smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc2nc(/C=C\c3cc([O-])cc(F)c3)ccc2c1 ZINC000471476096 339345711 /nfs/dbraw/zinc/34/57/11/339345711.db2.gz MVDWPMSGUKQDAN-IWQZZHSRSA-N -1 3 310.284 4.158 20 5 DIBDHM Cc1ccc([C@@H](C)NCc2cccc([O-])c2Cl)cc1[N+](=O)[O-] ZINC000293623734 1044308176 /nfs/dbraw/zinc/30/81/76/1044308176.db2.gz QPGBSINNGTYBOR-LLVKDONJSA-N -1 3 320.776 4.113 20 5 DIBDHM Cc1c([N+](=O)[O-])ccc(F)c1[N-]C(=O)c1cc2occc2s1 ZINC000800147604 1044416504 /nfs/dbraw/zinc/41/65/04/1044416504.db2.gz RAXPKHUQMOXJMP-UHFFFAOYSA-N -1 3 320.301 4.102 20 5 DIBDHM O=[N+]([O-])c1cc([O-])cc(Nc2ccc3ccc(Cl)cc3n2)c1 ZINC001199801634 1048103156 /nfs/dbraw/zinc/10/31/56/1048103156.db2.gz FRNFHQSOXVMGSJ-UHFFFAOYSA-N -1 3 315.716 4.246 20 5 DIBDHM O=[N+]([O-])c1cc([O-])cc(Nc2ccc3nc(Cl)ccc3c2)c1 ZINC001201230037 1048221665 /nfs/dbraw/zinc/22/16/65/1048221665.db2.gz VKANYOLSDIBBJK-UHFFFAOYSA-N -1 3 315.716 4.246 20 5 DIBDHM O=[N+]([O-])c1cc([O-])cc(Nc2cc(F)cc(C(F)(F)F)c2)c1 ZINC001201222831 1048226254 /nfs/dbraw/zinc/22/62/54/1048226254.db2.gz SUBYQWLBZFMGFW-UHFFFAOYSA-N -1 3 316.210 4.202 20 5 DIBDHM Cc1ccc(Nc2ccc([O-])c(Br)c2)cc1[N+](=O)[O-] ZINC001213666870 1050712949 /nfs/dbraw/zinc/71/29/49/1050712949.db2.gz FMISMJWPCTWDDJ-UHFFFAOYSA-N -1 3 323.146 4.115 20 5 DIBDHM CCc1cc([N-]c2c(Cl)ccc([N+](=O)[O-])c2Cl)on1 ZINC001215582413 1051255887 /nfs/dbraw/zinc/25/58/87/1051255887.db2.gz UVRRYWWMRLXNGX-UHFFFAOYSA-N -1 3 302.117 4.196 20 5 DIBDHM O=[N+]([O-])c1ccc(Cl)c(Nc2ccc([O-])c(F)c2)c1Cl ZINC001215581024 1051256871 /nfs/dbraw/zinc/25/68/71/1051256871.db2.gz OUKIGSMVANYEIQ-UHFFFAOYSA-N -1 3 317.103 4.490 20 5 DIBDHM CC[C@@H](Oc1nc2ccc([N+](=O)[O-])cc2[n-]1)c1ccccc1F ZINC001227743275 1053012095 /nfs/dbraw/zinc/01/20/95/1053012095.db2.gz KJPLPFXSPQSYAG-OAHLLOKOSA-N -1 3 315.304 4.140 20 5 DIBDHM CC[C@@H](Oc1nc2cc([N+](=O)[O-])ccc2[n-]1)c1ccccc1F ZINC001227743275 1053012097 /nfs/dbraw/zinc/01/20/97/1053012097.db2.gz KJPLPFXSPQSYAG-OAHLLOKOSA-N -1 3 315.304 4.140 20 5 DIBDHM C[C@@H](Oc1nc2ccc([N+](=O)[O-])cc2[n-]1)c1cccc(Cl)c1 ZINC001227743574 1053012355 /nfs/dbraw/zinc/01/23/55/1053012355.db2.gz UPCUEHXKNNNLIU-SECBINFHSA-N -1 3 317.732 4.265 20 5 DIBDHM C[C@@H](Oc1nc2cc([N+](=O)[O-])ccc2[n-]1)c1cccc(Cl)c1 ZINC001227743574 1053012357 /nfs/dbraw/zinc/01/23/57/1053012357.db2.gz UPCUEHXKNNNLIU-SECBINFHSA-N -1 3 317.732 4.265 20 5 DIBDHM CC(C)[C@@H](Oc1nc2ccc([N+](=O)[O-])cc2[n-]1)c1ccccc1 ZINC001227747336 1053012420 /nfs/dbraw/zinc/01/24/20/1053012420.db2.gz ZSLZBTBJWDYXQX-MRXNPFEDSA-N -1 3 311.341 4.247 20 5 DIBDHM CC(C)[C@@H](Oc1nc2cc([N+](=O)[O-])ccc2[n-]1)c1ccccc1 ZINC001227747336 1053012423 /nfs/dbraw/zinc/01/24/23/1053012423.db2.gz ZSLZBTBJWDYXQX-MRXNPFEDSA-N -1 3 311.341 4.247 20 5 DIBDHM CCC[C@@H](Oc1nc2ccc([N+](=O)[O-])cc2[n-]1)c1ccccc1 ZINC001227743855 1053012461 /nfs/dbraw/zinc/01/24/61/1053012461.db2.gz ZJLJOXKADIYWCW-MRXNPFEDSA-N -1 3 311.341 4.391 20 5 DIBDHM CCC[C@@H](Oc1nc2cc([N+](=O)[O-])ccc2[n-]1)c1ccccc1 ZINC001227743855 1053012464 /nfs/dbraw/zinc/01/24/64/1053012464.db2.gz ZJLJOXKADIYWCW-MRXNPFEDSA-N -1 3 