smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1[C@H](O)CC[C@H]2C[C@H](CCCCCCC[C@](O)(C[NH2+]C3(C)CCNCC3)CC(=O)[O-])C=C[N@H+]12 ZINC000103573002 560051978 /nfs/dbraw/zinc/05/19/78/560051978.db2.gz POHFZKBODZIYAK-WVBYHWPDSA-N 1 3 479.706 3.402 1 0 biogenic,in-vitro JGAFHO C[C@H]1[C@H](O)CC[C@H]2C[C@H](CCCCCCC[C@](O)(C[NH2+]C3(C)CCNCC3)CC(=O)[O-])C=C[N@@H+]12 ZINC000103573002 560051980 /nfs/dbraw/zinc/05/19/80/560051980.db2.gz POHFZKBODZIYAK-WVBYHWPDSA-N 1 3 479.706 3.402 1 0 biogenic,in-vitro JGAFHO C[C@H]1[C@H](O)CC[C@H]2C[C@H](CCCCCCC[C@](O)(CNC3(C)CC[NH2+]CC3)CC(=O)[O-])C=C[N@H+]12 ZINC000103573002 560051982 /nfs/dbraw/zinc/05/19/82/560051982.db2.gz POHFZKBODZIYAK-WVBYHWPDSA-N 1 3 479.706 3.402 1 0 biogenic,in-vitro JGAFHO C[C@H]1[C@H](O)CC[C@H]2C[C@H](CCCCCCC[C@](O)(CNC3(C)CC[NH2+]CC3)CC(=O)[O-])C=C[N@@H+]12 ZINC000103573002 560051984 /nfs/dbraw/zinc/05/19/84/560051984.db2.gz POHFZKBODZIYAK-WVBYHWPDSA-N 1 3 479.706 3.402 1 0 biogenic,in-vitro JGAFHO CN(CCO)CCCCOc1ccc2c(c1)C(=O)c1cc(OCCCC[N@H+](C)CCO)ccc1-2 ZINC000004258155 562933023 /nfs/dbraw/zinc/93/30/23/562933023.db2.gz HGLLGBIOOYXTHV-UHFFFAOYSA-N 1 3 470.610 3.064 1 0 JGAFHO CN(CCO)CCCCOc1ccc2c(c1)C(=O)c1cc(OCCCC[N@@H+](C)CCO)ccc1-2 ZINC000004258155 562933025 /nfs/dbraw/zinc/93/30/25/562933025.db2.gz HGLLGBIOOYXTHV-UHFFFAOYSA-N 1 3 470.610 3.064 1 0 JGAFHO OC[C@@H](Cc1ccccc1)NC1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000013802538 562994562 /nfs/dbraw/zinc/99/45/62/562994562.db2.gz GDIIVCHUJPZCJM-XMMPIXPASA-N 1 3 458.610 3.339 1 0 JGAFHO C[C@@H](CNCc1ccccc1)N1C[C@H](CCCNC(N)=[NH2+])N(CCc2cccc(F)c2)C1=S ZINC000043203998 563168669 /nfs/dbraw/zinc/16/86/69/563168669.db2.gz DSJVYEAOYVHUJW-CVDCTZTESA-N 1 3 470.662 3.081 1 0 in-vitro JGAFHO CN(C[C@H]1C[C@@H](C2=N[C@@H](c3cccc(OCc4ccccc4)c3)[C@H]3C(=[NH2+])NC=CN23)C1)N1CCNCC1 ZINC000101101533 581097363 /nfs/dbraw/zinc/09/73/63/581097363.db2.gz GUDFNEWEEHZYCE-YWRKFBSTSA-N 1 3 499.663 3.010 1 0 JGAFHO CN(C[C@H]1C[C@@H](C2=N[C@H](c3cccc(OCc4ccccc4)c3)[C@H]3C(=[NH2+])NC=CN23)C1)N1CCNCC1 ZINC000253659042 581097402 /nfs/dbraw/zinc/09/74/02/581097402.db2.gz GUDFNEWEEHZYCE-QHGFWFBMSA-N 1 3 499.663 3.010 1 0 JGAFHO CN(C[C@H]1C[C@@H](C2=N[C@@H](c3cccc(OCc4ccccc4)c3)[C@H]3C(=[NH2+])NC=CN23)C1)N1CCNCC1 ZINC000253659037 581097413 /nfs/dbraw/zinc/09/74/13/581097413.db2.gz GUDFNEWEEHZYCE-JIWYJQEDSA-N 1 3 499.663 3.010 1 0 JGAFHO NCCC[NH2+]CCCCCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1CCCCC1 ZINC000003992343 562931770 /nfs/dbraw/zinc/93/17/70/562931770.db2.gz QFNTWMUHQSWSOL-VWLOTQADSA-N 1 3 474.690 3.395 1 0 JGAFHO NCCC[NH2+]CCCCCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCc1ccccc1 ZINC000013492679 562969846 /nfs/dbraw/zinc/96/98/46/562969846.db2.gz BDPLRFUJKHTNIZ-MHZLTWQESA-N 1 3 496.696 3.448 1 0 JGAFHO N[C@H](CCC[NH3+])C(=O)N[C@H](CCc1ccccc1)c1nc(C(=O)Nc2cnc3ccccc3c2)co1 ZINC000013587020 562976906 /nfs/dbraw/zinc/97/69/06/562976906.db2.gz HKCOWSDJXXGYSU-FYYLOGMGSA-N 1 3 486.576 3.331 1 0 JGAFHO [NH3+]CCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 ZINC000026377787 563026385 /nfs/dbraw/zinc/02/63/85/563026385.db2.gz ZYESGPQRGYSCFE-CSZVXOJQSA-N 1 3 457.574 3.074 1 0 JGAFHO CCN(CC)C[C@H]1O[C@@H](C[NH+](CC)CC)CO[C@H]2c3nc4c5ccccc5n(C)c4nc3NC(=O)N21 ZINC000026824945 563035875 /nfs/dbraw/zinc/03/58/75/563035875.db2.gz NUJBKIKYVPKVRI-OYRDERLMSA-N 1 3 495.628 3.393 1 0 JGAFHO NCCC[NH2+]CCCCCCCCNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)Cc1ccccc1 ZINC000027653191 563048829 /nfs/dbraw/zinc/04/88/29/563048829.db2.gz ZDPOQSOUIYBQJQ-AREMUKBSSA-N 1 3 482.669 3.057 1 0 JGAFHO COC[C@@H]1CCCN1Cc1ccc(C(=O)N(CCc2ccccc2OC)[C@@H]2CC[NH2+]C2)cc1 ZINC000028823669 563081623 /nfs/dbraw/zinc/08/16/23/563081623.db2.gz NOQHHDCNSWECFD-RPBOFIJWSA-N 1 3 451.611 3.353 1 0 JGAFHO COc1cccc(C(=O)Nc2nc3c(s2)CCN(Cc2ccccc2N2CC[NH2+]CC2)CC3)c1 ZINC000045202770 563179033 /nfs/dbraw/zinc/17/90/33/563179033.db2.gz CWCZGDVMDNWYDC-UHFFFAOYSA-N 1 3 477.634 3.414 1 0 JGAFHO COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](O)(CNCC[NH3+])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000049768180 563203468 /nfs/dbraw/zinc/20/34/68/563203468.db2.gz PUEFUDXEJILTLF-YKUOLAPFSA-N 1 3 478.718 3.485 1 0 JGAFHO CN(C[C@H]1C[C@@H](C2=N[C@H](c3cccc(OCc4ccccc4)c3)[C@@H]3C(=[NH2+])NC=CN23)C1)N1CCNCC1 ZINC000253659050 581097478 /nfs/dbraw/zinc/09/74/78/581097478.db2.gz GUDFNEWEEHZYCE-YLXXEMJTSA-N 1 3 499.663 3.010 1 0 JGAFHO C[C@H]1[C@H](O)CC[C@H]2C[C@H](CCCCCCC[C@](O)(C[NH2+]C3(C)CCNCC3)CC(=O)[O-])CC[N@H+]12 ZINC000085488102 560075853 /nfs/dbraw/zinc/07/58/53/560075853.db2.gz CACLTIHDCJWARI-WVBYHWPDSA-N 