smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)CN(C(=O)NCc2ccccc2)C[C@@H]2C[N@H+](Cc3ccccc3O)CCN21 ZINC000253401103 291217700 /nfs/dbraw/zinc/21/77/00/291217700.db2.gz MMLXQYUIQKBFIG-NRFANRHFSA-N 1 0 408.546 2.882 40 10 biogenic,in-vitro HFCBRO C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2c(O)ccc4ccccc42)C3)C[C@@H](C)O1 ZINC000012184658 132356214 /nfs/dbraw/zinc/35/62/14/132356214.db2.gz XPOUFAOWDXDYMY-HZPDHXFCSA-N 1 0 420.513 2.801 40 10 HFCBRO O=C1C[C@H]([NH2+]CCN2CCOCC2)C(=O)N1c1ccc(N=Nc2ccccc2)cc1 ZINC000103569221 559156411 /nfs/dbraw/zinc/15/64/11/559156411.db2.gz FCSGPOBPTKGRGB-VQERKYHCSA-N 1 0 407.474 2.656 40 10 HFCBRO CN(C)C(=O)c1ccc(NC(=S)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1 ZINC000225777344 568673866 /nfs/dbraw/zinc/67/38/66/568673866.db2.gz XIPRACDKDCYVDQ-UHFFFAOYSA-N 1 0 411.575 2.627 40 10 HFCBRO O=C(NC[C@H]1CCC[NH2+]C1)c1cnn2c1[nH]c(CCc1cccc(Cl)c1)cc2=O ZINC000257283293 568799527 /nfs/dbraw/zinc/79/95/27/568799527.db2.gz OXROPMXTKKEKFL-HNNXBMFYSA-N 1 0 413.909 2.603 40 10 HFCBRO CCOC(=O)C1=C(O)NC(N2CCc3ccccc3C2)=[NH+][C@@H]1c1ccc(N(C)C)cc1 ZINC000020636785 558396197 /nfs/dbraw/zinc/39/61/97/558396197.db2.gz IDELCLPBTHLVKP-LEWJYISDSA-N 1 0 420.513 2.517 40 10 HFCBRO COc1ccc(N2CCC(O)(C[N@@H+]3CCC[C@]4(C)NC(=O)CCC[C@H]34)CC2)cc1 ZINC000585284681 559121277 /nfs/dbraw/zinc/12/12/77/559121277.db2.gz VAXZJSSJZBITHE-UNMCSNQZSA-N 1 0 401.551 2.550 40 10 HFCBRO C[NH+]1CCN(c2ccc(CNS(=O)(=O)Cc3c(F)cccc3Cl)cc2)CC1 ZINC000216948722 568469695 /nfs/dbraw/zinc/46/96/95/568469695.db2.gz YCMDZCWSAFMDHJ-UHFFFAOYSA-N 1 0 411.930 2.851 40 10 HFCBRO Cc1ccc(O)c(C[N@@H+]2CCO[C@](COc3cccc(Cl)c3)(CC(N)=O)C2)c1 ZINC000257321005 568810637 /nfs/dbraw/zinc/81/06/37/568810637.db2.gz VZRIFVXNFAKQBE-OAQYLSRUSA-N 1 0 404.894 2.879 40 10 HFCBRO COc1cc(C)c(S(=O)(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1C ZINC000223297035 568544354 /nfs/dbraw/zinc/54/43/54/568544354.db2.gz MRALZEXRSGVEDF-UHFFFAOYSA-N 1 0 403.548 2.542 40 10 HFCBRO C[C@@H]([NH2+]Cc1ccc(N2CCOCC2)c(F)c1)c1cc(=O)[nH]c(-c2ccncc2)n1 ZINC000019458475 558892659 /nfs/dbraw/zinc/89/26/59/558892659.db2.gz GXTSADQHLNFFNK-OAHLLOKOSA-N 1 0 409.465 2.658 40 10 HFCBRO C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2c(O)ccc4ccccc42)C3)C[C@H](C)O1 ZINC000012184662 132356108 /nfs/dbraw/zinc/35/61/08/132356108.db2.gz XPOUFAOWDXDYMY-IYBDPMFKSA-N 1 0 420.513 2.801 40 10 HFCBRO O=C(Nc1ccc([C@@H](O)C[NH+]2CCN(c3ccc4c(c3)OCCO4)CC2)cc1)C1CC1 ZINC000019332401 558868726 /nfs/dbraw/zinc/86/87/26/558868726.db2.gz HLAHWQVCPIHEOR-NRFANRHFSA-N 1 0 423.513 2.662 40 10 HFCBRO COc1ccc(N2CCC(O)(C[N@@H+]3CC[C@H]4[C@@H]3CCCCN4C(C)=O)CC2)cc1 ZINC000585283848 559120797 /nfs/dbraw/zinc/12/07/97/559120797.db2.gz PGNKOBCGNJOMRJ-VXKWHMMOSA-N 1 0 401.551 2.502 40 10 HFCBRO C[NH+]1CCN(c2ccc(CNC(=O)COc3ccc(Br)cc3)cc2)CC1 ZINC000216950317 568469728 /nfs/dbraw/zinc/46/97/28/568469728.db2.gz BZTMTPBZVGOKJH-UHFFFAOYSA-N 1 0 418.335 2.896 40 10 HFCBRO COc1ccc(N2CC[NH+](C[C@H](O)c3ccc4c(c3)CCCN4C(C)=O)CC2)cc1 ZINC000057811730 558890971 /nfs/dbraw/zinc/89/09/71/558890971.db2.gz MBUKPMGCJQMNDS-DEOSSOPVSA-N 1 0 409.530 2.850 40 10 HFCBRO COc1ccc(C[NH+]2CCN(c3ccccc3[C@H](O)c3nccn3C)CC2)c(O)c1 ZINC000012143366 132354862 /nfs/dbraw/zinc/35/48/62/132354862.db2.gz IUTIDVLZQHRETP-QFIPXVFZSA-N 1 0 408.502 2.538 40 10 HFCBRO COc1cc2nc3cc([N+](=O)[O-])ccc3c(NCC[NH2+]C[C@H](C)O)c2cc1OC ZINC000004748026 557592298 /nfs/dbraw/zinc/59/22/98/557592298.db2.gz DCHWOOYFWTUIKJ-LBPRGKRZSA-N 1 0 400.435 2.696 40 10 HFCBRO CN1CCc2cc([C@H](CNC(=O)c3ccc(F)c(F)c3)N3CC[NH+](C)CC3)ccc21 ZINC000022733766 557807658 /nfs/dbraw/zinc/80/76/58/557807658.db2.gz WDSGONXPIPDXFP-QFIPXVFZSA-N 1 0 414.500 2.676 40 10 HFCBRO CCOC(=O)C1=C(O)NC(N2CCc3ccccc3C2)=[NH+][C@H]1c1ccc(N(C)C)cc1 ZINC000020636789 558396215 /nfs/dbraw/zinc/39/62/15/558396215.db2.gz IDELCLPBTHLVKP-RTWAWAEBSA-N 1 0 420.513 2.517 40 10 HFCBRO COc1ccc(N2CCC(O)(C[N@@H+]3CCC[C@@H]4[C@H]3CCCCN4C(C)=O)CC2)cc1 ZINC000585283429 559120604 /nfs/dbraw/zinc/12/06/04/559120604.db2.gz OGKWUMGCSFVDSW-DHIUTWEWSA-N 1 0 415.578 2.892 40 10 HFCBRO CCN1CCc2cc(C[N@@H+]3C[C@H]4C(=O)Nc5ccccc5C(=O)N[C@@]4(C)C3)ccc21 ZINC000012135367 558333821 /nfs/dbraw/zinc/33/38/21/558333821.db2.gz MNQKSHAZMQTAKV-CYFREDJKSA-N 1 0 404.514 2.642 40 10 HFCBRO COc1ccc(Cl)cc1S(=O)(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000225656014 568660609 /nfs/dbraw/zinc/66/06/09/568660609.db2.gz WDSONKGPDGXRJV-UHFFFAOYSA-N 1 0 409.939 2.579 40 10 HFCBRO C[NH+]1CCN(c2ccc(CNC(=O)CSCc3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000216929224 568469291 /nfs/dbraw/zinc/46/92/91/568469291.db2.gz SYDOUOWLWYWYIK-UHFFFAOYSA-N 1 0 414.531 2.896 40 10 HFCBRO O=C(NC[C@@H]1CCC[NH2+]C1)c1cnn2c1[nH]c(CCc1cccc(Cl)c1)cc2=O ZINC000257283294 568799604 /nfs/dbraw/zinc/79/96/04/568799604.db2.gz OXROPMXTKKEKFL-OAHLLOKOSA-N 1 0 413.909 2.603 40 10 HFCBRO CCCC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCCN1CC[NH2+]CC1 ZINC000100163335 559131320 /nfs/dbraw/zinc/13/13/20/559131320.db2.gz