smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1CCN(C(=O)[C@@H](C)N2CCC([N@@H+]3CCC[C@@H]3C(N)=O)CC2)CC1 ZINC000159425711 243200800 /nfs/dbraw/zinc/20/08/00/243200800.db2.gz DGSOJORREPIZIG-NVXWUHKLSA-N 1 0 365.522 -0.047 20 70 FBIDRO CCN1CCN(C(=O)[C@H](C)N2CCC([N@@H+]3CCC[C@@H]3C(N)=O)CC2)CC1 ZINC000159425868 535635466 /nfs/dbraw/zinc/63/54/66/535635466.db2.gz DGSOJORREPIZIG-DOTOQJQBSA-N 1 0 365.522 -0.047 20 70 FBIDRO CC(=O)N1CCN(C(=O)CCNC(=O)[C@@H]2Cc3ccccc3C[NH2+]2)CC1 ZINC000159445038 243201089 /nfs/dbraw/zinc/20/10/89/243201089.db2.gz XJWJZMNTWDEAIS-KRWDZBQOSA-N 1 0 358.442 -0.102 20 70 FBIDRO CC(=O)N1CCN(C(=O)CCNC(=O)[C@H]2Cc3ccccc3C[NH2+]2)CC1 ZINC000159445182 243198460 /nfs/dbraw/zinc/19/84/60/243198460.db2.gz XJWJZMNTWDEAIS-QGZVFWFLSA-N 1 0 358.442 -0.102 20 70 FBIDRO Cc1nc(S(=O)(=O)NCCC(=O)N2C[C@H]3CCC[C@@H](C2)[NH2+]3)cn1C ZINC000159723708 243201920 /nfs/dbraw/zinc/20/19/20/243201920.db2.gz DDWULGCDBBNMGK-BETUJISGSA-N 1 0 355.464 -0.250 20 70 FBIDRO Cn1ncc2c1ncnc2N1CCN(C(=O)C[N@@H+]2CCCC[C@@H]2CO)CC1 ZINC000159732648 484252258 /nfs/dbraw/zinc/25/22/58/484252258.db2.gz VJSYQSCJQUQRTQ-CQSZACIVSA-N 1 0 373.461 -0.141 20 70 FBIDRO Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NCCC[NH3+])CC2)cc1 ZINC000160056147 243202017 /nfs/dbraw/zinc/20/20/17/243202017.db2.gz QNKIWRQTXJPBPJ-UHFFFAOYSA-N 1 0 354.476 -0.234 20 70 FBIDRO Cn1cc(S(=O)(=O)N2CCC[C@H]([NH+]3CCCC3)CC2)c(=O)n(C)c1=O ZINC000160128466 243201336 /nfs/dbraw/zinc/20/13/36/243201336.db2.gz UWEOVKMWFZUMAN-ZDUSSCGKSA-N 1 0 370.475 -0.277 20 70 FBIDRO Cn1cc(S(=O)(=O)N2CCC[C@@H]([NH+]3CCCC3)CC2)c(=O)n(C)c1=O ZINC000160128595 243200123 /nfs/dbraw/zinc/20/01/23/243200123.db2.gz UWEOVKMWFZUMAN-CYBMUJFWSA-N 1 0 370.475 -0.277 20 70 FBIDRO Cn1cc(S(=O)(=O)N2CCC([NH2+]CC3CC3)CC2)c(=O)n(C)c1=O ZINC000160150067 243198914 /nfs/dbraw/zinc/19/89/14/243198914.db2.gz HLWJOOBGNQWLKX-UHFFFAOYSA-N 1 0 356.448 -0.763 20 70 FBIDRO Cc1cc(C(=O)N2C[C@H]3CCC[C@@H](C2)[NH2+]3)nc2c1c(=O)n(C)c(=O)n2C ZINC000160160482 484335494 /nfs/dbraw/zinc/33/54/94/484335494.db2.gz