smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(F)c(Nc2cccc(C(N)=[NH2+])c2)nc(Oc2cccc(C(N)=[NH2+])c2)c1F ZINC000013797456 204512732 /nfs/dbraw/zinc/51/27/32/204512732.db2.gz WFNZWAUCNYWALG-UHFFFAOYSA-N 2 0 396.401 3.772 1 0 GHAFRP COC(=O)C[C@@H]1c2ccccc2[NH+]=C(Nc2ccccc2)N1CCCCC[NH3+] ZINC000045336928 205096643 /nfs/dbraw/zinc/09/66/43/205096643.db2.gz DYMATWOMJDBJTD-HXUWFJFHSA-N 2 0 380.492 3.835 1 0 GHAFRP Cc1cc(Cc2oc3ccccc3[n+]2C)nc2sc3cc(Cl)ccc3[n+]21 ZINC000053669209 205138723 /nfs/dbraw/zinc/13/87/23/205138723.db2.gz SVMCPCZTIYUZDS-UHFFFAOYSA-N 2 0 380.880 3.691 1 0 GHAFRP NC(=[NH2+])SCc1ccccc1C(=O)c1cc(Cl)ccc1CSC(N)=[NH2+] ZINC000084690445 205398804 /nfs/dbraw/zinc/39/88/04/205398804.db2.gz OKNAEBOMLWDZOB-UHFFFAOYSA-N 2 0 392.937 3.824 1 0 GHAFRP C(=C/c1cc2ccc(C3=[NH+]CCN3)cc2o1)\c1cc2ccc(C3=[NH+]CCN3)cc2[nH]1 ZINC000006535074 204182719 /nfs/dbraw/zinc/18/27/19/204182719.db2.gz KOUAOUCNWIWSBZ-AATRIKPKSA-N 2 0 395.466 3.784 1 0 GHAFRP c1cc2cc(c1)CNc1cc[n+](cc1)Cc1cccc(c1)C[n+]1ccc(cc1)NC2 ZINC000013525768 204492671 /nfs/dbraw/zinc/49/26/71/204492671.db2.gz NSWHYLZLMGFRPK-UHFFFAOYSA-P 2 0 394.522 3.896 1 0 GHAFRP NC(=[NH2+])c1ccc(CNc2ccc3ccn(-c4ccc(C(N)=[NH2+])cc4)c3c2)cc1 ZINC000028089625 204866495 /nfs/dbraw/zinc/86/64/95/204866495.db2.gz VNQKECPRYVZURH-UHFFFAOYSA-N 2 0 382.471 3.811 1 0 GHAFRP CCC[C@H](CN[C@H](C[NH2+]C)Cc1ccc(O)cc1)[NH2+]CC[C@H]1C[C@H]2CC[C@@H]1C2 ZINC000045290320 205093916 /nfs/dbraw/zinc/09/39/16/205093916.db2.gz XZGMQUSVBDCMJR-BFRACDOUSA-N 2 0 387.612 3.697 1 0 GHAFRP NC(=[NH2+])c1ccc(CC[C@H](CC(=O)n2cccc2)c2cccc(C(N)=[NH2+])c2)cc1 ZINC000036107661 581097201 /nfs/dbraw/zinc/09/72/01/581097201.db2.gz BUCDGKAYINVMCV-LJQANCHMSA-N 2 0 387.487 3.503 1 0 GHAFRP c1c2cc(C3=[NH+]CCN3)ccc2oc1CCc1cc2cc(C3=[NH+]CCN3)ccc2o1 ZINC000028870066 204882775 /nfs/dbraw/zinc/88/27/75/204882775.db2.gz LTRWDQBKPPYDOO-UHFFFAOYSA-N 2 0 398.466 3.664 1 0 GHAFRP CCC(=O)N(Cc1cccc(C[NH3+])c1)C1CC[NH+](CCc2ccccc2)CC1 ZINC000066112380 222137509 /nfs/dbraw/zinc/13/75/09/222137509.db2.gz GWUPTXIRXYWEQM-UHFFFAOYSA-N 2 0 379.548 3.591 1 0 GHAFRP NC(=[NH2+])SCc1ccccc1Sc1ccc(N)cc1CSC(N)=[NH2+] ZINC000084708891 205399533 /nfs/dbraw/zinc/39/95/33/205399533.db2.gz