smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc(C[NH+]2CCN(Cc3ccccc3[N+](=O)[O-])CC2)ccc1OC ZINC000004725045 204069324 /nfs/dbraw/zinc/06/93/24/204069324.db2.gz YFPZKRKGWUFJET-UHFFFAOYSA-N 1 2 385.464 3.320 50 5 GGBALO CCOc1cc(CN2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)ccc1OC ZINC000004725045 204069329 /nfs/dbraw/zinc/06/93/29/204069329.db2.gz YFPZKRKGWUFJET-UHFFFAOYSA-N 1 2 385.464 3.320 50 5 GGBALO CCOc1ccc(C(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)cc1[N+](=O)[O-] ZINC000019683076 204670596 /nfs/dbraw/zinc/67/05/96/204670596.db2.gz HSKFAPOVAAIHAU-UHFFFAOYSA-N 1 2 385.420 3.078 50 5 GGBALO COc1ccc2[nH]cc(C(=O)C[NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2c1 ZINC000036117027 205008109 /nfs/dbraw/zinc/00/81/09/205008109.db2.gz UFIUQCAKWNJNEZ-UHFFFAOYSA-N 1 2 394.431 3.090 50 5 GGBALO C[NH+](C)c1ccc(NCCc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000100047881 570240113 /nfs/dbraw/zinc/24/01/13/570240113.db2.gz VABYGBZEJTYCSU-UHFFFAOYSA-N 1 2 375.341 3.132 50 5 GGBALO CN(C)c1ccc([NH2+]CCc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000100047881 570240114 /nfs/dbraw/zinc/24/01/14/570240114.db2.gz VABYGBZEJTYCSU-UHFFFAOYSA-N 1 2 375.341 3.132 50 5 GGBALO O=C1c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C(=O)N1CCCn1cc[nH+]c1 ZINC000013618325 570662490 /nfs/dbraw/zinc/66/24/90/570662490.db2.gz AUCFFSKYROZGQJ-UHFFFAOYSA-N 1 2 392.371 3.270 50 5 GGBALO COc1cc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc([N+](=O)[O-])c1O ZINC000001227246 570820991 /nfs/dbraw/zinc/82/09/91/570820991.db2.gz SXDYHESDXSCPTO-UHFFFAOYSA-N 1 2 377.828 3.285 50 5 GGBALO COc1cc(CN2CC[NH+](C/C=C/c3ccccc3)CC2)cc([N+](=O)[O-])c1O ZINC000019536756 1399331197 /nfs/dbraw/zinc/33/11/97/1399331197.db2.gz WRVNAKWIFCESSP-VMPITWQZSA-N 1 2 383.448 3.140 50 5 GGBALO COc1c2c(cc3c1[C@@H](CC(=O)c1ccc([N+](=O)[O-])cc1)[N@H+](C)CC3)OCO2 ZINC000020112929 1399342534 /nfs/dbraw/zinc/34/25/34/1399342534.db2.gz ZDKJSVJFPLVQLX-OAHLLOKOSA-N 1 2 384.388 3.134 50 5 biogenic GGBALO COc1c2c(cc3c1[C@@H](CC(=O)c1ccc([N+](=O)[O-])cc1)[N@@H+](C)CC3)OCO2 ZINC000020112929 1399342535 /nfs/dbraw/zinc/34/25/35/1399342535.db2.gz ZDKJSVJFPLVQLX-OAHLLOKOSA-N 1 2 384.388 3.134 50 5 biogenic GGBALO CCOC(=O)c1cnc2c3ccccc3ccc2c1NCC[NH+]1CCOCC1 ZINC000019791737 207161336 /nfs/dbraw/zinc/16/13/36/207161336.db2.gz LYJYVTHTCBHPRJ-UHFFFAOYSA-N 1 2 379.460 3.309 50 5 GGBALO COc1cccc(C[NH+]2CCN(C(=S)Nc3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000020274240 207186746 /nfs/dbraw/zinc/18/67/46/207186746.db2.gz OFKCMNBHGABNQQ-UHFFFAOYSA-N 1 2 386.477 3.118 50 5 GGBALO