smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CO[N-]C(=O)COCC(=O)[O-] 83099185 572194775 /nfs/dbraw/zinc/19/47/75/572194775.db2.gz SUOJNHFORIEGTD-UHFFFAOYSA-N -2 0 163.129 -1.235 20 0 AAADRL CC(=O)[N-]S(=O)(=O)[C@@H](C)C(=O)[O-] 1589149728 985465942 /nfs/dbraw/zinc/46/59/42/985465942.db2.gz BSHOPZZFQROHPQ-VKHMYHEASA-N -2 0 195.196 -1.075 20 0 AAADRL CC(=O)[N-]S(=O)(=O)[C@H](C)C(=O)[O-] 1589149723 985466175 /nfs/dbraw/zinc/46/61/75/985466175.db2.gz BSHOPZZFQROHPQ-GSVOUGTGSA-N -2 0 195.196 -1.075 20 0 AAADRL C[C@H](C(=O)[O-])C(=O)Nc1nn[n-]n1 710008353 1450051149 /nfs/dbraw/zinc/05/11/49/1450051149.db2.gz SRYLMNLQWVNKDF-REOHCLBHSA-N -2 0 185.143 -1.141 20 0 AAADRL C[C@H](NC(=O)c1cc(=O)[nH][n-]1)C(=O)[O-] 738223295 582662666 /nfs/dbraw/zinc/66/26/66/582662666.db2.gz RVUIIFCQQWOLMF-VKHMYHEASA-N -2 0 199.166 -1.548 20 0 AAADRL CN(CC(=O)NCC(=O)[O-])C(=O)[O-] 737393379 582710077 /nfs/dbraw/zinc/71/00/77/582710077.db2.gz NCKKQAWPKVYFEB-UHFFFAOYSA-N -2 0 190.155 -1.203 20 0 AAADRL C[C@@H](NC(=O)CNC(=O)[O-])C(=O)[O-] 827636942 583055443 /nfs/dbraw/zinc/05/54/43/583055443.db2.gz PIKFKPPZYZHNAE-GSVOUGTGSA-N -2 0 190.155 -1.157 20 0 AAADRL CN(CC(=O)[O-])C(=O)CNC(=O)[O-] 830691752 583068978 /nfs/dbraw/zinc/06/89/78/583068978.db2.gz CGDAQSPBITWDHG-UHFFFAOYSA-N -2 0 190.155 -1.203 20 0 AAADRL O=C([O-])CCNC(=O)CNC(=O)[O-] 833237473 583081590 /nfs/dbraw/zinc/08/15/90/583081590.db2.gz YMWIAUIJJFUOSY-UHFFFAOYSA-N -2 0 190.155 -1.155 20 0 AAADRL CCO[N-]C(=O)CNC(=O)C(=O)[O-] 844272404 583140095 /nfs/dbraw/zinc/14/00/95/583140095.db2.gz WLOOEWZKMYMVBC-UHFFFAOYSA-N -2 0 190.155 -1.745 20 0 AAADRL C[C@@H](C(=O)[O-])C(=O)[N-]S(C)(=O)=O 863951995 583313772 /nfs/dbraw/zinc/31/37/72/583313772.db2.gz GXPJGIKFXAIRLB-GSVOUGTGSA-N -2 0 195.196 -1.217 20 0 AAADRL C[C@H](C(=O)[O-])C(=O)[N-]S(C)(=O)=O 863952002 583314361 /nfs/dbraw/zinc/31/43/61/583314361.db2.gz GXPJGIKFXAIRLB-VKHMYHEASA-N -2 0 195.196 -1.217 20 0 AAADRL O=C(Nc1nn[n-]n1)[C@H]1C[C@H]1C(=O)[O-] 709776267 1443331040 /nfs/dbraw/zinc/33/10/40/1443331040.db2.gz INTOAWWIROYPDM-STHAYSLISA-N -2 0 197.154 -1.141 20 0 AAADRL O=C([O-])CC(=O)Nc1nn[n-]n1 