smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])COc1ccccc1/C=C1/Oc2c(ccc(O)c2O)C1=O ZINC000027421909 202154550 /nfs/dbraw/zinc/15/45/50/202154550.db2.gz IBLKBNQJQUCCMG-NTUHNPAUSA-N -1 0 328.276 2.177 1 30 EEEFRM COc1ccc(N(C(=O)[C@@H](C)CS)[C@H](C)C(=O)[O-])cc1OC ZINC000028263310 202168399 /nfs/dbraw/zinc/16/83/99/202168399.db2.gz QMKCAFICSCUPEE-VHSXEESVSA-N -1 0 327.402 2.076 1 30 EEEFRM C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)[O-] ZINC000100784056 219106779 /nfs/dbraw/zinc/10/67/79/219106779.db2.gz UXLXLQYIDWLPKX-JIJCMNDFSA-N -1 0 330.380 2.056 1 30 endogenous,in-man EEEFRM CSC(C)=NOC(=O)NSN=C([O-])ON=C(C)SC ZINC000035328278 202297983 /nfs/dbraw/zinc/29/79/83/202297983.db2.gz BAKXBZPQTXCKRR-NXZHAISVSA-N -1 0 326.425 2.395 1 30 in-vitro EEEFRM C=C1C[C@]23C[C@H]1[C@H](O)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-] ZINC000070454929 290968043 /nfs/dbraw/zinc/96/80/43/290968043.db2.gz IPHNMKITOREFLW-MHKXYFPYSA-N -1 0 332.396 2.136 1 30 biogenic,in-vitro EEEFRM CSCC[C@@H](NC(=O)[C@H](CS)Cc1ccccc1)C(=O)[O-] ZINC000026479183 201386825 /nfs/dbraw/zinc/38/68/25/201386825.db2.gz HNZBQOSYCFLCAE-QWHCGFSZSA-N -1 0 327.471 2.098 1 30 EEEFRM C=C1C(=O)[C@]23C[C@H]1CC[C@@H]2[C@]1(C)C(=O)CC[C@@](C)(C(=O)[O-])[C@H]1C[C@@H]3O ZINC000072104714 203162260 /nfs/dbraw/zinc/16/22/60/203162260.db2.gz CLGOGJHVMHIUDO-PSFOJYCLSA-N -1 0 346.423 2.369 3 30 EEEFRM C[C@@H](CS)C(=O)N1C[C@H](Oc2ccc(Cl)cc2)C[C@H]1C(=O)[O-] ZINC000027999335 212594241 /nfs/dbraw/zinc/59/42/41/212594241.db2.gz XGGGHQKFFFAETI-BIMULSAOSA-N -1 0 343.832 2.339 1 30 EEEFRM C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12OC(=O)[C@](C)(CC[C@@H]1O)[C@H]2[C@@H]3C(=O)[O-] ZINC000070454941 290968046 /nfs/dbraw/zinc/96/80/46/290968046.db2.gz JKQCGVABHHQYKQ-XZXFKYPMSA-N -1 0 332.396 2.136 1 30 biogenic,in-vitro EEEFRM O=C([O-])c1ccc(NC(=S)N/N=C2\C(=O)Nc3ccccc32)cc1 ZINC000073157437 216358673 /nfs/dbraw/zinc/35/86/73/216358673.db2.gz XBNVUQAIJWXMDN-UHFFFAOYSA-N -1 0 340.364 2.028 1 30 EEEFRM CC1=C(C(=O)[O-])C(=O)C[C@@H]2CCC[C@@]3(C(=O)Nc4ccccc43)N12 ZINC000103558964 290968665 /nfs/dbraw/zinc/96/86/65/290968665.db2.gz QQDWEMDBMCNRPU-BBATYDOGSA-N -1 0 326.352 2.020 1 30 biogenic,in-vitro EEEFRM C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-] ZINC000070454928 560047958 /nfs/dbraw/zinc/04/79/58/560047958.db2.gz IPHNMKITOREFLW-MTVNJVDJSA-N -1 0 332.396 2.136 1 30 biogenic,in-vitro EEEFRM C[C@@H]1CCC(=CNc2ccccc2F)c2ncc(C(=O)[O-])c(=O)n21 