smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC(C)(C)c1nnc([N-]C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)s1 ZINC000002777397 204056972 /nfs/dbraw/zinc/05/69/72/204056972.db2.gz ZKYAYPWIKGKQJG-UHFFFAOYSA-N -1 3 354.819 4.040 50 5 FIBAHM CC(C)(C)c1ccc(C(=O)NC(=S)[N-]c2ccccc2[N+](=O)[O-])cc1 ZINC000004706787 204156725 /nfs/dbraw/zinc/15/67/25/204156725.db2.gz QXSFVXQDEAAPOX-UHFFFAOYSA-N -1 3 357.435 4.019 50 5 FIBAHM CCOc1ccc([N-]C(=O)c2c(C)onc2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000005094227 204192128 /nfs/dbraw/zinc/19/21/28/204192128.db2.gz HYVIDKLHIPZLTO-UHFFFAOYSA-N -1 3 367.361 4.209 50 5 FIBAHM COc1ccc([N+](=O)[O-])cc1[N-]C(=O)c1csc(-c2cccs2)n1 ZINC000013002190 204517844 /nfs/dbraw/zinc/51/78/44/204517844.db2.gz SESXDKWBWWORFK-UHFFFAOYSA-N -1 3 361.404 4.041 50 5 FIBAHM [O-]c1ccc2c(c1)oc1c2nc2n[nH]cc2c1-c1ccc2c(c1)OCCO2 ZINC000217758207 571173409 /nfs/dbraw/zinc/17/34/09/571173409.db2.gz FSETVWUSPBXXMZ-UHFFFAOYSA-N -1 3 359.341 4.001 50 5 biogenic FIBAHM [O-]c1ccc2c(c1)oc1c2nc2n[nH]cc2c1C1=Cc2ccccc2OC1 ZINC000217904353 571173419 /nfs/dbraw/zinc/17/34/19/571173419.db2.gz GUQPGZKJKCVWRU-UHFFFAOYSA-N -1 3 355.353 4.496 50 5 biogenic FIBAHM Cc1ccc(/C=C/C(=O)NC(=S)[N-]c2c(C)cc(C)cc2[N+](=O)[O-])cc1 ZINC000004600851 204150913 /nfs/dbraw/zinc/15/09/13/204150913.db2.gz XELXDHWPPRQJDF-CMDGGOBGSA-N -1 3 369.446 4.046 50 5 FIBAHM CCOc1ccc([N-]C(=O)c2oc3ccc(F)cc3c2C)c([N+](=O)[O-])c1 ZINC000005028181 204186343 /nfs/dbraw/zinc/18/63/43/204186343.db2.gz DLAAFHHBUFKKFJ-UHFFFAOYSA-N -1 3 358.325 4.440 50 5 FIBAHM O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 ZINC000104228700 206000283 /nfs/dbraw/zinc/00/02/83/206000283.db2.gz DNBALKJUQVCBSD-UHFFFAOYSA-N -1 3 373.108 4.462 50 5 FIBAHM O=C([N-]c1ccc2oc(-c3ccc(F)cc3)nc2c1)c1ccc([N+](=O)[O-])o1 ZINC000000830418 568329756 /nfs/dbraw/zinc/32/97/56/568329756.db2.gz PDXWWPWCMPAWNV-UHFFFAOYSA-N -1 3 367.292 4.387 50 5 FIBAHM O=C(Nc1ccccc1[O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000000853029 571093596 /nfs/dbraw/zinc/09/35/96/571093596.db2.gz JXBFHFIABOCTCG-UHFFFAOYSA-N -1 3 350.330 4.345 50 5 FIBAHM C[C@@H](Cc1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccccc1 ZINC000009095378 204354403 /nfs/dbraw/zinc/35/44/03/204354403.db2.gz FRROLFMDMXWEEW-LBPRGKRZSA-N -1 3 368.418 4.045 50 5 FIBAHM CC[C@H](C)c1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2F)cc1 ZINC000017073010 571274817 /nfs/dbraw/zinc/27/48/17/571274817.db2.gz NIAIGAMQYZROHF-NSHDSACASA-N -1 3 352.387 4.048 50 5 FIBAHM CCS(=O)(=O)c1cc([N+](=O)[O-])c([N-]c2ccc3ccccc3c2)s1 ZINC000003877646 204113007 /nfs/dbraw/zinc/11/30/07/204113007.db2.gz ZOUQKKJGVMFXAA-UHFFFAOYSA-N -1 3 362.432 4.347 50 5 FIBAHM Nc1nc([N-]c2ccccc2F)nc(Nc2ccc(Cl)cc2)c1[N+](=O)[O-] ZINC000005031319 204186186 /nfs/dbraw/zinc/18/61/86/204186186.db2.gz KPKYWLKJBILQAX-UHFFFAOYSA-N -1 3 374.763 