smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1ccc(C)cc1 ZINC000103560604 185850347 /nfs/dbraw/zinc/85/03/47/185850347.db2.gz DSYOCXZBLVZPAS-SJHSGFPMSA-N -1 0 275.337 1.909 50 10 CDCARM CCCCCCNC=C1C(=O)[N-]C(=O)N(C(C)(C)C)C1=O ZINC000005732150 170135058 /nfs/dbraw/zinc/13/50/58/170135058.db2.gz ZODTYJRVDHUACU-ZHACJKMWSA-N -1 0 295.383 1.917 50 10 CDCARM COc1ccc(C=C2C(=O)[N-]C(=O)N(C)C2=O)c(OC)c1 ZINC000008768801 170354898 /nfs/dbraw/zinc/35/48/98/170354898.db2.gz NKLSPRRKOUDXQL-UXBLZVDNSA-N -1 0 290.275 1.636 50 10 CDCARM CC1(C)OC(=O)C(C=Nc2cccc(C(=O)[O-])c2)C(=O)O1 ZINC000100804554 281399052 /nfs/dbraw/zinc/39/90/52/281399052.db2.gz XHBNGNQWPGQHQH-UHFFFAOYSA-N -1 0 291.259 1.517 50 10 CDCARM CN(C)C(=O)c1cccc2c1N[C@H](C(=O)[O-])[C@@H]1CC=C[C@@H]21 ZINC000018194094 289033884 /nfs/dbraw/zinc/03/38/84/289033884.db2.gz JUZFWMMSQNBCGD-PXWWUCIGSA-N -1 0 286.331 1.927 50 10 CDCARM Nc1c(C(=O)[O-])ccc2c1C(=O)c1ccccc1C2=O ZINC000003873989 303491951 /nfs/dbraw/zinc/49/19/51/303491951.db2.gz MMKNBFSDCOALQO-UHFFFAOYSA-N -1 0 267.240 1.742 50 10 biogenic CDCARM Cn1cc(C=C2C(=O)[N-]C(=O)NC2=O)c2ccccc21 ZINC000002981572 279324247 /nfs/dbraw/zinc/32/42/47/279324247.db2.gz LIWOPDBINUULRR-UHFFFAOYSA-N -1 0 269.260 1.768 50 10 CDCARM O=C1[N-]C(=O)/C(=C\c2ccc(N3CCCC3)cc2)N1 ZINC000000033931 280278199 /nfs/dbraw/zinc/27/81/99/280278199.db2.gz DBBPIJZZBFBDRE-FMIVXFBMSA-N -1 0 257.293 1.467 50 10 CDCARM NC=C1C(=O)[N-]C(=O)N(c2cccc3ccccc32)C1=O ZINC000002760206 303219391 /nfs/dbraw/zinc/21/93/91/303219391.db2.gz SPDMIMIENWXSRN-DHZHZOJOSA-N -1 0 281.271 1.265 50 10 CDCARM CC1(C)S[C@H](c2ccccc2O)N[C@H]1C(=O)[O-] ZINC000003107897 355994179 /nfs/dbraw/zinc/99/41/79/355994179.db2.gz HRLVWWHWYVOSPG-VHSXEESVSA-N -1 0 253.323 1.959 50 10 CDCARM O=C1[N-]C(=O)C(=Cc2ccc(Cl)c(Cl)c2)C(=O)N1 ZINC000003157608 355995329 /nfs/dbraw/zinc/99/53/29/355995329.db2.gz QCMSLEGYKUUIKJ-UHFFFAOYSA-N -1 0 285.086 1.743 50 10 CDCARM O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)CSC1=S ZINC000004076890 304094487 /nfs/dbraw/zinc/09/44/87/304094487.db2.gz UYEXYXVZQPTYSV-SECBINFHSA-N -1 0 281.358 1.543 50 10 CDCARM Cc1cc(=O)oc2c1ccc([O-])c2C[NH2+][C@H](C)C(=O)[O-] ZINC000000289796 301068646 /nfs/dbraw/zinc/06/86/46/301068646.db2.gz PHJZJPUBGIRGCQ-MRVPVSSYSA-N -1 0 277.276 1.370 50 10 biogenic CDCARM O=C1c2ccccc2C(=O)c2c(O)c([O-])c([N+](=O)[O-])cc21 ZINC000004776068 356043448 /nfs/dbraw/zinc/04/34/48/356043448.db2.gz XZSUEVFAMOKROK-UHFFFAOYSA-N -1 0 285.211 1.781 50 10 CDCARM Cn1cccc1/C=C1\SC(=S)N(CCC(=O)[O-])C1=O ZINC000012596210 356311366 /nfs/dbraw/zinc/31/13/66/356311366.db2.gz FATMRIGJLHIIMA-CLFYSBASSA-N -1 0 296.373 1.701 50 10 CDCARM CC(C)Oc1ccccc1C=C1C(=O)[N-]C(=O)NC1=O ZINC000002842698 260010331 /nfs/dbraw/zinc/01/03/31/260010331.db2.gz SSAMPGRBROHXCB-UHFFFAOYSA-N -1 0 274.276 1.223 50 10 CDCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1ccc(O)cc1 ZINC000000436816 355911642 /nfs/dbraw/zinc/91/16/42/355911642.db2.gz JACYHASNAIMQNG-GXDHUFHOSA-N -1 0 280.283 1.854 50 10 CDCARM CCc1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1 ZINC000018105402 356467339 /nfs/dbraw/zinc/46/73/39/356467339.db2.gz KXKYOSLSOAFLSS-UHFFFAOYSA-N -1 0 275.333 1.076 50 10 CDCARM O=C1[N-]C(=O)C(=Cc2c(Cl)cccc2Cl)C(=O)N1 ZINC000003157617 296356519 /nfs/dbraw/zinc/35/65/19/296356519.db2.gz SQYOZZVSVQWNJN-UHFFFAOYSA-N -1 0 285.086 1.743 50 10 CDCARM CSCC[C@H](NC(=O)c1ccc(C)cc1)C(=O)[O-] ZINC000022154942 171362044 /nfs/dbraw/zinc/36/20/44/171362044.db2.gz ROAVZYTYQIFLQA-NSHDSACASA-N -1 0 267.350 1.931 50 10 CDCARM CN1C(=O)[N-]C(=O)/C(=C\C=C\c2ccccc2)C1=O ZINC000000481122 277016152 /nfs/dbraw/zinc/01/61/52/277016152.db2.gz KTUXDZXCUWESKB-OSODFHRSSA-N -1 0 256.261 1.334 50 10 CDCARM CC(C)(C)N1C(=O)[N-]C(=O)/C(=C\c2ccccc2)C1=O ZINC000013957109 356368056 /nfs/dbraw/zinc/36/80/56/356368056.db2.gz LHIQITPPHBZINO-PKNBQFBNSA-N -1 0 272.304 1.947 50 10 CDCARM CC(C)(C)N1C(=O)[N-]C(=O)C(=CNCc2ccco2)C1=O ZINC000101054303 374154103 /nfs/dbraw/zinc/15/41/03/374154103.db2.gz QOXAXUBECFRTIJ-NTMALXAHSA-N -1 0 291.307 1.130 50 10 CDCARM O=C1[N-]C(=O)C(=Cc2ccc3c(c2)OCO3)C(=O)N1 ZINC000009066469 260034484 /nfs/dbraw/zinc/03/44/84/260034484.db2.gz NSJGTQPGBBWIIQ-UHFFFAOYSA-N -1 0 260.205 1.005 50 10 biogenic,in-vitro CDCARM O=C([O-])CN1C(=O)/C(=C/c2cccnc2)SC1=S ZINC000006720059 170231759 /nfs/dbraw/zinc/23/17/59/170231759.db2.gz QWRNANMPPBNWBS-YWEYNIOJSA-N -1 0 280.330 1.367 50 10 CDCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1ccc([N+](=O)[O-])o1 ZINC000000446583 361984549 /nfs/dbraw/zinc/98/45/49/361984549.db2.gz ZHSZQQXSIGLRTL-DHZHZOJOSA-N -1 0 299.242 1.649 50 10 CDCARM O=C1c2ccccc2C2=N[N-]S(=O)(=O)c3cccc1c32 ZINC000005731728 285023615 /nfs/dbraw/zinc/02/36/15/285023615.db2.gz IFQGEZBDNPEOBL-UHFFFAOYSA-N -1 0 284.296 1.275 50 10 CDCARM O=C([O-])CN1C(=O)/C(=C/c2ccco2)SC1=S ZINC000000966821 169683130 /nfs/dbraw/zinc/68/31/30/169683130.db2.gz DFCZJGAFQKNSEX-DAXSKMNVSA-N -1 0 269.303 1.565 50 10 CDCARM C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccccn2)SC1=S ZINC000000978032 355925513 /nfs/dbraw/zinc/92/55/13/355925513.db2.gz LHHWSRJMFMDZEY-WRDFDADTSA-N -1 0 294.357 1.756 50 10 CDCARM CCCCNC=C1C(=O)[N-]C(=O)N(c2ccccc2)C1=O ZINC000019595396 356493330 /nfs/dbraw/zinc/49/33/30/356493330.db2.gz MTCCEJJHWGMAKN-BENRWUELSA-N -1 0 287.319 1.543 50 10 CDCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CO ZINC000100558406 358831868 /nfs/dbraw/zinc/83/18/68/358831868.db2.gz KQBQGLGALZGHCQ-YVMONPNESA-N -1 0 266.640 1.365 50 10 CDCARM O=C1[N-]C(=O)N(Cc2ccccc2)C(=O)/C1=C/c1ccco1 ZINC000000192663 284860438 /nfs/dbraw/zinc/86/04/38/284860438.db2.gz GUIWKJPLRVPTPU-UKTHLTGXSA-N -1 0 296.282 1.942 50 10 CDCARM CN1C(=O)[C@@H](N=Nc2cccc(C(=O)[O-])c2)N(C)C1=S ZINC000008417213 170335844 /nfs/dbraw/zinc/33/58/44/170335844.db2.gz PJUGQPBWDANCRJ-IIAYEXGSSA-N -1 0 292.320 1.483 50 10 CDCARM Cc1cc(=O)oc2c(C)c(O)c(CN3CCOCC3)cc12 ZINC000020646686 171269067 /nfs/dbraw/zinc/26/90/67/171269067.db2.gz DIFPGROGRYFHIN-UHFFFAOYSA-N -1 0 289.331 1.948 50 10 CDCARM CCOC(=O)c1c(N)[n-]n2c1nc(C)c(Cl)c2=O ZINC000038778518 174155546 /nfs/dbraw/zinc/15/55/46/174155546.db2.gz MMUMGHOGLKJNID-UHFFFAOYSA-N -1 0 270.676 1.156 50 10 CDCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1ccccc1O ZINC000016488413 260099257 /nfs/dbraw/zinc/09/92/57/260099257.db2.gz CAAFDHKQRXOTLT-RAXLEYEMSA-N -1 0 280.283 1.854 50 10 CDCARM O=[N+]([O-])c1cc(CN2CCOCC2)c([O-])c2ncccc12 ZINC000000103522 355887242 /nfs/dbraw/zinc/88/72/42/355887242.db2.gz JGPOSHZTEOQDBZ-UHFFFAOYSA-N -1 0 289.291 1.681 50 10 CDCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNC3CC3)C2=O)cc1C ZINC000005739985 357603338 /nfs/dbraw/zinc/60/33/38/357603338.db2.gz HAJJXPIWFWZTDX-JYRVWZFOSA-N -1 0 299.330 1.522 50 10 CDCARM C[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccncc2)SC1=S ZINC000005214214 298215836 /nfs/dbraw/zinc/21/58/36/298215836.db2.gz FVENLSZXBOTKBB-TUOMEMKJSA-N -1 0 294.357 1.756 50 10 CDCARM Cc1ccc(NC(=O)C(O)=C2SC(=S)[N-]C2=O)cc1 ZINC000100721214 358834095 /nfs/dbraw/zinc/83/40/95/358834095.db2.gz KPRGJIODSXFODZ-SECBINFHSA-N -1 0 294.357 1.019 50 10 CDCARM O=C1[N-]C(=O)C(=Cc2c(O)ccc3ccccc32)C(=O)N1 ZINC000018007938 364863605 /nfs/dbraw/zinc/86/36/05/364863605.db2.gz NEUALXKGDKXUIK-UHFFFAOYSA-N -1 0 282.255 1.295 50 10 biogenic CDCARM O=C1[N-]C(=O)C(=Cc2cccc([N+](=O)[O-])c2)C(=O)N1 ZINC000003157622 284855939 /nfs/dbraw/zinc/85/59/39/284855939.db2.gz BRGHLSCNAIQJPE-UHFFFAOYSA-N -1 0 261.193 1.185 50 10 CDCARM COc1cc([N+](=O)[O-])cc(CN2CCOCC2)c1[O-] ZINC000004986391 170049639 /nfs/dbraw/zinc/04/96/39/170049639.db2.gz VSLFARZDOBPHEZ-UHFFFAOYSA-N -1 0 268.269 1.141 50 10 CDCARM CC(=O)N1[C@H](C(=O)[O-])CS[C@H]1c1ccccc1O ZINC000004699241 278075674 /nfs/dbraw/zinc/07/56/74/278075674.db2.gz XTLWSNBJTINEQA-ONGXEEELSA-N -1 0 267.306 1.439 50 10 CDCARM O=S(=O)([O-])c1ccc(/N=N/N2CCOCC2)cc1 ZINC000001832218 376109649 /nfs/dbraw/zinc/10/96/49/376109649.db2.gz INZYIHWNIUUHEP-VAWYXSNFSA-N -1 0 271.298 1.264 50 10 CDCARM O=C1[N-]N(c2ccc(F)cc2)C(=O)/C1=C/c1ccccc1O ZINC000000368300 355906905 /nfs/dbraw/zinc/90/69/05/355906905.db2.gz PTLFPMPTGGNEIG-UKTHLTGXSA-N -1 0 298.273 1.993 50 10 CDCARM O=C([O-])CN1C(=O)/C(=C/c2ccc[nH]2)SC1=S ZINC000004942287 170043335 /nfs/dbraw/zinc/04/33/35/170043335.db2.gz HXVHHEUNMGZECH-DAXSKMNVSA-N -1 0 268.319 1.301 50 10 CDCARM COc1ccc([C@H]2N[C@@H](C(=O)[O-])C(C)(C)S2)c(O)c1 ZINC000005304290 170084670 /nfs/dbraw/zinc/08/46/70/170084670.db2.gz AVOIFVFKIMECBF-QWRGUYRKSA-N -1 0 283.349 1.968 50 10 CDCARM Cn1ccc(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)c1 ZINC000027229368 171511097 /nfs/dbraw/zinc/51/10/97/171511097.db2.gz MMEQTCQXHPLKCT-TWGQIWQCSA-N -1 0 296.373 1.701 50 10 CDCARM CC/C(C)=C1\C(=O)[N-]N(c2ccc(C(=O)OC)cc2)C1=O ZINC000000331662 355904744 /nfs/dbraw/zinc/90/47/44/355904744.db2.gz DFSLAGJYZPBBOV-FMIVXFBMSA-N -1 0 288.303 1.578 50 10 CDCARM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1CN=O ZINC000016160700 356433111 /nfs/dbraw/zinc/43/31/11/356433111.db2.gz DBQYIUIFECPCNX-POHAHGRESA-N -1 0 251.673 1.925 50 10 CDCARM Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1ccccc1O ZINC000100525353 358831897 /nfs/dbraw/zinc/83/18/97/358831897.db2.gz QZBXQRRHJUNDSU-IIAYEXGSSA-N -1 0 277.309 1.306 50 10 CDCARM O=C([O-])COc1ccc(C=C2SC(=S)NC2=O)cc1 ZINC000001581273 369620561 /nfs/dbraw/zinc/62/05/61/369620561.db2.gz GZCBPDCRKATUQO-WEVVVXLNSA-N -1 0 295.341 1.639 50 10 CDCARM O=C([O-])CN1C(=O)/C(=C\c2ccncc2)SC1=S ZINC000006062879 170173096 /nfs/dbraw/zinc/17/30/96/170173096.db2.gz RGJUEHCLCQAVGK-VMPITWQZSA-N -1 0 280.330 1.367 50 10 CDCARM CC(=O)c1ccc([O-])c(CN2CCOCC2)c1O ZINC000038313937 174139523 /nfs/dbraw/zinc/13/95/23/174139523.db2.gz DKXPQRBLGPFPOZ-UHFFFAOYSA-N -1 0 251.282 1.133 50 10 CDCARM O=C1[N-]C(=O)C(=CNc2cccc(Cl)c2)C(=O)N1 ZINC000002561876 355975421 /nfs/dbraw/zinc/97/54/21/355975421.db2.gz RQEYTJXTTBEKIE-UHFFFAOYSA-N -1 0 265.656 1.002 50 10 CDCARM CSc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1 ZINC000008739034 170353452 /nfs/dbraw/zinc/35/34/52/170353452.db2.gz VVDFOFACMUPTQO-UHFFFAOYSA-N -1 0 262.290 1.998 50 10 CDCARM CC1=C(C(=O)[O-])[C@@H](c2ccc(N(C)C)cc2)NC(=O)N1 ZINC000012416489 356299660 /nfs/dbraw/zinc/29/96/60/356299660.db2.gz LRMTVJKFKKTEFV-GFCCVEGCSA-N -1 0 275.308 1.465 50 10 CDCARM CC(=O)NC1=NC(=O)/C(=C/N2CCCCC2)S1 ZINC000030783294 356753478 /nfs/dbraw/zinc/75/34/78/356753478.db2.gz HWODASHKPGNKIO-CLFYSBASSA-N -1 0 253.327 1.079 50 10 CDCARM CCCCCCN1C(=O)[N-]C(=O)C(=CNC2CC2)C1=O ZINC000101041504 374154329 /nfs/dbraw/zinc/15/43/29/374154329.db2.gz VHUMSDUPATYNPF-PKNBQFBNSA-N -1 0 279.340 1.281 50 10 CDCARM O=C1[N-]C(=O)C(=Cc2cccc(C(F)(F)F)c2)C(=O)N1 ZINC000002949488 375378365 /nfs/dbraw/zinc/37/83/65/375378365.db2.gz NMWKASDAVXARFG-UHFFFAOYSA-N -1 0 284.193 1.455 50 10 CDCARM COc1ccc(C=C2C(=O)[N-]C(=O)NC2=S)c(OC)c1 ZINC000031942767 375855080 /nfs/dbraw/zinc/85/50/80/375855080.db2.gz BYSBWNHNUZRNDZ-UITAMQMPSA-N -1 0 292.316 1.458 50 10 CDCARM CC1=NN(c2nnn[n-]2)C(=O)C1=Cc1ccc(N(C)C)cc1 ZINC000012412735 390203047 /nfs/dbraw/zinc/20/30/47/390203047.db2.gz WKTYMGPGFMGXGG-WQLSENKSSA-N -1 0 297.322 1.072 50 10 CDCARM O=c1cc(O)n(-c2ccc(Br)cc2)[n-]1 ZINC000000039383 482459387 /nfs/dbraw/zinc/45/93/87/482459387.db2.gz PMOATPTZPPATNK-UHFFFAOYSA-N -1 0 255.071 1.217 50 10 CDCARM Cn1cccc1/C=C1\C(=O)[N-]C(=O)N(c2ccccc2)C1=O ZINC000012469987 356300984 /nfs/dbraw/zinc/30/09/84/356300984.db2.gz BQKXFSHVCPBHAY-JLHYYAGUSA-N -1 0 295.298 1.692 50 10 CDCARM CN1C(=O)[C@@H](N=Nc2cccc(C(=O)[O-])c2)N(C)C1=S ZINC000252624239 369281082 /nfs/dbraw/zinc/28/10/82/369281082.db2.gz PJUGQPBWDANCRJ-VIFPVBQESA-N -1 0 292.320 1.483 50 10 CDCARM O=C([O-])CNC1=NC(=O)C(=Cc2ccc(Cl)cc2)S1 ZINC000035569171 172265199 /nfs/dbraw/zinc/26/51/99/172265199.db2.gz MOBXLSZVTLVART-UITAMQMPSA-N -1 0 296.735 1.985 50 10 CDCARM CN(C)C(=O)c1cccc2c1N[C@H](C(=O)[O-])[C@H]1CC=C[C@@H]21 ZINC000018194092 289034118 /nfs/dbraw/zinc/03/41/18/289034118.db2.gz JUZFWMMSQNBCGD-CHIMOYNISA-N -1 0 286.331 1.927 50 10 CDCARM CCNC=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000019595423 935717054 /nfs/dbraw/zinc/71/70/54/935717054.db2.gz OWSDTQMAHBGMIP-YFHOEESVSA-N -1 0 293.710 1.416 50 10 CDCARM Cc1ccc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)o1 ZINC000001209860 355929976 /nfs/dbraw/zinc/92/99/76/355929976.db2.gz QWRGJSCNJSUZSY-XBXARRHUSA-N -1 0 283.330 1.874 50 10 CDCARM O=C([O-])[C@@H]1CCCN1C1=NC(=O)/C(=C/c2ccco2)S1 ZINC000001399506 355935260 /nfs/dbraw/zinc/93/52/60/355935260.db2.gz HAUMQCSUBABHPJ-CBFJXKFUSA-N -1 0 292.316 1.799 50 10 CDCARM O=[N+]([O-])c1ccc([O-])c(C2=C[C@](O)(C(F)(F)F)NN2)c1 ZINC000020446024 171206304 /nfs/dbraw/zinc/20/63/04/171206304.db2.gz DANMCXZURXWMHB-VIFPVBQESA-N -1 0 291.185 1.249 50 10 CDCARM Cc1ccc2[nH]c(=O)c(C=C3C(=O)[N-]C(=O)NC3=O)cc2c1 ZINC000008690010 281023383 /nfs/dbraw/zinc/02/33/83/281023383.db2.gz ILJUOPDTYBNOCY-UHFFFAOYSA-N -1 0 297.270 1.426 50 10 CDCARM O=C([O-])CN1C(=O)/C(=C\c2cccc(O)c2)SC1=S ZINC000001870827 355953761 /nfs/dbraw/zinc/95/37/61/355953761.db2.gz SMEMQHZTCUTEAK-WEVVVXLNSA-N -1 0 295.341 1.678 50 10 CDCARM O=C([O-])[C@H](c1ccccc1)N1C(=O)CSC1=S ZINC000001239120 304174121 /nfs/dbraw/zinc/17/41/21/304174121.db2.gz JTASFHVMJIUBAX-VIFPVBQESA-N -1 0 267.331 1.673 50 10 CDCARM CC(C)(C)c1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1 ZINC000003211146 277267580 /nfs/dbraw/zinc/26/75/80/277267580.db2.gz MFCJABRSZVZKPB-UHFFFAOYSA-N -1 0 272.304 1.734 50 10 CDCARM CSc1ccc(/C=C2/C(=O)[N-]C(=O)N(C)C2=O)cc1 ZINC000015722988 277531408 /nfs/dbraw/zinc/53/14/08/277531408.db2.gz WIZCRUUGHPJDMK-YFHOEESVSA-N -1 0 276.317 1.500 50 10 CDCARM C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2cccnc2)SC1=S ZINC000001188100 298215887 /nfs/dbraw/zinc/21/58/87/298215887.db2.gz KDYSKVJPLKZMGI-WVXOVRIESA-N -1 0 294.357 1.756 50 10 CDCARM Cc1cc(=O)oc2c1ccc([O-])c2C[NH2+][C@@H](C)C(=O)[O-] ZINC000002968146 301068667 /nfs/dbraw/zinc/06/86/67/301068667.db2.gz PHJZJPUBGIRGCQ-QMMMGPOBSA-N -1 0 277.276 1.370 50 10 CDCARM O=C([O-])CN1C(=O)/C(=C/c2ccccn2)SC1=S ZINC000006139852 170179371 /nfs/dbraw/zinc/17/93/71/170179371.db2.gz PXYWYJUEIRDSPY-YVMONPNESA-N -1 0 280.330 1.367 50 10 CDCARM 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ZINC000006292969 170188964 /nfs/dbraw/zinc/18/89/64/170188964.db2.gz HTPQXNBIHUKXMG-ACCUITESSA-N -1 0 270.314 1.072 50 10 CDCARM CCc1nn(C)cc1CNC(=O)c1ccc(C)c(O)c1O ZINC000097079811 357943963 /nfs/dbraw/zinc/94/39/63/357943963.db2.gz AVVOYOYJNFJSNW-UHFFFAOYSA-N -1 0 289.335 1.632 50 10 CDCARM Nc1ncc(Cl)cc1S(=O)(=O)[N-]c1ccc(O)cc1 ZINC000095464214 358922940 /nfs/dbraw/zinc/92/29/40/358922940.db2.gz DPWXHSYCTAHUGT-UHFFFAOYSA-N -1 0 299.739 1.824 50 10 CDCARM CCN1C(=O)C(=CNc2ccc(F)cc2)C(=O)NC1=S ZINC000006493573 170206592 /nfs/dbraw/zinc/20/65/92/170206592.db2.gz SMQDGVWVCUMORC-YFHOEESVSA-N -1 0 293.323 1.385 50 10 CDCARM CN(C)c1ccc([C@@H]2N[C@@H](C(=O)[O-])CS2)cc1 ZINC000000040758 289411368 /nfs/dbraw/zinc/41/13/68/289411368.db2.gz UVBBPRJLXWJSHK-GHMZBOCLSA-N -1 0 252.339 1.541 50 10 CDCARM O=C([O-])CN1C(=O)/C(=C/c2cccc(O)c2)SC1=S ZINC000001870828 355953788 /nfs/dbraw/zinc/95/37/88/355953788.db2.gz SMEMQHZTCUTEAK-UITAMQMPSA-N -1 0 295.341 1.678 50 10 CDCARM Cc1ccc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)o1 ZINC000012843326 356326965 /nfs/dbraw/zinc/32/69/65/356326965.db2.gz QWRGJSCNJSUZSY-YWEYNIOJSA-N -1 0 283.330 1.874 50 10 CDCARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nn1cnnc1 ZINC000100498067 358830796 /nfs/dbraw/zinc/83/07/96/358830796.db2.gz KYXRDQUEBUMDKU-KPKJPENVSA-N -1 0 268.280 1.128 50 10 CDCARM CCc1cccc(CC)c1NC=C1C(=O)[N-]C(=O)NC1=O ZINC000005576454 281439148 /nfs/dbraw/zinc/43/91/48/281439148.db2.gz QTXSESALANLOQL-UHFFFAOYSA-N -1 0 287.319 1.473 50 10 CDCARM COc1cccc(N=Nc2c(C)[n-]n(C(N)=S)c2=O)c1 ZINC000252460879 367468055 /nfs/dbraw/zinc/46/80/55/367468055.db2.gz IUROFTYKRUNOJP-SNVBAGLBSA-N -1 0 291.336 1.609 50 10 CDCARM Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1ccc(C)cc1 ZINC000252460352 367453834 /nfs/dbraw/zinc/45/38/34/367453834.db2.gz DSYOCXZBLVZPAS-JTQLQIEISA-N -1 0 275.337 1.909 50 10 CDCARM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1nn[nH]n1 ZINC000005417230 170096910 /nfs/dbraw/zinc/09/69/10/170096910.db2.gz SLTPSINWAKAGQF-GHXNOFRVSA-N -1 0 297.322 1.535 50 10 CDCARM O=C1[N-]C(=O)N(C2CCCCCC2)C(=O)C1=CNC1CC1 ZINC000005624769 170121426 /nfs/dbraw/zinc/12/14/26/170121426.db2.gz OIEWSLOJJXNIOG-FMIVXFBMSA-N -1 0 291.351 1.424 50 10 CDCARM CN1C(=O)[N-]C(=O)C(=Cc2nc3ccccc3[nH]2)C1=O ZINC000008973346 276879790 /nfs/dbraw/zinc/87/97/90/276879790.db2.gz ZAYRTXNZWGSVSF-SREVYHEPSA-N -1 0 270.248 1.495 50 10 CDCARM CNC(=O)c1ccc2c(c1[O-])C(=O)c1ccccc1C2=O ZINC000004573271 277260234 /nfs/dbraw/zinc/26/02/34/277260234.db2.gz XCCPRHYZABQUOA-UHFFFAOYSA-N -1 0 281.267 1.527 50 10 CDCARM C[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2cccnc2)SC1=S ZINC000005587084 356056947 /nfs/dbraw/zinc/05/69/47/356056947.db2.gz KDYSKVJPLKZMGI-JGESFRBXSA-N -1 0 294.357 1.756 50 10 CDCARM CCOC(=O)c1nc[n-]c1N=NN1C[C@@H](C)O[C@@H](C)C1 ZINC000252626726 369401432 /nfs/dbraw/zinc/40/14/32/369401432.db2.gz RENUCHRPOFBGRK-DTORHVGOSA-N -1 0 281.316 1.694 50 10 CDCARM Cc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1[N+](=O)[O-] ZINC000002898058 390196364 /nfs/dbraw/zinc/19/63/64/390196364.db2.gz BOQSEFMSDBFTRA-UHFFFAOYSA-N -1 0 275.220 1.493 50 10 CDCARM COc1ccc(Cl)cc1NC=C1C(=O)[N-]C(=O)NC1=O ZINC000009058976 170362682 /nfs/dbraw/zinc/36/26/82/170362682.db2.gz QGGZDWJQBOEFOH-UHFFFAOYSA-N -1 0 295.682 1.010 50 10 CDCARM CN1C(=O)[C@@H](N=Nc2ccccc2C(=O)[O-])N(C)C1=S ZINC000252629517 289856449 /nfs/dbraw/zinc/85/64/49/289856449.db2.gz UIBCKVKPIRZEOF-VIFPVBQESA-N -1 0 292.320 1.483 50 10 CDCARM O=C([O-])/C=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000004703823 304023686 /nfs/dbraw/zinc/02/36/86/304023686.db2.gz JPHPRPXBTGGJEW-DUXPYHPUSA-N -1 0 278.264 1.529 50 10 CDCARM C[C@@]1(S(=O)(=O)[O-])CC(=O)c2ccccc2C1=O ZINC000001999508 297926213 /nfs/dbraw/zinc/92/62/13/297926213.db2.gz WIXFIQKTHUVFDI-LLVKDONJSA-N -1 0 254.263 1.102 50 10 in-man CDCARM CCN(CC)/N=N/c1ccc(S(=O)(=O)[N-]C(C)=O)cc1 ZINC000009724483 170385129 /nfs/dbraw/zinc/38/51/29/170385129.db2.gz ILPMUSDPZKDMQP-FYWRMAATSA-N -1 0 298.368 1.852 50 10 CDCARM O=C([O-])CN1C(=O)/C(=C/c2ccccc2)SC1=S ZINC000000966835 355926059 /nfs/dbraw/zinc/92/60/59/355926059.db2.gz CMANXDDFFAZWJR-TWGQIWQCSA-N -1 0 279.342 1.972 50 10 CDCARM Cc1cc(N2CCOCC2)ccc1/C=C1/NC(=O)[N-]C1=O ZINC000000202305 355895158 /nfs/dbraw/zinc/89/51/58/355895158.db2.gz RHMIINDSKIKUDI-UKTHLTGXSA-N -1 0 287.319 1.012 50 10 CDCARM Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1ccc(O)cc1 ZINC000101478062 528145950 /nfs/dbraw/zinc/14/59/50/528145950.db2.gz UWAZOHPSNXWCDY-IIAYEXGSSA-N -1 0 277.309 1.306 50 10 CDCARM CC1(C)S[C@@H](c2ccccc2O)N[C@@H]1C(=O)[O-] ZINC000003107896 355994083 /nfs/dbraw/zinc/99/40/83/355994083.db2.gz HRLVWWHWYVOSPG-ZJUUUORDSA-N -1 0 253.323 1.959 50 10 CDCARM Cn1cc(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cn1 ZINC000009513781 170379913 /nfs/dbraw/zinc/37/99/13/170379913.db2.gz DKQLAJCRHLUTQS-YWEYNIOJSA-N -1 0 297.361 1.096 50 10 CDCARM O=C1[N-]C(=O)C(=Cc2ccc(N3CCCC3)o2)C(=O)N1 ZINC000017045848 280277249 /nfs/dbraw/zinc/27/72/49/280277249.db2.gz OSEJDTRKGKDOCO-UHFFFAOYSA-N -1 0 275.264 1.470 50 10 CDCARM CCn1cc(NCc2ccccc2O)c(C(=O)[O-])n1 ZINC000012395571 356297125 /nfs/dbraw/zinc/29/71/25/356297125.db2.gz UTRLFVJTCSCMNS-UHFFFAOYSA-N -1 0 261.281 1.919 50 10 CDCARM O=C1[N-]C(=O)C(=Cc2ccc(OC(F)F)cc2)C(=O)N1 ZINC000003170398 375574914 /nfs/dbraw/zinc/57/49/14/375574914.db2.gz UEAIWLAECYPZIV-UHFFFAOYSA-N -1 0 282.202 1.037 50 10 CDCARM CCN(CC)C(=O)CN(CC(=O)[O-])c1ccc(OC)cc1 ZINC000034926574 356823489 /nfs/dbraw/zinc/82/34/89/356823489.db2.gz HXELZJZGTHCRFH-UHFFFAOYSA-N -1 0 294.351 1.455 50 10 CDCARM O=C1[N-]C(=O)C(=Cc2ccccc2Cl)C(=O)N1 ZINC000002896001 296356536 /nfs/dbraw/zinc/35/65/36/296356536.db2.gz FMAIJMYTMYNJHJ-UHFFFAOYSA-N -1 0 250.641 1.089 50 10 CDCARM O=C1[N-]C(=O)C(=Cc2ccccc2C(F)(F)F)C(=O)N1 ZINC000003205216 296356401 /nfs/dbraw/zinc/35/64/01/296356401.db2.gz ZMWDMGULCVHKMM-UHFFFAOYSA-N -1 0 284.193 1.455 50 10 CDCARM CC(C)(C)OC(=O)N[C@H](Cc1ccc(N)cc1)C(=O)[O-] ZINC000002560672 169809202 /nfs/dbraw/zinc/80/92/02/169809202.db2.gz NDMVQEZKACRLDP-LLVKDONJSA-N -1 0 280.324 1.789 50 10 CDCARM CN1C(=O)[N-]C(=O)/C(=C\c2ccc(Cl)cc2)C1=O ZINC000000495078 277016188 /nfs/dbraw/zinc/01/61/88/277016188.db2.gz PGTMVYLOCPFYGJ-RMKNXTFCSA-N -1 0 264.668 1.432 50 10 CDCARM CN(C)c1ccc(/C=C/C=C2C(=O)[N-]C(=O)NC2=O)cc1 ZINC000000179359 538219272 /nfs/dbraw/zinc/21/92/72/538219272.db2.gz PXNIHIPOYNSNAR-ONEGZZNKSA-N -1 0 285.303 1.058 50 10 CDCARM