smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1ccc(N=C2c3ccccc3-c3ccccc32)cc1 ZINC000001602450 567839427 /nfs/dbraw/zinc/83/94/27/567839427.db2.gz FSHGEJNHETXXNN-UHFFFAOYSA-N -1 0 299.329 4.534 40 30 CJEBRM CCCCCCCCN(C)/N=N/c1ccccc1C(=O)[O-] ZINC000001702175 528128130 /nfs/dbraw/zinc/12/81/30/528128130.db2.gz YFEJLDIRNFLSKU-ISLYRVAYSA-N -1 0 291.395 4.676 40 30 CJEBRM CCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1 ZINC000002035988 567844003 /nfs/dbraw/zinc/84/40/03/567844003.db2.gz UASQKKHYUPBQJR-UHFFFAOYSA-N -1 0 298.448 4.617 40 30 CJEBRM CCCCCCCCCOc1ccc(C(=O)[O-])c(F)c1 ZINC000002512358 528127270 /nfs/dbraw/zinc/12/72/70/528127270.db2.gz PMJPJVHQCIEEHK-UHFFFAOYSA-N -1 0 282.355 4.653 40 30 CJEBRM CCCCCCCCCCC#CC#CCCCC(=O)[O-] ZINC000002567251 567848567 /nfs/dbraw/zinc/84/85/67/567848567.db2.gz VTTZLZZKHKSOGQ-UHFFFAOYSA-N -1 0 276.420 4.779 40 30 CJEBRM CC/C=C\C[C@@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)[O-] ZINC000004095588 169930612 /nfs/dbraw/zinc/93/06/12/169930612.db2.gz PMTMAFAPLCGXGK-JMTMCXQRSA-N -1 0 292.419 4.529 40 30 in-vitro CJEBRM O=C(/C=C/c1ccc(Cl)cc1)c1ccc([O-])c(Cl)c1 ZINC000004722937 170005729 /nfs/dbraw/zinc/00/57/29/170005729.db2.gz DUEJSNOEKHXZKL-XVNBXDOJSA-N -1 0 293.149 4.595 40 30 CJEBRM C#CCCCCCCCCCCCCCC(=O)[O-] ZINC000005112345 170067336 /nfs/dbraw/zinc/06/73/36/170067336.db2.gz PUZGUNYANHPRKM-UHFFFAOYSA-N -1 0 252.398 4.776 40 30 in-vitro CJEBRM CCCCCCC(=O)CC#CCCCCCCCC(=O)[O-] ZINC000005540103 170110745 /nfs/dbraw/zinc/11/07/45/170110745.db2.gz OWWCANRSILCUCQ-UHFFFAOYSA-N -1 0 294.435 4.735 40 30 CJEBRM CC[C@H](C)c1ccccc1/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000005908044 570381082 /nfs/dbraw/zinc/38/10/82/570381082.db2.gz CXFPLZAGEXNROP-HWQJWEFDSA-N -1 0 298.342 4.565 40 30 CJEBRM CC[C@H](C)c1ccccc1/N=C/c1cccc([N+](=O)[O-])c1[O-] ZINC000005908045 570381271 /nfs/dbraw/zinc/38/12/71/570381271.db2.gz XOYHFZUUVQVSMH-HWQJWEFDSA-N -1 0 298.342 4.565 40 30 CJEBRM Fc1ccc(CSC(=S)[N-]c2ccc(F)cc2)cc1 ZINC000006512358 170208241 /nfs/dbraw/zinc/20/82/41/170208241.db2.gz IDENYHKRFISLHI-UHFFFAOYSA-N -1 0 295.379 4.816 40 30 CJEBRM Fc1ccc([N-]C(=S)SCc2ccccc2)cc1F ZINC000006575156 230369796 /nfs/dbraw/zinc/36/97/96/230369796.db2.gz DOPIVRQOWCNLSJ-UHFFFAOYSA-N -1 0 295.379 4.816 40 30 CJEBRM CCCCCCCCCCCCCC[C@@]1(C(=O)[O-])CO1 ZINC000008214438 520008108 /nfs/dbraw/zinc/00/81/08/520008108.db2.gz FGIJQXGDQVNWKH-KRWDZBQOSA-N -1 0 284.440 4.931 40 30 in-man CJEBRM Cc1c(Cl)cccc1/N=C/c1ccc([O-])c(Cl)c1 ZINC000008277879 567078157 /nfs/dbraw/zinc/07/81/57/567078157.db2.gz CFKSUOFZRJJAFQ-CAOOACKPSA-N -1 0 280.154 4.758 40 30 CJEBRM Cc1ccc(/N=C/c2cc(Cl)c([O-])c(Cl)c2)cc1 ZINC000008371751 567931009 /nfs/dbraw/zinc/93/10/09/567931009.db2.gz MJOJSGJOWFFNSZ-CAOOACKPSA-N -1 0 280.154 4.758 40 30 CJEBRM Cc1cc(/N=C/c2ccc3ccccc3c2O)ccc1F ZINC000008549159 570219220 /nfs/dbraw/zinc/21/92/20/570219220.db2.gz VOADUBBXMORWCU-RGVLZGJSSA-N -1 0 279.314 4.744 40 30 CJEBRM Cc1ccccc1/N=C/c1cc(Cl)c([O-])c(Cl)c1 ZINC000008570813 567081938 /nfs/dbraw/zinc/08/19/38/567081938.db2.gz DGELRYSYJYBWSF-CAOOACKPSA-N -1 0 280.154 4.758 40 30 CJEBRM CC/C=C/CC1=C(CCCCCCCC(=O)[O-])CCC1=O ZINC000013452110 567860649 /nfs/dbraw/zinc/86/06/49/567860649.db2.gz RHVWQVSLVMXMBR-XVNBXDOJSA-N -1 0 292.419 4.818 40 30 biogenic,in-vitro CJEBRM CC/C=C\C[C@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)[O-] ZINC000013512454 560217972 /nfs/dbraw/zinc/21/79/72/560217972.db2.gz PMTMAFAPLCGXGK-TTXFDSJOSA-N -1 0 292.419 4.529 40 30 biogenic,in-vitro CJEBRM O=C(/C=C\c1ccc(Cl)cc1)c1cc(Cl)ccc1[O-] ZINC000017314035 567875569 /nfs/dbraw/zinc/87/55/69/567875569.db2.gz TTWITESQDJUURJ-CLTKARDFSA-N -1 0 293.149 4.595 40 30 CJEBRM O=C(/C=C\c1ccc(Cl)cc1)c1ccc([O-])c(Cl)c1 ZINC000017314037 567875676 /nfs/dbraw/zinc/87/56/76/567875676.db2.gz DUEJSNOEKHXZKL-CLTKARDFSA-N -1 0 293.149 4.595 40 30 CJEBRM CCCCCCCCCCCCCC[C@]1(C(=O)[O-])CO1 ZINC000036338585 567889459 /nfs/dbraw/zinc/88/94/59/567889459.db2.gz FGIJQXGDQVNWKH-QGZVFWFLSA-N -1 0 284.440 4.931 40 30 in-man CJEBRM CCCCCCCCOc1ccc(C(=O)[O-])cc1OCC ZINC000059055108 567956390 /nfs/dbraw/zinc/95/63/90/567956390.db2.gz ZCRLKTXKYQHQTK-UHFFFAOYSA-N -1 0 294.391 4.523 40 30 CJEBRM [S-]c1ccccc1/N=C/c1cccn1-c1ccccc1 ZINC000059249034 262387524 /nfs/dbraw/zinc/38/75/24/262387524.db2.gz CPWWCUAWQLSEDC-QGOAFFKASA-N -1 0 278.380 4.517 40 30 CJEBRM [O-]/N=C/c1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1 ZINC000070461241 566862636 /nfs/dbraw/zinc/86/26/36/566862636.db2.gz VQEBCDMUBZOTSB-PJQLUOCWSA-N -1 0 290.533 4.715 40 30 CJEBRM CC/C=C\C/C=C\C=C\C(=O)CCCCCCCC(=O)[O-] ZINC000071404741 176155344 /nfs/dbraw/zinc/15/53/44/176155344.db2.gz ACHDMUPTZYZIGR-CUHSZNQNSA-N -1 0 292.419 4.840 40 30 in-vitro CJEBRM Cc1cc(O)c(C(C)C)cc1/N=C/c1ccc(N(C)C)cc1 ZINC000084460126 570252968 /nfs/dbraw/zinc/25/29/68/570252968.db2.gz JICLFSVEWIEWCK-UDWIEESQSA-N -1 0 296.414 4.641 40 30 CJEBRM CCCCCCCCCCCCCCCS(=O)(=O)[O-] ZINC000100019805 567911780 /nfs/dbraw/zinc/91/17/80/567911780.db2.gz TWBKZBJAVASNII-UHFFFAOYSA-N -1 0 292.485 4.965 40 30 CJEBRM CC(=CC(=O)c1ccc(C)cc1)Nc1cc([S-])ccc1C ZINC000100246038 567912534 /nfs/dbraw/zinc/91/25/34/567912534.db2.gz OCFCUQAEIDIGCQ-GXDHUFHOSA-N -1 0 297.423 4.791 40 30 CJEBRM CCCCCCCCCCCCCC[C@H](O)CC(=O)[O-] ZINC000100305273 570266727 /nfs/dbraw/zinc/26/67/27/570266727.db2.gz FWZUXWSQLNHYIC-INIZCTEOSA-N -1 0 286.456 4.913 40 30 CJEBRM CCCCCCCCCCCCCC[C@@H](O)CC(=O)[O-] ZINC000100305277 570266841 /nfs/dbraw/zinc/26/68/41/570266841.db2.gz FWZUXWSQLNHYIC-MRXNPFEDSA-N -1 0 286.456 4.913 40 30 CJEBRM CCCCc1oc2ccccc2c1CC1=CCC([O-])=CC1=O ZINC000100614032 570354638 /nfs/dbraw/zinc/35/46/38/570354638.db2.gz CDYFWVHPYKBMHI-UHFFFAOYSA-N -1 0 296.366 4.659 40 30 CJEBRM CCCCCCCCc1ccc(C(=N\[O-])/C(C)=N/O)cc1 ZINC000100932736 567914055 /nfs/dbraw/zinc/91/40/55/567914055.db2.gz NRGVGJHEGRMMJH-UJYJBITFSA-N -1 0 290.407 4.618 40 30 CJEBRM CCCCCCCCC(=N/O)/C(=N\[O-])c1ccc(C)cc1 ZINC000100934047 567914195 /nfs/dbraw/zinc/91/41/95/567914195.db2.gz SGARMSAMQNNUMH-YGGBKCGDSA-N -1 0 290.407 4.754 40 30 CJEBRM CCCCCCCCCOc1ccc(/C=C/C(=O)[O-])cc1 ZINC000101005018 520028814 /nfs/dbraw/zinc/02/88/14/520028814.db2.gz ZHNANUXWOCUJGB-SDNWHVSQSA-N -1 0 290.403 4.914 40 30 CJEBRM CCCCCC/C=C\C=C\[C@H](O)CCCCCCC(=O)[O-] ZINC000102987523 185802472 /nfs/dbraw/zinc/80/24/72/185802472.db2.gz NTYHQKJCCYNCMG-XTWSQWSMSA-N -1 0 296.451 4.855 40 30 biogenic,in-vitro CJEBRM CCCCCC/C=C\C=C\[C@@H](O)CCCCCCC(=O)[O-] ZINC000102987524 560050743 /nfs/dbraw/zinc/05/07/43/560050743.db2.gz NTYHQKJCCYNCMG-MCDACDRWSA-N -1 0 296.451 4.855 40 30 biogenic,in-vitro CJEBRM CCCCCCCCN(C)/N=N\c1ccccc1C(=O)[O-] ZINC000104151061 567916206 /nfs/dbraw/zinc/91/62/06/567916206.db2.gz YFEJLDIRNFLSKU-ZCXUNETKSA-N -1 0 291.395 4.676 40 30 CJEBRM