smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N@H+](Cc1ncc(C)s1)[C@H](C)C(=O)[O-] ZINC000707900856 954977156 /nfs/dbraw/zinc/97/71/56/954977156.db2.gz HYQTWZUQOXAJAQ-MRVPVSSYSA-N 0 2 228.317 1.747 10 0 BDAELN CC[N@@H+](Cc1ncc(C)s1)[C@H](C)C(=O)[O-] ZINC000707900856 954977161 /nfs/dbraw/zinc/97/71/61/954977161.db2.gz HYQTWZUQOXAJAQ-MRVPVSSYSA-N 0 2 228.317 1.747 10 0 BDAELN Cc1[nH]c(CN(CC(=O)[O-])C(C)C)[nH+]c1C ZINC000708966079 955006013 /nfs/dbraw/zinc/00/60/13/955006013.db2.gz GOIZXDYZVBIJBH-UHFFFAOYSA-N 0 2 225.292 1.322 10 0 BDAELN C/C(=C/C(=O)[O-])C[N@@H+](C)Cc1nccs1 ZINC000388451201 972170983 /nfs/dbraw/zinc/17/09/83/972170983.db2.gz VYGNXDCKTHPVAK-YVMONPNESA-N 0 2 226.301 1.606 10 0 BDAELN C/C(=C/C(=O)[O-])C[N@H+](C)Cc1nccs1 ZINC000388451201 972170988 /nfs/dbraw/zinc/17/09/88/972170988.db2.gz VYGNXDCKTHPVAK-YVMONPNESA-N 0 2 226.301 1.606 10 0 BDAELN CC[C@@H](C(=O)[O-])[N@H+](C)Cc1snnc1C ZINC000380142253 968079983 /nfs/dbraw/zinc/07/99/83/968079983.db2.gz YUQBQUWIXMCWFW-ZETCQYMHSA-N 0 2 229.305 1.142 10 0 BDAELN CC[C@@H](C(=O)[O-])[N@@H+](C)Cc1snnc1C ZINC000380142253 968079996 /nfs/dbraw/zinc/07/99/96/968079996.db2.gz YUQBQUWIXMCWFW-ZETCQYMHSA-N 0 2 229.305 1.142 10 0 BDAELN CCCC[C@H]([NH2+]Cc1cocn1)C(=O)[O-] ZINC000397793889 973020821 /nfs/dbraw/zinc/02/08/21/973020821.db2.gz JEUJTQHDPNHULI-VIFPVBQESA-N 0 2 212.249 1.408 10 0 BDAELN Cc1ccnc(C[N@@H+](CC(=O)[O-])CC(C)C)n1 ZINC000692600224 976530636 /nfs/dbraw/zinc/53/06/36/976530636.db2.gz GPWJEHHLQRBPGG-UHFFFAOYSA-N 0 2 237.303 1.328 10 0 BDAELN Cc1ccnc(C[N@H+](CC(=O)[O-])CC(C)C)n1 ZINC000692600224 976530647 /nfs/dbraw/zinc/53/06/47/976530647.db2.gz GPWJEHHLQRBPGG-UHFFFAOYSA-N 0 2 237.303 1.328 10 0 BDAELN Cc1oc(C[NH2+]Cc2cnccn2)cc1C(=O)[O-] ZINC000698104601 976876373 /nfs/dbraw/zinc/87/63/73/976876373.db2.gz KDAALEMJCGIOCM-UHFFFAOYSA-N 0 2 247.254 1.366 10 0 BDAELN Cc1nc(N2C[C@@H]3CCC[C@]3(C(=O)[O-])C2)cc[nH+]1 ZINC000701455165 977014342 /nfs/dbraw/zinc/01/43/42/977014342.db2.gz IFLADWNVILPNOE-GWCFXTLKSA-N 0 2 247.298 1.476 10 0 BDAELN O=C([O-])c1ccc(C[NH+]2CC(C(F)F)C2)nc1 ZINC000706432136 977316847 /nfs/dbraw/zinc/31/68/47/977316847.db2.gz FGVFXDBOAVTVSN-UHFFFAOYSA-N 0 2 242.225 1.477 10 0 BDAELN