smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1/C(=C/c2ccc3nccnc3c2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000054361152 569072410 /nfs/dbraw/zinc/07/24/10/569072410.db2.gz VCDJJYGZSZCKIL-LGMDPLHJSA-N 1 2 400.529 2.553 40 10 HFCBLO CCC[C@@H](c1nnnn1C[C@H]1CCCO1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057670336 568494525 /nfs/dbraw/zinc/49/45/25/568494525.db2.gz ZIVMYGDFJQXQHK-UXHICEINSA-N 1 2 400.527 2.524 40 10 HFCBLO COC(=O)C=C1[NH2+]N(c2ccccc2)C([O-])=C1C(C)=[NH+]CCOc1ccccc1OC ZINC000017093557 560868163 /nfs/dbraw/zinc/86/81/63/560868163.db2.gz AOMKRYVQLKICQQ-JWGURIENSA-N 1 2 423.469 2.904 40 10 HFCBLO CC(C)[C@H](C(=O)NCCc1c[nH+]c[nH]1)N1C(=O)C(=Cc2ccco2)SC1=S ZINC000006907192 569178510 /nfs/dbraw/zinc/17/85/10/569178510.db2.gz YIILIHXGRPELRG-CKNOQMABSA-N 1 2 404.517 2.587 40 10 HFCBLO CC(C)[C@H](C(=O)NCCc1c[nH]c[nH+]1)N1C(=O)C(=Cc2ccco2)SC1=S ZINC000006907192 569178511 /nfs/dbraw/zinc/17/85/11/569178511.db2.gz YIILIHXGRPELRG-CKNOQMABSA-N 1 2 404.517 2.587 40 10 HFCBLO CCC[C@H](c1nnnn1C[C@H]1CCCO1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057670339 568494604 /nfs/dbraw/zinc/49/46/04/568494604.db2.gz ZIVMYGDFJQXQHK-WOJBJXKFSA-N 1 2 400.527 2.524 40 10 HFCBLO COc1ccc(N2CC[NH+]([C@H](CC(C)C)c3nnnn3C[C@H]3CCCO3)CC2)cc1 ZINC000057670546 568494669 /nfs/dbraw/zinc/49/46/69/568494669.db2.gz CBIBLYKFGPFRHC-NHCUHLMSSA-N 1 2 414.554 2.770 40 10 HFCBLO COc1ccc(N2CC[NH+]([C@@H]3CC(=O)N(c4ccc(F)c(Cl)c4)C3=O)CC2)cc1 ZINC000004622747 132280311 /nfs/dbraw/zinc/28/03/11/132280311.db2.gz RBGNNKQRFMJPBM-LJQANCHMSA-N 1 2 417.868 2.942 40 10 HFCBLO C[C@H](C(=O)NCCCn1cc[nH+]c1)N1C(=O)/C(=C/c2cccs2)SC1=S ZINC000033539738 559208725 /nfs/dbraw/zinc/20/87/25/559208725.db2.gz JXFKLBIEOPUJLI-XTCQQWIJSA-N 1 2 406.558 2.741 40 10 HFCBLO O=C(CCN1C(=O)/C(=C/C=C\c2ccco2)SC1=S)NCCCn1cc[nH+]c1 ZINC000033548202 559209254 /nfs/dbraw/zinc/20/92/54/559209254.db2.gz SIHRKQCIUFQQDT-ADOWSRIUSA-N 1 2 416.528 2.830 40 10 HFCBLO O=C1/C(=C/C2=Cc3ccccc3OC2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000256055392 568774794 /nfs/dbraw/zinc/77/47/94/568774794.db2.gz FHXXLLCYZRHLOO-AQTBWJFISA-N 1 2 402.541 2.929 40 10 HFCBLO O=C(CCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S)NCCCn1cc[nH+]c1 ZINC000033589735 559217065 /nfs/dbraw/zinc/21/70/65/559217065.db2.gz BEVIENIODDZCMI-FOWTUZBSSA-N 1 2 418.519 2.820 40 10 HFCBLO CC(C)[C@@H](C(=O)NCCc1c[nH+]c[nH]1)N1C(=O)C(=Cc2ccco2)SC1=S ZINC000006907162 569178461 /nfs/dbraw/zinc/17/84/61/569178461.db2.gz YIILIHXGRPELRG-OWTLUSIOSA-N 1 2 404.517 2.587 40 10 HFCBLO CC(C)[C@@H](C(=O)NCCc1c[nH]c[nH+]1)N1C(=O)C(=Cc2ccco2)SC1=S ZINC000006907162 569178463 /nfs/dbraw/zinc/17/84/63/569178463.db2.gz YIILIHXGRPELRG-OWTLUSIOSA-N 1 2 404.517 2.587 40 10 HFCBLO CN1CCCc2cc(/C=C3\SC(=S)N(CCC[NH+]4CCOCC4)C3=O)ccc21 ZINC000052221366 558858316 /nfs/dbraw/zinc/85/83/16/558858316.db2.gz