smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)=CCC[C@@H](C)c1c(=O)c(=O)c(C)c2[nH]c3ccccc3[nH]c1-2 ZINC000103016223 219248795 /nfs/dbraw/zinc/24/87/95/219248795.db2.gz QXZIUQFTMTZJQN-CYBMUJFWSA-N 0 0 336.435 4.892 1 5 EJBFRN COC(=O)c1cccc2c1[nH]c1c3cc(Br)ccc3oc21 ZINC000026188732 202139867 /nfs/dbraw/zinc/13/98/67/202139867.db2.gz MVHZQGZXMLGEEV-UHFFFAOYSA-N 0 0 344.164 4.616 1 5 EJBFRN O=[N+]([O-])c1ccccc1-c1ccc(/C=C/c2nc3ccccc3[nH]2)o1 ZINC000028861743 212640370 /nfs/dbraw/zinc/64/03/70/212640370.db2.gz LVNLDYDOTSCTJX-ZRDIBKRKSA-N 0 0 331.331 4.902 1 5 EJBFRN COc1cccc2c1nc1ccccc1c2Oc1ccc(CO)cc1 ZINC000026963026 212542948 /nfs/dbraw/zinc/54/29/48/212542948.db2.gz BOWOPZVCNYNWIX-UHFFFAOYSA-N 0 0 331.371 4.681 1 5 EJBFRN Cc1cccc2cc(CNc3ccc([N+](=O)[O-])cc3)c(Cl)nc12 ZINC000066076837 215006706 /nfs/dbraw/zinc/00/67/06/215006706.db2.gz VJUBLZSPSVPEQK-UHFFFAOYSA-N 0 0 327.771 4.717 1 5 EJBFRN O=[N+]([O-])c1cccc(OCCN(c2ccccc2)c2ccccc2)c1 ZINC000103290683 219284825 /nfs/dbraw/zinc/28/48/25/219284825.db2.gz HKLSRKKPXIUNMT-UHFFFAOYSA-N 0 0 334.375 4.812 1 5 EJBFRN COC(=O)c1ccc2c(c1)nc(-c1ccc(Cl)cc1)c1ccncc21 ZINC000073221852 216366721 /nfs/dbraw/zinc/36/67/21/216366721.db2.gz GYHFZKPOSNXUSC-UHFFFAOYSA-N 0 0 348.789 4.890 1 5 EJBFRN O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1ccc3ccccc3c21 ZINC000013554102 211576898 /nfs/dbraw/zinc/57/68/98/211576898.db2.gz HVVKFYHINSILFO-UHFFFAOYSA-N 0 0 336.350 4.511 1 5 EJBFRN CNc1ccccc1C(C)(C)c1cc(-c2cccc([N+](=O)[O-])c2)no1 ZINC000003196770 209976935 /nfs/dbraw/zinc/97/69/35/209976935.db2.gz NMFPPHUCMSUCJL-UHFFFAOYSA-N 0 0 337.379 4.617 3 5 EJBFRN COc1cccc2c1O[C@@H](c1cccc3ccccc31)C([N+](=O)[O-])=C2 ZINC000001642544 209772947 /nfs/dbraw/zinc/77/29/47/209772947.db2.gz PRGUAJTYXMEDET-FQEVSTJZSA-N 0 0 333.343 4.600 1 5 EJBFRN O=c1c2c(cnn1-c1ccccc1)nc1ccccc1c2-c1ccccc1 ZINC000001630690 209771677 /nfs/dbraw/zinc/77/16/77/209771677.db2.gz MUYAPUOWJXVSQP-UHFFFAOYSA-N 0 0 349.393 4.601 1 5 EJBFRN O=[N+]([O-])c1cc2oc(COc3ccc(Cl)cc3)nc2cc1Cl ZINC000028815063 202176186 /nfs/dbraw/zinc/17/61/86/202176186.db2.gz CCONYDGVYKEIKS-UHFFFAOYSA-N 0 0 339.134 4.622 1 5 EJBFRN Cc1cc2c(c(C)c1Cl)C(=O)C[C@@H](c1cccc([N+](=O)[O-])c1)O2 ZINC000096927854 218900226 /nfs/dbraw/zinc/90/02/26/218900226.db2.gz UOMWASJEENJPLV-AWEZNQCLSA-N 0 0 331.755 4.572 1 5 EJBFRN