smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1CC(c2ccccc2)(c2ccccc2)OC([O-])=C1SCCc1ccccc1 ZINC000006579530 581099006 /nfs/dbraw/zinc/09/90/06/581099006.db2.gz OYOJXGMENLRLGF-UHFFFAOYSA-N -1 0 402.515 5.623 1 30 HKEFRM O=C1C[C@](CC2CCCCC2)(c2ccccc2)OC([O-])=C1SCc1ccccc1 ZINC000006580311 581099033 /nfs/dbraw/zinc/09/90/33/581099033.db2.gz OVKRRWCHHSRVPR-RUZDIDTESA-N -1 0 408.563 6.502 1 30 HKEFRM O=C1C[C@](COc2ccccc2)(c2ccccc2)OC([O-])=C1SCc1ccccc1 ZINC000006580314 581098893 /nfs/dbraw/zinc/09/88/93/581098893.db2.gz KISLNTMLSCMPHF-VWLOTQADSA-N -1 0 418.514 5.611 1 30 HKEFRM O=C1C[C@@](CC2CCCCC2)(c2ccccc2)OC([O-])=C1SCc1ccccc1 ZINC000006580325 581098941 /nfs/dbraw/zinc/09/89/41/581098941.db2.gz OVKRRWCHHSRVPR-VWLOTQADSA-N -1 0 408.563 6.502 1 30 HKEFRM O=C1C[C@@](COc2ccccc2)(c2ccccc2)OC([O-])=C1SCc1ccccc1 ZINC000006580327 581098959 /nfs/dbraw/zinc/09/89/59/581098959.db2.gz KISLNTMLSCMPHF-RUZDIDTESA-N -1 0 418.514 5.611 1 30 HKEFRM CC[C@@H](C)C(=O)C1=C([O-])C(CC=C(C)C)(CC=C(C)C)C(=O)[C@@H](CC=C(C)C)C1=O ZINC000013308334 571696852 /nfs/dbraw/zinc/69/68/52/571696852.db2.gz FHYRSQGERVECQU-UXHICEINSA-N -1 0 414.586 6.237 1 30 endogenous,in-man HKEFRM CC[C@H](C)C(=O)C1=C([O-])C(CC=C(C)C)(CC=C(C)C)C(=O)[C@@H](CC=C(C)C)C1=O ZINC000013308336 571696731 /nfs/dbraw/zinc/69/67/31/571696731.db2.gz FHYRSQGERVECQU-PMACEKPBSA-N -1 0 414.586 6.237 1 30 endogenous,in-man HKEFRM CC[C@@H](C)C(=O)C1=C([O-])C(CC=C(C)C)(CC=C(C)C)C(=O)[C@H](CC=C(C)C)C1=O ZINC000013308338 571696516 /nfs/dbraw/zinc/69/65/16/571696516.db2.gz FHYRSQGERVECQU-WOJBJXKFSA-N -1 0 414.586 6.237 1 30 endogenous,in-man HKEFRM CC[C@H](C)C(=O)C1=C([O-])C(CC=C(C)C)(CC=C(C)C)C(=O)[C@H](CC=C(C)C)C1=O ZINC000013308340 571696779 /nfs/dbraw/zinc/69/67/79/571696779.db2.gz FHYRSQGERVECQU-VQTJNVASSA-N -1 0 414.586 6.237 1 30 endogenous,in-man HKEFRM CC(C)=CCc1c([O-])c(C(=O)/C=C/c2ccc(O)cc2O)cc2c1OC(C)(C)C=C2 ZINC000013340701 291285796 /nfs/dbraw/zinc/28/57/96/291285796.db2.gz XTHINBCPCUAECJ-JXMROGBWSA-N -1 0 406.478 5.392 1 30 biogenic,in-vitro HKEFRM C=CC(C)(C)c1c([O-])c2c(O)c3cc(CC=C(C)C)c(OC)c(O)c3oc-2cc1=O ZINC000013412030 291282966 /nfs/dbraw/zinc/28/29/66/291282966.db2.gz IKHDDMLXCAVEOK-UHFFFAOYSA-N -1 0 410.466 5.044 1 