smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1cc([N+](=O)[O-])ccc1[O-] ZINC000005683773 440964433 /nfs/dbraw/zinc/96/44/33/440964433.db2.gz RNWJMVVDLANJJL-LCYFTJDESA-N -2 0 325.280 1.762 50 10 EDCARL O=C([O-])C[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccncc2)SC1=S ZINC000001826916 304081137 /nfs/dbraw/zinc/08/11/37/304081137.db2.gz TUUIBVDOMQVQRI-CBVZUMJXSA-N -2 0 338.366 1.211 50 10 EDCARL O=C1[N-]N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc([O-])c([N+](=O)[O-])c1 ZINC000015659801 441207837 /nfs/dbraw/zinc/20/78/37/441207837.db2.gz RACSTANOGTYUIR-GHXNOFRVSA-N -2 0 343.270 1.901 50 10 EDCARL O=C([O-])c1cccc(S(=O)(=O)Nc2ccc(O)c(C(=O)[O-])c2)c1 ZINC000004148346 201591021 /nfs/dbraw/zinc/59/10/21/201591021.db2.gz TXHAOOBHTJURSD-UHFFFAOYSA-N -2 0 337.309 1.589 50 10 EDCARL O=C([O-])c1ccc2c(c1)C(=O)c1cc(C(=O)[O-])c(C(=O)[O-])cc1C2=O ZINC000004314871 304252145 /nfs/dbraw/zinc/25/21/45/304252145.db2.gz VMNYDODLIFMAMS-UHFFFAOYSA-N -3 0 340.243 1.557 50 10 EDCARL O=C([O-])C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccccn2)SC1=S ZINC000005478208 440956790 /nfs/dbraw/zinc/95/67/90/440956790.db2.gz RLHIQOSZYUOTEZ-CPJBWDMUSA-N -2 0 338.366 1.211 50 10 EDCARL CN1C(=O)[N-]C(=O)/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3)o2)C1=O ZINC000002497810 440862795 /nfs/dbraw/zinc/86/27/95/440862795.db2.gz WRQALGRJWYGHCO-XYOKQWHBSA-N -2 0 340.291 1.736 50 10 EDCARL O=C([O-])CN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2[O-])SC1=S ZINC000012652751 258055211 /nfs/dbraw/zinc/05/52/11/258055211.db2.gz CNWGWZABZWJOHG-XBXARRHUSA-N -2 0 340.338 1.586 50 10 EDCARL Cc1ccc(/C=C2\SC(=S)N([C@@H](CC(=O)[O-])C(=O)[O-])C2=O)o1 ZINC000013592285 441162053 /nfs/dbraw/zinc/16/20/53/441162053.db2.gz FFMXTRJXIVZHPN-ZKUGPGMGSA-N -2 0 341.366 1.717 50 10 EDCARL O=C([O-])C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccncc2)SC1=S ZINC000001826917 304081064 /nfs/dbraw/zinc/08/10/64/304081064.db2.gz TUUIBVDOMQVQRI-CPJBWDMUSA-N -2 0 338.366 1.211 50 10 EDCARL O=C([O-])CN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2[O-])SC1=S ZINC000003151579 440889437 /nfs/dbraw/zinc/88/94/37/440889437.db2.gz IQMOOQROQJKYOI-RUDMXATFSA-N -2 0 340.338 1.586 50 10 EDCARL O=C([O-])c1ccc(N2C(=O)[N-]C(=O)/C(=C\c3ccco3)C2=O)cc1 ZINC000003671422 440907265 /nfs/dbraw/zinc/90/72/65/440907265.db2.gz RRAKJXCAUGGNPL-XYOKQWHBSA-N -2 0 326.264 1.644 50 10 EDCARL Cn1cccc1/C=C1\SC(=S)N([C@@H](CC(=O)[O-])C(=O)[O-])C1=O ZINC000005219768 440941993 /nfs/dbraw/zinc/94/19/93/440941993.db2.gz ATTLQCXMUVMLOD-HXOPTJOXSA-N -2 0 340.382 1.154 50 10 EDCARL O=C([O-])c1cc2ccccc2c(C=C2C(=O)[N-]C(=O)NC2=O)c1O ZINC000005771370 304229623 /nfs/dbraw/zinc/22/96/23/304229623.db2.gz SJDBSWFFLNJUCE-UHFFFAOYSA-N -2 0 326.264 1.833 50 10 EDCARL O=C([O-])c1ccccc1-c1ccc(C=C2C(=O)[N-]C(=O)NC2=O)o1 