smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1cc(COc2ccc(N3CCNCC3)cc2)ccn1 ZINC000002527236 361238097 /nfs/dbraw/zinc/23/80/97/361238097.db2.gz IOJMGRPUOPQTKX-UHFFFAOYSA-N 0 3 269.348 2.070 40 10 CECBHN CCOC(=O)C1CCN(Cc2ccc(N)cc2)CC1 ZINC000078684667 177371603 /nfs/dbraw/zinc/37/16/03/177371603.db2.gz UVUDNJXFMOTJFN-UHFFFAOYSA-N 0 3 262.353 2.044 40 10 CECBHN COc1ccc2c(c1[O-])C[NH2+]C[C@H]2c1ccc(O)cc1O ZINC000031689669 361717339 /nfs/dbraw/zinc/71/73/39/361717339.db2.gz RKXZBTDNVYPQHD-GFCCVEGCSA-N 0 3 287.315 2.047 40 10 CECBHN [NH3+]C[C@H]1CCCN(Cc2cc(Cl)ccc2[O-])C1 ZINC000044527673 343474150 /nfs/dbraw/zinc/47/41/50/343474150.db2.gz QKMAUYKLPGKCBF-SNVBAGLBSA-N 0 3 254.761 2.216 40 10 CECBHN [NH3+]C[C@@H]1CCCN(Cc2cc(Cl)ccc2[O-])C1 ZINC000044527674 343474318 /nfs/dbraw/zinc/47/43/18/343474318.db2.gz QKMAUYKLPGKCBF-JTQLQIEISA-N 0 3 254.761 2.216 40 10 CECBHN C[C@@H](O)C[NH+](Cc1c([O-])ccc2ccccc21)C[C@@H](C)O ZINC000001679458 296180516 /nfs/dbraw/zinc/18/05/16/296180516.db2.gz GJVXIIDAOYGDNX-CHWSQXEVSA-N 0 3 289.375 2.109 40 10 CECBHN Cc1cc(CN2CCC[C@@H](O)C2)c(C)n1-c1ccccn1 ZINC000072397835 176395575 /nfs/dbraw/zinc/39/55/75/176395575.db2.gz NXWCODSXGGBWTE-MRXNPFEDSA-N 0 3 285.391 2.446 40 10 CECBHN [NH3+][C@@H]1CCCN(Cc2cc(Br)ccc2[O-])C1 ZINC000219507980 370225125 /nfs/dbraw/zinc/22/51/25/370225125.db2.gz CVTKGOGMYCOSDH-LLVKDONJSA-N 0 3 285.185 2.078 40 10 CECBHN Cc1cc(C)nc(NCCNCc2ccc(N(C)C)cc2)n1 ZINC000062717875 262301780 /nfs/dbraw/zinc/30/17/80/262301780.db2.gz YMMUYVBFTSVEFU-UHFFFAOYSA-N 0 3 299.422 2.361 40 10 CECBHN CCn1cc(CNCc2ccc(N(C)C)cc2)cn1 ZINC000020351212 171156074 /nfs/dbraw/zinc/15/60/74/171156074.db2.gz RRNNFSLJPGZQPD-UHFFFAOYSA-N 0 3 258.369 2.259 40 10 CECBHN Cc1cc(CN2CCC[C@H](O)C2)c(C)n1-c1ccccn1 ZINC000072397834 176395506 /nfs/dbraw/zinc/39/55/06/176395506.db2.gz NXWCODSXGGBWTE-INIZCTEOSA-N 0 3 285.391 2.446 40 10 CECBHN Cc1nn(C)cc1CNCc1ccc(N(C)C)cc1 ZINC000012395342 361382494 /nfs/dbraw/zinc/38/24/94/361382494.db2.gz CEYOJTKTZOJEAO-UHFFFAOYSA-N 0 3 258.369 2.084 40 10 CECBHN CCN(C(=O)c1cn[n-]c1[C@H]1CC[NH2+]C1)c1ccccc1 ZINC000072343614 176372292 /nfs/dbraw/zinc/37/22/92/176372292.db2.gz YKGUKHQDHCHZKK-LBPRGKRZSA-N 0 3 284.363 2.153 40 10 CECBHN Cn1nc(C(F)(F)F)cc1CNCc1ccccc1O ZINC000256051597 527550858 /nfs/dbraw/zinc/55/08/58/527550858.db2.gz JTZCSXMUFXXZMR-UHFFFAOYSA-N 0 3 285.269 2.434 40 10 CECBHN CCN1CC[NH+](Cc2ccc3cccnc3c2[O-])CC1 ZINC000019791720 361554986 /nfs/dbraw/zinc/55/49/86/361554986.db2.gz MDEYGZCQXRSDGW-UHFFFAOYSA-N 0 3 271.364 2.078 40 10 CECBHN Cc1cc(/C=C2/NC(=O)N(C)C2=O)c(C)n1-c1ccncc1 ZINC000409192877 280291814 /nfs/dbraw/zinc/29/18/14/280291814.db2.gz GPNSUTHACKKNTA-NTEUORMPSA-N 0 3 296.330 2.012 40 10 CECBHN [NH3+]C1CCN(Cc2cc(Br)ccc2[O-])CC1 ZINC000032050845 361725918 /nfs/dbraw/zinc/72/59/18/361725918.db2.gz PSVDFKWMDYOLOB-UHFFFAOYSA-N 0 3 285.185 2.078 40 10 CECBHN CCOC(CN(C)Cc1ccccc1O)OCC ZINC000124946006 187162384 /nfs/dbraw/zinc/16/23/84/187162384.db2.gz XBXQSPMMYFRAOZ-UHFFFAOYSA-N 0 3 253.342 2.223 40 10 CECBHN