smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2[NH+]2CCN(c3ncccn3)CC2)c1 ZINC000020465081 526191581 /nfs/dbraw/zinc/19/15/81/526191581.db2.gz KZKPHQTZKRWEDO-FUMNGEBKSA-N 1 2 458.519 -0.082 40 0 biogenic,in-vitro JBABLO COc1ccccc1N1CC[NH+]([C@H]2[C@@H](CNC(=O)N3CCOCC3)O[C@@H](CO)[C@H]2O)CC1 ZINC000020465502 524562519 /nfs/dbraw/zinc/56/25/19/524562519.db2.gz FXNHQLSDXAFDOX-IVAOSVALSA-N 1 2 450.536 -0.652 40 0 biogenic,in-vitro JBABLO O=S(=O)(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCN(c2ccccn2)CC1)c1cccs1 ZINC000020465619 527229747 /nfs/dbraw/zinc/22/97/47/527229747.db2.gz WMVVAEADCKBUPN-LVFSCSRESA-N 1 2 454.574 -0.267 40 0 biogenic,in-vitro JBABLO COc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2[NH+]2CCN(c3ccccn3)CC2)cc1 ZINC000020465625 525064764 /nfs/dbraw/zinc/06/47/64/525064764.db2.gz KZIYWOOHZNKWKS-XMGTWHOFSA-N 1 2 478.571 -0.320 40 0 biogenic,in-vitro JBABLO Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2[NH+]2CCN(c3ccccn3)CC2)cc1 ZINC000020465631 525578717 /nfs/dbraw/zinc/57/87/17/525578717.db2.gz JQKLSHCHNKBJSV-XMGTWHOFSA-N 1 2 462.572 -0.020 40 0 biogenic,in-vitro JBABLO OCCN(CCO)[C@@H]([C@@H](n1nnc2ccccc21)[NH+](CCO)CCO)n1nnc2ccccc21 ZINC000023469489 556073558 /nfs/dbraw/zinc/07/35/58/556073558.db2.gz TXVIJCVHQLERFX-FGZHOGPDSA-N 1 2 470.534 -0.553 40 0 JBABLO OCCN(CCO)[C@H]([C@@H](n1nnc2ccccc21)[NH+](CCO)CCO)n1nnc2ccccc21 ZINC000023469491 556073534 /nfs/dbraw/zinc/07/35/34/556073534.db2.gz TXVIJCVHQLERFX-SZPZYZBQSA-N 1 2 470.534 -0.553 40 0 JBABLO OCCN(CCO)[C@@H]([C@H](n1nnc2ccccc21)[NH+](CCO)CCO)n1nnc2ccccc21 ZINC000023469491 556073533 /nfs/dbraw/zinc/07/35/33/556073533.db2.gz TXVIJCVHQLERFX-SZPZYZBQSA-N 1 2 470.534 -0.553 40 0 JBABLO O=S1(=O)NC[C@H](O)CN(Cc2[nH]cc[nH+]2)C[C@@]2(C[C@@H](O)[C@@H](O)C2)COc2ccccc21 ZINC000108318220 569859444 /nfs/dbraw/zinc/85/94/44/569859444.db2.gz NUXQNAHQKZAZRQ-ZFCANOHDSA-N 1 2 452.533 -0.555 40 0 JBABLO C[C@@H](C(=O)NCC[NH+]1CCOCC1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O ZINC000222896497 569893838 /nfs/dbraw/zinc/89/38/38/569893838.db2.gz ZAILJXQSEYKXRC-INIZCTEOSA-N 1 2 458.556 -0.117 40 0 JBABLO C[C@H](C(=O)NCC[NH+]1CCOCC1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O