smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc(-c2cc(C(=O)[O-])c3c(ccc4ccccc43)n2)cc(Cl)c1OCC ZINC000000680549 557055740 /nfs/dbraw/zinc/05/57/40/557055740.db2.gz GKMAMZFXAYOHNU-UHFFFAOYSA-N -1 0 421.880 6.204 50 5 HKBARM O=C([O-])c1cc(-c2ccc(-c3ccccc3[N+](=O)[O-])o2)nc2ccc3ccccc3c21 ZINC000000693326 557061563 /nfs/dbraw/zinc/06/15/63/557061563.db2.gz KADFNFMILGHRCN-UHFFFAOYSA-N -1 0 410.385 5.921 50 5 HKBARM O=c1c(Sc2ccc([N+](=O)[O-])cc2)c([O-])cc(-c2ccccc2)n1-c1ccccc1 ZINC000000704356 568462758 /nfs/dbraw/zinc/46/27/58/568462758.db2.gz YDGVNXOJJXPDEW-UHFFFAOYSA-N -1 0 416.458 5.270 50 5 HKBARM O=C([O-])c1cc2c(ccc3ccccc32)nc1-c1ccc(OCc2ccccc2F)cc1 ZINC000000718311 568465872 /nfs/dbraw/zinc/46/58/72/568465872.db2.gz RXKSIMGACZHFNO-UHFFFAOYSA-N -1 0 423.443 6.471 50 5 HKBARM COc1ccc(-c2nc(-c3cc([N+](=O)[O-])ccc3[O-])[nH]c2-c2ccc(OC)cc2)cc1 ZINC000000845968 568710654 /nfs/dbraw/zinc/71/06/54/568710654.db2.gz SWTKVGLFJSMVCB-UHFFFAOYSA-N -1 0 417.421 5.042 50 5 HKBARM CCOC(=O)c1cnc2c3ccccc3ccc2c1Nc1cc(C(=O)[O-])ccc1C ZINC000000952236 568757207 /nfs/dbraw/zinc/75/72/07/568757207.db2.gz NHYUMPXXTFFVTB-UHFFFAOYSA-N -1 0 400.434 5.315 50 5 HKBARM O=C([O-])c1cc(-c2cc3c(cc2Br)OCO3)nc2ccc3ccccc3c21 ZINC000001004275 568762360 /nfs/dbraw/zinc/76/23/60/568762360.db2.gz LUBHWYHMTJLXHH-UHFFFAOYSA-N -1 0 422.234 5.244 50 5 HKBARM COc1cc(-c2cc(C(=O)[O-])c3c(ccc4ccccc43)n2)c(Br)cc1O ZINC000001004403 568762421 /nfs/dbraw/zinc/76/24/21/568762421.db2.gz FVGKLBXFXKDAGQ-UHFFFAOYSA-N -1 0 424.250 5.230 50 5 HKBARM Cc1ccc(-c2c3c(nc4c5ccccc5nnc42)sc2c3[n-]c(C)nc2=O)cc1 ZINC000001008940 568762030 /nfs/dbraw/zinc/76/20/30/568762030.db2.gz YRMFAHIFRXYFPO-UHFFFAOYSA-N -1 0 409.474 5.325 50 5 HKBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2cc3cccc4ccc5cccc2c5c43)cc1 ZINC000001044371 557155458 /nfs/dbraw/zinc/15/54/58/557155458.db2.gz VYKOVMUAQJFCMF-UHFFFAOYSA-N -1 0 402.431 5.293 50 5 HKBARM Cc1ccc(C(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)c([O-])c2)cc1[N+](=O)[O-] ZINC000001169966 568775356 /nfs/dbraw/zinc/77/53/56/568775356.db2.gz WURRGLKSHHDUQC-UHFFFAOYSA-N -1 0 423.812 5.323 50 5 HKBARM Cc1ccc2oc(-c3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3[O-])nc2c1 ZINC000001216630 568824792 /nfs/dbraw/zinc/82/47/92/568824792.db2.gz QPWHVHOIKGMHSI-UHFFFAOYSA-N -1 0 423.812 5.323 50 5 HKBARM Cc1ccc([N-]C(=S)Oc2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2)cc1C ZINC000001434820 568942672 /nfs/dbraw/zinc/94/26/72/568942672.db2.gz NGTDSUSYIABWMC-UHFFFAOYSA-N -1 0 421.478 5.240 50 5 HKBARM