30 biogenic,in-vitro HKEFRM Cc1c(O)c(O)cc2c1C(=O)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)=CC[C@]3(C)CC[C@]12C ZINC000013485192 291289996 /nfs/dbraw/zinc/28/99/96/291289996.db2.gz IKNUYEAOUHEBMK-JPJACQMESA-N -1 0 420.593 6.749 1 30 biogenic,in-vitro HKEFRM C=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)[O-])c(C)c1 ZINC000013981353 581097756 /nfs/dbraw/zinc/09/77/56/581097756.db2.gz DJUPXYNUVHVDBN-UHFFFAOYSA-N -1 0 412.429 5.205 1 30 HKEFRM C=C(CCc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)[O-])c(C)c1 ZINC000013981355 581094975 /nfs/dbraw/zinc/09/49/75/581094975.db2.gz HEPNXVIVFIGYLC-UHFFFAOYSA-N -1 0 410.457 5.758 1 30 HKEFRM C/C=C(\C)CC/C=C(\C)C(=O)OCC(C)(C)CC1=C([O-])c2ccccc2C(=O)C1=O ZINC000014454970 291281018 /nfs/dbraw/zinc/28/10/18/291281018.db2.gz HBWJZSWEQJLURT-QIGLBIQCSA-N -1 0 410.510 5.530 1 30 biogenic,in-vitro HKEFRM CC(C)=CC[C@@H]1C[C@]2(C)C(=O)C(C(=O)C(C)C)=C([O-])[C@@](CC=C(C)C)(C2=O)C1(C)C ZINC000014514228 291285339 /nfs/dbraw/zinc/28/53/39/291285339.db2.gz QEYAXWWVLWAZMW-IHMJZKOGSA-N -1 0 414.586 5.927 1 30 biogenic,in-vitro HKEFRM CCCCC/C=C\CCCCCCCCCCCCC(=O)C1=C([O-])[C@@H](O)CCC1=O ZINC000014718790 291290887 /nfs/dbraw/zinc/29/08/87/291290887.db2.gz LZEAIEMZXDHOKL-POUSAUBHSA-N -1 0 420.634 6.909 1 30 biogenic,in-vitro HKEFRM CC(C)=CCc1c([O-])c(C(=O)/C=C/c2ccc(O)cc2)c(O)c(CC=C(C)C)c1O ZINC000014727501 571722634 /nfs/dbraw/zinc/72/26/34/571722634.db2.gz DOJVDXBXUHQIRO-NTEUORMPSA-N -1 0 408.494 5.423 1 30 endogenous,in-man HKEFRM C=C1CCCC(C)(C)[C@H]1Cc1c([O-])cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O ZINC000014825111 291282292 /nfs/dbraw/zinc/28/22/92/291282292.db2.gz VCPZVNMTXCALPA-INIZCTEOSA-N -1 0 422.477 5.207 1 30 biogenic,in-vitro HKEFRM CC(C)=CCC/C(C)=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)c(O)c2)c1[O-] ZINC000015120648 291284263 /nfs/dbraw/zinc/28/42/63/291284263.db2.gz WWJVSOYKRSDSDN-PIRRJUBYSA-N -1 0 408.494 5.640 1 30 endogenous,in-man HKEFRM CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c1[O-] ZINC000015120649 571732416 /nfs/dbraw/zinc/73/24/16/571732416.db2.gz GVXVZXDPRNGAOE-ZCFXJLACSA-N -1 0 408.494 5.640 1 30 endogenous,in-man HKEFRM Cc1ccsc1SC1=C([O-])O[C@@](CCc2ccccc2)(c2ccccc2)CC1=O