ZINC000222896577 569893831 /nfs/dbraw/zinc/89/38/31/569893831.db2.gz ZAILJXQSEYKXRC-MRXNPFEDSA-N 1 2 458.556 -0.117 40 0 JBABLO COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@@H](C)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000222970375 569895751 /nfs/dbraw/zinc/89/57/51/569895751.db2.gz ZGHXTVURBDGOIN-KRWDZBQOSA-N 1 2 470.592 -0.248 40 0 JBABLO Cn1cc(C[N@H+]2C[C@@H](O)CNS(=O)(=O)c3ccccc3OC[C@@]3(C[C@@H](O)[C@@H](O)C3)C2)cn1 ZINC000253399226 570096303 /nfs/dbraw/zinc/09/63/03/570096303.db2.gz IOTACRAETPVZLI-UGNRZPKXSA-N 1 2 466.560 -0.544 40 0 JBABLO Cn1cc(C[N@@H+]2C[C@@H](O)CNS(=O)(=O)c3ccccc3OC[C@@]3(C[C@@H](O)[C@@H](O)C3)C2)cn1 ZINC000253399226 570096302 /nfs/dbraw/zinc/09/63/02/570096302.db2.gz IOTACRAETPVZLI-UGNRZPKXSA-N 1 2 466.560 -0.544 40 0 JBABLO O=S1(=O)NC[C@H](O)C[N@@H+](Cc2cncnc2)C[C@]2(C[C@@H](O)[C@@H](O)C2)COc2ccccc21 ZINC000253399993 570096429 /nfs/dbraw/zinc/09/64/29/570096429.db2.gz KIKSNHSFKWPGBU-UGNRZPKXSA-N 1 2 464.544 -0.488 40 0 JBABLO O=S1(=O)NC[C@H](O)C[N@H+](Cc2cncnc2)C[C@]2(C[C@@H](O)[C@@H](O)C2)COc2ccccc21 ZINC000253399993 570096428 /nfs/dbraw/zinc/09/64/28/570096428.db2.gz KIKSNHSFKWPGBU-UGNRZPKXSA-N 1 2 464.544 -0.488 40 0 JBABLO C[N@H+]1CCN2C(=O)c3ccccc3OCC[C@@H]3CC[C@@H](NS(C)(=O)=O)[C@@H](CNC(=O)[C@@H]2C1)O3 ZINC000253405023 570097005 /nfs/dbraw/zinc/09/70/05/570097005.db2.gz RQNZTOMZHNYTCK-ZNWBIBPKSA-N 1 2 480.587 -0.193 40 0 JBABLO C[N@@H+]1CCN2C(=O)c3ccccc3OCC[C@@H]3CC[C@@H](NS(C)(=O)=O)[C@@H](CNC(=O)[C@@H]2C1)O3 ZINC000253405023 570097004 /nfs/dbraw/zinc/09/70/04/570097004.db2.gz RQNZTOMZHNYTCK-ZNWBIBPKSA-N 1 2 480.587 -0.193 40 0 JBABLO Cn1cc[nH+]c1CN1C[C@@H](O)CNS(=O)(=O)c2ccccc2OC[C@@]2(C[C@@H](O)[C@@H](O)C2)C1 ZINC000253408837 570097407 /nfs/dbraw/zinc/09/74/07/570097407.db2.gz YUHBUQHPYWMJLN-OPOADAIRSA-N 1 2 466.560 -0.544 40 0 JBABLO CCc1[nH+]c2ccccc2n1CC(=O)N1C[C@H](O)[C@@H](n2cnc3c2n(C)c(=O)n(C)c3=O)C1 ZINC000257216798 570113205 /nfs/dbraw/zinc/11/32/05/570113205.db2.gz CWCXMNWLNADKIE-HOTGVXAUSA-N 1 2 451.487 -0.210 40 0 JBABLO C[NH+]1CCN(S(=O)(=O)c2ccc(C(=O)N3CC[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)CC3)cc2)CC1 ZINC000257240389 570120337 /nfs/dbraw/zinc/12/03/37/570120337.db2.gz HTEYMENAZBKRBO-OALUTQOASA-N 