4.247 50 5 FIBAHM C[C@H](Cc1nnc([N-]C(=O)c2cccc([N+](=O)[O-])c2)s1)c1ccccc1 ZINC000009095381 204354794 /nfs/dbraw/zinc/35/47/94/204354794.db2.gz ZHCUWPJFKRGWGA-GFCCVEGCSA-N -1 3 368.418 4.045 50 5 FIBAHM O=c1[nH]c2ccccc2cc1-c1c2c[nH]nc2nc2c3ccc([O-])cc3oc21 ZINC000096221187 203927146 /nfs/dbraw/zinc/92/71/46/203927146.db2.gz DPEGAGIZQSQELE-UHFFFAOYSA-N -1 3 368.352 4.071 50 5 biogenic FIBAHM CC(C)Oc1ccc(-c2cc(C(=O)[N-]c3ccccc3[N+](=O)[O-])no2)cc1 ZINC000061997148 205290744 /nfs/dbraw/zinc/29/07/44/205290744.db2.gz SJEJETVPKBKKCH-UHFFFAOYSA-N -1 3 367.361 4.289 50 5 FIBAHM O=C([N-]c1nnc(-c2ccccc2)s1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000000979414 206143431 /nfs/dbraw/zinc/14/34/31/206143431.db2.gz FFMVVBOWSJFQHE-UHFFFAOYSA-N -1 3 360.782 4.019 50 5 FIBAHM Cc1ccc(-c2nnc([N-]C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)s2)cc1 ZINC000005546421 204214425 /nfs/dbraw/zinc/21/44/25/204214425.db2.gz UFMUCIVLRDHQEN-UHFFFAOYSA-N -1 3 374.809 4.327 50 5 FIBAHM O=C([N-]c1nc(-c2ccccn2)cs1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000003451522 206162848 /nfs/dbraw/zinc/16/28/48/206162848.db2.gz XRZJXNXQFMTRMD-UHFFFAOYSA-N -1 3 360.782 4.019 50 5 FIBAHM O=C([N-]c1nnc(-c2ccccc2)s1)c1ccc([N+](=O)[O-])c(Cl)c1 ZINC000000806010 568269626 /nfs/dbraw/zinc/26/96/26/568269626.db2.gz DTQHQPYQOCFHCK-UHFFFAOYSA-N -1 3 360.782 4.019 50 5 FIBAHM CCCCCc1nnc([N-]C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)s1 ZINC000003079507 204078691 /nfs/dbraw/zinc/07/86/91/204078691.db2.gz PFFJISYOASMCPK-UHFFFAOYSA-N -1 3 354.819 4.085 50 5 FIBAHM O=C(COc1cc(=O)c2c([O-])c3ccccc3oc-2c1)c1ccc(F)cc1 ZINC000004806043 204164208 /nfs/dbraw/zinc/16/42/08/204164208.db2.gz DBIIOYLXJVYBJN-UHFFFAOYSA-N -1 3 364.328 4.053 50 5 FIBAHM O=C(COc1cc([O-])c2c(=O)c3ccccc3oc2c1)c1ccc(F)cc1 ZINC000004806043 204164213 /nfs/dbraw/zinc/16/42/13/204164213.db2.gz DBIIOYLXJVYBJN-UHFFFAOYSA-N -1 3 364.328 4.053 50 5 FIBAHM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cccc(Cl)c1Cl ZINC000004844693 204169198 /nfs/dbraw/zinc/16/91/98/204169198.db2.gz NCTBLBODUKNGAM-UHFFFAOYSA-N -1 3 361.206 4.011 50 5 FIBAHM O=C([N-]c1nc2c(s1)c(Cl)ccc2Cl)c1ccc([N+](=O)[O-])o1 ZINC000002723876 206156083 /nfs/dbraw/zinc/15/60/83/206156083.db2.gz SNONQIWUVOYFQP-UHFFFAOYSA-N -1 3 358.162 4.357 50 5 FIBAHM COc1cc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)cc(OC)c1[O-] ZINC000006639690 204257520 /nfs/dbraw/zinc/25/75/20/204257520.db2.gz QTVUURRKVMAJGS-SOFGYWHQSA-N -1 3 352.346 4.036 50 5 FIBAHM Cc1c2nc([N-]C(=O)c3ccc([N+](=O)[O-])s3)sc2ccc1Cl ZINC000002723858 206156168 /nfs/dbraw/zinc/15/61/68/206156168.db2.gz ICPZUKALZGNWKB-UHFFFAOYSA-N -1 3 353.812 4.480 50 5 FIBAHM C[C@@H](Oc1cc(=O)c2c([O-])c3ccccc3oc-2c1)C(=O)c1ccccc1 ZINC000008489873 571048471 /nfs/dbraw/zinc/04/84/71/571048471.db2.gz VYCRPVANARMKGG-CYBMUJFWSA-N -1 3 360.365 4.302 50 5 biogenic