smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1C ZINC000032687750 406951436 /nfs/dbraw/zinc/95/14/36/406951436.db2.gz LTLQRQHFHZSCEN-WAYWQWQTSA-N 0 2 303.274 1.871 40 5 DDBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cccc([N+](=O)[O-])c2)[nH]1 ZINC000013124261 406859386 /nfs/dbraw/zinc/85/93/86/406859386.db2.gz VFQZTECEWXARRE-SNAWJCMRSA-N 0 2 304.218 1.050 40 5 DDBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cccc([N+](=O)[O-])c2)[nH]1 ZINC000033922007 406962736 /nfs/dbraw/zinc/96/27/36/406962736.db2.gz VFQZTECEWXARRE-PLNGDYQASA-N 0 2 304.218 1.462 40 5 DDBBLN Cc1ccc(Cn2ccsc2=NC(=O)[C@H]2C[C@@H]2[N+](=O)[O-])cc1 ZINC000102791809 407327194 /nfs/dbraw/zinc/32/71/94/407327194.db2.gz XSTUVDAWWKNVCV-CRQJOFGKSA-N 0 2 317.370 1.999 40 5 DDBBLN Cc1ccc(Cn2ccsc2=NC(=O)[C@H]2CC2[N+](=O)[O-])cc1 ZINC000102791809 407327196 /nfs/dbraw/zinc/32/71/96/407327196.db2.gz XSTUVDAWWKNVCV-CRQJOFGKSA-N 0 2 317.370 1.999 40 5 DDBBLN CC(C)Oc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1 ZINC000006307166 352116369 /nfs/dbraw/zinc/11/63/69/352116369.db2.gz GDNOZCUEYIBEHY-VMPITWQZSA-N 0 2 317.301 1.929 40 5 DDBBLN COCCN1C(=O)S/C(=C/c2cc([N+](=O)[O-])ccc2O)C1=O ZINC000409122973 418812651 /nfs/dbraw/zinc/81/26/51/418812651.db2.gz CVSSKCBVUXXWBE-YRNVUSSQSA-N 0 2 324.314 1.983 40 5 DDBBLN COCCN1C(=O)S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C1=O ZINC000409140236 418812487 /nfs/dbraw/zinc/81/24/87/418812487.db2.gz QBCPVIYSIPKYBH-YRNVUSSQSA-N 0 2 324.314 1.983 40 5 DDBBLN Cc1ccc(Cn2ccsc2=NC(=O)[C@H]2C[C@@H]2[N+](=O)[O-])cc1 ZINC000040114810 183037104 /nfs/dbraw/zinc/03/71/04/183037104.db2.gz XSTUVDAWWKNVCV-SAFUZZNQSA-N 0 2 317.370 1.999 40 5 DDBBLN Cc1ccc(Cn2ccsc2=NC(=O)[C@H]2CC2[N+](=O)[O-])cc1 ZINC000040114810 183037109 /nfs/dbraw/zinc/03/71/09/183037109.db2.gz XSTUVDAWWKNVCV-SAFUZZNQSA-N 0 2 317.370 1.999 40 5 DDBBLN O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1O ZINC000006925860 304719774 /nfs/dbraw/zinc/71/97/74/304719774.db2.gz MFFLPLZYIUINHA-XXHBBNRNSA-N 0 2 302.286 1.836 40 5 DDBBLN Cc1ccc(Cn2ccsc2=NC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])cc1 ZINC000040114812 352300678 /nfs/dbraw/zinc/30/06/78/352300678.db2.gz XSTUVDAWWKNVCV-FJOSAAFMSA-N 0 2 317.370 1.999 40 5 DDBBLN Cc1ccc(Cn2ccsc2=NC(=O)[C@@H]2CC2[N+](=O)[O-])cc1 ZINC000040114812 352300686 /nfs/dbraw/zinc/30/06/86/352300686.db2.gz XSTUVDAWWKNVCV-FJOSAAFMSA-N 0 2 317.370 1.999 40 5 DDBBLN Cc1ccc(Cn2ccsc2=NC(=O)[C@H]2C[C@H]2[N+](=O)[O-])cc1 ZINC000105432894 194104859 /nfs/dbraw/zinc/10/48/59/194104859.db2.gz XSTUVDAWWKNVCV-PUSDIMDNSA-N 0 2 