smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc2n(n1)CCN(C(=O)c1cc(NS(C)(=O)=O)ccc1[O-])C2 ZINC000748418541 836303487 /nfs/dbraw/zinc/30/34/87/836303487.db2.gz JWBMCPABECEZDP-UHFFFAOYSA-N -1 3 351.388 0.320 20 10 FCCDHM CC[C@H](C(N)=O)N1CC2(CN(Cc3ccc(Cl)cc3[O-])C2)OCC1=O ZINC001275893193 861251695 /nfs/dbraw/zinc/25/16/95/861251695.db2.gz UCNJATOTUSBEBY-CYBMUJFWSA-N -1 3 367.833 0.723 20 10 FCCDHM O=C1COCC2(CN(Cc3cc(Cl)c([O-])cc3O)C2)N1C1COC1 ZINC001277664681 861987101 /nfs/dbraw/zinc/98/71/01/861987101.db2.gz FBHBCSXWTVAYJI-UHFFFAOYSA-N -1 3 354.790 0.563 20 10 FCCDHM COC(=O)[C@H]1C[C@H](C(=O)OC)C[NH+](Cc2ccc(C(=O)[O-])cc2[O-])C1 ZINC001231453070 857361086 /nfs/dbraw/zinc/36/10/86/857361086.db2.gz FBPHKDSABIDBDK-STQMWFEESA-N -1 3 351.355 0.875 20 10 FCCDHM CS(=O)(=O)N1C[C@H]2CCCN(Cc3ccc(C(=O)[O-])cc3O)[C@H]2C1 ZINC001231450968 857361318 /nfs/dbraw/zinc/36/13/18/857361318.db2.gz IZDINGYKFWCRQP-OCCSQVGLSA-N -1 3 354.428 0.946 20 10 FCCDHM COC(=O)[C@H]1C(=O)NCCN1Cc1cc(Br)c(OC)cc1[O-] ZINC001233141948 857378260 /nfs/dbraw/zinc/37/82/60/857378260.db2.gz MNNPRZNHUKTGQJ-GFCCVEGCSA-N -1 3 373.203 0.637 20 10 FCCDHM CC(=O)Nc1ncc(S(=O)(=O)[N-]CCc2cc(O)c(O)cc2O)s1 ZINC001260709127 858418086 /nfs/dbraw/zinc/41/80/86/858418086.db2.gz WJUFTYOYDPKPLQ-UHFFFAOYSA-N -1 3 373.412 0.739 20 10 FCCDHM CC[C@@H](C)N1C(=O)COCC12CN(C(=O)c1cc(O)c([O-])c(O)c1)C2 ZINC001271882595 860038921 /nfs/dbraw/zinc/03/89/21/860038921.db2.gz OBIVTPZYKMCGEO-SNVBAGLBSA-N -1 3 350.371 0.655 20 10 FCCDHM C[C@H]1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CC[S@]1=O ZINC001324604618 869632664 /nfs/dbraw/zinc/63/26/64/869632664.db2.gz OIIQLVZAOLOOLV-MLMJSJRWSA-N -1 3 360.457 0.747 20 10 FCCDHM O=C(C=Cc1ccc(O)c(O)c1)NCCNc1ncccc1-c1nnn[n-]1 ZINC000826401386 948222814 /nfs/dbraw/zinc/22/28/14/948222814.db2.gz XDECPWLSZDTSRB-GQCTYLIASA-N -1 3 367.369 0.914 20 10 FCCDHM O=C(C=Cc1ccc(O)c(O)c1)NCCNc1ncccc1-c1nn[n-]n1 ZINC000826401386 948222822 /nfs/dbraw/zinc/22/28/22/948222822.db2.gz XDECPWLSZDTSRB-GQCTYLIASA-N -1 3 367.369 0.914 20 10 FCCDHM CN(C)c1ccc([C@H](CNC(=O)N2CCO[C@H](C(=O)[O-])C2)N(C)C)cc1 ZINC001341328534 962127336 /nfs/dbraw/zinc/12/73/36/962127336.db2.gz NEXRPVLFSAJECC-HOTGVXAUSA-N -1 3 364.446 0.850 20 10 FCCDHM COC(=O)CN(Cc1cc(Cl)ccc1[O-])C(=O)c1ccc(=O)n(C)n1 ZINC000272232112 533498263 /nfs/dbraw/zinc/49/82/63/533498263.db2.gz MGZRBFGSTINMGR-UHFFFAOYSA-N -1 3 365.773 0.955 20 10 FCCDHM O=C(Cn1cnnn1)N[C@H]1CCCN(Cc2cc(Cl)ccc2[O-])C1 ZINC000158097173 229192694 /nfs/dbraw/zinc/19/26/94/229192694.db2.gz IMRDLIOQOUTNRB-ZDUSSCGKSA-N -1 3 350.810 0.813 20 10 FCCDHM COC[C@@H]1CN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C[C@@H](C)O1 ZINC000276119529 229474373 /nfs/dbraw/zinc/47/43/73/229474373.db2.gz YGGNCAYSTVKIHF-PWSUYJOCSA-N -1 3 358.416 0.640 20 10 FCCDHM COc1c([O-])c(CN(C)C[C@H](O)CN2CCOCC2)ccc1[N+](=O)[O-] ZINC000278279081 488864665 /nfs/dbraw/zinc/86/46/65/488864665.db2.gz SPUYOLRWRLVFIK-ZDUSSCGKSA-N -1 3 355.391 0.434 20 10 FCCDHM C[C@@H]1[C@@H](C)[S@@](=O)CCN1C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000271467301 488521746 /nfs/dbraw/zinc/52/17/46/488521746.db2.gz ZRGLHOAEWCYIIP-FQOARCPFSA-N -1 3 360.457 0.745 20 10 FCCDHM CCOCCOC1CN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C1 ZINC000272030097 488559087 /nfs/dbraw/zinc/55/90/87/488559087.db2.gz