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-])c1ccccc1C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc(-n2cc[nH+]c2)cc1 ZINC000004147919 291728686 /nfs/dbraw/zinc/72/86/86/291728686.db2.gz AWVUMMTUYIVCGJ-UWHLTILDSA-N 0 2 503.475 1.487 40 0 biogenic,in-vitro KDABLN O=C([O-])CC1(CC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2ccc(-n3cc[nH+]c3)cc2)CCCC1 ZINC000004147920 291728151 /nfs/dbraw/zinc/72/81/51/291728151.db2.gz UJNZFSHQVRENBP-BZRIBIQUSA-N 0 2 523.550 1.900 40 0 biogenic,in-vitro KDABLN CSCC[C@H]([NH2+]CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C[NH2+][C@@H](CCSC)C(=O)[O-])cc2)cc1)C(=O)[O-] ZINC000004792101 552485028 /nfs/dbraw/zinc/48/50/28/552485028.db2.gz GMAYADLDIZTBDK-VXKWHMMOSA-N 0 2 626.779 1.988 40 0 KDABLN CSCC[C@@H]([NH2+]CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C[NH2+][C@H](CCSC)C(=O)[O-])cc2)cc1)C(=O)[O-] ZINC000004792104 552484988 /nfs/dbraw/zinc/48/49/88/552484988.db2.gz GMAYADLDIZTBDK-FGZHOGPDSA-N 0 2 626.779 1.988 40 0 KDABLN Cn1nnc(-c2ccccc2NS(=O)(=O)c2ccccc2-c2nnn(CC(=O)NC3CCCC3)n2)n1 ZINC000012485085 553377273 /nfs/dbraw/zinc/37/72/73/553377273.db2.gz OSEZKETWUBRIFL-UHFFFAOYSA-N 0 2 508.568 1.390 40 0 KDABLN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4cccnc4)n3N)cc2)nc(C)n1 ZINC000016755909 553581091 /nfs/dbraw/zinc/58/10/91/553581091.db2.gz YRSNRZXWQMHRBH-UHFFFAOYSA-N 0 2 511.593 1.992 40 0 KDABLN CC(=O)O[C@H]1[C@@H](O)[C@H](Oc2c(=O)c3c(O)cc(O)cc3oc2-c2ccc(O)cc2)O[C@@H](C)[C@@H]1OC(C)=O ZINC000028875874 553843939 /nfs/dbraw/zinc/84/39/39/553843939.db2.gz SXOZSDJHGMAEGZ-IGKKHSBFSA-N 0 2 516.455 1.925 40 0 biogenic,in-vitro KDABLN CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/c3ccc(O)cc3)c2o1 ZINC000056874795 554351087 /nfs/dbraw/zinc/35/10/87/554351087.db2.gz QACRJXSXSVUOFZ-HINKZNOMSA-N 0 2 540.521 1.423 40 0 biogenic,in-vitro KDABLN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1C(=O)N1CCOCC1 ZINC000059922896 554472670 /nfs/dbraw/zinc/47/26/70/554472670.db2.gz KRUVGMCJDCFKFO-UHFFFAOYSA-N 0 2 547.615 1.868 40 0 KDABLN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1C(=O)N1CCOCC1 ZINC000060028273 554491778 /nfs/dbraw/zinc/49/17/78/554491778.db2.gz SPZLARNIWGSKRU-UHFFFAOYSA-N 0 2 533.588 1.559 40 0 KDABLN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1C(=O)N1CCOCC1 ZINC000060028551 554493407 /nfs/dbraw/zinc/49/34/07/554493407.db2.gz VOSAIQCYESPTGG-UHFFFAOYSA-N 0 2 532.600 2.164 40 0 KDABLN COC(=O)c1cc2c(cc1C(=O)OC)OCCOCCOCC[NH+](Cc1cn(CCCC(=O)[O-])nn1)CCOCCOCCO2 ZINC000068603562 553592551 /nfs/dbraw/zinc/59/25/51/553592551.db2.gz PBTFYAVUUMWGIC-UHFFFAOYSA-N 0 2 638.671 1.056 40 0 KDABLN C[C@@H](NC(=O)OC(C)(C)C)C(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccc4c(c2)OCCO4)c3=O)[C@@H](O)[C@H](O)[C@@H]1O ZINC000070665509 553596632 /nfs/dbraw/zinc/59/66/32/553596632.db2.gz IQPQUCSPCDSVLE-GIKVSCDTSA-N 0 2 629.615 1.874 40 0 KDABLN CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])[C@@H](C)CC ZINC000095611937 553705832 /nfs/dbraw/zinc/70/58/32/553705832.db2.gz NTSBFTNRWQVBCA-IVGDYKFASA-N 0 2 795.939 1.125 40 0 KDABLN COc1ccc(-n2c(O)c(C(c3ccncc3)c3c(=O)[nH]c(=O)n(-c4ccc(OC)cc4)c3O)c(=O)[nH]c2=O)cc1 ZINC000100218400 554251245 /nfs/dbraw/zinc/25/12/45/554251245.db2.gz QWUODEQDUJXXOL-FRIKZZABSA-N 0 2 557.519 1.981 40 0 KDABLN CCn1c(O)c(Cc2ccc(Cc3c(O)n(CC)c(=S)n(CC)c3=O)cc2)c(=O)n(CC)c1=S ZINC000100644143 554436662 /nfs/dbraw/zinc/43/66/62/554436662.db2.gz BXOIHILUVAORSK-UHFFFAOYSA-N 0 2 502.662 1.995 40 0 KDABLN CC(=O)O[C@@H]1[C@@H](C)O[C@H](Oc2c(=O)c3c(O)cc(O)cc3oc2-c2ccc(O)cc2)[C@@H](O)[C@H]1OC(C)=O ZINC000100828911 562808128 /nfs/dbraw/zinc/80/81/28/562808128.db2.gz SXOZSDJHGMAEGZ-PATWHGEKSA-N 0 2 516.455 1.925 40 0 endogenous,in-man KDABLN COC(=O)c1ccc(C(c2c(=O)[nH]c(=O)n(-c3ccc(OC)cc3)c2O)c2c(=O)[nH]c(=O)n(-c3ccc(OC)cc3)c2O)cc1 ZINC000101087884 554580860 /nfs/dbraw/zinc/58/08/60/554580860.db2.gz UTHPISVWSRFEHS-UHFFFAOYSA-N 0 2 614.567 1.760 40 0 KDABLN Cc1nc(O)c(C(CCC(c2c(O)nc(C)[nH]c2=O)c2c(O)nc(C)[nH]c2=O)c2c(O)nc(C)[nH]c2=O)c(O)n1 ZINC000101462238 554779184 /nfs/dbraw/zinc/77/91/84/554779184.db2.gz KQACDKREKYORME-UHFFFAOYSA-N 0 2 554.520 1.469 40 0 KDABLN Cn1c(O)c(C[C@@H]2c3cc(Cc4ccccc4Cl)ccc3Oc3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O ZINC000102471315 554936367 /nfs/dbraw/zinc/93/63/67/554936367.db2.gz IVLVJMMNXQCLQM-QGZVFWFLSA-N 0 2 536.972 1.912 40 0 KDABLN Cn1c(O)c(C[C@H]2c3cc(Cc4ccccc4Cl)ccc3Oc3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O ZINC000102471321 554936387 /nfs/dbraw/zinc/93/63/87/554936387.db2.gz IVLVJMMNXQCLQM-KRWDZBQOSA-N 0 2 536.972 1.912 40 0 KDABLN Cc1ccc(-n2c(O)c(C(c3ccccn3)c3c(O)n(-c4ccc(C)cc4)c(=O)[nH]c3=O)c(=O)[nH]c2=O)cc1 