smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S(=O)(C=C([O-])c1ccccc1)NC[C@H](O)CO ZINC000725376141 790820436 /nfs/dbraw/zinc/82/04/36/790820436.db2.gz RYGZMJZNEJYYNR-JTQLQIEISA-N -1 3 273.310 -0.858 50 0 CBAAHM CCS(=O)(=O)NC[C@@H](C)N1C[C@H]2[C@H](C(=O)[O-])[C@H]2C1 ZINC000823412674 790843788 /nfs/dbraw/zinc/84/37/88/790843788.db2.gz CRBFLFWBINTMKI-IMSYWVGJSA-N -1 3 276.358 -0.423 50 0 CBAAHM CN(C)CCN(CC(=O)[O-])C(=O)c1ccc(N)nc1 ZINC000823692192 790848713 /nfs/dbraw/zinc/84/87/13/790848713.db2.gz RTODMOCTZCLBLT-UHFFFAOYSA-N -1 3 266.301 -0.248 50 0 CBAAHM COC(=O)[C@H](O)C[N-]S(=O)(=O)Cc1ccccc1 ZINC000095980951 185052644 /nfs/dbraw/zinc/05/26/44/185052644.db2.gz QCYZZJHVLYUWQD-SNVBAGLBSA-N -1 3 273.310 -0.360 50 0 CBAAHM O=C(Nc1cnn([C@@H]2CCOC2)c1)c1cc(=O)[n-]c(=O)[nH]1 ZINC000096123176 185103079 /nfs/dbraw/zinc/10/30/79/185103079.db2.gz FVKDGLJSMXMXIZ-MRVPVSSYSA-N -1 3 291.267 -0.527 50 0 CBAAHM O=c1[n-]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1C(F)(F)F ZINC000000002219 351297954 /nfs/dbraw/zinc/29/79/54/351297954.db2.gz VSQQQLOSPVPRAZ-VQVTYTSYSA-N -1 3 296.201 -0.804 50 0 biogenic,in-vitro CBAAHM CC(C)C[C@@H](NC(=O)[C@@H](C)N)C(=O)NCC(=O)[O-] ZINC000001576050 351304053 /nfs/dbraw/zinc/30/40/53/351304053.db2.gz MNZHHDPWDWQJCQ-HTQZYQBOSA-N -1 3 259.306 -0.935 50 0 CBAAHM CSCC[C@H](N[C@@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000003035150 351311951 /nfs/dbraw/zinc/31/19/51/351311951.db2.gz VLAATOYJQDWNBL-SFYZADRCSA-N -1 3 267.372 -0.031 50 0 CBAAHM O=C(COC(=O)c1cc(=O)[n-]c(=O)[nH]1)N1CCCCC1 ZINC000003309037 351312824 /nfs/dbraw/zinc/31/28/24/351312824.db2.gz RFRXTJIOXUAHOF-UHFFFAOYSA-N -1 3 281.268 -0.768 50 0 CBAAHM O=S1(=O)CC[C@H](NCCNC(=S)[S-])C1 ZINC000003865796 351315318 /nfs/dbraw/zinc/31/53/18/351315318.db2.gz LFUNFJCDVVXHLV-LURJTMIESA-N -1 3 254.402 -0.433 50 0 CBAAHM NC(=O)C(=C[N-]C(=S)c1cccnc1)C(N)=O ZINC000013222066 351336227 /nfs/dbraw/zinc/33/62/27/351336227.db2.gz HZXPKSYOKRXIIZ-UHFFFAOYSA-N -1 3 250.283 -0.799 50 0 CBAAHM O=C([N-]N1C(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C1=O)c1ccncc1 ZINC000013143745 351336537 /nfs/dbraw/zinc/33/65/37/351336537.db2.gz NVCGMWMNCPYAHY-VLEAKVRGSA-N -1 3 285.259 -0.335 50 0 CBAAHM Cn1ncc(C(=O)[O-])c1C(=O)NC1CCN(C)CC1 ZINC000012357937 351332007 /nfs/dbraw/zinc/33/20/07/351332007.db2.gz BLIQIQSARAJHPA-UHFFFAOYSA-N -1 3 266.301 -0.058 50 0 CBAAHM CCOC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2[n-]c1=O ZINC000026423216 351365777 /nfs/dbraw/zinc/36/57/77/351365777.db2.gz ZMLHVHPGOLIAEF-UHFFFAOYSA-N -1 3 279.252 -0.898 50 0 CBAAHM COc1ccc(C(=O)N2CCNC(=O)C2)c([O-])c1 ZINC000019837722 351352000 /nfs/dbraw/zinc/35/20/00/351352000.db2.gz TZYQRBDDWUYNND-UHFFFAOYSA-N -1 3 250.254 -0.027 50 0 CBAAHM C[C@@H](Cn1cccn1)NC(=O)CC[C@H]1NC(=O)[N-]C1=O ZINC000042501488 351432597 /nfs/dbraw/zinc/43/25/97/351432597.db2.gz ZHTMBHWJBJNDOW-DTWKUNHWSA-N -1 3 279.300 -0.624 50 0 CBAAHM CC(C)NC(=O)CN1CCN([C@@H](C)C(=O)[O-])CC1 ZINC000051659439 351510680 /nfs/dbraw/zinc/51/06/80/351510680.db2.gz LDEBFXIQMLMNIH-JTQLQIEISA-N -1 3 257.334 -0.398 50 0 CBAAHM Cc1nc(C)c(CC(=O)NC[C@H]2COCCO2)c(=O)[n-]1 ZINC000048809516 351478836 /nfs/dbraw/zinc/47/88/36/351478836.db2.gz SCEHIIVWLIEXFN-JTQLQIEISA-N -1 3 281.312 -0.539 50 0 CBAAHM CCC[C@@H]1COCCN1C(=O)c1c[nH]c(=O)[n-]c1=O ZINC000067871485 351612155 /nfs/dbraw/zinc/61/21/55/351612155.db2.gz VPDIXZHRLGVPKR-MRVPVSSYSA-N -1 3 267.285 -0.296 50 0 CBAAHM CCOC(=O)CN1CCc2nc(N(C)C)[n-]c(=O)c2CC1 ZINC000065422542 351590158 /nfs/dbraw/zinc/59/01/58/351590158.db2.gz SKCOXTROSIYSIZ-UHFFFAOYSA-N -1 3 294.355 -0.200 50 0 CBAAHM CCn1cc(NC(=O)CC[C@H]2NC(=O)[N-]C2=O)cn1 ZINC000097729976 351779335 /nfs/dbraw/zinc/77/93/35/351779335.db2.gz ZXJNWDQGOWQNRI-MRVPVSSYSA-N -1 3 265.273 -0.170 50 0 CBAAHM Cc1cc(C[C@@H](C)NC(=O)c2cn(C)c(=O)[n-]c2=O)[nH]n1 ZINC000221341770 352241165 /nfs/dbraw/zinc/24/11/65/352241165.db2.gz ZOCYLLYVYKXVRQ-SSDOTTSWSA-N -1 3 291.311 -0.534 50 0 CBAAHM C[C@H](Cc1ccncc1)NC(=O)c1c[nH]c(=O)[n-]c1=O ZINC000215091757 352230215 /nfs/dbraw/zinc/23/02/15/352230215.db2.gz VSRTXBTZJCFPIP-MRVPVSSYSA-N -1 3 274.280 -0.181 50 0 CBAAHM CC1(CNC(=O)c2c[nH]c(=O)[n-]c2=O)CCOCC1 ZINC000216175697 352231238 /nfs/dbraw/zinc/23/12/38/352231238.db2.gz DMTACBZVWRPFPN-UHFFFAOYSA-N -1 3 267.285 -0.390 50 0 CBAAHM NC(=O)[C@@H]1CN(Cc2ccc(-c3nnn[n-]3)cc2)CCO1 ZINC000216155359 352231786 /nfs/dbraw/zinc/23/17/86/352231786.db2.gz GJTVDFZUGIFLQS-NSHDSACASA-N -1 3 288.311 -0.447 50 0 CBAAHM NC(=O)[C@@H]1CN(Cc2ccc(-c3nn[n-]n3)cc2)CCO1 ZINC000216155359 352231788 /nfs/dbraw/zinc/23/17/88/352231788.db2.gz GJTVDFZUGIFLQS-NSHDSACASA-N -1 3 288.311 -0.447 50 0 CBAAHM CN(C)C[C@H](O)c1cc2n(n1)CCCN(CC(=O)[O-])C2 ZINC000223629762 352242892 /nfs/dbraw/zinc/24/28/92/352242892.db2.gz NFNDCXRDGOOQKM-LBPRGKRZSA-N -1 3 282.344 -0.232 50 0 CBAAHM COc1ncccc1C(=O)N1CC(n2c([O-])coc2=O)C1 ZINC000225696122 352249137 /nfs/dbraw/zinc/24/91/37/352249137.db2.gz LRAAUMUPLSUZJQ-UHFFFAOYSA-N -1 3 291.263 -0.107 50 0 CBAAHM O=C(c1cc(=O)[n-]cn1)N1CCN(c2ncccn2)CC1 ZINC000244975055 352317947 /nfs/dbraw/zinc/31/79/47/352317947.db2.gz HZUQDRHLLZMUIB-UHFFFAOYSA-N -1 3 286.295 -0.065 50 0 CBAAHM C[C@@H]1CCCN1CC(=O)N(CCN(C)C)CC(=O)[O-] ZINC000237401768 352304200 /nfs/dbraw/zinc/30/42/00/352304200.db2.gz VQLJALFKNGJJGH-LLVKDONJSA-N -1 3 271.361 -0.055 50 0 CBAAHM O=C(N[C@H]1C[C@@H](c2cc(=O)[n-]cn2)C1)C1=NNC(=O)CC1 ZINC000253534931 352383379 /nfs/dbraw/zinc/38/33/79/352383379.db2.gz XJAOPPPPTHIACH-OCAPTIKFSA-N -1 3 289.295 -0.190 50 0 CBAAHM CO[C@H]1CN(C(C)C)C[C@@H]1NC(=O)c1c[nH]c(=O)[n-]c1=O ZINC000299756331 352728745 /nfs/dbraw/zinc/72/87/45/352728745.db2.gz GXEQGIKIRDORJQ-UWVGGRQHSA-N -1 3 296.327 -0.275 50 0 CBAAHM CC[C@@]1(O)CCCN(C(=O)CN2CC(=O)[N-]C2=O)C1 ZINC000584901883 355045750 /nfs/dbraw/zinc/04/57/50/355045750.db2.gz IUPBXQUUOKNIEI-GFCCVEGCSA-N -1 3 269.301 -0.698 50 0 CBAAHM CC(C)OCC(=O)NCCc1nc(N)cc(=O)[n-]1 ZINC000584889027 355042653 /nfs/dbraw/zinc/04/26/53/355042653.db2.gz SCGHKAPEJPSITA-UHFFFAOYSA-N -1 3 254.290 -0.152 50 0 CBAAHM COC(=O)c1cc([O-])cc(C(=O)NCC[C@@H](O)CO)c1 ZINC000584900133 355044958 /nfs/dbraw/zinc/04/49/58/355044958.db2.gz XEAKUUGSJQRHES-SNVBAGLBSA-N -1 3 283.280 -0.348 50 0 CBAAHM CNC(=O)N([O-])[C@H]1N(C)C(=O)N(CC(=O)OC)C1(C)C ZINC000000500910 372752909 /nfs/dbraw/zinc/75/29/09/372752909.db2.gz LGQWIEYPOWYGRN-MRVPVSSYSA-N -1 3 288.304 -0.338 50 0 CBAAHM CCCn1ccnc1CNC(=O)CN1CC(=O)[N-]C1=O ZINC000223048764 372874784 /nfs/dbraw/zinc/87/47/84/372874784.db2.gz JNEHUGWYDBYHOX-UHFFFAOYSA-N -1 3 279.300 -0.539 50 0 CBAAHM O=C([N-]c1nc[nH]n1)c1cc(N2CCOCC2)ncn1 ZINC000252485388 372898026 /nfs/dbraw/zinc/89/80/26/372898026.db2.gz GTCUKMYRCWLKLD-UHFFFAOYSA-N -1 3 275.272 -0.316 50 0 CBAAHM CO[C@H]1CN(C(C)C)C[C@@H]1NC(=O)c1c[n-]nn1 ZINC000299758110 286072974 /nfs/dbraw/zinc/07/29/74/286072974.db2.gz CDAGSRDCPTUBCI-UWVGGRQHSA-N -1 3 253.306 -0.358 50 0 CBAAHM CO[C@H]1CN(C(C)C)C[C@@H]1NC(=O)c1cn[n-]n1 ZINC000299758110 286072976 /nfs/dbraw/zinc/07/29/76/286072976.db2.gz CDAGSRDCPTUBCI-UWVGGRQHSA-N -1 3 253.306 -0.358 50 0 CBAAHM COc1ccc(N2C(=O)CS(=O)(=O)C=C2[O-])cc1 ZINC000006843813 286323767 /nfs/dbraw/zinc/32/37/67/286323767.db2.gz FMRJFWTYXQFGTK-UHFFFAOYSA-N -1 3 269.278 -0.017 50 0 CBAAHM O=C1[C@@H]2[C@H]3C[C@H]([C@H](O)[C@H]3O)[C@@H]2C(=O)N1c1ccccc1[O-] ZINC000005478045 170103253 /nfs/dbraw/zinc/10/32/53/170103253.db2.gz HQQDXKDIQWQEPU-ISNNVVIFSA-N -1 3 289.287 -0.131 50 0 CBAAHM COCCSc1nc2c(cnn2CCO)c(=O)[n-]1 ZINC000007417807 170283957 /nfs/dbraw/zinc/28/39/57/170283957.db2.gz FXTJSRWPAKDXSO-UHFFFAOYSA-N -1 3 270.314 -0.150 50 0 CBAAHM CN1c2ccccc2[C@](O)(c2sc(N)nc2[O-])C1=O ZINC000009481010 170378395 /nfs/dbraw/zinc/37/83/95/170378395.db2.gz TWYMGBBLAGNAOD-PELKAZGASA-N -1 3 277.305 -0.193 50 0 CBAAHM N[C@@H]1CS(=O)(=O)C[C@H]1[N-]C(=O)C(Cl)(Cl)Cl ZINC000036008901 411625240 /nfs/dbraw/zinc/62/52/40/411625240.db2.gz RNOCOHMWSWVQFQ-QWWZWVQMSA-N -1 3 295.575 -0.403 50 0 CBAAHM CN(CCn1nc2ccccn2c1=O)CC(=O)[O-] ZINC000035305376 172120005 /nfs/dbraw/zinc/12/00/05/172120005.db2.gz HGJONEMAIIESTI-UHFFFAOYSA-N -1 3 250.258 -0.488 50 0 CBAAHM CC(=O)Nc1ncc(S(=O)(=O)[N-]CCN(C)C)s1 ZINC000040456191 174267573 /nfs/dbraw/zinc/26/75/73/174267573.db2.gz RYXRYLPKDSRBIN-UHFFFAOYSA-N -1 3 292.386 -0.059 50 0 CBAAHM O=c1cc(CN2CCO[C@@H](C(F)(F)F)C2)[nH]c(=O)[n-]1 ZINC000071746712 176258983 /nfs/dbraw/zinc/25/89/83/176258983.db2.gz YVXPJINGGDYVQE-SSDOTTSWSA-N -1 3 279.218 -0.174 50 0 CBAAHM Nc1ccc(C(=O)N2CCc3c(nc[n-]c3=O)C2)cn1 ZINC000072129027 176321147 /nfs/dbraw/zinc/32/11/47/176321147.db2.gz LIXULEUKROYQAE-UHFFFAOYSA-N -1 3 271.280 -0.054 50 0 CBAAHM O=C(CN1CC(=O)[N-]C1=O)N1CC(c2ccncc2)C1 ZINC000072163663 176330786 /nfs/dbraw/zinc/33/07/86/176330786.db2.gz FYJAXZTULULSJC-UHFFFAOYSA-N -1 3 274.280 -0.441 50 0 CBAAHM O=C(NCc1c[nH]c(=O)[n-]c1=O)[C@H]1CCC[C@@H](O)C1 ZINC000222927731 544491782 /nfs/dbraw/zinc/49/17/82/544491782.db2.gz NHEWSBCNMMDMHN-IONNQARKSA-N -1 3 267.285 -0.770 50 0 CBAAHM COCc1cc(N2CCN(C)[C@H](C(=O)[O-])C2)ncn1 ZINC000106703428 419481160 /nfs/dbraw/zinc/48/11/60/419481160.db2.gz HBPJTQVLXMMWTG-JTQLQIEISA-N -1 3 266.301 -0.172 50 0 CBAAHM COC(=O)[C@H](O)C[N-]S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 ZINC000108150918 419482593 /nfs/dbraw/zinc/48/25/93/419482593.db2.gz UKFHQEPZZGJTRD-LPEHRKFASA-N -1 3 294.373 -0.667 50 0 CBAAHM O=C(CC[C@H]1NC(=O)[N-]C1=O)NCc1ccccn1 ZINC000047464690 419441201 /nfs/dbraw/zinc/44/12/01/419441201.db2.gz GKCNWLMRXQXHEX-SECBINFHSA-N -1 3 262.269 -0.314 50 0 CBAAHM CCNC(=O)CN(C)Cc1nc2c(cnn2C)c(=O)[n-]1 ZINC000049238429 419448165 /nfs/dbraw/zinc/44/81/65/419448165.db2.gz YVRKXURQKXMOIZ-UHFFFAOYSA-N -1 3 278.316 -0.363 50 0 CBAAHM O=C1[N-]C(=O)[C@]2(CCCN(S(=O)(=O)c3ccoc3)C2)N1 ZINC000671684759 544831391 /nfs/dbraw/zinc/83/13/91/544831391.db2.gz AIPIGGUIDIYAAU-LLVKDONJSA-N -1 3 299.308 -0.358 50 0 CBAAHM C[C@@H]1CCC[N@H+](Cc2c(=O)[n-]c(=O)[nH]c2C(=O)[O-])C1 ZINC000001424610 533691143 /nfs/dbraw/zinc/69/11/43/533691143.db2.gz BGNDXNHCNARXHQ-SSDOTTSWSA-N -1 3 267.285 -0.007 50 0 CBAAHM C[C@@H]1CCC[N@@H+](Cc2c(=O)[n-]c(=O)[nH]c2C(=O)[O-])C1 ZINC000001424610 533691155 /nfs/dbraw/zinc/69/11/55/533691155.db2.gz BGNDXNHCNARXHQ-SSDOTTSWSA-N -1 3 267.285 -0.007 50 0 CBAAHM C[C@H](O)C(=O)N1CCc2c(nc(N(C)C)[n-]c2=O)C1 ZINC000072158534 290066912 /nfs/dbraw/zinc/06/69/12/290066912.db2.gz QRYADZPCOFYZMM-ZETCQYMHSA-N -1 3 266.301 -0.899 50 0 CBAAHM CC(C(=O)N1CCCC[C@@H]1C(=O)[O-])S(C)(=O)=O ZINC000135172578 298020341 /nfs/dbraw/zinc/02/03/41/298020341.db2.gz OUSDAXIDOJRHRK-HTQZYQBOSA-N -1 3 263.315 -0.115 50 0 CBAAHM O=C(N[C@H]1CNCC[C@H]1O)c1ccc([O-])c(F)c1 ZINC000534665508 328344966 /nfs/dbraw/zinc/34/49/66/328344966.db2.gz CFJBAEDZGPDWLP-GXSJLCMTSA-N -1 3 254.261 -0.016 50 0 CBAAHM CC(C)(C)N1CCN(C(=O)CC[C@H]2NC(=O)[N-]C2=O)CC1 ZINC000097915194 526286675 /nfs/dbraw/zinc/28/66/75/526286675.db2.gz ITJFZFDEAGXRCX-SNVBAGLBSA-N -1 3 296.371 -0.083 50 0 CBAAHM CC1(C)CNC(=O)[C@@H]1[N-]S(=O)(=O)C[C@@H]1CCCO1 ZINC000585094135 570392148 /nfs/dbraw/zinc/39/21/48/570392148.db2.gz GVVOTRKMEGXIOF-IUCAKERBSA-N -1 3 276.358 -0.391 50 0 CBAAHM Cc1cc(CS(=O)(=O)[N-][C@H]2C(=O)NCC2(C)C)no1 ZINC000585094266 570392141 /nfs/dbraw/zinc/39/21/41/570392141.db2.gz YNLHNYFHEXBDFL-VIFPVBQESA-N -1 3 287.341 -0.073 50 0 CBAAHM CC1(C)CNC(=O)[C@H]1[N-]S(=O)(=O)C[C@H]1CCCO1 ZINC000585094136 570392303 /nfs/dbraw/zinc/39/23/03/570392303.db2.gz GVVOTRKMEGXIOF-RKDXNWHRSA-N -1 3 276.358 -0.391 50 0 CBAAHM Cc1noc(C)c1S(=O)(=O)[N-]CCc1ncnn1C ZINC000088783173 656053892 /nfs/dbraw/zinc/05/38/92/656053892.db2.gz HSHXKQSDPUHGFZ-UHFFFAOYSA-N -1 3 285.329 -0.059 50 0 CBAAHM CC(C)[C@H](NC(=O)c1cn[n-]n1)C(=O)N1CCOCC1 ZINC000175734561 656086943 /nfs/dbraw/zinc/08/69/43/656086943.db2.gz SQJVPTFUXDSWDX-JTQLQIEISA-N -1 3 281.316 -0.582 50 0 CBAAHM O=S(=O)(C=C([O-])c1ccccc1)NC[C@@H](O)CO ZINC000725376147 790819823 /nfs/dbraw/zinc/81/98/23/790819823.db2.gz RYGZMJZNEJYYNR-SNVBAGLBSA-N -1 3 273.310 -0.858 50 0 CBAAHM O=C(CC[C@@H]1NC(=O)[N-]C1=O)NCCCCn1ccnc1 ZINC000097915197 230387607 /nfs/dbraw/zinc/38/76/07/230387607.db2.gz ITJAMLJEEVOURB-JTQLQIEISA-N -1 3 293.327 -0.232 50 0 CBAAHM Cc1nn(C)c(C)c1[C@@H](C)NC(=O)C[C@H]1NC(=O)[N-]C1=O ZINC000097985448 230388762 /nfs/dbraw/zinc/38/87/62/230388762.db2.gz QZNILDRRYHYOND-HZGVNTEJSA-N -1 3 293.327 -0.188 50 0 CBAAHM Nc1nc([O-])c([C@]2(O)C(=O)Nc3ccccc32)s1 ZINC000096834552 185116053 /nfs/dbraw/zinc/11/60/53/185116053.db2.gz VDRMAROPOXATEN-HQJQHLMTSA-N -1 3 263.278 -0.217 50 0 CBAAHM O=C(CC[C@@H]1NC(=O)[N-]C1=O)NCCc1ccncc1 ZINC000091859155 180275825 /nfs/dbraw/zinc/27/58/25/180275825.db2.gz CHYVUKXNNSHSTP-JTQLQIEISA-N -1 3 276.296 -0.272 50 0 CBAAHM CC(C)C[C@@H](NC(=O)[C@H](C)N)C(=O)NCC(=O)[O-] ZINC000001576052 351303901 /nfs/dbraw/zinc/30/39/01/351303901.db2.gz MNZHHDPWDWQJCQ-JGVFFNPUSA-N -1 3 259.306 -0.935 50 0 CBAAHM CC1CCN(C(=O)COC(=O)c2cc(=O)[n-]c(=O)[nH]2)CC1 ZINC000003303246 351312606 /nfs/dbraw/zinc/31/26/06/351312606.db2.gz HANXCHGKCVXKJE-UHFFFAOYSA-N -1 3 295.295 -0.522 50 0 CBAAHM Cc1nc(S(=O)(=O)[N-][C@@H]2CCS(=O)(=O)C2)cn1C ZINC000004302168 351317529 /nfs/dbraw/zinc/31/75/29/351317529.db2.gz GLKNVOBMBAXNLP-MRVPVSSYSA-N -1 3 293.370 -0.806 50 0 CBAAHM CSCC[C@H](N[C@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000004298571 351317981 /nfs/dbraw/zinc/31/79/81/351317981.db2.gz VLAATOYJQDWNBL-YUMQZZPRSA-N -1 3 267.372 -0.031 50 0 CBAAHM Cn1c2[n-]c(=O)n(Cc3ccncc3)c2c(=O)n(C)c1=O ZINC000010337303 351328800 /nfs/dbraw/zinc/32/88/00/351328800.db2.gz INGVCFDYAKSTFM-UHFFFAOYSA-N -1 3 287.279 -0.830 50 0 CBAAHM O=C1[C@@H]2[C@H]3C[C@@H]([C@H]2C(=O)N1c1ccccc1[O-])[C@H](O)[C@H]3O ZINC000013804113 351337399 /nfs/dbraw/zinc/33/73/99/351337399.db2.gz HQQDXKDIQWQEPU-WELKYAGFSA-N -1 3 289.287 -0.131 50 0 CBAAHM CCN1CCN(c2nc(C)c(CCO)c(=O)[n-]2)CC1 ZINC000013639780 351337757 /nfs/dbraw/zinc/33/77/57/351337757.db2.gz QSYFPMMORPORPL-UHFFFAOYSA-N -1 3 266.345 -0.245 50 0 CBAAHM CN(C)CCNC(=O)c1c([O-])nc2sccn2c1=O ZINC000016690019 351345589 /nfs/dbraw/zinc/34/55/89/351345589.db2.gz CHECSWZKQMUNAJ-UHFFFAOYSA-N -1 3 282.325 -0.247 50 0 CBAAHM CNC(=O)NC(=O)[C@H](C)Sc1nc2nncc-2c(O)[n-]1 ZINC000024747082 351361692 /nfs/dbraw/zinc/36/16/92/351361692.db2.gz MWUZRDRYYOYSDU-BYPYZUCNSA-N -1 3 296.312 -0.005 50 0 CBAAHM CNC(=O)NC(=O)[C@H](C)Sc1nc2[nH]ncc2c(=O)[n-]1 ZINC000024747082 351361697 /nfs/dbraw/zinc/36/16/97/351361697.db2.gz MWUZRDRYYOYSDU-BYPYZUCNSA-N -1 3 296.312 -0.005 50 0 CBAAHM CCC[C@@H]1COCCN1C(=O)CN1CC(=O)[N-]C1=O ZINC000067786085 351610687 /nfs/dbraw/zinc/61/06/87/351610687.db2.gz BCHGWLPYAORQCN-SECBINFHSA-N -1 3 269.301 -0.434 50 0 CBAAHM COC(=O)c1sccc1S(=O)(=O)[N-][C@H](C)C(N)=O ZINC000058264771 351558243 /nfs/dbraw/zinc/55/82/43/351558243.db2.gz ASHKEDWKHCJQTA-RXMQYKEDSA-N -1 3 292.338 -0.313 50 0 CBAAHM Cc1noc2ncnc(NCc3c[nH]c(=O)[n-]c3=O)c12 ZINC000095354147 351769994 /nfs/dbraw/zinc/76/99/94/351769994.db2.gz GBSDVGCJSAZNRI-UHFFFAOYSA-N -1 3 274.240 -0.085 50 0 CBAAHM C[C@H]1CCCCN1C1CN(C(=O)c2c[nH]c(=O)[n-]c2=O)C1 ZINC000095390125 351770874 /nfs/dbraw/zinc/77/08/74/351770874.db2.gz UBWRMRCUKMCPDQ-VIFPVBQESA-N -1 3 292.339 -0.238 50 0 CBAAHM Cc1nonc1C([O-])=C1[C@H]2[C@@H]1C(=O)[C@@H]1OC[C@H]2O1 ZINC000169680175 351996530 /nfs/dbraw/zinc/99/65/30/351996530.db2.gz HSBUKHMBCOZJGR-LSZCWCNSSA-N -1 3 250.210 -0.253 50 0 CBAAHM Cn1ccnc1CN(C(=O)c1cc(=O)[n-]c(=O)[nH]1)C1CC1 ZINC000216451679 352231709 /nfs/dbraw/zinc/23/17/09/352231709.db2.gz YCHSOCBOXOTOPA-UHFFFAOYSA-N -1 3 289.295 -0.399 50 0 CBAAHM Nc1nc(N2CCN(C(=O)c3ccoc3)CC2)cc(=O)[n-]1 ZINC000223624308 352242598 /nfs/dbraw/zinc/24/25/98/352242598.db2.gz FTSGNGXEBINPOE-UHFFFAOYSA-N -1 3 289.295 -0.093 50 0 CBAAHM O=S(=O)([N-]c1cnc2ccnn2c1)N1CCOCC1 ZINC000225576672 352248703 /nfs/dbraw/zinc/24/87/03/352248703.db2.gz VIYIFWBGLXLKGJ-UHFFFAOYSA-N -1 3 283.313 -0.282 50 0 CBAAHM O=C(N1CC[C@H](n2c([O-])coc2=O)C1)N1CCNC1=O ZINC000225703005 352249243 /nfs/dbraw/zinc/24/92/43/352249243.db2.gz OXPVZSQNMPPZLK-ZETCQYMHSA-N -1 3 282.256 -0.815 50 0 CBAAHM O=C(NCc1nc(-c2ccc[nH]c2=O)no1)c1c[n-]nn1 ZINC000225804855 352250167 /nfs/dbraw/zinc/25/01/67/352250167.db2.gz PKGVCATZRGTCDQ-UHFFFAOYSA-N -1 3 287.239 -0.527 50 0 CBAAHM O=C(NCc1nc(-c2ccc[nH]c2=O)no1)c1cnn[n-]1 ZINC000225804855 352250169 /nfs/dbraw/zinc/25/01/69/352250169.db2.gz PKGVCATZRGTCDQ-UHFFFAOYSA-N -1 3 287.239 -0.527 50 0 CBAAHM O=C(NCc1nc(-c2ccc[nH]c2=O)no1)c1cn[n-]n1 ZINC000225804855 352250171 /nfs/dbraw/zinc/25/01/71/352250171.db2.gz PKGVCATZRGTCDQ-UHFFFAOYSA-N -1 3 287.239 -0.527 50 0 CBAAHM CN(CC(=O)[O-])[C@H]1CN(C(=O)Cc2ccsc2)C[C@H]1O ZINC000240786143 352316107 /nfs/dbraw/zinc/31/61/07/352316107.db2.gz IAVSJGHOHBTKCU-WDEREUQCSA-N -1 3 298.364 -0.121 50 0 CBAAHM Cn1cc([C@@H](NC(=O)c2c[n-]nn2)[C@H]2C[C@@H](O)C2)cn1 ZINC000240825095 352316154 /nfs/dbraw/zinc/31/61/54/352316154.db2.gz QMSVQEKBSODVPW-NMLBEHRDSA-N -1 3 276.300 -0.220 50 0 CBAAHM Cn1cc([C@@H](NC(=O)c2cnn[n-]2)[C@H]2C[C@@H](O)C2)cn1 ZINC000240825095 352316157 /nfs/dbraw/zinc/31/61/57/352316157.db2.gz QMSVQEKBSODVPW-NMLBEHRDSA-N -1 3 276.300 -0.220 50 0 CBAAHM Cn1cc([C@@H](NC(=O)c2cn[n-]n2)[C@H]2C[C@@H](O)C2)cn1 ZINC000240825095 352316158 /nfs/dbraw/zinc/31/61/58/352316158.db2.gz QMSVQEKBSODVPW-NMLBEHRDSA-N -1 3 276.300 -0.220 50 0 CBAAHM Cc1cnc(C(=O)N2CC(n3c([O-])coc3=O)C2)cn1 ZINC000252533217 352378117 /nfs/dbraw/zinc/37/81/17/352378117.db2.gz GGKYPLNCVHSNJX-UHFFFAOYSA-N -1 3 276.252 -0.412 50 0 CBAAHM CS(=O)(=O)NC[C@H]1CCC[C@@H]1NC(=O)c1c[n-]nn1 ZINC000333977619 353015630 /nfs/dbraw/zinc/01/56/30/353015630.db2.gz DDWXGYSZAXIUNG-SFYZADRCSA-N -1 3 287.345 -0.748 50 0 CBAAHM CS(=O)(=O)NC[C@H]1CCC[C@@H]1NC(=O)c1cnn[n-]1 ZINC000333977619 353015631 /nfs/dbraw/zinc/01/56/31/353015631.db2.gz DDWXGYSZAXIUNG-SFYZADRCSA-N -1 3 287.345 -0.748 50 0 CBAAHM CS(=O)(=O)NC[C@H]1CCC[C@@H]1NC(=O)c1cn[n-]n1 ZINC000333977619 353015632 /nfs/dbraw/zinc/01/56/32/353015632.db2.gz DDWXGYSZAXIUNG-SFYZADRCSA-N -1 3 287.345 -0.748 50 0 CBAAHM O=C(NCCn1c([O-])coc1=O)c1cscn1 ZINC000575617585 354937774 /nfs/dbraw/zinc/93/77/74/354937774.db2.gz XNNXZDGWJKIARF-UHFFFAOYSA-N -1 3 255.255 -0.148 50 0 CBAAHM CCNC(=O)N1CCC(NC(=O)c2cncc(=O)[n-]2)CC1 ZINC000584885316 355041625 /nfs/dbraw/zinc/04/16/25/355041625.db2.gz UOTRJDUXDDGQQQ-UHFFFAOYSA-N -1 3 293.327 -0.306 50 0 CBAAHM O=C(c1cncc([O-])c1)N1CCN(Cc2nc[nH]n2)CC1 ZINC000584893844 355043708 /nfs/dbraw/zinc/04/37/08/355043708.db2.gz YYLGHZLYBVVRRC-UHFFFAOYSA-N -1 3 288.311 -0.137 50 0 CBAAHM O=C(c1cncc([O-])c1)N1CCN(Cc2nnc[nH]2)CC1 ZINC000584893844 355043716 /nfs/dbraw/zinc/04/37/16/355043716.db2.gz YYLGHZLYBVVRRC-UHFFFAOYSA-N -1 3 288.311 -0.137 50 0 CBAAHM O=C([O-])[C@@H]1CNCCN(C(=O)C2(O)CCCCC2)C1 ZINC000097773009 304133621 /nfs/dbraw/zinc/13/36/21/304133621.db2.gz RYMXEJNBJRWHSX-SNVBAGLBSA-N -1 3 270.329 -0.186 50 0 CBAAHM O=C(NCc1nc(-c2cc[nH]c(=O)c2)no1)c1c[n-]nn1 ZINC000238922339 220237857 /nfs/dbraw/zinc/23/78/57/220237857.db2.gz UDYUIEFWCIMNIK-UHFFFAOYSA-N -1 3 287.239 -0.115 50 0 CBAAHM O=C(NCc1nc(-c2cc[nH]c(=O)c2)no1)c1cnn[n-]1 ZINC000238922339 220237863 /nfs/dbraw/zinc/23/78/63/220237863.db2.gz UDYUIEFWCIMNIK-UHFFFAOYSA-N -1 3 287.239 -0.115 50 0 CBAAHM O=C(NCc1nc(-c2cc[nH]c(=O)c2)no1)c1cn[n-]n1 ZINC000238922339 220237870 /nfs/dbraw/zinc/23/78/70/220237870.db2.gz UDYUIEFWCIMNIK-UHFFFAOYSA-N -1 3 287.239 -0.115 50 0 CBAAHM O=C(COC(=O)c1cc(=O)[n-]c(=O)[nH]1)N1CCCCCC1 ZINC000005788172 170140264 /nfs/dbraw/zinc/14/02/64/170140264.db2.gz MWLQMDZZEFLMLY-UHFFFAOYSA-N -1 3 295.295 -0.377 50 0 CBAAHM CC(C)CCn1c(=O)[n-]c2c1c(=O)n(C)c(=O)n2C ZINC000005832681 170144868 /nfs/dbraw/zinc/14/48/68/170144868.db2.gz WQZVVNYFSCZQAG-UHFFFAOYSA-N -1 3 266.301 -0.227 50 0 CBAAHM O=c1cc(Cn2ncc(Cl)c(Cl)c2=O)[nH]c(=O)[n-]1 ZINC000007780075 170302057 /nfs/dbraw/zinc/30/20/57/170302057.db2.gz ZIYYGYBFDLZLKS-UHFFFAOYSA-N -1 3 289.078 -0.025 50 0 CBAAHM N[C@H]1CS(=O)(=O)C[C@@H]1[N-]C(=O)C(Cl)(Cl)Cl ZINC000036008904 411624693 /nfs/dbraw/zinc/62/46/93/411624693.db2.gz RNOCOHMWSWVQFQ-IMJSIDKUSA-N -1 3 295.575 -0.403 50 0 CBAAHM COc1ccc(C(=O)NCCNS(C)(=O)=O)c([O-])c1 ZINC000035207787 172052713 /nfs/dbraw/zinc/05/27/13/172052713.db2.gz MWDSPGLPQJPLNH-UHFFFAOYSA-N -1 3 288.325 -0.320 50 0 CBAAHM O=C([O-])CCN1CCN(CCN2CCOCC2)CC1 ZINC000035687311 172355392 /nfs/dbraw/zinc/35/53/92/172355392.db2.gz AZVXCVKANMODJH-UHFFFAOYSA-N -1 3 271.361 -0.589 50 0 CBAAHM Cn1c(=O)ccn(CC(=O)Nc2ncccc2[O-])c1=O ZINC000046670040 175398320 /nfs/dbraw/zinc/39/83/20/175398320.db2.gz KIIUHWCCMWMHSH-UHFFFAOYSA-N -1 3 276.252 -0.714 50 0 CBAAHM