ZINC000026173043 581094121 /nfs/dbraw/zinc/09/41/21/581094121.db2.gz KCVAVUGEFPXQAM-XMMPIXPASA-N -1 0 422.571 6.393 1 30 HKEFRM Cc1ccsc1SC1=C([O-])O[C@](CCc2ccccc2)(c2ccccc2)CC1=O ZINC000026173048 581094097 /nfs/dbraw/zinc/09/40/97/581094097.db2.gz KCVAVUGEFPXQAM-DEOSSOPVSA-N -1 0 422.571 6.393 1 30 HKEFRM CC(C)=CCC/C(C)=C/Cc1cc(/C=C/C(=O)c2ccc(O)cc2[O-])c(O)cc1O ZINC000034316584 571751957 /nfs/dbraw/zinc/75/19/57/571751957.db2.gz ARIUOJMONLRTJR-NNVJOTTFSA-N -1 0 408.494 5.640 1 30 endogenous,in-man HKEFRM CC(C)=CCC1=C2O[C@@H](C(C)(C)O)C[C@]2(CC=C(C)C)C(=O)C(=C([O-])C(C)C)C1=O ZINC000036425350 291285056 /nfs/dbraw/zinc/28/50/56/291285056.db2.gz AVOJMEPPTDIWFH-IQGLISFBSA-N -1 0 416.558 5.119 1 30 biogenic,in-vitro HKEFRM CCCCCCCC/C=C\CCCCCCCC(=O)NCC[C@@H](O)[P@@](=O)([O-])O ZINC000038153226 541109309 /nfs/dbraw/zinc/10/93/09/541109309.db2.gz MZENGNOXTCCUDF-YUQDSPFASA-N -1 0 419.543 5.026 1 30 HKEFRM CCCCCCCC/C=C\CCCCCCCC(=O)NCC[C@H](O)[P@@](=O)([O-])O ZINC000038153230 541109270 /nfs/dbraw/zinc/10/92/70/541109270.db2.gz MZENGNOXTCCUDF-VFCOFNOGSA-N -1 0 419.543 5.026 1 30 HKEFRM CCCCCCCC/C=C\CCCCCCCC(=O)NCCC[P@@](=O)([O-])O ZINC000038153239 541109100 /nfs/dbraw/zinc/10/91/00/541109100.db2.gz OGYVFRIFTOYZBU-KTKRTIGZSA-N -1 0 403.544 5.708 1 30 HKEFRM CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CO[P@@](=O)([O-])O1 ZINC000040164579 571757031 /nfs/dbraw/zinc/75/70/31/571757031.db2.gz BAAJXXGEGGUMMX-HXUWFJFHSA-N -1 0 420.527 6.307 1 30 endogenous,in-man HKEFRM CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1CO[P@@](=O)([O-])O1 ZINC000040164580 571757066 /nfs/dbraw/zinc/75/70/66/571757066.db2.gz BAAJXXGEGGUMMX-FQEVSTJZSA-N -1 0 420.527 6.307 1 30 endogenous,in-man HKEFRM CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H]1CO[P@](=O)([O-])O1 ZINC000040164583 571757027 /nfs/dbraw/zinc/75/70/27/571757027.db2.gz AXUULXHJKNFQON-WHXUGTBJSA-N -1 0 418.511 6.083 1 30 endogenous,in-man HKEFRM CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H]1CO[P@](=O)([O-])O1 ZINC000040164584 571757109 /nfs/dbraw/zinc/75/71/09/571757109.db2.gz AXUULXHJKNFQON-AQWUKCDYSA-N -1 0 418.511 6.083 1 30 endogenous,in-man HKEFRM CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1CO[P@](=O)([O-])O1 