smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(/C=C2/SC(N3CCCCC3)=NC2=O)cc1F ZINC000096891403 185390514 /nfs/dbraw/zinc/39/05/14/185390514.db2.gz VZXFBINQEIEZNE-GXDHUFHOSA-N 0 0 320.389 3.291 50 10 DGCARN Cc1nn(C)c(C)c1/C=C/C(=O)N1CCSc2ccccc21 ZINC000032997884 282257002 /nfs/dbraw/zinc/25/70/02/282257002.db2.gz IGHPQYNCJMMTGX-CMDGGOBGSA-N 0 0 313.426 3.189 50 10 DGCARN CN(C)c1ccc2sc(SCC(=O)NC(C)(C)C)nc2c1 ZINC000001062626 180844600 /nfs/dbraw/zinc/84/46/00/180844600.db2.gz PXBAQXIIJVXMLH-UHFFFAOYSA-N 0 0 323.487 3.369 50 10 DGCARN Cc1ccc(O)c(C2=NN[C@@H](c3ccc(Br)o3)C2)c1 ZINC000000950331 180837804 /nfs/dbraw/zinc/83/78/04/180837804.db2.gz IELLEXKXNKGVJK-LLVKDONJSA-N 0 0 321.174 3.495 50 10 DGCARN CN(C)c1ccc([C@H]2CC(c3ccccc3)=NC(=S)N2)cc1 ZINC000003878798 181051463 /nfs/dbraw/zinc/05/14/63/181051463.db2.gz JONMBHQOVJEWSL-QGZVFWFLSA-N 0 0 309.438 3.313 50 10 DGCARN COc1ccc([C@H]2CC(c3cc(Cl)ccc3O)=NN2)cc1 ZINC000003902367 181055069 /nfs/dbraw/zinc/05/50/69/181055069.db2.gz VBUVGGBNQSKNJE-CQSZACIVSA-N 0 0 302.761 3.493 50 10 DGCARN CC(C)CNC(=O)c1ccc2c3c1noc3-c1ccccc1C2=O ZINC000004028104 181064277 /nfs/dbraw/zinc/06/42/77/181064277.db2.gz DTKNGTXYJNPQOZ-UHFFFAOYSA-N 0 0 320.348 3.425 50 10 biogenic DGCARN COc1ccc(C2=NN(C(C)=O)[C@H](c3ccccc3O)C2)cc1 ZINC000004292037 181093880 /nfs/dbraw/zinc/09/38/80/181093880.db2.gz WOOOBPMASJQFCH-KRWDZBQOSA-N 0 0 310.353 3.098 50 10 DGCARN CC(C)Oc1nc(-c2cccc(F)c2)n(-c2ccc(N)cc2)n1 ZINC000004420644 181109114 /nfs/dbraw/zinc/10/91/14/181109114.db2.gz RHTWZNSWQRHSQD-UHFFFAOYSA-N 0 0 312.348 3.443 50 10 DGCARN Cc1ccsc1/C=C1\SC(N2C[C@@H](C)O[C@H](C)C2)=NC1=O ZINC000004672585 181134660 /nfs/dbraw/zinc/13/46/60/181134660.db2.gz CXSCXXJSWFBCQD-AZMCLKLJSA-N 0 0 322.455 3.136 50 10 DGCARN CCCCNC1=NC(=O)C(=Cc2ccc(N(C)C)cc2)S1 ZINC000004748081 181147555 /nfs/dbraw/zinc/14/75/55/181147555.db2.gz OCFNSRDMLHCYCG-KAMYIIQDSA-N 0 0 303.431 3.113 50 10 DGCARN CC1=NN(c2ccc(C)cc2)C(=O)C1=CNc1cccc(O)c1 ZINC000005333830 181230807 /nfs/dbraw/zinc/23/08/07/181230807.db2.gz UGUOUFTYFYPOOR-BOPFTXTBSA-N 0 0 307.353 3.419 50 10 DGCARN COCCN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S ZINC000006008158 181305675 /nfs/dbraw/zinc/30/56/75/181305675.db2.gz LSXOCSYEWIBQRQ-DHZHZOJOSA-N 0 0 313.831 3.188 50 10 DGCARN CSCCCN1C(=O)/C(=C\c2ccccn2)SC1=S ZINC000012551013 181775653 /nfs/dbraw/zinc/77/56/53/181775653.db2.gz QNHOAUXYPOOJQU-PKNBQFBNSA-N 0 0 310.469 3.036 50 10 DGCARN COc1ccc(/C=C2\SC(=S)N(C3CC3)C2=O)cc1OC ZINC000016939515 182065232 /nfs/dbraw/zinc/06/52/32/182065232.db2.gz DLWNDQKBVAZBHH-JYRVWZFOSA-N 0 0 321.423 3.067 50 10 DGCARN CCn1c(-c2ccc(C)cc2)cnc1SCC(=O)NC(C)C ZINC000022228798 182313816 /nfs/dbraw/zinc/31/38/16/182313816.db2.gz MJEKAALCLLRVOE-UHFFFAOYSA-N 0 0 317.458 3.495 50 10 DGCARN Cc1ccc(C)n1-c1cccc(NC(=O)NCc2cc[nH]n2)c1 ZINC000040120402 183037437 /nfs/dbraw/zinc/03/74/37/183037437.db2.gz VAUVBFVCOVSRBN-UHFFFAOYSA-N 0 0 309.373 3.139 50 10 DGCARN COc1nc(C(=O)N(C)Cc2ccccc2O)cc2ccccc21 ZINC000058282366 184099141 /nfs/dbraw/zinc/09/91/41/184099141.db2.gz