smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH2+][C@H](C(=O)N[C@@H]1C=C(C(=O)N[C@H](Cc2ccccc2)C(N)=O)C[C@@H](O)[C@@H]1O)C(C)C ZINC000003840095 291301465 /nfs/dbraw/zinc/30/14/65/291301465.db2.gz YKJFVOFADUMRST-IEWDOMPSSA-N 1 0 432.521 -1.020 40 0 biogenic,in-vitro IAABRO CC(C)[C@@H]([NH3+])C(=O)N[C@@H]1C=C(C(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O)C[C@@H](O)[C@@H]1O ZINC000004200819 291300781 /nfs/dbraw/zinc/30/07/81/291300781.db2.gz PBVLZKLEZAHMNO-RYMFRWLXSA-N 1 0 434.515 -3.089 40 0 biogenic,in-vitro IAABRO CS(=O)(=O)CC[C@H](NC(=O)C1=C[C@@H](NC(=O)[C@H]2CCC[NH2+]2)[C@@H](O)[C@H](O)C1)C(N)=O ZINC000004200822 291302576 /nfs/dbraw/zinc/30/25/76/291302576.db2.gz LDCRZKYJCUGBPC-RYMFRWLXSA-N 1 0 432.499 -3.320 40 0 biogenic,in-vitro IAABRO COc1ccc(C[C@H]([NH3+])C(=O)N[C@H]2[C@@H](O)[C@@H](n3cnc4c3ncnc4N)O[C@H]2CO)cc1 ZINC000004830897 556014016 /nfs/dbraw/zinc/01/40/16/556014016.db2.gz FEUXXQHFLIJGOX-UZIYMEIISA-N 1 0 443.464 -1.278 40 0 IAABRO COc1ccc(C[C@@H]([NH3+])C(=O)N[C@H]2[C@@H](O)[C@@H](n3cnc4c3ncnc4N)O[C@H]2CO)cc1 ZINC000004830899 556013982 /nfs/dbraw/zinc/01/39/82/556013982.db2.gz FEUXXQHFLIJGOX-UJGBADPSSA-N 1 0 443.464 -1.278 40 0 IAABRO COc1ccc(C[C@H]([NH3+])C(=O)N[C@@H]2[C@@H](O)[C@@H](n3cnc4c3ncnc4N)O[C@H]2CO)cc1 ZINC000004830900 556013956 /nfs/dbraw/zinc/01/39/56/556013956.db2.gz FEUXXQHFLIJGOX-SXFSZDQFSA-N 1 0 443.464 -1.278 40 0 IAABRO COc1ccc(C[C@@H]([NH3+])C(=O)N[C@@H]2[C@@H](O)[C@@H](n3cnc4c3ncnc4N)O[C@H]2CO)cc1 ZINC000004830901 556014062 /nfs/dbraw/zinc/01/40/62/556014062.db2.gz FEUXXQHFLIJGOX-YACFAAQJSA-N 1 0 443.464 -1.278 40 0 IAABRO O=C(N[C@H]1CCCNC1=O)[C@H]1CN(C(=O)c2cnccn2)CCN1C(=O)C1CC[NH2+]CC1 ZINC000005433682 291303744 /nfs/dbraw/zinc/30/37/44/291303744.db2.gz FXPXGMAEYSVEPC-DOTOQJQBSA-N 1 0 443.508 -1.476 40 0 biogenic,in-vitro IAABRO CC(C)NC(=O)C[C@@H]1O[C@H](C[NH2+]C[C@H]2O[C@@H](CC(=O)NC(C)C)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O ZINC000015675160 560095047 /nfs/dbraw/zinc/09/50/47/560095047.db2.gz YMYAMFHFWPHCLS-RDJRKJBWSA-N 1 0 447.529 -2.616 40 0 biogenic,in-vitro IAABRO COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(C)C)C(C)C ZINC000015721561 556544962 /nfs/dbraw/zinc/54/49/62/556544962.db2.gz DNARUNJLGFXUOM-GCPZOVCVSA-N 1 0 445.517 -2.491 40 0 IAABRO COC(=O)C1=C[C@H]([NH3+])[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1 ZINC000044964260 557541650 /nfs/dbraw/zinc/54/16/50/557541650.db2.gz LWRWOGLOMFAFCK-IIHMKKKESA-N 1 0 430.410 -1.299 40 0 IAABRO