smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C[NH2+][C@@H]2CCC[C@H]2Cc2cc(C)no2)c([O-])c1 ZINC000072395103 191149827 /nfs/dbraw/zinc/14/98/27/191149827.db2.gz VEWZAKMUAZDKIE-SUMWQHHRSA-N 0 3 316.401 3.198 40 10 DGCBHN COc1ccc([O-])c(C[NH2+][C@@H]2CCC[C@H]2Cc2cc(C)no2)c1 ZINC000072395104 191149096 /nfs/dbraw/zinc/14/90/96/191149096.db2.gz NNCJMNPNOBVEKM-SUMWQHHRSA-N 0 3 316.401 3.198 40 10 DGCBHN [O-]c1ccc2ccccc2c1[C@H](Cc1ccccc1)[NH2+]CCO ZINC000001669467 431235316 /nfs/dbraw/zinc/23/53/16/431235316.db2.gz GSHLIJHTMMLPOQ-SFHVURJKSA-N 0 3 307.393 3.411 40 10 DGCBHN COCCCN(Cc1ccccn1)Cc1cc(C)ccc1O ZINC000019133163 257231864 /nfs/dbraw/zinc/23/18/64/257231864.db2.gz RYNKDVATNXBQGZ-UHFFFAOYSA-N 0 3 300.402 3.134 40 10 DGCBHN CCOc1cc2c(cc1OCC)[C@@H](c1ccccc1[O-])[NH2+]CC2 ZINC000000036313 545643585 /nfs/dbraw/zinc/64/35/85/545643585.db2.gz PNAGXZKDAYOFFI-LJQANCHMSA-N 0 3 313.397 3.425 40 10 DGCBHN Oc1cc2c(cc1[C@@H](c1ccc(F)cc1)N1CCCC1)OCO2 ZINC000001587299 304845064 /nfs/dbraw/zinc/84/50/64/304845064.db2.gz OFNMYFVUPBJXHE-GOSISDBHSA-N 0 3 315.344 3.445 40 10 DGCBHN CCOc1cc2c(cc1OCC)[C@H](c1ccccc1[O-])[NH2+]CC2 ZINC000000036314 545642944 /nfs/dbraw/zinc/64/29/44/545642944.db2.gz PNAGXZKDAYOFFI-IBGZPJMESA-N 0 3 313.397 3.425 40 10 DGCBHN COc1cc2c(cc1OC)[C@@H](Cc1ccc(N)cc1)N(C)CC2 ZINC000004824429 181157258 /nfs/dbraw/zinc/15/72/58/181157258.db2.gz CCTOTEIXUDCAEO-QGZVFWFLSA-N 0 3 312.413 3.058 40 10 DGCBHN Oc1cc2c(cc1[C@H](c1ccc(F)cc1)N1CCCC1)OCO2 ZINC000006512624 431319216 /nfs/dbraw/zinc/31/92/16/431319216.db2.gz OFNMYFVUPBJXHE-SFHVURJKSA-N 0 3 315.344 3.445 40 10 DGCBHN CCCc1nnc([C@H]2CCN(Cc3ccc(N(C)C)cc3)C2)o1 ZINC000049170293 431937486 /nfs/dbraw/zinc/93/74/86/431937486.db2.gz SBEOQZXMAKKCAP-HNNXBMFYSA-N 0 3 314.433 3.078 40 10 biogenic,in-vitro DGCBHN CCOC(=O)[C@@H](C)C1(c2ccccc2)C(=O)c2ccccc2C1=O ZINC000005459536 181246131 /nfs/dbraw/zinc/24/61/31/181246131.db2.gz HGCVSKXRMCLIMT-CYBMUJFWSA-N 0 3 322.360 3.203 40 10 DGCBHN [O-]c1ccccc1C[N@@H+]1CC[C@H](c2nnc(-c3ccccc3)o2)C1 ZINC000049169359 431936844 /nfs/dbraw/zinc/93/68/44/431936844.db2.gz LVLVLJWBKNRCMS-INIZCTEOSA-N 0 3 321.380 3.432 40 10 biogenic,in-vitro DGCBHN [O-]c1ccccc1C[N@H+]1CC[C@H](c2nnc(-c3ccccc3)o2)C1 ZINC000049169359 431936847 /nfs/dbraw/zinc/93/68/47/431936847.db2.gz LVLVLJWBKNRCMS-INIZCTEOSA-N 0 3 321.380 3.432 40 10 biogenic,in-vitro DGCBHN Cc1ccnc([C@@H]2CCN(Cc3ccc(N4CCCC4)cc3)C2)n1 ZINC000257236466 432420410 /nfs/dbraw/zinc/42/04/10/432420410.db2.gz HCIRABDAXXCMBW-GOSISDBHSA-N 0 3 322.456 3.375 40 10 DGCBHN O=c1oc2ccccc2n1[C@@H]1CCC[N@@H+](Cc2ccccc2[O-])C1 ZINC000012183895 275044486 /nfs/dbraw/zinc/04/44/86/275044486.db2.gz XLNYPDJRZBBYCK-OAHLLOKOSA-N 0 3 324.380 3.137 40 10 DGCBHN O=c1oc2ccccc2n1[C@@H]1CCC[N@H+](Cc2ccccc2[O-])C1 ZINC000012183895 275044487 /nfs/dbraw/zinc/04/44/87/275044487.db2.gz XLNYPDJRZBBYCK-OAHLLOKOSA-N 0 3 324.380 3.137 40 10 DGCBHN Cc1ccnc([C@H]2CCN(Cc3ccc(N4CCCC4)cc3)C2)n1 ZINC000257236467 