smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(Nc2[nH+]cnc3[nH]c(-c4cccc([N+](=O)[O-])c4)cc32)cc1 ZINC000011906994 206286762 /nfs/dbraw/zinc/28/67/62/206286762.db2.gz WZQPPTFKRSIFIE-UHFFFAOYSA-N 1 2 361.361 4.285 50 5 FIBALO O=[N+]([O-])c1ccc(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)c(Cl)c1 ZINC000055440330 136126662 /nfs/dbraw/zinc/12/66/62/136126662.db2.gz UBQOVEOBOJSMOX-UHFFFAOYSA-N 1 2 366.248 4.224 50 5 FIBALO Cc1ccc(NC(=O)[C@@H](c2cccc([N+](=O)[O-])c2)[NH+]2CCCCC2)cc1 ZINC000075156528 571157110 /nfs/dbraw/zinc/15/71/10/571157110.db2.gz LBZXKNLMCANQEW-LJQANCHMSA-N 1 2 353.422 4.069 50 5 FIBALO COc1cccc([C@H](Nc2ccc([N+](=O)[O-])cc2Cl)c2[nH+]ccn2C)c1 ZINC000012579351 571185649 /nfs/dbraw/zinc/18/56/49/571185649.db2.gz RWZBGYWXWGGYAA-KRWDZBQOSA-N 1 2 372.812 4.192 50 5 FIBALO CCOC(=O)c1c[nH+]c2ccc(C)cc2c1Nc1cccc([N+](=O)[O-])c1 ZINC000000939532 571130604 /nfs/dbraw/zinc/13/06/04/571130604.db2.gz YFBPPVIDNKMHRO-UHFFFAOYSA-N 1 2 351.362 4.372 50 5 FIBALO Cn1cc[nH+]c1[C@@H](Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1F ZINC000012575376 571185317 /nfs/dbraw/zinc/18/53/17/571185317.db2.gz ZKANRVOKLLMDBC-INIZCTEOSA-N 1 2 360.776 4.322 50 5 FIBALO O=[N+]([O-])c1ccc(-c2noc(C[N@@H+]3CCC[C@H]3c3ccsc3)n2)cc1 ZINC000048355398 205161626 /nfs/dbraw/zinc/16/16/26/205161626.db2.gz CTUGVHJATGNOQP-HNNXBMFYSA-N 1 2 356.407 4.043 50 5 FIBALO O=[N+]([O-])c1ccc(-c2noc(C[N@H+]3CCC[C@H]3c3ccsc3)n2)cc1 ZINC000048355398 205161632 /nfs/dbraw/zinc/16/16/32/205161632.db2.gz CTUGVHJATGNOQP-HNNXBMFYSA-N 1 2 356.407 4.043 50 5 FIBALO Cc1cccc(NC(=O)[C@@H](c2cccc([N+](=O)[O-])c2)[NH+]2CCCCC2)c1 ZINC000059878591 570796561 /nfs/dbraw/zinc/79/65/61/570796561.db2.gz YWUBOARTQGPBMA-LJQANCHMSA-N 1 2 353.422 4.069 50 5 FIBALO Cc1cc(NCCc2c[nH]c3ccccc23)nc(-c2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000032935585 570873292 /nfs/dbraw/zinc/87/32/92/570873292.db2.gz RFPVWGQQUUXCTE-UHFFFAOYSA-N 1 2 373.416 4.496 50 5 FIBALO O=[N+]([O-])c1ccc(N2CC[NH+](Cc3c(Cl)cccc3Cl)CC2)cc1 ZINC000055292004 136126385 /nfs/dbraw/zinc/12/63/85/136126385.db2.gz IEMDMTUFSNXVET-UHFFFAOYSA-N 1 2 366.248 4.224 50 5 FIBALO O=[N+]([O-])c1ccc(N2CC[NH+](Cc3cccc(Cl)c3Cl)CC2)cc1 ZINC000055543303 136126993 /nfs/dbraw/zinc/12/69/93/136126993.db2.gz PAVRTNNOJRTMMO-UHFFFAOYSA-N 1 2 366.248 4.224 50 5 FIBALO COc1ccc(C=CC(=O)Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000097405326 570683010 /nfs/dbraw/zinc/68/30/10/570683010.db2.gz OYFVQIYKKWXJQT-QINSGFPZSA-N 1 2 354.409 4.470 50 5 FIBALO Cn1cc[nH+]c1[C@@H](Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc(F)cc1 ZINC000012560353 571182651 /nfs/dbraw/zinc/18/26/51/571182651.db2.gz QCHVMTVYKRLPTA-INIZCTEOSA-N 1 2 360.776 4.322 50 5 FIBALO O=[N+]([O-])c1ccc(N2CC[NH+](Cc3ccc(Cl)cc3Cl)CC2)cc1 ZINC000055007617 571318072 /nfs/dbraw/zinc/31/80/72/571318072.db2.gz FCPHHCYACJJUAX-UHFFFAOYSA-N 1 2 366.248 4.224 50 5 FIBALO CCC[N@H+](Cn1ncc2ccc([N+](=O)[O-])cc21)[C@H]1CCc2ccccc21 ZINC000058172444 205253847 /nfs/dbraw/zinc/25/38/47/205253847.db2.gz DCEBUYXICDPMFU-IBGZPJMESA-N 