smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N+](C)(CC)C[C@H](O)CO[C@@H]1C[C@H](C)CC[C@@H]1C(C)C ZINC000231433366 400969822 /nfs/dbraw/zinc/96/98/22/400969822.db2.gz VVKLZZCUENYXJG-XMTFNYHQSA-N 1 0 300.507 3.311 40 5 DGBBRO COc1ccc(C(=O)OC[C@H]2CCC[N+]3(C)CCCC[C@H]23)cc1 ZINC000000526693 431196449 /nfs/dbraw/zinc/19/64/49/431196449.db2.gz RTMOHIUWLIAADG-PGBVBIMESA-N 1 0 318.437 3.261 40 5 DGBBRO C[N+]1(Cc2csc(-c3ccc(Cl)cc3)n2)CCOCC1 ZINC000001572760 431229441 /nfs/dbraw/zinc/22/94/41/431229441.db2.gz CGIGGSUPJMVHKH-UHFFFAOYSA-N 1 0 309.842 3.440 40 5 DGBBRO CC[NH+](CC)CCOC(=O)c1c(C)c(C)c([N+](=O)[O-])c(C)c1C ZINC000001661314 431235572 /nfs/dbraw/zinc/23/55/72/431235572.db2.gz BWHHOIKWBPQRHV-UHFFFAOYSA-N 1 0 322.405 3.327 40 5 DGBBRO C/C=C1\C[N@@+]2(C)[C@H]3C[C@@H]1[C@H](CO)[C@@H]2Cc1c2ccccc2[nH]c13 ZINC000252461121 432376014 /nfs/dbraw/zinc/37/60/14/432376014.db2.gz KRTATNOTKFNEFT-OAYIQMPDSA-N 1 0 309.433 3.169 40 5 biogenic DGBBRO CC(C)(C[NH2+]C1CCCC1)OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001710469 180890176 /nfs/dbraw/zinc/89/01/76/180890176.db2.gz VLDJYRWRQXHJLA-UHFFFAOYSA-N 1 0 306.362 3.062 40 5 DGBBRO CCCC(CCC)[NH2+]CCOC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001710481 180890209 /nfs/dbraw/zinc/89/02/09/180890209.db2.gz QTVBAMYAWOMUPU-UHFFFAOYSA-N 1 0 308.378 3.310 40 5 DGBBRO C[NH2+][C@@](C)(COC(=O)c1ccc([N+](=O)[O-])cc1)C1CCCCC1 ZINC000001710490 180890504 /nfs/dbraw/zinc/89/05/04/180890504.db2.gz PZZUDNGAXWSHOX-KRWDZBQOSA-N 1 0 320.389 3.310 40 5 DGBBRO COc1ccc(C(=O)OC[C@@H]2CCC[N+]3(C)CCCC[C@@H]23)cc1 ZINC000000343988 431167554 /nfs/dbraw/zinc/16/75/54/431167554.db2.gz RTMOHIUWLIAADG-WWKKGYIRSA-N 1 0 318.437 3.261 40 5 DGBBRO C/C=C1\C[N+]2(C)[C@H]3C[C@@H]1[C@H](CO)[C@@H]2Cc1c2ccccc2[nH]c13 ZINC000004074112 431295485 /nfs/dbraw/zinc/29/54/85/431295485.db2.gz KRTATNOTKFNEFT-NNAGXBGRSA-N 1 0 309.433 3.169 40 5 DGBBRO C/C=C1/C[N+]2(C)[C@H]3C[C@@H]1[C@H](CO)[C@@H]2Cc1c2ccccc2[nH]c13 ZINC000005382395 431309470 /nfs/dbraw/zinc/30/94/70/431309470.db2.gz KRTATNOTKFNEFT-FHDYTMAYSA-N 1 0 309.433 3.169 40 5 DGBBRO CC(C)(C)CC(C)(C)[NH2+]C[C@@H](O)COc1ccc([N+](=O)[O-])cc1 ZINC000002679922 431264116 /nfs/dbraw/zinc/26/41/16/431264116.db2.gz SGEDQBGMXDQROZ-CQSZACIVSA-N 1 0 324.421 3.139 40 5 DGBBRO C[C@@H](C[NH2+]C1CCCCC1)OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001709759 431237299 /nfs/dbraw/zinc/23/72/99/431237299.db2.gz KWHKSWLYJYSKHI-LBPRGKRZSA-N 1 0 306.362 3.062 40 5 DGBBRO CC(C)(C)c1ccc(OC[C@@H](O)C[N+]2(C)CCCCC2)cc1 ZINC000027666084 182487504 /nfs/dbraw/zinc/48/75/04/182487504.db2.gz PWHRTRHOQCRWEH-KRWDZBQOSA-N 1 0 306.470 3.354 40 5 DGBBRO C[N+](C)(C)CCCNC(=O)C(c1ccccc1)c1ccccc1 ZINC000001655956 256514394 /nfs/dbraw/zinc/51/43/94/256514394.db2.gz QMHXUWPGSKWMAS-UHFFFAOYSA-O 1 0 311.449 3.031 40 5 DGBBRO CC[N+](C)(CC)[C@H]1[C@@H](S(=O)(=O)c2ccccc2)CC1(C)C ZINC000001584606 431231517 /nfs/dbraw/zinc/23/15/17/431231517.db2.gz BFGPCGWIISNUOO-HOTGVXAUSA-N 1 0 310.483 3.114 40 5 DGBBRO CC[NH+](CC)CCOC(=O)c1ccc([N+](=O)[O-])c2ccccc12 ZINC000001734084 