PHPRZEYQWZACRY-UHFFFAOYSA-N 0 0 322.364 3.221 50 10 DGCARN Cc1ccc(C)n1-c1ccc(C(=O)N2CCN(C3CC3)CC2)cc1 ZINC000065566318 184367179 /nfs/dbraw/zinc/36/71/79/184367179.db2.gz SZXIOOGTMXHZEG-UHFFFAOYSA-N 0 0 323.440 3.014 50 10 DGCARN O=C1N=C(N2CCCCCC2)S/C1=C/c1ccc(O)cc1 ZINC000000069228 296354641 /nfs/dbraw/zinc/35/46/41/296354641.db2.gz NKDQHQIUCGSFNK-SDNWHVSQSA-N 0 0 302.399 3.239 50 10 DGCARN COc1ccccc1NC(=O)NCCCSc1nccs1 ZINC000075139363 400561848 /nfs/dbraw/zinc/56/18/48/400561848.db2.gz XHLFJLFYOJJZSC-UHFFFAOYSA-N 0 0 323.443 3.456 50 10 DGCARN CCC(=O)N1N=C(c2cccc(OC)c2O)C[C@H]1c1ccco1 ZINC000170615254 400766033 /nfs/dbraw/zinc/76/60/33/400766033.db2.gz QWXLAMLZYYLVBC-ZDUSSCGKSA-N 0 0 314.341 3.082 50 10 DGCARN CC(C)N1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1=S ZINC000001189861 275623507 /nfs/dbraw/zinc/62/35/07/275623507.db2.gz VQHJLVXOYOBUFS-XFFZJAGNSA-N 0 0 308.384 3.204 50 10 DGCARN CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccccc1[N+](=O)[O-] ZINC000102570702 276186764 /nfs/dbraw/zinc/18/67/64/276186764.db2.gz AJCWYSIQACYBRY-RVDMUPIBSA-N 0 0 307.309 3.401 50 10 DGCARN COc1ccccc1/C=C1\SC(N2CCC[C@H](C)C2)=NC1=O ZINC000000100726 431125636 /nfs/dbraw/zinc/12/56/36/431125636.db2.gz RWWQYNMURUGQMZ-GQVHDAKQSA-N 0 0 316.426 3.397 50 10 DGCARN CN(C)c1ccc(C=C2NC(=S)N(c3ccccc3)C2=O)cc1 ZINC000000349416 431167337 /nfs/dbraw/zinc/16/73/37/431167337.db2.gz ANHDDOVYDLLMCS-FOWTUZBSSA-N 0 0 323.421 3.426 50 10 DGCARN COc1ccc(N2CCN(C(=O)c3cc(C)ccc3C)CC2)cc1 ZINC000000514788 431195218 /nfs/dbraw/zinc/19/52/18/431195218.db2.gz NEESRTGBWTXKDG-UHFFFAOYSA-N 0 0 324.424 3.274 50 10 DGCARN O=[N+]([O-])c1ccc([O-])c(C[N@@H+]2CCC[C@H](C(F)(F)F)C2)c1 ZINC000069527866 431195866 /nfs/dbraw/zinc/19/58/66/431195866.db2.gz NOMIDKAFOMBAEY-JTQLQIEISA-N 0 0 304.268 3.075 50 10 DGCARN Cc1ccsc1CN1CC(=O)N(c2ccccc2C)C1=S ZINC000000216354 431148056 /nfs/dbraw/zinc/14/80/56/431148056.db2.gz XYZXOGGJEAHKCA-UHFFFAOYSA-N 0 0 316.451 3.499 50 10 DGCARN CCCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)SC1=S ZINC000000976669 431209847 /nfs/dbraw/zinc/20/98/47/431209847.db2.gz GPYZUAGEWSHVQW-RAXLEYEMSA-N 0 0 306.456 3.364 50 10 DGCARN CC(C)CN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000001182217 431216215 /nfs/dbraw/zinc/21/62/15/431216215.db2.gz XPYYBTGJHGPTBV-GHXNOFRVSA-N 0 0 322.411 3.452 50 10 DGCARN O=C1/C(=C/c2ccccc2)SC(=S)N1Cc1cccnc1 ZINC000001167456 431216777 /nfs/dbraw/zinc/21/67/77/431216777.db2.gz HTAUTYCWBNMDEY-ZROIWOOFSA-N 0 0 312.419 3.483 50 10 DGCARN O=C1/C(=C\c2cccs2)SC(=S)N1C[C@H]1CCCO1 ZINC000002230146 431249370 /nfs/dbraw/zinc/24/93/70/431249370.db2.gz YTSZOJKTVYQDKG-MXFUOJGSSA-N 0 0 311.453 3.128 50 10 DGCARN Nc1ccc(Cn2cnc(-c3nc(-c4ccccc4)no3)c2)cc1 ZINC000071289322 431275572 /nfs/dbraw/zinc/27/55/72/431275572.db2.gz MUEVDRLZGNBRRU-UHFFFAOYSA-N 0 0 317.352 3.231 50 10 DGCARN CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc2c(c1)OCO2 ZINC000012631940 431523137 /nfs/dbraw/zinc/52/31/37/431523137.db2.gz RPCALRBJAYDENZ-DHDCSXOGSA-N 