smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N@H+](Cn1nccc1[N+](=O)[O-])C1CC1 ZINC000097506614 342806131 /nfs/dbraw/zinc/80/61/31/342806131.db2.gz JFOKSLYRZSHVGI-UHFFFAOYSA-N 1 2 210.237 1.233 50 5 BDBALO CC[N@@H+](Cn1nccc1[N+](=O)[O-])C1CC1 ZINC000097506614 342806132 /nfs/dbraw/zinc/80/61/32/342806132.db2.gz JFOKSLYRZSHVGI-UHFFFAOYSA-N 1 2 210.237 1.233 50 5 BDBALO Cn1cc[nH+]c1-c1ccc([N+](=O)[O-])cc1 ZINC000068593655 191002083 /nfs/dbraw/zinc/00/20/83/191002083.db2.gz RDCCHZDFNPOUQA-UHFFFAOYSA-N 1 2 203.201 1.995 50 5 BDBALO CCOC(=[NH2+])c1ccc(N)c([N+](=O)[O-])c1 ZINC000116501070 170180340 /nfs/dbraw/zinc/18/03/40/170180340.db2.gz HDZBKBNXWMLBKK-UHFFFAOYSA-N 1 2 209.205 1.539 50 5 BDBALO Cn1ncc([N+](=O)[O-])c1/C=C1\CCC[N@@H+]1C ZINC000049717189 173000978 /nfs/dbraw/zinc/00/09/78/173000978.db2.gz FXLPOKPRQQEBAL-SOFGYWHQSA-N 1 2 222.248 1.395 50 5 BDBALO Cn1ncc([N+](=O)[O-])c1/C=C1\CCC[N@H+]1C ZINC000049717189 173000979 /nfs/dbraw/zinc/00/09/79/173000979.db2.gz FXLPOKPRQQEBAL-SOFGYWHQSA-N 1 2 222.248 1.395 50 5 BDBALO O=[N+]([O-])c1c(Cl)ncnc1-n1cc[nH+]c1 ZINC000040448193 187264176 /nfs/dbraw/zinc/26/41/76/187264176.db2.gz DNXIPPFWVGQSTO-UHFFFAOYSA-N 1 2 225.595 1.224 50 5 BDBALO O=C(Cn1cc[nH+]c1)c1ccc([N+](=O)[O-])cc1 ZINC000019595447 182070547 /nfs/dbraw/zinc/07/05/47/182070547.db2.gz SBPGWXSTCFNGPY-UHFFFAOYSA-N 1 2 231.211 1.674 50 5 in-vivo BDBALO CCn1nc(C)c([N+](=O)[O-])c1-n1cc[nH+]c1 ZINC000091555856 172248806 /nfs/dbraw/zinc/24/88/06/172248806.db2.gz HNQNIOFHUWIPHO-UHFFFAOYSA-N 1 2 221.220 1.305 50 5 BDBALO COc1cc(F)c([N+](=O)[O-])c(-n2cc[nH+]c2)c1 ZINC000092583356 174992632 /nfs/dbraw/zinc/99/26/32/174992632.db2.gz KEGVMKQPUCBSEC-UHFFFAOYSA-N 1 2 237.190 1.928 50 5 BDBALO O=[N+]([O-])c1cccc(Cn2cc[nH+]c2)c1 ZINC000004632196 343717686 /nfs/dbraw/zinc/71/76/86/343717686.db2.gz OBNHQPCFIWWAHQ-UHFFFAOYSA-N 1 2 203.201 1.840 50 5 BDBALO O=[N+]([O-])c1cc2c(cc1-n1cc[nH+]c1)OCCO2 ZINC000015107588 350941782 /nfs/dbraw/zinc/94/17/82/350941782.db2.gz MNPACLWGEWTYAW-UHFFFAOYSA-N 1 2 247.210 1.552 50 5 BDBALO O=[N+]([O-])c1ccc(-n2cc[nH+]c2)c(F)c1 ZINC000004632300 343717941 /nfs/dbraw/zinc/71/79/41/343717941.db2.gz SPRGMIFFQVXJSZ-UHFFFAOYSA-N 1 2 207.164 1.920 50 5 BDBALO Cc1nn(C)c(/C=C/[NH+](C)C)c1[N+](=O)[O-] ZINC000052517882 187271198 /nfs/dbraw/zinc/27/11/98/187271198.db2.gz QPYNTAAQSHSTDN-AATRIKPKSA-N 1 2 210.237 1.169 50 5 BDBALO