smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1c(C)c2c(c(O)c1C/C=C(\C)C[NH2+]C[P@@](=O)([O-])O)C(=O)OC2 ZINC000040566191 205072253 /nfs/dbraw/zinc/07/22/53/205072253.db2.gz SDULPTOQJFBJCY-RUDMXATFSA-N 0 2 371.326 1.593 1 0 FDAFLN COc1c(C)c2c(c(O)c1C/C=C(\C)C[NH2+]C[P@](=O)([O-])O)C(=O)OC2 ZINC000040566191 205072258 /nfs/dbraw/zinc/07/22/58/205072258.db2.gz SDULPTOQJFBJCY-RUDMXATFSA-N 0 2 371.326 1.593 1 0 FDAFLN C[C@H]1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCNC(=O)C4)cc3n21 ZINC000027548466 132916634 /nfs/dbraw/zinc/91/66/34/132916634.db2.gz KLODSOBFASNQSI-SSDOTTSWSA-N 0 2 363.370 1.399 1 0 FDAFLN C[NH+]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3[C@@H]2C[C@@H]2F)CC1 ZINC000027089333 132916203 /nfs/dbraw/zinc/91/62/03/132916203.db2.gz ZCFKFRBZMYQAJA-WCQYABFASA-N 0 2 364.352 1.269 1 0 FDAFLN N=C1NC(=O)C(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)S1 ZINC000045245897 205119445 /nfs/dbraw/zinc/11/94/45/205119445.db2.gz RQGLIPMJSPKRRT-MRVPVSSYSA-N 0 2 352.441 1.221 1 0 FDAFLN N=C1NC(=O)[C@@H](CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)S1 ZINC000045245897 205119449 /nfs/dbraw/zinc/11/94/49/205119449.db2.gz RQGLIPMJSPKRRT-MRVPVSSYSA-N 0 2 352.441 1.221 1 0 FDAFLN C[C@H]1OCc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c32 ZINC000008672945 560210733 /nfs/dbraw/zinc/21/07/33/560210733.db2.gz VPHHLUBYHQLWKI-SNVBAGLBSA-N 0 2 361.373 1.639 1 0 in-vitro FDAFLN C[N@@H+]1C[C@H]2C[C@@H]1CN2c1nc2c(cc1F)c(=O)c(C(=O)[O-])cn2C1CC1 ZINC000027745734 204867847 /nfs/dbraw/zinc/86/78/47/204867847.db2.gz YQEYZEVHHCWMBN-GHMZBOCLSA-N 0 2 358.373 1.461 1 0 FDAFLN C[N@H+]1C[C@H]2C[C@@H]1CN2c1nc2c(cc1F)c(=O)c(C(=O)[O-])cn2C1CC1 ZINC000027745734 204867851 /nfs/dbraw/zinc/86/78/51/204867851.db2.gz YQEYZEVHHCWMBN-GHMZBOCLSA-N 0 2 358.373 1.461 1 0 FDAFLN C[C@H]1CN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)CC[C@@H]1O ZINC000100917552 132233472 /nfs/dbraw/zinc/23/34/72/132233472.db2.gz FCOWJRSGLIANNU-BTDLBPIBSA-N 0 2 357.410 1.824 1 0 FDAFLN CCCCOCCOc1ccc(Cc2c(O)[nH]c(=S)[nH]c2=O)cc1 ZINC000101282137 209223182 /nfs/dbraw/zinc/22/31/82/209223182.db2.gz NAPPFJRDHLONMQ-UHFFFAOYSA-N 0 2 350.440 1.572 1 0 FDAFLN Cc1cccc(C=c2[nH]c(=O)c(=Cc3nc[nH]c3C(C)(C)C)[nH]c2=O)c1 