C[N@H+](CC(F)(F)C(=O)[O-])CC1(C)CC1 ZINC000685956749 538903401 /nfs/dbraw/zinc/90/34/01/538903401.db2.gz IWNSNIPYGLOTTE-UHFFFAOYSA-N 0 2 207.220 1.438 10 0 BDAELN C[N@@H+](CC(F)(F)C(=O)[O-])CC1(C)CC1 ZINC000685956749 538903403 /nfs/dbraw/zinc/90/34/03/538903403.db2.gz IWNSNIPYGLOTTE-UHFFFAOYSA-N 0 2 207.220 1.438 10 0 BDAELN O=C([O-])C(F)(F)C[NH+]1C2CCC1CC2 ZINC000685957506 538905137 /nfs/dbraw/zinc/90/51/37/538905137.db2.gz ZTFAOHCYUDAMPA-UHFFFAOYSA-N 0 2 205.204 1.333 10 0 BDAELN Cc1ccc(-c2cnnc(NN)n2)cc1 ZINC000075601934 178330418 /nfs/dbraw/zinc/33/04/18/178330418.db2.gz RYEIAXXGXMSLNI-UHFFFAOYSA-N 0 2 201.233 1.133 10 0 BDAELN Cc1ccc(-c2cnnc(=NN)[nH]2)cc1 ZINC000075601934 178330419 /nfs/dbraw/zinc/33/04/19/178330419.db2.gz RYEIAXXGXMSLNI-UHFFFAOYSA-N 0 2 201.233 1.133 10 0 BDAELN C[C@@H](C1CC1)n1[nH]c2c(c1=O)CSC2 ZINC000134551706 342864387 /nfs/dbraw/zinc/86/43/87/342864387.db2.gz SMVXWKUZDJSWJG-POYBYMJQSA-N 0 2 210.302 1.346 10 0 BDAELN C[C@H](NC(=O)C(F)(F)F)c1cn[nH]c1 ZINC000229953639 342858935 /nfs/dbraw/zinc/85/89/35/342858935.db2.gz VGLWPAJNMGMDQJ-BYPYZUCNSA-N 0 2 207.155 1.149 10 0 BDAELN C[C@H](O)[C@@H]1CCCN1c1[nH+]cccc1C(=O)[O-] ZINC000409429498 343805505 /nfs/dbraw/zinc/80/55/05/343805505.db2.gz OGKSRGIDYFLJAL-WPRPVWTQSA-N 0 2 236.271 1.129 10 0 BDAELN C[N@@H+]1CCSC[C@@H]1c1ncc(C(=O)[O-])s1 ZINC000234331908 343941919 /nfs/dbraw/zinc/94/19/19/343941919.db2.gz JUSXBLYRYIUYOV-ZCFIWIBFSA-N 0 2 244.341 1.561 10 0 BDAELN C[N@H+]1CCSC[C@@H]1c1ncc(C(=O)[O-])s1 ZINC000234331908 343941920 /nfs/dbraw/zinc/94/19/20/343941920.db2.gz JUSXBLYRYIUYOV-ZCFIWIBFSA-N 0 2 244.341 1.561 10 0 BDAELN C[N@@H+]1CCSC[C@H]1c1nc(=S)o[n-]1 ZINC000234364759 343954298 /nfs/dbraw/zinc/95/42/98/343954298.db2.gz BRHNTDKFNGZDKP-YFKPBYRVSA-N 0 2 217.319 1.078 10 0 BDAELN C[N@H+]1CCSC[C@H]1c1nc(=S)o[n-]1 ZINC000234364759 343954299 /nfs/dbraw/zinc/95/42/99/343954299.db2.gz BRHNTDKFNGZDKP-YFKPBYRVSA-N 0 2 217.319 1.078 10 0 BDAELN CCOC(=O)Cc1cc(C#N)c(F)cc1O ZINC000396147537 344620869 /nfs/dbraw/zinc/62/08/69/344620869.db2.gz FNFXCRURYGLLPL-UHFFFAOYSA-N 0 2 223.203 1.509 10 0 BDAELN Cc1cc(C(O)=CC(=O)C(C)C)nn1C ZINC000300829287 537864288 /nfs/dbraw/zinc/86/42/88/537864288.db2.gz FBASQHFMEBGGPZ-UHFFFAOYSA-N 0 2 208.261 1.526 