ZINC000103770501 555474672 /nfs/dbraw/zinc/47/46/72/555474672.db2.gz FAACTSCNMLEVFX-UHFFFAOYSA-N 0 2 525.521 1.968 40 0 KDABLN Cc1cccc(-n2c(O)c(C(c3ccccn3)c3c(O)n(-c4cccc(C)c4)c(=O)[nH]c3=O)c(=O)[nH]c2=O)c1 ZINC000103770513 555474657 /nfs/dbraw/zinc/47/46/57/555474657.db2.gz IKXMQDXIKSLZEO-UHFFFAOYSA-N 0 2 525.521 1.968 40 0 KDABLN Cc1ccccc1-n1c(O)c(C(c2ccccn2)c2c(O)n(-c3ccccc3C)c(=O)[nH]c2=O)c(=O)[nH]c1=O ZINC000103770518 555474661 /nfs/dbraw/zinc/47/46/61/555474661.db2.gz IYYKHHNIIDDBQU-UHFFFAOYSA-N 0 2 525.521 1.968 40 0 KDABLN COc1ccc(-n2c(O)c(C(c3ccccn3)c3c(=O)[nH]c(=O)n(-c4ccc(OC)cc4)c3O)c(=O)[nH]c2=O)cc1 ZINC000103770525 555474640 /nfs/dbraw/zinc/47/46/40/555474640.db2.gz XYUFSJXFBBLYHF-UHFFFAOYSA-N 0 2 557.519 1.369 40 0 KDABLN COc1cccc(-n2c(O)c(C(c3ccccn3)c3c(=O)[nH]c(=O)n(-c4cccc(OC)c4)c3O)c(=O)[nH]c2=O)c1 ZINC000103770538 555474634 /nfs/dbraw/zinc/47/46/34/555474634.db2.gz MJJMGFSOLJFSSQ-UHFFFAOYSA-N 0 2 557.519 1.369 40 0 KDABLN COc1ccccc1-n1c(O)c(C(c2ccccn2)c2c(=O)[nH]c(=O)n(-c3ccccc3OC)c2O)c(=O)[nH]c1=O ZINC000103770543 555474678 /nfs/dbraw/zinc/47/46/78/555474678.db2.gz LOQLOECJQTZINM-UHFFFAOYSA-N 0 2 557.519 1.369 40 0 KDABLN COc1ccc(OC)c(-n2c(O)c(C(c3ccccn3)c3c(=O)[nH]c(=O)n(-c4cc(OC)ccc4OC)c3O)c(=O)[nH]c2=O)c1 ZINC000103770555 555474699 /nfs/dbraw/zinc/47/46/99/555474699.db2.gz XHKGHZSDMQXFGO-UHFFFAOYSA-N 0 2 617.571 1.386 40 0 KDABLN O=c1[nH]c(=O)n(-c2ccc(F)cc2)c(O)c1C(c1ccccn1)c1c(=O)[nH]c(=O)n(-c2ccc(F)cc2)c1O ZINC000103770568 555474804 /nfs/dbraw/zinc/47/48/04/555474804.db2.gz FTKBKZMEXODMMT-UHFFFAOYSA-N 0 2 533.447 1.630 40 0 KDABLN CSCC[C@@H]([NH2+]CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C[NH2+][C@@H](CCSC)C(=O)[O-])cc2)cc1)C(=O)[O-] ZINC000104358653 571379424 /nfs/dbraw/zinc/37/94/24/571379424.db2.gz GMAYADLDIZTBDK-SZPZYZBQSA-N 0 2 626.779 1.988 40 0 KDABLN O=C(OC[C@H]1O[C@@H](n2nc(N3CCOCC3)c(=O)[nH]c2=O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000150393776 571475271 /nfs/dbraw/zinc/47/52/71/571475271.db2.gz LKYVQJCRMHFBND-DAMQTCOWSA-N 0 2 642.621 1.974 40 0 KDABLN O=C(OC[C@@H]1O[C@@H](n2nc(N3CCOCC3)c(=O)[nH]c2=O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000150393781 571475224 /nfs/dbraw/zinc/47/52/24/571475224.db2.gz LKYVQJCRMHFBND-KPARNRDPSA-N 0 2 642.621 1.974 40 0 KDABLN O=C(OC[C@H]1O[C@@H](n2nc(N3CCOCC3)c(=O)[nH]c2=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000150393789 