O=C(C[C@H](C[N+](=O)[O-])c1ccc(Cl)cc1)c1cc2ccccc2o1 ZINC000043122318 213562138 /nfs/dbraw/zinc/56/21/38/213562138.db2.gz OYUIMTRANLPGCO-CQSZACIVSA-N 0 0 343.766 4.720 1 5 EJBFRN O=[N+]([O-])c1ccc(C2=C(c3ccc(O)cc3)c3ccc(O)cc3C2)cc1 ZINC000029466396 202187026 /nfs/dbraw/zinc/18/70/26/202187026.db2.gz CBPWJHMOXKYEGK-UHFFFAOYSA-N 0 0 345.354 4.521 1 5 EJBFRN Cc1cc2nc3c4ccccc4n(C)cc-3c2cc1Br ZINC000102924414 204054352 /nfs/dbraw/zinc/05/43/52/204054352.db2.gz YZTUEISZFGQVFC-UHFFFAOYSA-N 0 0 325.209 4.902 1 5 EJBFRN O=C(c1ccc(-c2ccccc2)cc1)[C@H]1O[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006864587 210730670 /nfs/dbraw/zinc/73/06/70/210730670.db2.gz KARYCDQDNALMBI-NHCUHLMSSA-N 0 0 345.354 4.585 1 5 EJBFRN CC1(C)C=Cc2c(cc(O)c3c(=O)c4cc5ccccc5cc4[nH]c23)O1 ZINC000026480996 202144343 /nfs/dbraw/zinc/14/43/43/202144343.db2.gz MSGKXWSKKCVRCB-UHFFFAOYSA-N 0 0 343.382 4.724 1 5 EJBFRN CCc1nc2c3ccccc3oc2c2c3ccc(OC)cc3oc(=O)c12 ZINC000028467468 212620638 /nfs/dbraw/zinc/62/06/38/212620638.db2.gz LHPFHDAJRJOZJK-UHFFFAOYSA-N 0 0 345.354 4.812 1 5 EJBFRN O=c1oc2ccccc2c2c1[nH]c1cccc(-c3ccc(O)cc3)c12 ZINC000073199120 216363696 /nfs/dbraw/zinc/36/36/96/216363696.db2.gz FODJLTYSBLBSAN-UHFFFAOYSA-N 0 0 327.339 4.800 1 5 EJBFRN Cc1c2[nH]c3ccc(Br)cc3c2c(C)c2[nH]ccc(=O)c12 ZINC000011592514 211223113 /nfs/dbraw/zinc/22/31/13/211223113.db2.gz GAZAHJWSYHZFJY-UHFFFAOYSA-N 0 0 341.208 4.542 1 5 EJBFRN C[C@@H]1Cc2c3oc(-c4ccc([N+](=O)[O-])cc4)nc3c3ccccc3c2O1 ZINC000095573217 218439137 /nfs/dbraw/zinc/43/91/37/218439137.db2.gz XCMRUKTWUXDQOM-LLVKDONJSA-N 0 0 346.342 4.880 1 5 EJBFRN O=[N+]([O-])c1ccc(C2=NO[C@H](c3ccc(Cl)cc3Cl)C2)cc1 ZINC000098082255 219080254 /nfs/dbraw/zinc/08/02/54/219080254.db2.gz WDUOGYRHQBFPGK-HNNXBMFYSA-N 0 0 337.162 4.767 1 5 EJBFRN O=[N+]([O-])c1ccc2[nH]c3cnc4c5ccc(Cl)cc5[nH]c4c3c2c1 ZINC000100660638 219104233 /nfs/dbraw/zinc/10/42/33/219104233.db2.gz KBKHECCSMWDZKZ-UHFFFAOYSA-N 0 0 336.738 4.864 1 5 EJBFRN COc1cc(/C=C/c2ccc3ccccc3c2)cc([N+](=O)[O-])c1OC ZINC000013608025 201902906 /nfs/dbraw/zinc/90/29/06/201902906.db2.gz HMBHLSFDCBXYET-BQYQJAHWSA-N 0 0 335.359 4.936 1 5 EJBFRN CCCN(CCC)c1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])CCCC2(C)C ZINC000103190781 219267218 /nfs/dbraw/zinc/26/72/18/219267218.db2.gz YVLHJIPWKWBCBR-UHFFFAOYSA-N 0 0 349.431 4.743 1 5 EJBFRN