311.341 4.391 20 5 DIBDHM C[C@H](Oc1nc2ccc([N+](=O)[O-])cc2[n-]1)c1csc(Cl)c1 ZINC001227742524 1053012525 /nfs/dbraw/zinc/01/25/25/1053012525.db2.gz AOHVWBGJOWBTPA-ZETCQYMHSA-N -1 3 323.761 4.326 20 5 DIBDHM C[C@H](Oc1nc2cc([N+](=O)[O-])ccc2[n-]1)c1csc(Cl)c1 ZINC001227742524 1053012528 /nfs/dbraw/zinc/01/25/28/1053012528.db2.gz AOHVWBGJOWBTPA-ZETCQYMHSA-N -1 3 323.761 4.326 20 5 DIBDHM Cc1cccc2c1CC[C@H]2Oc1nc2cc([N+](=O)[O-])c(C)cc2[n-]1 ZINC001228672282 1053157765 /nfs/dbraw/zinc/15/77/65/1053157765.db2.gz SLQPFSMSVHRPLY-QGZVFWFLSA-N -1 3 323.352 4.154 20 5 DIBDHM Cc1cc2[n-]c(O[C@H](C)c3cccc(F)c3)nc2cc1[N+](=O)[O-] ZINC001228674144 1053158033 /nfs/dbraw/zinc/15/80/33/1053158033.db2.gz IKJRVYMMQUYWLJ-SNVBAGLBSA-N -1 3 315.304 4.059 20 5 DIBDHM C[C@H](Oc1c(F)c([O-])ccc1Cl)c1cccc([N+](=O)[O-])c1 ZINC001234262744 1054477363 /nfs/dbraw/zinc/47/73/63/1054477363.db2.gz GCTRKADFRRZAEM-QMMMGPOBSA-N -1 3 311.696 4.233 20 5 DIBDHM C[C@H](Oc1c([O-])cc(Cl)cc1F)c1cccc([N+](=O)[O-])c1 ZINC001234447210 1054523267 /nfs/dbraw/zinc/52/32/67/1054523267.db2.gz JOAHIODOPUHVBU-QMMMGPOBSA-N -1 3 311.696 4.233 20 5 DIBDHM CSc1c(F)cccc1[N-]C(=O)c1cccc(C)c1[N+](=O)[O-] ZINC001587157033 1055230757 /nfs/dbraw/zinc/23/07/57/1055230757.db2.gz OFUYQAXXCUOMHL-UHFFFAOYSA-N -1 3 320.345 4.017 20 5 DIBDHM O=C([N-]c1ccsc1Cl)c1c(Cl)cccc1[N+](=O)[O-] ZINC000186926669 333382082 /nfs/dbraw/zinc/38/20/82/333382082.db2.gz HOZLCMQCAWIICB-UHFFFAOYSA-N -1 3 317.153 4.215 20 5 DIBDHM Cc1cc(Cl)c([N-]C(=O)c2ccc([N+](=O)[O-])o2)cc1Cl ZINC000157708011 341643992 /nfs/dbraw/zinc/64/39/92/341643992.db2.gz MHNPUQVEEWOMIL-UHFFFAOYSA-N -1 3 315.112 4.055 20 5 DIBDHM Cc1c([N+](=O)[O-])ccc(F)c1[N-]C(=O)c1sccc1Cl ZINC000808807039 1041033184 /nfs/dbraw/zinc/03/31/84/1041033184.db2.gz AJVJXUPIQQJBGA-UHFFFAOYSA-N -1 3 314.725 4.010 20 5 DIBDHM C[C@H](O[N-]C(=O)CCC1CCCCC1)c1cccc([N+](=O)[O-])c1 ZINC000751523503 1045610211 /nfs/dbraw/zinc/61/02/11/1045610211.db2.gz WQTAUAVJDPUGBH-ZDUSSCGKSA-N -1 3 320.389 4.064 20 5 DIBDHM O=C(Nc1ncccc1[O-])c1c2ccccc2cc2ccccc21 ZINC001153489243 1047626189 /nfs/dbraw/zinc/62/61/89/1047626189.db2.gz KGEIXRUIUZQUHO-UHFFFAOYSA-N -1 3 314.344 4.346 20 5 DIBDHM CCCCCc1ccc(Nc2cc[n-]c(=O)c2[N+](=O)[O-])cc1 ZINC001184501144 1048052486 /nfs/dbraw/zinc/05/24/86/1048052486.db2.gz VPIADNJDNFGSPU-UHFFFAOYSA-N -1 3 301.346 4.172 20 5 DIBDHM O=[N+]([O-])c1cc([O-])cc(Nc2ccnc3cc(Cl)ccc32)c1 ZINC001199818964 1048098915 /nfs/dbraw/zinc/09/89/15/1048098915.db2.gz ITOCITOFGZPBSI-UHFFFAOYSA-N -1 3 315.716 4.246 20 5 DIBDHM CC(C)COc1ccc(Nc2cc([O-])cc([N+](=O)[O-])c2)cc1F ZINC001201229753 1048222004 /nfs/dbraw/zinc/22/20/04/1048222004.db2.gz QXIKPWATYVICNE-UHFFFAOYSA-N -1 3 320.320 4.218 20 5 DIBDHM O=[N+]([O-])c1cc([O-])cc(Nc2ccc3c(Cl)ccnc3c2)c1 ZINC001201229427 1048222059 /nfs/dbraw/zinc/22/20/59/1048222059.db2.gz NFKHSCNVEHCFTC-UHFFFAOYSA-N -1 3 315.716 4.246 20 5 DIBDHM CC(C)COc1c(F)cccc1Nc1cc([O-])cc([N+](=O)[O-])c1 ZINC001201230106 1048222443 /nfs/dbraw/zinc/22/24/43/1048222443.db2.gz YIHPBDHVEZIBDW-UHFFFAOYSA-N -1 3 320.320 4.218 20 5 DIBDHM