DNYAREWBHYYITQ-UHFFFAOYSA-N -1 3 358.416 0.641 20 10 FCCDHM COC(=O)CN(CCN1CCOCC1)C(=O)c1ccc(C)c(O)c1[O-] ZINC000272743163 488602255 /nfs/dbraw/zinc/60/22/55/488602255.db2.gz IQZNLGNDVCWXDO-UHFFFAOYSA-N -1 3 352.387 0.354 20 10 FCCDHM Cc1ccc(C(=O)N(CCN(C)C)[C@H]2CCS(=O)(=O)C2)c([O-])c1O ZINC000272755649 488603610 /nfs/dbraw/zinc/60/36/10/488603610.db2.gz PEBQLRGEALLQQM-LBPRGKRZSA-N -1 3 356.444 0.597 20 10 FCCDHM COC[C@H]1CN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C[C@@H](C)O1 ZINC000276119532 488782363 /nfs/dbraw/zinc/78/23/63/488782363.db2.gz YGGNCAYSTVKIHF-ZYHUDNBSSA-N -1 3 358.416 0.640 20 10 FCCDHM O=C1CNC(=O)N1CCN1C(=O)CN(Cc2cc(Cl)ccc2[O-])C1=O ZINC000278086721 488799787 /nfs/dbraw/zinc/79/97/87/488799787.db2.gz YJZKNTLETTZMDZ-UHFFFAOYSA-N -1 3 366.761 0.362 20 10 FCCDHM C[C@@H]1CN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C[C@]2(CCOC2)O1 ZINC000280576118 489018881 /nfs/dbraw/zinc/01/88/81/489018881.db2.gz PEIIHZRCSRNIQQ-BZNIZROVSA-N -1 3 370.427 0.784 20 10 FCCDHM Cn1ncc(CCCNC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])n1 ZINC000293798324 489186220 /nfs/dbraw/zinc/18/62/20/489186220.db2.gz COIZUKBUEWUODV-UHFFFAOYSA-N -1 3 353.404 0.255 20 10 FCCDHM CN1CCC[C@@H]1C(=O)N1CCN(C(=O)c2c(F)ccc(O)c2[O-])CC1 ZINC000294976631 489190368 /nfs/dbraw/zinc/19/03/68/489190368.db2.gz OHFAPWGSWSDGSH-GFCCVEGCSA-N -1 3 351.378 0.616 20 10 FCCDHM CN(C)S(=O)(=O)NCCNCc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000298059850 489284050 /nfs/dbraw/zinc/28/40/50/489284050.db2.gz JWWDBAGOCDQUOG-UHFFFAOYSA-N -1 3 352.800 0.439 20 10 FCCDHM CN1CCN(CCCNC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CC1 ZINC000299204402 489417541 /nfs/dbraw/zinc/41/75/41/489417541.db2.gz BEWRDJZNMFLXTB-UHFFFAOYSA-N -1 3 370.475 0.131 20 10 FCCDHM O=S(=O)(C1CC1)N1CCN(Cc2cc3c(cc2[O-])OC[C@@H]3O)CC1 ZINC000530103160 490888571 /nfs/dbraw/zinc/88/85/71/490888571.db2.gz UARGQASDELEJHA-HNNXBMFYSA-N -1 3 354.428 0.428 20 10 FCCDHM O=C([O-])[C@H]1CCN(CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)C1 ZINC000819151727 597531515 /nfs/dbraw/zinc/53/15/15/597531515.db2.gz RREKYBQZGAQOKT-AWEZNQCLSA-N -1 3 365.405 0.685 20 10 FCCDHM COc1cccc(CNC(=O)[C@@H](O)c2ccc(-c3nnn[n-]3)cc2)c1O ZINC000826215878 609251240 /nfs/dbraw/zinc/25/12/40/609251240.db2.gz BALIIMGPBKWDIV-HNNXBMFYSA-N -1 3 355.354 0.931 20 10 FCCDHM COc1cccc(CNC(=O)[C@@H](O)c2ccc(-c3nn[n-]n3)cc2)c1O ZINC000826215878 609251241 /nfs/dbraw/zinc/25/12/41/609251241.db2.gz BALIIMGPBKWDIV-HNNXBMFYSA-N -1 3 355.354 0.931 20 10 FCCDHM O=C(NCCc1ccc(O)c(O)c1)[C@@H](O)c1ccc(-c2nnn[n-]2)cc1 ZINC000826439537 609251840 /nfs/dbraw/zinc/25/18/40/609251840.db2.gz ZCXFYCMWXABDCO-HNNXBMFYSA-N -1 3 355.354 0.670 20 10 FCCDHM O=C(NCCc1ccc(O)c(O)c1)[C@@H](O)c1ccc(-c2nn[n-]n2)cc1 ZINC000826439537 609251842 /nfs/dbraw/zinc/25/18/42/609251842.db2.gz ZCXFYCMWXABDCO-HNNXBMFYSA-N -1 3 355.354 0.670 20 10 FCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCCNC(=O)c2ccco2)c1 ZINC000055190187 663345734 /nfs/dbraw/zinc/34/57/34/663345734.db2.gz HUHMGOZWVQBVQR-UHFFFAOYSA-N -1 3 367.383 0.517 20 10 FCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCCOC[C@@H]2CCOC2)c1 ZINC000731838141 666841299 /nfs/dbraw/zinc/84/12/99/666841299.db2.gz GSLWFZWZCFQCKF-LLVKDONJSA-N -1 3 358.416 0.547 20 10 FCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCCCOC[C@@H]2CCOC2)c1 ZINC000740928624 668008966 /nfs/dbraw/zinc/00/89/66/668008966.db2.gz PQKBGXNTECCCLP-LBPRGKRZSA-N -1 3 372.443 0.937 20 10 FCCDHM COc1c([O-])c(CN2CCC[C@H](NS(C)(=O)=O)C2)ccc1[N+](=O)[O-] ZINC000774831041 668176194 /nfs/dbraw/zinc/17/61/94/668176194.db2.gz CAQHTUKECVATPV-NSHDSACASA-N -1 3 359.404 0.823 20 10 FCCDHM COC(=O)[C@H]1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])[C@@H]1C ZINC000787517107 668800738 /nfs/dbraw/zinc/80/07/38/668800738.db2.gz SEDGNUUWCKFEDD-KOLCDFICSA-N -1 3 356.400 0.787 20 10 FCCDHM O=S(=O)(CCNCc1c([O-])ccc(Cl)c1F)N1CCOCC1 ZINC000790960008 668884637 /nfs/dbraw/zinc/88/46/37/668884637.db2.gz RNUZMEBRFHBFIR-UHFFFAOYSA-N -1 3 352.815 0.936 20 10 FCCDHM COc1ccc(CNC(=O)c2cccc(O)c2[O-])cc1S(N)(=O)=O ZINC000811543510 669758009 /nfs/dbraw/zinc/75/80/09/669758009.db2.gz YJSYQJZGKNQSEU-UHFFFAOYSA-N -1 3 352.368 0.684 20 10 FCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2C[C@@H]3CCC[C@H]3[C@H]2C(N)=O)c1 ZINC000832832171 669927884 /nfs/dbraw/zinc/92/78/84/669927884.db2.gz VDANZFXXWAGJOF-PXWWUCIGSA-N -1 3 367.427 0.490 20 10 FCCDHM Cn1ccc(NCCNC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])n1 ZINC000816630833 669967091 /nfs/dbraw/zinc/96/70/91/669967091.db2.gz SZQIJBNROUBVDE-UHFFFAOYSA-N -1 3 353.404 0.339 20 10 FCCDHM CN(C(=O)c1cc(NS(C)(=O)=O)ccc1[O-])[C@H]1CCC(=O)N(C)C1 ZINC000816739320 669976811 /nfs/dbraw/zinc/97/68/11/669976811.db2.gz BRHHDAZQUKVLDF-NSHDSACASA-N -1 3 355.416 0.457 20 10 FCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@@H]2CCN(CC(F)F)C2)c1 ZINC000841469962 670564375 /nfs/dbraw/zinc/56/43/75/670564375.db2.gz HUGFGQUGAQNIHC-SNVBAGLBSA-N -1 3 363.386 0.833 20 10 FCCDHM O=C(NCC(=O)N1CCNCC1)NCc1cc(Cl)cc(Cl)c1[O-] ZINC000841920752 670620595 /nfs/dbraw/zinc/62/05/95/670620595.db2.gz QPIAAXZUQDELLF-UHFFFAOYSA-N -1 3 361.229 0.930 20 10 FCCDHM CN(C)C(=O)O[C@H]1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C1 ZINC000857519504 671729898 /nfs/dbraw/zinc/72/98/98/671729898.db2.gz WGZPDUPHEVDOBG-NSHDSACASA-N -1 3 371.415 0.676 20 10 FCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCc3cnc(N)nc3C2)c1 ZINC000857973179 671747470 /nfs/dbraw/zinc/74/74/70/671747470.db2.gz CKQLUALDUWHBQP-UHFFFAOYSA-N -1 3 363.399 0.334 20 10 FCCDHM C[C@@H]1[C@H](NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CCS1(=O)=O ZINC000862990046 672095547 /nfs/dbraw/zinc/09/55/47/672095547.db2.gz BZVAIDIESLLDDA-LDYMZIIASA-N -1 3 362.429 0.069 20 10 FCCDHM O=C(Nc1cn[nH]c1)c1n[nH]c2c1CN(C(=O)c1cccc(O)c1[O-])C2 ZINC001271158378 1189854212 /nfs/dbraw/zinc/85/42/12/1189854212.db2.gz JWPMXGGWPQNIJH-UHFFFAOYSA-N -1 3 354.326 0.952 20 10 FCCDHM O=C(c1cnc2n1CCN(C(=O)c1cccc(O)c1[O-])C2)N1CC=CC1 ZINC001271159590 1189863666 /nfs/dbraw/zinc/86/36/66/1189863666.db2.gz YGTXNKOMWVPLQQ-UHFFFAOYSA-N -1 3 354.366 0.962 20 10 FCCDHM O=C(c1cccc(O)c1[O-])N1C[C@@H]2[C@H](C1)OCCN2CCn1ccnc1 ZINC001271242179 1190373911 /nfs/dbraw/zinc/37/39/11/1190373911.db2.gz QBGJFYZBUGUTOD-ZBFHGGJFSA-N -1 3 358.398 0.520 20 10 FCCDHM COCCCN1C[C@]2(CCN(C(=O)c3cccc(O)c3[O-])C2)OCC1=O ZINC001271433860 1190635103 /nfs/dbraw/zinc/63/51/03/1190635103.db2.gz PAZMXWBVVYMYRQ-SFHVURJKSA-N -1 3 364.398 0.578 20 10 FCCDHM COCCOCN1CC[C@@]2(CCCN2C(=O)c2cccc(O)c2[O-])C1=O ZINC001271434511 1190635545 /nfs/dbraw/zinc/63/55/45/1190635545.db2.gz