0 0 306.321 3.221 50 10 DGCARN CN(C)c1ccc(CNC(=O)/C=C/c2ccc3c(c2)CCO3)cc1 ZINC000012543403 431515359 /nfs/dbraw/zinc/51/53/59/431515359.db2.gz ZVLXIMGVUUQYIA-UXBLZVDNSA-N 0 0 322.408 3.017 50 10 DGCARN O=[N+]([O-])c1ccc([O-])c(C[N@@H+]2CCC[C@@H](C(F)(F)F)C2)c1 ZINC000069527868 280369256 /nfs/dbraw/zinc/36/92/56/280369256.db2.gz NOMIDKAFOMBAEY-SNVBAGLBSA-N 0 0 304.268 3.075 50 10 DGCARN CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/c1ccccc1 ZINC000016694612 431612909 /nfs/dbraw/zinc/61/29/09/431612909.db2.gz JZHMNEGCPJKWHA-LFIBNONCSA-N 0 0 307.309 3.401 50 10 DGCARN Cn1cccc1/C=C1/SC(=S)N(c2ccc(O)cc2)C1=O ZINC000027229421 431686776 /nfs/dbraw/zinc/68/67/76/431686776.db2.gz NFFPAKYOUWCSSW-UKTHLTGXSA-N 0 0 316.407 3.137 50 10 DGCARN CC1=NN(c2ccccc2)C(=O)/C1=C\N1CCc2ccccc2C1 ZINC000032032378 431772038 /nfs/dbraw/zinc/77/20/38/431772038.db2.gz OIENSYMUWRSKOI-RGEXLXHISA-N 0 0 317.392 3.351 50 10 DGCARN CC1=Nc2c(c(=O)[nH]n2C(C)C)[C@H](c2ccc(O)c(O)c2)S1 ZINC000085412417 431839602 /nfs/dbraw/zinc/83/96/02/431839602.db2.gz RWHKHILWJORRGH-ZDUSSCGKSA-N 0 0 319.386 3.055 50 10 DGCARN Cc1noc(C)c1C(=O)NCc1ccc(N2CCCCC2)cc1 ZINC000095956214 431928467 /nfs/dbraw/zinc/92/84/67/431928467.db2.gz GOKZNVJHHAKBLI-UHFFFAOYSA-N 0 0 313.401 3.212 50 10 DGCARN COc1cc(NCc2ccccc2O)ncc1Br ZINC000095977598 431931161 /nfs/dbraw/zinc/93/11/61/431931161.db2.gz XOKNKRTYHQXJIG-UHFFFAOYSA-N 0 0 309.163 3.170 50 10 DGCARN COc1cc(N(C)Cc2ccc(Cl)nc2)cc(OC)c1OC ZINC000096424742 431947685 /nfs/dbraw/zinc/94/76/85/431947685.db2.gz XMPSDBPTSQBCBF-UHFFFAOYSA-N 0 0 322.792 3.397 50 10 DGCARN Cc1cc(C(=O)N[C@H](C)CO)c(C)n1-c1cccc(C(C)C)c1 ZINC000097478139 431969899 /nfs/dbraw/zinc/96/98/99/431969899.db2.gz NOZUYYDZXHMHHA-CYBMUJFWSA-N 0 0 314.429 3.328 50 10 DGCARN CC1=NN(c2ccc(F)cc2)C(=O)C1=CNc1ccc(O)cc1 ZINC000100148976 431981155 /nfs/dbraw/zinc/98/11/55/431981155.db2.gz HQZYBFGGOJSYIE-MHWRWJLKSA-N 0 0 311.316 3.250 50 10 DGCARN CCN1c2ccccc2O/C1=C\C=C1\SC(=S)N(C)C1=O ZINC000101955845 431989921 /nfs/dbraw/zinc/98/99/21/431989921.db2.gz PCSYXWHVLXYKLH-UQXQTEIVSA-N 0 0 318.423 3.121 50 10 DGCARN COc1ccc(C2=NN(C(C)=O)[C@@H](c3cccs3)C2)c(O)c1 ZINC000253433426 432397381 /nfs/dbraw/zinc/39/73/81/432397381.db2.gz WRKNYIFADQIROU-CQSZACIVSA-N 0 0 316.382 3.160 50 10 DGCARN CCOc1ccc(C2=NN(C(C)=O)[C@H](c3ccccc3O)C2)cc1 ZINC000253429058 432397504 /nfs/dbraw/zinc/39/75/04/432397504.db2.gz RVJPVQPYZIPIKX-SFHVURJKSA-N 0 0 324.380 3.489 50 10 DGCARN Cc1ncn(CCNC(=O)c2c(C)c3cccc(C)c3n2C)c1C ZINC000426538422 433528983 /nfs/dbraw/zinc/52/89/83/433528983.db2.gz RGJVUJMDKKONGX-UHFFFAOYSA-N 0 0 324.428 3.038 50 10 DGCARN C[C@H]1CCCN(C2=NC(=O)/C(=C/c3ccc(O)cc3)S2)C1 ZINC000000085536 290439628 /nfs/dbraw/zinc/43/96/28/290439628.db2.gz DULXBHJAQXWLMK-HOXUKUGESA-N 0 0 302.399 3.094 50 10 DGCARN Cc1cnc(N2C(=O)CS[C@H]2c2ccc(N(C)C)cc2)s1 ZINC000019927005 302347880 /nfs/dbraw/zinc/34/78/80/302347880.db2.gz CIJOIQWPFUTNQF-AWEZNQCLSA-N 0 0 319.455 3.296 50 10 DGCARN CCC(=O)N1N=C(c2ccco2)C[C@@H]1c1cccc(OC)c1O ZINC000007636356 