smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2c(c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@]13CC[N@H+](C)[C@@H](C2)[C@H]1CCC1(C3)OCCO1 ZINC000001705714 551689951 /nfs/dbraw/zinc/68/99/51/551689951.db2.gz PLJWVESELALUGK-HHJKRLRDSA-N 1 0 511.531 4.345 40 5 KIBBRO CC(=O)N(c1ccc(NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2[N+](=O)[O-])cc1)c1cc[n+](C)cc1 ZINC000001755300 551693466 /nfs/dbraw/zinc/69/34/66/551693466.db2.gz MBVXOEAZCXBBIG-UHFFFAOYSA-O 1 0 536.524 4.157 40 5 KIBBRO CC[NH+](CC)CCN1C(=O)c2c3c4cccc(Cl)c4[nH]c3c3c(c4cccc(Cl)c4n3[C@@H]3O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]3O)c2C1=O ZINC000003950898 552423582 /nfs/dbraw/zinc/42/35/82/552423582.db2.gz JSKFWUPVIZYJMR-UDOAKELVSA-N 1 0 669.562 4.300 40 5 investigational KIBBRO CC[NH+](CC)CCNc1ccc(CO)c2oc3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3c(=O)c12 ZINC000005486807 552502963 /nfs/dbraw/zinc/50/29/63/552502963.db2.gz QFLKRNMJXQIZEE-UHFFFAOYSA-N 1 0 510.612 4.268 40 5 KIBBRO COc1ccc(OC)c(-c2csc(N(CCC[NH+](C)C)C(=O)COc3ccc([N+](=O)[O-])cc3)n2)c1 ZINC000006878625 552975756 /nfs/dbraw/zinc/97/57/56/552975756.db2.gz QQKWRKIAJAVBCW-UHFFFAOYSA-N 1 0 500.577 4.099 40 5 KIBBRO Cc1cc(Br)cc(Br)c1NC(=O)C[NH2+]CCCNc1ccc([N+](=O)[O-])cc1 ZINC000008781441 553144526 /nfs/dbraw/zinc/14/45/26/553144526.db2.gz NMFDXWXCWYTTLM-UHFFFAOYSA-N 1 0 500.191 4.459 40 5 KIBBRO CC[NH+](CC)CCN1C(=O)c2c3c4cccc(Cl)c4[nH]c3c3c(c4cccc(Cl)c4n3[C@@H]3O[C@@H](CO)[C@@H](OC)[C@@H](O)[C@@H]3O)c2C1=O ZINC000011616969 553339837 /nfs/dbraw/zinc/33/98/37/553339837.db2.gz JSKFWUPVIZYJMR-QOQHUDEZSA-N 1 0 669.562 4.300 40 5 KIBBRO CC[NH+](CC)CCN1C(=O)c2c3c4cccc(Cl)c4[nH]c3c3c(c4cccc(Cl)c4n3[C@H]3O[C@@H](CO)[C@@H](OC)[C@@H](O)[C@@H]3O)c2C1=O ZINC000011616970 553339789 /nfs/dbraw/zinc/33/97/89/553339789.db2.gz JSKFWUPVIZYJMR-OLZAGXNRSA-N 1 0 669.562 4.300 40 5 KIBBRO COc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000014277166 553509926 /nfs/dbraw/zinc/50/99/26/553509926.db2.gz KLJRBMAZVGZYDL-UHFFFAOYSA-N 1 0 505.600 4.052 40 5 KIBBRO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000014291058 553511598 /nfs/dbraw/zinc/51/15/98/553511598.db2.gz FJBUNJLANFQNJL-UHFFFAOYSA-N 1 0 501.587 4.006 40 5 KIBBRO CCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CC[NH+](Cc5ccccc5)CC4)c3)CC2)cc1 ZINC000016691501 553573465 /nfs/dbraw/zinc/57/34/65/553573465.db2.gz AUUXQIBLGSRVOR-UHFFFAOYSA-N 1 0 529.641 4.278 40 5 KIBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1nnnn1-c1ccc(C)cc1 ZINC000022108223 553726064 /nfs/dbraw/zinc/72/60/64/553726064.db2.gz CVTUFMAJDINLHW-UHFFFAOYSA-N 1 0 523.981 4.322 40 5 KIBBRO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000022824499 553752143 /nfs/dbraw/zinc/75/21/43/553752143.db2.gz