smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]C[C@@H]1C[NH2+][C@@H](C(=O)N[C@H](CCc2ccccc2)C(=O)Nc2cnc3ccccc3c2)C1 ZINC000026655288 563034810 /nfs/dbraw/zinc/03/48/10/563034810.db2.gz AWSUPCUWTKNXJI-SXSPYAJSSA-N 2 0 431.540 2.228 1 0 IEAFRP CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CC[N@H+](Cc2ccc(OCCC[NH+](C)C)cc2)C1 ZINC000028475200 563055739 /nfs/dbraw/zinc/05/57/39/563055739.db2.gz CWVDSPSUXSWOOC-GMAHTHKFSA-N 2 0 432.609 2.258 1 0 IEAFRP [NH3+]CCC[NH2+]CCCC[NH2+]CCCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 ZINC000040585052 563105472 /nfs/dbraw/zinc/10/54/72/563105472.db2.gz VDVALJIDMKKPHJ-UHFFFAOYSA-N 3 0 444.951 2.335 1 0 IEAFRP CCCC(=O)N[C@@H](CC1CCCCC1)C(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+] ZINC000064528052 563154666 /nfs/dbraw/zinc/15/46/66/563154666.db2.gz SWPVFHZSTTYORI-NRFANRHFSA-N 3 0 425.662 2.056 1 0 IEAFRP C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CC[N@H+](CCCc2ccccc2)C1)C1CCCCC1 ZINC000082159698 563173989 /nfs/dbraw/zinc/17/39/89/563173989.db2.gz DIEJGYBAQUPLIL-VJBMBRPKSA-N 2 0 428.621 2.483 1 0 IEAFRP Cc1cc2nc([C@@H](O)[C@@H](CCc3ccccc3)[NH2+]C[C@H](O)[C@H]([NH3+])CCC[NH3+])oc2cc1C ZINC000013587023 562995521 /nfs/dbraw/zinc/99/55/21/562995521.db2.gz DUODFAOHEFJSJH-WOOVXOMTSA-N 3 0 440.588 2.496 1 0 IEAFRP CC[NH2+]C[C@H](O)COc1ccc(C2=Cc3ccc(OC[C@@H](O)C[NH2+]CC)cc3OC2)cc1 ZINC000095605546 563194050 /nfs/dbraw/zinc/19/40/50/563194050.db2.gz NJIRUTUUGUANOB-VXKWHMMOSA-N 2 0 442.556 2.318 1 0 IEAFRP CCCC(=O)N[C@@H](Cc1ccc(O)cc1)[C@@H](O)NCCC[NH2+]CCCCCCCC[NH3+] ZINC000027651486 563045147 /nfs/dbraw/zinc/04/51/47/563045147.db2.gz JTDSKKPKSNZTHK-LADGPHEKSA-N 2 0 436.641 2.407 1 0 IEAFRP NC(=[NH2+])c1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC2CCC(C[NH3+])CC2)c1 ZINC000027763724 563047038 /nfs/dbraw/zinc/04/70/38/563047038.db2.gz MQUBTFOGHAXXQG-AJTFCVKESA-N 2 0 435.572 2.193 1 0 IEAFRP C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCC[N@H+](CCc2ccccc2)C1)C1CCCCC1 ZINC000082152375 563173382 /nfs/dbraw/zinc/17/33/82/563173382.db2.gz BLJRIUMEKILZNZ-VJBMBRPKSA-N 2 0 428.621 2.483 1 0 IEAFRP C[NH+](C)C[C@@H](O)COc1ccc(C2=Cc3ccc(OC[C@@H](O)C[NH+](C)C)cc3OC2)cc1 ZINC000095601055 563192717 /nfs/dbraw/zinc/19/27/17/563192717.db2.gz IHOIZOWOLOPNOK-YADHBBJMSA-N 2 0 442.556 2.222 1 0 IEAFRP Cc1cc2nc([C@H](O)[C@@H](CCc3ccccc3)[NH2+]C[C@@H](O)[C@H]([NH3+])CCC[NH3+])oc2cc1C