smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1C(=O)N/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1=O ZINC000409192940 282651270 /nfs/dbraw/zinc/65/12/70/282651270.db2.gz GIRYETJRSPHAIR-DHZHZOJOSA-N 0 0 332.316 0.954 40 10 ECCBRN COc1ccc(N2CCN(S(C)(=O)=O)[C@H](C(=O)N(C)C)C2)cc1 ZINC000072361495 203206432 /nfs/dbraw/zinc/20/64/32/203206432.db2.gz VLECCSHUQVPEAY-AWEZNQCLSA-N 0 0 341.433 0.234 40 10 ECCBRN NC(=O)C(=CN1C(=O)/C(=C\c2cccc(O)c2)SC1=S)C(N)=O ZINC000001637313 435962613 /nfs/dbraw/zinc/96/26/13/435962613.db2.gz XHEYSDKRFSHOIP-BJMVGYQFSA-N 0 0 349.393 0.448 40 10 ECCBRN COc1ccc(NC(=O)CC2(C)NNC(=S)NN2)c(OC)c1 ZINC000005614250 435992279 /nfs/dbraw/zinc/99/22/79/435992279.db2.gz CRZLCXWQERQXDY-UHFFFAOYSA-N 0 0 325.394 0.236 40 10 ECCBRN COc1cc(N2Cc3ncn(C)c3[C@H](C(=O)NCC3CC3)C2)ncn1 ZINC000248050638 536833741 /nfs/dbraw/zinc/83/37/41/536833741.db2.gz RAYWNGQVMUDHOV-GFCCVEGCSA-N 0 0 342.403 0.849 40 10 ECCBRN NC(=O)COc1ccc(Cl)cc1C=C1C(=O)NC(=S)NC1=O ZINC000001103872 435959655 /nfs/dbraw/zinc/95/96/55/435959655.db2.gz GMWKISVKAZUNSS-UHFFFAOYSA-N 0 0 339.760 0.118 40 10 ECCBRN CC(C)OC(=O)COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1 ZINC000409189162 438583372 /nfs/dbraw/zinc/58/33/72/438583372.db2.gz JCVACOMRFUAYNY-UHFFFAOYSA-N 0 0 348.380 0.931 40 10 ECCBRN O=C1NC(=S)NC(=O)C1=Cc1ccc(N2CCOCC2)c(F)c1 ZINC000409127979 254764764 /nfs/dbraw/zinc/76/47/64/254764764.db2.gz RFCLWXZNWGZHLO-UHFFFAOYSA-N 0 0 335.360 0.577 40 10 ECCBRN CN1C(=O)C(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)N(C)C1=S ZINC000059139195 277006040 /nfs/dbraw/zinc/00/60/40/277006040.db2.gz ZFGBDPZMZLKLSK-UHFFFAOYSA-N 0 0 349.324 0.922 40 10 ECCBRN CCOC(=O)COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1 ZINC000408988599 438583668 /nfs/dbraw/zinc/58/36/68/438583668.db2.gz IMOAEQILCRBOSM-UHFFFAOYSA-N 0 0 334.353 0.543 40 10 ECCBRN COc1ccc(N2CCN(c3cc(C)ncn3)[C@@H](C(N)=O)C2)cc1 ZINC000072383473 203211198 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CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNn3cnnc3)C2=O)cc1 ZINC000408528921 438582321 /nfs/dbraw/zinc/58/23/21/438582321.db2.gz GIACAXYCVOOXGO-KPKJPENVSA-N 0 0 342.315 0.387 40 10 ECCBRN COc1ccc(N2CCN(C(=O)CCN3C(=O)CCC3=O)CC2)cc1 ZINC000008139009 536678794 /nfs/dbraw/zinc/67/87/94/536678794.db2.gz BQJRSGGWTJGYDE-UHFFFAOYSA-N 0 0 345.399 0.883 40 10 ECCBRN O=S1(=O)CC[C@H](Nc2ccccc2N[C@H]2CCS(=O)(=O)C2)C1 ZINC000040177515 213279882 /nfs/dbraw/zinc/27/98/82/213279882.db2.gz GNLQZQOKKUXNFV-RYUDHWBXSA-N 0 0 344.458 0.885 40 10 ECCBRN NC(=O)c1c(N)[n+]([O-])c2cc(N3CCCCCC3)c(F)cc2[n+]1[O-] ZINC000004745401 279595613 /nfs/dbraw/zinc/59/56/13/279595613.db2.gz KYSKEOQCYZBDNJ-UHFFFAOYSA-N 0 0 335.339 0.307 40 10 ECCBRN O=C(Cn1c(=O)sc2ccccc21)NN1C(=O)CSC1=S ZINC000032594723 436241947 /nfs/dbraw/zinc/24/19/47/436241947.db2.gz ZIRGTOVLSYZBAF-UHFFFAOYSA-N 0 0 339.423 0.955 40 10 ECCBRN Cc1cc(=O)n2c(n1)NC(N1CCOCC1)=N[C@@H]2c1ccccc1O ZINC000104279732 280305835 /nfs/dbraw/zinc/30/58/35/280305835.db2.gz 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/nfs/dbraw/zinc/74/86/73/438748673.db2.gz MPNGVUWWCLZQSB-STQMWFEESA-N 0 0 327.406 0.270 40 10 ECCBRN COC(=O)COc1ccccc1C=C1C(=O)N(C)C(=S)N(C)C1=O ZINC000059140032 436631159 /nfs/dbraw/zinc/63/11/59/436631159.db2.gz GDDAWQWAESCTID-UHFFFAOYSA-N 0 0 348.380 0.837 40 10 ECCBRN CN1CCN(c2cc3c(cc2F)[n+]([O-])c2c([n+]3[O-])CCCC2)CC1 ZINC000004624636 435979636 /nfs/dbraw/zinc/97/96/36/435979636.db2.gz XAHWKZGCQCURCC-UHFFFAOYSA-N 0 0 332.379 0.876 40 10 ECCBRN CN1C(=O)/C(=C/c2ccc(N3CCOCC3)c(F)c2)C(=O)NC1=S ZINC000409148924 438583417 /nfs/dbraw/zinc/58/34/17/438583417.db2.gz UNEGHGXYIKHJHL-DHZHZOJOSA-N 0 0 349.387 0.919 40 10 ECCBRN CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1NCc1ccc(N)cc1 ZINC000575421040 438748844 /nfs/dbraw/zinc/74/88/44/438748844.db2.gz MPNGVUWWCLZQSB-QWHCGFSZSA-N 0 0 327.406 0.270 40 10 ECCBRN COC(=O)[C@]1(C)N[C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000222437599 291982000 /nfs/dbraw/zinc/98/20/00/291982000.db2.gz VSRPPMMZWAVKTF-UHQDVWGKSA-N 0 0 345.399 0.560 40 10 ECCBRN 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