smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1nc(N)nc(N)c1-c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1 ZINC000005479328 204210426 /nfs/dbraw/zinc/21/04/26/204210426.db2.gz ZAIWXJILIHUSPC-UHFFFAOYSA-N 0 1 356.430 3.523 40 5 FHBBMN CCOc1ccc(-c2n[nH]c(-c3ccc([N+](=O)[O-])cc3)n2)cc1OCC ZINC000085385267 570536756 /nfs/dbraw/zinc/53/67/56/570536756.db2.gz SQLABCIYXAXRQY-UHFFFAOYSA-N 0 1 354.366 3.844 40 5 FHBBMN COc1cc([N+](=O)[O-])cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c1O ZINC000408811438 570688544 /nfs/dbraw/zinc/68/85/44/570688544.db2.gz LKKLLISDLYXBSR-ZSOIEALJSA-N 0 1 372.358 3.550 40 5 FHBBMN CCc1nc(N)nc(N)c1-c1ccc(N(C)C2CCCCC2)c([N+](=O)[O-])c1 ZINC000005479327 204211289 /nfs/dbraw/zinc/21/12/89/204211289.db2.gz BVMBUIJRKDAMFJ-UHFFFAOYSA-N 0 1 370.457 3.548 40 5 FHBBMN Cc1cccc(-c2n[nH]c(SCC(=O)c3ccc([N+](=O)[O-])cc3)n2)c1 ZINC000005520100 204213197 /nfs/dbraw/zinc/21/31/97/204213197.db2.gz HLCPMORWKVKQAL-UHFFFAOYSA-N 0 1 354.391 3.663 40 5 FHBBMN CCCCOC(=O)c1cc(Cl)c(Sc2nc(C)n[nH]2)c([N+](=O)[O-])c1 ZINC000070462509 571323166 /nfs/dbraw/zinc/32/31/66/571323166.db2.gz XJNRLSIXCQCQPG-UHFFFAOYSA-N 0 1 370.818 3.783 40 5 FHBBMN Cc1cccc(-c2n[nH]c(SCC(=O)c3cccc([N+](=O)[O-])c3)n2)c1 ZINC000019927271 524114310 /nfs/dbraw/zinc/11/43/10/524114310.db2.gz ZTDPDBXANAMNII-UHFFFAOYSA-N 0 1 354.391 3.663 40 5 FHBBMN CCOc1ccc(-c2nc(-c3ccccc3[N+](=O)[O-])n[nH]2)cc1OCC ZINC000085385259 570536764 /nfs/dbraw/zinc/53/67/64/570536764.db2.gz ZSZBUSZIRMFCQH-UHFFFAOYSA-N 0 1 354.366 3.844 40 5 FHBBMN COc1ccc(C(C)C)cc1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1C ZINC000408700786 570572381 /nfs/dbraw/zinc/57/23/81/570572381.db2.gz LVNPFWPHTJDQLB-UHFFFAOYSA-N 0 1 364.423 3.836 40 5 FHBBMN CSc1ccc(Cl)cc1S(=O)(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000223440389 571123398 /nfs/dbraw/zinc/12/33/98/571123398.db2.gz XFLHOZFOZZYRPK-UHFFFAOYSA-N 0 1 358.828 3.771 40 5 FHBBMN Cc1ccc2nc(SCC(=O)Nc3ccc(C)cc3[N+](=O)[O-])[nH]c2c1 ZINC000004486023 206238738 /nfs/dbraw/zinc/23/87/38/206238738.db2.gz QPHMANSPDNZZOC-UHFFFAOYSA-N 0 1 356.407 3.819 40 5 FHBBMN Brc1cccc(-c2nnc3nc4[nH]c5ccccc5c4nn32)c1 ZINC000261365134 206631443 /nfs/dbraw/zinc/63/14/43/206631443.db2.gz QFKLCRCNBAMCRO-UHFFFAOYSA-N 0 1 365.194 3.583 40 5 FHBBMN CCOc1ccc([C@@H](C[N+](=O)[O-])c2c(C)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000100848930 570799330 /nfs/dbraw/zinc/79/93/30/570799330.db2.gz DYCUDEVYZPIGRU-GOSISDBHSA-N 0 1 367.405 3.694 40 