smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C2=NO[C@H](c3ccccc3)C2)cc1 ZINC000005579432 562944223 /nfs/dbraw/zinc/94/42/23/562944223.db2.gz LMCUMVWDQKNIAM-NRFANRHFSA-N -1 0 437.477 4.570 1 5 IJBFRM O=C([O-])Cc1cccc2c(=O)c([N+](=O)[O-])c(-c3ccccc3OCc3ccccc3)oc12 ZINC000013526452 562991720 /nfs/dbraw/zinc/99/17/20/562991720.db2.gz IHJKQRVSBRLAMN-UHFFFAOYSA-N -1 0 431.400 4.574 1 5 IJBFRM O=C([O-])c1[nH]c2cc(Cl)cc(Cl)c2c1/C=C/C(=O)Nc1cccc([N+](=O)[O-])c1F ZINC000013761287 563005128 /nfs/dbraw/zinc/00/51/28/563005128.db2.gz CKUDXCBVHBAJOZ-SNAWJCMRSA-N -1 0 438.198 4.872 1 5 IJBFRM O=C([O-])c1ccc(-n2c(=O)c3ccc(Cl)cc3nc2/C=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000058580919 563144921 /nfs/dbraw/zinc/14/49/21/563144921.db2.gz YQEZAHMBNWQPGT-NYYWCZLTSA-N -1 0 447.834 4.816 1 5 IJBFRM O=S(=O)([O-])Oc1cc2[nH]c3ccc4c5ccc(Br)cc5[nH]c4c3c2cc1O ZINC000096934375 563199316 /nfs/dbraw/zinc/19/93/16/563199316.db2.gz PYFAQQQGZXVKKO-UHFFFAOYSA-N -1 0 447.266 4.605 1 5 IJBFRM O=C([O-])c1[nH]c2cc(Cl)cc(Cl)c2c1/C=C/C(=O)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000013761286 563005119 /nfs/dbraw/zinc/00/51/19/563005119.db2.gz GBQIPKICNHWJFY-DUXPYHPUSA-N -1 0 438.198 4.872 1 5 IJBFRM COc1ccc(CCn2c3ccc(C(=O)[O-])cc3nc2-c2ccc(F)c([N+](=O)[O-])c2)cc1 ZINC000043065546 563117814 /nfs/dbraw/zinc/11/78/14/563117814.db2.gz CSQPJLPBHBITFD-UHFFFAOYSA-N -1 0 435.411 4.700 1 5 IJBFRM CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)[O-])n1Cc1cccc([N+](=O)[O-])c1 ZINC000013831896 563011222 /nfs/dbraw/zinc/01/12/22/563011222.db2.gz XJMWGISBXWPWGW-SFQUDFHCSA-N -1 0 425.510 4.954 1 5 IJBFRM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C2=NO[C@@H](c3cccs3)C2)cc1 ZINC000031905898 563083850 /nfs/dbraw/zinc/08/38/50/563083850.db2.gz LVGBDUHSSXVCTP-GOSISDBHSA-N -1 0 443.506 4.631 1 5 IJBFRM C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCCCCCCCCCCCCCC(=O)[O-] ZINC000012494257 571693975 /nfs/dbraw/zinc/69/39/75/571693975.db2.gz UNHCPLSWMNPZTD-HXUWFJFHSA-O -1 0 430.606 4.625 1 5 endogenous,in-man IJBFRM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C2=NO[C@@H](c3ccccc3)C2)cc1 ZINC000031905896 563083825 /nfs/dbraw/zinc/08/38/25/563083825.db2.gz LMCUMVWDQKNIAM-OAQYLSRUSA-N -1 0 437.477 4.570 1 5 IJBFRM COc1cc(-c2ccc3c(c2)Nc2ccc(C(C)(C)C(=O)[O-])cc2NC3=O)ccc1[N+](=O)[O-] ZINC000043074242 563118182 /nfs/dbraw/zinc/11/81/82/563118182.db2.gz ALQNGQOVYQZQPF-UHFFFAOYSA-N -1 0 447.447 4.942 1 5 IJBFRM COc1ccc(-n2c(Nc3nc(-c4ccc([N+](=O)[O-])cc4)cs3)n[n-]c2=S)cc1 ZINC000049784425 563139593 /nfs/dbraw/zinc/13/95/93/563139593.db2.gz HCVSUKPUWSXZDN-UHFFFAOYSA-N -1 0 426.483 4.714 1 5 IJBFRM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C2=NO[C@H](c3cccs3)C2)cc1 ZINC000005579436 562944244 /nfs/dbraw/zinc/94/42/44/562944244.db2.gz LVGBDUHSSXVCTP-SFHVURJKSA-N -1 0 443.506 4.631 1 5 IJBFRM O=C(Nc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1)c1cc([N+](=O)[O-])ccc1[O-] ZINC000029219442 563076820 /nfs/dbraw/zinc/07/68/20/563076820.db2.gz DCQFCJUQCBHSDL-UHFFFAOYSA-N -1 0 429.772 4.907 1 5 IJBFRM O=C([O-])CCc1ccc(Nc2ncc([N+](=O)[O-])c(NC34CC5CC(CC(C5)C3)C4)n2)cc1 ZINC000029043528 563072321 /nfs/dbraw/zinc/07/23/21/563072321.db2.gz VPJUYPLDQXBZDY-UHFFFAOYSA-N -1 0 437.500 4.526 1 5 IJBFRM CCn1c2ccccc2c2cc([N-]S(=O)(=O)c3ccc(OC)cc3[N+](=O)[O-])ccc21 ZINC000035064561 563089173 /nfs/dbraw/zinc/08/91/73/563089173.db2.gz HMINVLBEXOOHGM-UHFFFAOYSA-N -1 0 425.466 4.532 1 5 IJBFRM Nc1c(C(F)(F)F)cc([N+](=O)[O-])c([N-]c2ncc(C(F)(F)F)cc2Cl)c1[N+](=O)[O-] ZINC000098081900 563200360 /nfs/dbraw/zinc/20/03/60/563200360.db2.gz UNSWAWDMJRJHCU-UHFFFAOYSA-N -1 0 445.663 4.915 1 5 IJBFRM Cc1ccc2nc(Sc3cc([N+](=O)[O-])ccc3C(=O)[O-])n(Cc3ccccc3)c(=O)c2c1 ZINC000096258071 563196518 /nfs/dbraw/zinc/19/65/18/563196518.db2.gz XYVZQXCDNSZWBC-UHFFFAOYSA-N -1 0 447.472 4.511 1 5 IJBFRM O=C([O-])c1ccc(-n2c(=O)c3cccc(Cl)c3nc2/C=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000058575864 563144853 /nfs/dbraw/zinc/14/48/53/563144853.db2.gz XXCWMDYAHBZBNA-KPKJPENVSA-N -1 0 447.834 4.816 1 5 IJBFRM O=C([O-])C1=C(C(=O)Nc2ccc(-c3cccc(OC(F)(F)F)c3)cc2[N+](=O)[O-])CCC1 ZINC000013534176 562992287 /nfs/dbraw/zinc/99/22/87/562992287.db2.gz OIGWYJYADHFKTI-UHFFFAOYSA-N -1 0 436.342 4.664 1 5 IJBFRM COc1ccccc1-n1c(Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)n[n-]c1=S ZINC000049784324 563139582 /nfs/dbraw/zinc/13/95/82/563139582.db2.gz ZLCQWPGXXYMHNQ-UHFFFAOYSA-N -1 0 426.483 4.714 1 5 IJBFRM O=C([O-])CCNc1nc(Nc2ccc(Oc3ccccc3)cc2)nc2ccc([N+](=O)[O-])cc21 ZINC000071296621 563161759 /nfs/dbraw/zinc/16/17/59/563161759.db2.gz BFVCSZBKJCEOMH-UHFFFAOYSA-N -1 0 445.435 4.961 1 5 IJBFRM C[N+](C)(C)C[C@H](CC(=O)[O-])OC(=O)CCCCCCCCCCCCCCC(=O)[O-] ZINC000012494263 571693958 /nfs/dbraw/zinc/69/39/58/571693958.db2.gz UNHCPLSWMNPZTD-FQEVSTJZSA-O -1 0 430.606 4.625 1 5 endogenous,in-man IJBFRM O=C([O-])c1ccc(-n2c(=O)c3cc(Cl)ccc3nc2/C=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000058583751 563145249 /nfs/dbraw/zinc/14/52/49/563145249.db2.gz UEFQOMDIKWXOOK-NYYWCZLTSA-N -1 0 447.834 4.816 1 5 IJBFRM CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)[O-])n1Cc1ccccc1[N+](=O)[O-] ZINC000001552602 562922962 /nfs/dbraw/zinc/92/29/62/562922962.db2.gz ZQIOEYNQFIXWJE-SFQUDFHCSA-N -1 0 425.510 4.954 1 5 IJBFRM CCOCc1nc2c(cccc2[N+](=O)[O-])n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000028365428 563053594 /nfs/dbraw/zinc/05/35/94/563053594.db2.gz WVZGAHNCRKSYMF-UHFFFAOYSA-N -1 0 431.448 4.895 1 5 IJBFRM O=C([O-])/C(=C/c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1)NC(=O)c1ccccc1 ZINC000028522573 563056126 /nfs/dbraw/zinc/05/61/26/563056126.db2.gz FAGLUDRBVZNWBH-AQTBWJFISA-N -1 0 438.823 4.896 1 5 IJBFRM O=C([O-])c1ccc(-n2c(=O)c3c(Cl)cccc3nc2/C=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000058575319 563144781 /nfs/dbraw/zinc/14/47/81/563144781.db2.gz ATSMWAALLBRGTO-KPKJPENVSA-N -1 0 447.834 4.816 1 5 IJBFRM