ZINC000100771965 219106546 /nfs/dbraw/zinc/10/65/46/219106546.db2.gz KCAUDGFTUAZJFX-OQOREVAYSA-N -1 0 329.331 2.322 1 30 EEEFRM C[C@H]1CCC(N=Nc2ccccc2F)c2ncc(C(=O)[O-])c(=O)n21 ZINC000038153679 213203472 /nfs/dbraw/zinc/20/34/72/213203472.db2.gz PFTZFJAHLMEEKS-PQHMUEMWSA-N -1 0 330.319 2.252 1 30 EEEFRM COc1c2c(c(O)c3c1C(=O)C(OC)=C([O-])C3=O)[C@@H](C)O[C@H](C)C2 ZINC000040407143 213299792 /nfs/dbraw/zinc/29/97/92/213299792.db2.gz UIBXAMHOHCDVSB-RNFRBKRXSA-N -1 0 334.324 2.218 1 30 EEEFRM C[C@H]1CCC(=NNc2ccccc2)c2ncc(CC(=O)[O-])c(=O)n21 ZINC000040791238 213387088 /nfs/dbraw/zinc/38/70/88/213387088.db2.gz LBQDBYOUOYUTAL-BTNWAMHGSA-N -1 0 326.356 2.041 1 30 EEEFRM C=C1C[C@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)[O-] ZINC000100778376 571827637 /nfs/dbraw/zinc/82/76/37/571827637.db2.gz QYXZQZMPZUEEML-TZGNGTQESA-N -1 0 346.423 2.384 1 30 endogenous,in-man EEEFRM Cc1cccc(NN=C2CC[C@H](C)n3c(=O)c(C(=O)[O-])cnc32)c1 ZINC000040466751 213310944 /nfs/dbraw/zinc/31/09/44/213310944.db2.gz WUHFIBQMXMWMIL-BTNWAMHGSA-N -1 0 326.356 2.421 1 30 EEEFRM O=C([O-])C1C(=O)c2ccccc2C(=O)C1=Nc1ccc(CCO)cc1 ZINC000102987575 219245603 /nfs/dbraw/zinc/24/56/03/219245603.db2.gz LMBCMMMWUONXKB-UHFFFAOYSA-N -1 0 337.331 2.051 1 30 EEEFRM COc1ccc(N(C(=O)[C@H](C)CS)[C@H](C)C(=O)[O-])cc1OC ZINC000028263318 212611708 /nfs/dbraw/zinc/61/17/08/212611708.db2.gz QMKCAFICSCUPEE-NXEZZACHSA-N -1 0 327.402 2.076 1 30 EEEFRM O=C(C=CC(Br)=Cc1ccccc1)C1=C([O-])CNC1=O ZINC000026014069 202138091 /nfs/dbraw/zinc/13/80/91/202138091.db2.gz IUGVVSPEFVOLME-VEQVDCDKSA-N -1 0 334.169 2.490 1 30 EEEFRM CCOC(=O)c1c2c(sc1NC(=O)[N-]S(C)(=O)=O)CCCC2 ZINC000028567758 202172295 /nfs/dbraw/zinc/17/22/95/202172295.db2.gz SQOQKRHOECNUPD-UHFFFAOYSA-N -1 0 346.430 2.089 1 30 EEEFRM C[C@@]1(c2cccc(I)c2)OC(C(=O)[O-])=CC1=O ZINC000036377855 202324267 /nfs/dbraw/zinc/32/42/67/202324267.db2.gz QJKQNKXFEZQYQP-LBPRGKRZSA-N -1 0 344.104 2.074 1 30 EEEFRM C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)C(=O)CC[C@@](C)(C(=O)[O-])[C@@H]1C[C@@H]3O ZINC000072104717 203162866 /nfs/dbraw/zinc/16/28/66/203162866.db2.gz CLGOGJHVMHIUDO-FQUJQCDKSA-N -1 0 346.423 2.369 3 30 EEEFRM O=C(CCCCCCN1C(=O)/C(=N\[O-])c2cc(Cl)ccc21)NO ZINC000103294343 204072790 /nfs/dbraw/zinc/07/27/90/204072790.db2.gz FBRYAWBKACNJBY-JXAWBTAJSA-N -1 0 339.779 2.321 1 30 EEEFRM C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12OC(=O)[C@](C)(CC[C@H]1O)[C@H]2[C@@H]3C(=O)[O-] ZINC000070454931 560047881 /nfs/dbraw/zinc/04/78/81/560047881.db2.gz JKQCGVABHHQYKQ-YZVDRFENSA-N -1 0 332.396 2.136 1 30 biogenic,in-vitro EEEFRM CCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1[O-] ZINC000101065822 219115437 /nfs/dbraw/zinc/11/54/37/219115437.db2.gz NXNYZMCJEATBKA-XHDPSFHLSA-N -1 0 330.377 2.284 1 30 EEEFRM Cc1nc2n(c(=O)c1C(=O)[O-])[C@H](C)CCC2N=Nc1ccccc1 ZINC000101165696 204001813 /nfs/dbraw/zinc/00/18/13/204001813.db2.gz PTMLSROVUJDKCJ-JPYHIROTSA-N -1 0 326.356 2.421 1 30 EEEFRM C=CCOc1ccc(C(=O)C2=C([O-])CN(C(C)C)C2=O)c(OC)c1 ZINC000103154546 204064644 /nfs/dbraw/zinc/06/46/44/204064644.db2.gz IEGLVURDGCAHAX-MSUUIHNZSA-N -1 0 331.368 2.349 1 30 EEEFRM Cc1cccc(NN=C2CC[C@@H](C)n3c(=O)c(C(=O)[O-])cnc32)c1 ZINC000040466752 213310680 /nfs/dbraw/zinc/31/06/80/213310680.db2.gz WUHFIBQMXMWMIL-OHARDZCESA-N -1 0 326.356 2.421 1 30 EEEFRM COc1cc(C(=O)[O-])c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1 ZINC000063298427 214753442 /nfs/dbraw/zinc/75/34/42/214753442.db2.gz YBQVRQQJXBGPTB-UHFFFAOYSA-N -1 0 347.718 2.352 1 30 EEEFRM C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)[C@@H](O)CC[C@@](C)(C(=O)[O-])[C@H]1C[C@@H]3O ZINC000072120340 216013627 /nfs/dbraw/zinc/01/36/27/216013627.db2.gz LRECIABFFPIQSO-BALPIQRXSA-N -1 0 348.439 2.161 3 30 EEEFRM O=C([O-])CNC(=O)c1ccc(NC(=S)NN=C2CCCCC2)cc1 ZINC000096921921 218899868 /nfs/dbraw/zinc/89/98/68/218899868.db2.gz JNOPYSQEVVJPMR-UHFFFAOYSA-N -1 0 348.428 2.108 1 30 EEEFRM COC(=O)CC(=O)N[C@H](Cc1c[nH]c2cccc(Cl)c12)C(=O)[O-] ZINC000013386792 571700172 /nfs/dbraw/zinc/70/01/72/571700172.db2.gz ITVFBZXHWIFZDX-LLVKDONJSA-N -1 0 338.747 2.337 1 30 endogenous,in-man EEEFRM C=C1C(=O)[C@]23C[C@H]1CC[C@@H]2[C@@]1(C)[C@@H](C[C@@H]3O)[C@](C)(C(=O)[O-])CC[C@@H]1O ZINC000072120339 216013493 /nfs/dbraw/zinc/01/34/93/216013493.db2.gz LRECIABFFPIQSO-CZGCYONISA-N -1 0 348.439 2.161 3 30 EEEFRM C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1C[C@@H]3O ZINC000084618233 217621258 /nfs/dbraw/zinc/62/12/58/217621258.db2.gz BSPNTRYRRCCKFJ-UCWNZCKUSA-N -1 0 348.439 2.161 1 30 EEEFRM Cc1ccc(NN=C2CC[C@H](C)n3c(=O)c(C(=O)[O-])cnc32)cc1 ZINC000038153700 213204109 /nfs/dbraw/zinc/20/41/09/213204109.db2.gz CGEJHGRKXOOFHL-BTNWAMHGSA-N -1 0 326.356 2.421 1 30 EEEFRM O=C([O-])/C=C1\C[N@@H+]([C@H](C(=O)[O-])c2ccccc2Cl)CC[C@H]1S ZINC000053229815 214171440 /nfs/dbraw/zinc/17/14/40/214171440.db2.gz GZZDPOCSWMTUJU-ODAKQPGBSA-N -1 0 341.816 2.481 1 30 EEEFRM Cc1ccc(NC=C2CC[C@@H](C)n3c(=O)c(C(=O)[O-])cnc32)cc1 