JRTMSHPNRSFKON-CYVLTUHYSA-N 1 2 417.600 2.993 40 10 HFCBLO CCCC[C@H](c1nnnn1C[C@H]1CCCO1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057670479 568494683 /nfs/dbraw/zinc/49/46/83/568494683.db2.gz PQACPFBLDFRJOQ-NHCUHLMSSA-N 1 2 414.554 2.914 40 10 HFCBLO CCCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057670469 568494761 /nfs/dbraw/zinc/49/47/61/568494761.db2.gz PQACPFBLDFRJOQ-SFTDATJTSA-N 1 2 414.554 2.914 40 10 HFCBLO CN1CCc2cc([C@@H](CNC(=O)NCc3cccs3)[NH+]3CCOCC3)ccc21 ZINC000036705426 523998444 /nfs/dbraw/zinc/99/84/44/523998444.db2.gz FAAAWBJTIOQWLP-HXUWFJFHSA-N 1 2 400.548 2.613 40 10 HFCBLO COc1cccc(/C=C2/SC(=S)N(CCC[NH+]3CCOCC3)C2=O)c1OC ZINC000031768820 558752077 /nfs/dbraw/zinc/75/20/77/558752077.db2.gz DKDRUFBSDIDDQY-DTQAZKPQSA-N 1 2 408.545 2.627 40 10 HFCBLO CCCC[C@@H](c1nnnn1C[C@H]1CCCO1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057670474 568494741 /nfs/dbraw/zinc/49/47/41/568494741.db2.gz PQACPFBLDFRJOQ-RTWAWAEBSA-N 1 2 414.554 2.914 40 10 HFCBLO COC(=O)NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000090485761 569040157 /nfs/dbraw/zinc/04/01/57/569040157.db2.gz DVPADAUVHUPBLX-IBGZPJMESA-N 1 2 413.474 2.643 40 10 HFCBLO CCCC[C@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057670471 568494693 /nfs/dbraw/zinc/49/46/93/568494693.db2.gz PQACPFBLDFRJOQ-LEWJYISDSA-N 1 2 414.554 2.914 40 10 HFCBLO COc1ccc(N2CC[NH+]([C@H](CC(C)C)c3nnnn3C[C@@H]3CCCO3)CC2)cc1 ZINC000057670541 568494659 /nfs/dbraw/zinc/49/46/59/568494659.db2.gz CBIBLYKFGPFRHC-LEWJYISDSA-N 1 2 414.554 2.770 40 10 HFCBLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(N(C)C)cc1 ZINC000261362115 568819302 /nfs/dbraw/zinc/81/93/02/568819302.db2.gz FUCFJOPQBKZNKE-HXUWFJFHSA-O 1 2 408.507 2.838 40 10 HFCBLO COC(=O)C=C1[NH2+]N(c2ccc(OC)cc2)C([O-])=C1C(C)=[NH+]CCc1ccc(O)cc1 ZINC000017093559 560868134 /nfs/dbraw/zinc/86/81/34/560868134.db2.gz UJVQCCJXSSLYEN-JCMHNJIXSA-N 1 2 423.469 2.773 40 10 HFCBLO O=C1/C(=C/c2cnc3ccccc3n2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000054361201 569072434 /nfs/dbraw/zinc/07/24/34/569072434.db2.gz BXABVGQUIBFNRB-ATVHPVEESA-N 1 2 400.529 2.553 40 10 HFCBLO CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057670329 568494512 /nfs/dbraw/zinc/49/45/12/568494512.db2.gz ZIVMYGDFJQXQHK-PMACEKPBSA-N 1 2 400.527 2.524 40 10 HFCBLO O=C(CN1C(=O)C(=Cc2ccccc2Cl)SC1=S)NCCc1c[nH+]c[nH]1 ZINC000033542163 559208733 /nfs/dbraw/zinc/20/87/33/559208733.db2.gz KSAUSRSBCYFSPD-VGOFMYFVSA-N 1 2 406.920 2.623 40 10 HFCBLO O=C(CN1C(=O)C(=Cc2ccccc2Cl)SC1=S)NCCc1c[nH]c[nH+]1 ZINC000033542163 559208734 /nfs/dbraw/zinc/20/87/34/559208734.db2.gz KSAUSRSBCYFSPD-VGOFMYFVSA-N 1 2 406.920 2.623 40 10 HFCBLO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057670332 568494498 /nfs/dbraw/zinc/49/44/98/568494498.db2.gz ZIVMYGDFJQXQHK-VQTJNVASSA-N 1 2 400.527 2.524 40 10 HFCBLO