CC(C)(C)CC(C)(C)c1ccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])cc1 ZINC000001601728 569031046 /nfs/dbraw/zinc/03/10/46/569031046.db2.gz WCDGUQYZUYGEED-UHFFFAOYSA-N -1 0 407.488 5.348 50 5 HKBARM O=[N+]([O-])c1cccc(-c2cc(-c3ccccc3)nc(-c3cc(Cl)ccc3[O-])c2)c1 ZINC000001864047 569056730 /nfs/dbraw/zinc/05/67/30/569056730.db2.gz JIDRMYRBBRZIHF-UHFFFAOYSA-N -1 0 402.837 6.350 50 5 HKBARM O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000002143654 569288897 /nfs/dbraw/zinc/28/88/97/569288897.db2.gz PPTSQUPWIFQTMU-UHFFFAOYSA-N -1 0 424.023 5.159 50 5 HKBARM O=C([O-])c1ccccc1C(=O)c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000002161179 569291969 /nfs/dbraw/zinc/29/19/69/569291969.db2.gz PPIPRCBNQISFCA-UHFFFAOYSA-N -1 0 413.838 5.329 50 5 HKBARM CCn1c2ccccc2c2cc(-c3cc(C(=O)[O-])c4c(ccc5ccccc54)n3)ccc21 ZINC000002164202 569292061 /nfs/dbraw/zinc/29/20/61/569292061.db2.gz OEBLPLPLNJAIHS-UHFFFAOYSA-N -1 0 416.480 6.881 50 5 HKBARM O=C([O-])CCCCCCCCCCCc1ccc2ccc3cccc4ccc1c2c34 ZINC000002572088 557357399 /nfs/dbraw/zinc/35/73/99/557357399.db2.gz JORFLUCVQONOPN-UHFFFAOYSA-N -1 0 400.562 8.112 50 5 HKBARM CCN(CCCn1c(=O)c2cc3ccccc3cc2[n-]c1=S)c1cccc(C)c1 ZINC000002974091 568832318 /nfs/dbraw/zinc/83/23/18/568832318.db2.gz QJUSAZJTPUEUPB-UHFFFAOYSA-N -1 0 403.551 5.437 50 5 HKBARM O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1cc(Br)c2ccccc2c1[O-] ZINC000004014155 568933599 /nfs/dbraw/zinc/93/35/99/568933599.db2.gz SLQWWVQEQHSZQO-UHFFFAOYSA-N -1 0 421.634 5.122 50 5 HKBARM COc1ccc(-c2[nH]c(-c3cc([N+](=O)[O-])ccc3[O-])nc2-c2ccccc2)cc1OC ZINC000004702220 558906608 /nfs/dbraw/zinc/90/66/08/558906608.db2.gz RKUUAIKLHYPIBP-UHFFFAOYSA-N -1 0 417.421 5.042 50 5 HKBARM O=C(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1sc2ccccc2c1Cl ZINC000005012937 559227943 /nfs/dbraw/zinc/22/79/43/559227943.db2.gz WXJAPWPYJSOTCU-UHFFFAOYSA-N -1 0 400.765 5.734 50 5 HKBARM O=C(Nc1ccc(-c2nc3ccccc3o2)c([O-])c1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000005197457 559291931 /nfs/dbraw/zinc/29/19/31/559291931.db2.gz ZMIRNPYMVJZFLV-UHFFFAOYSA-N -1 0 409.785 5.014 50 5 HKBARM O=C([O-])c1cc(-c2ccc(-c3ccc(F)cc3F)o2)nc2ccc3ccccc3c21 ZINC000005949062 568831856 /nfs/dbraw/zinc/83/18/56/568831856.db2.gz OBYGTAWQYRQBBT-UHFFFAOYSA-N -1 0 401.368 6.291 50 5 HKBARM Cc1ccc(Sc2ccc(C(=O)c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc1C ZINC000006590266 569068294 /nfs/dbraw/zinc/06/82/94/569068294.db2.gz UMIFPGSTOXZFKO-UHFFFAOYSA-N -1 0 407.447 5.292 50 5 HKBARM COc1ccccc1-c1cnoc1-c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1O