10 0 BDAELN Nc1[nH+]cc(C(=O)[O-])cc1OC(F)(F)F ZINC000238685277 345109101 /nfs/dbraw/zinc/10/91/01/345109101.db2.gz GNENCBNBDARIQT-UHFFFAOYSA-N 0 2 222.122 1.261 10 0 BDAELN CC(=O)c1[nH+]c(CC(=O)[O-])n2ccccc12 ZINC000148222832 345350276 /nfs/dbraw/zinc/35/02/76/345350276.db2.gz HRHNJOJCZQSMSW-UHFFFAOYSA-N 0 2 218.212 1.164 10 0 BDAELN Cc1cccc([C@@H]2CS[C@H](C(=O)[O-])[NH2+]2)c1 ZINC000034926036 179190514 /nfs/dbraw/zinc/19/05/14/179190514.db2.gz QIYIGPHEXARMPU-VHSXEESVSA-N 0 2 223.297 1.783 10 0 BDAELN Cc1nc2cc(C(F)(F)F)cc(O)n2n1 ZINC000725243068 537988995 /nfs/dbraw/zinc/98/89/95/537988995.db2.gz INVKINXKZZEHOK-UHFFFAOYSA-N 0 2 217.150 1.762 10 0 BDAELN Cc1ccccc1[C@H](C)N1C(=O)NC(=O)C1=O ZINC000049526705 179334143 /nfs/dbraw/zinc/33/41/43/179334143.db2.gz NJBHLUDAHDBZQK-QMMMGPOBSA-N 0 2 232.239 1.134 10 0 BDAELN O=C1NCCc2c(Cl)cc(O)c(Cl)c21 ZINC000217955642 350077983 /nfs/dbraw/zinc/07/79/83/350077983.db2.gz MIWTYLAFUURIPJ-UHFFFAOYSA-N 0 2 232.066 1.985 10 0 BDAELN CCC(=O)C1=C(O)c2ccncc2CC1 ZINC000725257495 538062597 /nfs/dbraw/zinc/06/25/97/538062597.db2.gz RLTHICUWFOKOND-SNVBAGLBSA-N 0 2 203.241 1.806 10 0 BDAELN CO[C@H](C)C(O)=C(C)C(=O)C(F)(F)F ZINC000725257317 538063637 /nfs/dbraw/zinc/06/36/37/538063637.db2.gz OAMWXOMSYDVLOL-RFZPGFLSSA-N 0 2 212.167 1.358 10 0 BDAELN CCn1c[nH+]c(C([O-])=CC(=O)C2CC2)c1 ZINC000725257294 538065692 /nfs/dbraw/zinc/06/56/92/538065692.db2.gz NTOUTUIENWHKDB-UHFFFAOYSA-N 0 2 206.245 1.455 10 0 BDAELN Cc1[nH+]cn(Cc2ccccc2)c1CC(=O)[O-] ZINC000082541988 180289887 /nfs/dbraw/zinc/28/98/87/180289887.db2.gz UAXBTAVZJWIRLV-UHFFFAOYSA-N 0 2 230.267 1.867 10 0 BDAELN Cc1nn(CCCn2cc[nH+]c2)c(C)c1C(=O)[O-] ZINC000049328585 180387970 /nfs/dbraw/zinc/38/79/70/180387970.db2.gz XEXFYCWUAXCCRL-UHFFFAOYSA-N 0 2 248.286 1.485 10 0 BDAELN O=C([O-])N1CCCC[C@H](c2c[nH+]c[nH]2)C1 ZINC000616630273 351102970 /nfs/dbraw/zinc/10/29/70/351102970.db2.gz UOGFYVRMPTYVKZ-QMMMGPOBSA-N 0 2 209.249 1.657 10 0 BDAELN O=C([O-])N1CCCC[C@H](c2c[nH]c[nH+]2)C1 ZINC000616630273 351102974 /nfs/dbraw/zinc/10/29/74/351102974.db2.gz UOGFYVRMPTYVKZ-QMMMGPOBSA-N 0 2 209.249 1.657 10 0 BDAELN Nc1[nH+]cccc1[C@@H]1CCOCCN1C(=O)[O-] ZINC000616656255 351202691 /nfs/dbraw/zinc/20/26/91/351202691.db2.gz