ZINC000013587022 562995577 /nfs/dbraw/zinc/99/55/77/562995577.db2.gz DUODFAOHEFJSJH-QVHJCDIPSA-N 3 0 440.588 2.496 1 0 IEAFRP C[C@@H]([NH3+])C(=O)N1CCC[N@H+](CCCOc2ccc(-c3noc(C4CC4)n3)c(F)c2)CC1 ZINC000013589353 562996381 /nfs/dbraw/zinc/99/63/81/562996381.db2.gz OBKMYAMPHHPHRG-OAHLLOKOSA-N 2 0 431.512 2.404 1 0 IEAFRP CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]C[C@@H](O)[C@@H]([NH3+])Cc1ccccc1 ZINC000027523369 563042906 /nfs/dbraw/zinc/04/29/06/563042906.db2.gz BKUFAYMPSGTAGX-MYDTUXCISA-N 2 0 443.588 2.004 1 0 IEAFRP Cc1c(Cl)nc(NCc2ccc(C[NH3+])cc2)c(=O)n1CC(=O)Nc1cccc(C[NH3+])c1 ZINC000028368923 563053748 /nfs/dbraw/zinc/05/37/48/563053748.db2.gz ZMUYNOLYDZVWOL-UHFFFAOYSA-N 2 0 440.935 2.373 1 0 IEAFRP CCOC(=O)[C@@H](Oc1ccc2c(c1)CN(C(N)=[NH2+])CC2)c1ccc(O[C@H]2CC[NH2+]C2)cc1 ZINC000003951372 562939760 /nfs/dbraw/zinc/93/97/60/562939760.db2.gz OWKHETGLSIQENA-VXKWHMMOSA-N 2 0 438.528 2.362 1 0 IEAFRP O=C(Cc1ccccc1)NCCC[NH2+]CCCC[NH2+]CCCNC(=O)Cc1ccccc1 ZINC000040566765 563104957 /nfs/dbraw/zinc/10/49/57/563104957.db2.gz GWILOLFSRJJVCU-UHFFFAOYSA-N 2 0 438.616 2.444 1 0 IEAFRP CO[C@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(N)=[NH2+])cc3)[N@@H+]2C1 ZINC000096941608 563200303 /nfs/dbraw/zinc/20/03/03/563200303.db2.gz XIDVPSOTONMTDZ-SSTJLMRISA-N 2 0 436.487 2.055 1 0 IEAFRP Cc1cc2nc([C@H](O)[C@@H](CCc3ccccc3)[NH2+]C[C@H](O)[C@H]([NH3+])CCC[NH3+])oc2cc1C ZINC000013587024 562995552 /nfs/dbraw/zinc/99/55/52/562995552.db2.gz DUODFAOHEFJSJH-ZBJYJBBSSA-N 3 0 440.588 2.496 1 0 IEAFRP CCCC(=O)N[C@H](Cc1ccc(O)cc1)[C@@H](O)NCCC[NH2+]CCCCCCCC[NH3+] ZINC000027651489 563045141 /nfs/dbraw/zinc/04/51/41/563045141.db2.gz JTDSKKPKSNZTHK-ISKFKSNPSA-N 2 0 436.641 2.407 1 0 IEAFRP C[NH+](C)CCn1c(=O)c2ccc3c4c(nn3CC[NH+]3CCCC3)-c3ccccc3-n(c1=O)c42 ZINC000027757962 563046873 /nfs/dbraw/zinc/04/68/73/563046873.db2.gz ILFZVLNGAYCIMZ-UHFFFAOYSA-N 2 0 444.539 2.140 1 0 IEAFRP NC(=[NH2+])c1cccc(C(=O)N[C@@H](C(=O)N2CCN(c3cc[nH+]cc3)CC2)c2ccccc2)c1 ZINC000027763614 563047026 /nfs/dbraw/zinc/04/70/26/563047026.db2.gz FNTOJBJUDKELHS-JOCHJYFZSA-N 2 0 442.523 2.186 1 0 IEAFRP C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCC[N@H+](CCc2c[nH]c3ccccc23)C1)C(C)(C)C ZINC000082154379 563173453 /nfs/dbraw/zinc/17/34/53/563173453.db2.gz YUXKBKWDURSUJP-LQBOVUBWSA-N 2 0 441.620 2.430 1 0 IEAFRP COc1ccc2c(c1)[nH]c1c2C2(C[NH+](CC3CCCC3)C2)CN(C(=O)C[NH+](C)C)[C@@H]1CO