smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH2+]CCCCC(OC(C)=O)OC(C)=O)[C@H](O)[C@H](C)O1 ZINC000003915359 561684690 /nfs/dbraw/zinc/68/46/90/561684690.db2.gz RBQJFBGSQDDJKT-YTHWRKCVSA-N 0 3 729.732 1.255 1 10 KDCFHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH2+]CCCCC(OC(C)=O)OC(C)=O)[C@H](O)[C@H](C)O1 ZINC000003915359 561684689 /nfs/dbraw/zinc/68/46/89/561684689.db2.gz RBQJFBGSQDDJKT-YTHWRKCVSA-N 0 3 729.732 1.255 1 10 KDCFHN COc1cccc2c1C(=N)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000005411785 561695952 /nfs/dbraw/zinc/69/59/52/561695952.db2.gz BLLIIPIJZPKUEG-DBNBKKDYSA-N 0 3 526.542 1.214 1 10 KDCFHN COc1cccc2c1C(=N)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000005411788 561695980 /nfs/dbraw/zinc/69/59/80/561695980.db2.gz BLLIIPIJZPKUEG-HPTNQIKVSA-N 0 3 526.542 1.214 1 10 KDCFHN CSCC[C@@H](N)C(=O)NCCNc1ccc(NCCNC(=O)[C@@H](N)CCSC)c2c1C(=O)c1ccccc1C2=O ZINC000005542831 561696300 /nfs/dbraw/zinc/69/63/00/561696300.db2.gz BHBWSRDZPMNWRN-BGYRXZFFSA-N 0 3 586.784 1.679 1 10 KDCFHN CSCC[C@@H](N)C(=O)NCCNc1ccc(NCCNC(=O)[C@H](N)CCSC)c2c1C(=O)c1ccccc1C2=O ZINC000005542834 561696283 /nfs/dbraw/zinc/69/62/83/561696283.db2.gz BHBWSRDZPMNWRN-WOJBJXKFSA-N 0 3 586.784 1.679 1 10 KDCFHN CSCC[C@H](N)C(=O)NCCNc1ccc(NCCNC(=O)[C@@H](N)CCSC)c2c1C(=O)c1ccccc1C2=O ZINC000005542836 561696305 /nfs/dbraw/zinc/69/63/05/561696305.db2.gz BHBWSRDZPMNWRN-PMACEKPBSA-N 0 3 586.784 1.679 1 10 KDCFHN COc1cccc2c1C(=N)c1c([O-])c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@@H](O)[C@H](C)O1 ZINC000008682290 561707342 /nfs/dbraw/zinc/70/73/42/561707342.db2.gz BLLIIPIJZPKUEG-RUHBSJOASA-N 0 3 526.542 1.214 1 10 KDCFHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1 ZINC000011592929 553339209 /nfs/dbraw/zinc/33/92/09/553339209.db2.gz STQGQHZAVUOBTE-UTZOYOBFSA-N 0 3 527.526 1.029 1 10 KDCFHN COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H]([NH3+])C[C@@H](C)O1 ZINC000011592968 561709771 /nfs/dbraw/zinc/70/97/71/561709771.db2.gz ITSGNOIFAJAQHJ-HWDYCMBPSA-N 0 3 527.526 1.031 1 10 KDCFHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H]([NH3+])C[C@@H](C)O1 ZINC000011592968 561709769 /nfs/dbraw/zinc/70/97/69/561709769.db2.gz ITSGNOIFAJAQHJ-HWDYCMBPSA-N 0 3 527.526 1.031 1 10 KDCFHN COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([NH2+]CCCCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@H](C)O1 ZINC000026256666 561774934 /nfs/dbraw/zinc/77/49/34/561774934.db2.gz RBQJFBGSQDDJKT-LPWXWYPXSA-N 0 3 729.732 1.255 1 10 KDCFHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([NH2+]CCCCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@H](C)O1 ZINC000026256666 561774932 /nfs/dbraw/zinc/77/49/32/561774932.db2.gz RBQJFBGSQDDJKT-LPWXWYPXSA-N 0 3 729.732 1.255 1 10 KDCFHN COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH2+]CCCCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@H](C)O1 ZINC000026256673 561774964 /nfs/dbraw/zinc/77/49/64/561774964.db2.gz RBQJFBGSQDDJKT-BEGNMSIHSA-N 0 3 729.732 1.255 1 10 KDCFHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH2+]CCCCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@H](C)O1 ZINC000026256673 561774962 /nfs/dbraw/zinc/77/49/62/561774962.db2.gz RBQJFBGSQDDJKT-BEGNMSIHSA-N 0 3 729.732 1.255 1 10 KDCFHN COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([NH2+]CCCCC(OC(C)=O)OC(C)=O)[C@H](O)[C@H](C)O1 ZINC000026256680 561774918 /nfs/dbraw/zinc/77/49/18/561774918.db2.gz RBQJFBGSQDDJKT-SOWTWZGFSA-N 0 3 729.732 1.255 1 10 KDCFHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([NH2+]CCCCC(OC(C)=O)OC(C)=O)[C@H](O)[C@H](C)O1 ZINC000026256680 561774916 /nfs/dbraw/zinc/77/49/16/561774916.db2.gz RBQJFBGSQDDJKT-SOWTWZGFSA-N 0 3 729.732 1.255 1 10 KDCFHN C[C@@H]1O[C@H](O[C@H]2C[C@](O)(C(=O)NCc3ccccc3)Cc3c(O)c4c(c([O-])c32)C(=O)c2ccccc2C4=O)C[C@@H]([NH3+])[C@@H]1O ZINC000026470155 561790294 /nfs/dbraw/zinc/79/02/94/561790294.db2.gz ZDTUTCRACIUUOC-XROVYANXSA-N 0 3 588.613 1.748 1 10 KDCFHN COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH2+]C2CCOCC2)[C@@H](O)[C@@H](C)O1 ZINC000026478764 561791393 /nfs/dbraw/zinc/79/13/93/561791393.db2.gz HGEMASNMQOZQDO-OFGKELOYSA-N 0 3 611.644 1.839 1 10 KDCFHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH2+]C2CCOCC2)[C@@H](O)[C@@H](C)O1 ZINC000026478764 561791392 /nfs/dbraw/zinc/79/13/92/561791392.db2.gz HGEMASNMQOZQDO-OFGKELOYSA-N 0 3 611.644 1.839 1 10 KDCFHN CN(C)CCNC(=O)c1cccc2nc3ccc4c(cccc4N(S(C)(=O)=O)S(C)(=O)=O)c3nc21 ZINC000027857553 561886598 /nfs/dbraw/zinc/88/65/98/561886598.db2.gz CNBQBPKRILBEEG-UHFFFAOYSA-N 0 3 515.617 1.953 1 10 KDCFHN O=C(CCN1CCN(CCCO)CC1)Nc1ccc(NC(=O)CCN2CCN(CCCO)CC2)c2c1C(=O)c1ccccc1C2=O ZINC000027985967 561892181 /nfs/dbraw/zinc/89/21/81/561892181.db2.gz DZXWBMPBVLCPRD-UHFFFAOYSA-N 0 3 634.778 1.119 1 10 KDCFHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@@H](C)O1 ZINC000028257604 561911759 /nfs/dbraw/zinc/91/17/59/561911759.db2.gz CHQMQLOAJJBABN-VRORLZBKSA-N 0 3 601.630 1.289 1 10 KDCFHN CCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([NH3+])[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000028262246 561912333 /nfs/dbraw/zinc/91/23/33/561912333.db2.gz URBSPOJXXBMEIV-COXANPJNSA-N 0 3 615.657 1.679 1 10 KDCFHN COCCOc1ccc(N2CCN(CCn3cnc4c5nc(-c6ccccn6)nn5c(N)nc43)CC2)cc1 ZINC000028877595 561976056 /nfs/dbraw/zinc/97/60/56/561976056.db2.gz QWAQFKPHWVBFHJ-UHFFFAOYSA-N 0 3 514.594 1.966 1 10 KDCFHN COCCOc1ccc(N2CCN(CCn3cnc4c5nc(-c6cccc[n+]6[O-])nn5c(N)nc43)CC2)cc1 ZINC000028877602 561976020 /nfs/dbraw/zinc/97/60/20/561976020.db2.gz SOIBSPQXUKWZQX-UHFFFAOYSA-N 