smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1nc(NCCOP(=O)([O-])[O-])ccc1[N+](=O)[O-] ZINC001157791131 771672441 /nfs/dbraw/zinc/67/24/41/771672441.db2.gz JIZVVDRPSLWNPZ-UHFFFAOYSA-N -2 0 307.199 0.910 20 5 DCBDRL O=C([O-])CCC(=O)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC001594996813 951088042 /nfs/dbraw/zinc/08/80/42/951088042.db2.gz KNYPPGBESOFNJK-UHFFFAOYSA-N -2 0 302.264 0.265 20 5 DCBDRL CN1C[C@H](C(=O)[O-])N(Cc2cc([O-])ccc2[N+](=O)[O-])CC1=O ZINC001598563571 993115190 /nfs/dbraw/zinc/11/51/90/993115190.db2.gz MJXLDWAOANDPHY-LLVKDONJSA-N -2 0 309.278 0.028 20 5 DCBDRL CO[C@@]1(C(=O)[O-])CCN(C(=O)c2cccc([N+](=O)[O-])c2[O-])C1 ZINC001599075946 996864755 /nfs/dbraw/zinc/86/47/55/996864755.db2.gz XOSRJYOAHKZGTI-ZDUSSCGKSA-N -2 0 310.262 0.616 20 5 DCBDRL O=C([O-])N1CC([N-]S(=O)(=O)c2c(F)cccc2[N+](=O)[O-])C1 ZINC000740490809 604414186 /nfs/dbraw/zinc/41/41/86/604414186.db2.gz WPDQZVUJOLZAKY-UHFFFAOYSA-N -2 0 319.270 0.374 20 5 DCBDRL CO[C@]1(C(=O)[O-])CCN(C(=O)c2cc([O-])cc([N+](=O)[O-])c2)C1 ZINC001606699938 1170266354 /nfs/dbraw/zinc/26/63/54/1170266354.db2.gz BAPKFDKFHPTLJO-CYBMUJFWSA-N -2 0 310.262 0.616 20 5 DCBDRL O=C([O-])[C@@]1(NC(=O)c2ccc([N+](=O)[O-])cc2[O-])CCSC1 ZINC001608406720 1170671617 /nfs/dbraw/zinc/67/16/17/1170671617.db2.gz YPSUROCFBLVKTF-GFCCVEGCSA-N -2 0 312.303 0.991 20 5 DCBDRL O=C([O-])[C@@H]1CSCCN1C(=O)c1ccc([N+](=O)[O-])c([O-])c1 ZINC001608650570 1170731015 /nfs/dbraw/zinc/73/10/15/1170731015.db2.gz RYFYPPOJFQNXHK-VIFPVBQESA-N -2 0 312.303 0.943 20 5 DCBDRL O=C(NCCc1n[n-]c(=S)o1)c1cc([N+](=O)[O-])ccc1[O-] ZINC001639104856 1171822194 /nfs/dbraw/zinc/82/21/94/1171822194.db2.gz VDILXWCDMHVMPL-UHFFFAOYSA-N -2 0 310.291 0.945 20 5 DCBDRL O=C([O-])C[C@@H](C(=O)Oc1ccccc1[N+](=O)[O-])[C@H](O)C(=O)[O-] ZINC001227483599 775978141 /nfs/dbraw/zinc/97/81/41/775978141.db2.gz AAULLWYXSBJGCL-LDWIPMOCSA-N -2 0 313.218 0.037 20 5 DCBDRL O=C([O-])CSCCNC(=O)c1cc([N+](=O)[O-])ccc1[O-] ZINC001602100244 1168995532 /nfs/dbraw/zinc/99/55/32/1168995532.db2.gz AWULOYQKTSKTHK-UHFFFAOYSA-N -2 0 300.292 0.848 20 5 DCBDRL C[C@@H](CC[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-])CC(=O)[O-] ZINC000600655793 396907282 /nfs/dbraw/zinc/90/72/82/396907282.db2.gz SSFLIVWUAPPMGJ-ZETCQYMHSA-N -2 0 320.327 0.108 20 5 DCBDRL CCCC[C@@H]([N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-])C(=O)[O-] ZINC000600652248 396905497 /nfs/dbraw/zinc/90/54/97/396905497.db2.gz RMXIPTDGMYQUFV-SSDOTTSWSA-N -2 0 320.327 0.250 20 5 DCBDRL O=C([O-])c1cc([N-]S(=O)(=O)[C@H]2CCOC2)cc([N+](=O)[O-])c1 ZINC000547869427 288086173 /nfs/dbraw/zinc/08/61/73/288086173.db2.gz JGILJBFQTSLNGK-JTQLQIEISA-N -2 0 316.291 0.824 20 5 DCBDRL O=C([O-])NCCC(=O)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000739938686 599797652 /nfs/dbraw/zinc/79/76/52/599797652.db2.gz WEVCNKKCMWJEDR-UHFFFAOYSA-N -2 0 317.279 0.057 20 5 DCBDRL O=C([O-])[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])cs1 ZINC000739550859 600440510 /nfs/dbraw/zinc/44/05/10/600440510.db2.gz YISUFZNVWIKVFI-NTSWFWBYSA-N -2 0 320.304 0.182 20 5 DCBDRL O=C([O-])[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])cs1 ZINC000739550866 600440711 /nfs/dbraw/zinc/44/07/11/600440711.db2.gz YISUFZNVWIKVFI-WDSKDSINSA-N -2 0 320.304 0.182 20 5 DCBDRL CC(C)OCCON=c1[n-]cc([N+](=O)[O-])cc1-c1nnn[n-]1 ZINC001589748641 1166681701 /nfs/dbraw/zinc/68/17/01/1166681701.db2.gz HLSHDYARPWYBOC-UHFFFAOYSA-N -2 0 309.286 0.938 20 5 DCBDRL O=[N+]([O-])c1cnc2ccc(NCCOP(=O)([O-])[O-])cn21 ZINC001168591016 752663727 /nfs/dbraw/zinc/66/37/27/752663727.db2.gz GLCNASDRBPSXPD-UHFFFAOYSA-N -2 0 302.183 0.764 20 5 DCBDRL O=C([O-])[C@H]1CCCN1S(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000020551133 948793736 /nfs/dbraw/zinc/79/37/36/948793736.db2.gz WMFMZEDUXPYJOU-MRVPVSSYSA-N -2 0 316.291 0.538 20 5 DCBDRL O=C([O-])[C@H]1C[C@H](NS(=O)(=O)c2cccnc2[N+](=O)[O-])C1 ZINC001595203187 952318196 /nfs/dbraw/zinc/31/81/96/952318196.db2.gz OIGOSVWDPUVSEO-LJGSYFOKSA-N -2 0 301.280 0.131 20 5 DCBDRL O=C([O-])C1(C[N-]S(=O)(=O)c2ncccc2[N+](=O)[O-])CCC1 ZINC001594880552 954427163 /nfs/dbraw/zinc/42/71/63/954427163.db2.gz NVIPLLYPFOSNOF-UHFFFAOYSA-N -2 0 315.307 0.523 20 5 DCBDRL O=C([O-])[C@]12COC[C@H]1CN(C(=O)c1ccc([N+](=O)[O-])cc1[O-])C2 ZINC001606553455 970334184 /nfs/dbraw/zinc/33/41/84/970334184.db2.gz NLJISUUAQGFMNF-XLKFXECMSA-N -2 0 322.273 0.474 20 5 DCBDRL