smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]CCCC[NH2+]CCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1O[C@H]1C(=O)[O-] ZINC000013369643 560215053 /nfs/dbraw/zinc/21/50/53/560215053.db2.gz PRCZPOBZJVCPKL-YESZJQIVSA-N 1 0 422.482 -0.894 1 0 in-vitro HBAFRO [NH3+]CCCC[NH2+]CCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1O[C@H]1C(=O)[O-] ZINC000013369647 560215055 /nfs/dbraw/zinc/21/50/55/560215055.db2.gz PRCZPOBZJVCPKL-GVDBMIGSSA-N 1 0 422.482 -0.894 1 0 in-vitro HBAFRO [NH3+]CCCC[NH2+]CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1O[C@H]1C(=O)[O-] ZINC000013369651 560215074 /nfs/dbraw/zinc/21/50/74/560215074.db2.gz LYAOVDVXUUARTK-YESZJQIVSA-N 1 0 406.483 -0.599 1 0 in-vitro HBAFRO [NH3+]CCCC[NH2+]CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1O[C@H]1C(=O)[O-] ZINC000013369655 560215234 /nfs/dbraw/zinc/21/52/34/560215234.db2.gz LYAOVDVXUUARTK-GVDBMIGSSA-N 1 0 406.483 -0.599 1 0 in-vitro HBAFRO [NH3+]CCC[NH2+]CCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1O[C@H]1C(=O)[O-] ZINC000013369659 560215198 /nfs/dbraw/zinc/21/51/98/560215198.db2.gz MQQOZPYNKMAOLT-YESZJQIVSA-N 1 0 422.482 -0.894 1 0 in-vitro HBAFRO [NH3+]CCC[NH2+]CCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1O[C@H]1C(=O)[O-] ZINC000013369663 560215240 /nfs/dbraw/zinc/21/52/40/560215240.db2.gz MQQOZPYNKMAOLT-GVDBMIGSSA-N 1 0 422.482 -0.894 1 0 in-vitro HBAFRO [NH3+]CCC[NH2+]CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1O[C@H]1C(=O)[O-] ZINC000013369667 560215235 /nfs/dbraw/zinc/21/52/35/560215235.db2.gz VMUJCCBLIGGNAX-YESZJQIVSA-N 1 0 406.483 -0.599 1 0 in-vitro HBAFRO [NH3+]CCC[NH2+]CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1O[C@H]1C(=O)[O-] ZINC000013369671 560215212 /nfs/dbraw/zinc/21/52/12/560215212.db2.gz VMUJCCBLIGGNAX-GVDBMIGSSA-N 1 0 406.483 -0.599 1 0 in-vitro HBAFRO Nc1nc(N2CC[N@@H+]3C[C@@H](Cn4cnnn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585863 581095963 /nfs/dbraw/zinc/09/59/63/581095963.db2.gz UBXUIXVKKIUXSY-STQMWFEESA-N 1 0 422.457 -0.051 1 0 HBAFRO [NH3+][C@H](CCC/C=C(\CC[C@@H]([NH3+])C(=O)[O-])C[NH2+]CCCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000014589178 571714345 /nfs/dbraw/zinc/71/43/45/571714345.db2.gz ZUXGPPMNMKSOEO-VFSNDYEFSA-N 1 0 402.492 -0.141 1 0 endogenous,in-man HBAFRO [NH3+][C@H](CCC/C=C(\CC[C@@H]([NH3+])C(=O)[O-])C[NH2+]CCCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000014589179 571714152 /nfs/dbraw/zinc/71/41/52/571714152.db2.gz ZUXGPPMNMKSOEO-LUFDZTHASA-N 1 0 402.492 -0.141 1 0 endogenous,in-man HBAFRO [NH3+][C@H](CCC/C=C(\CC[C@H]([NH3+])C(=O)[O-])C[NH2+]CCCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000014589180 571714123 /nfs/dbraw/zinc/71/41/23/571714123.db2.gz ZUXGPPMNMKSOEO-HRSPRXKWSA-N 1 0 402.492 -0.141 1 0 endogenous,in-man HBAFRO [NH3+][C@H](CCC/C=C(\CC[C@H]([NH3+])C(=O)[O-])C[NH2+]CCCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000014589181 571714157 /nfs/dbraw/zinc/71/41/57/571714157.db2.gz ZUXGPPMNMKSOEO-PDWYJCOFSA-N 1 0 402.492 -0.141 1 0 endogenous,in-man HBAFRO [NH3+]CCCC[NH2+]CCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1O[C@@H]1C(=O)[O-] ZINC000014853171 560227139 /nfs/dbraw/zinc/22/71/39/560227139.db2.gz PRCZPOBZJVCPKL-BBWFWOEESA-N 1 0 422.482 -0.894 1 0 in-vitro HBAFRO [NH3+]CCCC[NH2+]CCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1O[C@@H]1C(=O)[O-] ZINC000014853177 560227199 /nfs/dbraw/zinc/22/71/99/560227199.db2.gz PRCZPOBZJVCPKL-ULQDDVLXSA-N 1 0 422.482 -0.894 1 0 in-vitro HBAFRO [NH3+]CCCC[NH2+]CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1O[C@@H]1C(=O)[O-] ZINC000014853183 560227167 /nfs/dbraw/zinc/22/71/67/560227167.db2.gz LYAOVDVXUUARTK-BBWFWOEESA-N 1 0 406.483 -0.599 1 0 in-vitro HBAFRO [NH3+]CCCC[NH2+]CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1O[C@@H]1C(=O)[O-] ZINC000014853189 560227087 /nfs/dbraw/zinc/22/70/87/560227087.db2.gz LYAOVDVXUUARTK-ULQDDVLXSA-N 1 0 406.483 -0.599 1 0 in-vitro HBAFRO [NH3+]CCC[NH2+]CCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1O[C@@H]1C(=O)[O-] ZINC000014853195 560227145 /nfs/dbraw/zinc/22/71/45/560227145.db2.gz MQQOZPYNKMAOLT-BBWFWOEESA-N 1 0 422.482 -0.894 1 0 in-vitro HBAFRO [NH3+]CCC[NH2+]CCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1O[C@@H]1C(=O)[O-] ZINC000014853200 560227068 /nfs/dbraw/zinc/22/70/68/560227068.db2.gz MQQOZPYNKMAOLT-ULQDDVLXSA-N 1 0 422.482 -0.894 1 0 in-vitro HBAFRO [NH3+]CCC[NH2+]CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1O[C@@H]1C(=O)[O-] ZINC000014853208 560227210 /nfs/dbraw/zinc/22/72/10/560227210.db2.gz VMUJCCBLIGGNAX-BBWFWOEESA-N 1 0 406.483 -0.599 1 0 in-vitro HBAFRO [NH3+]CCC[NH2+]CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1O[C@@H]1C(=O)[O-] ZINC000014853215 560227111 /nfs/dbraw/zinc/22/71/11/560227111.db2.gz VMUJCCBLIGGNAX-ULQDDVLXSA-N 1 0 406.483 -0.599 1 0 in-vitro HBAFRO COCc1nsc(N2CCN(C(=O)[C@@H]3C[NH2+][C@H](C(=O)N4CCCC4)C3)CC2)n1 ZINC000029130498 581096090 /nfs/dbraw/zinc/09/60/90/581096090.db2.gz GJLJHOIRXPMROL-KBPBESRZSA-N 1 0 408.528 -0.066 1 0 HBAFRO CC(=O)N1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CCCCCC[C@H](O)[C@@H](O)[C@H]1CCCC[NH2+]1 ZINC000034650777 291161964 /nfs/dbraw/zinc/16/19/64/291161964.db2.gz QDFQIFQCFMZYDE-VLPZOFFVSA-N 1 0 402.532 -0.496 1 0 biogenic,in-vitro HBAFRO CC[N@@H+]1C[C@]2(C)C=C[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](O)[C@@H]32)[C@@H]14 ZINC000070454416 291164050 /nfs/dbraw/zinc/16/40/50/291164050.db2.gz DTGBDZOZFYXFTM-RQKXAZRZSA-N 1 0 407.507 -0.888 1 0 biogenic,in-vitro HBAFRO CC[N@@H+]1C[C@]2(C)C=C[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](O)[C@@H]32)[C@@H]14 ZINC000085507163 291164084 /nfs/dbraw/zinc/16/40/84/291164084.db2.gz DTGBDZOZFYXFTM-AGXMOITISA-N 1 0 407.507 -0.888 1 0 biogenic,in-vitro HBAFRO C[NH2+]CC[C@H](C)CCc1ccc2[nH]cc(OC(=O)[C@@H]3O[C@@](O)(CO)[C@H](O)[C@H]3O)c2c1 ZINC000085569268 291165014 /nfs/dbraw/zinc/16/50/14/291165014.db2.gz BKTPEDRQFCEDTQ-FCUHWUIPSA-N 1 0 421.470 -0.161 1 0 biogenic,in-vitro HBAFRO COc1cc(/C=C/C(=O)O[C@@H]2[C@H](OC(C)=O)[C@@H](O)[C@@H]3C[NH2+]C[C@@]2(O)O3)ccc1O ZINC000085595416 291166192 /nfs/dbraw/zinc/16/61/92/291166192.db2.gz CVBNKDYVYOYYAI-LPPWUIKDSA-N 1 0 409.391 -0.691 1 0 biogenic,in-vitro HBAFRO CC[N@@H+]1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H]([C@H](O)[C@@H]32)[C@@H]14 ZINC000095918619 291164494 /nfs/dbraw/zinc/16/44/94/291164494.db2.gz FNRMXORIKJLSGX-YOVZJVLUSA-N 1 0 423.550 -0.152 1 0 biogenic,in-vitro HBAFRO CC[N@@H+]1C[C@]2(COC)CC[C@@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@@](O)([C@@H](C[C@@H]32)[C@@H]14)[C@@H](O)[C@@H]6OC ZINC000095918620 291164492 /nfs/dbraw/zinc/16/44/92/291164492.db2.gz VPFSENNXPMNKNH-VJXJTACOSA-N 1 0 423.550 -0.152 1 0 biogenic,in-vitro HBAFRO CC[N@@H+]1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]2C[C@@](O)([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2O ZINC000095918898 291164075 /nfs/dbraw/zinc/16/40/75/291164075.db2.gz SAENAALZZONVML-KPTQCIDWSA-N 1 0 409.523 -0.520 1 0 biogenic,in-vitro HBAFRO