smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@](O)(CN(C1CC1)S(=O)(=O)c1ccc([O-])cc1)c1cc[nH]n1 ZINC000072124572 203164741 /nfs/dbraw/zinc/16/47/41/203164741.db2.gz RIXVEKJKCQNAHN-HNNXBMFYSA-N -1 3 337.401 1.176 1 0 EDAFHM C[C@@H](O)[C@H](N)C(=O)Nc1cc(NC(=O)/C=C/c2ccco2)ccc1[O-] ZINC000103178798 204064508 /nfs/dbraw/zinc/06/45/08/204064508.db2.gz PDGSLNLBOSJYDZ-SBHJHRSKSA-N -1 3 345.355 1.284 1 0 EDAFHM N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-] ZINC000069488198 574416279 /nfs/dbraw/zinc/41/62/79/574416279.db2.gz ABGMEWNLMQJICW-ZDUSSCGKSA-N -1 3 341.371 1.405 1 0 endogenous,in-vitro EDAFHM N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1cnc[nH]1)C(=O)[O-] ZINC000069488198 574416280 /nfs/dbraw/zinc/41/62/80/574416280.db2.gz ABGMEWNLMQJICW-ZDUSSCGKSA-N -1 3 341.371 1.405 1 0 endogenous,in-vitro EDAFHM Cn1c([O-])c([C@H]2NCCc3c4ccccc4[nH]c32)c(=O)n(C)c1=O ZINC000103020153 204058513 /nfs/dbraw/zinc/05/85/13/204058513.db2.gz FOUOSAVQDWJOGI-CQSZACIVSA-N -1 3 326.356 1.021 1 0 EDAFHM O=C([O-])[C@@H]1C[C@H]2C[C@@H](Nc3ccccc3-c3nnn[n-]3)CC[C@H]2C[NH2+]1 ZINC000013645811 201905010 /nfs/dbraw/zinc/90/50/10/201905010.db2.gz SPIBJDVGRFDGQS-OXIQGZBJSA-N -1 3 342.403 1.510 1 0 EDAFHM O=C([O-])[C@@H]1C[C@H]2C[C@@H](Nc3ccccc3-c3nn[n-]n3)CC[C@H]2C[NH2+]1 ZINC000013645811 201905013 /nfs/dbraw/zinc/90/50/13/201905013.db2.gz SPIBJDVGRFDGQS-OXIQGZBJSA-N -1 3 342.403 1.510 1 0 EDAFHM Cn1nc2c(n1)C(N1CCN(C)CC1)=Nc1cc(Cl)ccc1[N-]2 ZINC000026398887 202142819 /nfs/dbraw/zinc/14/28/19/202142819.db2.gz SOXXFXPFUQXRQU-UHFFFAOYSA-N -1 3 331.811 1.851 1 0 EDAFHM CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1 ZINC000027424144 202155070 /nfs/dbraw/zinc/15/50/70/202155070.db2.gz XDLPWPNVUPKKSN-UHFFFAOYSA-N -1 3 331.347 1.582 1 0 EDAFHM CC1(C)Oc2ccc(-c3nnn[n-]3)cc2[C@@H](N2CCCC2=O)[C@@H]1O ZINC000027555600 202155751 /nfs/dbraw/zinc/15/57/51/202155751.db2.gz IZUYPKQHUKWZNZ-KGLIPLIRSA-N -1 3 329.360 1.062 1 0 EDAFHM CC1(C)Oc2ccc(-c3nn[n-]n3)cc2[C@@H](N2CCCC2=O)[C@@H]1O ZINC000027555600 202155753 /nfs/dbraw/zinc/15/57/53/202155753.db2.gz IZUYPKQHUKWZNZ-KGLIPLIRSA-N -1 3 329.360 1.062 1 0 EDAFHM O=C1[N-]C(=O)[C@@]2(CCS(=O)(=O)c3c(Cl)cc(Cl)cc32)N1 ZINC000026492904 202143740 /nfs/dbraw/zinc/14/37/40/202143740.db2.gz YOUGXZNDRWKCPI-NSHDSACASA-N -1 3 335.168 1.206 1 0 EDAFHM CCCCNS(=O)(=O)c1ccc(Cl)cc1[C@@H]1NC(=O)[N-]C1=O ZINC000028225631 202166883 /nfs/dbraw/zinc/16/68/83/202166883.db2.gz XFCNITYVNMIFDK-NSHDSACASA-N -1 3 345.808 1.299 1 0 EDAFHM CCn1c2cc3c(cc2c2n[n-]c(C)c2c1=O)CCN(C(=O)CN)C3 ZINC000028957004 202179378 /nfs/dbraw/zinc/17/93/78/202179378.db2.gz QYEFWTUIEBZYFP-UHFFFAOYSA-N -1 3 339.399 1.050 1 0 EDAFHM CN([N-]S(=O)(=O)Cc1ccccc1)S(=O)(=O)c1ccccc1 ZINC000026262019 202140392 /nfs/dbraw/zinc/14/03/92/202140392.db2.gz MTPSZUYSMZMOSN-UHFFFAOYSA-N -1 3 340.426 1.342 1 0 EDAFHM O=C([O-])[C@@H]1C[C@H]2C[C@@H](c3ccccc3-c3nnn[n-]3)CC[C@H]2C[NH2+]1 ZINC000036011791 202311404 /nfs/dbraw/zinc/31/14/04/202311404.db2.gz PHLGBICBLKKAEE-OHTBPHCPSA-N -1 3 327.388 1.813 1 0 EDAFHM O=C([O-])[C@@H]1C[C@H]2C[C@@H](c3ccccc3-c3nn[n-]n3)CC[C@H]2C[NH2+]1 ZINC000036011791 202311407 /nfs/dbraw/zinc/31/14/07/202311407.db2.gz PHLGBICBLKKAEE-OHTBPHCPSA-N -1 3 327.388 1.813 1 0 EDAFHM CCn1nc2c(n1)C(N1CCN(C)CC1)=Nc1cc(F)ccc1[N-]2 ZINC000026403114 202142295 /nfs/dbraw/zinc/14/22/95/202142295.db2.gz SSGPJTRCBJLTBR-UHFFFAOYSA-N -1 3 329.383 1.820 1 0 EDAFHM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[C@H](N(C)C)C3)nc21 ZINC000029321673 202183824 /nfs/dbraw/zinc/18/38/24/202183824.db2.gz MFDCYMXJIILZNG-JTQLQIEISA-N -1 3 348.378 1.394 1 0 EDAFHM C[C@@H]1CN(c2cc3c(cc2N)c(=O)c(C(=O)[O-])cn3C2CC2)CCN1 ZINC000029412807 202186440 /nfs/dbraw/zinc/18/64/40/202186440.db2.gz KRNBQPLZRDWJOU-SNVBAGLBSA-N -1 3 342.399 1.415 1 0 EDAFHM CC1(C)[C@@H](CO)CC[C@@]1(C)Cn1cc(Br)c(=O)[n-]c1=O ZINC000032072044 212784351 /nfs/dbraw/zinc/78/43/51/212784351.db2.gz DZSXIHUCZVKCMJ-OTYXRUKQSA-N -1 3 345.237 1.734 1 0 EDAFHM O=C(NCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1ccccc1[O-] ZINC000003905336 210090097 /nfs/dbraw/zinc/09/00/97/210090097.db2.gz AKBSQCFRRYJKJD-DJBIQUGXSA-N -1 3 327.340 1.278 1 0 EDAFHM CCn1cc(C(=O)[O-])c(=O)c2c(C)c(F)c(N3CCNCC3)cc21 ZINC000000010683 523347743 /nfs/dbraw/zinc/34/77/43/523347743.db2.gz PUYDDJZAKVGXFI-UHFFFAOYSA-N -1 3 333.363 1.577 1 0 EDAFHM CCCC[C@@H](CN([O-])C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C ZINC000003871657 210082271 /nfs/dbraw/zinc/08/22/71/210082271.db2.gz AVDLWYHBABSSHC-QWHCGFSZSA-N -1 3 329.441 1.260 1 0 EDAFHM CCOC(=O)c1noc2c1CN(C(=O)c1ccc(O)cc1[O-])CC2 ZINC000169310167 528389972 /nfs/dbraw/zinc/38/99/72/528389972.db2.gz VUNQGQRQQCBLLJ-UHFFFAOYSA-N -1 3 332.312 1.461 1 0 EDAFHM Cc1c(N2CC(N)C2)c(F)cn2c(=O)c(C(=O)[O-])cc(C3CC3)c12 ZINC000003637745 210070037 /nfs/dbraw/zinc/07/00/37/210070037.db2.gz FSIGLVFIBQYNEC-UHFFFAOYSA-N -1 3 331.347 1.470 1 0 EDAFHM