571475280 /nfs/dbraw/zinc/47/52/80/571475280.db2.gz LKYVQJCRMHFBND-NANFOGFDSA-N 0 2 642.621 1.974 40 0 KDABLN O=C(OC[C@@H]1O[C@@H](n2nc(N3CCOCC3)c(=O)[nH]c2=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000150393797 571475248 /nfs/dbraw/zinc/47/52/48/571475248.db2.gz LKYVQJCRMHFBND-XWDJFTLGSA-N 0 2 642.621 1.974 40 0 KDABLN CCc1ccc(Cc2ccc(CC)c(NC(=O)C(O)=C3NC(=S)NC3=O)c2CC)c(CC)c1NC(=O)C(O)=C1NC(=S)NC1=O ZINC000150437122 562843397 /nfs/dbraw/zinc/84/33/97/562843397.db2.gz JLUONRVVXLJHMI-DHIUTWEWSA-N 0 2 650.783 1.288 40 0 KDABLN CCc1ccc(Cc2ccc(CC)c(NC(=O)C(O)=C3NC(=S)NC3=O)c2CC)c(CC)c1NC(=O)C(O)=C1NC(=S)NC1=O ZINC000150437123 562843395 /nfs/dbraw/zinc/84/33/95/562843395.db2.gz JLUONRVVXLJHMI-ZRZAMGCNSA-N 0 2 650.783 1.288 40 0 KDABLN CCc1ccc(Cc2ccc(CC)c(NC(=O)C(O)=C3NC(=S)NC3=O)c2CC)c(CC)c1NC(=O)C(O)=C1NC(=S)NC1=O ZINC000150437127 562843396 /nfs/dbraw/zinc/84/33/96/562843396.db2.gz JLUONRVVXLJHMI-GOTSBHOMSA-N 0 2 650.783 1.288 40 0 KDABLN COC(=O)CSc1nnc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)s1 ZINC000222549740 571370304 /nfs/dbraw/zinc/37/03/04/571370304.db2.gz NDAPWYGBBRRZSG-UHFFFAOYSA-N 0 2 504.637 1.798 40 0 KDABLN Cc1ccc([N-]S(=O)(=O)c2nnc(NC(=O)C(C)C)s2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000223520282 571492694 /nfs/dbraw/zinc/49/26/94/571492694.db2.gz LNGLECUKAYXEKX-UHFFFAOYSA-N 0 2 502.644 1.178 40 0 KDABLN COC(=O)c1cc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)ccc1Cl ZINC000225204857 571657765 /nfs/dbraw/zinc/65/77/65/571657765.db2.gz QBZOKXHPPBKEQH-UHFFFAOYSA-N 0 2 504.970 1.957 40 0 KDABLN Cc1ccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000225661870 572006594 /nfs/dbraw/zinc/00/65/94/572006594.db2.gz JPCWRGYMCMTFJY-UHFFFAOYSA-N 0 2 536.661 1.836 40 0 KDABLN Cc1ccc([N-]S(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000225844824 572076272 /nfs/dbraw/zinc/07/62/72/572076272.db2.gz NQJNURFNPQBKLK-UHFFFAOYSA-N 0 2 516.671 1.568 40 0 KDABLN COCC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@@H+](Cc4ccc(C(=O)[O-])cc4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253395509 572283715 /nfs/dbraw/zinc/28/37/15/572283715.db2.gz BYXACODEKZJTLL-CFJXPYFLSA-N 0 2 594.665 1.289 40 0 KDABLN COCC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@H+](Cc4ccc(C(=O)[O-])cc4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253395509 