431237840 /nfs/dbraw/zinc/23/78/40/431237840.db2.gz IZKOATUGGHKSGF-UHFFFAOYSA-N 1 0 316.357 3.247 40 5 DGBBRO CCOc1ccc(C(=O)O[C@H]2C[C@H]3CCC[C@@H](C2)[N+]3(C)C)cc1 ZINC000100745085 193804054 /nfs/dbraw/zinc/80/40/54/193804054.db2.gz BHVJFWCIKURJEW-VQFNDLOPSA-N 1 0 318.437 3.402 40 5 DGBBRO C[C@H]([NH2+]CCOC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000001716537 431237236 /nfs/dbraw/zinc/23/72/36/431237236.db2.gz NIKAAGXDMYYIBH-ZDUSSCGKSA-N 1 0 314.341 3.102 40 5 DGBBRO O=[N+]([O-])c1ccccc1[C@@H](O)[C@@H](c1ccccc1)[n+]1ccccc1 ZINC000001556121 180872755 /nfs/dbraw/zinc/87/27/55/180872755.db2.gz SXEIUHKAEFPPJK-RTBURBONSA-N 1 0 321.356 3.205 40 5 DGBBRO C[N+]1([C@H](CO)Cc2c[nH]c3ccccc23)Cc2ccccc2C1 ZINC000003953874 181058554 /nfs/dbraw/zinc/05/85/54/181058554.db2.gz WEBVZKNMKCOTQL-SFHVURJKSA-N 1 0 307.417 3.232 40 5 in-vitro DGBBRO CC[C@@H](COC(=O)c1ccc([N+](=O)[O-])cc1)[NH2+]C1CCCCC1 ZINC000005599074 181262177 /nfs/dbraw/zinc/26/21/77/181262177.db2.gz IXHRNZUYAZVMPB-AWEZNQCLSA-N 1 0 320.389 3.453 40 5 DGBBRO CC1CC[N+](C)(C[C@@H](O)COc2ccc3ccccc3c2)CC1 ZINC000226073032 201766926 /nfs/dbraw/zinc/76/69/26/201766926.db2.gz SWJTXUXCXLBTJQ-IPFXWSOASA-N 1 0 314.449 3.456 40 5 DGBBRO O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCC1CC[NH2+]CC1 ZINC000039956414 183024635 /nfs/dbraw/zinc/02/46/35/183024635.db2.gz DRSPGDAIEIJGSQ-UHFFFAOYSA-N 1 0 317.311 3.415 40 5 DGBBRO CC(C)CC[NH2+]CC(C)(C)OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001710482 431237129 /nfs/dbraw/zinc/23/71/29/431237129.db2.gz XQOOWHCHJBZMQS-UHFFFAOYSA-N 1 0 308.378 3.166 40 5 DGBBRO OCC[NH+](CCO)Cc1ccc2ccc3cccc4ccc1c2c34 ZINC000006884208 431321555 /nfs/dbraw/zinc/32/15/55/431321555.db2.gz YAOQTFIXZQSSIK-UHFFFAOYSA-N 1 0 319.404 3.371 40 5 DGBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cccc(Cl)c2)cc1 ZINC000008418238 431396609 /nfs/dbraw/zinc/39/66/09/431396609.db2.gz XJFLPFAJHQJENQ-UHFFFAOYSA-N 1 0 305.765 3.450 40 5 DGBBRO CC(C)(C)CC(C)(C)[NH2+]C[C@@H](O)COc1ccccc1[N+](=O)[O-] ZINC000002679924 180947078 /nfs/dbraw/zinc/94/70/78/180947078.db2.gz MTIURMOKUIXZIC-CYBMUJFWSA-N 1 0 324.421 3.139 40 5 DGBBRO COc1cc2c(cc1OC)[C@@H]1[C@@H]3CC=CC[C@@H]3C[N+]1(C)CC2 ZINC000004795625 277855119 /nfs/dbraw/zinc/85/51/19/277855119.db2.gz ACFBTUAMHMCOQE-GKDLUCGISA-N 1 0 300.422 3.344 40 5 DGBBRO O=[N+]([O-])c1ccccc1[C@H](O)[C@H](c1ccccc1)[n+]1ccccc1 ZINC000001556122 431229354 /nfs/dbraw/zinc/22/93/54/431229354.db2.gz SXEIUHKAEFPPJK-OALUTQOASA-N 1 0 321.356 3.205 40 5 DGBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(Cl)cc2)cc1 ZINC000008418782 431397118 /nfs/dbraw/zinc/39/71/18/431397118.db2.gz FMEUJEOPULMFGC-UHFFFAOYSA-N 1 0 305.765 3.450 40 5 DGBBRO CC(C)[NH2+]C[C@@H](O)COc1c2ccccc2nc2ccccc21 ZINC000031772409 431766094 /nfs/dbraw/zinc/76/60/94/431766094.db2.gz JUSVXBAWLVGDTE-CQSZACIVSA-N 1 0 310.397 3.126 40 5 DGBBRO O[C@@H](COc1ccccc1)C[N+]1(Cc2ccccc2)CCCC1 ZINC000036640174 431839917 /nfs/dbraw/zinc/83/99/17/431839917.db2.gz MHVBVESFRSZIPV-LJQANCHMSA-N 1 0 312.433 3.237 40 5 DGBBRO