smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]([NH2+][C@@H]1C[C@H]2OCCC[C@@H]12)c1cc(Br)cc(F)c1O ZINC000251697199 1029146556 /nfs/dbraw/zinc/14/65/56/1029146556.db2.gz JTCCMRGNQKDESM-IQDGUBICSA-N 1 2 344.224 3.512 10 10 EHCELO COc1cc(Cl)cc(C[N@@H+]2CCO[C@H](c3ccc(C)o3)C2)c1O ZINC000184701567 1032319399 /nfs/dbraw/zinc/31/93/99/1032319399.db2.gz QVKMVQFOZZTFLK-INIZCTEOSA-N 1 2 337.803 3.529 10 10 EHCELO COc1cc(Cl)cc(C[N@H+]2CCO[C@H](c3ccc(C)o3)C2)c1O ZINC000184701567 1032319411 /nfs/dbraw/zinc/31/94/11/1032319411.db2.gz QVKMVQFOZZTFLK-INIZCTEOSA-N 1 2 337.803 3.529 10 10 EHCELO Cc1nnc([C@H]([NH2+][C@@H](C)c2cc(Cl)ccc2O)c2ccccc2)[nH]1 ZINC000185324202 1032394298 /nfs/dbraw/zinc/39/42/98/1032394298.db2.gz IZHLYXCFUTZIDG-APPDUMDISA-N 1 2 342.830 3.912 10 10 EHCELO Oc1c([C@@H](Nc2cccc[nH+]2)c2ccccn2)ccc2cccnc21 ZINC000019843009 202024077 /nfs/dbraw/zinc/02/40/77/202024077.db2.gz ODYWXTWUNZPEGJ-LJQANCHMSA-N 1 2 328.375 3.932 10 10 EHCELO C[C@H]([NH2+][C@@H]1C[C@H]2OCCC[C@H]12)c1cc(Br)cc(F)c1O ZINC000187289199 1035801572 /nfs/dbraw/zinc/80/15/72/1035801572.db2.gz JTCCMRGNQKDESM-OUJOLJPFSA-N 1 2 344.224 3.512 10 10 EHCELO CC(C)c1nc2n(n1)CCC[C@H]2[NH2+]Cc1c(O)ccc(Cl)c1F ZINC000191308021 1036363340 /nfs/dbraw/zinc/36/33/40/1036363340.db2.gz UUOXHXTWABAHEQ-GFCCVEGCSA-N 1 2 338.814 3.524 10 10 EHCELO Cc1nnc([C@@H]([NH2+][C@@H](C)c2cc(Cl)ccc2O)c2ccccc2)[nH]1 ZINC000185324220 1032394154 /nfs/dbraw/zinc/39/41/54/1032394154.db2.gz IZHLYXCFUTZIDG-GTNSWQLSSA-N 1 2 342.830 3.912 10 10 EHCELO CC(C)c1nc2n(n1)CCC[C@H]2[NH2+][C@@H](C)c1ccc(F)c(F)c1O ZINC000187755159 1035857340 /nfs/dbraw/zinc/85/73/40/1035857340.db2.gz JAVHDMXFVLWGLQ-GXFFZTMASA-N 1 2 336.386 3.571 10 10 EHCELO Cc1nnc([C@H]([NH2+][C@H](C)c2ccc(N(C)C)cc2)c2ccccc2)[nH]1 ZINC000162509429 1042735923 /nfs/dbraw/zinc/73/59/23/1042735923.db2.gz VYNFEHHLTKFFBC-AUUYWEPGSA-N 1 2 335.455 3.619 10 10 EHCELO Cc1nnc([C@@H]([NH2+][C@H](C)c2cc(Cl)ccc2O)c2ccccc2)[nH]1 ZINC000185324253 1032393642 /nfs/dbraw/zinc/39/36/42/1032393642.db2.gz IZHLYXCFUTZIDG-DIFFPNOSSA-N 1 2 342.830 3.912 10 10 EHCELO CCOc1ccccc1-c1nc(COc2ccc[nH+]c2N)c(C)o1 ZINC000067696853 215188945 /nfs/dbraw/zinc/18/89/45/215188945.db2.gz MKBDITQBMVZKNK-UHFFFAOYSA-N 1 2 325.368 3.605 10 10 EHCELO CC(C)c1nc2n(n1)CCC[C@@H]2[NH2+][C@H](C)c1ccc(F)c(F)c1O ZINC000187755178 1035855803 /nfs/dbraw/zinc/85/58/03/1035855803.db2.gz JAVHDMXFVLWGLQ-MFKMUULPSA-N 1 2 336.386 3.571 10 10 EHCELO COc1cc(Cl)cc(C[N@@H+]2CCO[C@@H](c3ccc(C)o3)C2)c1O ZINC000184701584 1032320666 /nfs/dbraw/zinc/32/06/66/1032320666.db2.gz QVKMVQFOZZTFLK-MRXNPFEDSA-N 1 2 337.803 3.529 10 10 EHCELO COc1cc(Cl)cc(C[N@H+]2CCO[C@@H](c3ccc(C)o3)C2)c1O ZINC000184701584 