O=C1S/C(=C\c2ccc(O)cc2)C(=O)N1CC([O-])(O)C(F)(F)F ZINC000049807647 214034453 /nfs/dbraw/zinc/03/44/53/214034453.db2.gz LHKZAPWAKHYABL-UITAMQMPSA-N -1 3 349.286 1.672 1 0 EDAFHM CN1CCN(C(=O)Cn2ncc3c4ccccc4nc-3c2[O-])CC1 ZINC000101969445 219176476 /nfs/dbraw/zinc/17/64/76/219176476.db2.gz CSEOJBOVDSFTDA-UHFFFAOYSA-N -1 3 325.372 1.016 1 0 EDAFHM O=C([O-])c1cc2c(nc1-c1cncnc1)CCN([C@H]1CCOC1)CC2 ZINC000096067510 304228817 /nfs/dbraw/zinc/22/88/17/304228817.db2.gz KDUIDZUKCKNTEM-AWEZNQCLSA-N -1 3 340.383 1.426 1 0 EDAFHM O=C([O-])[C@@H]1C[C@H]2C[C@@H](Cc3ccc(-c4nnn[n-]4)cc3)CC[C@H]2C[NH2+]1 ZINC000040801007 213388775 /nfs/dbraw/zinc/38/87/75/213388775.db2.gz KPARJYKDRVLDID-BVUBDWEXSA-N -1 3 341.415 1.888 1 0 EDAFHM O=C([O-])[C@@H]1C[C@H]2C[C@@H](Cc3ccc(-c4nn[n-]n4)cc3)CC[C@H]2C[NH2+]1 ZINC000040801007 213388780 /nfs/dbraw/zinc/38/87/80/213388780.db2.gz KPARJYKDRVLDID-BVUBDWEXSA-N -1 3 341.415 1.888 1 0 EDAFHM CCCC[C@H](CCN([O-])C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C ZINC000013536955 211573542 /nfs/dbraw/zinc/57/35/42/211573542.db2.gz QBQPXRKMZSXKAH-ZIAGYGMSSA-N -1 3 343.468 1.650 1 0 EDAFHM N[C@H](Cc1c[nH]cn1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100386881 574417739 /nfs/dbraw/zinc/41/77/39/574417739.db2.gz SDCYPQLGJQGWEY-CYBMUJFWSA-N -1 3 341.371 1.405 1 0 endogenous,in-vitro EDAFHM N[C@H](Cc1cnc[nH]1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100386881 574417740 /nfs/dbraw/zinc/41/77/40/574417740.db2.gz SDCYPQLGJQGWEY-CYBMUJFWSA-N -1 3 341.371 1.405 1 0 endogenous,in-vitro EDAFHM O=C(NCN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1ccccc1[O-] ZINC000003905335 210090264 /nfs/dbraw/zinc/09/02/64/210090264.db2.gz AKBSQCFRRYJKJD-IOQCUFBNSA-N -1 3 327.340 1.278 1 0 EDAFHM COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1-c1nnn[n-]1 ZINC000040421419 213301232 /nfs/dbraw/zinc/30/12/32/213301232.db2.gz XRCWMLVPRKTAQG-UHFFFAOYSA-N -1 3 342.363 1.745 1 0 EDAFHM COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1-c1nn[n-]n1 ZINC000040421419 213301234 /nfs/dbraw/zinc/30/12/34/213301234.db2.gz XRCWMLVPRKTAQG-UHFFFAOYSA-N -1 3 342.363 1.745 1 0 EDAFHM O=C([O-])[C@@H]1C[C@H]2C[C@@H](c3ccc(-c4nnn[n-]4)cc3)CC[C@@H]2C[NH2+]1 ZINC000169301071 226238470 /nfs/dbraw/zinc/23/84/70/226238470.db2.gz SXLQOFYKBAOYAZ-YJNKXOJESA-N -1 3 327.388 1.813 1 0 EDAFHM O=C([O-])[C@@H]1C[C@H]2C[C@@H](c3ccc(-c4nn[n-]n4)cc3)CC[C@@H]2C[NH2+]1 ZINC000169301071 226238471 /nfs/dbraw/zinc/23/84/71/226238471.db2.gz