smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)NC(=N)NC(=[NH2+])N1c1ccc(CCCCc2cc(Cl)ccc2S(=O)(=O)F)c(Cl)c1 ZINC000043300328 562647391 /nfs/dbraw/zinc/64/73/91/562647391.db2.gz LFXQJPLSGITUKM-UHFFFAOYSA-N 1 1 500.427 4.403 40 70 KIIBMO CC1(C)NC(=N)NC(=[NH2+])N1c1ccc(CCCCc2ccc(Cl)cc2S(=O)(=O)F)c(Cl)c1 ZINC000043300435 562647429 /nfs/dbraw/zinc/64/74/29/562647429.db2.gz CDBJTQNRWOHIBD-UHFFFAOYSA-N 1 1 500.427 4.403 40 70 KIIBMO CC1(C)NC(=N)NC(=[NH2+])N1c1ccc(CCCCc2ccc(S(=O)(=O)F)cc2Cl)c(Cl)c1 ZINC000043706278 562650824 /nfs/dbraw/zinc/65/08/24/562650824.db2.gz MQTIONOODXSMIB-UHFFFAOYSA-N 1 1 500.427 4.403 40 70 KIIBMO CC1(C)NC(=N)NC(=[NH2+])N1c1ccc(CCCCc2ccc(Cl)c(S(=O)(=O)F)c2)c(Cl)c1 ZINC000043860732 562651089 /nfs/dbraw/zinc/65/10/89/562651089.db2.gz MUJBURJCNWOOJV-UHFFFAOYSA-N 1 1 500.427 4.403 40 70 KIIBMO CC1(C)NC(=N)NC(=[NH2+])N1c1ccc(CCCCc2ccc(S(=O)(=O)F)c(Cl)c2)c(Cl)c1 ZINC000043871712 562651135 /nfs/dbraw/zinc/65/11/35/562651135.db2.gz DLWNCBJHSVAOML-UHFFFAOYSA-N 1 1 500.427 4.403 40 70 KIIBMO C[NH+]1CCN(C(=O)c2ccc(NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)CC1 ZINC000216801311 571597919 /nfs/dbraw/zinc/59/79/19/571597919.db2.gz VLFHDEDGCRDUDZ-UHFFFAOYSA-N 1 1 575.518 4.211 40 70 KIIBMO C[NH+]1CCN(C(=O)c2ccc(NC(=O)CN(Cc3ccccc3Cl)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 ZINC000216801819 571598047 /nfs/dbraw/zinc/59/80/47/571598047.db2.gz NHIGCXWLWPOTIB-UHFFFAOYSA-N 1 1 575.518 4.211 40 70 KIIBMO C[NH+]1CCN(C(=O)c2ccc(NC(=O)CN(Cc3ccc(Cl)cc3Cl)S(=O)(=O)c3ccccc3)cc2)CC1 ZINC000216802169 571597891 /nfs/dbraw/zinc/59/78/91/571597891.db2.gz CDBNDZXXTWYVIK-UHFFFAOYSA-N 1 1 575.518 4.211 40 70 KIIBMO C[NH+]1CCN(C(=O)c2ccc(NC(=O)CN(Cc3ccc(Cl)cc3)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 ZINC000216802811 571598261 /nfs/dbraw/zinc/59/82/61/571598261.db2.gz OOUWBTNYVBPEIQ-UHFFFAOYSA-N 1 1 575.518 4.211 40 70 KIIBMO C[NH+]1CCN(C(=O)c2ccc(NC(=O)CN(Cc3c(F)cccc3Cl)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 ZINC000216803751 571598241 /nfs/dbraw/zinc/59/82/41/571598241.db2.gz QBBUQYSMYNCGHV-UHFFFAOYSA-N 1 1 593.508 4.350 40 70 KIIBMO Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)Cc2c(F)cccc2Cl)cc1 ZINC000216803936 571598215 /nfs/dbraw/zinc/59/82/15/571598215.db2.gz OLCOFOGKUPRMFI-UHFFFAOYSA-N 1 1 573.090 4.005 40 70 KIIBMO C[NH+]1CCN(C(=O)c2ccc(NC(=O)CN(Cc3ccc(Br)cc3)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 ZINC000216804117 571598190 /nfs/dbraw/zinc/59/81/90/571598190.db2.gz BMKIUDZHLPLGMS-UHFFFAOYSA-N 1 1 619.969 4.320 40 70 KIIBMO C[NH+]1CCN(C(=O)c2ccc(NC(=O)CN(Cc3cccc(Cl)c3)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 ZINC000216805409 571598219 /nfs/dbraw/zinc/59/82/19/571598219.db2.gz PMPUHMIWDJPLBV-UHFFFAOYSA-N 1 1 575.518 4.211 40 70 KIIBMO C[NH+]1CCN(C(=O)c2ccc(NC(=O)CN(CCc3ccccc3)S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)CC1 ZINC000216806115 571598227 /nfs/dbraw/zinc/59/82/27/571598227.db2.gz YZXLIOZQGNXUMR-UHFFFAOYSA-N 1 1 589.545 4.253 40 70 KIIBMO C[NH+]1CCN(C(=O)c2ccc(NC(=O)CN(Cc3ccc(Cl)cc3)S(=O)(=O)c3ccc(Br)cc3)cc2)CC1 ZINC000216806555 571598207 /nfs/dbraw/zinc/59/82/07/571598207.db2.gz HXOBBVRESUGBRX-UHFFFAOYSA-N 1 1 619.969 4.320 40 70 KIIBMO C[NH+]1CCN(C(=O)c2ccc(NC(=O)CN(Cc3ccccc3Cl)S(=O)(=O)c3ccc(Br)cc3)cc2)CC1 ZINC000216807892 571598576 /nfs/dbraw/zinc/59/85/76/571598576.db2.gz NAWWDUQZLYSMJJ-UHFFFAOYSA-N 1 1 619.969 4.320 40 70 KIIBMO Cc1ccc(CN(CC(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 ZINC000216808784 571598570 /nfs/dbraw/zinc/59/85/70/571598570.db2.gz JPDFYLFSZRWTNJ-UHFFFAOYSA-N 1 1 562.736 4.137 40 70 KIIBMO Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)Cc2ccc(Cl)cc2)c(C)c1 ZINC000216809323 571598405 /nfs/dbraw/zinc/59/84/05/571598405.db2.gz JUVXSVOKZLQVNJ-UHFFFAOYSA-N 1 1 583.154 4.482 40 70 KIIBMO COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C(=O)N2CC[NH+](C)CC2)cc1)c1ccc(C)c(Cl)c1 ZINC000216813332 571598694 /nfs/dbraw/zinc/59/86/94/571598694.db2.gz IEYFHJAQMLSSCB-UHFFFAOYSA-N 1 1 585.126 4.187 40 70 KIIBMO COC(=O)C[C@H](c1ccc(OC(=O)c2ccc(OC)cc2)cc1)c1oc(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000217969053 571602813 /nfs/dbraw/zinc/60/28/13/571602813.db2.gz GBSXVGGRNHQIQM-FFCVWOAGSA-N 1 1 626.662 4.049 40 70 KIIBMO COC(=O)C[C@H](c1ccc(OC(=O)c2ccc(OC)cc2)cc1)c1oc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000217969053 571602812 /nfs/dbraw/zinc/60/28/12/571602812.db2.gz GBSXVGGRNHQIQM-FFCVWOAGSA-N 1 1 626.662 4.049 40 70 KIIBMO COC(=O)C[C@@H](c1ccc(OC(=O)c2ccc(OC)cc2)cc1)c1oc(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000217969126 571602766 /nfs/dbraw/zinc/60/27/66/571602766.db2.gz GBSXVGGRNHQIQM-YBZFOXLFSA-N 1 1 626.662 4.049 40 70 KIIBMO COC(=O)C[C@@H](c1ccc(OC(=O)c2ccc(OC)cc2)cc1)c1oc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000217969126 571602765 /nfs/dbraw/zinc/60/27/65/571602765.db2.gz GBSXVGGRNHQIQM-YBZFOXLFSA-N 1 1 626.662 4.049 40 70 KIIBMO