FIBAHM C[C@@H](Oc1cc([O-])c2c(c1)oc1ccccc1c2=O)C(=O)c1ccccc1 ZINC000008489873 571048473 /nfs/dbraw/zinc/04/84/73/571048473.db2.gz VYCRPVANARMKGG-CYBMUJFWSA-N -1 3 360.365 4.302 50 5 biogenic FIBAHM CC(C)c1nnc([N-]C(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)s1 ZINC000025323770 571144085 /nfs/dbraw/zinc/14/40/85/571144085.db2.gz WSFMUDBMEKEXMZ-UHFFFAOYSA-N -1 3 358.379 4.082 50 5 FIBAHM Cc1onc(-c2ccccc2Cl)c1C(=O)[N-]c1ccccc1[N+](=O)[O-] ZINC000005525432 207104211 /nfs/dbraw/zinc/10/42/11/207104211.db2.gz IHLFJKIBXJCFQZ-UHFFFAOYSA-N -1 3 357.753 4.464 50 5 FIBAHM COc1ccc(C(C)(C)C)cc1NC(=O)c1n[n-]c2ccc([N+](=O)[O-])cc21 ZINC000040074800 208224365 /nfs/dbraw/zinc/22/43/65/208224365.db2.gz GVUKBWDHXHKZNU-UHFFFAOYSA-N -1 3 368.393 4.030 50 5 FIBAHM CC(C)c1ccc(-c2nonc2[N-]C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000013731792 571111924 /nfs/dbraw/zinc/11/19/24/571111924.db2.gz COQWSNJKDLKXOX-UHFFFAOYSA-N -1 3 352.350 4.021 50 5 FIBAHM COc1ccccc1-c1csc([N-]C(=O)c2ccc([N+](=O)[O-])s2)n1 ZINC000004069856 571354707 /nfs/dbraw/zinc/35/47/07/571354707.db2.gz GZPAGKKREVAINE-UHFFFAOYSA-N -1 3 361.404 4.041 50 5 FIBAHM O=[N+]([O-])c1ccc(Sc2n[n-]c(-c3ccc(Cl)cc3Cl)n2)nc1 ZINC000006456754 207141338 /nfs/dbraw/zinc/14/13/38/207141338.db2.gz AMSWOBPTAGXMHB-UHFFFAOYSA-N -1 3 368.205 4.233 50 5 FIBAHM CC[C@@H](C)c1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2F)cc1 ZINC000017073009 571274885 /nfs/dbraw/zinc/27/48/85/571274885.db2.gz NIAIGAMQYZROHF-LLVKDONJSA-N -1 3 352.387 4.048 50 5 FIBAHM O=C([N-]c1nc(-c2cc3ccccc3o2)cs1)c1ccc([N+](=O)[O-])o1 ZINC000003194008 571345378 /nfs/dbraw/zinc/34/53/78/571345378.db2.gz WTNWEPRSIOZHQT-UHFFFAOYSA-N -1 3 355.331 4.310 50 5 FIBAHM COc1cc(/C=C/c2nc3ccc([N+](=O)[O-])cc3s2)cc(OC)c1[O-] ZINC000006639697 207150483 /nfs/dbraw/zinc/15/04/83/207150483.db2.gz ZDKPZAWZJIEBEY-ZZXKWVIFSA-N -1 3 358.375 4.098 50 5 FIBAHM O=C([N-]c1ccc2oc(-c3ccccc3F)nc2c1)c1ccc([N+](=O)[O-])o1 ZINC000002478273 571337114 /nfs/dbraw/zinc/33/71/14/571337114.db2.gz MPBUAFFRHLZTER-UHFFFAOYSA-N -1 3 367.292 4.387 50 5 FIBAHM Cc1ccc(-c2nnc([N-]C(=O)c3ccc([N+](=O)[O-])c(Cl)c3)s2)cc1 ZINC000000828633 568312162 /nfs/dbraw/zinc/31/21/62/568312162.db2.gz QQGYKIGYLWGMGX-UHFFFAOYSA-N -1 3 374.809 4.327 50 5 FIBAHM Nc1nc([N-]c2ccccc2F)nc(Nc2cccc(Cl)c2)c1[N+](=O)[O-] ZINC000017251657 570747671 /nfs/dbraw/zinc/74/76/71/570747671.db2.gz AJDOKGLLTLJHBS-UHFFFAOYSA-N -1 3 374.763 4.247 50 5 FIBAHM O=C([N-]c1nnc(-c2cccs2)s1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002763229 571340803 /nfs/dbraw/zinc/34/08/03/571340803.db2.gz RTTABQZMLXASSQ-UHFFFAOYSA-N -1 3 366.811 4.081 50 5 FIBAHM COc1ccc2nc([N-]C(=O)c3cc(Cl)ccc3[N+](=O)[O-])sc2c1 ZINC000005193214 570631399 /nfs/dbraw/zinc/63/13/99/570631399.db2.gz VVGQOBFQJIYQBI-UHFFFAOYSA-N -1 3 363.782 4.119 50 5 FIBAHM O=C([N-]c1nc(-c2ccc3c(c2)CCCC3)cs1)c1ccc([N+](=O)[O-])o1 