1 2 491.570 -0.277 40 0 JBABLO Cc1[nH+]c2ccccc2n1CC(=O)N1C[C@H](O)C[C@](C)(O)[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C1 ZINC000257253156 570124122 /nfs/dbraw/zinc/12/41/22/570124122.db2.gz JXUHNKQHCHZHGV-SKDDIYDISA-N 1 2 495.540 -0.323 40 0 JBABLO Cn1c2ccc(NC(=O)C[N@H+]3CC[C@@]4(CCCN4S(C)(=O)=O)[C@@H](O)C3)cc2n(C)c1=O ZINC000257254692 570124705 /nfs/dbraw/zinc/12/47/05/570124705.db2.gz KEGSERXZWYRDHX-PXNSSMCTSA-N 1 2 451.549 -0.324 40 0 JBABLO Cn1c2ccc(NC(=O)C[N@@H+]3CC[C@@]4(CCCN4S(C)(=O)=O)[C@@H](O)C3)cc2n(C)c1=O ZINC000257254692 570124704 /nfs/dbraw/zinc/12/47/04/570124704.db2.gz KEGSERXZWYRDHX-PXNSSMCTSA-N 1 2 451.549 -0.324 40 0 JBABLO Cc1cn([C@H]2CN(C(=O)c3ccc(S(=O)(=O)N4CC[NH+](C)CC4)cc3)C[C@@H]2O)c(=O)[nH]c1=O ZINC000257255823 570124918 /nfs/dbraw/zinc/12/49/18/570124918.db2.gz KJAICVRBKGZEFK-ROUUACIJSA-N 1 2 477.543 -0.749 40 0 JBABLO C[NH+]1CCN(S(=O)(=O)c2ccc(C(=O)NC[C@@]3(O)CCN(c4cnccn4)C3)cc2)CC1 ZINC000257271963 570130228 /nfs/dbraw/zinc/13/02/28/570130228.db2.gz NAMWFUWWGVSMOO-NRFANRHFSA-N 1 2 460.560 -0.216 40 0 JBABLO C[NH+]1CCN(S(=O)(=O)c2ccc(C(=O)NC[C@]3(O)CCN(c4cnccn4)C3)cc2)CC1 ZINC000257271964 570130218 /nfs/dbraw/zinc/13/02/18/570130218.db2.gz NAMWFUWWGVSMOO-OAQYLSRUSA-N 1 2 460.560 -0.216 40 0 JBABLO COc1cc(C[N@H+]2CC[C@@](O)(CNS(C)(=O)=O)[C@H](O)C2)ccc1OCCN1CCOCC1 ZINC000257321907 570145023 /nfs/dbraw/zinc/14/50/23/570145023.db2.gz WDUIDJANLSUHIW-NHCUHLMSSA-N 1 2 473.592 -0.747 40 0 JBABLO COc1cc(C[N@@H+]2CC[C@@](O)(CNS(C)(=O)=O)[C@H](O)C2)ccc1OCCN1CCOCC1 ZINC000257321907 570145022 /nfs/dbraw/zinc/14/50/22/570145022.db2.gz WDUIDJANLSUHIW-NHCUHLMSSA-N 1 2 473.592 -0.747 40 0 JBABLO Cc1[nH+]c2ccccc2n1CCC(=O)N1C[C@H](O)[C@@H](n2cnc3c2n(C)c(=O)n(C)c3=O)C1 ZINC000257322986 570145338 /nfs/dbraw/zinc/14/53/38/570145338.db2.gz WIHNKQHEGGHSIT-IRXDYDNUSA-N 1 2 451.487 -0.074 40 0 JBABLO Cc1[nH]c2cc(CCC(=O)N3C[C@H](O)[C@@H](n4cnc5c4n(C)c(=O)n(C)c5=O)C3)ccc2[nH+]1 ZINC000257339938 570150396 /nfs/dbraw/zinc/15/03/96/570150396.db2.gz ZDVLPEKSVINDIJ-IRXDYDNUSA-N 1 2 451.487 -0.005 40 0 JBABLO Cc1[nH]c2ccc(CCC(=O)N3C[C@H](O)[C@@H](n4cnc5c4n(C)c(=O)n(C)c5=O)C3)cc2[nH+]1 ZINC000257339938 570150395 /nfs/dbraw/zinc/15/03/95/570150395.db2.gz ZDVLPEKSVINDIJ-IRXDYDNUSA-N 