ZINC000009129576 571227263 /nfs/dbraw/zinc/22/72/63/571227263.db2.gz JSMAFAHTMVLYLV-UHFFFAOYSA-N -1 0 418.405 5.210 50 5 HKBARM Cc1cc(NC(=O)c2ccc([N+](=O)[O-])o2)cc(-c2nc3cc(C(C)C)ccc3o2)c1O ZINC000009418928 569392622 /nfs/dbraw/zinc/39/26/22/569392622.db2.gz BMXZTNMPQOMTPQ-UHFFFAOYSA-N -1 0 421.409 5.386 50 5 HKBARM Cc1c2ccccc2oc1C(=O)Nc1cc(-c2cccc([N+](=O)[O-])c2)sc1C(=O)[O-] ZINC000012613403 568871888 /nfs/dbraw/zinc/87/18/88/568871888.db2.gz ZJCYUVMJOMUDMX-UHFFFAOYSA-N -1 0 422.418 5.328 50 5 HKBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Sc2ccccc2)cc1 ZINC000015545448 568947493 /nfs/dbraw/zinc/94/74/93/568947493.db2.gz DXMTYMAZUKLNBK-UHFFFAOYSA-N -1 0 420.899 5.200 50 5 HKBARM O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(Cl)cc2)nc1[N-]c1ccc(Cl)cc1 ZINC000016666962 569066552 /nfs/dbraw/zinc/06/65/52/569066552.db2.gz ZTSITCULXKQAEZ-UHFFFAOYSA-N -1 0 420.212 5.692 50 5 HKBARM CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)[O-])c-2cc1C ZINC000019594753 558945529 /nfs/dbraw/zinc/94/55/29/558945529.db2.gz ZTKQHJHANLVEBM-XAYXJRQQSA-N -1 0 414.505 5.872 50 5 HKBARM COc1cc(C(c2c[nH]c3ccccc32)c2c[nH]c3ccccc32)c([O-])c([N+](=O)[O-])c1 ZINC000019849805 522182254 /nfs/dbraw/zinc/18/22/54/522182254.db2.gz MIVMIYZKEBSGQC-UHFFFAOYSA-N -1 0 413.433 5.452 50 5 HKBARM CC(C)c1ccc(-c2cc(C(=O)[O-])c3c(n[nH]c3-c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000020492397 568614874 /nfs/dbraw/zinc/61/48/74/568614874.db2.gz XPBXFRYMKSHCGI-UHFFFAOYSA-N -1 0 402.410 5.022 50 5 HKBARM CC(C)(C)c1cc2cc(-c3nc4ccc([N+](=O)[O-])cc4[n-]3)c(=O)oc2c(C(C)(C)C)c1 ZINC000020615290 568638118 /nfs/dbraw/zinc/63/81/18/568638118.db2.gz ARVAXKMRLGILGW-UHFFFAOYSA-N -1 0 419.481 5.840 50 5 HKBARM CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc([O-])ccc2[N+](=O)[O-])N3)C1 ZINC000022635047 557269834 /nfs/dbraw/zinc/26/98/34/557269834.db2.gz PAXGCLVHXYMVGB-ZMZPIMSZSA-N -1 0 415.515 5.332 50 5 HKBARM CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc([O-])ccc2[N+](=O)[O-])N3)C1 ZINC000022635051 557269797 /nfs/dbraw/zinc/26/97/97/557269797.db2.gz PAXGCLVHXYMVGB-VOJFVSQTSA-N -1 0 415.515 5.332 50 5 HKBARM CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc([O-])ccc2[N+](=O)[O-])N3)C1 ZINC000022635057 557269811 /nfs/dbraw/zinc/26/98/11/557269811.db2.gz PAXGCLVHXYMVGB-ADLMAVQZSA-N -1 0 415.515 5.332 50 5 HKBARM CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc([O-])ccc2[N+](=O)[O-])N3)C1 ZINC000022635063 557269864 /nfs/dbraw/zinc/26/98/64/557269864.db2.gz PAXGCLVHXYMVGB-BBATYDOGSA-N -1 0 415.515 5.332 