smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c2c(=O)[nH]1 ZINC000001540998 562922639 /nfs/dbraw/zinc/92/26/39/562922639.db2.gz WBXPDJSOTKVWSJ-ZDUSSCGKSA-N -2 0 427.417 0.666 50 0 fda ICAARL Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1 ZINC000001587572 555704504 /nfs/dbraw/zinc/70/45/04/555704504.db2.gz TVZGACDUOSZQKY-GFCCVEGCSA-N -2 0 440.420 0.244 50 0 world ICAARL Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)c2c(=O)[nH]1 ZINC000001851132 555720589 /nfs/dbraw/zinc/72/05/89/555720589.db2.gz WBXPDJSOTKVWSJ-CYBMUJFWSA-N -2 0 427.417 0.666 50 0 world ICAARL Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1 ZINC000002036915 555728197 /nfs/dbraw/zinc/72/81/97/555728197.db2.gz TVZGACDUOSZQKY-LBPRGKRZSA-N -2 0 440.420 0.244 50 0 world ICAARL CC(=O)Nc1ccc(S(=O)(=O)[N-][N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 ZINC000002060541 555731682 /nfs/dbraw/zinc/73/16/82/555731682.db2.gz UXYNPGCLVWVWFQ-UHFFFAOYSA-N -2 0 426.476 0.775 50 0 ICAARL O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2ccccc2)[C@H](O)[C@@H]1O ZINC000002097407 562925776 /nfs/dbraw/zinc/92/57/76/562925776.db2.gz DWVANBHPEPSMOV-LSCFUAHRSA-N -2 0 437.349 0.167 50 0 biogenic ICAARL O=C([O-])CN1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)N(CC(=O)[O-])C4=O)cc2C1=O ZINC000002276608 555764714 /nfs/dbraw/zinc/76/47/14/555764714.db2.gz OYHJULDETGJGTB-UHFFFAOYSA-N -2 0 436.332 0.279 50 0 ICAARL O=C([O-])CN(CCN(CC(=O)[O-])c1ccc(S(=O)(=O)[O-])c2ccccc21)CC(=O)[O-] ZINC000002900666 555860630 /nfs/dbraw/zinc/86/06/30/555860630.db2.gz HUCTWCMKDVBWMH-UHFFFAOYSA-N -4 0 440.430 0.449 50 0 ICAARL COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)[N-]c2cc(C(N)=O)cc(C(N)=O)c2)c1OC ZINC000003423533 556815188 /nfs/dbraw/zinc/81/51/88/556815188.db2.gz OAPLOUDWZNHEIC-ONEGZZNKSA-N -2 0 449.441 0.800 50 0 ICAARL Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2 ZINC000004228265 555977779 /nfs/dbraw/zinc/97/77/79/555977779.db2.gz OZRNSSUDZOLUSN-LBPRGKRZSA-N -2 0 443.420 0.010 50 0 endogenous,in-man ICAARL Cc1c(CCO[P@@](=O)([O-])OP(=O)([O-])[O-])sc[n+]1Cc1cnc(C)nc1N ZINC000008215517 556152908 /nfs/dbraw/zinc/15/29/08/556152908.db2.gz AYEKOFBPNLCAJY-UHFFFAOYSA-O -2 0 425.320 0.842 50 0 endogenous,world ICAARL Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH]1 ZINC000008577218 291316094 /nfs/dbraw/zinc/31/60/94/291316094.db2.gz OVBPIULPVIDEAO-LBPRGKRZSA-N -2 0 441.404 0.368 50 0 endogenous,fda ICAARL Nc1nc2ncc(CNc3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH]1 ZINC000008585850 562950110 /nfs/dbraw/zinc/95/01/10/562950110.db2.gz OVBPIULPVIDEAO-GFCCVEGCSA-N -2 0 441.404 0.368 50 0 