O=[N+]([O-])c1ccc(C[NH+]2CCC(O)CC2)s1 ZINC000000040763 344062430 /nfs/dbraw/zinc/06/24/30/344062430.db2.gz SDBZSKZXHJZHPN-UHFFFAOYSA-N 1 2 242.300 1.613 50 5 BDBALO O=[N+]([O-])c1c(-n2cc[nH+]c2)nc2sccn21 ZINC000009338091 374020411 /nfs/dbraw/zinc/02/04/11/374020411.db2.gz SZLOFYHYBXPRPJ-UHFFFAOYSA-N 1 2 235.228 1.490 50 5 BDBALO C[C@H](O)C[N@H+](C)Cc1c(F)cccc1[N+](=O)[O-] ZINC000131301482 385324200 /nfs/dbraw/zinc/32/42/00/385324200.db2.gz BDGCMRRYFVAERK-QMMMGPOBSA-N 1 2 242.250 1.547 50 5 BDBALO C[C@H](O)C[N@@H+](C)Cc1c(F)cccc1[N+](=O)[O-] ZINC000131301482 385324203 /nfs/dbraw/zinc/32/42/03/385324203.db2.gz BDGCMRRYFVAERK-QMMMGPOBSA-N 1 2 242.250 1.547 50 5 BDBALO Cc1c[nH+]c(Nc2ccc([N+](=O)[O-])cn2)[nH]1 ZINC000089702199 388361624 /nfs/dbraw/zinc/36/16/24/388361624.db2.gz OHJHUGSCKSDIAU-UHFFFAOYSA-N 1 2 219.204 1.765 50 5 BDBALO C[NH+]1CCN(c2c(F)cccc2[N+](=O)[O-])CC1 ZINC000067800533 536417785 /nfs/dbraw/zinc/41/77/85/536417785.db2.gz WIAGMIDRHKDTGU-UHFFFAOYSA-N 1 2 239.250 1.486 50 5 BDBALO Cc1c[nH]c(CNc2ncc([N+](=O)[O-])cc2C)[nH+]1 ZINC000585132792 386680831 /nfs/dbraw/zinc/68/08/31/386680831.db2.gz WFXZVVRVHBQMFI-UHFFFAOYSA-N 1 2 247.258 1.942 50 5 BDBALO Cn1ccccc1=[NH+]c1cc([N+](=O)[O-])ccc1N ZINC000334160112 388823112 /nfs/dbraw/zinc/82/31/12/388823112.db2.gz GMMPSSFBTFPSET-UHFFFAOYSA-N 1 2 244.254 1.748 50 5 BDBALO O=[N+]([O-])c1cccnc1NCCCn1cc[nH+]c1 ZINC000020298804 349351804 /nfs/dbraw/zinc/35/18/04/349351804.db2.gz XWNJUVYCJYPQOE-UHFFFAOYSA-N 1 2 247.258 1.689 50 5 BDBALO O=[N+]([O-])c1c(-n2cc[nH+]c2)nc2ccccn21 ZINC000021673567 388816483 /nfs/dbraw/zinc/81/64/83/388816483.db2.gz NIZGBXRJWULUMT-UHFFFAOYSA-N 1 2 229.199 1.428 50 5 BDBALO O=[N+]([O-])c1ccc(NN2CCCCC2)[nH+]c1 ZINC000032853408 182936829 /nfs/dbraw/zinc/93/68/29/182936829.db2.gz OYNLQHKPVCTUPJ-UHFFFAOYSA-N 1 2 222.248 1.803 50 5 BDBALO CN1CCC[NH2+][C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019323791 173019416 /nfs/dbraw/zinc/01/94/16/173019416.db2.gz TUWKNGQRPDOYLG-NSHDSACASA-N 1 2 221.260 1.519 50 5 BDBALO O=[N+]([O-])c1cn(CNc2cccc[nH+]2)cn1 ZINC000015954019 642953620 /nfs/dbraw/zinc/95/36/20/642953620.db2.gz KKNBSRDZXAMPNY-UHFFFAOYSA-N 1 2 219.204 1.256 50 5 BDBALO NC(=[NH2+])SCc1ccc(O)c([N+](=O)[O-])c1 ZINC000020029198 181192057 /nfs/dbraw/zinc/19/20/57/181192057.db2.gz XXWBWVYAPSRHPQ-UHFFFAOYSA-N 1 2 227.245 1.427 50 5 BDBALO C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2C=O)CC1 