ZINC000004278866 571357600 /nfs/dbraw/zinc/35/76/00/571357600.db2.gz KIMMIDSCBRIDNP-UHFFFAOYSA-N -1 3 369.402 4.442 50 5 FIBAHM COc1cc(/C=C/c2nc3cc([N+](=O)[O-])ccc3s2)cc(OC)c1[O-] ZINC000007746238 207204831 /nfs/dbraw/zinc/20/48/31/207204831.db2.gz NCRWLENPPPULHC-ZZXKWVIFSA-N -1 3 358.375 4.098 50 5 FIBAHM CC(=O)c1sc([N-]C(=O)c2ccc([N+](=O)[O-])s2)nc1-c1ccccc1 ZINC000001893726 571199048 /nfs/dbraw/zinc/19/90/48/571199048.db2.gz HJFFKRXJHNQSBI-UHFFFAOYSA-N -1 3 373.415 4.235 50 5 FIBAHM Cc1sc([N-]C(=O)c2ccc([N+](=O)[O-])s2)nc1-c1ccc(F)cc1 ZINC000003340494 571347807 /nfs/dbraw/zinc/34/78/07/571347807.db2.gz ATWFIROKBXKOMD-UHFFFAOYSA-N -1 3 363.395 4.480 50 5 FIBAHM CCCCc1ccc([N-]c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000104233983 209260134 /nfs/dbraw/zinc/26/01/34/209260134.db2.gz DUXRNIHIMLJUOR-UHFFFAOYSA-N -1 3 360.326 4.497 50 5 FIBAHM O=C([N-]c1ccccc1[N+](=O)[O-])c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000004551189 207028409 /nfs/dbraw/zinc/02/84/09/207028409.db2.gz WEPARSKJAHKQSJ-UHFFFAOYSA-N -1 3 353.290 4.015 50 5 FIBAHM Nc1nc(Nc2ccc(Cl)cc2)nc([N-]c2ccccc2F)c1[N+](=O)[O-] ZINC000005053075 207075908 /nfs/dbraw/zinc/07/59/08/207075908.db2.gz IUEGYJKXTRDVBW-UHFFFAOYSA-N -1 3 374.763 4.247 50 5 FIBAHM O=C(Nc1ccccc1-c1ccccc1)c1n[n-]c2ccc([N+](=O)[O-])cc21 ZINC000040079749 208222912 /nfs/dbraw/zinc/22/29/12/208222912.db2.gz OCUIPTGUCGVBHA-UHFFFAOYSA-N -1 3 358.357 4.390 50 5 FIBAHM CCC(CC)c1nnc([N-]C(=O)c2cc(F)c(C)c([N+](=O)[O-])c2)s1 ZINC000040140599 571084255 /nfs/dbraw/zinc/08/42/55/571084255.db2.gz HSHSOOHWWDHEBM-UHFFFAOYSA-N -1 3 352.391 4.050 50 5 FIBAHM O=C([N-]c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc([N+](=O)[O-])o1 ZINC000001217374 571171207 /nfs/dbraw/zinc/17/12/07/571171207.db2.gz MFKKDFBZGLWCGZ-UHFFFAOYSA-N -1 3 368.189 4.478 50 5 FIBAHM CC(C)(C)c1ccc([N-]C(=S)NC(=O)c2ccccc2)c([N+](=O)[O-])c1 ZINC000003878163 571352850 /nfs/dbraw/zinc/35/28/50/571352850.db2.gz ZOOFKBCQNKKVJB-UHFFFAOYSA-N -1 3 357.435 4.019 50 5 FIBAHM O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1ccc([O-])cc1 ZINC000000652267 210257639 /nfs/dbraw/zinc/25/76/39/210257639.db2.gz FKRBBWCVLHHOLL-UHFFFAOYSA-N -1 3 350.330 4.345 50 5 FIBAHM COc1ccc(-c2c3c[nH]nc3nc3c4ccc([O-])cc4oc32)c(OC)c1 ZINC000096221013 210238698 /nfs/dbraw/zinc/23/86/98/210238698.db2.gz SAKMWORZBVWESJ-UHFFFAOYSA-N -1 3 361.357 4.247 50 5 biogenic FIBAHM Cc1ccc(Nc2nc([N-]c3ccccc3F)nc(N)c2[N+](=O)[O-])cc1C ZINC000009009406 571090645 /nfs/dbraw/zinc/09/06/45/571090645.db2.gz VFYZDIGEZMOKCC-UHFFFAOYSA-N -1 3 368.372 4.210 50 5 FIBAHM CCOCc1c2c(ccc1[O-])c([N+](=O)[O-])c(C)n2-c1ccc(OC)cc1 ZINC000075271324 571158966 /nfs/dbraw/zinc/15/89/66/571158966.db2.gz CLHLLTZHZLSNGN-UHFFFAOYSA-N -1 3 356.378 4.098 50 5 FIBAHM CCSc1ncc(Cl)c(C(=O)[N-]c2ccc([N+](=O)[O-])cc2Cl)n1 ZINC000004811054 571237481 /nfs/dbraw/zinc/23/74/81/571237481.db2.gz