smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(Nc2nc(NNc3ccccc3)nc(C)c2[N+](=O)[O-])cc1 ZINC000004854694 206182298 /nfs/dbraw/zinc/18/22/98/206182298.db2.gz KOEJNRRFXMQHML-UHFFFAOYSA-N 0 2 366.381 3.884 40 5 FHBBLN COc1cc(/C=C2/c3ccccc3N(CC(C)C)C2=O)cc([N+](=O)[O-])c1O ZINC000409121476 570581590 /nfs/dbraw/zinc/58/15/90/570581590.db2.gz VMAGWFDBTIYQAC-NVNXTCNLSA-N 0 2 368.389 3.852 40 5 FHBBLN O=C1CS[C@H](c2ccc(O)c([N+](=O)[O-])c2)N1c1ccc(Cl)cc1 ZINC000408558425 570568101 /nfs/dbraw/zinc/56/81/01/570568101.db2.gz UOGRCWCYKFPKLV-OAHLLOKOSA-N 0 2 350.783 3.732 40 5 FHBBLN O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1ccc2ccccc2c1 ZINC000408627835 570570652 /nfs/dbraw/zinc/57/06/52/570570652.db2.gz OFQWBAHPFLXEER-UHFFFAOYSA-N 0 2 367.386 3.580 40 5 FHBBLN O=C1S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1CC1CCCCC1 ZINC000409137105 570582497 /nfs/dbraw/zinc/58/24/97/570582497.db2.gz TYOUYTLTWUKYKB-OQLLNIDSSA-N 0 2 362.407 3.917 40 5 FHBBLN CC1=NN(c2nc3ccccc3o2)C(=O)C1Cc1cccc([N+](=O)[O-])c1 ZINC000101983759 206227916 /nfs/dbraw/zinc/22/79/16/206227916.db2.gz HAAAYZKLVPYKEF-UHFFFAOYSA-N 0 2 350.334 3.527 40 5 FHBBLN Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1Cc1cccc([N+](=O)[O-])c1 ZINC000101983759 206227921 /nfs/dbraw/zinc/22/79/21/206227921.db2.gz HAAAYZKLVPYKEF-UHFFFAOYSA-N 0 2 350.334 3.527 40 5 FHBBLN CC1=NN(c2nc3ccccc3o2)C(=O)C1Cc1ccc([N+](=O)[O-])cc1 ZINC000101983751 206228577 /nfs/dbraw/zinc/22/85/77/206228577.db2.gz FOKTUTBNWNJSGA-UHFFFAOYSA-N 0 2 350.334 3.527 40 5 FHBBLN Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000101983751 206228581 /nfs/dbraw/zinc/22/85/81/206228581.db2.gz FOKTUTBNWNJSGA-UHFFFAOYSA-N 0 2 350.334 3.527 40 5 FHBBLN CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3ccc(O)c([N+](=O)[O-])c3)N21 ZINC000260772204 571122480 /nfs/dbraw/zinc/12/24/80/571122480.db2.gz MSEYXXXYTHZZNN-JLZZUVOBSA-N 0 2 370.434 3.675 40 5 FHBBLN Cc1ccc(-c2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])o2)cc1Cl ZINC000033873532 571305961 /nfs/dbraw/zinc/30/59/61/571305961.db2.gz VFMNJFFHHKILGC-GQCTYLIASA-N 0 2 373.752 3.776 40 5 FHBBLN CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2O)cc1 ZINC000036569445 570696813 /nfs/dbraw/zinc/69/68/13/570696813.db2.gz HTAWVJZXPTYZMD-UHFFFAOYSA-N 0 2 373.434 3.725 40 5 FHBBLN CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3ccc(O)c([N+](=O)[O-])c3)N21 ZINC000222654406 571145598 /nfs/dbraw/zinc/14/55/98/571145598.db2.gz MSEYXXXYTHZZNN-OAUYIBNBSA-N 0 2 370.434 3.675 40 5 FHBBLN CCOP(=O)(OCC)C(F)(F)[C@@H](C[N+](=O)[O-])c1ccc(OC)cc1 ZINC000306145397 