smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC[NH+]1CCN(CCn2c(C)c(C(=O)OC(C)(C)C)c(C)c2C(=O)OCCC)CC1 ZINC000022930427 563026263 /nfs/dbraw/zinc/02/62/63/563026263.db2.gz XKXJEBNQWVJYSV-UHFFFAOYSA-N 1 1 433.593 3.431 1 30 IGEFMO C=CCN1CC[NH+](CCn2c(C)c(C(=O)OC(C)(C)C)c(C)c2C(=O)OCCC)CC1 ZINC000022930427 563026265 /nfs/dbraw/zinc/02/62/65/563026265.db2.gz XKXJEBNQWVJYSV-UHFFFAOYSA-N 1 1 433.593 3.431 1 30 IGEFMO CN1C/C(=C\c2ccco2)C(=O)[C@]2(C1)[C@@H](c1ccco1)C[N@H+](C)[C@@]21C(=O)Nc2ccccc21 ZINC000040862158 563108188 /nfs/dbraw/zinc/10/81/88/563108188.db2.gz NSKZNTIRXGNUAA-KODGJLPZSA-N 1 1 443.503 3.334 1 30 IGEFMO CN1C/C(=C\c2ccco2)C(=O)[C@]2(C1)[C@@H](c1ccco1)C[N@@H+](C)[C@@]21C(=O)Nc2ccccc21 ZINC000040862158 563108189 /nfs/dbraw/zinc/10/81/89/563108189.db2.gz NSKZNTIRXGNUAA-KODGJLPZSA-N 1 1 443.503 3.334 1 30 IGEFMO Cc1ccc2c(c1)/C(=N\NC(N)=S)C(=O)N2CCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000043058948 563117454 /nfs/dbraw/zinc/11/74/54/563117454.db2.gz RFHMMFWBTYXHEL-LGUFXXKBSA-N 1 1 438.944 3.193 1 30 IGEFMO N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[N@@H+]23)c(F)c1F ZINC000096940485 563200258 /nfs/dbraw/zinc/20/02/58/563200258.db2.gz MQZNQIJVMKULDS-NTLWEQJWSA-N 1 1 425.410 3.296 1 30 IGEFMO N#Cc1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[N@@H+]23)c(F)c1 ZINC000096940487 563200331 /nfs/dbraw/zinc/20/03/31/563200331.db2.gz UNTQYZKFKOLERZ-VMXMFDLUSA-N 1 1 425.410 3.296 1 30 IGEFMO C[N+]1(Cc2ccccc2)CCC(NC=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)CC1 ZINC000018057685 563022186 /nfs/dbraw/zinc/02/21/86/563022186.db2.gz CQKHFRBCZXHKDU-JQQLJTFCSA-O 1 1 425.553 3.098 1 30 IGEFMO Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n(CC[NH+]2CCOCC2)c1Cc1ccccc1 ZINC000038320509 563097431 /nfs/dbraw/zinc/09/74/31/563097431.db2.gz XUADSMRILXQYKS-ZHACJKMWSA-N 1 1 446.551 3.300 1 30 IGEFMO N#CC[C@@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000095581108 563187458 /nfs/dbraw/zinc/18/74/58/563187458.db2.gz YUWDSGOGENVOJO-ICSVULDUSA-N 1 1 448.611 3.336 1 30 IGEFMO N#CC[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000095581109 563187472 /nfs/dbraw/zinc/18/74/72/563187472.db2.gz YUWDSGOGENVOJO-MCSIRMTHSA-N 1 1 448.611 3.336 1 30 IGEFMO CCCCCCCCC[N@H+]1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC ZINC000036187751 563091804 /nfs/dbraw/zinc/09/18/04/563091804.db2.gz