smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)OC[C@@H]1O[C@H](n2c(Br)nc3c2nc(N)[nH]c3=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000002522474 562925665 /nfs/dbraw/zinc/92/56/65/562925665.db2.gz JLZCAXCVNVVXJL-AEHQLWAISA-N 0 0 488.251 -0.212 10 0 JBAERN CC(=O)N1CCC(C(=O)N2CC[C@@H]3NC(=O)[C@H]4C[C@H](NC(=O)c5ccccc5)CN4C(=O)[C@H]32)CC1 ZINC000003839282 194362560 /nfs/dbraw/zinc/36/25/60/194362560.db2.gz LYLCHSHUHUXJCB-BURNTYAHSA-N 0 0 481.553 -0.256 10 0 biogenic JBAERN COc1ccccc1CC(=O)N1CC[C@@H]2NC(=O)[C@H]3C[C@H](NC(=O)CSC)CN3C(=O)[C@H]21 ZINC000003839419 194362777 /nfs/dbraw/zinc/36/27/77/194362777.db2.gz KYJSIUBHHYHJCH-MFCZKXCZSA-N 0 0 460.556 -0.214 10 0 biogenic JBAERN CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1[C@@H](O)[C@H](n2cnc3c2ncnc3N(C)C)O[C@@H]1CO ZINC000004097330 560194607 /nfs/dbraw/zinc/19/46/07/560194607.db2.gz ZMYRMMCUDKHWQQ-PXBBLBRZSA-N 0 0 499.528 -0.919 10 0 in-vitro JBAERN CC(=O)O[C@H]1[C@]2(O)C[C@]34S[C@](CO)(C(=O)N3[C@@H]2C[C@]12O[C@H](C)C(C)(C)C2=O)N(C)C4=O ZINC000004098805 562932353 /nfs/dbraw/zinc/93/23/53/562932353.db2.gz ITMLCHOGYDYPNT-OQIMMBKLSA-N 0 0 454.501 -0.990 10 0 in-vitro JBAERN COc1cccc(NC(=O)N[C@H]2CCN(C(=O)c3cnccn3)[C@@H]2C(=O)N(C)CC(N)=O)c1 ZINC000004200950 194384359 /nfs/dbraw/zinc/38/43/59/194384359.db2.gz XBRNBMIUAKGWFW-YJBOKZPZSA-N 0 0 455.475 -0.166 10 0 biogenic JBAERN NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1=C[C@@H](NS(=O)(=O)c2cccs2)[C@@H](O)[C@H](O)C1 ZINC000004221810 526993531 /nfs/dbraw/zinc/99/35/31/526993531.db2.gz GTDLAZLGAWBYHT-KYHPRHEASA-N 0 0 481.552 -0.635 10 0 JBAERN CC(=O)Nc1ccc(S(=O)(=O)N2C(=O)CN(c3nc(N(C)C)nc(N(C)C)n3)C2=N)cc1 ZINC000006321594 554531142 /nfs/dbraw/zinc/53/11/42/554531142.db2.gz VKGKGRISLJFBPA-UHFFFAOYSA-N 0 0 461.508 -0.066 10 0 JBAERN CC[C@](C)(O)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=C[C@H](O)[C@@H](O)[C@]3(C)[C@H]3[C@@]4(O)OC[C@]32[C@@H]1[C@@H](C)[C@H]4O ZINC000008221332 562938944 /nfs/dbraw/zinc/93/89/44/562938944.db2.gz LZKVXMYVBSNXER-YZPKDWIXSA-N 0 0 496.553 -0.359 10 0 in-vitro JBAERN Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CC(=O)N3CCN(c4ccccn4)CC3)[C@H](O)[C@@H]2O)cc1 ZINC000012603822 195048819 /nfs/dbraw/zinc/04/88/19/195048819.db2.gz QBTDKFBGPWKSRF-JFSTXAPLSA-N 0 0 490.582 -0.104 10 0 biogenic JBAERN CC(=O)OC[C@@H]1O[C@H](n2c(Br)nc3c2nc(N)[nH]c3=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000013783895 562992926 /nfs/dbraw/zinc/99/29/26/562992926.db2.gz JLZCAXCVNVVXJL-ZMZKGCHWSA-N 0 0 488.251 -0.212 10 0 JBAERN CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(N)=O ZINC000015721731 555956268 /nfs/dbraw/zinc/95/62/68/555956268.db2.gz FAVGBHMLXWQZGM-UFYCRDLUSA-N 0 0 486.573 -0.018 10 0 JBAERN [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000015721974 555956106 /nfs/dbraw/zinc/95/61/06/555956106.db2.gz KSMAWTWPQSIADT-ICSRJNTNSA-N 0 0 481.509 -0.212 10 0 JBAERN COc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)CCS(=O)(=O)N2CCNCC2)cc1 