ZINC000102972928 209243970 /nfs/dbraw/zinc/24/39/70/209243970.db2.gz VXOHJTHRIJTRTP-VULZFCBJSA-N 0 2 350.422 1.050 1 0 FDAFLN CN(C)C(=O)C(F)(F)[C@@H](c1ccccc1)c1c(O)n(C)c(=O)n(C)c1=O ZINC000006437665 207140936 /nfs/dbraw/zinc/14/09/36/207140936.db2.gz SEFJSXGWMWKYCR-LBPRGKRZSA-N 0 2 367.352 1.160 1 0 FDAFLN CCc1nn2c(nc(C)c(NS(=O)(=O)c3ccc(F)c(C)c3)c2=O)[nH]1 ZINC000008594399 207237933 /nfs/dbraw/zinc/23/79/33/207237933.db2.gz INNQEERGRIUMDN-UHFFFAOYSA-N 0 2 365.390 1.949 1 0 FDAFLN CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3CC[C@H](O)[C@@H](CO)O3)c2o1 ZINC000095486261 291035349 /nfs/dbraw/zinc/03/53/49/291035349.db2.gz JLOCEGBYKFJTGE-VBNZEHGJSA-N 0 2 362.378 1.512 1 0 biogenic,in-vitro FDAFLN O=C(NC[C@@H]1CCCO1)c1nc2c(nnn2Cc2ccc(F)cc2)c(=O)[nH]1 ZINC000004861869 207055567 /nfs/dbraw/zinc/05/55/67/207055567.db2.gz KSLJAPWBRXIHCE-LBPRGKRZSA-N 0 2 372.360 1.023 1 0 FDAFLN CC(=O)[C@H](c1ccc(-c2ccccc2)cc1)C1(O)C(=O)NC(=O)NC1=O ZINC000095573514 209081542 /nfs/dbraw/zinc/08/15/42/209081542.db2.gz FJUYBDSGTYSLQA-OAHLLOKOSA-N 0 2 352.346 1.123 1 0 FDAFLN COc1ccc(-c2nnc(NC(=O)C[C@H]3SC(=O)NC3=O)s2)cc1 ZINC000103286764 222331286 /nfs/dbraw/zinc/33/12/86/222331286.db2.gz CMFMVGWAHWDFHW-SECBINFHSA-N 0 2 364.408 1.894 1 0 FDAFLN COc1cccc(-c2nnc(NC(=O)C[C@@H]3SC(=O)NC3=O)s2)c1 ZINC000103284983 222332286 /nfs/dbraw/zinc/33/22/86/222332286.db2.gz AJILCJHLKNHNAS-VIFPVBQESA-N 0 2 364.408 1.894 1 0 FDAFLN C[NH+]1CCN(c2c(N)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)CC1 ZINC000003789644 536417420 /nfs/dbraw/zinc/41/74/20/536417420.db2.gz PMFKJVDGMKVQDN-UHFFFAOYSA-N 0 2 360.389 1.508 1 0 FDAFLN O=C(NCc1ccccc1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl ZINC000071340278 221343393 /nfs/dbraw/zinc/34/33/93/221343393.db2.gz LYHQRJPDSINWMN-UHFFFAOYSA-N 0 2 356.769 1.504 1 0 FDAFLN Nc1cc2c(cc1N1CCN(c3cccc[nH+]3)CC1)ncc(C(=O)[O-])c2O ZINC000040957856 136120733 /nfs/dbraw/zinc/12/07/33/136120733.db2.gz QWVYHMQIWWYYLC-UHFFFAOYSA-N 0 2 365.393 1.530 1 0 FDAFLN C[C@H](c1ccccc1)S(=O)(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1 ZINC000028764143 211497067 /nfs/dbraw/zinc/49/70/67/211497067.db2.gz NPOGKNICFNMKBO-GFCCVEGCSA-N 0 2 357.391 1.456 1 0 FDAFLN