1 2 451.487 -0.005 40 0 JBABLO COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](C)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000260726628 570155393 /nfs/dbraw/zinc/15/53/93/570155393.db2.gz ZGHXTVURBDGOIN-QGZVFWFLSA-N 1 2 470.592 -0.248 40 0 JBABLO CS(=O)(=O)N1CC[C@@]2(CCn3cc(C(=O)N4CCN(c5cccc[nH+]5)CC4)c(=O)nc32)C1 ZINC000306133337 570178363 /nfs/dbraw/zinc/17/83/63/570178363.db2.gz MIQFCSIACHJYPE-NRFANRHFSA-N 1 2 458.544 -0.093 40 0 JBABLO CS(=O)(=O)N1CC[C@]2(CCn3cc(C(=O)N4CCN(c5cccc[nH+]5)CC4)c(=O)nc32)C1 ZINC000306133338 570178373 /nfs/dbraw/zinc/17/83/73/570178373.db2.gz MIQFCSIACHJYPE-OAQYLSRUSA-N 1 2 458.544 -0.093 40 0 JBABLO O=C(COc1ccc(N2C[C@H](C(=O)NCC[NH+]3CCOCC3)CC2=O)cc1)N1CCOCC1 ZINC000408614904 569974334 /nfs/dbraw/zinc/97/43/34/569974334.db2.gz JOQODSYOFUOGJE-GOSISDBHSA-N 1 2 460.531 -0.275 40 0 JBABLO O=C(COc1ccc(N2C[C@@H](C(=O)NCC[NH+]3CCOCC3)CC2=O)cc1)N1CCOCC1 ZINC000408614905 569974314 /nfs/dbraw/zinc/97/43/14/569974314.db2.gz JOQODSYOFUOGJE-SFHVURJKSA-N 1 2 460.531 -0.275 40 0 JBABLO CC(=O)NCCC(=O)N1C[C@@H]2C[C@@H](O)C[N@H+]2C2(CN(Cc3ccc(S(C)(=O)=O)cc3)C2)C1 ZINC000514289126 560033179 /nfs/dbraw/zinc/03/31/79/560033179.db2.gz IDQBBRYPOCPOGN-RBUKOAKNSA-N 1 2 464.588 -0.552 40 0 biogenic,in-vitro JBABLO CC(=O)NCCC(=O)N1C[C@@H]2C[C@@H](O)C[N@@H+]2C2(CN(Cc3ccc(S(C)(=O)=O)cc3)C2)C1 ZINC000514289126 560033178 /nfs/dbraw/zinc/03/31/78/560033178.db2.gz IDQBBRYPOCPOGN-RBUKOAKNSA-N 1 2 464.588 -0.552 40 0 biogenic,in-vitro JBABLO COC(=O)c1cccc(C(=O)N2CC3(C2)CN(C(=O)CCNC(C)=O)C[C@@H]2C[C@@H](O)C[N@@H+]23)c1 ZINC000514290406 560029661 /nfs/dbraw/zinc/02/96/61/560029661.db2.gz YGHMUPJUWCZMHC-RBUKOAKNSA-N 1 2 458.515 -0.529 40 0 biogenic,in-vitro JBABLO COC(=O)c1cccc(C(=O)N2CC3(C2)CN(C(=O)CCNC(C)=O)C[C@@H]2C[C@@H](O)C[N@H+]23)c1 ZINC000514290406 560029658 /nfs/dbraw/zinc/02/96/58/560029658.db2.gz YGHMUPJUWCZMHC-RBUKOAKNSA-N 1 2 458.515 -0.529 40 0 biogenic,in-vitro JBABLO COC(=O)c1cccc(C(=O)N2CC3(C2)CN(C(=O)CCNC(C)=O)C[C@H]2C[C@@H](O)C[N@@H+]23)c1 ZINC000514290407 560029678 /nfs/dbraw/zinc/02/96/78/560029678.db2.gz YGHMUPJUWCZMHC-RTBURBONSA-N 1 2 458.515 -0.529 40 0 biogenic,in-vitro JBABLO COC(=O)c1cccc(C(=O)N2CC3(C2)CN(C(=O)CCNC(C)=O)C[C@H]2C[C@@H](O)C[N@H+]23)c1 