biogenic,in-vitro ICAARL O=C([O-])c1nc2c(C(=O)[O-])c(C(=O)[O-])[nH]c3c(C(=O)[O-])c(C(=O)[O-])nc(c1C(=O)[O-])c23 ZINC000008715379 569471074 /nfs/dbraw/zinc/47/10/74/569471074.db2.gz JSEPCIDNYRHARR-UHFFFAOYSA-N -6 0 433.241 0.300 50 0 ICAARL COc1cccc(-n2c(O)c3[n-][n-]c(C(=O)CN4C(=O)c5ccccc5C4=O)c-3c2=O)c1 ZINC000009289132 562969029 /nfs/dbraw/zinc/96/90/29/562969029.db2.gz VTMLAOFAUGAJEH-SJLPKXTDSA-N -2 0 432.392 0.378 50 0 ICAARL O=C([O-])[C@H]1O[C@@H](Oc2cc([O-])c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000013543704 291317092 /nfs/dbraw/zinc/31/70/92/291317092.db2.gz JBFOLLJCGUCDQP-ZFORQUDYSA-N -2 0 446.364 0.142 50 0 biogenic,in-vivo ICAARL COc1cc([O-])c(C(=O)c2cc(S(=O)(=O)[O-])c(OC)cc2[O-])cc1S(=O)(=O)[O-] ZINC000015020596 556488073 /nfs/dbraw/zinc/48/80/73/556488073.db2.gz UYZZHENGTKPYMN-UHFFFAOYSA-N -4 0 434.400 0.839 50 0 ICAARL O=C(CCN1C(=O)c2ccccc2C1=O)c1[n-][n-]c2c(O)n(-c3ccc(F)cc3)c(=O)c1-2 ZINC000016037084 556577747 /nfs/dbraw/zinc/57/77/47/556577747.db2.gz NJLQKZGFWDXJTL-AEFFLSMTSA-N -2 0 434.383 0.898 50 0 ICAARL O=C(CCN1C(=O)c2ccccc2C1=O)c1[n-][n-]c2c(O)n(-c3cccc(F)c3)c(=O)c1-2 ZINC000016037099 556577735 /nfs/dbraw/zinc/57/77/35/556577735.db2.gz IXVXQKGSBRMVIB-AEFFLSMTSA-N -2 0 434.383 0.898 50 0 ICAARL Cc1ccc(-n2c(O)c3[n-][n-]c(C(=O)CN4C(=O)c5ccccc5C4=O)c-3c2=O)c(C)c1 ZINC000018037685 557231873 /nfs/dbraw/zinc/23/18/73/557231873.db2.gz ZSGYXRBIKPTTQR-MJGOQNOKSA-N -2 0 430.420 0.986 50 0 ICAARL COc1ccccc1-n1c(O)c2[n-][n-]c(C(=O)CN3C(=O)c4ccccc4C3=O)c-2c1=O ZINC000018127763 557242064 /nfs/dbraw/zinc/24/20/64/557242064.db2.gz XRYUHFWFOGRCSK-AEFFLSMTSA-N -2 0 432.392 0.378 50 0 ICAARL COc1cccc(-n2c(O)c3[n-][n-]c(C(=O)CN4C(=O)c5ccccc5C4=O)c-3c2=O)c1 ZINC000018156806 557244602 /nfs/dbraw/zinc/24/46/02/557244602.db2.gz VTMLAOFAUGAJEH-FUHWJXTLSA-N -2 0 432.392 0.378 50 0 ICAARL COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCN(S(C)(=O)=O)CC1)cn2CC(=O)[O-] ZINC000036357838 569084857 /nfs/dbraw/zinc/08/48/57/569084857.db2.gz NGCCYOLYHOYTMO-KRWDZBQOSA-N -2 0 425.463 0.437 50 0 ICAARL COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CCN(S(C)(=O)=O)CC1)cn2CC(=O)[O-] ZINC000036357839 569084823 /nfs/dbraw/zinc/08/48/23/569084823.db2.gz NGCCYOLYHOYTMO-QGZVFWFLSA-N -2 0 425.463 0.437 50 0 ICAARL Cn1cc([C@@H](C(=O)[O-])N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2cc(C(=O)[O-])ccc21 ZINC000036357871 569084874 /nfs/dbraw/zinc/08/48/74/569084874.db2.gz CPPYWLRJWARROA-KDOFPFPSSA-N -2 0 435.502 0.807 50 0 ICAARL Cn1cc([C@H](C(=O)[O-])N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2cc(C(=O)[O-])ccc21 ZINC000036357872 569084839 /nfs/dbraw/zinc/08/48/39/569084839.db2.gz