5 FHBBMN COc1c(F)c(F)c(C(=O)Nc2cc([N+](=O)[O-])ccc2F)c(F)c1F ZINC000014258301 206309266 /nfs/dbraw/zinc/30/92/66/206309266.db2.gz XMVAQIHQOXAJIW-UHFFFAOYSA-N 0 1 362.210 3.551 40 5 FHBBMN CCSc1ccccc1NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000216390727 206358218 /nfs/dbraw/zinc/35/82/18/206358218.db2.gz RQTMJSFRXGQBQN-UHFFFAOYSA-N 0 1 352.437 3.816 40 5 FHBBMN O=C(Nc1cccc([N+](=O)[O-])c1)C1CCN(Cc2ccccc2F)CC1 ZINC000039761917 571065147 /nfs/dbraw/zinc/06/51/47/571065147.db2.gz AURXCXNXJCDQQN-UHFFFAOYSA-N 0 1 357.385 3.585 40 5 FHBBMN CCOC(=O)C(=Cc1cccs1)c1n[nH]c(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000032598256 570750275 /nfs/dbraw/zinc/75/02/75/570750275.db2.gz RYDUNQAPBFAXKF-GXDHUFHOSA-N 0 1 370.390 3.545 40 5 FHBBMN CCOc1ccc(-c2n[nH]c(-c3cccc([N+](=O)[O-])c3)n2)cc1OCC ZINC000085385264 570536736 /nfs/dbraw/zinc/53/67/36/570536736.db2.gz IITDISMQRTWMMF-UHFFFAOYSA-N 0 1 354.366 3.844 40 5 FHBBMN CCOc1ccc(-c2nc(-c3cccc([N+](=O)[O-])c3)n[nH]2)cc1OCC ZINC000085385264 570536737 /nfs/dbraw/zinc/53/67/37/570536737.db2.gz IITDISMQRTWMMF-UHFFFAOYSA-N 0 1 354.366 3.844 40 5 FHBBMN O=[N+]([O-])c1cccc(NS(=O)(=O)Cc2c(Cl)cccc2Cl)c1 ZINC000013676932 220084367 /nfs/dbraw/zinc/08/43/67/220084367.db2.gz HTZYIQQXTWMJMI-UHFFFAOYSA-N 0 1 361.206 3.844 40 5 FHBBMN COc1ccccc1Nc1nc(Nc2c(C)n[nH]c2C)nc(C)c1[N+](=O)[O-] ZINC000005587284 207108454 /nfs/dbraw/zinc/10/84/54/207108454.db2.gz ZFYBZESESQKVKT-UHFFFAOYSA-N 0 1 369.385 3.529 40 5 FHBBMN COc1ccc2nc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)[nH]c2c1 ZINC000006506606 207143084 /nfs/dbraw/zinc/14/30/84/207143084.db2.gz HVGRQRFITIFNHV-UHFFFAOYSA-N 0 1 372.406 3.519 40 5 FHBBMN Cc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1[N+](=O)[O-] ZINC000005652605 263342904 /nfs/dbraw/zinc/34/29/04/263342904.db2.gz VSWZQGVLAXFZHP-UHFFFAOYSA-N 0 1 360.313 3.723 40 5 FHBBMN O=c1c2ccccc2sc2c(CO)ccc(NCCN3CCCCC3)c12 ZINC000003954467 560191786 /nfs/dbraw/zinc/19/17/86/560191786.db2.gz WKUYEBVLTZDQDV-UHFFFAOYSA-N 0 1 368.502 3.805 40 5 in-vitro FHBBMN O=C1S/C(=C/c2cc(O)ccc2[N+](=O)[O-])C(=O)N1CC1CCCCC1 ZINC000409139378 570731616 /nfs/dbraw/zinc/73/16/16/570731616.db2.gz ANTUYPSUIIALHU-OQLLNIDSSA-N 0 1 362.407 3.917 40 5 FHBBMN CSc1ccc(Cl)cc1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000223438618 571121827 /nfs/dbraw/zinc/12/18/27/571121827.db2.gz UYANCTCLGDPHHU-UHFFFAOYSA-N 0 1 358.828 3.771 40 5 FHBBMN CCOc1ccccc1-c1n[nH]c(Sc2ccc([N+](=O)[O-])cc2C=O)n1 ZINC000408526480 