517529484 /nfs/dbraw/zinc/52/94/84/517529484.db2.gz MKFIEYBOWDVTHC-CYBMUJFWSA-N 0 0 314.341 3.082 50 10 DGCARN CC(C)c1ocnc1C(=O)NCCCSc1nccs1 ZINC000079310601 185164577 /nfs/dbraw/zinc/16/45/77/185164577.db2.gz UUVXISDSFCAAEV-UHFFFAOYSA-N 0 0 311.432 3.167 50 10 DGCARN O=C(NCCCSc1nccs1)c1cccc(F)c1F ZINC000079310598 185164609 /nfs/dbraw/zinc/16/46/09/185164609.db2.gz VQPKTLOEKVCELK-UHFFFAOYSA-N 0 0 314.382 3.334 50 10 DGCARN CCSc1nnc(Sc2ncc([N+](=O)[O-])s2)s1 ZINC000144261443 186035220 /nfs/dbraw/zinc/03/52/20/186035220.db2.gz OFAHEPLRQBUFEL-UHFFFAOYSA-N 0 0 306.419 3.166 50 10 DGCARN CN(c1ccc(CNC(=O)[C@H]2CCOC2)cc1)C1CCCCC1 ZINC000067593678 432032814 /nfs/dbraw/zinc/03/28/14/432032814.db2.gz UNULBGWXJIHJKF-INIZCTEOSA-N 0 0 316.445 3.108 50 10 DGCARN COc1cc(C(=S)NCc2ccc(Cl)cc2)cc(O)c1O ZINC000003338786 181008148 /nfs/dbraw/zinc/00/81/48/181008148.db2.gz BAIPUYPEOQZMMJ-UHFFFAOYSA-N 0 0 323.801 3.225 50 10 DGCARN CCCC1=NN2C(=NC(=O)/C(=C/c3ccc(F)cc3)C2=N)S1 ZINC000003863138 181049873 /nfs/dbraw/zinc/04/98/73/181049873.db2.gz GASKGHYUATVRPY-UZTJDCKESA-N 0 0 316.361 3.245 50 10 DGCARN CC(=O)NC1=NC(=O)/C(=C\c2ccc(Cl)cc2Cl)S1 ZINC000004819312 181156153 /nfs/dbraw/zinc/15/61/53/181156153.db2.gz BMKBKPCRJPSXBM-ONNFQVAWSA-N 0 0 315.181 3.100 50 10 DGCARN O=C1/C(=C\c2ccc[nH]2)SC(=S)N1Cc1ccccc1 ZINC000004819661 181156683 /nfs/dbraw/zinc/15/66/83/181156683.db2.gz NPPBOBDSBLDKFN-UKTHLTGXSA-N 0 0 300.408 3.416 50 10 DGCARN COc1cccc([C@@H](NC(C)=O)c2ccc3cccnc3c2O)c1 ZINC000004949808 181178475 /nfs/dbraw/zinc/17/84/75/181178475.db2.gz XNISVWUYQDHGJO-QGZVFWFLSA-N 0 0 322.364 3.175 50 10 DGCARN Nc1ccc(CC(=O)N2CCC(COc3ccccc3)CC2)cc1 ZINC000237885660 202378410 /nfs/dbraw/zinc/37/84/10/202378410.db2.gz HMYLEQOMSSENSK-UHFFFAOYSA-N 0 0 324.424 3.129 50 10 DGCARN COc1cccc([C@H]2CC(c3ccccc3)=NN2C(C)=O)c1O ZINC000006701889 181373827 /nfs/dbraw/zinc/37/38/27/181373827.db2.gz UYPMLPVTWCFTSU-MRXNPFEDSA-N 0 0 310.353 3.098 50 10 DGCARN CN(C)c1ccc([C@H]2Nc3ccccc3C(=O)N2C2CC2)cc1 ZINC000007885993 181504641 /nfs/dbraw/zinc/50/46/41/181504641.db2.gz NSWZPCWBRBQBIL-SFHVURJKSA-N 0 0 307.397 3.482 50 10 DGCARN Cc1ccc(C)n1-c1ccc(C(=O)N[C@@H](C)[C@H]2CCCO2)cc1 ZINC000027857817 182493209 /nfs/dbraw/zinc/49/32/09/182493209.db2.gz FXAUIJBOQIUQDN-MAUKXSAKSA-N 0 0 312.413 3.391 50 10 DGCARN CC/C=C(/C)C(=O)NCc1ccc(N2CCSCC2)cc1 ZINC000061406536 184170179 /nfs/dbraw/zinc/17/01/79/184170179.db2.gz UOWNQCKHWVJDCP-CPSFFCFKSA-N 0 0 304.459 3.212 50 10 DGCARN Cc1cc(C(=O)Nc2c[nH]ccc2=O)c(C)n1-c1ccccc1C ZINC000061621297 184178988 /nfs/dbraw/zinc/17/89/88/184178988.db2.gz GVXAPXFXWYBMIG-UHFFFAOYSA-N 0 0 321.380 3.343 50 10 DGCARN O=C1c2c(O)ccc(O)c2C(=O)c2c(Cl)ccc(Cl)c21 ZINC000004031815 285014049 /nfs/dbraw/zinc/01/40/49/285014049.db2.gz MEHLXACDLXEVBE-UHFFFAOYSA-N 0 0 309.104 3.180 50 10 DGCARN Cc1ccc(O)c([C@H]2C[C@@H](c3ccccc3)n3ncnc3N2)c1 ZINC000000407855 400079479 /nfs/dbraw/zinc/07/94/79/400079479.db2.gz JKWNOKNDLXZEDR-CVEARBPZSA-N 0 0 306.369 3.438 50 10 DGCARN Cc1ccc(N=Nc2c(=O)[nH]n3c2[nH]c2c(c3=O)CCCC2)cc1 ZINC000334159043 