ZINC000100770902 219106473 /nfs/dbraw/zinc/10/64/73/219106473.db2.gz OAXWUPGGPFTBDN-DKSCHZSNSA-N -1 0 325.368 2.492 1 30 EEEFRM C[C@H]1CCC(=CNc2ccc(F)cc2)c2ncc(C(=O)[O-])c(=O)n21 ZINC000100775129 219106682 /nfs/dbraw/zinc/10/66/82/219106682.db2.gz KSRPRRVIDJZIJB-WHGJXMNKSA-N -1 0 329.331 2.322 1 30 EEEFRM COc1ccccc1N=NC1CC[C@H](C)n2c(=O)c(C(=O)[O-])cnc21 ZINC000040466641 213310970 /nfs/dbraw/zinc/31/09/70/213310970.db2.gz VOSMIVRLZSSJJP-JGASNLTESA-N -1 0 342.355 2.121 1 30 EEEFRM C[C@@H]1CCC(N=Nc2ccccc2F)c2ncc(C(=O)[O-])c(=O)n21 ZINC000038153678 213204040 /nfs/dbraw/zinc/20/40/40/213204040.db2.gz PFTZFJAHLMEEKS-FLNUOUKISA-N -1 0 330.319 2.252 1 30 EEEFRM O=C(NO)c1cnc([N-]c2nnc(-c3ccccc3Cl)o2)nc1 ZINC000072122910 216014846 /nfs/dbraw/zinc/01/48/46/216014846.db2.gz XWHMNBPQBJZXBX-UHFFFAOYSA-N -1 0 332.707 2.043 1 30 EEEFRM C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@]12C=CC[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)[O-] ZINC000100784058 219106471 /nfs/dbraw/zinc/10/64/71/219106471.db2.gz UXLXLQYIDWLPKX-NHJQEKMRSA-N -1 0 330.380 2.056 1 30 endogenous,in-man EEEFRM C=C(C)C[C@@H]1N(c2ccccc2)C(=O)[C@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@]12O3 ZINC000043737349 277782025 /nfs/dbraw/zinc/78/20/25/277782025.db2.gz IDZVBZRLNMBRMS-ZAHIEGGZSA-N -1 0 325.364 2.392 1 30 EEEFRM C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(C)[C@@H](C[C@@H]3O)[C@](C)(C(=O)[O-])CC[C@@H]1O ZINC000072120341 216014006 /nfs/dbraw/zinc/01/40/06/216014006.db2.gz LRECIABFFPIQSO-VQHPJEMPSA-N -1 0 348.439 2.161 3 30 EEEFRM C[C@H]1CCC(=NNc2ccc(F)cc2)c2ncc(C(=O)[O-])c(=O)n21 ZINC000038153703 213204190 /nfs/dbraw/zinc/20/41/90/213204190.db2.gz ZXPBEUXFWUEPIP-PQHMUEMWSA-N -1 0 330.319 2.252 1 30 EEEFRM COc1ccccc1N=NC1CC[C@@H](C)n2c(=O)c(C(=O)[O-])cnc21 ZINC000040466639 213310892 /nfs/dbraw/zinc/31/08/92/213310892.db2.gz VOSMIVRLZSSJJP-MDSXTQFQSA-N -1 0 342.355 2.121 1 30 EEEFRM CS(=O)(=O)c1ccc(C(=O)C2=C([O-])CCCC2=O)c(Cl)c1 ZINC000096341899 218744877 /nfs/dbraw/zinc/74/48/77/218744877.db2.gz NNRKAHNGSFUZKF-UHFFFAOYSA-N -1 0 328.773 2.335 1 30 EEEFRM COc1ccc(NC=C2CC[C@H](C)n3c(=O)c(C(=O)[O-])cnc32)cc1 ZINC000102199460 219190585 /nfs/dbraw/zinc/19/05/85/219190585.db2.gz MYYOXKVMGJMRFT-LOMXTUQMSA-N -1 0 341.367 2.192 1 30 EEEFRM CCOc1ccc(N(CC(=O)[O-])C(=O)[C@H](C)CS)cc1OCC ZINC000028259911 212612097 /nfs/dbraw/zinc/61/20/97/212612097.db2.gz SFPRIWLQFPMFOE-LLVKDONJSA-N -1 0 341.429 2.468 1 30 EEEFRM