O=C1C=C(O)N(CCc2ccccc2)S(=O)(=O)N1CCc1ccccc1 ZINC000001633379 210364132 /nfs/dbraw/zinc/36/41/32/210364132.db2.gz PVYWPEOGKAMSAS-UHFFFAOYSA-N 0 2 372.446 1.778 1 0 FDAFLN COC(=O)[C@@H](Cc1ccccc1)n1c(O)cc(=O)n(C2CCCC2)c1=O ZINC000101678029 222280808 /nfs/dbraw/zinc/28/08/08/222280808.db2.gz FUQYXCZINJLBFV-OAHLLOKOSA-N 0 2 358.394 1.894 1 0 FDAFLN COC(=O)[C@@H](Cc1ccccc1)n1c(=O)cc(O)n(C2CCCC2)c1=O ZINC000101678029 222280811 /nfs/dbraw/zinc/28/08/11/222280811.db2.gz FUQYXCZINJLBFV-OAHLLOKOSA-N 0 2 358.394 1.894 1 0 FDAFLN Cc1ccccc1C=c1[nH]c(=O)c(=Cc2nc[nH]c2C(C)(C)C)[nH]c1=O ZINC000102972925 222317163 /nfs/dbraw/zinc/31/71/63/222317163.db2.gz DKLCHQMEEBUUQT-VULZFCBJSA-N 0 2 350.422 1.050 1 0 FDAFLN CC1(O)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 ZINC000000010698 219304421 /nfs/dbraw/zinc/30/44/21/219304421.db2.gz JMQDTCPSWUTNDG-UHFFFAOYSA-N 0 2 350.321 1.884 1 0 FDAFLN O=C(NC[C@H]1CCCO1)c1nc2c(nnn2Cc2ccc(F)cc2)c(=O)[nH]1 ZINC000004620799 263334814 /nfs/dbraw/zinc/33/48/14/263334814.db2.gz KSLJAPWBRXIHCE-GFCCVEGCSA-N 0 2 372.360 1.023 1 0 FDAFLN CCOC(=O)c1c[nH]c(=NN2C(=O)C=C(C)C2=O)nc1-c1ccccc1 ZINC000013818141 220096625 /nfs/dbraw/zinc/09/66/25/220096625.db2.gz QWMBXGSDFOVKJU-UHFFFAOYSA-N 0 2 352.350 1.962 1 0 FDAFLN CCOC(=O)c1nnc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)s1 ZINC000066074758 221239568 /nfs/dbraw/zinc/23/95/68/221239568.db2.gz RWIHRBNGTCFILG-UHFFFAOYSA-N 0 2 370.412 1.474 1 0 FDAFLN CCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1 ZINC000000734160 219318587 /nfs/dbraw/zinc/31/85/87/219318587.db2.gz DOFSOTNUYPHRPZ-UHFFFAOYSA-N 0 2 366.399 1.643 1 0 FDAFLN C[C@@H]1OCc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c32 ZINC000008672946 560210778 /nfs/dbraw/zinc/21/07/78/560210778.db2.gz VPHHLUBYHQLWKI-JTQLQIEISA-N 0 2 361.373 1.639 1 0 in-vitro FDAFLN CC(=O)N[C@H]1CCN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)C1 ZINC000049807297 221028268 /nfs/dbraw/zinc/02/82/68/221028268.db2.gz RUMUCYZWGXFRSK-NSHDSACASA-N 0 2 370.409 1.332 1 0 FDAFLN C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2OCC42CC2)CC1 ZINC000003777981 536418085 /nfs/dbraw/zinc/41/80/85/536418085.db2.gz IZDSFCWBXIEPJR-UHFFFAOYSA-N 0 2 373.384 1.472 1 0 