QHFIEZHJPCSFSO-UHFFFAOYSA-N 2 0 377.564 3.673 1 0 GHAFRP C(C[NH2+]CC1CCC1)C[NH2+]C[C@H]1CCC[C@H](C[NH2+]CCC[NH2+]CC2CCC2)C1 ZINC000005839772 204152923 /nfs/dbraw/zinc/15/29/23/204152923.db2.gz YNTWUPYVSHSWSG-ZEQRLZLVSA-N 4 0 392.676 3.532 1 0 GHAFRP C(C[NH2+]CC1CCC1)C[NH2+]C[C@@H]1CCC[C@@H](C[NH2+]CCC[NH2+]CC2CCC2)C1 ZINC000005839749 204153360 /nfs/dbraw/zinc/15/33/60/204153360.db2.gz YNTWUPYVSHSWSG-DNQXCXABSA-N 4 0 392.676 3.532 1 0 GHAFRP C[NH+]1CCN([C@H](C[NH2+]CCc2ccc(C(F)(F)F)cc2)c2ccccc2)CC1 ZINC000028522678 207342316 /nfs/dbraw/zinc/34/23/16/207342316.db2.gz NEHOBSKADCYNHP-OAQYLSRUSA-N 2 0 391.481 3.826 1 0 GHAFRP NC(=[NH2+])SCc1ccccc1C(=O)c1ccc(Cl)cc1CSC(N)=[NH2+] ZINC000084672271 208096094 /nfs/dbraw/zinc/09/60/94/208096094.db2.gz MJOORKVVDZCKMJ-UHFFFAOYSA-N 2 0 392.937 3.824 1 0 GHAFRP Cc1c(C)c(-c2cccc(C3=[NH+]CCN3)c2)oc1-c1cccc(C2=[NH+]CCN2)c1 ZINC000028463172 207342698 /nfs/dbraw/zinc/34/26/98/207342698.db2.gz MJIXRJKDIOYXTM-UHFFFAOYSA-N 2 0 384.483 3.930 1 0 GHAFRP [NH3+]CCN(C(=O)[C@H]([NH3+])Cc1ccc(Cl)cc1)C1CCC2(CCCCC2)CC1 ZINC000028825800 207349255 /nfs/dbraw/zinc/34/92/55/207349255.db2.gz STZRVBRXMQXMKW-HXUWFJFHSA-N 2 0 391.987 3.890 1 0 GHAFRP c1cc2cc(c1)CNc1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)NC2 ZINC000013525760 206978633 /nfs/dbraw/zinc/97/86/33/206978633.db2.gz KEFLCACUWPPIOM-UHFFFAOYSA-P 2 0 394.522 3.896 1 0 GHAFRP OC[C@@H]1[C@@H]2C[N@H+](Cc3ccccc3)[C@@H](c3ccccc3)[C@@H]2[C@H]1[NH+]1CCCCC1 ZINC000084730155 208098952 /nfs/dbraw/zinc/09/89/52/208098952.db2.gz ZYXIICVCCTVXCC-QVXKZJQXSA-N 2 0 376.544 3.953 1 0 GHAFRP c1c2ccc(C3=[NH+]CCN3)cc2oc1CCc1cc2cc(C3=[NH+]CCN3)ccc2o1 ZINC000028870077 207349463 /nfs/dbraw/zinc/34/94/63/207349463.db2.gz ZFFUVQFMTWBYOV-UHFFFAOYSA-N 2 0 398.466 3.664 1 0 GHAFRP [NH3+]CCNc1nc(NC2CCCCCC2)[nH+]c(NC23CC4CC(CC(C4)C2)C3)n1 ZINC000029038904 207353526 /nfs/dbraw/zinc/35/35/26/207353526.db2.gz CODOBMKEYYSKJE-UHFFFAOYSA-N 2 0 399.587 3.758 1 0 GHAFRP [NH3+]CC1CC[NH+](Cc2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1 ZINC000016052151 207071718 /nfs/dbraw/zinc/07/17/18/207071718.db2.gz KBIHHEGEALBUMT-UHFFFAOYSA-N 2 0 386.499 3.847 1 0 in-vivo GHAFRP NC(=[NH2+])c1cccc(Oc2nc(Oc3cccc(C(N)=[NH2+])c3)c(F)cc2F)c1 