SXLQOFYKBAOYAZ-YJNKXOJESA-N -1 3 327.388 1.813 1 0 EDAFHM C[C@@](O)(CN(C1CC1)S(=O)(=O)c1ccc([O-])cc1)c1cc[nH]n1 ZINC000072124571 216016243 /nfs/dbraw/zinc/01/62/43/216016243.db2.gz RIXVEKJKCQNAHN-OAHLLOKOSA-N -1 3 337.401 1.176 1 0 EDAFHM C[C@@H]1CC(=O)[C@@]2(O)C3=C(C=C[C@@]2(O)C1)C(=O)c1c([O-])cccc1C3=O ZINC000014616090 560223166 /nfs/dbraw/zinc/22/31/66/560223166.db2.gz HRKDTQUJICJRIH-ZQELIYSOSA-N -1 3 340.331 1.099 1 0 in-vitro EDAFHM CCN(CC)Nc1c(=O)c(=O)c1Nc1cccc(C(=O)N(C)C)c1[O-] ZINC000101295203 219121176 /nfs/dbraw/zinc/12/11/76/219121176.db2.gz OXXWFUQKMJSKBO-UHFFFAOYSA-N -1 3 346.387 1.102 1 0 EDAFHM CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000038462749 213208650 /nfs/dbraw/zinc/20/86/50/213208650.db2.gz VUZMPNMNJBGOKE-IHRRRGAJSA-N -1 3 343.468 1.116 1 0 EDAFHM COc1cc([O-])c2c(c1)O[C@H](c1ccc(OC)c(O)c1)[C@H](O)C2=O ZINC000100825631 560052503 /nfs/dbraw/zinc/05/25/03/560052503.db2.gz SVPNMFZMHPLGRR-IAGOWNOFSA-N -1 3 332.308 1.792 1 0 endogenous,in-man EDAFHM CCC(CC)Nc1cc(C(=O)[O-])ccc1N1C(=O)CC[C@@]1(CN)CO ZINC000003639975 571683290 /nfs/dbraw/zinc/68/32/90/571683290.db2.gz ZEZFFRWWHKSMEB-GOSISDBHSA-N -1 3 349.431 1.802 1 0 endogenous,in-man EDAFHM CSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1cccc(C)c1 ZINC000004057164 210108661 /nfs/dbraw/zinc/10/86/61/210108661.db2.gz JESKUOSSCXEONE-UHFFFAOYSA-N -1 3 329.385 1.265 3 0 EDAFHM O=C(NCc1ccc(F)cc1)C1N=C([C@@H]2CCCCN2)[N-]C(=O)C1=O ZINC000028643294 202174369 /nfs/dbraw/zinc/17/43/69/202174369.db2.gz LQEBEYDXCBIMKY-LBPRGKRZSA-N -1 3 346.362 1.359 1 0 EDAFHM N[C@H](Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100388706 574418386 /nfs/dbraw/zinc/41/83/86/574418386.db2.gz FJMAFXVDZZIRBB-OAHLLOKOSA-N -1 3 328.368 1.906 1 0 endogenous,in-vitro EDAFHM O=C([O-])c1cn(C2CCC2)c2cc(N3CCNCC3)ccc2c1=O ZINC000103280588 204071385 /nfs/dbraw/zinc/07/13/85/204071385.db2.gz FHICEXJSOWAOJI-UHFFFAOYSA-N -1 3 327.384 1.834 1 0 EDAFHM CCOC(=O)[C@]1(NC(=O)OC(C)(C)C)CCc2[n-]oc(=O)c2C1 ZINC000103012722 219248630 /nfs/dbraw/zinc/24/86/30/219248630.db2.gz DKOPAEJFNARVGC-HNNXBMFYSA-N -1 3 326.349 1.283 1 0 EDAFHM CCNC(=O)c1noc2c1CN(C(=O)c1ccc(O)cc1[O-])CC2 ZINC000169310170 528276403 /nfs/dbraw/zinc/27/64/03/528276403.db2.gz VEIKVWIEWOOYEV-UHFFFAOYSA-N -1 3 331.328 1.034 1 0 EDAFHM O=C(NCN1C(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1ccccc1[O-] ZINC000003628158 210069366 /nfs/dbraw/zinc/06/93/66/210069366.db2.gz