CCCCN1C(=O)[N-]C(=O)/C(=C\c2ccc(O)cc2)C1=O ZINC000005951484 678143403 /nfs/dbraw/zinc/14/34/03/678143403.db2.gz CQECJHSNBRKZKY-FMIVXFBMSA-N -1 0 288.303 1.654 50 10 CDCARM CCNC=C1C(=O)[N-]C(=O)N(c2ccccc2C)C1=O ZINC000100369215 678917650 /nfs/dbraw/zinc/91/76/50/678917650.db2.gz BHSYNWXZLCZWFN-NTMALXAHSA-N -1 0 273.292 1.071 50 10 CDCARM CCN1C(=O)/C(=C/c2c(C(=O)[O-])cnn2C)SC1=S ZINC000585135822 342215862 /nfs/dbraw/zinc/21/58/62/342215862.db2.gz DFNKSUQGEFIWFM-YWEYNIOJSA-N -1 0 297.361 1.339 50 10 CDCARM COc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1[N+](=O)[O-] ZINC000002848910 356110730 /nfs/dbraw/zinc/11/07/30/356110730.db2.gz VQFKYYOUCJSKAA-UHFFFAOYSA-N -1 0 291.219 1.193 50 10 CDCARM O=c1[n-]n(-c2ccccc2)c(O)c1-c1ccccc1 ZINC000101122895 358840563 /nfs/dbraw/zinc/84/05/63/358840563.db2.gz ZZMSHBOVYPIYOB-CYBMUJFWSA-N -1 0 252.273 1.848 50 10 CDCARM Cc1ccc(/C=C2/C(=O)[N-]C(=O)N(C(C)(C)C)C2=O)o1 ZINC000000503832 230366438 /nfs/dbraw/zinc/36/64/38/230366438.db2.gz LHOYMJHUYFYJAJ-YFHOEESVSA-N -1 0 276.292 1.848 50 10 CDCARM O=C1[N-]C(=O)C(=Cc2cccn2-c2ccc(F)cc2)C(=O)N1 ZINC000002820746 355983717 /nfs/dbraw/zinc/98/37/17/355983717.db2.gz HTEKRVIOSBEXEF-UHFFFAOYSA-N -1 0 299.261 1.366 50 10 CDCARM COc1cccc(N=Nc2c(C)[n-]n(C(N)=S)c2=O)c1 ZINC000252460878 367468359 /nfs/dbraw/zinc/46/83/59/367468359.db2.gz IUROFTYKRUNOJP-JTQLQIEISA-N -1 0 291.336 1.609 50 10 CDCARM COCCn1c(C)cc(C=C2C(=O)[N-]C(=O)NC2=O)c1C ZINC000002313985 373754103 /nfs/dbraw/zinc/75/41/03/373754103.db2.gz ISYSFBJEAITPNB-UHFFFAOYSA-N -1 0 291.307 1.341 50 10 CDCARM C/C=C/C=C1\SC(=S)N([C@@H](C)C(=O)[O-])C1=O ZINC000004087291 277743073 /nfs/dbraw/zinc/74/30/73/277743073.db2.gz SSLWTKBYKINJSZ-RCSBHYONSA-N -1 0 257.336 1.780 50 10 CDCARM CN(C)c1nc(N)nc(-c2sc3ncccc3c2[O-])n1 ZINC000024926904 289432132 /nfs/dbraw/zinc/43/21/32/289432132.db2.gz VIBIUDRGWQGFPR-UHFFFAOYSA-N -1 0 288.336 1.502 50 10 CDCARM CC(C)Oc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1 ZINC000002968138 355988946 /nfs/dbraw/zinc/98/89/46/355988946.db2.gz NTRXJKHXURPRPY-UHFFFAOYSA-N -1 0 274.276 1.223 50 10 CDCARM CCCCN1C(=O)[N-]C(=O)/C(=C\c2cccn2C)C1=O ZINC000002279439 895449247 /nfs/dbraw/zinc/44/92/47/895449247.db2.gz ZLVPCZBJJVKNHZ-PKNBQFBNSA-N -1 0 275.308 1.287 50 10 CDCARM Cc1c(C)c(=O)oc2c1ccc([O-])c2CN1CCOCC1 ZINC000085876627 362285454 /nfs/dbraw/zinc/28/54/54/362285454.db2.gz LILOSJXGZPRZRD-UHFFFAOYSA-N -1 0 289.331 1.948 50 10 biogenic CDCARM CCOC(=O)c1c(SC)[n-]n2c1nc(C)cc2=O ZINC000062710848 357478951 /nfs/dbraw/zinc/47/89/51/357478951.db2.gz ACCCXDOTSFWULD-UHFFFAOYSA-N -1 0 267.310 1.642 50 10 CDCARM O=C([O-])COc1cccc(C=C2SC(=S)NC2=O)c1 ZINC000002121651 367427455 /nfs/dbraw/zinc/42/74/55/367427455.db2.gz MARSCECOJUOAER-WEVVVXLNSA-N -1 0 295.341 1.639 50 10 CDCARM O=C1[N-]C(=O)C(=Cc2ccc(N3CCCCC3)o2)C(=O)N1 ZINC000008769313 170355131 /nfs/dbraw/zinc/35/51/31/170355131.db2.gz SDWIJKRIJQYSEI-UHFFFAOYSA-N -1 0 289.291 1.860 50 10 CDCARM CC1(C)S[C@H](c2ccccc2O)N[C@@H]1C(=O)[O-] ZINC000003107895 278424404 /nfs/dbraw/zinc/42/44/04/278424404.db2.gz HRLVWWHWYVOSPG-NXEZZACHSA-N -1 0 253.323 1.959 50 10 CDCARM C[C@@H]1CC[C@H](C(=O)[O-])N1C(=O)Cc1ccc(N)cc1 ZINC000585091682 930920428 /nfs/dbraw/zinc/92/04/28/930920428.db2.gz NWSGLUUNBBYPEN-BXKDBHETSA-N -1 0 262.309 1.275 50 10 CDCARM Cc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccc[nH]2)C1=O ZINC000000440907 355911693 /nfs/dbraw/zinc/91/16/93/355911693.db2.gz CHOCQGLIHOQWMM-FMIVXFBMSA-N -1 0 295.298 1.990 50 10 CDCARM O=C1[N-]C(=S)N(c2ccccc2)C(=O)/C1=C\c1ccc[nH]1 ZINC000100437989 358830061 /nfs/dbraw/zinc/83/00/61/358830061.db2.gz MHQXFDJJBPXPHX-XFXZXTDPSA-N -1 0 297.339 1.846 50 10 CDCARM O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNC1CC1 ZINC000005965615 364148511 /nfs/dbraw/zinc/14/85/11/364148511.db2.gz AQSTVUAQQJLKJB-DHZHZOJOSA-N -1 0 287.344 1.070 50 10 CDCARM COc1cc(C=O)cc(CN2CCOCC2)c1[O-] ZINC000197219121 189683038 /nfs/dbraw/zinc/68/30/38/189683038.db2.gz YZIMZQYSHWEDED-UHFFFAOYSA-N -1 0 251.282 1.046 50 10 CDCARM O=C([O-])CCN1C(=O)/C(=C/c2ccco2)SC1=S ZINC000000966831 355926000 /nfs/dbraw/zinc/92/60/00/355926000.db2.gz NUHNQEYXVARRNE-VURMDHGXSA-N -1 0 283.330 1.956 50 10 CDCARM O=C([O-])CN1C(=O)C(=CNc2ccccc2)SC1=S ZINC000013124364 356338472 /nfs/dbraw/zinc/33/84/72/356338472.db2.gz DVVLESVKJXGQMK-RMKNXTFCSA-N -1 0 294.357 1.885 50 10 CDCARM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)/C1=C/c1ccc[nH]1 ZINC000100409725 356428692 /nfs/dbraw/zinc/42/86/92/356428692.db2.gz URLUVPFUFFJKTD-CSKARUKUSA-N -1 0 299.261 1.820 50 10 CDCARM COc1ccc(O)c([C@@H]2N[C@@H](C(=O)[O-])CS2)c1 ZINC000080350777 295167507 /nfs/dbraw/zinc/16/75/07/295167507.db2.gz XVSYUPSWEVHGMV-PSASIEDQSA-N -1 0 255.295 1.189 50 10 CDCARM C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2cccn2C)SC1=S ZINC000005478596 298215865 /nfs/dbraw/zinc/21/58/65/298215865.db2.gz FKAZWCQRSJHSCC-WRDFDADTSA-N -1 0 296.373 1.699 50 10 CDCARM O=C(NCc1ccn2ccnc2c1)c1cccc(O)c1O ZINC000193135116 393233086 /nfs/dbraw/zinc/23/30/86/393233086.db2.gz WVGRJJJINMQSGO-UHFFFAOYSA-N -1 0 283.287 1.676 50 10 CDCARM CN1C(=O)[N-]C(=O)/C(=C/c2ccc(Cl)cc2)C1=O ZINC000005718602 277016158 /nfs/dbraw/zinc/01/61/58/277016158.db2.gz PGTMVYLOCPFYGJ-TWGQIWQCSA-N -1 0 264.668 1.432 50 10 CDCARM Cc1cc(O)c2c(c1)C(=O)c1cc([O-])cc(O)c1C2=O ZINC000003824868 278736001 /nfs/dbraw/zinc/73/60/01/278736001.db2.gz RHMXXJGYXNZAPX-UHFFFAOYSA-N -1 0 270.240 1.887 50 10 aggregator,endogenous,investigational CDCARM CSCC[C@H](C(=O)[O-])N1C(=O)CSC1=S ZINC000001870908 355953862 /nfs/dbraw/zinc/95/38/62/355953862.db2.gz WIZXHORZEMILIG-RXMQYKEDSA-N -1 0 265.381 1.053 50 10 CDCARM CN1C(=O)[C@H](N=Nc2ccccc2C(=O)[O-])N(C)C1=S ZINC000252629516 369510845 /nfs/dbraw/zinc/51/08/45/369510845.db2.gz UIBCKVKPIRZEOF-SECBINFHSA-N -1 0 292.320 1.483 50 10 CDCARM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1nn[nH]n1 ZINC000104001828 397927735 /nfs/dbraw/zinc/92/77/35/397927735.db2.gz SLTPSINWAKAGQF-KPKJPENVSA-N -1 0 297.322 1.535 50 10 CDCARM Cc1cc(/C=C2\NC(=O)[N-]C2=O)c(C)n1-c1cccnc1 ZINC000013655975 356351342 /nfs/dbraw/zinc/35/13/42/356351342.db2.gz WTDRTWDLEWGWSV-QPEQYQDCSA-N -1 0 282.303 1.669 50 10 CDCARM O=C1[N-]C(=S)S/C1=C1/OC(=O)c2ccccc21 ZINC000001225867 284867910 /nfs/dbraw/zinc/86/79/10/284867910.db2.gz LAQOKZNZHGASRM-BQYQJAHWSA-N -1 0 263.299 1.674 50 10 CDCARM Cc1cc(=O)oc2c1ccc([O-])c2CN1CCOCC1 ZINC000019204364 360142258 /nfs/dbraw/zinc/14/22/58/360142258.db2.gz FTVHWJZIFKOGPZ-UHFFFAOYSA-N -1 0 275.304 1.639 50 10 biogenic CDCARM Cc1[nH]c2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(C)C1=O ZINC000013126383 291461395 /nfs/dbraw/zinc/46/13/95/291461395.db2.gz CFVYTJNEFPUREG-YRNVUSSQSA-N -1 0 283.287 1.568 50 10 CDCARM O=C([O-])CN1C(=O)/C(=C/c2ccncc2)SC1=S ZINC000001307193 169694846 /nfs/dbraw/zinc/69/48/46/169694846.db2.gz RGJUEHCLCQAVGK-YVMONPNESA-N -1 0 280.330 1.367 50 10 CDCARM CN(C)C(=O)c1cccc2c1N[C@H](C(=O)[O-])[C@H]1CC=C[C@H]21 ZINC000005657640 289033926 /nfs/dbraw/zinc/03/39/26/289033926.db2.gz JUZFWMMSQNBCGD-PUYPPJJSSA-N -1 0 286.331 1.927 50 10 CDCARM CN1C(=O)[C@@H](N=Nc2ccccc2C(=O)[O-])N(C)C1=S ZINC000008417203 289855793 /nfs/dbraw/zinc/85/57/93/289855793.db2.gz UIBCKVKPIRZEOF-IIAYEXGSSA-N -1 0 292.320 1.483 50 10 CDCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc[nH]1 ZINC000002274727 304656637 /nfs/dbraw/zinc/65/66/37/304656637.db2.gz JOMLKGQUNVDHQN-XYOKQWHBSA-N -1 0 299.261 1.820 50 10 CDCARM C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2cccnc2)SC1=S ZINC000001188096 355930089 /nfs/dbraw/zinc/93/00/89/355930089.db2.gz KDYSKVJPLKZMGI-VYVBZAQUSA-N -1 0 294.357 1.756 50 10 CDCARM CC[C@@H](C)NC=C1C(=O)[N-]C(=O)N(c2ccccc2)C1=O ZINC000019595391 356493247 /nfs/dbraw/zinc/49/32/47/356493247.db2.gz VCFMGYIKKXRIGQ-WJEYQPDNSA-N -1 0 287.319 1.541 50 10 CDCARM CC(C)(C)c1ccc(N=Nc2c(N)[nH][n-]c2=O)cc1 ZINC000100371976 358828324 /nfs/dbraw/zinc/82/83/24/358828324.db2.gz YKCVXXQDNHBTKZ-ZAUPALIDSA-N -1 0 259.313 1.838 50 10 CDCARM O=C([O-])c1cccc(C=C2SC(=S)NC2=O)c1 ZINC000002989203 304255355 /nfs/dbraw/zinc/25/53/55/304255355.db2.gz VIHXLEUMFMCVJP-VMPITWQZSA-N -1 0 265.315 1.874 50 10 CDCARM C[C@H](C(=O)[O-])N1C(=O)/C(=C\c2cccn2C)SC1=S ZINC000027229461 298215824 /nfs/dbraw/zinc/21/58/24/298215824.db2.gz FKAZWCQRSJHSCC-TUOMEMKJSA-N -1 0 296.373 1.699 50 10 CDCARM COc1ccccc1C(=O)NN1C(=O)CSC1=S ZINC000001232287 355931289 /nfs/dbraw/zinc/93/12/89/355931289.db2.gz NJDFDGWZZJTFKT-UHFFFAOYSA-N -1 0 282.346 1.200 50 10 CDCARM CC1(C)S[C@@H](c2ccccc2O)N[C@H]1C(=O)[O-] ZINC000002549814 355974504 /nfs/dbraw/zinc/97/45/04/355974504.db2.gz HRLVWWHWYVOSPG-UWVGGRQHSA-N -1 0 253.323 1.959 50 10 CDCARM Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1ccc(C)cc1 ZINC000252460353 367454008 /nfs/dbraw/zinc/45/40/08/367454008.db2.gz DSYOCXZBLVZPAS-SNVBAGLBSA-N -1 0 275.337 1.909 50 10 CDCARM O=C([O-])c1ccc2c(c1O)C(=O)c1ccccc1C2=O ZINC000004023780 304253882 /nfs/dbraw/zinc/25/38/82/304253882.db2.gz KUNHZSKWJIXMCA-UHFFFAOYSA-N -1 0 268.224 1.866 50 10 biogenic CDCARM COc1ccc([C@@H]2N[C@@H](C(=O)[O-])C(C)(C)S2)c(O)c1 ZINC000002571200 355976267 /nfs/dbraw/zinc/97/62/67/355976267.db2.gz AVOIFVFKIMECBF-WDEREUQCSA-N -1 0 283.349 1.968 50 10 CDCARM COc1ccc2ccccc2c1C=C1C(=O)[N-]C(=O)NC1=O ZINC000003183199 355996199 /nfs/dbraw/zinc/99/61/99/355996199.db2.gz SMTGKSBFEMGMQA-UHFFFAOYSA-N -1 0 296.282 1.598 50 10 CDCARM CCN1C(=O)/C(=C\c2c(C(=O)[O-])cnn2C)SC1=S ZINC000606445301 360774949 /nfs/dbraw/zinc/77/49/49/360774949.db2.gz DFNKSUQGEFIWFM-XBXARRHUSA-N -1 0 297.361 1.339 50 10 CDCARM COc1ccc(O)c([C@@H]2N[C@H](C(=O)[O-])CS2)c1 ZINC000013726629 295167166 /nfs/dbraw/zinc/16/71/66/295167166.db2.gz XVSYUPSWEVHGMV-WCBMZHEXSA-N -1 0 255.295 1.189 50 10 CDCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc[nH]3)C2=O)cc1 ZINC000000210238 359313367 /nfs/dbraw/zinc/31/33/67/359313367.db2.gz BIPQUPFCQZMATF-UKTHLTGXSA-N -1 0 295.298 1.990 50 10 CDCARM C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccccn2)SC1=S ZINC000000978030 355925724 /nfs/dbraw/zinc/92/57/24/355925724.db2.gz LHHWSRJMFMDZEY-AXDULGOBSA-N -1 0 294.357 1.756 50 10 CDCARM Cc1ccc(C)n1-c1ccc(C(=O)NCC(=O)[O-])cc1 ZINC000003327260 355999761 /nfs/dbraw/zinc/99/97/61/355999761.db2.gz RZJNLLRJLBSDKO-UHFFFAOYSA-N -1 0 272.304 1.909 50 10 CDCARM O=C([O-])c1ccccc1N1C(=O)CSC1=S ZINC000024539581 304269673 /nfs/dbraw/zinc/26/96/73/304269673.db2.gz