CC[C@H]1COCCN1C(=O)Cc1c[nH]c(=O)[n-]c1=O ZINC000077519211 177277711 /nfs/dbraw/zinc/27/77/11/177277711.db2.gz HCEHRJBSKHTVBG-VIFPVBQESA-N -1 3 267.285 -0.757 50 0 CBAAHM CCOCCCNC(=O)Nc1c[nH]c(=O)[n-]c1=O ZINC000020945700 544417081 /nfs/dbraw/zinc/41/70/81/544417081.db2.gz JZRCQGJXLGYAIK-UHFFFAOYSA-N -1 3 256.262 -0.389 50 0 CBAAHM Nc1nc([O-])c([C@]2(O)C(=O)Nc3ccc(F)cc32)s1 ZINC000102731320 419479806 /nfs/dbraw/zinc/47/98/06/419479806.db2.gz KRLMUUNNUDFOJZ-CPCISQLKSA-N -1 3 281.268 -0.078 50 0 CBAAHM COC(=O)[C@H](O)C[N-]S(=O)(=O)N1C[C@H](C)C[C@H](C)C1 ZINC000108150923 419484070 /nfs/dbraw/zinc/48/40/70/419484070.db2.gz UKFHQEPZZGJTRD-KXUCPTDWSA-N -1 3 294.373 -0.667 50 0 CBAAHM Cc1cc(N(CCN(C)C)CC(=O)[O-])nc(N)n1 ZINC000534646058 420411123 /nfs/dbraw/zinc/41/11/23/420411123.db2.gz ZEQOSDDLIMJDEM-UHFFFAOYSA-N -1 3 253.306 -0.180 50 0 CBAAHM COc1ccc(-n2c(N)c(C=O)c([O-])nc2=O)cc1 ZINC000008733320 277398225 /nfs/dbraw/zinc/39/82/25/277398225.db2.gz LFYCBSWYPMZDKU-UHFFFAOYSA-N -1 3 261.237 -0.071 50 0 CBAAHM COc1ccc(-n2c(N)c(C=O)c(=O)[n-]c2=O)cc1 ZINC000008733320 277398228 /nfs/dbraw/zinc/39/82/28/277398228.db2.gz LFYCBSWYPMZDKU-UHFFFAOYSA-N -1 3 261.237 -0.071 50 0 CBAAHM O=c1[n-]c2cc3c(cc2[nH]c1=O)=N[C@H]1C=CC=C[C@@H]1N=3 ZINC000005886200 280387106 /nfs/dbraw/zinc/38/71/06/280387106.db2.gz XOQWFTQQNQEZKQ-YUMQZZPRSA-N -1 3 266.260 -0.668 50 0 CBAAHM CN1CCC(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)[O-])[C@@H]4C2=O)CC1 ZINC000003882703 289883309 /nfs/dbraw/zinc/88/33/09/289883309.db2.gz GTZSZTZSWUSZPY-NWJSVONSSA-N -1 3 292.335 -0.053 50 0 CBAAHM Cc1nn(C)c(C)c1[C@H](C)NC(=O)C[C@@H]1NC(=O)[N-]C1=O ZINC000097985451 534822528 /nfs/dbraw/zinc/82/25/28/534822528.db2.gz QZNILDRRYHYOND-RCOVLWMOSA-N -1 3 293.327 -0.188 50 0 CBAAHM CC1(C)CNC(=O)[C@H]1[N-]S(=O)(=O)C[C@@H]1CCOC1 ZINC000585094148 570392257 /nfs/dbraw/zinc/39/22/57/570392257.db2.gz IPFNSDBHIZHTRF-RKDXNWHRSA-N -1 3 276.358 -0.533 50 0 CBAAHM CC1(C)CNC(=O)[C@@H]1[N-]S(=O)(=O)C[C@H]1CCCO1 ZINC000585094133 570392335 /nfs/dbraw/zinc/39/23/35/570392335.db2.gz GVVOTRKMEGXIOF-BDAKNGLRSA-N -1 3 276.358 -0.391 50 0 CBAAHM CC[C@@H](C)[C@H](NC(=O)[C@H](N)Cc1c[nH]cn1)C(=O)[O-] ZINC000006024680 574412663 /nfs/dbraw/zinc/41/26/63/574412663.db2.gz IDXZDKMBEXLFMB-QNSHHTMESA-N -1 3 268.317 -0.105 50 0 endogenous,in-man CBAAHM CC[C@@H](C)[C@H](NC(=O)[C@H](N)Cc1cnc[nH]1)C(=O)[O-] ZINC000006024680 574412664 /nfs/dbraw/zinc/41/26/64/574412664.db2.gz IDXZDKMBEXLFMB-QNSHHTMESA-N -1 3 268.317 -0.105 50 0 endogenous,in-man CBAAHM CC[C@@H](C)NC(=O)CN1CCN([C@H](C)C(=O)[O-])CC1 ZINC000051659446 597073350 /nfs/dbraw/zinc/07/33/50/597073350.db2.gz MYLRDEWZDCUIEC-GHMZBOCLSA-N -1 3 271.361 -0.008 50 0 CBAAHM C[C@@H](CN1CCN(C)CC1)NCc1n[nH]c(=O)[n-]1 ZINC000821271059 790830869 /nfs/dbraw/zinc/83/08/69/790830869.db2.gz KYKHWPZUWOWKSO-VIFPVBQESA-N -1 3 254.338 -0.764 50 0 CBAAHM C[C@@H](CO)[N-]S(=O)(=O)c1n[nH]c2ncccc21 ZINC000952884157 790934935 /nfs/dbraw/zinc/93/49/35/790934935.db2.gz ULOHDQSXYIFWBU-LURJTMIESA-N -1 3 256.287 -0.383 50 0 CBAAHM COCCn1cc(NC(=O)CC[C@H]2NC(=O)[N-]C2=O)cn1 ZINC000097915070 230387750 /nfs/dbraw/zinc/38/77/50/230387750.db2.gz XRIPZEUHIISJLT-SECBINFHSA-N -1 3 295.299 -0.544 50 0 CBAAHM Nc1nc([O-])c([C@@]2(O)C(=O)Nc3ccccc32)s1 ZINC000096834553 185115633 /nfs/dbraw/zinc/11/56/33/185115633.db2.gz VDRMAROPOXATEN-RDDDGLTNSA-N -1 3 263.278 -0.217 50 0 CBAAHM O=C([O-])[C@H]1CNCCN(C(=O)C2(Cn3cccn3)CC2)C1 ZINC000097076413 185522304 /nfs/dbraw/zinc/52/23/04/185522304.db2.gz YQRQYKMPRKEIHC-NSHDSACASA-N -1 3 292.339 -0.204 50 0 CBAAHM Nc1nnc2[nH]c(=O)c(C=C([O-])c3ccccc3)nn12 ZINC000000390600 351299954 /nfs/dbraw/zinc/29/99/54/351299954.db2.gz KQQDNTZQULIFMB-UHFFFAOYSA-N -1 3 270.252 -0.180 50 0 CBAAHM Cc1cc(C)nc(N=C2NC([O-])=C[C@H]3C(=O)NCCN23)n1 ZINC000001323520 351302700 /nfs/dbraw/zinc/30/27/00/351302700.db2.gz WSIANLCKWHPVRA-VIFPVBQESA-N -1 3 288.311 -0.408 50 0 CBAAHM C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000002390894 351309499 /nfs/dbraw/zinc/30/94/99/351309499.db2.gz ALZVPLKYDKJKQU-XVKPBYJWSA-N -1 3 252.270 -0.149 50 0 endogenous,in-man CBAAHM C[C@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000003014491 351311668 /nfs/dbraw/zinc/31/16/68/351311668.db2.gz ALZVPLKYDKJKQU-OIBJUYFYSA-N -1 3 252.270 -0.149 50 0 endogenous,in-man CBAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCCC[C@H]1C ZINC000002925993 351311754 /nfs/dbraw/zinc/31/17/54/351311754.db2.gz UMXMSFZXYFGQLK-SSDOTTSWSA-N -1 3 287.341 -0.065 50 0 CBAAHM CSCC[C@@H](N[C@@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000003035152 351311920 /nfs/dbraw/zinc/31/19/20/351311920.db2.gz VLAATOYJQDWNBL-HTQZYQBOSA-N -1 3 267.372 -0.031 50 0 CBAAHM O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F ZINC000003984032 351315573 /nfs/dbraw/zinc/31/55/73/351315573.db2.gz VSQQQLOSPVPRAZ-XVMARJQXSA-N -1 3 296.201 -0.804 50 0 biogenic,in-man CBAAHM CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)[O-] ZINC000034018109 351383774 /nfs/dbraw/zinc/38/37/74/351383774.db2.gz IDXZDKMBEXLFMB-HGNGGELXSA-N -1 3 268.317 -0.105 50 0 endogenous,in-vitro CBAAHM CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)[O-] ZINC000034018109 351383778 /nfs/dbraw/zinc/38/37/78/351383778.db2.gz IDXZDKMBEXLFMB-HGNGGELXSA-N -1 3 268.317 -0.105 50 0 endogenous,in-vitro CBAAHM O=C(C[C@H]1NC(=O)[N-]C1=O)NC[C@H]1Cc2ccccc2O1 ZINC000042727166 351437206 /nfs/dbraw/zinc/43/72/06/351437206.db2.gz KAZMFCCVXKAMBH-NXEZZACHSA-N -1 3 289.291 -0.296 50 0 CBAAHM C[C@]1(c2ccc(-n3cnnn3)cc2)NC(=O)[N-]C1=O ZINC000047844151 351465242 /nfs/dbraw/zinc/46/52/42/351465242.db2.gz YEJRCFFCGAVCLR-LLVKDONJSA-N -1 3 258.241 -0.283 50 0 CBAAHM Cc1ccc(CNC(=O)CC[C@H]2NC(=O)[N-]C2=O)cn1 ZINC000049201352 351489146 /nfs/dbraw/zinc/48/91/46/351489146.db2.gz NBXULRIIVSLFCZ-SNVBAGLBSA-N -1 3 276.296 -0.006 50 0 CBAAHM Cc1ccc([O-])c(CN2CCN3C(=O)CNC(=O)[C@H]3C2)n1 ZINC000065424343 351590481 /nfs/dbraw/zinc/59/04/81/351590481.db2.gz JPMXMJYSLIFANN-LLVKDONJSA-N -1 3 290.323 -0.762 50 0 CBAAHM CS(=O)(=O)NC[C@H]1CCCN(CCC(=O)[O-])C1 ZINC000069485354 351629185 /nfs/dbraw/zinc/62/91/85/351629185.db2.gz UZNQIYLQHFOIDU-SECBINFHSA-N -1 3 264.347 -0.278 50 0 CBAAHM CN1CCN([N-]C(=O)c2nnn(-c3ccccc3)n2)CC1 ZINC000075163354 351666640 /nfs/dbraw/zinc/66/66/40/351666640.db2.gz WPJNDRPYTNUUKA-UHFFFAOYSA-N -1 3 287.327 -0.446 50 0 CBAAHM Cc1nc([C@H](C)[N-]S(=O)(=O)N2CCO[C@H](C)C2)no1 ZINC000097230433 351777627 /nfs/dbraw/zinc/77/76/27/351777627.db2.gz CGJKARWKJGDAHV-SFYZADRCSA-N -1 3 290.345 -0.006 50 0 CBAAHM O=C([O-])[C@H]1CNCCN(C(=O)CCCn2ccnc2)C1 ZINC000097602286 351778869 /nfs/dbraw/zinc/77/88/69/351778869.db2.gz MBCJHWGDLPYHIW-NSHDSACASA-N -1 3 280.328 -0.204 50 0 CBAAHM CC(=O)Cn1c(=S)[nH]c2c1c(=O)[n-]c(=O)n2C ZINC000100664523 351781501 /nfs/dbraw/zinc/78/15/01/351781501.db2.gz XBCJUASDLWPYGE-UHFFFAOYSA-N -1 3 254.271 -0.699 50 0 CBAAHM COC(=O)C[N-]S(=O)(=O)CC[C@H]1CCCO1 ZINC000170665114 351999916 /nfs/dbraw/zinc/99/99/16/351999916.db2.gz QRANAAWMPXJZEE-MRVPVSSYSA-N -1 3 251.304 -0.352 50 0 CBAAHM Cn1cc(C(=O)N[C@@H]2COC3(CCCC3)C2)c(=O)[n-]c1=O ZINC000220377552 352239032 /nfs/dbraw/zinc/23/90/32/352239032.db2.gz FLYKNWONNUEUBZ-VIFPVBQESA-N -1 3 293.323 -0.095 50 0 CBAAHM COC(=O)[C@H](O)C[N-]S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 ZINC000221696826 352241094 /nfs/dbraw/zinc/24/10/94/352241094.db2.gz UKFHQEPZZGJTRD-OPRDCNLKSA-N -1 3 294.373 -0.667 50 0 CBAAHM Nc1cc(=O)[n-]c(CCNC(=O)c2n[nH]c3c2CCC3)n1 ZINC000215136970 352230434 /nfs/dbraw/zinc/23/04/34/352230434.db2.gz GRHQSQWMWKSKMN-UHFFFAOYSA-N -1 3 288.311 -0.464 50 0 CBAAHM O=C(CN1CC(=O)[N-]C1=O)NCc1ccc2nonc2c1 ZINC000216058659 352231437 /nfs/dbraw/zinc/23/14/37/352231437.db2.gz PLBGSIDXVHQQJW-UHFFFAOYSA-N -1 3 289.251 -0.609 50 0 CBAAHM O=C(N[C@@H]1CCS(=O)(=O)C1)c1cc(=O)[n-]cn1 ZINC000225525746 352248636 /nfs/dbraw/zinc/24/86/36/352248636.db2.gz ZRVLZULVPUYXIC-ZCFIWIBFSA-N -1 3 257.271 -0.901 50 0 CBAAHM CC(C)NC(=O)CNS(=O)(=O)c1ccc2nn[n-]c2c1 ZINC000225489180 352248714 /nfs/dbraw/zinc/24/87/14/352248714.db2.gz WXBLZHFVPHHEOA-UHFFFAOYSA-N -1 3 297.340 -0.239 50 0 CBAAHM CC(C)NC(=O)CNS(=O)(=O)c1ccc2[n-]nnc2c1 ZINC000225489180 352248717 /nfs/dbraw/zinc/24/87/17/352248717.db2.gz WXBLZHFVPHHEOA-UHFFFAOYSA-N -1 3 297.340 -0.239 50 0 CBAAHM CC(C)NC(=O)CNS(=O)(=O)c1ccc2n[n-]nc2c1 ZINC000225489180 352248720 /nfs/dbraw/zinc/24/87/20/352248720.db2.gz WXBLZHFVPHHEOA-UHFFFAOYSA-N -1 3 297.340 -0.239 50 0 CBAAHM CC(C)c1noc(CCNC(=O)CN2CC(=O)[N-]C2=O)n1 ZINC000244595040 352316998 /nfs/dbraw/zinc/31/69/98/352316998.db2.gz DNNDIHMMJFOKKE-UHFFFAOYSA-N -1 3 295.299 -0.597 50 0 CBAAHM CCCn1[n-]ccc1=NC(=O)Cn1cnc(C(=O)OC)n1 ZINC000252475196 352377035 /nfs/dbraw/zinc/37/70/35/352377035.db2.gz VSFBCGQQSBUEOP-UHFFFAOYSA-N -1 3 292.299 -0.268 50 0 CBAAHM CC[C@H](C(=O)[O-])N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000299750023 352729119 /nfs/dbraw/zinc/72/91/19/352729119.db2.gz MLCBCAYPKZLPTD-GFCCVEGCSA-N -1 3 299.371 -0.674 50 0 CBAAHM CCCOCCN1CCN(C(=O)c2cncc(=O)[n-]2)CC1 ZINC000426683682 354244102 /nfs/dbraw/zinc/24/41/02/354244102.db2.gz BKHLFNRJTSUQLH-UHFFFAOYSA-N -1 3 294.355 -0.046 50 0 CBAAHM O=C(NCCn1c([O-])coc1=O)C1CCOCC1 ZINC000575615835 354937804 /nfs/dbraw/zinc/93/78/04/354937804.db2.gz IUCJLPVDCCOJBJ-UHFFFAOYSA-N -1 3 256.258 -0.492 50 0 CBAAHM O=C([C@@H]1CCOC1)N1CC(Cn2c([O-])coc2=O)C1 ZINC000575617678 354937808 /nfs/dbraw/zinc/93/78/08/354937808.db2.gz ZKZOHHDFONSBGR-SECBINFHSA-N -1 3 268.269 -0.540 50 0 CBAAHM O=C([O-])[C@@]12CN(C(CO)CO)C[C@@H]1c1ccccc1OC2 ZINC000095353558 304169342 /nfs/dbraw/zinc/16/93/42/304169342.db2.gz LLFSRYKETVOWJH-IUODEOHRSA-N -1 3 293.319 -0.098 50 0 CBAAHM O=C(NCc1cccc(-c2nnn[n-]2)c1)[C@@H]1CCC(=O)N1 ZINC000223754660 372875113 /nfs/dbraw/zinc/87/51/13/372875113.db2.gz KXOMPBXDUKKJIH-JTQLQIEISA-N -1 3 286.295 -0.239 50 0 CBAAHM O=C(NCc1cccc(-c2nn[n-]n2)c1)[C@@H]1CCC(=O)N1 ZINC000223754660 372875124 /nfs/dbraw/zinc/87/51/24/372875124.db2.gz KXOMPBXDUKKJIH-JTQLQIEISA-N -1 3 286.295 -0.239 50 0 CBAAHM COc1ccc([C@@H]2[N-]S(=O)(=O)N=C2N)cc1OC ZINC000006457949 170203027 /nfs/dbraw/zinc/20/30/27/170203027.db2.gz FHWHKKXNROETOX-VIFPVBQESA-N -1 3 271.298 -0.050 50 0 CBAAHM Cc1nn(C)cc1S(=O)(=O)[N-]N1CCOCC1 ZINC000006527399 170210531 /nfs/dbraw/zinc/21/05/31/170210531.db2.gz YOCNLZGJFPOATC-UHFFFAOYSA-N -1 3 260.319 -0.746 50 0 CBAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@H]1CCS(=O)(=O)C1 ZINC000007308513 170277207 /nfs/dbraw/zinc/27/72/07/170277207.db2.gz DJISIJJVCCANGW-QMMMGPOBSA-N -1 3 294.354 -0.243 50 0 CBAAHM Cc1cccn2c(=O)c(C(=O)NC[C@H](C)O)c([O-])nc12 ZINC000009830114 170386524 /nfs/dbraw/zinc/38/65/24/170386524.db2.gz HYZHAVFYJCQXFG-QMMMGPOBSA-N -1 3 277.280 -0.181 50 0 CBAAHM NC(=O)c1ccc(NC(=O)CC[C@@H]2NC(=O)[N-]C2=O)cc1 ZINC000012922288 170520615 /nfs/dbraw/zinc/52/06/15/170520615.db2.gz MZMYIUWYMBPCMX-VIFPVBQESA-N -1 3 290.279 -0.288 50 0 CBAAHM COCCOCC(=O)N1CCc2c(nc[n-]c2=O)C1 ZINC000072157427 176329130 /nfs/dbraw/zinc/32/91/30/176329130.db2.gz QYCXIIKVSNWEKO-UHFFFAOYSA-N -1 3 267.285 -0.682 50 0 CBAAHM COCCC(=O)N1CCN(c2cc(=O)[n-]c(N)n2)CC1 ZINC000222376005 544490097 /nfs/dbraw/zinc/49/00/97/544490097.db2.gz GFBFTXJYKZENLT-UHFFFAOYSA-N -1 3 281.316 -0.963 50 0 CBAAHM CCc1nnc(CN(C)C(=O)CC[C@@H]2NC(=O)[N-]C2=O)o1 ZINC000222308878 544490143 /nfs/dbraw/zinc/49/01/43/544490143.db2.gz KYHVNZOEYBVQCF-ZETCQYMHSA-N -1 3 295.299 -0.421 50 0 CBAAHM O=C(NCc1cccnc1N1CCOCC1)c1c[n-]nn1 ZINC000194158907 419548070 /nfs/dbraw/zinc/54/80/70/419548070.db2.gz WZEPIRBLQKJFTL-UHFFFAOYSA-N -1 3 288.311 -0.034 50 0 CBAAHM O=C(NCc1cccnc1N1CCOCC1)c1cn[n-]n1 ZINC000194158907 419548078 /nfs/dbraw/zinc/54/80/78/419548078.db2.gz WZEPIRBLQKJFTL-UHFFFAOYSA-N -1 3 288.311 -0.034 50 0 CBAAHM O=C(NCc1cccnc1N1CCOCC1)c1cnn[n-]1 ZINC000194158907 419548090 /nfs/dbraw/zinc/54/80/90/419548090.db2.gz WZEPIRBLQKJFTL-UHFFFAOYSA-N -1 3 288.311 -0.034 50 0 CBAAHM Cc1cc(C(=O)NCCc2nc(C)cc(=O)[n-]2)nc(N)n1 ZINC000584894988 544606516 /nfs/dbraw/zinc/60/65/16/544606516.db2.gz MALFDLFNYIVZAY-UHFFFAOYSA-N -1 3 288.311 0.144 50 0 CBAAHM Cc1cc(=O)[n-]c(NCCNC(=O)[C@H](C)N(C)C)n1 ZINC000426551990 420265981 /nfs/dbraw/zinc/26/59/81/420265981.db2.gz OHUBRCKZRXXPNK-VIFPVBQESA-N -1 3 267.333 -0.031 50 0 CBAAHM CCO[C@H](C)C(=O)NCCNc1nc(C)cc(=O)[n-]1 ZINC000426517974 420266211 /nfs/dbraw/zinc/26/62/11/420266211.db2.gz SQQOSLVABWCHJM-SECBINFHSA-N -1 3 268.317 0.444 50 0 CBAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@]2(NC(=O)CS2)S1 ZINC000001236725 277023683 /nfs/dbraw/zinc/02/36/83/277023683.db2.gz RSNINXSQNRJXBO-MRVPVSSYSA-N -1 3 274.327 -0.537 50 0 CBAAHM NC(=O)[C@H]1C[C@@]2(NC(=O)[N-]C2=O)c2cc(F)ccc2O1 ZINC000003776058 295163486 /nfs/dbraw/zinc/16/34/86/295163486.db2.gz WAAPEIZFCHNLKK-PRHODGIISA-N -1 3 279.227 -0.503 50 0 CBAAHM NS(=O)(=O)c1cc2c(cc1Cl)C(=O)[N-]C2=O ZINC000002038342 295287564 /nfs/dbraw/zinc/28/75/64/295287564.db2.gz BSWMHSXPIVWLJR-UHFFFAOYSA-N -1 3 260.658 -0.129 50 0 CBAAHM Cn1cc[n+]2c1[C@@]([O-])(C(F)(F)F)[C@@H](C(=O)[O-])C2 ZINC000025047491 302946881 /nfs/dbraw/zinc/94/68/81/302946881.db2.gz ZEGWPIVYFNJMBS-SVGQVSJJSA-O -1 3 251.184 -0.223 50 0 CBAAHM NC(=O)CCN1CCCn2nc(CCC(=O)[O-])cc2C1 ZINC000072456814 303245070 /nfs/dbraw/zinc/24/50/70/303245070.db2.gz SKJLBDKGQZHGCI-UHFFFAOYSA-N -1 3 280.328 -0.019 50 0 CBAAHM O=C(CCn1cnnn1)NCc1cccc(-c2nnn[n-]2)c1 ZINC000534662632 328350264 /nfs/dbraw/zinc/35/02/64/328350264.db2.gz HRMRHTCOFMAYFI-UHFFFAOYSA-N -1 3 299.298 -0.440 50 0 CBAAHM O=C(CCn1cnnn1)NCc1cccc(-c2nn[n-]n2)c1 ZINC000534662632 328350265 /nfs/dbraw/zinc/35/02/65/328350265.db2.gz HRMRHTCOFMAYFI-UHFFFAOYSA-N -1 3 299.298 -0.440 50 0 CBAAHM CC(C)C[C@@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000001786139 336122710 /nfs/dbraw/zinc/12/27/10/336122710.db2.gz JYOAXOMPIXKMKK-SFYZADRCSA-N -1 3 259.306 -0.805 50 0 endogenous,in-man CBAAHM CC1(C)CNC(=O)[C@H]1[N-]S(=O)(=O)C[C@@H]1CCCO1 ZINC000585094134 570392153 /nfs/dbraw/zinc/39/21/53/570392153.db2.gz GVVOTRKMEGXIOF-DTWKUNHWSA-N -1 3 276.358 -0.391 50 0 CBAAHM Cc1cc(CS(=O)(=O)[N-][C@H]2C(=O)NCC2(C)C)on1 ZINC000585094242 570392126 /nfs/dbraw/zinc/39/21/26/570392126.db2.gz VQZJUPYUNVIXTE-VIFPVBQESA-N -1 3 287.341 -0.073 50 0 CBAAHM NC(=O)c1[nH]c(=O)n(CC(=O)NC2CCCCCC2)c1[O-] ZINC000888097092 584483395 /nfs/dbraw/zinc/48/33/95/584483395.db2.gz AECNLXNPYSKBRC-JTQLQIEISA-N -1 3 296.327 -0.769 50 0 CBAAHM O=C([O-])[C@@H](CO)NC(=O)C1(N2CCCC2)CCCC1 ZINC000426615227 656168704 /nfs/dbraw/zinc/16/87/04/656168704.db2.gz XMAIQGOSTQTEQB-SNVBAGLBSA-N -1 3 270.329 -0.043 50 0 CBAAHM O=C([O-])CCNC(=O)NCCN1CCCC[C@H]1CO ZINC000828711017 790888107 /nfs/dbraw/zinc/88/81/07/790888107.db2.gz YMRYKDAUXXXZOG-JTQLQIEISA-N -1 3 273.333 -0.393 50 0 CBAAHM O=C(C[C@H]1NC(=O)[N-]C1=O)Nc1nnc(C2CC2)s1 ZINC000097922818 230387612 /nfs/dbraw/zinc/38/76/12/230387612.db2.gz GQUGQRDXHJTOAB-RXMQYKEDSA-N -1 3 281.297 -0.048 50 0 CBAAHM COC(=O)[C@H](CO)NC(=O)c1nnc2ccccc2c1[O-] ZINC000095993470 185059431 /nfs/dbraw/zinc/05/94/31/185059431.db2.gz OMHLGDPDTOSVFG-VIFPVBQESA-N -1 3 291.263 -0.813 50 0 CBAAHM O=C(NC[C@@H]1CCCO1)N1CCN2C(=O)[N-]C(=O)[C@@H]2C1 ZINC000095996653 185061264 /nfs/dbraw/zinc/06/12/64/185061264.db2.gz OFWJIFFVOLHSOS-IUCAKERBSA-N -1 3 282.300 -0.889 50 0 CBAAHM CC1CC[NH+](Cc2c(=O)[n-]c(=O)[nH]c2C(=O)[O-])CC1 ZINC000001428281 351302547 /nfs/dbraw/zinc/30/25/47/351302547.db2.gz YISQKNADCVNXKI-UHFFFAOYSA-N -1 3 267.285 -0.007 50 0 CBAAHM Cc1cc(C)nc(N=C2NC([O-])=C[C@@H]3C(=O)NCCN23)n1 ZINC000001323522 351302676 /nfs/dbraw/zinc/30/26/76/351302676.db2.gz WSIANLCKWHPVRA-SECBINFHSA-N -1 3 288.311 -0.408 50 0 CBAAHM COC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](N)C(=O)[O-] ZINC000002555407 351309524 /nfs/dbraw/zinc/30/95/24/351309524.db2.gz SHHIPKDJQYIJJF-QWRGUYRKSA-N -1 3 294.307 -0.311 50 0 in-vitro CBAAHM C[C@]1(c2ccc(OCC(N)=O)cc2)NC(=O)[N-]C1=O ZINC000003299639 351312896 /nfs/dbraw/zinc/31/28/96/351312896.db2.gz YKICIRUWCMLSIO-GFCCVEGCSA-N -1 3 263.253 -0.395 50 0 CBAAHM CS(=O)(=O)[N-]c1ccc(S(N)(=O)=O)cc1 ZINC000003191876 351312939 /nfs/dbraw/zinc/31/29/39/351312939.db2.gz KPLRLDFXFOARQY-UHFFFAOYSA-N -1 3 250.301 -0.295 50 0 in-vivo CBAAHM O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F ZINC000003842753 351314192 /nfs/dbraw/zinc/31/41/92/351314192.db2.gz VSQQQLOSPVPRAZ-RRKCRQDMSA-N -1 3 296.201 -0.804 50 0 fda CBAAHM CCOC(=O)CNC(=O)c1nn[n-]c1Br ZINC000003767158 351314211 /nfs/dbraw/zinc/31/42/11/351314211.db2.gz SOAYHYQTTHTWRU-UHFFFAOYSA-N -1 3 277.078 -0.140 50 0 CBAAHM CCOC(=O)CNC(=O)c1[n-]nnc1Br ZINC000003767158 351314217 /nfs/dbraw/zinc/31/42/17/351314217.db2.gz SOAYHYQTTHTWRU-UHFFFAOYSA-N -1 3 277.078 -0.140 50 0 CBAAHM CN1CCC(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)[O-])[C@H]4C2=O)CC1 ZINC000003882705 351315404 /nfs/dbraw/zinc/31/54/04/351315404.db2.gz GTZSZTZSWUSZPY-OXJKWZBOSA-N -1 3 292.335 -0.053 50 0 CBAAHM CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)[O-] ZINC000005633008 351324004 /nfs/dbraw/zinc/32/40/04/351324004.db2.gz MMFKFJORZBJVNF-UWVGGRQHSA-N -1 3 268.317 -0.105 50 0 endogenous,in-man CBAAHM CC(C)C[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)[O-] ZINC000005633008 351324007 /nfs/dbraw/zinc/32/40/07/351324007.db2.gz MMFKFJORZBJVNF-UWVGGRQHSA-N -1 3 268.317 -0.105 50 0 endogenous,in-man CBAAHM CC(=O)NCC[N-]S(=O)(=O)c1c(C)noc1C ZINC000016085167 351342700 /nfs/dbraw/zinc/34/27/00/351342700.db2.gz SEGBSCIEWMDPSU-UHFFFAOYSA-N -1 3 261.303 -0.294 50 0 CBAAHM CCOC([O-])=NC(=S)NCCN1CCOCC1 ZINC000025576500 351363941 /nfs/dbraw/zinc/36/39/41/351363941.db2.gz CUPNKTRFQULWJC-UHFFFAOYSA-N -1 3 261.347 -0.061 50 0 CBAAHM CCOC(=O)[N-]C(=S)NCCN1CCOCC1 ZINC000025576500 351363943 /nfs/dbraw/zinc/36/39/43/351363943.db2.gz CUPNKTRFQULWJC-UHFFFAOYSA-N -1 3 261.347 -0.061 50 0 CBAAHM Cc1noc(C)c1CNC(=O)C[C@H]1NC(=O)[N-]C1=O ZINC000067831969 351611612 /nfs/dbraw/zinc/61/16/12/351611612.db2.gz VOOLRTKGBSEDQR-MRVPVSSYSA-N -1 3 266.257 -0.494 50 0 CBAAHM Cc1noc(C)c1CNC(=O)C[C@@H]1NC(=O)[N-]C1=O ZINC000067831971 351612136 /nfs/dbraw/zinc/61/21/36/351612136.db2.gz VOOLRTKGBSEDQR-QMMMGPOBSA-N -1 3 266.257 -0.494 50 0 CBAAHM C[C@]1(c2cccc(S(N)(=O)=O)c2)NC(=O)[N-]C1=O ZINC000057218505 351553080 /nfs/dbraw/zinc/55/30/80/351553080.db2.gz HLARBKYKVSVLBB-SNVBAGLBSA-N -1 3 269.282 -0.611 50 0 CBAAHM Cc1cc(CC(=O)N2CCc3c(nc(N)[n-]c3=O)C2)on1 ZINC000072156110 351645761 /nfs/dbraw/zinc/64/57/61/351645761.db2.gz GDJRQSXEDXBMDT-UHFFFAOYSA-N -1 3 289.295 -0.224 50 0 CBAAHM Cc1[nH]nc2nc3c(c([O-])c12)c(=O)n(C)c(=O)n3C ZINC000075261061 351666454 /nfs/dbraw/zinc/66/64/54/351666454.db2.gz ZGEUTJZBXNRVMN-UHFFFAOYSA-N -1 3 261.241 -0.477 50 0 CBAAHM Cn1c(N)c(C(=S)NC(=O)c2ccco2)c(=O)[n-]c1=O ZINC000075172757 351666786 /nfs/dbraw/zinc/66/67/86/351666786.db2.gz CBFUTGJJGCRXER-UHFFFAOYSA-N -1 3 294.292 -0.646 50 0 CBAAHM O=C(c1ccccc1-c1nnn[n-]1)N1CCNC[C@H](O)C1 ZINC000097757821 351779546 /nfs/dbraw/zinc/77/95/46/351779546.db2.gz MDLWISOTZKOTPY-VIFPVBQESA-N -1 3 288.311 -0.727 50 0 CBAAHM O=C(c1ccccc1-c1nn[n-]n1)N1CCNC[C@H](O)C1 ZINC000097757821 351779548 /nfs/dbraw/zinc/77/95/48/351779548.db2.gz MDLWISOTZKOTPY-VIFPVBQESA-N -1 3 288.311 -0.727 50 0 CBAAHM Cc1ccc(CCNC(=O)C[C@H]2NC(=O)[N-]C2=O)o1 ZINC000215878134 352230207 /nfs/dbraw/zinc/23/02/07/352230207.db2.gz VENZVRIVNJWQCT-SECBINFHSA-N -1 3 265.269 -0.155 50 0 CBAAHM Cc1ccc(CCNC(=O)C[C@@H]2NC(=O)[N-]C2=O)o1 ZINC000215878181 352230579 /nfs/dbraw/zinc/23/05/79/352230579.db2.gz VENZVRIVNJWQCT-VIFPVBQESA-N -1 3 265.269 -0.155 50 0 CBAAHM Cc1cc(C(=O)N2CC(n3c([O-])coc3=O)C2)no1 ZINC000225695689 352249337 /nfs/dbraw/zinc/24/93/37/352249337.db2.gz CFKXCZRZUOPTOI-UHFFFAOYSA-N -1 3 265.225 -0.214 50 0 CBAAHM O=C(NCCn1nnc2ccccc2c1=O)c1c[n-]nn1 ZINC000225798385 352250135 /nfs/dbraw/zinc/25/01/35/352250135.db2.gz AMDOQSKNCILFIK-UHFFFAOYSA-N -1 3 285.267 -0.660 50 0 CBAAHM O=C(NCCn1nnc2ccccc2c1=O)c1cnn[n-]1 ZINC000225798385 352250138 /nfs/dbraw/zinc/25/01/38/352250138.db2.gz AMDOQSKNCILFIK-UHFFFAOYSA-N -1 3 285.267 -0.660 50 0 CBAAHM O=C(NCCn1nnc2ccccc2c1=O)c1cn[n-]n1 ZINC000225798385 352250140 /nfs/dbraw/zinc/25/01/40/352250140.db2.gz AMDOQSKNCILFIK-UHFFFAOYSA-N -1 3 285.267 -0.660 50 0 CBAAHM CCCn1[n-]ccc1=NC(=O)CN1CCN(CCO)CC1 ZINC000254441853 352383492 /nfs/dbraw/zinc/38/34/92/352383492.db2.gz VIURLUORDIIFSV-UHFFFAOYSA-N -1 3 295.387 -0.737 50 0 CBAAHM C[N-]S(=O)(=O)c1ccc(C(=O)N2CCCCN2)cn1 ZINC000408522336 353926676 /nfs/dbraw/zinc/92/66/76/353926676.db2.gz HTPNLQZJQDMKJI-UHFFFAOYSA-N -1 3 284.341 -0.270 50 0 CBAAHM