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-])c1cc(C[N@@H+]2CCC[C@@H]2C2CCCCC2)c2c(c1)COCO2 ZINC000052131767 214119146 /nfs/dbraw/zinc/11/91/46/214119146.db2.gz ILXHHNRFGOJFGJ-GOSISDBHSA-N 1 0 346.427 4.006 50 5 EIBARO CC(=O)N1CCC(C[NH2+]Cc2c3ccccc3cc3ccccc32)CC1 ZINC000105506142 204146861 /nfs/dbraw/zinc/14/68/61/204146861.db2.gz SUTXFTPMUFMZTC-UHFFFAOYSA-N 1 0 346.474 4.341 50 5 EIBARO C[N@H+](CCCNc1ccc([N+](=O)[O-])c2cccnc12)C1CCCCC1 ZINC000058666375 564159534 /nfs/dbraw/zinc/15/95/34/564159534.db2.gz FFQGQTWYXRYQQR-UHFFFAOYSA-N 1 0 342.443 4.210 50 5 EIBARO CCOc1ccc2c(ccc(/C=C/c3cccc([N+](=O)[O-])c3)[n+]2C)c1 ZINC000004521796 563757237 /nfs/dbraw/zinc/75/72/37/563757237.db2.gz WXWWGVDAPPVUCU-VQHVLOKHSA-N 1 0 335.383 4.142 50 5 EIBARO Cc1c(NC(=O)CC[NH2+][C@H]2CCCC[C@@H]2C(C)C)cccc1[N+](=O)[O-] ZINC000097141065 563968268 /nfs/dbraw/zinc/96/82/68/563968268.db2.gz AENJKATXZTXFMM-WBVHZDCISA-N 1 0 347.459 4.036 50 5 EIBARO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(-c3ccccc3)o2)cc1 ZINC000007365259 564107430 /nfs/dbraw/zinc/10/74/30/564107430.db2.gz REAUJDDZVCPAEM-UHFFFAOYSA-N 1 0 337.379 4.057 50 5 EIBARO O=[N+]([O-])c1cc(C[N@@H+]2CCC[C@H]2C2CCCCC2)c2c(c1)COCO2 ZINC000052131768 214119503 /nfs/dbraw/zinc/11/95/03/214119503.db2.gz ILXHHNRFGOJFGJ-SFHVURJKSA-N 1 0 346.427 4.006 50 5 EIBARO CC[C@@H]1C=C(c2ccc([N+](=O)[O-])cc2)O[C@@H]([NH+]2CCCCC2)[C@H]1C ZINC000239415413 201152777 /nfs/dbraw/zinc/15/27/77/201152777.db2.gz UKBFXKYZXNIXTF-QMTMVMCOSA-N 1 0 330.428 4.440 50 5 EIBARO CC1=C(C=[NH+][C@@H](C)c2ccccc2)CN(c2ccc([N+](=O)[O-])cc2)N1 ZINC000004992085 563993660 /nfs/dbraw/zinc/99/36/60/563993660.db2.gz UBDHNKIQTDJSKD-IQGJIOQQSA-N 1 0 336.395 4.025 50 5 EIBARO C[C@@H]([NH2+]Cc1ccccc1[N+](=O)[O-])c1cccc(N2CCCC2)c1 ZINC000181882993 564033731 /nfs/dbraw/zinc/03/37/31/564033731.db2.gz LRVBYOUAKYJLKW-OAHLLOKOSA-N 1 0 325.412 4.046 50 5 EIBARO C[NH+](C)[C@@H](CNc1ccc([N+](=O)[O-])c2cnccc12)C1CCCCC1 ZINC000032927001 202243217 /nfs/dbraw/zinc/24/32/17/202243217.db2.gz UVTUXJHNNZXRGO-IBGZPJMESA-N 1 0 342.443 4.065 50 5 EIBARO O=[N+]([O-])c1ccc(C[n+]2cc(-c3ccccc3)n3c2CCCCC3)cc1 ZINC000003206780 201559861 /nfs/dbraw/zinc/55/98/61/201559861.db2.gz SWNAYIRJZYGZEZ-UHFFFAOYSA-N 1 0 348.426 4.126 50 5 EIBARO CCOc1ccc(C(=O)OCC[C@H]2CCC[N@@+]3(C)CCCC[C@H]23)cc1 ZINC000252460950 520922057 /nfs/dbraw/zinc/92/20/57/520922057.db2.gz JKGLLRLAYPIYPO-NQSCKRDGSA-N 1 0 346.491 4.041 50 5 EIBARO COC(=O)c1ccc(C[N+](C)(C)C[C@@H]2[C@H](C)C=C(C)C[C@H]2C)cc1 ZINC000000536018 564022135 /nfs/dbraw/zinc/02/21/35/564022135.db2.gz WBDRYJJPLIJBNL-MBOZVWFJSA-N 1 0 330.492 4.288 50 5 EIBARO C[C@H](c1nc2ccccc2s1)[N@H+](C)CCc1ccc([N+](=O)[O-])cc1 ZINC000051877803 564050985 /nfs/dbraw/zinc/05/09/85/564050985.db2.gz ZHKRTTQCLYHAPK-CYBMUJFWSA-N 1 0 341.436 4.440 50 5 EIBARO O=[N+]([O-])c1ccc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc1 ZINC000019720608 212058222 /nfs/dbraw/zinc/05/82/22/212058222.db2.gz MNQQAJCKTASOBB-UHFFFAOYSA-N 1 0 325.195 4.234 50 5 EIBARO Cc1c(NC(=O)CC[NH2+][C@@H]2CCCC[C@H]2C(C)C)cccc1[N+](=O)[O-] ZINC000097141067 563968281 /nfs/dbraw/zinc/96/82/81/563968281.db2.gz AENJKATXZTXFMM-DOTOQJQBSA-N 1 0 347.459 4.036 50 5 EIBARO CCOc1ccc(C(=O)OCC[C@H]2CCC[N@@+]3(C)CCCC[C@@H]23)cc1 ZINC000252460951 564118702 /nfs/dbraw/zinc/11/87/02/564118702.db2.gz JKGLLRLAYPIYPO-PIPMEXSNSA-N 1 0 346.491 4.041 50 5 EIBARO O=[N+]([O-])c1ccc(C[N@@H+]2CCCn3cccc3[C@H]2c2ccccc2)cc1 ZINC000036347915 202321081 /nfs/dbraw/zinc/32/10/81/202321081.db2.gz OOWKUSLQDRTJPX-OAQYLSRUSA-N 1 0 347.418 4.392 50 5 EIBARO COC(=O)c1ccccc1-c1c2ccc(N)cc2oc2cc(=[NH2+])ccc1-2 ZINC000004099018 563494341 /nfs/dbraw/zinc/49/43/41/563494341.db2.gz FCGVBHISQBBIQF-UHFFFAOYSA-N 1 0 344.370 4.053 50 5 in-vitro EIBARO