smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1CC[NH+]([C@H](C(=O)NCc2ccc(N3CCCCC3)cc2)c2ccccc2)CC1 ZINC000141592736 569361428 /nfs/dbraw/zinc/36/14/28/569361428.db2.gz FAFYXAARWIMOSM-VWLOTQADSA-N 1 0 405.586 4.766 40 10 HJCBRO CN(C)c1ccc(C[NH+]2CCC(c3nc4ccc(-c5cccs5)cn4n3)CC2)cc1 ZINC000096155795 559099988 /nfs/dbraw/zinc/09/99/88/559099988.db2.gz GLDLOUNZBOPCQC-UHFFFAOYSA-N 1 0 417.582 4.903 40 10 HJCBRO CCCC1=NN(c2ccc(F)cc2)C(=O)C1=C(C)NC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000103918170 560735015 /nfs/dbraw/zinc/73/50/15/560735015.db2.gz DBWJUSCFGDIZJL-HKWRFOASSA-N 1 0 400.542 4.501 40 10 HJCBRO Cc1ccc([C@H](Cc2ccsc2)[NH2+]Cc2ccc(N3CCOCC3)cc2C)nc1 ZINC000019215499 558850111 /nfs/dbraw/zinc/85/01/11/558850111.db2.gz QUCHKEPFZSMISH-DEOSSOPVSA-N 1 0 407.583 4.670 40 10 HJCBRO CSc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3C[N@@H+](Cc3ccccc3O)C2)cc1 ZINC000020503251 575369716 /nfs/dbraw/zinc/36/97/16/575369716.db2.gz CWHNLIQWXKMTKB-FXAWDEMLSA-N 1 0 418.562 4.562 40 10 biogenic,in-vitro HJCBRO CCOc1ccccc1[N+]1=C2SCCCN2[C@](O)(c2ccc(Cl)cc2Cl)C1 ZINC000002684169 560885234 /nfs/dbraw/zinc/88/52/34/560885234.db2.gz VIQJNGSSTZJZBJ-HXUWFJFHSA-N 1 0 424.373 4.563 40 10 HJCBRO C[C@H]1CCC[N@H+](Cc2ccc(C(=O)NCc3ccc(N4CCCCC4)cc3)cc2)C1 ZINC000020488720 558377165 /nfs/dbraw/zinc/37/71/65/558377165.db2.gz ODCADJOKAWGZEE-NRFANRHFSA-N 1 0 405.586 4.839 40 10 HJCBRO Nc1ccc(CCCCc2[nH+]c(N)nc(N)c2-c2ccc(Cl)c(Cl)c2)cc1 ZINC000013283486 558529117 /nfs/dbraw/zinc/52/91/17/558529117.db2.gz UZRWUZFMZGJEFZ-UHFFFAOYSA-N 1 0 402.329 4.762 40 10 HJCBRO CC(NC1CC(C)(C)[NH2+]C(C)(C)C1)=C1C(=O)N(c2ccccc2)N=C1c1ccccc1 ZINC000017090833 560865551 /nfs/dbraw/zinc/86/55/51/560865551.db2.gz XWNOPYARNSTECY-PYCFMQQDSA-N 1 0 416.569 4.610 40 10 HJCBRO CCN(CC)c1ccc(CNC(=O)C2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1 ZINC000223308252 568544767 /nfs/dbraw/zinc/54/47/67/568544767.db2.gz UDMMDEMKMKFMBQ-UHFFFAOYSA-N 1 0 413.993 4.715 40 10 HJCBRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(C)cccc12 ZINC000005008979 557625211 /nfs/dbraw/zinc/62/52/11/557625211.db2.gz YLWFLLTTWGXTFH-UHFFFAOYSA-N 1 0 407.495 4.820 40 10 HJCBRO CCN(CC)c1ccc(/C=C2/SC(=S)N(C[NH+]3CCCCCC3)C2=O)cc1 ZINC000055121109 558873259 /nfs/dbraw/zinc/87/32/59/558873259.db2.gz HOLZDJWHOBIMBN-XDJHFCHBSA-N 1 0 403.617 4.568 40 10 HJCBRO