smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1cc(F)ccc1[O-])c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC001295973250 1382888079 /nfs/dbraw/zinc/88/80/79/1382888079.db2.gz YAJPHCCGIGGEQX-UHFFFAOYSA-N -2 3 326.667 3.051 10 5 EGBEHL O=C([N-]c1nnc(-c2ccccc2)s1)c1cc([O-])ccc1[N+](=O)[O-] ZINC000350721201 295979983 /nfs/dbraw/zinc/97/99/83/295979983.db2.gz SVIVFLQEXHSUHF-UHFFFAOYSA-N -2 3 342.336 3.071 10 5 EGBEHL O=c1nc(C=Cc2csc(-c3ccccc3)n2)c([N+](=O)[O-])c([O-])[n-]1 ZINC000352022119 165194908 /nfs/dbraw/zinc/19/49/08/165194908.db2.gz VHPUQZGMIJMXSX-SREVYHEPSA-N -2 3 342.336 3.090 10 5 EGBEHL O=C(Nc1ccc([O-])c([N+](=O)[O-])c1)c1cn[n-]c1-c1ccsc1 ZINC000189796176 455241302 /nfs/dbraw/zinc/24/13/02/455241302.db2.gz DGNUHPXDOPYAPV-UHFFFAOYSA-N -2 3 330.325 3.004 10 5 EGBEHL O=C(Nc1ccc([O-])c([N+](=O)[O-])c1)c1c[n-]nc1-c1ccsc1 ZINC000189796176 455241307 /nfs/dbraw/zinc/24/13/07/455241307.db2.gz DGNUHPXDOPYAPV-UHFFFAOYSA-N -2 3 330.325 3.004 10 5 EGBEHL CCCCCc1nnc([N-]C(=O)c2cc([O-])ccc2[N+](=O)[O-])s1 ZINC000346207331 535147277 /nfs/dbraw/zinc/14/72/77/535147277.db2.gz AVZSEDXAWNJUGO-UHFFFAOYSA-N -2 3 336.373 3.137 10 5 EGBEHL O=C([N-]c1nnc(-c2ccsc2)s1)c1cc([O-])ccc1[N+](=O)[O-] ZINC000377666633 169057148 /nfs/dbraw/zinc/05/71/48/169057148.db2.gz DXBRYHROINNZKU-UHFFFAOYSA-N -2 3 348.365 3.133 10 5 EGBEHL CCC(CC)c1nnc([N-]C(=O)c2cc([O-])ccc2[N+](=O)[O-])s1 ZINC000346238551 164361863 /nfs/dbraw/zinc/36/18/63/164361863.db2.gz NSFVLHBNGJGMOT-UHFFFAOYSA-N -2 3 336.373 3.308 10 5 EGBEHL O=[N+]([O-])c1c([N-]c2ccccn2)ncnc1[N-]c1ccccc1F ZINC000040627505 213361205 /nfs/dbraw/zinc/36/12/05/213361205.db2.gz KBCTXSRIKAEEJE-UHFFFAOYSA-N -2 3 326.291 3.406 10 5 EGBEHL Cc1ccc([N-]c2ncnc([N-]c3ccc(C)cn3)c2[N+](=O)[O-])nc1 ZINC000040660616 213365695 /nfs/dbraw/zinc/36/56/95/213365695.db2.gz KMMMQOHRVRMZHQ-UHFFFAOYSA-N -2 3 337.343 3.279 10 5 EGBEHL CC1(C)CCc2c(c([O-])cc3oc4cc(O)cc(=O)c-4c([O-])c32)O1 ZINC000014768909 560226163 /nfs/dbraw/zinc/22/61/63/560226163.db2.gz JXBWMJZDYVJVIV-UHFFFAOYSA-N -2 3 328.320 3.167 10 5 in-vitro EGBEHL CC1(C)CCc2c(c([O-])cc3oc4cc([O-])cc(O)c4c(=O)c32)O1 ZINC000014768909 560226164 /nfs/dbraw/zinc/22/61/64/560226164.db2.gz JXBWMJZDYVJVIV-UHFFFAOYSA-N -2 3 328.320 3.167 10 5 in-vitro EGBEHL O=C([N-]c1cc(Cl)cc([N+](=O)[O-])c1[O-])c1onc2c1CCCC2 ZINC000597468328 459963885 /nfs/dbraw/zinc/96/38/85/459963885.db2.gz XWKUOSRBTYZLHC-UHFFFAOYSA-N -2 3 337.719 3.073 10 5 EGBEHL CCC(CC)c1nnc([N-]C(=O)c2cccc([O-])c2[N+](=O)[O-])s1 ZINC000280834704 275499685 /nfs/dbraw/zinc/49/96/85/275499685.db2.gz UCHVLQVPUVNGDL-UHFFFAOYSA-N -2 3 336.373 3.308 10 5 EGBEHL CC(C)=CCc1c(=O)cc([O-])c2c(O)c3c([O-])cc([O-])cc3oc1-2 