C[C@@H]([NH2+][C@@H](C)c1ccc([N+](=O)[O-])cc1)c1cccc(-n2ccnc2)c1 ZINC000095968742 564143237 /nfs/dbraw/zinc/14/32/37/564143237.db2.gz PPSYKEKEXFRLGF-LSDHHAIUSA-N 1 0 336.395 4.192 50 5 EIBARO Cn1c2ccccc2nc1CCCCCNc1ccccc1[N+](=O)[O-] ZINC000044125433 563981553 /nfs/dbraw/zinc/98/15/53/563981553.db2.gz RIIINGIUZXMCDY-UHFFFAOYSA-N 1 0 338.411 4.306 50 5 EIBARO C[C@@H]([NH2+][C@@H](C)c1cccc(-n2ccnc2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000095968741 564143281 /nfs/dbraw/zinc/14/32/81/564143281.db2.gz PPSYKEKEXFRLGF-CABCVRRESA-N 1 0 336.395 4.192 50 5 EIBARO O=[N+]([O-])c1ccc2c(c1)C=C1CCCC[C@@]1(NCc1ccccc1)O2 ZINC000055443945 564149913 /nfs/dbraw/zinc/14/99/13/564149913.db2.gz UTPFNWORGGINAJ-HXUWFJFHSA-N 1 0 336.391 4.431 50 5 EIBARO O=[N+]([O-])c1ccc(NC2CC[NH+](Cc3ccccc3)CC2)c(Cl)c1 ZINC000008148289 564163174 /nfs/dbraw/zinc/16/31/74/564163174.db2.gz RMDLJKUKXHHAKP-UHFFFAOYSA-N 1 0 345.830 4.325 50 5 EIBARO O=[N+]([O-])c1ccc(C[NH+]2CCC3(C=Cc4ccccc43)CC2)s1 ZINC000000217228 1026708152 /nfs/dbraw/zinc/70/81/52/1026708152.db2.gz JGQPMIGQAMUAHQ-UHFFFAOYSA-N 1 0 326.421 4.217 50 5 EIBARO COc1ccc(NC(=[NH2+])SCc2cccc([N+](=O)[O-])c2C)cc1 ZINC000084041626 1041011547 /nfs/dbraw/zinc/01/15/47/1041011547.db2.gz ILCZAHZWMHJSEC-UHFFFAOYSA-N 1 0 331.397 4.192 50 5 EIBARO O=[N+]([O-])c1ccccc1C[N@@H+]1CCC[C@H](c2nc3ccccc3o2)C1 ZINC000029826074 202191313 /nfs/dbraw/zinc/19/13/13/202191313.db2.gz IBDKRXAWMLXLFT-HNNXBMFYSA-N 1 0 337.379 4.116 50 5 EIBARO OC[C@@H]1CCC[N@@+]2(Cc3ccc(Cl)c(Cl)c3)CCCC[C@H]12 ZINC000253389797 527592491 /nfs/dbraw/zinc/59/24/91/527592491.db2.gz HHQCFQRIFDLCHB-JNAXZKDPSA-N 1 0 329.291 4.265 50 5 EIBARO Cn1c(-c2cccc([N+](=O)[O-])c2)c[nH+]c1NCc1cccc(Cl)c1 ZINC000004678670 563963844 /nfs/dbraw/zinc/96/38/44/563963844.db2.gz YFNLMQUNDOBMMX-UHFFFAOYSA-N 1 0 342.786 4.261 50 5 EIBARO CCC1=C(c2ccccc2)[N+](=O)[C@@](C)(c2cccc([N+](=O)[O-])c2)N1O ZINC000033448236 564031546 /nfs/dbraw/zinc/03/15/46/564031546.db2.gz SDZRPNLBUMBYQY-SFHVURJKSA-N 1 0 340.359 4.030 50 5 EIBARO C[C@@H]1CCCC[N@@H+]1Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1 ZINC000040119606 564168160 /nfs/dbraw/zinc/16/81/60/564168160.db2.gz HRAUREYCDQVQGB-CQSZACIVSA-N 1 0 326.400 4.108 50 5 EIBARO C[C@@H](c1nc2ccccc2s1)[N@H+](C)CCc1ccc([N+](=O)[O-])cc1 ZINC000051877802 214107238 /nfs/dbraw/zinc/10/72/38/214107238.db2.gz ZHKRTTQCLYHAPK-ZDUSSCGKSA-N 1 0 341.436 4.440 50 5 EIBARO CC(C)Oc1ccc([C@@](O)(CC[N+](C)(C)C)C2CCCCC2)cc1 ZINC000000492679 209634431 /nfs/dbraw/zinc/63/44/31/209634431.db2.gz NIWIKAJOROHSJI-OAQYLSRUSA-N 1 0 334.524 4.338 50 5 EIBARO CC(=O)c1ccc(Nc2cccc(C[NH+]3CCCC3)c2)c([N+](=O)[O-])c1 ZINC000083843721 564063721 /nfs/dbraw/zinc/06/37/21/564063721.db2.gz BTQYQLBRNQVQOJ-UHFFFAOYSA-N 1 0 339.395 4.137 50 5 EIBARO O=[N+]([O-])c1ccccc1C[NH2+]C1(c2ccc(Cl)cc2)CCOCC1 ZINC000069740776 564171887 /nfs/dbraw/zinc/17/18/87/564171887.db2.gz OQKUEIXHPSUWCM-UHFFFAOYSA-N 1 0 346.814 4.044 50 5 EIBARO CC(C)c1ccc(C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000055543603 535371390 /nfs/dbraw/zinc/37/13/90/535371390.db2.gz SZNRJWVAQNMXMR-UHFFFAOYSA-N 1 0 339.439 4.040 50 5 EIBARO CCC[C@@H]1CCC[N@H+](Cc2nc(-c3cccc([N+](=O)[O-])c3)no2)CC1 ZINC000060903886 563984263 /nfs/dbraw/zinc/98/42/63/563984263.db2.gz JPNUEHXKMJGAGB-CQSZACIVSA-N 1 0 344.415 4.047 50 5 EIBARO C/C=C1\C[N@+]2(CCC)CC[C@@]34c5ccccc5NC3=C(C=O)[C@H]1C[C@@H]42 ZINC000583652893 564075095 /nfs/dbraw/zinc/07/50/95/564075095.db2.gz NNGQLOSIKGOGJJ-HYIOJEKQSA-O 1 0 335.471 4.431 50 5 EIBARO O=[N+]([O-])c1c(F)cccc1NC[C@H]1CCC[N@H+](Cc2cccs2)C1 ZINC000064550805 564092169 /nfs/dbraw/zinc/09/21/69/564092169.db2.gz JIWRAYDSCMQLNM-CYBMUJFWSA-N 1 0 349.431 4.120 50 5 EIBARO CCCOc1ccc(C(=O)[C@@H](C[N+](C)(C)C)c2ccccc2)cc1 ZINC000002255638 564125426 /nfs/dbraw/zinc/12/54/26/564125426.db2.gz UCWHXPJTYNCOFV-FQEVSTJZSA-N 1 0 326.460 4.148 50 5 EIBARO CCCOc1ccc(C(=O)[C@H](C[N+](C)(C)C)c2ccccc2)cc1 ZINC000002255639 564125428 /nfs/dbraw/zinc/12/54/28/564125428.db2.gz UCWHXPJTYNCOFV-HXUWFJFHSA-N 1 0 326.460 4.148 50 5 EIBARO OC[C@@H]1CCC[N@+]2(Cc3ccc(Cl)c(Cl)c3)CCCC[C@H]12 ZINC000253389798 564130400 /nfs/dbraw/zinc/13/04/00/564130400.db2.gz HHQCFQRIFDLCHB-NQYLQCIDSA-N 1 0 329.291 4.265 50 5 EIBARO Cc1cc(C[N@@H+]2CCC[C@@H]2CC(=O)c2ccccc2)ccc1[N+](=O)[O-] ZINC000096011453 564144693 /nfs/dbraw/zinc/14/46/93/564144693.db2.gz QKXOUNVALISEQQ-GOSISDBHSA-N 1 0 338.407 4.141 50 5 EIBARO CC1(C)CC(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC(C)(C)[NH2+]1 ZINC000004570943 210223137 /nfs/dbraw/zinc/22/31/37/210223137.db2.gz IJOBZIJWMKELRX-UHFFFAOYSA-N 1 0 345.365 4.335 50 5 EIBARO C[C@H]1CCCC[N@@H+]1CCCCNc1ccc([N+](=O)[O-])c2cccnc12 ZINC000071811038 215842424 /nfs/dbraw/zinc/84/24/24/215842424.db2.gz QSEVNZYPMDTJOJ-HNNXBMFYSA-N 1 0 342.443 4.210 50 5 EIBARO CCC[C@H]1CCC[N@H+](Cc2nc(-c3cccc([N+](=O)[O-])c3)no2)CC1 ZINC000084740787 564070009 /nfs/dbraw/zinc/07/00/09/564070009.db2.gz JPNUEHXKMJGAGB-AWEZNQCLSA-N 1 0 344.415 4.047 50 5 EIBARO CC(C)(C)CC(C)(C)c1ccc(OC[C@H](O)C[N+]2(C)CCCC2)cc1 ZINC000017112801 564116452 /nfs/dbraw/zinc/11/64/52/564116452.db2.gz LOEMEACAKGWBOL-LJQANCHMSA-N 1 0 348.551 4.381 50 5 EIBARO O=[N+]([O-])c1cccc(C[NH+]2CCC(c3cc4ccccc4[nH]3)CC2)c1 ZINC000058392330 564158940 /nfs/dbraw/zinc/15/89/40/564158940.db2.gz VKCHAJKXGJRKJN-UHFFFAOYSA-N 1 0 335.407 4.456 50 5 EIBARO O=[N+]([O-])c1ccccc1C[NH+]1CCC(c2c[nH]c3ccccc32)CC1 ZINC000022277099 212287885 /nfs/dbraw/zinc/28/78/85/212287885.db2.gz JFQQXGPOYAEJDU-UHFFFAOYSA-N 1 0 335.407 4.456 50 5 EIBARO Fc1ccc2c(c1)c1nc3ccccc3nc1n2CC[NH+]1CCCCC1 ZINC000009419638 211081809 /nfs/dbraw/zinc/08/18/09/211081809.db2.gz VCYYFBFIXHJOJC-UHFFFAOYSA-N 1 0 348.425 4.363 50 5 EIBARO CCCOc1ccc(C(=O)OC[C@@H]2CCC[N@+]3(C)CCCC[C@H]23)cc1 ZINC000252441460 520337752 /nfs/dbraw/zinc/33/77/52/520337752.db2.gz WRNCXQUMXVISMV-DWLFOUALSA-N 1 0 346.491 4.041 50 5 EIBARO CCOc1ccc(C(=O)OCC[C@H]2CCC[N@+]3(C)CCCC[C@@H]23)cc1 ZINC000252460949 520922103 /nfs/dbraw/zinc/92/21/03/520922103.db2.gz JKGLLRLAYPIYPO-AGHHOFFYSA-N 1 0 346.491 4.041 50 5 EIBARO CC(C)(C)c1ccc(CC[C@@H]2OC[C@H](C[N+]3(C)CCCCC3)O2)cc1 ZINC000000202514 563988404 /nfs/dbraw/zinc/98/84/04/563988404.db2.gz DWPLDLNFZDPPMG-LEWJYISDSA-N 1 0 346.535 4.289 50 5 EIBARO CC[N@H+](C)Cc1cccc(CNc2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000048313227 564031041 /nfs/dbraw/zinc/03/10/41/564031041.db2.gz MGAOIFVOFTUKPF-UHFFFAOYSA-N 1 0 333.819 4.312 50 5 EIBARO CC[N+](C)(CC)CC(C)(C)COC(=O)c1oc2ccccc2c1C ZINC000001829851 209797204 /nfs/dbraw/zinc/79/72/04/209797204.db2.gz PPRBVDSNBDMPES-UHFFFAOYSA-N 1 0 332.464 4.411 50 5 EIBARO COC(=O)c1ccc(C[N+](C)(C)C[C@@H]2[C@@H](C)C=C(C)C[C@@H]2C)cc1 ZINC000013644374 563706288 /nfs/dbraw/zinc/70/62/88/563706288.db2.gz WBDRYJJPLIJBNL-ABSDTBQOSA-N 1 0 330.492 4.288 50 5 EIBARO C[N@@+]1(Cc2ccccc2)OC[C@@H]2COc3ccc4ccccc4c3[C@@H]21 ZINC000250858208 564112137 /nfs/dbraw/zinc/11/21/37/564112137.db2.gz SCTKXQCUZBTNBI-NMNUPHIUSA-N 1 0 332.423 4.482 50 5 EIBARO CC(C)Oc1ccc(C(=O)OC[C@@H]2CCC[N@@+]3(C)CCCC[C@@H]23)cc1 ZINC000245232549 564168767 /nfs/dbraw/zinc/16/87/67/564168767.db2.gz XGTLNLLQOKXQNE-RCZSKKKRSA-N 1 0 346.491 4.040 50 5 EIBARO CC(C)Oc1ccc(C(=O)OC[C@@H]2CCC[N@+]3(C)CCCC[C@H]23)cc1 ZINC000245232546 564168770 /nfs/dbraw/zinc/16/87/70/564168770.db2.gz XGTLNLLQOKXQNE-DWLFOUALSA-N 1 0 346.491 4.040 50 5 EIBARO COc1ccc(-c2cc3c4cc(C)ccc4oc(=[NH2+])c3c(N)n2)cc1 ZINC000009119765 211043174 /nfs/dbraw/zinc/04/31/74/211043174.db2.gz PESUDGIVWGUQAF-UHFFFAOYSA-N 1 0 331.375 4.027 50 5 EIBARO C[N+]1(Cc2ccccc2)OC[C@@H]2COc3ccc4ccccc4c3[C@@H]21 