CCN(CC)c1ccc(CNC(=O)C2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000224711086 568593422 /nfs/dbraw/zinc/59/34/22/568593422.db2.gz BIVGXZXGJRBVFL-UHFFFAOYSA-N 1 0 413.993 4.715 40 10 HJCBRO COc1ccc(C[NH2+][C@@H]2CCC[C@H]2Cc2cc(C)no2)cc1Cc1c(C)noc1C ZINC000019120537 558842851 /nfs/dbraw/zinc/84/28/51/558842851.db2.gz FDPMPAYWYDPVAM-WMZHIEFXSA-N 1 0 409.530 4.688 40 10 HJCBRO Cc1ccccc1C[NH+]1CCC(C(=O)NCc2ccc(N3CCCCC3)cc2)CC1 ZINC000044910648 525134991 /nfs/dbraw/zinc/13/49/91/525134991.db2.gz HYVMGDFSRHRWSX-UHFFFAOYSA-N 1 0 405.586 4.514 40 10 HJCBRO CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)c(OC)c1 ZINC000004773059 557596672 /nfs/dbraw/zinc/59/66/72/557596672.db2.gz SPMXAUDSAYVFOR-UHFFFAOYSA-N 1 0 407.495 4.902 40 10 HJCBRO CCN(CC)c1ccc(C[N@@H+]2C[C@H](c3ccc(OC)c(OC)c3)[C@H]3COCC[C@H]32)cc1 ZINC000257297281 568803610 /nfs/dbraw/zinc/80/36/10/568803610.db2.gz RGPUGLNZGJGCNA-WXFUMESZSA-N 1 0 424.585 4.555 40 10 HJCBRO C=C1[NH+]=C(SCc2ccccc2)N[C@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000408986319 560661619 /nfs/dbraw/zinc/66/16/19/560661619.db2.gz BTFHVHGYJGFCQA-OAQYLSRUSA-N 1 0 409.555 4.523 40 10 HJCBRO Cc1ccc(C[NH+]2CCC(C(=O)NCc3ccc(N4CCCCC4)cc3)CC2)cc1 ZINC000044910654 524433510 /nfs/dbraw/zinc/43/35/10/524433510.db2.gz NIWBJJXKQGYMGN-UHFFFAOYSA-N 1 0 405.586 4.514 40 10 HJCBRO O=C(Cc1c[s+]c2sc(=Cc3ccc(Cl)cc3)c(=O)n12)Nc1ccccc1 ZINC000001636867 557278050 /nfs/dbraw/zinc/27/80/50/557278050.db2.gz JSDLDGCJKBHXFO-YVLHZVERSA-O 1 0 413.931 4.657 40 10 HJCBRO CN1c2ccccc2C(C)(C)/C1=C/C=C1\Sc2nc(-c3ccccc3)cc[n+]2C1=O ZINC000005737273 557671740 /nfs/dbraw/zinc/67/17/40/557671740.db2.gz YTQBYAUDKQHTMC-JZTLMNBPSA-N 1 0 412.538 4.977 40 10 HJCBRO C=C1[NH+]=C(SCc2cccc(C)c2)N[C@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000408990601 560662159 /nfs/dbraw/zinc/66/21/59/560662159.db2.gz OFIGKHGKCZKJFV-JOCHJYFZSA-N 1 0 423.582 4.832 40 10 HJCBRO COc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H]([NH2+]Cc4ccc(N(C)C)cc4)C3)c2C)cc1 ZINC000015673882 291277380 /nfs/dbraw/zinc/27/73/80/291277380.db2.gz PSQJCJHBEDOKFE-FGZHOGPDSA-N 1 0 416.569 4.766 40 10 biogenic,in-vitro HJCBRO O=C(NCc1ccc(N2CCCCC2)cc1)c1ccc(C[NH+]2CCCCCC2)cc1 ZINC000044910715 526682233 /nfs/dbraw/zinc/68/22/33/526682233.db2.gz MKSPZBMKFMINMN-UHFFFAOYSA-N 1 0 405.586 4.983 40 10 HJCBRO Cc1ccc([C@H](Cc2ccsc2)[NH2+]Cc2ccc(N3CCOCC3)c(F)c2)nc1 ZINC000019215475 