C[C@H](CC(=O)[O-])C(=O)[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC001592360260 977845585 /nfs/dbraw/zinc/84/55/85/977845585.db2.gz QLMCRUCZFMDXFM-SSDOTTSWSA-N -2 0 316.291 0.511 20 5 DCBDRL O=C(Nc1cc([N+](=O)[O-])ccc1[O-])c1c[n-]n2c1nccc2=O ZINC000339350490 253070519 /nfs/dbraw/zinc/07/05/19/253070519.db2.gz DLLSKSVATXEAMM-UHFFFAOYSA-N -2 0 315.245 0.889 20 5 DCBDRL C[C@H](CC(=O)[O-])[N-]S(=O)(=O)c1c(F)cccc1[N+](=O)[O-] ZINC000270539885 395781080 /nfs/dbraw/zinc/78/10/80/395781080.db2.gz XBNHHHOQGOVKJI-ZCFIWIBFSA-N -2 0 306.271 0.875 20 5 DCBDRL C[C@@H](CCC[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-])C(=O)[O-] ZINC000600655412 396906943 /nfs/dbraw/zinc/90/69/43/396906943.db2.gz OLJYEHUMMOHPIQ-ZETCQYMHSA-N -2 0 320.327 0.108 20 5 DCBDRL CCC[C@H](C[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-])C(=O)[O-] ZINC000600652260 396905524 /nfs/dbraw/zinc/90/55/24/396905524.db2.gz RSCYOIRARFNBQL-SSDOTTSWSA-N -2 0 320.327 0.108 20 5 DCBDRL CCC(CC)([N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-])C(=O)[O-] ZINC000600665898 396910186 /nfs/dbraw/zinc/91/01/86/396910186.db2.gz ZYNUHMRPVCDCRI-UHFFFAOYSA-N -2 0 320.327 0.250 20 5 DCBDRL COCc1nc(=NC(=O)c2ccc([N+](=O)[O-])cc2[O-])s[n-]1 ZINC000436922351 416573018 /nfs/dbraw/zinc/57/30/18/416573018.db2.gz ZXGRXUXFQCUQDD-UHFFFAOYSA-N -2 0 310.291 0.973 20 5 DCBDRL O=C(c1ccc([O-])c([N+](=O)[O-])c1)N1CCC[C@H](c2nnn[n-]2)C1 ZINC000544552958 416657521 /nfs/dbraw/zinc/65/75/21/416657521.db2.gz COEBUJHKZUZQFK-VIFPVBQESA-N -2 0 318.293 0.833 20 5 DCBDRL CCO[N-]C(=O)C[N-]S(=O)(=O)c1c(F)cccc1[N+](=O)[O-] ZINC000846001485 672287450 /nfs/dbraw/zinc/28/74/50/672287450.db2.gz APINGCINBJDDKD-UHFFFAOYSA-N -2 0 321.286 0.080 20 5 DCBDRL O=C([O-])[C@@H]1[C@H](CNC(=O)c2cc([O-])cc([N+](=O)[O-])c2)C1(F)F ZINC001601529526 1168778465 /nfs/dbraw/zinc/77/84/65/1168778465.db2.gz JRMTVOZSSALSJT-IUCAKERBSA-N -2 0 316.216 0.996 20 5 DCBDRL O=C([O-])[C@H]1C[C@@H]([N-]S(=O)(=O)c2ncccc2[N+](=O)[O-])C1 ZINC001602218846 1169033722 /nfs/dbraw/zinc/03/37/22/1169033722.db2.gz OLJBKZMBDJADPS-KNVOCYPGSA-N -2 0 301.280 0.131 20 5 DCBDRL C[C@@H](C(=O)[O-])S(=O)(=O)[N-]C(=O)Cc1cccc([N+](=O)[O-])c1 ZINC001603203579 1169273423 /nfs/dbraw/zinc/27/34/23/1169273423.db2.gz