710007780 1446974223 /nfs/dbraw/zinc/97/42/23/1446974223.db2.gz GCFVAACFVBPNIY-UHFFFAOYSA-N -2 0 171.116 -1.387 20 0 AAADRL O=C([O-])CNC(=O)c1n[nH]c(=O)[n-]1 740484721 597028850 /nfs/dbraw/zinc/02/88/50/597028850.db2.gz QEJLZTDQFWDALH-UHFFFAOYSA-N -2 0 186.127 -1.675 20 0 AAADRL C[C@@H](CNC(=O)C(=O)[O-])C(=O)[O-] 26579334 168348857 /nfs/dbraw/zinc/34/88/57/168348857.db2.gz HKLDRBWRDSQJBJ-VKHMYHEASA-N -2 0 175.140 -1.092 20 0 AAADRL C[C@H](CNC(=O)C(=O)[O-])C(=O)[O-] 26579335 168533758 /nfs/dbraw/zinc/53/37/58/168533758.db2.gz HKLDRBWRDSQJBJ-GSVOUGTGSA-N -2 0 175.140 -1.092 20 0 AAADRL O=C([O-])CCNC(=O)C(=O)[O-] 13513595 169338252 /nfs/dbraw/zinc/33/82/52/169338252.db2.gz MUEINUJSOJHERH-UHFFFAOYSA-N -2 0 161.113 -1.338 20 0 AAADRL O=C([O-])CNC(=O)COCC(=O)[O-] 4744473 169340962 /nfs/dbraw/zinc/34/09/62/169340962.db2.gz SHRQGKSEMLIWJV-UHFFFAOYSA-N -2 0 191.139 -1.712 20 0 AAADRL O=C([O-])[C@@H](O)[C@@H](F)C(=O)[O-] 6072526 169345755 /nfs/dbraw/zinc/34/57/55/169345755.db2.gz FJOQIMHGSNFURE-NCGGTJAESA-N -2 0 152.077 -1.145 20 0 AAADRL O=C1C[P@](=O)([O-])C[C@H](C(=O)[O-])N1 13556064 169383113 /nfs/dbraw/zinc/38/31/13/169383113.db2.gz FRIFTMOXVJIIHM-GSVOUGTGSA-N -2 0 193.095 -1.160 20 0 AAADRL O=C1C[P@](=O)([O-])C[C@@H](C(=O)[O-])N1 13556061 169383511 /nfs/dbraw/zinc/38/35/11/169383511.db2.gz FRIFTMOXVJIIHM-VKHMYHEASA-N -2 0 193.095 -1.160 20 0 AAADRL O=C([O-])[C@@H](F)[C@H](O)C(=O)[O-] 13545827 343036316 /nfs/dbraw/zinc/03/63/16/343036316.db2.gz FJOQIMHGSNFURE-LWMBPPNESA-N -2 0 152.077 -1.145 20 0 AAADRL O=C([O-])[C@H](O)[C@@H](F)C(=O)[O-] 39125627 343202885 /nfs/dbraw/zinc/20/28/85/343202885.db2.gz FJOQIMHGSNFURE-JCYAYHJZSA-N -2 0 152.077 -1.145 20 0 AAADRL O=C([O-])[C@H](O)[C@H](F)C(=O)[O-] 39125626 343202907 /nfs/dbraw/zinc/20/29/07/343202907.db2.gz FJOQIMHGSNFURE-NHYDCYSISA-N -2 0 152.077 -1.145 20 0 AAADRL CNc1nc([O-])c(F)c(=O)[n-]1 157685704 344111671 /nfs/dbraw/zinc/11/16/71/344111671.db2.gz HDBMBTRENWBKPY-UHFFFAOYSA-N -2 0 159.120 -1.444 20 0 AAADRL Nc1nccc(P(=O)([O-])[O-])n1 238699700 351824590 /nfs/dbraw/zinc/82/45/90/351824590.db2.gz GVDPFALIUBQQIM-UHFFFAOYSA-N -2 0 175.084 -1.138 20 0 AAADRL O=C([O-])CNC(=O)c1cc(=O)[nH][n-]1 738610374 600359685 /nfs/dbraw/zinc/35/96/85/600359685.db2.gz YAEJDYJHBVFLSF-UHFFFAOYSA-N -2 0 185.139 -1.937 20 0 AAADRL O=C([O-])CCNC(=O)c1cc(=O)[nH][n-]1 738591200 600359790 /nfs/dbraw/zinc/35/97/90/600359790.db2.gz ZSHNORJUIMYUJJ-UHFFFAOYSA-N -2 0 199.166 -1.547 20 0 AAADRL C[C@@H](NC(=O)c1cc(=O)[nH][n-]1)C(=O)[O-] 738955298 602272920 /nfs/dbraw/zinc/27/29/20/602272920.db2.gz RVUIIFCQQWOLMF-GSVOUGTGSA-N -2 0 199.166 -1.548 20 0 AAADRL COCCO[N-]C(=O)CNC(=O)[O-] 829008201 604086131 /nfs/dbraw/zinc/08/61/31/604086131.db2.gz WBPHHSZZSNSZIO-UHFFFAOYSA-N -2 0 192.171 -1.052 20 0 AAADRL O=C([O-])CNC(=O)CCNC(=O)[O-] 740483507 604367849 /nfs/dbraw/zinc/36/78/49/604367849.db2.gz JQYKTQCUFWXILC-UHFFFAOYSA-N -2 0 190.155 -1.155 20 0 AAADRL C[C@H](NC(=O)CNC(=O)[O-])C(=O)[O-] 514252317 604538211 /nfs/dbraw/zinc/53/82/11/604538211.db2.gz PIKFKPPZYZHNAE-VKHMYHEASA-N -2 0 190.155 -1.157 20 0 AAADRL O=C([O-])CNC(=O)CNC(=O)[O-] 220342580 606032340 /nfs/dbraw/zinc/03/23/40/606032340.db2.gz BOYZPEDGCUYRRC-UHFFFAOYSA-N -2 0 176.128 -1.545 20 0 AAADRL CN(CC(=O)[O-])C(=O)c1cc(=O)[nH][n-]1 737974056 573830889 /nfs/dbraw/zinc/83/08/89/573830889.db2.gz FWDHESHQONMVBG-UHFFFAOYSA-N -2 0 199.166 -1.595 20 0 AAADRL O=C([O-])C1(C(=O)[N-]OCCO)CC1 911805533 630812471 /nfs/dbraw/zinc/81/24/71/630812471.db2.gz NQQSGQHCMKLEKU-UHFFFAOYSA-N -2 0 189.167 -1.109 20 0 AAADRL CO[N-]C(=O)C(F)C(=O)[N-]OC 1331931991 1224453714 /nfs/dbraw/zinc/45/37/14/1224453714.db2.gz MRJZHXBHMWTNMP-UHFFFAOYSA-N -2 0 180.135 -1.320 20 0 AAADRL O=C([O-])C(=O)NCc1nc(=O)o[n-]1 1594828584 953959163 /nfs/dbraw/zinc/95/91/63/953959163.db2.gz RMOHCEQSDQSNLS-UHFFFAOYSA-N -2 0 187.111 -1.936 20 0 AAADRL O=C([O-])C(=O)NCc1n[nH]c(=O)[n-]1 307412390 757091350 /nfs/dbraw/zinc/09/13/50/757091350.db2.gz RDLFGISFUGGAJJ-UHFFFAOYSA-N -2 0 186.127 -2.201 20 0 AAADRL O=C([O-])CN1CCOC[C@H]1C(=O)[O-] 1118566077 757699441 /nfs/dbraw/zinc/69/94/41/757699441.db2.gz BSKONHNPAWCMGE-YFKPBYRVSA-N -2 0 189.167 -1.144 20 0 AAADRL O=C([O-])CN1CCOC[C@@H]1C(=O)[O-] 1118566076 757702738 /nfs/dbraw/zinc/70/27/38/757702738.db2.gz BSKONHNPAWCMGE-RXMQYKEDSA-N -2 0 189.167 -1.144 20 0 AAADRL C[C@H](C(=O)[O-])C(=O)[N-]OCC(N)=O 1573372127 958631358 /nfs/dbraw/zinc/63/13/58/958631358.db2.gz HTEGTXXORYUFMU-VKHMYHEASA-N -2 0 190.155 -1.760 20 0 AAADRL C[C@@H](C(=O)[O-])C(=O)[N-]OCC(N)=O 1573372126 958631701 /nfs/dbraw/zinc/63/17/01/958631701.db2.gz HTEGTXXORYUFMU-GSVOUGTGSA-N -2 0 190.155 -1.760 20 0 AAADRL O=C([O-])c1ncn(Cc2nnn[n-]2)n1 306348931 1424015740 /nfs/dbraw/zinc/01/57/40/1424015740.db2.gz TZZPFYHWULBUGN-UHFFFAOYSA-N -2 0 195.142 -1.462 20 0 AAADRL O=C([O-])C(=O)NCc1nn[n-]n1 44976765 1424016514 /nfs/dbraw/zinc/01/65/14/1424016514.db2.gz ZCKJEJOPIDEFER-UHFFFAOYSA-N -2 0 171.116 -2.100 20 0 AAADRL Cn1[n-]c(C(=O)NCC(=O)[O-])cc1=O 1574782281 969874532 /nfs/dbraw/zinc/87/45/32/969874532.db2.gz BTCHWSHJGYVBKC-UHFFFAOYSA-N -2 0 199.166 -1.060 20 0 AAADRL CC(C)(CO)O[N-]C(=O)C(=O)[O-] 1609782741 970524897 /nfs/dbraw/zinc/52/48/97/970524897.db2.gz GXLWOJAZFJQWGP-UHFFFAOYSA-N -2 0 177.156 -1.110 20 0 AAADRL CO[N-]C(=O)COCC(=O)[N-]OC 308450544 1169550511 /nfs/dbraw/zinc/55/05/11/1169550511.db2.gz DHQXYDQMDRKLET-UHFFFAOYSA-N -2 0 192.171 -1.642 20 0 AAADRL COCCO[N-]C(=O)C(=O)[O-] 1604619170 973745104 /nfs/dbraw/zinc/74/51/04/973745104.db2.gz SYLBQFRQJHTMIH-UHFFFAOYSA-N -2 0 163.129 -1.235 20 0 AAADRL CS(=O)(=O)[N-]C(=O)CCC(=O)[O-] 1331819489 1170295806 /nfs/dbraw/zinc/29/58/06/1170295806.db2.gz SAXHFMNWMKZDTR-UHFFFAOYSA-N -2 0 195.196 -1.073 20 0 AAADRL CO[N-]C(=O)CN=c1nn[n-]n1C 1333810632 1170331908 /nfs/dbraw/zinc/33/19/08/1170331908.db2.gz WIWUNOIJTAOHMN-UHFFFAOYSA-N -2 0 186.175 -2.279 20 0 AAADRL O=C([O-])CNC(=O)CCc1nnn[n-]1 1574896292 1170686032 /nfs/dbraw/zinc/68/60/32/1170686032.db2.gz SCZAQLHFZJYYFO-UHFFFAOYSA-N -2 0 199.170 -1.667 20 0 AAADRL O=C([O-])COCC(=O)[N-]OCCO 1602078241 1170778190 /nfs/dbraw/zinc/77/81/90/1170778190.db2.gz NTCKSZYPPBCLKC-UHFFFAOYSA-N -2 0 193.155 -1.872 20 0 AAADRL O=C([O-])C(=O)N1C[C@H]2[C@@H](C1)[C@@H]2C(=O)[O-] 1608530775 1170799848 /nfs/dbraw/zinc/79/98/48/1170799848.db2.gz DURJVVNKQMDWMR-SCDXWVJYSA-N -2 0 199.162 -1.140 20 0 AAADRL