ZINC000013781063 206999627 /nfs/dbraw/zinc/99/96/27/206999627.db2.gz YSBKPPPTSBMIHQ-UHFFFAOYSA-N 2 0 383.358 3.513 1 0 GHAFRP Cc1cccc(Cl)c1Nc1nc2ccc(N3CC[NH2+]CC3)cc2n2c[nH+]cc12 ZINC000013860323 207002283 /nfs/dbraw/zinc/00/22/83/207002283.db2.gz YRKWUGDRKCJCON-UHFFFAOYSA-N 2 0 392.894 3.998 1 0 GHAFRP NC(=[NH2+])c1ccc(CC[C@@H](CC(=O)n2cccc2)c2cccc(C(N)=[NH2+])c2)cc1 ZINC000027706609 207330871 /nfs/dbraw/zinc/33/08/71/207330871.db2.gz BUCDGKAYINVMCV-IBGZPJMESA-N 2 0 387.487 3.503 1 0 GHAFRP C(/C=C/c1ccc(C2=[NH+]CCN2)cc1)=C\c1cc2cc(C3=[NH+]CCN3)ccc2o1 ZINC000003630707 206293599 /nfs/dbraw/zinc/29/35/99/206293599.db2.gz PVFHJKCUWBOEEB-ZPUQHVIOSA-N 2 0 382.467 3.859 1 0 GHAFRP CN1CC[NH+](C23C[C@H](c4ccccc4)C([NH2+]CC2)[C@H](c2ccccc2)C3)CC1 ZINC000073198836 208034624 /nfs/dbraw/zinc/03/46/24/208034624.db2.gz XTNVXJGSBYNDLY-KFULVZMISA-N 2 0 375.560 3.696 1 0 GHAFRP c1cc(N2CCC([NH+]3CCCC3)CC2)ccc1N1CCC([NH+]2CCCC2)CC1 ZINC000103298443 136191232 /nfs/dbraw/zinc/19/12/32/136191232.db2.gz REPIJHKQOSLTCT-UHFFFAOYSA-N 2 0 382.596 3.816 1 0 GHAFRP NC(=[NH2+])c1cccc(CNc2ccc3ccn(-c4cccc(C(N)=[NH2+])c4)c3c2)c1 ZINC000028018429 581097255 /nfs/dbraw/zinc/09/72/55/581097255.db2.gz GFYDZCWESBPIFI-UHFFFAOYSA-N 2 0 382.471 3.811 1 0 GHAFRP NC(=[NH2+])Nc1ccc(Nc2ccc(NC(=O)CCCCCCC[NH3+])cc2)cc1 ZINC000095598179 211282180 /nfs/dbraw/zinc/28/21/80/211282180.db2.gz DCZHRKIQSQLWCW-UHFFFAOYSA-N 2 0 382.512 3.973 1 0 GHAFRP CCC[C@H](CN[C@H](C[NH2+]C)Cc1ccc(O)cc1)[NH2+]CC1CCC(C)CC1 ZINC000045285326 210822422 /nfs/dbraw/zinc/82/24/22/210822422.db2.gz IWCQTTZIUAHSAM-HRAFCDAUSA-N 2 0 375.601 3.697 1 0 GHAFRP OC1CC[NH+](CC2CC[NH+](CC(c3ccccc3)c3ccccc3)CC2)CC1 ZINC000045393648 210824020 /nfs/dbraw/zinc/82/40/20/210824020.db2.gz DMMOPNPSQFWMQI-UHFFFAOYSA-N 2 0 378.560 3.987 1 0 GHAFRP CC[NH+](CC)CCCN1CC[C@](O)(c2ccccc2)[C@@H](C(=O)c2ccccc2)C1 ZINC000169318087 209184940 /nfs/dbraw/zinc/18/49/40/209184940.db2.gz ZKECNGAVXUGMHT-NOZRDPDXSA-N 2 0 394.559 3.811 1 0 GHAFRP CC(C)[NH+](CC[C@@](CC[NH+]1CCCCC1)(C(N)=O)c1ccc(F)cc1)C(C)C ZINC000039254150 210760501 /nfs/dbraw/zinc/76/05/01/210760501.db2.gz IVUPQVBUSVOTNN-HSZRJFAPSA-N 2 0 391.575 3.934 1 0 GHAFRP Cc1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2cccc(C(N)=[NH2+])c2)c1F