AKBSQCFRRYJKJD-DHPDLVEQSA-N -1 3 327.340 1.278 1 0 EDAFHM CCCn1[n-]cc/c1=N\C(=O)CN1CCc2cnc(CC)nc2C1 ZINC000100976432 219112872 /nfs/dbraw/zinc/11/28/72/219112872.db2.gz WYPGZFALNHXMTL-LTGZKZEYSA-N -1 3 328.420 1.064 1 0 EDAFHM N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-] ZINC000069488195 574416303 /nfs/dbraw/zinc/41/63/03/574416303.db2.gz ABGMEWNLMQJICW-CYBMUJFWSA-N -1 3 341.371 1.405 1 0 endogenous,in-vitro EDAFHM N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1cnc[nH]1)C(=O)[O-] ZINC000069488195 574416304 /nfs/dbraw/zinc/41/63/04/574416304.db2.gz ABGMEWNLMQJICW-CYBMUJFWSA-N -1 3 341.371 1.405 1 0 endogenous,in-vitro EDAFHM C[C@@]12CC[C@H](CSc3nnn[n-]3)C[C@]1(C)C[C@@H](C(=O)[O-])[NH2+]C2 ZINC000029224206 581092593 /nfs/dbraw/zinc/09/25/93/581092593.db2.gz XTTJVGFNQFHWPI-TXFQPVFDSA-N -1 3 325.438 1.551 1 0 EDAFHM O=C(Nc1ccon1)c1nc[n-]c1C(=O)N1CCc2ccccc2C1 ZINC000036387779 213093843 /nfs/dbraw/zinc/09/38/43/213093843.db2.gz ZQPFNPUSJXJFPP-UHFFFAOYSA-N -1 3 337.339 1.849 3 0 EDAFHM CC1=CCN2NC(S(=O)(=O)[N-]c3c(F)cccc3F)=NC2=N1 ZINC000113010126 441578274 /nfs/dbraw/zinc/57/82/74/441578274.db2.gz NHMTUAZFVQMRRK-UHFFFAOYSA-N -1 3 327.316 1.156 2 0 EDAFHM Cc1nn(C)cc1CN1CCc2nc(-c3cccnc3)[n-]c(=O)c2C1 ZINC000072339853 216157443 /nfs/dbraw/zinc/15/74/43/216157443.db2.gz RUCPARLTIXGYOV-UHFFFAOYSA-N -1 3 336.399 1.844 1 0 EDAFHM C[C@@]12CC[C@H](CSc3nnn[n-]3)C[C@]1(C)C[C@H](C(=O)[O-])[NH2+]C2 ZINC000029224211 581092596 /nfs/dbraw/zinc/09/25/96/581092596.db2.gz XTTJVGFNQFHWPI-GIFSMMMISA-N -1 3 325.438 1.551 1 0 EDAFHM N[C@@H](CC(=O)[O-])C(=O)Nc1ccc(Cl)cc1C(=O)c1ccc[nH]1 ZINC000072139844 216026445 /nfs/dbraw/zinc/02/64/45/216026445.db2.gz CLLOQUCRDXPDAL-JTQLQIEISA-N -1 3 335.747 1.640 1 0 EDAFHM N[C@@H](Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000069487728 574416194 /nfs/dbraw/zinc/41/61/94/574416194.db2.gz XTAAZLUPRFLSQQ-HNNXBMFYSA-N -1 3 328.368 1.906 1 0 endogenous,in-vitro EDAFHM COc1ccc(CNC(=O)Nc2cc(-c3nnn[n-]3)ccn2)cc1 ZINC000072182372 216067701 /nfs/dbraw/zinc/06/77/01/216067701.db2.gz CAVZCFMVRXXVLR-UHFFFAOYSA-N -1 3 325.332 1.592 1 0 EDAFHM COc1ccc(CNC(=O)Nc2cc(-c3nn[n-]n3)ccn2)cc1 ZINC000072182372 216067702 /nfs/dbraw/zinc/06/77/02/216067702.db2.gz CAVZCFMVRXXVLR-UHFFFAOYSA-N -1 3 325.332 1.592 1 0 EDAFHM CCCn1[n-]cc/c1=N\C(=O)CN1CCc2c(nc(C3CC3)n2C)C1 ZINC000100974616 219112757 /nfs/dbraw/zinc/11/27/57/219112757.db2.gz UEJCDRPWUPVMRM-LTGZKZEYSA-N -1 3 342.447 1.323 1 0 EDAFHM CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)C(=O)[O-] ZINC000039830067 213242559 /nfs/dbraw/zinc/24/25/59/213242559.db2.gz WLHIIWDIDLQTKP-IHRRRGAJSA-N -1 3 343.468 1.116 1 0 EDAFHM CC(C)(C)n1cc(C(=O)[O-])c(=O)c2ccc(N3CCNCC3)cc21 ZINC000103284743 219283396 /nfs/dbraw/zinc/28/33/96/219283396.db2.gz YWGNBDNOUULNOT-UHFFFAOYSA-N -1 3 329.400 1.864 1 0 EDAFHM CCN1CCN(C(=O)Cn2ncc3c4ccccc4nc-3c2[O-])CC1 ZINC000101787030 219164695 /nfs/dbraw/zinc/16/46/95/219164695.db2.gz JNCWKAJZBINMSK-UHFFFAOYSA-N -1 3 339.399 1.406 1 0 EDAFHM COc1cc(C[C@@]2(C)C(=O)[N-]C(=S)N=C2N)cc(OC)c1OC ZINC000103169229 219264991 /nfs/dbraw/zinc/26/49/91/219264991.db2.gz XDRBXIFWCCJBST-OAHLLOKOSA-N -1 3 337.401 1.243 1 0 EDAFHM CSCCNC(=O)C(=O)Cc1ccc([O-])c(Br)c1 ZINC000039635986 213240609 /nfs/dbraw/zinc/24/06/09/213240609.db2.gz CBSXKTFIGPNYND-UHFFFAOYSA-N -1 3 332.219 1.746 1 0 EDAFHM N[C@@H](CC(=O)N1CCS[C@@H]1C(=O)[O-])Cc1cc(F)c(F)cc1F ZINC000066066550 215005549 /nfs/dbraw/zinc/00/55/49/215005549.db2.gz YMHAVNUJTQOHLO-AMIZOPFISA-N -1 3 348.346 1.350 1 0 EDAFHM O=C([O-])[C@@H]1C[C@H]2C[C@@H](c3ccsc3-c3nnn[n-]3)CC[C@H]2C[NH2+]1 ZINC000040466888 213309819 /nfs/dbraw/zinc/30/98/19/213309819.db2.gz NCHVJXYFGGZFBV-GUDRVLHUSA-N -1 3 333.417 1.875 1 0 EDAFHM CNC1(C)CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1 ZINC000027423843 202154643 /nfs/dbraw/zinc/15/46/43/202154643.db2.gz BMNZASBHHILOAN-UHFFFAOYSA-N -1 3 346.362 1.367 1 0 EDAFHM Cn1c([O-])c([C@@H]2NCCc3c4ccccc4[nH]c32)c(=O)n(C)c1=O ZINC000103020155 204059137 /nfs/dbraw/zinc/05/91/37/204059137.db2.gz FOUOSAVQDWJOGI-AWEZNQCLSA-N -1 3 326.356 1.021 1 0 EDAFHM N[C@@H](Cc1c[nH]cn1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100386887 574417732 /nfs/dbraw/zinc/41/77/32/574417732.db2.gz SDCYPQLGJQGWEY-ZDUSSCGKSA-N -1 3 341.371 1.405 1 0 endogenous,in-vitro EDAFHM N[C@@H](Cc1cnc[nH]1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100386887 574417733 /nfs/dbraw/zinc/41/77/33/574417733.db2.gz SDCYPQLGJQGWEY-ZDUSSCGKSA-N -1 3 341.371 1.405 1 0 endogenous,in-vitro EDAFHM COc1cc([O-])c2c(c1)O[C@@H]1COc3c(O)cccc3[C@@]1(O)C2=O ZINC000013404492 201056421 /nfs/dbraw/zinc/05/64/21/201056421.db2.gz ZXZFBFOIMQWFPM-DYVFJYSZSA-N -1 3 330.292 1.330 1 0 EDAFHM CCCn1cc(C(=O)[O-])c(=O)c2ccc(N3CCN[C@H](C)C3)cc21 ZINC000103286537 204072143 /nfs/dbraw/zinc/07/21/43/204072143.db2.gz JEWXFLDULQMATJ-GFCCVEGCSA-N -1 3 329.400 1.908 1 0 EDAFHM N=C(N)Nc1cccc(C(=O)Nc2ccc(OCC(=O)[O-])cc2)c1 