ZINC000004016871 132316165 /nfs/dbraw/zinc/31/61/65/132316165.db2.gz HFZHSQQYSJEZPT-UHFFFAOYSA-N 1 2 249.270 1.159 50 5 BDBALO O=[N+]([O-])c1cccnc1NCCn1cc[nH+]c1 ZINC000025673630 353100688 /nfs/dbraw/zinc/10/06/88/353100688.db2.gz IVLMXDDXVUBFSO-UHFFFAOYSA-N 1 2 233.231 1.298 50 5 BDBALO Cc1cc2ncn3c4ccccc4[nH+]c3n2n1 ZINC000000545761 178305319 /nfs/dbraw/zinc/30/53/19/178305319.db2.gz LNHGKPMZABILOA-UHFFFAOYSA-N 1 2 223.239 1.839 50 5 BDBALO Cc1ccnc(-n2cc[nH+]c2)c1[N+](=O)[O-] ZINC000070497255 191003721 /nfs/dbraw/zinc/00/37/21/191003721.db2.gz ISBJODOTXYSYOL-UHFFFAOYSA-N 1 2 204.189 1.484 50 5 BDBALO COc1ccc([N+](=O)[O-])cc1[C@H]1[NH2+]CCS1 ZINC000019799896 175201262 /nfs/dbraw/zinc/20/12/62/175201262.db2.gz CJQXHJXRUMTNGT-JTQLQIEISA-N 1 2 240.284 1.938 50 5 BDBALO COCn1nc(C)c([N+](=O)[O-])c1/C=C\[NH+](C)C ZINC000211070240 351027413 /nfs/dbraw/zinc/02/74/13/351027413.db2.gz OTTDTVQTPWERMF-WAYWQWQTSA-N 1 2 240.263 1.236 50 5 BDBALO O=[N+]([O-])c1ccc(C[NH+]2CCOCC2)cc1 ZINC000019229522 371124999 /nfs/dbraw/zinc/12/49/99/371124999.db2.gz KNTGXGBOYZAKTA-UHFFFAOYSA-N 1 2 222.244 1.427 50 5 BDBALO C[NH+]1CCN(Cc2ccc([N+](=O)[O-])s2)CC1 ZINC000000040791 173086540 /nfs/dbraw/zinc/08/65/40/173086540.db2.gz MONUCAGHYAVLMP-UHFFFAOYSA-N 1 2 241.316 1.404 50 5 BDBALO COc1ccc([N+](=O)[O-])cc1Cn1cc[nH+]c1 ZINC000070163093 175201012 /nfs/dbraw/zinc/20/10/12/175201012.db2.gz SRSJHGSKUPGENW-UHFFFAOYSA-N 1 2 233.227 1.848 50 5 BDBALO O=[N+]([O-])c1ccc(Cn2cc[nH+]c2)cc1 ZINC000001027711 350985727 /nfs/dbraw/zinc/98/57/27/350985727.db2.gz FLYGQJXMRPZYHQ-UHFFFAOYSA-N 1 2 203.201 1.840 50 5 in-vivo BDBALO O=[N+]([O-])c1ccccc1Cn1cc[nH+]c1 ZINC000012375616 370855767 /nfs/dbraw/zinc/85/57/67/370855767.db2.gz GXVAHCGFGVRIHQ-UHFFFAOYSA-N 1 2 203.201 1.840 50 5 BDBALO COC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000001385535 386005397 /nfs/dbraw/zinc/00/53/97/386005397.db2.gz OGIAQDKVKDHIID-UHFFFAOYSA-N 1 2 247.210 1.567 50 5 BDBALO Nc1ccc(-c2c[nH]c[nH+]2)cc1[N+](=O)[O-] ZINC000013140596 371014005 /nfs/dbraw/zinc/01/40/05/371014005.db2.gz GMDRZPXZLMEHPZ-UHFFFAOYSA-N 1 2 204.189 1.567 50 5 BDBALO O=[N+]([O-])c1cnn(C[NH+]2CCCCC2)c1 ZINC000020028489 371219450 /nfs/dbraw/zinc/21/94/50/371219450.db2.gz BTSFJYZRYWFYEK-UHFFFAOYSA-N 1 2 210.237 1.235 50 5 BDBALO Cc1nn(C[NH+]2CCCCC2)c(C)c1[N+](=O)[O-] ZINC000020028556 180389671 /nfs/dbraw/zinc/38/96/71/180389671.db2.gz