SPKOFPLTNAZRLG-UHFFFAOYSA-N 1 0 501.587 4.006 40 5 KIBBRO Cc1ccc2c(c1C)NC(=O)[C@]21C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000035852010 554083964 /nfs/dbraw/zinc/08/39/64/554083964.db2.gz NGFOLCMPKJGNRL-VIBZAKEUSA-N 1 0 522.561 4.226 40 5 KIBBRO Cc1ccc2c(c1C)NC(=O)[C@@]21C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000035852011 554083903 /nfs/dbraw/zinc/08/39/03/554083903.db2.gz NGFOLCMPKJGNRL-MYZUJYNPSA-N 1 0 522.561 4.226 40 5 KIBBRO Cc1ccc2c(c1C)NC(=O)[C@]21C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000035852012 554083936 /nfs/dbraw/zinc/08/39/36/554083936.db2.gz NGFOLCMPKJGNRL-UOSAEKHLSA-N 1 0 522.561 4.226 40 5 KIBBRO CCc1ccc2c(c1)[C@@]1(C(=O)N2)[N@@H+]2CCC[C@@H]2[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000035877093 554087839 /nfs/dbraw/zinc/08/78/39/554087839.db2.gz LHMBYHDQQLQZIV-FGMVWKIJSA-N 1 0 522.561 4.172 40 5 KIBBRO O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000044873582 554306479 /nfs/dbraw/zinc/30/64/79/554306479.db2.gz DBHADCAEHCSMSR-UHFFFAOYSA-N 1 0 522.627 4.092 40 5 KIBBRO O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000044873588 554306483 /nfs/dbraw/zinc/30/64/83/554306483.db2.gz VXWLGNPDZHPCSU-UHFFFAOYSA-N 1 0 522.627 4.092 40 5 KIBBRO CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000059331804 554391332 /nfs/dbraw/zinc/39/13/32/554391332.db2.gz WOTLXOFKMIPYKG-UHFFFAOYSA-N 1 0 519.627 4.443 40 5 KIBBRO CC[NH+](CC)CCN1C(=O)c2c3c4cccc(Cl)c4[nH]c3c3c(c4cccc(Cl)c4n3[C@H]3O[C@@H](CO)[C@@H](OC)[C@@H](O)[C@H]3O)c2C1=O ZINC000059365142 193896422 /nfs/dbraw/zinc/89/64/22/193896422.db2.gz JSKFWUPVIZYJMR-OSTJESQESA-N 1 0 669.562 4.300 40 5 KIBBRO CC[NH+](CC)CCN1C(=O)c2c3c4cccc(Cl)c4[nH]c3c3c(c4cccc(Cl)c4n3[C@@H]3O[C@@H](CO)[C@@H](OC)[C@@H](O)[C@H]3O)c2C1=O ZINC000059365145 554392914 /nfs/dbraw/zinc/39/29/14/554392914.db2.gz JSKFWUPVIZYJMR-PXTWXBBESA-N 1 0 669.562 4.300 40 5 KIBBRO CCc1ccc2c(c1)[C@@]1(C(=O)N2)[N@@H+]2CCC[C@@H]2[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]12C(=O)Nc1ccccc12 ZINC000064097930 554510705 /nfs/dbraw/zinc/51/07/05/554510705.db2.gz LHMBYHDQQLQZIV-JDZJWIEASA-N 1 0 522.561 4.172 40 5 KIBBRO [NH3+]CCCC[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)OCc1ccc([N+](=O)[O-])cc1)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000150400350 571477880 /nfs/dbraw/zinc/47/78/80/571477880.db2.gz DMMUUUSPVBZVPJ-KVBYWJEESA-N 1 0 799.834 4.021 40 5 KIBBRO [NH3+]CCCC[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)OCc1ccc([N+](=O)[O-])cc1)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000150400355 571477978 /nfs/dbraw/zinc/47/79/78/571477978.db2.gz DMMUUUSPVBZVPJ-QGBCWPEESA-N 1 0 799.834 4.021 40 5 KIBBRO [NH3+]CCCC[C@@H](C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)OCc1ccc([N+](=O)[O-])cc1)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000150400361 571477912 /nfs/dbraw/zinc/47/79/12/571477912.db2.gz DMMUUUSPVBZVPJ-SBPNQFBHSA-N 1 0 799.834 4.021 40 5 KIBBRO [NH3+]CCCC[C@H](C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)OCc1ccc([N+](=O)[O-])cc1)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000150400367 571477877 /nfs/dbraw/zinc/47/78/77/571477877.db2.gz DMMUUUSPVBZVPJ-ZTJXOPACSA-N 1 0 799.834 4.021 40 5 KIBBRO COc1ccc(Cl)cc1N(CC(=O)NCCC[NH+]1CCCCCC1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000215852267 571586338 /nfs/dbraw/zinc/58/63/38/571586338.db2.gz MNHUFMJUGMMXJJ-UHFFFAOYSA-N 1 0 553.081 4.143 40 5 KIBBRO COc1ccc(N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000224502997 193949828 /nfs/dbraw/zinc/94/98/28/193949828.db2.gz BMLCXOSRKJMDED-UHFFFAOYSA-N 1 0 552.653 4.019 40 5 KIBBRO COc1ccc(N(CC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000224522039 571565588 /nfs/dbraw/zinc/56/55/88/571565588.db2.gz CGZRQCBEGNZLMZ-UHFFFAOYSA-N 1 0 566.680 4.409 40 5 KIBBRO COc1ccc(N(CC(=O)NCc2cccc(C[NH+]3CCCC3)c2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000224601482 571584133 /nfs/dbraw/zinc/58/41/33/571584133.db2.gz RTFLYTXVBSYSQV-UHFFFAOYSA-N 1 0 552.653 4.019 40 5 KIBBRO O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCc1cccc(C[NH+]2CCCCC2)c1 ZINC000224650072 571595161 /nfs/dbraw/zinc/59/51/61/571595161.db2.gz YOLRFTUBGXJDGD-UHFFFAOYSA-N 1 0 522.627 4.092 40 5 KIBBRO O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCc1cccc(C[NH+]2CCCCC2)c1 ZINC000224650135 571595104 /nfs/dbraw/zinc/59/51/04/571595104.db2.gz QEULEACEYKLDTD-UHFFFAOYSA-N 1 0 522.627 4.092 40 5 KIBBRO COc1ccc(N(CC(=O)NCc2cccc(C[NH+]3CCCCC3)c2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000224656153 571596690 /nfs/dbraw/zinc/59/66/90/571596690.db2.gz XOBNZXMIQPPHTL-UHFFFAOYSA-N 1 0 566.680 4.409 40 5 KIBBRO COc1ccc(N(CC(=O)NCc2ccccc2C[NH+]2CCCC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000224767450 571615221 /nfs/dbraw/zinc/61/52/21/571615221.db2.gz YRJCKGSCWBQOOF-UHFFFAOYSA-N 1 0 552.653 4.019 40 5 KIBBRO O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCc1ccccc1C[NH+]1CCCCC1 ZINC000224810573 571619280 /nfs/dbraw/zinc/61/92/80/571619280.db2.gz WIZKYYYVOYNTIF-UHFFFAOYSA-N 1 0 522.627 4.092 40 5 KIBBRO O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCc1ccccc1C[NH+]1CCCCC1 ZINC000224810644 571619305 /nfs/dbraw/zinc/61/93/05/571619305.db2.gz ARFVSAMPHLDTFG-UHFFFAOYSA-N 1 0 522.627 4.092 40 5 KIBBRO COc1ccc(N(CC(=O)NCc2ccccc2C[NH+]2CCCCC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000224816471 571619781 /nfs/dbraw/zinc/61/97/81/571619781.db2.gz VAGJAQHFPBOCSN-UHFFFAOYSA-N 1 0 566.680 4.409 40 5 KIBBRO