432420921 /nfs/dbraw/zinc/42/09/21/432420921.db2.gz HCIRABDAXXCMBW-SFHVURJKSA-N 0 3 322.456 3.375 40 10 DGCBHN COc1cccc(C[NH2+][C@@H]2CCC[C@H]2Cc2cc(C)no2)c1[O-] ZINC000072395105 191149816 /nfs/dbraw/zinc/14/98/16/191149816.db2.gz QAIORNXVGJQYOO-XJKSGUPXSA-N 0 3 316.401 3.198 40 10 DGCBHN CCOC(=O)[C@H](C)C1(c2ccccc2)C(=O)c2ccccc2C1=O ZINC000005460015 181246483 /nfs/dbraw/zinc/24/64/83/181246483.db2.gz HGCVSKXRMCLIMT-ZDUSSCGKSA-N 0 3 322.360 3.203 40 10 DGCBHN Cc1nn(-c2ccc(C[NH+](C)C)c([O-])c2)nc1-c1ccccc1 ZINC000255189427 576005110 /nfs/dbraw/zinc/00/51/10/576005110.db2.gz PVJSSMBDSPQRAO-UHFFFAOYSA-N 0 3 308.385 3.010 40 10 DGCBHN COc1cc(CC[NH2+]Cc2ccccc2[O-])c(OC)cc1Cl ZINC000299817326 620937286 /nfs/dbraw/zinc/93/72/86/620937286.db2.gz VHWXICYYQMMZCW-UHFFFAOYSA-N 0 3 321.804 3.395 40 10 in-vitro DGCBHN [O-]c1ccc2ccccc2c1[C@@H](Cc1ccccc1)[NH2+]CCO ZINC000006580766 181357190 /nfs/dbraw/zinc/35/71/90/181357190.db2.gz GSHLIJHTMMLPOQ-GOSISDBHSA-N 0 3 307.393 3.411 40 10 DGCBHN O=c1oc2ccccc2n1[C@H]1CCC[N@@H+](Cc2ccccc2[O-])C1 ZINC000012183900 275044472 /nfs/dbraw/zinc/04/44/72/275044472.db2.gz XLNYPDJRZBBYCK-HNNXBMFYSA-N 0 3 324.380 3.137 40 10 DGCBHN O=c1oc2ccccc2n1[C@H]1CCC[N@H+](Cc2ccccc2[O-])C1 ZINC000012183900 275044474 /nfs/dbraw/zinc/04/44/74/275044474.db2.gz XLNYPDJRZBBYCK-HNNXBMFYSA-N 0 3 324.380 3.137 40 10 DGCBHN C[N@@H+]1CCc2c(Cl)c([O-])c(O)cc2[C@H](c2ccccc2)C1 ZINC000005966782 181301999 /nfs/dbraw/zinc/30/19/99/181301999.db2.gz OZWXDWVFTIFZHS-AWEZNQCLSA-N 0 3 303.789 3.371 40 10 in-vitro DGCBHN C[N@H+]1CCc2c(Cl)c([O-])c(O)cc2[C@H](c2ccccc2)C1 ZINC000005966782 181302002 /nfs/dbraw/zinc/30/20/02/181302002.db2.gz OZWXDWVFTIFZHS-AWEZNQCLSA-N 0 3 303.789 3.371 40 10 in-vitro DGCBHN COc1ccccc1N1CC[C@H]([NH2+][C@H](C)c2ccccc2[O-])C1 ZINC000183555420 432303074 /nfs/dbraw/zinc/30/30/74/432303074.db2.gz GJJOBXJTTMUWAJ-CABCVRRESA-N 0 3 312.413 3.330 40 10 DGCBHN COc1ccccc1N1CC[C@@H]([NH2+][C@@H](C)c2ccccc2[O-])C1 ZINC000183555372 278053868 /nfs/dbraw/zinc/05/38/68/278053868.db2.gz GJJOBXJTTMUWAJ-LSDHHAIUSA-N 0 3 312.413 3.330 40 10 DGCBHN O=[N+]([O-])c1ccc(/N=N/c2ccc(N3CCNCC3)cc2)cc1 ZINC000016400516 431612579 /nfs/dbraw/zinc/61/25/79/431612579.db2.gz GGFFQYBNMZRTIQ-VHEBQXMUSA-N 0 3 311.345 3.420 40 10 DGCBHN COc1ccccc1N1CC[C@H]([NH2+][C@@H](C)c2ccccc2[O-])C1 ZINC000183555404 295372347 /nfs/dbraw/zinc/37/23/47/295372347.db2.gz GJJOBXJTTMUWAJ-GJZGRUSLSA-N 0 3 312.413 3.330 40 10 DGCBHN COc1ccccc1N1CC[C@@H]([NH2+][C@H](C)c2ccccc2[O-])C1 ZINC000183555389 286501569 /nfs/dbraw/zinc/50/15/69/286501569.db2.gz GJJOBXJTTMUWAJ-HUUCEWRRSA-N 0 3 312.413 3.330 40 10 DGCBHN COc1cc2c(cc1OC)[C@H](Cc1ccc(N)cc1)N(C)CC2 ZINC000001704425 431236326 /nfs/dbraw/zinc/23/63/26/431236326.db2.gz CCTOTEIXUDCAEO-KRWDZBQOSA-N 0 3 312.413 3.058 40 10 DGCBHN Clc1cc(N2CCNCC2)ccc1OCc1ccccc1 ZINC000059569849 184139584 /nfs/dbraw/zinc/13/95/84/184139584.db2.gz GMWFVNNUKZUKHT-UHFFFAOYSA-N 0 3 302.805 3.329 40 10 in-vitro DGCBHN