQDJJAHIK-CQSZACIVSA-N 0 2 359.857 4.051 10 0 FIAELN Cc1ccccc1C(=O)Nc1ccc([N@@H+]2CCC[C@H](C)C2)cc1C(=O)[O-] ZINC000064588826 136133287 /nfs/dbraw/zinc/13/32/87/136133287.db2.gz KCLCVSIMCLLDOY-AWEZNQCLSA-N 0 2 352.434 4.182 10 0 FIAELN Cc1ccccc1C(=O)Nc1ccc([N@H+]2CCC[C@H](C)C2)cc1C(=O)[O-] ZINC000064588826 136133288 /nfs/dbraw/zinc/13/32/88/136133288.db2.gz KCLCVSIMCLLDOY-AWEZNQCLSA-N 0 2 352.434 4.182 10 0 FIAELN Cc1ccccc1C(=O)Nc1ccc([N@@H+]2CCC[C@@H](C)C2)cc1C(=O)[O-] ZINC000064588828 136133292 /nfs/dbraw/zinc/13/32/92/136133292.db2.gz KCLCVSIMCLLDOY-CQSZACIVSA-N 0 2 352.434 4.182 10 0 FIAELN Cc1ccccc1C(=O)Nc1ccc([N@H+]2CCC[C@@H](C)C2)cc1C(=O)[O-] ZINC000064588828 136133293 /nfs/dbraw/zinc/13/32/93/136133293.db2.gz KCLCVSIMCLLDOY-CQSZACIVSA-N 0 2 352.434 4.182 10 0 FIAELN CC(C)c1cc(N2CCC[C@@H](C(=O)[O-])C2)nc(-c2ccc(Cl)cc2)[nH+]1 ZINC000073680809 535369480 /nfs/dbraw/zinc/36/94/80/535369480.db2.gz IQINUTZXTZPOPC-CQSZACIVSA-N 0 2 359.857 4.221 10 0 FIAELN COc1ccc(C(C)(C)C)cc1NS(=O)(=O)c1cccc2cccnc21 ZINC000001002660 571143068 /nfs/dbraw/zinc/14/30/68/571143068.db2.gz SFFQWCNNOBSSAJ-UHFFFAOYSA-N 0 2 370.474 4.342 10 0 FIAELN Cc1[nH+]c(N2CCc3ccccc3C2)nc(Nc2ccc(C(=O)[O-])cc2)c1C ZINC000045947599 132375360 /nfs/dbraw/zinc/37/53/60/132375360.db2.gz PJGJUQVPUUKQMY-UHFFFAOYSA-N 0 2 374.444 4.098 10 0 FIAELN O=C1c2[nH]nc(-c3cccs3)c2[C@H](c2ccccc2)N1c1nccs1 ZINC000096336150 222116410 /nfs/dbraw/zinc/11/64/10/222116410.db2.gz OUKOFCKWDJNYNL-INIZCTEOSA-N 0 2 364.455 4.345 10 0 FIAELN CC(C)c1cc(N2CCCC[C@H]2C(=O)[O-])nc(-c2ccc(Cl)cc2)[nH+]1 ZINC000073679798 535369594 /nfs/dbraw/zinc/36/95/94/535369594.db2.gz PMZALUZRDZHBEX-INIZCTEOSA-N 0 2 359.857 4.364 10 0 FIAELN COC(=O)c1ccc2c(c1)[nH]c(=S)n([C@H](C)CCc1ccccc1)c2=O ZINC000073660829 522184828 /nfs/dbraw/zinc/18/48/28/522184828.db2.gz FGKFAJMGGJWGHW-CYBMUJFWSA-N 0 2 368.458 4.039 10 0 FIAELN O=C([O-])Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c[nH+]1 ZINC000038231206 571085019 /nfs/dbraw/zinc/08/50/19/571085019.db2.gz QJSMFMHNXGZJOU-UHFFFAOYSA-N 0 2 368.436 4.350 10 0 FIAELN Cc1cc(-c2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)s2)n[nH]1 ZINC000009686480 571116787 /nfs/dbraw/zinc/11/67/87/571116787.db2.gz RXKUOOCMVJYNQD-UHFFFAOYSA-N 0 2 367.883 4.209 10 0 FIAELN COCc1ccc([C@@H]2CCCN2C(=O)c2ccc(Cl)c(Cl)c2O)o1 ZINC000186244425 567894259 /nfs/dbraw/zinc/89/42/59/567894259.db2.gz YQCRYLRJPYDXNH-ZDUSSCGKSA-N 0 2 370.232 4.416 10 0 FIAELN O=C1c2[nH]nc(-c3cccs3)c2[C@@H](c2ccccc2)N1c1nccs1 ZINC000096336149 222116731 /nfs/dbraw/zinc/11/67/31/222116731.db2.gz OUKOFCKWDJNYNL-MRXNPFEDSA-N 0 2 364.455 4.345 10 0 FIAELN O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(Cl)c(Cl)c1O ZINC000185390535 567839901 /nfs/dbraw/zinc/83/99/01/567839901.db2.gz RJGZVSNHANBZEX-IUODEOHRSA-N 0 2 366.244 4.349 10 0 FIAELN Cc1nc([C@H]2CCCN(C(=O)c3cc(F)cc(Cl)c3O)C2)sc1C ZINC000408409632 1092676941 /nfs/dbraw/zinc/67/69/41/1092676941.db2.gz AQJZNWAOXRIYQC-NSHDSACASA-N 0 2 368.861 4.278 10 0 FIAELN CCCc1cc(N2CCC(C(=O)[O-])CC2)nc(-c2cccc(Cl)c2)[nH+]1 ZINC000073681848 132376957 /nfs/dbraw/zinc/37/69/57/132376957.db2.gz BJBZUJJWCQIARO-UHFFFAOYSA-N 0 2 359.857 4.051 10 0 FIAELN