CC(=O)c1ccc2[nH]c3nccc(Nc4cccc([N+](=O)[O-])c4)c3c2c1 ZINC000103297338 219286431 /nfs/dbraw/zinc/28/64/31/219286431.db2.gz VCHPXQWCAXPYAS-UHFFFAOYSA-N 0 0 346.346 4.571 1 5 EJBFRN O=C(c1ccccc1Cl)c1cc2c(ccc3ccccc32)oc1=O ZINC000040950664 213403988 /nfs/dbraw/zinc/40/39/88/213403988.db2.gz MDEVRBYVESNZPL-UHFFFAOYSA-N 0 0 334.758 4.831 1 5 EJBFRN O=[N+]([O-])c1cccc(C2=C(c3ccc(O)cc3)c3ccc(O)cc3C2)c1 ZINC000029466399 202186491 /nfs/dbraw/zinc/18/64/91/202186491.db2.gz QKSBADUJGCJFHF-UHFFFAOYSA-N 0 0 345.354 4.521 1 5 EJBFRN O=[N+]([O-])c1ccc2nc(-c3ccc(Oc4ccccc4)cc3)n(O)c2c1 ZINC000028957191 212646483 /nfs/dbraw/zinc/64/64/83/212646483.db2.gz UIWDHMBYSYDKGR-UHFFFAOYSA-N 0 0 347.330 4.641 1 5 EJBFRN O=c1oc2ccc(Cl)cc2c2nc3c(cc12)CCc1ccccc1-3 ZINC000103272125 219280210 /nfs/dbraw/zinc/28/02/10/219280210.db2.gz JSPKZVGBZFXQBE-UHFFFAOYSA-N 0 0 333.774 4.760 1 5 EJBFRN O=[N+]([O-])c1ccc(-c2nc3ccccn3c2NC2CCCCC2)cc1 ZINC000072141017 216027352 /nfs/dbraw/zinc/02/73/52/216027352.db2.gz PWIHSXHFHAQESQ-UHFFFAOYSA-N 0 0 336.395 4.654 1 5 EJBFRN CC(C)=CCn1c2ccccc2nc2c3ccc(C)cc3c(=O)cc1-2 ZINC000073278200 216372396 /nfs/dbraw/zinc/37/23/96/216372396.db2.gz XLBCUFQQXOWFER-UHFFFAOYSA-N 0 0 328.415 4.929 1 5 EJBFRN O=C1N=Nc2c3ccccc3c(O)c3c(N4CCCCC4)ccc1c23 ZINC000101690479 219156694 /nfs/dbraw/zinc/15/66/94/219156694.db2.gz KCMDZSIUPJHYKH-UHFFFAOYSA-N 0 0 331.375 4.926 1 5 EJBFRN O=C(c1ccc(-c2ccccc2)cc1)[C@H]1O[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000103179605 219266428 /nfs/dbraw/zinc/26/64/28/219266428.db2.gz BQLCBXPVIFBXHJ-NHCUHLMSSA-N 0 0 345.354 4.585 1 5 EJBFRN COc1cc(O)c(Cc2ccc(O)cc2)c2ccc3cc(O)ccc3c12 ZINC000014444087 291013033 /nfs/dbraw/zinc/01/30/33/291013033.db2.gz XCJSWJPRPDMYLS-UHFFFAOYSA-N 0 0 346.382 4.709 1 5 biogenic,in-vitro EJBFRN O=C(c1ccc([N+](=O)[O-])cc1)N1c2ccccc2Oc2ccccc21 ZINC000095575161 218439175 /nfs/dbraw/zinc/43/91/75/218439175.db2.gz HORYLVQODYGBBZ-UHFFFAOYSA-N 0 0 332.315 4.679 1 5 EJBFRN O=[N+]([O-])c1ccc(Oc2ccccc2-c2ccccc2)c2nonc21 ZINC000095597338 218443691 /nfs/dbraw/zinc/44/36/91/218443691.db2.gz TYKLIWAWZXIOFQ-UHFFFAOYSA-N 0 0 333.303 4.590 1 5 EJBFRN O=[N+]([O-])c1ccc(N2N=C(c3ccco3)C[C@@H]2c2ccccc2)cc1 ZINC000006996132 210753773 /nfs/dbraw/zinc/75/37/73/210753773.db2.gz ZYVHICVEXRPVAG-GOSISDBHSA-N 0 0 333.347 4.544 3 5 EJBFRN CCCCNc1ccc2c3nc4ccccc4n3c(=O)c3cccc1c23 ZINC000096934435 