OQKIPBQTUVKVPB-TXEJJXNPSA-N 1 0 357.414 -0.093 20 70 FBIDRO Cn1nc2n(c1=O)CCN(CC(=O)NC[C@@H](c1ccccc1)[NH+](C)C)C2 ZINC000160171482 243202125 /nfs/dbraw/zinc/20/21/25/243202125.db2.gz PNWVBXDUMVDQIJ-HNNXBMFYSA-N 1 0 358.446 -0.184 20 70 FBIDRO Cn1nc2n(c1=O)CCN(CC(=O)NC[C@H](c1ccccc1)[NH+](C)C)C2 ZINC000160171635 243198291 /nfs/dbraw/zinc/19/82/91/243198291.db2.gz PNWVBXDUMVDQIJ-OAHLLOKOSA-N 1 0 358.446 -0.184 20 70 FBIDRO C[C@H](O)C(=O)N1CCN(CC(=O)NC[C@@H](c2ccccc2)[NH+](C)C)CC1 ZINC000160183942 243201837 /nfs/dbraw/zinc/20/18/37/243201837.db2.gz PPMJSPQKZYZVHM-RDJZCZTQSA-N 1 0 362.474 -0.070 20 70 FBIDRO C[C@@H](O)C(=O)N1CCN(CC(=O)NC[C@@H](c2ccccc2)[NH+](C)C)CC1 ZINC000160184092 243199497 /nfs/dbraw/zinc/19/94/97/243199497.db2.gz PPMJSPQKZYZVHM-WBVHZDCISA-N 1 0 362.474 -0.070 20 70 FBIDRO C[C@H](O)C(=O)N1CCN(CC(=O)NC[C@H](c2ccccc2)[NH+](C)C)CC1 ZINC000160184229 243201807 /nfs/dbraw/zinc/20/18/07/243201807.db2.gz PPMJSPQKZYZVHM-DOTOQJQBSA-N 1 0 362.474 -0.070 20 70 FBIDRO C[C@@H](O)C(=O)N1CCN(CC(=O)NC[C@H](c2ccccc2)[NH+](C)C)CC1 ZINC000160184354 243202113 /nfs/dbraw/zinc/20/21/13/243202113.db2.gz PPMJSPQKZYZVHM-NVXWUHKLSA-N 1 0 362.474 -0.070 20 70 FBIDRO CN(C)S(=O)(=O)c1cc(C(=O)NCCCN2CC[NH+](C)CC2)co1 ZINC000160193849 243199939 /nfs/dbraw/zinc/19/99/39/243199939.db2.gz WQRUIKOQCOVTCG-UHFFFAOYSA-N 1 0 358.464 -0.103 20 70 FBIDRO Cn1nc(Br)c2c1ncn(CC(=O)N1CCC[C@@H]1C[NH3+])c2=O ZINC000160257387 243201672 /nfs/dbraw/zinc/20/16/72/243201672.db2.gz ROXYUFPIIGURDK-MRVPVSSYSA-N 1 0 369.223 -0.158 20 70 FBIDRO Cn1nc(Br)c2c1ncn(CC(=O)N1CCC[C@H]1C[NH3+])c2=O ZINC000160257541 243198997 /nfs/dbraw/zinc/19/89/97/243198997.db2.gz ROXYUFPIIGURDK-QMMMGPOBSA-N 1 0 369.223 -0.158 20 70 FBIDRO O=C(Cn1nc2n(c1=O)CCCCC2)NC[C@H](O)C[NH+]1CCCCC1 ZINC000160272524 243200940 /nfs/dbraw/zinc/20/09/40/243200940.db2.gz CYQUTEHHHGNUSB-AWEZNQCLSA-N 1 0 351.451 -0.266 20 70 FBIDRO O=C(Cn1nc2n(c1=O)CCCCC2)NC[C@@H](O)C[NH+]1CCCCC1 ZINC000160272640 243198623 /nfs/dbraw/zinc/19/86/23/243198623.db2.gz CYQUTEHHHGNUSB-CQSZACIVSA-N 1 0 351.451 -0.266 