ZINC000000585999 209250534 /nfs/dbraw/zinc/25/05/34/209250534.db2.gz ZXIHYCYAQUQHSG-UHFFFAOYSA-N 2 0 397.385 3.821 1 0 in-vivo GHAFRP Nc1cc[n+](Cc2cccc(C[n+]3ccc(N)c4ccccc43)c2)c2ccccc12 ZINC000013604551 210072689 /nfs/dbraw/zinc/07/26/89/210072689.db2.gz JYYNWLHQMJGCSY-UHFFFAOYSA-P 2 0 392.506 3.829 1 0 GHAFRP O=C([C@H]1CC12CC[NH+](C1CCCCC1)CC2)N1CC[NH+](C2CCCCC2)CC1 ZINC000103244110 211424813 /nfs/dbraw/zinc/42/48/13/211424813.db2.gz QPIDVPNKLQNIIZ-JOCHJYFZSA-N 2 0 387.612 3.898 1 0 GHAFRP OC[C@H]1[C@H]2C[N@H+](Cc3ccccc3)[C@H](c3ccccc3)[C@H]2[C@@H]1[NH+]1CCCCC1 ZINC000084671463 211172005 /nfs/dbraw/zinc/17/20/05/211172005.db2.gz ZYXIICVCCTVXCC-ZLOLNMDISA-N 2 0 376.544 3.953 1 0 GHAFRP c1cc2cc(c1)C[n+]1ccc(cc1)NCc1ccc(cc1)CNc1cc[n+](cc1)C2 ZINC000013525771 221272155 /nfs/dbraw/zinc/27/21/55/221272155.db2.gz UABWVCFLLWPJCE-UHFFFAOYSA-P 2 0 394.522 3.896 1 0 GHAFRP [NH2+]=C(c1ccc(-c2cn3cc(C(=[NH2+])N4CCCC4)ccc3n2)cc1)N1CCCC1 ZINC000001651787 212251934 /nfs/dbraw/zinc/25/19/34/212251934.db2.gz SZOMNQGVCMUWEP-UHFFFAOYSA-N 2 0 386.503 3.844 1 0 GHAFRP NC(=[NH2+])c1ccc(CNc2ccc3ccn(Cc4ccc(C(N)=[NH2+])cc4)c3c2)cc1 ZINC000028020795 581097282 /nfs/dbraw/zinc/09/72/82/581097282.db2.gz JSNQWVTZRUUWMP-UHFFFAOYSA-N 2 0 396.498 3.870 1 0 GHAFRP Cc1cc(-c2nc3ccc(F)cc3s2)ccc1NC(=O)[C@H]([NH3+])CCCC[NH3+] ZINC000001658414 212251345 /nfs/dbraw/zinc/25/13/45/212251345.db2.gz WZUGGDRUAVBJIH-OAHLLOKOSA-N 2 0 386.496 3.806 1 0 GHAFRP Cc1[nH+]c2ccccc2c(Nc2ccc(N3CC[N@H+](C)[C@@H](C)C3)cc2)c1CO ZINC000167444092 136196970 /nfs/dbraw/zinc/19/69/70/136196970.db2.gz BSEZBDDBKUJHQP-INIZCTEOSA-N 2 0 376.504 3.919 1 0 GHAFRP CC(C)[NH+](CC[C@@](CC[NH+]1CCCCC1)(C(N)=O)c1ccccc1F)C(C)C ZINC000039254142 221888573 /nfs/dbraw/zinc/88/85/73/221888573.db2.gz MWTUHHPLDUZYNX-HSZRJFAPSA-N 2 0 391.575 3.934 1 0 GHAFRP C(=C/c1cc2ccc(C3=[NH+]CCN3)cc2[nH]1)\c1cc2ccc(C3=[NH+]CCN3)cc2[nH]1 ZINC000006535071 212147804 /nfs/dbraw/zinc/14/78/04/212147804.db2.gz IOVATJAOKLNFKP-AATRIKPKSA-N 2 0 394.482 3.519 1 0 GHAFRP C[NH+]1CCN(c2ccc(-c3ccc4c(c3)CC[NH2+]C4)cc2C(F)(F)F)CC1 ZINC000071334463 222183311 /nfs/dbraw/zinc/18/33/11/222183311.db2.gz XSHJZXZIAWBGCX-UHFFFAOYSA-N 2 0 375.438 3.770 1 0 GHAFRP