smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCC[C@](CC)(CCCC)C(=O)[O-] ZINC000001555543 567837953 /nfs/dbraw/zinc/83/79/53/567837953.db2.gz ZMLHDQDNVVPPRP-INIZCTEOSA-N -1 0 256.430 5.408 40 30 CKEBRM CCCCCCCCc1cc(Cl)c([O-])c(Cl)c1 ZINC000001595033 567838928 /nfs/dbraw/zinc/83/89/28/567838928.db2.gz PJUWJQDQGVXGEI-UHFFFAOYSA-N -1 0 275.219 5.602 40 30 CKEBRM CCCCCCCCCCCCSC(=S)[S-] ZINC000001668341 567840577 /nfs/dbraw/zinc/84/05/77/567840577.db2.gz JGHKDVSIFPFNIJ-UHFFFAOYSA-N -1 0 278.552 5.855 40 30 CKEBRM CCCCCCCCCC1CCC(C(=O)[O-])CC1 ZINC000001673946 528122008 /nfs/dbraw/zinc/12/20/08/528122008.db2.gz ZSIQDVRFEYRRQX-UHFFFAOYSA-N -1 0 254.414 5.018 40 30 CKEBRM CCCCCCCCSC(=S)[N-]c1ccccc1 ZINC000001692462 528132521 /nfs/dbraw/zinc/13/25/21/528132521.db2.gz IGWTWEINFRRYTK-UHFFFAOYSA-N -1 0 281.490 5.477 40 30 CKEBRM CCCCCCCCCSc1ccc(C(=O)[O-])cc1 ZINC000001723528 520029305 /nfs/dbraw/zinc/02/93/05/520029305.db2.gz WPRQLJTZPKKUDJ-UHFFFAOYSA-N -1 0 280.433 5.228 40 30 CKEBRM CCCCCCCCCCSc1n[n-]c(=S)s1 ZINC000001724622 520024090 /nfs/dbraw/zinc/02/40/90/520024090.db2.gz STUOKTRFEREHEI-UHFFFAOYSA-N -1 0 290.523 5.433 40 30 CKEBRM CCCCCCCCCCOc1ccc(C(=O)[O-])c(F)c1 ZINC000002512528 528126427 /nfs/dbraw/zinc/12/64/27/528126427.db2.gz KGDJHFSYERDQGZ-UHFFFAOYSA-N -1 0 296.382 5.043 40 30 CKEBRM CCCCCCCCCCCCCCC#CC#CC(=O)[O-] ZINC000002528028 567847829 /nfs/dbraw/zinc/84/78/29/567847829.db2.gz LFKNZQNITZRUEE-UHFFFAOYSA-N -1 0 290.447 5.169 40 30 CKEBRM CCCCCCCc1ccc2cc(C(=O)[O-])ccc2c1 ZINC000002539169 567847867 /nfs/dbraw/zinc/84/78/67/567847867.db2.gz OURHICMQMQBYDD-UHFFFAOYSA-N -1 0 270.372 5.051 40 30 CKEBRM CCCCCCCCCCC#CC#CCCCCC(=O)[O-] ZINC000002567250 567848388 /nfs/dbraw/zinc/84/83/88/567848388.db2.gz STCGDIJOEZNVHP-UHFFFAOYSA-N -1 0 290.447 5.169 40 30 CKEBRM CCCCCCCCCC[C@H](C(=O)[O-])c1ccccc1 ZINC000003033136 520026076 /nfs/dbraw/zinc/02/60/76/520026076.db2.gz ARZPLMVRBAELFW-KRWDZBQOSA-N -1 0 276.420 5.386 40 30 CKEBRM CCCCCCCCCC[C@@H](C(=O)[O-])c1ccccc1 ZINC000003033137 520022963 /nfs/dbraw/zinc/02/29/63/520022963.db2.gz ARZPLMVRBAELFW-QGZVFWFLSA-N -1 0 276.420 5.386 40 30 CKEBRM CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)[O-] ZINC000004655398 169993648 /nfs/dbraw/zinc/99/36/48/169993648.db2.gz JHXAZBBVQSRKJR-BSZOFBHHSA-N -1 0 294.435 5.064 40 30 endogenous,in-man CKEBRM CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)[O-] ZINC000004655399 574412368 /nfs/dbraw/zinc/41/23/68/574412368.db2.gz LUZSWWYKKLTDHU-ZJHFMPGASA-N -1 0 294.435 5.064 40 30 endogenous,in-man CKEBRM CCCCC/C=C/C=C/C(=O)CCCCCCCC(=O)[O-] ZINC000005523704 170107985 /nfs/dbraw/zinc/10/79/85/170107985.db2.gz LUZSWWYKKLTDHU-SIGMCMEVSA-N -1 0 294.435 5.064 40 30 biogenic,in-vitro CKEBRM CSc1ccccc1N=Cc1sc2ccccc2c1[O-] ZINC000006408393 170199134 /nfs/dbraw/zinc/19/91/34/170199134.db2.gz YOEQDVYXSMDYTK-LICLKQGHSA-N -1 0 299.420 5.079 40 30 CKEBRM S=C([N-]c1ccccc1)SCc1ccc(Cl)cc1 ZINC000006514429 170208806 /nfs/dbraw/zinc/20/88/06/170208806.db2.gz KVZAZUVADQHIKW-UHFFFAOYSA-N -1 0 293.844 5.191 40 30 CKEBRM CCCCCCC/C=C\CCCCCCCCC(=O)[O-] ZINC000008034996 170315688 /nfs/dbraw/zinc/31/56/88/170315688.db2.gz QXJSBBXBKPUZAA-HJWRWDBZSA-N -1 0 282.468 6.109 40 30 CKEBRM CCc1ccc(/N=C/c2cc(Cl)c([O-])c(Cl)c2)cc1 ZINC000008084253 567860630 /nfs/dbraw/zinc/86/06/30/567860630.db2.gz VKRUDGJALVKLPT-GIJQJNRQSA-N -1 0 294.181 5.012 40 30 CKEBRM CCCCCCCCC1=C(CCCCCCCC(=O)[O-])C1 ZINC000008221051 170325353 /nfs/dbraw/zinc/32/53/53/170325353.db2.gz PQRKPYLNZGDCFH-UHFFFAOYSA-N -1 0 294.479 6.253 40 30 biogenic,in-vivo CKEBRM Cc1ccc(/N=C/c2cc(Cl)c([O-])c(Cl)c2)c(C)c1 ZINC000008368490 567078312 /nfs/dbraw/zinc/07/83/12/567078312.db2.gz MIVMIIKIBGSFTQ-QGMBQPNBSA-N -1 0 294.181 5.066 40 30 CKEBRM CCCCCC#CC/C=C\CCCCCCCC(=O)[O-] ZINC000013512399 170557367 /nfs/dbraw/zinc/55/73/67/170557367.db2.gz SAOSKFBYQJLQOS-KTKRTIGZSA-N -1 0 278.436 5.332 40 30 in-vitro CKEBRM CCCCCC/C=C\C=C/CCCCCCCC(=O)[O-] ZINC000013949537 566962492 /nfs/dbraw/zinc/96/24/92/566962492.db2.gz JBYXPOFIGCOSSB-QRLRYFCNSA-N -1 0 280.452 5.885 40 30 CKEBRM CCCCCC/C=C\C=C\CCCCCCCC(=O)[O-] ZINC000013949539 170612596 /nfs/dbraw/zinc/61/25/96/170612596.db2.gz JBYXPOFIGCOSSB-UQGDGPGGSA-N -1 0 280.452 5.885 40 30 endogenous,in-man CKEBRM CCCCC/C=C\C=C/C(=O)CCCCCCCC(=O)[O-] ZINC000027643508 567951225 /nfs/dbraw/zinc/95/12/25/567951225.db2.gz LUZSWWYKKLTDHU-ZYCNLYSJSA-N -1 0 294.435 5.064 40 30 biogenic,in-vitro CKEBRM CCCCCCCC[C@H](C)CCCCCCCCC(=O)[O-] ZINC000030731523 567884656 /nfs/dbraw/zinc/88/46/56/567884656.db2.gz BEOUGZFCUMNGOU-SFHVURJKSA-N -1 0 298.511 6.579 40 30 in-man,metabolite CKEBRM CCCCC/C=C/C=C\C(=O)CCCCCCCC(=O)[O-] ZINC000031155585 567179104 /nfs/dbraw/zinc/17/91/04/567179104.db2.gz LUZSWWYKKLTDHU-SQKGQWCESA-N -1 0 294.435 5.064 40 30 biogenic,in-vitro CKEBRM CCCCCCC(=O)/C=C\CCCCCCCCC(=O)[O-] ZINC000031778287 567885283 /nfs/dbraw/zinc/88/52/83/567885283.db2.gz HOGGRKZIIRPLLG-QINSGFPZSA-N -1 0 296.451 5.288 40 30 CKEBRM CCCCCCC(=O)/C=C/CCCCCCCCC(=O)[O-] ZINC000031778290 171647423 /nfs/dbraw/zinc/64/74/23/171647423.db2.gz HOGGRKZIIRPLLG-NTCAYCPXSA-N -1 0 296.451 5.288 40 30 CKEBRM CCCCCCCCCCC/C=C/CCCCC(=O)[O-] ZINC000032787113 560089117 /nfs/dbraw/zinc/08/91/17/560089117.db2.gz CNVZJPUDSLNTQU-OUKQBFOZSA-N -1 0 282.468 6.109 40 30 biogenic,in-vitro CKEBRM CCCCCCCCCCCCCCCC(=O)CC(=O)[O-] ZINC000032838991 171754525 /nfs/dbraw/zinc/75/45/25/171754525.db2.gz YQGGUZWHNVQJMF-UHFFFAOYSA-N -1 0 298.467 5.512 40 30 endogenous,in-man CKEBRM CCCCCCCC[C@@H]1C[C@@H]1CCCCCCCC(=O)[O-] ZINC000042765010 174868676 /nfs/dbraw/zinc/86/86/76/174868676.db2.gz PDXZQLDUVAKMBQ-MSOLQXFVSA-N -1 0 296.495 6.188 40 30 in-vitro CKEBRM CCCCCCCCCCCC#CCCCCC(=O)[O-] ZINC000044359479 175167336 /nfs/dbraw/zinc/16/73/36/175167336.db2.gz GVZXZHWIIXHZOB-UHFFFAOYSA-N -1 0 280.452 5.556 40 30 in-vitro CKEBRM CCCCCCCCCCCCCCC/C=C/C(=O)[O-] ZINC000059359373 519987520 /nfs/dbraw/zinc/98/75/20/519987520.db2.gz LKOVPWSSZFDYPG-WUKNDPDISA-N -1 0 282.468 6.109 40 30 biogenic,in-vitro CKEBRM CCCCCCCCCCCCCCC[C@H](C)C(=O)[O-] ZINC000059518910 567896539 /nfs/dbraw/zinc/89/65/39/567896539.db2.gz IZUAKSAWRVFBPE-KRWDZBQOSA-N -1 0 284.484 6.188 40 30 in-vitro CKEBRM CCCCCCCCCCCCCCC/C=C\C(=O)[O-] ZINC000062238191 519987874 /nfs/dbraw/zinc/98/78/74/519987874.db2.gz LKOVPWSSZFDYPG-MSUUIHNZSA-N -1 0 282.468 6.109 40 30 in-vitro CKEBRM CCCCCCCCCCCCCCCC(=O)[S-] ZINC000064539401 567898081 /nfs/dbraw/zinc/89/80/81/567898081.db2.gz KPUXJBYSYFEKKB-UHFFFAOYSA-N -1 0 272.498 5.924 40 30 in-vitro CKEBRM C=C(/C=C/C=C\C/C=C\CC)CCCCCCCC(=O)[O-] ZINC000064859078 570335326 /nfs/dbraw/zinc/33/53/26/570335326.db2.gz HSQXJCSNKNLEQX-RUDXKNGCSA-N -1 0 290.447 5.827 40 30 in-vitro CKEBRM CCCCCCCCCC(=O)CCC/C=C\C=C\C(=O)[O-] ZINC000067902546 567197017 /nfs/dbraw/zinc/19/70/17/567197017.db2.gz MECYDNMVWUSMSU-YTLDOUCOSA-N -1 0 294.435 5.064 40 30 biogenic,in-vitro CKEBRM CCCCCCCCCCCC[C@H](O)/C=C/CCC(=O)[O-] ZINC000067911444 520014159 /nfs/dbraw/zinc/01/41/59/520014159.db2.gz SCZSILIHRULXII-VMEIHUARSA-N -1 0 298.467 5.079 40 30 biogenic,in-vitro CKEBRM CCCCCCCCCCCC[C@@H](O)/C=C/CCC(=O)[O-] ZINC000067911446 567196660 /nfs/dbraw/zinc/19/66/60/567196660.db2.gz SCZSILIHRULXII-OKACTXMXSA-N -1 0 298.467 5.079 40 30 biogenic,in-vitro CKEBRM CCCCCCC/C=C/CCCCCCCCC(=O)[O-] ZINC000070556176 175984399 /nfs/dbraw/zinc/98/43/99/175984399.db2.gz QXJSBBXBKPUZAA-CMDGGOBGSA-N -1 0 282.468 6.109 40 30 biogenic,in-vitro CKEBRM CCCCCC/C=C\C#CCCCCCCCC(=O)[O-] ZINC000085545067 179093289 /nfs/dbraw/zinc/09/32/89/179093289.db2.gz VENIIVIRETXKSV-FPLPWBNLSA-N -1 0 278.436 5.332 40 30 CKEBRM CCCCCCCCC/C=C\C/C=C\CCCC(=O)[O-] ZINC000085592116 179100279 /nfs/dbraw/zinc/10/02/79/179100279.db2.gz UQQPKQIHIFHHKO-XVTLYKPTSA-N -1 0 280.452 5.885 40 30 CKEBRM CCCCCCCCC/C=C\CCCCC(=O)[O-] ZINC000085617707 179104119 /nfs/dbraw/zinc/10/41/19/179104119.db2.gz NNNVXFKZMRGJPM-KHPPLWFESA-N -1 0 254.414 5.328 40 30 in-vitro CKEBRM CCCCCCCCCCCC/C=C\CC(=O)[O-] ZINC000085836513 179183606 /nfs/dbraw/zinc/18/36/06/179183606.db2.gz PCBKWKNYISJGPJ-YPKPFQOOSA-N -1 0 254.414 5.328 40 30 endogenous,in-man CKEBRM C#CCCCCCC/C=C\CCCCCCCC(=O)[O-] ZINC000090628244 180016582 /nfs/dbraw/zinc/01/65/82/180016582.db2.gz GUWNXWGQBCLLBN-KTKRTIGZSA-N -1 0 278.436 5.332 40 30 in-vitro CKEBRM CCCCCC/C=C/CCCCCCCCC(=O)[O-] ZINC000096023470 185066584 /nfs/dbraw/zinc/06/65/84/185066584.db2.gz GDTXICBNEOEPAZ-BQYQJAHWSA-N -1 0 268.441 5.718 40 30 in-vitro CKEBRM CCCCCCCC/C=C/CCCCCCCCC(=O)[O-] ZINC000096023473 185066624 /nfs/dbraw/zinc/06/66/24/185066624.db2.gz BBOWBNGUEWHNQZ-MDZDMXLPSA-N -1 0 296.495 6.499 40 30 in-vitro CKEBRM