OC[C@@H]1CCN(Cc2ccc(N3CCCC3)c(F)c2)C1 ZINC000072398342 176396389 /nfs/dbraw/zinc/39/63/89/176396389.db2.gz LZBXJDKIKKGMHH-CQSZACIVSA-N 0 3 278.371 2.240 40 10 CECBHN C[C@H](O)C[NH+](Cc1c([O-])ccc2ccccc21)C[C@H](C)O ZINC000001679459 278289079 /nfs/dbraw/zinc/28/90/79/278289079.db2.gz GJVXIIDAOYGDNX-STQMWFEESA-N 0 3 289.375 2.109 40 10 CECBHN C[C@@H](O)C[N@@H+](Cc1c([O-])ccc2ccccc21)C[C@H](C)O ZINC000001679457 394452590 /nfs/dbraw/zinc/45/25/90/394452590.db2.gz GJVXIIDAOYGDNX-BETUJISGSA-N 0 3 289.375 2.109 40 10 CECBHN C[C@@H](O)C[N@H+](Cc1c([O-])ccc2ccccc21)C[C@H](C)O ZINC000001679457 394452592 /nfs/dbraw/zinc/45/25/92/394452592.db2.gz GJVXIIDAOYGDNX-BETUJISGSA-N 0 3 289.375 2.109 40 10 CECBHN Cc1nnc([C@H]2CCN(Cc3ccc(N(C)C)cc3)C2)o1 ZINC000049169190 362343340 /nfs/dbraw/zinc/34/33/40/362343340.db2.gz KMTGGJREFGOXGH-AWEZNQCLSA-N 0 3 286.379 2.434 40 10 biogenic,in-vitro CECBHN CN(C)c1ccc(CNCc2cnn(CCF)c2)cc1 ZINC000256054322 190005468 /nfs/dbraw/zinc/00/54/68/190005468.db2.gz VWCYMSITRQMZER-UHFFFAOYSA-N 0 3 276.359 2.208 40 10 CECBHN [NH3+]C[C@@H]1CCCN(Cc2cc(Br)ccc2[O-])C1 ZINC000219712734 370226715 /nfs/dbraw/zinc/22/67/15/370226715.db2.gz IQLCNRHJGXVSBB-JTQLQIEISA-N 0 3 299.212 2.325 40 10 CECBHN COc1ccc2c(c1[O-])C[NH2+]C[C@@H]2c1ccc(O)cc1O ZINC000031689665 361717593 /nfs/dbraw/zinc/71/75/93/361717593.db2.gz RKXZBTDNVYPQHD-LBPRGKRZSA-N 0 3 287.315 2.047 40 10 CECBHN c1cncc(COc2ccc(N3CCNCC3)cc2)c1 ZINC000002527246 361237675 /nfs/dbraw/zinc/23/76/75/361237675.db2.gz NQVGIYRLLXQAIL-UHFFFAOYSA-N 0 3 269.348 2.070 40 10 CECBHN CC(C)c1cc(CNCc2ccc(O)cc2O)n(C)n1 ZINC000256054985 190005535 /nfs/dbraw/zinc/00/55/35/190005535.db2.gz YQPJABFBCJWIJI-UHFFFAOYSA-N 0 3 275.352 2.245 40 10 CECBHN O=C1c2ccccc2C(=O)N1N=[N+]([O-])c1ccccc1 ZINC000104229968 364687453 /nfs/dbraw/zinc/68/74/53/364687453.db2.gz VCSZKWFRMNXZLS-UHFFFAOYSA-N 0 3 267.244 2.492 40 10 CECBHN O=C1c2ccccc2C(=O)N1[N-][N+](=O)c1ccccc1 ZINC000104229968 364687456 /nfs/dbraw/zinc/68/74/56/364687456.db2.gz VCSZKWFRMNXZLS-UHFFFAOYSA-N 0 3 267.244 2.492 40 10 CECBHN [NH3+]C[C@H]1CCCN(Cc2cc(Br)ccc2[O-])C1 ZINC000219712813 370226550 /nfs/dbraw/zinc/22/65/50/370226550.db2.gz IQLCNRHJGXVSBB-SNVBAGLBSA-N 0 3 299.212 2.325 40 10 CECBHN CCN(C(=O)c1cn[n-]c1[C@@H]1CC[NH2+]C1)c1ccccc1 ZINC000072343613 176372222 /nfs/dbraw/zinc/37/22/22/176372222.db2.gz YKGUKHQDHCHZKK-GFCCVEGCSA-N 0 3 284.363 2.153 40 10 CECBHN [O-]c1ccccc1[C@H](Cc1ccccc1)[NH2+]CCO ZINC000001666261 361214512 /nfs/dbraw/zinc/21/45/12/361214512.db2.gz AOQKOCBUVYMLPL-HNNXBMFYSA-N 0 3 257.333 2.258 40 10 CECBHN [NH3+][C@H]1CCCN(Cc2cc(Br)ccc2[O-])C1 ZINC000219508054 370225447 /nfs/dbraw/zinc/22/54/47/370225447.db2.gz CVTKGOGMYCOSDH-NSHDSACASA-N 0 3 285.185 2.078 40 10 CECBHN [O-]c1ccccc1[C@@H](Cc1ccccc1)[NH2+]CCO ZINC000006580813 170215369 /nfs/dbraw/zinc/21/53/69/170215369.db2.gz AOQKOCBUVYMLPL-OAHLLOKOSA-N 0 3 257.333 2.258 40 10 CECBHN OC[C@H]1CCN(Cc2ccc(N3CCCC3)c(F)c2)C1 ZINC000072398341 176396499 /nfs/dbraw/zinc/39/64/99/176396499.db2.gz LZBXJDKIKKGMHH-AWEZNQCLSA-N 0 3 278.371 2.240 40 10 CECBHN