smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1csc(-c2nc3cc4ccccc4cc3nc2-c2cccs2)c1 ZINC000001485993 209755037 /nfs/dbraw/zinc/75/50/37/209755037.db2.gz KJGKKTZSQZGMIO-UHFFFAOYSA-N 0 0 344.464 6.240 1 5 EKBFRN CCCCCC(=O)c1ccc2[nH]c3c(c2c1)c(C)c([N+](=O)[O-])cc3C ZINC000001633351 209771571 /nfs/dbraw/zinc/77/15/71/209771571.db2.gz PRXOEVBGDSMKHD-UHFFFAOYSA-N 0 0 338.407 5.609 1 5 EKBFRN O=[N+]([O-])C1=Cc2cc(Cl)ccc2O[C@H]1c1cccc2ccccc21 ZINC000001642543 201358440 /nfs/dbraw/zinc/35/84/40/201358440.db2.gz YMXKIRWWZRAINA-IBGZPJMESA-N 0 0 337.762 5.245 1 5 EKBFRN O=[N+]([O-])c1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2 ZINC000001841946 209798607 /nfs/dbraw/zinc/79/86/07/209798607.db2.gz GOPUMYRJSKUMAN-UHFFFAOYSA-N 0 0 332.526 5.453 1 5 EKBFRN O=[N+]([O-])c1ccc2nc3c(nc2c1)-c1c2c-3cccc2cc2ccccc12 ZINC000001862405 209800809 /nfs/dbraw/zinc/80/08/09/209800809.db2.gz VYGXGLDGKWWWNU-UHFFFAOYSA-N 0 0 349.349 5.492 1 5 EKBFRN O=[N+]([O-])c1ccc(-c2cc(-c3ccncc3)c(-c3ccccc3)[nH]2)cc1 ZINC000003832045 210078626 /nfs/dbraw/zinc/07/86/26/210078626.db2.gz HKDMFCFZBNJOPS-UHFFFAOYSA-N 0 0 341.370 5.319 1 5 EKBFRN O=[N+]([O-])c1cccc(-c2cc(-c3ccncc3)c(-c3ccccc3)[nH]2)c1 ZINC000003832079 210078104 /nfs/dbraw/zinc/07/81/04/210078104.db2.gz RGZLDMQEPQXOPS-UHFFFAOYSA-N 0 0 341.370 5.319 1 5 EKBFRN Cc1cc(Nc2cccc3ccccc32)c2ccc3ccccc3c2n1 ZINC000005587590 210496096 /nfs/dbraw/zinc/49/60/96/210496096.db2.gz WSBIWUJQNJYAPR-UHFFFAOYSA-N 0 0 334.422 6.593 1 5 EKBFRN Oc1ccc2ccc3[nH]c4c(cccc4-c4ccc(Cl)cc4)c3c2c1 ZINC000014945704 211773440 /nfs/dbraw/zinc/77/34/40/211773440.db2.gz RCMJBRZIHXIZRA-UHFFFAOYSA-N 0 0 343.813 6.500 1 5 EKBFRN CCC[N+]1([O-])CCc2ccccc2Oc2c(Cl)cc(Cl)cc21 ZINC000026401857 202142832 /nfs/dbraw/zinc/14/28/32/202142832.db2.gz AQSHFIFLIALMKU-UHFFFAOYSA-N 0 0 338.234 5.557 1 5 EKBFRN COc1cccc2c1nc1ccccc1c2Oc1ccc(C(C)=O)cc1 ZINC000027526164 202156631 /nfs/dbraw/zinc/15/66/31/202156631.db2.gz JFVYQHYBFKPLKQ-UHFFFAOYSA-N 0 0 343.382 5.392 1 5 EKBFRN c1ccc(-c2ccc(-c3cnc4ccc5ccncc5c4c3)cc2)cc1 ZINC000028957582 202179715 /nfs/dbraw/zinc/17/97/15/202179715.db2.gz CXNCGBGJMAZVQS-UHFFFAOYSA-N 0 0 332.406 6.117 1 5 EKBFRN Clc1ccccc1-c1nc2c(s1)c1ccccc1c1ccccc21 ZINC000029135738 212654060 /nfs/dbraw/zinc/65/40/60/212654060.db2.gz VVUCVIOCLRUJRJ-UHFFFAOYSA-N 0 0 345.854 6.923 1 5 EKBFRN Clc1ccccc1-c1nc2c([nH]1)c1ccccc1c1ccccc21 ZINC000029135851 212654194 /nfs/dbraw/zinc/65/41/94/212654194.db2.gz WANOSZNOBPFLFO-UHFFFAOYSA-N 0 0 328.802 6.190 1 5 EKBFRN Fc1cccc(Cl)c1-c1nc2c([nH]1)c1ccccc1c1ccccc21 ZINC000029135901 202181338 /nfs/dbraw/zinc/18/13/38/202181338.db2.gz WVNNQKBSDUJVPA-UHFFFAOYSA-N 0 0 346.792 6.329 1 5 EKBFRN CCOC(=O)c1sc(SC)c2c1ccc1c3ccccc3[nH]c12 ZINC000029474252 202187696 /nfs/dbraw/zinc/18/76/96/202187696.db2.gz YARSXQCGAVNSAD-UHFFFAOYSA-N 0 0 341.457 5.434 1 5 EKBFRN O=[N+]([O-])c1ccc(COc2c3ccsc3cc3ccccc32)cc1 ZINC000035080128 202286134 /nfs/dbraw/zinc/28/61/34/202286134.db2.gz YPYOELUQAADRMB-UHFFFAOYSA-N 0 0 335.384 5.542 1 5 EKBFRN [O-][N+]1(Cc2ccccc2)CCc2ccc3sc4ccccc4c3c2C1 ZINC000036216431 213077380 /nfs/dbraw/zinc/07/73/80/213077380.db2.gz PGRSEHXQPITUAU-UHFFFAOYSA-N 0 0 345.467 5.625 1 5 EKBFRN O=c1c2ccccc2ccc2cc(Nc3ccc(F)cc3F)ccc21 ZINC000040406087 213299678 /nfs/dbraw/zinc/29/96/78/213299678.db2.gz HQDWZDZNCCZBRC-UHFFFAOYSA-N 0 0 333.337 5.375 1 5 EKBFRN c1ccc(Oc2ccc3nc4c5c(c[nH]c-4c3c2)[nH]c2ccccc25)cc1 ZINC000040431351 202438833 /nfs/dbraw/zinc/43/88/33/202438833.db2.gz HJMVQUYBHUYUIE-UHFFFAOYSA-N 0 0 349.393 6.143 1 5 EKBFRN O=Cc1c[nH]c2c1ccc1c3cc(-c4ccc(F)cc4)ccc3[nH]c12 ZINC000045261233 202547996 /nfs/dbraw/zinc/54/79/96/202547996.db2.gz QLMWVRUUEQQJKG-UHFFFAOYSA-N 0 0 328.346 5.421 1 5 EKBFRN COc1cccc(-c2ccc3[nH]c4c(ccc5c(C=O)c[nH]c54)c3c2)c1 ZINC000045298752 213722458 /nfs/dbraw/zinc/72/24/58/213722458.db2.gz QATLODFZJKYGRA-UHFFFAOYSA-N 0 0 340.382 5.291 1 5 EKBFRN COc1cccc(Nc2c3c4ccccc4oc3nc3ccccc32)c1 ZINC000045300516 213722185 /nfs/dbraw/zinc/72/21/85/213722185.db2.gz TXJQJFOHYASESR-UHFFFAOYSA-N 0 0 340.382 5.886 1 5 EKBFRN COc1ccc(-c2coc3c2c(=O)oc2c3ccc3ccccc32)cc1 ZINC000045367066 202550285 /nfs/dbraw/zinc/55/02/85/202550285.db2.gz AQKHMUHNEQUALY-UHFFFAOYSA-N 0 0 342.350 5.368 1 5 EKBFRN Cc1cc(=O)oc2c1ccc1c(O[C@@H](C)c3ccccc3)cccc12 ZINC000049784149 214031798 /nfs/dbraw/zinc/03/17/98/214031798.db2.gz XOSJXMOUZTWNDU-HNNXBMFYSA-N 0 0 330.383 5.395 1 5 EKBFRN Cc1cc(=O)oc2c1ccc1c(O[C@H](C)c3ccccc3)cccc12 ZINC000049784150 202627570 /nfs/dbraw/zinc/62/75/70/202627570.db2.gz