570565398 /nfs/dbraw/zinc/56/53/98/570565398.db2.gz BTPZKMVUHFUPGZ-UHFFFAOYSA-N 0 1 370.390 3.742 40 5 FHBBMN CCCCCN1C(=O)S/C(=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)C1=O ZINC000409215545 570741536 /nfs/dbraw/zinc/74/15/36/570741536.db2.gz AWSJPEOOBCSGLG-LCYFTJDESA-N 0 1 366.395 3.536 40 5 FHBBMN O=[N+]([O-])c1nccn1CCCCCCCCCCCN1CCOCC1 ZINC000095569384 209080447 /nfs/dbraw/zinc/08/04/47/209080447.db2.gz PMPOUNWOSJRUNV-UHFFFAOYSA-N 0 1 352.479 3.634 40 5 FHBBMN Cc1c(NC(=O)C2CCN(Cc3ccccc3F)CC2)cccc1[N+](=O)[O-] ZINC000039761946 571065107 /nfs/dbraw/zinc/06/51/07/571065107.db2.gz VYGMLQNVIMZUQJ-UHFFFAOYSA-N 0 1 371.412 3.893 40 5 FHBBMN CCOc1ccc([C@H](C[N+](=O)[O-])c2c(C)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000100848932 222255451 /nfs/dbraw/zinc/25/54/51/222255451.db2.gz DYCUDEVYZPIGRU-SFHVURJKSA-N 0 1 367.405 3.694 40 5 FHBBMN COc1cc([N+](=O)[O-])ccc1C(=O)N=c1c2ccccc2[nH]c2ccccc21 ZINC000005460005 570627868 /nfs/dbraw/zinc/62/78/68/570627868.db2.gz ZYTIIZFQADEFDA-UHFFFAOYSA-N 0 1 373.368 3.979 40 5 FHBBMN COc1cc(OC)cc(-c2n[nH]c(SCc3cccc([N+](=O)[O-])c3)n2)c1 ZINC000019928918 522837411 /nfs/dbraw/zinc/83/74/11/522837411.db2.gz JEOJRMRBWKWFIO-UHFFFAOYSA-N 0 1 372.406 3.689 40 5 FHBBMN O=[N+]([O-])c1cc(S(=O)(=O)Nc2cnc3ccccc3c2)ccc1Cl ZINC000072414275 211687420 /nfs/dbraw/zinc/68/74/20/211687420.db2.gz GDPHTJWMSVHFFB-UHFFFAOYSA-N 0 1 363.782 3.597 40 5 FHBBMN COc1ccc2nc(SCc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1 ZINC000016227788 211157604 /nfs/dbraw/zinc/15/76/04/211157604.db2.gz RVSFAGBNYWOFAF-UHFFFAOYSA-N 0 1 360.351 3.680 40 5 FHBBMN Cn1cc([N+](=O)[O-])c(C(=O)Nc2ccc3nc(C4CCCCC4)[nH]c3c2)n1 ZINC000019825215 220302323 /nfs/dbraw/zinc/30/23/23/220302323.db2.gz DHXMXWOKRLNKMF-UHFFFAOYSA-N 0 1 368.397 3.505 40 5 FHBBMN O=[N+]([O-])c1ccc(-c2nc(CSc3nc4ccccc4[nH]3)n[nH]2)cc1 ZINC000040174607 571090203 /nfs/dbraw/zinc/09/02/03/571090203.db2.gz PMWLRKSQYXTDGW-UHFFFAOYSA-N 0 1 352.379 3.549 40 5 FHBBMN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc2c3c(cccc31)CC2 ZINC000005579344 570676429 /nfs/dbraw/zinc/67/64/29/570676429.db2.gz GRIFWWBITDYWJH-UHFFFAOYSA-N 0 1 368.414 3.956 40 5 FHBBMN COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc([N+](=O)[O-])c1O ZINC000408819697 570689919 /nfs/dbraw/zinc/68/99/19/570689919.db2.gz RGPOVAJVDSXBNI-ZROIWOOFSA-N 0 1 372.358 3.550 40 5 FHBBMN Cc1ccc2nc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)[nH]c2c1 ZINC000006292055 571171098 /nfs/dbraw/zinc/17/10/98/571171098.db2.gz