CC1(C)CCc2cc(Nc3cc([O-])cc([N+](=O)[O-])c3)ccc2O1 ZINC001201231458 1048222525 /nfs/dbraw/zinc/22/25/25/1048222525.db2.gz IWWQXOYLNNXNKB-UHFFFAOYSA-N -1 3 314.341 4.148 20 5 DIBDHM O=[N+]([O-])c1cc([O-])cc(Nc2ccccc2-c2nccs2)c1 ZINC001201232649 1048222766 /nfs/dbraw/zinc/22/27/66/1048222766.db2.gz SYPZHJZRYDIBNF-UHFFFAOYSA-N -1 3 313.338 4.168 20 5 DIBDHM O=[N+]([O-])c1cc([O-])cc(Nc2cccc3c(Cl)ccnc23)c1 ZINC001201229429 1048222895 /nfs/dbraw/zinc/22/28/95/1048222895.db2.gz NFRCHSABUFYURP-UHFFFAOYSA-N -1 3 315.716 4.246 20 5 DIBDHM O=[N+]([O-])c1cc([O-])cc(Nc2ccccc2-c2ccccn2)c1 ZINC001201221617 1048223842 /nfs/dbraw/zinc/22/38/42/1048223842.db2.gz BPWBZEULIOECQI-UHFFFAOYSA-N -1 3 307.309 4.106 20 5 DIBDHM O=[N+]([O-])c1cc([O-])cc(Nc2ccc(-c3ccncc3)cc2)c1 ZINC001201221980 1048223964 /nfs/dbraw/zinc/22/39/64/1048223964.db2.gz HAMXRXACKWQQNL-UHFFFAOYSA-N -1 3 307.309 4.106 20 5 DIBDHM O=[N+]([O-])c1cc([O-])cc(Nc2cc(Cl)c(Cl)cc2F)c1 ZINC001201224731 1048225869 /nfs/dbraw/zinc/22/58/69/1048225869.db2.gz SFOJGSOCACXPJG-UHFFFAOYSA-N -1 3 317.103 4.490 20 5 DIBDHM O=[N+]([O-])c1cc([O-])cc(Nc2c(Cl)ccc3cccnc32)c1 ZINC001201224381 1048225944 /nfs/dbraw/zinc/22/59/44/1048225944.db2.gz MQFHIQWSAFNLRO-UHFFFAOYSA-N -1 3 315.716 4.246 20 5 DIBDHM O=[N+]([O-])c1cc([O-])cc(Nc2cccc(OC3CCCC3)c2)c1 ZINC001201222799 1048227419 /nfs/dbraw/zinc/22/74/19/1048227419.db2.gz RROOKJMYKLKRBP-UHFFFAOYSA-N -1 3 314.341 4.365 20 5 DIBDHM COc1ccc(Nc2cc([O-])cc([N+](=O)[O-])c2)cc1C(C)C ZINC001201224684 1048227445 /nfs/dbraw/zinc/22/74/45/1048227445.db2.gz PUYSZSOQQUISQX-UHFFFAOYSA-N -1 3 302.330 4.176 20 5 DIBDHM C[C@H](c1ccccc1)n1ccc([N-]c2ccsc2[N+](=O)[O-])n1 ZINC001162785765 1048358894 /nfs/dbraw/zinc/35/88/94/1048358894.db2.gz AOQFPGNATFGDCV-LLVKDONJSA-N -1 3 314.370 4.206 20 5 DIBDHM CC(C)(C)Sc1ccc(Nc2cc[n-]c(=O)c2[N+](=O)[O-])cc1 ZINC000853254331 1048894079 /nfs/dbraw/zinc/89/40/79/1048894079.db2.gz RMORPEKLEZIMEN-UHFFFAOYSA-N -1 3 319.386 4.330 20 5 DIBDHM Cc1ccc(Nc2cc([O-])ccc2Br)c([N+](=O)[O-])c1 ZINC001214171874 1050837219 /nfs/dbraw/zinc/83/72/19/1050837219.db2.gz MHRVJMKWKRFNBA-UHFFFAOYSA-N -1 3 323.146 4.115 20 5 DIBDHM Cc1csc(C(=O)[N-]c2cc([N+](=O)[O-])ccc2F)c1Cl ZINC000792525254 1051140395 /nfs/dbraw/zinc/14/03/95/1051140395.db2.gz SXKHKMARYWLFGV-UHFFFAOYSA-N -1 3 314.725 4.010 20 5 DIBDHM O=[N+]([O-])c1cccc([O-])c1OC1c2ccccc2-c2ccccc21 ZINC001226333474 1052887240 /nfs/dbraw/zinc/88/72/40/1052887240.db2.gz KKBQGMIYUBAQTE-UHFFFAOYSA-N -1 3 319.316 4.449 20 5 DIBDHM Cc1cc([O-])c(Cl)cc1O[C@H](C)c1ccccc1[N+](=O)[O-] ZINC001233592736 1054305328 /nfs/dbraw/zinc/30/53/28/1054305328.db2.gz OKGJCDOBUQVHDT-SNVBAGLBSA-N -1 3 307.733 4.402 20 5 DIBDHM C[C@@H](Oc1c(F)c([O-])ccc1Cl)c1ccccc1[N+](=O)[O-] ZINC001234263820 1054479113 /nfs/dbraw/zinc/47/91/13/1054479113.db2.gz HOQPDYYYWPJTKX-MRVPVSSYSA-N -1 3 311.696 4.233 20 5 DIBDHM C[C@@H](Oc1c([O-])cc(Cl)cc1F)c1ccccc1[N+](=O)[O-] ZINC001234447062 1054524414 /nfs/dbraw/zinc/52/44/14/1054524414.db2.gz IONPVWZUXUYRCS-MRVPVSSYSA-N -1 3 311.696 4.233 20 5 DIBDHM Cc1c(F)ccc([N+](=O)[O-])c1C(=O)[N-]c1cscc1Cl ZINC001536889541 1055192478 /nfs/dbraw/zinc/19/24/78/1055192478.db2.gz VXCSOUVBYDUTQS-UHFFFAOYSA-N -1 3 314.725 4.010 20 5 DIBDHM c1ccc2c(c1)cc(-c1cncc(-c3nnn[n-]3)c1)c1ccccc21 ZINC001241133479 1056915143 /nfs/dbraw/zinc/91/51/43/1056915143.db2.gz ZCEQRQNGIVALMX-UHFFFAOYSA-N -1 3 323.359 4.235 20 5 DIBDHM c1ccc2c(c1)cc(-c1cncc(-c3nn[n-]n3)c1)c1ccccc21 ZINC001241133479 1056915150 /nfs/dbraw/zinc/91/51/50/1056915150.db2.gz ZCEQRQNGIVALMX-UHFFFAOYSA-N -1 3 323.359 4.235 20 5 DIBDHM O=[N+]([O-])c1ccc([O-])cc1-c1nc2cc(Cl)cc(Cl)c2[nH]1 ZINC001250854101 1061093587 /nfs/dbraw/zinc/09/35/87/1061093587.db2.gz OGFQKWFLCDGPLZ-UHFFFAOYSA-N -1 3 324.123 4.151 20 5 DIBDHM CC(C)(C)[C@H]1CCC[C@H](Nc2cc[n-]c(=O)c2[N+](=O)[O-])CC1 ZINC001307095683 1065260120 /nfs/dbraw/zinc/26/01/20/1065260120.db2.gz HOAFVNCGQYJWEF-RYUDHWBXSA-N -1 3 307.394 4.102 20 5 DIBDHM Cc1c([N-]c2ncc(Cl)cc2[N+](=O)[O-])cnn1C1CCCC1 ZINC000302876134 336372816 /nfs/dbraw/zinc/37/28/16/336372816.db2.gz FYXWMSDCZQLMRM-UHFFFAOYSA-N -1 3 321.768 4.007 20 5 DIBDHM O=c1[n-]ccc(Nc2ccc(Nc3ccccc3)cc2)c1[N+](=O)[O-] ZINC001184616825 1048066689 /nfs/dbraw/zinc/06/66/89/1048066689.db2.gz ADNZYYDDZOCEDT-UHFFFAOYSA-N -1 3 322.324 4.183 20 5 DIBDHM Cc1nc2c(F)cccc2cc1Nc1cc([O-])cc([N+](=O)[O-])c1 ZINC001199818965 1048099565 /nfs/dbraw/zinc/09/95/65/1048099565.db2.gz ITQQDSUCNPAZBR-UHFFFAOYSA-N -1 3 313.288 4.040 20 5 DIBDHM O=[N+]([O-])c1cc([O-])cc(Nc2cnc3cc(Cl)ccc3c2)c1 ZINC001199819570 1048100195 /nfs/dbraw/zinc/10/01/95/1048100195.db2.gz YSNMRZLSGDPDIK-UHFFFAOYSA-N -1 3 315.716 4.246 20 5 DIBDHM O=[N+]([O-])c1cc([O-])cc(Nc2cc(C(F)(F)F)ccc2F)c1 ZINC001199828712 1048104800 /nfs/dbraw/zinc/10/48/00/1048104800.db2.gz QEENKKIXPFGKAD-UHFFFAOYSA-N -1 3 316.210 4.202 20 5 DIBDHM O=c1[n-]ccc(Oc2ccc3oc4ccccc4c3c2)c1[N+](=O)[O-] ZINC001161984605 1048208436 /nfs/dbraw/zinc/20/84/36/1048208436.db2.gz HFUQJPMESZIBPK-UHFFFAOYSA-N -1 3 322.276 4.387 20 5 DIBDHM O=[N+]([O-])c1cc([O-])cc(Nc2ccc3ncc(Cl)cc3c2)c1 ZINC001201229199 1048220309 /nfs/dbraw/zinc/22/03/09/1048220309.db2.gz HGEZMURNJDBKCJ-UHFFFAOYSA-N -1 3 315.716 4.246 20 5 DIBDHM Cc1cccc(C(F)(F)F)c1Nc1cc([O-])cc([N+](=O)[O-])c1 ZINC001201222461 1048223411 /nfs/dbraw/zinc/22/34/11/1048223411.db2.gz PFJLRXTYYIMBOF-UHFFFAOYSA-N -1 3 312.247 4.371 20 5 DIBDHM CCCc1nc2ccc(Nc3cc([O-])cc([N+](=O)[O-])c3)cc2o1 ZINC001201221907 1048223728 /nfs/dbraw/zinc/22/37/28/1048223728.db2.gz JWVWJJFRKKFQFB-UHFFFAOYSA-N -1 3 313.313 4.138 20 5 DIBDHM Cc1cccc(Br)c1Nc1cc([O-])cc([N+](=O)[O-])c1 ZINC001201222266 1048224089 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O=[N+]([O-])c1cc([O-])cc(Nc2ccc(-c3ccccn3)cc2)c1 ZINC001201223247 1048226905 /nfs/dbraw/zinc/22/69/05/1048226905.db2.gz UXGBVQAEMXNFGK-UHFFFAOYSA-N -1 3 307.309 4.106 20 5 DIBDHM Cc1ccc(C(F)(F)F)c(Nc2cc([O-])cc([N+](=O)[O-])c2)c1 ZINC001201224663 1048227178 /nfs/dbraw/zinc/22/71/78/1048227178.db2.gz PGZXYRIIINMOJH-UHFFFAOYSA-N -1 3 312.247 4.371 20 5 DIBDHM O=[N+]([O-])c1cc(Nc2ccnc(-c3ccccc3)c2)ccc1[O-] ZINC001210393424 1050232035 /nfs/dbraw/zinc/23/20/35/1050232035.db2.gz UGQAJTDCUIVLGQ-UHFFFAOYSA-N -1 3 307.309 