CCO[C@@H](C)C(=O)NCCc1nc(N)cc(=O)[n-]1 ZINC000426431180 354242348 /nfs/dbraw/zinc/24/23/48/354242348.db2.gz WZNLPJOPXODQRO-ZETCQYMHSA-N -1 3 254.290 -0.152 50 0 CBAAHM O=C(NC1CCOCC1)N1CC(Cn2c([O-])coc2=O)C1 ZINC000575615765 354937830 /nfs/dbraw/zinc/93/78/30/354937830.db2.gz HRHBMPVNXOUPHU-UHFFFAOYSA-N -1 3 297.311 -0.214 50 0 CBAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCCCCC1 ZINC000000223825 291456983 /nfs/dbraw/zinc/45/69/83/291456983.db2.gz CLQGKBRMIQHJJI-UHFFFAOYSA-N -1 3 287.341 -0.064 50 0 CBAAHM CC[C@H](C)n1c(=O)[n-]c2c1c(=O)n(C)c(=O)n2C ZINC000000349965 372753388 /nfs/dbraw/zinc/75/33/88/372753388.db2.gz JONKNKGJNHPOOW-LURJTMIESA-N -1 3 252.274 -0.302 50 0 CBAAHM Nc1nc([O-])c([C@@]2(O)C(=O)Nc3ccc(F)cc32)s1 ZINC000017878827 372756486 /nfs/dbraw/zinc/75/64/86/372756486.db2.gz KRLMUUNNUDFOJZ-RDDDGLTNSA-N -1 3 281.268 -0.078 50 0 CBAAHM COC(=O)C[N-]S(=O)(=O)c1ccsc1C(=O)OC ZINC000000116290 169541429 /nfs/dbraw/zinc/54/14/29/169541429.db2.gz KUTKKTKUSGIBPZ-UHFFFAOYSA-N -1 3 293.322 -0.014 50 0 CBAAHM O=C([O-])Cn1cnc2ccc(N3CCNCC3)cc2c1=O ZINC000016698296 134696812 /nfs/dbraw/zinc/69/68/12/134696812.db2.gz BDDWGATUBUCAFZ-UHFFFAOYSA-N -1 3 288.307 -0.109 50 0 CBAAHM C[C@@H](O)C(=O)N1CCc2c(nc(N(C)C)[n-]c2=O)C1 ZINC000072158535 287075826 /nfs/dbraw/zinc/07/58/26/287075826.db2.gz QRYADZPCOFYZMM-SSDOTTSWSA-N -1 3 266.301 -0.899 50 0 CBAAHM C[C@@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000003014492 169849822 /nfs/dbraw/zinc/84/98/22/169849822.db2.gz ALZVPLKYDKJKQU-GMSGAONNSA-N -1 3 252.270 -0.149 50 0 endogenous,in-man CBAAHM O=C1[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2C1=O ZINC000006658375 170223141 /nfs/dbraw/zinc/22/31/41/170223141.db2.gz AKGSTTAKYFDPMP-UHFFFAOYSA-N -1 3 296.304 -0.158 50 0 CBAAHM CCOC([O-])=NC(=O)COC(=O)CNC(=O)c1ccco1 ZINC000020882386 171277681 /nfs/dbraw/zinc/27/76/81/171277681.db2.gz XLPYVZUJRBQZMR-UHFFFAOYSA-N -1 3 298.251 -0.175 50 0 CBAAHM CCOC(=O)[N-]C(=O)COC(=O)CNC(=O)c1ccco1 ZINC000020882386 171277682 /nfs/dbraw/zinc/27/76/82/171277682.db2.gz XLPYVZUJRBQZMR-UHFFFAOYSA-N -1 3 298.251 -0.175 50 0 CBAAHM CS(=O)(=O)NCCNC(=O)c1ccccc1[O-] ZINC000035207793 172052843 /nfs/dbraw/zinc/05/28/43/172052843.db2.gz IKWMWWKBXHPZQI-UHFFFAOYSA-N -1 3 258.299 -0.329 50 0 CBAAHM CS(=O)(=O)N1CCC(C(=O)[N-]C2=NCCS2)CC1 ZINC000040485782 174289103 /nfs/dbraw/zinc/28/91/03/174289103.db2.gz KRLIAYPRXMHKJZ-UHFFFAOYSA-N -1 3 291.398 -0.123 50 0 CBAAHM CCN(CC)CC(=O)N1CCN(CCC(=O)[O-])CC1 ZINC000071859369 176279529 /nfs/dbraw/zinc/27/95/29/176279529.db2.gz XKHDPWNNBREMGT-UHFFFAOYSA-N -1 3 271.361 -0.053 50 0 CBAAHM O=C(c1ccccc1-c1nnn[n-]1)N1CCOC[C@@H](O)C1 ZINC000077304046 177250469 /nfs/dbraw/zinc/25/04/69/177250469.db2.gz UTDWPCBKJXCNEG-VIFPVBQESA-N -1 3 289.295 -0.300 50 0 CBAAHM O=C(c1ccccc1-c1nn[n-]n1)N1CCOC[C@@H](O)C1 ZINC000077304046 177250471 /nfs/dbraw/zinc/25/04/71/177250471.db2.gz UTDWPCBKJXCNEG-VIFPVBQESA-N -1 3 289.295 -0.300 50 0 CBAAHM CN(CC(=O)Nc1ncccc1[O-])[C@H]1CCS(=O)(=O)C1 ZINC000044909998 419433040 /nfs/dbraw/zinc/43/30/40/419433040.db2.gz JYZXRHACQRYWQX-VIFPVBQESA-N -1 3 299.352 -0.155 50 0 CBAAHM Cn1nc2c(c1NC(=O)C[C@H]1NC(=O)[N-]C1=O)CCC2 ZINC000049425642 419454246 /nfs/dbraw/zinc/45/42/46/419454246.db2.gz JIHSMEOOXVGLAI-MRVPVSSYSA-N -1 3 277.284 -0.555 50 0 CBAAHM O=c1c2c3c(sc2ncn1Cc1nnn[n-]1)CNCC3 ZINC000077454983 280390846 /nfs/dbraw/zinc/39/08/46/280390846.db2.gz IBAAOXAGYNQFBG-UHFFFAOYSA-N -1 3 289.324 -0.335 50 0 CBAAHM O=c1c2c3c(sc2ncn1Cc1nn[n-]n1)CNCC3 ZINC000077454983 280390848 /nfs/dbraw/zinc/39/08/48/280390848.db2.gz IBAAOXAGYNQFBG-UHFFFAOYSA-N -1 3 289.324 -0.335 50 0 CBAAHM CC1(C)CNC(=O)[C@@H]1[N-]S(=O)(=O)C[C@H]1CCOC1 ZINC000585094147 570392168 /nfs/dbraw/zinc/39/21/68/570392168.db2.gz IPFNSDBHIZHTRF-IUCAKERBSA-N -1 3 276.358 -0.533 50 0 CBAAHM Cn1cnc(S(=O)(=O)[N-]CCn2ccn3nccc23)c1 ZINC000206747983 567938555 /nfs/dbraw/zinc/93/85/55/567938555.db2.gz ZOGWJYHKZKPDBM-UHFFFAOYSA-N -1 3 294.340 -0.152 50 0 CBAAHM CC(C)[C@@H](NC(=O)c1cn[n-]n1)C(=O)N1CCOCC1 ZINC000175734576 656087029 /nfs/dbraw/zinc/08/70/29/656087029.db2.gz SQJVPTFUXDSWDX-SNVBAGLBSA-N -1 3 281.316 -0.582 50 0 CBAAHM CN1CCCN(CC(=O)NCCCC(=O)[O-])CC1 ZINC000426359639 656168197 /nfs/dbraw/zinc/16/81/97/656168197.db2.gz OOSWBBVSSNKBEZ-UHFFFAOYSA-N -1 3 257.334 -0.395 50 0 CBAAHM C[C@H](NS(=O)(=O)C=C([O-])c1ccccc1)C(N)=O ZINC000725375613 790819911 /nfs/dbraw/zinc/81/99/11/790819911.db2.gz JDPLUAAPACBTGW-QMMMGPOBSA-N -1 3 270.310 -0.338 50 0 CBAAHM C[C@@H](NS(=O)(=O)C=C([O-])c1ccccc1)C(N)=O ZINC000725375609 790820411 /nfs/dbraw/zinc/82/04/11/790820411.db2.gz JDPLUAAPACBTGW-MRVPVSSYSA-N -1 3 270.310 -0.338 50 0 CBAAHM O=C([O-])CNC(=O)NCCN1CCCC[C@@H]1CO ZINC001506420186 921577463 /nfs/dbraw/zinc/57/74/63/921577463.db2.gz XNOALNPYBGKWFE-SECBINFHSA-N -1 3 259.306 -0.783 50 0 CBAAHM Cc1ccnn1CCN1CCN(CC(=O)[O-])CC1 ZINC001506429312 921578193 /nfs/dbraw/zinc/57/81/93/921578193.db2.gz SYLVDWXUCZCRHL-UHFFFAOYSA-N -1 3 252.318 -0.106 50 0 CBAAHM C[C@H](CNC(=O)CC[C@H]1NC(=O)[N-]C1=O)Cn1cccn1 ZINC000097915191 230387717 /nfs/dbraw/zinc/38/77/17/230387717.db2.gz LHJBXCDFQFLKET-NXEZZACHSA-N -1 3 293.327 -0.376 50 0 CBAAHM Cc1nc(C2(NC(=O)C[C@@H]3NC(=O)[N-]C3=O)CCC2)no1 ZINC000097915178 230387766 /nfs/dbraw/zinc/38/77/66/230387766.db2.gz NNDSHDGFFKSUDW-ZETCQYMHSA-N -1 3 293.283 -0.528 50 0 CBAAHM CON(C)C(=O)Cn1[n-]c(=O)c2ccccc2c1=O ZINC000012920533 351334762 /nfs/dbraw/zinc/33/47/62/351334762.db2.gz SDOPZRXBEADQQE-UHFFFAOYSA-N -1 3 263.253 -0.290 50 0 CBAAHM CCOC([O-])=NC(=O)CN1C(=O)C(=O)N(CC(C)C)C1=O ZINC000003454238 351314639 /nfs/dbraw/zinc/31/46/39/351314639.db2.gz BFCWPMTVIHLYGT-UHFFFAOYSA-N -1 3 299.283 -0.294 50 0 CBAAHM CCOC(=O)[N-]C(=O)CN1C(=O)C(=O)N(CC(C)C)C1=O ZINC000003454238 351314645 /nfs/dbraw/zinc/31/46/45/351314645.db2.gz BFCWPMTVIHLYGT-UHFFFAOYSA-N -1 3 299.283 -0.294 50 0 CBAAHM O=C(NCCN1CCOCC1)C(=O)Nc1ccccc1[O-] ZINC000036365694 351391652 /nfs/dbraw/zinc/39/16/52/351391652.db2.gz AJQQYSDXWUSORO-UHFFFAOYSA-N -1 3 293.323 -0.221 50 0 CBAAHM CNC(=O)NC(=O)[C@@H](C)Sc1nc2nncc-2c(O)[n-]1 ZINC000024747076 351362165 /nfs/dbraw/zinc/36/21/65/351362165.db2.gz MWUZRDRYYOYSDU-SCSAIBSYSA-N -1 3 296.312 -0.005 50 0 CBAAHM CNC(=O)NC(=O)[C@@H](C)Sc1nc2[nH]ncc2c(=O)[n-]1 ZINC000024747076 351362169 /nfs/dbraw/zinc/36/21/69/351362169.db2.gz MWUZRDRYYOYSDU-SCSAIBSYSA-N -1 3 296.312 -0.005 50 0 CBAAHM O=C(C[C@@H]1NC(=O)[N-]C1=O)NC[C@@H]1Cc2ccccc2O1 ZINC000042727172 351437331 /nfs/dbraw/zinc/43/73/31/351437331.db2.gz KAZMFCCVXKAMBH-UWVGGRQHSA-N -1 3 289.291 -0.296 50 0 CBAAHM C[C@H](C(=O)[O-])N1CCN([C@@H](C)C(=O)N2CCOCC2)CC1 ZINC000051659966 351510536 /nfs/dbraw/zinc/51/05/36/351510536.db2.gz PXCNVRUELDGKTQ-NWDGAFQWSA-N -1 3 299.371 -0.676 50 0 CBAAHM CCC[C@H]1COCCN1C(=O)c1c[nH]c(=O)[n-]c1=O ZINC000067871486 351611964 /nfs/dbraw/zinc/61/19/64/351611964.db2.gz VPDIXZHRLGVPKR-QMMMGPOBSA-N -1 3 267.285 -0.296 50 0 CBAAHM CCCn1cc(CNC(=O)c2cc(=O)[n-]c(=O)[nH]2)cn1 ZINC000067955213 351613123 /nfs/dbraw/zinc/61/31/23/351613123.db2.gz SUOFGWOAHBHHDE-UHFFFAOYSA-N -1 3 277.284 -0.400 50 0 CBAAHM Nc1nc(NCCc2nnn[n-]2)cc(N2CCOCC2)n1 ZINC000065453918 351591340 /nfs/dbraw/zinc/59/13/40/351591340.db2.gz MBDNJMINOQPWPQ-UHFFFAOYSA-N -1 3 291.319 -0.937 50 0 CBAAHM Nc1nc(NCCc2nn[n-]n2)cc(N2CCOCC2)n1 ZINC000065453918 351591341 /nfs/dbraw/zinc/59/13/41/351591341.db2.gz MBDNJMINOQPWPQ-UHFFFAOYSA-N -1 3 291.319 -0.937 50 0 CBAAHM CCOC(=O)c1[n-]c(=O)[nH]c1CN1CCN(C)C(=O)[C@H]1C ZINC000067770774 351610423 /nfs/dbraw/zinc/61/04/23/351610423.db2.gz CZLKKATVIKCLST-MRVPVSSYSA-N -1 3 296.327 -0.458 50 0 CBAAHM Cc1cnc(C(=O)NCCc2nc(N)cc(=O)[n-]2)cn1 ZINC000218875577 352235997 /nfs/dbraw/zinc/23/59/97/352235997.db2.gz NVUWXHGVRDBBHB-UHFFFAOYSA-N -1 3 274.284 -0.165 50 0 CBAAHM CC(C)Cc1cc(C(=O)N[C@H]2CCNC2=O)[n-]c(=O)n1 ZINC000220272147 352239354 /nfs/dbraw/zinc/23/93/54/352239354.db2.gz FEFFGNIVWJKRSC-VIFPVBQESA-N -1 3 278.312 -0.413 50 0 CBAAHM Cn1ccnc1SCCNC(=O)C[C@H]1NC(=O)[N-]C1=O ZINC000215881405 352230844 /nfs/dbraw/zinc/23/08/44/352230844.db2.gz IESHMLHVEHKNJN-SSDOTTSWSA-N -1 3 297.340 -0.774 50 0 CBAAHM CC(C)N1C[C@@H](C(=O)N(CCN(C)C)CC(=O)[O-])CC1=O ZINC000225916744 352250259 /nfs/dbraw/zinc/25/02/59/352250259.db2.gz APFVJLQTZKGACV-NSHDSACASA-N -1 3 299.371 -0.282 50 0 CBAAHM O=C(CN1CCOCC1)NCc1n[n-]c(C(F)(F)F)n1 ZINC000331147083 352883494 /nfs/dbraw/zinc/88/34/94/352883494.db2.gz ZKONMAZTBWGROF-UHFFFAOYSA-N -1 3 293.249 -0.228 50 0 CBAAHM O=C(CN1CCOCC1)NCc1nnc(C(F)(F)F)[n-]1 ZINC000331147083 352883497 /nfs/dbraw/zinc/88/34/97/352883497.db2.gz ZKONMAZTBWGROF-UHFFFAOYSA-N -1 3 293.249 -0.228 50 0 CBAAHM O=C(CN1CCOCC1)NCc1nc(C(F)(F)F)n[n-]1 ZINC000331147083 352883501 /nfs/dbraw/zinc/88/35/01/352883501.db2.gz ZKONMAZTBWGROF-UHFFFAOYSA-N -1 3 293.249 -0.228 50 0 CBAAHM O=C([O-])CCN1CCN(C(=O)CN2CCC[C@@H](O)C2)CC1 ZINC000426615072 354243365 /nfs/dbraw/zinc/24/33/65/354243365.db2.gz HGJPBBBZNZIMLO-GFCCVEGCSA-N -1 3 299.371 -0.938 50 0 CBAAHM Cc1cc(CNC(=O)CN2CC(=O)[N-]C2=O)cnc1C ZINC000584903102 355045679 /nfs/dbraw/zinc/04/56/79/355045679.db2.gz MWJQHUSYRVBUQY-UHFFFAOYSA-N -1 3 276.296 -0.134 50 0 CBAAHM Cc1cc(=O)[n-]c(CCNC(=O)CN2CCC[C@H](O)C2)n1 ZINC000584885704 355041757 /nfs/dbraw/zinc/04/17/57/355041757.db2.gz WRASSNKFJHJUHV-NSHDSACASA-N -1 3 294.355 -0.394 50 0 CBAAHM CC1(C)C[C@H](O)CCN(C(=O)CN2CC(=O)[N-]C2=O)C1 ZINC000584889974 355042567 /nfs/dbraw/zinc/04/25/67/355042567.db2.gz VHEMZEKZIPMZLQ-SECBINFHSA-N -1 3 283.328 -0.452 50 0 CBAAHM COC(=O)c1cc([O-])cc(C(=O)NCC[C@H](O)CO)c1 ZINC000584900132 355044886 /nfs/dbraw/zinc/04/48/86/355044886.db2.gz XEAKUUGSJQRHES-JTQLQIEISA-N -1 3 283.280 -0.348 50 0 CBAAHM COCc1nc(NC(=O)COc2c[nH]c(C)cc2=O)n[n-]1 ZINC000604418674 355725168 /nfs/dbraw/zinc/72/51/68/355725168.db2.gz FBHUQSQXLILYFZ-UHFFFAOYSA-N -1 3 293.283 -0.035 50 0 CBAAHM CNC(=O)N([O-])[C@@H]1N(C)C(=O)N(CC(=O)OC)C1(C)C ZINC000000500911 290466888 /nfs/dbraw/zinc/46/68/88/290466888.db2.gz LGQWIEYPOWYGRN-QMMMGPOBSA-N -1 3 288.304 -0.338 50 0 CBAAHM O=C([O-])CCN1CC[C@@H]2OCc3cnnn3[C@H]2C1 ZINC000299756880 304053013 /nfs/dbraw/zinc/05/30/13/304053013.db2.gz IIJXFCGEWVKQNQ-UWVGGRQHSA-N -1 3 252.274 -0.102 50 0 CBAAHM O=C(COC(=O)c1c[nH]c(=O)[n-]c1=O)Nc1ccccc1 ZINC000002637924 169817150 /nfs/dbraw/zinc/81/71/50/169817150.db2.gz AHCSOQBGNCWKES-UHFFFAOYSA-N -1 3 289.247 -0.141 50 0 CBAAHM Nc1nc([O-])c([C@]2(O)C(=O)Nc3ccc(F)cc32)s1 ZINC000017878833 372755431 /nfs/dbraw/zinc/75/54/31/372755431.db2.gz KRLMUUNNUDFOJZ-HQJQHLMTSA-N -1 3 281.268 -0.078 50 0 CBAAHM C[C@H](C(=O)N1CCOCC1)N1CCN([C@@H](C)C(=O)[O-])CC1 ZINC000051659964 184566542 /nfs/dbraw/zinc/56/65/42/184566542.db2.gz PXCNVRUELDGKTQ-NEPJUHHUSA-N -1 3 299.371 -0.676 50 0 CBAAHM O=S1(=O)CC[C@@H](NCCNC(=S)[S-])C1 ZINC000003865795 304794156 /nfs/dbraw/zinc/79/41/56/304794156.db2.gz LFUNFJCDVVXHLV-ZCFIWIBFSA-N -1 3 254.402 -0.433 50 0 CBAAHM C[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000004787313 170017789 /nfs/dbraw/zinc/01/77/89/170017789.db2.gz NLKUJNGEGZDXGO-GMSGAONNSA-N -1 3 252.270 -0.149 50 0 endogenous,in-man CBAAHM COCCNC(=O)CSc1nc2n[nH]cc2c(=O)[n-]1 ZINC000008565473 170340690 /nfs/dbraw/zinc/34/06/90/170340690.db2.gz SMCOLDSEVBLQFN-UHFFFAOYSA-N -1 3 283.313 -0.499 50 0 CBAAHM C[C@@H](O)CNC(=O)c1c([O-])nc2ccccn2c1=O ZINC000009830204 170386250 /nfs/dbraw/zinc/38/62/50/170386250.db2.gz WVKVAGFADRMALC-SSDOTTSWSA-N -1 3 263.253 -0.489 50 0 CBAAHM Cc1ccn2c(c1)nc([O-])c(C(=O)NCCCO)c2=O ZINC000009830155 170386329 /nfs/dbraw/zinc/38/63/29/170386329.db2.gz HDRAWKJDEJHPFX-UHFFFAOYSA-N -1 3 277.280 -0.179 50 0 CBAAHM Cn1cc(C(=O)NC(C2CC2)C2CC2)c(=O)[n-]c1=O ZINC000040513600 174305902 /nfs/dbraw/zinc/30/59/02/174305902.db2.gz XPTNCDDTWMPREI-UHFFFAOYSA-N -1 3 263.297 -0.008 50 0 CBAAHM Nc1nc2c(c(=O)[n-]1)CCN(C(=O)c1n[nH]cc1Cl)C2 ZINC000071765447 176262054 /nfs/dbraw/zinc/26/20/54/176262054.db2.gz BIHVDMZTOJNIQP-UHFFFAOYSA-N -1 3 294.702 -0.073 50 0 CBAAHM Cn1nnc([N-]S(=O)(=O)c2cccc(CN)c2)n1 ZINC000127162091 544456985 /nfs/dbraw/zinc/45/69/85/544456985.db2.gz BNNLUHQCZYPUIB-UHFFFAOYSA-N -1 3 268.302 -0.530 50 0 CBAAHM Cn1nnc([N-]S(=O)(=O)c2ccc(F)c(CN)c2)n1 ZINC000127163765 544455651 /nfs/dbraw/zinc/45/56/51/544455651.db2.gz FIMWVGMRUXUMII-UHFFFAOYSA-N -1 3 286.292 -0.391 50 0 CBAAHM CSCC(=O)N1CCN(c2cc(=O)[n-]c(N)n2)CC1 ZINC000426739064 420266042 /nfs/dbraw/zinc/26/60/42/420266042.db2.gz NVNPHHDMINTIQU-UHFFFAOYSA-N -1 3 283.357 -0.224 50 0 CBAAHM Nc1nc(N2CCN(C(=O)[C@H]3CCOC3)CC2)cc(=O)[n-]1 ZINC000426633925 420266946 /nfs/dbraw/zinc/26/69/46/420266946.db2.gz MYURCOKRLJODNQ-VIFPVBQESA-N -1 3 293.327 -0.551 50 0 CBAAHM CN1CC2(CC1=O)CCN(Cc1cc(=O)[n-]c(=O)[nH]1)CC2 ZINC000072454572 276883494 /nfs/dbraw/zinc/88/34/94/276883494.db2.gz LYZWMKAYSWIKPI-UHFFFAOYSA-N -1 3 292.339 -0.493 50 0 CBAAHM CC(C)C[C@@H]1COCCN1C(=O)c1cc(=O)[n-]c(=O)[nH]1 ZINC000215832307 279038735 /nfs/dbraw/zinc/03/87/35/279038735.db2.gz DZQWBVRWESBIRA-SECBINFHSA-N -1 3 281.312 -0.050 50 0 CBAAHM CCn1c(=O)cc([O-])c2c(=O)n(C)c(=O)n(C)c21 ZINC000001427962 281594542 /nfs/dbraw/zinc/59/45/42/281594542.db2.gz AIAYUASEXGBUST-UHFFFAOYSA-N -1 3 251.242 -0.876 50 0 CBAAHM CN(C)[C@@H]1C[C@@H](CO)N(Cc2c[nH]nc2C(=O)[O-])C1 ZINC000216330408 289335866 /nfs/dbraw/zinc/33/58/66/289335866.db2.gz PIMLFGVGQOKUCM-ZJUUUORDSA-N -1 3 268.317 -0.395 50 0 CBAAHM Cn1cnc(S(=O)(=O)[N-][C@@H]2C(=O)NCC2(C)C)c1 ZINC000585094250 570392371 /nfs/dbraw/zinc/39/23/71/570392371.db2.gz WREVQRNKAOHBJA-MRVPVSSYSA-N -1 3 272.330 -0.777 50 0 CBAAHM CN(C)CCN(CC(=O)[O-])C(=O)c1cncn1C ZINC000230739327 790437764 /nfs/dbraw/zinc/43/77/64/790437764.db2.gz WEHZOEVJDRBQQQ-UHFFFAOYSA-N -1 3 254.290 -0.492 50 0 CBAAHM O=C(NC[C@H]1CCCO1)N1CCN2C(=O)[N-]C(=O)[C@H]2C1 ZINC000095996654 185061301 /nfs/dbraw/zinc/06/13/01/185061301.db2.gz OFWJIFFVOLHSOS-RKDXNWHRSA-N -1 3 282.300 -0.889 50 0 CBAAHM O=C(Nc1cnn([C@H]2CCOC2)c1)c1cc(=O)[n-]c(=O)[nH]1 ZINC000096123177 185103066 /nfs/dbraw/zinc/10/30/66/185103066.db2.gz FVKDGLJSMXMXIZ-QMMMGPOBSA-N -1 3 291.267 -0.527 50 0 CBAAHM CCOC([O-])=NC(=O)c1cn2c(nc1=O)OCC2 ZINC000001400766 351302719 /nfs/dbraw/zinc/30/27/19/351302719.db2.gz IRAPMJAJVPUXKW-UHFFFAOYSA-N -1 3 253.214 -0.478 50 0 CBAAHM CCOC(=O)[N-]C(=O)c1cn2c(nc1=O)OCC2 ZINC000001400766 351302723 /nfs/dbraw/zinc/30/27/23/351302723.db2.gz IRAPMJAJVPUXKW-UHFFFAOYSA-N -1 3 253.214 -0.478 50 0 CBAAHM NC(=O)c1ccc(NC(=O)CC[C@H]2NC(=O)[N-]C2=O)cc1 ZINC000012922293 351335167 /nfs/dbraw/zinc/33/51/67/351335167.db2.gz MZMYIUWYMBPCMX-SECBINFHSA-N -1 3 290.279 -0.288 50 0 CBAAHM Cn1ncnc1C([O-])(c1ncnn1C)C(F)(F)F ZINC000012769487 351335181 /nfs/dbraw/zinc/33/51/81/351335181.db2.gz WUSGRCQSSQYROM-UHFFFAOYSA-N -1 3 262.195 -0.258 50 0 CBAAHM CC(C)[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)[O-] ZINC000002575495 351310077 /nfs/dbraw/zinc/31/00/77/351310077.db2.gz VLDVBZICYBVQHB-IUCAKERBSA-N -1 3 254.290 -0.495 50 0 endogenous,in-man CBAAHM CC(C)[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)[O-] ZINC000002575495 351310080 /nfs/dbraw/zinc/31/00/80/351310080.db2.gz VLDVBZICYBVQHB-IUCAKERBSA-N -1 3 254.290 -0.495 50 0 endogenous,in-man CBAAHM N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000002575126 351310706 /nfs/dbraw/zinc/31/07/06/351310706.db2.gz ROHDXJUFQVRDAV-UWVGGRQHSA-N -1 3 252.270 -0.882 50 0 endogenous,in-man CBAAHM CCN(CC)S(=O)(=O)c1c(C)[nH]c(=O)[n-]c1=O ZINC000003142464 351311791 /nfs/dbraw/zinc/31/17/91/351311791.db2.gz XVVIHDRIQRVVAZ-UHFFFAOYSA-N -1 3 261.303 -0.598 50 0 CBAAHM NC(=O)NC(=O)COC(=O)c1ccc([O-])cc1O ZINC000003529511 351314525 /nfs/dbraw/zinc/31/45/25/351314525.db2.gz VXFDSZWVFXIIQC-UHFFFAOYSA-N -1 3 254.198 -0.551 50 0 CBAAHM C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000003590784 351314614 /nfs/dbraw/zinc/31/46/14/351314614.db2.gz NLKUJNGEGZDXGO-XCBNKYQSSA-N -1 3 252.270 -0.149 50 0 endogenous,in-man CBAAHM CCOC(=O)c1c(C)nc(=O)[n-]c1SCC(N)=O ZINC000004317566 351317681 /nfs/dbraw/zinc/31/76/81/351317681.db2.gz GJRAQDIEQTWFMB-UHFFFAOYSA-N -1 3 271.298 -0.168 50 0 CBAAHM COCCNC(=O)C[N-]S(=O)(=O)c1ccccc1F ZINC000032975375 351381510 /nfs/dbraw/zinc/38/15/10/351381510.db2.gz SGQHNTDSYJPOJB-UHFFFAOYSA-N -1 3 290.316 -0.133 50 0 CBAAHM Cc1cc(CN(C)C(=O)C[C@H]2NC(=O)[N-]C2=O)no1 ZINC000042400889 351431019 /nfs/dbraw/zinc/43/10/19/351431019.db2.gz PCIFXJLODOKUFR-MRVPVSSYSA-N -1 3 266.257 -0.460 50 0 CBAAHM Cc1csc(NC(=O)C[C@H]2NC(=O)[N-]C2=O)n1 ZINC000042848703 351439238 /nfs/dbraw/zinc/43/92/38/351439238.db2.gz LMHVBACXFRMYBN-RXMQYKEDSA-N -1 3 254.271 -0.012 50 0 CBAAHM CN(C)c1ccc(NC(=O)C[C@H]2NC(=O)[N-]C2=O)cn1 ZINC000048421840 351472295 /nfs/dbraw/zinc/47/22/95/351472295.db2.gz QVMZUXJNBJGLMV-MRVPVSSYSA-N -1 3 277.284 -0.316 50 0 CBAAHM CC(C)CN(CC(N)=O)Cc1nc2c(cnn2C)c(=O)[n-]1 ZINC000052827435 351522213 /nfs/dbraw/zinc/52/22/13/351522213.db2.gz CIEIDLMUOMLNSL-UHFFFAOYSA-N -1 3 292.343 -0.400 50 0 CBAAHM CN(C)C(=O)CN(C)Cc1nc2c(cnn2C)c(=O)[n-]1 ZINC000054417816 351536092 /nfs/dbraw/zinc/53/60/92/351536092.db2.gz CLMHQPPVJAILRW-UHFFFAOYSA-N -1 3 278.316 -0.823 50 0 CBAAHM O=C(CN1CCCCCC1)NCCn1[n-]c(=O)ccc1=O ZINC000065394508 351589080 /nfs/dbraw/zinc/58/90/80/351589080.db2.gz WIBVBWRELNQTIR-UHFFFAOYSA-N -1 3 294.355 -0.059 50 0 CBAAHM CCC[C@H]1COCCN1C(=O)CN1CC(=O)[N-]C1=O ZINC000067786088 351611183 /nfs/dbraw/zinc/61/11/83/351611183.db2.gz BCHGWLPYAORQCN-VIFPVBQESA-N -1 3 269.301 -0.434 50 0 CBAAHM CS(=O)(=O)NC1CCN(CCC(=O)[O-])CC1 ZINC000069485350 351629201 /nfs/dbraw/zinc/62/92/01/351629201.db2.gz NGCSOOXPXZBWMC-UHFFFAOYSA-N -1 3 250.320 -0.525 50 0 CBAAHM O=C([O-])[C@@H]1CNCCN(C(=O)CCCn2ccnc2)C1 ZINC000097602287 351778348 /nfs/dbraw/zinc/77/83/48/351778348.db2.gz MBCJHWGDLPYHIW-LLVKDONJSA-N -1 3 280.328 -0.204 50 0 CBAAHM Cc1nc([C@H](C)[N-]S(=O)(=O)N2CCO[C@@H](C)C2)no1 ZINC000221696699 352241133 /nfs/dbraw/zinc/24/11/33/352241133.db2.gz CGJKARWKJGDAHV-YUMQZZPRSA-N -1 3 290.345 -0.006 50 0 CBAAHM C[C@@H](Cc1ccncc1)NC(=O)c1c[nH]c(=O)[n-]c1=O ZINC000215091712 352230511 /nfs/dbraw/zinc/23/05/11/352230511.db2.gz VSRTXBTZJCFPIP-QMMMGPOBSA-N -1 3 274.280 -0.181 50 0 CBAAHM Cc1noc(C)c1S(=O)(=O)[N-]CCn1nccn1 ZINC000238884666 352315527 /nfs/dbraw/zinc/31/55/27/352315527.db2.gz PUXAFIDGUMSMGX-UHFFFAOYSA-N -1 3 271.302 -0.139 50 0 CBAAHM C[C@H]1CCCN1CC(=O)N(CCN(C)C)CC(=O)[O-] ZINC000237575486 352307197 /nfs/dbraw/zinc/30/71/97/352307197.db2.gz VQLJALFKNGJJGH-NSHDSACASA-N -1 3 271.361 -0.055 50 0 CBAAHM C[N-]S(=O)(=O)c1ccc(C(=O)N2CCN[C@@H](C)C2)o1 ZINC000155244238 188193210 /nfs/dbraw/zinc/19/32/10/188193210.db2.gz LUVJRHXQXHLTNX-QMMMGPOBSA-N -1 3 287.341 -0.378 50 0 CBAAHM CN(C)[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)CCc2ccnn2C)C1 ZINC000426420584 354242203 /nfs/dbraw/zinc/24/22/03/354242203.db2.gz JWYUBWWIGHLKAM-NEPJUHHUSA-N -1 3 294.355 -0.032 50 0 CBAAHM C[C@@H](C(=O)[O-])N1CCN(C(=O)CN2CCCC2)CC1 ZINC000237489143 189878441 /nfs/dbraw/zinc/87/84/41/189878441.db2.gz MWCPKHUWSXKCNO-NSHDSACASA-N -1 3 269.345 -0.301 50 0 CBAAHM O=C1c2ccccc2C(=O)N1c1c[nH]c(=O)[n-]c1=O ZINC000001764952 372753179 /nfs/dbraw/zinc/75/31/79/372753179.db2.gz DQCXJNJOELHPGW-UHFFFAOYSA-N -1 3 257.205 -0.136 50 0 CBAAHM C[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000004787311 170017842 /nfs/dbraw/zinc/01/78/42/170017842.db2.gz NLKUJNGEGZDXGO-OIBJUYFYSA-N -1 3 252.270 -0.149 50 0 endogenous,in-man CBAAHM Cc1cccn2c(=O)c(C(=O)NCCCO)c([O-])nc12 ZINC000009830112 170386458 /nfs/dbraw/zinc/38/64/58/170386458.db2.gz AANUOFBSHPQFSL-UHFFFAOYSA-N -1 3 277.280 -0.179 50 0 CBAAHM Cc1cc(C)n(CCNC(=O)c2c[n-]nn2)c(=O)n1 ZINC000072157737 176329203 /nfs/dbraw/zinc/32/92/03/176329203.db2.gz DZZBRFGNMAKRFQ-UHFFFAOYSA-N -1 3 262.273 -0.592 50 0 CBAAHM Cc1cc(C)n(CCNC(=O)c2cnn[n-]2)c(=O)n1 ZINC000072157737 176329205 /nfs/dbraw/zinc/32/92/05/176329205.db2.gz DZZBRFGNMAKRFQ-UHFFFAOYSA-N -1 3 262.273 -0.592 50 0 CBAAHM Cc1cc(C)n(CCNC(=O)c2cn[n-]n2)c(=O)n1 ZINC000072157737 176329207 /nfs/dbraw/zinc/32/92/07/176329207.db2.gz DZZBRFGNMAKRFQ-UHFFFAOYSA-N -1 3 262.273 -0.592 50 0 CBAAHM CCn1cc(NC(=O)C[C@@H]2NC(=O)[N-]C2=O)ccc1=O ZINC000049092826 419448015 /nfs/dbraw/zinc/44/80/15/419448015.db2.gz RYQOVZIBNKHZAB-QMMMGPOBSA-N -1 3 278.268 -0.595 50 0 CBAAHM C[C@]1(O)CCN(C(=O)c2ccc3n[n-]nc3c2)C[C@@H]1O ZINC000096150327 419473769 /nfs/dbraw/zinc/47/37/69/419473769.db2.gz XMLVXJHQJPPAPC-AAEUAGOBSA-N -1 3 276.296 -0.084 50 0 CBAAHM O=C(CN1C[C@@H]2CC[C@H]1C2)NCc1n[nH]c(=O)[n-]1 ZINC000670473302 544794941 /nfs/dbraw/zinc/79/49/41/544794941.db2.gz OGUKBSUFMAFQHM-SFYZADRCSA-N -1 3 251.290 -0.389 50 0 CBAAHM CCO[C@@H](C)C(=O)NCCNc1nc(C)cc(=O)[n-]1 