VVZDOQTXCBJCBH-SFHVURJKSA-N -1 3 364.398 0.925 20 10 FCCDHM O=C(c1cccc(O)c1[O-])N1CCOC[C@]2(CC(=O)N(C3COC3)C2)C1 ZINC001271434457 1190636016 /nfs/dbraw/zinc/63/60/16/1190636016.db2.gz VDBBEYLAVBWLND-GOSISDBHSA-N -1 3 362.382 0.188 20 10 FCCDHM O=C(c1cc(O)c([O-])c(O)c1)N1CCC2(CCN(C3COC3)C2=O)CC1 ZINC001271882124 1190742302 /nfs/dbraw/zinc/74/23/02/1190742302.db2.gz HHBQXVGKBBTPDL-UHFFFAOYSA-N -1 3 362.382 0.657 20 10 FCCDHM CC(C)NC(=O)N1C[C@@H]2COC[C@H](C1)N2C(=O)c1cc(O)c([O-])c(O)c1 ZINC001272048077 1191144449 /nfs/dbraw/zinc/14/44/49/1191144449.db2.gz FSLHQBSUBIUIFH-TXEJJXNPSA-N -1 3 365.386 0.447 20 10 FCCDHM CCOC(=O)CN(Cc1ccccc1O)C(=O)c1[nH]c(=O)[n-]c(=O)c1N ZINC000819696056 1203167665 /nfs/dbraw/zinc/16/76/65/1203167665.db2.gz JXCADOBQZZAWQK-UHFFFAOYSA-N -1 3 362.342 0.381 20 10 FCCDHM COCCN1CCO[C@H]2CN(C(=O)c3cccc(O)c3[O-])CC[C@H]2C1=O ZINC001148213832 1204823228 /nfs/dbraw/zinc/82/32/28/1204823228.db2.gz KLEYYOAEZRWYBS-DOMZBBRYSA-N -1 3 364.398 0.434 20 10 FCCDHM O=C1CC[C@@H](CN2C(=O)COCC23CN(Cc2cc(F)ccc2[O-])C3)N1 ZINC001276063704 1211344129 /nfs/dbraw/zinc/34/41/29/1211344129.db2.gz JWVIFFXHAIYYDT-AWEZNQCLSA-N -1 3 363.389 0.223 20 10 FCCDHM Cn1cnnc1CN1C(=O)COCC12CN(Cc1cc(F)ccc1[O-])C2 ZINC001276064031 1211344511 /nfs/dbraw/zinc/34/45/11/1211344511.db2.gz PAERIUCAQFQUGK-UHFFFAOYSA-N -1 3 361.377 0.273 20 10 FCCDHM Cc1noc(CN2C(=O)COCC23CN(Cc2cc(F)ccc2[O-])C3)n1 ZINC001276063455 1211344874 /nfs/dbraw/zinc/34/48/74/1211344874.db2.gz GLYCMBZFFHNCLR-UHFFFAOYSA-N -1 3 362.361 0.836 20 10 FCCDHM CN(C)C(=O)CN1C(=O)C[C@H]2[C@@H]1CC[N@@H+]2Cc1ccc(C(=O)[O-])cc1[O-] ZINC001231450016 1226106532 /nfs/dbraw/zinc/10/65/32/1226106532.db2.gz ALTDXQXJOCHZPO-KBPBESRZSA-N -1 3 361.398 0.354 20 10 FCCDHM CN(C)C(=O)CN1C(=O)C[C@H]2[C@@H]1CC[N@H+]2Cc1ccc(C(=O)[O-])cc1[O-] ZINC001231450016 1226106535 /nfs/dbraw/zinc/10/65/35/1226106535.db2.gz ALTDXQXJOCHZPO-KBPBESRZSA-N -1 3 361.398 0.354 20 10 FCCDHM Cn1ccnc1NC(=O)C12CC(NC(=O)c3cc(O)c([O-])c(O)c3)(C1)C2 ZINC001271515588 1260430846 /nfs/dbraw/zinc/43/08/46/1260430846.db2.gz VCRGCDXCNMUIGK-UHFFFAOYSA-N -1 3 358.354 0.828 20 10 FCCDHM C[C@@H]([NH2+]C1CCN(S(C)(=O)=O)CC1)c1cccc(-c2nn[n-]n2)c1[O-] ZINC001589956511 1283146893 /nfs/dbraw/zinc/14/68/93/1283146893.db2.gz PQZYVOFEQGEEAP-SNVBAGLBSA-N -1 3 366.447 0.647 20 10 FCCDHM CC[C@H]([NH2+][C@H]1CCN(S(C)(=O)=O)C1)c1cccc(-c2nn[n-]n2)c1[O-] ZINC001590465079 1283552767 /nfs/dbraw/zinc/55/27/67/1283552767.db2.gz HULFVWICCSDGBN-GWCFXTLKSA-N -1 3 366.447 0.647 20 10 FCCDHM CN1C(=O)C(=CNc2cc(Cl)ccc2-c2nnn[n-]2)C(=O)N(C)C1=O ZINC001604839917 1287794039 /nfs/dbraw/zinc/79/40/39/1287794039.db2.gz SRNKIXLLNXVJOD-UHFFFAOYSA-N -1 3 361.749 0.866 20 10 FCCDHM CN1C(=O)C(=CNc2cc(Cl)ccc2-c2nn[n-]n2)C(=O)N(C)C1=O ZINC001604839917 1287794043 /nfs/dbraw/zinc/79/40/43/1287794043.db2.gz SRNKIXLLNXVJOD-UHFFFAOYSA-N -1 3 361.749 0.866 20 10 FCCDHM O=C(CNC(=O)c1ccc(-c2nnn[n-]2)cc1)NCc1cc(O)ccc1O ZINC001592871749 1285780062 /nfs/dbraw/zinc/78/00/62/1285780062.db2.gz IMWMWMXJFKNHAS-UHFFFAOYSA-N -1 3 368.353 0.324 20 10 FCCDHM O=C(CNC(=O)c1ccc(-c2nn[n-]n2)cc1)NCc1cc(O)ccc1O ZINC001592871749 1285780065 /nfs/dbraw/zinc/78/00/65/1285780065.db2.gz IMWMWMXJFKNHAS-UHFFFAOYSA-N -1 3 368.353 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SFAMLYBPGXUAOG-BMFZPTHFSA-N -1 3 364.398 0.585 