C[N+]1(C[C@H](O)COCCC23CC4CC(CC(C4)C2)C3)CCCC1 ZINC000036640179 431840320 /nfs/dbraw/zinc/84/03/20/431840320.db2.gz FLCPNFNXYUXGLH-NRFBVMONSA-N 1 0 322.513 3.211 40 5 DGBBRO Ic1ccc2c[n+]3ccccc3cc2c1 ZINC000001713649 283041215 /nfs/dbraw/zinc/04/12/15/283041215.db2.gz VYOWSFDLICIOQG-UHFFFAOYSA-N 1 0 306.126 3.183 40 5 DGBBRO CC[N+](C)(CC)CCOCc1cc(Cl)cc2c1OCOC2 ZINC000005469337 181247563 /nfs/dbraw/zinc/24/75/63/181247563.db2.gz FCTPHURWOBBNCK-UHFFFAOYSA-N 1 0 314.833 3.210 40 5 DGBBRO COc1ccc(C(=O)OC[C@H]2CCC[N+]3(C)CCCC[C@@H]23)cc1 ZINC000000526689 431197231 /nfs/dbraw/zinc/19/72/31/431197231.db2.gz RTMOHIUWLIAADG-MARPTJLWSA-N 1 0 318.437 3.261 40 5 DGBBRO O=[N+]([O-])c1ccccc1[C@@H](O)[C@H](c1ccccc1)[n+]1ccccc1 ZINC000001556120 431230906 /nfs/dbraw/zinc/23/09/06/431230906.db2.gz SXEIUHKAEFPPJK-RBUKOAKNSA-N 1 0 321.356 3.205 40 5 DGBBRO CCCCC[C@H](C)[NH2+]CCOC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001716532 431236813 /nfs/dbraw/zinc/23/68/13/431236813.db2.gz CYSNZPLDVDMACN-ZDUSSCGKSA-N 1 0 308.378 3.310 40 5 DGBBRO CC1CC[N+](C)(C[C@H](O)COc2ccc3ccccc3c2)CC1 ZINC000226073042 201766440 /nfs/dbraw/zinc/76/64/40/201766440.db2.gz SWJTXUXCXLBTJQ-BSLVTKGXSA-N 1 0 314.449 3.456 40 5 DGBBRO CC[N+](C)(CC)[C@H]1[C@H](S(=O)(=O)c2ccccc2)CC1(C)C ZINC000001584608 180875544 /nfs/dbraw/zinc/87/55/44/180875544.db2.gz BFGPCGWIISNUOO-CVEARBPZSA-N 1 0 310.483 3.114 40 5 DGBBRO CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC[C@H](O)C[N+]1(C)CCCCC1 ZINC000004031914 181065199 /nfs/dbraw/zinc/06/51/99/181065199.db2.gz ZFFAWJGVDWLYCL-ZSYWTGECSA-N 1 0 312.518 3.455 40 5 DGBBRO CC(C)(C)c1ccc(OC[C@H](O)C[N+]2(C)CCCCC2)cc1 ZINC000027666085 431692116 /nfs/dbraw/zinc/69/21/16/431692116.db2.gz PWHRTRHOQCRWEH-QGZVFWFLSA-N 1 0 306.470 3.354 40 5 DGBBRO CC(C)(C)CC(C)(C)[NH2+]C[C@H](O)COc1ccc([N+](=O)[O-])cc1 ZINC000002679921 180946902 /nfs/dbraw/zinc/94/69/02/180946902.db2.gz SGEDQBGMXDQROZ-AWEZNQCLSA-N 1 0 324.421 3.139 40 5 DGBBRO CC(C)[C@H]1CC[C@H](C)C[C@H]1OC[C@H](O)C[N+]1(C)CCCCC1 ZINC000004031912 181065300 /nfs/dbraw/zinc/06/53/00/181065300.db2.gz ZFFAWJGVDWLYCL-WJFTUGDTSA-N 1 0 312.518 3.455 40 5 DGBBRO COc1ccccc1C(=O)OC[C@@H]1CCC[N@+]2(C)CCCC[C@@H]12 ZINC000247633268 257117924 /nfs/dbraw/zinc/11/79/24/257117924.db2.gz CFJFXNJXCPLJIB-KNBMTAEXSA-N 1 0 318.437 3.261 40 5 biogenic,in-vitro DGBBRO C/C=C1\C[N+]2(C)[C@H]3C[C@@H]1[C@@H](CO)[C@@H]2Cc1c2ccccc2[nH]c13 ZINC000012869255 276839542 /nfs/dbraw/zinc/83/95/42/276839542.db2.gz KRTATNOTKFNEFT-VTBYSCOUSA-N 1 0 309.433 3.169 40 5 DGBBRO S=C(Nc1ccc2cc3ccccc3nc2c1)N1CCOCC1 ZINC000409191053 434597383 /nfs/dbraw/zinc/59/73/83/434597383.db2.gz ZDTFCAKBEXANNW-UHFFFAOYSA-N 1 0 323.421 3.417 40 5 DGBBRO Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)[NH2+]C1CCCCC1 ZINC000004893549 181169147 /nfs/dbraw/zinc/16/91/47/181169147.db2.gz WUMQYGOAUJSSIV-LBPRGKRZSA-N 1 0 305.378 3.153 40 5 DGBBRO CC[N+](C)(CC)CCn1c(=O)c2ccccc2n1-c1ccccc1 ZINC000005469388 181247599 /nfs/dbraw/zinc/24/75/99/181247599.db2.gz XFBRDDPJKVHOFR-UHFFFAOYSA-N 1 0 324.448 3.279 40 5 DGBBRO