AZNLHRCJHZLKDJ-ZETCQYMHSA-N -2 0 316.291 0.056 20 5 DCBDRL C[C@@H]1C(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2[O-])C(=O)N1C ZINC001641849858 1171930931 /nfs/dbraw/zinc/93/09/31/1171930931.db2.gz WNOQZFCKCUKQEH-ZCFIWIBFSA-N -2 0 308.250 0.228 20 5 DCBDRL Cc1cccc(OC(=O)[C@H](O)COP(=O)([O-])[O-])c1[N+](=O)[O-] ZINC001225636304 775702686 /nfs/dbraw/zinc/70/26/86/775702686.db2.gz VRROEPLDUBDNLR-SSDOTTSWSA-N -2 0 321.178 0.279 20 5 DCBDRL CCOC[C@H](C(=O)[O-])N(C)C(=O)c1cccc([N+](=O)[O-])c1[O-] ZINC001596877956 985739287 /nfs/dbraw/zinc/73/92/87/985739287.db2.gz CAHIEMKQFHRDNU-SNVBAGLBSA-N -2 0 312.278 0.862 20 5 DCBDRL O=C(c1cccc([N+](=O)[O-])c1[O-])N1CC[C@H](c2nnn[n-]2)C1 ZINC001558079025 1012319509 /nfs/dbraw/zinc/31/95/09/1012319509.db2.gz OMPOCGDLXKZSLM-ZETCQYMHSA-N -2 0 304.266 0.443 20 5 DCBDRL CC[C@H](C[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-])CC(=O)[O-] ZINC000600655806 396907306 /nfs/dbraw/zinc/90/73/06/396907306.db2.gz TVVBCNMWESDQFR-ZETCQYMHSA-N -2 0 320.327 0.108 20 5 DCBDRL CC[C@@](COC)(NC(=O)c1cc([O-])cc([N+](=O)[O-])c1)C(=O)[O-] ZINC001605047425 1169795113 /nfs/dbraw/zinc/79/51/13/1169795113.db2.gz BJWQAGSETUKEHO-ZDUSSCGKSA-N -2 0 312.278 0.910 20 5 DCBDRL Cn1[n-]c(C(=O)Nc2cc(C(=O)[O-])cc([N+](=O)[O-])c2)cc1=O ZINC001608141122 1170592242 /nfs/dbraw/zinc/59/22/42/1170592242.db2.gz VGQOOSZADCFIPQ-UHFFFAOYSA-N -2 0 306.234 0.984 20 5 DCBDRL O=C([O-])[C@@H]1OCC[C@@H]1CNC(=O)c1ccc([N+](=O)[O-])cc1[O-] ZINC001608460592 1170685628 /nfs/dbraw/zinc/68/56/28/1170685628.db2.gz MUUKSRAQTYLZBF-RDDDGLTNSA-N -2 0 310.262 0.520 20 5 DCBDRL O=C([O-])[C@@H](CF)[N-]S(=O)(=O)c1c(F)cccc1[N+](=O)[O-] ZINC001608534040 1170697136 /nfs/dbraw/zinc/69/71/36/1170697136.db2.gz PYROPXDBLODSAP-ZCFIWIBFSA-N -2 0 310.234 0.435 20 5 DCBDRL O=[N+]([O-])c1cc(NCCOP(=O)([O-])[O-])cn2cnnc12 ZINC001168591909 752664146 /nfs/dbraw/zinc/66/41/46/752664146.db2.gz IDCPMFHRSWTWOX-UHFFFAOYSA-N -2 0 303.171 0.159 20 5 DCBDRL COC(=O)c1ncc([N+](=O)[O-])cc1NCCOP(=O)([O-])[O-] ZINC001168596471 752671770 /nfs/dbraw/zinc/67/17/70/752671770.db2.gz UGSVVZPUNIWEGV-UHFFFAOYSA-N -2 0 321.182 0.298 20 5 DCBDRL O=C(OCc1ccc([N+](=O)[O-])cc1)[C@H](O)COP(=O)([O-])[O-] ZINC001222792278 