ZINC000002891464 440882660 /nfs/dbraw/zinc/88/26/60/440882660.db2.gz VRYDEYPJFXPKBZ-UHFFFAOYSA-N -2 0 326.264 1.394 50 10 EDCARL O=c1[n-]c(C=Cc2ccc(N3CCOCC3)cc2)nc([O-])c1[N+](=O)[O-] ZINC000016400226 441222489 /nfs/dbraw/zinc/22/24/89/441222489.db2.gz ICKKKLRKKUNCMN-ZZXKWVIFSA-N -2 0 344.327 1.391 50 10 EDCARL O=C([O-])COc1ccccc1/C=C1\C(=O)[N-]N(c2ccccc2)C1=O ZINC000015009022 211787227 /nfs/dbraw/zinc/78/72/27/211787227.db2.gz WETAYHSNUOABMC-GXDHUFHOSA-N -2 0 338.319 1.611 50 10 EDCARL O=C([O-])CC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccco2)SC1=S ZINC000004356916 304060860 /nfs/dbraw/zinc/06/08/60/304060860.db2.gz PYTVVQHHLPUAGB-GTUWVTDSSA-N -2 0 341.366 1.799 50 10 EDCARL O=C([O-])C[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccco2)SC1=S ZINC000004356908 304073259 /nfs/dbraw/zinc/07/32/59/304073259.db2.gz JCEUAIVUPQJNHL-PUSOHNNWSA-N -2 0 327.339 1.409 50 10 EDCARL CCN1C(=O)[N-]C(=O)C(=CNc2ccc(Cl)c(C(=O)[O-])c2)C1=O ZINC000020254741 212114727 /nfs/dbraw/zinc/11/47/27/212114727.db2.gz VGVGNGKOXKKXKF-RMKNXTFCSA-N -2 0 337.719 1.432 50 10 EDCARL O=C([O-])C[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccncc2)SC1=S ZINC000001826914 304073352 /nfs/dbraw/zinc/07/33/52/304073352.db2.gz TUUIBVDOMQVQRI-MOIHINDBSA-N -2 0 338.366 1.211 50 10 EDCARL Cc1c(C(=O)[O-])cccc1-c1ccc(C=C2C(=O)[N-]C(=O)NC2=O)o1 ZINC000005006717 440933670 /nfs/dbraw/zinc/93/36/70/440933670.db2.gz KLAFCIPTKLJLTA-UHFFFAOYSA-N -2 0 340.291 1.703 50 10 EDCARL Cn1cccc1/C=C1/SC(=S)N([C@@H](CC(=O)[O-])C(=O)[O-])C1=O ZINC000027229473 441396757 /nfs/dbraw/zinc/39/67/57/441396757.db2.gz ATTLQCXMUVMLOD-MOIHINDBSA-N -2 0 340.382 1.154 50 10 EDCARL O=C([O-])c1cc(-c2ccc(C=C3C(=O)[N-]C(=O)NC3=O)o2)ccc1O ZINC000004118905 440912148 /nfs/dbraw/zinc/91/21/48/440912148.db2.gz SXSQINUKGBEVEJ-UHFFFAOYSA-N -2 0 342.263 1.100 50 10 EDCARL O=C([O-])CC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc[nH]2)SC1=S ZINC000005374615 205769884 /nfs/dbraw/zinc/76/98/84/205769884.db2.gz MDPVHJGWDFPVIO-WSQKDGNHSA-N -2 0 340.382 1.534 50 10 EDCARL Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=C1C(=O)[N-]C(=O)NC1=O ZINC000100535390 441152177 /nfs/dbraw/zinc/15/21/77/441152177.db2.gz PWNXVCZKYSVYKM-UHFFFAOYSA-N -2 0 340.339 1.253 50 10 EDCARL Cc1ccc(/C=C2\SC(=S)N([C@H](CC(=O)[O-])C(=O)[O-])C2=O)o1 ZINC000013592287 201903164 /nfs/dbraw/zinc/90/31/64/201903164.db2.gz FFMXTRJXIVZHPN-HMXLAXJASA-N -2 0 341.366 1.717 50 10 EDCARL O=C([O-])C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2cccs2)SC1=S ZINC000002431302 206386265 /nfs/dbraw/zinc/38/62/65/206386265.db2.gz SHXVXJRIDDKZLK-OJKBXMANSA-N -2 0 343.407 1.877 50 10 EDCARL O=C([O-])C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccncc2)SC1=S ZINC000001826915 304073209 /nfs/dbraw/zinc/07/32/09/304073209.db2.gz