C=C1C[C@]23C[C@H]1CC=C2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)[O-] ZINC000100783025 571838790 /nfs/dbraw/zinc/83/87/90/571838790.db2.gz BSBICXIQCTXPMN-FARKZYBSSA-N -1 0 330.380 2.056 1 30 endogenous,in-man EEEFRM CC[C@H](C)N1CC([O-])=C(C(=O)c2cc(OC)c(OC)cc2OC)C1=O ZINC000103272113 219280823 /nfs/dbraw/zinc/28/08/23/219280823.db2.gz LTFSRMGIRPJUCJ-PXSDHIKXSA-N -1 0 349.383 2.191 1 30 EEEFRM C=C1C(=O)[C@]23C[C@H]1CC[C@@H]2[C@]1(C)C(=O)CC[C@@](C)(C(=O)[O-])[C@@H]1C[C@@H]3O ZINC000072104715 216009473 /nfs/dbraw/zinc/00/94/73/216009473.db2.gz CLGOGJHVMHIUDO-RZXHAHPMSA-N -1 0 346.423 2.369 3 30 EEEFRM Cc1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)[O-])cc1 ZINC000040865332 213394878 /nfs/dbraw/zinc/39/48/78/213394878.db2.gz JACLNVPWBGMSHO-YPMHNXCESA-N -1 0 327.471 2.364 1 30 EEEFRM C[C@@H]1CCC(=NNc2ccc(F)cc2)c2ncc(C(=O)[O-])c(=O)n21 ZINC000038153702 213203992 /nfs/dbraw/zinc/20/39/92/213203992.db2.gz ZXPBEUXFWUEPIP-FLNUOUKISA-N -1 0 330.319 2.252 1 30 EEEFRM CC[C@@H](C)N1CC([O-])=C(C(=O)c2cc(OC)c(OC)cc2OC)C1=O ZINC000103272110 219280613 /nfs/dbraw/zinc/28/06/13/219280613.db2.gz LTFSRMGIRPJUCJ-ILIMUTSYSA-N -1 0 349.383 2.191 1 30 EEEFRM C=C1C[C@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@H]2[C@H]3C(=O)[O-] ZINC000100778378 571827648 /nfs/dbraw/zinc/82/76/48/571827648.db2.gz QYXZQZMPZUEEML-MENMWXSUSA-N -1 0 346.423 2.384 1 30 endogenous,in-man EEEFRM O=C(NO)c1cnc([N-]c2nnc(-c3ccc(Cl)cc3)o2)nc1 ZINC000072126270 203165792 /nfs/dbraw/zinc/16/57/92/203165792.db2.gz PMEDBASTGOEEIH-UHFFFAOYSA-N -1 0 332.707 2.043 1 30 EEEFRM CCOc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=NCC(=O)OC ZINC000101659338 219153156 /nfs/dbraw/zinc/15/31/56/219153156.db2.gz ZDRDGNHIMOJBSI-CAOOACKPSA-N -1 0 337.763 2.222 1 30 EEEFRM Cc1ccccc1NN=C1CC[C@@H](C)n2c(=O)c(C(=O)[O-])cnc21 ZINC000039305379 213234560 /nfs/dbraw/zinc/23/45/60/213234560.db2.gz XPILBRCHOIPYSA-OHARDZCESA-N -1 0 326.356 2.421 1 30 EEEFRM C[C@@H]1CCC(=CNc2ccc(F)cc2)c2ncc(C(=O)[O-])c(=O)n21 ZINC000100775127 219106681 /nfs/dbraw/zinc/10/66/81/219106681.db2.gz KSRPRRVIDJZIJB-OQOREVAYSA-N -1 0 329.331 2.322 1 30 EEEFRM CSCC[C@@H](NC(=O)[C@@H](CS)Cc1ccccc1C)C(=O)[O-] ZINC000026497348 212522278 /nfs/dbraw/zinc/52/22/78/212522278.db2.gz FGXXIAHRYGHABD-ZIAGYGMSSA-N -1 0 341.498 2.406 1 30 EEEFRM O=C([O-])/C=C1\C[N@@H+]([C@H](C(=O)[O-])c2ccccc2Cl)CC[C@@H]1S ZINC000053229813 214171704 /nfs/dbraw/zinc/17/17/04/214171704.db2.gz GZZDPOCSWMTUJU-VWZQRQAESA-N -1 0 341.816 2.481 1 30 