DEPNRBFXWNHLOJ-VIFPVBQESA-N 0 2 237.259 1.105 10 0 BDAELN O=C([O-])c1cc(N2CCSCC2)cc[nH+]1 ZINC000034962237 351366675 /nfs/dbraw/zinc/36/66/75/351366675.db2.gz FUUPWJSLIUZQML-UHFFFAOYSA-N 0 2 224.285 1.333 10 0 BDAELN Cc1cc(N)[nH+]cc1-c1ccc(C(=O)[O-])o1 ZINC000034924652 351347114 /nfs/dbraw/zinc/34/71/14/351347114.db2.gz ODJYCLSJASXKMO-UHFFFAOYSA-N 0 2 218.212 1.930 10 0 BDAELN Cc1nc(N[C@H]2C[C@H]2C)c(C(=O)[O-])c[nH+]1 ZINC000300865350 363075033 /nfs/dbraw/zinc/07/50/33/363075033.db2.gz JGTWYMOEQGDPND-XRGYYRRGSA-N 0 2 207.233 1.304 10 0 BDAELN N=c1nc(-c2nscc2Br)o[nH]1 ZINC000404910624 352628313 /nfs/dbraw/zinc/62/83/13/352628313.db2.gz UKDQFODLBXDZEJ-UHFFFAOYSA-N 0 2 247.077 1.368 10 0 BDAELN Cn1cc[nH+]c1C([O-])=C1CCCCC1=O ZINC000121972937 538110166 /nfs/dbraw/zinc/11/01/66/538110166.db2.gz ZNPDADQDOCCXAF-MRVPVSSYSA-N 0 2 206.245 1.362 10 0 BDAELN Cc1cc(N(C)C2CC2)nc(C(=O)[O-])[nH+]1 ZINC000675073558 538505799 /nfs/dbraw/zinc/50/57/99/538505799.db2.gz PXIDTXWRDALTLV-UHFFFAOYSA-N 0 2 207.233 1.082 10 0 BDAELN CN(C)c1cc2c(CC(=O)[O-])c[nH]c2c[nH+]1 ZINC000675074984 538507855 /nfs/dbraw/zinc/50/78/55/538507855.db2.gz DYYCFRLVAYWWBO-UHFFFAOYSA-N 0 2 219.244 1.256 10 0 BDAELN COCC(=O)C=C(O)c1ccccc1C ZINC000132376487 538598117 /nfs/dbraw/zinc/59/81/17/538598117.db2.gz NHMMJXAWFZPSMI-UHFFFAOYSA-N 0 2 206.241 1.783 10 0 BDAELN C[C@H]1C[C@H]1C(=O)C=C(O)c1cccnc1 ZINC000321409683 538870363 /nfs/dbraw/zinc/87/03/63/538870363.db2.gz GZFVWVJHEYWENJ-WCBMZHEXSA-N 0 2 203.241 1.880 10 0 BDAELN C[C@H]1C[C@@H]1C(=O)C=C([O-])c1cn(C)c[nH+]1 ZINC000321442403 538870830 /nfs/dbraw/zinc/87/08/30/538870830.db2.gz MUJTUCHADRRECQ-YUMQZZPRSA-N 0 2 206.245 1.218 10 0 BDAELN [NH3+]CCc1ccc(O[P@@](=O)([O-])O)c(CF)c1 ZINC000584648776 358303301 /nfs/dbraw/zinc/30/33/01/358303301.db2.gz OMYSWEKJOCYYGR-UHFFFAOYSA-N 0 2 249.178 1.129 10 0 BDAELN [NH3+]CCc1ccc(O[P@](=O)([O-])O)c(CF)c1 ZINC000584648776 358303304 /nfs/dbraw/zinc/30/33/04/358303304.db2.gz OMYSWEKJOCYYGR-UHFFFAOYSA-N 0 2 249.178 1.129 10 0 BDAELN CC1=CC(=O)OC1[C@@H](O)c1ccccc1 ZINC000584636615 358321090 /nfs/dbraw/zinc/32/10/90/358321090.db2.gz QTLAJIDDCLNMDS-RYUDHWBXSA-N 0 2 204.225 1.592 10 0 BDAELN CC[N@H+]1C[C@H]([NH2+]CC2(F)CC2)[C@@H](C)C1 ZINC000308570106 