NBVMWNAEOIYUBF-UHFFFAOYSA-N -1 0 253.304 1.750 50 10 CDCARM CCOC(=O)c1nc[n-]c1N=NN1C[C@@H](C)O[C@H](C)C1 ZINC000004115057 391330469 /nfs/dbraw/zinc/33/04/69/391330469.db2.gz RENUCHRPOFBGRK-AXEULIRQSA-N -1 0 281.316 1.694 50 10 CDCARM CN1C(=O)[N-]C(=O)/C(=C\c2cccc3ccccc23)C1=O ZINC000000446740 277016310 /nfs/dbraw/zinc/01/63/10/277016310.db2.gz QMLNSSHZZBVCCX-UKTHLTGXSA-N -1 0 280.283 1.931 50 10 CDCARM C[C@H](C(=O)[O-])N1C(=O)/C(=C\c2cccnc2)SC1=S ZINC000005587156 298215688 /nfs/dbraw/zinc/21/56/88/298215688.db2.gz KDYSKVJPLKZMGI-AJQDLKILSA-N -1 0 294.357 1.756 50 10 CDCARM Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1ccc(O)cc1 ZINC000101478058 528145493 /nfs/dbraw/zinc/14/54/93/528145493.db2.gz UWAZOHPSNXWCDY-MAEIDHKBSA-N -1 0 277.309 1.306 50 10 CDCARM O=C1[N-]C(=O)C(=CNc2ccc(Cl)cc2)C(=O)N1 ZINC000002565474 355975351 /nfs/dbraw/zinc/97/53/51/355975351.db2.gz NURKKPFKYKLXAH-UHFFFAOYSA-N -1 0 265.656 1.002 50 10 CDCARM O=C(c1ccc(O)c(O)c1)c1c([O-])cc(O)cc1O ZINC000003983883 356013738 /nfs/dbraw/zinc/01/37/38/356013738.db2.gz XNWPXDGRBWJIES-UHFFFAOYSA-N -1 0 262.217 1.446 50 10 endogenous,in-man CDCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1ccc(O)cc1O ZINC000016667602 356444228 /nfs/dbraw/zinc/44/42/28/356444228.db2.gz GTJHGVHCUABGAA-JYRVWZFOSA-N -1 0 296.282 1.559 50 10 CDCARM O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000022213409 171374295 /nfs/dbraw/zinc/37/42/95/171374295.db2.gz MVTWFXVAKOPKBF-HZSPNIEDSA-N -1 0 299.326 1.634 50 10 CDCARM CC[C@H](C)NC=C1C(=O)[N-]C(=O)N(c2ccccc2)C1=O ZINC000019595392 356493588 /nfs/dbraw/zinc/49/35/88/356493588.db2.gz VCFMGYIKKXRIGQ-JMZICWNOSA-N -1 0 287.319 1.541 50 10 CDCARM O=C([O-])CNc1cccc2c1C(=O)c1ccccc1C2=O ZINC000005224793 304069701 /nfs/dbraw/zinc/06/97/01/304069701.db2.gz FTMWNTIBKLUMMX-UHFFFAOYSA-N -1 0 281.267 1.959 50 10 CDCARM C[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2cccn2C)SC1=S ZINC000006763220 170241822 /nfs/dbraw/zinc/24/18/22/170241822.db2.gz FKAZWCQRSJHSCC-QCCBYXMRSA-N -1 0 296.373 1.699 50 10 CDCARM CCN(CC)c1ccc(CN2C[C@@H](C(=O)[O-])CC2=O)cc1 ZINC000065502790 363293413 /nfs/dbraw/zinc/29/34/13/363293413.db2.gz MLMQIWQTTCFHHR-ZDUSSCGKSA-N -1 0 290.363 1.966 50 10 CDCARM CC(=O)N1[C@H](C(=O)[O-])CS[C@@H]1c1ccccc1O ZINC000004699238 170000755 /nfs/dbraw/zinc/00/07/55/170000755.db2.gz XTLWSNBJTINEQA-GXSJLCMTSA-N -1 0 267.306 1.439 50 10 CDCARM O=C([O-])CCN1C(=O)/C(=C\c2ccco2)SC1=S ZINC000000966830 169683455 /nfs/dbraw/zinc/68/34/55/169683455.db2.gz NUHNQEYXVARRNE-SOFGYWHQSA-N -1 0 283.330 1.956 50 10 CDCARM Cc1ccc2cc(C=C3C(=O)[N-]C(=O)NC3=O)c(=O)[nH]c2c1 ZINC000008867203 281138712 /nfs/dbraw/zinc/13/87/12/281138712.db2.gz NJVLVIDKJOCAQR-UHFFFAOYSA-N -1 0 297.270 1.426 50 10 CDCARM O=C([O-])CCN1C(=O)/C(=C\c2ccccn2)SC1=S ZINC000000966955 362471947 /nfs/dbraw/zinc/47/19/47/362471947.db2.gz GGDHYJKMXDEMCC-VQHVLOKHSA-N -1 0 294.357 1.758 50 10 CDCARM CCOC(=O)c1nc[n-]c1N=NN1C[C@@H](C)O[C@H](C)C1 ZINC000252626728 369401279 /nfs/dbraw/zinc/40/12/79/369401279.db2.gz RENUCHRPOFBGRK-RKDXNWHRSA-N -1 0 281.316 1.694 50 10 CDCARM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)CSC1=S ZINC000004076888 304171496 /nfs/dbraw/zinc/17/14/96/304171496.db2.gz UYEXYXVZQPTYSV-VIFPVBQESA-N -1 0 281.358 1.543 50 10 CDCARM Cc1c(/C=C2/NC(=O)[N-]C2=O)c2ccccc2n1C ZINC000000489295 278582058 /nfs/dbraw/zinc/58/20/58/278582058.db2.gz IFIXUEROBQQWRK-YRNVUSSQSA-N -1 0 255.277 1.667 50 10 CDCARM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000008473762 170336906 /nfs/dbraw/zinc/33/69/06/170336906.db2.gz MVTWFXVAKOPKBF-IHRRRGAJSA-N -1 0 299.326 1.634 50 10 CDCARM COC(=O)Nc1nc2c([n-]1)C(=O)c1ccccc1C2=O ZINC000085389827 291210947 /nfs/dbraw/zinc/21/09/47/291210947.db2.gz WQTLJIOQYPMCEY-UHFFFAOYSA-N -1 0 271.232 1.363 50 10 CDCARM COc1c(C=O)c([O-])cc2c1C(=O)c1ccccc1C2=O ZINC000003872206 390150220 /nfs/dbraw/zinc/15/02/20/390150220.db2.gz IPDMWUNUULAXLU-UHFFFAOYSA-N -1 0 282.251 1.989 50 10 biogenic,in-vitro CDCARM Cc1cc(=O)oc2c1ccc([O-])c2C[N@H+](C)CC(=O)[O-] ZINC000000056524 301067799 /nfs/dbraw/zinc/06/77/99/301067799.db2.gz MGGUJKYUDQUTSV-UHFFFAOYSA-N -1 0 277.276 1.323 50 10 biogenic CDCARM O=C([O-])CN1C(=O)C(=CNc2ccccc2)SC1=S ZINC000100448420 230391904 /nfs/dbraw/zinc/39/19/04/230391904.db2.gz DVVLESVKJXGQMK-TWGQIWQCSA-N -1 0 294.357 1.885 50 10 CDCARM C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccncc2)SC1=S ZINC000000967055 295802095 /nfs/dbraw/zinc/80/20/95/295802095.db2.gz FVENLSZXBOTKBB-AXDULGOBSA-N -1 0 294.357 1.756 50 10 CDCARM Cc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1N1CCCC1 ZINC000015018861 356404022 /nfs/dbraw/zinc/40/40/22/356404022.db2.gz QTNAIXMTDUSZQS-UHFFFAOYSA-N -1 0 299.330 1.345 50 10 CDCARM Cc1cc(=O)oc2c1ccc([O-])c2C[NH2+]CCC(=O)[O-] ZINC000001806875 375618778 /nfs/dbraw/zinc/61/87/78/375618778.db2.gz ZAHTVLRQIWRVDM-UHFFFAOYSA-N -1 0 277.276 1.371 50 10 biogenic CDCARM O=C1[N-]C(=O)C(=Cc2ccc(OC[C@@H]3CO3)cc2)C(=O)N1 ZINC000017196010 296355026 /nfs/dbraw/zinc/35/50/26/296355026.db2.gz CHCCDQFIZLCPOC-SNVBAGLBSA-N -1 0 288.259 1.054 50 10 CDCARM Cc1c(O)cc2c(c1O)C(=O)c1ccc([O-])cc1C2=O ZINC000014814150 280250285 /nfs/dbraw/zinc/25/02/85/280250285.db2.gz JKJVBHYKKRDSPP-UHFFFAOYSA-N -1 0 270.240 1.887 50 10 biogenic,in-vitro CDCARM CSCC[C@@H](C(=O)[O-])N1C(=O)CSC1=S ZINC000001870907 355953563 /nfs/dbraw/zinc/95/35/63/355953563.db2.gz WIZXHORZEMILIG-YFKPBYRVSA-N -1 0 265.381 1.053 50 10 CDCARM CCOC(=O)c1nc[n-]c1N=NN1C[C@H](C)O[C@@H](C)C1 ZINC000252626727 369401192 /nfs/dbraw/zinc/40/11/92/369401192.db2.gz RENUCHRPOFBGRK-IUCAKERBSA-N -1 0 281.316 1.694 50 10 CDCARM Cc1noc(C)c1S(=O)(=O)[N-]c1ccc(O)cc1 ZINC000020256176 171110849 /nfs/dbraw/zinc/11/08/49/171110849.db2.gz GCMCRNJGOHSGFX-UHFFFAOYSA-N -1 0 268.294 1.798 50 10 CDCARM O=C([O-])CCN1C(=O)/C(=C\c2ccncc2)SC1=S ZINC000000966861 362472079 /nfs/dbraw/zinc/47/20/79/362472079.db2.gz UBLZDBJNBXCPKR-VQHVLOKHSA-N -1 0 294.357 1.758 50 10 CDCARM CCOc1ccc(Cl)cc1C=C1C(=O)[N-]C(=O)NC1=O ZINC000002898101 355987573 /nfs/dbraw/zinc/98/75/73/355987573.db2.gz KEEFIMLMVVPNFZ-UHFFFAOYSA-N -1 0 294.694 1.488 50 10 CDCARM O=C1[N-]C(=O)C(=Cc2cnc(-c3ccccc3)nc2)C(=O)N1 ZINC000017195277 363993878 /nfs/dbraw/zinc/99/38/78/363993878.db2.gz OPCKEJNHDJFGOD-UHFFFAOYSA-N -1 0 294.270 1.733 50 10 CDCARM O=C1[N-]C(=O)C(=Cc2ccc(N3CCCC3)cc2)C(=O)N1 ZINC000004704735 296356385 /nfs/dbraw/zinc/35/63/85/296356385.db2.gz PRLHZFVLVZKULS-UHFFFAOYSA-N -1 0 285.303 1.036 50 10 CDCARM CC(C)(C)N1C(=O)[N-]C(=O)C(=CNCc2ccco2)C1=O ZINC000020291247 171134240 /nfs/dbraw/zinc/13/42/40/171134240.db2.gz QOXAXUBECFRTIJ-CSKARUKUSA-N -1 0 291.307 1.130 50 10 CDCARM C[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccncc2)SC1=S ZINC000005214213 356051041 /nfs/dbraw/zinc/05/10/41/356051041.db2.gz FVENLSZXBOTKBB-QCCBYXMRSA-N -1 0 294.357 1.756 50 10 CDCARM CN(C)c1ccc([C@H]2N[C@H](C(=O)[O-])CS2)cc1 ZINC000000040759 355880964 /nfs/dbraw/zinc/88/09/64/355880964.db2.gz UVBBPRJLXWJSHK-QWRGUYRKSA-N -1 0 252.339 1.541 50 10 CDCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNC3CC3)C2=O)c(C)c1 ZINC000101167394 374153959 /nfs/dbraw/zinc/15/39/59/374153959.db2.gz QTPBMOCKKSMGKP-WQLSENKSSA-N -1 0 299.330 1.522 50 10 CDCARM O=C1[N-]C(=O)C(=CC=Cc2ccccc2[N+](=O)[O-])C(=O)N1 ZINC000000434191 284854848 /nfs/dbraw/zinc/85/48/48/284854848.db2.gz ZMLGMPFQURZYCS-HWKANZROSA-N -1 0 287.231 1.741 50 10 CDCARM CNC(=O)c1[nH]c[nH+]c1[N-]N=C1C=CC([O-])=CC1=O ZINC000004817969 170022720 /nfs/dbraw/zinc/02/27/20/170022720.db2.gz HIEYPENCTIHDQV-FOCLMDBBSA-N -1 0 261.241 1.596 50 10 CDCARM Cn1cccc1/C=C1\C(=O)[N-]C(=O)N(C(C)(C)C)C1=O ZINC000000440853 850441307 /nfs/dbraw/zinc/44/13/07/850441307.db2.gz OEFQQVZNXMOVGB-CSKARUKUSA-N -1 0 275.308 1.285 50 10 CDCARM O=C1NC(=S)NC(=O)C1=CNc1ccc(F)c(Cl)c1 ZINC000006493873 170206757 /nfs/dbraw/zinc/20/67/57/170206757.db2.gz MZVCAOZCKUAOBJ-UHFFFAOYSA-N -1 0 299.714 1.306 50 10 CDCARM CN(C)/C=C1/C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000032467437 288929589 /nfs/dbraw/zinc/92/95/89/288929589.db2.gz YKYROQILGNQURY-YFHOEESVSA-N -1 0 293.710 1.368 50 10 CDCARM Cc1cccc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)n1 ZINC000017163322 356455492 /nfs/dbraw/zinc/45/54/92/356455492.db2.gz ITSONCOOVPNOKP-UITAMQMPSA-N -1 0 294.357 1.676 50 10 CDCARM CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1O ZINC000001263702 375458113 /nfs/dbraw/zinc/45/81/13/375458113.db2.gz SIURLZNHRKGTPK-UHFFFAOYSA-N -1 0 292.316 1.546 50 10 CDCARM O=C(NCC[S@@](=O)c1ccccc1)C1=CC(=O)CS1 ZINC000101167278 397776375 /nfs/dbraw/zinc/77/63/75/397776375.db2.gz ORKNJUODRIKPNQ-IBGZPJMESA-N -1 0 295.385 1.991 50 10 CDCARM CCOC(=O)c1ccc(N2[N-]C(=O)C(=C(C)C)C2=O)cc1 ZINC000005333995 170086709 /nfs/dbraw/zinc/08/67/09/170086709.db2.gz JCMYZUJCAGUQFS-UHFFFAOYSA-N -1 0 288.303 1.578 50 10 CDCARM COc1cccc([C@H]2N[C@H](C(=O)[O-])CS2)c1O ZINC000003913373 356012649 /nfs/dbraw/zinc/01/26/49/356012649.db2.gz UONSFKQBHNZYMD-XVKPBYJWSA-N -1 0 255.295 1.189 50 10 CDCARM Cc1nn(Cc2ccc(N)cc2)c(C)c1CC(=O)[O-] ZINC000072324028 176369500 /nfs/dbraw/zinc/36/95/00/176369500.db2.gz OBVUXHPIZXBCMV-UHFFFAOYSA-N -1 0 259.309 1.758 50 10 CDCARM COCc1[n-][nH]c(=O)c1C=Nc1ccc(F)cc1F ZINC000095921751 185031550 /nfs/dbraw/zinc/03/15/50/185031550.db2.gz RXUBSYXXKAOESS-VMPITWQZSA-N -1 0 267.235 1.393 50 10 CDCARM C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccco2)SC1=S ZINC000001772261 355951430 /nfs/dbraw/zinc/95/14/30/355951430.db2.gz CMGDXCYXXKGCGM-HOYUYTIUSA-N -1 0 283.330 1.954 50 10 CDCARM CN1C(=O)[N-]C(=O)C(=Cc2ccc3c(c2)OCO3)C1=O ZINC000009059091 356190903 /nfs/dbraw/zinc/19/09/03/356190903.db2.gz YYINFXRUJFVXOC-XBXARRHUSA-N -1 0 274.232 1.347 50 10 CDCARM COc1cc(CC(=S)C(=O)[O-])cc(OC)c1OC ZINC000000402043 363493661 /nfs/dbraw/zinc/49/36/61/363493661.db2.gz HLBVUZQKAQHBNP-UHFFFAOYSA-N -1 0 270.306 1.709 50 10 CDCARM COc1cc(C=C2C(=O)[N-]C(=O)N(C)C2=O)ccc1O ZINC000008971762 170359930 /nfs/dbraw/zinc/35/99/30/170359930.db2.gz MACYTTBAYNVBAX-VMPITWQZSA-N -1 0 276.248 1.333 50 10 CDCARM CN1C(=O)[N-]C(=O)C(=Cc2ccc([N+](=O)[O-])o2)C1=O ZINC000017043467 276879810 /nfs/dbraw/zinc/87/98/10/276879810.db2.gz JDXMQMFUMIPHFW-GQCTYLIASA-N -1 0 265.181 1.120 50 10 CDCARM CCOc1cccc([C@H]2N[C@@H](C(=O)[O-])CS2)c1O ZINC000003913379 371317925 /nfs/dbraw/zinc/31/79/25/371317925.db2.gz DVUQAIWIFSLEGB-KCJUWKMLSA-N -1 0 269.322 1.579 50 10 CDCARM