smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name OC[C@@H]1O[C@@H](Oc2c[nH]c3ccc(I)cc23)[C@@H](O)[C@@H](O)[C@H]1O ZINC000000622179 560178455 /nfs/dbraw/zinc/17/84/55/560178455.db2.gz XNKCQUZRJVDUFR-HTVCTNPSSA-N 0 0 421.187 -0.049 10 0 in-vitro HBAERN Cc1ccc(CCOc2nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(N)n2)cc1 ZINC000003802216 581091472 /nfs/dbraw/zinc/09/14/72/581091472.db2.gz SRWUHMQKNPGXOP-SCFUHWHPSA-N 0 0 401.423 -0.050 10 0 HBAERN CSCC(=O)N1C[C@@H](NC(=O)NC2CCCCC2)C[C@H]1C(=O)N(C)CC(N)=O ZINC000003838884 291167443 /nfs/dbraw/zinc/16/74/43/291167443.db2.gz HLPAGWPESWGRCB-KBPBESRZSA-N 0 0 413.544 -0.106 10 0 biogenic HBAERN COc1ccc(C(=O)N[C@H]2C[C@@H]3C(=O)N[C@H]4CCN(C(C)=O)[C@@H]4C(=O)N3C2)cc1 ZINC000003839263 291166671 /nfs/dbraw/zinc/16/66/71/291166671.db2.gz OVLBXJBIFMHZED-LLLHUVSDSA-N 0 0 400.435 -0.486 10 0 biogenic HBAERN CN(CCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cn1)C(=O)/C=C/c1ccccc1 ZINC000004098773 571686395 /nfs/dbraw/zinc/68/63/95/571686395.db2.gz CSFQQZOIHVWGMN-BBAXEOEJSA-N 0 0 417.462 -0.430 10 0 endogenous,in-man HBAERN O=C(OCc1ccccc1)c1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000004098882 560196229 /nfs/dbraw/zinc/19/62/29/560196229.db2.gz QJWRHLSORLOREK-BFMVXSJESA-N 0 0 406.387 -0.072 10 0 in-vitro HBAERN CS(=O)(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc2c(c1)OCO2 ZINC000004259806 291167059 /nfs/dbraw/zinc/16/70/59/291167059.db2.gz GSHMFMJXUOJOPO-DUBDDPSESA-N 0 0 411.396 -0.549 10 0 biogenic HBAERN COc1ccc(C[C@@H]2NC(=O)[C@H]3CN(C(=O)N4CCOCC4)CCN3C2=O)cc1 ZINC000004260203 291167112 /nfs/dbraw/zinc/16/71/12/291167112.db2.gz FPVRFWVGBHRSQS-DLBZAZTESA-N 0 0 402.451 -0.299 10 0 HBAERN COC(=O)c1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NS(=O)(=O)Cc2ccccc2)nn1 ZINC000004260938 291165830 /nfs/dbraw/zinc/16/58/30/291165830.db2.gz UKFCCWSULYHINN-CAOSSQGBSA-N 0 0 408.436 -0.108 10 0 biogenic HBAERN COC(=O)[C@@]12C[C@]3(C(=O)OC)C[C@@](C(=O)OC)(C[C@](C(=O)OC)(CC1)C3=O)C2=O ZINC000004321851 557540890 /nfs/dbraw/zinc/54/08/90/557540890.db2.gz SHJLFSHCVPWNBL-YRXWBPOGSA-N 0 0 410.375 -0.247 10 0 HBAERN COCC(=O)N1CCN(C(=O)c2cccc(F)c2)[C@H](C(=O)N[C@H]2CCCNC2=O)C1 ZINC000005414531 291165824 /nfs/dbraw/zinc/16/58/24/291165824.db2.gz OMMBQPRJJQAYBT-HOTGVXAUSA-N 0 0 420.441 -0.480 10 0 HBAERN COCC(=O)N1CCN(C(=O)NC2CCCCC2)C[C@H]1C(=O)N[C@H]1CCCNC1=O ZINC000005434140 291165814 /nfs/dbraw/zinc/16/58/14/291165814.db2.gz PLODZIKGVYVNRF-HOTGVXAUSA-N 0 0 423.514 -0.417 10 0 HBAERN COCC(=O)N1CCN(C(=O)c2ccccc2)[C@H](C(=O)N[C@H]2CCCNC2=O)C1 ZINC000005434234 291165813 /nfs/dbraw/zinc/16/58/13/291165813.db2.gz PPGFQSWIEWSFNW-HOTGVXAUSA-N 0 0 402.451 -0.619 10 0 HBAERN COc1ccc(C(=O)N2CCN(C(C)=O)C[C@@H]2C(=O)N[C@H]2CCCNC2=O)cc1 ZINC000005437506 291166663 /nfs/dbraw/zinc/16/66/63/291166663.db2.gz SIVMAPRGDRVFMP-DLBZAZTESA-N 0 0 402.451 -0.237 10 0 HBAERN