1032320675 /nfs/dbraw/zinc/32/06/75/1032320675.db2.gz QVKMVQFOZZTFLK-MRXNPFEDSA-N 1 2 337.803 3.529 10 10 EHCELO CC(C)c1nc2n(n1)CCC[C@@H]2[NH2+][C@@H](C)c1ccc(F)c(F)c1O ZINC000187755141 1035855378 /nfs/dbraw/zinc/85/53/78/1035855378.db2.gz JAVHDMXFVLWGLQ-GWCFXTLKSA-N 1 2 336.386 3.571 10 10 EHCELO Cc1nnc([C@H]([NH2+][C@H](C)c2cc(Cl)ccc2O)c2ccccc2)[nH]1 ZINC000185324234 1032392952 /nfs/dbraw/zinc/39/29/52/1032392952.db2.gz IZHLYXCFUTZIDG-PIGZYNQJSA-N 1 2 342.830 3.912 10 10 EHCELO C[C@H]([NH2+][C@@H]1C[C@@H]2OCCC[C@@H]12)c1cc(Br)cc(F)c1O ZINC000251697198 1029146625 /nfs/dbraw/zinc/14/66/25/1029146625.db2.gz JTCCMRGNQKDESM-HUJUBCJISA-N 1 2 344.224 3.512 10 10 EHCELO CC(C)c1nc2n(n1)CCC[C@@H]2[NH2+]Cc1c(O)ccc(Cl)c1F ZINC000191308004 1036362917 /nfs/dbraw/zinc/36/29/17/1036362917.db2.gz UUOXHXTWABAHEQ-LBPRGKRZSA-N 1 2 338.814 3.524 10 10 EHCELO Oc1c(Cl)cccc1C[NH2+]Cc1ncc(-c2ccccc2)cn1 ZINC000184442903 1032272206 /nfs/dbraw/zinc/27/22/06/1032272206.db2.gz CKERBMOVCJPCGJ-UHFFFAOYSA-N 1 2 325.799 3.792 10 10 EHCELO CC(C)c1nc2n(n1)CCC[C@H]2[NH2+][C@H](C)c1ccc(F)c(F)c1O ZINC000187755201 1035855037 /nfs/dbraw/zinc/85/50/37/1035855037.db2.gz JAVHDMXFVLWGLQ-ZWNOBZJWSA-N 1 2 336.386 3.571 10 10 EHCELO Cc1nnc([C@@H]([NH2+][C@H](C)c2ccc(N(C)C)cc2)c2ccccc2)[nH]1 ZINC000162509548 1042736388 /nfs/dbraw/zinc/73/63/88/1042736388.db2.gz VYNFEHHLTKFFBC-KUHUBIRLSA-N 1 2 335.455 3.619 10 10 EHCELO Cc1nnc([C@@H]([NH2+][C@@H](C)c2ccc(N(C)C)cc2)c2ccccc2)[nH]1 ZINC000162509304 1042735956 /nfs/dbraw/zinc/73/59/56/1042735956.db2.gz VYNFEHHLTKFFBC-LIRRHRJNSA-N 1 2 335.455 3.619 10 10 EHCELO C[C@@H]([NH2+]Cc1ccccc1-n1cc[nH+]c1)c1ccc(F)c(F)c1[O-] ZINC000191218234 1036349714 /nfs/dbraw/zinc/34/97/14/1036349714.db2.gz YMBAYORKOBFYDE-GFCCVEGCSA-N 1 2 329.350 3.707 10 10 EHCELO C[C@H]([NH2+]Cc1ccccc1-n1cc[nH+]c1)c1ccc(F)c(F)c1[O-] ZINC000191218216 1036349279 /nfs/dbraw/zinc/34/92/79/1036349279.db2.gz YMBAYORKOBFYDE-LBPRGKRZSA-N 1 2 329.350 3.707 10 10 EHCELO C[C@H]([NH2+][C@@H]1C[C@@H]2OCCC[C@H]12)c1cc(Br)cc(F)c1O ZINC000251697200 1029146652 /nfs/dbraw/zinc/14/66/52/1029146652.db2.gz JTCCMRGNQKDESM-OIUVXRBSSA-N 1 2 344.224 3.512 10 10 EHCELO Cc1nnc([C@H]([NH2+][C@@H](C)c2ccc(N(C)C)cc2)c2ccccc2)[nH]1 ZINC000162509176 1042735496 /nfs/dbraw/zinc/73/54/96/1042735496.db2.gz VYNFEHHLTKFFBC-IFXJQAMLSA-N 1 2 335.455 3.619 10 10 EHCELO Oc1c([C@H](Nc2cccc[nH+]2)c2ccccn2)ccc2cccnc21 ZINC000019843011 212075487 /nfs/dbraw/zinc/07/54/87/212075487.db2.gz ODYWXTWUNZPEGJ-IBGZPJMESA-N 1 2 328.375 3.932 10 10 EHCELO Oc1ccc(-c2nc3ccccc3s2)cc1C[NH+]1CCOCC1 ZINC000019865118 212077101 /nfs/dbraw/zinc/07/71/01/212077101.db2.gz SUGAZOFQDFOZSS-UHFFFAOYSA-N 1 2 326.421 3.501 10 10 EHCELO