MJYUVWXTPZBNMR-UHFFFAOYSA-N -1 3 373.221 4.056 50 5 FIBAHM CSc1cccc2sc([N-]C(=O)c3ccc([N+](=O)[O-])s3)nc21 ZINC000005299229 570646316 /nfs/dbraw/zinc/64/63/16/570646316.db2.gz RYPMWIFCJIADAD-UHFFFAOYSA-N -1 3 351.434 4.240 50 5 FIBAHM O=C([N-]c1nnc(-c2ccc(Cl)cc2)s1)c1ccc([N+](=O)[O-])cc1 ZINC000004072189 571210673 /nfs/dbraw/zinc/21/06/73/571210673.db2.gz FSGPGYRCYPBGJA-UHFFFAOYSA-N -1 3 360.782 4.019 50 5 FIBAHM O=C([N-]c1ccc2oc(-c3cccc(F)c3)nc2c1)c1ccc([N+](=O)[O-])o1 ZINC000000830416 210276744 /nfs/dbraw/zinc/27/67/44/210276744.db2.gz UJZMNRVBTMHMFX-UHFFFAOYSA-N -1 3 367.292 4.387 50 5 FIBAHM O=C(Nc1cccc([O-])c1)c1ccc(Nc2cccc(O)c2)c([N+](=O)[O-])c1 ZINC000096361332 222117605 /nfs/dbraw/zinc/11/76/05/222117605.db2.gz IZKPYPBDHUIPFZ-UHFFFAOYSA-N -1 3 365.345 4.002 50 5 FIBAHM COc1ccc(Cl)c2sc([N-]C(=O)c3ccc([N+](=O)[O-])s3)nc21 ZINC000005256580 570639833 /nfs/dbraw/zinc/63/98/33/570639833.db2.gz UFTWCEUJLWRRTF-UHFFFAOYSA-N -1 3 369.811 4.180 50 5 FIBAHM O=C(NC(=S)[N-]c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1Cl ZINC000004706820 571163553 /nfs/dbraw/zinc/16/35/53/571163553.db2.gz ZOZAZKKEIBVJNY-UHFFFAOYSA-N -1 3 370.217 4.028 50 5 FIBAHM COc1ccc(-c2csc([N-]C(=O)c3ccc([N+](=O)[O-])s3)n2)cc1 ZINC000003187605 571345349 /nfs/dbraw/zinc/34/53/49/571345349.db2.gz YJGRFJQXVVTFEQ-UHFFFAOYSA-N -1 3 361.404 4.041 50 5 FIBAHM Nc1nc(Nc2cccc(Cl)c2)nc([N-]c2ccccc2F)c1[N+](=O)[O-] ZINC000005066534 570581104 /nfs/dbraw/zinc/58/11/04/570581104.db2.gz FYXXOPWEJYFVDO-UHFFFAOYSA-N -1 3 374.763 4.247 50 5 FIBAHM Cc1ccc(Nc2nc(N)c([N+](=O)[O-])c([N-]c3ccccc3F)n2)cc1C ZINC000005249668 570639092 /nfs/dbraw/zinc/63/90/92/570639092.db2.gz KTOREZVZUWOTGU-UHFFFAOYSA-N -1 3 368.372 4.210 50 5 FIBAHM CCCCCCNc1nc(Cl)nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000004684932 571160175 /nfs/dbraw/zinc/16/01/75/571160175.db2.gz OBLFZIAWCUVEPY-UHFFFAOYSA-N -1 3 350.810 4.169 50 5 FIBAHM Cc1c([N-]C(=O)c2noc3c2CSc2ccccc2-3)cccc1[N+](=O)[O-] ZINC000002960739 571342973 /nfs/dbraw/zinc/34/29/73/571342973.db2.gz KKPADLROZQLGOY-UHFFFAOYSA-N -1 3 367.386 4.416 50 5 FIBAHM Cc1cccc(-c2nnc([N-]C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)s2)c1 ZINC000003657296 571351951 /nfs/dbraw/zinc/35/19/51/571351951.db2.gz FOHIVHHSSZOZHF-UHFFFAOYSA-N -1 3 374.809 4.327 50 5 FIBAHM O=C(Nc1ccc(SC(F)F)cc1)c1n[n-]c2ccc([N+](=O)[O-])cc21 ZINC000040074759 571073223 /nfs/dbraw/zinc/07/32/23/571073223.db2.gz AGQXHIIDTCQPJU-UHFFFAOYSA-N -1 3 364.333 4.038 50 5 FIBAHM Cc1cc([N-]C(=O)COC(=O)c2c3ccccc3cc3ccccc32)on1 ZINC000011137425 571111754 /nfs/dbraw/zinc/11/17/54/571111754.db2.gz ZVPMVBKIIWALCK-UHFFFAOYSA-N -1 3 360.369 4.085 50 5 FIBAHM C[C@@H](Cc1nnc([N-]C(=O)c2cccc([N+](=O)[O-])c2)s1)c1ccccc1 ZINC000009095380 571321022 /nfs/dbraw/zinc/32/10/22/571321022.db2.gz ZHCUWPJFKRGWGA-LBPRGKRZSA-N -1 3 368.418 4.045 50 5 FIBAHM O=[N+]([O-])c1cccc(-c2cc(-c3cc(Br)ccc3[O-])[nH]n2)c1 