BCRHIOMGOHZPSX-SFHVURJKSA-N 1 1 439.622 3.287 1 30 IGEFMO CO[C@@H]1[C@H](OC(=O)NCC[C@@H]2CCC[N@H+]2C)CC[C@]2(CO2)[C@@H]1[C@@]1(C)O[C@@H]1CC=C(C)C ZINC000045290141 563128753 /nfs/dbraw/zinc/12/87/53/563128753.db2.gz KSWZCYVSONLSEW-PFIQWCICSA-N 1 1 436.593 3.273 1 30 IGEFMO O=C(NO)[C@H](Cc1ccccc1)C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000049942523 563140676 /nfs/dbraw/zinc/14/06/76/563140676.db2.gz KKFNCVBXPPZPPI-DEOSSOPVSA-N 1 1 443.547 3.285 1 30 IGEFMO C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)NC(=[NH2+])O[C@H](C(F)(F)F)[C@@H]1F ZINC000095601515 563192873 /nfs/dbraw/zinc/19/28/73/563192873.db2.gz UMHIFKHNODSZCU-RLFYNMQTSA-N 1 1 439.344 3.174 1 30 in-vitro IGEFMO O[C@@](Cn1cncn1)(C[NH+]1CCC(=NOCc2ccccc2)CC1)c1ccc(F)cc1F ZINC000049052882 563137044 /nfs/dbraw/zinc/13/70/44/563137044.db2.gz LENRNNRZLXKQLI-HSZRJFAPSA-N 1 1 441.482 3.113 1 30 IGEFMO C[N+]1(Cc2ccccc2)CCC(NC=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)CC1 ZINC000018057688 563022196 /nfs/dbraw/zinc/02/21/96/563022196.db2.gz CQKHFRBCZXHKDU-CROOIDNBSA-O 1 1 425.553 3.098 1 30 IGEFMO CN1CCN(/N=C/c2c3ccccc3c(/C=N/N3CC[NH+](C)CC3)c3ccccc23)CC1 ZINC000027559562 563044149 /nfs/dbraw/zinc/04/41/49/563044149.db2.gz SUBRIEUMEKYBBC-MKYUKRCKSA-N 1 1 428.584 3.156 1 30 IGEFMO O[C@](Cn1cncn1)(C[NH+]1CCC(=NOCc2ccccc2)CC1)c1ccc(F)cc1F ZINC000049052886 563137049 /nfs/dbraw/zinc/13/70/49/563137049.db2.gz LENRNNRZLXKQLI-QHCPKHFHSA-N 1 1 441.482 3.113 1 30 IGEFMO CCCCCCOc1c(C=NNC(=N)N)ccc(C=NNC(N)=[NH2+])c1OCCCCCC ZINC000042965237 563116275 /nfs/dbraw/zinc/11/62/75/563116275.db2.gz QCDIUYBDXOPTPU-DPCVLPDWSA-N 1 1 446.600 3.029 1 30 IGEFMO N#C[C@H](c1cccnc1)N1CCN(C(=O)C[NH+](Cc2ccccc2)Cc2ccccc2)CC1 ZINC000013729276 563001605 /nfs/dbraw/zinc/00/16/05/563001605.db2.gz IPEYBAPKPJSTRQ-AREMUKBSSA-N 1 1 439.563 3.493 1 30 IGEFMO C#CC[N@@H+](C)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@@H](O)C1=O ZINC000027738137 563046483 /nfs/dbraw/zinc/04/64/83/563046483.db2.gz GIKUTHXLKRPYTB-NHCUHLMSSA-N 1 1 430.957 3.455 1 30 IGEFMO C#CC[N@H+](C)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@@H](O)C1=O ZINC000027738137 563046484 /nfs/dbraw/zinc/04/64/84/563046484.db2.gz GIKUTHXLKRPYTB-NHCUHLMSSA-N 1 1 430.957 3.455 1 30 IGEFMO O=[S@@](c1ccc(Br)cc1)c1ccc(C#C[C@]2(O)C[NH+]3CCC2CC3)cc1 ZINC000028758362 563063454 /nfs/dbraw/zinc/06/34/54/563063454.db2.gz JFUUYYKWSDJLNO-LVXARBLLSA-N 1 1 430.367 3.424 1 30 IGEFMO N#Cc1ccc(CC[NH+]2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1OC1CC1 ZINC000095562057 563182570 /nfs/dbraw/zinc/18/25/70/563182570.db2.gz YVHUVIOZANOSIW-UHFFFAOYSA-N 1 1 431.536 3.173 1 30 IGEFMO C#CC[N@@H+](C)CCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4 ZINC000040940386 563113389 /nfs/dbraw/zinc/11/33/89/563113389.db2.gz GZIWJLSWFSFEMR-UHFFFAOYSA-N 1 1 445.475 3.014 1 30 IGEFMO C#CC[N@H+](C)CCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4 ZINC000040940386 563113390 /nfs/dbraw/zinc/11/33/90/563113390.db2.gz GZIWJLSWFSFEMR-UHFFFAOYSA-N 1 1 445.475 3.014 1 30 IGEFMO CO[NH+]=C(NCc1ccc(C(C)(C)C)cc1)NCc1ccc(NS(C)(=O)=O)c(F)c1 ZINC000013672942 563000132 /nfs/dbraw/zinc/00/01/32/563000132.db2.gz FKAUZBOALFPAAG-UHFFFAOYSA-N 1 1 436.553 3.292 1 30 IGEFMO CCOC(=O)[C@H]1[C@@H]2CC[C@H](C[C@H]1OS(=O)(=O)c1cccc3c1cccc3N(C)C)[N@H+]2C ZINC000026837813 563037428 /nfs/dbraw/zinc/03/74/28/563037428.db2.gz NPCOJAZHFIITJO-BTIFBSDPSA-N 1 1 446.569 3.026 1 30 IGEFMO Cc1c(Cc2ccccc2)nc(-c2cccc(/C=C/C(=O)NO)c2)n1CC[NH+]1CCOCC1 ZINC000049089412 581092606 /nfs/dbraw/zinc/09/26/06/581092606.db2.gz RGDLRSRILADNDQ-ZHACJKMWSA-N 1 1 446.551 3.300 1 30 IGEFMO Cc1cc(COc2ccc(NC(=O)[C@H]3C[N@@H+](C)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000013587728 562995818 /nfs/dbraw/zinc/99/58/18/562995818.db2.gz XXYKPFAJBJFQQP-VXKWHMMOSA-N 1 1 448.523 3.134 1 30 IGEFMO O=[S@](c1ccc(Br)cc1)c1ccc(C#C[C@@]2(O)C[NH+]3CCC2CC3)cc1 ZINC000028758371 563063461 /nfs/dbraw/zinc/06/34/61/563063461.db2.gz JFUUYYKWSDJLNO-QFQXNSOFSA-N 1 1 430.367 3.424 1 30 IGEFMO CC[C@@H]1C[N@H+](CCNC(=O)c2ccc(C#CC(C)(C)O)cc2)Cc2cc(OC)ccc2O1 ZINC000012079775 562980799 /nfs/dbraw/zinc/98/07/99/562980799.db2.gz IHYGCUCTPUGPDJ-JOCHJYFZSA-N 1 1 436.552 3.221 1 30 IGEFMO CC[C@@H]1C[N@@H+](CCNC(=O)c2ccc(C#CC(C)(C)O)cc2)Cc2cc(OC)ccc2O1 ZINC000012079775 562980800 /nfs/dbraw/zinc/98/08/00/562980800.db2.gz IHYGCUCTPUGPDJ-JOCHJYFZSA-N 1 1 436.552 3.221 1 30 IGEFMO Cc1cn2cc(C(=O)N3CC[NH+](C)CC3)cc2c(C#Cc2cccc(C(F)(F)F)c2)n1 ZINC000029125015 563074183 /nfs/dbraw/zinc/07/41/83/563074183.db2.gz STCYQGMPJYRSFX-UHFFFAOYSA-N 1 1 426.442 3.449 1 30 IGEFMO C[NH+](C)CCNc1nc([N-]N=Cc2nccn2Cc2ccc(F)cc2)[nH+]c2ccccc21 ZINC000084709887 563177238 /nfs/dbraw/zinc/17/72/38/563177238.db2.gz