CC[NH2+][C@@H](COC(=O)c1ccc([N+](=O)[O-])cc1)C1CCCCC1 ZINC000005573817 276268326 /nfs/dbraw/zinc/26/83/26/276268326.db2.gz BXKCZNYOQQSFQB-INIZCTEOSA-N 1 0 320.389 3.310 40 5 DGBBRO CC[N+](C)(CC)[C@@H]1[C@@H](S(=O)(=O)c2ccccc2)CC1(C)C ZINC000001584607 431234194 /nfs/dbraw/zinc/23/41/94/431234194.db2.gz BFGPCGWIISNUOO-JKSUJKDBSA-N 1 0 310.483 3.114 40 5 DGBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccccc2Cl)cc1 ZINC000008435768 431398742 /nfs/dbraw/zinc/39/87/42/431398742.db2.gz AVLTUCYOEDSGSD-UHFFFAOYSA-N 1 0 305.765 3.450 40 5 DGBBRO C[N+]1(C[C@@H](O)COc2ccc(-c3ccccc3)cc2)CCCC1 ZINC000036631460 431839235 /nfs/dbraw/zinc/83/92/35/431839235.db2.gz JZFLHOFOWKJYDY-LJQANCHMSA-N 1 0 312.433 3.334 40 5 DGBBRO CC[N+](C)(CC)C[C@H](O)CO[C@@H]1C[C@@H](C)CC[C@H]1C(C)C ZINC000245240472 432825164 /nfs/dbraw/zinc/82/51/64/432825164.db2.gz VVKLZZCUENYXJG-XLAORIBOSA-N 1 0 300.507 3.311 40 5 DGBBRO COc1ccc(C(=O)OC[C@@H]2CCC[N@@+]3(C)CCCC[C@@H]23)cc1 ZINC000245232250 533352133 /nfs/dbraw/zinc/35/21/33/533352133.db2.gz RTMOHIUWLIAADG-XKGZKEIXSA-N 1 0 318.437 3.261 40 5 DGBBRO CC[NH2+][C@H](COC(=O)c1ccc([N+](=O)[O-])cc1)C1CCCCC1 ZINC000001710491 273687474 /nfs/dbraw/zinc/68/74/74/273687474.db2.gz BXKCZNYOQQSFQB-MRXNPFEDSA-N 1 0 320.389 3.310 40 5 DGBBRO C[N+]12CCCC[C@@H]1[C@H](CNc1ccccc1[N+](=O)[O-])CCC2 ZINC000003999895 274654856 /nfs/dbraw/zinc/65/48/56/274654856.db2.gz SDYOTJCUHWNRJA-ZUIVQFGISA-N 1 0 304.414 3.416 40 5 DGBBRO C[C@H]1CCCCC[N@@H+]1CCCOC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001671200 431236072 /nfs/dbraw/zinc/23/60/72/431236072.db2.gz UELWWMDNEKMJIH-AWEZNQCLSA-N 1 0 320.389 3.406 40 5 DGBBRO O[C@H](COc1ccccc1)C[N+]1(Cc2ccccc2)CCCC1 ZINC000036640173 431840462 /nfs/dbraw/zinc/84/04/62/431840462.db2.gz MHVBVESFRSZIPV-IBGZPJMESA-N 1 0 312.433 3.237 40 5 DGBBRO Cc1c2[nH]c3ccc(O)cc3c2c(C)c2c[n+](CCO)ccc12 ZINC000001570311 180873798 /nfs/dbraw/zinc/87/37/98/180873798.db2.gz OGJKKSSRFGONJE-UHFFFAOYSA-O 1 0 307.373 3.077 40 5 DGBBRO CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC[C@H](O)C[N+]1(C)CCCCC1 ZINC000004031913 181065434 /nfs/dbraw/zinc/06/54/34/181065434.db2.gz ZFFAWJGVDWLYCL-AKHDSKFASA-N 1 0 312.518 3.455 40 5 DGBBRO CC[C@H](COC(=O)c1ccc([N+](=O)[O-])cc1)[NH2+]C1CCCCC1 ZINC000001710494 180890512 /nfs/dbraw/zinc/89/05/12/180890512.db2.gz IXHRNZUYAZVMPB-CQSZACIVSA-N 1 0 320.389 3.453 40 5 DGBBRO CCOc1ccccc1C[NH2+]CCNc1ccc([N+](=O)[O-])cc1 ZINC000006870605 257218816 /nfs/dbraw/zinc/21/88/16/257218816.db2.gz QNSFSPDJORDWEP-UHFFFAOYSA-N 1 0 315.373 3.195 40 5 DGBBRO CC[N+](C)(CC)[C@@H]1[C@H](S(=O)(=O)c2ccccc2)CC1(C)C ZINC000001584609 431234171 /nfs/dbraw/zinc/23/41/71/431234171.db2.gz BFGPCGWIISNUOO-HZPDHXFCSA-N 1 0 310.483 3.114 40 5 DGBBRO CCCCC[NH2+]C(C)(C)COC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001669879 431234761 /nfs/dbraw/zinc/23/47/61/431234761.db2.gz JFAPTJOHRWDKAH-UHFFFAOYSA-N 1 0 308.378 3.310 40 5 DGBBRO O=C(OCCCC[NH2+]C1CCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000001710493 431234862 /nfs/dbraw/zinc/23/48/62/431234862.db2.gz