571349613 /nfs/dbraw/zinc/34/96/13/571349613.db2.gz DJUHHQWLIOETFG-ZDUSSCGKSA-N 0 2 367.285 3.914 40 5 FHBBLN COc1ccc(Nc2nc(Nc3ccccn3)nc(C)c2[N+](=O)[O-])cc1 ZINC000005394136 204207063 /nfs/dbraw/zinc/20/70/63/204207063.db2.gz NXQVXLQESBYYAA-UHFFFAOYSA-N 0 2 352.354 3.584 40 5 FHBBLN CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3ccc(O)c([N+](=O)[O-])c3)N21 ZINC000222654526 571145610 /nfs/dbraw/zinc/14/56/10/571145610.db2.gz MSEYXXXYTHZZNN-CSMYWGQOSA-N 0 2 370.434 3.675 40 5 FHBBLN COc1ccc(C(C)C)cc1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000408700034 570572260 /nfs/dbraw/zinc/57/22/60/570572260.db2.gz ABZKIDOMFXLDPF-UHFFFAOYSA-N 0 2 350.396 3.528 40 5 FHBBLN O=C1S/C(=C/c2cccc([N+](=O)[O-])c2O)C(=O)N1CC1CCCCC1 ZINC000409131093 570582046 /nfs/dbraw/zinc/58/20/46/570582046.db2.gz LUWOPELQPYVYSL-NTEUORMPSA-N 0 2 362.407 3.917 40 5 FHBBLN O=C1S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1Cc1ccccc1F ZINC000106697954 570893563 /nfs/dbraw/zinc/89/35/63/570893563.db2.gz KOFCZLSBESUHHL-NVNXTCNLSA-N 0 2 374.349 3.676 40 5 FHBBLN COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc([N+](=O)[O-])cc1C ZINC000223262596 571067585 /nfs/dbraw/zinc/06/75/85/571067585.db2.gz UWJMNZTWHSQHSV-UHFFFAOYSA-N 0 2 364.423 3.836 40 5 FHBBLN O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1cccc2ccccc21 ZINC000408626829 570570690 /nfs/dbraw/zinc/57/06/90/570570690.db2.gz ITHOCBXFNNFMED-UHFFFAOYSA-N 0 2 367.386 3.580 40 5 FHBBLN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1Cc1cccc([N+](=O)[O-])c1 ZINC000101983623 570826191 /nfs/dbraw/zinc/82/61/91/570826191.db2.gz CIEYBYYXTMOZJU-UHFFFAOYSA-N 0 2 366.402 3.995 40 5 FHBBLN CC1=NN(c2nc3ccccc3s2)C(=O)C1Cc1cccc([N+](=O)[O-])c1 ZINC000101983623 570826195 /nfs/dbraw/zinc/82/61/95/570826195.db2.gz CIEYBYYXTMOZJU-UHFFFAOYSA-N 0 2 366.402 3.995 40 5 FHBBLN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000101983619 222288701 /nfs/dbraw/zinc/28/87/01/222288701.db2.gz VSVGEKWRQMQYCN-UHFFFAOYSA-N 0 2 366.402 3.995 40 5 FHBBLN CC1=NN(c2nc3ccccc3s2)C(=O)C1Cc1ccc([N+](=O)[O-])cc1 ZINC000101983619 222288703 /nfs/dbraw/zinc/28/87/03/222288703.db2.gz VSVGEKWRQMQYCN-UHFFFAOYSA-N 0 2 366.402 3.995 40 5 FHBBLN CCOc1ccc(Nc2nc(Nc3ccccn3)nc(C)c2[N+](=O)[O-])cc1 ZINC000005393490 570651246 /nfs/dbraw/zinc/65/12/46/570651246.db2.gz WNOARZQOHKQPFQ-UHFFFAOYSA-N 0 2 366.381 3.974 40 5 FHBBLN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc2c3c(cccc31)CC2 ZINC000028782744 571034121 /nfs/dbraw/zinc/03/41/21/571034121.db2.gz GOLSOKNHHYOPPR-UHFFFAOYSA-N 0 2 354.387 3.647 40 5 FHBBLN