C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc[nH]2)SC1=S ZINC000005374587 170090528 /nfs/dbraw/zinc/09/05/28/170090528.db2.gz FJDJJWOTNABXPI-ZQOTZMJXSA-N -1 0 282.346 1.689 50 10 CDCARM O=C([O-])C1=C2CCCN2c2ccc(F)cc2S1(=O)=O ZINC000067172845 304035390 /nfs/dbraw/zinc/03/53/90/304035390.db2.gz HVARLVGMJCTNMU-UHFFFAOYSA-N -1 0 283.280 1.509 50 10 CDCARM CCOc1cccc([C@H]2N[C@H](C(=O)[O-])CS2)c1O ZINC000003913377 371316064 /nfs/dbraw/zinc/31/60/64/371316064.db2.gz DVUQAIWIFSLEGB-KWQFWETISA-N -1 0 269.322 1.579 50 10 CDCARM COc1ccc([C@H]2N[C@H](C(=O)[O-])C(C)(C)S2)c(O)c1 ZINC000005304808 170084609 /nfs/dbraw/zinc/08/46/09/170084609.db2.gz AVOIFVFKIMECBF-MNOVXSKESA-N -1 0 283.349 1.968 50 10 CDCARM CC(C)c1ccc(NC=C2C(=O)[N-]C(=O)NC2=O)cc1 ZINC000044827497 175259730 /nfs/dbraw/zinc/25/97/30/175259730.db2.gz UJGOLFZELQJCMN-UHFFFAOYSA-N -1 0 273.292 1.472 50 10 CDCARM CN1C(=O)[N-]C(=O)/C(=C\c2cc3ccccc3[nH]2)C1=O ZINC000001225663 693198798 /nfs/dbraw/zinc/19/87/98/693198798.db2.gz PCLSLBKXXQGUKD-JXMROGBWSA-N -1 0 269.260 1.260 50 10 CDCARM O=C1[N-]C(=O)N(C2CC2)C(=O)C1=Cc1c[nH]c2ccccc12 ZINC000017197084 356456739 /nfs/dbraw/zinc/45/67/39/356456739.db2.gz JXTLRFJXBYANKD-GHXNOFRVSA-N -1 0 295.298 1.997 50 10 CDCARM CC(C)(C)c1ccc(N=Nc2c(N)[nH][n-]c2=O)cc1 ZINC000100371980 358828492 /nfs/dbraw/zinc/82/84/92/358828492.db2.gz YKCVXXQDNHBTKZ-OGNJIVFWSA-N -1 0 259.313 1.838 50 10 CDCARM O=C([O-])c1cccc(N2C(=O)CSC2=S)c1 ZINC000002573540 304260750 /nfs/dbraw/zinc/26/07/50/304260750.db2.gz QBQQLAKCTHTRAQ-UHFFFAOYSA-N -1 0 253.304 1.750 50 10 CDCARM CC(C)c1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1 ZINC000002981442 390146501 /nfs/dbraw/zinc/14/65/01/390146501.db2.gz ODDJSBMNRIYRRZ-UHFFFAOYSA-N -1 0 258.277 1.559 50 10 CDCARM O=C1[N-]C(=O)C(=Cc2c[nH]c3ccccc23)C(=O)N1 ZINC000003157652 280277235 /nfs/dbraw/zinc/27/72/35/280277235.db2.gz FIJMDYJMWFWCIA-UHFFFAOYSA-N -1 0 255.233 1.758 50 10 biogenic CDCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc[nH]3)C2=O)c1 ZINC000000440956 364189836 /nfs/dbraw/zinc/18/98/36/364189836.db2.gz NIHUFAQPUIVLKQ-UKTHLTGXSA-N -1 0 295.298 1.990 50 10 CDCARM O=C([O-])CCN1C(=O)/C(=C\c2cccnc2)SC1=S ZINC000001788055 534491809 /nfs/dbraw/zinc/49/18/09/534491809.db2.gz BYYHOBWSKXJQCZ-RMKNXTFCSA-N -1 0 294.357 1.758 50 10 CDCARM O=C1[N-]C(=O)C(=Cc2ccc(OCCCF)cc2)C(=O)N1 ZINC000004050255 356015730 /nfs/dbraw/zinc/01/57/30/356015730.db2.gz LPENQWBENVVTAL-UHFFFAOYSA-N -1 0 292.266 1.174 50 10 CDCARM Cn1cc(-c2c([O-])c(=O)n(C)c3ccccc32)cn1 ZINC000526052373 261082298 /nfs/dbraw/zinc/08/22/98/261082298.db2.gz CLNNTYJVYIZAJX-UHFFFAOYSA-N -1 0 255.277 1.645 50 10 CDCARM CN1C(=O)[N-]C(=O)C(=CNc2ccc(Cl)cc2)C1=O ZINC000005648680 1164537150 /nfs/dbraw/zinc/53/71/50/1164537150.db2.gz QSBWTHDIHGNNJX-RMKNXTFCSA-N -1 0 279.683 1.344 50 10 CDCARM CC[C@H](C(=O)[O-])N(C)C(=O)Cc1ccc(N)cc1 ZINC000044625226 345452932 /nfs/dbraw/zinc/45/29/32/345452932.db2.gz OREZOGSINFNELE-LLVKDONJSA-N -1 0 250.298 1.133 50 10 CDCARM O=C([N-]N1C(=O)CSC1=S)c1c(F)cccc1F ZINC000003267531 375612750 /nfs/dbraw/zinc/61/27/50/375612750.db2.gz QLVUVFXNMZEHGK-UHFFFAOYSA-N -1 0 288.300 1.470 50 10 CDCARM CC1=NN(c2nnn[n-]2)C(=O)C1=Cc1cccs1 ZINC000012412907 390203140 /nfs/dbraw/zinc/20/31/40/390203140.db2.gz DDIBSJKCPDULPT-YVMONPNESA-N -1 0 260.282 1.067 50 10 CDCARM CS(C)=C1C(=O)[N-]C(=O)N(c2ccc(F)cc2)C1=O ZINC000013765900 295563834 /nfs/dbraw/zinc/56/38/34/295563834.db2.gz UDTATWZBGUKERV-UHFFFAOYSA-N -1 0 282.296 1.109 50 10 CDCARM Cc1[nH]c2ccccc2c1/C=C1/C(=O)[N-]C(=O)N(C)C1=O ZINC000000492462 300891991 /nfs/dbraw/zinc/89/19/91/300891991.db2.gz CFVYTJNEFPUREG-XFFZJAGNSA-N -1 0 283.287 1.568 50 10 CDCARM CCCOc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1 ZINC000001791242 528656714 /nfs/dbraw/zinc/65/67/14/528656714.db2.gz UBKXCWMMMQFXJT-UHFFFAOYSA-N -1 0 274.276 1.225 50 10 CDCARM CCn1cc(/C=C2\C(=O)[N-]C(=O)N(C)C2=O)c2ccccc21 ZINC000013511591 356348071 /nfs/dbraw/zinc/34/80/71/356348071.db2.gz HVWRELDFXRVTJN-XYOKQWHBSA-N -1 0 297.314 1.753 50 10 CDCARM CCCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(C)C2=O)cc1 ZINC000002919217 375371450 /nfs/dbraw/zinc/37/14/50/375371450.db2.gz RJYWGXCASXKURR-FMIVXFBMSA-N -1 0 288.303 1.567 50 10 CDCARM CN1C(=O)[C@H](N=Nc2ccccc2C(=O)[O-])N(C)C1=S ZINC000008417208 289857171 /nfs/dbraw/zinc/85/71/71/289857171.db2.gz UIBCKVKPIRZEOF-MAEIDHKBSA-N -1 0 292.320 1.483 50 10 CDCARM O=c1c2ccccc2c(=O)c1=Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000004832612 304816223 /nfs/dbraw/zinc/81/62/23/304816223.db2.gz FDGGJXNNTRPPFK-UHFFFAOYSA-N -1 0 296.238 1.282 50 10 CDCARM CC[C@@H](C(=O)[O-])N(C)C(=O)Cc1ccc(N)cc1 ZINC000044625223 345452882 /nfs/dbraw/zinc/45/28/82/345452882.db2.gz OREZOGSINFNELE-NSHDSACASA-N -1 0 250.298 1.133 50 10 CDCARM COc1ccc(N(CC(=O)[O-])CC(=O)N2CCCC2)cc1 ZINC000034926551 356823303 /nfs/dbraw/zinc/82/33/03/356823303.db2.gz OJPVBWSDYHTWRM-UHFFFAOYSA-N -1 0 292.335 1.209 50 10 CDCARM Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1nccs1 ZINC000100517513 358831731 /nfs/dbraw/zinc/83/17/31/358831731.db2.gz RFRCYCNFERXLOI-MMFVFLBLSA-N -1 0 268.327 1.057 50 10 CDCARM C[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccccn2)SC1=S ZINC000005811201 295802457 /nfs/dbraw/zinc/80/24/57/295802457.db2.gz LHHWSRJMFMDZEY-QCCBYXMRSA-N -1 0 294.357 1.756 50 10 CDCARM COc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)c2ccccc12 ZINC000003003608 355990878 /nfs/dbraw/zinc/99/08/78/355990878.db2.gz UCWJIJGZYBHIIH-UHFFFAOYSA-N -1 0 296.282 1.598 50 10 CDCARM COc1ccc(Cl)cc1C=C1C(=O)[N-]C(=O)NC1=O ZINC000005175593 362017077 /nfs/dbraw/zinc/01/70/77/362017077.db2.gz KHWPUYRFAFJOBC-UHFFFAOYSA-N -1 0 280.667 1.098 50 10 CDCARM O=C([O-])CCN1C(=O)/C(=C/c2ccccn2)SC1=S ZINC000000966956 362471813 /nfs/dbraw/zinc/47/18/13/362471813.db2.gz GGDHYJKMXDEMCC-CLFYSBASSA-N -1 0 294.357 1.758 50 10 CDCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=CO)C2=O)c1C ZINC000101123304 358840513 /nfs/dbraw/zinc/84/05/13/358840513.db2.gz UGRKFEPXNNSDOQ-TWGQIWQCSA-N -1 0 260.249 1.328 50 10 CDCARM O=C1[N-]C(=O)C(=Cc2ccc3c(c2)OCCO3)C(=O)N1 ZINC000003038008 296354867 /nfs/dbraw/zinc/35/48/67/296354867.db2.gz GNLHVZXEVYCRFT-UHFFFAOYSA-N -1 0 274.232 1.048 50 10 CDCARM O=[N+]([O-])c1ccc([O-])c(C2=C[C@@](O)(C(F)(F)F)NN2)c1 ZINC000020446028 171206242 /nfs/dbraw/zinc/20/62/42/171206242.db2.gz DANMCXZURXWMHB-SECBINFHSA-N -1 0 291.185 1.249 50 10 CDCARM Cc1nn(CC(=O)[O-])c(C)c1Cc1ccc(N)cc1 ZINC000072324003 176369825 /nfs/dbraw/zinc/36/98/25/176369825.db2.gz HEBNGIWNWIZRDS-UHFFFAOYSA-N -1 0 259.309 1.758 50 10 CDCARM CCOC(=O)c1cc(=O)n(-c2ccc(Cl)cc2)[n-]1 ZINC000003885184 356011698 /nfs/dbraw/zinc/01/16/98/356011698.db2.gz SZQLUXCXCLAPLL-UHFFFAOYSA-N -1 0 266.684 1.996 50 10 CDCARM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nn1cnnc1 ZINC000095471486 358968519 /nfs/dbraw/zinc/96/85/19/358968519.db2.gz PGFZWPVFWQSSLI-AUWJEWJLSA-N -1 0 296.334 1.745 50 10 CDCARM CSCC[C@@H](NC(=O)c1ccc(C)cc1)C(=O)[O-] ZINC000022154938 171362152 /nfs/dbraw/zinc/36/21/52/171362152.db2.gz ROAVZYTYQIFLQA-LLVKDONJSA-N -1 0 267.350 1.931 50 10 CDCARM CCCOc1ccccc1C=C1C(=O)[N-]C(=O)NC1=O ZINC000002854161 355984442 /nfs/dbraw/zinc/98/44/42/355984442.db2.gz VFOJJKTULFZCSL-UHFFFAOYSA-N -1 0 274.276 1.225 50 10 CDCARM Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1ccc(C)cc1 ZINC000103560595 358926423 /nfs/dbraw/zinc/92/64/23/358926423.db2.gz DSYOCXZBLVZPAS-KDGRRTAISA-N -1 0 275.337 1.909 50 10 CDCARM CCCCOc1ccccc1C=C1C(=O)[N-]C(=O)NC1=O ZINC000002901690 375367785 /nfs/dbraw/zinc/36/77/85/375367785.db2.gz PXLAWGUDSZYTCB-UHFFFAOYSA-N -1 0 288.303 1.615 50 10 CDCARM COc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1Cl ZINC000004093953 375866262 /nfs/dbraw/zinc/86/62/62/375866262.db2.gz AGCVXWHFVKPVQQ-UHFFFAOYSA-N -1 0 280.667 1.098 50 10 CDCARM O=C([O-])CCN1C(=O)/C(=C/c2ccc[nH]2)SC1=S ZINC000004942288 170043091 /nfs/dbraw/zinc/04/30/91/170043091.db2.gz FANKBSMNBJYHGN-VURMDHGXSA-N -1 0 282.346 1.691 50 10 CDCARM COC(=O)c1c(NC(=O)CCC(=O)[O-])sc2c1CCC2 ZINC000004298548 356026514 /nfs/dbraw/zinc/02/65/14/356026514.db2.gz QHJPFVCKBIQIHJ-UHFFFAOYSA-N -1 0 297.332 1.827 50 10 CDCARM CCOc1cccc([C@@H]2N[C@@H](C(=O)[O-])CS2)c1O ZINC000003913378 371315826 /nfs/dbraw/zinc/31/58/26/371315826.db2.gz DVUQAIWIFSLEGB-LDYMZIIASA-N -1 0 269.322 1.579 50 10 CDCARM O=C(NCc1cc([N+](=O)[O-])ccc1[O-])c1ccccc1O ZINC000036622578 362791905 /nfs/dbraw/zinc/79/19/05/362791905.db2.gz AYHSKJYGXMZPHW-UHFFFAOYSA-N -1 0 288.259 1.936 50 10 CDCARM O=C1[N-]N(c2ccc(F)cc2)C(=O)/C1=C/c1cccc(O)c1 ZINC000000368317 355907245 /nfs/dbraw/zinc/90/72/45/355907245.db2.gz NYINLKJBYCEJAT-NTEUORMPSA-N -1 0 298.273 1.993 50 10 CDCARM O=C([O-])CN1C(=O)/C(=C\c2ccco2)SC1=S ZINC000000966820 169683388 /nfs/dbraw/zinc/68/33/88/169683388.db2.gz DFCZJGAFQKNSEX-QPJJXVBHSA-N -1 0 269.303 1.565 50 10 CDCARM CCc1cccc(C)c1NC=C1C(=O)[N-]C(=O)NC1=O ZINC000044827500 175259985 /nfs/dbraw/zinc/25/99/85/175259985.db2.gz YFJFBKMPTYMELC-UHFFFAOYSA-N -1 0 273.292 1.219 50 10 CDCARM CC(C)(C)C(=O)N[C@@H](CC(=O)C(=O)C(C)(C)C)C(=O)[O-] ZINC000001782982 278292023 /nfs/dbraw/zinc/29/20/23/278292023.db2.gz AZUPHZWHZNREAN-QMMMGPOBSA-N -1 0 285.340 1.176 50 10 CDCARM CN(C)C(=O)c1cccc2c1N[C@H](C(=O)[O-])[C@@H]1CC=C[C@H]21 ZINC000005657643 289034102 /nfs/dbraw/zinc/03/41/02/289034102.db2.gz JUZFWMMSQNBCGD-UDZFHETQSA-N -1 0 286.331 1.927 50 10 CDCARM CCNC=C1C(=O)[N-]C(=O)N(c2ccccc2C)C1=O ZINC000019595357 356493422 /nfs/dbraw/zinc/49/34/22/356493422.db2.gz BHSYNWXZLCZWFN-CSKARUKUSA-N -1 0 273.292 1.071 50 10 CDCARM O=C1[N-]C(=O)/C(=C\c2ccc(N3CCCC3)c(F)c2)N1 ZINC000000202310 359297758 /nfs/dbraw/zinc/29/77/58/359297758.db2.gz WOFLNVPWVFZYRD-DHZHZOJOSA-N -1 0 275.283 1.606 50 10 CDCARM O=C1[N-]N(c2ccc(F)cc2)C(=O)/C1=C\c1cccc(O)c1 ZINC000033309458 359318494 /nfs/dbraw/zinc/31/84/94/359318494.db2.gz NYINLKJBYCEJAT-ZROIWOOFSA-N -1 0 298.273 1.993 50 10 CDCARM O=C([O-])Cc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O ZINC000004746545 304088521 /nfs/dbraw/zinc/08/85/21/304088521.db2.gz AZVVZFKVFICRHH-UHFFFAOYSA-N -1 0 298.250 1.500 50 10 CDCARM CCc1cc(=O)oc2c1ccc([O-])c2C[NH2+]CCC(=O)[O-] ZINC000002114838 367334786 /nfs/dbraw/zinc/33/47/86/367334786.db2.gz XFBFXTYJUOGPIO-UHFFFAOYSA-N -1 0 291.303 1.625 50 10 biogenic CDCARM CSc1ccc(/C=C2\C(=O)[N-]C(=O)N(C)C2=O)cc1 ZINC000000122088 278170947 /nfs/dbraw/zinc/17/09/47/278170947.db2.gz