XOSJXMOUZTWNDU-OAHLLOKOSA-N 0 0 330.383 5.395 1 5 EKBFRN O=c1cc(Nc2cccc3ccccc32)c2ccc3ccccc3c2o1 ZINC000053243130 214172285 /nfs/dbraw/zinc/17/22/85/214172285.db2.gz WYPGWTJISRCVRT-UHFFFAOYSA-N 0 0 337.378 5.843 1 5 EKBFRN Cc1ccc([C@@H]2CC(c3c4ccccc4cc4ccccc43)=NN2)cc1 ZINC000071319355 215760050 /nfs/dbraw/zinc/76/00/50/215760050.db2.gz PGHPUXDOJHJKLB-QFIPXVFZSA-N 0 0 336.438 5.740 1 5 EKBFRN Cc1c2c3cc(Br)ccc3n(C)c2c(C)c2ccncc12 ZINC000072114255 216011055 /nfs/dbraw/zinc/01/10/55/216011055.db2.gz NLSUJHPLOGTMNB-UHFFFAOYSA-N 0 0 339.236 5.259 1 5 EKBFRN CN(c1ccc([N+](=O)[O-])cc1)c1cc2c(c3c1ccn3C)[C@@H]1CC[C@H]2C1 ZINC000072136762 216024473 /nfs/dbraw/zinc/02/44/73/216024473.db2.gz HXIUEXRFXKVREO-UONOGXRCSA-N 0 0 347.418 5.219 1 5 EKBFRN CN(c1ccc([N+](=O)[O-])cc1)c1cc2c(c3c1ccn3C)[C@H]1CC[C@@H]2C1 ZINC000072136763 216024733 /nfs/dbraw/zinc/02/47/33/216024733.db2.gz HXIUEXRFXKVREO-KGLIPLIRSA-N 0 0 347.418 5.219 1 5 EKBFRN O=[N+]([O-])c1ccc2[nH]c(-c3cccc4c5ccccc5ccc34)nc2c1 ZINC000082153502 203499557 /nfs/dbraw/zinc/49/95/57/203499557.db2.gz YCDRZVSFEPEBLA-UHFFFAOYSA-N 0 0 339.354 5.445 1 5 EKBFRN CC(C)=CCCC(C)=CCc1ccc(=O)c2nc3cccc(O)c3[nH]c1-2 ZINC000083920694 201367372 /nfs/dbraw/zinc/36/73/72/201367372.db2.gz KKTBUJKAFHLZPF-XNTDXEJSSA-N 0 0 348.446 5.429 1 5 in-vitro EKBFRN O=[N+]([O-])c1ccc(SN2c3ccccc3C=Cc3ccccc32)cc1 ZINC000084605020 217620263 /nfs/dbraw/zinc/62/02/63/217620263.db2.gz TZBSERXMPTVFSJ-UHFFFAOYSA-N 0 0 346.411 5.924 1 5 EKBFRN O=[N+]([O-])c1ccc(SN2c3ccccc3Cc3ccccc32)cc1 ZINC000084605022 132820720 /nfs/dbraw/zinc/82/07/20/132820720.db2.gz LEHVAUHMFFVNBQ-UHFFFAOYSA-N 0 0 334.400 5.344 1 5 EKBFRN O=[N+]([O-])c1ccc(SN2c3ccccc3N=Nc3ccccc32)cc1 ZINC000084617736 217621785 /nfs/dbraw/zinc/62/17/85/217621785.db2.gz JTSLAYDWNLZNHK-UHFFFAOYSA-N 0 0 348.387 6.169 1 5 EKBFRN Oc1cnc2oc3c(cc(O)c4ccccc34)c2c1-c1ccccc1 ZINC000095552170 218435033 /nfs/dbraw/zinc/43/50/33/218435033.db2.gz ULWKEYMEZWWCRY-UHFFFAOYSA-N 0 0 327.339 5.212 1 5 EKBFRN CCCCN1C(=O)c2cccc3c4oc5ccccc5c4cc(c32)C1=O ZINC000095587676 218441455 /nfs/dbraw/zinc/44/14/55/218441455.db2.gz NTEUSJLTOVIOEI-UHFFFAOYSA-N 0 0 343.382 5.135 1 5 EKBFRN CC(C)CCC[C@@H](C)[C@H]1CCC2=C(CCC[N+](C)(C)[O-])CCC[C@@]21C ZINC000096269542 