ZINC000426517975 420266650 /nfs/dbraw/zinc/26/66/50/420266650.db2.gz SQQOSLVABWCHJM-VIFPVBQESA-N -1 3 268.317 0.444 50 0 CBAAHM CN1[C@@H]2CC[C@H]1CCN(C(=O)Cc1n[nH]c(=O)[n-]1)C2 ZINC000067722988 290317313 /nfs/dbraw/zinc/31/73/13/290317313.db2.gz JUUUVQWHWMCYQH-DTWKUNHWSA-N -1 3 265.317 -0.664 50 0 CBAAHM Cn1c(=O)c2[n-]c(=O)cc(C(F)(F)F)c2n(C)c1=O ZINC000012336525 294137124 /nfs/dbraw/zinc/13/71/24/294137124.db2.gz DMTVWBHUOAKNSL-UHFFFAOYSA-N -1 3 275.186 -0.056 50 0 CBAAHM CC(C)C[C@@H](N)C(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000001786143 336122811 /nfs/dbraw/zinc/12/28/11/336122811.db2.gz JYOAXOMPIXKMKK-HTQZYQBOSA-N -1 3 259.306 -0.805 50 0 endogenous,in-man CBAAHM Cn1cnc(S(=O)(=O)[N-][C@H]2C(=O)NCC2(C)C)c1 ZINC000585094251 570392364 /nfs/dbraw/zinc/39/23/64/570392364.db2.gz WREVQRNKAOHBJA-QMMMGPOBSA-N -1 3 272.330 -0.777 50 0 CBAAHM CC[C@H](C)NC(=O)CN1CCN([C@H](C)C(=O)[O-])CC1 ZINC000051659448 597072942 /nfs/dbraw/zinc/07/29/42/597072942.db2.gz MYLRDEWZDCUIEC-WDEREUQCSA-N -1 3 271.361 -0.008 50 0 CBAAHM C[C@H](Cn1cccn1)C(=O)NCCc1nc(N)cc(=O)[n-]1 ZINC000952871962 790934349 /nfs/dbraw/zinc/93/43/49/790934349.db2.gz DYNBWRLJAOMWKD-SECBINFHSA-N -1 3 290.327 -0.044 50 0 CBAAHM CC[C@H](C(=O)N1CCN(CC(=O)[O-])C(=O)C1)N(C)CC ZINC000952873124 790934462 /nfs/dbraw/zinc/93/44/62/790934462.db2.gz URAFZIRQRSCAHT-SNVBAGLBSA-N -1 3 285.344 -0.528 50 0 CBAAHM CN1CCN(C[C@H]2CCCN(C(=O)NCC(=O)[O-])C2)CC1 ZINC001506400053 921576215 /nfs/dbraw/zinc/57/62/15/921576215.db2.gz HFCKYNZTVRWZPO-GFCCVEGCSA-N -1 3 298.387 -0.260 50 0 CBAAHM Cc1nc(CN2CC[C@H](CO)[C@@H](O)C2)cc(=O)[n-]1 ZINC001529173582 922879162 /nfs/dbraw/zinc/87/91/62/922879162.db2.gz MPHFYGRMFXOXLN-KOLCDFICSA-N -1 3 253.302 -0.334 50 0 CBAAHM Cc1nc(C2(NC(=O)C[C@H]3NC(=O)[N-]C3=O)CCC2)no1 ZINC000097915177 230387642 /nfs/dbraw/zinc/38/76/42/230387642.db2.gz NNDSHDGFFKSUDW-SSDOTTSWSA-N -1 3 293.283 -0.528 50 0 CBAAHM COCCn1cc(NC(=O)CC[C@@H]2NC(=O)[N-]C2=O)cn1 ZINC000097915071 230387725 /nfs/dbraw/zinc/38/77/25/230387725.db2.gz XRIPZEUHIISJLT-VIFPVBQESA-N -1 3 295.299 -0.544 50 0 CBAAHM O=C(C[C@@H]1NC(=O)[N-]C1=O)Nc1nnc(C2CC2)s1 ZINC000097922819 230387876 /nfs/dbraw/zinc/38/78/76/230387876.db2.gz GQUGQRDXHJTOAB-YFKPBYRVSA-N -1 3 281.297 -0.048 50 0 CBAAHM Cc1nn(C)c(C)c1[C@@H](C)NC(=O)C[C@@H]1NC(=O)[N-]C1=O ZINC000097985450 230388901 /nfs/dbraw/zinc/38/89/01/230388901.db2.gz QZNILDRRYHYOND-MUWHJKNJSA-N -1 3 293.327 -0.188 50 0 CBAAHM O=C(c1[n-]c(=O)nc2ccccc21)N1CCOC[C@@H]1CO ZINC000220571521 230397526 /nfs/dbraw/zinc/39/75/26/230397526.db2.gz ICRPTOCYSSTQGG-VIFPVBQESA-N -1 3 289.291 -0.244 50 0 CBAAHM O=C(NC[C@@H]1CCCO1)N1CCN2C(=O)[N-]C(=O)[C@H]2C1 ZINC000095996655 185061205 /nfs/dbraw/zinc/06/12/05/185061205.db2.gz OFWJIFFVOLHSOS-DTWKUNHWSA-N -1 3 282.300 -0.889 50 0 CBAAHM CSC[C@](C)(O)C[N-]S(=O)(=O)c1cn(C)cn1 ZINC000096025971 185066310 /nfs/dbraw/zinc/06/63/10/185066310.db2.gz RQFPPAYAXYWCLN-SECBINFHSA-N -1 3 279.387 -0.188 50 0 CBAAHM Cn1cnc(S(=O)(=O)[N-]C[C@](C)(O)C2CC2)c1 ZINC000096025826 185066319 /nfs/dbraw/zinc/06/63/19/185066319.db2.gz WCFGWNGOCXJIJQ-JTQLQIEISA-N -1 3 259.331 -0.141 50 0 CBAAHM Cc1nnc([C@H](C)NC(=O)c2cnc(C)[n-]c2=O)[nH]1 ZINC000091326767 180135155 /nfs/dbraw/zinc/13/51/55/180135155.db2.gz FJHUWPZLSMKMIH-YFKPBYRVSA-N -1 3 262.273 -0.004 50 0 CBAAHM Cc1nc([C@H](C)NC(=O)c2cnc(C)[n-]c2=O)n[nH]1 ZINC000091326767 180135156 /nfs/dbraw/zinc/13/51/56/180135156.db2.gz FJHUWPZLSMKMIH-YFKPBYRVSA-N -1 3 262.273 -0.004 50 0 CBAAHM Cc1nnc([C@@H](C)NC(=O)c2cnc(C)[n-]c2=O)[nH]1 ZINC000091326763 180135383 /nfs/dbraw/zinc/13/53/83/180135383.db2.gz FJHUWPZLSMKMIH-RXMQYKEDSA-N -1 3 262.273 -0.004 50 0 CBAAHM Cc1nc([C@@H](C)NC(=O)c2cnc(C)[n-]c2=O)n[nH]1 ZINC000091326763 180135386 /nfs/dbraw/zinc/13/53/86/180135386.db2.gz FJHUWPZLSMKMIH-RXMQYKEDSA-N -1 3 262.273 -0.004 50 0 CBAAHM Cc1cnn(CCNC(=O)CC[C@H]2NC(=O)[N-]C2=O)c1 ZINC000091526447 180179202 /nfs/dbraw/zinc/17/92/02/180179202.db2.gz QCCWZDFLLMRUTR-SECBINFHSA-N -1 3 279.300 -0.704 50 0 CBAAHM CC(=O)NCC[N-]S(=O)(=O)c1cccc2nonc21 ZINC000012389503 351333956 /nfs/dbraw/zinc/33/39/56/351333956.db2.gz VFKOXEXAZDHLKL-UHFFFAOYSA-N -1 3 284.297 -0.363 50 0 CBAAHM CCc1c([O-])c2c(=O)n(C)c(=O)n(C)c2n(C)c1=O ZINC000000086260 351298277 /nfs/dbraw/zinc/29/82/77/351298277.db2.gz OGWNWJCETDRJGE-UHFFFAOYSA-N -1 3 265.269 -0.796 50 0 CBAAHM COCCn1c(N)c(Br)c(=O)[n-]c1=O ZINC000003273929 351312847 /nfs/dbraw/zinc/31/28/47/351312847.db2.gz UGMDAXMHQYFURQ-UHFFFAOYSA-N -1 3 264.079 -0.472 50 0 CBAAHM CC(=O)COC(=O)Cn1[n-]c(=O)c2ccccc2c1=O ZINC000003502284 351314288 /nfs/dbraw/zinc/31/42/88/351314288.db2.gz HHELRXQPHWKYHH-UHFFFAOYSA-N -1 3 276.248 -0.178 50 0 CBAAHM CSCC[C@@H](N[C@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000004298572 351317977 /nfs/dbraw/zinc/31/79/77/351317977.db2.gz VLAATOYJQDWNBL-JGVFFNPUSA-N -1 3 267.372 -0.031 50 0 CBAAHM CCOC(=O)c1cnc(N2CCN(C)CC2)[n-]c1=O ZINC000004385460 351319111 /nfs/dbraw/zinc/31/91/11/351319111.db2.gz OMOMIJPCAJTXNJ-UHFFFAOYSA-N -1 3 266.301 -0.302 50 0 CBAAHM CS(=O)(=O)[N-]c1ccc(N2CCNCC2)nn1 ZINC000012359790 351332146 /nfs/dbraw/zinc/33/21/46/351332146.db2.gz AFCGXSDAFXQRRZ-UHFFFAOYSA-N -1 3 257.319 -0.742 50 0 CBAAHM CCOC(=O)CNC(=O)Nc1nc([O-])c(C(C)C)o1 ZINC000014248797 351339390 /nfs/dbraw/zinc/33/93/90/351339390.db2.gz OSUXVZGVSFIOJR-QMMMGPOBSA-N -1 3 271.273 -0.214 50 0 CBAAHM O=C(CSc1nc2n[nH]cc2c(=O)[n-]1)N1CCOCC1 ZINC000018113948 351347805 /nfs/dbraw/zinc/34/78/05/351347805.db2.gz MPNCDXAPWHSZFC-UHFFFAOYSA-N -1 3 295.324 -0.403 50 0 CBAAHM C[C@H](C(=O)[O-])N1CCN([C@H](C)C(=O)N2CCOCC2)CC1 ZINC000051659968 351510731 /nfs/dbraw/zinc/51/07/31/351510731.db2.gz PXCNVRUELDGKTQ-VXGBXAGGSA-N -1 3 299.371 -0.676 50 0 CBAAHM O=C(NCc1cccnc1-n1cncn1)c1c[n-]nn1 ZINC000048892426 351481154 /nfs/dbraw/zinc/48/11/54/351481154.db2.gz FAYWNZZIBAKGQH-UHFFFAOYSA-N -1 3 270.256 -0.290 50 0 CBAAHM O=C(NCc1cccnc1-n1cncn1)c1cnn[n-]1 ZINC000048892426 351481157 /nfs/dbraw/zinc/48/11/57/351481157.db2.gz FAYWNZZIBAKGQH-UHFFFAOYSA-N -1 3 270.256 -0.290 50 0 CBAAHM O=C(NCc1cccnc1-n1cncn1)c1cn[n-]n1 ZINC000048892426 351481162 /nfs/dbraw/zinc/48/11/62/351481162.db2.gz FAYWNZZIBAKGQH-UHFFFAOYSA-N -1 3 270.256 -0.290 50 0 CBAAHM C[C@@]1(c2ccc(S(N)(=O)=O)cc2)NC(=O)[N-]C1=O ZINC000057218399 351552478 /nfs/dbraw/zinc/55/24/78/351552478.db2.gz FESXHSNRDOBCFP-JTQLQIEISA-N -1 3 269.282 -0.611 50 0 CBAAHM COC(=O)c1sccc1S(=O)(=O)[N-][C@@H](C)C(N)=O ZINC000058264770 351558149 /nfs/dbraw/zinc/55/81/49/351558149.db2.gz ASHKEDWKHCJQTA-YFKPBYRVSA-N -1 3 292.338 -0.313 50 0 CBAAHM CCOC(=O)C([O-])(C(=O)OCC)[C@H](OC)OCC ZINC000071777110 351643967 /nfs/dbraw/zinc/64/39/67/351643967.db2.gz RAOHIJAHJDCPCY-SNVBAGLBSA-N -1 3 264.274 -0.147 50 0 CBAAHM O=c1[n-]c(NCCCN2CCOCC2)nc2c1CCNC2 ZINC000082120018 351710801 /nfs/dbraw/zinc/71/08/01/351710801.db2.gz PDODMSHJKIVFHM-UHFFFAOYSA-N -1 3 293.371 -0.450 50 0 CBAAHM CCOC(=O)[C@H](C)N1CCN2C(=O)[N-]C(=O)[C@@H]2C1 ZINC000095407447 351770976 /nfs/dbraw/zinc/77/09/76/351770976.db2.gz FAYHSVPGYIHYGO-YUMQZZPRSA-N -1 3 255.274 -0.826 50 0 CBAAHM Cc1ccc(S(=O)(=O)[N-]CC(=O)NCCO)c(F)c1 ZINC000095461881 351772301 /nfs/dbraw/zinc/77/23/01/351772301.db2.gz JBUHQGQXHBWNQV-UHFFFAOYSA-N -1 3 290.316 -0.479 50 0 CBAAHM CN1c2ccccc2[C@](O)(c2sc(N)nc2[O-])C1=O ZINC000096315796 351774771 /nfs/dbraw/zinc/77/47/71/351774771.db2.gz TWYMGBBLAGNAOD-UFBFGSQYSA-N -1 3 277.305 -0.193 50 0 CBAAHM COc1cccc(C(=O)NCCNC(N)=O)c1[O-] ZINC000132969894 351896251 /nfs/dbraw/zinc/89/62/51/351896251.db2.gz GCDXPWGKNCUFDK-UHFFFAOYSA-N -1 3 253.258 -0.201 50 0 CBAAHM CC(=O)N1CCC[C@H]1C(=O)NCCc1nc(C)cc(=O)[n-]1 ZINC000219296369 352237269 /nfs/dbraw/zinc/23/72/69/352237269.db2.gz FALFUXFMHKWXQM-NSHDSACASA-N -1 3 292.339 -0.252 50 0 CBAAHM CC(C)Cc1cc(C(=O)N[C@@H]2CCOC[C@H]2O)[n-]c(=O)n1 ZINC000219411476 352238186 /nfs/dbraw/zinc/23/81/86/352238186.db2.gz FWXZNAPOOGTFTO-ZYHUDNBSSA-N -1 3 295.339 -0.152 50 0 CBAAHM Cc1cc(C[C@H](C)NC(=O)c2cn(C)c(=O)[n-]c2=O)[nH]n1 ZINC000221341826 352240736 /nfs/dbraw/zinc/24/07/36/352240736.db2.gz ZOCYLLYVYKXVRQ-ZETCQYMHSA-N -1 3 291.311 -0.534 50 0 CBAAHM CCCn1cnnc1[C@H](C)NC(=O)c1cc(=O)[n-]c(=O)[nH]1 ZINC000215701806 352230222 /nfs/dbraw/zinc/23/02/22/352230222.db2.gz RGYPWGYCLRFARP-ZETCQYMHSA-N -1 3 292.299 -0.444 50 0 CBAAHM CCCn1cc(CNC(=O)CN2CC(=O)[N-]C2=O)cn1 ZINC000223303583 352242742 /nfs/dbraw/zinc/24/27/42/352242742.db2.gz JYBJTLWPCXZJCA-UHFFFAOYSA-N -1 3 279.300 -0.539 50 0 CBAAHM CN(C)S(=O)(=O)[N-]Cc1nc(-c2cnn(C)c2)no1 ZINC000575615098 354936816 /nfs/dbraw/zinc/93/68/16/354936816.db2.gz BPPOZBMSHOMJFY-UHFFFAOYSA-N -1 3 286.317 -0.634 50 0 CBAAHM Cc1nn(C)cc1C(=O)NCCc1nc(N)cc(=O)[n-]1 ZINC000584885907 355041671 /nfs/dbraw/zinc/04/16/71/355041671.db2.gz DLUPIEVWIDQKQC-UHFFFAOYSA-N -1 3 276.300 -0.221 50 0 CBAAHM O=C1[C@@H]2[C@H]3C[C@H]([C@H](O)[C@@H]3O)[C@@H]2C(=O)N1c1ccccc1[O-] ZINC000005344670 170088295 /nfs/dbraw/zinc/08/82/95/170088295.db2.gz HQQDXKDIQWQEPU-BBRXFSAJSA-N -1 3 289.287 -0.131 50 0 CBAAHM CC(C)C[C@@H](NC(=O)[C@H](N)Cc1c[nH]cn1)C(=O)[O-] ZINC000008469300 170337086 /nfs/dbraw/zinc/33/70/86/170337086.db2.gz MMFKFJORZBJVNF-NXEZZACHSA-N -1 3 268.317 -0.105 50 0 endogenous,in-man CBAAHM CC(C)C[C@@H](NC(=O)[C@H](N)Cc1cnc[nH]1)C(=O)[O-] ZINC000008469300 170337087 /nfs/dbraw/zinc/33/70/87/170337087.db2.gz MMFKFJORZBJVNF-NXEZZACHSA-N -1 3 268.317 -0.105 50 0 endogenous,in-man CBAAHM NC(=O)c1ccccc1NC(=O)C(=O)[N-]c1nc(N)n[nH]1 ZINC000008653659 170344040 /nfs/dbraw/zinc/34/40/40/170344040.db2.gz GJECZWIUEFUNOS-UHFFFAOYSA-N -1 3 289.255 -0.937 50 0 CBAAHM CCN(CC)CCNNC(C)=C1C(=O)[N-]C(=O)NC1=O ZINC000009350568 170373597 /nfs/dbraw/zinc/37/35/97/170373597.db2.gz RHNMUJGPTGCZSD-UHFFFAOYSA-N -1 3 283.332 -0.097 50 0 CBAAHM CC[C@@H](CO)NC(=O)c1c([O-])nc2ccccn2c1=O ZINC000009830205 170386283 /nfs/dbraw/zinc/38/62/83/170386283.db2.gz AYZBRTLSFIOTOM-QMMMGPOBSA-N -1 3 277.280 -0.099 50 0 CBAAHM O=C(NCCOCCO)c1c([O-])nc2ccccn2c1=O ZINC000020356060 171156978 /nfs/dbraw/zinc/15/69/78/171156978.db2.gz ITBLEXSJTPRVMR-UHFFFAOYSA-N -1 3 293.279 -0.861 50 0 CBAAHM CC[C@@H](C)[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)[O-] ZINC000040439616 174262841 /nfs/dbraw/zinc/26/28/41/174262841.db2.gz IDXZDKMBEXLFMB-JEZHCXPESA-N -1 3 268.317 -0.105 50 0 endogenous,in-vitro CBAAHM CC[C@@H](C)[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)[O-] ZINC000040439616 174262843 /nfs/dbraw/zinc/26/28/43/174262843.db2.gz IDXZDKMBEXLFMB-JEZHCXPESA-N -1 3 268.317 -0.105 50 0 endogenous,in-vitro CBAAHM O=c1cc(CN2CCO[C@H](C(F)(F)F)C2)[nH]c(=O)[n-]1 ZINC000071746711 176258901 /nfs/dbraw/zinc/25/89/01/176258901.db2.gz YVXPJINGGDYVQE-ZETCQYMHSA-N -1 3 279.218 -0.174 50 0 CBAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H]1CCOC[C@H]1O ZINC000222547116 544490470 /nfs/dbraw/zinc/49/04/70/544490470.db2.gz BJTMBCMOQMUBFB-RKDXNWHRSA-N -1 3 276.314 -0.280 50 0 CBAAHM CN(CC(=O)Nc1ncccc1[O-])[C@@H]1CCS(=O)(=O)C1 ZINC000044909995 419434462 /nfs/dbraw/zinc/43/44/62/419434462.db2.gz JYZXRHACQRYWQX-SECBINFHSA-N -1 3 299.352 -0.155 50 0 CBAAHM O=C(NCC1(CN2CCOCC2)CC1)c1c[n-]nn1 ZINC000534576651 328310121 /nfs/dbraw/zinc/31/01/21/328310121.db2.gz MBJIHZVMLBPYCZ-UHFFFAOYSA-N -1 3 265.317 -0.353 50 0 CBAAHM O=C(NCC1(CN2CCOCC2)CC1)c1cnn[n-]1 ZINC000534576651 328310123 /nfs/dbraw/zinc/31/01/23/328310123.db2.gz MBJIHZVMLBPYCZ-UHFFFAOYSA-N -1 3 265.317 -0.353 50 0 CBAAHM O=C(NCC1(CN2CCOCC2)CC1)c1cn[n-]n1 ZINC000534576651 328310125 /nfs/dbraw/zinc/31/01/25/328310125.db2.gz MBJIHZVMLBPYCZ-UHFFFAOYSA-N -1 3 265.317 -0.353 50 0 CBAAHM Cc1cc(C(=O)NC2CCN(CC(N)=O)CC2)c([O-])cn1 ZINC000534581456 328311920 /nfs/dbraw/zinc/31/19/20/328311920.db2.gz GFNQQIRNSOYVBA-UHFFFAOYSA-N -1 3 292.339 -0.225 50 0 CBAAHM Cc1[n-][nH]c(=O)c1CC(=O)N[C@H]1COC[C@@H]1N1CCCC1 ZINC000534673889 328349146 /nfs/dbraw/zinc/34/91/46/328349146.db2.gz PYTNJNUTECKVOK-RYUDHWBXSA-N -1 3 294.355 -0.054 50 0 CBAAHM Cc1nn(C)c(C)c1[C@H](C)NC(=O)C[C@H]1NC(=O)[N-]C1=O ZINC000097985449 534823126 /nfs/dbraw/zinc/82/31/26/534823126.db2.gz QZNILDRRYHYOND-IMTBSYHQSA-N -1 3 293.327 -0.188 50 0 CBAAHM CC[C@H](C)[C@H](NC(=O)[C@H](N)Cc1c[nH]cn1)C(=O)[O-] ZINC000006024696 574412640 /nfs/dbraw/zinc/41/26/40/574412640.db2.gz IDXZDKMBEXLFMB-SFGNSQDASA-N -1 3 268.317 -0.105 50 0 endogenous,in-man CBAAHM CC[C@H](C)[C@H](NC(=O)[C@H](N)Cc1cnc[nH]1)C(=O)[O-] ZINC000006024696 574412641 /nfs/dbraw/zinc/41/26/41/574412641.db2.gz IDXZDKMBEXLFMB-SFGNSQDASA-N -1 3 268.317 -0.105 50 0 endogenous,in-man CBAAHM COc1ccc(C)cc1Cn1c([O-])c(C(N)=O)[nH]c1=O ZINC000888098000 584483349 /nfs/dbraw/zinc/48/33/49/584483349.db2.gz WVTOHHJIRUQTKP-JTQLQIEISA-N -1 3 277.280 -0.091 50 0 CBAAHM O=C(NC[C@H](O)C(F)(F)F)c1cnncc1[O-] ZINC000952877944 790933274 /nfs/dbraw/zinc/93/32/74/790933274.db2.gz WYXWCUFGNQNANR-LURJTMIESA-N -1 3 251.164 -0.165 50 0 CBAAHM O=C(c1[n-]c(=O)nc2ccccc21)N1CCOC[C@H]1CO ZINC000220571589 230397417 /nfs/dbraw/zinc/39/74/17/230397417.db2.gz ICRPTOCYSSTQGG-SECBINFHSA-N -1 3 289.291 -0.244 50 0 CBAAHM O=C(CC[C@@H]1NC(=O)[N-]C1=O)NCC[C@@H]1CCCO1 ZINC000097637175 185641479 /nfs/dbraw/zinc/64/14/79/185641479.db2.gz VLSBCQVAMBTSEY-IUCAKERBSA-N -1 3 269.301 -0.340 50 0 CBAAHM O=C(CC[C@H]1NC(=O)[N-]C1=O)NCCc1ccncc1 ZINC000091859153 180275740 /nfs/dbraw/zinc/27/57/40/180275740.db2.gz CHYVUKXNNSHSTP-SNVBAGLBSA-N -1 3 276.296 -0.272 50 0 CBAAHM CC(C)C[C@H](NC(=O)[C@@H](C)N)C(=O)NCC(=O)[O-] ZINC000001576049 351303983 /nfs/dbraw/zinc/30/39/83/351303983.db2.gz MNZHHDPWDWQJCQ-SFYZADRCSA-N -1 3 259.306 -0.935 50 0 CBAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCCC[C@@H]1C ZINC000002925994 351311809 /nfs/dbraw/zinc/31/18/09/351311809.db2.gz UMXMSFZXYFGQLK-ZETCQYMHSA-N -1 3 287.341 -0.065 50 0 CBAAHM C[C@@]1(c2ccc(OCC(N)=O)cc2)NC(=O)[N-]C1=O ZINC000003299641 351312528 /nfs/dbraw/zinc/31/25/28/351312528.db2.gz YKICIRUWCMLSIO-LBPRGKRZSA-N -1 3 263.253 -0.395 50 0 CBAAHM COC(=O)CNC(=O)COC(=O)c1ccc([O-])cc1O ZINC000003287314 351312592 /nfs/dbraw/zinc/31/25/92/351312592.db2.gz FBKIJPVKXBNXNO-UHFFFAOYSA-N -1 3 283.236 -0.456 50 0 CBAAHM COc1ccccc1-c1nnn(Cc2nnn[n-]2)n1 ZINC000006556143 351325101 /nfs/dbraw/zinc/32/51/01/351325101.db2.gz AXWNLXFIERPCKO-UHFFFAOYSA-N -1 3 258.245 -0.090 50 0 CBAAHM COc1ccc2c(c1)[C@@](O)(c1sc(N)nc1[O-])C(=O)N2 ZINC000017878877 351347861 /nfs/dbraw/zinc/34/78/61/351347861.db2.gz KNVOAPXPJGJRRS-QPUJVOFHSA-N -1 3 293.304 -0.208 50 0 CBAAHM Nc1nc([O-])c([C@@]2(O)C(=O)Nc3ccccc32)s1 ZINC000017878216 351347961 /nfs/dbraw/zinc/34/79/61/351347961.db2.gz VDRMAROPOXATEN-WRWORJQWSA-N -1 3 263.278 -0.217 50 0 CBAAHM Cn1cc[n+]2c1[C@]([O-])(C(F)(F)F)[C@@H](C(=O)[O-])C2 ZINC000025047477 351361921 /nfs/dbraw/zinc/36/19/21/351361921.db2.gz ZEGWPIVYFNJMBS-XRGYYRRGSA-O -1 3 251.184 -0.223 50 0 CBAAHM O=C(C[C@H]1NC(=O)[N-]C1=O)NC[C@@H]1Cc2ccccc2O1 ZINC000042727168 351437240 /nfs/dbraw/zinc/43/72/40/351437240.db2.gz KAZMFCCVXKAMBH-VHSXEESVSA-N -1 3 289.291 -0.296 50 0 CBAAHM CC(C)NC(=O)CN1CCN([C@H](C)C(=O)[O-])CC1 ZINC000051659441 351510605 /nfs/dbraw/zinc/51/06/05/351510605.db2.gz LDEBFXIQMLMNIH-SNVBAGLBSA-N -1 3 257.334 -0.398 50 0 CBAAHM Cn1ncc2c1nc(CN1CCC(C(N)=O)CC1)[n-]c2=O ZINC000052798546 351522314 /nfs/dbraw/zinc/52/23/14/351522314.db2.gz CHUAEPGIGGTDNA-UHFFFAOYSA-N -1 3 290.327 -0.646 50 0 CBAAHM COCCN(CCOC)Cc1nc2c(cnn2C)c(=O)[n-]1 ZINC000052799364 351522413 /nfs/dbraw/zinc/52/24/13/351522413.db2.gz PGRWZMPTDKXYBC-UHFFFAOYSA-N -1 3 295.343 -0.249 50 0 CBAAHM CCOC(=O)CN(C)Cc1nc2c(cnn2C)c(=O)[n-]1 ZINC000065428591 351590536 /nfs/dbraw/zinc/59/05/36/351590536.db2.gz YILUWBATAKXSMN-UHFFFAOYSA-N -1 3 279.300 -0.349 50 0 CBAAHM CN1CCN(Cc2cccnc2N)C[C@@H]1C(=O)[O-] ZINC000067491117 351608031 /nfs/dbraw/zinc/60/80/31/351608031.db2.gz FXDQKWZSZMBJTQ-SNVBAGLBSA-N -1 3 250.302 -0.136 50 0 CBAAHM CC(C)Cn1cncc1CNC(=O)c1cc(=O)[n-]c(=O)[nH]1 ZINC000067605843 351609019 /nfs/dbraw/zinc/60/90/19/351609019.db2.gz UCAJJZUZKVSBMW-UHFFFAOYSA-N -1 3 291.311 -0.154 50 0 CBAAHM CCNc1ncc(CN2CC[C@@](N)(C(=O)[O-])C2)cn1 ZINC000067739539 351610487 /nfs/dbraw/zinc/61/04/87/351610487.db2.gz AXTAIGRADBKCPB-LBPRGKRZSA-N -1 3 265.317 -0.104 50 0 CBAAHM CCOC(=O)c1[n-]c(=O)[nH]c1CN1CCN(C)C(=O)[C@@H]1C ZINC000067770771 351610935 /nfs/dbraw/zinc/61/09/35/351610935.db2.gz CZLKKATVIKCLST-QMMMGPOBSA-N -1 3 296.327 -0.458 50 0 CBAAHM CS(=O)(=O)NC[C@H]1CCCCN1CCC(=O)[O-] ZINC000089486725 351730727 /nfs/dbraw/zinc/73/07/27/351730727.db2.gz QICOCHYUCWFFAI-SECBINFHSA-N -1 3 264.347 -0.135 50 0 CBAAHM COc1ccc2c(c1)[C@@](O)(c1sc(N)nc1[O-])C(=O)N2 ZINC000096318471 351775167 /nfs/dbraw/zinc/77/51/67/351775167.db2.gz KNVOAPXPJGJRRS-PRHODGIISA-N -1 3 293.304 -0.208 50 0 CBAAHM O=C([O-])[C@@H]1CNCCN(C(=O)C2(Cn3cccn3)CC2)C1 ZINC000097076418 351775769 /nfs/dbraw/zinc/77/57/69/351775769.db2.gz YQRQYKMPRKEIHC-LLVKDONJSA-N -1 3 292.339 -0.204 50 0 CBAAHM O=C(CC[C@@H]1NC(=O)[N-]C1=O)NCC[C@H]1CCCO1 ZINC000097637174 351778597 /nfs/dbraw/zinc/77/85/97/351778597.db2.gz VLSBCQVAMBTSEY-BDAKNGLRSA-N -1 3 269.301 -0.340 50 0 CBAAHM O=C(CCc1cc(=O)[n-]o1)N1CCNC[C@@H](O)C1 ZINC000097675552 351778895 /nfs/dbraw/zinc/77/88/95/351778895.db2.gz JFVDSNDGQPJOKP-MRVPVSSYSA-N -1 3 255.274 -0.895 50 0 CBAAHM COC(=O)[C@@H](O)C[N-]S(=O)(=O)N1C[C@H](C)C[C@H](C)C1 ZINC000095452539 351770862 /nfs/dbraw/zinc/77/08/62/351770862.db2.gz UKFHQEPZZGJTRD-AEJSXWLSSA-N -1 3 294.373 -0.667 50 0 CBAAHM C[C@@H](Cc1ccncc1)NC(=O)Cc1c[nH]c(=O)[n-]c1=O ZINC000221243508 352240347 /nfs/dbraw/zinc/24/03/47/352240347.db2.gz QFQXRSVGEMVHHM-VIFPVBQESA-N -1 3 288.307 -0.252 50 0 CBAAHM CC(=O)N[C@@H](CC(C)C)C(=O)NCc1nc(=O)[n-][nH]1 ZINC000216369006 352231739 /nfs/dbraw/zinc/23/17/39/352231739.db2.gz YLBKYBPFJWFQDS-QMMMGPOBSA-N -1 3 269.305 -0.735 50 0 CBAAHM COC[C@@H]1CCN(Cc2[nH]c(=O)[nH]c2C(=O)[O-])C1 ZINC000216507555 352231764 /nfs/dbraw/zinc/23/17/64/352231764.db2.gz JNUYVMUCCFKEON-SSDOTTSWSA-N -1 3 255.274 -0.131 50 0 CBAAHM O=C(NCc1c[nH]c(=O)[n-]c1=O)c1ccc2nccn2c1 ZINC000223529431 352242760 /nfs/dbraw/zinc/24/27/60/352242760.db2.gz MGUWAGRPCUPPNB-UHFFFAOYSA-N -1 3 285.263 -0.359 50 0 CBAAHM CN(CC(=O)[O-])[C@@H]1CN(C(=O)Cc2ccsc2)C[C@H]1O ZINC000240786142 352315920 /nfs/dbraw/zinc/31/59/20/352315920.db2.gz IAVSJGHOHBTKCU-GHMZBOCLSA-N -1 3 298.364 -0.121 50 0 CBAAHM C[C@@H](N)C(=O)NC[C@@H]1CC[C@@H](C(=O)N[C@@H](C)C(=O)[O-])CC1 ZINC000248094335 352350514 /nfs/dbraw/zinc/35/05/14/352350514.db2.gz XDNHXMGTWKEKCL-LMLFDSFASA-N -1 3 299.371 -0.155 50 0 CBAAHM CS(=O)(=O)CCCN1CCC(c2nc(=O)[n-][nH]2)CC1 ZINC000253415637 352382729 /nfs/dbraw/zinc/38/27/29/352382729.db2.gz MXWZDAATTHTILI-UHFFFAOYSA-N -1 3 288.373 -0.288 50 0 CBAAHM CC[C@@H](C(=O)[O-])N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000299750024 352729102 /nfs/dbraw/zinc/72/91/02/352729102.db2.gz MLCBCAYPKZLPTD-LBPRGKRZSA-N -1 3 299.371 -0.674 50 0 CBAAHM O=C(N[C@H]1CCCN(C(=O)C2CC2)C1)c1c[n-]nn1 ZINC000299763792 352730260 /nfs/dbraw/zinc/73/02/60/352730260.db2.gz DEGAXDXOHSMMCH-VIFPVBQESA-N -1 3 263.301 -0.065 50 0 CBAAHM O=C(N[C@H]1CCCN(C(=O)C2CC2)C1)c1cnn[n-]1 ZINC000299763792 352730263 /nfs/dbraw/zinc/73/02/63/352730263.db2.gz DEGAXDXOHSMMCH-VIFPVBQESA-N -1 3 263.301 -0.065 50 0 CBAAHM O=C(N[C@H]1CCCN(C(=O)C2CC2)C1)c1cn[n-]n1 ZINC000299763792 352730268 /nfs/dbraw/zinc/73/02/68/352730268.db2.gz DEGAXDXOHSMMCH-VIFPVBQESA-N -1 3 263.301 -0.065 50 0 CBAAHM O=S(=O)([N-][C@H]1COC[C@@H]1O)N1CCCCCC1 ZINC000323060381 352782363 /nfs/dbraw/zinc/78/23/63/352782363.db2.gz LFNCJPVYNISBFQ-UWVGGRQHSA-N -1 3 264.347 -0.544 50 0 CBAAHM CN1CCO[C@@H]2CN(C(=O)c3cncc([O-])c3)C[C@@H]21 ZINC000339915813 283012574 /nfs/dbraw/zinc/01/25/74/283012574.db2.gz OIIGMAUZMLNUEH-NWDGAFQWSA-N -1 3 263.297 -0.058 50 0 CBAAHM NC(=O)C1(NC(=O)c2cncc(=O)[n-]2)CCCCC1 ZINC000584901068 355045687 /nfs/dbraw/zinc/04/56/87/355045687.db2.gz BLDOJIDOFNVUTK-UHFFFAOYSA-N -1 3 264.285 -0.312 50 0 CBAAHM COCCc1noc([C@H](C)NC(=O)c2c[n-]nn2)n1 ZINC000584886825 355041889 /nfs/dbraw/zinc/04/18/89/355041889.db2.gz IJZDQTCWQGHQJJ-LURJTMIESA-N -1 3 266.261 -0.132 50 0 CBAAHM COCCc1noc([C@H](C)NC(=O)c2cnn[n-]2)n1 ZINC000584886825 355041891 /nfs/dbraw/zinc/04/18/91/355041891.db2.gz IJZDQTCWQGHQJJ-LURJTMIESA-N -1 3 266.261 -0.132 50 0 CBAAHM COCCc1noc([C@H](C)NC(=O)c2cn[n-]n2)n1 ZINC000584886825 355041893 /nfs/dbraw/zinc/04/18/93/355041893.db2.gz IJZDQTCWQGHQJJ-LURJTMIESA-N -1 3 266.261 -0.132 50 0 CBAAHM CNC(=O)CCC(C)(C)NC(=O)c1cncc(=O)[n-]1 ZINC000584894645 355043770 /nfs/dbraw/zinc/04/37/70/355043770.db2.gz CNMFCLDZVRQLDE-UHFFFAOYSA-N -1 3 266.301 -0.196 50 0 CBAAHM CC[C@]1(O)CCCN(C(=O)CN2CC(=O)[N-]C2=O)C1 