ZINC000040164588 571757048 /nfs/dbraw/zinc/75/70/48/571757048.db2.gz ZUUIRLHAEZAVCP-QJRAZLAKSA-N -1 0 418.511 6.083 1 30 endogenous,in-man HKEFRM CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(=O)N[C@@H](CS)C(=O)[O-] ZINC000040165416 571760831 /nfs/dbraw/zinc/76/08/31/571760831.db2.gz UBCKUGRWFMEXIF-WONWMLGISA-N -1 0 407.620 5.631 1 30 endogenous,in-man HKEFRM CC(C)=CCC1=C2OC(C)(C)C=C[C@]2(CC=C(C)C)C(=O)C(=C([O-])CC(C)C)C1=O ZINC000040409672 291284714 /nfs/dbraw/zinc/28/47/14/291284714.db2.gz WOAGFYGUGHOSMR-AREMUKBSSA-N -1 0 412.570 6.315 1 30 biogenic,in-vitro HKEFRM Cc1oc(-c2ccc(C)cc2)nc1CCCCO/N=C(\CCC(=O)[O-])c1ccccc1 ZINC000040934024 581093042 /nfs/dbraw/zinc/09/30/42/581093042.db2.gz JPMQKHBVHHYHGO-SLEBQGDGSA-N -1 0 420.509 5.567 1 30 HKEFRM CCCCCCC#CC1=CC(=O)[C@H](CCCCCCC)[C@@H]1OCCCCCC(=O)[O-] ZINC000042887889 581095042 /nfs/dbraw/zinc/09/50/42/581095042.db2.gz MFDSWSATIADLPG-JYFHCDHNSA-N -1 0 418.618 6.476 1 30 HKEFRM CCCCCCCCCCCCCC[P@@](=O)([O-])C[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000043356631 717128981 /nfs/dbraw/zinc/12/89/81/717128981.db2.gz BHJOYFXNSXEEEI-NRFANRHFSA-O -1 0 420.595 5.755 1 30 HKEFRM CCCCCCCCCCCCCC[P@@](=O)([O-])C[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000043356632 717129030 /nfs/dbraw/zinc/12/90/30/717129030.db2.gz BHJOYFXNSXEEEI-OAQYLSRUSA-O -1 0 420.595 5.755 1 30 HKEFRM C/C(=N\OCCCCO/N=C(/CCC(=O)[O-])c1ccccc1)c1ccc(C)c(C)c1 ZINC000045339291 581098316 /nfs/dbraw/zinc/09/83/16/581098316.db2.gz AHSPCWCKKHRZAG-WHVOXNPRSA-N -1 0 410.514 5.110 1 30 HKEFRM COc1cc(C(=O)[O-])ccc1C1=NN(c2ccc(C#N)c(Cl)c2)[C@@H](C2CCCC2)C1 ZINC000058575004 581097722 /nfs/dbraw/zinc/09/77/22/581097722.db2.gz JBFBMMXMFHQWEV-OAQYLSRUSA-N -1 0 423.900 5.092 1 30 HKEFRM N#Cc1ccc(N2N=C3c4ccc(C(=O)[O-])cc4CC[C@@H]3[C@@H]2C2CC=CC2)cc1Cl ZINC000058576098 581098578 /nfs/dbraw/zinc/09/85/78/581098578.db2.gz YCKDTVBNNCDGQE-REWPJTCUSA-N -1 0 417.896 5.031 1 30 HKEFRM N#Cc1ccc(N2N=C(c3ccc(C(=O)[O-])cc3)C[C@@H]2c2ccc(F)cc2)cc1Cl ZINC000058576528 581098513 /nfs/dbraw/zinc/09/85/13/581098513.db2.gz BAUZWUSZPXPFMT-JOCHJYFZSA-N -1 0 419.843 5.405 1 30 HKEFRM N#Cc1ccc(N2N=C(c3ccc(C(=O)[O-])cc3)C[C@H]2c2ccc(F)cc2)cc1Cl