O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)NCCCn1cc[nH+]c1 ZINC000033544756 559209500 /nfs/dbraw/zinc/20/95/00/559209500.db2.gz CXQAUZLGRSNCKD-DTQAZKPQSA-N 1 2 400.529 2.681 40 10 HFCBLO COc1ccc(N2CC[NH+]([C@@H](CC(C)C)c3nnnn3C[C@@H]3CCCO3)CC2)cc1 ZINC000057670538 568494662 /nfs/dbraw/zinc/49/46/62/568494662.db2.gz CBIBLYKFGPFRHC-SFTDATJTSA-N 1 2 414.554 2.770 40 10 HFCBLO COc1ccc(/C=C2/SC(=S)N(CCC[NH+]3CCOCC3)C2=O)c(OC)c1 ZINC000031768818 558752169 /nfs/dbraw/zinc/75/21/69/558752169.db2.gz DXKHHSHODSWOLV-SFQUDFHCSA-N 1 2 408.545 2.627 40 10 HFCBLO O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNCCCc1[nH]c2ccccc2[nH+]1 ZINC000019691336 558960789 /nfs/dbraw/zinc/96/07/89/558960789.db2.gz MJRFOHGWSQXBGL-QINSGFPZSA-N 1 2 423.860 2.905 40 10 HFCBLO COC(=O)NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000090485762 569040161 /nfs/dbraw/zinc/04/01/61/569040161.db2.gz DVPADAUVHUPBLX-LJQANCHMSA-N 1 2 413.474 2.643 40 10 HFCBLO COc1ccc(N2CC[NH+]([C@H]3CC(=O)N(c4ccc(F)c(Cl)c4)C3=O)CC2)cc1 ZINC000020249070 524434917 /nfs/dbraw/zinc/43/49/17/524434917.db2.gz RBGNNKQRFMJPBM-IBGZPJMESA-N 1 2 417.868 2.942 40 10 HFCBLO C[C@@H](C(=O)NCCCn1cc[nH+]c1)N1C(=O)/C(=C/c2cccs2)SC1=S ZINC000033539737 559208740 /nfs/dbraw/zinc/20/87/40/559208740.db2.gz JXFKLBIEOPUJLI-GVIGZQTCSA-N 1 2 406.558 2.741 40 10 HFCBLO CC(C)[C@@H](C(=O)NCCCn1cc[nH+]c1)N1C(=O)/C(=C/c2ccco2)SC1=S ZINC000033544266 559209383 /nfs/dbraw/zinc/20/93/83/559209383.db2.gz KKFHNFQJJWMKQL-QZFKAFNDSA-N 1 2 418.544 2.908 40 10 HFCBLO O=C(CN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)NCCCn1cc[nH+]c1 ZINC000033545378 559209446 /nfs/dbraw/zinc/20/94/46/559209446.db2.gz JNNHAOVBEUKRJX-XNTDXEJSSA-N 1 2 420.947 2.944 40 10 HFCBLO CC(C)[C@H](C(=O)NCCCn1cc[nH+]c1)N1C(=O)/C(=C/c2ccco2)SC1=S ZINC000033544267 559209396 /nfs/dbraw/zinc/20/93/96/559209396.db2.gz KKFHNFQJJWMKQL-UVQBRAAOSA-N 1 2 418.544 2.908 40 10 HFCBLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(N(C)C)cc1 ZINC000261362112 568819270 /nfs/dbraw/zinc/81/92/70/568819270.db2.gz FUCFJOPQBKZNKE-FQEVSTJZSA-O 1 2 408.507 2.838 40 10 HFCBLO CCCC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCC[NH+]1CCOCC1 ZINC000103918229 559157325 /nfs/dbraw/zinc/15/73/25/559157325.db2.gz RMIMSGYBZQPSSV-XDJHFCHBSA-N 1 2 413.547 2.995 40 10 HFCBLO O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)NCCCn1cc[nH+]c1 ZINC000033538604 559207282 /nfs/dbraw/zinc/20/72/82/559207282.db2.gz RRKXECOPQFIOJJ-KAMYIIQDSA-N 1 2 406.558 2.742 40 10 HFCBLO CN1CCc2cc([C@H](CNC(=O)NCc3cccs3)[NH+]3CCOCC3)ccc21 ZINC000036705428 523999427 /nfs/dbraw/zinc/99/94/27/523999427.db2.gz FAAAWBJTIOQWLP-FQEVSTJZSA-N 1 2 400.548 2.613 40 10 HFCBLO COc1ccc(N2CC[NH+]([C@@H](CC(C)C)c3nnnn3C[C@H]3CCCO3)CC2)cc1 ZINC000057670544 568494708 /nfs/dbraw/zinc/49/47/08/568494708.db2.gz CBIBLYKFGPFRHC-RTWAWAEBSA-N 1 2 414.554 2.770 40 10 HFCBLO