491137087 /nfs/dbraw/zinc/13/70/87/491137087.db2.gz BTAWDDOGPBGJHA-UWVGGRQHSA-N 0 2 200.301 1.418 10 0 BDAELN O=C(Cc1csnn1)c1cncs1 ZINC000306542134 360412458 /nfs/dbraw/zinc/41/24/58/360412458.db2.gz YPCIGRGQAAOZLO-UHFFFAOYSA-N 0 2 211.271 1.420 10 0 BDAELN CC1(n2c[nH+]c(C(=O)[O-])c2)CCOCC1 ZINC000300739149 360423524 /nfs/dbraw/zinc/42/35/24/360423524.db2.gz MLCKWLBIMLQXOX-UHFFFAOYSA-N 0 2 210.233 1.107 10 0 BDAELN NC1=NC(=O)[C@H](Cc2c[nH]c3ccccc23)S1 ZINC000003590142 181338524 /nfs/dbraw/zinc/33/85/24/181338524.db2.gz NSVOZCAFYSKQGF-JTQLQIEISA-N 0 2 245.307 1.667 10 0 BDAELN NC1=NC(=O)C(Cc2c[nH]c3ccccc23)S1 ZINC000003590142 181338525 /nfs/dbraw/zinc/33/85/25/181338525.db2.gz NSVOZCAFYSKQGF-JTQLQIEISA-N 0 2 245.307 1.667 10 0 BDAELN Nc1nc(O)c(Cc2c[nH]c3ccccc23)s1 ZINC000003590142 181338527 /nfs/dbraw/zinc/33/85/27/181338527.db2.gz NSVOZCAFYSKQGF-JTQLQIEISA-N 0 2 245.307 1.667 10 0 BDAELN Cc1nc(-c2ccccc2)[nH]c(=O)c1F ZINC000071864220 374318375 /nfs/dbraw/zinc/31/83/75/374318375.db2.gz FHDBLYHQDHRAEU-UHFFFAOYSA-N 0 2 204.204 1.884 10 0 BDAELN [NH3+][C@@]1(C(F)(F)F)CCCC[C@H]1C(=O)[O-] ZINC000068576275 383999417 /nfs/dbraw/zinc/99/94/17/383999417.db2.gz WDCVMISKVQCODT-FSPLSTOPSA-N 0 2 211.183 1.521 10 0 BDAELN COCCc1[nH]c2cccc(C(=O)[O-])c2[nH+]1 ZINC000062137054 385160876 /nfs/dbraw/zinc/16/08/76/385160876.db2.gz JMDSJPSBWLJYSM-UHFFFAOYSA-N 0 2 220.228 1.450 10 0 BDAELN COCCc1[nH]c2c(cccc2C(=O)[O-])[nH+]1 ZINC000062137054 385160885 /nfs/dbraw/zinc/16/08/85/385160885.db2.gz JMDSJPSBWLJYSM-UHFFFAOYSA-N 0 2 220.228 1.450 10 0 BDAELN Cc1nc(=NC(C)(C)COC(C)C)s[nH]1 ZINC000396399669 386734189 /nfs/dbraw/zinc/73/41/89/386734189.db2.gz XJKBJHZVVFROAR-UHFFFAOYSA-N 0 2 229.349 1.884 10 0 BDAELN COCCCc1[nH][nH]c(=O)c1Br ZINC000575601222 387362708 /nfs/dbraw/zinc/36/27/08/387362708.db2.gz QJTQPQSTDIGHAR-UHFFFAOYSA-N 0 2 235.081 1.457 10 0 BDAELN NC(=O)c1ccc(C(F)(F)F)c(O)c1F ZINC000575704304 387400949 /nfs/dbraw/zinc/40/09/49/387400949.db2.gz OQHDNXZBFACJEU-UHFFFAOYSA-N 0 2 223.125 1.649 10 0 BDAELN Cc1nc(N2CCCC[C@H]2C(=O)[O-])c(C)c(C)[nH+]1 ZINC000045951292 132299448 /nfs/dbraw/zinc/29/94/48/132299448.db2.gz LJRRHZOQQFBRPH-NSHDSACASA-N 0 2 249.314 1.845 10 0 BDAELN