KTZSYKUQYHPVSY-UHFFFAOYSA-N 1 0 320.389 3.454 40 5 DGBBRO CC[N+](C)(C)C[C@H](O)COc1ccc(-c2ccccc2)cc1 ZINC000036631475 431839298 /nfs/dbraw/zinc/83/92/98/431839298.db2.gz XOEAHQSQGDPACU-SFHVURJKSA-N 1 0 300.422 3.190 40 5 DGBBRO COc1ccccc1C(=O)OC[C@@H]1CCC[N+]2(C)CCCC[C@H]12 ZINC000004073155 181070009 /nfs/dbraw/zinc/07/00/09/181070009.db2.gz CFJFXNJXCPLJIB-DAPIJDQBSA-N 1 0 318.437 3.261 40 5 DGBBRO Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)[NH2+]C1CCCCC1 ZINC000004893546 181169123 /nfs/dbraw/zinc/16/91/23/181169123.db2.gz WUMQYGOAUJSSIV-GFCCVEGCSA-N 1 0 305.378 3.153 40 5 DGBBRO C[N+]1(C[C@H](O)COc2ccc(-c3ccccc3)cc2)CCCC1 ZINC000036631459 182831505 /nfs/dbraw/zinc/83/15/05/182831505.db2.gz JZFLHOFOWKJYDY-IBGZPJMESA-N 1 0 312.433 3.334 40 5 DGBBRO OCCCNC(=S)Nc1ccc2cc3ccccc3nc2c1 ZINC000409189158 434598728 /nfs/dbraw/zinc/59/87/28/434598728.db2.gz JBXIUBKOCYRPQJ-UHFFFAOYSA-N 1 0 311.410 3.057 40 5 DGBBRO Cc1ccc(OC[C@@H](O)C[N+]2(C)CCCC2)c(C(C)(C)C)c1 ZINC000226071773 201766269 /nfs/dbraw/zinc/76/62/69/201766269.db2.gz HCBGOQPLDIZQKJ-INIZCTEOSA-N 1 0 306.470 3.273 40 5 DGBBRO O=S(=O)(c1ccccc1)c1cccc2c[n+]3ccccc3cc21 ZINC000001653690 285048954 /nfs/dbraw/zinc/04/89/54/285048954.db2.gz RMXYJMGNZWCWCI-UHFFFAOYSA-N 1 0 320.393 3.411 40 5 DGBBRO C[N+](C)(CCO)CCN1c2ccccc2Sc2ccccc21 ZINC000001638845 431233288 /nfs/dbraw/zinc/23/32/88/431233288.db2.gz JJMAOUUBZBFSGN-UHFFFAOYSA-N 1 0 315.462 3.358 40 5 DGBBRO CCC[N@@H+]1CCCC[C@H]1C(=O)Nc1c(C)ccc([N+](=O)[O-])c1C ZINC000077311860 431582953 /nfs/dbraw/zinc/58/29/53/431582953.db2.gz KRANSHYISPICMC-HNNXBMFYSA-N 1 0 319.405 3.415 40 5 in-vitro DGBBRO CC(C)(C[NH2+]C1CCCCC1)OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001709758 180890622 /nfs/dbraw/zinc/89/06/22/180890622.db2.gz GCEOPRPMHYKQDW-UHFFFAOYSA-N 1 0 320.389 3.453 40 5 DGBBRO C/C=C1\C[N@@+]2(C)[C@H]3C[C@@H]1[C@@H](CO)[C@@H]2Cc1c2ccccc2[nH]c13 ZINC000252461120 276839491 /nfs/dbraw/zinc/83/94/91/276839491.db2.gz KRTATNOTKFNEFT-BNUKNJFWSA-N 1 0 309.433 3.169 40 5 biogenic DGBBRO C[N+]1(C[C@H](O)COC23CC4CC(CC(C4)C2)C3)CCCCCC1 ZINC000036640194 280177529 /nfs/dbraw/zinc/17/75/29/280177529.db2.gz DLAPRYASTKTTJE-NRFBVMONSA-N 1 0 322.513 3.353 40 5 DGBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccccc2)c(Cl)c1 ZINC000016480059 431613793 /nfs/dbraw/zinc/61/37/93/431613793.db2.gz YDVGLZMTGKVGKT-UHFFFAOYSA-N 1 0 305.765 3.450 40 5 DGBBRO CC[N+](C)(C)C[C@@H](O)COc1ccc(-c2ccccc2)cc1 ZINC000036631476 431839826 /nfs/dbraw/zinc/83/98/26/431839826.db2.gz XOEAHQSQGDPACU-GOSISDBHSA-N 1 0 300.422 3.190 40 5 DGBBRO CCCCC[C@@H](C)[NH2+]CCOC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000005973291 181302741 /nfs/dbraw/zinc/30/27/41/181302741.db2.gz CYSNZPLDVDMACN-CYBMUJFWSA-N 1 0 308.378 3.310 40 5 DGBBRO C[N@+]12CCCC[C@H]1[C@H](COCC(=O)Oc1ccccc1)CCC2 ZINC000247692083 401060743 /nfs/dbraw/zinc/06/07/43/401060743.db2.gz WWQWQFSJWQNUDV-XKGZKEIXSA-N 1 0 318.437 3.018 40 5 biogenic,in-vitro DGBBRO O=[N+]([O-])c1ccc([C@H](O)CC[N@@H+]2CC[C@@H]3CC[C@@H](C3)C2)cc1 ZINC000001615860 431232916 /nfs/dbraw/zinc/23/29/16/431232916.db2.gz XRBKXMOUFWSFIF-GRDNDAEWSA-N 1 0 304.390 3.140 40 5 DGBBRO CN(C)c1ccc2nc3ccc(N)cc3[n+](-c3ccccc3)c2c1 ZINC000004366006 431301476 /nfs/dbraw/zinc/30/14/76/431301476.db2.gz CTNSDXYNBRJDTF-UHFFFAOYSA-O 1 0 315.400 3.313 40 5 DGBBRO C[N+]12CCCC[C@@H]1[C@H](COC(=O)Cc1ccccc1)CCC2 ZINC000004028616 181064338 /nfs/dbraw/zinc/06/43/38/181064338.db2.gz BODPOXCWBVHGKA-IVAAQHKWSA-N 1 0 302.438 3.181 40 5 DGBBRO [NH2+]=c1c2c(n(Cc3ccc([N+](=O)[O-])cc3)c3c1CCCC3)CCC2 ZINC000004832481 181158793 /nfs/dbraw/zinc/15/87/93/181158793.db2.gz ZNPYAFUFANSNSW-UHFFFAOYSA-N 1 0 323.396 3.292 40 5 DGBBRO O=[N+]([O-])c1ccccc1[C@H](O)[C@@H](c1ccccc1)[n+]1ccccc1 ZINC000001556123 285165113 /nfs/dbraw/zinc/16/51/13/285165113.db2.gz SXEIUHKAEFPPJK-MOPGFXCFSA-N 1 0 321.356 3.205 40 5 DGBBRO C[NH+](C)CCNc1ccc(O)c2sc3ccccc3c(=O)c12 ZINC000005390212 273797034 /nfs/dbraw/zinc/79/70/34/273797034.db2.gz UVGAMKSBWCQFGK-UHFFFAOYSA-N 1 0 314.410 3.094 40 5 DGBBRO C[NH+](C)CCNc1cccc2sc3ccc(O)cc3c(=O)c12 ZINC000005487738 431312881 /nfs/dbraw/zinc/31/28/81/431312881.db2.gz LIXQKVJTQBUEPZ-UHFFFAOYSA-N 1 0 314.410 3.094 40 5 DGBBRO C[N+](C)(C)CCOc1nnc(Cc2ccccc2)c2ccccc21 ZINC000005535213 181254569 /nfs/dbraw/zinc/25/45/69/181254569.db2.gz QAJSITUUMMQGCF-UHFFFAOYSA-N 1 0 322.432 3.306 40 5 DGBBRO COc1cc2c(cc1OC)[C@H]1[C@@H]3CC=CC[C@@H]3C[N+]1(C)CC2 ZINC000001319396 431219497 /nfs/dbraw/zinc/21/94/97/431219497.db2.gz ACFBTUAMHMCOQE-HCTXFUGTSA-N 1 0 300.422 3.344 40 5 DGBBRO C[N+]1(Cc2ccccc2)CCC(O)(C(=O)c2ccccc2)CC1 ZINC000001585564 431233943 /nfs/dbraw/zinc/23/39/43/431233943.db2.gz XQFXRVLILZVISP-UHFFFAOYSA-N 1 0 310.417 3.041 40 5 DGBBRO CC1([NH2+]CCOC(=O)c2ccc([N+](=O)[O-])cc2)CCCCC1 ZINC000001710470 431235975 /nfs/dbraw/zinc/23/59/75/431235975.db2.gz OFWDOOCNCZSVET-UHFFFAOYSA-N 1 0 306.362 3.064 40 5 DGBBRO C[C@H](C[NH2+]C1CCCCC1)OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000008637493 431403048 /nfs/dbraw/zinc/40/30/48/431403048.db2.gz KWHKSWLYJYSKHI-GFCCVEGCSA-N 1 0 306.362 3.062 40 5 DGBBRO Cc1ccc(OC[C@H](O)C[N+]2(C)CCCC2)c(C(C)(C)C)c1 ZINC000226071784 432704198 /nfs/dbraw/zinc/70/41/98/432704198.db2.gz HCBGOQPLDIZQKJ-MRXNPFEDSA-N 1 0 306.470 3.273 40 5 DGBBRO COc1ccc(C(=O)OC[C@@H]2CCC[N+]3(C)CCCC[C@H]23)cc1 ZINC000004610458 181129525 /nfs/dbraw/zinc/12/95/25/181129525.db2.gz RTMOHIUWLIAADG-HYJPWMOMSA-N 1 0 318.437 3.261 40 5 DGBBRO Cc1ccc([N+](=O)[O-])c2c1ncc(C)c2NCCC[NH+](C)C ZINC000001625758 431233567 /nfs/dbraw/zinc/23/35/67/431233567.db2.gz YTOQPLUEKVBDKT-UHFFFAOYSA-N 1 0 302.378 3.123 40 5 DGBBRO O=[N+]([O-])c1ccc(-c2csc(=[N+]3CCCCC3)s2)cc1 ZINC000005574403 285104136 /nfs/dbraw/zinc/10/41/36/285104136.db2.gz JTFREJQYWGWQFW-UHFFFAOYSA-N 1 0 307.420 3.341 40 5 DGBBRO COc1ccccc1C(=O)OC[C@@H]1CCC[N@@+]2(C)CCCC[C@@H]12 ZINC000247633272 257118133 /nfs/dbraw/zinc/11/81/33/257118133.db2.gz CFJFXNJXCPLJIB-RIFZZMRRSA-N 1 0 318.437 3.261 40 5 biogenic,in-vitro DGBBRO C/C=C1/C[N+]2(C)[C@@H]3Cc4c5ccccc5[nH]c4[C@@H]2C[C@@H]1[C@@H]3CO ZINC000005382394 277747444 /nfs/dbraw/zinc/74/74/44/277747444.db2.gz