572283714 /nfs/dbraw/zinc/28/37/14/572283714.db2.gz BYXACODEKZJTLL-CFJXPYFLSA-N 0 2 594.665 1.289 40 0 KDABLN O=C([O-])c1ccc(C[N@@H+]2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@H](O)[C@@H](CNC(=O)[C@@H]3C2)O4)cc1 ZINC000253396686 572284178 /nfs/dbraw/zinc/28/41/78/572284178.db2.gz DYVRDOAIGIZSNH-ALJFMCDRSA-N 0 2 523.586 1.519 40 0 KDABLN O=C([O-])c1ccc(C[N@H+]2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@H](O)[C@@H](CNC(=O)[C@@H]3C2)O4)cc1 ZINC000253396686 572284177 /nfs/dbraw/zinc/28/41/77/572284177.db2.gz DYVRDOAIGIZSNH-ALJFMCDRSA-N 0 2 523.586 1.519 40 0 KDABLN O=C([O-])c1ccc(C[N@H+]2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@@H](n5cc(CN6CCOCC6)nn5)[C@@H](CNC(=O)[C@@H]3C2)O4)cc1 ZINC000253399166 572284733 /nfs/dbraw/zinc/28/47/33/572284733.db2.gz IMTRVWVKXAEDNP-AUXUOOQGSA-N 0 2 673.771 1.823 40 0 KDABLN O=C([O-])c1ccc(C[N@@H+]2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@@H](n5cc(CN6CCOCC6)nn5)[C@@H](CNC(=O)[C@@H]3C2)O4)cc1 ZINC000253399166 572284730 /nfs/dbraw/zinc/28/47/30/572284730.db2.gz IMTRVWVKXAEDNP-AUXUOOQGSA-N 0 2 673.771 1.823 40 0 KDABLN O=C([O-])c1ccc(O[C@@H]2C[N@H+](CC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)C[C@H]2O)cc1 ZINC000257283938 572314164 /nfs/dbraw/zinc/31/41/64/572314164.db2.gz PANXNEWXMDNKEN-FGZHOGPDSA-N 0 2 503.577 1.622 40 0 KDABLN O=C([O-])c1ccc(O[C@@H]2C[N@@H+](CC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)C[C@H]2O)cc1 ZINC000257283938 572314162 /nfs/dbraw/zinc/31/41/62/572314162.db2.gz PANXNEWXMDNKEN-FGZHOGPDSA-N 0 2 503.577 1.622 40 0 KDABLN O=C([O-])c1cccc(O[C@@H]2C[N@H+](CC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)C[C@H]2O)c1 ZINC000257336750 572319504 /nfs/dbraw/zinc/31/95/04/572319504.db2.gz YPVPSQYYPMVNNV-FGZHOGPDSA-N 0 2 503.577 1.622 40 0 KDABLN O=C([O-])c1cccc(O[C@@H]2C[N@@H+](CC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)C[C@H]2O)c1 ZINC000257336750 572319503 /nfs/dbraw/zinc/31/95/03/572319503.db2.gz YPVPSQYYPMVNNV-FGZHOGPDSA-N 0 2 503.577 1.622 40 0 KDABLN CCOC(=O)C1=C(C)N=c2sc(=Cc3c(O)[nH]c(=O)[nH]c3=O)c(=O)n2[C@@H]1c1ccccc1OC(C)C ZINC000408938156 1066203570 /nfs/dbraw/zinc/20/35/70/1066203570.db2.gz KWMYSTSXFOSFCX-CFINBHSISA-N 0 2 512.544 1.492 40 0 KDABLN CCOC(=O)C1=C(C)N=c2sc(=Cc3c(O)[nH]c(=O)[nH]c3=O)c(=O)n2[C@H]1c1ccccc1OC(C)C