FDAFLN O=C(NCc1ccc(F)cc1)c1[nH]c2c3ccccc3nn2c(=O)c1O ZINC000064539932 205300551 /nfs/dbraw/zinc/30/05/51/205300551.db2.gz UYGJVGGKZNROJB-UHFFFAOYSA-N 0 2 352.325 1.951 1 0 FDAFLN C[C@@H]1CN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)CC[C@@H]1O ZINC000100917548 132233378 /nfs/dbraw/zinc/23/33/78/132233378.db2.gz FCOWJRSGLIANNU-QGHHPUGFSA-N 0 2 357.410 1.824 1 0 FDAFLN CC[NH+]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1 ZINC000032051966 132377918 /nfs/dbraw/zinc/37/79/18/132377918.db2.gz KPOBPISFAIHUAZ-UHFFFAOYSA-N 0 2 360.389 1.711 3 0 in-vitro FDAFLN Cn1cc(C(=O)[O-])c(=O)c2ccc(N3CCN(c4cccc[nH+]4)CC3)nc21 ZINC000045246074 132951378 /nfs/dbraw/zinc/95/13/78/132951378.db2.gz JVCAQOZKOBOFEB-UHFFFAOYSA-N 0 2 365.393 1.353 1 0 FDAFLN Cc1cccc(C)c1C=c1[nH]c(=O)c(=Cc2nc[nH]c2C(C)(C)C)[nH]c1=O ZINC000102973209 209244751 /nfs/dbraw/zinc/24/47/51/209244751.db2.gz IOHSHJAJHJXFJI-CQRYCMKKSA-N 0 2 364.449 1.358 1 0 FDAFLN CC(C)(C)c1[nH]cnc1C=c1[nH]c(=O)c(=Cc2cccc(Cl)c2)[nH]c1=O ZINC000034987533 208116323 /nfs/dbraw/zinc/11/63/23/208116323.db2.gz NMUUUYYPGPQLAZ-SFGFDRCGSA-N 0 2 370.840 1.395 1 0 FDAFLN COc1ccc(-c2ccc(C(=O)CC3(O)C(=O)NC(=O)NC3=O)cc2)cc1 ZINC000095572970 209080942 /nfs/dbraw/zinc/08/09/42/209080942.db2.gz AGAWLHFJRLMKEA-UHFFFAOYSA-N 0 2 368.345 1.032 1 0 FDAFLN Cc1ccc(S(=O)(=O)N2CCC(C(=O)[O-])(n3cc[nH+]c3)CC2)s1 ZINC000072410937 671393308 /nfs/dbraw/zinc/39/33/08/671393308.db2.gz AQJKJZVUUXLCGG-UHFFFAOYSA-N 0 2 355.441 1.518 1 0 FDAFLN CN(C)C(=O)C(F)(F)[C@H](c1ccccc1)c1c(O)n(C)c(=O)n(C)c1=O ZINC000001654930 206890908 /nfs/dbraw/zinc/89/09/08/206890908.db2.gz SEFJSXGWMWKYCR-GFCCVEGCSA-N 0 2 367.352 1.160 1 0 FDAFLN CC(C)(C)c1[nH]cnc1C=c1[nH]c(=O)c(=Cc2ccccc2Cl)[nH]c1=O ZINC000034987532 208116683 /nfs/dbraw/zinc/11/66/83/208116683.db2.gz ZCAIISHYJYRITH-SFGFDRCGSA-N 0 2 370.840 1.395 1 0 FDAFLN O=C([O-])c1nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4cc[nH+]c4)cc3n2n1 ZINC000013532611 581102033 /nfs/dbraw/zinc/10/20/33/581102033.db2.gz OGYXLABVZQGQHU-UHFFFAOYSA-N 0 2 364.243 1.886 1 0 FDAFLN CC(=O)[C@@H](c1ccc(-c2ccccc2)cc1)C1(O)C(=O)NC(=O)NC1=O ZINC000095573513 209081730 /nfs/dbraw/zinc/08/17/30/209081730.db2.gz FJUYBDSGTYSLQA-HNNXBMFYSA-N 0 2 352.346 1.123 