ZINC000015868797 556046710 /nfs/dbraw/zinc/04/67/10/556046710.db2.gz FXGNUEGPMVRCMP-UHFFFAOYSA-N 0 0 488.632 -0.067 10 0 JBAERN O=S1(=O)CC[C@@H](NC(=S)NCCCCCCNC(=S)N[C@H]2CCS(=O)(=O)C2)C1 ZINC000016661237 527309244 /nfs/dbraw/zinc/30/92/44/527309244.db2.gz GUAJAQVDEAAWMP-OKILXGFUSA-N 0 0 470.708 -0.151 10 0 JBAERN COC(=O)CC1=C(C(=O)OC)[C@]2(C(=O)O1)c1ccccc1N(CC(=O)OC)C(N)=C2C(=O)OC ZINC000020220483 555716815 /nfs/dbraw/zinc/71/68/15/555716815.db2.gz PHCQRAXDPVQKHA-JOCHJYFZSA-N 0 0 474.422 -0.192 10 0 JBAERN COC(=O)CC1=C(C(=O)OC)[C@@]2(C(=O)O1)c1ccccc1N(CC(=O)OC)C(N)=C2C(=O)OC ZINC000020220484 555716771 /nfs/dbraw/zinc/71/67/71/555716771.db2.gz PHCQRAXDPVQKHA-QFIPXVFZSA-N 0 0 474.422 -0.192 10 0 JBAERN Cn1c2ccc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)N3CCOCC3)cc2c(=O)n(C)c1=O ZINC000020286542 527105799 /nfs/dbraw/zinc/10/57/99/527105799.db2.gz RGUQLKAHXJKTGL-LJQANCHMSA-N 0 0 486.550 -0.014 10 0 JBAERN CCOC(=O)C1=C(N)N(CC(N)=O)c2ccccc2[C@@]12C(=O)OC(CC(=O)OC)=C2C(=O)OC ZINC000020609268 195182435 /nfs/dbraw/zinc/18/24/35/195182435.db2.gz UDADQSZCOHFHAD-QFIPXVFZSA-N 0 0 473.438 -0.490 10 0 JBAERN CCOC(=O)C1=C(N)N(CC(N)=O)c2ccccc2[C@]12C(=O)OC(CC(=O)OC)=C2C(=O)OC ZINC000020609269 195182458 /nfs/dbraw/zinc/18/24/58/195182458.db2.gz UDADQSZCOHFHAD-JOCHJYFZSA-N 0 0 473.438 -0.490 10 0 JBAERN CC(C)[NH2+]C[C@@H](O)COc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12 ZINC000021981339 555859285 /nfs/dbraw/zinc/85/92/85/555859285.db2.gz GCESUDQAKCEBSY-NKPGICDVSA-N 0 0 451.472 -0.152 10 0 in-vitro JBAERN CC(C)[NH2+]C[C@H](O)COc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12 ZINC000021981341 555859229 /nfs/dbraw/zinc/85/92/29/555859229.db2.gz GCESUDQAKCEBSY-FGRNWQNMSA-N 0 0 451.472 -0.152 10 0 in-vitro JBAERN CCNC(=O)c1cnn(-c2nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NC3CCCC3)n2)c1 ZINC000028817644 563079830 /nfs/dbraw/zinc/07/98/30/563079830.db2.gz JXSHOKDGHBUWCG-KHTYJDQRSA-N 0 0 472.506 -0.272 10 0 JBAERN CNC(=O)c1cnn(-c2nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NC3CCCCC3)n2)c1 ZINC000028817674 563079856 /nfs/dbraw/zinc/07/98/56/563079856.db2.gz PCYVLFCVZVITGZ-KHTYJDQRSA-N 0 0 472.506 -0.272 10 0 JBAERN COC(=O)C1=C(C(=O)OC)N([C@H]2[C@H](OC(C)=O)[C@@H](OC)O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]32)NN1 ZINC000032106891 556418139 /nfs/dbraw/zinc/41/81/39/556418139.db2.gz FAHFIYMWUHHMAP-TXLDVXFFSA-N 0 0 493.469 -0.345 10 0 JBAERN COC(=O)C1=C(C(=O)OC)N([C@H]2[C@H](OC(C)=O)[C@@H](OC)O[C@@H]3CO[C@H](c4ccccc4)O[C@H]32)NN1 ZINC000032106893 556418202 /nfs/dbraw/zinc/41/82/02/556418202.db2.gz FAHFIYMWUHHMAP-GOWYNFRTSA-N 0 0 493.469 -0.345 10 0 JBAERN COC(=O)c1nnn(C[C@H]2O[C@H](OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c1C(=O)OC ZINC000032106918 556418209 /nfs/dbraw/zinc/41/82/09/556418209.db2.gz WIRJTVKLNXIJKT-KQBQCQLESA-N 0 0 487.418 -0.982 10 0 JBAERN COC(=O)C1=C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O1 ZINC000034656439 