20 10 FCCDHM COCCNC(=O)[C@@H]1C[C@@H]2[C@@H](CC[N@H+]2Cc2ccc(C(=O)[O-])cc2[O-])O1 ZINC001231450715 1226106967 /nfs/dbraw/zinc/10/69/67/1226106967.db2.gz SFAMLYBPGXUAOG-BMFZPTHFSA-N -1 3 364.398 0.585 20 10 FCCDHM O=C([O-])c1ccc(CN2C[C@@H]3[C@H](C2)OCCN3c2ncccn2)c(O)c1 ZINC001231451530 1226106992 /nfs/dbraw/zinc/10/69/92/1226106992.db2.gz ZUNKADSUOHMSAF-ZBFHGGJFSA-N -1 3 356.382 0.970 20 10 FCCDHM COC(=O)CNC(=O)[C@H]1CCCN1Cc1ccc([N+](=O)[O-])c(OC)c1[O-] ZINC000841892707 1222831117 /nfs/dbraw/zinc/83/11/17/1222831117.db2.gz RUNMSJVKCIVQTM-GFCCVEGCSA-N -1 3 367.358 0.563 20 10 FCCDHM Cn1ccnc1NC(=O)[C@H]1CC12CN(C(=O)c1cc(O)c([O-])c(O)c1)C2 ZINC001271515339 1260431041 /nfs/dbraw/zinc/43/10/41/1260431041.db2.gz MCMUKLPBCWKVAF-SNVBAGLBSA-N -1 3 358.354 0.638 20 10 FCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CC[C@@H](n3cncn3)C2)c1 ZINC001338392163 1267927378 /nfs/dbraw/zinc/92/73/78/1267927378.db2.gz ZBOIQFVGMGZUJC-LLVKDONJSA-N -1 3 351.388 0.442 20 10 FCCDHM C[C@H]([NH2+]CCS(=O)(=O)N1CCCC1)c1cccc(-c2nn[n-]n2)c1[O-] ZINC001603664990 1287462319 /nfs/dbraw/zinc/46/23/19/1287462319.db2.gz WJUIERRPRHEEFQ-NSHDSACASA-N -1 3 366.447 0.649 20 10 FCCDHM COc1cc(-c2nnn[n-]2)ccc1NC(=O)C(=O)NCc1ccccc1O ZINC001591489524 1284663248 /nfs/dbraw/zinc/66/32/48/1284663248.db2.gz JYXNNUCUPGPWSJ-UHFFFAOYSA-N -1 3 368.353 0.836 20 10 FCCDHM COc1cc(-c2nn[n-]n2)ccc1NC(=O)C(=O)NCc1ccccc1O ZINC001591489524 1284663256 /nfs/dbraw/zinc/66/32/56/1284663256.db2.gz JYXNNUCUPGPWSJ-UHFFFAOYSA-N -1 3 368.353 0.836 20 10 FCCDHM O=C(NCCC1=CCN(c2ccc(-c3nnn[n-]3)nn2)CC1)c1ccn[nH]1 ZINC001593061293 1285956649 /nfs/dbraw/zinc/95/66/49/1285956649.db2.gz ZJADRUUSRMRUTA-UHFFFAOYSA-N -1 3 366.389 0.336 20 10 FCCDHM COc1cccc(CNC(=O)C(=O)Nc2ccc(-c3nnn[n-]3)cn2)c1O ZINC001609361804 1289117582 /nfs/dbraw/zinc/11/75/82/1289117582.db2.gz YQNCSTXSZJSIQL-UHFFFAOYSA-N -1 3 369.341 0.231 20 10 FCCDHM COc1cccc(CNC(=O)C(=O)Nc2ccc(-c3nn[n-]n3)cn2)c1O ZINC001609361804 1289117584 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IXJNSLJRICRRGC-BLLLJJGKSA-N -1 3 356.419 0.657 20 10 FCCDHM COC[C@@H](NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])[C@H]1CCCOC1 ZINC001303725609 866458651 /nfs/dbraw/zinc/45/86/51/866458651.db2.gz PBTKUNHCKWWFCT-SMDDNHRTSA-N -1 3 372.443 0.935 20 10 FCCDHM Cn1cnnc1[C@@H]1CCCN1C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC001319731665 867987869 /nfs/dbraw/zinc/98/78/69/867987869.db2.gz YNAUIGWVJRQZMA-LBPRGKRZSA-N -1 3 365.415 0.870 20 10 FCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCO[C@@H](c3ncon3)C2)c1 ZINC001324083488 869469537 /nfs/dbraw/zinc/46/95/37/869469537.db2.gz RLLLYOGQMJAURI-GFCCVEGCSA-N -1 3 368.371 0.360 20 10 FCCDHM CO[C@@H]1COCC[C@H]1CNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC001324509803 869606464 /nfs/dbraw/zinc/60/64/64/869606464.db2.gz VDBHKTMDMIMPKJ-IINYFYTJSA-N -1 3 358.416 0.545 20 10 FCCDHM CN(C)c1ccc([C@H](CNC(=O)N[C@@]2(C(=O)[O-])CCOC2)N(C)C)cc1 ZINC000900314725 939272975 /nfs/dbraw/zinc/27/29/75/939272975.db2.gz IYPNEUSTZMAFNE-YJBOKZPZSA-N -1 3 364.446 0.898 20 10 FCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NC[C@H](O)C2CCOCC2)c1 ZINC000265566796 533421598 /nfs/dbraw/zinc/42/15/98/533421598.db2.gz VGBOMDOWFBFVNS-AWEZNQCLSA-N -1 3 358.416 0.281 20 10 FCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NC[C@@H](O)C2CCOCC2)c1 