QAGNNAQBZQGBIV-XDJHFCHBSA-N 1 0 412.563 2.568 40 10 HFCBRO O=C1C[C@@H]([NH2+]CCN2CCOCC2)C(=O)N1c1ccc(N=Nc2ccccc2)cc1 ZINC000103569227 559156384 /nfs/dbraw/zinc/15/63/84/559156384.db2.gz FCSGPOBPTKGRGB-NZXNHFJFSA-N 1 0 407.474 2.656 40 10 HFCBRO COc1ccc(NC(=S)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1OC ZINC000225776037 568673643 /nfs/dbraw/zinc/67/36/43/568673643.db2.gz HCMVCWTUMOKGKF-UHFFFAOYSA-N 1 0 400.548 2.942 40 10 HFCBRO Cc1cc(N2CCOCC2)ccc1C[NH+]1CCC2(CC1)NC(=O)c1ccccc1O2 ZINC000012117987 132354420 /nfs/dbraw/zinc/35/44/20/132354420.db2.gz RXGINJSSRISYSP-UHFFFAOYSA-N 1 0 407.514 2.946 40 10 HFCBRO C[C@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2c(O)ccc4ccccc42)C3)C[C@H](C)O1 ZINC000072347306 558944180 /nfs/dbraw/zinc/94/41/80/558944180.db2.gz XPOUFAOWDXDYMY-HOTGVXAUSA-N 1 0 420.513 2.801 40 10 HFCBRO CC[NH+]1CCN([C@H](c2nnnn2CCc2ccccc2)c2ccc(N(C)C)cc2)CC1 ZINC000020142264 560881548 /nfs/dbraw/zinc/88/15/48/560881548.db2.gz MKIJAOSWIHUTJA-QHCPKHFHSA-N 1 0 419.577 2.709 40 10 HFCBRO O=C(Nc1ccc([C@H](O)C[NH+]2CCN(c3ccc4c(c3)OCCO4)CC2)cc1)C1CC1 ZINC000019332405 558868915 /nfs/dbraw/zinc/86/89/15/558868915.db2.gz HLAHWQVCPIHEOR-OAQYLSRUSA-N 1 0 423.513 2.662 40 10 HFCBRO COc1cc(N2CCOCC2)c(OC)cc1C[N@@H+]1CC[C@@](O)(c2ccc(C)cc2)C1 ZINC000019715740 558976930 /nfs/dbraw/zinc/97/69/30/558976930.db2.gz PMFUYUSHNXUZLR-DEOSSOPVSA-N 1 0 412.530 2.942 40 10 HFCBRO Cc1ccc(O)c(C[N@@H+]2CCO[C@@](COc3cccc(Cl)c3)(CC(N)=O)C2)c1 ZINC000257321004 568810736 /nfs/dbraw/zinc/81/07/36/568810736.db2.gz VZRIFVXNFAKQBE-NRFANRHFSA-N 1 0 404.894 2.879 40 10 HFCBRO COc1ccc(C[NH+]2CCN(c3ccccc3[C@@H](O)c3nccn3C)CC2)c(O)c1 ZINC000012143365 132354932 /nfs/dbraw/zinc/35/49/32/132354932.db2.gz IUTIDVLZQHRETP-JOCHJYFZSA-N 1 0 408.502 2.538 40 10 HFCBRO C=C1[NH+]=C(SCC(=O)OCC)N[C@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000408988122 560661853 /nfs/dbraw/zinc/66/18/53/560661853.db2.gz GYLMHICUVBKIGQ-GOSISDBHSA-N 1 0 405.520 2.886 40 10 HFCBRO CC[NH+](CC)CC(=O)NN1C(=O)/C(=C\c2ccc(N(C)C)cc2)N=C1c1ccccc1 ZINC000005509423 568446985 /nfs/dbraw/zinc/44/69/85/568446985.db2.gz VXKMHJYMEVOYQK-LTGZKZEYSA-N 1 0 419.529 2.756 40 10 HFCBRO C[NH+]1CCN(c2ccc(CNS(=O)(=O)c3ccc(Br)cc3)cc2)CC1 ZINC000216941274 568469607 /nfs/dbraw/zinc/46/96/07/568469607.db2.gz KAULRUNOLUVWOC-UHFFFAOYSA-N 1 0 424.364 2.679 40 10 HFCBRO COc1ccc(S(=O)(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)c(C)c1C ZINC000223688311 568556293 /nfs/dbraw/zinc/55/62/93/568556293.db2.gz