ZINC000514290407 560029677 /nfs/dbraw/zinc/02/96/77/560029677.db2.gz YGHMUPJUWCZMHC-RTBURBONSA-N 1 2 458.515 -0.529 40 0 biogenic,in-vitro JBABLO CN(C)CCCN(CC(=O)CN(CCC[NH+](C)C)[C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 ZINC000575423571 1067933587 /nfs/dbraw/zinc/93/35/87/1067933587.db2.gz OPBPBIWRTDQXFM-BGYRXZFFSA-N 1 2 494.724 -0.563 40 0 JBABLO CN(C)CCCN(CC(=O)CN(CCC[NH+](C)C)[C@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 ZINC000575423571 1067933583 /nfs/dbraw/zinc/93/35/83/1067933583.db2.gz OPBPBIWRTDQXFM-BGYRXZFFSA-N 1 2 494.724 -0.563 40 0 JBABLO O=C(NC1CS(=O)(=O)C1)[C@H]1C[C@H]2OCC[C@H]2[N@@H+](Cc2ccnc(N3CCOCC3)c2)C1 ZINC000585108738 1067715358 /nfs/dbraw/zinc/71/53/58/1067715358.db2.gz QAXLVLCNJNDWBH-QXAKKESOSA-N 1 2 450.561 -0.189 40 0 JBABLO O=C(NC1CS(=O)(=O)C1)[C@H]1C[C@H]2OCC[C@H]2[N@H+](Cc2ccnc(N3CCOCC3)c2)C1 ZINC000585108738 1067715352 /nfs/dbraw/zinc/71/53/52/1067715352.db2.gz QAXLVLCNJNDWBH-QXAKKESOSA-N 1 2 450.561 -0.189 40 0 JBABLO CCOc1cc(C[N@H+]2CC[C@@](O)(CNS(C)(=O)=O)[C@H](O)C2)ccc1OCCN1CCOCC1 ZINC000585271391 1067717970 /nfs/dbraw/zinc/71/79/70/1067717970.db2.gz FMJWLLNPNJIQHH-FGZHOGPDSA-N 1 2 487.619 -0.357 40 0 JBABLO CCOc1cc(C[N@@H+]2CC[C@@](O)(CNS(C)(=O)=O)[C@H](O)C2)ccc1OCCN1CCOCC1 ZINC000585271391 1067717963 /nfs/dbraw/zinc/71/79/63/1067717963.db2.gz FMJWLLNPNJIQHH-FGZHOGPDSA-N 1 2 487.619 -0.357 40 0 JBABLO CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c1ncnc3N)CO2 ZINC000585286895 1067718913 /nfs/dbraw/zinc/71/89/13/1067718913.db2.gz WIKRLDRTXILRNJ-GSHUGGBRSA-N 1 2 497.560 -0.047 40 0 JBABLO CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c1ncnc3N)CO2 ZINC000585286895 1067718907 /nfs/dbraw/zinc/71/89/07/1067718907.db2.gz WIKRLDRTXILRNJ-GSHUGGBRSA-N 1 2 497.560 -0.047 40 0 JBABLO Cn1cc(-c2ccc3c(c2)O[C@H]2CN(C4COC4)C[C@H]2[N@@H+](C)C[C@@H](O)CNS3(=O)=O)cn1 ZINC001534612848 1068897163 /nfs/dbraw/zinc/89/71/63/1068897163.db2.gz NSGLSBUIZJQHBR-NSHGMRRFSA-N 1 2 463.560 -0.498 40 0 JBABLO Cn1cc(-c2ccc3c(c2)O[C@H]2CN(C4COC4)C[C@H]2[N@H+](C)C[C@@H](O)CNS3(=O)=O)cn1 ZINC001534612848 1068897131 /nfs/dbraw/zinc/89/71/31/1068897131.db2.gz NSGLSBUIZJQHBR-NSHGMRRFSA-N 1 2 463.560 -0.498 40 0 JBABLO