20 70 FBIDRO CC(C)(C)C(=O)N1CCC(C[N@@H+]2CCN3C(=O)C(=O)NC[C@@H]3C2)CC1 ZINC000160277303 534430209 /nfs/dbraw/zinc/43/02/09/534430209.db2.gz MBKTUIPQEZRLFR-CQSZACIVSA-N 1 0 350.463 -0.086 20 70 FBIDRO CC(C)(C)C(=O)N1CCC(C[N@@H+]2CCN3C(=O)C(=O)NC[C@H]3C2)CC1 ZINC000160277428 534429685 /nfs/dbraw/zinc/42/96/85/534429685.db2.gz MBKTUIPQEZRLFR-AWEZNQCLSA-N 1 0 350.463 -0.086 20 70 FBIDRO CC(C)C[N@@H+]1CCC[C@@H]1CNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000160292181 243200694 /nfs/dbraw/zinc/20/06/94/243200694.db2.gz DOWLRFVGTUNKEO-GFCCVEGCSA-N 1 0 358.464 -0.517 20 70 FBIDRO O=C([C@@H]1CC(=O)N(CCN2CCOCC2)C1)N1C[C@H]2CCC[C@@H](C1)[NH2+]2 ZINC000160418483 243201109 /nfs/dbraw/zinc/20/11/09/243201109.db2.gz ZPVSSZKIIJRJHC-OAGGEKHMSA-N 1 0 350.463 -0.480 20 70 FBIDRO CN(C)CC[NH+]1CCC(CNC(=O)c2ccnc3c(C(N)=O)cnn32)CC1 ZINC000160422619 243199428 /nfs/dbraw/zinc/19/94/28/243199428.db2.gz AFKBTNKBLQUJIS-UHFFFAOYSA-N 1 0 373.461 -0.168 20 70 FBIDRO O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)NCC1CC[NH+](CCO)CC1 ZINC000160649211 484258531 /nfs/dbraw/zinc/25/85/31/484258531.db2.gz FZTOVZYFQUNQBN-UHFFFAOYSA-N 1 0 374.441 -0.100 20 70 FBIDRO Cn1c(=O)ccn(CC(=O)NC2CC[NH+]([C@@H]3CCCC[C@@H]3O)CC2)c1=O ZINC000160680984 243198728 /nfs/dbraw/zinc/19/87/28/243198728.db2.gz PTPCDYNSNKLICS-CABCVRRESA-N 1 0 364.446 -0.569 20 70 FBIDRO Cn1c(=O)ccn(CC(=O)NC2CC[NH+]([C@H]3CCCC[C@@H]3O)CC2)c1=O ZINC000160681094 243201359 /nfs/dbraw/zinc/20/13/59/243201359.db2.gz PTPCDYNSNKLICS-GJZGRUSLSA-N 1 0 364.446 -0.569 20 70 FBIDRO Cn1c(=O)ccn(CC(=O)NC2CC[NH+]([C@@H]3CCCC[C@H]3O)CC2)c1=O ZINC000160681176 243201077 /nfs/dbraw/zinc/20/10/77/243201077.db2.gz PTPCDYNSNKLICS-HUUCEWRRSA-N 1 0 364.446 -0.569 20 70 FBIDRO Cn1c(=O)ccn(CC(=O)NC2CC[NH+]([C@H]3CCCC[C@H]3O)CC2)c1=O ZINC000160681308 243200883 /nfs/dbraw/zinc/20/08/83/243200883.db2.gz PTPCDYNSNKLICS-LSDHHAIUSA-N 1 0 364.446 -0.569 20 70 FBIDRO CC[NH2+]CC1CCN(C(=O)CNS(=O)(=O)c2cn(C)c(C)n2)CC1 ZINC000161107072 483957201 /nfs/dbraw/zinc/95/72/01/483957201.db2.gz PQCQTFQKZSDPOM-UHFFFAOYSA-N 