ZINC000029308611 202183991 /nfs/dbraw/zinc/18/39/91/202183991.db2.gz HZTVMDLDHPSZTA-UHFFFAOYSA-N -1 3 328.328 1.708 1 0 EDAFHM CNC1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1 ZINC000027421947 202154734 /nfs/dbraw/zinc/15/47/34/202154734.db2.gz QSNYNWOQOIJCFV-UHFFFAOYSA-N -1 3 349.337 1.721 1 0 EDAFHM CC(=O)[C@H]1[C@H](c2ccc(F)c(F)c2)NC(=O)[N-][C@@]1(O)C(F)(F)F ZINC000012377557 207128445 /nfs/dbraw/zinc/12/84/45/207128445.db2.gz AOKAHANRACBORW-NHCYSSNCSA-N -1 3 338.232 1.775 1 0 EDAFHM C[C@@H](NC(=O)[C@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)[O-] ZINC000027647293 202158786 /nfs/dbraw/zinc/15/87/86/202158786.db2.gz FRARORKJJWBZPY-CXAGYDPISA-N -1 3 342.395 1.725 1 0 EDAFHM CC(C)c1cc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2[O-])nc(N)n1 ZINC000072109034 203162301 /nfs/dbraw/zinc/16/23/01/203162301.db2.gz VIUGBRHEHAGOFV-HOTGVXAUSA-N -1 3 330.388 1.097 1 0 in-vitro EDAFHM CCCn1cc(C(=O)[O-])c(=O)c2ccc(N3CCN[C@@H](C)C3)cc21 ZINC000103286539 204072042 /nfs/dbraw/zinc/07/20/42/204072042.db2.gz JEWXFLDULQMATJ-LBPRGKRZSA-N -1 3 329.400 1.908 1 0 EDAFHM O=C1[N-]C(=O)[C@H]2[C@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1 ZINC000102958741 219243175 /nfs/dbraw/zinc/24/31/75/219243175.db2.gz ASZIFAJFLZLKOH-HZPDHXFCSA-N -1 3 335.363 1.518 1 0 EDAFHM N[C@@H](CC(=O)N1CCS[C@H]1C(=O)[O-])Cc1cc(F)c(F)cc1F ZINC000066066551 215005528 /nfs/dbraw/zinc/00/55/28/215005528.db2.gz YMHAVNUJTQOHLO-OQPBUACISA-N -1 3 348.346 1.350 1 0 EDAFHM COC(=O)c1cc(-c2ccc(C)cc2)c2c(=O)[n-]c(=O)n(C)c2n1 ZINC000006809489 277418468 /nfs/dbraw/zinc/41/84/68/277418468.db2.gz MVZBRDRMPHXAHF-UHFFFAOYSA-N -1 3 325.324 1.384 1 0 EDAFHM CC(=O)[C@H]1[C@@H](c2ccc(F)c(F)c2)NC(=O)[N-][C@@]1(O)C(F)(F)F ZINC000012377555 211360120 /nfs/dbraw/zinc/36/01/20/211360120.db2.gz AOKAHANRACBORW-UMNHJUIQSA-N -1 3 338.232 1.775 1 0 EDAFHM O=C([O-])[C@@H]1C[C@H]2C[C@@H](c3ccccc3Cc3nn[n-]n3)CC[C@H]2C[NH2+]1 ZINC000040466939 213310168 /nfs/dbraw/zinc/31/01/68/213310168.db2.gz LASCQWNVDYCXJE-AYDFFVQHSA-N -1 3 341.415 1.737 1 0 EDAFHM O=C([O-])[C@@H]1C[C@H]2C[C@@H](c3ccccc3Cc3nnn[n-]3)CC[C@H]2C[NH2+]1 ZINC000040466939 213310171 /nfs/dbraw/zinc/31/01/71/213310171.db2.gz LASCQWNVDYCXJE-AYDFFVQHSA-N -1 3 341.415 1.737 1 0 EDAFHM N[C@@H](Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100388709 574418378 /nfs/dbraw/zinc/41/83/78/574418378.db2.gz FJMAFXVDZZIRBB-HNNXBMFYSA-N -1 3 328.368 1.906 1 0 endogenous,in-vitro EDAFHM