OUZIJFXYGQAFOZ-JFLMPSFJSA-N 1 1 432.507 3.433 1 30 IGEFMO CCOC(=O)[C@@H]1C[C@@]23C[N@@H+](C)C[C@@H](CCC4=C2[C@@H]1CC4=O)[C@@]31CC[C@](CC)(OC)OC1 ZINC000084726418 563178222 /nfs/dbraw/zinc/17/82/22/563178222.db2.gz YJVZDJRKHRBYPE-MHIGJHPRSA-N 1 1 431.573 3.346 1 30 IGEFMO CCOC(=O)[C@@H]1C[C@@]23C[N@@H+](C)C[C@@H](CCC4=C2[C@@H]1CC4=O)[C@]31CC[C@](CC)(OC)OC1 ZINC000084726413 563178242 /nfs/dbraw/zinc/17/82/42/563178242.db2.gz YJVZDJRKHRBYPE-GRWYKSGNSA-N 1 1 431.573 3.346 1 30 IGEFMO CCOC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3ccc(C[NH+]4CCOCC4)cc3)c2C)C1=O ZINC000095590151 563189839 /nfs/dbraw/zinc/18/98/39/563189839.db2.gz AHIVWYKJOBQSDJ-HZHRSRAPSA-N 1 1 449.551 3.277 1 30 IGEFMO NC(=[NH2+])NCCC[C@H](NCc1ccc2ccccc2c1)C(=O)NCc1c[nH]c2ccccc12 ZINC000013440189 562986259 /nfs/dbraw/zinc/98/62/59/562986259.db2.gz PKLUWFADRRIBQE-DEOSSOPVSA-N 1 1 442.567 3.149 1 30 IGEFMO Cc1cnc2c(c3ncnc(N4CC[NH+](CCc5ccc(F)c(F)c5)CC4)c3n2C)c1C#N ZINC000028528608 563057270 /nfs/dbraw/zinc/05/72/70/563057270.db2.gz ONPULHKJGOILHF-UHFFFAOYSA-N 1 1 447.493 3.340 1 30 IGEFMO O=[S@](c1ccc(Br)cc1)c1ccc(C#C[C@]2(O)C[NH+]3CCC2CC3)cc1 ZINC000028758368 563063457 /nfs/dbraw/zinc/06/34/57/563063457.db2.gz JFUUYYKWSDJLNO-HFZDXXHNSA-N 1 1 430.367 3.424 1 30 IGEFMO O=C1C(=Cc2cccc(F)c2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000040709779 563106041 /nfs/dbraw/zinc/10/60/41/563106041.db2.gz JTLUOQLFUGTSII-IBTVHQIVSA-N 1 1 447.506 3.358 1 30 IGEFMO CCO[C@@]1(CC)CC[C@]2(CO1)[C@H]1C[N@@H+](C)C[C@@]23C[C@@H](C(=O)OC)[C@H]2CC(=O)C(=C23)CC1 ZINC000084726430 563178188 /nfs/dbraw/zinc/17/81/88/563178188.db2.gz ZFSSBWPJSMFMQB-MHIGJHPRSA-N 1 1 431.573 3.346 1 30 IGEFMO Cc1c(-c2ccccc2)nc(-c2cccc(/C=C/C(=O)NO)c2)n1CC[NH+]1CCOCC1 ZINC000049073254 581092486 /nfs/dbraw/zinc/09/24/86/581092486.db2.gz ARMZVBSGMUBKGW-ZHACJKMWSA-N 1 1 432.524 3.376 1 30 IGEFMO Cn1c2nccc(C#N)c2c2ncnc(N3CC[NH+](CCc4ccc(F)c(F)c4)CC3)c21 ZINC000013559681 562993986 /nfs/dbraw/zinc/99/39/86/562993986.db2.gz IMOXPKLBVPNSID-UHFFFAOYSA-N 1 1 433.466 3.031 1 30 IGEFMO COc1cccc2c(C(=O)N[C@H](C#N)Cc3ccccc3)c(C)n(CC[NH+]3CCOCC3)c21 ZINC000013817375 563009557 /nfs/dbraw/zinc/00/95/57/563009557.db2.gz QPIQUWXGCQPIHY-NRFANRHFSA-N 1 1 446.551 3.155 1 30 IGEFMO Cc1ccc2c(cccc2OCC[NH+]2CCN(CN3C=Cc4cc(O)ccc4O3)CC2)n1 ZINC000028475955 563055733 /nfs/dbraw/zinc/05/57/33/563055733.db2.gz