smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)n1-c1ccccc1 ZINC000223289905 568544271 /nfs/dbraw/zinc/54/42/71/568544271.db2.gz WKYLZSUSKSBXBC-FGZHOGPDSA-N 0 3 405.571 3.715 40 10 HHCBHN Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)n1-c1ccccc1 ZINC000223290079 568544289 /nfs/dbraw/zinc/54/42/89/568544289.db2.gz WKYLZSUSKSBXBC-VXKWHMMOSA-N 0 3 405.571 3.715 40 10 HHCBHN COc1ccc(N2CCN(C(=O)c3ccc(CN4CCC(C)CC4)cc3)CC2)cc1 ZINC000020047479 558327753 /nfs/dbraw/zinc/32/77/53/558327753.db2.gz IZPUOVLBCCVJEU-UHFFFAOYSA-N 0 3 407.558 3.890 40 10 HHCBHN CCc1nccn1Cc1cc(CNC[C@@H](O)COc2ccc(C)cc2C)ccc1OC ZINC000585292186 559124694 /nfs/dbraw/zinc/12/46/94/559124694.db2.gz FQYNHEPXBKBXED-JOCHJYFZSA-N 0 3 423.557 3.649 40 10 HHCBHN COCCC(=O)N[C@@]1(C)C[C@H](c2ccc([O-])c(C[NH+](C)C)c2)O[C@@H]2C[C@H](C)CC[C@H]21 ZINC000257320285 568810477 /nfs/dbraw/zinc/81/04/77/568810477.db2.gz VWAXRBPDIUMMKO-PMCWDRFCSA-N 0 3 418.578 3.631 40 10 HHCBHN COc1ccc(N2CCN(C(=O)C3CCN(Cc4cccc(C)c4)CC3)CC2)cc1 ZINC000009063024 569342273 /nfs/dbraw/zinc/34/22/73/569342273.db2.gz VZOIZQXCNRXGST-UHFFFAOYSA-N 0 3 407.558 3.564 40 10 HHCBHN Cc1nc([C@H]2CCCN(Cc3ccc(N4CCCC4)cc3)C2)nc2c1CCC(=O)N2C ZINC000019741291 558261980 /nfs/dbraw/zinc/26/19/80/558261980.db2.gz HZIJKGMYMRMACR-FQEVSTJZSA-N 0 3 419.573 3.674 40 10 HHCBHN Cc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccccc3O)[C@H]2C1=O ZINC000100901326 558802482 /nfs/dbraw/zinc/80/24/82/558802482.db2.gz VXCHZEGCOJVBAY-VSKRKVRLSA-N 0 3 400.434 3.752 40 10 HHCBHN C[C@@H]1CCc2cc(CN3C[C@@H](c4ccccn4)[C@]4(C3)CCCCC(=O)N4)ccc2N1C ZINC000019497225 558896164 /nfs/dbraw/zinc/89/61/64/558896164.db2.gz KUWOGUCJPVTOQC-BORKOYIJSA-N 0 3 418.585 3.881 40 10 HHCBHN COCCC(=O)N[C@]1(C)C[C@H](c2ccc([O-])c(C[NH+](C)C)c2)O[C@@H]2C[C@H](C)CC[C@H]21 ZINC000257320284 568810404 /nfs/dbraw/zinc/81/04/04/568810404.db2.gz VWAXRBPDIUMMKO-DSQRQMGKSA-N 0 3 418.578 3.631 40 10 HHCBHN CC1CCN(Cc2ccc(C(=O)NCc3ccc(N4CCOCC4)cc3)cc2)CC1 ZINC000038753451 558813951 /nfs/dbraw/zinc/81/39/51/558813951.db2.gz IKSKRAQWBITPRT-UHFFFAOYSA-N 0 3 407.558 3.685 40 10 HHCBHN Cc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)OCCN(C)C)C2=O)cc1 ZINC000005376053 557649113 /nfs/dbraw/zinc/64/91/13/557649113.db2.gz ZKKAMHJLDQESBL-SDXDJHTJSA-N 0 3 420.600 3.861 40 10 HHCBHN Cc1cccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@H]3C2=O)c1 ZINC000100900420 558801448 /nfs/dbraw/zinc/80/14/48/558801448.db2.gz LHCMQUIDDUZMNR-FSSWDIPSSA-N 0 3 400.434 3.752 40 10 HHCBHN Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)n1-c1ccccc1 ZINC000223290026 568544230 /nfs/dbraw/zinc/54/42/30/568544230.db2.gz WKYLZSUSKSBXBC-FCHUYYIVSA-N 0 3 405.571 3.715 40 10 HHCBHN Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)n1-c1ccccc1 ZINC000223289965 568544246 /nfs/dbraw/zinc/54/42/46/568544246.db2.gz WKYLZSUSKSBXBC-YADHBBJMSA-N 0 3 405.571 3.715 40 10 HHCBHN COc1ccc(N2CCN(C(=O)C3CCN(Cc4ccc(C)cc4)CC3)CC2)cc1 ZINC000009063994 569342518 /nfs/dbraw/zinc/34/25/18/569342518.db2.gz HUZCMFCYFBHLDW-UHFFFAOYSA-N 0 3 407.558 3.564 40 10 HHCBHN Cc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccccc3O)[C@@H]2C1=O ZINC000013644073 558849685 /nfs/dbraw/zinc/84/96/85/558849685.db2.gz