O=S1(=O)CCN(Cc2cn(C[C@H]3C[C@@H]([NH2+]Cc4cccnc4)[C@H](O)[C@@H]3O)nn2)CC1 ZINC000225501259 291304022 /nfs/dbraw/zinc/30/40/22/291304022.db2.gz NUWVJRUSGZJJLX-OWYHZJEWSA-N 1 0 436.538 -1.196 40 0 biogenic,in-vitro IAABRO Cn1ccnc1C[NH2+][C@@H]1C[C@H](Cn2cc(CN3CCS(=O)(=O)CC3)nn2)[C@@H](O)[C@H]1O ZINC000225501395 291303597 /nfs/dbraw/zinc/30/35/97/291303597.db2.gz NGBOQMODUZYFDN-UWIFEVILSA-N 1 0 439.542 -1.858 40 0 biogenic,in-vitro IAABRO O=c1[nH]cnc2c1nc(N1CCN(C[C@@H](O)CO)CC1)n2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O ZINC000253561387 569208812 /nfs/dbraw/zinc/20/88/12/569208812.db2.gz CBFLAXHZRPKUSN-AVDOMFJMSA-N 1 0 426.430 -3.381 40 0 IAABRO O=c1[nH]cnc2c1nc(N1CCN(C[C@@H](O)CO)CC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000253561388 569208848 /nfs/dbraw/zinc/20/88/48/569208848.db2.gz CBFLAXHZRPKUSN-HSEKGRGVSA-N 1 0 426.430 -3.381 40 0 IAABRO O=c1[nH]cnc2c1nc(N1CCN(C[C@@H](O)CO)CC1)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O ZINC000253561389 569208875 /nfs/dbraw/zinc/20/88/75/569208875.db2.gz CBFLAXHZRPKUSN-SRCWZXTASA-N 1 0 426.430 -3.381 40 0 IAABRO O=c1[nH]cnc2c1nc(N1CCN(C[C@@H](O)CO)CC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000253561390 569208870 /nfs/dbraw/zinc/20/88/70/569208870.db2.gz CBFLAXHZRPKUSN-ZGOQAQPGSA-N 1 0 426.430 -3.381 40 0 IAABRO CC(=O)NCCCC[C@H]([NH3+])C(=O)N1C[C@@H](n2cnc3c2ncnc3N)[C@](C)(O)C[C@H](O)C1 ZINC000257231465 568679696 /nfs/dbraw/zinc/67/96/96/568679696.db2.gz GGUKLLHTEUETFV-UJKGCTCZSA-N 1 0 448.528 -1.073 40 0 IAABRO CC(=O)NCCCC[C@H]([NH3+])C(=O)N1C[C@H](O)C[C@](C)(O)[C@@H](n2cnc3c2ncnc3N)C1 ZINC000257231466 568679565 /nfs/dbraw/zinc/67/95/65/568679565.db2.gz GGUKLLHTEUETFV-XGKMFUNXSA-N 1 0 448.528 -1.073 40 0 IAABRO COCC(=O)NC[C@]1(O)C[N@H+](Cc2ccc(OCC(=O)N3CCOCC3)cc2)C[C@H]1O ZINC000257239499 556710319 /nfs/dbraw/zinc/71/03/19/556710319.db2.gz HPOGCRXLPXLVNP-NQIIRXRSSA-N 1 0 437.493 -1.406 40 0 IAABRO NC(=O)CC[NH+]1CCC(C(=O)N2CCOC[C@](O)(CNC(=O)c3ccccn3)C2)CC1 ZINC000257240469 568684139 /nfs/dbraw/zinc/68/41/39/568684139.db2.gz HTPXYHUKRKTZIA-NRFANRHFSA-N 1 0 433.509 -1.011 40 0 IAABRO NC(=O)CC[NH+]1CCC(C(=O)N2CCOC[C@@](O)(CNC(=O)c3ccccn3)C2)CC1 ZINC000257240470 568684002 /nfs/dbraw/zinc/68/40/02/568684002.db2.gz HTPXYHUKRKTZIA-OAQYLSRUSA-N 1 0 433.509 -1.011 40 0 IAABRO CC(=O)NCCCC[C@H]([NH3+])C(=O)N1C[C@H](O)C[C@](C)(O)[C@@H](n2cc(C)c(=O)[nH]c2=O)C1 ZINC000257257072 568691720 /nfs/dbraw/zinc/69/17/20/568691720.db2.gz KNYSRPBRPZKNPU-OLPIVMHESA-N 1 0 439.513 -1.224 40 0 