C[C@@H]1COCCN1c1ccc([NH3+])cc1C(=O)[O-] ZINC000037931012 132345820 /nfs/dbraw/zinc/34/58/20/132345820.db2.gz MXVXEROFOIRKFI-MRVPVSSYSA-N 0 2 236.271 1.192 10 0 BDAELN O=c1[nH]nc(-c2ccncc2Br)o1 ZINC000307027738 397974639 /nfs/dbraw/zinc/97/46/39/397974639.db2.gz KEDPTMPEGRZXSE-UHFFFAOYSA-N 0 2 242.032 1.187 10 0 BDAELN CCOC(=O)C1=C(O)c2ccc(OC)cc2C1 ZINC000038881290 322904936 /nfs/dbraw/zinc/90/49/36/322904936.db2.gz DIDCQPMOTAZCPR-LLVKDONJSA-N 0 2 234.251 1.613 10 0 BDAELN CC(C)OCCCn1c[nH+]c(C(=O)[O-])c1 ZINC000098123959 167227748 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/nfs/dbraw/zinc/67/23/70/350672370.db2.gz JGKDZKPJRDPUDP-UHFFFAOYSA-N 0 2 206.201 1.350 10 0 BDAELN Nc1[nH+]cccc1[C@@H]1CCCCN(C(=O)[O-])C1 ZINC000616605898 350795601 /nfs/dbraw/zinc/79/56/01/350795601.db2.gz YQCNAGKHOJUOCS-SECBINFHSA-N 0 2 235.287 1.911 10 0 BDAELN NC(=O)c1c(O)cc(F)cc1Br ZINC000306695458 350847048 /nfs/dbraw/zinc/84/70/48/350847048.db2.gz WEFNYXKYDXJGFF-UHFFFAOYSA-N 0 2 234.024 1.393 10 0 BDAELN O=c1cc[nH]n1-c1ccc(Br)cn1 ZINC000159949305 351125877 /nfs/dbraw/zinc/12/58/77/351125877.db2.gz BXPOIQXNTQUKFG-UHFFFAOYSA-N 0 2 240.060 1.735 10 0 BDAELN O=C1CC=NN1c1ccc(Br)cn1 ZINC000159949305 351125880 /nfs/dbraw/zinc/12/58/80/351125880.db2.gz BXPOIQXNTQUKFG-UHFFFAOYSA-N 0 2 240.060 1.735 10 0 BDAELN CCC(=O)Nc1nccc(Cl)c1O ZINC000306150109 352984463 /nfs/dbraw/zinc/98/44/63/352984463.db2.gz ARRZNJQGXXOXEQ-UHFFFAOYSA-N 0 2 200.625 1.789 10 0 BDAELN CC(=O)Nc1coc2cc(O)ccc2c1=O ZINC000045347175 188152861 /nfs/dbraw/zinc/15/28/61/188152861.db2.gz ANFCKEKONCKXCW-UHFFFAOYSA-N 0 2 219.196 1.457 10 0 BDAELN Nc1ccc(C(=O)[O-])[nH+]c1NC1CCC1 ZINC000165928159 354259424 /nfs/dbraw/zinc/25/94/24/354259424.db2.gz SLNUEKVFCFBGRH-UHFFFAOYSA-N 0 2 207.233 1.326 10 0 BDAELN S=c1[nH]nnn1Cc1cccc(Cl)c1 ZINC000053159537 355361050 /nfs/dbraw/zinc/36/10/50/355361050.db2.gz VJNSCWZYKPSMON-UHFFFAOYSA-N 0 2 226.692 1.664 10 0 BDAELN C[NH2+]O[C@@]1(CC(=O)[O-])CCC[C@@H](C)C1 ZINC000675055813 538476385 /nfs/dbraw/zinc/47/63/85/538476385.db2.gz YXTSVXWIHCAFJK-SCZZXKLOSA-N 0 2 201.266 1.561 10 0 BDAELN C[C@@H](CO)c1[nH]c2ccc(C(=O)[O-])cc2[nH+]1 ZINC000675056479 538478336 /nfs/dbraw/zinc/47/83/36/538478336.db2.gz RHOWTDABTCKSPK-LURJTMIESA-N 0 2 220.228 