ZINC000095351715 571328904 /nfs/dbraw/zinc/32/89/04/571328904.db2.gz MIYNNLULSJIJKK-UHFFFAOYSA-N -1 3 360.167 4.120 50 5 FIBAHM O=C([N-]c1nnc(CC2CCCC2)s1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002789160 571340916 /nfs/dbraw/zinc/34/09/16/571340916.db2.gz KUZQPSCWLPQOIT-UHFFFAOYSA-N -1 3 366.830 4.085 50 5 FIBAHM Cc1c(Cl)cccc1[N-]c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000104225877 210108236 /nfs/dbraw/zinc/10/82/36/210108236.db2.gz MPOWRGKYVYXPLW-UHFFFAOYSA-N -1 3 352.690 4.117 50 5 FIBAHM O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1 ZINC000000851577 210280157 /nfs/dbraw/zinc/28/01/57/210280157.db2.gz LNFUKDKMYZJEIT-UHFFFAOYSA-N -1 3 370.386 4.188 50 5 FIBAHM COC(=O)c1ccc(-c2c3c[nH]nc3nc3c4ccc([O-])cc4oc32)cc1 ZINC000096221302 210239337 /nfs/dbraw/zinc/23/93/37/210239337.db2.gz KOLOVUYDKBNZHZ-UHFFFAOYSA-N -1 3 359.341 4.017 50 5 biogenic FIBAHM O=c1c2ccccc2occ1-c1c2c[nH]nc2nc2c3ccc([O-])cc3oc21 ZINC000217824009 210175306 /nfs/dbraw/zinc/17/53/06/210175306.db2.gz IZTGORFQQAALKG-UHFFFAOYSA-N -1 3 369.336 4.336 50 5 biogenic FIBAHM O=C([N-]c1ccc(Cl)cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1Cl ZINC000005427588 570654669 /nfs/dbraw/zinc/65/46/69/570654669.db2.gz KOKXMPSLDWDOFD-UHFFFAOYSA-N -1 3 356.121 4.062 50 5 FIBAHM Cc1cc([N-]C(=S)NC(=O)c2cc3ccccc3o2)c([N+](=O)[O-])cc1C ZINC000004551003 570825865 /nfs/dbraw/zinc/82/58/65/570825865.db2.gz PMPYQVFHQNARAG-UHFFFAOYSA-N -1 3 369.402 4.085 50 5 FIBAHM C[C@H](Cc1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccccc1 ZINC000009095379 571321012 /nfs/dbraw/zinc/32/10/12/571321012.db2.gz FRROLFMDMXWEEW-GFCCVEGCSA-N -1 3 368.418 4.045 50 5 FIBAHM Cc1cccc2c([O-])c3c(=O)cc(OCC(=O)c4ccccc4)cc-3oc12 ZINC000004086547 571355007 /nfs/dbraw/zinc/35/50/07/571355007.db2.gz YADKBBDSWLQPFD-UHFFFAOYSA-N -1 3 360.365 4.222 50 5 biogenic FIBAHM Cc1cccc2c(=O)c3c([O-])cc(OCC(=O)c4ccccc4)cc3oc12 ZINC000004086547 571355008 /nfs/dbraw/zinc/35/50/08/571355008.db2.gz YADKBBDSWLQPFD-UHFFFAOYSA-N -1 3 360.365 4.222 50 5 biogenic FIBAHM O=C(Nc1ccccc1Cc1ccccc1)c1n[n-]c2ccc([N+](=O)[O-])cc21 ZINC000036394516 210845151 /nfs/dbraw/zinc/84/51/51/210845151.db2.gz SHKSEPMBBWHZQX-UHFFFAOYSA-N -1 3 372.384 4.314 50 5 FIBAHM O=C([N-]c1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc([N+](=O)[O-])o1 ZINC000002745238 571340706 /nfs/dbraw/zinc/34/07/06/571340706.db2.gz LGNQIHDYGLLFDX-UHFFFAOYSA-N -1 3 370.748 4.325 50 5 FIBAHM COc1ccc(-c2c3c[nH]nc3nc3c4ccc([O-])cc4oc32)cc1OC ZINC000096116306 222031080 /nfs/dbraw/zinc/03/10/80/222031080.db2.gz IJQWIRUKZPULBM-UHFFFAOYSA-N -1 3 361.357 4.247 50 5 biogenic FIBAHM O=C([N-]c1nc(-c2nc3ccccc3s2)cs1)c1ccc([N+](=O)[O-])o1 ZINC000004134665 571049968 /nfs/dbraw/zinc/04/99/68/571049968.db2.gz AZXNYCRLDBPNCS-UHFFFAOYSA-N -1 3 372.387 4.173 50 5 FIBAHM CCCCCc1nnc([N-]C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)s1 