218901920 /nfs/dbraw/zinc/90/19/20/218901920.db2.gz CCMZXAMUHDTUNB-UHFFFAOYSA-N 0 0 341.414 4.804 1 5 EJBFRN O=[N+]([O-])c1ccc2[nH]c3cnc4c5cc(Cl)ccc5[nH]c4c3c2c1 ZINC000100660634 219103605 /nfs/dbraw/zinc/10/36/05/219103605.db2.gz WNNZSBUOBUWRMV-UHFFFAOYSA-N 0 0 336.738 4.864 1 5 EJBFRN O=[N+]([O-])c1ccc(-c2nc3cc4ccc[nH]c4cc3n2)c2ccccc21 ZINC000073224645 203260512 /nfs/dbraw/zinc/26/05/12/203260512.db2.gz PTQNRTGOLOBXAE-UHFFFAOYSA-N 0 0 340.342 4.840 1 5 EJBFRN Oc1ccc(-c2[nH]c3ccccc3c3ncnc4ncc2-c43)c(Cl)c1 ZINC000045387339 581098907 /nfs/dbraw/zinc/09/89/07/581098907.db2.gz NXGKHHZHGCQDFN-UHFFFAOYSA-N 0 0 346.777 4.685 1 5 EJBFRN [O-][N+](CCc1c[nH]c2ccccc12)(Cc1ccco1)Cc1ccco1 ZINC000071340835 717132871 /nfs/dbraw/zinc/13/28/71/717132871.db2.gz VWGXEHQUMYFLHD-UHFFFAOYSA-N 0 0 336.391 4.611 1 5 EJBFRN CCOc1ccc(-c2nc3c([nH]2)c2cccnc2c2ncccc32)cc1 ZINC000073240821 216368218 /nfs/dbraw/zinc/36/82/18/216368218.db2.gz MQDMHORITYCADB-UHFFFAOYSA-N 0 0 340.386 4.725 1 5 EJBFRN CSC1=Nc2ccccc2-c2c(c3cc([N+](=O)[O-])ccc3n2C)C1 ZINC000013532136 211573027 /nfs/dbraw/zinc/57/30/27/211573027.db2.gz QYZSWYXCDBQHQO-UHFFFAOYSA-N 0 0 337.404 4.703 1 5 EJBFRN O=[N+]([O-])c1ccc(C2=NO[C@@H](c3ccc(Cl)cc3Cl)C2)cc1 ZINC000098082256 219080246 /nfs/dbraw/zinc/08/02/46/219080246.db2.gz WDUOGYRHQBFPGK-OAHLLOKOSA-N 0 0 337.162 4.767 1 5 EJBFRN CC(C)c1nc2c(s1)CCc1onc(-c3cccc([N+](=O)[O-])c3)c1-2 ZINC000012726549 201862218 /nfs/dbraw/zinc/86/22/18/201862218.db2.gz FNLYOBNRONIMHQ-UHFFFAOYSA-N 0 0 341.392 4.595 3 5 EJBFRN Cc1cccc(Nc2ncnc3c4cc([N+](=O)[O-])ccc4sc32)c1 ZINC000003815186 210076852 /nfs/dbraw/zinc/07/68/52/210076852.db2.gz VRACYLKRFFVNRG-UHFFFAOYSA-N 0 0 336.376 4.805 1 5 EJBFRN O=C1c2ccsc2/C(=C\c2ccc([N+](=O)[O-])cc2)c2ccccc21 ZINC000035080137 213007073 /nfs/dbraw/zinc/00/70/73/213007073.db2.gz CZALAKONFXDRCG-BOPFTXTBSA-N 0 0 333.368 4.790 1 5 EJBFRN CCOC(=O)c1nccc2c(C)c3c(cc21)c1cc(O)ccc1n3CC ZINC000026501431 212523004 /nfs/dbraw/zinc/52/30/04/212523004.db2.gz LUMHPNJQTBHGHI-UHFFFAOYSA-N 0 0 348.402 4.553 1 5 EJBFRN Cc1ccc(-n2ncc3c2-c2cc([N+](=O)[O-])ccc2C(C)(C)C3)cc1 ZINC000084587327 217617989 /nfs/dbraw/zinc/61/79/89/217617989.db2.gz HKDGUGXEXCUUOT-UHFFFAOYSA-N 0 0 333.391 4.590 1 5 EJBFRN CC(=O)n1c2ccccc2sc2cc(Cl)ccc2n1C(C)=O ZINC000137736904 527442120 /nfs/dbraw/zinc/44/21/20/527442120.db2.gz BQCYNBXNJHMKMI-UHFFFAOYSA-N 