CPPYWLRJWARROA-RDTXWAMCSA-N -2 0 435.502 0.807 50 0 ICAARL Cn1cc([C@@H](C(=O)[O-])N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2cc(C(=O)[O-])ccc21 ZINC000036357873 569084891 /nfs/dbraw/zinc/08/48/91/569084891.db2.gz CPPYWLRJWARROA-KSSFIOAISA-N -2 0 435.502 0.807 50 0 ICAARL Cn1cc([C@H](C(=O)[O-])N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2cc(C(=O)[O-])ccc21 ZINC000036357874 569084844 /nfs/dbraw/zinc/08/48/44/569084844.db2.gz CPPYWLRJWARROA-KBXCAEBGSA-N -2 0 435.502 0.807 50 0 ICAARL O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2ccccc21 ZINC000036358630 569085303 /nfs/dbraw/zinc/08/53/03/569085303.db2.gz HCRVMOPEPCCSFT-KUHUBIRLSA-N -2 0 435.502 0.656 50 0 ICAARL O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2ccccc21 ZINC000036358631 569085256 /nfs/dbraw/zinc/08/52/56/569085256.db2.gz HCRVMOPEPCCSFT-AUUYWEPGSA-N -2 0 435.502 0.656 50 0 ICAARL O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2ccccc21 ZINC000036358632 569085300 /nfs/dbraw/zinc/08/53/00/569085300.db2.gz HCRVMOPEPCCSFT-LIRRHRJNSA-N -2 0 435.502 0.656 50 0 ICAARL O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2ccccc21 ZINC000036358633 569085264 /nfs/dbraw/zinc/08/52/64/569085264.db2.gz HCRVMOPEPCCSFT-IFXJQAMLSA-N -2 0 435.502 0.656 50 0 ICAARL Cn1cc([C@@H](C(=O)[O-])N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2ccc(C(=O)[O-])cc21 ZINC000036359537 569086460 /nfs/dbraw/zinc/08/64/60/569086460.db2.gz NPDDGZVNJAQQKZ-KDOFPFPSSA-N -2 0 435.502 0.807 50 0 ICAARL Cn1cc([C@H](C(=O)[O-])N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2ccc(C(=O)[O-])cc21 ZINC000036359538 569086377 /nfs/dbraw/zinc/08/63/77/569086377.db2.gz NPDDGZVNJAQQKZ-RDTXWAMCSA-N -2 0 435.502 0.807 50 0 ICAARL Cn1cc([C@@H](C(=O)[O-])N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2ccc(C(=O)[O-])cc21 ZINC000036359539 569086445 /nfs/dbraw/zinc/08/64/45/569086445.db2.gz NPDDGZVNJAQQKZ-KSSFIOAISA-N -2 0 435.502 0.807 50 0 ICAARL Cn1cc([C@H](C(=O)[O-])N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2ccc(C(=O)[O-])cc21 ZINC000036359540 569086394 /nfs/dbraw/zinc/08/63/94/569086394.db2.gz NPDDGZVNJAQQKZ-KBXCAEBGSA-N -2 0 435.502 0.807 50 0 ICAARL CS(=O)(=O)N1CCN([C@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(F)ccc23)CC1 ZINC000036366613 569087287 /nfs/dbraw/zinc/08/72/87/569087287.db2.gz VRVCDQIHUMQPDK-KRWDZBQOSA-N -2 0 427.454 0.958 50 0 ICAARL CS(=O)(=O)N1CCN([C@@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(F)ccc23)CC1 ZINC000036366615 569087241 /nfs/dbraw/zinc/08/72/41/569087241.db2.gz VRVCDQIHUMQPDK-QGZVFWFLSA-N -2 0 427.454 0.958 50 0 ICAARL COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCN(S(C)(=O)=O)CC1)cn2CCC(=O)[O-] ZINC000036366731 569087256 /nfs/dbraw/zinc/08/72/56/569087256.db2.gz HDSLDFSSUAWEJE-SFHVURJKSA-N -2 0 439.490 0.828 50 0 ICAARL COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CCN(S(C)(=O)=O)CC1)cn2CCC(=O)[O-] ZINC000036366732 569087239 /nfs/dbraw/zinc/08/72/39/569087239.db2.gz HDSLDFSSUAWEJE-GOSISDBHSA-N -2 0 439.490 0.828 50 0 ICAARL Cn1c2ccccc2c([C@@H](C(=O)[O-])N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c1C(=O)[O-] ZINC000040267670 569497472 /nfs/dbraw/zinc/49/74/72/569497472.db2.gz BAVVFWVBQSRDGO-ACJLOTCBSA-N -2 0 435.502 0.807 50 0 ICAARL Cn1c2ccccc2c([C@H](C(=O)[O-])N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c1C(=O)[O-] ZINC000040267671 569497493 /nfs/dbraw/zinc/49/74/93/569497493.db2.gz BAVVFWVBQSRDGO-FZKQIMNGSA-N -2 0 435.502 0.807 50 0 ICAARL Cn1c2ccccc2c([C@@H](C(=O)[O-])N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1C(=O)[O-] ZINC000040267672 569497484 /nfs/dbraw/zinc/49/74/84/569497484.db2.gz BAVVFWVBQSRDGO-UGSOOPFHSA-N -2 0 435.502 0.807 50 0 ICAARL Cn1c2ccccc2c([C@H](C(=O)[O-])N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1C(=O)[O-] ZINC000040267673 569497478 /nfs/dbraw/zinc/49/74/78/569497478.db2.gz BAVVFWVBQSRDGO-SCLBCKFNSA-N -2 0 435.502 0.807 50 0 ICAARL O=C([O-])CCOCCOCCOCCOCCOCCOCCOCCC(=O)[O-] ZINC000071257127 556879455 /nfs/dbraw/zinc/87/94/55/556879455.db2.gz AYUREXAVZVVOJM-UHFFFAOYSA-N -2 0 426.459 0.052 50 0 ICAARL Cc1nc(N2CCOCC2)sc1C(=O)N[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000072272772 557326760 /nfs/dbraw/zinc/32/67/60/557326760.db2.gz RJVDSFSHWUIMEP-UHFFFAOYSA-N -2 0 444.466 0.749 50 0 ICAARL O=C([O-])[C@@H]1O[C@H](Oc2cc([O-])c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@H](O)[C@H]1O ZINC000085487691 291316748 /nfs/dbraw/zinc/31/67/48/291316748.db2.gz JBFOLLJCGUCDQP-YRIDSSQKSA-N -2 0 446.364 0.142 50 0 biogenic,in-vitro ICAARL Cn1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nncs3)cc2)cc1C(N)=O ZINC000089749964 527290663 /nfs/dbraw/zinc/29/06/63/527290663.db2.gz PTBHRWSQPDLUOB-UHFFFAOYSA-N -2 0 442.504 0.577 50 0 ICAARL COc1ccc(S(=O)(=O)[N-]c2nc3ncccn3n2)c([N-]S(=O)(=O)C(F)F)c1 ZINC000095977819 569377728 /nfs/dbraw/zinc/37/77/28/569377728.db2.gz YGQDDZCWFZIARO-UHFFFAOYSA-N -2 0 434.406 0.898 50 0 ICAARL O=C1[N-]C(=O)C(O)(c2c([O-])c3ccccc3n(Cc3ccccc3Cl)c2=O)C(=O)N1 ZINC000100197813 557247024 /nfs/dbraw/zinc/24/70/24/557247024.db2.gz OKBGJLYQXYHDMF-UHFFFAOYSA-N -2 0 427.800 0.962 50 0 ICAARL COc1cccc(-n2c(O)c3[n-][n-]c(C(=O)CN4C(=O)c5ccccc5C4=O)c-3c2=O)c1 ZINC000100492825 557410802 /nfs/dbraw/zinc/41/08/02/557410802.db2.gz VTMLAOFAUGAJEH-WMZOPIPTSA-N -2 0 432.392 0.378 50 0 ICAARL COc1cccc(-n2c(O)c3[n-][n-]c(C(=O)CN4C(=O)c5ccccc5C4=O)c-3c2=O)c1 ZINC000100492830 557410866 /nfs/dbraw/zinc/41/08/66/557410866.db2.gz VTMLAOFAUGAJEH-AEFFLSMTSA-N -2 0 432.392 0.378 50 0 ICAARL O=c1nc2n(c([O-])c1[C@@H](c1ccncc1)c1c([O-])nc3n(c1=O)CCS3)CCS2 ZINC000100712159 556656543 /nfs/dbraw/zinc/65/65/43/556656543.db2.gz SSETTZBWRHJJHY-JTQLQIEISA-N -2 0 429.483 0.998 50 0 ICAARL O=c1nc2n(c([O-])c1[C@H](c1ccncc1)c1c([O-])nc3n(c1=O)CCS3)CCS2 ZINC000100712161 556656646 /nfs/dbraw/zinc/65/66/46/556656646.db2.gz SSETTZBWRHJJHY-SNVBAGLBSA-N -2 0 429.483 0.998 50 0 ICAARL COC(=O)c1[n-]n(N=O)c2c(O)n(-c3ccc(I)cc3)c(=O)c1-2 ZINC000100999919 557212068 /nfs/dbraw/zinc/21/20/68/557212068.db2.gz HNRJXKSXBFVSLS-PSASIEDQSA-N -2 0 428.142 0.675 50 0 ICAARL COC(=O)c1[n-]n(N=O)c2c(O)n(-c3ccc(I)cc3)c(=O)c1-2 ZINC000100999923 557212138 /nfs/dbraw/zinc/21/21/38/557212138.db2.gz HNRJXKSXBFVSLS-SCZZXKLOSA-N -2 0 428.142 0.675 50 0 ICAARL CC(C)(C)OC(=O)NC(COCCC(=O)[O-])(COCCC(=O)[O-])COCCC(=O)[O-] ZINC000169044596 569258951 /nfs/dbraw/zinc/25/89/51/569258951.db2.gz HQGKLKLCVCUKPV-UHFFFAOYSA-N -3 0 437.442 0.724 50 0 ICAARL O=C([O-])CC[C@@H](NC(=O)CCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000216760074 569431935 /nfs/dbraw/zinc/43/19/35/569431935.db2.gz WKJNVENKBZGLCX-TXEJJXNPSA-N -4 0 432.426 0.195 50 0 ICAARL O=C([O-])CC[C@H](NC(=O)CCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000216760119 569431914 /nfs/dbraw/zinc/43/19/14/569431914.db2.gz WKJNVENKBZGLCX-RYUDHWBXSA-N -4 0 432.426 0.195 50 0 ICAARL O=C([O-])CC[C@@H](NC(=O)CCCCCCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000216760162 569431889 /nfs/dbraw/zinc/43/18/89/569431889.db2.gz WKJNVENKBZGLCX-VXGBXAGGSA-N -4 0 432.426 0.195 50 0 ICAARL Cn1c2nc(N=NC(CCC(=O)[O-])C(=O)[O-])n(CCc3ccccc3)c2c(=O)n(C)c1=O ZINC000252458631 568922929 /nfs/dbraw/zinc/92/29/29/568922929.db2.gz YFYQJHXTBVAPCS-UHFFFAOYSA-N -2 0 442.432 0.394 50 0 ICAARL CC(C)[C@H](C(=O)[O-])N1C(=O)[C@H]2[C@@H](C1=O)C1C=CC2[C@H]2C(=O)N([C@@H](C(=O)[O-])C(C)C)C(=O)[C@H]21 ZINC000257367475 556584058 /nfs/dbraw/zinc/58/40/58/556584058.db2.gz AXVNPMZXOMDWIQ-BCBQTJJJSA-N -2 0 446.456 0.223 50 0 ICAARL CC(C)[C@H](C(=O)[O-])N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=C[C@H]2[C@H]2C(=O)N([C@H](C(=O)[O-])C(C)C)C(=O)[C@H]21 ZINC000257367476 556584162 /nfs/dbraw/zinc/58/41/62/556584162.db2.gz AXVNPMZXOMDWIQ-OYXAZORUSA-N -2 0 446.456 0.223 50 0 ICAARL CC(C)[C@H](C(=O)[O-])N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C(=O)N([C@@H](C(=O)[O-])C(C)C)C(=O)[C@H]21 ZINC000257367477 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