1 0 357.480 -0.145 20 70 FBIDRO C[NH2+]C[C@H]1CCCN1C(=O)[C@H](C)NS(=O)(=O)c1c(C)nn(C)c1C ZINC000161236924 243199539 /nfs/dbraw/zinc/19/95/39/243199539.db2.gz GFBKVENCZAMAES-WCQYABFASA-N 1 0 357.480 -0.086 20 70 FBIDRO C[NH2+]C[C@H]1CCCN1C(=O)[C@@H](C)NS(=O)(=O)c1c(C)nn(C)c1C ZINC000161237053 243199987 /nfs/dbraw/zinc/19/99/87/243199987.db2.gz GFBKVENCZAMAES-DGCLKSJQSA-N 1 0 357.480 -0.086 20 70 FBIDRO C[NH2+]C[C@@H]1CCCN1C(=O)[C@H](C)NS(=O)(=O)c1c(C)nn(C)c1C ZINC000161237173 536457315 /nfs/dbraw/zinc/45/73/15/536457315.db2.gz GFBKVENCZAMAES-AAEUAGOBSA-N 1 0 357.480 -0.086 20 70 FBIDRO C[NH2+]C[C@@H]1CCCN1C(=O)[C@@H](C)NS(=O)(=O)c1c(C)nn(C)c1C ZINC000161237280 536456650 /nfs/dbraw/zinc/45/66/50/536456650.db2.gz GFBKVENCZAMAES-YPMHNXCESA-N 1 0 357.480 -0.086 20 70 FBIDRO CCN1CCN(C(=O)C[C@]2(C(=O)N3CCN(CC)CC3)CC[NH2+]C2)CC1 ZINC000161260721 535618788 /nfs/dbraw/zinc/61/87/88/535618788.db2.gz SIYTYVVSGCCWLA-LJQANCHMSA-N 1 0 365.522 -0.316 20 70 FBIDRO CCN1CCN(C(=O)C[C@@]2(C(=O)N3CCN(CC)CC3)CC[NH2+]C2)CC1 ZINC000161260819 243199403 /nfs/dbraw/zinc/19/94/03/243199403.db2.gz SIYTYVVSGCCWLA-IBGZPJMESA-N 1 0 365.522 -0.316 20 70 FBIDRO CN1CCN(S(=O)(=O)N2CCN(CCC[NH+]3CCCCC3)CC2)CC1 ZINC000161271914 484050519 /nfs/dbraw/zinc/05/05/19/484050519.db2.gz BXXBSYQLKXVXDD-UHFFFAOYSA-N 1 0 373.567 -0.028 20 70 FBIDRO O=c1[nH]c2ccc(S(=O)(=O)NCC3CC[NH+](CCO)CC3)cc2[nH]1 ZINC000161400148 484133076 /nfs/dbraw/zinc/13/30/76/484133076.db2.gz CBIRDIXKZNFMQV-UHFFFAOYSA-N 1 0 354.432 -0.161 20 70 FBIDRO O=C(NCCCN1C(=O)c2ccccc2C1=O)NCCN1CC[NH2+]CC1 ZINC000217306091 484290410 /nfs/dbraw/zinc/29/04/10/484290410.db2.gz DASSURDVZPVUNV-UHFFFAOYSA-N 1 0 359.430 -0.123 20 70 FBIDRO COC(=O)c1cnc(N2CCN3CC[NH2+]C[C@@H]3C2)c(S(=O)(=O)F)c1 ZINC001164399897 718844186 /nfs/dbraw/zinc/84/41/86/718844186.db2.gz JHRIVRZZRACPRU-LLVKDONJSA-N 1 0 358.395 -0.380 20 70 FBIDRO COC(=O)c1cnc(N2CCN3CC[NH2+]C[C@H]3C2)c(S(=O)(=O)F)c1 ZINC001164399898 718844130 /nfs/dbraw/zinc/84/41/30/718844130.db2.gz JHRIVRZZRACPRU-NSHDSACASA-N 1 0 358.395 -0.380 20 70 FBIDRO