WIZCRUUGHPJDMK-JXMROGBWSA-N -1 0 276.317 1.500 50 10 CDCARM COCc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OC ZINC000015007619 361873046 /nfs/dbraw/zinc/87/30/46/361873046.db2.gz SUGJTSFESNHKDK-UHFFFAOYSA-N -1 0 290.275 1.431 50 10 CDCARM O=C([O-])CCN1C(=O)/C(=C/c2ccncc2)SC1=S ZINC000000966862 362471662 /nfs/dbraw/zinc/47/16/62/362471662.db2.gz UBLZDBJNBXCPKR-CLFYSBASSA-N -1 0 294.357 1.758 50 10 CDCARM CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-] ZINC000002575023 355975878 /nfs/dbraw/zinc/97/58/78/355975878.db2.gz UJEMVSDPTZRTIL-VIFPVBQESA-N -1 0 297.307 1.618 50 10 CDCARM CC1=NN(c2ccc(C)cc2)C(=O)C1=CNCC(=O)[O-] ZINC000101632797 397806928 /nfs/dbraw/zinc/80/69/28/397806928.db2.gz NQHIWJIGUTWQTD-GHXNOFRVSA-N -1 0 273.292 1.276 50 10 CDCARM C[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccco2)SC1=S ZINC000005123802 298215551 /nfs/dbraw/zinc/21/55/51/298215551.db2.gz CMGDXCYXXKGCGM-URNIURQGSA-N -1 0 283.330 1.954 50 10 CDCARM NC(=O)c1cccc2c1N[C@H](C(=O)[O-])[C@@H]1CC=C[C@@H]21 ZINC000015446361 303348335 /nfs/dbraw/zinc/34/83/35/303348335.db2.gz SFECPFRNSUQPBG-VMAXQDLPSA-N -1 0 258.277 1.324 50 10 CDCARM CS(=O)(=O)Nc1ccc(O)c(Br)c1 ZINC000003076811 375532398 /nfs/dbraw/zinc/53/23/98/375532398.db2.gz PFTSGEUEAVSETI-UHFFFAOYSA-N -1 0 266.116 1.526 50 10 CDCARM CN(C)c1ccc(CN2C(=O)CC[C@@H]2C(=O)[O-])cc1 ZINC000011727226 170433769 /nfs/dbraw/zinc/43/37/69/170433769.db2.gz BQVVJCCDPKDHIY-GFCCVEGCSA-N -1 0 262.309 1.328 50 10 CDCARM Cc1cc(N2CCCC2)ccc1/C=C1/NC(=O)[N-]C1=O ZINC000000303504 278707798 /nfs/dbraw/zinc/70/77/98/278707798.db2.gz VNPKOPDPVQAVJD-UKTHLTGXSA-N -1 0 271.320 1.776 50 10 CDCARM Cn1cc(/C=C2/C(=O)[N-]C(=O)N(C)C2=O)c2ccccc21 ZINC000000229769 294195535 /nfs/dbraw/zinc/19/55/35/294195535.db2.gz UUXISRURQPRBDN-XFFZJAGNSA-N -1 0 283.287 1.270 50 10 CDCARM CCN(CC)c1ccc(CN2C[C@H](C(=O)[O-])CC2=O)cc1 ZINC000065502784 363293285 /nfs/dbraw/zinc/29/32/85/363293285.db2.gz MLMQIWQTTCFHHR-CYBMUJFWSA-N -1 0 290.363 1.966 50 10 CDCARM COc1cccc([C@@H]2N[C@@H](C(=O)[O-])CS2)c1O ZINC000003913374 356012903 /nfs/dbraw/zinc/01/29/03/356012903.db2.gz UONSFKQBHNZYMD-GMSGAONNSA-N -1 0 255.295 1.189 50 10 CDCARM Cc1c2ccc(O)c(O)c2oc(=O)c1CC(=O)[O-] ZINC000004347943 356028505 /nfs/dbraw/zinc/02/85/05/356028505.db2.gz QCYGFCYJOHAJMS-UHFFFAOYSA-N -1 0 250.206 1.140 50 10 biogenic CDCARM COc1ccc([C@@H]2N[C@H](C(=O)[O-])C(C)(C)S2)c(O)c1 ZINC000005304843 170084630 /nfs/dbraw/zinc/08/46/30/170084630.db2.gz AVOIFVFKIMECBF-GHMZBOCLSA-N -1 0 283.349 1.968 50 10 CDCARM O=C([O-])CNC1=NC(=O)C(=Cc2ccc(Cl)cc2)S1 ZINC000006550508 170212042 /nfs/dbraw/zinc/21/20/42/170212042.db2.gz MOBXLSZVTLVART-WEVVVXLNSA-N -1 0 296.735 1.985 50 10 CDCARM O=C1[N-]C(=O)C(=CNc2cccc3ccccc32)C(=O)N1 ZINC000008974174 170360069 /nfs/dbraw/zinc/36/00/69/170360069.db2.gz RTVYSXXGDDZKBU-UHFFFAOYSA-N -1 0 281.271 1.502 50 10 CDCARM COc1cccc(N=Nc2c(C)[n-]n(C(N)=S)c2=O)c1 ZINC000102837685 358894274 /nfs/dbraw/zinc/89/42/74/358894274.db2.gz IUROFTYKRUNOJP-KDGRRTAISA-N -1 0 291.336 1.609 50 10 CDCARM O=C1[N-]C(=O)C(=CC=Cc2ccc([N+](=O)[O-])o2)C(=O)N1 ZINC000000332537 280277265 /nfs/dbraw/zinc/27/72/65/280277265.db2.gz ARLZGCMAOWAQKG-OWOJBTEDSA-N -1 0 277.192 1.334 50 10 CDCARM Nc1c(C(=O)[O-])cc(O)c2c1C(=O)c1ccccc1C2=O ZINC000004007416 303491999 /nfs/dbraw/zinc/49/19/99/303491999.db2.gz MQFPVUCMBCTZAD-UHFFFAOYSA-N -1 0 283.239 1.448 50 10 CDCARM O=C([O-])C1=C2CCCN2c2ccccc2S1(=O)=O ZINC000067172858 304035506 /nfs/dbraw/zinc/03/55/06/304035506.db2.gz ISPZUGFZOPOMNT-UHFFFAOYSA-N -1 0 265.290 1.370 50 10 CDCARM COc1ccc2c(C=C3C(=O)[N-]C(=O)NC3=O)cccc2c1 ZINC000240555657 391328396 /nfs/dbraw/zinc/32/83/96/391328396.db2.gz GWYWWGDLEIAVPN-UHFFFAOYSA-N -1 0 296.282 1.598 50 10 CDCARM CN1C(=O)[N-]C(=O)/C(=C/c2ccc(Br)o2)C1=O ZINC000005061636 825131090 /nfs/dbraw/zinc/13/10/90/825131090.db2.gz CZAHKKNSJDGQJE-XQRVVYSFSA-N -1 0 299.080 1.134 50 10 CDCARM CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(C)C2=O)cc1 ZINC000000446963 827859111 /nfs/dbraw/zinc/85/91/11/827859111.db2.gz FUTYCASDVWNQQT-FLIBITNWSA-N -1 0 274.276 1.177 50 10 CDCARM Cc1c(C)[n+]([O-])c(-c2ccc(N(C)C)cc2)n1CC(=O)[O-] ZINC001547201119 967460292 /nfs/dbraw/zinc/46/02/92/967460292.db2.gz WTLBEPCAMUHTMS-UHFFFAOYSA-N -1 0 289.335 1.556 50 10 CDCARM O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])ccc21 ZINC000003875860 362015497 /nfs/dbraw/zinc/01/54/97/362015497.db2.gz MMNWSHJJPDXKCH-UHFFFAOYSA-N -1 0 288.280 1.709 50 10 in-vitro CDCARM O=C([O-])c1ccc(CN2C(=O)CSC2=S)cc1 ZINC000004143710 356019735 /nfs/dbraw/zinc/01/97/35/356019735.db2.gz XOKTXQZCVARUHE-UHFFFAOYSA-N -1 0 267.331 1.745 50 10 CDCARM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)C1=CNC1CC1 ZINC000006132985 363947346 /nfs/dbraw/zinc/94/73/46/363947346.db2.gz XJNSUVXSACIJOY-CLFYSBASSA-N -1 0 289.266 1.044 50 10 CDCARM CC(C)COc1ccccc1C=C1C(=O)[N-]C(=O)NC1=O ZINC000003000179 375502954 /nfs/dbraw/zinc/50/29/54/375502954.db2.gz QPDBWRUGJDHOSZ-UHFFFAOYSA-N -1 0 288.303 1.471 50 10 CDCARM CC[C@@H]([NH2+]Cc1c([O-])ccc2c(C)cc(=O)oc21)C(=O)[O-] ZINC000000124996 286913606 /nfs/dbraw/zinc/91/36/06/286913606.db2.gz FHFZRUJJGYWJPJ-LLVKDONJSA-N -1 0 291.303 1.760 50 10 CDCARM Cc1c2cc(O)c(O)cc2oc(=O)c1CC(=O)[O-] ZINC000008764908 170354909 /nfs/dbraw/zinc/35/49/09/170354909.db2.gz DKELHZLAKMOKAR-UHFFFAOYSA-N -1 0 250.206 1.140 50 10 biogenic CDCARM Cc1c(C=C2C(=O)[N-]C(=O)NC2=O)c2ccccc2n1C ZINC000006275631 280224259 /nfs/dbraw/zinc/22/42/59/280224259.db2.gz HYTJWUAXOPAYKX-UHFFFAOYSA-N -1 0 283.287 1.236 50 10 CDCARM CNC=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000019871530 289789524 /nfs/dbraw/zinc/78/95/24/289789524.db2.gz RYRVLBVHLLCLQJ-TWGQIWQCSA-N -1 0 279.683 1.026 50 10 CDCARM O=C([N-]N1C(=O)CSC1=S)c1ccccc1[N+](=O)[O-] ZINC000001197691 362900012 /nfs/dbraw/zinc/90/00/12/362900012.db2.gz VJQFOGDLDGOWSK-UHFFFAOYSA-N -1 0 297.317 1.100 50 10 CDCARM CCN1C(=O)[N-]C(=O)C(=Cc2cc(C)[nH]c2C)C1=O ZINC000017029014 356451631 /nfs/dbraw/zinc/45/16/31/356451631.db2.gz PRTTXIAFIGQLDH-UXBLZVDNSA-N -1 0 261.281 1.954 50 10 CDCARM NC1=NC(=O)C(=Cc2cc([N+](=O)[O-])ccc2[O-])S1 ZINC000016385627 356438128 /nfs/dbraw/zinc/43/81/28/356438128.db2.gz FVSCNLHHHWANGE-YWEYNIOJSA-N -1 0 265.250 1.229 50 10 CDCARM O=C1[N-]C(=O)N(Cc2ccccc2)C(=O)/C1=C\c1ccco1 ZINC000004855150 359682045 /nfs/dbraw/zinc/68/20/45/359682045.db2.gz GUIWKJPLRVPTPU-LCYFTJDESA-N -1 0 296.282 1.942 50 10 CDCARM NC=C1C(=O)[N-]C(=O)N(c2cccc3ccccc32)C1=O ZINC000101007569 303219444 /nfs/dbraw/zinc/21/94/44/303219444.db2.gz SPDMIMIENWXSRN-FLIBITNWSA-N -1 0 281.271 1.265 50 10 CDCARM CC(C)(C)OC(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)[O-] ZINC000002575531 355975892 /nfs/dbraw/zinc/97/58/92/355975892.db2.gz NDMVQEZKACRLDP-NSHDSACASA-N -1 0 280.324 1.789 50 10 CDCARM O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc(O)cc1)C2=O ZINC000000190827 304251904 /nfs/dbraw/zinc/25/19/04/304251904.db2.gz BTVGNEHAVOPSPT-UHFFFAOYSA-N -1 0 283.239 1.891 50 10 CDCARM O=C([O-])CN1C(=O)/C(=C\c2cccnc2)SC1=S ZINC000006131899 170178731 /nfs/dbraw/zinc/17/87/31/170178731.db2.gz QWRNANMPPBNWBS-XBXARRHUSA-N -1 0 280.330 1.367 50 10 CDCARM COC(=O)Cc1c(C)c2cc(O)c(O)cc2oc1=O ZINC000001237949 355931101 /nfs/dbraw/zinc/93/11/01/355931101.db2.gz IHXHDAMLAGCPEJ-UHFFFAOYSA-N -1 0 264.233 1.228 50 10 biogenic CDCARM COC(=O)c1cc(=O)n(-c2cccc(C(F)(F)F)c2)[n-]1 ZINC000000093211 355885985 /nfs/dbraw/zinc/88/59/85/355885985.db2.gz PAGNGQGKXTWWBA-UHFFFAOYSA-N -1 0 286.209 1.971 50 10 CDCARM C[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccco2)SC1=S ZINC000005123801 356050185 /nfs/dbraw/zinc/05/01/85/356050185.db2.gz CMGDXCYXXKGCGM-YTDSJMIDSA-N -1 0 283.330 1.954 50 10 CDCARM Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1nccs1 ZINC000100517510 358831724 /nfs/dbraw/zinc/83/17/24/358831724.db2.gz RFRCYCNFERXLOI-JXODLVSRSA-N -1 0 268.327 1.057 50 10 CDCARM CCOC(=O)c1nc[n-]c1N=NN1C[C@@H](C)O[C@@H](C)C1 ZINC000017857098 364462645 /nfs/dbraw/zinc/46/26/45/364462645.db2.gz RENUCHRPOFBGRK-WHCQVGPNSA-N -1 0 281.316 1.694 50 10 CDCARM O=C(NCC[S@](=O)c1ccccc1)C1=CC(=O)CS1 ZINC000101167276 397776720 /nfs/dbraw/zinc/77/67/20/397776720.db2.gz ORKNJUODRIKPNQ-LJQANCHMSA-N -1 0 295.385 1.991 50 10 CDCARM O=C1[N-]C(=O)C(=CNc2cccc(C(F)(F)F)c2)C(=O)N1 ZINC000008974437 170359993 /nfs/dbraw/zinc/35/99/93/170359993.db2.gz MGHMQDTXXFTFNY-UHFFFAOYSA-N -1 0 299.208 1.367 50 10 CDCARM CN(C)c1ccc(CN2C(=O)CC[C@H]2C(=O)[O-])cc1 ZINC000011727227 356278373 /nfs/dbraw/zinc/27/83/73/356278373.db2.gz BQVVJCCDPKDHIY-LBPRGKRZSA-N -1 0 262.309 1.328 50 10 CDCARM Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1ccc(F)cc1 ZINC000100525335 358831670 /nfs/dbraw/zinc/83/16/70/358831670.db2.gz QIAYRJDSJHMCCS-ASLCJXLESA-N -1 0 279.300 1.740 50 10 CDCARM O=C([N-]N1C(=O)CSC1=S)c1cccs1 ZINC000001412494 378079073 /nfs/dbraw/zinc/07/90/73/378079073.db2.gz VHEUSORCSLOHQF-UHFFFAOYSA-N -1 0 258.349 1.253 50 10 CDCARM CN1C(=O)[N-]C(=O)/C(=C/c2cccc3ccccc23)C1=O ZINC000004471415 356031679 /nfs/dbraw/zinc/03/16/79/356031679.db2.gz QMLNSSHZZBVCCX-LCYFTJDESA-N -1 0 280.283 1.931 50 10 CDCARM CCCCN1C(=O)[N-]C(=O)/C(=C/c2ccc[nH]2)C1=O ZINC000019706847 356496996 /nfs/dbraw/zinc/49/69/96/356496996.db2.gz UIFMHNMOUHPZQN-NTMALXAHSA-N -1 0 261.281 1.277 50 10 CDCARM Cc1ccc(NC(=O)C(O)=C2SC(=S)[N-]C2=O)cc1 ZINC000100721212 358834042 /nfs/dbraw/zinc/83/40/42/358834042.db2.gz KPRGJIODSXFODZ-VIFPVBQESA-N -1 0 294.357 1.019 50 10 CDCARM Cn1cccc1/C=C1/C(=O)[N-]C(=O)N(Cc2ccco2)C1=O ZINC000000308902 359473476 /nfs/dbraw/zinc/47/34/76/359473476.db2.gz HKWIDRXBBGGJJR-WQLSENKSSA-N -1 0 299.286 1.280 50 10 CDCARM O=C1[N-]C(=O)C(=Cc2coc3ccccc3c2=O)C(=O)N1 ZINC000002827029 296355441 /nfs/dbraw/zinc/35/54/41/296355441.db2.gz YBKLVWLMXZLCTP-UHFFFAOYSA-N -1 0 284.227 1.383 50 10 CDCARM CN1C(=O)C(=CNc2cccc(Cl)c2)C(=O)NC1=S ZINC000006493841 170206418 /nfs/dbraw/zinc/20/64/18/170206418.db2.gz YMFBTWZFWKTQKF-TWGQIWQCSA-N -1 0 295.751 1.509 50 10 CDCARM CCOc1cccc([C@@H]2N[C@H](C(=O)[O-])CS2)c1O ZINC000003913376 371315984 /nfs/dbraw/zinc/31/59/84/371315984.db2.gz DVUQAIWIFSLEGB-GZMMTYOYSA-N -1 0 269.322 1.579 50 10 CDCARM O=C([O-])c1ccc(N2C(=O)CSC2=S)cc1 ZINC000003864596 304246060 /nfs/dbraw/zinc/24/60/60/304246060.db2.gz GYORTKHHBDTZHY-UHFFFAOYSA-N -1 0 253.304 1.750 50 10 CDCARM Cc1cc(/C=C2\NC(=O)[N-]C2=O)ccc1N1CCCC1 ZINC000013757688 390208810 /nfs/dbraw/zinc/20/88/10/390208810.db2.gz GDWWCFAEIKTHGI-XFXZXTDPSA-N -1 0 271.320 1.776 50 10 CDCARM CC(C)[C@H](NC(=O)Cc1ccc(N)cc1)C(=O)[O-] ZINC000040471379 174279985 /nfs/dbraw/zinc/27/99/85/174279985.db2.gz YTOLAWNXQLOFKJ-LBPRGKRZSA-N -1 0 250.298 1.037 50 10 CDCARM O=C1[N-]C(=O)/C(=C/c2ccc(N3CCCC3)cc2)N1 ZINC000000033932 567904436 /nfs/dbraw/zinc/90/44/36/567904436.db2.gz DBBPIJZZBFBDRE-XFXZXTDPSA-N -1 0 257.293 1.467 50 10 CDCARM CCCCOc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1 ZINC000002147301 169776784 /nfs/dbraw/zinc/77/67/84/169776784.db2.gz BJRONKRAWIMFDO-UHFFFAOYSA-N -1 0 288.303 1.615 50 10 CDCARM O=C([O-])c1ccc(S(=O)(=O)Nc2ccc(O)cc2)cc1 ZINC000005234593 170077874 /nfs/dbraw/zinc/07/78/74/170077874.db2.gz IOGFGUKBUPUDBD-UHFFFAOYSA-N -1 0 293.300 1.891 50 10 CDCARM C/C=C/C=C1\SC(=S)N([C@H](C)C(=O)[O-])C1=O ZINC000002024324 277742881 /nfs/dbraw/zinc/74/28/81/277742881.db2.gz SSLWTKBYKINJSZ-QTGYCMFZSA-N -1 0 257.336 1.780 50 10 CDCARM COc1ccc(OC)c(C=C2C(=O)[N-]C(=O)NC2=O)c1 ZINC000009045477 170362177 /nfs/dbraw/zinc/36/21/77/170362177.db2.gz SLPIQTNGPKJIMC-UHFFFAOYSA-N -1 0 276.248 1.294 50 10 CDCARM Cc1cc(=O)oc2c1cc(O)c([O-])c2CN1CCOCC1 ZINC000072408103 176397947 /nfs/dbraw/zinc/39/79/47/176397947.db2.gz YECSAAXDOOILCN-UHFFFAOYSA-N -1 0 291.303 1.345 50 10 CDCARM CN1C(=O)[N-]C(=O)C(=Cc2ccc([N+](=O)[O-])s2)C1=O ZINC000009042726 276879716 /nfs/dbraw/zinc/87/97/16/276879716.db2.gz BPWLZLMNMKZPLP-GQCTYLIASA-N -1 0 281.249 1.588 50 10 CDCARM CC(=O)N1[C@@H](c2ccccc2O)SC[C@@H]1C(=O)[O-] ZINC000004699239 278075362 /nfs/dbraw/zinc/07/53/62/278075362.db2.gz XTLWSNBJTINEQA-MWLCHTKSSA-N -1 0 267.306 1.439 50 10 CDCARM CCOC(=O)c1nc[n-]c1N=NN1C[C@H](C)O[C@@H](C)C1 ZINC000004115058 391330222 /nfs/dbraw/zinc/33/02/22/391330222.db2.gz RENUCHRPOFBGRK-PZECWHKWSA-N -1 0 281.316 1.694 50 10 CDCARM O=C([O-])CN1C(=O)/C(=C\c2ccccn2)SC1=S ZINC000006815946 170246154 /nfs/dbraw/zinc/24/61/54/170246154.db2.gz PXYWYJUEIRDSPY-VMPITWQZSA-N -1 0 280.330 1.367 50 10 CDCARM Cc1c(Cl)cccc1NC=C1C(=O)NC(=S)NC1=O ZINC000018137183 356468291 /nfs/dbraw/zinc/46/82/91/356468291.db2.gz BLPRMBAPGZRCIK-UHFFFAOYSA-N -1 0 295.751 1.475 50 10 CDCARM CN1C(=O)[N-]C(=O)C(=CCc2ccnc3ccccc23)C1=O ZINC000016183763 356814633 /nfs/dbraw/zinc/81/46/33/356814633.db2.gz KVJAMQUHRGCLJN-NGSBCVAZSA-N -1 0 295.298 1.644 50 10 CDCARM O=C([O-])CN1C(=O)/C(=C\c2ccccc2)SC1=S ZINC000000966834 304066477 /nfs/dbraw/zinc/06/64/77/304066477.db2.gz CMANXDDFFAZWJR-RMKNXTFCSA-N -1 0 279.342 1.972 50 10 CDCARM [NH3+][C@@H](c1c(O)ccc2ccccc21)P(=O)([O-])[O-] ZINC000002641625 375284657 /nfs/dbraw/zinc/28/46/57/375284657.db2.gz BSSKFJQSAIBILL-LLVKDONJSA-N -1 0 253.194 1.680 50 10 CDCARM CCCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(C)C2=O)cc1 ZINC000015723125 170675599 /nfs/dbraw/zinc/67/55/99/170675599.db2.gz RJYWGXCASXKURR-XFXZXTDPSA-N -1 0 288.303 1.567 50 10 CDCARM C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2cccn2C)SC1=S ZINC000005478595 295802071 /nfs/dbraw/zinc/80/20/71/295802071.db2.gz FKAZWCQRSJHSCC-AXDULGOBSA-N -1 0 296.373 1.699 50 10 CDCARM COc1ccc(N2CCN(C(=O)CCC(=O)[O-])CC2)cc1 ZINC000005127089 356050334 /nfs/dbraw/zinc/05/03/34/356050334.db2.gz AOEVOPREVSJPIE-UHFFFAOYSA-N -1 0 292.335 1.209 50 10 CDCARM CC(=O)NC(NC(C)=O)c1cc(Cl)cc(Cl)c1[O-] ZINC000012364224 356294816 /nfs/dbraw/zinc/29/48/16/356294816.db2.gz IOIMDKCZGCDYTL-UHFFFAOYSA-N -1 0 291.134 1.970 50 10 CDCARM O=C1c2ccccc2C(=O)c2c(O)cc([N+](=O)[O-])c([O-])c21 ZINC000019595278 356493347 /nfs/dbraw/zinc/49/33/47/356493347.db2.gz XFCZXCPTORHUIY-UHFFFAOYSA-N -1 0 285.211 1.781 50 10 CDCARM O=C([O-])[C@@H](Cc1ccc(O)cc1)N1C(=O)CSC1=S ZINC000004136086 304094240 /nfs/dbraw/zinc/09/42/40/304094240.db2.gz MJXXLOVNUUHQQM-SECBINFHSA-N -1 0 297.357 1.248 50 10 CDCARM O=C([O-])CN1C(=O)/C(=C/c2ccccc2O)SC1=S ZINC000001908251 377663682 /nfs/dbraw/zinc/66/36/82/377663682.db2.gz LCHVZYXQUJKPGJ-UITAMQMPSA-N -1 0 295.341 1.678 50 10 CDCARM O=C1[N-]C(=O)C(=Cc2ccc(OC[C@H]3CO3)cc2)C(=O)N1 ZINC000017196014 296354925 /nfs/dbraw/zinc/35/49/25/296354925.db2.gz CHCCDQFIZLCPOC-JTQLQIEISA-N -1 0 288.259 1.054 50 10 CDCARM CC(C)(C)C(=O)N[C@H](CC(=O)C(=O)C(C)(C)C)C(=O)[O-] ZINC000001782984 278293011 /nfs/dbraw/zinc/29/30/11/278293011.db2.gz AZUPHZWHZNREAN-MRVPVSSYSA-N -1 0 285.340 1.176 50 10 CDCARM CC(C)(C)N1C(=O)[N-]C(=O)/C(=C\c2ccco2)C1=O ZINC000017198041 326852444 /nfs/dbraw/zinc/85/24/44/326852444.db2.gz AUQLZMUEOIIWPH-VQHVLOKHSA-N -1 0 262.265 1.540 50 10 CDCARM Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1ccccc1O ZINC000100525350 358831839 /nfs/dbraw/zinc/83/18/39/358831839.db2.gz QZBXQRRHJUNDSU-MAEIDHKBSA-N -1 0 277.309 1.306 50 10 CDCARM CSc1[n-]n2c(nc(C)c(Cl)c2=O)c1C(N)=O ZINC000096319424 256889327 /nfs/dbraw/zinc/88/93/27/256889327.db2.gz UZASQTYHVWMWAA-UHFFFAOYSA-N -1 0 272.717 1.218 50 10 CDCARM COc1ccc(N(CC(=O)[O-])CC(=O)NCC2CC2)cc1 ZINC000034926477 171894479 /nfs/dbraw/zinc/89/44/79/171894479.db2.gz NEFMLINNVCBWIT-UHFFFAOYSA-N -1 0 292.335 1.112 50 10 CDCARM O=C1[N-]C(=O)C(=CNc2ccc(F)c(Cl)c2)C(=O)N1 ZINC000100423945 358830162 /nfs/dbraw/zinc/83/01/62/358830162.db2.gz AAMRJBBYZMAACP-UHFFFAOYSA-N -1 0 283.646 1.141 50 10 CDCARM Cn1cc(/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)cn1 ZINC000096855698 185117699 /nfs/dbraw/zinc/11/76/99/185117699.db2.gz DKQLAJCRHLUTQS-XBXARRHUSA-N -1 0 297.361 1.096 50 10 CDCARM Cc1cc(C)c(NC=C2C(=O)[N-]C(=O)NC2=O)c(C)c1 ZINC000006767752 291818658 /nfs/dbraw/zinc/81/86/58/291818658.db2.gz GVAVQNOQLNLQID-UHFFFAOYSA-N -1 0 273.292 1.274 50 10 CDCARM O=C1[N-]C(=O)C(=Cc2ccc(Cl)cc2)C(=O)N1 ZINC000003190173 280278697 /nfs/dbraw/zinc/27/86/97/280278697.db2.gz BGDCXSLVGJREMP-UHFFFAOYSA-N -1 0 250.641 1.089 50 10 CDCARM Cc1cc(=O)c2c(o1)-c1c(cc(O)c(O)c1C(=O)[O-])OC2 ZINC000000001165 301065938 /nfs/dbraw/zinc/06/59/38/301065938.db2.gz PKEPGKZPVDAVKI-UHFFFAOYSA-N -1 0 290.227 1.617 50 10 in-vitro CDCARM CCN1C(=O)/C(=C\c2ccc(C(=O)[O-])n2C)SC1=S ZINC000585136088 342215846 /nfs/dbraw/zinc/21/58/46/342215846.db2.gz PKPLDVOFMZBNOV-RMKNXTFCSA-N -1 0 296.373 1.944 50 10 CDCARM O=C1[N-]C(=O)C(=Cc2c(F)cccc2Cl)C(=O)N1 ZINC000003128776 355993998 /nfs/dbraw/zinc/99/39/98/355993998.db2.gz FOXOBSVKABALOK-UHFFFAOYSA-N -1 0 268.631 1.229 50 10 CDCARM C[C@]1(S(=O)(=O)[O-])CC(=O)c2ccccc2C1=O ZINC000001999509 355957349 /nfs/dbraw/zinc/95/73/49/355957349.db2.gz WIXFIQKTHUVFDI-NSHDSACASA-N -1 0 254.263 1.102 50 10 in-man CDCARM Cn1cccc1/C=C1/SC(=S)N(CC(=O)[O-])C1=O ZINC000013544223 356348885 /nfs/dbraw/zinc/34/88/85/356348885.db2.gz IBOYKJZQXPCKJL-VMPITWQZSA-N -1 0 282.346 1.311 50 10 CDCARM O=C1[N-]C(=O)C(=Cc2cnn(-c3ccccc3)c2)C(=O)N1 ZINC000017195012 363996368 /nfs/dbraw/zinc/99/63/68/363996368.db2.gz NNQYLMUDHRWSJQ-UHFFFAOYSA-N -1 0 282.259 1.462 50 10 CDCARM NC(=O)c1cccc2c1N[C@H](C(=O)[O-])[C@@H]1CC=C[C@H]21 ZINC000004030448 303348242 /nfs/dbraw/zinc/34/82/42/303348242.db2.gz SFECPFRNSUQPBG-GMEUVTARSA-N -1 0 258.277 1.324 50 10 CDCARM O=C([O-])[C@H]1CCCN1C1=NC(=O)/C(=C/c2ccco2)S1 ZINC000001399508 355935173 /nfs/dbraw/zinc/93/51/73/355935173.db2.gz HAUMQCSUBABHPJ-SBMLRHLQSA-N -1 0 292.316 1.799 50 10 CDCARM COc1ccc(O)c([C@H]2N[C@@H](C(=O)[O-])CS2)c1 ZINC000080350778 358094639 /nfs/dbraw/zinc/09/46/39/358094639.db2.gz XVSYUPSWEVHGMV-SCZZXKLOSA-N -1 0 255.295 1.189 50 10 CDCARM CCc1cc(=O)oc2c1ccc([O-])c2C[NH2+][C@H](C)C(=O)[O-] ZINC000004029106 375848531 /nfs/dbraw/zinc/84/85/31/375848531.db2.gz BUFZYEWLCDNHGI-MRVPVSSYSA-N -1 0 291.303 1.624 50 10 biogenic CDCARM COc1cccc(N=Nc2c(C)[n-]n(C(N)=S)c2=O)c1 ZINC000102837687 185793597 /nfs/dbraw/zinc/79/35/97/185793597.db2.gz IUROFTYKRUNOJP-SJHSGFPMSA-N -1 0 291.336 1.609 50 10 CDCARM Cc1cccc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)n1 ZINC000001163307 355929943 /nfs/dbraw/zinc/92/99/43/355929943.db2.gz ITSONCOOVPNOKP-WEVVVXLNSA-N -1 0 294.357 1.676 50 10 CDCARM O=C1[N-]C(=O)C(=Cc2cccc(Cl)c2)C(=O)N1 ZINC000002948222 355988599 /nfs/dbraw/zinc/98/85/99/355988599.db2.gz MGFPVSZRXPTMDW-UHFFFAOYSA-N -1 0 250.641 1.089 50 10 CDCARM C[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccccn2)SC1=S ZINC000005811378 298215805 /nfs/dbraw/zinc/21/58/05/298215805.db2.gz LHHWSRJMFMDZEY-TUOMEMKJSA-N -1 0 294.357 1.756 50 10 CDCARM O=C1[N-]N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(O)cc1 ZINC000016213477 284912193 /nfs/dbraw/zinc/91/21/93/284912193.db2.gz QAUFQKRVKNWAMX-ZROIWOOFSA-N -1 0 298.273 1.993 50 10 CDCARM COc1ccc(C=C2C(=O)[N-]C(=O)N(C)C2=O)cc1 ZINC000017044060 286266779 /nfs/dbraw/zinc/26/67/79/286266779.db2.gz MOPDARMMZSOLCB-JXMROGBWSA-N -1 0 260.249 1.627 50 10 CDCARM CN1C(=O)[N-]C(=O)/C(=C/c2cc(Cl)ccc2O)C1=O ZINC000019788199 277016137 /nfs/dbraw/zinc/01/61/37/277016137.db2.gz DKRSKBZKYFXSGQ-YVMONPNESA-N -1 0 280.667 1.137 50 10 CDCARM CCOc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1Cl ZINC000002967058 355988909 /nfs/dbraw/zinc/98/89/09/355988909.db2.gz LLDAONFKMJJCJM-UHFFFAOYSA-N -1 0 294.694 1.488 50 10 CDCARM O=C1[N-]C(=O)/C(=C/c2ccc(N3CCCCC3)cc2)N1 ZINC000004688445 357752476 /nfs/dbraw/zinc/75/24/76/357752476.db2.gz SMADEFCDVZIWCN-RAXLEYEMSA-N -1 0 271.320 1.857 50 10 CDCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1ccco1 ZINC000004852063 170030209 /nfs/dbraw/zinc/03/02/09/170030209.db2.gz KHURWRBJLNQVRP-XFXZXTDPSA-N -1 0 254.245 1.741 50 10 CDCARM COc1ccc(O)c([C@H]2N[C@H](C(=O)[O-])CS2)c1 ZINC000013726632 356354536 /nfs/dbraw/zinc/35/45/36/356354536.db2.gz XVSYUPSWEVHGMV-WPRPVWTQSA-N -1 0 255.295 1.189 50 10 CDCARM CC(C)CCCN1C(=O)[N-]C(=O)C(=S(C)C)C1=O ZINC000017246650 364005224 /nfs/dbraw/zinc/00/52/24/364005224.db2.gz RZCPGEXKALQMDX-UHFFFAOYSA-N -1 0 272.370 1.202 50 10 CDCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1cccc(O)c1 ZINC000004188222 375913298 /nfs/dbraw/zinc/91/32/98/375913298.db2.gz JFXARNDAJHAFJH-GXDHUFHOSA-N -1 0 280.283 1.854 50 10 CDCARM CC1(C)OC(=O)C(C=Nc2ccc(C(=O)[O-])cc2)C(=O)O1 ZINC000000091072 281399010 /nfs/dbraw/zinc/39/90/10/281399010.db2.gz RCIIQEVDBOZIBB-UHFFFAOYSA-N -1 0 291.259 1.517 50 10 CDCARM O=C([O-])CN1C(=O)/C(=C\c2ccc(O)cc2)SC1=S ZINC000001870825 304066493 /nfs/dbraw/zinc/06/64/93/304066493.db2.gz NDACOWBVQLGBIP-WEVVVXLNSA-N -1 0 295.341 1.678 50 10 CDCARM Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1ccc(F)cc1 ZINC000100525337 358831883 /nfs/dbraw/zinc/83/18/83/358831883.db2.gz QIAYRJDSJHMCCS-SOLLPLKKSA-N -1 0 279.300 1.740 50 10 CDCARM