400187527 /nfs/dbraw/zinc/18/75/27/400187527.db2.gz BZLMWYJEFTWWEH-UHFFFAOYSA-N 0 0 323.356 3.331 50 10 DGCARN CC1(C)c2ccccc2N2CCC(=O)N[C@]21/C=C\c1cccnc1 ZINC000230229562 400968929 /nfs/dbraw/zinc/96/89/29/400968929.db2.gz KCMDCTVPBIDKAE-YBNHLDJLSA-N 0 0 319.408 3.109 50 10 DGCARN CCN1C(=O)/C(=C/C=C\c2ccc(OC)cc2)SC1=S ZINC000033678848 276145403 /nfs/dbraw/zinc/14/54/03/276145403.db2.gz AYIXBONFEYZKDO-YIDBNINZSA-N 0 0 305.424 3.473 50 10 DGCARN CCN1C(=O)/C(=C2\C=CC(C(F)(F)F)=CN2C)SC1=S ZINC000001281117 276145511 /nfs/dbraw/zinc/14/55/11/276145511.db2.gz JNJUIMKBRQWNEB-HJWRWDBZSA-N 0 0 320.361 3.026 50 10 DGCARN CCN1C(=O)/C(=C\C=C/c2ccc(OC)cc2)SC1=S ZINC000033678847 276145631 /nfs/dbraw/zinc/14/56/31/276145631.db2.gz AYIXBONFEYZKDO-VRPUZZSBSA-N 0 0 305.424 3.473 50 10 DGCARN CN(C)c1ccc([C@H]2Nc3ccccc3C(=O)N2)c(Cl)c1 ZINC000000094627 431122974 /nfs/dbraw/zinc/12/29/74/431122974.db2.gz BOJFETQWYYHJKX-HNNXBMFYSA-N 0 0 301.777 3.260 50 10 DGCARN Cc1ccsc1/C=C1/SC(N2C[C@H](C)O[C@@H](C)C2)=NC1=O ZINC000004351779 278994612 /nfs/dbraw/zinc/99/46/12/278994612.db2.gz CXSCXXJSWFBCQD-GLCWRKQJSA-N 0 0 322.455 3.136 50 10 DGCARN CCN1C(=O)N/C(=C\c2cc(C)n(Cc3ccccc3)c2C)C1=O ZINC000000479694 431190321 /nfs/dbraw/zinc/19/03/21/431190321.db2.gz DREXTYSOGXHOAL-BOPFTXTBSA-N 0 0 323.396 3.066 50 10 DGCARN COc1ccc([C@@H]2CC(c3ccccc3O)=NN2C(C)=O)cc1 ZINC000000547046 431198453 /nfs/dbraw/zinc/19/84/53/431198453.db2.gz XVKRRWZNNASLFP-KRWDZBQOSA-N 0 0 310.353 3.098 50 10 DGCARN O=S(=O)(Nc1ccc(O)c(Cl)c1)c1ccc(Cl)cc1 ZINC000000580414 431205703 /nfs/dbraw/zinc/20/57/03/431205703.db2.gz BDTDZZXNQIDWSU-UHFFFAOYSA-N 0 0 318.181 3.500 50 10 DGCARN O=[N+]([O-])c1ccc([O-])c(C[NH2+][C@@H]2CCCOc3ccccc32)c1 ZINC000071792582 431286806 /nfs/dbraw/zinc/28/68/06/431286806.db2.gz HPWUIYANGYRIOO-OAHLLOKOSA-N 0 0 314.341 3.304 50 10 DGCARN COc1ccc2c(c1)CCCN2CC(=O)Nc1ccccc1F ZINC000008779977 431413664 /nfs/dbraw/zinc/41/36/64/431413664.db2.gz KPZGYZWAYRBRHU-UHFFFAOYSA-N 0 0 314.360 3.226 50 10 DGCARN NC(=O)[C@H]1CCCCN1Cc1cc(Cl)c2ccccc2c1O ZINC000007988099 431373046 /nfs/dbraw/zinc/37/30/46/431373046.db2.gz CEPJMRXEBLDLBC-OAHLLOKOSA-N 0 0 318.804 3.039 50 10 DGCARN Cc1ccc(C)n1-c1ccc(C(=O)NCc2ccncc2)cc1 ZINC000012483201 431509901 /nfs/dbraw/zinc/50/99/01/431509901.db2.gz MOWPYPBKSQCCLX-UHFFFAOYSA-N 0 0 305.381 3.419 50 10 DGCARN O=C1N=C(NCc2ccccc2)SC1=Cc1ccc(O)cc1 ZINC000013496603 431557319 /nfs/dbraw/zinc/55/73/19/431557319.db2.gz RHKRIBIRDXKLEM-XNTDXEJSSA-N 0 0 310.378 3.152 50 10 DGCARN COc1cccc2ccc(/C=C3/SC(=S)N(C)C3=O)nc21 ZINC000013688263 431564274 /nfs/dbraw/zinc/56/42/74/431564274.db2.gz RMCKGHOYOMUUHO-XYOKQWHBSA-N 0 0 316.407 3.074 50 10 DGCARN CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000018009903 431615467 /nfs/dbraw/zinc/61/54/67/431615467.db2.gz PPHQWNUDYSYGAC-WJDWOHSUSA-N 0 0 307.309 3.401 50 10 DGCARN CN(Cc1ccc(N2CCCCC2)cc1)c1ncc(F)cn1 ZINC000095972386 431929687 /nfs/dbraw/zinc/92/96/87/431929687.db2.gz FIEQIANLCNQFAJ-UHFFFAOYSA-N 0 0 300.381 3.242 50 10 DGCARN Cc1nnc(CN2CCCc3cc(OC(F)(F)F)ccc32)o1 