MDSRPEIGNCIJBJ-UHFFFAOYSA-N 1 0 403.548 2.542 40 10 HFCBRO COc1ccc(N2CC[NH+](C[C@H](O)COCc3ccc(F)cc3)CC2)cc1OC ZINC000020459165 568609677 /nfs/dbraw/zinc/60/96/77/568609677.db2.gz CTHKSRIDRZWRMC-FQEVSTJZSA-N 1 0 404.482 2.543 40 10 HFCBRO C[NH+]1CCN(c2ccc(NC(=S)NCc3ccc(N4CCCC4)cc3)cn2)CC1 ZINC000223952907 568564290 /nfs/dbraw/zinc/56/42/90/568564290.db2.gz HFCOTLLUUHXBHA-UHFFFAOYSA-N 1 0 410.591 2.920 40 10 HFCBRO Cc1cc2nc(C3CC[NH+](Cc4ccc(N5CCOCC5)cc4)CC3)cc(N)n2n1 ZINC000072337307 558937745 /nfs/dbraw/zinc/93/77/45/558937745.db2.gz YCPXMWGUXYYYJZ-UHFFFAOYSA-N 1 0 406.534 2.836 40 10 HFCBRO Cn1cc(-c2ccc3c(c2)O[C@H]2C[N@H+](Cc4ccccc4O)C[C@H]2N(C)C3=O)cn1 ZINC000514289009 560033454 /nfs/dbraw/zinc/03/34/54/560033454.db2.gz FCGWUJTXBPAXKX-KNQAVFIVSA-N 1 0 404.470 2.510 40 10 biogenic,in-vitro HFCBRO CCOC(=O)C1=C(O)NC(N2CCc3ccccc3C2)=[NH+][C@H]1c1ccc(N(C)C)cc1 ZINC000020636793 558396188 /nfs/dbraw/zinc/39/61/88/558396188.db2.gz IDELCLPBTHLVKP-SFTDATJTSA-N 1 0 420.513 2.517 40 10 HFCBRO Cc1nccn1Cc1ccc(C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1 ZINC000225298925 568628571 /nfs/dbraw/zinc/62/85/71/568628571.db2.gz IBQLQWQKZPAOCX-UHFFFAOYSA-N 1 0 403.530 2.922 40 10 HFCBRO C=C1[NH+]=C(SCC(=O)OCC)N[C@@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000408988124 560661945 /nfs/dbraw/zinc/66/19/45/560661945.db2.gz GYLMHICUVBKIGQ-SFHVURJKSA-N 1 0 405.520 2.886 40 10 HFCBRO COc1ccc(C2=NN(c3ccc(F)cc3)C(=O)/C2=C(/C)NN2CCN(C)CC2)cc1 ZINC000017093588 560868169 /nfs/dbraw/zinc/86/81/69/560868169.db2.gz ROFNSXOJGAWMNS-PGMHBOJBSA-N 1 0 423.492 2.611 40 10 HFCBRO COc1cc2nc3cc([N+](=O)[O-])ccc3c(NCCC[NH2+]CCO)c2cc1OC ZINC000004748028 557592324 /nfs/dbraw/zinc/59/23/24/557592324.db2.gz LTXXPFOSDRUEFC-UHFFFAOYSA-N 1 0 400.435 2.697 40 10 HFCBRO CCOC(=O)C1=C(O)NC(N2CCc3ccccc3C2)=[NH+][C@@H]1c1ccc(N(C)C)cc1 ZINC000020636781 558396177 /nfs/dbraw/zinc/39/61/77/558396177.db2.gz IDELCLPBTHLVKP-NHCUHLMSSA-N 1 0 420.513 2.517 40 10 HFCBRO O=C(CN1C(=O)C(=Cc2ccccc2Cl)SC1=S)NCCc1c[nH]cn1 ZINC000033542163 559208731 /nfs/dbraw/zinc/20/87/31/559208731.db2.gz KSAUSRSBCYFSPD-VGOFMYFVSA-N 1 0 406.920 2.623 40 10 HFCBRO COc1cc2nc3cc([N+](=O)[O-])ccc3c(NCC[NH2+]C[C@@H](C)O)c2cc1OC ZINC000006491830 557705276 /nfs/dbraw/zinc/70/52/76/557705276.db2.gz DCHWOOYFWTUIKJ-GFCCVEGCSA-N 1 0 400.435 2.696 40 10 HFCBRO CN1CCc2cc([C@@H](CNC(=O)c3ccc(F)c(F)c3)N3CC[NH+](C)CC3)ccc21 ZINC000022733769 557807634 /nfs/dbraw/zinc/80/76/34/557807634.db2.gz WDSGONXPIPDXFP-JOCHJYFZSA-N 