558850054 /nfs/dbraw/zinc/85/00/54/558850054.db2.gz ZFIOPBAAZDTETN-QFIPXVFZSA-N 1 0 411.546 4.501 40 10 HJCBRO Cc1csc([C@@H](Cc2ccsc2)[NH2+]Cc2ccc(N3CCOCC3)cc2C)n1 ZINC000019570702 558929372 /nfs/dbraw/zinc/92/93/72/558929372.db2.gz YQYKNZQIVTUGJS-OAQYLSRUSA-N 1 0 413.612 4.732 40 10 HJCBRO CCN(CC)c1ccc(CNC(=O)[C@@H]2CCC[N@H+](Cc3ccccc3Cl)C2)cc1 ZINC000223509688 568550639 /nfs/dbraw/zinc/55/06/39/568550639.db2.gz NLQBZLZRGKDYJH-OAQYLSRUSA-N 1 0 413.993 4.715 40 10 HJCBRO Cc1nc([C@H](Cc2ccsc2)[NH2+]Cc2ccc(N3CCOCC3)cc2)sc1C ZINC000019559885 558921168 /nfs/dbraw/zinc/92/11/68/558921168.db2.gz WMKNZCXRGZKRBP-NRFANRHFSA-N 1 0 413.612 4.732 40 10 HJCBRO CCN(CC)c1ccc(CNC(=O)[C@H]2CCC[N@H+](Cc3ccccc3Cl)C2)cc1 ZINC000223509745 568550624 /nfs/dbraw/zinc/55/06/24/568550624.db2.gz NLQBZLZRGKDYJH-NRFANRHFSA-N 1 0 413.993 4.715 40 10 HJCBRO CC(C)N1CCc2cc(C[N@@H+]3CCC[C@H]3c3cncc(Nc4ccccn4)n3)ccc21 ZINC000248151420 569316543 /nfs/dbraw/zinc/31/65/43/569316543.db2.gz HGZXAEIRGZXWLW-QHCPKHFHSA-N 1 0 414.557 4.723 40 10 HJCBRO CC1CC[NH+]([C@@H](C(=O)NCc2ccc(N3CCCCC3)cc2)c2ccccc2)CC1 ZINC000141592946 569361377 /nfs/dbraw/zinc/36/13/77/569361377.db2.gz FAFYXAARWIMOSM-RUZDIDTESA-N 1 0 405.586 4.766 40 10 HJCBRO C=C1[NH+]=C(SCc2cccc(C)c2)N[C@@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000408990604 560662120 /nfs/dbraw/zinc/66/21/20/560662120.db2.gz OFIGKHGKCZKJFV-QFIPXVFZSA-N 1 0 423.582 4.832 40 10 HJCBRO CCOc1ccc(C[NH2+]C2(c3ccccc3OC)CCCC2)cc1Cn1ccnc1 ZINC000012116970 558328888 /nfs/dbraw/zinc/32/88/88/558328888.db2.gz AEGLBECEGFPJEQ-UHFFFAOYSA-N 1 0 405.542 4.898 40 10 HJCBRO CCOc1ccc(C[NH2+]C2(c3ccc(OC)cc3)CCCC2)cc1Cn1ccnc1 ZINC000012147579 558338343 /nfs/dbraw/zinc/33/83/43/558338343.db2.gz KAFZAQRITUYGJS-UHFFFAOYSA-N 1 0 405.542 4.898 40 10 HJCBRO Cc1ccc([C@@H](Cc2ccsc2)[NH2+]Cc2ccc(N3CCOCC3)cc2C)nc1 ZINC000019215497 558850033 /nfs/dbraw/zinc/85/00/33/558850033.db2.gz QUCHKEPFZSMISH-XMMPIXPASA-N 1 0 407.583 4.670 40 10 HJCBRO Cc1ccc([C@@H](Cc2ccsc2)[NH2+]Cc2ccc(N3CCOCC3)c(F)c2)nc1 ZINC000019215472 558850125 /nfs/dbraw/zinc/85/01/25/558850125.db2.gz ZFIOPBAAZDTETN-JOCHJYFZSA-N 1 0 411.546 4.501 40 10 HJCBRO Cc1cc(-c2cnc(C(C)(C)C)nc2C2CC[NH+](Cc3ccc(N)cc3)CC2)on1 ZINC000072353525 558950483 /nfs/dbraw/zinc/95/04/83/558950483.db2.gz BUERNTULJPTHIT-UHFFFAOYSA-N 1 0 405.546 4.699 40 10 HJCBRO Cc1cc(C[N@H+](CCCn2ccnc2)Cc2cccc(F)c2)c(C)n1-c1ccccn1 