KRTATNOTKFNEFT-HBDMFJAWSA-N 1 0 309.433 3.169 40 5 DGBBRO O=C(CC[N@@H+]1CC[C@@H]2CC[C@@H](C2)C1)c1ccc([N+](=O)[O-])cc1 ZINC000001615815 431232054 /nfs/dbraw/zinc/23/20/54/431232054.db2.gz LOTQSBWCBSTXRZ-KBPBESRZSA-N 1 0 302.374 3.290 40 5 DGBBRO CC[N+](C)(CC)C[C@@H](O)COc1ccc(OC)cc1C(C)(C)C ZINC000226071519 432703610 /nfs/dbraw/zinc/70/36/10/432703610.db2.gz CJHYHYADQNZZKQ-OAHLLOKOSA-N 1 0 324.485 3.219 40 5 DGBBRO C[NH2+][C@](C)(COC(=O)c1ccc([N+](=O)[O-])cc1)C1CCCCC1 ZINC000006491045 181344834 /nfs/dbraw/zinc/34/48/34/181344834.db2.gz PZZUDNGAXWSHOX-QGZVFWFLSA-N 1 0 320.389 3.310 40 5 DGBBRO C[C@@H]([NH2+]CCOC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000006494447 181346049 /nfs/dbraw/zinc/34/60/49/181346049.db2.gz NIKAAGXDMYYIBH-CYBMUJFWSA-N 1 0 314.341 3.102 40 5 DGBBRO Cc1cnc2ccc(C)c([N+](=O)[O-])c2c1NCCC[NH+](C)C ZINC000001625759 274827663 /nfs/dbraw/zinc/82/76/63/274827663.db2.gz ROVRIHQAUQJTMP-UHFFFAOYSA-N 1 0 302.378 3.123 40 5 DGBBRO Ic1cccc2cc3cccc[n+]3cc12 ZINC000001713647 283041560 /nfs/dbraw/zinc/04/15/60/283041560.db2.gz WLEMCCYVTJLPTL-UHFFFAOYSA-N 1 0 306.126 3.183 40 5 DGBBRO COc1ccc(C(=O)OC[C@@H]2CCC[N@+]3(C)CCCC[C@@H]23)cc1 ZINC000245232249 533351906 /nfs/dbraw/zinc/35/19/06/533351906.db2.gz RTMOHIUWLIAADG-QRFRQXIXSA-N 1 0 318.437 3.261 40 5 DGBBRO CCOC(=O)C[C@@H](c1ccc([N+](=O)[O-])cc1)[NH+]1CCCCC1 ZINC000006385677 181336174 /nfs/dbraw/zinc/33/61/74/181336174.db2.gz HFKACMRSMAREGH-HNNXBMFYSA-N 1 0 306.362 3.075 40 5 DGBBRO CCC[NH+](CCC)CCc1nc(-c2cccc([N+](=O)[O-])c2)n[nH]1 ZINC000062719543 257128878 /nfs/dbraw/zinc/12/88/78/257128878.db2.gz KGAVBSQYZIJKCT-UHFFFAOYSA-N 1 0 317.393 3.044 40 5 DGBBRO C[N+]1([C@@H](CO)Cc2c[nH]c3ccccc23)Cc2ccccc2C1 ZINC000001758669 431239012 /nfs/dbraw/zinc/23/90/12/431239012.db2.gz WEBVZKNMKCOTQL-GOSISDBHSA-N 1 0 307.417 3.232 40 5 in-vitro DGBBRO O=[N+]([O-])c1ccc(-c2c[n+](-c3ccccc3)c3n2CCS3)cc1 ZINC000027299036 1193866014 /nfs/dbraw/zinc/86/60/14/1193866014.db2.gz HRIXWADUHNZZJR-UHFFFAOYSA-N 1 0 324.385 3.446 40 5 DGBBRO C[N@+]12CCCC[C@@H]1[C@@H](COCC(=O)Oc1ccccc1)CCC2 ZINC000247692088 401060716 /nfs/dbraw/zinc/06/07/16/401060716.db2.gz WWQWQFSJWQNUDV-YVWKXTFCSA-N 1 0 318.437 3.018 40 5 biogenic,in-vitro DGBBRO C[N+]1(C[C@@H](O)COC23CC4CC(CC(C4)C2)C3)CCCCCC1 ZINC000036640195 278573297 /nfs/dbraw/zinc/57/32/97/278573297.db2.gz DLAPRYASTKTTJE-WFRNDULYSA-N 1 0 322.513 3.353 40 5 DGBBRO CC(C)(C)CC(C)(C)[NH2+]C[C@H](O)COc1ccccc1[N+](=O)[O-] ZINC000002679923 431262516 /nfs/dbraw/zinc/26/25/16/431262516.db2.gz MTIURMOKUIXZIC-ZDUSSCGKSA-N 1 0 324.421 3.139 40 5 DGBBRO CC[NH+](CC)Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1 ZINC000006949754 431326387 /nfs/dbraw/zinc/32/63/87/431326387.db2.gz FXXCAFVFZDXZBP-UHFFFAOYSA-N 1 0 317.345 3.282 40 5 DGBBRO COc1cc2c(cc1O)CC[N+](C)(C)[C@@H]2Cc1ccc(O)cc1 ZINC000014439259 431590269 /nfs/dbraw/zinc/59/02/69/431590269.db2.gz ZKTMLINFIQCERN-QGZVFWFLSA-O 1 0 314.405 3.023 40 5 endogenous,in-man DGBBRO CCOc1ccc(C(=O)O[C@@H]2C[C@H]3CCC[C@@H](C2)[N+]3(C)C)cc1 ZINC000100745083 431982605 /nfs/dbraw/zinc/98/26/05/431982605.db2.gz BHVJFWCIKURJEW-ALXJQNPVSA-N 1 0 318.437 3.402 40 5 DGBBRO CC[N+](C)(CC)C[C@H](O)CO[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C ZINC000226072524 288492195 /nfs/dbraw/zinc/49/21/95/288492195.db2.gz VVKLZZCUENYXJG-WNRNVDISSA-N 1 0 300.507 3.311 40 5 DGBBRO C[C@@H]1CCCCC[N@@H+]1CCCOC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004791872 181152606 /nfs/dbraw/zinc/15/26/06/181152606.db2.gz UELWWMDNEKMJIH-CQSZACIVSA-N 1 0 320.389 3.406 40 5 DGBBRO C[N+]1(C[C@@H](O)COCCC23CC4CC(CC(C4)C2)C3)CCCC1 ZINC000036640180 431840432 /nfs/dbraw/zinc/84/04/32/431840432.db2.gz FLCPNFNXYUXGLH-WFRNDULYSA-N 1 0 322.513 3.211 40 5 DGBBRO CC[N+](C)(CC)C[C@H](O)COc1ccc(OC)cc1C(C)(C)C ZINC000226071530 432704036 /nfs/dbraw/zinc/70/40/36/432704036.db2.gz CJHYHYADQNZZKQ-HNNXBMFYSA-N 1 0 324.485 3.219 40 5 DGBBRO O=[N+]([O-])c1ccc([C@@H](O)CC[N@@H+]2CC[C@@H]3CC[C@@H](C3)C2)cc1 ZINC000004934872 181174944 /nfs/dbraw/zinc/17/49/44/181174944.db2.gz XRBKXMOUFWSFIF-ZQIUZPCESA-N 1 0 304.390 3.140 40 5 DGBBRO O=[N+]([O-])c1ccc(C[N+]2(Cc3ccccc3)CCOCC2)cc1 ZINC000028628938 182531489 /nfs/dbraw/zinc/53/14/89/182531489.db2.gz FMFCDSARVWSBKF-UHFFFAOYSA-N 1 0 313.377 3.142 40 5 DGBBRO CCC[NH+](CCC)CCc1nc(-c2ccc([N+](=O)[O-])cc2)n[nH]1 ZINC000062719539 257128758 /nfs/dbraw/zinc/12/87/58/257128758.db2.gz MPBMFRXQJIWUMZ-UHFFFAOYSA-N 1 0 317.393 3.044 40 5 DGBBRO C[N@+]12CCCC[C@@H]1[C@H](COCC(=O)Oc1ccccc1)CCC2 ZINC000247692073 401060733 /nfs/dbraw/zinc/06/07/33/401060733.db2.gz WWQWQFSJWQNUDV-ILZDJORESA-N 1 0 318.437 3.018 40 5 biogenic,in-vitro DGBBRO O=[N+]([O-])c1ccc([C@@H](O)C[NH2+]Cc2ccc(Cl)cc2)cc1 ZINC000015109512 431604610 /nfs/dbraw/zinc/60/46/10/431604610.db2.gz FHUDGSCUHMFGGP-HNNXBMFYSA-N 1 0 306.749 3.071 40 5 DGBBRO CC(C)[NH2+]C[C@H](O)COc1c2ccccc2nc2ccccc21 ZINC000031772411 431766383 /nfs/dbraw/zinc/76/63/83/431766383.db2.gz JUSVXBAWLVGDTE-AWEZNQCLSA-N 1 0 310.397 3.126 40 5 DGBBRO COCCNC(=S)Nc1ccc2cc3ccccc3nc2c1 ZINC000409188114 434598319 /nfs/dbraw/zinc/59/83/19/434598319.db2.gz ASHYNWMVBUDRBJ-UHFFFAOYSA-N 1 0 311.410 3.321 40 5 DGBBRO CC[N+](C)(CC)C[C@H](O)CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C ZINC000245240471 202513205 /nfs/dbraw/zinc/51/32/05/202513205.db2.gz VVKLZZCUENYXJG-VSZNYVQBSA-N 1 0 300.507 3.311 40 5 DGBBRO CCOc1ccc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000006870342 257218809 /nfs/dbraw/zinc/21/88/09/257218809.db2.gz YTDRULHVBFJSHA-UHFFFAOYSA-N 1 0 315.373 3.195 40 5 DGBBRO C[N@+]12CCCC[C@H]1[C@@H](COCC(=O)Oc1ccccc1)CCC2 ZINC000247692078 401060754 /nfs/dbraw/zinc/06/07/54/401060754.db2.gz WWQWQFSJWQNUDV-IMFGXOCKSA-N 1 0 318.437 3.018 40 5 biogenic,in-vitro DGBBRO O=[N+]([O-])c1ccc([C@H](O)C[NH2+]Cc2ccc(Cl)cc2)cc1 ZINC000015109515 431604038 /nfs/dbraw/zinc/60/40/38/431604038.db2.gz FHUDGSCUHMFGGP-OAHLLOKOSA-N 1 0 306.749 3.071 40 5 DGBBRO COc1cc2c(cc1O)[C@@H](Cc1ccc(O)cc1)[N+](C)(C)CC2 ZINC000005764767 181281418 /nfs/dbraw/zinc/28/14/18/181281418.db2.gz CLWOXNLVWMXBRD-QGZVFWFLSA-O 1 0 314.405 3.023 40 5 biogenic,in-vitro DGBBRO