ZINC000408938161 1066398714 /nfs/dbraw/zinc/39/87/14/1066398714.db2.gz KWMYSTSXFOSFCX-FJJYYWMZSA-N 0 2 512.544 1.492 40 0 KDABLN CCOC(=O)C1=C(C)N=c2sc(=Cc3c(O)[nH]c(=O)[nH]c3=O)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409037389 1066210923 /nfs/dbraw/zinc/21/09/23/1066210923.db2.gz NKSDSEKASVLJRH-DMVFFGLYSA-N 0 2 542.570 1.501 40 0 KDABLN CCOC(=O)C1=C(C)N=c2sc(=Cc3c(O)[nH]c(=O)[nH]c3=O)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409037397 1066401890 /nfs/dbraw/zinc/40/18/90/1066401890.db2.gz NKSDSEKASVLJRH-RPXHZFJKSA-N 0 2 542.570 1.501 40 0 KDABLN CCN(CC)C(=O)C1=C(C)N=c2sc(=Cc3c(O)[nH]c(=O)[nH]c3=O)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409115045 1066401759 /nfs/dbraw/zinc/40/17/59/1066401759.db2.gz JUNBZEFYOGJNHR-DUBROFONSA-N 0 2 561.620 1.199 40 0 KDABLN CCN(CC)C(=O)C1=C(C)N=c2sc(=Cc3c(O)[nH]c(=O)[nH]c3=O)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409115049 1066210786 /nfs/dbraw/zinc/21/07/86/1066210786.db2.gz JUNBZEFYOGJNHR-QUYTYNJFSA-N 0 2 561.620 1.199 40 0 KDABLN CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@@H+](Cc4ccc(C(=O)[O-])cc4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000514287420 1066393998 /nfs/dbraw/zinc/39/39/98/1066393998.db2.gz APRRSADFPLBGKJ-CFJXPYFLSA-N 0 2 564.639 1.662 40 0 KDABLN CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@H+](Cc4ccc(C(=O)[O-])cc4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000514287420 1066393983 /nfs/dbraw/zinc/39/39/83/1066393983.db2.gz APRRSADFPLBGKJ-CFJXPYFLSA-N 0 2 564.639 1.662 40 0 KDABLN O=C(N[C@@H]1CS(=O)(=O)C[C@H]1NS(=O)(=O)c1ccc(Br)cc1)C(Cl)(Cl)Cl ZINC000575422657 1066344702 /nfs/dbraw/zinc/34/47/02/1066344702.db2.gz NXGBNBSYOBIAOC-NXEZZACHSA-N 0 2 514.634 1.379 40 0 KDABLN O=C(N[C@H]1CS(=O)(=O)C[C@@H]1NS(=O)(=O)c1ccc(Br)cc1)C(Cl)(Cl)Cl ZINC000575422661 1066344783 /nfs/dbraw/zinc/34/47/83/1066344783.db2.gz NXGBNBSYOBIAOC-UWVGGRQHSA-N 0 2 514.634 1.379 40 0 KDABLN O=C(N[C@H]1CS(=O)(=O)C[C@H]1NS(=O)(=O)c1ccc(Br)cc1)C(Cl)(Cl)Cl ZINC000575422662 1066344732 /nfs/dbraw/zinc/34/47/32/1066344732.db2.gz NXGBNBSYOBIAOC-VHSXEESVSA-N 0 2 514.634 1.379 40 0 KDABLN O=C(N[C@@H]1CS(=O)(=O)C[C@@H]1NS(=O)(=O)c1ccc(Br)cc1)C(Cl)(Cl)Cl ZINC000575422663 1066344486 /nfs/dbraw/zinc/34/44/86/1066344486.db2.gz NXGBNBSYOBIAOC-ZJUUUORDSA-N 0 2 514.634 1.379 40 0 KDABLN