1 2 350.422 4.302 50 5 FIBALO CCC[N@@H+](Cn1ncc2ccc([N+](=O)[O-])cc21)[C@H]1CCc2ccccc21 ZINC000058172444 205253851 /nfs/dbraw/zinc/25/38/51/205253851.db2.gz DCEBUYXICDPMFU-IBGZPJMESA-N 1 2 350.422 4.302 50 5 FIBALO O=[N+]([O-])c1ccc(N2CC[NH+](Cc3ccc(Cl)s3)CC2)c(Cl)c1 ZINC000018899253 571124709 /nfs/dbraw/zinc/12/47/09/571124709.db2.gz DPALZADOYLOOCB-UHFFFAOYSA-N 1 2 372.277 4.285 50 5 FIBALO COc1ccccc1[C@H](Nc1ccc([N+](=O)[O-])cc1Cl)c1[nH+]ccn1C ZINC000012551330 571179688 /nfs/dbraw/zinc/17/96/88/571179688.db2.gz MESBMSDWHNALCB-KRWDZBQOSA-N 1 2 372.812 4.192 50 5 FIBALO O=[N+]([O-])c1ccc2[nH]c(SCc3cn4cc(Cl)ccc4[nH+]3)nc2c1 ZINC000013136868 571323036 /nfs/dbraw/zinc/32/30/36/571323036.db2.gz SPNHUUZBTTUCHI-UHFFFAOYSA-N 1 2 359.798 4.065 50 5 aggregator FIBALO O=C(Nc1cccc2ccccc21)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000006550382 204253234 /nfs/dbraw/zinc/25/32/34/204253234.db2.gz FSAWKPPSTYEYQR-UHFFFAOYSA-N 1 2 358.357 4.186 50 5 FIBALO Cc1cccn2cc(-c3cccc(NC(=O)c4cccc([N+](=O)[O-])c4)c3)[nH+]c12 ZINC000008833833 204346856 /nfs/dbraw/zinc/34/68/56/204346856.db2.gz KNPFRSQCROXMLN-UHFFFAOYSA-N 1 2 372.384 4.470 50 5 FIBALO O=[N+]([O-])c1ccc(-c2noc(C[N@@H+]3CCC[C@@H]3c3ccsc3)n2)cc1 ZINC000048355397 205161170 /nfs/dbraw/zinc/16/11/70/205161170.db2.gz CTUGVHJATGNOQP-OAHLLOKOSA-N 1 2 356.407 4.043 50 5 FIBALO O=[N+]([O-])c1ccc(-c2noc(C[N@H+]3CCC[C@@H]3c3ccsc3)n2)cc1 ZINC000048355397 205161174 /nfs/dbraw/zinc/16/11/74/205161174.db2.gz CTUGVHJATGNOQP-OAHLLOKOSA-N 1 2 356.407 4.043 50 5 FIBALO Cc1cccc(C)c1NC(=O)[C@H](c1cccc([N+](=O)[O-])c1)[NH+]1CCCCC1 ZINC000057292231 205237232 /nfs/dbraw/zinc/23/72/32/205237232.db2.gz KQOQYXRJXSPTCI-FQEVSTJZSA-N 1 2 367.449 4.377 50 5 FIBALO C[N@@H+](Cc1ccc(Br)c([N+](=O)[O-])c1)Cc1ccccc1F ZINC000157795947 571141877 /nfs/dbraw/zinc/14/18/77/571141877.db2.gz PVDLYISNKKZJMD-UHFFFAOYSA-N 1 2 353.191 4.128 50 5 FIBALO C[N@H+](Cc1ccc(Br)c([N+](=O)[O-])c1)Cc1ccccc1F ZINC000157795947 571141875 /nfs/dbraw/zinc/14/18/75/571141875.db2.gz PVDLYISNKKZJMD-UHFFFAOYSA-N 1 2 353.191 4.128 50 5 FIBALO COc1cccc([C@@H](Nc2ccc([N+](=O)[O-])cc2Cl)c2[nH+]ccn2C)c1 ZINC000012579344 207396757 /nfs/dbraw/zinc/39/67/57/207396757.db2.gz RWZBGYWXWGGYAA-QGZVFWFLSA-N 1 2 372.812 4.192 50 5 FIBALO Cn1cc[nH+]c1[C@@H](Nc1ccc2ncccc2c1[N+](=O)[O-])c1ccccc1 ZINC000042109728 208289738 /nfs/dbraw/zinc/28/97/38/208289738.db2.gz XYBRJOTXKGNPSI-SFHVURJKSA-N 1 2 359.389 4.078 50 5 FIBALO Cc1cc(N[C@@H]2CCO[C@@H](CC(C)C)C2)nc(-c2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000095990655 209092957 /nfs/dbraw/zinc/09/29/57/209092957.db2.gz RDQBILJEWWVROC-AEFFLSMTSA-N 1 2 370.453 4.366 50 5 FIBALO O=[N+]([O-])c1ccc(NCc2ccc(-n3cc[nH+]c3)cc2)c(C(F)(F)F)c1 ZINC000089787914 571273136 /nfs/dbraw/zinc/27/31/36/571273136.db2.gz IUCYPMCHKIPOGQ-UHFFFAOYSA-N 1 2 362.311 4.411 50 5 FIBALO C[N@@H+](Cc1cccc(Cl)c1Cl)Cn1ncc2cc([N+](=O)[O-])ccc21 ZINC000022310904 571336548 /nfs/dbraw/zinc/33/65/48/571336548.db2.gz AKQPYKAXACWGAD-UHFFFAOYSA-N 1 2 365.220 4.341 50 5 FIBALO C[N@H+](Cc1cccc(Cl)c1Cl)Cn1ncc2cc([N+](=O)[O-])ccc21 