ZINC000584901884 355045603 /nfs/dbraw/zinc/04/56/03/355045603.db2.gz IUPBXQUUOKNIEI-LBPRGKRZSA-N -1 3 269.301 -0.698 50 0 CBAAHM O=C(N[C@H]1CCS(=O)(=O)C1)c1cc(=O)[n-]cn1 ZINC000225525773 189756447 /nfs/dbraw/zinc/75/64/47/189756447.db2.gz ZRVLZULVPUYXIC-LURJTMIESA-N -1 3 257.271 -0.901 50 0 CBAAHM Cc1nonc1C([O-])=C1[C@H]2[C@@H]1C(=O)[C@@H]1OC[C@H]2O1 ZINC000108247484 372784737 /nfs/dbraw/zinc/78/47/37/372784737.db2.gz HSBUKHMBCOZJGR-RUZWHEBFSA-N -1 3 250.210 -0.253 50 0 CBAAHM CCN1CCN(C(=O)Cc2n[nH]c(=O)[n-]2)CC1(C)C ZINC000067804233 285294423 /nfs/dbraw/zinc/29/44/23/285294423.db2.gz BRQSLHNFRDXGJY-UHFFFAOYSA-N -1 3 267.333 -0.417 50 0 CBAAHM O=C(NCCc1ccc(O)cc1)c1cc(=O)[n-]c(=O)[nH]1 ZINC000000823387 169681035 /nfs/dbraw/zinc/68/10/35/169681035.db2.gz CLIZJLTZWBXIMN-UHFFFAOYSA-N -1 3 275.264 -0.259 50 0 CBAAHM Cc1cccn2c(=O)c(C(=O)NC[C@@H](C)O)c([O-])nc12 ZINC000009830113 170386535 /nfs/dbraw/zinc/38/65/35/170386535.db2.gz HYZHAVFYJCQXFG-MRVPVSSYSA-N -1 3 277.280 -0.181 50 0 CBAAHM Cc1noc(C)c1S(=O)(=O)[N-]CCn1ncccc1=O ZINC000038488156 174142752 /nfs/dbraw/zinc/14/27/52/174142752.db2.gz SZVCEORBUFMXKS-UHFFFAOYSA-N -1 3 298.324 -0.173 50 0 CBAAHM Cn1cc(C(=O)NCc2ccccn2)c(=O)[n-]c1=O ZINC000040513687 174306040 /nfs/dbraw/zinc/30/60/40/174306040.db2.gz CCBQZPRVRGEURR-UHFFFAOYSA-N -1 3 260.253 -0.601 50 0 CBAAHM O=c1[nH][n-]c2c1CCN(Cc1cc3n(n1)CCNC3)CC2 ZINC000072152542 176327470 /nfs/dbraw/zinc/32/74/70/176327470.db2.gz ZZZCUWSLGVAOOO-UHFFFAOYSA-N -1 3 288.355 -0.397 50 0 CBAAHM O=C(CC[C@@H]1NC(=O)[N-]C1=O)NCc1ccccn1 ZINC000047464691 419439763 /nfs/dbraw/zinc/43/97/63/419439763.db2.gz GKCNWLMRXQXHEX-VIFPVBQESA-N -1 3 262.269 -0.314 50 0 CBAAHM Cn1nc2c(c1NC(=O)C[C@@H]1NC(=O)[N-]C1=O)CCC2 ZINC000049425644 419455096 /nfs/dbraw/zinc/45/50/96/419455096.db2.gz JIHSMEOOXVGLAI-QMMMGPOBSA-N -1 3 277.284 -0.555 50 0 CBAAHM CSCCN1CCN(C(=O)c2cncc(=O)[n-]2)CC1 ZINC000670451677 544792829 /nfs/dbraw/zinc/79/28/29/544792829.db2.gz JWZZBXPPHPBMAZ-UHFFFAOYSA-N -1 3 282.369 -0.109 50 0 CBAAHM COCCn1cnnc1CN(C)Cc1cc(=O)[n-]c(=O)[nH]1 ZINC000670464138 544793495 /nfs/dbraw/zinc/79/34/95/544793495.db2.gz RYCSLNCVCRWWKG-UHFFFAOYSA-N -1 3 294.315 -0.242 50 0 CBAAHM CC(C)[C@]1(O)CN(C(=O)c2cn(C)c(=O)[n-]c2=O)C[C@H]1C ZINC000091435141 277996999 /nfs/dbraw/zinc/99/69/99/277996999.db2.gz WOVSBOZWHHZZMN-YMTOWFKASA-N -1 3 295.339 -0.447 50 0 CBAAHM CN1CCC(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)[O-])[C@@H]4C2=O)CC1 ZINC000003882704 289883718 /nfs/dbraw/zinc/88/37/18/289883718.db2.gz GTZSZTZSWUSZPY-RTWAVKEYSA-N -1 3 292.335 -0.053 50 0 CBAAHM CC(C(=O)N1CCCC[C@H]1C(=O)[O-])S(C)(=O)=O ZINC000135172618 298023302 /nfs/dbraw/zinc/02/33/02/298023302.db2.gz OUSDAXIDOJRHRK-SFYZADRCSA-N -1 3 263.315 -0.115 50 0 CBAAHM CN(C)CCN(CC(=O)[O-])C(=O)c1cccc(N)n1 ZINC000426376572 656168235 /nfs/dbraw/zinc/16/82/35/656168235.db2.gz UTIKXOVWOJDCMU-UHFFFAOYSA-N -1 3 266.301 -0.248 50 0 CBAAHM CN1CCCN(CC(=O)NC2(C(=O)[O-])CC2)CC1 ZINC000426641561 656168743 /nfs/dbraw/zinc/16/87/43/656168743.db2.gz PANVFGKUNBYZRW-UHFFFAOYSA-N -1 3 255.318 -0.643 50 0 CBAAHM O=C([O-])[C@H](CO)NC(=O)C1(N2CCCC2)CCCC1 ZINC000426615226 656169120 /nfs/dbraw/zinc/16/91/20/656169120.db2.gz XMAIQGOSTQTEQB-JTQLQIEISA-N -1 3 270.329 -0.043 50 0 CBAAHM O=C([O-])CCNC(=O)NCCN1CCC[C@H](CO)C1 ZINC000828711150 790888023 /nfs/dbraw/zinc/88/80/23/790888023.db2.gz JONUYOGATUAOBG-JTQLQIEISA-N -1 3 273.333 -0.535 50 0 CBAAHM O=C([O-])CCNC(=O)NCCN1CCCC[C@@H]1CO ZINC000828711018 790890063 /nfs/dbraw/zinc/89/00/63/790890063.db2.gz YMRYKDAUXXXZOG-SNVBAGLBSA-N -1 3 273.333 -0.393 50 0 CBAAHM C[C@@H](Cn1cccn1)C(=O)NCCc1nc(N)cc(=O)[n-]1 ZINC000952871963 790934435 /nfs/dbraw/zinc/93/44/35/790934435.db2.gz DYNBWRLJAOMWKD-VIFPVBQESA-N -1 3 290.327 -0.044 50 0 CBAAHM CC1=C(C(=O)N(CCN(C)C)CC(=O)[O-])OCCO1 ZINC001506407367 921575843 /nfs/dbraw/zinc/57/58/43/921575843.db2.gz NQBAPYRNAKFCDY-UHFFFAOYSA-N -1 3 272.301 -0.261 50 0 CBAAHM Cc1nc(CN2CC[C@H](CO)[C@H](O)C2)cc(=O)[n-]1 ZINC001529106258 922877107 /nfs/dbraw/zinc/87/71/07/922877107.db2.gz MPHFYGRMFXOXLN-MWLCHTKSSA-N -1 3 253.302 -0.334 50 0 CBAAHM C[C@H]1CCC[N@H+](Cc2c(=O)[n-]c(=O)[nH]c2C(=O)[O-])C1 ZINC000001424609 230366750 /nfs/dbraw/zinc/36/67/50/230366750.db2.gz BGNDXNHCNARXHQ-ZETCQYMHSA-N -1 3 267.285 -0.007 50 0 CBAAHM C[C@H]1CCC[N@@H+](Cc2c(=O)[n-]c(=O)[nH]c2C(=O)[O-])C1 ZINC000001424609 230366751 /nfs/dbraw/zinc/36/67/51/230366751.db2.gz BGNDXNHCNARXHQ-ZETCQYMHSA-N -1 3 267.285 -0.007 50 0 CBAAHM NC(=O)[C@H](Cc1ccccc1)NC(=O)c1c[n-]nn1 ZINC000096138438 185105286 /nfs/dbraw/zinc/10/52/86/185105286.db2.gz NOZVDVIZDLQTJZ-VIFPVBQESA-N -1 3 259.269 -0.369 50 0 CBAAHM NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnn[n-]1 ZINC000096138438 185105288 /nfs/dbraw/zinc/10/52/88/185105288.db2.gz NOZVDVIZDLQTJZ-VIFPVBQESA-N -1 3 259.269 -0.369 50 0 CBAAHM NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cn[n-]n1 ZINC000096138438 185105289 /nfs/dbraw/zinc/10/52/89/185105289.db2.gz NOZVDVIZDLQTJZ-VIFPVBQESA-N -1 3 259.269 -0.369 50 0 CBAAHM COCc1noc(CCNC(=O)c2cnc(C)[n-]c2=O)n1 ZINC000096148013 185106336 /nfs/dbraw/zinc/10/63/36/185106336.db2.gz XMGIZAMLZGYVSO-UHFFFAOYSA-N -1 3 293.283 -0.420 50 0 CBAAHM COC(=O)C([O-])(NC(=O)c1ccccc1)C(=O)OC ZINC000000501136 351301607 /nfs/dbraw/zinc/30/16/07/351301607.db2.gz DRMVLAHXYSLMFA-UHFFFAOYSA-N -1 3 267.237 -0.549 50 0 CBAAHM O=c1[n-]c(=O)c(NC(=S)N2CCOCC2)c[nH]1 ZINC000000948877 351301779 /nfs/dbraw/zinc/30/17/79/351301779.db2.gz SPAVVYMRXJTTMC-UHFFFAOYSA-N -1 3 256.287 -0.908 50 0 CBAAHM Cn1c(CN([O-])S(C)(=O)=O)nnc1C(F)(F)F ZINC000001387356 351302861 /nfs/dbraw/zinc/30/28/61/351302861.db2.gz ZXERFEOESNIBAD-UHFFFAOYSA-N -1 3 274.224 -0.015 50 0 CBAAHM COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)[O-] ZINC000001532132 351303966 /nfs/dbraw/zinc/30/39/66/351303966.db2.gz IAOZJIPTCAWIRG-QWRGUYRKSA-N -1 3 294.307 -0.311 50 0 endogenous,world CBAAHM CC(C)[C@H](NC(=O)C1CCN(C(=O)CN)CC1)C(=O)[O-] ZINC000002125997 351307888 /nfs/dbraw/zinc/30/78/88/351307888.db2.gz SYKXADXJQASMEE-NSHDSACASA-N -1 3 285.344 -0.591 50 0 CBAAHM O=S(=O)([N-]Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 ZINC000004158444 351316661 /nfs/dbraw/zinc/31/66/61/351316661.db2.gz SRZOHADVGILVRG-SECBINFHSA-N -1 3 279.339 -0.114 50 0 CBAAHM O=c1[n-]c2cc3c(cc2[nH]c1=O)=N[C@@H]1C=CC=C[C@H]1N=3 ZINC000005886191 351323586 /nfs/dbraw/zinc/32/35/86/351323586.db2.gz XOQWFTQQNQEZKQ-HTQZYQBOSA-N -1 3 266.260 -0.668 50 0 CBAAHM CCCCc1c([O-])c2c(=O)n(C)c(=O)n(C)c2n(C)c1=O ZINC000006051332 351323840 /nfs/dbraw/zinc/32/38/40/351323840.db2.gz VPUZONXCRYCTQP-UHFFFAOYSA-N -1 3 293.323 -0.016 50 0 CBAAHM Cn1c(N)c(NC(=O)c2cccs2)c(=O)[n-]c1=O ZINC000011919887 351330796 /nfs/dbraw/zinc/33/07/96/351330796.db2.gz ZYGJTXFPJCHMBU-UHFFFAOYSA-N -1 3 266.282 -0.030 50 0 CBAAHM CCOC(=O)c1cn[n-]c1S(=O)(=O)N1CCOCC1 ZINC000016842614 351345611 /nfs/dbraw/zinc/34/56/11/351345611.db2.gz KQZHPUPKXOMYIS-UHFFFAOYSA-N -1 3 289.313 -0.393 50 0 CBAAHM CCOC(=O)c1c[n-]nc1S(=O)(=O)N1CCOCC1 ZINC000016842614 351345613 /nfs/dbraw/zinc/34/56/13/351345613.db2.gz KQZHPUPKXOMYIS-UHFFFAOYSA-N -1 3 289.313 -0.393 50 0 CBAAHM Cc1ccc(CNC(=O)CC[C@@H]2NC(=O)[N-]C2=O)cn1 ZINC000049201356 351488396 /nfs/dbraw/zinc/48/83/96/351488396.db2.gz NBXULRIIVSLFCZ-JTQLQIEISA-N -1 3 276.296 -0.006 50 0 CBAAHM C[C@H]1CN(Cc2nc3c(cnn3C)c(=O)[n-]2)CCO1 ZINC000054417965 351535734 /nfs/dbraw/zinc/53/57/34/351535734.db2.gz ZIAGXSIXCAKCGL-QMMMGPOBSA-N -1 3 263.301 -0.123 50 0 CBAAHM O=C1[N-]C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000065547640 351593417 /nfs/dbraw/zinc/59/34/17/351593417.db2.gz MPMZSIFTJYMIBT-UHFFFAOYSA-N -1 3 296.304 -0.409 50 0 CBAAHM Cc1nc([C@@H](C)[N-]S(=O)(=O)N2CCO[C@H](C)C2)no1 ZINC000097230431 351777565 /nfs/dbraw/zinc/77/75/65/351777565.db2.gz CGJKARWKJGDAHV-HTQZYQBOSA-N -1 3 290.345 -0.006 50 0 CBAAHM C[C@@H]1CCCCN1C1CN(C(=O)c2c[nH]c(=O)[n-]c2=O)C1 ZINC000095390124 351770682 /nfs/dbraw/zinc/77/06/82/351770682.db2.gz UBWRMRCUKMCPDQ-SECBINFHSA-N -1 3 292.339 -0.238 50 0 CBAAHM Cc1nc2c(cnn2C)c(NCc2c[nH]c(=O)[n-]c2=O)n1 ZINC000095377289 351771237 /nfs/dbraw/zinc/77/12/37/351771237.db2.gz KTGJXHSYNDZDPG-UHFFFAOYSA-N -1 3 287.283 -0.340 50 0 CBAAHM CC(C(=O)N1CCCC[C@@H]1C(=O)[O-])S(C)(=O)=O ZINC000135172558 351912207 /nfs/dbraw/zinc/91/22/07/351912207.db2.gz OUSDAXIDOJRHRK-JGVFFNPUSA-N -1 3 263.315 -0.115 50 0 CBAAHM Cc1cc(=O)[n-]c(NCCNC(=O)[C@H](N)C(C)C)n1 ZINC000219316467 352236971 /nfs/dbraw/zinc/23/69/71/352236971.db2.gz NTEXIHDOWAIJRH-SNVBAGLBSA-N -1 3 267.333 -0.410 50 0 CBAAHM Cc1[n-][nH]c(=O)c1CC(=O)NCCN1CCC[C@@H](CO)C1 ZINC000299765670 352729936 /nfs/dbraw/zinc/72/99/36/352729936.db2.gz BNRQILHNWWOTNK-LLVKDONJSA-N -1 3 296.371 -0.626 50 0 CBAAHM C[C@@H]1CCCN(CCNC(=O)Cc2n[nH]c(=O)[n-]2)C1 ZINC000426537396 354243256 /nfs/dbraw/zinc/24/32/56/354243256.db2.gz CENUMJZUNCPZRM-SECBINFHSA-N -1 3 267.333 -0.099 50 0 CBAAHM O=C([C@H]1CCOC1)N1CC(Cn2c([O-])coc2=O)C1 ZINC000575617679 354937671 /nfs/dbraw/zinc/93/76/71/354937671.db2.gz ZKZOHHDFONSBGR-VIFPVBQESA-N -1 3 268.269 -0.540 50 0 CBAAHM O=C(C1CCOCC1)N1CC(Cn2c([O-])coc2=O)C1 ZINC000575616276 354937749 /nfs/dbraw/zinc/93/77/49/354937749.db2.gz KRSGMYOYLDGSKN-UHFFFAOYSA-N -1 3 282.296 -0.150 50 0 CBAAHM Cc1noc(C)c1S(=O)(=O)[N-]C[C@]1(O)CCOC1 ZINC000178986963 189159402 /nfs/dbraw/zinc/15/94/02/189159402.db2.gz SRXNXASAGGEXKD-SNVBAGLBSA-N -1 3 276.314 -0.279 50 0 CBAAHM Nc1n[nH]c(CCNC(=O)c2ccc3n[n-]nc3c2)n1 ZINC000223023512 372875173 /nfs/dbraw/zinc/87/51/73/372875173.db2.gz PCANIFOUHAOZGT-UHFFFAOYSA-N -1 3 272.272 -0.369 50 0 CBAAHM COCC[N-]S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)o1 ZINC000006973992 170260158 /nfs/dbraw/zinc/26/01/58/170260158.db2.gz JNXQEEJCPIEEPR-UHFFFAOYSA-N -1 3 299.308 -0.045 50 0 CBAAHM Cc1ccc([O-])c(C(=O)NCCNS(C)(=O)=O)c1 ZINC000035207790 172052789 /nfs/dbraw/zinc/05/27/89/172052789.db2.gz YBWQFOKYRSEMNA-UHFFFAOYSA-N -1 3 272.326 -0.020 50 0 CBAAHM CN(C)c1nc2c(c(=O)[n-]1)CCN(C(=O)[C@H]1CCCO1)C2 ZINC000072147096 176325935 /nfs/dbraw/zinc/32/59/35/176325935.db2.gz REPZSIFEDXKPCN-LLVKDONJSA-N -1 3 292.339 -0.100 50 0 CBAAHM Nc1nc2c(c(=O)[n-]1)CCN(C(=O)c1cnccn1)C2 ZINC000072157415 176329410 /nfs/dbraw/zinc/32/94/10/176329410.db2.gz RHDHQBZDYKXNEK-UHFFFAOYSA-N -1 3 272.268 -0.659 50 0 CBAAHM Cn1cc(C(=O)Cn2cc(Cl)c(=O)[n-]c2=O)cn1 ZINC000084317335 544430633 /nfs/dbraw/zinc/43/06/33/544430633.db2.gz QGXLWVANBRVAHC-UHFFFAOYSA-N -1 3 268.660 -0.194 50 0 CBAAHM CCCCS(=O)(=O)[N-][C@@H]1CS(=O)(=O)C[C@H]1OC ZINC000657099670 420341439 /nfs/dbraw/zinc/34/14/39/420341439.db2.gz GICUTSXUOQIDQF-RKDXNWHRSA-N -1 3 285.387 -0.482 50 0 CBAAHM O=C([N-]N1C(=O)[C@H]2[C@@H]3C=C[C@@H](O3)[C@H]2C1=O)c1ccncc1 ZINC000000385963 303815489 /nfs/dbraw/zinc/81/54/89/303815489.db2.gz NVCGMWMNCPYAHY-DTIDVZRVSA-N -1 3 285.259 -0.335 50 0 CBAAHM C[C@@H](CNC(=O)CC[C@H]1NC(=O)[N-]C1=O)Cn1cccn1 ZINC000097915190 533892478 /nfs/dbraw/zinc/89/24/78/533892478.db2.gz LHJBXCDFQFLKET-VHSXEESVSA-N -1 3 293.327 -0.376 50 0 CBAAHM Cc1nc(CNC(=O)CC[C@H]2NC(=O)[N-]C2=O)oc1C ZINC000097915175 534371414 /nfs/dbraw/zinc/37/14/14/534371414.db2.gz YOPSANHQVBOWPA-MRVPVSSYSA-N -1 3 280.284 -0.104 50 0 CBAAHM CC(C)(C)N1CCN(C(=O)CC[C@@H]2NC(=O)[N-]C2=O)CC1 ZINC000097915195 526287219 /nfs/dbraw/zinc/28/72/19/526287219.db2.gz ITJFZFDEAGXRCX-JTQLQIEISA-N -1 3 296.371 -0.083 50 0 CBAAHM CCOc1cc(CNC(=O)C[C@@H]2NC(=O)[N-]C2=O)ccn1 ZINC000097742936 528269887 /nfs/dbraw/zinc/26/98/87/528269887.db2.gz FUFWOESZWXRJCT-VIFPVBQESA-N -1 3 292.295 -0.305 50 0 CBAAHM CC1(C)CNC(=O)[C@H]1[N-]S(=O)(=O)C[C@H]1CCOC1 ZINC000585094146 570392221 /nfs/dbraw/zinc/39/22/21/570392221.db2.gz IPFNSDBHIZHTRF-DTWKUNHWSA-N -1 3 276.358 -0.533 50 0 CBAAHM CSC[C@H](NC(=O)CN1CCCN(C)CC1)C(=O)[O-] ZINC000426615209 656169265 /nfs/dbraw/zinc/16/92/65/656169265.db2.gz UOYMUIUGQYEXJF-JTQLQIEISA-N -1 3 289.401 -0.444 50 0 CBAAHM COC(=O)CNS(=O)(=O)C=C([O-])c1ccccc1 ZINC000725375442 790819614 /nfs/dbraw/zinc/81/96/14/790819614.db2.gz GWSXEKJELOSHOR-UHFFFAOYSA-N -1 3 271.294 -0.038 50 0 CBAAHM O=C([O-])CCNC(=O)NCCN1CCC[C@@H](CO)C1 ZINC000828711151 790888913 /nfs/dbraw/zinc/88/89/13/790888913.db2.gz JONUYOGATUAOBG-SNVBAGLBSA-N -1 3 273.333 -0.535 50 0 CBAAHM CN(C)CCN(CC(=O)[O-])C(=O)c1nccn1C ZINC001506423747 921577803 /nfs/dbraw/zinc/57/78/03/921577803.db2.gz ZVHFOQHYINRTCU-UHFFFAOYSA-N -1 3 254.290 -0.492 50 0 CBAAHM CCc1nnc(CN2CCN(CCC(=O)[O-])CC2)[nH]1 ZINC001529174855 922878893 /nfs/dbraw/zinc/87/88/93/922878893.db2.gz YNHQOABGRZDQAJ-UHFFFAOYSA-N -1 3 267.333 -0.041 50 0 CBAAHM CC1(C)CN(C(=O)Cc2cc(=O)[n-]c(N)n2)CC[C@]1(C)O ZINC000091493442 180171180 /nfs/dbraw/zinc/17/11/80/180171180.db2.gz ONDWYQGXTXJWGF-AWEZNQCLSA-N -1 3 294.355 -0.096 50 0 CBAAHM COC(=O)Cc1cc(=O)[n-]c(N2CCOCC2)n1 ZINC000012391716 351333918 /nfs/dbraw/zinc/33/39/18/351333918.db2.gz FXCBUKKLYPZLIX-UHFFFAOYSA-N -1 3 253.258 -0.678 50 0 CBAAHM CCOC([O-])=NC(=O)c1cn([C@@H](CC)CO)c(=O)[nH]c1=O ZINC000000481104 351301436 /nfs/dbraw/zinc/30/14/36/351301436.db2.gz BQBULHXGWYTPGS-ZETCQYMHSA-N -1 3 299.283 -0.634 50 0 CBAAHM CCOC(=O)[N-]C(=O)c1cn([C@@H](CC)CO)c(=O)[nH]c1=O ZINC000000481104 351301442 /nfs/dbraw/zinc/30/14/42/351301442.db2.gz BQBULHXGWYTPGS-ZETCQYMHSA-N -1 3 299.283 -0.634 50 0 CBAAHM O=C(COC(=O)c1c[nH]c(=O)[n-]c1=O)N1CCCCC1 ZINC000002641895 351310165 /nfs/dbraw/zinc/31/01/65/351310165.db2.gz YWENJUXZRACGMP-UHFFFAOYSA-N -1 3 281.268 -0.768 50 0 CBAAHM C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)[N-]C1=O ZINC000004218716 351317744 /nfs/dbraw/zinc/31/77/44/351317744.db2.gz UERGTDHREWSFSJ-LLVKDONJSA-N -1 3 258.241 -0.283 50 0 CBAAHM C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)[N-]C1=O ZINC000004218715 351317989 /nfs/dbraw/zinc/31/79/89/351317989.db2.gz UERGTDHREWSFSJ-NSHDSACASA-N -1 3 258.241 -0.283 50 0 CBAAHM O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1C(F)(F)F ZINC000004529568 351319295 /nfs/dbraw/zinc/31/92/95/351319295.db2.gz VSQQQLOSPVPRAZ-ACZMJKKPSA-N -1 3 296.201 -0.804 50 0 biogenic,in-vitro CBAAHM CS(=O)(=O)NCCC[N-]S(=O)(=O)c1cccs1 ZINC000030008638 351374763 /nfs/dbraw/zinc/37/47/63/351374763.db2.gz QYAMFLPIUMWANE-UHFFFAOYSA-N -1 3 298.411 -0.034 50 0 CBAAHM Cn1cc[n+]2c1[C@]([O-])(C(F)(F)F)[C@H](C(=O)[O-])C2 ZINC000025047470 351361938 /nfs/dbraw/zinc/36/19/38/351361938.db2.gz ZEGWPIVYFNJMBS-XNCJUZBTSA-O -1 3 251.184 -0.223 50 0 CBAAHM C[C@@]1(c2ccc(-n3cnnn3)cc2)NC(=O)[N-]C1=O ZINC000047844149 351465608 /nfs/dbraw/zinc/46/56/08/351465608.db2.gz YEJRCFFCGAVCLR-NSHDSACASA-N -1 3 258.241 -0.283 50 0 CBAAHM CN(CCNC(=O)c1c([O-])cccc1O)S(C)(=O)=O ZINC000067868694 351611827 /nfs/dbraw/zinc/61/18/27/351611827.db2.gz KMFOJDHPXXGGTA-UHFFFAOYSA-N -1 3 288.325 -0.281 50 0 CBAAHM COC(=O)c1cn[n-]c1S(=O)(=O)N1CCCC1 ZINC000057478145 351553563 /nfs/dbraw/zinc/55/35/63/351553563.db2.gz LHPBOMVXUIOJEK-UHFFFAOYSA-N -1 3 259.287 -0.019 50 0 CBAAHM COC(=O)c1c[n-]nc1S(=O)(=O)N1CCCC1 ZINC000057478145 351553567 /nfs/dbraw/zinc/55/35/67/351553567.db2.gz LHPBOMVXUIOJEK-UHFFFAOYSA-N -1 3 259.287 -0.019 50 0 CBAAHM O=C([O-])c1nc[nH]c1C(=O)NCCN1CCCC1 ZINC000088656601 351727152 /nfs/dbraw/zinc/72/71/52/351727152.db2.gz PWECKPMSPYZAIM-UHFFFAOYSA-N -1 3 252.274 -0.067 50 0 CBAAHM COC(=O)[C@@H](O)C[N-]S(=O)(=O)Cc1ccccc1 ZINC000095449593 351771277 /nfs/dbraw/zinc/77/12/77/351771277.db2.gz QCYZZJHVLYUWQD-JTQLQIEISA-N -1 3 273.310 -0.360 50 0 CBAAHM COc1ccc2c(c1)[C@](O)(c1sc(N)nc1[O-])C(=O)N2 ZINC000096318470 351774684 /nfs/dbraw/zinc/77/46/84/351774684.db2.gz KNVOAPXPJGJRRS-UFBFGSQYSA-N -1 3 293.304 -0.208 50 0 CBAAHM Cc1[n-][nH]c(=O)c1CC(=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1N(C)C ZINC000219514933 352237729 /nfs/dbraw/zinc/23/77/29/352237729.db2.gz VHFNBEOXEMPXNN-GHORINQJSA-N -1 3 294.355 -0.612 50 0 CBAAHM Cc1nc([C@@H](C)[N-]S(=O)(=O)N2CCO[C@@H](C)C2)no1 ZINC000221696641 352240625 /nfs/dbraw/zinc/24/06/25/352240625.db2.gz CGJKARWKJGDAHV-JGVFFNPUSA-N -1 3 290.345 -0.006 50 0 CBAAHM COCC1(CNC(=O)c2c[nH]c(=O)[n-]c2=O)CCCC1 ZINC000215654040 352230656 /nfs/dbraw/zinc/23/06/56/352230656.db2.gz KTWXMBNNBSISQM-UHFFFAOYSA-N -1 3 281.312 0.000 50 0 CBAAHM CCCn1cnnc1[C@@H](C)NC(=O)c1cc(=O)[n-]c(=O)[nH]1 ZINC000215701757 352230886 /nfs/dbraw/zinc/23/08/86/352230886.db2.gz RGYPWGYCLRFARP-SSDOTTSWSA-N -1 3 292.299 -0.444 50 0 CBAAHM CC(=O)c1ccc(C(=O)N2CCO[C@@H](C(N)=O)C2)cc1[O-] ZINC000240465888 352315352 /nfs/dbraw/zinc/31/53/52/352315352.db2.gz GBCYVSIUVDXMNC-GFCCVEGCSA-N -1 3 292.291 -0.079 50 0 CBAAHM CC(=O)c1ccc(C(=O)N2CCO[C@H](C(N)=O)C2)cc1[O-] ZINC000240465889 352315562 /nfs/dbraw/zinc/31/55/62/352315562.db2.gz GBCYVSIUVDXMNC-LBPRGKRZSA-N -1 3 292.291 -0.079 50 0 CBAAHM C[C@H](C(=O)[O-])N1CCN(C(=O)CN2CCCC2)CC1 ZINC000237418209 352305300 /nfs/dbraw/zinc/30/53/00/352305300.db2.gz MWCPKHUWSXKCNO-LLVKDONJSA-N -1 3 269.345 -0.301 50 0 CBAAHM Cn1cnc(S(=O)(=O)[N-][C@H]2CCn3nccc3C2)c1 ZINC000253472769 352383693 /nfs/dbraw/zinc/38/36/93/352383693.db2.gz PHTCZTCFVGOZLD-VIFPVBQESA-N -1 3 281.341 -0.090 50 0 CBAAHM Cc1cc(=O)[n-]c(N=NCCn2ccc(=O)[nH]c2=O)n1 ZINC000254507639 352384030 /nfs/dbraw/zinc/38/40/30/352384030.db2.gz CVHXNBUNSSDHAJ-UHFFFAOYSA-N -1 3 276.256 -0.149 50 0 CBAAHM CCC(=O)N1CCC[C@H]1C(=O)NCc1c[nH]c(=O)[n-]c1=O ZINC000299800641 352730883 /nfs/dbraw/zinc/73/08/83/352730883.db2.gz UQEQCYIXGYASIM-VIFPVBQESA-N -1 3 294.311 -0.095 50 0 CBAAHM CS(=O)(=O)NC[C@H]1CCC[C@H]1NC(=O)c1c[n-]nn1 ZINC000333977618 353014954 /nfs/dbraw/zinc/01/49/54/353014954.db2.gz DDWXGYSZAXIUNG-HTQZYQBOSA-N -1 3 287.345 -0.748 50 0 CBAAHM CS(=O)(=O)NC[C@H]1CCC[C@H]1NC(=O)c1cnn[n-]1 ZINC000333977618 353014957 /nfs/dbraw/zinc/01/49/57/353014957.db2.gz DDWXGYSZAXIUNG-HTQZYQBOSA-N -1 3 287.345 -0.748 50 0 CBAAHM CS(=O)(=O)NC[C@H]1CCC[C@H]1NC(=O)c1cn[n-]n1 ZINC000333977618 353014958 /nfs/dbraw/zinc/01/49/58/353014958.db2.gz DDWXGYSZAXIUNG-HTQZYQBOSA-N -1 3 287.345 -0.748 50 0 CBAAHM Cc1n[nH]c(C)c1CC(=O)N[C@H]1C[C@@H](C(=O)[O-])N(C)C1 ZINC000426734248 354243932 /nfs/dbraw/zinc/24/39/32/354243932.db2.gz HEOUOMONRXXAPD-ONGXEEELSA-N -1 3 280.328 -0.157 50 0 CBAAHM O=C(NCCn1c([O-])coc1=O)c1cncc(F)c1 ZINC000575615063 354936972 /nfs/dbraw/zinc/93/69/72/354936972.db2.gz BNVSFRAWVFRRIH-UHFFFAOYSA-N -1 3 267.216 -0.071 50 0 CBAAHM C[C@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)NC(C1CC1)C1CC1 ZINC000039434494 184547053 /nfs/dbraw/zinc/54/70/53/184547053.db2.gz MGLNRQXZKZQOEH-XVKPBYJWSA-N -1 3 297.355 -0.402 50 0 CBAAHM COCCNC(=O)c1n([O-])c2ccccc2[n+]1[O-] ZINC000002215477 169781787 /nfs/dbraw/zinc/78/17/87/169781787.db2.gz UMVJQJFGWLNWBA-UHFFFAOYSA-N -1 3 251.242 -0.112 50 0 CBAAHM Cc1cc(=O)[n-]c(N2CCN(S(C)(=O)=O)CC2)n1 ZINC000004906025 170039637 /nfs/dbraw/zinc/03/96/37/170039637.db2.gz GRRAPSOADGKNLS-UHFFFAOYSA-N -1 3 272.330 -0.840 50 0 CBAAHM CNS(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000006706564 170230898 /nfs/dbraw/zinc/23/08/98/170230898.db2.gz VGASIANEKLLIHI-UHFFFAOYSA-N -1 3 264.328 -0.034 50 0 CBAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)N1CCOCC1 ZINC000007983637 170311719 /nfs/dbraw/zinc/31/17/19/170311719.db2.gz WCMGRTHUIUTEPU-UHFFFAOYSA-N -1 3 289.291 -0.451 50 0 CBAAHM CC(C)C[C@H](NC(=O)[C@H](N)Cc1c[nH]cn1)C(=O)[O-] ZINC000008469318 170337000 /nfs/dbraw/zinc/33/70/00/170337000.db2.gz MMFKFJORZBJVNF-ZJUUUORDSA-N -1 3 268.317 -0.105 50 0 endogenous,in-man CBAAHM CC(C)C[C@H](NC(=O)[C@H](N)Cc1cnc[nH]1)C(=O)[O-] ZINC000008469318 170337001 /nfs/dbraw/zinc/33/70/01/170337001.db2.gz MMFKFJORZBJVNF-ZJUUUORDSA-N -1 3 268.317 -0.105 50 0 endogenous,in-man CBAAHM O=c1[n-]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1C(F)(F)F ZINC000009214438 170366904 /nfs/dbraw/zinc/36/69/04/170366904.db2.gz VSQQQLOSPVPRAZ-QYNIQEEDSA-N -1 3 296.201 -0.804 50 0 biogenic,in-vitro CBAAHM COc1ccc2c(c1)[C@](O)(c1sc(N)nc1[O-])C(=O)N2 ZINC000009476676 170377791 /nfs/dbraw/zinc/37/77/91/170377791.db2.gz KNVOAPXPJGJRRS-PELKAZGASA-N -1 3 293.304 -0.208 50 0 CBAAHM CN1c2ccccc2[C@@](O)(c2sc(N)nc2[O-])C1=O ZINC000009481013 170378251 /nfs/dbraw/zinc/37/82/51/170378251.db2.gz TWYMGBBLAGNAOD-PRHODGIISA-N -1 3 277.305 -0.193 50 0 CBAAHM Nc1[nH]c(=O)[n-]c(=O)c1C(=S)NC(=O)c1ccco1 ZINC000075172761 176672046 /nfs/dbraw/zinc/67/20/46/176672046.db2.gz OBCUZELEZCBKSA-UHFFFAOYSA-N -1 3 280.265 -0.656 50 0 CBAAHM CCOC(=O)CNC(=O)Nc1nc([O-])c(C(C)C)o1 ZINC000014248795 260079270 /nfs/dbraw/zinc/07/92/70/260079270.db2.gz OSUXVZGVSFIOJR-MRVPVSSYSA-N -1 3 271.273 -0.214 50 0 CBAAHM Cn1cc(C(=O)N[C@H]2COC3(CCCC3)C2)c(=O)[n-]c1=O ZINC000220377629 279332347 /nfs/dbraw/zinc/33/23/47/279332347.db2.gz FLYKNWONNUEUBZ-SECBINFHSA-N -1 3 293.323 -0.095 50 0 CBAAHM CC[C@H](C)NC(=O)CN1CCN([C@@H](C)C(=O)[O-])CC1 ZINC000051659445 597072919 /nfs/dbraw/zinc/07/29/19/597072919.db2.gz MYLRDEWZDCUIEC-QWRGUYRKSA-N -1 3 271.361 -0.008 50 0 CBAAHM CN1CCCN(CC(=O)NC2(C(=O)[O-])CCOCC2)CC1 ZINC000426398203 656168559 /nfs/dbraw/zinc/16/85/59/656168559.db2.gz VBODOKFEZNBJKA-UHFFFAOYSA-N -1 3 299.371 -0.626 50 0 CBAAHM CCS(=O)(=O)NC[C@H](C)N1C[C@H]2[C@H](C(=O)[O-])[C@H]2C1 ZINC000823412673 790843905 /nfs/dbraw/zinc/84/39/05/790843905.db2.gz CRBFLFWBINTMKI-AXTSPUMRSA-N -1 3 276.358 -0.423 50 0 CBAAHM CN1CCN(C[C@@H]2CCCN(C(=O)NCC(=O)[O-])C2)CC1 ZINC001506400056 921574037 /nfs/dbraw/zinc/57/40/37/921574037.db2.gz HFCKYNZTVRWZPO-LBPRGKRZSA-N -1 3 298.387 -0.260 50 0 CBAAHM CC(C)CN1CCN(C(=O)NCC(=O)[O-])C[C@@H]1CCO ZINC001506405894 921575380 /nfs/dbraw/zinc/57/53/80/921575380.db2.gz LWOZTUVDILCCLG-NSHDSACASA-N -1 3 287.360 -0.195 50 0 CBAAHM C[C@H](CNC(=O)CC[C@@H]1NC(=O)[N-]C1=O)Cn1cccn1 ZINC000097915193 230387799 /nfs/dbraw/zinc/38/77/99/230387799.db2.gz LHJBXCDFQFLKET-ZJUUUORDSA-N -1 3 293.327 -0.376 50 0 CBAAHM O=C([N-]c1nc[nH]n1)c1ccc(-n2cncn2)nn1 ZINC000096097904 185096938 /nfs/dbraw/zinc/09/69/38/185096938.db2.gz SXDAKBPJVXKOGG-UHFFFAOYSA-N -1 3 257.217 -0.572 50 0 CBAAHM CN(CCc1cnn(C)c1)Cc1[nH]c(=O)[nH]c1C(=O)[O-] ZINC000097657149 529938132 /nfs/dbraw/zinc/93/81/32/529938132.db2.gz JXKVOBSWBCSWCJ-UHFFFAOYSA-N -1 3 279.300 -0.191 50 0 CBAAHM O=C([O-])[C@@H]1CN(C(CO)CO)C[C@H]1c1cccnc1 ZINC000091288794 180122262 /nfs/dbraw/zinc/12/22/62/180122262.db2.gz MYZIEPZJPIBHGO-NWDGAFQWSA-N -1 3 266.297 -0.465 50 0 CBAAHM Cc1ccc(-c2noc(CN3CC(=O)[N-]C3=O)n2)nn1 ZINC000091664672 180220628 /nfs/dbraw/zinc/22/06/28/180220628.db2.gz QQDZRGOIIXAMGY-UHFFFAOYSA-N -1 3 274.240 -0.113 50 0 CBAAHM CCc1nnc(CNC(=O)CC[C@H]2NC(=O)[N-]C2=O)s1 ZINC000091663859 180220826 /nfs/dbraw/zinc/22/08/26/180220826.db2.gz IFYCCUZTHUNJRO-ZCFIWIBFSA-N -1 3 297.340 -0.295 50 0 CBAAHM O=c1[n-]c(=O)n([C@@H]2CC[C@H](CO)O2)cc1Br ZINC000000039865 351298134 /nfs/dbraw/zinc/29/81/34/351298134.db2.gz MREZUWMZVPBIEE-VDTYLAMSSA-N -1 3 291.101 -0.031 50 0 CBAAHM CS(=O)(=O)[N-]c1ccc(C(=O)OCC(N)=O)cc1 ZINC000012989143 351334859 /nfs/dbraw/zinc/33/48/59/351334859.db2.gz RLJMPUHDILFKST-UHFFFAOYSA-N -1 3 272.282 -0.300 50 0 CBAAHM C[C@H](Cn1cccn1)NC(=O)CC[C@H]1NC(=O)[N-]C1=O ZINC000042501490 351432328 /nfs/dbraw/zinc/43/23/28/351432328.db2.gz ZHTMBHWJBJNDOW-RKDXNWHRSA-N -1 3 279.300 -0.624 50 0 CBAAHM C[C@@H](C(=O)[O-])N1CCN([C@@H](C)C(=O)N2CCOCC2)CC1 ZINC000051659962 351510515 /nfs/dbraw/zinc/51/05/15/351510515.db2.gz PXCNVRUELDGKTQ-RYUDHWBXSA-N -1 3 299.371 -0.676 50 0 CBAAHM C[C@@]1(c2cccc(S(N)(=O)=O)c2)NC(=O)[N-]C1=O ZINC000057218504 351552364 /nfs/dbraw/zinc/55/23/64/351552364.db2.gz HLARBKYKVSVLBB-JTQLQIEISA-N -1 3 269.282 -0.611 50 0 CBAAHM Cc1ccc([O-])c(CN2CCN3C(=O)CNC(=O)[C@@H]3C2)n1 ZINC000065424340 351590399 /nfs/dbraw/zinc/59/03/99/351590399.db2.gz JPMXMJYSLIFANN-NSHDSACASA-N -1 3 290.323 -0.762 50 0 CBAAHM CN(C1CCN(CCC(=O)[O-])CC1)S(C)(=O)=O ZINC000072275906 351645773 /nfs/dbraw/zinc/64/57/73/351645773.db2.gz WPSJLIVMYMTTIH-UHFFFAOYSA-N -1 3 264.347 -0.183 50 0 CBAAHM O=C(N[C@H]1CCN(CC(F)(F)F)C1=O)c1c[n-]nn1 ZINC000112056148 351806739 /nfs/dbraw/zinc/80/67/39/351806739.db2.gz DFHAQSPZXZOTJR-YFKPBYRVSA-N -1 3 277.206 -0.302 50 0 CBAAHM O=C(N[C@H]1CCN(CC(F)(F)F)C1=O)c1cnn[n-]1 ZINC000112056148 351806744 /nfs/dbraw/zinc/80/67/44/351806744.db2.gz DFHAQSPZXZOTJR-YFKPBYRVSA-N -1 3 277.206 -0.302 50 0 CBAAHM O=C(N[C@H]1CCN(CC(F)(F)F)C1=O)c1cn[n-]n1 ZINC000112056148 351806749 /nfs/dbraw/zinc/80/67/49/351806749.db2.gz DFHAQSPZXZOTJR-YFKPBYRVSA-N -1 3 277.206 -0.302 50 0 CBAAHM COC(=O)N[C@H](C)C(=O)NCCc1nc(C)cc(=O)[n-]1 ZINC000223753802 352242440 /nfs/dbraw/zinc/24/24/40/352242440.db2.gz FUNWVHAUAVGHOL-MRVPVSSYSA-N -1 3 282.300 -0.518 50 0 CBAAHM C[C@H](Cc1ccncc1)NC(=O)Cc1c[nH]c(=O)[n-]c1=O ZINC000221243559 352239952 /nfs/dbraw/zinc/23/99/52/352239952.db2.gz QFQXRSVGEMVHHM-SECBINFHSA-N -1 3 288.307 -0.252 50 0 CBAAHM Cc1cc(CNC(=O)CC[C@@H]2NC(=O)[N-]C2=O)ccn1 ZINC000221208089 352240038 /nfs/dbraw/zinc/24/00/38/352240038.db2.gz JFRWFCBDVWCVMA-JTQLQIEISA-N -1 3 276.296 -0.006 50 0 CBAAHM COC[C@H]1CCN(Cc2[nH]c(=O)[nH]c2C(=O)[O-])C1 ZINC000216507614 352231595 /nfs/dbraw/zinc/23/15/95/352231595.db2.gz JNUYVMUCCFKEON-ZETCQYMHSA-N -1 3 255.274 -0.131 50 0 CBAAHM Cc1cc(=O)[n-]c(CCNC(=O)CN2CCOCC2)n1 ZINC000223604461 352242642 /nfs/dbraw/zinc/24/26/42/352242642.db2.gz RMFGGGUSUDYOIC-UHFFFAOYSA-N -1 3 280.328 -0.931 50 0 CBAAHM O=C(c1ccccn1)N1CC(n2c([O-])coc2=O)C1 ZINC000225695654 352249494 /nfs/dbraw/zinc/24/94/94/352249494.db2.gz NZJGXFWCYJKSKX-UHFFFAOYSA-N -1 3 261.237 -0.115 50 0 CBAAHM Nc1nc(NCCc2nnn[n-]2)cc([C@H]2C[C@@H](O)C2)n1 ZINC000244852675 352318305 /nfs/dbraw/zinc/31/83/05/352318305.db2.gz UWPMXAHKCQSKFG-KNVOCYPGSA-N -1 3 276.304 -0.535 50 0 CBAAHM Nc1nc(NCCc2nn[n-]n2)cc([C@H]2C[C@@H](O)C2)n1 ZINC000244852675 352318309 /nfs/dbraw/zinc/31/83/09/352318309.db2.gz UWPMXAHKCQSKFG-KNVOCYPGSA-N -1 3 276.304 -0.535 50 0 CBAAHM COc1nnc(NC(=O)c2cc3n(n2)CCO3)[n-]1 ZINC000291711236 352684596 /nfs/dbraw/zinc/68/45/96/352684596.db2.gz PYCSSOLPOJYXOV-UHFFFAOYSA-N -1 3 250.218 -0.346 50 0 CBAAHM COc1nc(NC(=O)c2cc3n(n2)CCO3)n[n-]1 ZINC000291711236 352684600 /nfs/dbraw/zinc/68/46/00/352684600.db2.gz PYCSSOLPOJYXOV-UHFFFAOYSA-N -1 3 250.218 -0.346 50 0 CBAAHM COc1n[n-]c(NC(=O)c2cc3n(n2)CCO3)n1 ZINC000291711236 352684604 /nfs/dbraw/zinc/68/46/04/352684604.db2.gz PYCSSOLPOJYXOV-UHFFFAOYSA-N -1 3 250.218 -0.346 50 0 CBAAHM CC[C@H](C(=O)[O-])N1CCN(C(=O)CN2CCOCC2)CC1 ZINC000299746500 352728998 /nfs/dbraw/zinc/72/89/98/352728998.db2.gz XUNCAVPKUUHBBA-GFCCVEGCSA-N -1 3 299.371 -0.674 50 0 CBAAHM Cn1cc(-c2noc(C[N-]S(C)(=O)=O)n2)cn1 ZINC000349833898 353465172 /nfs/dbraw/zinc/46/51/72/353465172.db2.gz ONSBIXFVNZICCY-UHFFFAOYSA-N -1 3 257.275 -0.481 50 0 CBAAHM Cc1cc(C(=O)N2CC(Cn3c([O-])coc3=O)C2)nn1C ZINC000575617123 354937732 /nfs/dbraw/zinc/93/77/32/354937732.db2.gz SEGRIGPDMRDSLV-UHFFFAOYSA-N -1 3 292.295 -0.221 50 0 CBAAHM CCOC(=O)[C@H](C)N1CCN2C(=O)[N-]C(=O)[C@H]2C1 ZINC000252476939 220242943 /nfs/dbraw/zinc/24/29/43/220242943.db2.gz FAYHSVPGYIHYGO-JGVFFNPUSA-N -1 3 255.274 -0.826 50 0 CBAAHM C[N-]S(=O)(=O)c1ccc(C(=O)N[C@H]2C[C@@H](O)C2)cn1 ZINC000408524101 220550958 /nfs/dbraw/zinc/55/09/58/220550958.db2.gz XQLMMVLOUSNZTK-DTORHVGOSA-N -1 3 285.325 -0.757 50 0 CBAAHM NS(=O)(=O)c1ccc(Nc2cnnc(=O)[n-]2)cc1 ZINC000005183642 170074421 /nfs/dbraw/zinc/07/44/21/170074421.db2.gz MKPIKQHWBJBVKI-UHFFFAOYSA-N -1 3 267.270 -0.444 50 0 CBAAHM COc1cccc(-n2c(N)c(C=O)c([O-])nc2=O)c1 ZINC000006658311 170223114 /nfs/dbraw/zinc/22/31/14/170223114.db2.gz OFZNWKQDKUUDPI-UHFFFAOYSA-N -1 3 261.237 -0.071 50 0 CBAAHM COc1cccc(-n2c(N)c(C=O)c(=O)[n-]c2=O)c1 ZINC000006658311 170223115 /nfs/dbraw/zinc/22/31/15/170223115.db2.gz OFZNWKQDKUUDPI-UHFFFAOYSA-N -1 3 261.237 -0.071 50 0 CBAAHM C[C@H](O)CNC(=O)c1c([O-])nc2ccccn2c1=O ZINC000009830203 170386411 /nfs/dbraw/zinc/38/64/11/170386411.db2.gz WVKVAGFADRMALC-ZETCQYMHSA-N -1 3 263.253 -0.489 50 0 CBAAHM O=C([O-])CCN1CCN(CCN2CCNC2=O)CC1 ZINC000071859368 176279617 /nfs/dbraw/zinc/27/96/17/176279617.db2.gz KQLOUQBYCAQFFZ-UHFFFAOYSA-N -1 3 270.333 -0.896 50 0 CBAAHM Nc1nc2c(c(=O)[n-]1)CCN(C(=O)[C@@H]1CCOC1)C2 ZINC000072130960 176321636 /nfs/dbraw/zinc/32/16/36/176321636.db2.gz CAMAOQWFSCESCO-SSDOTTSWSA-N -1 3 264.285 -0.727 50 0 CBAAHM COCCCn1cnnc1[C@H](C)NC(=O)c1c[n-]nn1 ZINC000072146568 176324749 /nfs/dbraw/zinc/32/47/49/176324749.db2.gz OIXYEAPUPYUTJI-QMMMGPOBSA-N -1 3 279.304 -0.076 50 0 CBAAHM COCCCn1cnnc1[C@H](C)NC(=O)c1cnn[n-]1 ZINC000072146568 176324750 /nfs/dbraw/zinc/32/47/50/176324750.db2.gz OIXYEAPUPYUTJI-QMMMGPOBSA-N -1 3 279.304 -0.076 50 0 CBAAHM COCCCn1cnnc1[C@H](C)NC(=O)c1cn[n-]n1 ZINC000072146568 176324752 /nfs/dbraw/zinc/32/47/52/176324752.db2.gz OIXYEAPUPYUTJI-QMMMGPOBSA-N -1 3 279.304 -0.076 50 0 CBAAHM Nc1cc(=O)[n-]c(CCNC(=O)c2cccc3ccnn32)n1 ZINC000072174060 176333555 /nfs/dbraw/zinc/33/35/55/176333555.db2.gz OPLUJPXKMRKUEK-UHFFFAOYSA-N -1 3 298.306 -0.028 50 0 CBAAHM Cn1cnc(S(=O)(=O)[N-]CC(=O)NC2CCCC2)c1 ZINC000078743053 177380549 /nfs/dbraw/zinc/38/05/49/177380549.db2.gz SYHZXUMSKIAMLU-UHFFFAOYSA-N -1 3 286.357 -0.243 50 0 CBAAHM O=c1[n-]c2cc3c(cc2[nH]c1=O)=N[C@H]1C=CC=C[C@H]1N=3 ZINC000013161801 275042376 /nfs/dbraw/zinc/04/23/76/275042376.db2.gz XOQWFTQQNQEZKQ-OCAPTIKFSA-N -1 3 266.260 -0.668 50 0 CBAAHM O=c1[n-]c2cc3c(cc2[nH]c1=O)=N[C@@H]1C=CC=C[C@@H]1N=3 ZINC000013161801 275042377 /nfs/dbraw/zinc/04/23/77/275042377.db2.gz XOQWFTQQNQEZKQ-OCAPTIKFSA-N -1 3 266.260 -0.668 50 0 CBAAHM CN1CCC(O)(C(=O)N2CCC[C@@]2(C)C(=O)[O-])CC1 ZINC000426537495 289888217 /nfs/dbraw/zinc/88/82/17/289888217.db2.gz MWXQKUVKNWSACQ-LBPRGKRZSA-N -1 3 270.329 -0.091 50 0 CBAAHM Cn1cc(C(=O)N2CCOC(C)(C)C2)c(=O)[n-]c1=O ZINC000218830446 294211716 /nfs/dbraw/zinc/21/17/16/294211716.db2.gz VUFZLKGVBZCUDY-UHFFFAOYSA-N -1 3 267.285 -0.675 50 0 CBAAHM Cc1nc(CNC(=O)CC[C@@H]2NC(=O)[N-]C2=O)oc1C ZINC000097915176 534371483 /nfs/dbraw/zinc/37/14/83/534371483.db2.gz YOPSANHQVBOWPA-QMMMGPOBSA-N -1 3 280.284 -0.104 50 0 CBAAHM CN1CCCN(CC(=O)N2CC=C[C@H]2C(=O)[O-])CC1 ZINC000426689822 656169653 /nfs/dbraw/zinc/16/96/53/656169653.db2.gz FHIBKXZJBSETFP-NSHDSACASA-N -1 3 267.329 -0.525 50 0 CBAAHM COc1cc(NCCc2nc(N)cc(=O)[n-]2)ncn1 ZINC000065396952 790344679 /nfs/dbraw/zinc/34/46/79/790344679.db2.gz YSYSWXHHKSGRSR-UHFFFAOYSA-N -1 3 262.273 -0.195 50 0 CBAAHM NC(=O)CNS(=O)(=O)C=C([O-])c1ccccc1 ZINC000725376183 790820295 /nfs/dbraw/zinc/82/02/95/790820295.db2.gz SCMPANIOPRRFIT-UHFFFAOYSA-N -1 3 256.283 -0.726 50 0 CBAAHM CCN(CC)S(=O)(=O)NCCc1nc(N)cc(=O)[n-]1 ZINC000823086705 790841690 /nfs/dbraw/zinc/84/16/90/790841690.db2.gz ZFTZFWJVKHMJHB-UHFFFAOYSA-N -1 3 289.361 -0.517 50 0 CBAAHM CN(C[C@@H]1CCCO1)C(=O)CC[C@H]1NC(=O)[N-]C1=O ZINC000097915179 529950463 /nfs/dbraw/zinc/95/04/63/529950463.db2.gz HYRQRKVCSMHYMJ-DTWKUNHWSA-N -1 3 269.301 -0.388 50 0 CBAAHM CN(C[C@H]1CCCO1)C(=O)CC[C@@H]1NC(=O)[N-]C1=O ZINC000097915182 529967360 /nfs/dbraw/zinc/96/73/60/529967360.db2.gz HYRQRKVCSMHYMJ-BDAKNGLRSA-N -1 3 269.301 -0.388 50 0 CBAAHM Cc1cnn(CCNC(=O)CC[C@@H]2NC(=O)[N-]C2=O)c1 ZINC000091526448 180178656 /nfs/dbraw/zinc/17/86/56/180178656.db2.gz QCCWZDFLLMRUTR-VIFPVBQESA-N -1 3 279.300 -0.704 50 0 CBAAHM CCc1nnc(CNC(=O)CC[C@@H]2NC(=O)[N-]C2=O)s1 ZINC000091663860 180220613 /nfs/dbraw/zinc/22/06/13/180220613.db2.gz IFYCCUZTHUNJRO-LURJTMIESA-N -1 3 297.340 -0.295 50 0 CBAAHM O=S(=O)([N-]N1CCOCC1)c1cccc2nonc21 ZINC000000147526 351299184 /nfs/dbraw/zinc/29/91/84/351299184.db2.gz VTQHNAGGZHIYNA-UHFFFAOYSA-N -1 3 284.297 -0.252 50 0 CBAAHM COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)CC(=O)[O-] ZINC000001532130 351303881 /nfs/dbraw/zinc/30/38/81/351303881.db2.gz IAOZJIPTCAWIRG-MNOVXSKESA-N -1 3 294.307 -0.311 50 0 biogenic,in-man CBAAHM CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000002556612 351308718 /nfs/dbraw/zinc/30/87/18/351308718.db2.gz QNBYCZTZNOVDMI-HGNGGELXSA-N -1 3 268.317 -0.105 50 0 endogenous,in-man CBAAHM C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000002566273 351310151 /nfs/dbraw/zinc/31/01/51/351310151.db2.gz NLKUJNGEGZDXGO-XVKPBYJWSA-N -1 3 252.270 -0.149 50 0 endogenous,in-man CBAAHM C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000003014490 351311501 /nfs/dbraw/zinc/31/15/01/351311501.db2.gz ALZVPLKYDKJKQU-XCBNKYQSSA-N -1 3 252.270 -0.149 50 0 endogenous,in-man CBAAHM COC(=O)CNC(=O)CCc1n[n-]c(=S)[nH]c1=O ZINC000003285371 351313032 /nfs/dbraw/zinc/31/30/32/351313032.db2.gz KYYTXWSEMGISTR-UHFFFAOYSA-N -1 3 272.286 -0.538 50 0 CBAAHM COC(=O)CNC(=O)COC(=O)c1ccc([O-])cc1 ZINC000003318526 351313351 /nfs/dbraw/zinc/31/33/51/351313351.db2.gz BXQHGGJXUFJXFT-UHFFFAOYSA-N -1 3 267.237 -0.162 50 0 CBAAHM CC1CCN(S(=O)(=O)c2c[nH]c(=O)[n-]c2=O)CC1 ZINC000004495769 351319432 /nfs/dbraw/zinc/31/94/32/351319432.db2.gz RYDOZWNRNJZFIL-UHFFFAOYSA-N -1 3 273.314 -0.516 50 0 CBAAHM CCCCn1cc(C(=O)[N-]C(=O)OC)c(=O)[nH]c1=O ZINC000005713752 351323818 /nfs/dbraw/zinc/32/38/18/351323818.db2.gz SKEYVIHAZIYRDZ-UHFFFAOYSA-N -1 3 269.257 -0.167 50 0 CBAAHM COC(=O)CNC(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000010891108 351329648 /nfs/dbraw/zinc/32/96/48/351329648.db2.gz QXNISGYQZRQSKX-UHFFFAOYSA-N -1 3 286.309 -0.039 50 0 CBAAHM CCOC(=O)N1CCN(Cc2cc(=O)[n-]c(=O)[nH]2)CC1 ZINC000020031261 351352889 /nfs/dbraw/zinc/35/28/89/351352889.db2.gz JIYKVXCZTHDDGN-UHFFFAOYSA-N -1 3 282.300 -0.250 50 0 CBAAHM Cc1cc(CN(C)C(=O)C[C@@H]2NC(=O)[N-]C2=O)no1 ZINC000042400893 351431051 /nfs/dbraw/zinc/43/10/51/351431051.db2.gz PCIFXJLODOKUFR-QMMMGPOBSA-N -1 3 266.257 -0.460 50 0 CBAAHM Cc1nc(C)c(CC(=O)NC[C@@H]2COCCO2)c(=O)[n-]1 ZINC000048809515 351479446 /nfs/dbraw/zinc/47/94/46/351479446.db2.gz SCEHIIVWLIEXFN-SNVBAGLBSA-N -1 3 281.312 -0.539 50 0 CBAAHM NS(=O)(=O)c1ccc(CCNC(=O)c2c[n-]nn2)cc1 ZINC000048889114 351481436 /nfs/dbraw/zinc/48/14/36/351481436.db2.gz OAMZLGLWWBSCRX-UHFFFAOYSA-N -1 3 295.324 -0.575 50 0 CBAAHM NS(=O)(=O)c1ccc(CCNC(=O)c2cnn[n-]2)cc1 ZINC000048889114 351481442 /nfs/dbraw/zinc/48/14/42/351481442.db2.gz OAMZLGLWWBSCRX-UHFFFAOYSA-N -1 3 295.324 -0.575 50 0 CBAAHM NS(=O)(=O)c1ccc(CCNC(=O)c2cn[n-]n2)cc1 ZINC000048889114 351481447 /nfs/dbraw/zinc/48/14/47/351481447.db2.gz OAMZLGLWWBSCRX-UHFFFAOYSA-N -1 3 295.324 -0.575 50 0 CBAAHM COCc1cc(N2CCN(C)[C@@H](C(=O)[O-])C2)ncn1 ZINC000067805387 351611122 /nfs/dbraw/zinc/61/11/22/351611122.db2.gz HBPJTQVLXMMWTG-SNVBAGLBSA-N -1 3 266.301 -0.172 50 0 CBAAHM CCNc1ncc(CN2CC[C@](N)(C(=O)[O-])C2)cn1 ZINC000067739538 351611140 /nfs/dbraw/zinc/61/11/40/351611140.db2.gz AXTAIGRADBKCPB-GFCCVEGCSA-N -1 3 265.317 -0.104 50 0 CBAAHM CO[C@H]1C[C@@H](O)C12CCN(C(=O)c1cnc[n-]c1=O)CC2 ZINC000091320685 351743204 /nfs/dbraw/zinc/74/32/04/351743204.db2.gz FXRFMPLIZOQPIS-MNOVXSKESA-N -1 3 293.323 -0.228 50 0 CBAAHM CC(C)n1cc(NC(=O)NCc2c[nH]c(=O)[n-]c2=O)nn1 ZINC000097674439 351778424 /nfs/dbraw/zinc/77/84/24/351778424.db2.gz SXHVPAJKZGUORN-UHFFFAOYSA-N -1 3 293.287 -0.443 50 0 CBAAHM CCOC(=O)[C@@H](C)n1c(=S)[nH]c2c1c(=O)[n-]c(=O)n2C ZINC000100685823 351781618 /nfs/dbraw/zinc/78/16/18/351781618.db2.gz CHSMMORFBOXIDM-RXMQYKEDSA-N -1 3 298.324 -0.164 50 0 CBAAHM COCCn1c(=S)[nH]c2c1c(=O)[n-]c(=O)n2C ZINC000100563006 351781668 /nfs/dbraw/zinc/78/16/68/351781668.db2.gz GOASAQHTUCWZIH-UHFFFAOYSA-N -1 3 256.287 -0.642 50 0 CBAAHM CCOC(=O)[C@@H](C)N1CCN2C(=O)[N-]C(=O)[C@@H]2C1 ZINC000095407446 351771109 /nfs/dbraw/zinc/77/11/09/351771109.db2.gz FAYHSVPGYIHYGO-SFYZADRCSA-N -1 3 255.274 -0.826 50 0 CBAAHM CCCOC(=O)Cc1nc2c([n-]1)n(C)c(=O)[nH]c2=O ZINC000095469521 351772013 /nfs/dbraw/zinc/77/20/13/351772013.db2.gz PFJBISBXJSTDDV-UHFFFAOYSA-N -1 3 266.257 -0.554 50 0 CBAAHM C[C@@]1(O)CCN(C(=O)c2ccc3n[n-]nc3c2)C[C@@H]1O ZINC000096164922 351773024 /nfs/dbraw/zinc/77/30/24/351773024.db2.gz XMLVXJHQJPPAPC-WCQYABFASA-N -1 3 276.296 -0.084 50 0 CBAAHM COC(=O)N[C@H](C)C(=O)NCCNc1nc(C)cc(=O)[n-]1 ZINC000219666197 352238072 /nfs/dbraw/zinc/23/80/72/352238072.db2.gz YRMDRPSDQAUEFP-MRVPVSSYSA-N -1 3 297.315 -0.649 50 0 CBAAHM CCc1cc(C(=O)NCc2c[nH]c(=O)[n-]c2=O)ccn1 ZINC000221444368 352241151 /nfs/dbraw/zinc/24/11/51/352241151.db2.gz NTGZJLNBQKGKLY-UHFFFAOYSA-N -1 3 274.280 -0.049 50 0 CBAAHM Cc1cc(=O)[n-]c(CCNC(=O)c2cnccn2)n1 ZINC000222239869 352241493 /nfs/dbraw/zinc/24/14/93/352241493.db2.gz PJZBKEXDLCAKQD-UHFFFAOYSA-N -1 3 259.269 -0.159 50 0 CBAAHM O=C(c1c[nH]c(=O)[n-]c1=O)N1CCC[C@H](c2cc[nH]n2)C1 ZINC000215567079 352230745 /nfs/dbraw/zinc/23/07/45/352230745.db2.gz JUZLMTVZHPLSID-QMMMGPOBSA-N -1 3 289.295 -0.194 50 0 CBAAHM CCCn1ccnc1CNC(=O)CC[C@@H]1NC(=O)[N-]C1=O ZINC000223528995 352242711 /nfs/dbraw/zinc/24/27/11/352242711.db2.gz XBSDBZLJUQKPTB-VIFPVBQESA-N -1 3 293.327 -0.103 50 0 CBAAHM CC(C)N1C[C@H](C(=O)N(CCN(C)C)CC(=O)[O-])CC1=O ZINC000225916766 352250610 /nfs/dbraw/zinc/25/06/10/352250610.db2.gz APFVJLQTZKGACV-LLVKDONJSA-N -1 3 299.371 -0.282 50 0 CBAAHM C[N-]S(=O)(=O)c1ccc(C(=O)N2CCN[C@H](C)C2)o1 ZINC000155244127 188193340 /nfs/dbraw/zinc/19/33/40/188193340.db2.gz LUVJRHXQXHLTNX-MRVPVSSYSA-N -1 3 287.341 -0.378 50 0 CBAAHM CC(C)(C)OC(=O)N[C@H](C[C@@H]1CNCN1)C(=O)[O-] ZINC000390822349 353792010 /nfs/dbraw/zinc/79/20/10/353792010.db2.gz IUDKSSDDKCRXGM-HTQZYQBOSA-N -1 3 259.306 -0.127 50 0 CBAAHM CCO[C@H](C)C(=O)NCCc1nc(N)cc(=O)[n-]1 ZINC000426431178 354241562 /nfs/dbraw/zinc/24/15/62/354241562.db2.gz WZNLPJOPXODQRO-SSDOTTSWSA-N -1 3 254.290 -0.152 50 0 CBAAHM Cc1nc(C)n(CCCNC(=O)c2cncc(=O)[n-]2)n1 ZINC000426534150 354243324 /nfs/dbraw/zinc/24/33/24/354243324.db2.gz YMVJLLCYGGKTSR-UHFFFAOYSA-N -1 3 276.300 -0.202 50 0 CBAAHM O=C(NCCn1c([O-])coc1=O)c1ccncc1F ZINC000575617233 354937768 /nfs/dbraw/zinc/93/77/68/354937768.db2.gz UWEJOQIJHLVNFN-UHFFFAOYSA-N -1 3 267.216 -0.071 50 0 CBAAHM Cc1nn(C)c(Cl)c1S(=O)(=O)[N-][C@H]1COC[C@@H]1O ZINC000584884155 355041691 /nfs/dbraw/zinc/04/16/91/355041691.db2.gz APTZLKSFJMGSEY-BQBZGAKWSA-N -1 3 295.748 -0.580 50 0 CBAAHM COCCc1noc([C@@H](C)NC(=O)c2c[n-]nn2)n1 ZINC000584886826 355041901 /nfs/dbraw/zinc/04/19/01/355041901.db2.gz IJZDQTCWQGHQJJ-ZCFIWIBFSA-N -1 3 266.261 -0.132 50 0 CBAAHM COCCc1noc([C@@H](C)NC(=O)c2cnn[n-]2)n1 ZINC000584886826 355041904 /nfs/dbraw/zinc/04/19/04/355041904.db2.gz IJZDQTCWQGHQJJ-ZCFIWIBFSA-N -1 3 266.261 -0.132 50 0 CBAAHM COCCc1noc([C@@H](C)NC(=O)c2cn[n-]n2)n1 ZINC000584886826 355041907 /nfs/dbraw/zinc/04/19/07/355041907.db2.gz IJZDQTCWQGHQJJ-ZCFIWIBFSA-N -1 3 266.261 -0.132 50 0 CBAAHM CC1(C)C[C@@H](O)CCN(C(=O)CN2CC(=O)[N-]C2=O)C1 ZINC000584889975 355042587 /nfs/dbraw/zinc/04/25/87/355042587.db2.gz VHEMZEKZIPMZLQ-VIFPVBQESA-N -1 3 283.328 -0.452 50 0 CBAAHM CCC1(O)CN(C(=O)c2ccc(S(=O)(=O)[N-]C)nc2)C1 ZINC000298312281 200392565 /nfs/dbraw/zinc/39/25/65/200392565.db2.gz JJENVFHOVWXHEH-UHFFFAOYSA-N -1 3 299.352 -0.413 50 0 CBAAHM Cc1noc(C)c1S(=O)(=O)[N-]C[C@@]1(O)CCOC1 ZINC000178986972 189159669 /nfs/dbraw/zinc/15/96/69/189159669.db2.gz SRXNXASAGGEXKD-JTQLQIEISA-N -1 3 276.314 -0.279 50 0 CBAAHM CN1CCN(Cc2cccnc2N)C[C@H]1C(=O)[O-] ZINC000244633129 220238259 /nfs/dbraw/zinc/23/82/59/220238259.db2.gz FXDQKWZSZMBJTQ-JTQLQIEISA-N -1 3 250.302 -0.136 50 0 CBAAHM O=c1[n-]c(=O)n([C@H]2CC[C@@H](CO)O2)cc1Br ZINC000000039862 296524030 /nfs/dbraw/zinc/52/40/30/296524030.db2.gz MREZUWMZVPBIEE-CAHLUQPWSA-N -1 3 291.101 -0.031 50 0 CBAAHM CN(c1ccccc1)S(=O)(=O)c1c[nH]c(=O)[n-]c1=O ZINC000004480003 169970873 /nfs/dbraw/zinc/97/08/73/169970873.db2.gz FGZHLKZOOZQMJM-UHFFFAOYSA-N -1 3 281.293 -0.112 50 0 CBAAHM O=C(Nc1cc(Cl)ccc1[O-])C(=O)N1CCNC(=O)C1 ZINC000040285023 174219241 /nfs/dbraw/zinc/21/92/41/174219241.db2.gz LWMVIYZHBRRDTH-UHFFFAOYSA-N -1 3 297.698 -0.058 50 0 CBAAHM COCCCn1cnnc1[C@@H](C)NC(=O)c1c[n-]nn1 ZINC000072146569 176324834 /nfs/dbraw/zinc/32/48/34/176324834.db2.gz OIXYEAPUPYUTJI-MRVPVSSYSA-N -1 3 279.304 -0.076 50 0 CBAAHM COCCCn1cnnc1[C@@H](C)NC(=O)c1cnn[n-]1 ZINC000072146569 176324836 /nfs/dbraw/zinc/32/48/36/176324836.db2.gz OIXYEAPUPYUTJI-MRVPVSSYSA-N -1 3 279.304 -0.076 50 0 CBAAHM COCCCn1cnnc1[C@@H](C)NC(=O)c1cn[n-]n1 ZINC000072146569 176324837 /nfs/dbraw/zinc/32/48/37/176324837.db2.gz OIXYEAPUPYUTJI-MRVPVSSYSA-N -1 3 279.304 -0.076 50 0 CBAAHM CC(C)O[C@H]1CN(Cc2cc(=O)[n-]c(=O)[nH]2)C[C@@H]1O ZINC000670442927 544791404 /nfs/dbraw/zinc/79/14/04/544791404.db2.gz OSNOOCNNPZTJEQ-UWVGGRQHSA-N -1 3 269.301 -0.142 50 0 CBAAHM Nc1nc(N2CCN(C(=O)[C@@H]3CCOC3)CC2)cc(=O)[n-]1 ZINC000426633921 420266410 /nfs/dbraw/zinc/26/64/10/420266410.db2.gz MYURCOKRLJODNQ-SECBINFHSA-N -1 3 293.327 -0.551 50 0 CBAAHM CC(C)C[C@H]1COCCN1C(=O)c1cc(=O)[n-]c(=O)[nH]1 ZINC000215832356 277501947 /nfs/dbraw/zinc/50/19/47/277501947.db2.gz DZQWBVRWESBIRA-VIFPVBQESA-N -1 3 281.312 -0.050 50 0 CBAAHM CCS(=O)(=O)N1CCc2c(nc(N(C)C)[n-]c2=O)C1 ZINC000071751431 280016346 /nfs/dbraw/zinc/01/63/46/280016346.db2.gz UQVBPNJTBGKLJH-UHFFFAOYSA-N -1 3 286.357 -0.456 50 0 CBAAHM O=C([O-])CCC(=O)N[C@H]1COC[C@@H]1N1CCCC1 ZINC000534637850 328334572 /nfs/dbraw/zinc/33/45/72/328334572.db2.gz NDMWWKLOLPMBQA-UWVGGRQHSA-N -1 3 256.302 -0.169 50 0 CBAAHM O=C(N[C@H]1COC[C@@H]1N1CCCC1)c1c[n-]nn1 ZINC000534638515 328334921 /nfs/dbraw/zinc/33/49/21/328334921.db2.gz PCFFHBRSPFHNFO-UWVGGRQHSA-N -1 3 251.290 -0.602 50 0 CBAAHM O=C(N[C@H]1COC[C@@H]1N1CCCC1)c1cn[n-]n1 ZINC000534638515 328334923 /nfs/dbraw/zinc/33/49/23/328334923.db2.gz PCFFHBRSPFHNFO-UWVGGRQHSA-N -1 3 