CCCCCCCCOc1ccc(Cl)cc1C(=O)[O-] ZINC000105710875 528132765 /nfs/dbraw/zinc/13/27/65/528132765.db2.gz UCRFIUVPOGZKMC-UHFFFAOYSA-N -1 0 284.783 4.778 40 30 CJEBRM Cc1cc(/C=N/c2cccc(O)c2)c(C)n1-c1ccccc1 ZINC000408737333 567860889 /nfs/dbraw/zinc/86/08/89/567860889.db2.gz BUTQXQMKWVYJTL-DEDYPNTBSA-N -1 0 290.366 4.550 40 30 CJEBRM Cc1c(/C=N\c2ccccc2[S-])c2ccccc2n1C ZINC000408814465 567933210 /nfs/dbraw/zinc/93/32/10/567933210.db2.gz HBVFQQKWJKTWLL-WQRHYEAKSA-N -1 0 280.396 4.526 40 30 CJEBRM Cc1cc(/C=N\c2ccccc2[S-])ccc1N1CCCC1 ZINC000408853065 567933260 /nfs/dbraw/zinc/93/32/60/567933260.db2.gz PMIYNTFLNAINDV-UYRXBGFRSA-N -1 0 296.439 4.635 40 30 CJEBRM CC[C@H](C)c1ccc(/N=C/c2ccc([O-])c([N+](=O)[O-])c2)cc1 ZINC000408965267 567933554 /nfs/dbraw/zinc/93/35/54/567933554.db2.gz VDJPKKZRWAMHTP-HWQJWEFDSA-N -1 0 298.342 4.565 40 30 CJEBRM CC[C@@H](C)c1ccc(/N=C/c2ccc([O-])c([N+](=O)[O-])c2)cc1 ZINC000408965268 529429886 /nfs/dbraw/zinc/42/98/86/529429886.db2.gz VDJPKKZRWAMHTP-MBNTZHJCSA-N -1 0 298.342 4.565 40 30 CJEBRM CC[C@H](C)c1ccc(/N=C/c2cccc([N+](=O)[O-])c2[O-])cc1 ZINC000409090780 567934159 /nfs/dbraw/zinc/93/41/59/567934159.db2.gz QDWPFNKGEDCALV-HWQJWEFDSA-N -1 0 298.342 4.565 40 30 CJEBRM CC[C@@H](C)c1ccc(/N=C/c2cccc([N+](=O)[O-])c2[O-])cc1 ZINC000409090782 567934193 /nfs/dbraw/zinc/93/41/93/567934193.db2.gz QDWPFNKGEDCALV-MBNTZHJCSA-N -1 0 298.342 4.565 40 30 CJEBRM CC[C@H](C)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000409108753 567934362 /nfs/dbraw/zinc/93/43/62/567934362.db2.gz VRTJMJDCCZXOIN-HWQJWEFDSA-N -1 0 298.342 4.565 40 30 CJEBRM CC[C@@H](C)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000409108754 567934356 /nfs/dbraw/zinc/93/43/56/567934356.db2.gz VRTJMJDCCZXOIN-MBNTZHJCSA-N -1 0 298.342 4.565 40 30 CJEBRM Cc1ccc(/N=C/c2ccc([O-])c(Cl)c2)cc1Cl ZINC000409201625 261148434 /nfs/dbraw/zinc/14/84/34/261148434.db2.gz NCYZBROAEPPKNC-CAOOACKPSA-N -1 0 280.154 4.758 40 30 CJEBRM Cc1ccc(Cl)cc1/N=C/c1ccc([O-])c(Cl)c1 ZINC000409213302 567934860 /nfs/dbraw/zinc/93/48/60/567934860.db2.gz UHKMKWFACPDIQL-CAOOACKPSA-N -1 0 280.154 4.758 40 30 CJEBRM CCC(=O)/C=C/C=C\C/C=C\CCCCCCCC(=O)[O-] ZINC000604381430 570309841 /nfs/dbraw/zinc/30/98/41/570309841.db2.gz UDNFCQRCBRMBQF-CGLYFWTESA-N -1 0 292.419 4.840 40 30 biogenic,in-vitro CJEBRM