ZINC000022310904 571336549 /nfs/dbraw/zinc/33/65/49/571336549.db2.gz AKQPYKAXACWGAD-UHFFFAOYSA-N 1 2 365.220 4.341 50 5 FIBALO O=[N+]([O-])c1ccc(Cl)c(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c1 ZINC000055543997 132303502 /nfs/dbraw/zinc/30/35/02/132303502.db2.gz UDYRAJKAHPAFJL-UHFFFAOYSA-N 1 2 366.248 4.224 50 5 FIBALO CCC[N@H+](Cn1ncc2cc([N+](=O)[O-])ccc21)[C@H]1CCc2ccccc21 ZINC000058162801 571348945 /nfs/dbraw/zinc/34/89/45/571348945.db2.gz NHQQWXODDYLIFC-FQEVSTJZSA-N 1 2 350.422 4.302 50 5 FIBALO CCC[N@@H+](Cn1ncc2cc([N+](=O)[O-])ccc21)[C@H]1CCc2ccccc21 ZINC000058162801 571348946 /nfs/dbraw/zinc/34/89/46/571348946.db2.gz NHQQWXODDYLIFC-FQEVSTJZSA-N 1 2 350.422 4.302 50 5 FIBALO O=[N+]([O-])c1ccc([C@H]2N(Cc3ccccc3)CC[C@H]3CCCC[N@@H+]32)cc1 ZINC000001033188 209385887 /nfs/dbraw/zinc/38/58/87/209385887.db2.gz CPSBVMNHKZOJSO-CTNGQTDRSA-N 1 2 351.450 4.354 50 5 FIBALO O=[N+]([O-])c1ccc([C@H]2N(Cc3ccccc3)CC[C@H]3CCCC[N@H+]32)cc1 ZINC000001033188 209385888 /nfs/dbraw/zinc/38/58/88/209385888.db2.gz CPSBVMNHKZOJSO-CTNGQTDRSA-N 1 2 351.450 4.354 50 5 FIBALO Cc1cc(N[C@H]2CCO[C@H](CC(C)C)C2)nc(-c2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000095990654 209093741 /nfs/dbraw/zinc/09/37/41/209093741.db2.gz RDQBILJEWWVROC-FUHWJXTLSA-N 1 2 370.453 4.366 50 5 FIBALO O=[N+]([O-])c1cc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)ccc1Cl ZINC000055543499 132303366 /nfs/dbraw/zinc/30/33/66/132303366.db2.gz HYRDQFAFQDBRJX-UHFFFAOYSA-N 1 2 366.248 4.224 50 5 FIBALO COc1cccc2c1oc(=O)c1c(N)[nH+]c3c(c21)C[C@@H](C(C)(C)C)CC3 ZINC000002841735 570536069 /nfs/dbraw/zinc/53/60/69/570536069.db2.gz GTDSPNPQXFBICR-NSHDSACASA-N 1 2 352.434 4.083 50 5 FIBALO CCC[N@H+](Cn1ncc2ccc([N+](=O)[O-])cc21)[C@@H]1CCc2ccccc21 ZINC000058172441 571349055 /nfs/dbraw/zinc/34/90/55/571349055.db2.gz DCEBUYXICDPMFU-LJQANCHMSA-N 1 2 350.422 4.302 50 5 FIBALO CCC[N@@H+](Cn1ncc2ccc([N+](=O)[O-])cc21)[C@@H]1CCc2ccccc21 ZINC000058172441 571349056 /nfs/dbraw/zinc/34/90/56/571349056.db2.gz DCEBUYXICDPMFU-LJQANCHMSA-N 1 2 350.422 4.302 50 5 FIBALO O=[N+]([O-])c1ccc2[nH]c(C(Cl)=Cc3ccc(-n4cc[nH+]c4)cc3)nc2c1 ZINC000051123454 1082727353 /nfs/dbraw/zinc/72/73/53/1082727353.db2.gz AWYOUFTYFYYEDZ-OQLLNIDSSA-N 1 2 365.780 4.394 50 5 FIBALO CCc1cccc(CC)c1NC(=O)C[N@H+](C)[C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000009691873 207282143 /nfs/dbraw/zinc/28/21/43/207282143.db2.gz NFXWHILUDGANGX-HNNXBMFYSA-N 1 2 369.465 4.351 50 5 FIBALO CCc1cccc(CC)c1NC(=O)C[N@@H+](C)[C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000009691873 207282145 /nfs/dbraw/zinc/28/21/45/207282145.db2.gz NFXWHILUDGANGX-HNNXBMFYSA-N 1 2 369.465 4.351 50 5 FIBALO CC(C)Cc1ccc([C@@H](O)Cn2cc[nH+]c2-c2cccc([N+](=O)[O-])c2)cc1 ZINC000040158411 208239470 /nfs/dbraw/zinc/23/94/70/208239470.db2.gz CAKRYRQHLJJLCG-FQEVSTJZSA-N 1 2 365.433 4.390 50 5 FIBALO O=[N+]([O-])c1ccc2oc(SCc3cn4cc(Cl)ccc4[nH+]3)nc2c1 ZINC000026442510 571162919 /nfs/dbraw/zinc/16/29/19/571162919.db2.gz HDYWCVKQRAKKJQ-UHFFFAOYSA-N 1 2 360.782 4.329 50 5 FIBALO