ZINC000095666714 563194358 /nfs/dbraw/zinc/19/43/58/563194358.db2.gz APSMZKJGTNQCRH-OAQYLSRUSA-N 2 0 440.588 2.357 1 0 IEAFRP CO[C@@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(N)=[NH2+])cc3)[N@@H+]2C1 ZINC000096941605 563200239 /nfs/dbraw/zinc/20/02/39/563200239.db2.gz XIDVPSOTONMTDZ-MJCUULBUSA-N 2 0 436.487 2.055 1 0 IEAFRP [NH3+]CCC[C@@H]([NH3+])[C@H](O)CN[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1 ZINC000013587028 562995561 /nfs/dbraw/zinc/99/55/61/562995561.db2.gz OWDXRKBOLKWJAT-GMKZXUHWSA-N 2 0 435.572 2.191 1 0 IEAFRP CC[NH+](CC)CCN(C(=O)CNC(=O)C[NH3+])c1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000027871009 563047625 /nfs/dbraw/zinc/04/76/25/563047625.db2.gz PKMKXPOSZLANSK-UHFFFAOYSA-N 2 0 444.963 2.321 1 0 IEAFRP [NH3+]CCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])Cc1ccccc1 ZINC000013553592 562992885 /nfs/dbraw/zinc/99/28/85/562992885.db2.gz WWIRSTJWBDUGLV-RTWAWAEBSA-N 2 0 428.964 2.018 1 0 IEAFRP CCOC(=O)[C@H](Oc1ccc2c(c1)CN(C(N)=[NH2+])CC2)c1ccc(O[C@H]2CC[NH2+]C2)cc1 ZINC000013782212 563006724 /nfs/dbraw/zinc/00/67/24/563006724.db2.gz OWKHETGLSIQENA-FCHUYYIVSA-N 2 0 438.528 2.362 1 0 IEAFRP [NH3+]CCC[C@@H]([NH3+])[C@@H](O)CN[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1 ZINC000013587027 562995573 /nfs/dbraw/zinc/99/55/73/562995573.db2.gz OWDXRKBOLKWJAT-JRFVFWCSSA-N 2 0 435.572 2.191 1 0 IEAFRP C[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2cc(NC(N)=[NH2+])ccc2[nH]c1[C@@H]3O5 ZINC000013809245 563008848 /nfs/dbraw/zinc/00/88/48/563008848.db2.gz YMNSASVAVCIKSU-DVNJHFJZSA-N 2 0 431.496 2.098 1 0 IEAFRP CCCC(=O)N[C@@H](Cc1ccc(O)cc1)[C@H](O)NCCC[NH2+]CCCCCCCC[NH3+] ZINC000027651493 563045183 /nfs/dbraw/zinc/04/51/83/563045183.db2.gz JTDSKKPKSNZTHK-UPVQGACJSA-N 2 0 436.641 2.407 1 0 IEAFRP C[NH+](C)CCNc1c(=O)c(=O)c1NCC=CCOc1csc(C[NH+]2CCCCC2)c1 ZINC000029479169 563081025 /nfs/dbraw/zinc/08/10/25/563081025.db2.gz XYRKQYMFQUKYDV-KDKAKKDESA-N 2 0 432.590 2.019 1 0 IEAFRP OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C[N@@H+]1CCCCCC[NH+](C1CCCCC1)C1CCCCC1 ZINC000095604400 563193731 /nfs/dbraw/zinc/19/37/31/563193731.db2.gz BRILBJHBWYHABI-UEQSERJNSA-N 2 0 426.642 2.273 1 0 IEAFRP CC[NH2+]C[C@@H](O)COc1ccc(C2=Cc3ccc(OC[C@H](O)C[NH2+]CC)cc3OC2)cc1 ZINC000095605545 563194055 /nfs/dbraw/zinc/19/40/55/563194055.db2.gz NJIRUTUUGUANOB-FGZHOGPDSA-N 2 