ZINC000265566797 533421672 /nfs/dbraw/zinc/42/16/72/533421672.db2.gz VGBOMDOWFBFVNS-CQSZACIVSA-N -1 3 358.416 0.281 20 10 FCCDHM O=S1(=O)CC[C@@H](N2CCN(Cc3cc4c(cc3[O-])OCO4)CC2)C1 ZINC000023266665 487633136 /nfs/dbraw/zinc/63/31/36/487633136.db2.gz AOCXYCRYKSJNKX-CYBMUJFWSA-N -1 3 354.428 0.426 20 10 FCCDHM O=S1(=O)C[C@H](NCc2cccc(Cl)c2[O-])[C@H](N2CCOCC2)C1 ZINC000271876931 488551703 /nfs/dbraw/zinc/55/17/03/488551703.db2.gz OKECFBFWHQKGAZ-UONOGXRCSA-N -1 3 360.863 0.633 20 10 FCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@H]2CCc3n[nH]cc3C2)c1 ZINC000365422047 489073993 /nfs/dbraw/zinc/07/39/93/489073993.db2.gz QOQSYABVMLOJTR-JTQLQIEISA-N -1 3 350.400 0.774 20 10 FCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCO[C@@H]([C@H]3CCCO3)C2)c1 ZINC000366010917 489134754 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FCCDHM COC(=O)[C@H]1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])[C@H]1C ZINC000787517110 668800755 /nfs/dbraw/zinc/80/07/55/668800755.db2.gz SEDGNUUWCKFEDD-ONGXEEELSA-N -1 3 356.400 0.787 20 10 FCCDHM C[C@@H](NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])[C@H](O)C(F)(F)F ZINC000819564421 669015384 /nfs/dbraw/zinc/01/53/84/669015384.db2.gz GCYBIPCIDFJQGR-LDWIPMOCSA-N -1 3 356.322 0.805 20 10 FCCDHM CC1(C)OCC(CO)(NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CO1 ZINC000834489345 669959041 /nfs/dbraw/zinc/95/90/41/669959041.db2.gz RZRNGYYSRDACTI-UHFFFAOYSA-N -1 3 374.415 0.008 20 10 FCCDHM CCCN1C[C@H](CNC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CC1=O ZINC000817621718 670020571 /nfs/dbraw/zinc/02/05/71/670020571.db2.gz CDCJQFMPSRUEFN-NSHDSACASA-N -1 3 369.443 0.752 20 10 FCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@H](CCO)C(F)(F)F)c1 ZINC000854619513 671589972 /nfs/dbraw/zinc/58/99/72/671589972.db2.gz KZUFAFQYEDOONN-SNVBAGLBSA-N -1 3 356.322 0.807 20 10 FCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CC[C@H](N3CCOC3=O)C2)c1 ZINC000855504894 671649586 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ZINC001319731664 867987808 /nfs/dbraw/zinc/98/78/08/867987808.db2.gz YNAUIGWVJRQZMA-GFCCVEGCSA-N -1 3 365.415 0.870 20 10 FCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCC3(COC(=O)N3)CC2)c1 ZINC001320076241 868077181 /nfs/dbraw/zinc/07/71/81/868077181.db2.gz DSSFMPMSDMIWKS-UHFFFAOYSA-N -1 3 369.399 0.478 20 10 FCCDHM CO[C@H]1COCC[C@H]1CNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC001324509802 869606406 /nfs/dbraw/zinc/60/64/06/869606406.db2.gz VDBHKTMDMIMPKJ-HZMBPMFUSA-N -1 3 358.416 0.545 20 10 FCCDHM COC(=O)CN(CCN1CCN(C)CC1)Cc1cc(F)cc(F)c1[O-] ZINC001332005139 873331649 /nfs/dbraw/zinc/33/16/49/873331649.db2.gz RHGGTDWIGPGLKJ-UHFFFAOYSA-N -1 3 357.401 0.893 20 10 FCCDHM COC(=O)CN(Cc1cc(Cl)ccc1[O-])C(=O)[C@@H]1CC[C@@H](C(N)=O)O1 ZINC000281254344 533497456 /nfs/dbraw/zinc/49/74/56/533497456.db2.gz QJSLHOZDCSTXAE-STQMWFEESA-N -1 3 370.789 0.580 20 10 FCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NC[C@H]2CN3CCC[C@H]3CO2)c1 ZINC000363633304 488865984 /nfs/dbraw/zinc/86/59/84/488865984.db2.gz CDWKFMGXGPEQSN-STQMWFEESA-N -1 3 369.443 0.357 20 10 FCCDHM COc1c([O-])c(CN[C@H]2CCCN(S(C)(=O)=O)C2)ccc1[N+](=O)[O-] ZINC000278912652 488904203 /nfs/dbraw/zinc/90/42/03/488904203.db2.gz STPUOGNVZMWEHO-NSHDSACASA-N -1 3 359.404 0.823 20 10 