1 3 481.722 3.278 1 0 biogenic,in-vitro JGAFHO C[C@H]1[C@H](O)CC[C@H]2C[C@H](CCCCCCC[C@](O)(C[NH2+]C3(C)CCNCC3)CC(=O)[O-])CC[N@@H+]12 ZINC000085488102 560075854 /nfs/dbraw/zinc/07/58/54/560075854.db2.gz CACLTIHDCJWARI-WVBYHWPDSA-N 1 3 481.722 3.278 1 0 biogenic,in-vitro JGAFHO C[C@H]1[C@H](O)CC[C@H]2C[C@H](CCCCCCC[C@](O)(CNC3(C)CC[NH2+]CC3)CC(=O)[O-])CC[N@H+]12 ZINC000085488102 560075855 /nfs/dbraw/zinc/07/58/55/560075855.db2.gz CACLTIHDCJWARI-WVBYHWPDSA-N 1 3 481.722 3.278 1 0 biogenic,in-vitro JGAFHO C[C@H]1[C@H](O)CC[C@H]2C[C@H](CCCCCCC[C@](O)(CNC3(C)CC[NH2+]CC3)CC(=O)[O-])CC[N@@H+]12 ZINC000085488102 560075856 /nfs/dbraw/zinc/07/58/56/560075856.db2.gz CACLTIHDCJWARI-WVBYHWPDSA-N 1 3 481.722 3.278 1 0 biogenic,in-vitro JGAFHO C[NH2+]CCOCCn1cc(C2=C(c3c[nH]c4ccccc43)C(=O)N(CCN(C)C)C2=O)c2ccccc21 ZINC000026645623 563031735 /nfs/dbraw/zinc/03/17/35/563031735.db2.gz CAVZCRDWNAUDOH-UHFFFAOYSA-N 1 3 499.615 3.200 1 0 JGAFHO NCCC[NH2+]CCCCCCCCNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)C1CCCCC1 ZINC000027648413 563048415 /nfs/dbraw/zinc/04/84/15/563048415.db2.gz QFNTWMUHQSWSOL-RUZDIDTESA-N 1 3 474.690 3.395 1 0 JGAFHO NCCC[NH2+]CCCCCCCCNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1 ZINC000027653035 563048831 /nfs/dbraw/zinc/04/88/31/563048831.db2.gz HWEXTFVHGUUGHA-RUZDIDTESA-N 1 3 468.642 3.129 1 0 JGAFHO CN(C[C@H]1C[C@@H](C2=N[C@H](c3cccc(OCc4ccccc4)c3)[C@H]3C(=[NH2+])NC=CN23)C1)N1CCNCC1 ZINC000101101531 581097337 /nfs/dbraw/zinc/09/73/37/581097337.db2.gz GUDFNEWEEHZYCE-KQPVPGJTSA-N 1 3 499.663 3.010 1 0 JGAFHO [NH3+]CCC(=O)N(CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc32)CC1)CC1CC1 ZINC000022930588 563018258 /nfs/dbraw/zinc/01/82/58/563018258.db2.gz FCVSDODCADLIIN-UHFFFAOYSA-N 1 3 487.092 3.285 1 0 JGAFHO CC[NH2+]Cc1cncc(-c2cnc3n[nH]c(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)c3c2)c1 ZINC000028950090 563086886 /nfs/dbraw/zinc/08/68/86/563086886.db2.gz VBYCLUNCQJLFHE-UHFFFAOYSA-N 1 3 467.581 3.425 1 0 JGAFHO OC[C@H](Cc1ccccc1)NC1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000013802536 562994496 /nfs/dbraw/zinc/99/44/96/562994496.db2.gz GDIIVCHUJPZCJM-DEOSSOPVSA-N 1 3 458.610 3.339 1 0 JGAFHO NCCC[NH2+]CCCCCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1 ZINC000013492677 562969850 /nfs/dbraw/zinc/96/98/50/562969850.db2.gz HWEXTFVHGUUGHA-VWLOTQADSA-N 1 3 468.642 3.129 1 0 JGAFHO CC(=O)Nc1ccc(C[NH2+]C[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1 ZINC000013794072 562992911 /nfs/dbraw/zinc/99/29/11/562992911.db2.gz ZDIROZZUYKRUKS-NRFANRHFSA-N 1 3 457.582 3.361 1 0 JGAFHO CN1CCC([NH2+]Cc2cccc(-c3ccc(S(=O)(=O)NCCN4CCCC4)c(F)c3)c2)CC1 ZINC000045337299 563190421 /nfs/dbraw/zinc/19/04/21/563190421.db2.gz MAYVLJPQRULTCH-UHFFFAOYSA-N 1 3 474.646 3.051 1 0 JGAFHO CN(C[C@H]1C[C@@H](C2=N[C@@H](c3cccc(OCc4ccccc4)c3)[C@@H]3C(=[NH2+])NC=CN23)C1)N1CCNCC1 ZINC000253659047 581097388 /nfs/dbraw/zinc/09/73/88/581097388.db2.gz GUDFNEWEEHZYCE-UICHKGEESA-N 1 3 499.663 3.010 1 0 JGAFHO COc1ccc(CNC2CC[NH+](C)CC2)cc1-c1ccc(S(=O)(=O)NCCc2ccccn2)cc1 ZINC000045202018 563178507 /nfs/dbraw/zinc/17/85/07/563178507.db2.gz PHMDRWMPDPLTQH-UHFFFAOYSA-N 1 3 494.661 3.462 1 0 JGAFHO COc1c(Br)cc(/C=C/C(=O)NCCCC[NH2+]CCCN)cc1Br ZINC000014712782 563006294 /nfs/dbraw/zinc/00/62/94/563006294.db2.gz BLVNHVOZLUNYRJ-AATRIKPKSA-N 1 3 463.214 3.068 1 0 JGAFHO COc1c(Br)cc(/C=C/C(=O)NCCCCNCCC[NH3+])cc1Br ZINC000014712782 563006295 /nfs/dbraw/zinc/00/62/95/563006295.db2.gz BLVNHVOZLUNYRJ-AATRIKPKSA-N 1 3 463.214 3.068 1 0 JGAFHO CCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCC[NH2+]CCCN ZINC000027646015 563048297 /nfs/dbraw/zinc/04/82/97/563048297.db2.gz RMPOMJNWSMWXRV-XMMPIXPASA-N 1 3 462.679 3.395 1 0 JGAFHO NCCC[NH2+]CCCCCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1ccccc1 ZINC000013492678 562969899 /nfs/dbraw/zinc/96/98/99/562969899.db2.gz ZDPOQSOUIYBQJQ-SANMLTNESA-N 1 3 482.669 3.057 1 0 JGAFHO CCOC(=O)CCc1cnccc1N1CCC(COc2ccc3c(c2)CN(C(N)=[NH2+])CC3)CC1 ZINC000013644380 562980585 /nfs/dbraw/zinc/98/05/85/562980585.db2.gz LQKQJTMXSAOYCJ-UHFFFAOYSA-N 1 3 465.598 3.124 1 0 JGAFHO CN(C[C@H]1C[C@@H](C2=N[C@@H](c3cccc(OCc4ccccc4)c3)[C@@H]3C(=[NH2+])NC=CN23)C1)N1CCNCC1 ZINC000169362606 581097345 /nfs/dbraw/zinc/09/73/45/581097345.db2.gz GUDFNEWEEHZYCE-DAANFHMWSA-N 1 3 499.663 3.010 1 0 JGAFHO [NH3+]CC1(c2ccccc2)CCN([C@@H]2Cc3c(I)cccc3C[C@H]2O)CC1 ZINC000040866033 563151106 /nfs/dbraw/zinc/15/11/06/563151106.db2.gz KGIAXLXHOYZACK-NHCUHLMSSA-N 1 3 462.375 3.112 1 0 JGAFHO O[C@H]1CN=C(c2ccc3cc(-c4ccc(Oc5ccc(C6=[NH+]C[C@H](O)CN6)cc5)cc4)[nH]c3c2)NC1 ZINC000045385278 563194379 /nfs/dbraw/zinc/19/43/79/563194379.db2.gz KZXMSXYZJNUMIG-UHFFFAOYSA-N 1 3 481.556 3.049 1 0 JGAFHO NC(=[NH2+])Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 ZINC000013809249 562995650 /nfs/dbraw/zinc/99/56/50/562995650.db2.gz OXMFRRNLCDTMRQ-OZBXUNDUSA-N 1 3 470.573 3.051 1 0 JGAFHO COCCCCOc1cc2nc(N3CCCN(C)CC3)nc(NC3CC[NH+](C)CC3)c2cc1OC ZINC000036382578 563128148 /nfs/dbraw/zinc/12/81/48/563128148.db2.gz UWHNICVOYXVRKH-UHFFFAOYSA-N 1 3 486.661 3.092 1 0 JGAFHO C[C@@H]1[NH2+][C@H](C2CCC(CCCCC[C@](O)(C[NH2+]C3(C)CCNCC3)CC(=O)[O-])CC2)CC[C@H]1O ZINC000085488088 560075821 /nfs/dbraw/zinc/07/58/21/560075821.db2.gz FMVGSTVBULMVOF-DWMXAGIASA-N 1 3 481.722 3.182 1 0 biogenic,in-vitro JGAFHO C[C@@H]1[NH2+][C@H](C2CCC(CCCCC[C@](O)(CNC3(C)CC[NH2+]CC3)CC(=O)[O-])CC2)CC[C@H]1O ZINC000085488088 560075822 /nfs/dbraw/zinc/07/58/22/560075822.db2.gz FMVGSTVBULMVOF-DWMXAGIASA-N 1 3 481.722 3.182 1 0 biogenic,in-vitro JGAFHO Cc1cc(-c2cccc(C[NH2+]C3CCN(C)CC3)c2)ccc1S(=O)(=O)NCCN1CCCC1 ZINC000045186511 563174063 /nfs/dbraw/zinc/17/40/63/563174063.db2.gz XKPJKZVZJPZBNG-UHFFFAOYSA-N 1 3 470.683 3.220 1 0 JGAFHO CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCC[NH2+]CCCN ZINC000003992344 562931786 /nfs/dbraw/zinc/93/17/86/562931786.db2.gz RMPOMJNWSMWXRV-DEOSSOPVSA-N 1 3 462.679 3.395 1 0 JGAFHO [NH3+]CCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@@H]3O5 ZINC000026377789 563026363 /nfs/dbraw/zinc/02/63/63/563026363.db2.gz ZYESGPQRGYSCFE-HLJLCZKJSA-N 1 3 457.574 3.074 1 0 JGAFHO CN(C[C@H]1C[C@@H](C2=N[C@H](c3cccc(OCc4ccccc4)c3)[C@@H]3C(=[NH2+])NC=CN23)C1)N1CCNCC1 ZINC000169362607 581097454 /nfs/dbraw/zinc/09/74/54/581097454.db2.gz GUDFNEWEEHZYCE-MDVLPONGSA-N 1 3 499.663 3.010 1 0 JGAFHO NCCC[NH2+]CCCCCCCCNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCc1ccccc1 ZINC000027649683 563048528 /nfs/dbraw/zinc/04/85/28/563048528.db2.gz BDPLRFUJKHTNIZ-HHHXNRCGSA-N 1 3 496.696 3.448 1 0 JGAFHO COC[C@@H]1CCCN1Cc1ccc(C(=O)N(CCc2ccccc2OC)[C@H]2CC[NH2+]C2)cc1 ZINC000028823670 563081611 /nfs/dbraw/zinc/08/16/11/563081611.db2.gz NOQHHDCNSWECFD-DQEYMECFSA-N 1 3 451.611 3.353 1 0 JGAFHO C[NH+]1CCC(NCc2cccc(-c3ccc(S(=O)(=O)NCCc4ccccn4)cc3)c2)CC1 ZINC000045191179 563175767 /nfs/dbraw/zinc/17/57/67/563175767.db2.gz GQAIGIFFKGMODU-UHFFFAOYSA-N 1 3 464.635 3.453 1 0 JGAFHO