TUUIBVDOMQVQRI-HXOPTJOXSA-N -2 0 338.366 1.211 50 10 EDCARL CN1C(=O)[N-]C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)C1=O ZINC000005061811 210379518 /nfs/dbraw/zinc/37/95/18/210379518.db2.gz WRQALGRJWYGHCO-WQLSENKSSA-N -2 0 340.291 1.736 50 10 EDCARL C[C@@H](C(=O)[O-])n1ccc2cc(C=C3C(=O)[N-]C(=O)NC3=O)ccc21 ZINC000004703701 210253219 /nfs/dbraw/zinc/25/32/19/210253219.db2.gz PVAGDPLBCSFOTA-QMMMGPOBSA-N -2 0 327.296 1.036 50 10 EDCARL O=C([O-])COc1ccccc1/C=C1/C(=O)[N-]N(c2ccccc2)C1=O ZINC000004699709 210252155 /nfs/dbraw/zinc/25/21/55/210252155.db2.gz WETAYHSNUOABMC-UVTDQMKNSA-N -2 0 338.319 1.611 50 10 EDCARL O=C1c2c([O-])ccc([N+](=O)[O-])c2C(=O)c2c([O-])ccc([N+](=O)[O-])c21 ZINC000013209836 441155156 /nfs/dbraw/zinc/15/51/56/441155156.db2.gz CUIHODIOWPLCMG-UHFFFAOYSA-N -2 0 330.208 1.690 50 10 EDCARL CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2ccsc2)ccc1[O-] ZINC000390834714 447501294 /nfs/dbraw/zinc/50/12/94/447501294.db2.gz SZLXLLLIADFDJU-UHFFFAOYSA-N -2 0 348.427 1.163 50 10 EDCARL O=C([O-])c1ccc(-c2ccc(C=C3C(=O)[N-]C(=O)NC3=O)o2)cc1 ZINC000002891471 440882306 /nfs/dbraw/zinc/88/23/06/440882306.db2.gz REOBGWBQLJKHPG-UHFFFAOYSA-N -2 0 326.264 1.394 50 10 EDCARL O=C([O-])C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2cccs2)SC1=S ZINC000002431307 440862144 /nfs/dbraw/zinc/86/21/44/440862144.db2.gz SHXVXJRIDDKZLK-UDGZVJEDSA-N -2 0 343.407 1.877 50 10 EDCARL Cc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)o1 ZINC000012462480 441133356 /nfs/dbraw/zinc/13/33/56/441133356.db2.gz VULXEAWBUOZGKS-MDWZMJQESA-N -2 0 340.291 1.953 50 10 EDCARL O=C([O-])CN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2[O-])SC1=S ZINC000002565362 440865470 /nfs/dbraw/zinc/86/54/70/440865470.db2.gz IQMOOQROQJKYOI-WTKPLQERSA-N -2 0 340.338 1.586 50 10 EDCARL O=C([O-])CC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc[nH]2)SC1=S ZINC000005374614 205769114 /nfs/dbraw/zinc/76/91/14/205769114.db2.gz MDPVHJGWDFPVIO-HWPCKVLBSA-N -2 0 340.382 1.534 50 10 EDCARL O=C([O-])C[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2cccs2)SC1=S ZINC000002431301 304073202 /nfs/dbraw/zinc/07/32/02/304073202.db2.gz SHXVXJRIDDKZLK-PUSOHNNWSA-N -2 0 343.407 1.877 50 10 EDCARL O=C([O-])c1ccc(/C=C2/C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc1 ZINC000015013934 304231478 /nfs/dbraw/zinc/23/14/78/304231478.db2.gz KSHWKZWBUFFCAD-LCYFTJDESA-N -2 0 328.324 1.789 50 10 EDCARL Cc1ccc(/C=C2/SC(=S)N([C@H](CC(=O)[O-])C(=O)[O-])C2=O)o1 ZINC000004356944 440917032 /nfs/dbraw/zinc/91/70/32/440917032.db2.gz FFMXTRJXIVZHPN-SXPLAPADSA-N -2 0 341.366 1.717 50 10 EDCARL O=C([O-])C[C@H](C(=O)[O-])N1C(=O)/C(=C\c2cccs2)SC1=S ZINC000002431305 304081133 /nfs/dbraw/zinc/08/11/33/304081133.db2.gz SHXVXJRIDDKZLK-VKDKVYATSA-N -2 0 343.407 1.877 50 10 EDCARL