251.290 -0.602 50 0 CBAAHM O=C(N[C@H]1COC[C@@H]1N1CCCC1)c1cnn[n-]1 ZINC000534638515 328334925 /nfs/dbraw/zinc/33/49/25/328334925.db2.gz PCFFHBRSPFHNFO-UWVGGRQHSA-N -1 3 251.290 -0.602 50 0 CBAAHM CCOCCn1c(=S)[nH]c2c1c(=O)[n-]c(=O)n2C ZINC000100626737 528872250 /nfs/dbraw/zinc/87/22/50/528872250.db2.gz YGKSNZDZBQJPTH-UHFFFAOYSA-N -1 3 270.314 -0.252 50 0 CBAAHM Cc1cc(CS(=O)(=O)[N-][C@@H]2C(=O)NCC2(C)C)no1 ZINC000585094265 570392162 /nfs/dbraw/zinc/39/21/62/570392162.db2.gz YNLHNYFHEXBDFL-SECBINFHSA-N -1 3 287.341 -0.073 50 0 CBAAHM CC1(C)CNC(=O)[C@@H]1[N-]S(=O)(=O)C[C@@H]1CCOC1 ZINC000585094145 570392274 /nfs/dbraw/zinc/39/22/74/570392274.db2.gz IPFNSDBHIZHTRF-BDAKNGLRSA-N -1 3 276.358 -0.533 50 0 CBAAHM CC[C@@H](C)NC(=O)CN1CCN([C@@H](C)C(=O)[O-])CC1 ZINC000051659443 597073232 /nfs/dbraw/zinc/07/32/32/597073232.db2.gz MYLRDEWZDCUIEC-MNOVXSKESA-N -1 3 271.361 -0.008 50 0 CBAAHM Cn1ccnc1-c1cn(Cc2cc(=O)[n-]cn2)nn1 ZINC000091818520 656058770 /nfs/dbraw/zinc/05/87/70/656058770.db2.gz BRJAFRRDOJIAPI-UHFFFAOYSA-N -1 3 257.257 -0.190 50 0 CBAAHM CCN(CC)S(=O)(=O)[N-]Cc1nc(C(=O)NC)no1 ZINC000823086686 790841141 /nfs/dbraw/zinc/84/11/41/790841141.db2.gz UARPUVYLMUXMTK-UHFFFAOYSA-N -1 3 291.333 -0.895 50 0 CBAAHM C[C@@H](CCC(=O)NCCC(=O)[O-])N1CCN(C)CC1 ZINC000823789406 790854368 /nfs/dbraw/zinc/85/43/68/790854368.db2.gz LSZQCKDAHQTIMI-NSHDSACASA-N -1 3 271.361 -0.007 50 0 CBAAHM O=C([O-])CNC(=O)NCCN1CCCC[C@H]1CO ZINC001506420187 921577479 /nfs/dbraw/zinc/57/74/79/921577479.db2.gz XNOALNPYBGKWFE-VIFPVBQESA-N -1 3 259.306 -0.783 50 0 CBAAHM CN(C[C@H]1CCCO1)C(=O)CC[C@H]1NC(=O)[N-]C1=O ZINC000097915180 529967223 /nfs/dbraw/zinc/96/72/23/529967223.db2.gz HYRQRKVCSMHYMJ-RKDXNWHRSA-N -1 3 269.301 -0.388 50 0 CBAAHM NS(=O)(=O)c1ccc(NCc2cc(=O)[n-]c(=O)[nH]2)cc1 ZINC000000712182 351300990 /nfs/dbraw/zinc/30/09/90/351300990.db2.gz IKVGCLIOLREFQY-UHFFFAOYSA-N -1 3 296.308 -0.677 50 0 CBAAHM CNS(=O)(=O)[N-][C@@H](Cc1ccccc1)C(=O)OC ZINC000002385318 351308922 /nfs/dbraw/zinc/30/89/22/351308922.db2.gz VSIYRAOHEAIFBL-JTQLQIEISA-N -1 3 272.326 -0.176 50 0 CBAAHM Cc1nc(S(=O)(=O)[N-][C@H]2CCS(=O)(=O)C2)cn1C ZINC000004302171 351317724 /nfs/dbraw/zinc/31/77/24/351317724.db2.gz GLKNVOBMBAXNLP-QMMMGPOBSA-N -1 3 293.370 -0.806 50 0 CBAAHM O=c1[n-]c(=O)c(S(=O)(=O)N2CCCCCC2)c[nH]1 ZINC000004495753 351318994 /nfs/dbraw/zinc/31/89/94/351318994.db2.gz YPSUIFLYPDAGNJ-UHFFFAOYSA-N -1 3 273.314 -0.372 50 0 CBAAHM CNC(=O)c1nn[n-]c1I ZINC000004395230 351319318 /nfs/dbraw/zinc/31/93/18/351319318.db2.gz JOPZXTSKPZUUHZ-UHFFFAOYSA-N -1 3 252.015 -0.231 50 0 CBAAHM CNC(=O)c1[n-]nnc1I ZINC000004395230 351319322 /nfs/dbraw/zinc/31/93/22/351319322.db2.gz JOPZXTSKPZUUHZ-UHFFFAOYSA-N -1 3 252.015 -0.231 50 0 CBAAHM Cn1c(=O)c2nc(-c3ccccc3)c(=O)[n-]c2n(C)c1=O ZINC000017111816 351346731 /nfs/dbraw/zinc/34/67/31/351346731.db2.gz HWRZOCLCLPASEE-UHFFFAOYSA-N -1 3 284.275 -0.013 50 0 CBAAHM Cn1cc[n+]2c1[C@@]([O-])(C(F)(F)F)[C@H](C(=O)[O-])C2 ZINC000025047484 351362268 /nfs/dbraw/zinc/36/22/68/351362268.db2.gz ZEGWPIVYFNJMBS-YLWLKBPMSA-O -1 3 251.184 -0.223 50 0 CBAAHM O=C(C[C@@H]1NC(=O)[N-]C1=O)NC[C@H]1Cc2ccccc2O1 ZINC000042727170 351437357 /nfs/dbraw/zinc/43/73/57/351437357.db2.gz KAZMFCCVXKAMBH-ZJUUUORDSA-N -1 3 289.291 -0.296 50 0 CBAAHM O=C(c1ncccc1[O-])N1CCC2(CC1)NCCNC2=O ZINC000067818343 351610373 /nfs/dbraw/zinc/61/03/73/351610373.db2.gz OVOUWNUJNQJDEM-UHFFFAOYSA-N -1 3 290.323 -0.519 50 0 CBAAHM O=C([O-])CCN1CCN(C(=O)CN2CCCC2)CC1 ZINC000069947912 351633217 /nfs/dbraw/zinc/63/32/17/351633217.db2.gz VRYJWNNVVHQFBA-UHFFFAOYSA-N -1 3 269.345 -0.299 50 0 CBAAHM CCOC(=O)C([O-])(C(=O)OCC)[C@@H](OC)OCC ZINC000071777108 351643949 /nfs/dbraw/zinc/64/39/49/351643949.db2.gz RAOHIJAHJDCPCY-JTQLQIEISA-N -1 3 264.274 -0.147 50 0 CBAAHM O=C1[N-]C(=O)[C@H](c2ccc([C@@H]3NC(=O)NC3=O)cc2)N1 ZINC000071772434 351644881 /nfs/dbraw/zinc/64/48/81/351644881.db2.gz HPAKLZPPIYEKBI-YUMQZZPRSA-N -1 3 274.236 -0.552 50 0 CBAAHM Cc1cc(N2CCN(CCC(=O)[O-])C[C@H](O)C2)nc(N)n1 ZINC000097602556 351778308 /nfs/dbraw/zinc/77/83/08/351778308.db2.gz VUZUWNNGQORIEP-JTQLQIEISA-N -1 3 295.343 -0.675 50 0 CBAAHM CCn1cc(NC(=O)CC[C@@H]2NC(=O)[N-]C2=O)cn1 ZINC000097729977 351779271 /nfs/dbraw/zinc/77/92/71/351779271.db2.gz ZXJNWDQGOWQNRI-QMMMGPOBSA-N -1 3 265.273 -0.170 50 0 CBAAHM CCOC(=O)[C@H](C)n1c(=S)[nH]c2c1c(=O)[n-]c(=O)n2C ZINC000100685825 351781276 /nfs/dbraw/zinc/78/12/76/351781276.db2.gz CHSMMORFBOXIDM-YFKPBYRVSA-N -1 3 298.324 -0.164 50 0 CBAAHM COC(=O)N[C@@H](C)C(=O)NCCc1nc(C)cc(=O)[n-]1 ZINC000223753753 352242524 /nfs/dbraw/zinc/24/25/24/352242524.db2.gz FUNWVHAUAVGHOL-QMMMGPOBSA-N -1 3 282.300 -0.518 50 0 CBAAHM O=C(CSCC1CC1)NCc1c[nH]c(=O)[n-]c1=O ZINC000221304833 352240915 /nfs/dbraw/zinc/24/09/15/352240915.db2.gz XMEOWPRJTITSEP-UHFFFAOYSA-N -1 3 269.326 -0.177 50 0 CBAAHM O=C([O-])CN1CC[C@@H](NC(=O)c2ccccc2)[C@H](O)C1 ZINC000252499406 352377427 /nfs/dbraw/zinc/37/74/27/352377427.db2.gz SADBTYLILXSFLL-VXGBXAGGSA-N -1 3 278.308 -0.064 50 0 CBAAHM Cn1cnc(S(=O)(=O)[N-][C@@H]2CCn3nccc3C2)c1 ZINC000253472768 352383304 /nfs/dbraw/zinc/38/33/04/352383304.db2.gz PHTCZTCFVGOZLD-SECBINFHSA-N -1 3 281.341 -0.090 50 0 CBAAHM CO[C@H]1COC[C@@H]1[N-]S(=O)(=O)c1c(C)noc1C ZINC000289756732 352667589 /nfs/dbraw/zinc/66/75/89/352667589.db2.gz YZDHFLAWRHIBAC-IUCAKERBSA-N -1 3 276.314 -0.016 50 0 CBAAHM CC[C@@H](C(=O)[O-])N1CCN(C(=O)CN2CCOCC2)CC1 ZINC000299746501 352729021 /nfs/dbraw/zinc/72/90/21/352729021.db2.gz XUNCAVPKUUHBBA-LBPRGKRZSA-N -1 3 299.371 -0.674 50 0 CBAAHM O=C(N[C@@H]1CCCN(C(=O)C2CC2)C1)c1c[n-]nn1 ZINC000299763791 352730112 /nfs/dbraw/zinc/73/01/12/352730112.db2.gz DEGAXDXOHSMMCH-SECBINFHSA-N -1 3 263.301 -0.065 50 0 CBAAHM O=C(N[C@@H]1CCCN(C(=O)C2CC2)C1)c1cnn[n-]1 ZINC000299763791 352730117 /nfs/dbraw/zinc/73/01/17/352730117.db2.gz DEGAXDXOHSMMCH-SECBINFHSA-N -1 3 263.301 -0.065 50 0 CBAAHM O=C(N[C@@H]1CCCN(C(=O)C2CC2)C1)c1cn[n-]n1 ZINC000299763791 352730120 /nfs/dbraw/zinc/73/01/20/352730120.db2.gz DEGAXDXOHSMMCH-SECBINFHSA-N -1 3 263.301 -0.065 50 0 CBAAHM O=C([O-])CCN1CCN(C(=O)CN2CCC[C@H](O)C2)CC1 ZINC000426615075 354243130 /nfs/dbraw/zinc/24/31/30/354243130.db2.gz HGJPBBBZNZIMLO-LBPRGKRZSA-N -1 3 299.371 -0.938 50 0 CBAAHM O=C(N[C@@H]1CCc2c[nH]nc2C1)c1cncc(=O)[n-]1 ZINC000584895221 355043877 /nfs/dbraw/zinc/04/38/77/355043877.db2.gz LMEJHXJZXFELQH-MRVPVSSYSA-N -1 3 259.269 -0.220 50 0 CBAAHM O=C(NCCn1nc(C2CC2)ccc1=O)c1c[n-]nn1 ZINC000585149926 355046721 /nfs/dbraw/zinc/04/67/21/355046721.db2.gz CEHYKVAVQFAJTD-UHFFFAOYSA-N -1 3 274.284 -0.331 50 0 CBAAHM O=C(NCCn1nc(C2CC2)ccc1=O)c1cnn[n-]1 ZINC000585149926 355046725 /nfs/dbraw/zinc/04/67/25/355046725.db2.gz CEHYKVAVQFAJTD-UHFFFAOYSA-N -1 3 274.284 -0.331 50 0 CBAAHM O=C(NCCn1nc(C2CC2)ccc1=O)c1cn[n-]n1 ZINC000585149926 355046727 /nfs/dbraw/zinc/04/67/27/355046727.db2.gz CEHYKVAVQFAJTD-UHFFFAOYSA-N -1 3 274.284 -0.331 50 0 CBAAHM O=C([O-])[C@H]1CNCCN(C(=O)C2(O)CCCCC2)C1 ZINC000097773008 304198838 /nfs/dbraw/zinc/19/88/38/304198838.db2.gz RYMXEJNBJRWHSX-JTQLQIEISA-N -1 3 270.329 -0.186 50 0 CBAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H]1CCS(=O)(=O)C1 ZINC000007308511 170277390 /nfs/dbraw/zinc/27/73/90/170277390.db2.gz DJISIJJVCCANGW-MRVPVSSYSA-N -1 3 294.354 -0.243 50 0 CBAAHM CCCNC(=O)Cn1cc(Br)c(=O)[n-]c1=O ZINC000009606426 170382562 /nfs/dbraw/zinc/38/25/62/170382562.db2.gz GMPABCNZNPEXFQ-UHFFFAOYSA-N -1 3 290.117 -0.175 50 0 CBAAHM N[C@@H]1CS(=O)(=O)C[C@@H]1[N-]C(=O)C(Cl)(Cl)Cl ZINC000036107773 411624648 /nfs/dbraw/zinc/62/46/48/411624648.db2.gz RNOCOHMWSWVQFQ-DMTCNVIQSA-N -1 3 295.575 -0.403 50 0 CBAAHM CCNC(=O)C[C@H]1CCCCN1Cc1nc(=O)[n-][nH]1 ZINC000285013427 196178526 /nfs/dbraw/zinc/17/85/26/196178526.db2.gz ZITOTJBZUPHKAG-SECBINFHSA-N -1 3 267.333 -0.021 50 0 CBAAHM Nc1nc2c(c(=O)[n-]1)CCN(C(=O)[C@H]1CCOC1)C2 ZINC000072130961 176321535 /nfs/dbraw/zinc/32/15/35/176321535.db2.gz CAMAOQWFSCESCO-ZETCQYMHSA-N -1 3 264.285 -0.727 50 0 CBAAHM CCNC(=O)C[C@@H]1CCCCN1Cc1nc(=O)[n-][nH]1 ZINC000285013430 419608868 /nfs/dbraw/zinc/60/88/68/419608868.db2.gz ZITOTJBZUPHKAG-VIFPVBQESA-N -1 3 267.333 -0.021 50 0 CBAAHM C[C@H]1CN(Cc2cc(=O)[n-]c(=O)[nH]2)CC(=O)N1C ZINC000670434655 544789810 /nfs/dbraw/zinc/78/98/10/544789810.db2.gz PACZARVURFFFQV-ZETCQYMHSA-N -1 3 252.274 -0.450 50 0 CBAAHM CN(C)[C@@H]1C[C@@H](CO)N(Cc2cnn(CCC(=O)[O-])c2)C1 ZINC000097301241 289335648 /nfs/dbraw/zinc/33/56/48/289335648.db2.gz JQHDDNUCWDUYLH-OLZOCXBDSA-N -1 3 296.371 -0.145 50 0 CBAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCCC1 ZINC000000496037 300889440 /nfs/dbraw/zinc/88/94/40/300889440.db2.gz KGPOJUMFFOZFEY-UHFFFAOYSA-N -1 3 259.287 -0.844 50 0 CBAAHM CCc1nc(S(=O)(=O)[N-][C@H]2COC[C@@H]2OC)c[nH]1 ZINC000534636348 328333907 /nfs/dbraw/zinc/33/39/07/328333907.db2.gz WIEYBCSQYIOLSW-YUMQZZPRSA-N -1 3 275.330 -0.336 50 0 CBAAHM CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000001786138 336122755 /nfs/dbraw/zinc/12/27/55/336122755.db2.gz JYOAXOMPIXKMKK-YUMQZZPRSA-N -1 3 259.306 -0.805 50 0 endogenous,in-man CBAAHM C[C@@H](CNC(=O)CC[C@@H]1NC(=O)[N-]C1=O)Cn1cccn1 ZINC000097915192 533892340 /nfs/dbraw/zinc/89/23/40/533892340.db2.gz LHJBXCDFQFLKET-UWVGGRQHSA-N -1 3 293.327 -0.376 50 0 CBAAHM CN1CCC(c2n[nH]c(=O)n2CCC(=O)[O-])CC1 ZINC000065432944 517945520 /nfs/dbraw/zinc/94/55/20/517945520.db2.gz LWOWLHFCKNBFHM-UHFFFAOYSA-N -1 3 254.290 -0.145 50 0 CBAAHM O=C(CC[C@H]1NC(=O)[N-]C1=O)NCCCCn1ccnc1 ZINC000097915196 534453746 /nfs/dbraw/zinc/45/37/46/534453746.db2.gz ITJAMLJEEVOURB-SNVBAGLBSA-N -1 3 293.327 -0.232 50 0 CBAAHM CN1CCCN(CC(=O)N2C[C@H]3[C@H](C(=O)[O-])[C@H]3C2)CC1 ZINC000823778347 790851433 /nfs/dbraw/zinc/85/14/33/790851433.db2.gz HBTVNHYAOQCOTA-PJXYFTJBSA-N -1 3 281.356 -0.587 50 0 CBAAHM CC[C@@H](C(=O)N1CCN(CC(=O)[O-])C(=O)C1)N(C)CC ZINC000952873121 790934916 /nfs/dbraw/zinc/93/49/16/790934916.db2.gz URAFZIRQRSCAHT-JTQLQIEISA-N -1 3 285.344 -0.528 50 0 CBAAHM CSC[C@@](C)(O)C[N-]S(=O)(=O)c1cn(C)cn1 ZINC000096025972 185066350 /nfs/dbraw/zinc/06/63/50/185066350.db2.gz RQFPPAYAXYWCLN-VIFPVBQESA-N -1 3 279.387 -0.188 50 0 CBAAHM Cn1cnc(S(=O)(=O)[N-]C[C@@](C)(O)C2CC2)c1 ZINC000096025825 185066365 /nfs/dbraw/zinc/06/63/65/185066365.db2.gz WCFGWNGOCXJIJQ-SNVBAGLBSA-N -1 3 259.331 -0.141 50 0 CBAAHM CCS(=O)(=O)CCNC(=O)c1cnc(C)[n-]c1=O ZINC000096147852 185106319 /nfs/dbraw/zinc/10/63/19/185106319.db2.gz UHOFYWLAZFZCAU-UHFFFAOYSA-N -1 3 273.314 -0.757 50 0 CBAAHM CN(C[C@@H]1CCCO1)C(=O)CC[C@@H]1NC(=O)[N-]C1=O ZINC000097915181 529950466 /nfs/dbraw/zinc/95/04/66/529950466.db2.gz HYRQRKVCSMHYMJ-IUCAKERBSA-N -1 3 269.301 -0.388 50 0 CBAAHM C[C@@H]1CN(C(=O)Cc2cnc[n-]c2=O)C[C@]1(C)O ZINC000091425091 180151986 /nfs/dbraw/zinc/15/19/86/180151986.db2.gz GGZSSDOCWKTKQP-PELKAZGASA-N -1 3 251.286 -0.458 50 0 CBAAHM CCOC([O-])=NC(=O)c1cn([C@H](CC)CO)c(=O)[nH]c1=O ZINC000000481105 351301364 /nfs/dbraw/zinc/30/13/64/351301364.db2.gz BQBULHXGWYTPGS-SSDOTTSWSA-N -1 3 299.283 -0.634 50 0 CBAAHM CCOC(=O)[N-]C(=O)c1cn([C@H](CC)CO)c(=O)[nH]c1=O ZINC000000481105 351301366 /nfs/dbraw/zinc/30/13/66/351301366.db2.gz BQBULHXGWYTPGS-SSDOTTSWSA-N -1 3 299.283 -0.634 50 0 CBAAHM CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)NCC(=O)[O-] ZINC000001576051 351303539 /nfs/dbraw/zinc/30/35/39/351303539.db2.gz MNZHHDPWDWQJCQ-YUMQZZPRSA-N -1 3 259.306 -0.935 50 0 CBAAHM COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CC(=O)[O-] ZINC000001532129 351304203 /nfs/dbraw/zinc/30/42/03/351304203.db2.gz IAOZJIPTCAWIRG-GHMZBOCLSA-N -1 3 294.307 -0.311 50 0 biogenic,in-man CBAAHM O=S(=O)([N-]Cc1ccco1)[C@H]1CCS(=O)(=O)C1 ZINC000004158445 351316830 /nfs/dbraw/zinc/31/68/30/351316830.db2.gz SRZOHADVGILVRG-VIFPVBQESA-N -1 3 279.339 -0.114 50 0 CBAAHM Cc1nc(N2CCN(C)CC2)[n-]c(=O)c1CCO ZINC000012321515 351332538 /nfs/dbraw/zinc/33/25/38/351332538.db2.gz IZZNLOCGLGQXER-UHFFFAOYSA-N -1 3 252.318 -0.635 50 0 CBAAHM CNC(=O)CC[N-]S(=O)(=O)c1c(C)noc1C ZINC000047836132 351465557 /nfs/dbraw/zinc/46/55/57/351465557.db2.gz QMJIHWLVGHYQHT-UHFFFAOYSA-N -1 3 261.303 -0.294 50 0 CBAAHM C[C@H](Cn1cccn1)NC(=O)CC[C@@H]1NC(=O)[N-]C1=O ZINC000042501496 351432250 /nfs/dbraw/zinc/43/22/50/351432250.db2.gz ZHTMBHWJBJNDOW-BDAKNGLRSA-N -1 3 279.300 -0.624 50 0 CBAAHM Cc1nc(CN(C)[C@@H]2CCS(=O)(=O)C2)cc(=O)[n-]1 ZINC000041392720 351423403 /nfs/dbraw/zinc/42/34/03/351423403.db2.gz QYTSSDATQXHDLL-SNVBAGLBSA-N -1 3 271.342 -0.303 50 0 CBAAHM C[C@@H]1CN(Cc2nc3c(cnn3C)c(=O)[n-]2)CCO1 ZINC000054417964 351535664 /nfs/dbraw/zinc/53/56/64/351535664.db2.gz ZIAGXSIXCAKCGL-MRVPVSSYSA-N -1 3 263.301 -0.123 50 0 CBAAHM C[C@]1(c2ccc(S(N)(=O)=O)cc2)NC(=O)[N-]C1=O ZINC000057218400 351552507 /nfs/dbraw/zinc/55/25/07/351552507.db2.gz FESXHSNRDOBCFP-SNVBAGLBSA-N -1 3 269.282 -0.611 50 0 CBAAHM Cn1ncc2c1nc(CN1CCCOCC1)[n-]c2=O ZINC000065568830 351592923 /nfs/dbraw/zinc/59/29/23/351592923.db2.gz SXVCFTQLQQEWCC-UHFFFAOYSA-N -1 3 263.301 -0.121 50 0 CBAAHM O=C([N-]N1CC(=O)NC1=O)c1cc(-c2ccco2)[nH]n1 ZINC000058159502 351556443 /nfs/dbraw/zinc/55/64/43/351556443.db2.gz QBANINRKXZTGGW-UHFFFAOYSA-N -1 3 275.224 -0.134 50 0 CBAAHM Cc1cc([N-]C(=O)[C@H](C)N2CCNC(=O)C2)on1 ZINC000057882568 351556819 /nfs/dbraw/zinc/55/68/19/351556819.db2.gz UMBZLVPBPYVGLF-QMMMGPOBSA-N -1 3 252.274 -0.258 50 0 CBAAHM CS(=O)(=O)NC[C@@H]1CCCCN1CCC(=O)[O-] ZINC000089486722 351730708 /nfs/dbraw/zinc/73/07/08/351730708.db2.gz QICOCHYUCWFFAI-VIFPVBQESA-N -1 3 264.347 -0.135 50 0 CBAAHM CN1c2ccccc2[C@@](O)(c2sc(N)nc2[O-])C1=O ZINC000096315797 351775063 /nfs/dbraw/zinc/77/50/63/351775063.db2.gz TWYMGBBLAGNAOD-QPUJVOFHSA-N -1 3 277.305 -0.193 50 0 CBAAHM Cn1ncc2c1nc(CN1CCn3ccnc3C1)[n-]c2=O ZINC000097201133 351776972 /nfs/dbraw/zinc/77/69/72/351776972.db2.gz FLUOXLMODRYBJJ-UHFFFAOYSA-N -1 3 285.311 -0.131 50 0 CBAAHM CCCCNC(=O)N1CCN2C(=O)[N-]C(=O)[C@H]2C1 ZINC000095467208 351771928 /nfs/dbraw/zinc/77/19/28/351771928.db2.gz XNVOVNLDYKXLOS-MRVPVSSYSA-N -1 3 254.290 -0.268 50 0 CBAAHM CCOC(=O)Cc1nc(N2CCOCC2)cc(=O)[n-]1 ZINC000096179468 351773108 /nfs/dbraw/zinc/77/31/08/351773108.db2.gz KSZKVHPIAYRXAH-UHFFFAOYSA-N -1 3 267.285 -0.288 50 0 CBAAHM O=C(N[C@@H]1CCN(CC(F)(F)F)C1=O)c1c[n-]nn1 ZINC000112056146 351807289 /nfs/dbraw/zinc/80/72/89/351807289.db2.gz DFHAQSPZXZOTJR-RXMQYKEDSA-N -1 3 277.206 -0.302 50 0 CBAAHM O=C(N[C@@H]1CCN(CC(F)(F)F)C1=O)c1cnn[n-]1 ZINC000112056146 351807291 /nfs/dbraw/zinc/80/72/91/351807291.db2.gz DFHAQSPZXZOTJR-RXMQYKEDSA-N -1 3 277.206 -0.302 50 0 CBAAHM O=C(N[C@@H]1CCN(CC(F)(F)F)C1=O)c1cn[n-]n1 ZINC000112056146 351807292 /nfs/dbraw/zinc/80/72/92/351807292.db2.gz DFHAQSPZXZOTJR-RXMQYKEDSA-N -1 3 277.206 -0.302 50 0 CBAAHM COC(=O)C[N-]S(=O)(=O)CC[C@@H]1CCCO1 ZINC000170665112 351999550 /nfs/dbraw/zinc/99/95/50/351999550.db2.gz QRANAAWMPXJZEE-QMMMGPOBSA-N -1 3 251.304 -0.352 50 0 CBAAHM CCc1nc(S(=O)(=O)[N-][C@@H]2CCOC[C@H]2O)c[nH]1 ZINC000219328565 352236782 /nfs/dbraw/zinc/23/67/82/352236782.db2.gz MKYBSUQMJSRFJJ-HTQZYQBOSA-N -1 3 275.330 -0.600 50 0 CBAAHM CN1CCN(C)[C@H](CNC(=O)c2ccc([O-])cn2)C1 ZINC000219616544 352238286 /nfs/dbraw/zinc/23/82/86/352238286.db2.gz DFLLUCQRUWYLIL-SNVBAGLBSA-N -1 3 264.329 -0.237 50 0 CBAAHM CO[C@@H]1CCOC[C@H]1NC(=O)Cc1c(C)nc(C)[n-]c1=O ZINC000221422502 352240928 /nfs/dbraw/zinc/24/09/28/352240928.db2.gz YPKBZSSEFAFGAH-VXGBXAGGSA-N -1 3 295.339 -0.151 50 0 CBAAHM O=S(=O)(c1ccc(-c2nnn[n-]2)cc1)N1CCOCC1 ZINC000197748113 352228359 /nfs/dbraw/zinc/22/83/59/352228359.db2.gz WRZHVOWAARPVEN-UHFFFAOYSA-N -1 3 295.324 -0.112 50 0 CBAAHM O=S(=O)(c1ccc(-c2nn[n-]n2)cc1)N1CCOCC1 ZINC000197748113 352228363 /nfs/dbraw/zinc/22/83/63/352228363.db2.gz WRZHVOWAARPVEN-UHFFFAOYSA-N -1 3 295.324 -0.112 50 0 CBAAHM Cn1ccnc1SCCNC(=O)C[C@@H]1NC(=O)[N-]C1=O ZINC000215881453 352230285 /nfs/dbraw/zinc/23/02/85/352230285.db2.gz IESHMLHVEHKNJN-ZETCQYMHSA-N -1 3 297.340 -0.774 50 0 CBAAHM NC(=O)[C@H]1CN(Cc2ccc(-c3nnn[n-]3)cc2)CCO1 ZINC000216155405 352231678 /nfs/dbraw/zinc/23/16/78/352231678.db2.gz GJTVDFZUGIFLQS-LLVKDONJSA-N -1 3 288.311 -0.447 50 0 CBAAHM NC(=O)[C@H]1CN(Cc2ccc(-c3nn[n-]n3)cc2)CCO1 ZINC000216155405 352231681 /nfs/dbraw/zinc/23/16/81/352231681.db2.gz GJTVDFZUGIFLQS-LLVKDONJSA-N -1 3 288.311 -0.447 50 0 CBAAHM O=C(N1CC[C@@H](n2c([O-])coc2=O)C1)N1CCNC1=O ZINC000225703035 352249367 /nfs/dbraw/zinc/24/93/67/352249367.db2.gz OXPVZSQNMPPZLK-SSDOTTSWSA-N -1 3 282.256 -0.815 50 0 CBAAHM CN(C)S(=O)(=O)[N-]Cc1nc(-c2ccc[nH]c2=O)no1 ZINC000238897638 352315538 /nfs/dbraw/zinc/31/55/38/352315538.db2.gz RESPGJJSIZRJIS-UHFFFAOYSA-N -1 3 299.312 -0.267 50 0 CBAAHM Cc1[n-][nH]c(=O)c1CC(=O)NCCN1CCC[C@H](CO)C1 ZINC000299765672 352729978 /nfs/dbraw/zinc/72/99/78/352729978.db2.gz BNRQILHNWWOTNK-NSHDSACASA-N -1 3 296.371 -0.626 50 0 CBAAHM C[C@H]1CCCN(CCNC(=O)Cc2n[nH]c(=O)[n-]2)C1 ZINC000426537398 354243042 /nfs/dbraw/zinc/24/30/42/354243042.db2.gz CENUMJZUNCPZRM-VIFPVBQESA-N -1 3 267.333 -0.099 50 0 CBAAHM COC(=O)c1cc([O-])cc(C(=O)N2CC[C@H](O)[C@H](O)C2)c1 ZINC000584901463 355045836 /nfs/dbraw/zinc/04/58/36/355045836.db2.gz OKHPPYNUBUVCHP-NWDGAFQWSA-N -1 3 295.291 -0.254 50 0 CBAAHM Cc1cc(=O)[n-]c(CCNC(=O)CN2CCC[C@@H](O)C2)n1 ZINC000584885702 355041602 /nfs/dbraw/zinc/04/16/02/355041602.db2.gz WRASSNKFJHJUHV-LLVKDONJSA-N -1 3 294.355 -0.394 50 0 CBAAHM COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)[O-] ZINC000001532131 291256400 /nfs/dbraw/zinc/25/64/00/291256400.db2.gz IAOZJIPTCAWIRG-WDEREUQCSA-N -1 3 294.307 -0.311 50 0 biogenic,in-man CBAAHM CC(C)C[C@@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)[O-] ZINC000008469299 372756306 /nfs/dbraw/zinc/75/63/06/372756306.db2.gz MMFKFJORZBJVNF-VHSXEESVSA-N -1 3 268.317 -0.105 50 0 endogenous,in-man CBAAHM CC(C)C[C@@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)[O-] ZINC000008469299 372756313 /nfs/dbraw/zinc/75/63/13/372756313.db2.gz MMFKFJORZBJVNF-VHSXEESVSA-N -1 3 268.317 -0.105 50 0 endogenous,in-man CBAAHM COC[C@@H]1[C@H](NC(=O)c2c[n-]nn2)[C@@H]2CCO[C@H]12 ZINC000219358935 372870957 /nfs/dbraw/zinc/87/09/57/372870957.db2.gz IXBBVMUVVKVNLX-WDQPUEAGSA-N -1 3 252.274 -0.416 50 0 CBAAHM COC[C@@H]1[C@H](NC(=O)c2cnn[n-]2)[C@@H]2CCO[C@H]12 ZINC000219358935 372870962 /nfs/dbraw/zinc/87/09/62/372870962.db2.gz IXBBVMUVVKVNLX-WDQPUEAGSA-N -1 3 252.274 -0.416 50 0 CBAAHM COC[C@@H]1[C@H](NC(=O)c2cn[n-]n2)[C@@H]2CCO[C@H]12 ZINC000219358935 372870969 /nfs/dbraw/zinc/87/09/69/372870969.db2.gz IXBBVMUVVKVNLX-WDQPUEAGSA-N -1 3 252.274 -0.416 50 0 CBAAHM Nc1nnc(SCc2cc(=O)[n-]c(=O)[nH]2)s1 ZINC000006219572 170183300 /nfs/dbraw/zinc/18/33/00/170183300.db2.gz YUSUMTIFSHTNJC-UHFFFAOYSA-N -1 3 257.300 -0.211 50 0 CBAAHM COc1ccc([C@H]2[N-]S(=O)(=O)N=C2N)cc1OC ZINC000006457939 170202950 /nfs/dbraw/zinc/20/29/50/170202950.db2.gz FHWHKKXNROETOX-SECBINFHSA-N -1 3 271.298 -0.050 50 0 CBAAHM CCOC(=O)CSc1nc2c(cnn2CCO)c(=O)[n-]1 ZINC000007418120 170283861 /nfs/dbraw/zinc/28/38/61/170283861.db2.gz YYMNPSBKQZFQKH-UHFFFAOYSA-N -1 3 298.324 -0.233 50 0 CBAAHM COC(=O)CSc1nc2c(cnn2CCO)c(=O)[n-]1 ZINC000007418111 170283871 /nfs/dbraw/zinc/28/38/71/170283871.db2.gz YXHDGDRPTZWNIZ-UHFFFAOYSA-N -1 3 284.297 -0.623 50 0 CBAAHM CC(=O)CSc1nc2c(cnn2CCO)c(=O)[n-]1 ZINC000007418305 170284140 /nfs/dbraw/zinc/28/41/40/170284140.db2.gz OZQNHVYQXLKQNQ-UHFFFAOYSA-N -1 3 268.298 -0.207 50 0 CBAAHM N[C@H]1CS(=O)(=O)C[C@H]1[N-]C(=O)C(Cl)(Cl)Cl ZINC000036008907 411625048 /nfs/dbraw/zinc/62/50/48/411625048.db2.gz RNOCOHMWSWVQFQ-IUYQGCFVSA-N -1 3 295.575 -0.403 50 0 CBAAHM C[N-]S(=O)(=O)c1ccc(S(N)(=O)=O)cc1Cl ZINC000071771364 176262374 /nfs/dbraw/zinc/26/23/74/176262374.db2.gz PQRGLTIMCLVRPR-UHFFFAOYSA-N -1 3 284.746 -0.105 50 0 CBAAHM O=C(c1ccccc1-c1nnn[n-]1)N1CCOC[C@H](O)C1 ZINC000077304044 177250785 /nfs/dbraw/zinc/25/07/85/177250785.db2.gz UTDWPCBKJXCNEG-SECBINFHSA-N -1 3 289.295 -0.300 50 0 CBAAHM O=C(c1ccccc1-c1nn[n-]n1)N1CCOC[C@H](O)C1 ZINC000077304044 177250787 /nfs/dbraw/zinc/25/07/87/177250787.db2.gz UTDWPCBKJXCNEG-SECBINFHSA-N -1 3 289.295 -0.300 50 0 CBAAHM CCn1cc(NC(=O)C[C@H]2NC(=O)[N-]C2=O)ccc1=O ZINC000049092823 419448286 /nfs/dbraw/zinc/44/82/86/419448286.db2.gz RYQOVZIBNKHZAB-MRVPVSSYSA-N -1 3 278.268 -0.595 50 0 CBAAHM COc1cc(C[N-]S(=O)(=O)N2CCOCC2)on1 ZINC000660010452 420480651 /nfs/dbraw/zinc/48/06/51/420480651.db2.gz MVEVLYKDXIGGGO-UHFFFAOYSA-N -1 3 277.302 -0.650 50 0 CBAAHM CC[C@@H](C)n1c(=O)[n-]c2c1c(=O)n(C)c(=O)n2C ZINC000000349964 276421403 /nfs/dbraw/zinc/42/14/03/276421403.db2.gz JONKNKGJNHPOOW-ZCFIWIBFSA-N -1 3 252.274 -0.302 50 0 CBAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@]2(NC(=O)CS2)S1 ZINC000001236724 277023762 /nfs/dbraw/zinc/02/37/62/277023762.db2.gz RSNINXSQNRJXBO-QMMMGPOBSA-N -1 3 274.327 -0.537 50 0 CBAAHM CC(C)Cn1c(=O)[n-]c2c1c(=O)n(C)c(=O)n2C ZINC000012442723 277515925 /nfs/dbraw/zinc/51/59/25/277515925.db2.gz MFQTZNXKHGDLCF-UHFFFAOYSA-N -1 3 252.274 -0.205 50 0 CBAAHM CN1CCC(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)[O-])[C@H]4C2=O)CC1 ZINC000002553867 289883456 /nfs/dbraw/zinc/88/34/56/289883456.db2.gz GTZSZTZSWUSZPY-MCYUEQNJSA-N -1 3 292.335 -0.053 50 0 CBAAHM Cn1cc(I)c(=O)[n-]c1=O ZINC000032265545 294245211 /nfs/dbraw/zinc/24/52/11/294245211.db2.gz VQCQTJWSCCBUFL-UHFFFAOYSA-N -1 3 252.011 -0.322 50 0 CBAAHM NC(=O)[C@@H]1C[C@@]2(NC(=O)[N-]C2=O)c2cc(F)ccc2O1 ZINC000000002486 295128826 /nfs/dbraw/zinc/12/88/26/295128826.db2.gz WAAPEIZFCHNLKK-QPUJVOFHSA-N -1 3 279.227 -0.503 50 0 in-vivo CBAAHM NC(=O)[C@H]1C[C@]2(NC(=O)[N-]C2=O)c2cc(F)ccc2O1 ZINC000000005704 295163833 /nfs/dbraw/zinc/16/38/33/295163833.db2.gz WAAPEIZFCHNLKK-PELKAZGASA-N -1 3 279.227 -0.503 50 0 in-vivo CBAAHM O=C([O-])CCC(=O)N1C[C@H](O)[C@@H](N2CCCCC2)C1 ZINC000534644183 328329925 /nfs/dbraw/zinc/32/99/25/328329925.db2.gz QXLCRLPSFDBHGW-QWRGUYRKSA-N -1 3 270.329 -0.091 50 0 CBAAHM CCOc1cc(CNC(=O)C[C@H]2NC(=O)[N-]C2=O)ccn1 ZINC000097742935 528269240 /nfs/dbraw/zinc/26/92/40/528269240.db2.gz FUFWOESZWXRJCT-SECBINFHSA-N -1 3 292.295 -0.305 50 0 CBAAHM Cc1cc(CS(=O)(=O)[N-][C@@H]2C(=O)NCC2(C)C)on1 ZINC000585094241 570392195 /nfs/dbraw/zinc/39/21/95/570392195.db2.gz VQZJUPYUNVIXTE-SECBINFHSA-N -1 3 287.341 -0.073 50 0 CBAAHM CN(C)CCN(CC(=O)[O-])C(=O)CCN1CCCC1=O ZINC000426674085 596948892 /nfs/dbraw/zinc/94/88/92/596948892.db2.gz CCKQVTWZORNEOM-UHFFFAOYSA-N -1 3 285.344 -0.526 50 0 CBAAHM C[C@H](CN1CCN(C)CC1)NCc1n[nH]c(=O)[n-]1 ZINC000821271039 790830958 /nfs/dbraw/zinc/83/09/58/790830958.db2.gz KYKHWPZUWOWKSO-SECBINFHSA-N -1 3 254.338 -0.764 50 0 CBAAHM C[C@H](CCC(=O)NCCC(=O)[O-])N1CCN(C)CC1 ZINC000823789405 790853700 /nfs/dbraw/zinc/85/37/00/790853700.db2.gz LSZQCKDAHQTIMI-LLVKDONJSA-N -1 3 271.361 -0.007 50 0 CBAAHM CC(C)CN1CCN(C(=O)NCC(=O)[O-])C[C@H]1CCO ZINC001506405890 921575090 /nfs/dbraw/zinc/57/50/90/921575090.db2.gz LWOZTUVDILCCLG-LLVKDONJSA-N -1 3 287.360 -0.195 50 0 CBAAHM COC[C@@H]1[C@@H](NC(=O)c2cnc(C)[n-]c2=O)[C@@H]2CCO[C@H]12 ZINC000222761947 230398653 /nfs/dbraw/zinc/39/86/53/230398653.db2.gz YAWWNBOHRVKGQX-IELRGYKMSA-N -1 3 293.323 -0.142 50 0 CBAAHM Cc1[nH]c(=O)[n-]c(=O)c1NC(=O)CCCNC(=O)C1CC1 ZINC000095964555 185044891 /nfs/dbraw/zinc/04/48/91/185044891.db2.gz WWKYITDARFRCTK-UHFFFAOYSA-N -1 3 294.311 -0.383 50 0 CBAAHM C[C@@H]1CN(C(=O)Cc2cnc[n-]c2=O)C[C@@]1(O)C1CC1 ZINC000091643478 180214343 /nfs/dbraw/zinc/21/43/43/180214343.db2.gz YXDOKFAGMZSPHW-OTYXRUKQSA-N -1 3 277.324 -0.068 50 0 CBAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC(C)CC1 ZINC000000223827 351299084 /nfs/dbraw/zinc/29/90/84/351299084.db2.gz DUDKQFIEKJQHFO-UHFFFAOYSA-N -1 3 287.341 -0.208 50 0 CBAAHM CCOC(=O)Cn1cc(Br)c(=O)[n-]c1=O ZINC000000187377 351299220 /nfs/dbraw/zinc/29/92/20/351299220.db2.gz CZBCNYUTAAUYOU-UHFFFAOYSA-N -1 3 277.074 -0.138 50 0 CBAAHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)NCCO ZINC000002999673 351311722 /nfs/dbraw/zinc/31/17/22/351311722.db2.gz PWADWGUYYUXYNS-UHFFFAOYSA-N -1 3 277.280 -0.399 50 0 CBAAHM O=c1[n-]c(=O)c(S(=O)(=O)N2CCc3ccccc32)c[nH]1 ZINC000004479991 351319405 /nfs/dbraw/zinc/31/94/05/351319405.db2.gz PXSBTNOSHXYBBA-UHFFFAOYSA-N -1 3 293.304 -0.185 50 0 CBAAHM O=c1[n-]c(=O)c(S(=O)(=O)N2CCCCC2)c[nH]1 ZINC000033327124 351383362 /nfs/dbraw/zinc/38/33/62/351383362.db2.gz DYUFKTRXVRQZPD-UHFFFAOYSA-N -1 3 259.287 -0.762 50 0 CBAAHM O=C(Nc1ccccc1[O-])C(=O)N1CCNC(=O)C1 ZINC000036354452 351391512 /nfs/dbraw/zinc/39/15/12/351391512.db2.gz MAIBFINPTFLWCG-UHFFFAOYSA-N -1 3 263.253 -0.711 50 0 CBAAHM COC(=O)C[N-]S(=O)(=O)c1cccc2nonc21 ZINC000016991883 351345244 /nfs/dbraw/zinc/34/52/44/351345244.db2.gz XGDNDBMKIQAFLA-UHFFFAOYSA-N -1 3 271.254 -0.326 50 0 CBAAHM C[C@@H](Cn1cccn1)NC(=O)CC[C@@H]1NC(=O)[N-]C1=O ZINC000042501493 351432410 /nfs/dbraw/zinc/43/24/10/351432410.db2.gz ZHTMBHWJBJNDOW-IUCAKERBSA-N -1 3 279.300 -0.624 50 0 CBAAHM Cc1nc(CN(C)[C@H]2CCS(=O)(=O)C2)cc(=O)[n-]1 ZINC000041392722 351423184 /nfs/dbraw/zinc/42/31/84/351423184.db2.gz QYTSSDATQXHDLL-JTQLQIEISA-N -1 3 271.342 -0.303 50 0 CBAAHM CN(C)c1ccc(NC(=O)C[C@@H]2NC(=O)[N-]C2=O)cn1 ZINC000048421842 351472453 /nfs/dbraw/zinc/47/24/53/351472453.db2.gz QVMZUXJNBJGLMV-QMMMGPOBSA-N -1 3 277.284 -0.316 50 0 CBAAHM Cc1nc2[n-]cnn2c(=O)c1CN1CCN(C)CC1 ZINC000075283321 351666549 /nfs/dbraw/zinc/66/65/49/351666549.db2.gz MSDDIBWSMJOHLT-UHFFFAOYSA-N -1 3 262.317 -0.527 50 0 CBAAHM CC(=O)Oc1cc(=O)c2c([O-])n(C)c(=O)n(C)c-2n1 ZINC000075279465 351666764 /nfs/dbraw/zinc/66/67/64/351666764.db2.gz CUWQCCIBKRVJNY-UHFFFAOYSA-N -1 3 265.225 -0.737 50 0 CBAAHM CC(=O)Oc1cc([O-])c2c(=O)n(C)c(=O)n(C)c2n1 ZINC000075279465 351666767 /nfs/dbraw/zinc/66/67/67/351666767.db2.gz CUWQCCIBKRVJNY-UHFFFAOYSA-N -1 3 265.225 -0.737 50 0 CBAAHM CC(=O)Oc1cc(=O)c2c([n-]1)n(C)c(=O)n(C)c2=O ZINC000075279465 351666768 /nfs/dbraw/zinc/66/67/68/351666768.db2.gz CUWQCCIBKRVJNY-UHFFFAOYSA-N -1 3 265.225 -0.737 50 0 CBAAHM O=C(CC[C@H]1NC(=O)[N-]C1=O)NCC[C@@H]1CCCO1 ZINC000097637173 351778834 /nfs/dbraw/zinc/77/88/34/351778834.db2.gz VLSBCQVAMBTSEY-DTWKUNHWSA-N -1 3 269.301 -0.340 50 0 CBAAHM NC(=O)c1cccc2nc(-c3ncn4c3nn[nH]c4=O)[n-]c21 ZINC000097455119 351779026 /nfs/dbraw/zinc/77/90/26/351779026.db2.gz IIJDSVYJWAWEHZ-UHFFFAOYSA-N -1 3 296.250 -0.133 50 0 CBAAHM NC(=O)c1cccc2[n-]c(-c3ncn4c3nn[nH]c4=O)nc21 ZINC000097455119 351779028 /nfs/dbraw/zinc/77/90/28/351779028.db2.gz IIJDSVYJWAWEHZ-UHFFFAOYSA-N -1 3 296.250 -0.133 50 0 CBAAHM CCCc1nnc([N-]CC(=O)N2CCNCC2)o1 ZINC000095390489 351771027 /nfs/dbraw/zinc/77/10/27/351771027.db2.gz QPFRLVAJERDNBL-UHFFFAOYSA-N -1 3 253.306 -0.134 50 0 CBAAHM CCCCNC(=O)N1CCN2C(=O)[N-]C(=O)[C@@H]2C1 ZINC000095467207 351772290 /nfs/dbraw/zinc/77/22/90/351772290.db2.gz XNVOVNLDYKXLOS-QMMMGPOBSA-N -1 3 254.290 -0.268 50 0 CBAAHM CCc1nc(S(=O)(=O)[N-][C@@H]2COCC[C@H]2O)c[nH]1 ZINC000220385532 352239041 /nfs/dbraw/zinc/23/90/41/352239041.db2.gz AJYJKGZAQBXZSE-HTQZYQBOSA-N -1 3 275.330 -0.600 50 0 CBAAHM CN(Cc1[nH]nc2c1CCC2)C(=O)c1cc(=O)[n-]c(=O)[nH]1 ZINC000214959806 352230141 /nfs/dbraw/zinc/23/01/41/352230141.db2.gz DLBLHXMPCGKLFI-UHFFFAOYSA-N -1 3 289.295 -0.453 50 0 CBAAHM CN(Cc1n[nH]c2c1CCC2)C(=O)c1cc(=O)[n-]c(=O)[nH]1 ZINC000214959806 352230143 /nfs/dbraw/zinc/23/01/43/352230143.db2.gz DLBLHXMPCGKLFI-UHFFFAOYSA-N -1 3 289.295 -0.453 50 0 CBAAHM Cc1cc(N2CCN(CCC(=O)[O-])C[C@@H](O)C2)nc(N)n1 ZINC000217391559 352233263 /nfs/dbraw/zinc/23/32/63/352233263.db2.gz VUZUWNNGQORIEP-SNVBAGLBSA-N -1 3 295.343 -0.675 50 0 CBAAHM CN(C)C[C@@H](O)c1cc2n(n1)CCCN(CC(=O)[O-])C2 ZINC000223629712 352242865 /nfs/dbraw/zinc/24/28/65/352242865.db2.gz NFNDCXRDGOOQKM-GFCCVEGCSA-N -1 3 282.344 -0.232 50 0 CBAAHM Cc1cc(-c2noc(C[N-]S(=O)(=O)N(C)C)n2)no1 ZINC000238885272 352315501 /nfs/dbraw/zinc/31/55/01/352315501.db2.gz PXFVGQGQKIAJQZ-UHFFFAOYSA-N -1 3 287.301 -0.071 50 0 CBAAHM Cn1cc([C@H](NC(=O)c2c[n-]nn2)[C@H]2C[C@@H](O)C2)cn1 ZINC000240825096 352316350 /nfs/dbraw/zinc/31/63/50/352316350.db2.gz QMSVQEKBSODVPW-POZPLHJXSA-N -1 3 276.300 -0.220 50 0 CBAAHM Cn1cc([C@H](NC(=O)c2cnn[n-]2)[C@H]2C[C@@H](O)C2)cn1 ZINC000240825096 352316354 /nfs/dbraw/zinc/31/63/54/352316354.db2.gz QMSVQEKBSODVPW-POZPLHJXSA-N -1 3 276.300 -0.220 50 0 CBAAHM Cn1cc([C@H](NC(=O)c2cn[n-]n2)[C@H]2C[C@@H](O)C2)cn1 ZINC000240825096 352316355 /nfs/dbraw/zinc/31/63/55/352316355.db2.gz QMSVQEKBSODVPW-POZPLHJXSA-N -1 3 276.300 -0.220 50 0 CBAAHM COCCn1cncc1CNC(=O)c1c[n-]nn1 ZINC000299776702 352730070 /nfs/dbraw/zinc/73/00/70/352730070.db2.gz CYZIPWLBMUTJDX-UHFFFAOYSA-N -1 3 250.262 -0.422 50 0 CBAAHM COCCn1cncc1CNC(=O)c1cnn[n-]1 ZINC000299776702 352730073 /nfs/dbraw/zinc/73/00/73/352730073.db2.gz CYZIPWLBMUTJDX-UHFFFAOYSA-N -1 3 250.262 -0.422 50 0 CBAAHM COCCn1cncc1CNC(=O)c1cn[n-]n1 ZINC000299776702 352730075 /nfs/dbraw/zinc/73/00/75/352730075.db2.gz CYZIPWLBMUTJDX-UHFFFAOYSA-N -1 3 250.262 -0.422 50 0 CBAAHM C[C@@H]1CN(CC(=O)NCc2c[nH]c(=O)[n-]c2=O)C[C@H](C)O1 ZINC000299801731 352731277 /nfs/dbraw/zinc/73/12/77/352731277.db2.gz XJUFVCBPVSUSLS-DTORHVGOSA-N -1 3 296.327 -0.387 50 0 CBAAHM Cc1cnc(C(=O)N2CC[C@@H](n3c([O-])coc3=O)C2)cn1 ZINC000225702052 189762875 /nfs/dbraw/zinc/76/28/75/189762875.db2.gz WOXVWHVRQOTYAW-SECBINFHSA-N -1 3 290.279 -0.022 50 0 CBAAHM CCOC(=O)[C@@H](C)N1CCN2C(=O)[N-]C(=O)[C@H]2C1 ZINC000252476938 220242542 /nfs/dbraw/zinc/24/25/42/220242542.db2.gz FAYHSVPGYIHYGO-HTQZYQBOSA-N -1 3 255.274 -0.826 50 0 CBAAHM CS(=O)(=O)[N-]c1cnc(N2CCOCC2)nc1 ZINC000085555709 135037632 /nfs/dbraw/zinc/03/76/32/135037632.db2.gz YVAXBZFUMUQVPF-UHFFFAOYSA-N -1 3 258.303 -0.315 50 0 CBAAHM O=C(NCc1nnc2ccccn21)c1cc(=O)[n-]c(=O)[nH]1 ZINC000008405313 170335249 /nfs/dbraw/zinc/33/52/49/170335249.db2.gz HRJJWORWPNPWFI-UHFFFAOYSA-N -1 3 286.251 -0.964 50 0 CBAAHM Cc1ccn2c(c1)nc([O-])c(C(=O)NCCO)c2=O ZINC000009830154 170386267 /nfs/dbraw/zinc/38/62/67/170386267.db2.gz BIFDYQHLDQWEDS-UHFFFAOYSA-N -1 3 263.253 -0.569 50 0 CBAAHM Cc1cccn2c(=O)c(C(=O)NCCO)c([O-])nc12 ZINC000009830111 170386446 /nfs/dbraw/zinc/38/64/46/170386446.db2.gz RLWZAAKTGZQZKK-UHFFFAOYSA-N -1 3 263.253 -0.569 50 0 CBAAHM Cc1cc(=O)[n-]c(NCCNC(=O)c2cnccn2)n1 ZINC000222321131 544490174 /nfs/dbraw/zinc/49/01/74/544490174.db2.gz IDQLKRKQHBZBCA-UHFFFAOYSA-N -1 3 274.284 -0.290 50 0 CBAAHM Nc1nc([O-])c([C@@]2(O)C(=O)Nc3ccc(F)cc32)s1 ZINC000102731324 419479935 /nfs/dbraw/zinc/47/99/35/419479935.db2.gz KRLMUUNNUDFOJZ-WRWORJQWSA-N -1 3 281.268 -0.078 50 0 CBAAHM O=C1[N-]C(=O)[C@@]2(CCCN(S(=O)(=O)c3ccoc3)C2)N1 ZINC000671684760 544830886 /nfs/dbraw/zinc/83/08/86/544830886.db2.gz AIPIGGUIDIYAAU-NSHDSACASA-N -1 3 299.308 -0.358 50 0 CBAAHM Cc1cc(N2CCN(C(=O)NCC(=O)[O-])CC2)nc(N)n1 ZINC000426486456 420266632 /nfs/dbraw/zinc/26/66/32/420266632.db2.gz SKPWRNUPMCLLID-UHFFFAOYSA-N -1 3 294.315 -0.717 50 0 CBAAHM Nc1cc(=O)[n-]c(CCNC(=O)[C@H]2CCC[C@H](O)C2)n1 ZINC000218943899 262348079 /nfs/dbraw/zinc/34/80/79/262348079.db2.gz VWZDWHWRLXIQMH-IUCAKERBSA-N -1 3 280.328 -0.026 50 0 CBAAHM CC[C@@H]1[C@@H](NC(=O)c2cn(C)c(=O)[n-]c2=O)[C@@H]2CCO[C@H]12 ZINC000219085600 280589990 /nfs/dbraw/zinc/58/99/90/280589990.db2.gz ZLDJXMGABJWZRR-JZSSXWJLSA-N -1 3 293.323 -0.383 50 0 CBAAHM CC[C@H]1COCCN1S(=O)(=O)c1c[nH]c(=O)[n-]c1=O ZINC000077525415 288325367 /nfs/dbraw/zinc/32/53/67/288325367.db2.gz GRWNAWMAOYJAJG-ZETCQYMHSA-N -1 3 289.313 -0.725 50 0 CBAAHM NC(=O)[C@@H]1C[C@]2(NC(=O)[N-]C2=O)c2cc(F)ccc2O1 ZINC000003789766 295130974 /nfs/dbraw/zinc/13/09/74/295130974.db2.gz WAAPEIZFCHNLKK-UFBFGSQYSA-N -1 3 279.227 -0.503 50 0 investigational CBAAHM NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)c1ccc2n[n-]nc2c1 ZINC000286872485 534441338 /nfs/dbraw/zinc/44/13/38/534441338.db2.gz NYPVXONPSUAGGX-XCBNKYQSSA-N -1 3 277.259 -0.004 50 0 CBAAHM NC(=O)c1[nH]c(=O)n(CC(=O)NC2CCCCCC2)c1[O-] ZINC000888097093 584483345 /nfs/dbraw/zinc/48/33/45/584483345.db2.gz AECNLXNPYSKBRC-SNVBAGLBSA-N -1 3 296.327 -0.769 50 0 CBAAHM NC(=O)CCNS(=O)(=O)C=C([O-])c1ccccc1 ZINC000725375707 790820013 /nfs/dbraw/zinc/82/00/13/790820013.db2.gz MUHKWOOFXOJNAI-UHFFFAOYSA-N -1 3 270.310 -0.336 50 0 CBAAHM O=C(NC[C@H]1CCCO1)N1CCN2C(=O)[N-]C(=O)[C@@H]2C1 ZINC000095996652 185061173 /nfs/dbraw/zinc/06/11/73/185061173.db2.gz OFWJIFFVOLHSOS-BDAKNGLRSA-N -1 3 282.300 -0.889 50 0 CBAAHM COCCN(CCOC)C(=O)c1cnc(C)[n-]c1=O ZINC000091706759 180230228 /nfs/dbraw/zinc/23/02/28/180230228.db2.gz OOAMUBPBCJFCLX-UHFFFAOYSA-N -1 3 269.301 -0.187 50 0 CBAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCCCC1 ZINC000000223844 351299299 /nfs/dbraw/zinc/29/92/99/351299299.db2.gz KHKMJRQONMOIQH-UHFFFAOYSA-N -1 3 273.314 -0.454 50 0 CBAAHM CC(=O)OCCn1c2nsnc2c(=O)[n-]c1=O ZINC000001470797 351303615 /nfs/dbraw/zinc/30/36/15/351303615.db2.gz XNIQCJLZBHZVDS-UHFFFAOYSA-N -1 3 256.243 -0.483 50 0 CBAAHM O=C1c2ccccc2C(=O)N1c1cc(=O)[n-]c(=O)[nH]1 ZINC000001764954 351305806 /nfs/dbraw/zinc/30/58/06/351305806.db2.gz JINXVEKKTFWHKH-UHFFFAOYSA-N -1 3 257.205 -0.136 50 0 CBAAHM O=C1c2ccccc2C(=O)N1c1cc(=O)[nH]c(=O)[n-]1 ZINC000001764954 351305809 /nfs/dbraw/zinc/30/58/09/351305809.db2.gz JINXVEKKTFWHKH-UHFFFAOYSA-N -1 3 257.205 -0.136 50 0 CBAAHM O=C(COC(=O)c1cc(=O)[n-]c(=O)[nH]1)NCc1ccco1 ZINC000003339652 351312994 /nfs/dbraw/zinc/31/29/94/351312994.db2.gz NASWTTNFLNRIST-UHFFFAOYSA-N -1 3 293.235 -0.871 50 0 CBAAHM CN1CCC(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)[O-])[C@@H]4C2=O)CC1 ZINC000004237631 351317817 /nfs/dbraw/zinc/31/78/17/351317817.db2.gz GTZSZTZSWUSZPY-OHTBPHCPSA-N -1 3 292.335 -0.053 50 0 CBAAHM O=C1[C@@H]2[C@H]3C[C@@H]([C@H]2C(=O)N1c1ccccc1[O-])[C@H](O)[C@@H]3O ZINC000013804110 351337349 /nfs/dbraw/zinc/33/73/49/351337349.db2.gz HQQDXKDIQWQEPU-FJDQCGBZSA-N -1 3 289.287 -0.131 50 0 CBAAHM COc1cccc(NC(=O)C(=O)[N-]c2nc(N)n[nH]2)c1 ZINC000019879618 351352336 /nfs/dbraw/zinc/35/23/36/351352336.db2.gz AOVMVTVGKOJJSZ-UHFFFAOYSA-N -1 3 276.256 -0.027 50 0 CBAAHM Cc1csc(NC(=O)C[C@@H]2NC(=O)[N-]C2=O)n1 ZINC000042848705 351439217 /nfs/dbraw/zinc/43/92/17/351439217.db2.gz LMHVBACXFRMYBN-YFKPBYRVSA-N -1 3 254.271 -0.012 50 0 CBAAHM COC(=O)c1[n-]c(=O)[nH]c(=O)c1I ZINC000040566613 351417068 /nfs/dbraw/zinc/41/70/68/351417068.db2.gz GPLIKJXNEXUIGI-UHFFFAOYSA-N -1 3 296.020 -0.546 50 0 CBAAHM CCCCN(CC(N)=O)Cc1nc2c(cnn2C)c(=O)[n-]1 ZINC000052827955 351522523 /nfs/dbraw/zinc/52/25/23/351522523.db2.gz IDRPTXGBIFKXKM-UHFFFAOYSA-N -1 3 292.343 -0.256 50 0 CBAAHM Cc1nc(C)n(CCCNC(=O)c2cc(=O)[n-]c(=O)[nH]2)n1 ZINC000067872574 351611988 /nfs/dbraw/zinc/61/19/88/351611988.db2.gz UHPOKPOVVCCIAT-UHFFFAOYSA-N -1 3 292.299 -0.908 50 0 CBAAHM Cc1cc([N-]C(=O)[C@@H](C)N2CCNC(=O)C2)on1 ZINC000057882565 351556862 /nfs/dbraw/zinc/55/68/62/351556862.db2.gz UMBZLVPBPYVGLF-MRVPVSSYSA-N -1 3 252.274 -0.258 50 0 CBAAHM O=C1[N-]C(=O)[C@@H](c2ccc([C@H]3NC(=O)NC3=O)cc2)N1 ZINC000071772432 351644170 /nfs/dbraw/zinc/64/41/70/351644170.db2.gz HPAKLZPPIYEKBI-HTQZYQBOSA-N -1 3 274.236 -0.552 50 0 CBAAHM CS(=O)(=O)NC[C@@H]1CCCN(CCC(=O)[O-])C1 ZINC000069485352 351629349 /nfs/dbraw/zinc/62/93/49/351629349.db2.gz UZNQIYLQHFOIDU-VIFPVBQESA-N -1 3 264.347 -0.278 50 0 CBAAHM O=C(CCc1cc(=O)[n-]o1)N1CCNC[C@H](O)C1 ZINC000097675551 351778380 /nfs/dbraw/zinc/77/83/80/351778380.db2.gz JFVDSNDGQPJOKP-QMMMGPOBSA-N -1 3 255.274 -0.895 50 0 CBAAHM O=C(CC[C@H]1NC(=O)[N-]C1=O)NCC[C@H]1CCCO1 ZINC000097637172 351778494 /nfs/dbraw/zinc/77/84/94/351778494.db2.gz VLSBCQVAMBTSEY-RKDXNWHRSA-N -1 3 269.301 -0.340 50 0 CBAAHM O=C(c1ccccc1-c1nnn[n-]1)N1CCNC[C@@H](O)C1 ZINC000097757822 351779189 /nfs/dbraw/zinc/77/91/89/351779189.db2.gz MDLWISOTZKOTPY-SECBINFHSA-N -1 3 288.311 -0.727 50 0 CBAAHM O=C(c1ccccc1-c1nn[n-]n1)N1CCNC[C@@H](O)C1 ZINC000097757822 351779191 /nfs/dbraw/zinc/77/91/91/351779191.db2.gz MDLWISOTZKOTPY-SECBINFHSA-N -1 3 288.311 -0.727 50 0 CBAAHM CC(C(=O)N1CCCC[C@H]1C(=O)[O-])S(C)(=O)=O ZINC000135172600 351912228 /nfs/dbraw/zinc/91/22/28/351912228.db2.gz OUSDAXIDOJRHRK-YUMQZZPRSA-N -1 3 263.315 -0.115 50 0 CBAAHM CC(C)Cc1cc(C(=O)N[C@@H]2CCNC2=O)[n-]c(=O)n1 ZINC000220272069 352238982 /nfs/dbraw/zinc/23/89/82/352238982.db2.gz FEFFGNIVWJKRSC-SECBINFHSA-N -1 3 278.312 -0.413 50 0 CBAAHM CSc1ncc(C(=O)NCc2c[nH]c(=O)[n-]c2=O)cn1 ZINC000220207065 352239396 /nfs/dbraw/zinc/23/93/96/352239396.db2.gz RWGCHELGNRGHLO-UHFFFAOYSA-N -1 3 293.308 -0.495 50 0 CBAAHM CCOc1ccc(C(=O)NCc2c[nH]c(=O)[n-]c2=O)o1 ZINC000221355807 352241107 /nfs/dbraw/zinc/24/11/07/352241107.db2.gz IGXJKPARAXMJCK-UHFFFAOYSA-N -1 3 279.252 -0.015 50 0 CBAAHM Cc1n[nH]c(C)c1CCCNC(=O)C[C@H]1NC(=O)[N-]C1=O ZINC000215076707 352230328 /nfs/dbraw/zinc/23/03/28/352230328.db2.gz ARBJCUCRJPWIFO-SNVBAGLBSA-N -1 3 293.327 -0.327 50 0 CBAAHM Cc1n[nH]c(C)c1CCCNC(=O)C[C@@H]1NC(=O)[N-]C1=O ZINC000215076754 352230572 /nfs/dbraw/zinc/23/05/72/352230572.db2.gz ARBJCUCRJPWIFO-JTQLQIEISA-N -1 3 293.327 -0.327 50 0 CBAAHM O=C(c1c[nH]c(=O)[n-]c1=O)N1CCC[C@@H](c2cc[nH]n2)C1 ZINC000215567031 352230760 /nfs/dbraw/zinc/23/07/60/352230760.db2.gz JUZLMTVZHPLSID-MRVPVSSYSA-N -1 3 289.295 -0.194 50 0 CBAAHM Cc1cnc(C(=O)N2CC[C@H](n3c([O-])coc3=O)C2)cn1 ZINC000225702024 352249520 /nfs/dbraw/zinc/24/95/20/352249520.db2.gz WOXVWHVRQOTYAW-VIFPVBQESA-N -1 3 290.279 -0.022 50 0 CBAAHM CC(C)(C)OC(=O)N[C@H](C[C@H]1CNCN1)C(=O)[O-] ZINC000390822350 353791985 /nfs/dbraw/zinc/79/19/85/353791985.db2.gz IUDKSSDDKCRXGM-JGVFFNPUSA-N -1 3 259.306 -0.127 50 0 CBAAHM Cc1cc(C(=O)NCCn2c([O-])coc2=O)nn1C ZINC000575615748 354937817 /nfs/dbraw/zinc/93/78/17/354937817.db2.gz HPADCRJBDHBWCP-UHFFFAOYSA-N -1 3 266.257 -0.563 50 0 CBAAHM O=C(N[C@H]1CCc2c[nH]nc2C1)c1cncc(=O)[n-]1 ZINC000584895222 355043842 /nfs/dbraw/zinc/04/38/42/355043842.db2.gz LMEJHXJZXFELQH-QMMMGPOBSA-N -1 3 259.269 -0.220 50 0 CBAAHM CN(C)C(=O)NCC(=O)NCc1nnc(C(F)(F)F)[n-]1 ZINC000584899515 355045177 /nfs/dbraw/zinc/04/51/77/355045177.db2.gz URAZBRDQVXBWSI-UHFFFAOYSA-N -1 3 294.237 -0.289 50 0 CBAAHM CN(C)C(=O)NCC(=O)NCc1n[n-]c(C(F)(F)F)n1 ZINC000584899515 355045182 /nfs/dbraw/zinc/04/51/82/355045182.db2.gz URAZBRDQVXBWSI-UHFFFAOYSA-N -1 3 294.237 -0.289 50 0 CBAAHM CN(C)C(=O)NCC(=O)NCc1nc(C(F)(F)F)n[n-]1 ZINC000584899515 355045185 /nfs/dbraw/zinc/04/51/85/355045185.db2.gz URAZBRDQVXBWSI-UHFFFAOYSA-N -1 3 294.237 -0.289 50 0 CBAAHM COC(=O)N[C@@H](C)C(=O)NCCNc1nc(C)cc(=O)[n-]1 ZINC000219666115 189720733 /nfs/dbraw/zinc/72/07/33/189720733.db2.gz YRMDRPSDQAUEFP-QMMMGPOBSA-N -1 3 297.315 -0.649 50 0 CBAAHM CN(C(=O)Cc1c[nH]c(=O)[n-]c1=O)C1CCSCC1 ZINC000223125125 372874870 /nfs/dbraw/zinc/87/48/70/372874870.db2.gz ZYZYQMXIUNGAGP-UHFFFAOYSA-N -1 3 283.353 -0.040 50 0 CBAAHM O=C([O-])c1[nH]c(=O)[n-]c(=O)c1C[NH+]1CCCCC1 ZINC000000055669 169519945 /nfs/dbraw/zinc/51/99/45/169519945.db2.gz PRONCFJXFOAGHB-UHFFFAOYSA-N -1 3 253.258 -0.253 50 0 in-vitro CBAAHM COc1nc(Oc2ccc(=O)[n-]n2)nc(N(C)C)n1 ZINC000009369954 170374440 /nfs/dbraw/zinc/37/44/40/170374440.db2.gz ZEGRPCDBRRFTTJ-UHFFFAOYSA-N -1 3 264.245 -0.178 50 0 CBAAHM CC(C)NC(=O)Cn1cc(Br)c(=O)[n-]c1=O ZINC000009606431 170382651 /nfs/dbraw/zinc/38/26/51/170382651.db2.gz HPPZDRRCKSMDSA-UHFFFAOYSA-N -1 3 290.117 -0.176 50 0 CBAAHM Cc1ccn2c(c1)nc([O-])c(C(=O)NC[C@@H](C)O)c2=O ZINC000009830156 170386243 /nfs/dbraw/zinc/38/62/43/170386243.db2.gz ZJCGKKDFQAVWAQ-MRVPVSSYSA-N -1 3 277.280 -0.181 50 0 CBAAHM Cc1ccn2c(c1)nc([O-])c(C(=O)NC[C@H](C)O)c2=O ZINC000009830157 170386396 /nfs/dbraw/zinc/38/63/96/170386396.db2.gz ZJCGKKDFQAVWAQ-QMMMGPOBSA-N -1 3 277.280 -0.181 50 0 CBAAHM CC[C@H](CO)NC(=O)c1c([O-])nc2ccccn2c1=O ZINC000009830206 170386509 /nfs/dbraw/zinc/38/65/09/170386509.db2.gz AYZBRTLSFIOTOM-MRVPVSSYSA-N -1 3 277.280 -0.099 50 0 CBAAHM Nc1nc([O-])c([C@]2(O)C(=O)Nc3ccccc32)s1 ZINC000009880526 170388359 /nfs/dbraw/zinc/38/83/59/170388359.db2.gz VDRMAROPOXATEN-CPCISQLKSA-N -1 3 263.278 -0.217 50 0 CBAAHM COC(CNC(=O)c1c([O-])nc2ccccn2c1=O)OC ZINC000010166626 170399834 /nfs/dbraw/zinc/39/98/34/170399834.db2.gz UOAIWWUINHUQNI-UHFFFAOYSA-N -1 3 293.279 -0.251 50 0 CBAAHM CC(C)NC(=O)CNC(=O)C(=O)Nc1ccccc1[O-] ZINC000040288023 174219709 /nfs/dbraw/zinc/21/97/09/174219709.db2.gz CPOJIESNTCHZGT-UHFFFAOYSA-N -1 3 279.296 -0.029 50 0 CBAAHM CN(C)c1nc2c(c(=O)[n-]1)CCN(C(=O)[C@@H]1CCCO1)C2 ZINC000072147095 176325860 /nfs/dbraw/zinc/32/58/60/176325860.db2.gz REPZSIFEDXKPCN-NSHDSACASA-N -1 3 292.339 -0.100 50 0 CBAAHM Cc1cc(=O)[n-]c(NCCNC(=O)[C@@H](C)N(C)C)n1 ZINC000426551989 420266095 /nfs/dbraw/zinc/26/60/95/420266095.db2.gz OHUBRCKZRXXPNK-SECBINFHSA-N -1 3 267.333 -0.031 50 0 CBAAHM Cn1c(N)c(NC(=O)c2ccco2)c(=O)[n-]c1=O ZINC000011919888 279308978 /nfs/dbraw/zinc/30/89/78/279308978.db2.gz WZPSSCHQRYQOMU-UHFFFAOYSA-N -1 3 250.214 -0.499 50 0 CBAAHM CC(C)C[C@H](N)C(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000001786141 336122817 /nfs/dbraw/zinc/12/28/17/336122817.db2.gz JYOAXOMPIXKMKK-JGVFFNPUSA-N -1 3 259.306 -0.805 50 0 endogenous,in-man CBAAHM COCCc1noc(C[N-]S(=O)(=O)N(C)C(C)C)n1 ZINC000534654475 328338975 /nfs/dbraw/zinc/33/89/75/328338975.db2.gz YPUNRNWAEHLPTM-UHFFFAOYSA-N -1 3 292.361 -0.067 50 0 CBAAHM COc1ccc(C)cc1Cn1c([O-])c(C(N)=O)[nH]c1=O ZINC000888098001 584483371 /nfs/dbraw/zinc/48/33/71/584483371.db2.gz WVTOHHJIRUQTKP-SNVBAGLBSA-N -1 3 277.280 -0.091 50 0 CBAAHM CN1CCCN(CC(=O)N2CC=C[C@@H]2C(=O)[O-])CC1 ZINC000426689821 656169622 /nfs/dbraw/zinc/16/96/22/656169622.db2.gz FHIBKXZJBSETFP-LLVKDONJSA-N -1 3 267.329 -0.525 50 0 CBAAHM