O=[N+]([O-])c1ccccc1/C=C/C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000004987610 570389238 /nfs/dbraw/zinc/38/92/38/570389238.db2.gz VQLQAWVTLLYPRG-HWKANZROSA-N 1 2 381.432 3.155 50 5 GGBALO C[C@H](Oc1ccc2c(c1)oc(=O)c1ccccc21)C(=O)NCCCn1cc[nH+]c1 ZINC000005207637 570506471 /nfs/dbraw/zinc/50/64/71/570506471.db2.gz BHCKEEHMCITXJN-HNNXBMFYSA-N 1 2 391.427 3.117 50 5 GGBALO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@@H](C)c1ccc(-n2cc[nH+]c2)cc1 ZINC000004626094 570703098 /nfs/dbraw/zinc/70/30/98/570703098.db2.gz IRXGFWCBPCVAFK-AWEZNQCLSA-N 1 2 386.433 3.128 50 5 GGBALO Cc1ccc(-c2noc(C[NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n2)cc1 ZINC000055554991 570696550 /nfs/dbraw/zinc/69/65/50/570696550.db2.gz HVUXSMKXWLUNAP-UHFFFAOYSA-N 1 2 379.420 3.275 50 5 GGBALO O=C(OCC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1cccc(Cl)c1 ZINC000052521494 570752108 /nfs/dbraw/zinc/75/21/08/570752108.db2.gz VNJGHIBVQCLSTC-UHFFFAOYSA-N 1 2 389.839 3.227 50 5 GGBALO O=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1CCCn1cc[nH+]c1 ZINC000004741985 570954676 /nfs/dbraw/zinc/95/46/76/570954676.db2.gz UPJYPWGUZFINAS-UHFFFAOYSA-N 1 2 392.371 3.270 50 5 GGBALO CCOC(=O)c1c2c(sc1NC(=O)c1ccc([N+](=O)[O-])o1)C[N@@H+](CC)CC2 ZINC000004223442 1398383801 /nfs/dbraw/zinc/38/38/01/1398383801.db2.gz UYAFLAUHZWUTAJ-UHFFFAOYSA-N 1 2 393.421 3.056 50 5 GGBALO CCOC(=O)c1c2c(sc1NC(=O)c1ccc([N+](=O)[O-])o1)C[N@H+](CC)CC2 ZINC000004223442 1398383805 /nfs/dbraw/zinc/38/38/05/1398383805.db2.gz UYAFLAUHZWUTAJ-UHFFFAOYSA-N 1 2 393.421 3.056 50 5 GGBALO O=[N+]([O-])c1cc2c(cc1C[NH+]1CCN(c3cccc(Cl)c3)CC1)OCO2 ZINC000055543679 132446450 /nfs/dbraw/zinc/44/64/50/132446450.db2.gz SUGAZWZTCJZVRH-UHFFFAOYSA-N 1 2 375.812 3.299 50 5 GGBALO C[C@@H](C(=O)c1c[nH]c2ccccc12)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000035448414 570361328 /nfs/dbraw/zinc/36/13/28/570361328.db2.gz DNTNSDAAZIEUOF-HNNXBMFYSA-N 1 2 378.432 3.470 50 5 GGBALO Cc1ccc(OCc2ccc(C(=O)NCCCn3cc[nH+]c3)o2)c([N+](=O)[O-])c1 ZINC000006413039 570405489 /nfs/dbraw/zinc/40/54/89/570405489.db2.gz HTGQMTPQMZGRCP-UHFFFAOYSA-N 1 2 384.392 3.092 50 5 GGBALO Cc1c(OCC(=O)NCCCn2cc[nH+]c2)ccc2c3ccccc3c(=O)oc12 ZINC000005203365 1398420803 /nfs/dbraw/zinc/42/08/03/1398420803.db2.gz FDAPPTCJOIYPCS-UHFFFAOYSA-N 1 2 391.427 3.036 50 5 GGBALO COc1cc(C[NH+]2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])cc1OC ZINC000055542913 1406995954 /nfs/dbraw/zinc/99/59/54/1406995954.db2.gz VFMHFALAVNDLGD-UHFFFAOYSA-N 1 2 375.400 3.073 50 5 GGBALO COc1ccccc1N1CC[NH+](Cc2cc([N+](=O)[O-])c(O)c3ncccc23)CC1 ZINC000004498679 204048151 /nfs/dbraw/zinc/04/81/51/204048151.db2.gz GPCANSSSEPEFNM-UHFFFAOYSA-N 1 2 394.431 3.179 50 5 GGBALO C[C@@H](Oc1ccc2c(c1)oc(=O)c1ccccc21)C(=O)NCCCn1cc[nH+]c1 ZINC000005207640 204118910 /nfs/dbraw/zinc/11/89/10/204118910.db2.gz BHCKEEHMCITXJN-OAHLLOKOSA-N 1 2 391.427 3.117 50 5 GGBALO COc1ccc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1[N+](=O)[O-] ZINC000055082800 205141490 /nfs/dbraw/zinc/14/14/90/205141490.db2.gz VBBQQIYJRYHDKX-VMPITWQZSA-N 1 2 381.432 3.075 50 5 GGBALO COC(=O)c1cccc([N+](=O)[O-])c1C[NH+]1CCN(c2c(C)cccc2C)CC1 ZINC000059846822 536814187 /nfs/dbraw/zinc/81/41/87/536814187.db2.gz GECZCJFICUIMSI-UHFFFAOYSA-N 1 2 383.448 3.320 50 5 GGBALO COc1cc(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)cc([N+](=O)[O-])c1O ZINC000001227126 570820920 /nfs/dbraw/zinc/82/09/20/570820920.db2.gz SFKGBPHIMDTBDF-UHFFFAOYSA-N 1 2 377.828 3.285 50 5 GGBALO COc1c2c(cc3c1[C@H](CC(=O)c1ccc([N+](=O)[O-])cc1)[N@H+](C)CC3)OCO2 ZINC000020112927 1399342818 /nfs/dbraw/zinc/34/28/18/1399342818.db2.gz ZDKJSVJFPLVQLX-HNNXBMFYSA-N 1 2 384.388 3.134 50 5 biogenic GGBALO COc1c2c(cc3c1[C@H](CC(=O)c1ccc([N+](=O)[O-])cc1)[N@@H+](C)CC3)OCO2 ZINC000020112927 1399342824 /nfs/dbraw/zinc/34/28/24/1399342824.db2.gz ZDKJSVJFPLVQLX-HNNXBMFYSA-N 1 2 384.388 3.134 50 5 biogenic GGBALO O=[N+]([O-])c1ccc2nc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)sc2c1 ZINC000020458838 1399347443 /nfs/dbraw/zinc/34/74/43/1399347443.db2.gz DHSJKZXBHLJVGY-UHFFFAOYSA-N 1 2 398.444 3.255 50 5 GGBALO CCOc1ccccc1N1CC[NH+](Cc2cc(OC)c(O)c([N+](=O)[O-])c2)CC1 ZINC000001227783 206369149 /nfs/dbraw/zinc/36/91/49/206369149.db2.gz GYRSWOFYLWBJHW-UHFFFAOYSA-N 1 2 387.436 3.030 50 5 GGBALO O=[N+]([O-])c1ccc(OCc2cccc(-c3[nH]n4cnc5nncc-5c4[nH+]3)c2)cc1 ZINC000017079054 207083438 /nfs/dbraw/zinc/08/34/38/207083438.db2.gz LWOYQAGJMGJUNE-UHFFFAOYSA-N 1 2 387.359 3.155 50 5 GGBALO CCOc1cc(C[NH+]2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)ccc1OC ZINC000004746023 570954798 /nfs/dbraw/zinc/95/47/98/570954798.db2.gz WPZGTBBBPLDQEC-UHFFFAOYSA-N 1 2 385.464 3.320 50 5 GGBALO CCOc1cc(CN2CC[NH+](Cc3cccc([N+](=O)[O-])c3)CC2)ccc1OC ZINC000004746023 570954801 /nfs/dbraw/zinc/95/48/01/570954801.db2.gz WPZGTBBBPLDQEC-UHFFFAOYSA-N 1 2 385.464 3.320 50 5 GGBALO Cc1cccc(NC(=O)NCC[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1C ZINC000055545151 1406995939 /nfs/dbraw/zinc/99/59/39/1406995939.db2.gz IDNLPWIAQZLOPQ-UHFFFAOYSA-N 1 2 397.479 3.155 50 5 GGBALO COc1cc(C[NH+]2CCN(c3ccccc3Cl)CC2)cc([N+](=O)[O-])c1O ZINC000001227111 209316198 /nfs/dbraw/zinc/31/61/98/209316198.db2.gz LPJDJXJLZAUXMT-UHFFFAOYSA-N 1 2 377.828 3.285 50 5 GGBALO