VXCHZEGCOJVBAY-FKBYEOEOSA-N 0 3 400.434 3.752 40 10 HHCBHN Cc1nc([C@@H]2CCCN(Cc3ccc(N4CCCC4)cc3)C2)nc2c1CCC(=O)N2C ZINC000019741289 558262093 /nfs/dbraw/zinc/26/20/93/558262093.db2.gz HZIJKGMYMRMACR-HXUWFJFHSA-N 0 3 419.573 3.674 40 10 HHCBHN Cc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccccc3O)[C@H]2C1=O ZINC000100901325 558802567 /nfs/dbraw/zinc/80/25/67/558802567.db2.gz VXCHZEGCOJVBAY-FSSWDIPSSA-N 0 3 400.434 3.752 40 10 HHCBHN C[C@@]1(O)CCN(Cc2ccccc2O)[C@@H](c2ccccc2)[C@@H]1NC(=O)C1CCCC1 ZINC000604383085 568489705 /nfs/dbraw/zinc/48/97/05/568489705.db2.gz HBEPVBRKVINNRM-SONWIMMPSA-N 0 3 408.542 3.765 40 10 biogenic,in-vitro HHCBHN Cc1cccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4O)[C@H]3C2=O)c1 ZINC000100900425 558801406 /nfs/dbraw/zinc/80/14/06/558801406.db2.gz LHCMQUIDDUZMNR-VSKRKVRLSA-N 0 3 400.434 3.752 40 10 HHCBHN COc1ccccc1C1(O)CCN(Cc2ccc([O-])c(C[NH+]3CCCCC3)c2)CC1 ZINC000012292837 558366041 /nfs/dbraw/zinc/36/60/41/558366041.db2.gz LVIIYTSHKATDDL-UHFFFAOYSA-N 0 3 410.558 3.870 40 10 HHCBHN C[C@H]1CCc2cc(CN3C[C@@H](c4ccccn4)[C@]4(C3)CCCCC(=O)N4)ccc2N1C ZINC000019497226 558896200 /nfs/dbraw/zinc/89/62/00/558896200.db2.gz KUWOGUCJPVTOQC-NDIWIEOSSA-N 0 3 418.585 3.881 40 10 HHCBHN CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCCC(=O)OCCN(C)C)C1=O ZINC000005376109 557649045 /nfs/dbraw/zinc/64/90/45/557649045.db2.gz GYPRGJDGABKNGR-BEQKSFQUSA-N 0 3 418.584 3.719 40 10 HHCBHN CCc1nccn1Cc1cc(CNC[C@H](O)COc2ccc(C)cc2C)ccc1OC ZINC000585292190 559124739 /nfs/dbraw/zinc/12/47/39/559124739.db2.gz FQYNHEPXBKBXED-QFIPXVFZSA-N 0 3 423.557 3.649 40 10 HHCBHN Cc1cccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4O)[C@@H]3C2=O)c1 ZINC000004955998 568427044 /nfs/dbraw/zinc/42/70/44/568427044.db2.gz LHCMQUIDDUZMNR-BDTNDASRSA-N 0 3 400.434 3.752 40 10 HHCBHN CN(CCO)c1ccc(CN2CCC(n3c(=O)oc4ccc(Cl)cc43)CC2)cc1 ZINC000072347907 558945221 /nfs/dbraw/zinc/94/52/21/558945221.db2.gz DHLJDVJEZWFKGA-UHFFFAOYSA-N 0 3 415.921 3.514 40 10 HHCBHN Cc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccccc3O)[C@@H]2C1=O ZINC000004981570 568430431 /nfs/dbraw/zinc/43/04/31/568430431.db2.gz VXCHZEGCOJVBAY-BDTNDASRSA-N 0 3 400.434 3.752 40 10 HHCBHN CS(=O)(=O)N(Cc1ccc(C(=O)N=NC=C2C=CNC=C2)cc1)c1ccccc1 ZINC000409415945 560723624 /nfs/dbraw/zinc/72/36/24/560723624.db2.gz UKKBMXJHOMOEKD-UHFFFAOYSA-N 0 3 408.483 3.760 40 10 HHCBHN Cc1cccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@@H]3C2=O)c1 ZINC000013617748 558848160 /nfs/dbraw/zinc/84/81/60/558848160.db2.gz LHCMQUIDDUZMNR-FKBYEOEOSA-N 0 3 400.434 3.752 40 10 HHCBHN Cc1cc(Cl)cc(C[N@H+](C)CCc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1[O-] ZINC000104061061 559157600 /nfs/dbraw/zinc/15/76/00/559157600.db2.gz JCTUCALMLNIKSU-UHFFFAOYSA-N 0 3 424.797 3.753 40 10 HHCBHN Cc1cc(Cl)cc(C[N@@H+](C)CCc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1[O-] ZINC000104061061 559157602 /nfs/dbraw/zinc/15/76/02/559157602.db2.gz JCTUCALMLNIKSU-UHFFFAOYSA-N 0 3 424.797 3.753 40 10 HHCBHN CCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc([O-])c(C[NH+](C)C)c4)OCC[C@@]31C2 ZINC000257263813 568793860 /nfs/dbraw/zinc/79/38/60/568793860.db2.gz LROYTSDTCOQHDP-OPCLUDPOSA-N 0 3 400.563 3.862 40 10 HHCBHN