O=c1[nH]cnc2c1nc(N1CC[C@@H](c3ccccc3)C1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000005807412 557675694 /nfs/dbraw/zinc/67/56/94/557675694.db2.gz BQDSOBROADHSRZ-VOCSUFDSSA-N 0 0 413.434 -0.275 10 0 HBAERN Cc1cc2c(c(C)c1CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C(C)(C)[C@H]2O ZINC000006070296 291168333 /nfs/dbraw/zinc/16/83/33/291168333.db2.gz TUGWHBZURNWRDG-LNZAMEHWSA-N 0 0 410.463 -0.082 10 0 biogenic,in-vitro HBAERN COc1ccccc1N1CCN(C(=O)C[C@@H]2O[C@H](CNC(C)=O)[C@@H](O)[C@H]2O)CC1 ZINC000008627149 291167068 /nfs/dbraw/zinc/16/70/68/291167068.db2.gz HUOOSCIINAVROR-KVPLUYHFSA-N 0 0 407.467 -0.641 10 0 HBAERN O=C(NC[C@H]1O[C@@H](CC(=O)N2CCOCC2)[C@H](O)[C@@H]1O)Nc1ccc(F)cc1F ZINC000008643356 291168821 /nfs/dbraw/zinc/16/88/21/291168821.db2.gz BHWBQKXDYBDRHJ-HDEZJCGLSA-N 0 0 415.393 -0.176 10 0 biogenic HBAERN CN(Cc1ccccc1)C(=O)C[C@@H]1O[C@H](CNC(=O)N2CCOCC2)[C@@H](O)[C@H]1O ZINC000012603603 291164914 /nfs/dbraw/zinc/16/49/14/291164914.db2.gz SAVWUVFWUOIGPG-OGWHTMIXSA-N 0 0 407.467 -0.434 10 0 biogenic HBAERN CC(=O)OC[C@H]1O[C@@H](SCCO)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000020310501 558355016 /nfs/dbraw/zinc/35/50/16/558355016.db2.gz MXYFIWVKSKVWBH-LJIZCISZSA-N 0 0 408.425 -0.205 10 0 HBAERN CCCS(=O)(=O)N1CCN(Cc2noc(CCC(=O)N3CCOCC3)n2)CC1 ZINC000020562375 520527315 /nfs/dbraw/zinc/52/73/15/520527315.db2.gz VICBDXUKXILCPW-UHFFFAOYSA-N 0 0 415.516 -0.282 10 0 HBAERN CN1C(=O)CN(S(C)(=O)=O)C[C@@]1(C)C(=O)NCC(=O)Nc1ccccc1Cl ZINC000021529349 568710173 /nfs/dbraw/zinc/71/01/73/568710173.db2.gz SOHQCONEMIFFNZ-INIZCTEOSA-N 0 0 416.887 -0.113 10 0 HBAERN CN1C(=O)CN(S(C)(=O)=O)C[C@]1(C)C(=O)NCC(=O)Nc1ccccc1Cl ZINC000021529351 568710157 /nfs/dbraw/zinc/71/01/57/568710157.db2.gz SOHQCONEMIFFNZ-MRXNPFEDSA-N 0 0 416.887 -0.113 10 0 HBAERN C[NH2+]C[C@H]1CCCC[C@]1(O)c1cccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000021981390 522081530 /nfs/dbraw/zinc/08/15/30/522081530.db2.gz HBTIGWZPLHUAQY-RINYIIKDSA-N 0 0 411.451 -0.445 10 0 in-vitro HBAERN OC[C@H]1O[C@@H](n2cnc3c2nc(I)nc3Cl)[C@H](O)[C@@H]1O ZINC000022009455 558457533 /nfs/dbraw/zinc/45/75/33/558457533.db2.gz BUXRSMOYQZICAU-UUOKFMHZSA-N 0 0 412.571 -0.304 10 0 HBAERN OC[C@H]1O[C@@H](Oc2c[nH]c3ccc(I)cc23)[C@@H](O)[C@@H](O)[C@H]1O ZINC000022061469 568764587 /nfs/dbraw/zinc/76/45/87/568764587.db2.gz XNKCQUZRJVDUFR-IKOXMDCHSA-N 0 0 421.187 -0.049 10 0 in-vitro HBAERN Nc1nc(OCCc2ccc(F)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O ZINC000027625828 569379416 /nfs/dbraw/zinc/37/94/16/569379416.db2.gz WJXSIJUIBOTFHQ-LRCAOYNASA-N 0 0 405.386 -0.219 10 0 in-vitro HBAERN Nc1nc(OCCc2ccc(F)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000028764320 568806773 /nfs/dbraw/zinc/80/67/73/568806773.db2.gz WJXSIJUIBOTFHQ-MBMVNNNZSA-N 0 0 405.386 -0.219 10 0 in-vitro HBAERN CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1 ZINC000031597169 519372595 /nfs/dbraw/zinc/37/25/95/519372595.db2.gz HXCGUCZXPFBNRD-NEDVQNLSSA-N 0 0 408.403 -0.308 10 0 biogenic,in-vitro HBAERN CC(=O)N[C@H]1[C@@H](OC(C)=O)O[C@H](CSC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000032107327 568442261 /nfs/dbraw/zinc/44/22/61/568442261.db2.gz IDARGUQMYDGPJM-QCODTGAPSA-N 0 0 405.425 -0.078 10 0 HBAERN CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CSC(C)=O)O[C@H]1OC(C)=O ZINC000032107329 568442205 /nfs/dbraw/zinc/44/22/05/568442205.db2.gz IDARGUQMYDGPJM-OXGONZEZSA-N 0 0 405.425 -0.078 10 0 HBAERN CC(=O)OC[C@H]1O[C@@H](n2cnc3c2[nH]c(=O)[nH]c3=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000034655001 558782529 /nfs/dbraw/zinc/78/25/29/558782529.db2.gz PRDVADIVOOTBMC-SDBHATRESA-N 0 0 410.339 -0.851 10 0 in-vitro HBAERN CC(C)CNC(=O)c1coc(CN2CCN(C[C@H](O)CN3CCOCC3)CC2)n1 ZINC000034677032 557364178 /nfs/dbraw/zinc/36/41/78/557364178.db2.gz HYFWQISCKFNRQG-KRWDZBQOSA-N 0 0 409.531 -0.129 10 0 HBAERN CC(C)CNC(=O)c1coc(CN2CCN(C[C@@H](O)CN3CCOCC3)CC2)n1 ZINC000034677033 557364114 /nfs/dbraw/zinc/36/41/14/557364114.db2.gz HYFWQISCKFNRQG-QGZVFWFLSA-N 0 0 409.531 -0.129 10 0 HBAERN CCn1c(=O)c(C(=O)NCCCOC)nn(-c2ccc(S(C)(=O)=O)cc2)c1=O ZINC000036088644 569088751 /nfs/dbraw/zinc/08/87/51/569088751.db2.gz KFDSKLYKEJPVPX-UHFFFAOYSA-N 0 0 410.452 -0.416 10 0 HBAERN COC(=O)CCc1cc2ccoc2c(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000037538970 558805514 /nfs/dbraw/zinc/80/55/14/558805514.db2.gz AARIHENRSOEJOC-DGQOTAAJSA-N 0 0 412.391 -0.274 10 0 biogenic HBAERN O=C1c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2OC[C@H]1c1ccc(O)cc1 ZINC000038559595 291170086 /nfs/dbraw/zinc/17/00/86/291170086.db2.gz KKJXSJGKUZBVIH-SFTVRKLSSA-N 0 0 418.398 -0.070 10 0 endogenous,in-man HBAERN O=C1c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2OC[C@@H]1c1ccc(O)cc1 ZINC000038559596 291169646 /nfs/dbraw/zinc/16/96/46/291169646.db2.gz KKJXSJGKUZBVIH-RSXXEETQSA-N 0 0 418.398 -0.070 10 0 endogenous,in-man HBAERN OC[C@@H]1O[C@@H](Oc2c[nH]c3ccc(I)cc23)[C@H](O)[C@@H](O)[C@H]1O ZINC000044021100 527599417 /nfs/dbraw/zinc/59/94/17/527599417.db2.gz XNKCQUZRJVDUFR-QSLWVIQJSA-N 0 0 421.187 -0.049 10 0 in-vitro HBAERN COCCOC(=O)NC(=S)N1CCN(C(=S)NC(=O)OCCOC)CC1 ZINC000048524536 569358306 /nfs/dbraw/zinc/35/83/06/569358306.db2.gz VZQQODHTAGLDBA-UHFFFAOYSA-N 0 0 408.502 -0.081 10 0 HBAERN Cn1c2nc(Cc3ccccc3)n(C[C@H](O)CN3CCOCC3)c2c(=O)n(C)c1=O ZINC000048546341 569358700 /nfs/dbraw/zinc/35/87/00/569358700.db2.gz SNJAAXZUILPKJJ-MRXNPFEDSA-N 0 0 413.478 -0.282 10 0 HBAERN Cn1c2nc(Cc3ccccc3)n(C[C@@H](O)CN3CCOCC3)c2c(=O)n(C)c1=O ZINC000048546343 569358712 /nfs/dbraw/zinc/35/87/12/569358712.db2.gz SNJAAXZUILPKJJ-INIZCTEOSA-N 0 0 413.478 -0.282 10 0 HBAERN CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1O ZINC000059588219 291163241 /nfs/dbraw/zinc/16/32/41/291163241.db2.gz ALEQYOXVXJKFOM-KTZZUYPUSA-N 0 0 424.402 -0.818 10 0 endogenous,in-man