ZINC000005211921 563522992 /nfs/dbraw/zinc/52/29/92/563522992.db2.gz SCTKXQCUZBTNBI-FQCMXHLOSA-N 1 0 332.423 4.482 50 5 EIBARO CC(C)Oc1ccc([C@](O)(CC[N+](C)(C)C)C2CCCCC2)cc1 ZINC000000492680 564017659 /nfs/dbraw/zinc/01/76/59/564017659.db2.gz NIWIKAJOROHSJI-NRFANRHFSA-N 1 0 334.524 4.338 50 5 EIBARO C[C@H]([NH2+]Cc1ccccc1[N+](=O)[O-])c1cccc(N2CCCC2)c1 ZINC000181882974 564033729 /nfs/dbraw/zinc/03/37/29/564033729.db2.gz LRVBYOUAKYJLKW-HNNXBMFYSA-N 1 0 325.412 4.046 50 5 EIBARO C[C@H](CC[N+](C)(C)C)OC(=O)c1ccc([C@@H](C)c2ccccc2)o1 ZINC000001906518 564089347 /nfs/dbraw/zinc/08/93/47/564089347.db2.gz FGPQKYITWNJHON-CVEARBPZSA-N 1 0 330.448 4.073 50 5 biogenic EIBARO O=[N+]([O-])c1cccc(CN2CCn3cccc3[C@H]2c2ccccc2)c1 ZINC000030588877 564157027 /nfs/dbraw/zinc/15/70/27/564157027.db2.gz VPNGCEAOPFCEFC-HXUWFJFHSA-N 1 0 333.391 4.002 50 5 EIBARO CC(C)Oc1ccc(C(=O)OC[C@@H]2CCC[N@+]3(C)CCCC[C@@H]23)cc1 ZINC000245232550 564168777 /nfs/dbraw/zinc/16/87/77/564168777.db2.gz XGTLNLLQOKXQNE-VCOUNFBDSA-N 1 0 346.491 4.040 50 5 EIBARO Cn1c2ccc([N+](=O)[O-])cc2c(-c2ccccc2)c1C[NH+]1CCCC1 ZINC000005073913 210384546 /nfs/dbraw/zinc/38/45/46/210384546.db2.gz OZFBMSPPIWRJNS-UHFFFAOYSA-N 1 0 335.407 4.349 50 5 EIBARO CCc1ccc(CNc2[nH+]cc(-c3cccc([N+](=O)[O-])c3)n2C)cc1 ZINC000004678603 210244304 /nfs/dbraw/zinc/24/43/04/210244304.db2.gz NQTFZTYUYQMUQL-UHFFFAOYSA-N 1 0 336.395 4.170 50 5 EIBARO Cc1c(NC(=O)CC[NH2+][C@@H]2CCCC[C@@H]2C(C)C)cccc1[N+](=O)[O-] ZINC000097141064 218969797 /nfs/dbraw/zinc/96/97/97/218969797.db2.gz AENJKATXZTXFMM-NVXWUHKLSA-N 1 0 347.459 4.036 50 5 EIBARO COc1ccc([N+](=O)[O-])cc1Nc1c2c([nH+]c3ccccc31)CCC2 ZINC000004923592 210325741 /nfs/dbraw/zinc/32/57/41/210325741.db2.gz VJEFNXYXOBIGJW-UHFFFAOYSA-N 1 0 335.363 4.384 50 5 EIBARO CC(C)=CCC[C@H](C)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000004981039 563993611 /nfs/dbraw/zinc/99/36/11/563993611.db2.gz LRUBMTXSUMGFGM-KRWDZBQOSA-N 1 0 331.460 4.099 50 5 EIBARO CCOc1ccc([C@H]2CCC[N@@H+]2Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000012800435 564135599 /nfs/dbraw/zinc/13/55/99/564135599.db2.gz VHXCFHNMQRYDJW-LJQANCHMSA-N 1 0 326.396 4.331 50 5 EIBARO C[C@H]([NH2+][C@@H](C)c1cccc(-n2ccnc2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000095968740 564143242 /nfs/dbraw/zinc/14/32/42/564143242.db2.gz PPSYKEKEXFRLGF-GJZGRUSLSA-N 1 0 336.395 4.192 50 5 EIBARO CC(C)Oc1ccc(C(=O)OC[C@@H]2CCC[N@@+]3(C)CCCC[C@H]23)cc1 ZINC000245232545 564168783 /nfs/dbraw/zinc/16/87/83/564168783.db2.gz XGTLNLLQOKXQNE-CZTZKLFOSA-N 1 0 346.491 4.040 50 5 EIBARO Cc1c(NC(=O)CC[NH2+][C@H]2CCCC[C@H]2C(C)C)cccc1[N+](=O)[O-] ZINC000097141068 218970209 /nfs/dbraw/zinc/97/02/09/218970209.db2.gz AENJKATXZTXFMM-RDJZCZTQSA-N 1 0 347.459 4.036 50 5 EIBARO CCC[N+]12CCC(CC1)[C@@H](C(O)(c1ccccc1)c1ccccc1)C2 ZINC000000982209 563367061 /nfs/dbraw/zinc/36/70/61/563367061.db2.gz AFNMDAKSJAJEJB-GJFCNDCISA-N 1 0 336.499 4.189 50 5 EIBARO COC(=O)c1ccc(C[N+](C)(C)C[C@H]2[C@H](C)CC(C)=C[C@@H]2C)cc1 ZINC000013644378 563706428 /nfs/dbraw/zinc/70/64/28/563706428.db2.gz WBDRYJJPLIJBNL-SQGPQFPESA-N 1 0 330.492 4.288 50 5 EIBARO Cc1cc(N[C@@H](C[NH+]2CCCC2)c2ccccc2)ccc1[N+](=O)[O-] ZINC000071952021 563852342 /nfs/dbraw/zinc/85/23/42/563852342.db2.gz OORCTFQHGRVEGU-SFHVURJKSA-N 1 0 325.412 4.152 50 5 EIBARO C[C@@H](CC[N+](C)(C)C)OC(=O)c1ccc([C@@H](C)c2ccccc2)o1 ZINC000001906515 564058079 /nfs/dbraw/zinc/05/80/79/564058079.db2.gz FGPQKYITWNJHON-HOTGVXAUSA-N 1 0 330.448 4.073 50 5 biogenic EIBARO O=[N+]([O-])c1c(F)cccc1NC[C@@H]1CCC[N@H+](Cc2cccs2)C1 ZINC000084339145 564067857 /nfs/dbraw/zinc/06/78/57/564067857.db2.gz JIWRAYDSCMQLNM-ZDUSSCGKSA-N 1 0 349.431 4.120 50 5 EIBARO O=[N+]([O-])c1ccc2[nH]cc(C3=CC[N@H+](Cc4ccccc4)CC3)c2c1 ZINC000088266823 564078734 /nfs/dbraw/zinc/07/87/34/564078734.db2.gz SWMRKCGHFBKBME-UHFFFAOYSA-N 1 0 333.391 4.365 50 5 EIBARO Cc1cc(C)c(C(=O)OC[C@H]2CCC[N@+]3(C)CCCC[C@@H]23)cc1C ZINC000252441137 564118425 /nfs/dbraw/zinc/11/84/25/564118425.db2.gz HXRDLTAYKDJZSA-CBQOVEMMSA-N 1 0 330.492 4.178 50 5 EIBARO O=[N+]([O-])c1ccccc1C[NH2+]CCc1ccc(Cl)cc1Cl ZINC000019721102 212058229 /nfs/dbraw/zinc/05/82/29/212058229.db2.gz OYFMXBOOWJWNGF-UHFFFAOYSA-N 1 0 325.195 4.234 50 5 EIBARO Cc1ccc2c(c1)c1nc3ccccc3nc1n2CC[NH+]1CCCC1 ZINC000009420300 211080489 /nfs/dbraw/zinc/08/04/89/211080489.db2.gz VQFCYZLQEFTVRE-UHFFFAOYSA-N 1 0 330.435 4.142 50 5 EIBARO O=[N+]([O-])c1ccc(NCc2ccc(C[NH+]3CCCC3)cc2)c(Cl)c1 ZINC000026760828 564088852 /nfs/dbraw/zinc/08/88/52/564088852.db2.gz ZWRVBNPOIQGIEB-UHFFFAOYSA-N 1 0 345.830 4.456 50 5 EIBARO CC[C@@H]1C=C(c2ccc([N+](=O)[O-])cc2)O[C@H]([NH+]2CCCCC2)[C@H]1C ZINC000239415412 564106839 /nfs/dbraw/zinc/10/68/39/564106839.db2.gz UKBFXKYZXNIXTF-KHYOSLBOSA-N 1 0 330.428 4.440 50 5 EIBARO C[N@+]12CCCC[C@@H]1[C@H](OC(=O)C1(c3ccccc3)CCCC1)CCC2 ZINC000245380450 564169134 /nfs/dbraw/zinc/16/91/34/564169134.db2.gz ZIVXSNSWRIBHKJ-TXTKFYIRSA-N 1 0 342.503 4.203 50 5 EIBARO C[N@+]12CCCC[C@@H]1[C@@H](OC(=O)C1(c3ccccc3)CCCC1)CCC2 ZINC000245380451 564169167 /nfs/dbraw/zinc/16/91/67/564169167.db2.gz ZIVXSNSWRIBHKJ-ZRCGQRJVSA-N 1 0 342.503 4.203 50 5 EIBARO Cn1c(-c2cccc(Cl)c2)c[nH+]c1NCc1cccc([N+](=O)[O-])c1 ZINC000004678319 210244001 /nfs/dbraw/zinc/24/40/01/210244001.db2.gz IITDBSXUMSKCEL-UHFFFAOYSA-N 1 0 342.786 4.261 50 5 EIBARO COc1ccc(C[N@H+](C2CC2)[C@@H]2CCc3ccccc32)cc1[N+](=O)[O-] ZINC000065951542 215001073 /nfs/dbraw/zinc/00/10/73/215001073.db2.gz MYUBXSRHDQGDJR-GOSISDBHSA-N 1 0 338.407 4.255 50 5 EIBARO CCOc1ccc(C(=O)OCC[C@@H]2CCC[N@+]3(C)CCCC[C@H]23)cc1 ZINC000252441179 563997676 /nfs/dbraw/zinc/99/76/76/563997676.db2.gz JKGLLRLAYPIYPO-WEYGHZABSA-N 1 0 346.491 4.041 50 5 EIBARO CC(C)(C)c1ccc(CC[C@@H]2OC[C@@H](C[N+]3(C)CCCCC3)O2)cc1 ZINC000000202507 563997822 /nfs/dbraw/zinc/99/78/22/563997822.db2.gz DWPLDLNFZDPPMG-NHCUHLMSSA-N 1 0 346.535 4.289 50 5 EIBARO Cc1nn(C(C)(C)C)cc1[C@@H](C)[NH2+][C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000155803285 564141586 /nfs/dbraw/zinc/14/15/86/564141586.db2.gz CJFJTUMONCFEMU-QWHCGFSZSA-N 1 0 330.432 4.267 50 5 EIBARO CC1=C(C=[NH+][C@H](C)c2ccccc2)CN(c2ccc([N+](=O)[O-])cc2)N1 ZINC000004992087 210352967 /nfs/dbraw/zinc/35/29/67/210352967.db2.gz UBDHNKIQTDJSKD-RFRKOGIWSA-N 1 0 336.395 4.025 50 5 EIBARO CCc1nc2c(c(C)c(C)n2CCCOC)c2nc3ccccc3n21 ZINC000006665401 564095673 /nfs/dbraw/zinc/09/56/73/564095673.db2.gz BZVFASOQNDGDHR-UHFFFAOYSA-N 1 0 336.439 4.053 50 5 EIBARO O=[N+]([O-])c1ccc(C[NH+]2CCC(c3cc4ccccc4[nH]3)CC2)cc1 ZINC000065966278 564122628 /nfs/dbraw/zinc/12/26/28/564122628.db2.gz PHHXFOVCRPBIHY-UHFFFAOYSA-N 1 0 335.407 4.456 50 5 EIBARO O=[N+]([O-])c1cccc(CN2CCn3cccc3[C@@H]2c2ccccc2)c1 ZINC000030588876 564157004 /nfs/dbraw/zinc/15/70/04/564157004.db2.gz VPNGCEAOPFCEFC-FQEVSTJZSA-N 1 0 333.391 4.002 50 5 EIBARO C[N@+]12CCCC[C@H]1[C@H](OC(=O)C1(c3ccccc3)CCCC1)CCC2 ZINC000245380448 564169145 /nfs/dbraw/zinc/16/91/45/564169145.db2.gz ZIVXSNSWRIBHKJ-MIZPHKNDSA-N 1 0 342.503 4.203 50 5 EIBARO Cc1cc(C)c(C(=O)OC[C@H]2CCC[N@@+]3(C)CCCC[C@@H]23)cc1C ZINC000252441138 524245260 /nfs/dbraw/zinc/24/52/60/524245260.db2.gz HXRDLTAYKDJZSA-KAGYGMCKSA-N 1 0 330.492 4.178 50 5 EIBARO CCOc1ccc(C(=O)OCC[C@@H]2CCC[N@@+]3(C)CCCC[C@H]23)cc1 ZINC000252441178 564118426 /nfs/dbraw/zinc/11/84/26/564118426.db2.gz JKGLLRLAYPIYPO-UCNVEGJOSA-N 1 0 346.491 4.041 50 5 EIBARO CC(C)[N+]12CCC(CC1)[C@@H](C(O)(c1ccccc1)c1ccccc1)C2 ZINC000001247021 564062678 /nfs/dbraw/zinc/06/26/78/564062678.db2.gz AZENWOFHMAQIEC-GJFCNDCISA-N 1 0 336.499 4.188 50 5 EIBARO CCOc1ccc([C@@H]2CCC[N@@H+]2Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000012800431 