ZSWVYWAKFWKBRP-UHFFFAOYSA-N 0 1 356.407 3.819 40 5 FHBBMN CCSc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000020492437 211284238 /nfs/dbraw/zinc/28/42/38/211284238.db2.gz BRNJEYXNVIKEJT-UHFFFAOYSA-N 0 1 352.437 3.816 40 5 FHBBMN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(C)C)cc1 ZINC000016099621 220178635 /nfs/dbraw/zinc/17/86/35/220178635.db2.gz RCPMYCFWBSGHPX-UHFFFAOYSA-N 0 1 350.396 3.528 40 5 FHBBMN Cc1cc(-c2nc3c4sc5nc(C(F)F)cc(C)c5c4ncn3n2)[nH]n1 ZINC000017076062 220204843 /nfs/dbraw/zinc/20/48/43/220204843.db2.gz CBPXZJMOTSCOOT-UHFFFAOYSA-N 0 1 371.376 3.832 40 5 FHBBMN O=[N+]([O-])c1cccc(-c2nc(CSc3nc4ccccc4[nH]3)n[nH]2)c1 ZINC000040174605 571090298 /nfs/dbraw/zinc/09/02/98/571090298.db2.gz LCINQIYIORRGHU-UHFFFAOYSA-N 0 1 352.379 3.549 40 5 FHBBMN CN1CCN(c2ccc([N+](=O)[O-])cc2-c2nc3ccccc3s2)CC1 ZINC000006949887 571297526 /nfs/dbraw/zinc/29/75/26/571297526.db2.gz GFMVSPNYQYHLSV-UHFFFAOYSA-N 0 1 354.435 3.623 40 5 FHBBMN COc1ccc(Cl)cc1-c1n[nH]c(Sc2ccc([N+](=O)[O-])cn2)n1 ZINC000007365866 571298887 /nfs/dbraw/zinc/29/88/87/571298887.db2.gz SDLIHRXEVNRTEV-UHFFFAOYSA-N 0 1 363.786 3.588 40 5 FHBBMN O=C(Nc1ccc2nc(C(F)(F)F)[nH]c2c1)c1ccc([N+](=O)[O-])cc1 ZINC000006423815 571296419 /nfs/dbraw/zinc/29/64/19/571296419.db2.gz ROGIZDZEQQDYEJ-UHFFFAOYSA-N 0 1 350.256 3.742 40 5 FHBBMN Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(Cc2ccccc2F)CC1 ZINC000009063526 571302585 /nfs/dbraw/zinc/30/25/85/571302585.db2.gz PPJDVFPDHQJOEM-UHFFFAOYSA-N 0 1 371.412 3.893 40 5 FHBBMN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc3c4c(cccc42)CC3)c1 ZINC000223985571 571166392 /nfs/dbraw/zinc/16/63/92/571166392.db2.gz JXCVNOXLASGYPM-UHFFFAOYSA-N 0 1 354.387 3.647 40 5 FHBBMN Nc1nc(-c2cc(O)ccc2[N+](=O)[O-])cc(-c2ccccc2)c1[N+](=O)[O-] ZINC000005001317 570574067 /nfs/dbraw/zinc/57/40/67/570574067.db2.gz ADZLYWUJKMMMLN-UHFFFAOYSA-N 0 1 352.306 3.520 40 5 FHBBMN O=[N+]([O-])c1cccc(C(O)=CC(O)(C(F)(F)Cl)C(F)(F)Cl)c1 ZINC000001615029 571160891 /nfs/dbraw/zinc/16/08/91/571160891.db2.gz BFDGHRUVZCDTSG-UHFFFAOYSA-N 0 1 364.078 3.562 40 5 FHBBMN COc1cc([N+](=O)[O-])c(Nc2ccc(Cl)cc2[N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000104240280 222353777 /nfs/dbraw/zinc/35/37/77/222353777.db2.gz NOQDSJWFQDONIX-UHFFFAOYSA-N 0 1 368.689 3.817 40 5 FHBBMN CCOc1ccccc1-c1n[nH]c(Sc2ccc(C=O)cc2[N+](=O)[O-])n1 ZINC000408527025 570566026 /nfs/dbraw/zinc/56/60/26/570566026.db2.gz JABAZYDHVCJEBE-UHFFFAOYSA-N 0 1 370.390 3.742 40 5 FHBBMN