ZINC000101775682 206329307 /nfs/dbraw/zinc/32/93/07/206329307.db2.gz ORJTWCCUDWJNOD-UHFFFAOYSA-N -3 3 328.320 3.277 10 5 biogenic EGBEHL CC(C)=CCc1c(=O)cc(O)c2c([O-])c3c([O-])cc([O-])cc3oc1-2 ZINC000101775682 206329309 /nfs/dbraw/zinc/32/93/09/206329309.db2.gz ORJTWCCUDWJNOD-UHFFFAOYSA-N -3 3 328.320 3.277 10 5 biogenic EGBEHL O=c1cc(CSCc2cc([O-])ccc2[N+](=O)[O-])nc(C2CC2)[n-]1 ZINC000593200756 459805848 /nfs/dbraw/zinc/80/58/48/459805848.db2.gz ZTROPTUTTNSHDQ-UHFFFAOYSA-N -2 3 333.369 3.107 10 5 EGBEHL CC(C)c1onc(C(=O)[N-]c2cc(Cl)ccc2[O-])c1[N+](=O)[O-] ZINC000004937489 452826332 /nfs/dbraw/zinc/82/63/32/452826332.db2.gz WRQYOTHUHVIQBO-UHFFFAOYSA-N -2 3 325.708 3.318 10 5 EGBEHL O=[N+]([O-])c1c([N-]c2nccs2)ncnc1[N-]c1ccccc1F ZINC000040627518 202456614 /nfs/dbraw/zinc/45/66/14/202456614.db2.gz MTXBXOUOUOIOOR-UHFFFAOYSA-N -2 3 332.320 3.468 10 5 EGBEHL CCCCCc1nnc([N-]C(=O)c2cccc([O-])c2[N+](=O)[O-])s1 ZINC000280770216 456048854 /nfs/dbraw/zinc/04/88/54/456048854.db2.gz MMESEMFLIDLZKS-UHFFFAOYSA-N -2 3 336.373 3.137 10 5 EGBEHL O=[N+]([O-])c1c([N-]c2ccccn2)ncnc1[N-]c1cccnc1Cl ZINC000040646936 213364330 /nfs/dbraw/zinc/36/43/30/213364330.db2.gz XTKGIZJHODPWGE-UHFFFAOYSA-N -2 3 343.734 3.315 10 5 EGBEHL Cc1cc([N-]c2ncnc([N-]c3ccccc3F)c2[N+](=O)[O-])no1 ZINC000040582155 213353375 /nfs/dbraw/zinc/35/33/75/213353375.db2.gz RNERVCGQVKSJNG-UHFFFAOYSA-N -2 3 330.279 3.308 10 5 EGBEHL O=C([N-]c1nc(-c2cccs2)ns1)c1cc([O-])ccc1[N+](=O)[O-] ZINC000355784472 166308382 /nfs/dbraw/zinc/30/83/82/166308382.db2.gz AULOYZXXPLOFTF-UHFFFAOYSA-N -2 3 348.365 3.133 10 5 EGBEHL Cc1c([O-])ccc2cc(-c3nc4ccc([N+](=O)[O-])cc4[n-]3)c(=O)oc12 ZINC000020615306 280250979 /nfs/dbraw/zinc/25/09/79/280250979.db2.gz KRJNFCGWLKQQEU-UHFFFAOYSA-N -2 3 337.291 3.259 10 5 EGBEHL Cc1c([O-])ccc2cc(-c3nc4cc([N+](=O)[O-])ccc4[n-]3)c(=O)oc12 ZINC000020615306 280250980 /nfs/dbraw/zinc/25/09/80/280250980.db2.gz KRJNFCGWLKQQEU-UHFFFAOYSA-N -2 3 337.291 3.259 10 5 EGBEHL O=C(CCCc1ccc([O-])c(F)c1)Nc1ccc([O-])c([N+](=O)[O-])c1 ZINC000348805569 456862867 /nfs/dbraw/zinc/86/28/67/456862867.db2.gz SNMGONNBSGXQJH-UHFFFAOYSA-N -2 3 334.303 3.107 10 5 EGBEHL O=c1nc(C=Cc2csc(-c3ccccc3)n2)c([N+](=O)[O-])c([O-])[n-]1 ZINC000352022120 165194495 /nfs/dbraw/zinc/19/44/95/165194495.db2.gz VHPUQZGMIJMXSX-VOTSOKGWSA-N -2 3 342.336 3.090 10 5 EGBEHL CCc1cccc(C(=O)Nc2cc(Cl)cc([N+](=O)[O-])c2[O-])c1[O-] ZINC001152449386 1379935436 /nfs/dbraw/zinc/93/54/36/1379935436.db2.gz YYXDSINRVALZOX-UHFFFAOYSA-N -2 3 336.731 3.474 10 5 EGBEHL Cc1ccnc([N-]c2ncnc([N-]c3cccc(C)n3)c2[N+](=O)[O-])c1 ZINC000040584502 213353991 /nfs/dbraw/zinc/35/39/91/213353991.db2.gz NRAJCKHKSYVJOA-UHFFFAOYSA-N -2 3 337.343 3.279 10 5 EGBEHL