ZINC000003016595 571343510 /nfs/dbraw/zinc/34/35/10/571343510.db2.gz HODFBDPIGRAUSN-UHFFFAOYSA-N -1 3 354.819 4.085 50 5 FIBAHM Cc1cc(Cl)ccc1[N-]c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100438390 222244346 /nfs/dbraw/zinc/24/43/46/222244346.db2.gz KGGWHKRCNYFILL-UHFFFAOYSA-N -1 3 352.690 4.117 50 5 FIBAHM O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 ZINC000104229281 222353008 /nfs/dbraw/zinc/35/30/08/222353008.db2.gz MJGBRCNTJMOLMM-UHFFFAOYSA-N -1 3 372.215 4.174 50 5 FIBAHM Cc1ccc(Cl)c2sc([N-]C(=O)c3ccc([N+](=O)[O-])s3)nc21 ZINC000002723873 571340457 /nfs/dbraw/zinc/34/04/57/571340457.db2.gz BAHAFEQFRIGBPR-UHFFFAOYSA-N -1 3 353.812 4.480 50 5 FIBAHM O=C([N-]c1cc([N+](=O)[O-])ccc1Cl)c1ccc([N+](=O)[O-])cc1Cl ZINC000002871012 571341467 /nfs/dbraw/zinc/34/14/67/571341467.db2.gz FVTBHWLOYFNUHV-UHFFFAOYSA-N -1 3 356.121 4.062 50 5 FIBAHM O=C([N-]c1nc2c(s1)CCc1ccccc1-2)c1ccc([N+](=O)[O-])s1 ZINC000003242195 571345958 /nfs/dbraw/zinc/34/59/58/571345958.db2.gz SYUBTLXSVFBAGV-UHFFFAOYSA-N -1 3 357.416 4.131 50 5 FIBAHM Cc1cc(C)c(-c2nnc([N-]C(=O)c3ccccc3[N+](=O)[O-])s2)c(C)c1 ZINC000004070388 571354734 /nfs/dbraw/zinc/35/47/34/571354734.db2.gz HRVVMHKVJWTQEK-UHFFFAOYSA-N -1 3 368.418 4.291 50 5 FIBAHM O=[N+]([O-])c1cc([N-]S(=O)(=O)/C=C\c2ccc(Cl)cc2)ccc1Cl ZINC000097992353 1082800462 /nfs/dbraw/zinc/80/04/62/1082800462.db2.gz LIQNUNTYFLEFAC-FPLPWBNLSA-N -1 3 373.217 4.314 50 5 FIBAHM COc1cc(CN(C)Cc2cccc3ccccc32)cc([N+](=O)[O-])c1[O-] ZINC000001225379 219391209 /nfs/dbraw/zinc/39/12/09/219391209.db2.gz POTLAKRRQUXMMK-UHFFFAOYSA-N -1 3 352.390 4.094 50 5 FIBAHM O=C([N-]c1nnc(-c2ccccc2Cl)s1)c1ccccc1[N+](=O)[O-] ZINC000005192801 219659334 /nfs/dbraw/zinc/65/93/34/219659334.db2.gz QGKDZZVYQCTAHI-UHFFFAOYSA-N -1 3 360.782 4.019 50 5 FIBAHM O=C([N-]c1ccc(Cl)cc1[N+](=O)[O-])c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000005749400 570870145 /nfs/dbraw/zinc/87/01/45/570870145.db2.gz OAMTWYQMAJTWTL-UHFFFAOYSA-N -1 3 356.121 4.062 50 5 FIBAHM O=[N+]([O-])c1cc([N-]S(=O)(=O)/C=C/c2ccc(Cl)cc2)ccc1Cl ZINC000016048099 220176315 /nfs/dbraw/zinc/17/63/15/220176315.db2.gz LIQNUNTYFLEFAC-BQYQJAHWSA-N -1 3 373.217 4.314 50 5 FIBAHM O=C([N-]c1nc2c(ccc(Cl)c2Cl)s1)c1ccc([N+](=O)[O-])o1 ZINC000000812041 219324339 /nfs/dbraw/zinc/32/43/39/219324339.db2.gz ABGOHQWBOQHEKE-UHFFFAOYSA-N -1 3 358.162 4.357 50 5 FIBAHM O=c1oc2ccc3ccccc3c2cc1-c1nnc(-c2ccccc2[O-])o1 ZINC000000846042 219329881 /nfs/dbraw/zinc/32/98/81/219329881.db2.gz PKXGRGZTJKCYTL-UHFFFAOYSA-N -1 3 356.337 4.369 50 5 FIBAHM O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2ccc3ccccc3c2)c([N+](=O)[O-])c1 ZINC000068576676 221316311 /nfs/dbraw/zinc/31/63/11/221316311.db2.gz RJBBULPFDKEBBZ-UHFFFAOYSA-N -1 3 354.278 4.308 50 5 FIBAHM O=C([N-]c1nnc(-c2ccc(Cl)cc2)s1)c1ccccc1[N+](=O)[O-] ZINC000004072187 571210614 /nfs/dbraw/zinc/21/06/14/571210614.db2.gz