569640196 /nfs/dbraw/zinc/64/01/96/569640196.db2.gz UZTLYEOULACYKZ-UKNAQKAOSA-N 0 0 473.431 -0.695 10 0 in-vitro JBAERN CC(=O)OC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000034656805 569640225 /nfs/dbraw/zinc/64/02/25/569640225.db2.gz WPIWKTDTMIYODW-HKUMRIAESA-N 0 0 496.210 -0.535 10 0 JBAERN COC(=O)C1=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1 ZINC000036446209 522899447 /nfs/dbraw/zinc/89/94/47/522899447.db2.gz PSLDDVLWELZUJX-AIHBUXEESA-N 0 0 474.415 -0.268 10 0 JBAERN CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O ZINC000038576914 563135151 /nfs/dbraw/zinc/13/51/51/563135151.db2.gz VBQDUSUKSGAFMN-OACKDKIBSA-N 0 0 484.557 -0.525 10 0 JBAERN CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)CCCCCNC(=O)OCc1ccccc1 ZINC000044127186 519691081 /nfs/dbraw/zinc/69/10/81/519691081.db2.gz KMJIVMWBZJORPU-GHRYLNIYSA-N 0 0 467.519 -0.467 10 0 in-vitro JBAERN COC(=O)CCC(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C)C(=O)CCl ZINC000044681837 569838730 /nfs/dbraw/zinc/83/87/30/569838730.db2.gz UIYRKMRXXFXSTH-AAVRWANBSA-N 0 0 474.942 -0.747 10 0 JBAERN CC(=O)OCC(CO)(COCC(COC(C)=O)(COC(C)=O)COC(C)=O)COC(C)=O ZINC000044709976 519755313 /nfs/dbraw/zinc/75/53/13/519755313.db2.gz VZVWNXVAXMKIBP-UHFFFAOYSA-N 0 0 464.464 -0.216 10 0 JBAERN COC(=O)C1=C[C@H](OC(C)=O)[C@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O1 ZINC000077270576 522899109 /nfs/dbraw/zinc/89/91/09/522899109.db2.gz UZTLYEOULACYKZ-GPFWEFOESA-N 0 0 473.431 -0.695 10 0 in-vitro JBAERN COc1ccc2c3c1O[C@H]1C[C@@H](O[C@H]4O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]4O)C=C[C@@]31CC[N@@H+](C)C2 ZINC000077293005 569705820 /nfs/dbraw/zinc/70/58/20/569705820.db2.gz YWSWSACTOVQVLT-PWLISGMRSA-N 0 0 463.483 -0.233 10 0 in-vitro JBAERN COC(=O)CNC(=O)[C@H](CSCCO)NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC ZINC000077293722 523200615 /nfs/dbraw/zinc/20/06/15/523200615.db2.gz DUOKZZBSWKPLMY-STQMWFEESA-N 0 0 479.552 -0.668 10 0 in-vitro JBAERN COC(=O)C1=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]([C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O1 ZINC000077303240 569705857 /nfs/dbraw/zinc/70/58/57/569705857.db2.gz PSLDDVLWELZUJX-UKNAQKAOSA-N 0 0 474.415 -0.268 10 0 in-vitro JBAERN COC(=O)C1=C[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@H]([C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O1 ZINC000077303304 522900407 /nfs/dbraw/zinc/90/04/07/522900407.db2.gz ARNMGCUXSSBBFL-UKNAQKAOSA-N 0 0 473.431 -0.695 10 0 in-vitro JBAERN COC(=O)C1=C[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@H]([C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O1 ZINC000077303306 569705862 /nfs/dbraw/zinc/70/58/62/569705862.db2.gz ARNMGCUXSSBBFL-BHNDVYRESA-N 0 0 473.431 -0.695 10 0 in-vitro JBAERN CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1OC ZINC000077311398 569705882 /nfs/dbraw/zinc/70/58/82/569705882.db2.gz SOHPSIDRULBFFB-YUAHOQAQSA-N 0 0 475.926 -0.276 10 0 in-vitro JBAERN CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CNC(=O)O[C@@H]1O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@H]1O ZINC000077311409 569705920 /nfs/dbraw/zinc/70/59/20/569705920.db2.gz OCJREBQTSSRPRZ-PZCOOEJXSA-N 0 0 480.514 -0.481 10 0 in-vitro JBAERN COc1ccc2c3c1O[C@H]1[C@@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)C=C[C@H]4[C@@H](C2)[NH2+]CC[C@]314 ZINC000077311922 569705983 /nfs/dbraw/zinc/70/59/83/569705983.db2.gz YWEYZPZIMCQHFM-GAROZEBRSA-N 0 0 461.467 -0.925 10 0 in-vitro JBAERN CC(=O)Nc1ncnc2c1[nH]c(=O)n2[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000091352101 519753631 /nfs/dbraw/zinc/75/36/31/519753631.db2.gz SPYOYIKJGBTVIV-LSCFUAHRSA-N 0 0 451.392 -0.186 10 0 JBAERN COc1ccc(C(=O)O[C@@H]2C[C@](C)(O)[C@@H]3[C@H]2C=CO[C@H]3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 ZINC000095913512 560056739 /nfs/dbraw/zinc/05/67/39/560056739.db2.gz TYZRNRJFBKBHEC-ANWGMTKTSA-N 0 0 482.482 -0.706 10 0 biogenic,in-vitro JBAERN CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)COc1c2occc2cc2ccc(=O)oc21 ZINC000096023677 569731854 /nfs/dbraw/zinc/73/18/54/569731854.db2.gz CDKAMOZNCWECGP-DOKKCILGSA-N 0 0 466.439 -0.126 10 0 biogenic JBAERN NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccccc1)C(=O)[O-] ZINC000146407578 569867868 /nfs/dbraw/zinc/86/78/68/569867868.db2.gz GQKRRZAUNABSCW-RBUKOAKNSA-N 0 0 482.541 -0.233 10 0 JBAERN NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccccc1)C(=O)[O-] ZINC000146407782 569867864 /nfs/dbraw/zinc/86/78/64/569867864.db2.gz GQKRRZAUNABSCW-MOPGFXCFSA-N 0 0 482.541 -0.233 10 0 JBAERN NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccccc1)C(=O)[O-] ZINC000146407989 569867861 /nfs/dbraw/zinc/86/78/61/569867861.db2.gz GQKRRZAUNABSCW-RTBURBONSA-N 0 0 482.541 -0.233 10 0 JBAERN CC(=O)OC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)[C@H](F)[C@@H]1OC(C)=O ZINC000204967469 569874031 /nfs/dbraw/zinc/87/40/31/569874031.db2.gz NKKIVBSOBGMPNP-DNRKLUKYSA-N 0 0 456.164 -0.129 10 0 JBAERN COC[C@@H]1O[C@@H](O[C@H]2[C@@H](OC)[C@@H](OC)[C@@H](OC)O[C@H]2COC)[C@H](OC)[C@H](OC)[C@@H]1OC ZINC000247910989 570071088 /nfs/dbraw/zinc/07/10/88/570071088.db2.gz YLGXILFCIXHCMC-DLZZHKMPSA-N 0 0 454.513 -0.164 10 0 endogenous,in-man JBAERN COC[C@@H]1O[C@H](OC)[C@H](OC)[C@H](OC)[C@@H]1O[C@@H]1O[C@@H](COC)[C@H](OC)[C@@H](OC)[C@H]1OC ZINC000247910993 574420715 /nfs/dbraw/zinc/42/07/15/574420715.db2.gz YLGXILFCIXHCMC-NPSJPUPMSA-N 0 0 454.513 -0.164 10 0 endogenous,in-man JBAERN COC[C@@H]1O[C@H](OC)[C@H](OC)[C@H](OC)[C@@H]1O[C@@H]1O[C@@H](COC)[C@H](OC)[C@H](OC)[C@H]1OC ZINC000247911001 574420711 /nfs/dbraw/zinc/42/07/11/574420711.db2.gz YLGXILFCIXHCMC-XQGGFPAYSA-N 0 0 454.513 -0.164 10 0 endogenous,in-man JBAERN COC[C@@H]1O[C@H](OC)[C@H](OC)[C@H](OC)[C@@H]1O[C@@H]1O[C@@H](COC)[C@@H](OC)[C@H](OC)[C@H]1OC ZINC000247911006 574420716 /nfs/dbraw/zinc/42/07/16/574420716.db2.gz YLGXILFCIXHCMC-YGTKQEQDSA-N 0 0 454.513 -0.164 10 0 endogenous,in-man JBAERN