1 0 FDAFLN CNC(=O)c1cc(F)ccc1CNC(=O)c1ncc2cccnc2c1O ZINC000028896318 207978092 /nfs/dbraw/zinc/97/80/92/207978092.db2.gz HSARUYWVLWVDPH-UHFFFAOYSA-N 0 2 354.341 1.764 1 0 FDAFLN Cc1c(N2CCC(O)CC2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000150562299 132252357 /nfs/dbraw/zinc/25/23/57/132252357.db2.gz OZYVILCTAJIEEN-UHFFFAOYSA-N 0 2 357.410 1.886 1 0 FDAFLN CC[C@H]1CC(=O)N([C@@H]2C[N@H+]3CCc4cc(OC)c(OC)cc4[C@@H]3C[C@@H]2[NH3+])C1 ZINC000045374833 208332495 /nfs/dbraw/zinc/33/24/95/208332495.db2.gz RRMHXFUPTNJEEM-XDKFSHSGSA-N 0 2 373.497 1.961 1 0 FDAFLN Cn1cc(C(=O)O)c(=O)c2ccc(N3CCN(c4cnccn4)CC3)cc21 ZINC000040957079 136120741 /nfs/dbraw/zinc/12/07/41/136120741.db2.gz GZOAXQJSGRGJGP-UHFFFAOYSA-N 0 2 365.393 1.353 1 0 FDAFLN O=C(O)c1cn(C2CC2)c2c(F)c(N3CCN(O)CC3)c(F)cc2c1=O ZINC000026650611 132377926 /nfs/dbraw/zinc/37/79/26/132377926.db2.gz YSTNCJZFIFXIEF-UHFFFAOYSA-N 0 2 365.336 1.824 1 0 FDAFLN O=C([O-])[C@H]1Cc2cn(c[nH+]2)C/C=C/COc2ccc(Cl)c(c2)C(=O)N1 ZINC000103260939 222328938 /nfs/dbraw/zinc/32/89/38/222328938.db2.gz XXVHVXVVXGOJQZ-BGTMTDRBSA-N 0 2 361.785 1.911 1 0 FDAFLN O=C([O-])[C@@H]1Cc2cn(c[nH+]2)C/C=C\COc2ccc(Cl)c(n2)C(=O)N1 ZINC000169313427 222559898 /nfs/dbraw/zinc/55/98/98/222559898.db2.gz CRKRBHBMNNGEOT-BIOMNHJASA-N 0 2 362.773 1.306 1 0 FDAFLN CC(C)(C)c1[nH]cnc1C=c1[nH]c(=O)c(=Cc2cc(F)ccc2F)[nH]c1=O ZINC000102973219 222316144 /nfs/dbraw/zinc/31/61/44/222316144.db2.gz YRMXYQDFDXFFPU-UOUVAZQYSA-N 0 2 372.375 1.020 1 0 FDAFLN COc1ccc(-c2nnc(NC(=O)C[C@@H]3SC(=O)NC3=O)s2)cc1 ZINC000103286765 222332176 /nfs/dbraw/zinc/33/21/76/222332176.db2.gz CMFMVGWAHWDFHW-VIFPVBQESA-N 0 2 364.408 1.894 1 0 FDAFLN O=c1[nH]nc(CN2CCN(c3nc4cc(F)ccc4n4cccc34)CC2)[nH]1 ZINC000040881367 136120581 /nfs/dbraw/zinc/12/05/81/136120581.db2.gz WPCNEALSHHOJPZ-UHFFFAOYSA-N 0 2 367.388 1.360 1 0 FDAFLN CCC[NH+]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3CC)CC1 ZINC000026829667 136153400 /nfs/dbraw/zinc/15/34/00/136153400.db2.gz KFIUIAQYOYNCIK-UHFFFAOYSA-N 0 2 362.405 1.786 1 0 FDAFLN C[NH+]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])c2n3CCS2)CC1 ZINC000026145958 132915047 /nfs/dbraw/zinc/91/50/47/132915047.db2.gz FNSHPAQYNRRQCR-UHFFFAOYSA-N 0 2 364.402 1.091 1 0 FDAFLN