EEEFRM C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-] ZINC000070454925 290968047 /nfs/dbraw/zinc/96/80/47/290968047.db2.gz UXLXLQYIDWLPKX-KQBHUUJHSA-N -1 0 330.380 2.056 1 30 biogenic,in-vitro EEEFRM COC(=O)CC(=O)N[C@@H](Cc1c[nH]c2cccc(Cl)c12)C(=O)[O-] ZINC000013386791 571700253 /nfs/dbraw/zinc/70/02/53/571700253.db2.gz ITVFBZXHWIFZDX-NSHDSACASA-N -1 0 338.747 2.337 1 30 endogenous,in-man EEEFRM O=C(NO)c1cnc([N-]c2nnc(-c3cccc(Cl)c3)o2)nc1 ZINC000072126865 216017611 /nfs/dbraw/zinc/01/76/11/216017611.db2.gz UINFPRVMOHNRFK-UHFFFAOYSA-N -1 0 332.707 2.043 1 30 EEEFRM Cc1cccc(NC=C2CC[C@H](C)n3c(=O)c(C(=O)[O-])cnc32)c1 ZINC000101471332 219127947 /nfs/dbraw/zinc/12/79/47/219127947.db2.gz ADFYQZZKXUPLRK-BFNDQCEFSA-N -1 0 325.368 2.492 1 30 EEEFRM C[C@]1(c2cccc(I)c2)OC(C(=O)[O-])=CC1=O ZINC000036377856 213091415 /nfs/dbraw/zinc/09/14/15/213091415.db2.gz QJKQNKXFEZQYQP-GFCCVEGCSA-N -1 0 344.104 2.074 1 30 EEEFRM Cc1ccc(-c2nnc([N-]c3ncc(C(=O)NO)cn3)s2)cc1 ZINC000072123504 216014862 /nfs/dbraw/zinc/01/48/62/216014862.db2.gz ZVDKZXQXTLMMGF-UHFFFAOYSA-N -1 0 328.357 2.166 1 30 EEEFRM COc1ccc(NN=C2CC[C@H](C)n3c(=O)c(C(=O)[O-])cnc32)cc1 ZINC000040639355 213362304 /nfs/dbraw/zinc/36/23/04/213362304.db2.gz MCLKGGAIIDSSHM-GODZOQJBSA-N -1 0 342.355 2.121 1 30 EEEFRM C=CCN1C(=O)[C@H](CC(=O)[O-])S/C1=N\c1cccc([N+](=O)[O-])c1 ZINC000013133021 211527456 /nfs/dbraw/zinc/52/74/56/211527456.db2.gz KVXIMPKBNBVMNR-ICFTUWFRSA-N -1 0 335.341 2.187 1 30 EEEFRM Cc1cccc(NC=C2CC[C@@H](C)n3c(=O)c(C(=O)[O-])cnc32)c1 ZINC000101174678 219118426 /nfs/dbraw/zinc/11/84/26/219118426.db2.gz ADFYQZZKXUPLRK-DKSCHZSNSA-N -1 0 325.368 2.492 1 30 EEEFRM O=C(CCCCCCN1C(=O)/C(=N\[O-])c2cccc(Cl)c21)NO ZINC000103292929 219285488 /nfs/dbraw/zinc/28/54/88/219285488.db2.gz KBQJCHJMAAJXLR-AQTBWJFISA-N -1 0 339.779 2.321 1 30 EEEFRM COc1ccc(NN=C2CC[C@@H](C)n3c(=O)c(C(=O)[O-])cnc32)cc1 ZINC000040639353 213362306 /nfs/dbraw/zinc/36/23/06/213362306.db2.gz MCLKGGAIIDSSHM-AGYNKUJHSA-N -1 0 342.355 2.121 1 30 EEEFRM COc1c2c(c(O)c3c1C(=O)C(OC)=C([O-])C3=O)[C@H](C)O[C@H](C)C2 ZINC000040407137 213300369 /nfs/dbraw/zinc/30/03/69/213300369.db2.gz UIBXAMHOHCDVSB-RQJHMYQMSA-N -1 0 334.324 2.218 1 30 biogenic,in-vitro EEEFRM C[C@@H]1CCC(=NNc2ccccc2)c2ncc(CC(=O)[O-])c(=O)n21 ZINC000040791237 213387413 /nfs/dbraw/zinc/38/74/13/213387413.db2.gz LBQDBYOUOYUTAL-OHARDZCESA-N -1 0 326.356 2.041 1 30 EEEFRM O=C([O-])[C@@H]1Cc2ccc(O)c3c2C(=Cc2ccc(O)c(O)c2O3)C1=O ZINC000014690036 560100864 /nfs/dbraw/zinc/10/08/64/560100864.db2.gz AMPDZVASNOBSQZ-SNVBAGLBSA-N -1 0 340.287 2.276 1 30 endogenous,in-man EEEFRM COc1ccc(N(C(=O)[C@H](C)CS)[C@@H](C)C(=O)[O-])cc1OC ZINC000028263313 202168203 /nfs/dbraw/zinc/16/82/03/202168203.db2.gz QMKCAFICSCUPEE-ZJUUUORDSA-N -1 0 327.402 2.076 1 30 EEEFRM CCCC(=O)CCC1=C([O-])c2c(O)c(OC)c(O)cc2C(=O)C1=O ZINC000040861868 201090575 /nfs/dbraw/zinc/09/05/75/201090575.db2.gz GGNMTYGXUUGJFT-UHFFFAOYSA-N -1 0 334.324 2.447 1 30 EEEFRM O=C([O-])C(O)=CC(=O)c1cccc(NC(=O)c2ccccc2O)c1 ZINC000101628596 204014763 /nfs/dbraw/zinc/01/47/63/204014763.db2.gz ZZIQWIGKZWJIBJ-DHDCSXOGSA-N -1 0 327.292 2.354 1 30 EEEFRM CC(C)c1ccn(C2(C(=O)[O-])CCN(c3cc(C#N)ccn3)CC2)n1 ZINC000072423808 203220413 /nfs/dbraw/zinc/22/04/13/203220413.db2.gz NZKNFLKUMFZOBL-UHFFFAOYSA-N -1 0 339.399 2.353 1 30 EEEFRM CSCC[C@@H](NC(=O)[C@H](CS)CCc1ccccc1)C(=O)[O-] ZINC000026496208 202144515 /nfs/dbraw/zinc/14/45/15/202144515.db2.gz XZJCTWVYKRGLQJ-UONOGXRCSA-N -1 0 341.498 2.488 1 30 EEEFRM COc1ccc(NC=C2CC[C@@H](C)n3c(=O)c(C(=O)[O-])cnc32)cc1 ZINC000102199455 204034510 /nfs/dbraw/zinc/03/45/10/204034510.db2.gz MYYOXKVMGJMRFT-YXZFXQPTSA-N -1 0 341.367 2.192 1 30 EEEFRM C=C1C[C@]23C[C@H]1CC=C2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)[O-] ZINC000100783029 571838766 /nfs/dbraw/zinc/83/87/66/571838766.db2.gz BSBICXIQCTXPMN-LYUQRIDMSA-N -1 0 330.380 2.056 1 30 endogenous,in-man EEEFRM O=C([O-])c1ccc(NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)cc1 ZINC000013144982 201886549 /nfs/dbraw/zinc/88/65/49/201886549.db2.gz MCSXOTNOLOIHTL-APSNUPSMSA-N -1 0 329.268 2.468 1 30 EEEFRM COc1ccc(NC(=O)N=S(=O)([O-])c2ccc(OC)cc2)cc1 ZINC000026476187 202143473 /nfs/dbraw/zinc/14/34/73/202143473.db2.gz YHXADIZXPHWGKQ-UHFFFAOYSA-N -1 0 336.369 2.419 1 30 EEEFRM CC(=O)C1=C(C)NC(SCCC(=O)[O-])=N[C@@H]1c1cccc(O)c1 ZINC000098084776 219081134 /nfs/dbraw/zinc/08/11/34/219081134.db2.gz LFVCHCWJLBIVBU-OAHLLOKOSA-N -1 0 334.397 2.463 1 30 EEEFRM O=C1/C(=N\[O-])c2ccccc2N1Cc1cc(F)cc2c1OCOC2 ZINC000043024859 213554031 /nfs/dbraw/zinc/55/40/31/213554031.db2.gz DLOJGGLBTWYPMI-CYVLTUHYSA-N -1 0 328.299 2.417 1 30 EEEFRM C[C@@H]1CC/C(=N/N(C)c2ccccc2)c2ncc(C(=O)[O-])c(=O)n21 ZINC000040641077 213362711 /nfs/dbraw/zinc/36/27/11/213362711.db2.gz DXCAOAFKYKPQRQ-PFMFLNCGSA-N -1 0 326.356 2.137 1 30 EEEFRM C=CCOC(=O)c1c(C)oc2cc(OC)c(OS(=O)(=O)[O-])cc21 ZINC000072105464 216009227 /nfs/dbraw/zinc/00/92/27/216009227.db2.gz SDBUJXBLKPHHSJ-UHFFFAOYSA-N -1 0 342.325 2.274 1 30 EEEFRM Cc1nc2n(c(=O)c1C(=O)[O-])[C@@H](C)CCC2N=Nc1ccccc1 ZINC000101165691 219118100 /nfs/dbraw/zinc/11/81/00/219118100.db2.gz PTMLSROVUJDKCJ-GKZQNMRQSA-N -1 0 326.356 2.421 1 30 EEEFRM COc1c2c(c(O)c3c1C(=O)C(OC)=C([O-])C3=O)[C@@H](C)O[C@@H](C)C2 ZINC000040407146 213299991 /nfs/dbraw/zinc/29/99/91/213299991.db2.gz UIBXAMHOHCDVSB-NKWVEPMBSA-N -1 0 334.324 2.218 1 30 EEEFRM C=C1C(=O)[C@]23C[C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)CC[C@@](C)(C(=O)[O-])[C@H]1C[C@@H]3O ZINC000072120338 216013508 /nfs/dbraw/zinc/01/35/08/216013508.db2.gz LRECIABFFPIQSO-YCUASDIUSA-N -1 0 348.439 2.161 3 30 EEEFRM COc1cccc(N=Nc2c(=O)[nH][n-]c2-c2cnccc2OC)c1 ZINC000049050500 213981787 /nfs/dbraw/zinc/98/17/87/213981787.db2.gz MFGWNLPRMHPFJF-UHFFFAOYSA-N -1 0 325.328 2.241 1 30 EEEFRM O=C1C=Cc2ccccc2C1=NNc1ccc(S(=O)(=O)[O-])cc1 ZINC000100589762 304620375 /nfs/dbraw/zinc/62/03/75/304620375.db2.gz VCNKRNUCSFJFQP-FBMGVBCBSA-N -1 0 328.349 2.345 1 30 EEEFRM Cc1nc2n(c(=O)c1C(=O)[O-])[C@@H](C)CCC2N=Nc1ccccc1 ZINC000040631430 213361126 /nfs/dbraw/zinc/36/11/26/213361126.db2.gz PTMLSROVUJDKCJ-JGASNLTESA-N -1 0 326.356 2.421 1 30 EEEFRM C=C(O)c1cc(C)c(O)c(CC2C(=C)C(=O)C(=O)C(C)=C2[O-])c1O ZINC000169311932 527207345 /nfs/dbraw/zinc/20/73/45/527207345.db2.gz AUXPTCQGDZVDQE-UHFFFAOYSA-N -1 0 330.336 2.452 1 30 EEEFRM C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)C(=O)CC[C@@](C)(C(=O)[O-])[C@H]1C[C@@H]3O ZINC000072104716 216009496 /nfs/dbraw/zinc/00/94/96/216009496.db2.gz CLGOGJHVMHIUDO-VRHUIZLCSA-N -1 0 346.423 2.369 3 30 EEEFRM O=C([O-])C(=O)CC(=O)C=Cc1cccn1Cc1c(F)cccc1F ZINC000103295939 219286038 /nfs/dbraw/zinc/28/60/38/219286038.db2.gz FNQPIRNAHZGGGE-VOTSOKGWSA-N -1 0 333.290 2.441 1 30 EEEFRM Cc1ccccc1NN=C1CC[C@H](C)n2c(=O)c(C(=O)[O-])cnc21 ZINC000039305377 213233692 /nfs/dbraw/zinc/23/36/92/213233692.db2.gz XPILBRCHOIPYSA-BTNWAMHGSA-N -1 0 326.356 2.421 1 30 EEEFRM C[C@H](CS)C(=O)N1C[C@H](Oc2ccc(Cl)cc2)C[C@H]1C(=O)[O-] ZINC000027999340 212593910 /nfs/dbraw/zinc/59/39/10/212593910.db2.gz XGGGHQKFFFAETI-WQAKAFBOSA-N -1 0 343.832 2.339 1 30 EEEFRM Cc1cc(-c2n[n-]c(=S)n2N=Cc2cccc([N+](=O)[O-])c2)n[nH]1 ZINC000013142219 211530104 /nfs/dbraw/zinc/53/01/04/211530104.db2.gz ACOMVPZJUCMYRR-AUWJEWJLSA-N -1 0 329.345 2.430 1 30 EEEFRM CCOC(=O)c1c(C)[n-]c(=O)c(C#N)c1-c1ccc([N+](=O)[O-])cc1 ZINC000103278247 219281148 /nfs/dbraw/zinc/28/11/48/219281148.db2.gz YFCKEKBCMNTKDR-UHFFFAOYSA-N -1 0 327.296 2.307 1 30 EEEFRM