4.106 20 5 DIBDHM Cc1ccc([N+](=O)[O-])cc1Nc1cccc([O-])c1Br ZINC001211291421 1050539314 /nfs/dbraw/zinc/53/93/14/1050539314.db2.gz ZAABVPXTMCQDNQ-UHFFFAOYSA-N -1 3 323.146 4.115 20 5 DIBDHM Cc1ccc([N+](=O)[O-])cc1Nc1ccc(Br)cc1[O-] ZINC001211288241 1050539485 /nfs/dbraw/zinc/53/94/85/1050539485.db2.gz LVQXDKQESCOLOE-UHFFFAOYSA-N -1 3 323.146 4.115 20 5 DIBDHM CC(C)(C)c1csc([N-]c2c(F)ccc([N+](=O)[O-])c2F)n1 ZINC001215285686 1051150274 /nfs/dbraw/zinc/15/02/74/1051150274.db2.gz 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C[C@H](Oc1c([O-])cc(Cl)cc1F)c1ccccc1[N+](=O)[O-] ZINC001234447065 1054524682 /nfs/dbraw/zinc/52/46/82/1054524682.db2.gz IONPVWZUXUYRCS-QMMMGPOBSA-N -1 3 311.696 4.233 20 5 DIBDHM O=[N+]([O-])c1ccc([N-]c2nc(Cl)cnc2Cl)c(Cl)c1 ZINC001248599128 1059909064 /nfs/dbraw/zinc/90/90/64/1059909064.db2.gz XUXBAKHPOBHTTF-UHFFFAOYSA-N -1 3 319.535 4.089 20 5 DIBDHM O=C([N-]c1ccsc1Cl)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000187900665 334353323 /nfs/dbraw/zinc/35/33/23/334353323.db2.gz XFZQBQSKIPYDBD-UHFFFAOYSA-N -1 3 317.153 4.215 20 5 DIBDHM CCC(CC)c1cc(C(=O)[N-]c2cc([N+](=O)[O-])ccc2C)on1 ZINC000131107413 341060870 /nfs/dbraw/zinc/06/08/70/341060870.db2.gz ORIDRAQPLKKCDM-UHFFFAOYSA-N -1 3 317.345 4.047 20 5 DIBDHM Cc1ccc(-c2cc(Nc3cc([O-])cc([N+](=O)[O-])c3)on2)cc1 ZINC001199802080 1048103651 /nfs/dbraw/zinc/10/36/51/1048103651.db2.gz KVAQZPWGVBNUAU-UHFFFAOYSA-N -1 3 311.297 4.007 20 5 DIBDHM O=[N+]([O-])c1cc([O-])cc(Nc2ccnc(-c3ccccc3)c2)c1 ZINC001199814431 1048105121 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O=[N+]([O-])c1cc([O-])cc(Nc2ccccc2N2CCCCC2)c1 ZINC001201222751 1048225299 /nfs/dbraw/zinc/22/52/99/1048225299.db2.gz QLDLYMZUXTZRSV-UHFFFAOYSA-N -1 3 313.357 4.034 20 5 DIBDHM Cc1ccc(Nc2cccc([O-])c2Br)cc1[N+](=O)[O-] ZINC001213672458 1050715350 /nfs/dbraw/zinc/71/53/50/1050715350.db2.gz FVUWIFUIRLYDQP-UHFFFAOYSA-N -1 3 323.146 4.115 20 5 DIBDHM O=C(Oc1cc(Cl)ccc1[N+](=O)[O-])c1cc2ccsc2[n-]1 ZINC000921136239 1052962494 /nfs/dbraw/zinc/96/24/94/1052962494.db2.gz FIWJYXVEPXNJDG-UHFFFAOYSA-N -1 3 322.729 4.010 20 5 DIBDHM CC[C@H](Oc1nc2ccc([N+](=O)[O-])cc2[n-]1)c1ccccc1F ZINC001227743274 1053012325 /nfs/dbraw/zinc/01/23/25/1053012325.db2.gz KJPLPFXSPQSYAG-HNNXBMFYSA-N -1 3 315.304 4.140 20 5 DIBDHM CC[C@H](Oc1nc2cc([N+](=O)[O-])ccc2[n-]1)c1ccccc1F ZINC001227743274 1053012328 /nfs/dbraw/zinc/01/23/28/1053012328.db2.gz KJPLPFXSPQSYAG-HNNXBMFYSA-N -1 3 315.304 4.140 20 5 DIBDHM Cc1cc2[n-]c(O[C@H](C)c3ccc(F)cc3)nc2cc1[N+](=O)[O-] ZINC001228675064 1053157717 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DIBDHM COc1ccc(/C=C/c2ccc3cccc([O-])c3n2)cc1[N+](=O)[O-] ZINC000518555995 332079560 /nfs/dbraw/zinc/07/95/60/332079560.db2.gz VGBGTVWZEQPLAL-VMPITWQZSA-N -1 3 322.320 4.028 20 5 DIBDHM O=[N+]([O-])c1ccc2nc(/C=C\c3ccc([O-])c(F)c3)ccc2c1 ZINC000436851069 338289863 /nfs/dbraw/zinc/28/98/63/338289863.db2.gz BSNMIEXXWOOCFW-RJRFIUFISA-N -1 3 310.284 4.158 20 5 DIBDHM O=[N+]([O-])c1ccc2sc(/C=C\c3cc([O-])cc(F)c3)nc2c1 ZINC000471445640 339345027 /nfs/dbraw/zinc/34/50/27/339345027.db2.gz