NWVVYNOOLSRCHI-UHFFFAOYSA-N 1 2 238.291 1.852 50 5 BDBALO O=[N+]([O-])c1cccc(OCCn2cc[nH+]c2)c1 ZINC000004842489 182947226 /nfs/dbraw/zinc/94/72/26/182947226.db2.gz WITOOSRPFRQFRJ-UHFFFAOYSA-N 1 2 233.227 1.870 50 5 BDBALO O=[N+]([O-])c1ccc(Cn2cc[nH+]c2)c(F)c1 ZINC000334190021 383839434 /nfs/dbraw/zinc/83/94/34/383839434.db2.gz HIEGUEKNICUPLM-UHFFFAOYSA-N 1 2 221.191 1.979 50 5 BDBALO C[C@H](c1ccccc1[N+](=O)[O-])[N@H+](C)CC(N)=O ZINC000072578851 177042941 /nfs/dbraw/zinc/04/29/41/177042941.db2.gz MEBCEIIBCIMHBX-MRVPVSSYSA-N 1 2 237.259 1.073 50 5 BDBALO C[C@H](c1ccccc1[N+](=O)[O-])[N@@H+](C)CC(N)=O ZINC000072578851 177042942 /nfs/dbraw/zinc/04/29/42/177042942.db2.gz MEBCEIIBCIMHBX-MRVPVSSYSA-N 1 2 237.259 1.073 50 5 BDBALO COc1cc([N+](=O)[O-])c(-n2cc[nH+]c2)cc1OC ZINC000020228070 371249139 /nfs/dbraw/zinc/24/91/39/371249139.db2.gz WCOKYCXLULCNQA-UHFFFAOYSA-N 1 2 249.226 1.798 50 5 BDBALO COc1ccc(Cn2cc[nH+]c2)cc1[N+](=O)[O-] ZINC000000179284 383863440 /nfs/dbraw/zinc/86/34/40/383863440.db2.gz UVPLMRZBQGZRDD-UHFFFAOYSA-N 1 2 233.227 1.848 50 5 BDBALO CC(=O)Nc1ccc(-c2c[nH]c[nH+]2)cc1[N+](=O)[O-] ZINC000004728698 384241973 /nfs/dbraw/zinc/24/19/73/384241973.db2.gz CNMVOBDYQHOUCH-UHFFFAOYSA-N 1 2 246.226 1.943 50 5 BDBALO O=[N+]([O-])c1cc(F)ccc1-n1cc[nH+]c1 ZINC000057681844 388365821 /nfs/dbraw/zinc/36/58/21/388365821.db2.gz XIWWYGYEZIMEPR-UHFFFAOYSA-N 1 2 207.164 1.920 50 5 BDBALO CNC(=O)c1cc([N+](=O)[O-])ccc1-n1cc[nH+]c1 ZINC000226818187 173310238 /nfs/dbraw/zinc/31/02/38/173310238.db2.gz GYLCVQGMJBPOTG-UHFFFAOYSA-N 1 2 246.226 1.140 50 5 BDBALO O=[N+]([O-])c1ccc(CC[NH+]2CCOCC2)cc1 ZINC000020412961 371279540 /nfs/dbraw/zinc/27/95/40/371279540.db2.gz GFFZFWAUXAFCSY-UHFFFAOYSA-N 1 2 236.271 1.470 50 5 BDBALO COc1ccc([N+](=O)[O-])cc1[C@@H]1[NH2+]CCS1 ZINC000019799895 175201242 /nfs/dbraw/zinc/20/12/42/175201242.db2.gz CJQXHJXRUMTNGT-SNVBAGLBSA-N 1 2 240.284 1.938 50 5 BDBALO O=[N+]([O-])c1ccc(NCCCn2cc[nH+]c2)nc1 ZINC000019640889 371179222 /nfs/dbraw/zinc/17/92/22/371179222.db2.gz PACODMUQLZTOQX-UHFFFAOYSA-N 1 2 247.258 1.689 50 5 BDBALO Nc1c([N+](=O)[O-])cc(-c2c[nH]c[nH+]2)cc1[N+](=O)[O-] ZINC000013152490 361320263 /nfs/dbraw/zinc/32/02/63/361320263.db2.gz FXPXXRRXMGOFOY-UHFFFAOYSA-N 1 2 249.186 1.475 50 5 BDBALO CN1CCC[NH2+][C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019323794 371130514 /nfs/dbraw/zinc/13/05/14/371130514.db2.gz TUWKNGQRPDOYLG-LLVKDONJSA-N 1 2 