0 442.556 2.318 1 0 IEAFRP Cc1cc(C)cc(SCc2noc(C(=O)NCC[NH+](C)C)c2C(=O)NCC[NH+](C)C)c1 ZINC000012726148 562983089 /nfs/dbraw/zinc/98/30/89/562983089.db2.gz UJALWRLNMDPCID-UHFFFAOYSA-N 2 0 447.605 2.167 3 0 IEAFRP COc1cc(C2=[NH+]CCN2)ccc1OC/C=C\COc1ccc(C2=[NH+]CCN2)cc1OC ZINC000029228081 563076937 /nfs/dbraw/zinc/07/69/37/563076937.db2.gz MYSGVUFREQWWGZ-ARJAWSKDSA-N 2 0 436.512 2.417 1 0 IEAFRP N=C1NC(N)=[NH+]C2(CCCCC2)N1OCCCCCCN1C(=O)c2ccccc2C1=O ZINC000045324564 563130914 /nfs/dbraw/zinc/13/09/14/563130914.db2.gz MQUBOQDNXIMZSS-UHFFFAOYSA-N 2 0 426.521 2.380 1 0 IEAFRP CO[C@H]1CC[N@H+]2[C@@H](c3ccc(C(N)=[NH2+])cc3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]12 ZINC000096941600 563200277 /nfs/dbraw/zinc/20/02/77/563200277.db2.gz GPGAPFXJBOTZDY-JRSUCEMESA-N 2 0 436.487 2.055 1 0 IEAFRP COc1cc(N)c(Cl)cc1C(=O)NC1CC[NH+](CC2CC[NH+](CCC[NH3+])CC2)CC1 ZINC000003919860 562939290 /nfs/dbraw/zinc/93/92/90/562939290.db2.gz DMUBQZCKFYYDBF-UHFFFAOYSA-N 3 0 438.016 2.186 1 0 IEAFRP C[NH+](C)CCCn1nc2c3c1ccc1c(=O)n(CCC[NH+](C)C)c(=O)n(c31)-c1ccccc1-2 ZINC000027757945 563046858 /nfs/dbraw/zinc/04/68/58/563046858.db2.gz HNFWKRPCVPLBKQ-UHFFFAOYSA-N 2 0 446.555 2.386 1 0 IEAFRP Cc1c(Cl)nc(NCc2cccc(C[NH3+])c2)c(=O)n1CC(=O)Nc1cccc(C[NH3+])c1 ZINC000028379135 563054067 /nfs/dbraw/zinc/05/40/67/563054067.db2.gz YBRIOBCYUFHTCF-UHFFFAOYSA-N 2 0 440.935 2.373 1 0 IEAFRP C[NH+](C)C[C@@H](O)COc1ccc2c(c1)OCC(c1ccc(OC[C@@H](O)C[NH+](C)C)cc1)=C2 ZINC000095601052 563192737 /nfs/dbraw/zinc/19/27/37/563192737.db2.gz IHOIZOWOLOPNOK-FCHUYYIVSA-N 2 0 442.556 2.222 1 0 IEAFRP CO[C@@H]1CC[N@H+]2[C@@H](c3ccc(C(N)=[NH2+])cc3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]12 ZINC000096941597 563200253 /nfs/dbraw/zinc/20/02/53/563200253.db2.gz GPGAPFXJBOTZDY-VIYGXFRKSA-N 2 0 436.487 2.055 1 0 IEAFRP [NH3+]CCc1c[nH]c2ccc(OCCNC(=O)COc3ccc4[nH]cc(CC[NH3+])c4c3)cc12 ZINC000013604976 562997134 /nfs/dbraw/zinc/99/71/34/562997134.db2.gz RMBLRCQXPCPHMK-UHFFFAOYSA-N 2 0 435.528 2.226 1 0 IEAFRP NC(=[NH2+])c1cccc(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCC(C[NH3+])CC2)c1 ZINC000027763143 563047029 /nfs/dbraw/zinc/04/70/29/563047029.db2.gz MQUBTFOGHAXXQG-OBFZPWGMSA-N 2 0 435.572 2.193 1 0 IEAFRP [NH3+]Cc1ccc(CNC(=O)[C@@H](C[NH3+])n2cccc2CNC(=O)CC2CCCCC2)cc1 ZINC000026485868 563032349 /nfs/dbraw/zinc/03/23/49/563032349.db2.gz QNDVRLNEUZRWNQ-JOCHJYFZSA-N 2 0 425.577 