317.370 1.999 40 5 DDBBLN Cc1ccc(Cn2ccsc2=NC(=O)[C@H]2CC2[N+](=O)[O-])cc1 ZINC000105432894 194104862 /nfs/dbraw/zinc/10/48/62/194104862.db2.gz XSTUVDAWWKNVCV-PUSDIMDNSA-N 0 2 317.370 1.999 40 5 DDBBLN COC(=O)C1C(C)=NC(=S)N[C@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000036239918 406978517 /nfs/dbraw/zinc/97/85/17/406978517.db2.gz LXSBXBVWLRHDAV-NSHDSACASA-N 0 2 323.330 1.266 40 5 DDBBLN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1O ZINC000033406457 406960464 /nfs/dbraw/zinc/96/04/64/406960464.db2.gz SYBADKLGVUVOEI-RQOWECAXSA-N 0 2 305.246 1.268 40 5 DDBBLN Cc1ccc(Cn2ccsc2=NC(=O)[C@H]2C[C@H]2[N+](=O)[O-])cc1 ZINC000040114814 352300965 /nfs/dbraw/zinc/30/09/65/352300965.db2.gz XSTUVDAWWKNVCV-UBQVSUSGSA-N 0 2 317.370 1.999 40 5 DDBBLN Cc1ccc(Cn2ccsc2=NC(=O)[C@H]2CC2[N+](=O)[O-])cc1 ZINC000040114814 352300967 /nfs/dbraw/zinc/30/09/67/352300967.db2.gz XSTUVDAWWKNVCV-UBQVSUSGSA-N 0 2 317.370 1.999 40 5 DDBBLN Cc1ccc(Cn2ccsc2=NC(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])cc1 ZINC000040114808 183037077 /nfs/dbraw/zinc/03/70/77/183037077.db2.gz XSTUVDAWWKNVCV-MMEFHMBZSA-N 0 2 317.370 1.999 40 5 DDBBLN Cc1ccc(Cn2ccsc2=NC(=O)[C@@H]2CC2[N+](=O)[O-])cc1 ZINC000040114808 183037080 /nfs/dbraw/zinc/03/70/80/183037080.db2.gz XSTUVDAWWKNVCV-MMEFHMBZSA-N 0 2 317.370 1.999 40 5 DDBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccccc2[N+](=O)[O-])[nH]1 ZINC000033629136 406963328 /nfs/dbraw/zinc/96/33/28/406963328.db2.gz GYPFQPJIWFHBNP-WAYWQWQTSA-N 0 2 304.218 1.462 40 5 DDBBLN O=C(C=C(O)C(=O)Nc1nccs1)c1ccc([N+](=O)[O-])cc1 ZINC000102956909 407329011 /nfs/dbraw/zinc/32/90/11/407329011.db2.gz AEABMSGGISPNLY-UHFFFAOYSA-N 0 2 319.298 1.832 40 5 DDBBLN Cc1ccc(Cn2ccsc2=NC(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])cc1 ZINC000102791807 407327393 /nfs/dbraw/zinc/32/73/93/407327393.db2.gz XSTUVDAWWKNVCV-JJLJGCLUSA-N 0 2 317.370 1.999 40 5 DDBBLN Cc1ccc(Cn2ccsc2=NC(=O)[C@@H]2CC2[N+](=O)[O-])cc1 ZINC000102791807 407327394 /nfs/dbraw/zinc/32/73/94/407327394.db2.gz XSTUVDAWWKNVCV-JJLJGCLUSA-N 0 2 317.370 1.999 40 5 DDBBLN O=C1[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1O ZINC000012436935 280321330 /nfs/dbraw/zinc/32/13/30/280321330.db2.gz OWIRASZRJZHFER-GRUGVGOFSA-N 0 2 300.270 1.612 40 5 DDBBLN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NSc1ccccc1[N+](=O)[O-] ZINC000016450551 182044912 /nfs/dbraw/zinc/04/49/12/182044912.db2.gz SOSLVRIJNNVZAY-VIFPVBQESA-N 0 2 308.319 1.611 40 5 DDBBLN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NSc1ccccc1[N+](=O)[O-] ZINC000016450551 182044913 /nfs/dbraw/zinc/04/49/13/182044913.db2.gz SOSLVRIJNNVZAY-VIFPVBQESA-N 0 2 308.319 1.611 40 5 DDBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccccc2[N+](=O)[O-])[nH]1 ZINC000005583296 181260788 /nfs/dbraw/zinc/26/07/88/181260788.db2.gz GYPFQPJIWFHBNP-AATRIKPKSA-N 0 2 304.218 1.875 40 5 DDBBLN O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)NSc1ccccc1[N+](=O)[O-] ZINC000016450549 182045131 /nfs/dbraw/zinc/04/51/31/182045131.db2.gz SOSLVRIJNNVZAY-SECBINFHSA-N 0 2 308.319 1.611 40 5 DDBBLN O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)NSc1ccccc1[N+](=O)[O-] ZINC000016450549 182045133 /nfs/dbraw/zinc/04/51/33/182045133.db2.gz SOSLVRIJNNVZAY-SECBINFHSA-N 0 2 308.319 1.611 40 5 DDBBLN Cc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1[N+](=O)[O-] ZINC000006846506 352119224 /nfs/dbraw/zinc/11/92/24/352119224.db2.gz NMQFQPGLXXDHLN-SNAWJCMRSA-N 0 2 318.245 1.358 40 5 DDBBLN O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1cccnc1 ZINC000036285935 406978189 /nfs/dbraw/zinc/97/81/89/406978189.db2.gz FIRQLXFISVKPQI-UHFFFAOYSA-N 0 2 318.314 1.822 40 5 DDBBLN CC(=O)Oc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1 ZINC000409336216 418811977 /nfs/dbraw/zinc/81/19/77/418811977.db2.gz QZRMKPOPZSQUJI-DAXSKMNVSA-N 0 2 317.257 1.892 40 5 DDBBLN Cc1ccc(Cn2ccsc2=NC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])cc1 ZINC000105432892 194104253 /nfs/dbraw/zinc/10/42/53/194104253.db2.gz XSTUVDAWWKNVCV-QVDVFPETSA-N 0 2 317.370 1.999 40 5 DDBBLN Cc1ccc(Cn2ccsc2=NC(=O)[C@@H]2CC2[N+](=O)[O-])cc1 ZINC000105432892 194104255 /nfs/dbraw/zinc/10/42/55/194104255.db2.gz XSTUVDAWWKNVCV-QVDVFPETSA-N 0 2 317.370 1.999 40 5 DDBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(O)c(Cl)c2)[nH]1 ZINC000032687743 406951033 /nfs/dbraw/zinc/95/10/33/406951033.db2.gz ZUUNMDBGCNUXNB-IWQZZHSRSA-N 0 2 309.665 1.913 40 5 DDBBLN CCc1nnc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)s1 ZINC000005249423 181221907 /nfs/dbraw/zinc/22/19/07/181221907.db2.gz ZZVQPROPNDJISY-UHFFFAOYSA-N 0 2 314.348 1.810 40 5 DDBBLN COC(=O)CSc1n[nH]c(-c2ccc(O)c([N+](=O)[O-])c2)n1 ZINC000033849451 406962777 /nfs/dbraw/zinc/96/27/77/406962777.db2.gz WIZYWMQIOGOGTQ-UHFFFAOYSA-N 0 2 310.291 1.351 40 5 DDBBLN O=C1[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1O ZINC000006925859 406745757 /nfs/dbraw/zinc/74/57/57/406745757.db2.gz MFFLPLZYIUINHA-OZVVPTBGSA-N 0 2 302.286 1.836 40 5 DDBBLN O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1O ZINC000004863095 406728403 /nfs/dbraw/zinc/72/84/03/406728403.db2.gz OWIRASZRJZHFER-OZVVPTBGSA-N 0 2 300.270 1.612 40 5 DDBBLN