221.260 1.519 50 5 BDBALO O=[N+]([O-])c1ccccc1/C=C/C[NH+]1CCOCC1 ZINC000023282165 344329363 /nfs/dbraw/zinc/32/93/63/344329363.db2.gz SWIMADJDEAHPAA-HWKANZROSA-N 1 2 248.282 1.940 50 5 BDBALO O=[N+]([O-])c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000013283516 371030325 /nfs/dbraw/zinc/03/03/25/371030325.db2.gz DDUTWQBMJHOFNK-UHFFFAOYSA-N 1 2 234.171 1.689 50 5 BDBALO O=[N+]([O-])c1ccc2c(c1)N(Cc1[nH]cc[nH+]1)CC2 ZINC000097111427 384374246 /nfs/dbraw/zinc/37/42/46/384374246.db2.gz GLGYATSUJNUTJP-UHFFFAOYSA-N 1 2 244.254 1.881 50 5 BDBALO Cc1c([N+](=O)[O-])c(/C=C/[NH+](C)C)nn1C ZINC000059594385 388398663 /nfs/dbraw/zinc/39/86/63/388398663.db2.gz BGIAMSDXBXSVOK-AATRIKPKSA-N 1 2 210.237 1.169 50 5 BDBALO C[NH+]1CCN(c2ccc(C=O)cc2[N+](=O)[O-])CC1 ZINC000003880408 132315738 /nfs/dbraw/zinc/31/57/38/132315738.db2.gz HGRRRPBLEXGIJU-UHFFFAOYSA-N 1 2 249.270 1.159 50 5 BDBALO C[C@@H](c1ccccc1[N+](=O)[O-])[N@H+](C)CC(N)=O ZINC000072578850 176026987 /nfs/dbraw/zinc/02/69/87/176026987.db2.gz MEBCEIIBCIMHBX-QMMMGPOBSA-N 1 2 237.259 1.073 50 5 BDBALO C[C@@H](c1ccccc1[N+](=O)[O-])[N@@H+](C)CC(N)=O ZINC000072578850 176026988 /nfs/dbraw/zinc/02/69/88/176026988.db2.gz MEBCEIIBCIMHBX-QMMMGPOBSA-N 1 2 237.259 1.073 50 5 BDBALO O=[N+]([O-])c1cnc(-n2cc[nH+]c2)nc1NC1CC1 ZINC000032777860 342873675 /nfs/dbraw/zinc/87/36/75/342873675.db2.gz WOLLXRVTQSSXOZ-UHFFFAOYSA-N 1 2 246.230 1.145 50 5 BDBALO O=[N+]([O-])c1ccc(C[NH+]2CCSCC2)o1 ZINC000000237598 344651236 /nfs/dbraw/zinc/65/12/36/344651236.db2.gz YFXDINKHFCBJGC-UHFFFAOYSA-N 1 2 228.273 1.737 50 5 BDBALO COCn1nc(C)c([N+](=O)[O-])c1/C=C/[NH+](C)C ZINC000075284286 356940048 /nfs/dbraw/zinc/94/00/48/356940048.db2.gz OTTDTVQTPWERMF-AATRIKPKSA-N 1 2 240.263 1.236 50 5 BDBALO Nc1cc(-n2cc[nH+]c2)c(F)cc1[N+](=O)[O-] ZINC000012505877 344556837 /nfs/dbraw/zinc/55/68/37/344556837.db2.gz JPUAGHMSXTVEGG-UHFFFAOYSA-N 1 2 222.179 1.502 50 5 BDBALO Nc1c(N)c2ccc[nH+]c2c2ncccc12 ZINC000066340191 383858032 /nfs/dbraw/zinc/85/80/32/383858032.db2.gz MNXMBMNXSPNINS-UHFFFAOYSA-N 1 2 210.240 1.947 50 5 BDBALO C[C@@H](O)C[N@H+](C)Cc1c(F)cccc1[N+](=O)[O-] ZINC000131301673 388847187 /nfs/dbraw/zinc/84/71/87/388847187.db2.gz BDGCMRRYFVAERK-MRVPVSSYSA-N 1 2 242.250 1.547 50 5 BDBALO C[C@@H](O)C[N@@H+](C)Cc1c(F)cccc1[N+](=O)[O-] ZINC000131301673 388847191 /nfs/dbraw/zinc/84/71/91/388847191.db2.gz BDGCMRRYFVAERK-MRVPVSSYSA-N 1 2 242.250 1.547 50 5 BDBALO