564135606 /nfs/dbraw/zinc/13/56/06/564135606.db2.gz VHXCFHNMQRYDJW-IBGZPJMESA-N 1 0 326.396 4.331 50 5 EIBARO O=[N+]([O-])c1ccccc1C[N@@H+]1CCC[C@@H](c2nc3ccccc3o2)C1 ZINC000029826071 564154280 /nfs/dbraw/zinc/15/42/80/564154280.db2.gz IBDKRXAWMLXLFT-OAHLLOKOSA-N 1 0 337.379 4.116 50 5 EIBARO COC(=O)c1ccc(C[N+](C)(C)C[C@@H]2[C@H](C)C=C(C)C[C@@H]2C)cc1 ZINC000002370497 209844263 /nfs/dbraw/zinc/84/42/63/209844263.db2.gz WBDRYJJPLIJBNL-FUHIMQAGSA-N 1 0 330.492 4.288 50 5 EIBARO c1ccn2c(c1)nnc2C[NH2+]Cc1c2ccccc2cc2ccccc21 ZINC000039976558 213247995 /nfs/dbraw/zinc/24/79/95/213247995.db2.gz AAWWJDTYLIIKFC-UHFFFAOYSA-N 1 0 338.414 4.326 50 5 EIBARO O=[N+]([O-])c1cccc(C[NH2+]CCc2ccc(Cl)cc2Cl)c1 ZINC000019642785 212053227 /nfs/dbraw/zinc/05/32/27/212053227.db2.gz SMAUYPSNMNBHEY-UHFFFAOYSA-N 1 0 325.195 4.234 50 5 EIBARO CNc1cc2c(cc1C)nc1cc(C)c(NC)cc1[n+]2-c1ccccc1 ZINC000095918026 563977755 /nfs/dbraw/zinc/97/77/55/563977755.db2.gz LNACRURVDZZESN-UHFFFAOYSA-O 1 0 343.454 4.365 50 5 EIBARO CC(C)(C)c1ccc(CC[C@H]2OC[C@@H](C[N+]3(C)CCCCC3)O2)cc1 ZINC000000202505 563988399 /nfs/dbraw/zinc/98/83/99/563988399.db2.gz DWPLDLNFZDPPMG-RTWAWAEBSA-N 1 0 346.535 4.289 50 5 EIBARO Cn1c(-c2cccc([N+](=O)[O-])c2)c[nH+]c1NCc1ccccc1Cl ZINC000004678573 210244039 /nfs/dbraw/zinc/24/40/39/210244039.db2.gz HNBCNDZDWFJTEA-UHFFFAOYSA-N 1 0 342.786 4.261 50 5 EIBARO Cc1ccc2c(c1)cc(-c1ccc3c(ccc(C)c3[N+](=O)[O-])n1)c[n+]2C ZINC000004512738 210209924 /nfs/dbraw/zinc/20/99/24/210209924.db2.gz FERKDUNGBUMSGL-UHFFFAOYSA-N 1 0 344.394 4.405 50 5 EIBARO CC[N+](CC)(CC)CCCOC(=O)C1(c2ccccc2)CCCC1 ZINC000002304659 209838866 /nfs/dbraw/zinc/83/88/66/209838866.db2.gz BOPKANDKDYEOKA-UHFFFAOYSA-N 1 0 332.508 4.308 50 5 EIBARO O=[N+]([O-])c1cc(F)ccc1NCc1ccccc1C[NH+]1CCCCC1 ZINC000037122335 213133035 /nfs/dbraw/zinc/13/30/35/213133035.db2.gz FGROMNCOHXTIET-UHFFFAOYSA-N 1 0 343.402 4.332 50 5 EIBARO CC(C)(C)C1CCC([NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC000004007750 564159958 /nfs/dbraw/zinc/15/99/58/564159958.db2.gz DCKVXELFNDRJRN-UHFFFAOYSA-N 1 0 345.487 4.322 50 5 EIBARO COc1ccc(C[N@H+](C2CC2)[C@H]2CCc3ccccc32)cc1[N+](=O)[O-] ZINC000071841052 564175842 /nfs/dbraw/zinc/17/58/42/564175842.db2.gz MYUBXSRHDQGDJR-SFHVURJKSA-N 1 0 338.407 4.255 50 5 EIBARO CC[C@@H]1C=C(c2ccc([N+](=O)[O-])cc2)O[C@@H]([NH+]2CCCCC2)[C@@H]1C ZINC000055178339 214284381 /nfs/dbraw/zinc/28/43/81/214284381.db2.gz UKBFXKYZXNIXTF-SPYBWZPUSA-N 1 0 330.428 4.440 50 5 EIBARO CC[C@@H]1C=C(c2ccc([N+](=O)[O-])cc2)O[C@H]([NH+]2CCCCC2)[C@@H]1C ZINC000055178336 214284515 /nfs/dbraw/zinc/28/45/15/214284515.db2.gz UKBFXKYZXNIXTF-CLCXKQKWSA-N 1 0 330.428 4.440 50 5 EIBARO CCN(CC)c1ccc2nc3ccc(N)cc3[n+](-c3ccccc3)c2c1 ZINC000004271978 210156378 /nfs/dbraw/zinc/15/63/78/210156378.db2.gz GVXANNXCNJZRKF-UHFFFAOYSA-O 1 0 343.454 4.093 50 5 EIBARO CCCOc1ccc([C@@](O)(CC[N+](C)(C)C)C2CCCCC2)cc1 ZINC000001798301 209795562 /nfs/dbraw/zinc/79/55/62/209795562.db2.gz ZSQJTOZTOGOMSQ-OAQYLSRUSA-N 1 0 334.524 4.340 50 5 EIBARO Cc1cc(C)c(C(=O)OC[C@@H]2CCC[N@@+]3(C)CCCC[C@H]23)cc1C ZINC000252460756 524245445 /nfs/dbraw/zinc/24/54/45/524245445.db2.gz HXRDLTAYKDJZSA-CZTZKLFOSA-N 1 0 330.492 4.178 50 5 EIBARO CCC[N+]12CCC(CC1)[C@H](C(O)(c1ccccc1)c1ccccc1)C2 ZINC000000982208 563367064 /nfs/dbraw/zinc/36/70/64/563367064.db2.gz AFNMDAKSJAJEJB-HWDGFJGFSA-N 1 0 336.499 4.189 50 5 EIBARO Cc1ccccc1C(O)(c1ccccc1C)[C@@H]1C[N+]2(C)CCC1CC2 ZINC000001240605 564062612 /nfs/dbraw/zinc/06/26/12/564062612.db2.gz CNIGOONYHPRPAV-HWDGFJGFSA-N 1 0 336.499 4.026 50 5 EIBARO C[C@@H](c1ccc(C(=O)O[C@@H](C)CC[N+](C)(C)C)o1)c1ccccc1 ZINC000001906520 564089373 /nfs/dbraw/zinc/08/93/73/564089373.db2.gz FGPQKYITWNJHON-JKSUJKDBSA-N 1 0 330.448 4.073 50 5 biogenic EIBARO