CCCCCCCCCCCCC[C@H](C)C(=O)[O-] ZINC000100036487 185702387 /nfs/dbraw/zinc/70/23/87/185702387.db2.gz XEFOHUNTIRSZAC-HNNXBMFYSA-N -1 0 256.430 5.408 40 30 CKEBRM CCCCCCCCCCCCC[C@@H](C)C(=O)[O-] ZINC000100036493 185702731 /nfs/dbraw/zinc/70/27/31/185702731.db2.gz XEFOHUNTIRSZAC-OAHLLOKOSA-N -1 0 256.430 5.408 40 30 CKEBRM CCCCCCCC[C@@H](C)CCCCCCCCC(=O)[O-] ZINC000100091616 566952317 /nfs/dbraw/zinc/95/23/17/566952317.db2.gz BEOUGZFCUMNGOU-GOSISDBHSA-N -1 0 298.511 6.579 40 30 in-man,metabolite CKEBRM CCCCCCCCC[C@@H](CCCCCCC)C(=O)[O-] ZINC000100113710 567050301 /nfs/dbraw/zinc/05/03/01/567050301.db2.gz YLZIMEJTDZWVJG-QGZVFWFLSA-N -1 0 284.484 6.188 40 30 CKEBRM CCCCCCCCC[C@H](CCCCCCC)C(=O)[O-] ZINC000100113714 567050469 /nfs/dbraw/zinc/05/04/69/567050469.db2.gz YLZIMEJTDZWVJG-KRWDZBQOSA-N -1 0 284.484 6.188 40 30 CKEBRM CCCCCCC/C=C/C=C/CCCCCCC(=O)[O-] ZINC000100165874 567912278 /nfs/dbraw/zinc/91/22/78/567912278.db2.gz QJKCKUNKNNYJNS-BNFZFUHLSA-N -1 0 280.452 5.885 40 30 CKEBRM CCCCCCCC(CCCCCCC)C(=O)[O-] ZINC000100295472 567912669 /nfs/dbraw/zinc/91/26/69/567912669.db2.gz QMTHILFALDMACK-UHFFFAOYSA-N -1 0 256.430 5.408 40 30 CKEBRM CCCCCCC[C@H]1O[C@H]1CCCCCCCCC(=O)[O-] ZINC000100297324 567912616 /nfs/dbraw/zinc/91/26/16/567912616.db2.gz HPQKQYUHTBMKOE-SJORKVTESA-N -1 0 298.467 5.320 40 30 CKEBRM CCCCCCC[C@@H]1O[C@H]1CCCCCCCCC(=O)[O-] ZINC000100297330 185710949 /nfs/dbraw/zinc/71/09/49/185710949.db2.gz HPQKQYUHTBMKOE-IRXDYDNUSA-N -1 0 298.467 5.320 40 30 CKEBRM CCCCCCC[C@H]1O[C@@H]1CCCCCCCCC(=O)[O-] ZINC000100297335 567912695 /nfs/dbraw/zinc/91/26/95/567912695.db2.gz HPQKQYUHTBMKOE-IAGOWNOFSA-N -1 0 298.467 5.320 40 30 CKEBRM CCCCCCC[C@@H]1O[C@@H]1CCCCCCCCC(=O)[O-] ZINC000100297338 185711667 /nfs/dbraw/zinc/71/16/67/185711667.db2.gz HPQKQYUHTBMKOE-DLBZAZTESA-N -1 0 298.467 5.320 40 30 CKEBRM CCCCCCCC[C@@](CC)(CCCC)C(=O)[O-] ZINC000100297907 567912615 /nfs/dbraw/zinc/91/26/15/567912615.db2.gz ZMLHDQDNVVPPRP-MRXNPFEDSA-N -1 0 256.430 5.408 40 30 CKEBRM CCCCCCCCCCCC/C=C/CC(=O)[O-] ZINC000100303853 570266747 /nfs/dbraw/zinc/26/67/47/570266747.db2.gz PCBKWKNYISJGPJ-BUHFOSPRSA-N -1 0 254.414 5.328 40 30 CKEBRM CCCCCCCCC/C=C\CCCCCCC(=O)[O-] ZINC000100500391 