CCCCNC(=O)CSc1nc2ccccc2c2[nH+]c3ccccc3n21 ZINC000002959605 571343031 /nfs/dbraw/zinc/34/30/31/571343031.db2.gz MVRSHDMXZHOXDM-UHFFFAOYSA-N 1 2 364.474 4.044 50 5 FIBALO O=C(Cn1c[nH+]cc1-c1ccc([N+](=O)[O-])cc1)Nc1cccc2ccccc21 ZINC000001172016 571164212 /nfs/dbraw/zinc/16/42/12/571164212.db2.gz YFJXLLCMAVPRLR-UHFFFAOYSA-N 1 2 372.384 4.250 50 5 aggregator FIBALO O=C(CSc1nc2ccccc2c2[nH+]c3ccccc3n21)c1ccc[nH]1 ZINC000004484646 207021605 /nfs/dbraw/zinc/02/16/05/207021605.db2.gz NJZNYQZROITPHP-UHFFFAOYSA-N 1 2 358.426 4.339 50 5 FIBALO Cc1ccc2c(C[N@H+](C)Cc3cc([N+](=O)[O-])ccc3Cl)cc(=O)oc2c1 ZINC000057517352 571344029 /nfs/dbraw/zinc/34/40/29/571344029.db2.gz QESJYFPQUGFMDD-UHFFFAOYSA-N 1 2 372.808 4.295 50 5 FIBALO Cc1ccc2c(C[N@@H+](C)Cc3cc([N+](=O)[O-])ccc3Cl)cc(=O)oc2c1 ZINC000057517352 571344030 /nfs/dbraw/zinc/34/40/30/571344030.db2.gz QESJYFPQUGFMDD-UHFFFAOYSA-N 1 2 372.808 4.295 50 5 FIBALO Cc1[nH+]c2cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc2n1-c1ccccc1 ZINC000001510400 210358700 /nfs/dbraw/zinc/35/87/00/210358700.db2.gz SCVVWRGVBUDFEH-UHFFFAOYSA-N 1 2 372.384 4.494 50 5 FIBALO Cc1[nH+]c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2n1-c1ccccc1 ZINC000001507085 571124400 /nfs/dbraw/zinc/12/44/00/571124400.db2.gz NFWVLXTXKBBPDD-UHFFFAOYSA-N 1 2 372.384 4.494 50 5 FIBALO CC[C@H](C)NC(=O)CSc1nc2ccccc2c2[nH+]c3ccccc3n21 ZINC000002959639 571342999 /nfs/dbraw/zinc/34/29/99/571342999.db2.gz WPXJPLGGTGRLSY-ZDUSSCGKSA-N 1 2 364.474 4.043 50 5 FIBALO Cn1cc[nH+]c1[C@H](Nc1ccc([N+](=O)[O-])cc1Cl)c1cccc(F)c1 ZINC000012519901 571173875 /nfs/dbraw/zinc/17/38/75/571173875.db2.gz ZOHXGZYXYOYOCK-MRXNPFEDSA-N 1 2 360.776 4.322 50 5 FIBALO Cc1cc(N[C@@H]2CCO[C@H](CC(C)C)C2)nc(-c2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000095990653 571333532 /nfs/dbraw/zinc/33/35/32/571333532.db2.gz RDQBILJEWWVROC-SJLPKXTDSA-N 1 2 370.453 4.366 50 5 FIBALO Cc1cccc(C)c1NC(=O)[C@@H](c1cccc([N+](=O)[O-])c1)[NH+]1CCCCC1 ZINC000057292230 571342463 /nfs/dbraw/zinc/34/24/63/571342463.db2.gz KQOQYXRJXSPTCI-HXUWFJFHSA-N 1 2 367.449 4.377 50 5 FIBALO Cn1cc[nH+]c1[C@H](Nc1ccc2ncccc2c1[N+](=O)[O-])c1ccccc1 ZINC000042109726 220935108 /nfs/dbraw/zinc/93/51/08/220935108.db2.gz XYBRJOTXKGNPSI-GOSISDBHSA-N 1 2 359.389 4.078 50 5 FIBALO Cc1cc(OCc2cc([N+](=O)[O-])cc3c2OCOC3)c2cccc(C)c2[nH+]1 ZINC000095992746 571333506 /nfs/dbraw/zinc/33/35/06/571333506.db2.gz WADGWZMIEJVSLW-UHFFFAOYSA-N 1 2 366.373 4.205 50 5 FIBALO CC[C@@H](C)NC(=O)CSc1nc2ccccc2c2[nH+]c3ccccc3n21 ZINC000002959637 571342990 /nfs/dbraw/zinc/34/29/90/571342990.db2.gz WPXJPLGGTGRLSY-CYBMUJFWSA-N 1 2 364.474 4.043 50 5 FIBALO O=[N+]([O-])c1ccc([C@@H]2N(Cc3ccccc3)CC[C@@H]3CCCC[N@@H+]23)cc1 ZINC000019324256 211214235 /nfs/dbraw/zinc/21/42/35/211214235.db2.gz CPSBVMNHKZOJSO-PZJWPPBQSA-N 1 2 351.450 4.354 50 5 FIBALO O=[N+]([O-])c1ccc([C@@H]2N(Cc3ccccc3)CC[C@@H]3CCCC[N@H+]23)cc1 ZINC000019324256 211214231 /nfs/dbraw/zinc/21/42/31/211214231.db2.gz CPSBVMNHKZOJSO-PZJWPPBQSA-N 1 2 351.450 4.354 50 5 FIBALO Cc1ccc(C)c(N2CC[NH+](Cc3cc([N+](=O)[O-])ccc3Cl)CC2)c1 