O=[N+]([O-])c1ccccc1C[NH+]1CCC(c2cc3ccccc3[nH]2)CC1 ZINC000058345099 564158775 /nfs/dbraw/zinc/15/87/75/564158775.db2.gz ZEZKHKOGPRACQV-UHFFFAOYSA-N 1 0 335.407 4.456 50 5 EIBARO O=[N+]([O-])c1ccc(CC[N@@H+]2CCn3cccc3[C@@H]2c2ccccc2)cc1 ZINC000059402857 214619774 /nfs/dbraw/zinc/61/97/74/214619774.db2.gz CUIWBHOQXDZJJM-NRFANRHFSA-N 1 0 347.418 4.044 50 5 EIBARO CCN(CC)c1ccc2nc3ccc(=[N+](CC)CC)cc-3sc2c1 ZINC000004261933 210154695 /nfs/dbraw/zinc/15/46/95/210154695.db2.gz JXBCJUPBVRELNY-UHFFFAOYSA-N 1 0 340.516 4.059 50 5 EIBARO CCCOc1ccc([C@](O)(CC[N+](C)(C)C)C2CCCCC2)cc1 ZINC000001798302 209796017 /nfs/dbraw/zinc/79/60/17/209796017.db2.gz ZSQJTOZTOGOMSQ-NRFANRHFSA-N 1 0 334.524 4.340 50 5 EIBARO Cc1cc(C)c(C(=O)OC[C@@H]2CCC[N@+]3(C)CCCC[C@H]23)cc1C ZINC000252460757 564118690 /nfs/dbraw/zinc/11/86/90/564118690.db2.gz HXRDLTAYKDJZSA-DWLFOUALSA-N 1 0 330.492 4.178 50 5 EIBARO Cc1ccc(C)n1C1CC[NH+](Cc2cccc([N+](=O)[O-])c2C)CC1 ZINC000058412878 564159037 /nfs/dbraw/zinc/15/90/37/564159037.db2.gz HTKLTIBNMPOYDW-UHFFFAOYSA-N 1 0 327.428 4.159 50 5 EIBARO O=[N+]([O-])c1ccc(CC[N@@H+]2CCn3cccc3[C@H]2c2ccccc2)cc1 ZINC000059402855 564161192 /nfs/dbraw/zinc/16/11/92/564161192.db2.gz CUIWBHOQXDZJJM-OAQYLSRUSA-N 1 0 347.418 4.044 50 5 EIBARO C[NH+](C)[C@H](CNc1ccc([N+](=O)[O-])c2cnccc12)C1CCCCC1 ZINC000032927003 563836451 /nfs/dbraw/zinc/83/64/51/563836451.db2.gz UVTUXJHNNZXRGO-LJQANCHMSA-N 1 0 342.443 4.065 50 5 EIBARO C[N@+]1(Cc2ccccc2)OC[C@@H]2COc3ccc4ccccc4c3[C@@H]21 ZINC000250858205 564112152 /nfs/dbraw/zinc/11/21/52/564112152.db2.gz SCTKXQCUZBTNBI-CDNPAEQRSA-N 1 0 332.423 4.482 50 5 EIBARO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(-c3ccccc3)cc2)cc1 ZINC000008436375 564165299 /nfs/dbraw/zinc/16/52/99/564165299.db2.gz XDRMMKZFWJVHIT-UHFFFAOYSA-N 1 0 347.418 4.464 50 5 EIBARO C[C@H]1CCCC[N@@H+]1Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1 ZINC000040119607 564168163 /nfs/dbraw/zinc/16/81/63/564168163.db2.gz HRAUREYCDQVQGB-AWEZNQCLSA-N 1 0 326.400 4.108 50 5 EIBARO Cc1nc2cc3ccccc3cc2c(=O)n1CCC[NH2+]C1CCCCC1 ZINC000001831120 563413705 /nfs/dbraw/zinc/41/37/05/563413705.db2.gz WQGDATIRVNAUPD-UHFFFAOYSA-N 1 0 349.478 4.171 50 5 EIBARO CC(C)(C)c1ccc(CC[C@H]2OC[C@H](C[N+]3(C)CCCCC3)O2)cc1 ZINC000000202510 563988408 /nfs/dbraw/zinc/98/84/08/563988408.db2.gz DWPLDLNFZDPPMG-SFTDATJTSA-N 1 0 346.535 4.289 50 5 EIBARO C/C=C1/C[N@+]2(CCC)CC[C@@]34c5ccccc5NC3=C(C=O)[C@H]1C[C@@H]42 ZINC000524730571 564103731 /nfs/dbraw/zinc/10/37/31/564103731.db2.gz NNGQLOSIKGOGJJ-QPVSUSLUSA-O 1 0 335.471 4.431 50 5 EIBARO CC(C)(C)CC(C)(C)c1ccc(OC[C@@H](O)C[N+]2(C)CCCC2)cc1 ZINC000017112799 564116464 /nfs/dbraw/zinc/11/64/64/564116464.db2.gz LOEMEACAKGWBOL-IBGZPJMESA-N 1 0 348.551 4.381 50 5 EIBARO CCCOc1ccc(C(=O)OC[C@@H]2CCC[N@@+]3(C)CCCC[C@H]23)cc1 ZINC000252441459 564118423 /nfs/dbraw/zinc/11/84/23/564118423.db2.gz WRNCXQUMXVISMV-CZTZKLFOSA-N 1 0 346.491 4.041 50 5 EIBARO Cn1c(-c2ccc(Cl)cc2)c[nH+]c1NCc1cccc([N+](=O)[O-])c1 ZINC000004678449 210245268 /nfs/dbraw/zinc/24/52/68/210245268.db2.gz VWFBFDVTCTZVLF-UHFFFAOYSA-N 1 0 342.786 4.261 50 5 EIBARO O=[N+]([O-])c1ccc(C[N@@H+]2CCCn3cccc3[C@@H]2c2ccccc2)cc1 ZINC000036347916 213086652 /nfs/dbraw/zinc/08/66/52/213086652.db2.gz OOWKUSLQDRTJPX-NRFANRHFSA-N 1 0 347.418 4.392 50 5 EIBARO CC1CC[NH+](Cc2nc3ccccc3c3nc4ccccc4n32)CC1 ZINC000012420729 211374500 /nfs/dbraw/zinc/37/45/00/211374500.db2.gz DPAPSIKYULTIJH-UHFFFAOYSA-N 1 0 330.435 4.268 50 5 EIBARO Cc1cc(N[C@H](C[NH+]2CCCC2)c2ccccc2)ccc1[N+](=O)[O-] ZINC000071952022 563852335 /nfs/dbraw/zinc/85/23/35/563852335.db2.gz OORCTFQHGRVEGU-GOSISDBHSA-N 1 0 325.412 4.152 50 5 EIBARO O=[N+]([O-])c1ccc2c(C3=CC[N@H+](Cc4ccccc4)CC3)c[nH]c2c1 ZINC000169677489 564098089 /nfs/dbraw/zinc/09/80/89/564098089.db2.gz