0 3 530.593 1.204 1 10 KDCFHN CC(C)(C)OC[C@H](N)C(=O)NCCNc1ccc(NCCNC(=O)[C@@H](N)COC(C)(C)C)c2c1C(=O)c1ccccc1C2=O ZINC000029131544 562003206 /nfs/dbraw/zinc/00/32/06/562003206.db2.gz NZDIJXOFSTYGSD-VXKWHMMOSA-N 0 3 610.756 1.803 1 10 KDCFHN CN1CCN(CCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CCN4CCN(C)CC4)cc2C3=O)CC1 ZINC000029218722 562006835 /nfs/dbraw/zinc/00/68/35/562006835.db2.gz GGPVROOIBXBHLG-UHFFFAOYSA-N 0 3 546.672 1.614 1 10 KDCFHN CCOC(=O)CSCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([NH3+])[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000029316980 562012605 /nfs/dbraw/zinc/01/26/05/562012605.db2.gz WYRVMKIPPWWNDL-CJYZVZGHSA-N 0 3 645.683 1.305 1 10 KDCFHN CO[C@H]1[C@@H](C)O[C@@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c([O-])c32)C(=O)c2ccccc2C4=O)C[C@H]1[NH3+] ZINC000040688965 562078942 /nfs/dbraw/zinc/07/89/42/562078942.db2.gz BVNZPUADDUVIQQ-VVFRQPHBSA-N 0 3 511.527 1.674 1 10 KDCFHN CO[C@@H]1[C@H]([NH3+])C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c([O-])c32)C(=O)c2ccccc2C4=O)O[C@H]1C ZINC000040688966 562078966 /nfs/dbraw/zinc/07/89/66/562078966.db2.gz BVNZPUADDUVIQQ-MVJRPLQYSA-N 0 3 511.527 1.674 1 10 KDCFHN CC[C@H](C)[C@H](N)C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)[C@@H](N)[C@@H](C)CC)cc1C2=O ZINC000042803310 562088118 /nfs/dbraw/zinc/08/81/18/562088118.db2.gz XEYBQNZAXCGCIS-PNNQTHCFSA-N 0 3 578.670 1.318 1 10 KDCFHN CCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000043664164 562650679 /nfs/dbraw/zinc/65/06/79/562650679.db2.gz URBSPOJXXBMEIV-ZAYRGIDDSA-N 0 3 615.657 1.679 1 10 KDCFHN CCCCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c([O-])c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O ZINC000043845905 562651044 /nfs/dbraw/zinc/65/10/44/562651044.db2.gz PFTPPRQGDNJOPH-URNGZZJTSA-N 0 3 613.660 1.822 1 10 KDCFHN CCCCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O ZINC000043845905 562651043 /nfs/dbraw/zinc/65/10/43/562651043.db2.gz PFTPPRQGDNJOPH-URNGZZJTSA-N 0 3 613.660 1.822 1 10 KDCFHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](C)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000044418391 562657268 /nfs/dbraw/zinc/65/72/68/562657268.db2.gz MMUMKCAZQQPSJR-XQHUCGAWSA-N 0 3 541.553 1.277 1 10 KDCFHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](C)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000044418397 562657310 /nfs/dbraw/zinc/65/73/10/562657310.db2.gz MMUMKCAZQQPSJR-PTOFRDPISA-N 0 3 541.553 1.277 1 10 KDCFHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000044672334 562657990 /nfs/dbraw/zinc/65/79/90/562657990.db2.gz STQGQHZAVUOBTE-IZADDALKSA-N 0 3 527.526 1.029 1 10 KDCFHN CCOC(=O)CSCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000049695199 562670283 /nfs/dbraw/zinc/67/02/83/562670283.db2.gz WYRVMKIPPWWNDL-RNBYEUTDSA-N 0 3 645.683 1.305 1 10 KDCFHN N[C@@H](Cc1ccccc1)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)NCCNC(=O)[C@@H](N)Cc3ccccc3)ccc1C2=O ZINC000049823080 562686988 /nfs/dbraw/zinc/68/69/88/562686988.db2.gz RZXMTGNUPIZJCL-ACHIHNKUSA-N 0 3 674.758 1.294 1 10 KDCFHN N[C@@H](Cc1ccccc1)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(C(=O)NCCNC(=O)[C@@H](N)Cc3ccccc3)cc1C2=O ZINC000049841396 562688301 /nfs/dbraw/zinc/68/83/01/562688301.db2.gz DSEYICFZDIKJDX-ACHIHNKUSA-N 0 3 674.758 1.294 1 10 KDCFHN N[C@@H](Cc1ccccc1)C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)[C@@H](N)Cc3ccccc3)cc1C2=O ZINC000049841419 562688332 /nfs/dbraw/zinc/68/83/32/562688332.db2.gz VWWXUMMZZXKWJM-KYJUHHDHSA-N 0 3 646.704 1.711 1 10 KDCFHN COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([NH2+]CCCCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@H](C)O1 ZINC000058487010 562698145 /nfs/dbraw/zinc/69/81/45/562698145.db2.gz RBQJFBGSQDDJKT-VTOKFXKDSA-N 0 3 729.732 1.255 1 10 KDCFHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([NH2+]CCCCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@H](C)O1 ZINC000058487010 562698144 /nfs/dbraw/zinc/69/81/44/562698144.db2.gz RBQJFBGSQDDJKT-VTOKFXKDSA-N 0 3 729.732 1.255 1 10 KDCFHN CC(=O)[C@@]1(O)C[C@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c([O-])c3c(c(O)c2C1(C)C)C(=O)c1ccccc1C3=O ZINC000058549784 562699171 /nfs/dbraw/zinc/69/91/71/562699171.db2.gz OTPATBBARNDVSI-LLHUEIGQSA-N 0 3 525.554 1.755 1 10 KDCFHN COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([NH2+]CCCCCOC(C)=O)[C@@H](O)[C@H](C)O1 ZINC000058563613 562699432 /nfs/dbraw/zinc/69/94/32/562699432.db2.gz JZGGYLZMSOOOOA-KJEXSYDDSA-N 0 3 671.696 1.366 1 10 KDCFHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([NH2+]CCCCCOC(C)=O)[C@@H](O)[C@H](C)O1 ZINC000058563613 562699431 /nfs/dbraw/zinc/69/94/31/562699431.db2.gz JZGGYLZMSOOOOA-KJEXSYDDSA-N 0 3 671.696 1.366 1 10 KDCFHN CO[C@H]1[C@@H](C)O[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c([O-])c32)C(=O)c2ccccc2C4=O)C[C@H]1[NH3+] ZINC000058568332 562699505 /nfs/dbraw/zinc/69/95/05/562699505.db2.gz BVNZPUADDUVIQQ-ZHPPTJLZSA-N 0 3 511.527 1.674 1 10 KDCFHN CNC(=[NH2+])NCc1c(CCc2ccccc2)cc2c(c1[O-])C(=O)c1c(O[C@@H]3O[C@H](CO)[C@](O)(CCc4ccnc(N)c4)[C@H](O)[C@H]3O)cc(OC)cc1C2=O ZINC000085568887 291705095 /nfs/dbraw/zinc/70/50/95/291705095.db2.gz KIMOSJNRWYXFQT-SLASGORFSA-N 0 3 741.798 1.364 1 10 biogenic,in-vitro KDCFHN COc1cc(O[C@@H]2O[C@H](CO)[C@](O)(CCc3ccnc(N)c3)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(CCc3ccc(N)nc3)cc(O)c1C2=O ZINC000085568944 565144476 /nfs/dbraw/zinc/14/44/76/565144476.db2.gz DQBMHQGKTCLKDY-CAQNPGQBSA-N 0 3 672.691 1.098 1 10 biogenic,in-vitro KDCFHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)c1ccc(C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000095560941 562763232 /nfs/dbraw/zinc/76/32/32/562763232.db2.gz YXTHQFBYDISTBB-ASXFPTBYSA-N 0 3 811.706 1.194 1 10 KDCFHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)c1ccc(C[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000095560942 562763230 /nfs/dbraw/zinc/76/32/30/562763230.db2.gz YXTHQFBYDISTBB-SNKARIDFSA-N 0 3 811.706 1.194 1 10 KDCFHN COc1cc(C=CC(=O)OCC(=O)[C@]2(O)Cc3c(O)c4c(c([O-])c3[C@@H](O[C@H]3C[C@H]([NH3+])[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)ccc1O ZINC000096937384 562804210 /nfs/dbraw/zinc/80/42/10/562804210.db2.gz FPLFGPBNNDXXRN-XOLUIRKFSA-N 0 3 719.696 1.980 1 10 KDCFHN COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H]([NH3+])C[C@H](C)O1 ZINC000105353396 562825176 /nfs/dbraw/zinc/82/51/76/562825176.db2.gz ITSGNOIFAJAQHJ-JWFVKNKTSA-N 0 3 527.526 1.031 1 10 KDCFHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H]([NH3+])C[C@H](C)O1 ZINC000105353396 562825175 /nfs/dbraw/zinc/82/51/75/562825175.db2.gz ITSGNOIFAJAQHJ-JWFVKNKTSA-N 0 3 527.526 1.031 1 10 KDCFHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H]([NH3+])[C@H](O[C@H]2CCCCO2)[C@@H](C)O1 ZINC000105397409 562825252 /nfs/dbraw/zinc/82/52/52/562825252.db2.gz KMSKQZKKOZQFFG-JLUOJGSBSA-N 0 3 627.643 1.552 1 10 KDCFHN CC(=O)OCCN1CCN(c2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCN3)cc2)CC1 ZINC000113089808 562826192 /nfs/dbraw/zinc/82/61/92/562826192.db2.gz NMUFRCQSAXYSAC-AREMUKBSSA-N 0 3 535.624 1.817 1 10 KDCFHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](OC)[C@H](C)O1 ZINC000140304467 562832940 /nfs/dbraw/zinc/83/29/40/562832940.db2.gz INLFZLFKKNEDRH-MKSXBCEGSA-N 0 3 541.553 1.683 1 10 KDCFHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@@H](OC)[C@H](C)O1 ZINC000140305902 562832956 /nfs/dbraw/zinc/83/29/56/562832956.db2.gz INLFZLFKKNEDRH-NANZRQBMSA-N 0 3 541.553 1.683 1 10 KDCFHN Nc1ccc(C[C@@H](N)C(=O)NCCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CCNC(=O)[C@H](N)Cc4ccc(N)cc4)cc2C3=O)cc1 ZINC000150523264 562843593 /nfs/dbraw/zinc/84/35/93/562843593.db2.gz HOVQRJZEOLSUPW-ROJLCIKYSA-N 0 3 704.788 1.656 1 10 KDCFHN Nc1ccc(C[C@H](N)C(=O)NCCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CCNC(=O)[C@@H](N)Cc4ccc(N)cc4)cc2C3=O)cc1 ZINC000150523265 562843608 /nfs/dbraw/zinc/84/36/08/562843608.db2.gz HOVQRJZEOLSUPW-ACHIHNKUSA-N 0 3 704.788 1.656 1 10 KDCFHN COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H]([NH2+]CCCCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@@H](C)O1 ZINC000169300444 562852822 /nfs/dbraw/zinc/85/28/22/562852822.db2.gz RBQJFBGSQDDJKT-GPASQYDESA-N 0 3 729.732 1.255 1 10 KDCFHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H]([NH2+]CCCCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@@H](C)O1 ZINC000169300444 562852821 /nfs/dbraw/zinc/85/28/21/562852821.db2.gz RBQJFBGSQDDJKT-GPASQYDESA-N 0 3 729.732 1.255 1 10 KDCFHN CC(=O)[C@@]1(O)C[C@H](O[C@@H]2C[C@H]([NH3+])[C@@H](O)[C@@H](C)O2)c2c([O-])c3c(c(O)c2C1(C)C)C(=O)c1ccccc1C3=O ZINC000169303147 562853178 /nfs/dbraw/zinc/85/31/78/562853178.db2.gz OTPATBBARNDVSI-PMEDPOHOSA-N 0 3 525.554 1.755 1 10 KDCFHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)C(C)C)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000169339650 562860430 /nfs/dbraw/zinc/86/04/30/562860430.db2.gz HBXNALGZYJRNPX-ZSUATTPTSA-N 0 3 555.580 1.665 1 10 KDCFHN COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([NH3+])C[C@@H](C)O1 ZINC000195502046 562872019 /nfs/dbraw/zinc/87/20/19/562872019.db2.gz ITSGNOIFAJAQHJ-UCNOHEQPSA-N 0 3 527.526 1.031 1 10 KDCFHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([NH3+])C[C@@H](C)O1 ZINC000195502046 562872018 /nfs/dbraw/zinc/87/20/18/562872018.db2.gz ITSGNOIFAJAQHJ-UCNOHEQPSA-N 0 3 527.526 1.031 1 10 KDCFHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000253634162 562882162 /nfs/dbraw/zinc/88/21/62/562882162.db2.gz CHQMQLOAJJBABN-IUSYZMBSSA-N 0 3 601.630 1.289 1 10 KDCFHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](C)O1 ZINC000253634165 562882159 /nfs/dbraw/zinc/88/21/59/562882159.db2.gz CHQMQLOAJJBABN-RADRQYGGSA-N 0 3 601.630 1.289 1 10 KDCFHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@H](O)[C@@H](C)O1 ZINC000253634167 562882156 /nfs/dbraw/zinc/88/21/56/562882156.db2.gz CHQMQLOAJJBABN-RNZOTDPNSA-N 0 3 601.630 1.289 1 10 KDCFHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([N+](C)(C)C)[C@H](O)[C@@H](C)O1 ZINC000254074556 717169892 /nfs/dbraw/zinc/16/98/92/717169892.db2.gz COYCQUYRQRSTMQ-HCSCLSKUSA-O 0 3 570.615 1.776 1 10 KDCFHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([N+](C)(C)C)[C@@H](O)[C@@H](C)O1 ZINC000254074560 717169946 /nfs/dbraw/zinc/16/99/46/717169946.db2.gz COYCQUYRQRSTMQ-QWUWJFFPSA-O 0 3 570.615 1.776 1 10 KDCFHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([N+](C)(C)C)[C@@H](O)[C@H](C)O1 ZINC000254074565 717169839 /nfs/dbraw/zinc/16/98/39/717169839.db2.gz COYCQUYRQRSTMQ-TWJXDSCISA-O 0 3 570.615 1.776 1 10 KDCFHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([N+](C)(C)C)[C@H](O)[C@H](C)O1 ZINC000254074568 717169742 /nfs/dbraw/zinc/16/97/42/717169742.db2.gz COYCQUYRQRSTMQ-XLCHVTAYSA-O 0 3 570.615 1.776 1 10 KDCFHN COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H]([NH2+]CCCCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@H](C)O1 ZINC000299848959 562890363 /nfs/dbraw/zinc/89/03/63/562890363.db2.gz RBQJFBGSQDDJKT-JOGBGJOKSA-N 0 3 729.732 1.255 1 10 KDCFHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H]([NH2+]CCCCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@H](C)O1 ZINC000299848959 562890362 /nfs/dbraw/zinc/89/03/62/562890362.db2.gz RBQJFBGSQDDJKT-JOGBGJOKSA-N 0 3 729.732 1.255 1 10 KDCFHN COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H]([NH2+]CCCCC(OC(C)=O)OC(C)=O)[C@H](O)[C@H](C)O1 ZINC000299848963 562890352 /nfs/dbraw/zinc/89/03/52/562890352.db2.gz RBQJFBGSQDDJKT-LKSPBCLXSA-N 0 3 729.732 1.255 1 10 KDCFHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H]([NH2+]CCCCC(OC(C)=O)OC(C)=O)[C@H](O)[C@H](C)O1 ZINC000299848963 562890351 /nfs/dbraw/zinc/89/03/51/562890351.db2.gz RBQJFBGSQDDJKT-LKSPBCLXSA-N 0 3 729.732 1.255 1 10 KDCFHN COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H]([NH2+]CCCCC(OC(C)=O)OC(C)=O)[C@H](O)[C@@H](C)O1 ZINC000299848968 562890349 /nfs/dbraw/zinc/89/03/49/562890349.db2.gz RBQJFBGSQDDJKT-MYDBLATFSA-N 0 3 729.732 1.255 1 10 KDCFHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H]([NH2+]CCCCC(OC(C)=O)OC(C)=O)[C@H](O)[C@@H](C)O1 ZINC000299848968 562890348 /nfs/dbraw/zinc/89/03/48/562890348.db2.gz RBQJFBGSQDDJKT-MYDBLATFSA-N 0 3 729.732 1.255 1 10 KDCFHN C[C@H](NC(=O)[C@@H](N)Cc1ccc(N)cc1)C(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc3ccc(N)cc3)cc1C2=O ZINC000653747686 562910516 /nfs/dbraw/zinc/91/05/16/562910516.db2.gz LIHCDMQKWKYQQV-AWMUEAEQSA-N 0 3 704.788 1.653 1 10 KDCFHN C[C@H](NC(=O)[C@H](N)Cc1ccc(N)cc1)C(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)[C@H](C)NC(=O)[C@H](N)Cc3ccc(N)cc3)cc1C2=O ZINC000653747687 562910522 /nfs/dbraw/zinc/91/05/22/562910522.db2.gz LIHCDMQKWKYQQV-PYTHCZBLSA-N 0 3 704.788 1.653 1 10 KDCFHN C[C@H](NC(=O)[C@H](N)Cc1ccc(N)cc1)C(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc3ccc(N)cc3)cc1C2=O ZINC000653747688 562910513 /nfs/dbraw/zinc/91/05/13/562910513.db2.gz LIHCDMQKWKYQQV-WHYVHFBVSA-N 0 3 704.788 1.653 1 10 KDCFHN CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(CN2CC[NH2+]CC2)c([O-])c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000653873771 562916555 /nfs/dbraw/zinc/91/65/55/562916555.db2.gz DAKDLEPIVSHAHD-HYFAYLNHSA-N 0 3 765.957 1.033 1 10 KDCFHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)c1ccc(C(N)=S)cc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000653873814 562916538 /nfs/dbraw/zinc/91/65/38/562916538.db2.gz QJOAAWVGUSSIJI-LRPVWYGHSA-N 0 3 706.726 1.500 1 10 KDCFHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](C)O1 ZINC000003995929 552425461 /nfs/dbraw/zinc/42/54/61/552425461.db2.gz STQGQHZAVUOBTE-HQXHJQOISA-N 0 3 527.526 1.029 3 10 in-vitro KDCFHN C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc3c(c2)OCCN3C)OCc2cnnn2CCCC1=O ZINC000061946330 562703977 /nfs/dbraw/zinc/70/39/77/562703977.db2.gz OKVDUKBBVHEMKE-WZOHSFFVSA-N 0 3 500.644 1.763 3 10 KDCFHN