0 0 332.812 4.756 1 5 EJBFRN O=C(c1ccc(-c2ccccc2)cc1)[C@H]1O[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000103179610 219266654 /nfs/dbraw/zinc/26/66/54/219266654.db2.gz UVFFRNRAVYHWEC-NHCUHLMSSA-N 0 0 345.354 4.585 1 5 EJBFRN O=C(c1cc(Cl)cc(Cl)c1)n1ccc2cc([N+](=O)[O-])ccc21 ZINC000040566194 213352275 /nfs/dbraw/zinc/35/22/75/213352275.db2.gz LAVJMZQVTZBCKW-UHFFFAOYSA-N 0 0 335.146 4.545 1 5 EJBFRN Clc1ccc(-c2nc3c([nH]2)c2cccnc2c2ncccc32)cc1 ZINC000073221530 203260628 /nfs/dbraw/zinc/26/06/28/203260628.db2.gz AVYYURWQBJQNLD-UHFFFAOYSA-N 0 0 330.778 4.980 1 5 EJBFRN CCC(CC)Nc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])CCCC2(C)C ZINC000103192480 204066305 /nfs/dbraw/zinc/06/63/05/204066305.db2.gz VRBHIILAAAKKQA-UHFFFAOYSA-N 0 0 335.404 4.717 1 5 EJBFRN Clc1ccc2oc3nc4ccccc4c-3c(N3CCOCC3)c2c1 ZINC000095576081 218439530 /nfs/dbraw/zinc/43/95/30/218439530.db2.gz GMDDZNHRQAXDDS-UHFFFAOYSA-N 0 0 338.794 4.576 1 5 EJBFRN CC(=O)n1c2ccccc2sc2cccc(Cl)c2n1C(C)=O ZINC000066258598 215027800 /nfs/dbraw/zinc/02/78/00/215027800.db2.gz WXINTIBNCAQMMV-UHFFFAOYSA-N 0 0 332.812 4.756 1 5 EJBFRN CC(=O)OCCOc1cc2c3ccccc3[nH]c2c(C)c2cccc1-2 ZINC000001658405 209775382 /nfs/dbraw/zinc/77/53/82/209775382.db2.gz IQJWIENRSWUZEU-UHFFFAOYSA-N 0 0 333.387 4.676 1 5 EJBFRN O=C(Nc1ccc2nc3ccccc3nc2c1)c1cccc(Cl)c1 ZINC000096935020 203901949 /nfs/dbraw/zinc/90/19/49/203901949.db2.gz VHNPHPVDCWKLHH-UHFFFAOYSA-N 0 0 333.778 4.689 1 5 EJBFRN O=[N+]([O-])c1ccc(C2=NO[C@H]3CCCCCC[C@@H]23)cc1C(F)(F)F ZINC000095577327 218439942 /nfs/dbraw/zinc/43/99/42/218439942.db2.gz MYRFEWWWKLHDFO-RISCZKNCSA-N 0 0 342.317 4.687 1 5 EJBFRN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000103171949 219265707 /nfs/dbraw/zinc/26/57/07/219265707.db2.gz YOIBLKBXMDXFOJ-LIINSCGZSA-N 0 0 331.412 4.612 1 5 EJBFRN CC1(C)CCc2cc3c4oc5c(cccc5O)c4c(=O)oc3cc2O1 ZINC000033832031 291010920 /nfs/dbraw/zinc/01/09/20/291010920.db2.gz IHQGOXPJZNAHOY-UHFFFAOYSA-N 0 0 336.343 4.502 1 5 biogenic,in-vitro EJBFRN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000103171952 204064271 /nfs/dbraw/zinc/06/42/71/204064271.db2.gz UPLODOBPEDEZQC-VXKXYOPPSA-N 0 0 331.412 4.612 1 5 EJBFRN O=C(Nc1ccc([N+](=O)[O-])cc1)c1sc2sccc2c1Cl ZINC000078395749 217047624 /nfs/dbraw/zinc/04/76/24/217047624.db2.gz QMEVKVIBRMZAEO-UHFFFAOYSA-N 0 0 338.797 4.777 1 5 EJBFRN