QEBCPSVFPDGMJX-UHFFFAOYSA-N 1 1 432.524 3.041 1 30 IGEFMO O=C1C(=Cc2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@@H]1O5 ZINC000036269741 563092397 /nfs/dbraw/zinc/09/23/97/563092397.db2.gz WXOUFNFMPVMGFZ-NMMXZYNTSA-N 1 1 429.516 3.219 3 30 IGEFMO CO[C@@H]1[C@H](OC(=O)NCC[C@H]2CCC[N@H+]2C)CC[C@]2(CO2)[C@@H]1[C@@]1(C)O[C@@H]1CC=C(C)C ZINC000045290144 563128733 /nfs/dbraw/zinc/12/87/33/563128733.db2.gz KSWZCYVSONLSEW-IBYXJFIJSA-N 1 1 436.593 3.273 1 30 IGEFMO N#Cc1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[N@@H+]23)cc1F ZINC000096940486 563200315 /nfs/dbraw/zinc/20/03/15/563200315.db2.gz UITNKVFJZVLEBB-TUFLPTIASA-N 1 1 425.410 3.296 1 30 IGEFMO CCCCCCCCC[N@H+]1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC ZINC000014254359 563014464 /nfs/dbraw/zinc/01/44/64/563014464.db2.gz BCRHIOMGOHZPSX-GOSISDBHSA-N 1 1 439.622 3.287 1 30 IGEFMO O=C1C(=Cc2ccccc2F)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000040802653 563106875 /nfs/dbraw/zinc/10/68/75/563106875.db2.gz WVHLCFNQDOEASH-XSFLKHCWSA-N 1 1 447.506 3.358 1 30 IGEFMO N#C[C@@H](c1cccnc1)N1CCN(C(=O)C[NH+](Cc2ccccc2)Cc2ccccc2)CC1 ZINC000013729273 563001650 /nfs/dbraw/zinc/00/16/50/563001650.db2.gz IPEYBAPKPJSTRQ-SANMLTNESA-N 1 1 439.563 3.493 1 30 IGEFMO C#CC[N@@H+](C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@@H](O)C1=O ZINC000027738132 563046464 /nfs/dbraw/zinc/04/64/64/563046464.db2.gz GIKUTHXLKRPYTB-RTWAWAEBSA-N 1 1 430.957 3.455 1 30 IGEFMO C#CC[N@H+](C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@@H](O)C1=O ZINC000027738132 563046465 /nfs/dbraw/zinc/04/64/65/563046465.db2.gz GIKUTHXLKRPYTB-RTWAWAEBSA-N 1 1 430.957 3.455 1 30 IGEFMO C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)NC(=[NH2+])O[C@@H](C(F)(F)F)[C@@H]1F ZINC000095601469 563192807 /nfs/dbraw/zinc/19/28/07/563192807.db2.gz UMHIFKHNODSZCU-HDMKZQKVSA-N 1 1 439.344 3.174 1 30 in-vitro IGEFMO O=C1C(=Cc2ccc(F)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000027413606 563041972 /nfs/dbraw/zinc/04/19/72/563041972.db2.gz AWAQOPSDMCQZAA-XSFLKHCWSA-N 1 1 447.506 3.358 1 30 IGEFMO C[C@H]1CCC[N@H+]1CCCOc1ccc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2=O)cc1 ZINC000028870317 563067474 /nfs/dbraw/zinc/06/74/74/563067474.db2.gz JLSJGHSBQQCGOK-FQEVSTJZSA-N 1 1 446.551 3.300 1 30 IGEFMO O=[S@@](c1ccc(Br)cc1)c1ccc(C#C[C@@]2(O)C[NH+]3CCC2CC3)cc1 ZINC000028758365 