C[C@H](C(=O)c1c[nH]c2ccccc12)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000035448417 570361300 /nfs/dbraw/zinc/36/13/00/570361300.db2.gz DNTNSDAAZIEUOF-OAHLLOKOSA-N 1 2 378.432 3.470 50 5 GGBALO CCOc1ccccc1N1CC[NH+](Cc2cc3c(cc2[N+](=O)[O-])OCO3)CC1 ZINC000055542949 570696006 /nfs/dbraw/zinc/69/60/06/570696006.db2.gz JSXXDTBWGPPGJY-UHFFFAOYSA-N 1 2 385.420 3.044 50 5 GGBALO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@H](C)c1ccc(-n2cc[nH+]c2)cc1 ZINC000004626095 570703281 /nfs/dbraw/zinc/70/32/81/570703281.db2.gz IRXGFWCBPCVAFK-CQSZACIVSA-N 1 2 386.433 3.128 50 5 GGBALO CCOc1cc(C[NH+]2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)ccc1OC ZINC000004725240 570863212 /nfs/dbraw/zinc/86/32/12/570863212.db2.gz CWVXQYGXYHPVJX-UHFFFAOYSA-N 1 2 385.464 3.320 50 5 GGBALO CCOc1cc(CN2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)ccc1OC ZINC000004725240 570863215 /nfs/dbraw/zinc/86/32/15/570863215.db2.gz CWVXQYGXYHPVJX-UHFFFAOYSA-N 1 2 385.464 3.320 50 5 GGBALO COC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CC[N@@H+](C(C)C)C2 ZINC000004223562 1398384015 /nfs/dbraw/zinc/38/40/15/1398384015.db2.gz JMDRJNKTQIRTJV-UHFFFAOYSA-N 1 2 393.421 3.055 50 5 GGBALO COC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CC[N@H+](C(C)C)C2 ZINC000004223562 1398384023 /nfs/dbraw/zinc/38/40/23/1398384023.db2.gz JMDRJNKTQIRTJV-UHFFFAOYSA-N 1 2 393.421 3.055 50 5 GGBALO COc1c2c(cc3c1[C@H](CC(=O)c1cccc([N+](=O)[O-])c1)[N@H+](C)CC3)OCO2 ZINC000020112693 1399342650 /nfs/dbraw/zinc/34/26/50/1399342650.db2.gz MUKWFEHXGUOSQQ-HNNXBMFYSA-N 1 2 384.388 3.134 50 5 biogenic GGBALO COc1c2c(cc3c1[C@H](CC(=O)c1cccc([N+](=O)[O-])c1)[N@@H+](C)CC3)OCO2 ZINC000020112693 1399342660 /nfs/dbraw/zinc/34/26/60/1399342660.db2.gz MUKWFEHXGUOSQQ-HNNXBMFYSA-N 1 2 384.388 3.134 50 5 biogenic GGBALO COc1c2c(cc3c1[C@@H](CC(=O)c1cccc([N+](=O)[O-])c1)[N@H+](C)CC3)OCO2 ZINC000020112695 1399343028 /nfs/dbraw/zinc/34/30/28/1399343028.db2.gz MUKWFEHXGUOSQQ-OAHLLOKOSA-N 1 2 384.388 3.134 50 5 biogenic GGBALO COc1c2c(cc3c1[C@@H](CC(=O)c1cccc([N+](=O)[O-])c1)[N@@H+](C)CC3)OCO2 ZINC000020112695 1399343033 /nfs/dbraw/zinc/34/30/33/1399343033.db2.gz MUKWFEHXGUOSQQ-OAHLLOKOSA-N 1 2 384.388 3.134 50 5 biogenic GGBALO Cc1ccc2[nH]cc(C(=O)C[NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2c1 ZINC000035448411 570361222 /nfs/dbraw/zinc/36/12/22/570361222.db2.gz LYEDHFDVXRGYLO-UHFFFAOYSA-N 1 2 378.432 3.389 50 5 GGBALO O=C(Nc1ccc(C[NH+]2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1Cl ZINC000019683129 1399333962 /nfs/dbraw/zinc/33/39/62/1399333962.db2.gz QJOVZAWUFCCJJZ-UHFFFAOYSA-N 1 2 375.812 3.333 50 5 GGBALO