ZINC000055292253 136126389 /nfs/dbraw/zinc/12/63/89/136126389.db2.gz NJBMAPJTOIMHTP-UHFFFAOYSA-N 1 2 359.857 4.187 50 5 FIBALO O=[N+]([O-])c1ccc(N2CC[NH+](Cc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000055543410 136127041 /nfs/dbraw/zinc/12/70/41/136127041.db2.gz XBCYIWWEBDJQDR-UHFFFAOYSA-N 1 2 366.248 4.224 50 5 FIBALO COc1cccc2c1oc(=O)c1c(N)[nH+]c3c(c21)C[C@H](C(C)(C)C)CC3 ZINC000002841736 570536088 /nfs/dbraw/zinc/53/60/88/570536088.db2.gz GTDSPNPQXFBICR-LLVKDONJSA-N 1 2 352.434 4.083 50 5 FIBALO COc1ccc([C@H](Nc2ccc([N+](=O)[O-])cc2Cl)c2[nH+]ccn2C)cc1 ZINC000012544534 571178233 /nfs/dbraw/zinc/17/82/33/571178233.db2.gz UGRKMZUPRSZHKH-KRWDZBQOSA-N 1 2 372.812 4.192 50 5 FIBALO O=[N+]([O-])c1ccc(NCCNc2ccc3ccccc3[nH+]2)c2ccncc21 ZINC000065609881 571265467 /nfs/dbraw/zinc/26/54/67/571265467.db2.gz VUBKZXAFGLGQSO-UHFFFAOYSA-N 1 2 359.389 4.215 50 5 FIBALO O=[N+]([O-])c1ccc(C[N@@H+]2CCC[C@@H]2c2nc3cc(Cl)ccc3[nH]2)cc1 ZINC000253428109 571313245 /nfs/dbraw/zinc/31/32/45/571313245.db2.gz IEMSPSPSVHSUIY-QGZVFWFLSA-N 1 2 356.813 4.462 50 5 FIBALO O=[N+]([O-])c1ccc(C[N@H+]2CCC[C@@H]2c2nc3cc(Cl)ccc3[nH]2)cc1 ZINC000253428109 571313246 /nfs/dbraw/zinc/31/32/46/571313246.db2.gz IEMSPSPSVHSUIY-QGZVFWFLSA-N 1 2 356.813 4.462 50 5 FIBALO O=C(Nc1ccc(Cl)cc1)[C@H](c1ccc([N+](=O)[O-])cc1)[NH+]1CCCCC1 ZINC000049563728 570964285 /nfs/dbraw/zinc/96/42/85/570964285.db2.gz QSPTUCLAZGPNOS-SFHVURJKSA-N 1 2 373.840 4.414 50 5 FIBALO C[C@@H](c1ccccc1Cl)[N@H+](CC(=O)Nc1ccccc1[N+](=O)[O-])C1CC1 ZINC000040149516 571085356 /nfs/dbraw/zinc/08/53/56/571085356.db2.gz KBGCMBWSDQCLJS-ZDUSSCGKSA-N 1 2 373.840 4.412 50 5 FIBALO C[C@@H](c1ccccc1Cl)[N@@H+](CC(=O)Nc1ccccc1[N+](=O)[O-])C1CC1 ZINC000040149516 571085360 /nfs/dbraw/zinc/08/53/60/571085360.db2.gz KBGCMBWSDQCLJS-ZDUSSCGKSA-N 1 2 373.840 4.412 50 5 FIBALO O=[N+]([O-])c1ccc(NCCCc2[nH]c3ccccc3[nH+]2)c(OC(F)F)c1 ZINC000095468700 571330613 /nfs/dbraw/zinc/33/06/13/571330613.db2.gz XYMHDKIQJLOADF-UHFFFAOYSA-N 1 2 362.336 4.117 50 5 FIBALO O=[N+]([O-])c1ccc(CSc2[nH+]cnc3c2cnn3-c2ccccc2)cc1 ZINC000001314298 210340566 /nfs/dbraw/zinc/34/05/66/210340566.db2.gz MGGKLYNNVBPVQY-UHFFFAOYSA-N 1 2 363.402 4.016 50 5 FIBALO Cc1cccc(NC(=O)[C@H](c2cccc([N+](=O)[O-])c2)[NH+]2CCCCC2)c1 ZINC000059878592 221127789 /nfs/dbraw/zinc/12/77/89/221127789.db2.gz YWUBOARTQGPBMA-IBGZPJMESA-N 1 2 353.422 4.069 50 5 FIBALO CCn1c2ccccc2[nH+]c1CCNc1ccc([N+](=O)[O-])c2cccnc12 ZINC000065228871 221182150 /nfs/dbraw/zinc/18/21/50/221182150.db2.gz SLYQJBSREUPYNA-UHFFFAOYSA-N 1 2 361.405 4.167 50 5 FIBALO Cc1cc(C)c2[nH+]c(C)cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)c2c1 ZINC000012421878 571097937 /nfs/dbraw/zinc/09/79/37/571097937.db2.gz CJPQMRQPYMBQES-UHFFFAOYSA-N 1 2 365.389 4.086 50 5 FIBALO O=[N+]([O-])c1ccc(C[N@@H+]2CCC[C@H]2c2nc3cc(Cl)ccc3[nH]2)cc1 ZINC000253428098 571313240 /nfs/dbraw/zinc/31/32/40/571313240.db2.gz IEMSPSPSVHSUIY-KRWDZBQOSA-N 1 2 356.813 4.462 50 5 FIBALO O=[N+]([O-])c1ccc(C[N@H+]2CCC[C@H]2c2nc3cc(Cl)ccc3[nH]2)cc1 ZINC000253428098 571313241 /nfs/dbraw/zinc/31/32/41/571313241.db2.gz