smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc([C@@H]2Oc3cc([O-])cc(O)c3C(=O)[C@H]2OC)ccc1O ZINC000070454517 290970777 /nfs/dbraw/zinc/97/07/77/290970777.db2.gz FAKIGXKXGPZHOO-DLBZAZTESA-N -1 1 332.308 2.143 1 0 biogenic,in-vitro EEAFMM COc1cccc([N-]S(=O)(=O)c2ccc(N3CCNC3=O)cc2)c1 ZINC000073139538 216355123 /nfs/dbraw/zinc/35/51/23/216355123.db2.gz MQWZUIOSRHSQHJ-UHFFFAOYSA-N -1 1 347.396 2.026 1 0 EEAFMM CCCc1c(=O)[n-]c(=S)n(OCCO)c1Sc1ccccc1 ZINC000098082382 219081287 /nfs/dbraw/zinc/08/12/87/219081287.db2.gz SAMAYZNIAQGMHL-UHFFFAOYSA-N -1 1 338.454 2.430 1 0 EEAFMM O=C1[N-]C(=S)NC1=Cc1cccc(-c2ccc3c(c2)COC3=O)c1 ZINC000101463984 219128034 /nfs/dbraw/zinc/12/80/34/219128034.db2.gz HLUVRKWEBOWDSJ-VIZOYTHASA-N -1 1 336.372 2.369 1 0 EEAFMM O=C(NCc1ccc(F)c(F)c1)c1cc2cccc(O)c2n([O-])c1=O ZINC000103253112 219277074 /nfs/dbraw/zinc/27/70/74/219277074.db2.gz RTZZCXRVKNMTNQ-UHFFFAOYSA-N -1 1 346.289 2.153 1 0 EEAFMM COc1cc2c(cc1OC)[C@]1(C2)COc2cc([O-])cc(O)c2C1=O ZINC000014611375 290971379 /nfs/dbraw/zinc/97/13/79/290971379.db2.gz MKPGLCWEMPNQKG-SFHVURJKSA-N -1 1 328.320 2.184 1 0 biogenic,in-vitro EEAFMM O=c1oc2cc(-c3ccccc3)cnc2n1CCC[P@@](=O)([O-])O ZINC000072180839 216066470 /nfs/dbraw/zinc/06/64/70/216066470.db2.gz QVBJOGYKGJQONT-UHFFFAOYSA-N -1 1 334.268 2.224 1 0 EEAFMM C[C@@H]1C[C@@H](NC(=O)c2c(=O)nc3sccn3c2[O-])CC(C)(C)C1 ZINC000100494552 219100675 /nfs/dbraw/zinc/10/06/75/219100675.db2.gz DSPAHKILGVVFPA-NXEZZACHSA-N -1 1 335.429 2.406 3 0 EEAFMM CSCCC(NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100388541 574418348 /nfs/dbraw/zinc/41/83/48/574418348.db2.gz NVOCTHUGIROXCB-GFCCVEGCSA-N -1 1 335.429 2.192 1 0 endogenous,in-vitro EEAFMM Cc1cccc([N-]S(=O)(=O)c2ccc(N3CCNC3=O)cc2)c1 ZINC000073218500 216365832 /nfs/dbraw/zinc/36/58/32/216365832.db2.gz ICZTTZFBTFFBCB-UHFFFAOYSA-N -1 1 331.397 2.325 1 0 EEAFMM Cc1cc(C)cc(Sc2c(C)c(=O)[n-]c(=S)n2OCCO)c1 ZINC000103186230 219267418 /nfs/dbraw/zinc/26/74/18/219267418.db2.gz BZFNVENPLJCWAV-UHFFFAOYSA-N -1 1 338.454 2.403 1 0 EEAFMM O=C1[N-]C(=S)NC1=Cc1ccc(-c2ccc3c(c2)C(=O)NC3)s1 ZINC000103234927 204069663 /nfs/dbraw/zinc/06/96/63/204069663.db2.gz XXTPQXRNEBZSIX-WUXMJOGZSA-N -1 1 341.417 2.004 1 0 EEAFMM COc1cc(OC)c([C@@H]2COc3cc([O-])cc(O)c3C2=O)cc1OC ZINC000014645832 560223559 /nfs/dbraw/zinc/22/35/59/560223559.db2.gz DWYGHGCLIOYRFR-NSHDSACASA-N -1 1 346.335 2.483 1 0 biogenic,in-vitro EEAFMM Cc1ccccc1[N-]S(=O)(=O)c1ccc(N2CCNC2=O)cc1 ZINC000073139949 203257708 /nfs/dbraw/zinc/25/77/08/203257708.db2.gz KGFQYGFVTMWOBM-UHFFFAOYSA-N -1 1 331.397 2.325 1 0 EEAFMM CCC(=O)SC[C@H](CO[P@](=O)([O-])OC)SC(=O)CC ZINC000027408664 519084326 /nfs/dbraw/zinc/08/43/26/519084326.db2.gz SDZONHYSDPITNX-QMMMGPOBSA-N -1 1 330.364 2.458 1 0 EEAFMM COc1cc([C@H]2COc3cc([O-])cc(OC)c3C2=O)cc(O)c1OC ZINC000059586909 560082840 /nfs/dbraw/zinc/08/28/40/560082840.db2.gz XZKNUXAOKJLBNL-LLVKDONJSA-N -1 1 346.335 2.483 1 0 biogenic,in-vitro EEAFMM CNC(=O)c1ccc(-c2ccc(/C=C3/NC(=S)[N-]C3=O)s2)cc1 ZINC000103227931 219272289 /nfs/dbraw/zinc/27/22/89/219272289.db2.gz QGRFVEURMJOKKY-XYOKQWHBSA-N -1 1 343.433 2.120 1 0 EEAFMM CCCOc1ccc(OC)cc1-c1ncc(C(=O)OCC)c(=O)[n-]1 ZINC000039243766 213232706 /nfs/dbraw/zinc/23/27/06/213232706.db2.gz MJJUQSNYKBJGIC-UHFFFAOYSA-N -1 1 332.356 2.411 1 0 EEAFMM CCOC(=O)[C@@H]1C(=O)C(=C(C)[O-])C(=O)C[C@@H]1C[C@@H](C)SCC ZINC000101838652 219166945 /nfs/dbraw/zinc/16/69/45/219166945.db2.gz RTYSMJMWAJSKON-OJDJGZDQSA-N -1 1 328.430 2.061 1 0 EEAFMM CCOC(=O)[C@@H]1C(=O)C(C(C)=O)=C([O-])C[C@@H]1C[C@@H](C)SCC ZINC000101838652 219166947 /nfs/dbraw/zinc/16/69/47/219166947.db2.gz RTYSMJMWAJSKON-OJDJGZDQSA-N -1 1 328.430 2.061 1 0 EEAFMM COc1ccccc1-n1ncc2c3c(c4cccn4c21)C(=O)[N-]C3=O ZINC000103254128 219277164 /nfs/dbraw/zinc/27/71/64/219277164.db2.gz SUJBPFQBLXLFIJ-UHFFFAOYSA-N -1 1 332.319 2.170 1 0 EEAFMM O=C1[N-]C(=S)NC1=Cc1ccc(-c2ccc3c(c2)CNC3=O)s1 ZINC000103234920 219273256 /nfs/dbraw/zinc/27/32/56/219273256.db2.gz FKKHSRCBLXGBQH-WUXMJOGZSA-N -1 1 341.417 2.004 1 0 EEAFMM Nc1ncnc2c1nc(CCC[P@H](=O)[O-])n2CCc1ccccc1 ZINC000040413582 213300553 /nfs/dbraw/zinc/30/05/53/213300553.db2.gz NREKJTAKWARKTP-UHFFFAOYSA-N -1 1 345.343 2.051 1 0 EEAFMM COCc1cc(CN(C)[C@@H](C(=O)[O-])c2cc(C)c(OC)c(C)c2)n[nH]1 ZINC000055211547 214289410 /nfs/dbraw/zinc/28/94/10/214289410.db2.gz XGIXNVAHZHFPHU-MRXNPFEDSA-N -1 1 347.415 2.439 1 0 EEAFMM Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H](OCC=C=O)C3 ZINC000085643203 560067453 /nfs/dbraw/zinc/06/74/53/560067453.db2.gz BWTICQLOBUGUTK-HNNXBMFYSA-N -1 1 330.336 2.294 1 0 biogenic,in-vitro EEAFMM O=C1[N-]C(=S)NC1=Cc1cc(-c2ccc3c(c2)COC3=O)cs1 ZINC000101463980 219128158 /nfs/dbraw/zinc/12/81/58/219128158.db2.gz CMOYHYQEGSOTRT-WLRTZDKTSA-N -1 1 342.401 2.431 1 0 EEAFMM Cc1nc(-n2ccc([O-])cc2=O)sc1C(=O)NCc1ccccc1 ZINC000103230913 219272386 /nfs/dbraw/zinc/27/23/86/219272386.db2.gz FZWTUTSNVNMLPN-UHFFFAOYSA-N -1 1 341.392 2.238 1 0 EEAFMM COC(=O)C1=CCCC[C@H]1S(=O)(=O)[N-]c1ccc(F)cc1F ZINC000028638031 212628945 /nfs/dbraw/zinc/62/89/45/212628945.db2.gz ZQGJCQOPSYHHRS-CYBMUJFWSA-N -1 1 331.340 2.358 1 0 EEAFMM C[C@@H](NCC(=O)Nc1c2ccccc2nc2c1CCCC2)C(=O)[O-] ZINC000029245318 202183547 /nfs/dbraw/zinc/18/35/47/202183547.db2.gz YUGDFKVLARSXHT-LLVKDONJSA-N -1 1 327.384 2.115 1 0 EEAFMM O=C1[N-]C(=S)NC1=Cc1ccccc1-c1ccc2c(c1)COC2=O ZINC000101463983 204008384 /nfs/dbraw/zinc/00/83/84/204008384.db2.gz RRJWPKUUYLLDOL-OVCLIPMQSA-N -1 1 336.372 2.369 1 0 EEAFMM COc1cccc(-c2cc(Cl)cc(C(=O)Nc3nn[n-]n3)n2)c1 ZINC000029319061 202183918 /nfs/dbraw/zinc/18/39/18/202183918.db2.gz PKZNXYVACSJQOB-UHFFFAOYSA-N -1 1 330.735 2.176 1 0 EEAFMM O=C([O-])CNC(=O)c1ncc(-c2ccc3cc(O)ccc3c2)cc1O ZINC000095588319 218441460 /nfs/dbraw/zinc/44/14/60/218441460.db2.gz ITDVLBGAPZAPRP-UHFFFAOYSA-N -1 1 338.319 2.127 1 0 EEAFMM CCCCNC(=O)CSc1nc([O-])cc(=O)n1C1CCCC1 ZINC000013685132 536296835 /nfs/dbraw/zinc/29/68/35/536296835.db2.gz XWZIYNMPZMNEPS-UHFFFAOYSA-N -1 1 325.434 2.072 1 0 EEAFMM O=C1[N-]C(=S)NC1=Cc1ccc(-c2ccc3c(c2)COC3=O)cc1 ZINC000101463987 219128441 /nfs/dbraw/zinc/12/84/41/219128441.db2.gz WCFSMMJEXRPUPU-VIZOYTHASA-N -1 1 336.372 2.369 1 0 EEAFMM COCc1cc(CN(C)[C@H](C(=O)[O-])c2cc(C)c(OC)c(C)c2)n[nH]1 ZINC000055211546 214289668 /nfs/dbraw/zinc/28/96/68/214289668.db2.gz XGIXNVAHZHFPHU-INIZCTEOSA-N -1 1 347.415 2.439 1 0 EEAFMM C[C@@H](Cc1nc2c(ncnc2N)n1CCc1ccccc1)[P@H](=O)[O-] ZINC000040829489 213391417 /nfs/dbraw/zinc/39/14/17/213391417.db2.gz OLGNXXZFJVJGNG-NSHDSACASA-N -1 1 345.343 2.049 1 0 EEAFMM C[C@H](Cc1nc2c(ncnc2N)n1CCc1ccccc1)[P@H](=O)[O-] ZINC000040829491 213391083 /nfs/dbraw/zinc/39/10/83/213391083.db2.gz OLGNXXZFJVJGNG-LLVKDONJSA-N -1 1 345.343 2.049 1 0 EEAFMM CSCCC(NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100388546 574418316 /nfs/dbraw/zinc/41/83/16/574418316.db2.gz NVOCTHUGIROXCB-LBPRGKRZSA-N -1 1 335.429 2.192 1 0 endogenous,in-vitro EEAFMM CCOC(=O)[C@H]1C(=O)C(=C(C)[O-])C(=O)C[C@@H]1C[C@@H](C)SCC ZINC000101838647 219166661 /nfs/dbraw/zinc/16/66/61/219166661.db2.gz RTYSMJMWAJSKON-DGFQIJBJSA-N -1 1 328.430 2.061 1 0 EEAFMM CCOC(=O)[C@H]1C(=O)C(C(C)=O)=C([O-])C[C@@H]1C[C@@H](C)SCC ZINC000101838647 219166662 /nfs/dbraw/zinc/16/66/62/219166662.db2.gz RTYSMJMWAJSKON-DGFQIJBJSA-N -1 1 328.430 2.061 1 0 EEAFMM CC(=O)O[C@H]1C(=O)c2c(O)cc([O-])cc2O[C@@H]1c1ccc(O)cc1 ZINC000014728216 560099634 /nfs/dbraw/zinc/09/96/34/560099634.db2.gz WJMRMTQQBTZCNV-SJORKVTESA-N -1 1 330.292 2.052 1 0 biogenic EEAFMM O=C1[N-]C(=S)NC1=Cc1cc(-c2ccc3c(c2)CNC3=O)cs1 ZINC000103234939 219273202 /nfs/dbraw/zinc/27/32/02/219273202.db2.gz AMTZZDGWXSGTKT-ACAGNQJTSA-N -1 1 341.417 