XPXUAULLMSZXGJ-RJRFIUFISA-N -1 3 316.313 4.220 20 5 DIBDHM Cc1csc(C(=O)[N-]c2ccc([N+](=O)[O-])cc2F)c1Cl ZINC000485607931 339707120 /nfs/dbraw/zinc/70/71/20/339707120.db2.gz MFSUMYPJWYOEGA-UHFFFAOYSA-N -1 3 314.725 4.010 20 5 DIBDHM CSc1ccccc1[N-]C(=O)c1cc(F)cc(C)c1[N+](=O)[O-] ZINC000175727188 1035679143 /nfs/dbraw/zinc/67/91/43/1035679143.db2.gz XTWCCPQTHLDMEG-UHFFFAOYSA-N -1 3 320.345 4.017 20 5 DIBDHM CCC(C)(C)c1ccc(Oc2cc[n-]c(=O)c2[N+](=O)[O-])cc1 ZINC000596055372 1039798881 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O=[N+]([O-])c1cc([O-])cc(Nc2cc(Cl)c3ncccc3c2)c1 ZINC001201229764 1048221160 /nfs/dbraw/zinc/22/11/60/1048221160.db2.gz RMMMFHUGSQFBQW-UHFFFAOYSA-N -1 3 315.716 4.246 20 5 DIBDHM Cc1ccc(Br)cc1Nc1cc([O-])cc([N+](=O)[O-])c1 ZINC001201221542 1048224132 /nfs/dbraw/zinc/22/41/32/1048224132.db2.gz AKSJAHPXYKQCQT-UHFFFAOYSA-N -1 3 323.146 4.115 20 5 DIBDHM O=[N+]([O-])c1cc([O-])cc(Nc2ccc(F)c(C(F)(F)F)c2)c1 ZINC001201222403 1048224835 /nfs/dbraw/zinc/22/48/35/1048224835.db2.gz NNBOYGJOOXYVAD-UHFFFAOYSA-N -1 3 316.210 4.202 20 5 DIBDHM O=[N+]([O-])c1cc([O-])cc(Nc2cccc(-c3ccncc3)c2)c1 ZINC001201222821 1048226933 /nfs/dbraw/zinc/22/69/33/1048226933.db2.gz PPVBNGHZOVMQPK-UHFFFAOYSA-N -1 3 307.309 4.106 20 5 DIBDHM O=[N+]([O-])c1cc([O-])cc(Nc2ccc(Cc3ccncc3)cc2)c1 ZINC001201223221 1048227284 /nfs/dbraw/zinc/22/72/84/1048227284.db2.gz YBLCCPPLDFLDCQ-UHFFFAOYSA-N -1 3 321.336 4.030 20 5 DIBDHM CCCCCOc1ccc(Oc2cc[n-]c(=O)c2[N+](=O)[O-])cc1 ZINC000596055774 1050682650 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4.233 20 5 DIBDHM CSc1cc(C)ccc1[N-]C(=O)c1cc(F)ccc1[N+](=O)[O-] ZINC001451625229 1054683147 /nfs/dbraw/zinc/68/31/47/1054683147.db2.gz ZIMCEAQUNJEOLR-UHFFFAOYSA-N -1 3 320.345 4.017 20 5 DIBDHM O=C([N-]c1cscc1Cl)c1cc(Cl)ccc1[N+](=O)[O-] ZINC001536880093 1055190647 /nfs/dbraw/zinc/19/06/47/1055190647.db2.gz MUXBNCIQBLXHLI-UHFFFAOYSA-N -1 3 317.153 4.215 20 5 DIBDHM Cc1cc(F)cc(C(=O)[N-]c2cscc2Cl)c1[N+](=O)[O-] ZINC001596887880 1055755764 /nfs/dbraw/zinc/75/57/64/1055755764.db2.gz CFJMUBZGVKNJNV-UHFFFAOYSA-N -1 3 314.725 4.010 20 5 DIBDHM CCCC[C@@H](CC)CCCN(C)c1cc[n-]c(=O)c1[N+](=O)[O-] ZINC001458495707 1061800836 /nfs/dbraw/zinc/80/08/36/1061800836.db2.gz GJZLTXMXAZRQLJ-CYBMUJFWSA-N -1 3 309.410 4.128 20 5 DIBDHM O=c1[n-]ccc(Sc2ccc3c4c(cccc42)CC3)c1[N+](=O)[O-] ZINC001458542806 1061829309 /nfs/dbraw/zinc/82/93/09/1061829309.db2.gz HSYOMPZDABQJED-UHFFFAOYSA-N -1 3 324.361 4.098 20 5 DIBDHM O=c1[n-]ccc(Oc2ccc(Cl)c3ccccc23)c1[N+](=O)[O-] ZINC001472639960 1063114990 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O=c1[n-]ccc(Oc2ccc(C3CC3)cc2Cl)c1[N+](=O)[O-] ZINC001186550397 1048321029 /nfs/dbraw/zinc/32/10/29/1048321029.db2.gz KSKTVJYAQAJCGH-UHFFFAOYSA-N -1 3 306.705 4.019 20 5 DIBDHM COc1ccc([N+](=O)[O-])cc1Nc1ccc(C)c([O-])c1Cl ZINC001210445625 1050248859 /nfs/dbraw/zinc/24/88/59/1050248859.db2.gz FINQPPOHWOEKKT-UHFFFAOYSA-N -1 3 308.721 4.014 20 5 DIBDHM CC(C)[C@H](Oc1nc2ccc([N+](=O)[O-])cc2[n-]1)c1ccccc1 ZINC001227747332 1053012492 /nfs/dbraw/zinc/01/24/92/1053012492.db2.gz ZSLZBTBJWDYXQX-INIZCTEOSA-N -1 3 311.341 4.247 20 5 DIBDHM CC(C)[C@H](Oc1nc2cc([N+](=O)[O-])ccc2[n-]1)c1ccccc1 ZINC001227747332 1053012496 /nfs/dbraw/zinc/01/24/96/1053012496.db2.gz ZSLZBTBJWDYXQX-INIZCTEOSA-N -1 3 311.341 4.247 20 5 DIBDHM Cc1ccccc1[C@@H](C)Oc1nc2cc([N+](=O)[O-])c(C)cc2[n-]1 ZINC001228675735 1053157435 /nfs/dbraw/zinc/15/74/35/1053157435.db2.gz SQICVFKDKXYXAL-GFCCVEGCSA-N -1 3 311.341 4.228 20 5 DIBDHM C[C@@H](Oc1nc2cc(Cl)c([N+](=O)[O-])cc2[n-]1)c1cccs1 ZINC001233500702 1054282117 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Cc1cc(-c2nc3cc4ccccc4cc3c(=O)[n-]2)ccc1F ZINC000510240587 340293710 /nfs/dbraw/zinc/29/37/10/340293710.db2.gz UCWGVYRPACFUHB-UHFFFAOYSA-N -1 3 304.324 4.191 20 5 DIBDHM CSc1ccccc1[N-]C(=O)c1cc(Cl)cc([N+](=O)[O-])c1 ZINC000127914587 340857850 /nfs/dbraw/zinc/85/78/50/340857850.db2.gz CYPDWQOWYZHNFJ-UHFFFAOYSA-N -1 3 322.773 4.222 20 5 DIBDHM Cc1ccc([C@@H](C)N[C@H](C)c2cccc([O-])c2F)cc1[N+](=O)[O-] ZINC000872048583 1043435323 /nfs/dbraw/zinc/43/53/23/1043435323.db2.gz JYMQKKADTDADOU-VXGBXAGGSA-N -1 3 318.348 4.160 20 5 DIBDHM C[C@H](OC(=O)c1cc2ccsc2[n-]1)c1ccccc1[N+](=O)[O-] ZINC000749056163 1046424940 /nfs/dbraw/zinc/42/49/40/1046424940.db2.gz MVWNZPSOBXXXOO-VIFPVBQESA-N -1 3 316.338 4.056 20 5 DIBDHM O=[N+]([O-])c1cc([O-])cc(Nc2cc(C3CCCCC3)no2)c1 ZINC001199801349 1048103904 /nfs/dbraw/zinc/10/39/04/1048103904.db2.gz DAQQDDKTDXGNMS-UHFFFAOYSA-N -1 3 303.318 4.080 20 5 DIBDHM O=[N+]([O-])c1cc([O-])cc(Nc2ccc(Cl)c3cccnc23)c1 ZINC001201229102 1048220414 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Cc1cc(C(C)(C)C)c(C)cc1Oc1cc[n-]c(=O)c1[N+](=O)[O-] ZINC001163947546 1048554615 /nfs/dbraw/zinc/55/46/15/1048554615.db2.gz VHOSMFBCEOVPBH-UHFFFAOYSA-N -1 3 316.357 4.402 20 5 DIBDHM O=S(=O)(CC1CC1)[N-]c1c2ccccc2cc2ccccc21 ZINC001188977815 1048583303 /nfs/dbraw/zinc/58/33/03/1048583303.db2.gz UATLSWWYYMSRTF-UHFFFAOYSA-N -1 3 311.406 4.145 20 5 DIBDHM Cc1ccc([N+](=O)[O-])cc1Nc1ccc([O-])c(Br)c1 ZINC001211289521 1050539418 /nfs/dbraw/zinc/53/94/18/1050539418.db2.gz PXTJSVNVOJQPBK-UHFFFAOYSA-N -1 3 323.146 4.115 20 5 DIBDHM [O-]c1cccnc1CNc1nc2ccccc2c2ccccc21 ZINC001169737952 1051690906 /nfs/dbraw/zinc/69/09/06/1051690906.db2.gz ZFPWODTWBROEJH-UHFFFAOYSA-N -1 3 301.349 4.101 20 5 DIBDHM C[C@H](OC(=O)c1cc2ccsc2[n-]1)c1cccc([N+](=O)[O-])c1 ZINC000914890377 1052284984 /nfs/dbraw/zinc/28/49/84/1052284984.db2.gz DTXBGOHXQMAGDG-VIFPVBQESA-N -1 3 316.338 4.056 20 5 DIBDHM Cc1cccc2c1CC[C@@H]2Oc1nc2cc([N+](=O)[O-])c(C)cc2[n-]1 ZINC001228672281 1053157900 /nfs/dbraw/zinc/15/79/00/1053157900.db2.gz SLQPFSMSVHRPLY-KRWDZBQOSA-N -1 3 323.352 4.154 20 5 DIBDHM Cc1[n-]c(=O)cc(O[C@@H](C)c2cccc3ccccc32)c1[N+](=O)[O-] ZINC001228687675 1053159556 /nfs/dbraw/zinc/15/95/56/1053159556.db2.gz ZKSFJLLZFIJFTL-LBPRGKRZSA-N -1 3 324.336 4.297 20 5 DIBDHM Cc1ccc(Cl)cc1[C@H](C)Oc1cc(=O)[n-]c(C)c1[N+](=O)[O-] ZINC001228687612 1053159849 /nfs/dbraw/zinc/15/98/49/1053159849.db2.gz ZBCNJADDMHXCBI-JTQLQIEISA-N -1 3 322.748 4.106 20 5 DIBDHM O=[N+]([O-])c1c(Sc2cccc([O-])c2)cccc1C(F)(F)F ZINC001559160748 1059046533 /nfs/dbraw/zinc/04/65/33/1059046533.db2.gz BTJCVDBHTCCLIM-UHFFFAOYSA-N -1 3 315.272 4.470 20 5 DIBDHM O=C([N-]c1ccsc1Cl)c1ccc([N+](=O)[O-])cc1Cl ZINC000186959371 333382462 /nfs/dbraw/zinc/38/24/62/333382462.db2.gz MXYXNJHUSMQTQU-UHFFFAOYSA-N -1 3 317.153 4.215 20 5 DIBDHM Cc1ccc([C@@H](C)N[C@@H](C)c2cccc([O-])c2F)cc1[N+](=O)[O-] ZINC000872048580 1043434989 /nfs/dbraw/zinc/43/49/89/1043434989.db2.gz JYMQKKADTDADOU-NEPJUHHUSA-N -1 3 318.348 4.160 20 5 DIBDHM Cc1c([N+](=O)[O-])ccc(F)c1[N-]C(=O)c1cc(Cl)cs1 ZINC000800147542 1044416383 /nfs/dbraw/zinc/41/63/83/1044416383.db2.gz UQKWFRATIUYNMR-UHFFFAOYSA-N -1 3 314.725 4.010 20 5 DIBDHM O=[N+]([O-])c1cc([O-])cc(Nc2cnc3ccc(Cl)cc3c2)c1 ZINC001199819237 1048098939 /nfs/dbraw/zinc/09/89/39/1048098939.db2.gz MLBIMEQVTFEMNS-UHFFFAOYSA-N -1 3 315.716 4.246 20 5 DIBDHM O=[N+]([O-])c1cc([O-])cc(Nc2ccc(Oc3ccccc3)nc2)c1 ZINC001199814298 1048105223 /nfs/dbraw/zinc/10/52/23/1048105223.db2.gz GIJLUKCXFXMRSH-UHFFFAOYSA-N -1 3 323.308 4.231 20 5 DIBDHM O=[N+]([O-])c1cc([O-])cc(Nc2c(F)cccc2C(F)(F)F)c1 ZINC001199828413 1048108896 /nfs/dbraw/zinc/10/88/96/1048108896.db2.gz GUCKAADRKDSGSU-UHFFFAOYSA-N -1 3 316.210 4.202 20 5 DIBDHM O=[N+]([O-])c1cc([O-])cc(Nc2cccc3ncc(Cl)cc32)c1 ZINC001201229244 1048221758 /nfs/dbraw/zinc/22/17/58/1048221758.db2.gz IXUSHRCRQYAXPG-UHFFFAOYSA-N -1 3 315.716 4.246 20 5 DIBDHM O=[N+]([O-])c1cc([O-])cc(Nc2cc(Cl)cc3cnccc32)c1 ZINC001201229230 1048222270 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O=[N+]([O-])c1cc([O-])cc(Nc2cccc(-c3ccccn3)c2)c1 ZINC001201223436 1048225724 /nfs/dbraw/zinc/22/57/24/1048225724.db2.gz YOJUUACBCIODHK-UHFFFAOYSA-N -1 3 307.309 4.106 20 5 DIBDHM O=[N+]([O-])c1cc([O-])cc(Nc2cccc(F)c2C(F)(F)F)c1 ZINC001201222935 1048226605 /nfs/dbraw/zinc/22/66/05/1048226605.db2.gz SYHYYMQPLROETD-UHFFFAOYSA-N -1 3 316.210 4.202 20 5 DIBDHM O=[N+]([O-])c1ccc(Cl)c(Nc2c([O-])cccc2F)c1Cl ZINC001215580511 1051255615 /nfs/dbraw/zinc/25/56/15/1051255615.db2.gz IVQRPIVFZRIXNR-UHFFFAOYSA-N -1 3 317.103 4.490 20 5 DIBDHM C[C@@H](OC(=O)c1cc2ccsc2[n-]1)c1cccc([N+](=O)[O-])c1 ZINC000914890376 1052285662 /nfs/dbraw/zinc/28/56/62/1052285662.db2.gz DTXBGOHXQMAGDG-SECBINFHSA-N -1 3 316.338 4.056 20 5 DIBDHM Cc1cc2[n-]c(O[C@@H](C)c3cccc(F)c3)nc2cc1[N+](=O)[O-] ZINC001228674142 1053158015 /nfs/dbraw/zinc/15/80/15/1053158015.db2.gz IKJRVYMMQUYWLJ-JTQLQIEISA-N -1 3 315.304 4.059 20 5 DIBDHM C[C@H](Oc1nc2cc(Cl)c([N+](=O)[O-])cc2[n-]1)c1ccccc1 ZINC001233499686 1054283131 /nfs/dbraw/zinc/28/31/31/1054283131.db2.gz PNRTUEAACKIYJM-VIFPVBQESA-N -1 3 317.732 4.265 20 5 DIBDHM c1ccc2cc3cc(-c4cncc(-c5nnn[n-]5)c4)ccc3cc2c1 ZINC001240683891 1056639688 /nfs/dbraw/zinc/63/96/88/1056639688.db2.gz WGNPQIZCCBIGPC-UHFFFAOYSA-N -1 3 323.359 4.235 20 5 DIBDHM c1ccc2cc3cc(-c4cncc(-c5nn[n-]n5)c4)ccc3cc2c1 ZINC001240683891 1056639691 /nfs/dbraw/zinc/63/96/91/1056639691.db2.gz WGNPQIZCCBIGPC-UHFFFAOYSA-N -1 3 323.359 4.235 20 5 DIBDHM CC(C)CCc1ccc(Nc2cc[n-]c(=O)c2[N+](=O)[O-])cc1 ZINC001306947076 1065215896 /nfs/dbraw/zinc/21/58/96/1065215896.db2.gz QCBHMUYMZKRCKJ-UHFFFAOYSA-N -1 3 301.346 4.028 20 5 DIBDHM