ZINC000058581354 581098534 /nfs/dbraw/zinc/09/85/34/581098534.db2.gz BAUZWUSZPXPFMT-QFIPXVFZSA-N -1 0 419.843 5.405 1 30 HKEFRM C=C1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(=C)[C@H]5CC[C@]43C)[C@H]2C1 ZINC000059588111 291282631 /nfs/dbraw/zinc/28/26/31/291282631.db2.gz PFOJFEVLTKXQKE-MJAWJLAASA-N -1 0 424.625 6.294 1 30 biogenic,in-vitro HKEFRM CC(C)=CCC/C(=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C=C(C)C1=O)C(=O)[O-] ZINC000084153842 291283574 /nfs/dbraw/zinc/28/35/74/291283574.db2.gz IKUIJYZNRMQNBM-FWXQPYBBSA-N -1 0 424.581 6.611 1 30 biogenic,in-vitro HKEFRM O=C[C@@H](CCCCC[C@@H](C/C=C/CCC(=O)[O-])Cc1ccc(O)cc1)[C@@H]1C=CCC1 ZINC000085489256 291298672 /nfs/dbraw/zinc/29/86/72/291298672.db2.gz MQBWZOLUCQBWDP-JEAKWMNRSA-N -1 0 412.570 6.094 1 30 biogenic,in-vitro HKEFRM CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)[O-])[C@H](O)CCC1(O)CCCC1 ZINC000085493031 291291615 /nfs/dbraw/zinc/29/16/15/291291615.db2.gz BQNMPYGPOPCGOW-FDFHNCONSA-N -1 0 414.627 5.195 1 30 biogenic,in-vitro HKEFRM CCCCCC/C=C\CCCCC[C@H](CCc1ccccc1)[C@H](C(=O)[O-])[C@H](C)O ZINC000085505920 291290867 /nfs/dbraw/zinc/29/08/67/291290867.db2.gz ORWVNZHLYFZXBY-OGIGVPTQSA-N -1 0 402.619 6.794 1 30 biogenic,in-vitro HKEFRM CCCCCC/C=C\CCCCC[C@H](CC(=O)[O-])CC1(c2ccccc2)CCCC1 ZINC000085505999 291290861 /nfs/dbraw/zinc/29/08/61/291290861.db2.gz OTBMLOFKTFBJOH-CNXHMKESSA-N -1 0 412.658 8.457 1 30 biogenic,in-vitro HKEFRM CCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)[O-] ZINC000085589956 571785774 /nfs/dbraw/zinc/78/57/74/571785774.db2.gz RDUKYODUVJPRLK-UHFFFAOYSA-N -1 0 411.671 7.399 1 30 endogenous,in-man HKEFRM COc1c(CC=C(C)C)c(O)c(CC=C(C)C)c([O-])c1C(=O)/C=C\c1ccc(O)cc1 ZINC000085599525 291293397 /nfs/dbraw/zinc/29/33/97/291293397.db2.gz HOTYOZVURUOVTK-GDNBJRDFSA-N -1 0 422.521 5.726 1 30 biogenic,in-vitro HKEFRM C=C(C)[C@H](O)Cc1c([O-])c(CC=C(C)C)c(O)c2c1occ(-c1ccc(C)cc1)c2=O ZINC000095099511 291281742 /nfs/dbraw/zinc/28/17/42/291281742.db2.gz SHCCDOFTQHBUCP-OAQYLSRUSA-N -1 0 420.505 5.168 1 30 biogenic,in-vitro HKEFRM CC(C)=CCC/C(C)=C/Cc1cc(/C=C\C(=O)c2ccc(O)cc2[O-])c(O)cc1O ZINC000095912675 291284710 /nfs/dbraw/zinc/28/47/10/291284710.db2.gz ARIUOJMONLRTJR-GQDNYGLFSA-N -1 0 408.494 5.640 1 30 biogenic,in-vitro HKEFRM C/C=C(\C)CC/C=C(\C)C(=O)OCC(C)(C)CC1=C([O-])c2ccccc2C(=O)C1=O ZINC000100076927 291281114 /nfs/dbraw/zinc/28/11/14/291281114.db2.gz CEPGYONTKGWENW-QIGLBIQCSA-N -1 0 410.510 5.373 1 30 biogenic,in-vitro HKEFRM CC(C)=CCC1C(=O)C(C(=O)C(C)C)=C([O-])C(CC=C(C)C)(CC=C(C)C)C1=O ZINC000100772712 571816531 /nfs/dbraw/zinc/81/65/31/571816531.db2.gz FJDKDBGVEXNOEZ-HXUWFJFHSA-N -1 0 400.559 5.847 1 30 endogenous,in-man HKEFRM CC(C)=CCC1C(=O)C(C(=O)C(C)C)=C([O-])C(CC=C(C)C)(CC=C(C)C)C1=O ZINC000100772713 571816359 /nfs/dbraw/zinc/81/63/59/571816359.db2.gz FJDKDBGVEXNOEZ-FQEVSTJZSA-N -1 0 400.559 5.847 1 30 endogenous,in-man HKEFRM CC(C)=CC[C@]12C[C@@H](C(C)C)OC1=C(C[C@@H]1OC1(C)C)C(=O)C(=C([O-])C(C)C)C2=O ZINC000100783210 571839118 /nfs/dbraw/zinc/83/91/18/571839118.db2.gz OIQBFSJIAYCREW-DPOKWSEZSA-N -1 0 416.558 5.216 1 30 endogenous,in-man HKEFRM CC(C)=CC[C@]12C[C@H](C(C)C)OC1=C(C[C@@H]1OC1(C)C)C(=O)C(=C([O-])C(C)C)C2=O ZINC000100783211 571839109 /nfs/dbraw/zinc/83/91/09/571839109.db2.gz OIQBFSJIAYCREW-FUMQJTLXSA-N -1 0 416.558 5.216 1 30 endogenous,in-man HKEFRM CC(C)=CC[C@@]12C[C@@H](C(C)C)OC1=C(C[C@@H]1OC1(C)C)C(=O)C(=C([O-])C(C)C)C2=O ZINC000100783213 571839098 /nfs/dbraw/zinc/83/90/98/571839098.db2.gz OIQBFSJIAYCREW-RPPIVITFSA-N -1 0 416.558 5.216 1 30 endogenous,in-man HKEFRM CC(C)=CC[C@@]12C[C@H](C(C)C)OC1=C(C[C@@H]1OC1(C)C)C(=O)C(=C([O-])C(C)C)C2=O ZINC000100783216 571839124 /nfs/dbraw/zinc/83/91/24/571839124.db2.gz OIQBFSJIAYCREW-UZEJHQAJSA-N -1 0 416.558 5.216 1 30 endogenous,in-man HKEFRM CC(C)=CC[C@]12C[C@@H](C(C)C)OC1=C(C[C@H]1OC1(C)C)C(=O)C(=C([O-])C(C)C)C2=O ZINC000104378441 571843128 /nfs/dbraw/zinc/84/31/28/571843128.db2.gz OIQBFSJIAYCREW-YYULODDRSA-N -1 0 416.558 5.216 1 30 endogenous,in-man HKEFRM CC(C)=CC[C@]12C[C@H](C(C)C)OC1=C(C[C@H]1OC1(C)C)C(=O)C(=C([O-])C(C)C)C2=O ZINC000104378445 571843176 /nfs/dbraw/zinc/84/31/76/571843176.db2.gz OIQBFSJIAYCREW-QJMRKGMQSA-N -1 0 416.558 5.216 1 30 endogenous,in-man HKEFRM CCCCCCCCCCCCCCO[P@@](=O)([O-])O[C@H](CC(=O)[O-])[N+](C)(C)C ZINC000136949727 717150623 /nfs/dbraw/zinc/15/06/23/717150623.db2.gz YHTARFWBLUDQLY-LJQANCHMSA-O -1 0 424.539 5.328 1 30 investigational HKEFRM