ZINC000097287117 431966877 /nfs/dbraw/zinc/96/68/77/431966877.db2.gz DHDKWUFFXXWMOH-UHFFFAOYSA-N 0 0 313.279 3.229 50 10 DGCARN CN(C)c1ccc([C@@H]2CC(c3ccccc3)=Nc3ncnn32)cc1 ZINC000100331380 431981531 /nfs/dbraw/zinc/98/15/31/431981531.db2.gz GKBPONRNJFYWJU-SFHVURJKSA-N 0 0 317.396 3.400 50 10 DGCARN OCC1CCN(c2ccc(CNc3cccc(F)n3)cc2)CC1 ZINC000057139343 431990331 /nfs/dbraw/zinc/99/03/31/431990331.db2.gz XSQQHWFPZUFOSI-UHFFFAOYSA-N 0 0 315.392 3.042 50 10 DGCARN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc2c(c1)OCO2 ZINC000102570199 431994818 /nfs/dbraw/zinc/99/48/18/431994818.db2.gz WSSVPJZHZCPDFV-XNTDXEJSSA-N 0 0 321.336 3.134 50 10 DGCARN CC(C)(C)c1n[nH]cc1C=C1SC(N2CCCCC2)=NC1=O ZINC000058343839 431996161 /nfs/dbraw/zinc/99/61/61/431996161.db2.gz MOKQCCPQJCWYTI-XFXZXTDPSA-N 0 0 318.446 3.163 50 10 DGCARN CCOc1ccc(C2=NN(C(C)=O)[C@@H](c3ccccc3O)C2)cc1 ZINC000253429056 432397615 /nfs/dbraw/zinc/39/76/15/432397615.db2.gz RVJPVQPYZIPIKX-GOSISDBHSA-N 0 0 324.380 3.489 50 10 DGCARN Nc1ccc([N+](=O)[O-])c(NCCCSc2nccs2)c1 ZINC000193429468 432472345 /nfs/dbraw/zinc/47/23/45/432472345.db2.gz WETSPVPFMUHPTQ-UHFFFAOYSA-N 0 0 310.404 3.228 50 10 DGCARN CN1c2ccccc2C(C)(C)C1=CC=C1SC(=S)NC1=O ZINC000005529297 290320617 /nfs/dbraw/zinc/32/06/17/290320617.db2.gz GRXBURXHFVDQEI-QHKWOANTSA-N 0 0 316.451 3.330 50 10 DGCARN CN(C)c1ccc(/C=C2/c3ccccc3N(C)C2=O)cc1[N+](=O)[O-] ZINC000006637124 627566603 /nfs/dbraw/zinc/56/66/03/627566603.db2.gz JRJVWCTXVIACFS-UVTDQMKNSA-N 0 0 323.352 3.178 50 10 DGCARN Cc1ccc(/C=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)o1 ZINC000016246848 657558540 /nfs/dbraw/zinc/55/85/40/657558540.db2.gz WZGQQPFHUKBFPE-DHDCSXOGSA-N 0 0 311.297 3.302 50 10 DGCARN CN(C)c1ccc2c(c1)CN(C(=O)CCc1ccccc1)CCO2 ZINC000581789664 1092276832 /nfs/dbraw/zinc/27/68/32/1092276832.db2.gz DVULRKVRPOETRB-UHFFFAOYSA-N 0 0 324.424 3.106 50 10 DGCARN O=c1[nH]ncc(NCc2ccc(N3CCCCC3)cc2)c1Cl ZINC000065201378 432011327 /nfs/dbraw/zinc/01/13/27/432011327.db2.gz RDSGCWGALHETPA-UHFFFAOYSA-N 0 0 318.808 3.026 50 10 DGCARN C[C@H](Oc1ccccc1)C(=O)NCc1ccc(N2CCCC2)cc1 ZINC000072115454 191037555 /nfs/dbraw/zinc/03/75/55/191037555.db2.gz JQDQWXPBZFZYJS-INIZCTEOSA-N 0 0 324.424 3.371 50 10 DGCARN C[C@@H](Oc1ccccc1)C(=O)NCc1ccc(N2CCCC2)cc1 ZINC000072115455 191037843 /nfs/dbraw/zinc/03/78/43/191037843.db2.gz JQDQWXPBZFZYJS-MRXNPFEDSA-N 0 0 324.424 3.371 50 10 DGCARN CN(C)c1ccc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc1 ZINC000000126637 180701350 /nfs/dbraw/zinc/70/13/50/180701350.db2.gz LOFBQDMODQNQPO-WJDWOHSUSA-N 0 0 310.328 3.236 50 10 DGCARN COC(=O)[C@H](C)Oc1ccc2c(c1)oc(=O)cc2-c1ccccc1 ZINC000000134448 180704604 /nfs/dbraw/zinc/70/46/04/180704604.db2.gz OXGMDUSTGDINRR-LBPRGKRZSA-N 0 0 324.332 3.400 50 10 biogenic DGCARN COc1ccc(C2=N/C(=C\c3ccc(N(C)C)cc3)C(=O)O2)cc1 ZINC000000430757 180788297 /nfs/dbraw/zinc/78/82/97/180788297.db2.gz BXPTZZGKQPJVKR-ATVHPVEESA-N 0 0 322.364 3.106 50 10 DGCARN CC(=O)N1N=C(c2ccccc2)C[C@H]1c1ccc(N(C)C)cc1 ZINC000000449657 180795061 /nfs/dbraw/zinc/79/50/61/180795061.db2.gz GLWDFHHMQGYEHL-IBGZPJMESA-N 0 0 307.397 3.450 50 10 DGCARN CCN1C(=O)/C(=C/c2ccc(Br)o2)SC1=S ZINC000001083669 180845701 /nfs/dbraw/zinc/84/57/01/180845701.db2.gz QJWUMQNCKKFBRE-ALCCZGGFSA-N 0 0 318.217 3.263 50 10 DGCARN Cc1cc(C)cc(NC(=O)[C@]23CC[C@](C)(C(=O)C2=O)C3(C)C)c1 ZINC000002172611 180914172 /nfs/dbraw/zinc/91/41/72/180914172.db2.gz REFFJPZEAJQLLE-MOPGFXCFSA-N 0 0 313.397 3.206 50 10 DGCARN COCCCN1C(=O)/C(=C/c2sccc2C)SC1=S ZINC000002682735 180946447 /nfs/dbraw/zinc/94/64/47/180946447.db2.gz ZSZLOHLBCJJHDF-FLIBITNWSA-N 0 0 313.469 3.294 50 10 DGCARN Cc1ccc(C2=N/C(=C\c3ccc(N(C)C)cc3)C(=O)O2)cc1 ZINC000004601156 181129179 /nfs/dbraw/zinc/12/91/79/181129179.db2.gz OHYANXFRLWWXKU-ATVHPVEESA-N 0 0 306.365 3.406 50 10 DGCARN O=C(CCC1CCCCC1)Nc1cc(=O)n(-c2ccccc2)[nH]1 ZINC000004845849 181162483 /nfs/dbraw/zinc/16/24/83/181162483.db2.gz NLXGRJYTUVAMNW-UHFFFAOYSA-N 0 0 313.401 3.214 50 10 DGCARN COc1cccc(C2=NN(C(C)=O)[C@@H](c3ccccc3O)C2)c1 ZINC000004942340 181176819 /nfs/dbraw/zinc/17/68/19/181176819.db2.gz AKYXUIYZMIYDGR-QGZVFWFLSA-N 0 0 310.353 3.098 50 10 DGCARN CCOc1ccccc1[C@@H]1CC(c2ccccc2O)=NN1C(C)=O ZINC000004942476 181176855 /nfs/dbraw/zinc/17/68/55/181176855.db2.gz XYVLHIIRNISDHS-KRWDZBQOSA-N 0 0 324.380 3.489 50 10 DGCARN CCCN1C(=O)/C(=C\c2ccc(C(=O)OC)cc2)SC1=S ZINC000004954210 181179033 /nfs/dbraw/zinc/17/90/33/181179033.db2.gz WZEDYBNGSHAXFW-FMIVXFBMSA-N 0 0 321.423 3.084 50 10 DGCARN CC1=NN(c2ccccc2C)C(=O)C1=CNc1ccccc1O ZINC000005730817 181277805 /nfs/dbraw/zinc/27/78/05/181277805.db2.gz VNCLHTKWCBNIIL-SDNWHVSQSA-N 0 0 307.353 3.419 50 10 DGCARN O=C1N=C(N2CCCCC2)S/C1=C\c1ccc(F)c(F)c1 ZINC000008117824 181527717 /nfs/dbraw/zinc/52/77/17/181527717.db2.gz MSPXAAHPDKYPBC-LCYFTJDESA-N 0 0 308.353 3.421 50 10 DGCARN COc1cccc(/C=C2\SC(N3CCCCC3)=NC2=O)c1 ZINC000013547666 181860412 /nfs/dbraw/zinc/86/04/12/181860412.db2.gz VDJDXEMKWDEIFK-KAMYIIQDSA-N 0 0 302.399 3.151 50 10 DGCARN CCN(Cc1noc(CC(C)C)n1)Cc1cccc(F)c1O ZINC000055357987 183982014 /nfs/dbraw/zinc/98/20/14/183982014.db2.gz FRNKKXNXVOFIEA-UHFFFAOYSA-N 0 0 307.369 3.135 50 10 DGCARN COc1ccc(N(C)Cc2ccccc2[N+](=O)[O-])cc1OC ZINC000058161954 184082857 /nfs/dbraw/zinc/08/28/57/184082857.db2.gz DBDRKPQHJXHTOV-UHFFFAOYSA-N 0 0 302.330 3.248 50 10 DGCARN CCCN(Cc1ccccc1O)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000058178680 184084993 /nfs/dbraw/zinc/08/49/93/184084993.db2.gz DSCBGJHTEFYNCU-UHFFFAOYSA-N 0 0 314.341 3.353 50 10 DGCARN C[C@@H]1CCCN(C2=NC(=O)/C(=C\c3ccc(O)cc3)S2)C1 ZINC000004616779 296386729 /nfs/dbraw/zinc/38/67/29/296386729.db2.gz DULXBHJAQXWLMK-ZECSTPGPSA-N 0 0 302.399 3.094 50 10 DGCARN O=c1c2ccc(Cl)cc2nc2n1CC/C2=C/c1cccnc1 ZINC000097992376 285209665 /nfs/dbraw/zinc/20/96/65/285209665.db2.gz CPKFXTBOOGVGIM-WQLSENKSSA-N 0 0 309.756 3.389 50 10 DGCARN Cc1cc2oc(=O)cc(C)c2c([O-])c1C[N@H+]1CCC[C@@H](C)C1 ZINC000020412197 292026654 /nfs/dbraw/zinc/02/66/54/292026654.db2.gz KTOWABLTUGFCRB-LLVKDONJSA-N 0 0 301.386 3.347 50 10 biogenic DGCARN