NC(=O)c1ccc(Sc2nc(C(F)F)n[nH]2)c([N+](=O)[O-])c1 ZINC000216904425 484142169 /nfs/dbraw/zinc/14/21/69/484142169.db2.gz OXWCNHAYYWJWGD-UHFFFAOYSA-N 0 2 315.261 1.901 40 5 DDBBLN CCCOc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1 ZINC000006324245 352117054 /nfs/dbraw/zinc/11/70/54/352117054.db2.gz WRVBFPHHRFAXCI-VMPITWQZSA-N 0 2 317.301 1.931 40 5 DDBBLN CCn1c(=O)cc(O)c2c1ccc1c2c(O)cc(=O)n1CC ZINC000005508790 288673950 /nfs/dbraw/zinc/67/39/50/288673950.db2.gz RDQAIOYSOKMULK-UHFFFAOYSA-N 0 2 300.314 1.767 40 5 DDBBLN COc1cccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c1O ZINC000004180423 181082690 /nfs/dbraw/zinc/08/26/90/181082690.db2.gz WHTWQZXNVNSSCA-AATRIKPKSA-N 0 2 305.246 1.268 40 5 DDBBLN CCn1ncc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1C ZINC000002806431 406700827 /nfs/dbraw/zinc/70/08/27/406700827.db2.gz JFEZYZXWOYTAIK-UHFFFAOYSA-N 0 2 310.335 1.920 40 5 DDBBLN COc1ccc(OC)c(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c1 ZINC000033458597 406961751 /nfs/dbraw/zinc/96/17/51/406961751.db2.gz GIMLNYJYUGGRPH-HYXAFXHYSA-N 0 2 319.273 1.571 40 5 DDBBLN NC(=O)c1cc([N+](=O)[O-])ccc1Sc1nc(C(F)F)n[nH]1 ZINC000216904928 484141934 /nfs/dbraw/zinc/14/19/34/484141934.db2.gz QMNGDIOWAGYIQV-UHFFFAOYSA-N 0 2 315.261 1.901 40 5 DDBBLN CCn1ncc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1C ZINC000006373247 181334956 /nfs/dbraw/zinc/33/49/56/181334956.db2.gz CCIFWKKTXRUUJE-UHFFFAOYSA-N 0 2 310.335 1.920 40 5 DDBBLN O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1O ZINC000004863096 406730231 /nfs/dbraw/zinc/73/02/31/406730231.db2.gz OWIRASZRJZHFER-XXHBBNRNSA-N 0 2 300.270 1.612 40 5 DDBBLN CCc1nnc(NS(=O)(=O)c2csc([N+](=O)[O-])c2)s1 ZINC000008763919 406796256 /nfs/dbraw/zinc/79/62/56/406796256.db2.gz FVTCWPICFJAGJX-UHFFFAOYSA-N 0 2 320.377 1.871 40 5 DDBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc([N+](=O)[O-])s2)[nH]1 ZINC000033601616 352290790 /nfs/dbraw/zinc/29/07/90/352290790.db2.gz QLADZAQFWRUDFX-HNQUOIGGSA-N 0 2 310.247 1.524 40 5 DDBBLN CCCCOC(=O)CNC(=O)c1ccc(C)c(O)c1[N+](=O)[O-] ZINC000001712152 406677902 /nfs/dbraw/zinc/67/79/02/406677902.db2.gz XQEITWNCPWQIJW-UHFFFAOYSA-N 0 2 310.306 1.682 40 5 DDBBLN COC(=O)C1C(C)=NC(=S)N[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000036239920 406978160 /nfs/dbraw/zinc/97/81/60/406978160.db2.gz LXSBXBVWLRHDAV-LLVKDONJSA-N 0 2 323.330 1.266 40 5 DDBBLN COCCN1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2O)C1=O ZINC000409148318 418812425 /nfs/dbraw/zinc/81/24/25/418812425.db2.gz YJQQKNBHOCWQAI-JXMROGBWSA-N 0 2 324.314 1.983 40 5 DDBBLN