519974698 /nfs/dbraw/zinc/97/46/98/519974698.db2.gz WRIDQFICGBMAFQ-KHPPLWFESA-N -1 0 282.468 6.109 40 30 CKEBRM CCCCCCCCCCCCS/C=C/C(=O)[O-] ZINC000101657824 570345118 /nfs/dbraw/zinc/34/51/18/570345118.db2.gz OSIFKZVUOUNBGL-WYMLVPIESA-N -1 0 272.454 5.239 40 30 CKEBRM CCCCCCCCCCCCCCCCNC(=O)[O-] ZINC000104042737 567915741 /nfs/dbraw/zinc/91/57/41/567915741.db2.gz NDCHRBWMPJFJPY-UHFFFAOYSA-N -1 0 285.472 5.735 40 30 CKEBRM C=C(CCCCCCCCCCCCCCCC)C(=O)[O-] ZINC000104155798 567073186 /nfs/dbraw/zinc/07/31/86/567073186.db2.gz RKQDHVGICBPMIZ-UHFFFAOYSA-N -1 0 296.495 6.499 40 30 CKEBRM C=C(CSCCCCCCCCCCCC)C(=O)[O-] ZINC000104235488 567916587 /nfs/dbraw/zinc/91/65/87/567916587.db2.gz OEJAHVVRIXICAW-UHFFFAOYSA-N -1 0 286.481 5.281 40 30 CKEBRM C[C@@H]1CC(C=O)=C([O-])c2cc3ccc4ccccc4c3cc21 ZINC000104348595 567916787 /nfs/dbraw/zinc/91/67/87/567916787.db2.gz BAGKRAQIMBIVKI-PKVLTRFUSA-N -1 0 288.346 5.125 40 30 CKEBRM C[C@@H]1CC(C=O)=C([O-])c2cc3ccc4ccccc4c3cc21 ZINC000104348602 567916702 /nfs/dbraw/zinc/91/67/02/567916702.db2.gz BAGKRAQIMBIVKI-QJMZJAKPSA-N -1 0 288.346 5.125 40 30 CKEBRM C[C@H]1CC(C=O)=C([O-])c2cc3ccc4ccccc4c3cc21 ZINC000104348607 567916741 /nfs/dbraw/zinc/91/67/41/567916741.db2.gz BAGKRAQIMBIVKI-YGRGUWMTSA-N -1 0 288.346 5.125 40 30 CKEBRM C[C@H]1CC(C=O)=C([O-])c2cc3ccc4ccccc4c3cc21 ZINC000104348613 567916683 /nfs/dbraw/zinc/91/66/83/567916683.db2.gz BAGKRAQIMBIVKI-CMHHUMAZSA-N -1 0 288.346 5.125 40 30 CKEBRM CCCCCCCCCCCCOCCCCC(=O)[O-] ZINC000107698213 186186372 /nfs/dbraw/zinc/18/63/72/186186372.db2.gz LNINALVHKHKUFA-UHFFFAOYSA-N -1 0 286.456 5.179 40 30 CKEBRM C#C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] ZINC000299817128 200881816 /nfs/dbraw/zinc/88/18/16/200881816.db2.gz FCLMKCFLVGHPHY-JLNKQSITSA-N -1 0 298.426 5.216 40 30 in-vitro CKEBRM Cc1cccc(/N=C/c2cc(Cl)c([O-])c(Cl)c2)c1C ZINC000409199034 261147530 /nfs/dbraw/zinc/14/75/30/261147530.db2.gz BALNOKJQWZSNGM-QGMBQPNBSA-N -1 0 294.181 5.066 40 30 CKEBRM Cc1ccc(/N=C/c2cc(Cl)c([O-])c(Cl)c2)cc1C ZINC000409215325 567934864 /nfs/dbraw/zinc/93/48/64/567934864.db2.gz XPOSKYJNVICYIF-QGMBQPNBSA-N -1 0 294.181 5.066 40 30 CKEBRM