IEMSPSPSVHSUIY-KRWDZBQOSA-N 1 2 356.813 4.462 50 5 FIBALO Cc1cccc2[nH+]c(CSc3nc4cc([N+](=O)[O-])ccc4s3)cn21 ZINC000001306118 210340403 /nfs/dbraw/zinc/34/04/03/210340403.db2.gz ARNKBBACPFTWFW-UHFFFAOYSA-N 1 2 356.432 4.453 50 5 FIBALO O=[N+]([O-])c1cccc(CSc2[nH+]cnc3c2cnn3-c2ccccc2)c1 ZINC000004341458 570749469 /nfs/dbraw/zinc/74/94/69/570749469.db2.gz PYXHQWKSQJXWDN-UHFFFAOYSA-N 1 2 363.402 4.016 50 5 FIBALO O=C(Nc1ccc(Cl)cc1)[C@@H](c1ccc([N+](=O)[O-])cc1)[NH+]1CCCCC1 ZINC000049563729 570964305 /nfs/dbraw/zinc/96/43/05/570964305.db2.gz QSPTUCLAZGPNOS-GOSISDBHSA-N 1 2 373.840 4.414 50 5 FIBALO Cc1cccn2cc(-c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)[nH+]c12 ZINC000008833834 571320869 /nfs/dbraw/zinc/32/08/69/571320869.db2.gz BYAOQJOQLQSRMD-UHFFFAOYSA-N 1 2 372.384 4.470 50 5 FIBALO CCN(CC)c1cc(C)c2cc(NC(=O)c3ccc([N+](=O)[O-])o3)ccc2[nH+]1 ZINC000003894444 571352967 /nfs/dbraw/zinc/35/29/67/571352967.db2.gz UAZXHXMPPCWRMW-UHFFFAOYSA-N 1 2 368.393 4.143 50 5 FIBALO Cc1[nH+]c2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc2n1-c1ccccc1 ZINC000004031668 571354298 /nfs/dbraw/zinc/35/42/98/571354298.db2.gz HPSFLTHNTSHYBW-UHFFFAOYSA-N 1 2 372.384 4.494 50 5 FIBALO CCOC(=O)c1c[nH+]c2ccc(OC)cc2c1Nc1cccc([N+](=O)[O-])c1 ZINC000000948639 219345428 /nfs/dbraw/zinc/34/54/28/219345428.db2.gz VHJNFIQLAUUAOV-UHFFFAOYSA-N 1 2 367.361 4.072 50 5 FIBALO O=[N+]([O-])c1ccc([C@H]2N(Cc3ccccc3)CC[C@@H]3CCCC[N@@H+]32)cc1 ZINC000019331821 220251317 /nfs/dbraw/zinc/25/13/17/220251317.db2.gz CPSBVMNHKZOJSO-FPOVZHCZSA-N 1 2 351.450 4.354 50 5 FIBALO O=[N+]([O-])c1ccc([C@H]2N(Cc3ccccc3)CC[C@@H]3CCCC[N@H+]32)cc1 ZINC000019331821 220251321 /nfs/dbraw/zinc/25/13/21/220251321.db2.gz CPSBVMNHKZOJSO-FPOVZHCZSA-N 1 2 351.450 4.354 50 5 FIBALO O=C(Nc1ccc(Cl)cc1)[C@H](c1cccc([N+](=O)[O-])c1)[NH+]1CCCC1 ZINC000057388500 221087158 /nfs/dbraw/zinc/08/71/58/221087158.db2.gz VKRIZZKYOXPAMH-KRWDZBQOSA-N 1 2 359.813 4.024 50 5 FIBALO O=[N+]([O-])c1ccc(Cl)c(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)c1 ZINC000055543114 132303294 /nfs/dbraw/zinc/30/32/94/132303294.db2.gz QBFXEBMZEJPZSJ-UHFFFAOYSA-N 1 2 366.248 4.224 50 5 FIBALO O=[N+]([O-])c1cc(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)ccc1Cl ZINC000055543230 132303423 /nfs/dbraw/zinc/30/34/23/132303423.db2.gz IKQREFHXTBXPQN-UHFFFAOYSA-N 1 2 366.248 4.224 50 5 FIBALO Cc1ccc(C)c(N2CC[NH+](Cc3ccc(Cl)c([N+](=O)[O-])c3)CC2)c1 ZINC000055292127 136126387 /nfs/dbraw/zinc/12/63/87/136126387.db2.gz XVNLKJSZHLYRLZ-UHFFFAOYSA-N 1 2 359.857 4.187 50 5 FIBALO O=[N+]([O-])c1ccc(Cl)cc1C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000055543723 136127082 /nfs/dbraw/zinc/12/70/82/136127082.db2.gz UIAMWJZJTJQJOJ-UHFFFAOYSA-N 1 2 366.248 4.224 50 5 FIBALO O=C(Nc1nc2ccccc2c2[nH+]c3ccccc3n21)c1ccc(F)cc1 ZINC000004865000 570553169 /nfs/dbraw/zinc/55/31/69/570553169.db2.gz FSXVMDUSXASSHV-UHFFFAOYSA-N 1 2 356.360 4.427 50 5 FIBALO Cn1cc[nH+]c1[C@H](Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1F ZINC000012575382 220010081 /nfs/dbraw/zinc/01/00/81/220010081.db2.gz ZKANRVOKLLMDBC-MRXNPFEDSA-N 1 2 360.776 4.322 50 5 FIBALO Cc1cccc(C(=O)Nc2ccc3c(c2)[nH+]c2n3CCCCC2)c1[N+](=O)[O-] ZINC000012575776 220010160 /nfs/dbraw/zinc/01/01/60/220010160.db2.gz ZKFYMJDGGXVKRD-UHFFFAOYSA-N 1 2 364.405 4.232 50 5 FIBALO Cc1cccc(N2CC[NH+](Cc3cc([N+](=O)[O-])ccc3Cl)CC2)c1C ZINC000055543133 132206418 /nfs/dbraw/zinc/20/64/18/132206418.db2.gz MBYOCZJACZHAGP-UHFFFAOYSA-N 1 2 359.857 4.187 50 5 FIBALO Cc1[nH+]c2ccccc2n1CCCNc1ccc([N+](=O)[O-])c2cnccc12 ZINC000046229361 571064895 /nfs/dbraw/zinc/06/48/95/571064895.db2.gz NSMPLHNEDVDRTC-UHFFFAOYSA-N 1 2 361.405 4.303 50 5 FIBALO Cn1cc[nH+]c1[C@H](Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc(F)cc1 ZINC000012560354 571182625 /nfs/dbraw/zinc/18/26/25/571182625.db2.gz QCHVMTVYKRLPTA-MRXNPFEDSA-N 1 2 360.776 4.322 50 5 FIBALO O=[N+]([O-])c1ccc([C@@H]2N(Cc3ccccc3)CC[C@H]3CCCC[N@@H+]32)cc1 ZINC000019324259 220250247 /nfs/dbraw/zinc/25/02/47/220250247.db2.gz CPSBVMNHKZOJSO-TZIWHRDSSA-N 1 2 351.450 4.354 50 5 FIBALO O=[N+]([O-])c1ccc([C@@H]2N(Cc3ccccc3)CC[C@H]3CCCC[N@H+]32)cc1 ZINC000019324259 220250249 /nfs/dbraw/zinc/25/02/49/220250249.db2.gz CPSBVMNHKZOJSO-TZIWHRDSSA-N 1 2 351.450 4.354 50 5 FIBALO Cc1cccc(N2CC[NH+](Cc3cc(Cl)ccc3[N+](=O)[O-])CC2)c1C ZINC000055543921 136126911 /nfs/dbraw/zinc/12/69/11/136126911.db2.gz ZCOJUMSOLLYFGX-UHFFFAOYSA-N 1 2 359.857 4.187 50 5 FIBALO CC[N@H+](Cc1nc(-c2cccc([N+](=O)[O-])c2)no1)Cc1cccc(Cl)c1 ZINC000047958272 570933148 /nfs/dbraw/zinc/93/31/48/570933148.db2.gz POSFUYURZUCQGD-UHFFFAOYSA-N 1 2 372.812 4.320 50 5 FIBALO CC[N@@H+](Cc1nc(-c2cccc([N+](=O)[O-])c2)no1)Cc1cccc(Cl)c1 ZINC000047958272 570933152 /nfs/dbraw/zinc/93/31/52/570933152.db2.gz POSFUYURZUCQGD-UHFFFAOYSA-N 1 2 372.812 4.320 50 5 FIBALO CN(C)c1ccc(CN(C)C(=O)c2cc3ccccc3c3cccnc23)c[nH+]1 ZINC000225509845 571041665 /nfs/dbraw/zinc/04/16/65/571041665.db2.gz LTLMVJCJKQBCRF-UHFFFAOYSA-N 1 2 370.456 4.121 50 5 FIBALO CC(C)Cc1ccc([C@H](O)Cn2cc[nH+]c2-c2cccc([N+](=O)[O-])c2)cc1 ZINC000040158410 571088652 /nfs/dbraw/zinc/08/86/52/571088652.db2.gz CAKRYRQHLJJLCG-HXUWFJFHSA-N 1 2 365.433 4.390 50 5 FIBALO C[N@H+](Cc1ccc(-n2cccn2)cc1)Cc1cc([N+](=O)[O-])ccc1Cl ZINC000036727336 571261987 /nfs/dbraw/zinc/26/19/87/571261987.db2.gz CTCGWWKOHGARMN-UHFFFAOYSA-N 1 2 356.813 4.066 50 5 FIBALO C[N@@H+](Cc1ccc(-n2cccn2)cc1)Cc1cc([N+](=O)[O-])ccc1Cl ZINC000036727336 571261988 /nfs/dbraw/zinc/26/19/88/571261988.db2.gz CTCGWWKOHGARMN-UHFFFAOYSA-N 1 2 356.813 4.066 50 5 FIBALO O=[N+]([O-])c1cc(-c2[nH+]c(-c3ccccc3)c3ccccn32)cc([N+](=O)[O-])c1 ZINC000002709405 571340402 /nfs/dbraw/zinc/34/04/02/571340402.db2.gz UUQLIIYLTXWHDQ-UHFFFAOYSA-N 1 2 360.329 4.485 50 5 FIBALO COc1ccc([C@@H](Nc2ccc([N+](=O)[O-])cc2Cl)c2[nH+]ccn2C)cc1 ZINC000012544533 220005898 /nfs/dbraw/zinc/00/58/98/220005898.db2.gz UGRKMZUPRSZHKH-QGZVFWFLSA-N 1 2 372.812 4.192 50 5 FIBALO Cc1ccc(C)c(N2CC[NH+](Cc3cc(Cl)ccc3[N+](=O)[O-])CC2)c1 ZINC000055292257 136126351 /nfs/dbraw/zinc/12/63/51/136126351.db2.gz AVJLVFRUDSYORM-UHFFFAOYSA-N 1 2 359.857 4.187 50 5 FIBALO