563063484 /nfs/dbraw/zinc/06/34/84/563063484.db2.gz JFUUYYKWSDJLNO-RLWLMLJZSA-N 1 1 430.367 3.424 1 30 IGEFMO Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n(CC[NH+]2CCOCC2)c1-c1ccccc1 ZINC000049088928 563138083 /nfs/dbraw/zinc/13/80/83/563138083.db2.gz YDXGMLLFQVDZPT-ZHACJKMWSA-N 1 1 432.524 3.376 1 30 IGEFMO N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(=[NH2+])N3)c2)nc1 ZINC000095602098 563193023 /nfs/dbraw/zinc/19/30/23/563193023.db2.gz QCMXWFUAVCHHIA-MAUKXSAKSA-N 1 1 439.344 3.175 1 30 in-vitro IGEFMO CC[C@H]1C[N@H+](CCNC(=O)c2ccc(C#CC(C)(C)O)cc2)Cc2cc(OC)ccc2O1 ZINC000012079776 562980754 /nfs/dbraw/zinc/98/07/54/562980754.db2.gz IHYGCUCTPUGPDJ-QFIPXVFZSA-N 1 1 436.552 3.221 1 30 IGEFMO CC[C@H]1C[N@@H+](CCNC(=O)c2ccc(C#CC(C)(C)O)cc2)Cc2cc(OC)ccc2O1 ZINC000012079776 562980756 /nfs/dbraw/zinc/98/07/56/562980756.db2.gz IHYGCUCTPUGPDJ-QFIPXVFZSA-N 1 1 436.552 3.221 1 30 IGEFMO Cc1cc(OCC2(CO[NH+]=C(N)N)CC2)cc(C(=O)N(Cc2ccoc2)CC2CC2)c1 ZINC000027199271 563040628 /nfs/dbraw/zinc/04/06/28/563040628.db2.gz QTACJWRHXKUMLS-UHFFFAOYSA-N 1 1 426.517 3.004 1 30 IGEFMO Cc1cc(COc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)NO)CCC[N@H+]3C)cc2)c2ccccc2n1 ZINC000003817994 562938728 /nfs/dbraw/zinc/93/87/28/562938728.db2.gz RJSKOAOWDAMMHR-GMAHTHKFSA-N 1 1 448.523 3.277 1 30 in-vivo IGEFMO Cc1cc(COc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)NO)CCC[N@@H+]3C)cc2)c2ccccc2n1 ZINC000003817994 562938729 /nfs/dbraw/zinc/93/87/29/562938729.db2.gz RJSKOAOWDAMMHR-GMAHTHKFSA-N 1 1 448.523 3.277 1 30 in-vivo IGEFMO O=C1C(=Cc2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@@H]1O5 ZINC000008036017 562949082 /nfs/dbraw/zinc/94/90/82/562949082.db2.gz WXOUFNFMPVMGFZ-DWGGKOJLSA-N 1 1 429.516 3.219 1 30 IGEFMO Cc1cc(C#N)c2c3ncnc(N4CC[NH+](CCc5ccc(F)c(F)c5)CC4)c3n(C)c2n1 ZINC000013559682 562994002 /nfs/dbraw/zinc/99/40/02/562994002.db2.gz MECOLUCWZLXWNX-UHFFFAOYSA-N 1 1 447.493 3.340 1 30 IGEFMO O=C1C(=Cc2ccc(F)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000013652307 562999346 /nfs/dbraw/zinc/99/93/46/562999346.db2.gz AWAQOPSDMCQZAA-PMDSDZCYSA-N 1 1 447.506 3.358 1 30 IGEFMO O=C(NO)[C@@H](Cc1ccccc1)C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000049942524 563140743 /nfs/dbraw/zinc/14/07/43/563140743.db2.gz KKFNCVBXPPZPPI-XMMPIXPASA-N 1 1 443.547 3.285 1 30 IGEFMO