1 0 414.500 2.676 40 10 HFCBRO COc1ccc(N2CC[NH+](C[C@@H](O)c3ccc4c(c3)CCCN4C(C)=O)CC2)cc1 ZINC000057811727 558891004 /nfs/dbraw/zinc/89/10/04/558891004.db2.gz MBUKPMGCJQMNDS-XMMPIXPASA-N 1 0 409.530 2.850 40 10 HFCBRO COc1ccc(N2CC[NH+](C[C@@H](O)COCc3ccc(F)cc3)CC2)cc1OC ZINC000020459163 568609784 /nfs/dbraw/zinc/60/97/84/568609784.db2.gz CTHKSRIDRZWRMC-HXUWFJFHSA-N 1 0 404.482 2.543 40 10 HFCBRO COc1cc(C)c(S(=O)(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)c(C)c1 ZINC000225473173 568641098 /nfs/dbraw/zinc/64/10/98/568641098.db2.gz FPSGZUWOZJDJHS-UHFFFAOYSA-N 1 0 403.548 2.542 40 10 HFCBRO COc1ccc(N2CC[NH+](C[C@@H](O)COCCOc3c(C)cccc3C)CC2)cc1 ZINC000022608900 559261954 /nfs/dbraw/zinc/26/19/54/559261954.db2.gz ULOFMMSSDWYEDX-JOCHJYFZSA-N 1 0 414.546 2.891 40 10 HFCBRO COc1ccc(NC(=S)NCc2ccc(N3CC[NH+](C)CC3)cc2)c(OC)c1 ZINC000225775984 568673494 /nfs/dbraw/zinc/67/34/94/568673494.db2.gz AQZSUPOSPVVIFK-UHFFFAOYSA-N 1 0 400.548 2.942 40 10 HFCBRO CNC(=O)c1ccc2c(c1)CCO[C@H]2CC[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000003828610 536435439 /nfs/dbraw/zinc/43/54/39/536435439.db2.gz UDLSEQDYARNKTL-QHCPKHFHSA-N 1 0 409.530 2.881 40 10 investigational HFCBRO COc1cccc(/C=C2\SC(=S)N(CCCC(=O)OCC[NH+](C)C)C2=O)c1 ZINC000005375987 557649096 /nfs/dbraw/zinc/64/90/96/557649096.db2.gz BVCVFXXEKZIZEW-SSZFMOIBSA-N 1 0 408.545 2.781 40 10 HFCBRO C[C@H]([NH2+]Cc1ccc(N2CCOCC2)c(F)c1)c1cc(=O)[nH]c(-c2ccncc2)n1 ZINC000019458477 558892680 /nfs/dbraw/zinc/89/26/80/558892680.db2.gz GXTSADQHLNFFNK-HNNXBMFYSA-N 1 0 409.465 2.658 40 10 HFCBRO COc1cc(N2CCOCC2)c(OC)cc1C[N@@H+]1CC[C@](O)(c2ccc(C)cc2)C1 ZINC000019715741 558977025 /nfs/dbraw/zinc/97/70/25/558977025.db2.gz PMFUYUSHNXUZLR-XMMPIXPASA-N 1 0 412.530 2.942 40 10 HFCBRO COc1ccc(N2CCC(O)(C[N@@H+]3CCCC[C@@H]4CN(C(C)=O)CC[C@@H]43)CC2)cc1 ZINC000585282826 559120383 /nfs/dbraw/zinc/12/03/83/559120383.db2.gz BAWPGIOPBZGJDD-OFNKIYASSA-N 1 0 415.578 2.749 40 10 HFCBRO COc1ccc(N2CC[NH+](C[C@H](O)COCCOc3c(C)cccc3C)CC2)cc1 ZINC000022608905 559261932 /nfs/dbraw/zinc/26/19/32/559261932.db2.gz ULOFMMSSDWYEDX-QFIPXVFZSA-N 1 0 414.546 2.891 40 10 HFCBRO COc1ccc(N2CCC(O)(C[N@@H+]3CCCC[C@@H]4[C@H]3CCN4C(C)=O)CC2)cc1 ZINC000585282578 559120230 /nfs/dbraw/zinc/12/02/30/559120230.db2.gz HFENOYHTCAWKLJ-FGZHOGPDSA-N 1 0 401.551 2.502 40 10 HFCBRO CC[NH+]1CCN([C@@H](c2nnnn2CCc2ccccc2)c2ccc(N(C)C)cc2)CC1 ZINC000020142267 560881601 /nfs/dbraw/zinc/88/16/01/560881601.db2.gz MKIJAOSWIHUTJA-HSZRJFAPSA-N 1 0 419.577 2.709 40 10 HFCBRO