PUSWMOXURSNMOS-UHFFFAOYSA-N 1 0 333.391 4.365 50 5 EIBARO Cc1c(C[NH+]2CCC(N(C)c3ccccc3)CC2)cccc1[N+](=O)[O-] ZINC000065956285 564122560 /nfs/dbraw/zinc/12/25/60/564122560.db2.gz DACLGYQTXNUDJT-UHFFFAOYSA-N 1 0 339.439 4.004 50 5 EIBARO CCN(CC)c1ccc2nc3ccc(=[NH2+])cc-3n(-c3ccccc3)c2c1 ZINC000138876050 564129623 /nfs/dbraw/zinc/12/96/23/564129623.db2.gz GVXANNXCNJZRKF-UHFFFAOYSA-N 1 0 342.446 4.456 50 5 EIBARO Cc1ccc(-c2c[nH+]c(NCc3cccc([N+](=O)[O-])c3)n2C)cc1C ZINC000004678759 210245373 /nfs/dbraw/zinc/24/53/73/210245373.db2.gz ZARKAMRUPNIUOQ-UHFFFAOYSA-N 1 0 336.395 4.224 50 5 EIBARO O=[N+]([O-])c1ccccc1-c1ccc(C[N@@H+]2CCc3ccccc3C2)o1 ZINC000023280508 212366811 /nfs/dbraw/zinc/36/68/11/212366811.db2.gz FCUPAQJSHGQWNM-UHFFFAOYSA-N 1 0 334.375 4.413 50 5 EIBARO O=[N+]([O-])c1ccccc1NC1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1 ZINC000012359763 211355843 /nfs/dbraw/zinc/35/58/43/211355843.db2.gz BAMBRAKLPMTTIS-AYHJJNSGSA-N 1 0 337.423 4.202 50 5 EIBARO CCOc1ccc(C(=O)OCC[C@H]2CCC[N@+]3(C)CCCC[C@H]23)cc1 ZINC000252460952 520921292 /nfs/dbraw/zinc/92/12/92/520921292.db2.gz JKGLLRLAYPIYPO-ZNLUXHQJSA-N 1 0 346.491 4.041 50 5 EIBARO CCC1=C(c2ccccc2)[N+](=O)[C@](C)(c2cccc([N+](=O)[O-])c2)N1O ZINC000033448237 564031578 /nfs/dbraw/zinc/03/15/78/564031578.db2.gz SDZRPNLBUMBYQY-GOSISDBHSA-N 1 0 340.359 4.030 50 5 EIBARO C[C@@H]([NH2+][C@H](C)c1cccc(-n2ccnc2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000095968743 564143226 /nfs/dbraw/zinc/14/32/26/564143226.db2.gz PPSYKEKEXFRLGF-HUUCEWRRSA-N 1 0 336.395 4.192 50 5 EIBARO Cc1cc(C[N@@H+]2CCC[C@H]2CC(=O)c2ccccc2)ccc1[N+](=O)[O-] ZINC000096011454 564144688 /nfs/dbraw/zinc/14/46/88/564144688.db2.gz QKXOUNVALISEQQ-SFHVURJKSA-N 1 0 338.407 4.141 50 5 EIBARO CC1CCC([N@H+](Cc2cc([N+](=O)[O-])cc3c2OCOC3)C2CC2)CC1 ZINC000052104029 214118122 /nfs/dbraw/zinc/11/81/22/214118122.db2.gz YQYVJIDSHQLSIY-UHFFFAOYSA-N 1 0 346.427 4.004 50 5 EIBARO C[C@@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)Cc1cc(F)cc2cccnc21 ZINC000040086043 213259361 /nfs/dbraw/zinc/25/93/61/213259361.db2.gz GNGWFIQXJXLCNL-ZDUSSCGKSA-N 1 0 339.370 4.475 50 5 EIBARO C[C@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)Cc1cc(F)cc2cccnc21 ZINC000040086044 213258775 /nfs/dbraw/zinc/25/87/75/213258775.db2.gz GNGWFIQXJXLCNL-CYBMUJFWSA-N 1 0 339.370 4.475 50 5 EIBARO CC[NH+](CC)CCn1c2ccc(F)cc2c2nc3ccccc3nc21 ZINC000009419582 211081495 /nfs/dbraw/zinc/08/14/95/211081495.db2.gz LHVQUZVOCOUNPW-UHFFFAOYSA-N 1 0 336.414 4.219 50 5 EIBARO CC[NH+](CC)CCn1c2ccc(C)cc2c2nc3ccccc3nc21 ZINC000005049930 210374242 /nfs/dbraw/zinc/37/42/42/210374242.db2.gz ZELKVDGRMSLFAM-UHFFFAOYSA-N 1 0 332.451 4.388 50 5 EIBARO C[N@+]12CCCC[C@H]1[C@@H](OC(=O)C1(c3ccccc3)CCCC1)CCC2 ZINC000245380449 525358383 /nfs/dbraw/zinc/35/83/83/525358383.db2.gz ZIVXSNSWRIBHKJ-SXWKCWPCSA-N 1 0 342.503 4.203 50 5 EIBARO CC(C)=CCC[C@@H](C)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000004981041 563993622 /nfs/dbraw/zinc/99/36/22/563993622.db2.gz LRUBMTXSUMGFGM-QGZVFWFLSA-N 1 0 331.460 4.099 50 5 EIBARO Cc1ccccc1C(O)(c1ccccc1C)[C@H]1C[N+]2(C)CCC1CC2 ZINC000001240604 564062622 /nfs/dbraw/zinc/06/26/22/564062622.db2.gz CNIGOONYHPRPAV-GJFCNDCISA-N 1 0 336.499 4.026 50 5 EIBARO CC(C)[N+]12CCC(CC1)[C@H](C(O)(c1ccccc1)c1ccccc1)C2 ZINC000001247020 564062682 /nfs/dbraw/zinc/06/26/82/564062682.db2.gz AZENWOFHMAQIEC-HWDGFJGFSA-N 1 0 336.499 4.188 50 5 EIBARO C[C@H](CC[N+](C)(C)C)OC(=O)c1ccc([C@H](C)c2ccccc2)o1 ZINC000001906522 564089349 /nfs/dbraw/zinc/08/93/49/564089349.db2.gz FGPQKYITWNJHON-HZPDHXFCSA-N 1 0 330.448 4.073 50 5 biogenic EIBARO C[C@@H]1CCCC[N@@H+]1CCCCNc1ccc([N+](=O)[O-])c2cccnc12 ZINC000071811037 564175611 /nfs/dbraw/zinc/17/56/11/564175611.db2.gz QSEVNZYPMDTJOJ-OAHLLOKOSA-N 1 0 342.443 4.210 50 5 EIBARO