2.004 1 0 EEAFMM CC(=O)NCc1ccc2c(c1)[nH]c(=O)n2-c1cc(Cl)c([O-])cc1O ZINC000072107465 216009630 /nfs/dbraw/zinc/00/96/30/216009630.db2.gz LVPUGZIMDJSRFH-UHFFFAOYSA-N -1 1 347.758 2.020 1 0 EEAFMM O=C1[N-]C(=S)NC1=Cc1ccc(-c2ccc3c(c2)COC3=O)s1 ZINC000101463974 219127861 /nfs/dbraw/zinc/12/78/61/219127861.db2.gz FZOUDNFZZSJJBC-WUXMJOGZSA-N -1 1 342.401 2.431 1 0 EEAFMM COc1cccnc1-c1c([O-])c2ccc(Cl)cc2[nH]c(=O)c1=O ZINC000026840551 202148859 /nfs/dbraw/zinc/14/88/59/202148859.db2.gz SBEYXWQZXQQAPH-UHFFFAOYSA-N -1 1 330.727 2.318 1 0 EEAFMM CCOC(=O)C1CCN(Cc2c([O-])c3ccccc3oc2=O)CC1 ZINC000020272266 202036986 /nfs/dbraw/zinc/03/69/86/202036986.db2.gz FBVNVVXFKUIVAS-UHFFFAOYSA-N -1 1 331.368 2.274 1 0 EEAFMM O=C(C=C([O-])c1ccc(OCc2ccc(F)cc2)cc1)c1nn[nH]n1 ZINC000103139692 204063298 /nfs/dbraw/zinc/06/32/98/204063298.db2.gz SXOBGHVVAIWRMH-UHFFFAOYSA-N -1 1 340.314 2.374 1 0 EEAFMM COc1cc(C(=O)Nc2nn[n-]n2)nc(-c2ccc(Cl)cc2)c1 ZINC000029314484 202184633 /nfs/dbraw/zinc/18/46/33/202184633.db2.gz HCMWTEBNYMEWEF-UHFFFAOYSA-N -1 1 330.735 2.176 1 0 EEAFMM C[C@H]1C[C@@H](NC(=O)c2c(=O)nc3sccn3c2[O-])CC(C)(C)C1 ZINC000100494555 219100709 /nfs/dbraw/zinc/10/07/09/219100709.db2.gz DSPAHKILGVVFPA-VHSXEESVSA-N -1 1 335.429 2.406 3 0 EEAFMM O=C(NCc1ccc(F)cc1F)c1cc2cccc(O)c2n([O-])c1=O ZINC000103253115 219276242 /nfs/dbraw/zinc/27/62/42/219276242.db2.gz FYXNVPHVFOQGSO-UHFFFAOYSA-N -1 1 346.289 2.153 1 0 EEAFMM CCCN1CNc2c(c(=O)[n-]c(=S)n2CCc2ccccn2)C1 ZINC000036380757 213091567 /nfs/dbraw/zinc/09/15/67/213091567.db2.gz WSJDGHCIMBAEQY-UHFFFAOYSA-N -1 1 331.445 2.139 1 0 EEAFMM COc1c(C)c2c(c(O)c1C/C=C(\C)C[P@](=O)([O-])O)C(=O)OC2 ZINC000036338579 213085902 /nfs/dbraw/zinc/08/59/02/213085902.db2.gz AGGQRAVZPKFXET-XBXARRHUSA-N -1 1 342.284 2.046 1 0 EEAFMM COc1cc(C(=O)c2ccc(OC)c(O)c2OC)cc(OC)c1[O-] ZINC000072125188 216016113 /nfs/dbraw/zinc/01/61/13/216016113.db2.gz KKVYLWBGLUIERC-UHFFFAOYSA-N -1 1 334.324 2.363 1 0 EEAFMM CC1(C)Oc2cc3oc(C4(O)CCCC4)cc([O-])c-3c(=O)c2C[C@H]1O ZINC000085593597 560065039 /nfs/dbraw/zinc/06/50/39/560065039.db2.gz DLJBZDCGEFOJAQ-CQSZACIVSA-N -1 1 346.379 2.335 1 0 biogenic,in-vitro EEAFMM CC1(C)Oc2cc3oc(C4(O)CCCC4)cc(=O)c3c([O-])c2C[C@H]1O ZINC000085593597 560065041 /nfs/dbraw/zinc/06/50/41/560065041.db2.gz DLJBZDCGEFOJAQ-CQSZACIVSA-N -1 1 346.379 2.335 1 0 biogenic,in-vitro EEAFMM COc1ccc([C@H]2COc3cc([O-])cc(O)c3C2=O)c(OC)c1O ZINC000014645822 290971988 /nfs/dbraw/zinc/97/19/88/290971988.db2.gz WGOWHNMEQADXHD-SNVBAGLBSA-N -1 1 332.308 2.180 1 0 biogenic,in-vitro EEAFMM