IAABRO Cc1cc(S(N)(=O)=O)ccc1OCC(=O)N1CC[C@@H](O)[C@@H](O)[C@H](N2CCOCC2)C1 ZINC000257262296 568694233 /nfs/dbraw/zinc/69/42/33/568694233.db2.gz LKWJTCPAYWGJHI-MDZRGWNJSA-N 1 0 443.522 -1.324 40 0 IAABRO Cn1c2c(ncn2[C@@H]2CN(C(=O)c3cccc(OCC[NH3+])c3)C[C@H]2O)c(=O)n(C)c1=O ZINC000257286168 568705124 /nfs/dbraw/zinc/70/51/24/568705124.db2.gz PKORPTWQBGHSGV-HUUCEWRRSA-N 1 0 428.449 -1.171 40 0 IAABRO NC(=O)C1CC[NH+](CCC(=O)N2CCOC[C@](O)(CNC(=O)c3ccccn3)C2)CC1 ZINC000257312343 568716524 /nfs/dbraw/zinc/71/65/24/568716524.db2.gz UNMNOZRUOJZDNX-NRFANRHFSA-N 1 0 433.509 -1.011 40 0 IAABRO NC(=O)C1CC[NH+](CCC(=O)N2CCOC[C@@](O)(CNC(=O)c3ccccn3)C2)CC1 ZINC000257312344 568716526 /nfs/dbraw/zinc/71/65/26/568716526.db2.gz UNMNOZRUOJZDNX-OAQYLSRUSA-N 1 0 433.509 -1.011 40 0 IAABRO C[C@]1(O)CC2(CCN(C(=O)CC[C@H]([NH3+])C(N)=O)CC2)OC[C@@H]1n1cc(F)c(=O)[nH]c1=O ZINC000257329668 568724223 /nfs/dbraw/zinc/72/42/23/568724223.db2.gz XKYHZNDIILZVBZ-LXIYXOSZSA-N 1 0 441.460 -1.246 40 0 IAABRO CC(=O)N[C@@H](CCCC[NH3+])C(=O)N1C[C@H](O)C[C@](C)(O)[C@@H](n2cc(C)c(=O)[nH]c2=O)C1 ZINC000257340932 568728952 /nfs/dbraw/zinc/72/89/52/568728952.db2.gz ZIDZTSJHPQCOHT-OLPIVMHESA-N 1 0 439.513 -1.224 40 0 IAABRO Cn1c2ncn([C@H]3CC4(CCN(C(=O)CC[NH3+])CC4)OC[C@]3(C)O)c2c(=O)n(C)c1=O ZINC000585283846 557223046 /nfs/dbraw/zinc/22/30/46/557223046.db2.gz CTMIAPRCPQUNID-DJJJIMSYSA-N 1 0 434.497 -1.144 40 0 IAABRO Cn1c2ncn([C@H]3CN(C(=O)C4CC[NH2+]CC4)C[C@H](O)C[C@]3(C)O)c2c(=O)n(C)c1=O ZINC000585284624 557224089 /nfs/dbraw/zinc/22/40/89/557224089.db2.gz GLIJYPNESWTAEP-CKNLXJGOSA-N 1 0 434.497 -1.681 40 0 IAABRO Cn1c2ncn([C@@H]3CN(C(=O)C4CC[NH2+]CC4)C[C@@H](O)C[C@@]3(C)O)c2c(=O)n(C)c1=O ZINC000585284632 557224251 /nfs/dbraw/zinc/22/42/51/557224251.db2.gz GLIJYPNESWTAEP-LRDNONRASA-N 1 0 434.497 -1.681 40 0 IAABRO Cn1c2ncn([C@H]3CN(C(=O)[C@@H]4CCCC[NH2+]4)C[C@H](O)C[C@]3(C)O)c2c(=O)n(C)c1=O ZINC000585286785 557225652 /nfs/dbraw/zinc/22/56/52/557225652.db2.gz UYARSBCXJUVXFK-HFUQMLBGSA-N 1 0 434.497 -1.539 40 0 IAABRO Cn1c2ncn([C@@H]3CN(C(=O)[C@@H]4CCCC[NH2+]4)C[C@@H](O)C[C@@]3(C)O)c2c(=O)n(C)c1=O ZINC000585286787 557225630 /nfs/dbraw/zinc/22/56/30/557225630.db2.gz UYARSBCXJUVXFK-LKWXMQFFSA-N 1 0 434.497 -1.539 40 0 IAABRO Cn1c2ncn([C@@H]3CN(C(=O)[C@H]4CCC[NH2+]C4)C[C@@H](O)C[C@@]3(C)O)c2c(=O)n(C)c1=O ZINC000585286916 557225628 /nfs/dbraw/zinc/22/56/28/557225628.db2.gz XKSZOHDVFKGRDW-LKWXMQFFSA-N 1 0 434.497 -1.681 40 0 IAABRO Cn1c2ncn([C@@H]3CN(C(=O)[C@@H]4CCC[NH2+]C4)C[C@@H](O)C[C@@]3(C)O)c2c(=O)n(C)c1=O