FCCDHM CC(C)NC(=O)OC1CN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C1 ZINC000288234841 488959660 /nfs/dbraw/zinc/95/96/60/488959660.db2.gz PZKACSKASHGDFD-UHFFFAOYSA-N -1 3 371.415 0.723 20 10 FCCDHM CCN1CCN(CCNC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CC1 ZINC000271256912 488519258 /nfs/dbraw/zinc/51/92/58/488519258.db2.gz KBUBVGICRSQAJU-UHFFFAOYSA-N -1 3 370.475 0.131 20 10 FCCDHM CN(C)C(=O)[C@@H]1CSCN1C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000271223419 488519263 /nfs/dbraw/zinc/51/92/63/488519263.db2.gz DEIFDYLIZXSWEG-NSHDSACASA-N -1 3 373.456 0.367 20 10 FCCDHM COCCCOCCN(C)C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000271463353 488521543 /nfs/dbraw/zinc/52/15/43/488521543.db2.gz ATSKYPZJGOKNHF-UHFFFAOYSA-N -1 3 360.432 0.889 20 10 FCCDHM COC[C@@H]1CN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C[C@H](C)O1 ZINC000276119525 488782492 /nfs/dbraw/zinc/78/24/92/488782492.db2.gz YGGNCAYSTVKIHF-JQWIXIFHSA-N -1 3 358.416 0.640 20 10 FCCDHM CNS(=O)(=O)NC1CCN(Cc2cc(F)cc(C(C)=O)c2[O-])CC1 ZINC000281147298 489056572 /nfs/dbraw/zinc/05/65/72/489056572.db2.gz ZPALTULMRLIMMX-UHFFFAOYSA-N -1 3 359.423 0.752 20 10 FCCDHM C[C@@H](O)CN1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])[C@H](C)C1 ZINC000281429807 489074591 /nfs/dbraw/zinc/07/45/91/489074591.db2.gz BRBNDQQCPZXTMV-VXGBXAGGSA-N -1 3 371.459 0.291 20 10 FCCDHM CN1CCC[C@H]1C(=O)N1CCN(C(=O)c2c(F)ccc(O)c2[O-])CC1 ZINC000294976638 489190447 /nfs/dbraw/zinc/19/04/47/489190447.db2.gz OHFAPWGSWSDGSH-LBPRGKRZSA-N -1 3 351.378 0.616 20 10 FCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCCCC(=O)NC2CC2)c1 ZINC000299108403 489406632 /nfs/dbraw/zinc/40/66/32/489406632.db2.gz WGBOPMDRGATLMU-UHFFFAOYSA-N -1 3 355.416 0.552 20 10 FCCDHM CC(C)Cn1c(N)c(C(=O)CN(C)Cc2ccccc2[O-])c(=O)n(C)c1=O ZINC000109770235 528693274 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0.960 20 10 FCCDHM Cc1cc(NC(=O)CN2CCN(C(=O)c3cccc(O)c3[O-])CC2)no1 ZINC000274870215 488739361 /nfs/dbraw/zinc/73/93/61/488739361.db2.gz DOPTZBCPAXFWTB-UHFFFAOYSA-N -1 3 360.370 0.791 20 10 FCCDHM CCN1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C(C)(C)C1=O ZINC000275248059 488776936 /nfs/dbraw/zinc/77/69/36/488776936.db2.gz MAKNGDLHVSGOPG-UHFFFAOYSA-N -1 3 369.443 0.847 20 10 FCCDHM COC(=O)CN(CCN1CCN(C)CC1)C(=O)c1ccc(C)c(O)c1[O-] ZINC000281664453 489095763 /nfs/dbraw/zinc/09/57/63/489095763.db2.gz JHWJUAGIXIUWRE-UHFFFAOYSA-N -1 3 365.430 0.269 20 10 FCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@@H]2CCC(=O)NC23CCC3)c1 ZINC000283618191 489281639 /nfs/dbraw/zinc/28/16/39/489281639.db2.gz MKSOGEWEWTVZGB-CYBMUJFWSA-N -1 3 367.427 0.695 20 10 FCCDHM CNS(=O)(=O)[C@@H]1CCCN(Cc2ccc([N+](=O)[O-])c(OC)c2[O-])C1 ZINC000373195444 489678296 /nfs/dbraw/zinc/67/82/96/489678296.db2.gz IWFVUURHFSUSLP-LLVKDONJSA-N -1 3 359.404 0.823 20 10 FCCDHM C[C@@H](CNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])CN1CCOCC1 ZINC000265791319 534033389 /nfs/dbraw/zinc/03/33/89/534033389.db2.gz LFESJGVNBLBQTM-LBPRGKRZSA-N -1 3 371.459 0.462 20 10 FCCDHM NC(=O)CN1C(=O)C(=Cc2cc(-c3nnn[n-]3)cs2)SC1=S ZINC000822868955 606337101 /nfs/dbraw/zinc/33/71/01/606337101.db2.gz KGIJKYQYIQLMFV-UQCOIBPSSA-N -1 3 352.426 0.615 20 10 FCCDHM NC(=O)CN1C(=O)C(=Cc2cc(-c3nn[n-]n3)cs2)SC1=S ZINC000822868955 606337102 /nfs/dbraw/zinc/33/71/02/606337102.db2.gz KGIJKYQYIQLMFV-UQCOIBPSSA-N -1 3 352.426 0.615 20 10 FCCDHM NC(=O)CN1C(=O)C(=Cc2ccc(-c3nnn[n-]3)s2)SC1=S ZINC000822868933 606394519 /nfs/dbraw/zinc/39/45/19/606394519.db2.gz JUKPEXKXWUZDPY-CLTKARDFSA-N -1 3 352.426 0.615 20 10 FCCDHM Cc1cc(C(=O)NOCC(N)=O)c(C)n1-c1ccc(-c2nn[n-]n2)cc1 ZINC000826260510 608280402 /nfs/dbraw/zinc/28/04/02/608280402.db2.gz RIQMLOXNUPZYGE-UHFFFAOYSA-N -1 3 355.358 0.421 20 10 FCCDHM CCn1cnnc1CCNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000735516307 667032229 /nfs/dbraw/zinc/03/22/29/667032229.db2.gz NZDHRUOPILLYMN-UHFFFAOYSA-N -1 3 353.404 0.348 20 10 FCCDHM C[C@@H](CCS(C)(=O)=O)NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000762580050 667922205 /nfs/dbraw/zinc/92/22/05/667922205.db2.gz ZBEJBLIRGOLTPC-VIFPVBQESA-N -1 3 364.445 0.317 20 10 FCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@@H]2CCCS(=O)(=O)C2)c1 ZINC000743376951 668047244 /nfs/dbraw/zinc/04/72/44/668047244.db2.gz JLAABEDWSHGMOL-SNVBAGLBSA-N -1 3 362.429 0.071 20 10 FCCDHM O=C(NCCS(=O)(=O)NCc1ccccc1)c1cccc(O)c1[O-] ZINC000776626255 668279932 /nfs/dbraw/zinc/27/99/32/668279932.db2.gz MSTANQVERFPEJO-UHFFFAOYSA-N -1 3 350.396 0.947 20 10 FCCDHM CC[C@@H]1C(=O)N(CC)CCN1C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000779344394 668417206 /nfs/dbraw/zinc/41/72/06/668417206.db2.gz VAUACPHXWSHXAO-CYBMUJFWSA-N -1 3 369.443 0.847 20 10 FCCDHM COC(=O)[C@@H]1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])[C@@H]1C ZINC000787517108 668800712 /nfs/dbraw/zinc/80/07/12/668800712.db2.gz SEDGNUUWCKFEDD-MWLCHTKSSA-N -1 3 356.400 0.787 20 10 FCCDHM CC(C)n1cc(CNC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])nn1 ZINC000816704930 669972914 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RGHFBLMYTLWIRZ-XQYJLFIXSA-N -1 3 368.336 0.790 20 10 FCCDHM COC(C)(C)CN1CC2(CN(C(=O)c3cccc(O)c3[O-])C2)OCC1=O ZINC001271434233 1190637034 /nfs/dbraw/zinc/63/70/34/1190637034.db2.gz UDWULYIERBKKHV-UHFFFAOYSA-N -1 3 364.398 0.576 20 10 FCCDHM O=C1c2ccccc2C(=O)c2c(O[C@@H]3CN4C[C@H]3NCC4)cc([O-])c(O)c21 ZINC001218109732 1224140556 /nfs/dbraw/zinc/14/05/56/1224140556.db2.gz QAALSAMVPSMRMO-IUODEOHRSA-N -1 3 366.373 0.908 20 10 FCCDHM O=C(Nc1ccnc2c(N(CCO)CCO)cnn21)c1cccc(O)c1[O-] ZINC001148212203 1204823134 /nfs/dbraw/zinc/82/31/34/1204823134.db2.gz QQPWWWKXMODNCN-UHFFFAOYSA-N -1 3 373.369 0.184 20 10 FCCDHM O=C([N-]c1nnco1)c1nnc2n1CCN(Cc1cc(O)ccc1O)C2 ZINC001280081966 1260993947 /nfs/dbraw/zinc/99/39/47/1260993947.db2.gz BDMLGXWVBOKEBG-UHFFFAOYSA-N -1 3 357.330 0.340 20 10 FCCDHM C[C@@H]([NH2+]CCS(=O)(=O)N1CCCC1)c1cccc(-c2nn[n-]n2)c1[O-] ZINC001603664988 1287461857 /nfs/dbraw/zinc/46/18/57/1287461857.db2.gz WJUIERRPRHEEFQ-LLVKDONJSA-N -1 3 366.447 0.649 20 10 FCCDHM CC[C@@H]([NH2+]CC(=O)N1CCN(C)CC1)c1cccc(-c2nn[n-]n2)c1[O-] ZINC001590462635 1283552047 /nfs/dbraw/zinc/55/20/47/1283552047.db2.gz DOJKPTVCWAZEPO-CQSZACIVSA-N -1 3 359.434 0.387 20 10 FCCDHM CC[C@@H]([NH2+][C@@H]1CCN(S(C)(=O)=O)C1)c1cccc(-c2nn[n-]n2)c1[O-] ZINC001590465082 1283552789 /nfs/dbraw/zinc/55/27/89/1283552789.db2.gz HULFVWICCSDGBN-ZWNOBZJWSA-N -1 3 366.447 0.647 20 10 FCCDHM Cc1cc(C(=O)NC(CO)CO)c(C)n1-c1ccc(-c2nn[n-]n2)cc1 ZINC001609394487 1289136171 /nfs/dbraw/zinc/13/61/71/1289136171.db2.gz ULAZATYIDPSFHC-UHFFFAOYSA-N -1 3 356.386 0.357 20 10 FCCDHM