CS(C)=C1C(=O)[N-]C(=O)N(Cc2ccc(F)cc2)C1=O ZINC000013773820 286645644 /nfs/dbraw/zinc/64/56/44/286645644.db2.gz CZAJUMLCEPCHSC-UHFFFAOYSA-N -1 0 296.323 1.105 50 10 CDCARM O=C1[N-]C(=O)C(=CNc2ccccc2C(F)(F)F)C(=O)N1 ZINC000008995755 280278764 /nfs/dbraw/zinc/27/87/64/280278764.db2.gz KNSWIGXZRSXLHH-UHFFFAOYSA-N -1 0 299.208 1.367 50 10 CDCARM CC(C)COc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1 ZINC000004093700 375866622 /nfs/dbraw/zinc/86/66/22/375866622.db2.gz SXWHEVPTXUJYSJ-UHFFFAOYSA-N -1 0 288.303 1.471 50 10 CDCARM O=C1[N-]C(=O)C(=Cc2ccccc2OC(F)F)C(=O)N1 ZINC000006926883 170256152 /nfs/dbraw/zinc/25/61/52/170256152.db2.gz RSJLCNYBXOZWDM-UHFFFAOYSA-N -1 0 282.202 1.037 50 10 CDCARM NC1=NC(=O)C(=N[N-]c2ccc(F)cc2F)C(=O)N1 ZINC000008873028 170357782 /nfs/dbraw/zinc/35/77/82/170357782.db2.gz FMZMGLRALJAFFM-WUKNDPDISA-N -1 0 267.195 1.751 50 10 CDCARM C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccncc2)SC1=S ZINC000001772268 298215989 /nfs/dbraw/zinc/21/59/89/298215989.db2.gz FVENLSZXBOTKBB-WRDFDADTSA-N -1 0 294.357 1.756 50 10 CDCARM COC(=O)C1=C(C)NC(=O)/C1=C/c1ccc(C(=O)[O-])cc1 ZINC000033285691 290919348 /nfs/dbraw/zinc/91/93/48/290919348.db2.gz NJHMLOWAEDELEO-YRNVUSSQSA-N -1 0 287.271 1.345 50 10 CDCARM O=C([O-])CCc1nc2cc(Cl)ccc2oc1=O ZINC000000109748 355886672 /nfs/dbraw/zinc/88/66/72/355886672.db2.gz WCRDDKVERFEJQC-UHFFFAOYSA-N -1 0 253.641 1.859 50 10 CDCARM CN1C(=O)[N-]C(=O)/C(=C\c2ccc(N3CCCC3)cc2)C1=O ZINC000002847418 786233407 /nfs/dbraw/zinc/23/34/07/786233407.db2.gz VUEGETQIWGRMPQ-JLHYYAGUSA-N -1 0 299.330 1.378 50 10 CDCARM O=C(NCCCc1ccccn1)c1cccc(O)c1O ZINC000193142608 342470409 /nfs/dbraw/zinc/47/04/09/342470409.db2.gz REDSXYABKAONJZ-UHFFFAOYSA-N -1 0 272.304 1.855 50 10 CDCARM O=C1[N-]C(=O)C(=Cc2cccn2-c2ccccc2)C(=O)N1 ZINC000002982112 356120174 /nfs/dbraw/zinc/12/01/74/356120174.db2.gz VBSYQDPHMQTLPS-UHFFFAOYSA-N -1 0 281.271 1.227 50 10 CDCARM O=C1[N-]C(=O)C(=CNc2ccccc2Cl)C(=O)N1 ZINC000002557108 375216881 /nfs/dbraw/zinc/21/68/81/375216881.db2.gz GTCJMBMYACYNAP-UHFFFAOYSA-N -1 0 265.656 1.002 50 10 CDCARM CN(C)c1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1 ZINC000008969139 289404384 /nfs/dbraw/zinc/40/43/84/289404384.db2.gz NAPLVLRBYHFCJP-UHFFFAOYSA-N -1 0 259.265 1.342 50 10 CDCARM CCN1C(=O)/C(=C/c2ccc(C(=O)[O-])n2C)SC1=S ZINC000606445553 375826125 /nfs/dbraw/zinc/82/61/25/375826125.db2.gz PKPLDVOFMZBNOV-TWGQIWQCSA-N -1 0 296.373 1.944 50 10 CDCARM COc1ccc([N+](=O)[O-])cc1C=C1C(=O)[N-]C(=O)NC1=O ZINC000003024690 277938579 /nfs/dbraw/zinc/93/85/79/277938579.db2.gz VIDDOZHYRMISRL-UHFFFAOYSA-N -1 0 291.219 1.193 50 10 CDCARM COc1cccc([C@H]2N[C@@H](C(=O)[O-])CS2)c1O ZINC000003913375 356013157 /nfs/dbraw/zinc/01/31/57/356013157.db2.gz UONSFKQBHNZYMD-XCBNKYQSSA-N -1 0 255.295 1.189 50 10 CDCARM CN(C)c1ccc([C@H]2N[C@@H](C(=O)[O-])CS2)cc1 ZINC000000040757 169514395 /nfs/dbraw/zinc/51/43/95/169514395.db2.gz UVBBPRJLXWJSHK-MNOVXSKESA-N -1 0 252.339 1.541 50 10 CDCARM CC[C@H]([NH2+]Cc1c([O-])ccc2c(C)cc(=O)oc21)C(=O)[O-] ZINC000000124994 288050773 /nfs/dbraw/zinc/05/07/73/288050773.db2.gz FHFZRUJJGYWJPJ-NSHDSACASA-N -1 0 291.303 1.760 50 10 CDCARM Cc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(C)c1O ZINC000005757602 356060676 /nfs/dbraw/zinc/06/06/76/356060676.db2.gz MLAZPYOVCCWBCG-UHFFFAOYSA-N -1 0 260.249 1.599 50 10 CDCARM O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=Cc1ccc[nH]1 ZINC000036533469 358341058 /nfs/dbraw/zinc/34/10/58/358341058.db2.gz PKJZXZGSIFOFSD-XFXZXTDPSA-N -1 0 281.271 1.886 50 10 CDCARM CC(C)CCCN1C(=O)[N-]C(=O)/C(=C\c2ccc[nH]2)C1=O ZINC000100297919 358825721 /nfs/dbraw/zinc/82/57/21/358825721.db2.gz BFMNYGNNGHOTMY-FMIVXFBMSA-N -1 0 289.335 1.913 50 10 CDCARM COCc1[n-][nH]c(=O)c1C=Nc1ccc(F)cc1F ZINC000100334964 358828181 /nfs/dbraw/zinc/82/81/81/358828181.db2.gz RXUBSYXXKAOESS-YVMONPNESA-N -1 0 267.235 1.393 50 10 CDCARM O=C([O-])[C@H](Cc1ccc(O)cc1)N1C(=O)CSC1=S ZINC000004136081 304171181 /nfs/dbraw/zinc/17/11/81/304171181.db2.gz MJXXLOVNUUHQQM-VIFPVBQESA-N -1 0 297.357 1.248 50 10 CDCARM O=C1c2cc([O-])cc(O)c2C(=O)c2c(O)cc(CO)cc21 ZINC000005812872 285014513 /nfs/dbraw/zinc/01/45/13/285014513.db2.gz YQHZABGPIPECSQ-UHFFFAOYSA-N -1 0 286.239 1.071 50 10 endogenous,in-man CDCARM CN1C(=O)[C@H](N=Nc2cccc(C(=O)[O-])c2)N(C)C1=S ZINC000008417216 170335721 /nfs/dbraw/zinc/33/57/21/170335721.db2.gz PJUGQPBWDANCRJ-MAEIDHKBSA-N -1 0 292.320 1.483 50 10 CDCARM [NH3+][C@H](c1c(O)ccc2ccccc21)P(=O)([O-])[O-] ZINC000002641623 358496371 /nfs/dbraw/zinc/49/63/71/358496371.db2.gz BSSKFJQSAIBILL-NSHDSACASA-N -1 0 253.194 1.680 50 10 CDCARM O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)[O-] ZINC000003875554 356012001 /nfs/dbraw/zinc/01/20/01/356012001.db2.gz JAJIPIAHCFBEPI-UHFFFAOYSA-N -1 0 288.280 1.709 50 10 CDCARM CCN1C(=O)[N-]C(=O)/C(=C\c2cccs2)C1=O ZINC000000555374 357235338 /nfs/dbraw/zinc/23/53/38/357235338.db2.gz WMFGYGRELCXJCB-SOFGYWHQSA-N -1 0 250.279 1.230 50 10 CDCARM O=c1c2ccccc2c(=O)c1=Nc1ccccc1[O-] ZINC000000076754 296528896 /nfs/dbraw/zinc/52/88/96/296528896.db2.gz LEVUICRLFJDCDL-UHFFFAOYSA-N -1 0 251.241 1.374 50 10 CDCARM NC(=O)c1cccc2c1N[C@H](C(=O)[O-])[C@H]1CC=C[C@H]21 ZINC000004030447 303348141 /nfs/dbraw/zinc/34/81/41/303348141.db2.gz SFECPFRNSUQPBG-FDOIEUKUSA-N -1 0 258.277 1.324 50 10 CDCARM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1nn[nH]n1 ZINC000101297097 375929784 /nfs/dbraw/zinc/92/97/84/375929784.db2.gz VDRRHUMCFXXDIK-XFFZJAGNSA-N -1 0 283.295 1.227 50 10 CDCARM CCCCCCN1C(=O)[N-]C(=O)C(=CNC2CC2)C1=O ZINC000005929417 170156428 /nfs/dbraw/zinc/15/64/28/170156428.db2.gz VHUMSDUPATYNPF-LUAWRHEFSA-N -1 0 279.340 1.281 50 10 CDCARM O=C1NC(=S)NC(=O)C1=Cc1ccc([O-])c([N+](=O)[O-])c1 ZINC000019419585 356485014 /nfs/dbraw/zinc/48/50/14/356485014.db2.gz JKDXBXPULYPDTB-UHFFFAOYSA-N -1 0 293.260 1.055 50 10 CDCARM O=C1[N-]N(c2ccc(F)cc2)C(=O)/C1=C\c1ccccc1O ZINC000033309457 359318343 /nfs/dbraw/zinc/31/83/43/359318343.db2.gz PTLFPMPTGGNEIG-LCYFTJDESA-N -1 0 298.273 1.993 50 10 CDCARM O=C([N-]N1C(=O)CSC1=S)c1ccccc1F ZINC000001465897 361230817 /nfs/dbraw/zinc/23/08/17/361230817.db2.gz MNWVRJWMOZJGIM-UHFFFAOYSA-N -1 0 270.310 1.331 50 10 CDCARM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000022213412 171374473 /nfs/dbraw/zinc/37/44/73/171374473.db2.gz MVTWFXVAKOPKBF-MJBXVCDLSA-N -1 0 299.326 1.634 50 10 CDCARM O=C1c2ccc([O-])cc2C(=O)c2c(O)c(O)ccc21 ZINC000003870461 304720952 /nfs/dbraw/zinc/72/09/52/304720952.db2.gz WNHUAWNEKMITEW-UHFFFAOYSA-N -1 0 256.213 1.579 50 10 in-vitro CDCARM COC(=O)Cc1c(C)c2ccc(O)c(O)c2oc1=O ZINC000001237950 355931128 /nfs/dbraw/zinc/93/11/28/355931128.db2.gz IOAKZWFGCIGQCT-UHFFFAOYSA-N -1 0 264.233 1.228 50 10 biogenic CDCARM COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(C(=O)[O-])cc1 ZINC000000077211 355884077 /nfs/dbraw/zinc/88/40/77/355884077.db2.gz NJHMLOWAEDELEO-XFFZJAGNSA-N -1 0 287.271 1.345 50 10 CDCARM NC(=O)c1cc(S(=O)(=O)[N-]c2ccc(O)cc2)cs1 ZINC000006681487 170226015 /nfs/dbraw/zinc/22/60/15/170226015.db2.gz LWPIFWZDAOIWRO-UHFFFAOYSA-N -1 0 298.345 1.353 50 10 CDCARM Nc1ccc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000005729517 848538251 /nfs/dbraw/zinc/53/82/51/848538251.db2.gz SYYHOHLPOZBBJS-UHFFFAOYSA-N -1 0 293.304 1.978 50 10 CDCARM CC/C(C)=C1/C(=O)[N-]N(c2ccc(C(=O)OC)cc2)C1=O ZINC000033305586 358202839 /nfs/dbraw/zinc/20/28/39/358202839.db2.gz DFSLAGJYZPBBOV-XFXZXTDPSA-N -1 0 288.303 1.578 50 10 CDCARM Cn1c2nc(N=NNc3ccccc3)[n-]c2c(=O)n(C)c1=O ZINC000004785459 358362702 /nfs/dbraw/zinc/36/27/02/358362702.db2.gz UOSKNLBQJXHYMH-UHFFFAOYSA-N -1 0 299.294 1.071 50 10 CDCARM CN1C(=O)[C@H](N=Nc2cccc(C(=O)[O-])c2)N(C)C1=S ZINC000252624238 374169292 /nfs/dbraw/zinc/16/92/92/374169292.db2.gz PJUGQPBWDANCRJ-SECBINFHSA-N -1 0 292.320 1.483 50 10 CDCARM Cn1cccc1/C=C1\SC(=S)N(CC(=O)[O-])C1=O ZINC000005252977 170080142 /nfs/dbraw/zinc/08/01/42/170080142.db2.gz IBOYKJZQXPCKJL-YVMONPNESA-N -1 0 282.346 1.311 50 10 CDCARM Cc1nn(-c2ccccc2)cc1C=C1C(=O)[N-]C(=O)NC1=O ZINC000008734938 279183578 /nfs/dbraw/zinc/18/35/78/279183578.db2.gz HCXKKROGUMBCMH-UHFFFAOYSA-N -1 0 296.286 1.770 50 10 CDCARM CC1=C(C(=O)[O-])[C@H](c2ccc(N(C)C)cc2)NC(=O)N1 ZINC000012416486 356299616 /nfs/dbraw/zinc/29/96/16/356299616.db2.gz LRMTVJKFKKTEFV-LBPRGKRZSA-N -1 0 275.308 1.465 50 10 CDCARM O=c1cc(O)n(-c2cccc(Br)c2)[n-]1 ZINC000238026213 360210745 /nfs/dbraw/zinc/21/07/45/360210745.db2.gz CNLUWJLSTYJSTN-UHFFFAOYSA-N -1 0 255.071 1.217 50 10 CDCARM O=C([O-])CCN1C(=O)/C(=C/c2cccnc2)SC1=S ZINC000001788058 534492051 /nfs/dbraw/zinc/49/20/51/534492051.db2.gz BYYHOBWSKXJQCZ-TWGQIWQCSA-N -1 0 294.357 1.758 50 10 CDCARM COc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1OC ZINC000003850598 356010780 /nfs/dbraw/zinc/01/07/80/356010780.db2.gz ISWHPQMMRBTZOY-UHFFFAOYSA-N -1 0 276.248 1.294 50 10 biogenic CDCARM Cc1nnc(SCC(=O)c2ccc(O)c(O)c2)n1C ZINC000012427701 356299455 /nfs/dbraw/zinc/29/94/55/356299455.db2.gz ASQGHYLHXGWMPU-UHFFFAOYSA-N -1 0 279.321 1.510 50 10 CDCARM CC1=NN(c2nnn[n-]2)C(=O)C1=Cc1ccc(N(C)C)cc1 ZINC000005809577 391727778 /nfs/dbraw/zinc/72/77/78/391727778.db2.gz WKTYMGPGFMGXGG-XYOKQWHBSA-N -1 0 297.322 1.072 50 10 CDCARM COc1ccccc1/C=C/C=C1C(=O)[N-]C(=O)NC1=O ZINC000000343788 278045477 /nfs/dbraw/zinc/04/54/77/278045477.db2.gz FFPOAFGKCXHOSX-GQCTYLIASA-N -1 0 272.260 1.001 50 10 CDCARM CC(=O)N1[C@@H](C(=O)[O-])CS[C@H]1c1ccccc1O ZINC000004699242 278075029 /nfs/dbraw/zinc/07/50/29/278075029.db2.gz XTLWSNBJTINEQA-KOLCDFICSA-N -1 0 267.306 1.439 50 10 CDCARM O=Cc1cc([N+](=O)[O-])c([O-])c(O)c1Br ZINC000078496496 304724923 /nfs/dbraw/zinc/72/49/23/304724923.db2.gz RCCIQDAGHPKBOM-UHFFFAOYSA-N -1 0 262.015 1.581 50 10 CDCARM O=C([O-])CN1C(=O)/C(=C\c2ccccc2O)SC1=S ZINC000001298017 336185941 /nfs/dbraw/zinc/18/59/41/336185941.db2.gz LCHVZYXQUJKPGJ-WEVVVXLNSA-N -1 0 295.341 1.678 50 10 CDCARM COc1cccc([C@@H]2N[C@H](C(=O)[O-])CS2)c1O ZINC000003913372 356012995 /nfs/dbraw/zinc/01/29/95/356012995.db2.gz UONSFKQBHNZYMD-OIBJUYFYSA-N -1 0 255.295 1.189 50 10 CDCARM O=C([O-])[C@@H](c1ccccc1)N1C(=O)CSC1=S ZINC000001239121 304097303 /nfs/dbraw/zinc/09/73/03/304097303.db2.gz JTASFHVMJIUBAX-SECBINFHSA-N -1 0 267.331 1.673 50 10 CDCARM COc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)c(OC)c1 ZINC000008971722 170359975 /nfs/dbraw/zinc/35/99/75/170359975.db2.gz SFYWETOCPVIEPK-UHFFFAOYSA-N -1 0 276.248 1.294 50 10 CDCARM