HBAERN Cn1c(=O)n(CC(=O)NCCN2CCOCC2)c(=O)c2cnc(-c3ccccc3)nc21 ZINC000065057373 569162826 /nfs/dbraw/zinc/16/28/26/569162826.db2.gz IZJSTAPNJISGHY-UHFFFAOYSA-N 0 0 424.461 -0.394 10 0 HBAERN [NH3+]C[C@H](c1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1)C1(O)CCCCC1 ZINC000077291459 558862129 /nfs/dbraw/zinc/86/21/29/558862129.db2.gz VNRFTNKWISCOMJ-IYUJOENBSA-N 0 0 411.451 -0.305 10 0 world HBAERN [NH3+]C[C@@H](c1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1)C1(O)CCCCC1 ZINC000077291461 558862216 /nfs/dbraw/zinc/86/22/16/558862216.db2.gz VNRFTNKWISCOMJ-NXHUNJGVSA-N 0 0 411.451 -0.305 10 0 world HBAERN CNC(=O)c1cc(Oc2ccc(N[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)ccn1 ZINC000077302557 569391381 /nfs/dbraw/zinc/39/13/81/569391381.db2.gz MYVFDCVZTFEYRH-OGJJZOIMSA-N 0 0 405.407 -0.555 10 0 in-vitro HBAERN CC(=O)N[C@H]1[C@H](O)O[C@](Br)(CO)[C@@H](O)[C@@]1(O)n1ccc2ccccc21 ZINC000087492956 559062022 /nfs/dbraw/zinc/06/20/22/559062022.db2.gz CCALZHQBQNXQTN-UYJHQMFVSA-N 0 0 415.240 -0.416 10 0 HBAERN CC(C(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C)C(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000100106305 717142658 /nfs/dbraw/zinc/14/26/58/717142658.db2.gz QKHVLWROSZPHTE-KBPBESRZSA-P 0 0 406.476 -0.192 10 0 HBAERN CC(C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C)C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000100106317 717142544 /nfs/dbraw/zinc/14/25/44/717142544.db2.gz QKHVLWROSZPHTE-ZIAGYGMSSA-P 0 0 406.476 -0.192 10 0 HBAERN CO[C@@H]1[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1cc(Br)c(=O)[nH]c1=O ZINC000168755769 569355353 /nfs/dbraw/zinc/35/53/53/569355353.db2.gz SRIIZANGRRSQIV-PRULPYPASA-N 0 0 421.200 -0.294 10 0 HBAERN CN(C)Cc1cn(C[C@H]2C[C@@H](NC(=O)c3ccc4c(c3)OCO4)[C@H](O)[C@@H]2O)nn1 ZINC000225509830 291164949 /nfs/dbraw/zinc/16/49/49/291164949.db2.gz UTYHGVIFJIEVHX-FOZNTRSISA-N 0 0 403.439 -0.391 10 0 biogenic HBAERN C[C@@H](C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C)C(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000263589730 717179741 /nfs/dbraw/zinc/17/97/41/717179741.db2.gz QKHVLWROSZPHTE-BTTYYORXSA-P 0 0 406.476 -0.192 10 0 HBAERN C[C@H]1C(=O)O[C@@H]2C[C@]34[C@@H]5C[C@H](C(C)(C)C)[C@@]36[C@@H](OC(=O)[C@H]6O)O[C@]4(C(=O)O5)[C@]12O ZINC000669679030 569070378 /nfs/dbraw/zinc/07/03/78/569070378.db2.gz FPUXKXIZEIDQKW-LCGJRCKGSA-N 0 0 408.403 -0.340 10 0 HBAERN C[C@H]1C(=O)O[C@@H]2C[C@]34[C@@H]5C[C@H](C(C)(C)C)[C@@]36[C@H](O)C(=O)O[C@@H]6O[C@]4(C(=O)O5)[C@]12O ZINC000669679035 569070395 /nfs/dbraw/zinc/07/03/95/569070395.db2.gz FPUXKXIZEIDQKW-NPXOPFMGSA-N 0 0 408.403 -0.340 10 0 HBAERN C[C@H]1C(=O)O[C@@H]2C[C@]34[C@@H]5C[C@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@H]6O)O[C@]4(C(=O)O5)[C@]12O ZINC000669679036 569070390 /nfs/dbraw/zinc/07/03/90/569070390.db2.gz FPUXKXIZEIDQKW-RBELZFENSA-N 0 0 408.403 -0.340 10 0 HBAERN