775427833 /nfs/dbraw/zinc/42/78/33/775427833.db2.gz KPWKTYXEYQRKCS-SECBINFHSA-N -2 0 321.178 0.108 20 5 DCBDRL C[C@H](C[N-]S(=O)(=O)c1c(F)cccc1[N+](=O)[O-])C(=O)[O-] ZINC000274984383 212057640 /nfs/dbraw/zinc/05/76/40/212057640.db2.gz YFEFXRUJIBRZNE-ZCFIWIBFSA-N -2 0 306.271 0.733 20 5 DCBDRL C[C@@H](CN(C)C(=O)c1cccc([N+](=O)[O-])c1[O-])c1nnn[n-]1 ZINC000274163135 211392912 /nfs/dbraw/zinc/39/29/12/211392912.db2.gz HQDVDTMERZESGA-ZETCQYMHSA-N -2 0 306.282 0.689 20 5 DCBDRL C[C@H]1C[C@H](C(=O)[O-])CN(C(=O)c2cc([N+](=O)[O-])c[nH]c2=O)C1 ZINC000399062323 337313713 /nfs/dbraw/zinc/31/37/13/337313713.db2.gz JIMAJOZZAQHITD-YUMQZZPRSA-N -2 0 309.278 0.878 20 5 DCBDRL O=C([O-])c1cc(OS(=O)(=O)c2cnc[n-]2)ccc1[N+](=O)[O-] ZINC000740087986 600265036 /nfs/dbraw/zinc/26/50/36/600265036.db2.gz NMVKSIOOPULHDR-UHFFFAOYSA-N -2 0 313.247 0.784 20 5 DCBDRL Cc1cccc(C(=O)[N-]S(=O)(=O)CCC(=O)[O-])c1[N+](=O)[O-] ZINC001600512201 1168193531 /nfs/dbraw/zinc/19/35/31/1168193531.db2.gz BQRPOAAMTDJTOP-UHFFFAOYSA-N -2 0 316.291 0.438 20 5 DCBDRL O=C([O-])[C@@H]1[C@@H](O)CCCN1C(=O)c1ccc([O-])c([N+](=O)[O-])c1 ZINC001601758170 1168855857 /nfs/dbraw/zinc/85/58/57/1168855857.db2.gz MGGKTBFWVJAROG-QWRGUYRKSA-N -2 0 310.262 0.351 20 5 DCBDRL O=C([O-])C[C@@H]1COCCN1C(=O)c1ccc([O-])c([N+](=O)[O-])c1 ZINC001608701055 1170740462 /nfs/dbraw/zinc/74/04/62/1170740462.db2.gz JWDOXZVNIPSWEL-SECBINFHSA-N -2 0 310.262 0.616 20 5 DCBDRL O=C([O-])CCCO[N-]C(=O)Cn1ncc2ccc([N+](=O)[O-])cc21 ZINC001608716506 1170742592 /nfs/dbraw/zinc/74/25/92/1170742592.db2.gz QIPDALGARCSQEX-UHFFFAOYSA-N -2 0 322.277 0.857 20 5 DCBDRL O=[N+]([O-])c1c[nH]c2nc(NCCOP(=O)([O-])[O-])ccc12 ZINC001168586975 752658163 /nfs/dbraw/zinc/65/81/63/752658163.db2.gz NFKPYDZPIMWLAM-UHFFFAOYSA-N -2 0 302.183 0.992 20 5 DCBDRL Cn1nccc1[C@H](NCc1cc([O-])ccc1[N+](=O)[O-])C(=O)[O-] ZINC001594594205 956072463 /nfs/dbraw/zinc/07/24/63/956072463.db2.gz CDKLVKHYSSIUDY-LBPRGKRZSA-N -2 0 306.278 0.949 20 5 DCBDRL CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000863952072 667197839 /nfs/dbraw/zinc/19/78/39/667197839.db2.gz JFLGINPAGHGSEY-UHFFFAOYSA-N -2 0 316.291 0.511 20 5 DCBDRL 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