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@]1(c2ccc(N3CCOCC3)cc2)NC(=O)[N-]C1=O ZINC000019460309 348062915 /nfs/dbraw/zinc/06/29/15/348062915.db2.gz HJZOCXZAOPNUHE-CQSZACIVSA-N -1 3 275.308 0.578 40 10 CCCBHM C[C@](N)(C(=O)[O-])c1ccc(N2CCOCC2)cc1 ZINC000001717858 347961901 /nfs/dbraw/zinc/96/19/01/347961901.db2.gz VLDVQIBMHXJFTL-CYBMUJFWSA-N -1 3 250.298 0.782 40 10 CCCBHM [O-]c1ccccc1CNC1(Cc2cc(CO)on2)COC1 ZINC000072321935 176369208 /nfs/dbraw/zinc/36/92/08/176369208.db2.gz WHUFZCMTHXLNOD-UHFFFAOYSA-N -1 3 290.319 0.974 40 10 biogenic,in-vitro CCCBHM COC(=O)c1[n-]nc(C)c1N=NN1CCC(C(N)=O)CC1 ZINC000016932257 348050958 /nfs/dbraw/zinc/05/09/58/348050958.db2.gz VHCLZVKBDAIBLF-WUKNDPDISA-N -1 3 294.315 0.701 40 10 CCCBHM COC(=O)c1n[n-]c(C)c1N=NN1CCC(C(N)=O)CC1 ZINC000016932257 348050961 /nfs/dbraw/zinc/05/09/61/348050961.db2.gz VHCLZVKBDAIBLF-WUKNDPDISA-N -1 3 294.315 0.701 40 10 CCCBHM CC(=O)[N-]C1=NC(=O)C(=CNCc2ccco2)S1 ZINC000618255200 365960006 /nfs/dbraw/zinc/96/00/06/365960006.db2.gz RIRRRYJSZVEFAZ-TWGQIWQCSA-N -1 3 265.294 0.976 40 10 CCCBHM [O-]c1c(O)c2n(Cc3ccccc3)c1CC1(C2)OCCO1 ZINC000001592469 296313532 /nfs/dbraw/zinc/31/35/32/296313532.db2.gz VFKRNAXDVGZWMI-BETUJISGSA-N -1 3 287.315 0.915 40 10 CCCBHM COc1ccc([C@@H]2CC(=O)[N-]C(NC#N)=N2)c(O)c1 ZINC000031759642 348126837 /nfs/dbraw/zinc/12/68/37/348126837.db2.gz NHQXUEHTYNWEQF-VIFPVBQESA-N -1 3 260.253 0.388 40 10 CCCBHM CCN1CCN(C=C2SC(=S)[N-]C2=O)CC1 ZINC000618254892 365959990 /nfs/dbraw/zinc/95/99/90/365959990.db2.gz JAIKKSJAWBYJKJ-FPLPWBNLSA-N -1 3 257.384 0.613 40 10 CCCBHM C[C@@](N)(C(=O)[O-])c1ccc(N2CCOCC2)cc1 ZINC000008628020 348012777 /nfs/dbraw/zinc/01/27/77/348012777.db2.gz VLDVQIBMHXJFTL-ZDUSSCGKSA-N -1 3 250.298 0.782 40 10 CCCBHM Cc1cccc2c(=O)c(C=C3C(=O)NNC3=O)c([O-])[nH]c12 ZINC000000036940 347936386 /nfs/dbraw/zinc/93/63/86/347936386.db2.gz FIQRFTFPZKCNNN-UHFFFAOYSA-N -1 3 285.259 0.087 40 10 CCCBHM Cc1cccc2c([O-])c(C=C3C(=O)NNC3=O)c(=O)[nH]c12 ZINC000000036940 347936390 /nfs/dbraw/zinc/93/63/90/347936390.db2.gz FIQRFTFPZKCNNN-UHFFFAOYSA-N -1 3 285.259 0.087 40 10 CCCBHM [O-]c1c(O)c2n(Cc3ccccc3)c1CC1(C2)OCCO1 ZINC000104247540 296313333 /nfs/dbraw/zinc/31/33/33/296313333.db2.gz VFKRNAXDVGZWMI-CHWSQXEVSA-N -1 3 287.315 0.915 40 10 CCCBHM COC(=O)c1[n-]nc(C)c1N=NN1CCC(C(N)=O)CC1 ZINC000104119174 349708479 /nfs/dbraw/zinc/70/84/79/349708479.db2.gz VHCLZVKBDAIBLF-MSUUIHNZSA-N -1 3 294.315 0.701 40 10 CCCBHM COC(=O)c1n[n-]c(C)c1N=NN1CCC(C(N)=O)CC1 ZINC000104119174 349708481 /nfs/dbraw/zinc/70/84/81/349708481.db2.gz VHCLZVKBDAIBLF-MSUUIHNZSA-N -1 3 294.315 0.701 40 10 CCCBHM O=[N+]([O-])c1ccc([O-])c(CN(CCO)CCO)c1 ZINC000001716736 347961811 /nfs/dbraw/zinc/96/18/11/347961811.db2.gz HTFAGPHFJNQRNY-UHFFFAOYSA-N -1 3 256.258 0.087 40 10 CCCBHM [O-]c1c(O)c2n(Cc3ccccc3)c1CC1(C2)OCCO1 ZINC000104247545 296313433 /nfs/dbraw/zinc/31/34/33/296313433.db2.gz VFKRNAXDVGZWMI-STQMWFEESA-N -1 3 287.315 0.915 40 10 CCCBHM O=C([O-])[C@@]1(Cc2ccc(O)c(O)c2)NCCS1 ZINC000001563835 304163329 /nfs/dbraw/zinc/16/33/29/304163329.db2.gz NSYCQCACHQTOLU-NSHDSACASA-N -1 3 255.295 0.758 40 10 CCCBHM O=C([O-])CN1CCN(c2ccc3c(c2)OCCO3)CC1 ZINC000015440577 348041077 /nfs/dbraw/zinc/04/10/77/348041077.db2.gz BCKDURCZKQTSLG-UHFFFAOYSA-N -1 3 278.308 0.664 40 10 CCCBHM O=C1N=C(NCCO)SC1=Cc1ccc(O)cc1[O-] ZINC000256055271 190005249 /nfs/dbraw/zinc/00/52/49/190005249.db2.gz ACCRIBVBPOJQFL-YHYXMXQVSA-N -1 3 280.305 0.650 40 10 CCCBHM O=C1N=C(NCCO)SC1=Cc1ccc([O-])cc1 ZINC000256055942 190006244 /nfs/dbraw/zinc/00/62/44/190006244.db2.gz ZYGQDGDMNRHKRY-YFHOEESVSA-N -1 3 264.306 0.944 40 10 CCCBHM O=C([O-])[C@]1(Cc2ccc(O)c(O)c2)NCCS1 ZINC000002028254 347965033 /nfs/dbraw/zinc/96/50/33/347965033.db2.gz NSYCQCACHQTOLU-LLVKDONJSA-N -1 3 255.295 0.758 40 10 CCCBHM COc1ccc([C@H]2CC(=O)[N-]C(NC#N)=N2)c(O)c1 ZINC000031759646 348126815 /nfs/dbraw/zinc/12/68/15/348126815.db2.gz NHQXUEHTYNWEQF-SECBINFHSA-N -1 3 260.253 0.388 40 10 CCCBHM Nc1ccc(CCn2cnc3c2nc[n-]c3=O)cc1 ZINC000008627234 170343286 /nfs/dbraw/zinc/34/32/86/170343286.db2.gz JPZGXEWITSFXDT-UHFFFAOYSA-N -1 3 255.281 0.945 40 10 CCCBHM C[C@@]1(c2ccc(N3CCOCC3)cc2)NC(=O)[N-]C1=O ZINC000019460307 348062812 /nfs/dbraw/zinc/06/28/12/348062812.db2.gz HJZOCXZAOPNUHE-AWEZNQCLSA-N -1 3 275.308 0.578 40 10 CCCBHM CCN1CCN(/C=C2\SC([N-]C(C)=O)=NC2=O)CC1 ZINC000618255050 365960340 /nfs/dbraw/zinc/96/03/40/365960340.db2.gz OENCVWSZUZJEPV-NTMALXAHSA-N -1 3 282.369 0.231 40 10 CCCBHM CC(=O)[N-]C1=NC(=O)C(=CNc2cc(C)on2)S1 ZINC000618254971 365959705 /nfs/dbraw/zinc/95/97/05/365959705.db2.gz LWFWMGOKSFNVNN-DAXSKMNVSA-N -1 3 266.282 0.424 40 10 CCCBHM COC(=O)C=c1[n-]n(-c2ccccn2)c(=O)c1=CN(C)C ZINC000100436780 389071454 /nfs/dbraw/zinc/07/14/54/389071454.db2.gz QOBVYEHYLYYGOW-KTKRTIGZSA-N -1 3 288.307 0.793 40 10 CCCBHM