717141352 /nfs/dbraw/zinc/14/13/52/717141352.db2.gz AAPCFZNITYDUBV-KJXAQDMKSA-N 0 0 349.603 6.700 1 5 EKBFRN O=C(c1c2ccccc2oc1-c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000096922066 218899769 /nfs/dbraw/zinc/89/97/69/218899769.db2.gz PTPSAWSUHNTXFC-UHFFFAOYSA-N 0 0 343.338 5.239 1 5 EKBFRN c1ccc2c(c1)cccc2-c1nc2cc3nc4ccccc4nc3cc2[nH]1 ZINC000098084290 219080835 /nfs/dbraw/zinc/08/08/35/219080835.db2.gz KGTRNZSRUAPMIH-UHFFFAOYSA-N 0 0 346.393 5.480 1 5 EKBFRN Brc1ccc2[nH]c3c([nH]cc4nc5ccccc5c3-4)c2c1 ZINC000100660612 219103436 /nfs/dbraw/zinc/10/34/36/219103436.db2.gz PYRBLFDTRKPBCC-UHFFFAOYSA-N 0 0 336.192 5.065 1 5 EKBFRN Brc1cccc2c1[nH]c1c2[nH]cc2nc3ccccc3c1-2 ZINC000100660616 219103633 /nfs/dbraw/zinc/10/36/33/219103633.db2.gz JWMHUYGTQBXFLA-UHFFFAOYSA-N 0 0 336.192 5.065 1 5 EKBFRN Brc1ccc2c(c1)[nH]c1c2[nH]cc2nc3ccccc3c1-2 ZINC000100660619 219103737 /nfs/dbraw/zinc/10/37/37/219103737.db2.gz FBBHIITYGMPFBB-UHFFFAOYSA-N 0 0 336.192 5.065 1 5 EKBFRN Brc1ccc2[nH]c3cnc4c5ccccc5[nH]c4c3c2c1 ZINC000100660647 219104500 /nfs/dbraw/zinc/10/45/00/219104500.db2.gz WDJCYDJVUYJYGK-UHFFFAOYSA-N 0 0 336.192 5.065 1 5 EKBFRN Clc1ccc2[nH]c3cnc4c5cccc(Cl)c5[nH]c4c3c2c1 ZINC000100660660 219104350 /nfs/dbraw/zinc/10/43/50/219104350.db2.gz RNWACYSDGIGSKX-UHFFFAOYSA-N 0 0 326.186 5.609 1 5 EKBFRN Cn1cc2c3cc(Br)ccc3nc-2c2cc(Cl)ccc21 ZINC000102924406 219241754 /nfs/dbraw/zinc/24/17/54/219241754.db2.gz HLLMQAJIHXLHER-UHFFFAOYSA-N 0 0 345.627 5.247 1 5 EKBFRN Cn1cc2c3cc(Br)ccc3nc-2c2ccc(Cl)cc21 ZINC000102924412 219241773 /nfs/dbraw/zinc/24/17/73/219241773.db2.gz DBYUQTHOWRKQGP-UHFFFAOYSA-N 0 0 345.627 5.247 1 5 EKBFRN O=c1cc(-c2ccc(N3CCCC3)cc2)oc2c3ccccc3ccc12 ZINC000102949732 204056540 /nfs/dbraw/zinc/05/65/40/204056540.db2.gz MIRDRGGSQURGEJ-UHFFFAOYSA-N 0 0 341.410 5.213 1 5 EKBFRN Cn1c2nc3ccccc3c-2c(Cl)c2cc(Br)ccc21 ZINC000102999824 219246774 /nfs/dbraw/zinc/24/67/74/219246774.db2.gz YBJPTGMDQCBXJH-UHFFFAOYSA-N 0 0 345.627 5.247 1 5 EKBFRN Cn1c2nc3ccccc3c-2c(Cl)c2cc(C(F)(F)F)ccc21 ZINC000103172639 219265876 /nfs/dbraw/zinc/26/58/76/219265876.db2.gz PGCZUXYCQJNYOW-UHFFFAOYSA-N 0 0 334.728 5.504 1 5 EKBFRN CCC[N@+]1([O-])CCc2ccccc2Oc2c(Cl)cc(Cl)cc21 ZINC000253694076 717167881 /nfs/dbraw/zinc/16/78/81/717167881.db2.gz AQSHFIFLIALMKU-FQEVSTJZSA-N 0 0 338.234 5.557 1 5 EKBFRN CCC[N@@+]1([O-])CCc2ccccc2Oc2c(Cl)cc(Cl)cc21 ZINC000253694084 717167812 /nfs/dbraw/zinc/16/78/12/717167812.db2.gz AQSHFIFLIALMKU-HXUWFJFHSA-N 0 0 338.234 5.557 1 5 EKBFRN [O-][N@@+]1(Cc2ccccc2)CCc2ccc3sc4ccccc4c3c2C1 ZINC000253991648 717169486 /nfs/dbraw/zinc/16/94/86/717169486.db2.gz PGRSEHXQPITUAU-HSZRJFAPSA-N 0 0 345.467 5.625 1 5 EKBFRN [O-][N@+]1(Cc2ccccc2)CCc2ccc3sc4ccccc4c3c2C1 ZINC000253991651 717169471 /nfs/dbraw/zinc/16/94/71/717169471.db2.gz PGRSEHXQPITUAU-QHCPKHFHSA-N 0 0 345.467 5.625 1 5 EKBFRN CCC(CC)[C@H]1O[C@@H](c2ccc([N+](=O)[O-])cc2)O[C@H]2CCCC[C@@H]12 ZINC000004565456 210221942 /nfs/dbraw/zinc/22/19/42/210221942.db2.gz JZAOGXMHBXOVBR-HCXYKTFWSA-N 0 0 333.428 5.004 2 5 EKBFRN CCC(CC)[C@@H]1O[C@@H](c2ccc([N+](=O)[O-])cc2)O[C@H]2CCCC[C@H]21 ZINC000004565457 210222553 /nfs/dbraw/zinc/22/25/53/210222553.db2.gz JZAOGXMHBXOVBR-XWSJACJDSA-N 0 0 333.428 5.004 2 5 EKBFRN CCC(CC)[C@H]1O[C@@H](c2ccc([N+](=O)[O-])cc2)O[C@H]2CCCC[C@H]12 ZINC000004565458 210221925 /nfs/dbraw/zinc/22/19/25/210221925.db2.gz JZAOGXMHBXOVBR-OKYOBFRVSA-N 0 0 333.428 5.004 2 5 EKBFRN CCC(CC)[C@@H]1O[C@@H](c2ccc([N+](=O)[O-])cc2)O[C@H]2CCCC[C@@H]21 ZINC000004565459 210222621 /nfs/dbraw/zinc/22/26/21/210222621.db2.gz JZAOGXMHBXOVBR-VJANTYMQSA-N 0 0 333.428 5.004 2 5 EKBFRN COc1cccc2oc3cc(-c4ccc5[nH]ccc5c4)ccc3c(=O)c12 ZINC000015935766 211870079 /nfs/dbraw/zinc/87/00/79/211870079.db2.gz SMFRTESAWGAGAJ-UHFFFAOYSA-N 0 0 341.366 5.103 3 5 EKBFRN O=[N+]([O-])c1ccc(-c2c3cc(F)ccc3cnc2-c2ccccc2)cc1 ZINC000036388756 213093856 /nfs/dbraw/zinc/09/38/56/213093856.db2.gz MARAMZAUIOXFDZ-UHFFFAOYSA-N 0 0 344.345 5.616 3 5 EKBFRN O=[N+]([O-])c1ccc(-c2c3ccc(F)cc3cnc2-c2ccccc2)cc1 ZINC000036388762 213093416 /nfs/dbraw/zinc/09/34/16/213093416.db2.gz MMUZIYUYLFUFQO-UHFFFAOYSA-N 0 0 344.345 5.616 3 5 EKBFRN O=[N+]([O-])c1cccc(-c2c3ccc(F)cc3cnc2-c2ccccc2)c1 ZINC000036388764 202324962 /nfs/dbraw/zinc/32/49/62/202324962.db2.gz RHVVROAVINWUGT-UHFFFAOYSA-N 0 0 344.345 5.616 3 5 EKBFRN O=[N+]([O-])c1cccc(-c2c3cc(F)ccc3cnc2-c2ccccc2)c1 ZINC000036388767 213093727 /nfs/dbraw/zinc/09/37/27/213093727.db2.gz XCWCLZYBTMGFPD-UHFFFAOYSA-N 0 0 344.345 5.616 3 5 EKBFRN