ZINC000036740188 558801610 /nfs/dbraw/zinc/80/16/10/558801610.db2.gz NTDAKQIKYJZZTA-UHFFFAOYSA-N 1 0 417.532 4.917 40 10 HJCBRO CC1(C)c2ccccc2NC1=C[C@H](NC(=O)[n+]1ccccc1)C(Cl)(Cl)Cl ZINC000101409765 559146853 /nfs/dbraw/zinc/14/68/53/559146853.db2.gz YTAMOBZUKLNHRB-IRVMHKCDSA-O 1 0 411.740 4.558 40 10 HJCBRO Cc1csc([C@H](Cc2ccsc2)[NH2+]Cc2ccc(N3CCOCC3)cc2C)n1 ZINC000019570705 558929465 /nfs/dbraw/zinc/92/94/65/558929465.db2.gz YQYKNZQIVTUGJS-NRFANRHFSA-N 1 0 413.612 4.732 40 10 HJCBRO O=C(Cc1c[s+]c2sc(=Cc3ccc(Cl)cc3)c(=O)n12)Nc1ccccc1 ZINC000017222836 558825973 /nfs/dbraw/zinc/82/59/73/558825973.db2.gz JSDLDGCJKBHXFO-LICLKQGHSA-O 1 0 413.931 4.657 40 10 HJCBRO CC1(C)c2ccccc2NC1=C[C@@H](NC(=O)[n+]1ccccc1)C(Cl)(Cl)Cl ZINC000101409770 559146843 /nfs/dbraw/zinc/14/68/43/559146843.db2.gz YTAMOBZUKLNHRB-RTYFKUQISA-O 1 0 411.740 4.558 40 10 HJCBRO C=C1[NH+]=C(SCc2ccccc2)N[C@@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000408986317 560661621 /nfs/dbraw/zinc/66/16/21/560661621.db2.gz BTFHVHGYJGFCQA-NRFANRHFSA-N 1 0 409.555 4.523 40 10 HJCBRO CCN(CC)c1ccc(C[NH+]2CCC(c3noc(-c4ccccn4)n3)CC2)c(C)c1 ZINC000012222118 558356025 /nfs/dbraw/zinc/35/60/25/558356025.db2.gz HKWNCSBFGWZTFX-UHFFFAOYSA-N 1 0 405.546 4.666 40 10 HJCBRO CCOc1ccccc1[N+]1=C2SCCCN2[C@@](O)(c2ccc(Cl)cc2Cl)C1 ZINC000002684170 560885265 /nfs/dbraw/zinc/88/52/65/560885265.db2.gz VIQJNGSSTZJZBJ-FQEVSTJZSA-N 1 0 424.373 4.563 40 10 HJCBRO Cc1cccc(C[NH+]2CCC(C(=O)NCc3ccc(N4CCCCC4)cc3)CC2)c1 ZINC000044910651 524386097 /nfs/dbraw/zinc/38/60/97/524386097.db2.gz NPBUHSIMYAPRLB-UHFFFAOYSA-N 1 0 405.586 4.514 40 10 HJCBRO Cc1nc([C@@H](Cc2ccsc2)[NH2+]Cc2ccc(N3CCOCC3)cc2)sc1C ZINC000019559882 558921107 /nfs/dbraw/zinc/92/11/07/558921107.db2.gz WMKNZCXRGZKRBP-OAQYLSRUSA-N 1 0 413.612 4.732 40 10 HJCBRO CC1CC[NH+](Cc2ccc(C(=O)NCc3ccc(N4CCCCC4)cc3)cc2)CC1 ZINC000044910718 521022155 /nfs/dbraw/zinc/02/21/55/521022155.db2.gz ZLIKXIVQEBHQKK-UHFFFAOYSA-N 1 0 405.586 4.839 40 10 HJCBRO C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)NCc3ccc(N4CCCCC4)cc3)cc2)C1 ZINC000020488718 558377215 /nfs/dbraw/zinc/37/72/15/558377215.db2.gz ODCADJOKAWGZEE-OAQYLSRUSA-N 1 0 405.586 4.839 40 10 HJCBRO CC(C)N1CCc2cc(C[N@@H+]3CCC[C@@H]3c3cncc(Nc4ccccn4)n3)ccc21 ZINC000072376427 558965930 /nfs/dbraw/zinc/96/59/30/558965930.db2.gz HGZXAEIRGZXWLW-HSZRJFAPSA-N 1 0 414.557 4.723 40 10 HJCBRO