50 5 HKBARM O=c1c2cccc3c2c(c2ccc([O-])cc12)c1cccc2c(=O)c4cc(O)ccc4c3c21 ZINC000025784154 558650054 /nfs/dbraw/zinc/65/00/54/558650054.db2.gz CGRSFQZBJXWSJK-UHFFFAOYSA-N -1 0 414.416 5.613 50 5 HKBARM Cc1ccc2oc(-c3ccc(NC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cc3[O-])nc2c1 ZINC000027522726 569363002 /nfs/dbraw/zinc/36/30/02/569363002.db2.gz AAWKTSGAHYVSRI-UHFFFAOYSA-N -1 0 423.812 5.323 50 5 HKBARM O=C([O-])c1cccc(-n2c(=O)c3ccc4sc5ccccc5c5ccc(c2=O)c3c45)c1 ZINC000095470777 568626168 /nfs/dbraw/zinc/62/61/68/568626168.db2.gz IYMFGVKMPWYDBC-UHFFFAOYSA-N -1 0 423.449 5.008 50 5 HKBARM O=C([N-]c1cc([N+](=O)[O-])c(F)cc1F)c1nc(Cl)c(Cl)c(Cl)c1Cl ZINC000095947431 568664973 /nfs/dbraw/zinc/66/49/73/568664973.db2.gz DAVAQAZRIIYCTI-UHFFFAOYSA-N -1 0 416.982 5.134 50 5 HKBARM Cc1c2oc3c(nc4c(cnn4C(C)C)c3-c3ccc(C(=O)[O-])cc3)c2ccc1O ZINC000096115686 568695318 /nfs/dbraw/zinc/69/53/18/568695318.db2.gz JKMCEMUIHMNJTD-UHFFFAOYSA-N -1 0 401.422 5.291 50 5 biogenic HKBARM COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-] ZINC000100717274 559259679 /nfs/dbraw/zinc/25/96/79/559259679.db2.gz UTNBHTQHSDUNFB-FQEVSTJZSA-N -1 0 409.442 5.180 50 5 HKBARM COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-] ZINC000100717276 559259626 /nfs/dbraw/zinc/25/96/26/559259626.db2.gz UTNBHTQHSDUNFB-HXUWFJFHSA-N -1 0 409.442 5.180 50 5 HKBARM O=c1c2sc3ccc([N+](=O)[O-])cc3c2[n-]c(=S)n1CCc1ccc(Cl)cc1 ZINC000102724891 560821676 /nfs/dbraw/zinc/82/16/76/560821676.db2.gz UURPAJKVTGXNES-UHFFFAOYSA-N -1 0 417.899 5.078 50 5 HKBARM Cc1cc(-c2ccccc2)sc1/C([O-])=C/c1nc2ccc([N+](=O)[O-])cc2oc1=O ZINC000102925722 560834351 /nfs/dbraw/zinc/83/43/51/560834351.db2.gz WKBDSLKQXZFFDG-BOPFTXTBSA-N -1 0 406.419 5.189 50 5 HKBARM O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2cc(Cl)c(Cl)cc2Cl)c([N+](=O)[O-])c1 ZINC000104233714 571317916 /nfs/dbraw/zinc/31/79/16/571317916.db2.gz AAAXEWUFRWTFDZ-UHFFFAOYSA-N -1 0 407.553 5.115 50 5 HKBARM O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2c(Cl)cc(Cl)cc2Cl)c([N+](=O)[O-])c1 ZINC000104233967 560849934 /nfs/dbraw/zinc/84/99/34/560849934.db2.gz XXORWRBJYLBQAX-UHFFFAOYSA-N -1 0 407.553 5.115 50 5 HKBARM O=C([O-])c1ccc(-c2ccc(-c3c4c[nH]nc4nc4c5ccc(O)cc5oc43)o2)cc1 ZINC000217727112 569039084 /nfs/dbraw/zinc/03/90/84/569039084.db2.gz VLAHVDJVBOQECD-UHFFFAOYSA-N -1 0 411.373 5.188 50 5 biogenic HKBARM O=C([O-])c1cccc(-c2ccc(-c3c4c[nH]nc4nc4c5ccc(O)cc5oc43)o2)c1 ZINC000217865419 569039036 /nfs/dbraw/zinc/03/90/36/569039036.db2.gz HTJMHXRGPWXYFZ-UHFFFAOYSA-N -1 0 411.373 5.188 50 5 biogenic HKBARM