2.350 1 0 IEAFRP COc1cc2nc(N3CCC[N@H+](C)CC3)nc(N(C)C3CC[NH+](C)CC3)c2cc1OC ZINC000058541589 563144362 /nfs/dbraw/zinc/14/43/62/563144362.db2.gz XQYWCPUDKLVSIQ-UHFFFAOYSA-N 2 0 428.581 2.319 1 0 IEAFRP CC[NH2+]C[C@@H](O)COc1ccc2c(c1)OCC(c1ccc(OC[C@@H](O)C[NH2+]CC)cc1)=C2 ZINC000095605544 563194041 /nfs/dbraw/zinc/19/40/41/563194041.db2.gz NJIRUTUUGUANOB-FCHUYYIVSA-N 2 0 442.556 2.318 1 0 IEAFRP [NH3+]CCCCCC[NH+]1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 ZINC000022940198 563026804 /nfs/dbraw/zinc/02/68/04/563026804.db2.gz CQNPRDHSFCMGJO-UHFFFAOYSA-N 2 0 436.560 2.449 1 0 IEAFRP C[NH+](C)C[C@@H](O)COc1ccc(C2=Cc3ccc(OC[C@H](O)C[NH+](C)C)cc3OC2)cc1 ZINC000095601053 563192718 /nfs/dbraw/zinc/19/27/18/563192718.db2.gz IHOIZOWOLOPNOK-FGZHOGPDSA-N 2 0 442.556 2.222 1 0 IEAFRP C[NH+](C)C[C@H](O)COc1ccc(C2=Cc3ccc(OC[C@@H](O)C[NH+](C)C)cc3OC2)cc1 ZINC000095601054 563192721 /nfs/dbraw/zinc/19/27/21/563192721.db2.gz IHOIZOWOLOPNOK-VXKWHMMOSA-N 2 0 442.556 2.222 1 0 IEAFRP CC[NH2+]C[C@@](O)(CCCCCC[C@H](CC[C@@H]1CC[C@@H](O)[C@H](C)[NH2+]1)C[NH2+]C)CC(=O)[O-] ZINC000085488264 291331923 /nfs/dbraw/zinc/33/19/23/291331923.db2.gz AQOOPQXHROGANV-QBRBXANFSA-N 2 0 429.646 2.260 1 0 biogenic,in-vitro IEAFRP CCCC(=O)N[C@H](Cc1ccc(O)cc1)[C@H](O)NCCC[NH2+]CCCCCCCC[NH3+] ZINC000027651498 563045155 /nfs/dbraw/zinc/04/51/55/563045155.db2.gz JTDSKKPKSNZTHK-VWNXMTODSA-N 2 0 436.641 2.407 1 0 IEAFRP [NH3+]CCC[NH2+]CCN(CC[NH2+]CCC[NH3+])CC[NH2+]C1CCCCCCCCCCC1 ZINC000028244104 563052054 /nfs/dbraw/zinc/05/20/54/563052054.db2.gz UPLLXQVEGCJLBN-UHFFFAOYSA-N 5 0 426.738 2.428 1 0 IEAFRP COc1cc(C2=[NH+]CCN2)ccc1OC/C=C/COc1ccc(C2=[NH+]CCN2)cc1OC ZINC000029245179 563077159 /nfs/dbraw/zinc/07/71/59/563077159.db2.gz MYSGVUFREQWWGZ-ONEGZZNKSA-N 2 0 436.512 2.417 1 0 IEAFRP CC[NH2+]C[C@@H](O)COc1ccc(C2=Cc3ccc(OC[C@@H](O)C[NH2+]CC)cc3OC2)cc1 ZINC000095605547 563194038 /nfs/dbraw/zinc/19/40/38/563194038.db2.gz NJIRUTUUGUANOB-YADHBBJMSA-N 2 0 442.556 2.318 1 0 IEAFRP [NH3+]C[C@@H]1C[NH2+][C@@H](C(=O)N[C@H](CCc2ccccc2)C(=O)Nc2ccc3ncccc3c2)C1 ZINC000003955215 562939884 /nfs/dbraw/zinc/93/98/84/562939884.db2.gz MWHIVLDZWWNQPL-SXSPYAJSSA-N 2 0 431.540 2.228 1 0 IEAFRP Cc1cc2nc([C@@H](O)[C@@H](CCc3ccccc3)[NH2+]C[C@@H](O)[C@H]([NH3+])CCC[NH3+])oc2cc1C ZINC000013587021 562995592 /nfs/dbraw/zinc/99/55/92/562995592.db2.gz DUODFAOHEFJSJH-RKONGDRVSA-N 3 0 440.588 2.496 1 0 IEAFRP