Cn1cc[nH+]c1[C@@H](Nc1ccc([N+](=O)[O-])cc1Cl)c1cccc(F)c1 ZINC000012519900 220001719 /nfs/dbraw/zinc/00/17/19/220001719.db2.gz ZOHXGZYXYOYOCK-INIZCTEOSA-N 1 2 360.776 4.322 50 5 FIBALO CCn1c2ccc([N+](=O)[O-])cc2c(-c2ccccc2)c1C[NH+]1CCOCC1 ZINC000022146917 220378375 /nfs/dbraw/zinc/37/83/75/220378375.db2.gz ZDYNAVZCEKFBCO-UHFFFAOYSA-N 1 2 365.433 4.069 50 5 FIBALO Cc1cccc(N2CC[NH+](Cc3ccc(Cl)c([N+](=O)[O-])c3)CC2)c1C ZINC000055543859 132303228 /nfs/dbraw/zinc/30/32/28/132303228.db2.gz YXZAZIGJDCUCKU-UHFFFAOYSA-N 1 2 359.857 4.187 50 5 FIBALO Cc1ccc(NC(=O)[C@H](c2cccc([N+](=O)[O-])c2)[NH+]2CCCCC2)cc1 ZINC000075156529 571157125 /nfs/dbraw/zinc/15/71/25/571157125.db2.gz LBZXKNLMCANQEW-IBGZPJMESA-N 1 2 353.422 4.069 50 5 FIBALO COc1ccccc1[C@@H](Nc1ccc([N+](=O)[O-])cc1Cl)c1[nH+]ccn1C ZINC000012551328 571179660 /nfs/dbraw/zinc/17/96/60/571179660.db2.gz MESBMSDWHNALCB-QGZVFWFLSA-N 1 2 372.812 4.192 50 5 FIBALO COc1cc2ccc3c4c(c(OC)c(OC)c3c2cc1OC)C[N@@H+](C)CC4 ZINC000263584729 571202085 /nfs/dbraw/zinc/20/20/85/571202085.db2.gz UJKNQHOSCAPFAE-UHFFFAOYSA-N 1 2 367.445 4.015 50 5 biogenic FIBALO COc1cc2ccc3c4c(c(OC)c(OC)c3c2cc1OC)C[N@H+](C)CC4 ZINC000263584729 571202089 /nfs/dbraw/zinc/20/20/89/571202089.db2.gz UJKNQHOSCAPFAE-UHFFFAOYSA-N 1 2 367.445 4.015 50 5 biogenic FIBALO Cc1cc(N[C@H]2CCO[C@@H](CC(C)C)C2)nc(-c2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000095990656 571333565 /nfs/dbraw/zinc/33/35/65/571333565.db2.gz RDQBILJEWWVROC-WMZOPIPTSA-N 1 2 370.453 4.366 50 5 FIBALO O=C(Nc1ccc(Cl)cc1)[C@@H](c1cccc([N+](=O)[O-])c1)[NH+]1CCCC1 ZINC000057388503 221087262 /nfs/dbraw/zinc/08/72/62/221087262.db2.gz VKRIZZKYOXPAMH-QGZVFWFLSA-N 1 2 359.813 4.024 50 5 FIBALO CCC[N@H+](Cn1ncc2cc([N+](=O)[O-])ccc21)[C@@H]1CCc2ccccc21 ZINC000058162800 221100888 /nfs/dbraw/zinc/10/08/88/221100888.db2.gz NHQQWXODDYLIFC-HXUWFJFHSA-N 1 2 350.422 4.302 50 5 FIBALO CCC[N@@H+](Cn1ncc2cc([N+](=O)[O-])ccc21)[C@@H]1CCc2ccccc21 ZINC000058162800 221100890 /nfs/dbraw/zinc/10/08/90/221100890.db2.gz NHQQWXODDYLIFC-HXUWFJFHSA-N 1 2 350.422 4.302 50 5 FIBALO O=[N+]([O-])c1ccc(Cl)cc1C[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000055543604 136127054 /nfs/dbraw/zinc/12/70/54/136127054.db2.gz BBYRHQAAPQZIAR-UHFFFAOYSA-N 1 2 366.248 4.224 50 5 FIBALO C[C@H](c1ccccc1Cl)[N@H+](CC(=O)Nc1ccccc1[N+](=O)[O-])C1CC1 ZINC000040149517 571085529 /nfs/dbraw/zinc/08/55/29/571085529.db2.gz KBGCMBWSDQCLJS-CYBMUJFWSA-N 1 2 373.840 4.412 50 5 FIBALO C[C@H](c1ccccc1Cl)[N@@H+](CC(=O)Nc1ccccc1[N+](=O)[O-])C1CC1 ZINC000040149517 571085533 /nfs/dbraw/zinc/08/55/33/571085533.db2.gz KBGCMBWSDQCLJS-CYBMUJFWSA-N 1 2 373.840 4.412 50 5 FIBALO CCc1cccc(CC)c1NC(=O)C[N@H+](C)[C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000009691874 571117493 /nfs/dbraw/zinc/11/74/93/571117493.db2.gz NFXWHILUDGANGX-OAHLLOKOSA-N 1 2 369.465 4.351 50 5 FIBALO CCc1cccc(CC)c1NC(=O)C[N@@H+](C)[C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000009691874 571117495 /nfs/dbraw/zinc/11/74/95/571117495.db2.gz NFXWHILUDGANGX-OAHLLOKOSA-N 1 2 369.465 4.351 50 5 FIBALO