ZINC000585286917 557225654 /nfs/dbraw/zinc/22/56/54/557225654.db2.gz XKSZOHDVFKGRDW-MWBIGIAMSA-N 1 0 434.497 -1.681 40 0 IAABRO Cn1c2ncn([C@H]3CN(C(=O)[C@H]4CCC[NH2+]C4)C[C@H](O)C[C@]3(C)O)c2c(=O)n(C)c1=O ZINC000585286918 557225612 /nfs/dbraw/zinc/22/56/12/557225612.db2.gz XKSZOHDVFKGRDW-PSUSHLJKSA-N 1 0 434.497 -1.681 40 0 IAABRO Cn1c2ncn([C@@H]3COC4(CCN(C(=O)CC[NH3+])CC4)C[C@@]3(C)O)c2c(=O)n(C)c1=O ZINC000585287037 557225976 /nfs/dbraw/zinc/22/59/76/557225976.db2.gz ZUQWSDARLUTEGK-BFUOFWGJSA-N 1 0 434.497 -1.144 40 0 IAABRO CC(C)C[C@H]([NH3+])C(=O)N1C[C@H](O)C[C@](C)(O)[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C1 ZINC000585290528 557227742 /nfs/dbraw/zinc/22/77/42/557227742.db2.gz FFMPXKQMGDIWEU-HFUQMLBGSA-N 1 0 436.513 -1.308 40 0 IAABRO CC(C)C[C@H]([NH3+])C(=O)N1C[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)[C@](C)(O)C[C@H](O)C1 ZINC000585290535 568619234 /nfs/dbraw/zinc/61/92/34/568619234.db2.gz FFMPXKQMGDIWEU-LKWXMQFFSA-N 1 0 436.513 -1.308 40 0 IAABRO CS(=O)(=O)N1CCC([NH2+]C[C@]2(O)CN(S(=O)(=O)c3ccccc3)C[C@H]2O)CC1 ZINC000585290841 557228370 /nfs/dbraw/zinc/22/83/70/557228370.db2.gz GGPISWQYNHCSNR-SJORKVTESA-N 1 0 433.552 -1.204 40 0 IAABRO CCCC[C@H]([NH3+])C(=O)N1C[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)[C@](C)(O)C[C@H](O)C1 ZINC000585292260 557230372 /nfs/dbraw/zinc/23/03/72/557230372.db2.gz ZKZPXGQZASOBGK-LKWXMQFFSA-N 1 0 436.513 -1.164 40 0 IAABRO CN1CCC([NH2+]C[C@H]2O[C@@H]3C[C@@H](CC(=O)N4CCS(=O)(=O)CC4)O[C@@H]3[C@@H]2O)CC1 ZINC000604381953 557236866 /nfs/dbraw/zinc/23/68/66/557236866.db2.gz WMOLVAJNZLKSCL-SGFSRKTBSA-N 1 0 431.555 -1.397 40 0 biogenic,in-vitro IAABRO COC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([NH3+])[C@@H](C)O)C(C)C)C(C)C ZINC000644163775 557093728 /nfs/dbraw/zinc/09/37/28/557093728.db2.gz DNARUNJLGFXUOM-OBRUSBNWSA-N 1 0 445.517 -2.491 40 0 IAABRO COC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([NH3+])[C@H](C)O)C(C)C)C(C)C ZINC000644163776 557093714 /nfs/dbraw/zinc/09/37/14/557093714.db2.gz DNARUNJLGFXUOM-ULQWKZLWSA-N 1 0 445.517 -2.491 40 0 IAABRO COC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])[C@H](C)O)C(C)C)C(C)C ZINC000644163777 557093597 /nfs/dbraw/zinc/09/35/97/557093597.db2.gz DNARUNJLGFXUOM-XSXPHNMFSA-N 1 0 445.517 -2.491 40 0 IAABRO COC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(C)C)C(C)C ZINC000644163778 557093676 /nfs/dbraw/zinc/09/36/76/557093676.db2.gz DNARUNJLGFXUOM-ZVJHWVFESA-N 1 0 445.517 -2.491 40 0 IAABRO