KRZFGJFGEXQYPT-UHFFFAOYSA-N -1 3 360.782 4.019 50 5 FIBAHM O=C([N-]c1nc2ccc(F)cc2s1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000004077599 571354831 /nfs/dbraw/zinc/35/48/31/571354831.db2.gz GFWPKGOXTRQBQP-UHFFFAOYSA-N -1 3 351.746 4.249 50 5 FIBAHM Cc1ccc2c(c1)-c1onc(C(=O)[N-]c3cccc([N+](=O)[O-])c3C)c1CO2 ZINC000020509920 220331253 /nfs/dbraw/zinc/33/12/53/220331253.db2.gz DTMAUZKNAGFEAY-UHFFFAOYSA-N -1 3 365.345 4.011 50 5 FIBAHM Cc1cccc(Cc2cnc([N-]C(=O)c3ccc([N+](=O)[O-])s3)s2)c1 ZINC000009365014 263360965 /nfs/dbraw/zinc/36/09/65/263360965.db2.gz VYIZWHCMQDOBSY-UHFFFAOYSA-N -1 3 359.432 4.264 50 5 FIBAHM O=C([N-]c1ccc(Cl)cc1[N+](=O)[O-])c1cc([N+](=O)[O-])ccc1Cl ZINC000005568299 570673734 /nfs/dbraw/zinc/67/37/34/570673734.db2.gz ZXXXJLNGWLJADD-UHFFFAOYSA-N -1 3 356.121 4.062 50 5 FIBAHM O=c1cc(OCc2ccc([N+](=O)[O-])cc2)cc2oc3ccccc3c([O-])c1-2 ZINC000004828017 570608787 /nfs/dbraw/zinc/60/87/87/570608787.db2.gz JCPBZASOZQCAIR-UHFFFAOYSA-N -1 3 363.325 4.139 50 5 FIBAHM O=c1c2ccccc2oc2cc(OCc3ccc([N+](=O)[O-])cc3)cc([O-])c21 ZINC000004828017 570608790 /nfs/dbraw/zinc/60/87/90/570608790.db2.gz JCPBZASOZQCAIR-UHFFFAOYSA-N -1 3 363.325 4.139 50 5 FIBAHM CSc1ccc2nc([N-]C(=O)c3ccc([N+](=O)[O-])s3)sc2c1 ZINC000005299109 570646456 /nfs/dbraw/zinc/64/64/56/570646456.db2.gz JLKMKPYDMBDZKK-UHFFFAOYSA-N -1 3 351.434 4.240 50 5 FIBAHM C[C@H](Oc1cc(=O)c2c([O-])c3ccccc3oc-2c1)C(=O)c1ccccc1 ZINC000008488813 571048390 /nfs/dbraw/zinc/04/83/90/571048390.db2.gz VYCRPVANARMKGG-ZDUSSCGKSA-N -1 3 360.365 4.302 50 5 biogenic FIBAHM C[C@H](Oc1cc([O-])c2c(c1)oc1ccccc1c2=O)C(=O)c1ccccc1 ZINC000008488813 571048393 /nfs/dbraw/zinc/04/83/93/571048393.db2.gz VYCRPVANARMKGG-ZDUSSCGKSA-N -1 3 360.365 4.302 50 5 biogenic FIBAHM Cc1ccc(C(=O)COc2cc(=O)c3c([O-])c4ccccc4oc-3c2)cc1 ZINC000008491810 571049117 /nfs/dbraw/zinc/04/91/17/571049117.db2.gz HZHMMZSVKYTRGA-UHFFFAOYSA-N -1 3 360.365 4.222 50 5 biogenic FIBAHM Cc1ccc(C(=O)COc2cc([O-])c3c(c2)oc2ccccc2c3=O)cc1 ZINC000008491810 571049118 /nfs/dbraw/zinc/04/91/18/571049118.db2.gz HZHMMZSVKYTRGA-UHFFFAOYSA-N -1 3 360.365 4.222 50 5 biogenic FIBAHM Cc1onc(-c2ccccc2)c1C(=O)[N-]c1cc([N+](=O)[O-])ccc1Cl ZINC000002738572 571340625 /nfs/dbraw/zinc/34/06/25/571340625.db2.gz NVUCFCZZCJSJOW-UHFFFAOYSA-N -1 3 357.753 4.464 50 5 FIBAHM O=C([N-]c1ccc(Cl)c([N+](=O)[O-])c1)c1c(F)c(F)c(F)c(F)c1F ZINC000002739135 219461202 /nfs/dbraw/zinc/46/12/02/219461202.db2.gz JXEAZCZBDRAGBF-UHFFFAOYSA-N -1 3 366.629 4.196 50 5 FIBAHM Cc1ccccc1Nc1nc(Cl)nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000006276346 570486110 /nfs/dbraw/zinc/48/61/10/570486110.db2.gz LQVYMIHPNRLAFA-UHFFFAOYSA-N -1 3 356.773 4.229 50 5 FIBAHM Cc1ccc(-c2cc(C(=O)[N-]c3ccc([N+](=O)[O-])cc3Cl)no2)cc1 ZINC000004808541 570606974 /nfs/dbraw/zinc/60/69/74/570606974.db2.gz UKWWJKWOTVIJHE-UHFFFAOYSA-N -1 3 357.753 4.464 50 5 FIBAHM