Cc1ccc(CN2C(=O)S/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000106703670 570893551 /nfs/dbraw/zinc/89/35/51/570893551.db2.gz IQRBZRXLRJICSN-SXGWCWSVSA-N 0 2 370.386 3.845 40 5 FHBBLN CCOP(=O)(OCC)C(F)(F)[C@H](C[N+](=O)[O-])c1ccc(OC)cc1 ZINC000306145396 210059284 /nfs/dbraw/zinc/05/92/84/210059284.db2.gz DJUHHQWLIOETFG-CYBMUJFWSA-N 0 2 367.285 3.914 40 5 FHBBLN Cc1cccc(CN2C(=O)S/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C2=O)c1 ZINC000106708805 263449951 /nfs/dbraw/zinc/44/99/51/263449951.db2.gz LQWIKVBRNAMDPK-SXGWCWSVSA-N 0 2 370.386 3.845 40 5 FHBBLN COc1ccc2c(c1)Cc1sc(NC(=O)c3ccc([N+](=O)[O-])cc3)nc1-2 ZINC000409054251 570717531 /nfs/dbraw/zinc/71/75/31/570717531.db2.gz TVYGATMNRKGPKH-UHFFFAOYSA-N 0 2 367.386 3.883 40 5 FHBBLN COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000223262512 571067461 /nfs/dbraw/zinc/06/74/61/571067461.db2.gz DGDGXIMVQVKZGC-UHFFFAOYSA-N 0 2 350.396 3.528 40 5 FHBBLN CCCN1C(=O)/C(=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)c2ccccc21 ZINC000409112870 570726034 /nfs/dbraw/zinc/72/60/34/570726034.db2.gz CKQJOTKUWSBGBS-ZROIWOOFSA-N 0 2 354.362 3.606 40 5 FHBBLN COc1ccc(C(C)C)cc1S(=O)(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000408700399 570572436 /nfs/dbraw/zinc/57/24/36/570572436.db2.gz FLZGWAVUZWZFED-UHFFFAOYSA-N 0 2 364.423 3.836 40 5 FHBBLN O=C1S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1Cc1ccccc1 ZINC000106682056 570893080 /nfs/dbraw/zinc/89/30/80/570893080.db2.gz GRZNWVMFBNRWST-DHDCSXOGSA-N 0 2 356.359 3.537 40 5 FHBBLN CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3ccc(O)c([N+](=O)[O-])c3)N21 ZINC000222654464 571145582 /nfs/dbraw/zinc/14/55/82/571145582.db2.gz MSEYXXXYTHZZNN-AFAVFJNCSA-N 0 2 370.434 3.675 40 5 FHBBLN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc2c(c1)Cc1ccccc1-2 ZINC000006214100 571166635 /nfs/dbraw/zinc/16/66/35/571166635.db2.gz BPCWAFBYQSGMMP-UHFFFAOYSA-N 0 2 366.398 3.967 40 5 FHBBLN O=C1Nc2cc(C(F)(F)F)ccc2/C1=C/c1ccc(O)c([N+](=O)[O-])c1 ZINC000409106920 570726464 /nfs/dbraw/zinc/72/64/64/570726464.db2.gz PZMWYOXBFRBQTB-WZUFQYTHSA-N 0 2 350.252 3.812 40 5 FHBBLN O=C1S/C(=C/c2cc([N+](=O)[O-])ccc2O)C(=O)N1CC1CCCCC1 ZINC000409148728 570732503 /nfs/dbraw/zinc/73/25/03/570732503.db2.gz QXICDCZOZWFGAD-OQLLNIDSSA-N 0 2 362.407 3.917 40 5 FHBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(-c3cccc(Cl)c3)o2)[nH]1 ZINC000409388162 570756665 /nfs/dbraw/zinc/75/66/65/570756665.db2.gz KPZZEMTXTIIJGC-GQCTYLIASA-N 0 2 359.725 3.880 40 5 FHBBLN CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3ccc(O)c([N+](=O)[O-])c3)N21 ZINC000222654588 571145678 /nfs/dbraw/zinc/14/56/78/571145678.db2.gz MSEYXXXYTHZZNN-JCURWCKSSA-N 0 2 370.434 3.675 40 5 FHBBLN O=C1CS[C@@H](c2ccc(O)c([N+](=O)[O-])c2)N1c1ccc(Cl)cc1 ZINC000408558422 570567945 /nfs/dbraw/zinc/56/79/45/570567945.db2.gz UOGRCWCYKFPKLV-HNNXBMFYSA-N 0 2 350.783 3.732 40 5 FHBBLN O=C1S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1CCc1ccccc1 ZINC000409008447 570579703 /nfs/dbraw/zinc/57/97/03/570579703.db2.gz YRINOCWHSYJTCU-WJDWOHSUSA-N 0 2 370.386 3.579 40 5 FHBBLN CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3ccc(O)c([N+](=O)[O-])c3)N21 ZINC000260772200 571122433 /nfs/dbraw/zinc/12/24/33/571122433.db2.gz MSEYXXXYTHZZNN-DQYPLSBCSA-N 0 2 370.434 3.675 40 5 FHBBLN Cc1ccc(Cl)cc1-c1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])o1 ZINC000033431194 571305543 /nfs/dbraw/zinc/30/55/43/571305543.db2.gz MASGBBGPGRLFFD-GQCTYLIASA-N 0 2 373.752 3.776 40 5 FHBBLN COc1ccc(NS(=O)(=O)c2ccc(C(C)C)cc2)c([N+](=O)[O-])c1 ZINC000022259159 220381358 /nfs/dbraw/zinc/38/13/58/220381358.db2.gz YPVDUBATQMSZTC-UHFFFAOYSA-N 0 2 350.396 3.528 40 5 FHBBLN CCOc1ccc(Cl)cc1S(=O)(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000408554085 570552895 /nfs/dbraw/zinc/55/28/95/570552895.db2.gz BMNUBVVEMAHLKM-UHFFFAOYSA-N 0 2 370.814 3.756 40 5 FHBBLN CC(C)c1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2O)cc1 ZINC000036550892 571256805 /nfs/dbraw/zinc/25/68/05/571256805.db2.gz NBKLCLAIPKUMTF-UHFFFAOYSA-N 0 2 359.407 3.551 40 5 FHBBLN COc1ccc2c(c1)Cc1sc(NC(=O)c3ccccc3[N+](=O)[O-])nc1-2 ZINC000409051021 570580761 /nfs/dbraw/zinc/58/07/61/570580761.db2.gz GVMNIOOUPIBSAC-UHFFFAOYSA-N 0 2 367.386 3.883 40 5 FHBBLN COc1ccccc1Nc1nc(NNc2ccccc2)nc(C)c1[N+](=O)[O-] ZINC000005394132 570651237 /nfs/dbraw/zinc/65/12/37/570651237.db2.gz OWEZTEJSGUTBAP-UHFFFAOYSA-N 0 2 366.381 3.884 40 5 FHBBLN CC(C)Oc1ccc2ccccc2c1C=Cc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-] ZINC000409323175 570749998 /nfs/dbraw/zinc/74/99/98/570749998.db2.gz OLJKLJFCJIUJMU-HJWRWDBZSA-N 0 2 367.361 3.907 40 5 FHBBLN O=[N+]([O-])c1cc(C(O)=CC(O)(C(F)(F)F)C(F)(F)F)ccc1Cl ZINC000001623545 571161093 /nfs/dbraw/zinc/16/10/93/571161093.db2.gz IMEGKGCTJXHJFZ-UHFFFAOYSA-N 0 2 365.613 3.677 40 5 FHBBLN CCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccc([N+](=O)[O-])cc1C ZINC000223257879 571063846 /nfs/dbraw/zinc/06/38/46/571063846.db2.gz SRGNKVHBYCDOJW-UHFFFAOYSA-N 0 2 370.814 3.756 40 5 FHBBLN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(OC2CCCC2)cc1 ZINC000013670148 571110477 /nfs/dbraw/zinc/11/04/77/571110477.db2.gz OPJKQAJRYKDBGB-UHFFFAOYSA-N 0 2 362.407 3.717 40 5 FHBBLN