Cc1cc(COc2ccc(NC(=O)[C@H]3[C@H](C(=O)NO)CCC[N@H+]3C)cc2)c2ccccc2n1 ZINC000000595346 562918393 /nfs/dbraw/zinc/91/83/93/562918393.db2.gz RJSKOAOWDAMMHR-FYYLOGMGSA-N 1 1 448.523 3.277 1 30 in-vivo IGEFMO Cc1cc(COc2ccc(NC(=O)[C@H]3[C@H](C(=O)NO)CCC[N@@H+]3C)cc2)c2ccccc2n1 ZINC000000595346 562918395 /nfs/dbraw/zinc/91/83/95/562918395.db2.gz RJSKOAOWDAMMHR-FYYLOGMGSA-N 1 1 448.523 3.277 1 30 in-vivo IGEFMO C#CC[N@@H+](C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@H](O)C1=O ZINC000040718865 563106024 /nfs/dbraw/zinc/10/60/24/563106024.db2.gz GIKUTHXLKRPYTB-SFTDATJTSA-N 1 1 430.957 3.455 1 30 IGEFMO C#CC[N@H+](C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@H](O)C1=O ZINC000040718865 563106026 /nfs/dbraw/zinc/10/60/26/563106026.db2.gz GIKUTHXLKRPYTB-SFTDATJTSA-N 1 1 430.957 3.455 1 30 IGEFMO CO[C@H](C[C@H](CC[NH+]1CCN(CCc2ccccc2)CC1)C(=O)NO)c1ccc(F)cc1 ZINC000064526859 563154422 /nfs/dbraw/zinc/15/44/22/563154422.db2.gz JIBIPYGNBCVWPR-LADGPHEKSA-N 1 1 443.563 3.275 1 30 IGEFMO C[C@@H]1CCC[N@H+]1CCCOc1ccc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2=O)cc1 ZINC000028870290 563067484 /nfs/dbraw/zinc/06/74/84/563067484.db2.gz JLSJGHSBQQCGOK-HXUWFJFHSA-N 1 1 446.551 3.300 1 30 IGEFMO CO[C@H](C[C@H](CCN1CC[NH+](Cc2ccccc2)CC1)C(=O)NO)c1ccc(F)cc1 ZINC000064513816 563154201 /nfs/dbraw/zinc/15/42/01/563154201.db2.gz BUAQHXYXWQNBFC-JTHBVZDNSA-N 1 1 429.536 3.233 1 30 IGEFMO N#Cc1c[nH]c(C(=O)Nc2ccc(C3CC[NH+](C(CO)CO)CC3)cc2C2=CCCCC2)n1 ZINC000095578374 563186613 /nfs/dbraw/zinc/18/66/13/563186613.db2.gz IIYSPOQOLUOWON-UHFFFAOYSA-N 1 1 449.555 3.024 1 30 IGEFMO O=C1C(=Cc2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000028755894 563063367 /nfs/dbraw/zinc/06/33/67/563063367.db2.gz WXOUFNFMPVMGFZ-XEGDMQTMSA-N 1 1 429.516 3.219 1 30 in-vivo IGEFMO CN1CC[NH+](CCCN(Cc2ccccn2)C(=O)c2ccc(-c3ccc(C#N)cc3)o2)CC1 ZINC000073219536 563170406 /nfs/dbraw/zinc/17/04/06/563170406.db2.gz PJYZHQNQPJJICP-UHFFFAOYSA-N 1 1 443.551 3.493 1 30 IGEFMO C#CC[N@@H+](C)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@H](O)C1=O ZINC000040718863 563106004 /nfs/dbraw/zinc/10/60/04/563106004.db2.gz GIKUTHXLKRPYTB-LEWJYISDSA-N 1 1 430.957 3.455 1 30 IGEFMO C#CC[N@H+](C)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@H](O)C1=O ZINC000040718863 563106006 /nfs/dbraw/zinc/10/60/06/563106006.db2.gz GIKUTHXLKRPYTB-LEWJYISDSA-N 1 1 430.957 3.455 1 30 IGEFMO