1.357 10 0 BDAELN COC(=O)[C@@H](O)C(=O)c1ccc(Cl)cc1 ZINC000584629825 358298938 /nfs/dbraw/zinc/29/89/38/358298938.db2.gz CWZZTZYMFVDPLV-VIFPVBQESA-N 0 2 228.631 1.057 10 0 BDAELN CC[N@@H+]1C[C@@H](C)[C@H]([NH2+]CC2(F)CC2)C1 ZINC000308570105 491137092 /nfs/dbraw/zinc/13/70/92/491137092.db2.gz BTAWDDOGPBGJHA-NXEZZACHSA-N 0 2 200.301 1.418 10 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NUVISUMMMWVQJQ-UHFFFAOYSA-N 0 2 248.238 1.293 10 0 BDAELN Cc1cccc([C@@H](C(=O)[O-])[NH+]2CCN(C)CC2)c1 ZINC000023473160 179179138 /nfs/dbraw/zinc/17/91/38/179179138.db2.gz RLQDFUWPUBNMTD-ZDUSSCGKSA-N 0 2 248.326 1.368 10 0 BDAELN O=C([O-])c1cc(NCC2CCC2)cc[nH+]1 ZINC000037181016 348032386 /nfs/dbraw/zinc/03/23/86/348032386.db2.gz LFSIEPGDQJGIGK-UHFFFAOYSA-N 0 2 206.245 1.992 10 0 BDAELN Cc1cccn2c(CCC(=O)[O-])c[nH+]c12 ZINC000031973072 179354128 /nfs/dbraw/zinc/35/41/28/179354128.db2.gz KEGCCARFQAPQOS-UHFFFAOYSA-N 0 2 204.229 1.660 10 0 BDAELN Cc1nc([C@H](C)NCc2n[nH]c(=O)[nH]2)cs1 ZINC000336777564 180051778 /nfs/dbraw/zinc/05/17/78/180051778.db2.gz IVJIASOYHKYCIU-YFKPBYRVSA-N 0 2 239.304 1.126 10 0 BDAELN Cc1nc(NC2(C(=O)[O-])CCCC2)cc[nH+]1 ZINC000054935264 180197628 /nfs/dbraw/zinc/19/76/28/180197628.db2.gz DMDFSZDTSRHVPH-UHFFFAOYSA-N 0 2 221.260 1.594 10 0 BDAELN Cc1[nH+]cn(-c2cc(C(=O)[O-])ccn2)c1C ZINC000051926210 180285668 /nfs/dbraw/zinc/28/56/68/180285668.db2.gz 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YTVVXJYNPDTRTG-UHFFFAOYSA-N 0 2 249.245 1.990 10 0 BDAELN CC(C)(C)c1nc(=N[C@@H]2CC2(C)C)[nH]o1 ZINC000389992374 357080476 /nfs/dbraw/zinc/08/04/76/357080476.db2.gz OUWRCDKDMUMHAG-SSDOTTSWSA-N 0 2 209.293 1.999 10 0 BDAELN C[C@@H]1OCC[C@]1(C)n1c[nH+]c(C(=O)[O-])c1 ZINC000300725041 360415574 /nfs/dbraw/zinc/41/55/74/360415574.db2.gz FNJUTVSCJQMAPX-XVKPBYJWSA-N 0 2 210.233 1.105 10 0 BDAELN CC[C@@H](C)C(=O)C=C([O-])c1[nH+]ccn1C ZINC000308800596 541328464 /nfs/dbraw/zinc/32/84/64/541328464.db2.gz KNBCVPVFSVDPPZ-MRVPVSSYSA-N 0 2 208.261 1.608 10 0 BDAELN CC(C)(C)[C@H](C(F)(F)F)S(N)(=O)=O ZINC000162477366 371695389 /nfs/dbraw/zinc/69/53/89/371695389.db2.gz GFINJHDSQQFFSI-SCSAIBSYSA-N 0 2 219.228 1.252 10 0 BDAELN O=C([O-])c1ccc(-n2cc[nH+]c2)c(F)c1 ZINC000020080192 182563480 /nfs/dbraw/zinc/56/34/80/182563480.db2.gz DZRSPDSZSPNDLG-UHFFFAOYSA-N 0 2 206.176 1.710 10 0 BDAELN O=C([O-])[C@H]1CCCN(c2[nH+]cccc2O)C1 ZINC000095077966 384355646 /nfs/dbraw/zinc/35/56/46/384355646.db2.gz FUSYAMZGDIKYEF-QMMMGPOBSA-N 0 2 222.244 1.088 10 0 BDAELN COC(=O)Cc1oc2ccccc2c1O ZINC000082162606 384646347 /nfs/dbraw/zinc/64/63/47/384646347.db2.gz CTONGXLGKXOZCN-SECBINFHSA-N 0 2 206.197 1.193 10 0 BDAELN COC(=O)C1N=NN(Cc2ccc(C)cc2)C1=O ZINC000058823530 385025464 /nfs/dbraw/zinc/02/54/64/385025464.db2.gz YRVFEQIMOXDNEL-UHFFFAOYSA-N 0 2 247.254 1.127 10 0 BDAELN c1cn(CCN2CC[N@@H+]3CCCC[C@H]3C2)c[nH+]1 ZINC000245583951 387964302 /nfs/dbraw/zinc/96/43/02/387964302.db2.gz DGQCSNMIENPFME-ZDUSSCGKSA-N 0 2 234.347 1.053 10 0 BDAELN C[NH+](C)Cc1nc2c(s1)CC[C@@H]2C(=O)[O-] ZINC000131824384 388352318 /nfs/dbraw/zinc/35/23/18/388352318.db2.gz XLWQYNNXWJKQAD-LURJTMIESA-N 0 2 226.301 1.319 10 0 BDAELN C[C@@H]1CN(c2[nH+]cccc2C(=O)[O-])C[C@@H](C)O1 ZINC000019844649 132327593 /nfs/dbraw/zinc/32/75/93/132327593.db2.gz KUCDOZFHFGPKFU-RKDXNWHRSA-N 0 2 236.271 1.393 10 0 BDAELN C[C@H]1CCC[C@H]1NS(=O)(=O)CC(F)(F)F ZINC000334334852 135362460 /nfs/dbraw/zinc/36/24/60/135362460.db2.gz YTLTVIMBQKOWQT-NKWVEPMBSA-N 0 2 245.266 1.657 10 0 BDAELN C[C@H]1CC[C@](C(=O)[O-])(c2[nH+]ccn2C)C1 ZINC000307135299 397987158 /nfs/dbraw/zinc/98/71/58/397987158.db2.gz QMHAGIWLMMFPAD-GZMMTYOYSA-N 0 2 208.261 1.563 10 0 BDAELN CCOC(=O)c1c[nH]c2cc(=O)ccc-2c1O ZINC000082048930 170290018 /nfs/dbraw/zinc/29/00/18/170290018.db2.gz FLUZKLSNPUDHBL-UHFFFAOYSA-N 0 2 233.223 1.410 10 0 BDAELN CO[C@H]1C[C@H](C(=O)[O-])N(c2ccc(C)c[nH+]2)C1 ZINC000019486935 174905222 /nfs/dbraw/zinc/90/52/22/174905222.db2.gz QCMATENZUVPADC-VHSXEESVSA-N 0 2 236.271 1.068 10 0 BDAELN COc1cc2cc[nH+]c(C(=O)[O-])c2cc1OC ZINC000039270652 175027704 /nfs/dbraw/zinc/02/77/04/175027704.db2.gz YLHAAOPJVLCMHD-UHFFFAOYSA-N 0 2 233.223 1.950 10 0 BDAELN COc1ccc(F)cc1[C@H]1OC(=O)NC1=O ZINC000027878093 175134032 /nfs/dbraw/zinc/13/40/32/175134032.db2.gz PGMJXWORQWMZMQ-MRVPVSSYSA-N 0 2 225.175 1.142 10 0 BDAELN COc1ccccc1[C@@H]1CS[C@@H](C(=O)[O-])[NH2+]1 ZINC000034926002 175348649 /nfs/dbraw/zinc/34/86/49/175348649.db2.gz 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