COC[C@H](C)NC(=O)N(Cc1ccccc1O)C1CCCCC1 ZINC000071913553 400373755 /nfs/dbraw/zinc/37/37/55/400373755.db2.gz CXHOFDQCXXIHDM-AWEZNQCLSA-N 0 0 320.433 3.271 50 10 DGCARN O=C(NCc1ccc(N2CCCC2)cc1)c1ccc2c(c1)CCO2 ZINC000028335893 226796765 /nfs/dbraw/zinc/79/67/65/226796765.db2.gz MTVAORCBTMWWAT-UHFFFAOYSA-N 0 0 322.408 3.152 50 10 DGCARN CCN(CC)c1ccc(/C=C2/C(=O)NC(=O)c3ccccc32)cc1 ZINC000096925144 276120818 /nfs/dbraw/zinc/12/08/18/276120818.db2.gz SPYZOALNZHAFMO-QGOAFFKASA-N 0 0 320.392 3.343 50 10 DGCARN CCN1C(=O)/C(=C/C2=Cc3ccccc3OC2)SC1=S ZINC000002533358 276145413 /nfs/dbraw/zinc/14/54/13/276145413.db2.gz HJFOKYACRIHKSC-JYRVWZFOSA-N 0 0 303.408 3.227 50 10 DGCARN C=C(C=C1SCCN1CC)C1SC(=S)N(CC)C1=O ZINC000102094553 276393535 /nfs/dbraw/zinc/39/35/35/276393535.db2.gz OSLSLOGUEYOZSX-GOOGBFEESA-N 0 0 314.501 3.051 50 10 DGCARN CN1N=C(C(F)(F)F)C(=CNc2ccc(Cl)cc2)C1=O ZINC000100271388 277213841 /nfs/dbraw/zinc/21/38/41/277213841.db2.gz APFZBXFGUIOMER-TWGQIWQCSA-N 0 0 303.671 3.026 50 10 DGCARN COc1ccc2c(/C=C3/SC(=S)N(C)C3=O)c[nH]c2c1 ZINC000009420487 277432518 /nfs/dbraw/zinc/43/25/18/277432518.db2.gz QWVIAIPIMRUCKV-LFYBBSHMSA-N 0 0 304.396 3.008 50 10 DGCARN O=C1N=C(Nc2cccc(O)c2)SC1=Cc1cccc(O)c1 ZINC000000110167 431126424 /nfs/dbraw/zinc/12/64/24/431126424.db2.gz DZMICVVRVNEAFB-ZSOIEALJSA-N 0 0 312.350 3.180 50 10 DGCARN CN(C)c1ccc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cc1 ZINC000000126635 431131416 /nfs/dbraw/zinc/13/14/16/431131416.db2.gz LOFBQDMODQNQPO-LFIBNONCSA-N 0 0 310.328 3.236 50 10 DGCARN Cc1[nH]nc(-c2ccc(O)c(O)c2O)c1Oc1ccccc1F ZINC000000301795 431162086 /nfs/dbraw/zinc/16/20/86/431162086.db2.gz BUGLBMSFECYITP-UHFFFAOYSA-N 0 0 316.288 3.433 50 10 DGCARN COc1ccc2cc(C(=O)N(C)Cc3ccccc3O)[nH]c2c1 ZINC000069349753 431178377 /nfs/dbraw/zinc/17/83/77/431178377.db2.gz QMLUQEFFJALLHP-UHFFFAOYSA-N 0 0 310.353 3.154 50 10 DGCARN Cc1ccc(S(=O)(=O)Nc2ccc(O)c(Cl)c2)c(C)c1 ZINC000000207214 431145392 /nfs/dbraw/zinc/14/53/92/431145392.db2.gz YQXOLMNQJPKIJJ-UHFFFAOYSA-N 0 0 311.790 3.463 50 10 DGCARN CCc1ccccc1N1C(=O)CN(Cc2ccccc2)C1=S ZINC000000216392 431147919 /nfs/dbraw/zinc/14/79/19/431147919.db2.gz LEEOISITNQPXHD-UHFFFAOYSA-N 0 0 310.422 3.383 50 10 DGCARN COc1ccc(OC)c(C2=C/C(=C/c3cccnc3)C(=O)O2)c1 ZINC000000228826 431152013 /nfs/dbraw/zinc/15/20/13/431152013.db2.gz YKYXFQMVPKJXAI-JYRVWZFOSA-N 0 0 309.321 3.080 50 10 DGCARN CC(C)=C1SC(N2CCN(c3ccccc3C)CC2)=NC1=O ZINC000000264071 431156402 /nfs/dbraw/zinc/15/64/02/431156402.db2.gz DRARPQSCRGLBSZ-UHFFFAOYSA-N 0 0 315.442 3.040 50 10 DGCARN CN(Cc1ccccc1O)C(=O)Nc1cnc(C(C)(C)C)nc1 ZINC000069631474 431205045 /nfs/dbraw/zinc/20/50/45/431205045.db2.gz YEDJEAYVWFRGID-UHFFFAOYSA-N 0 0 314.389 3.144 50 10 DGCARN COc1ccccc1N[C@@H]1SC(=O)N(c2ccccc2)C1=O ZINC000001319042 431219430 /nfs/dbraw/zinc/21/94/30/431219430.db2.gz UYJZERPHRDDPCH-CQSZACIVSA-N 0 0 314.366 3.333 50 10 DGCARN Oc1ccc(Br)cc1CNc1cccc2n[nH]nc21 ZINC000001431751 431225307 /nfs/dbraw/zinc/22/53/07/431225307.db2.gz OYILIKZJLTUESG-UHFFFAOYSA-N 0 0 319.162 3.038 50 10 DGCARN CCc1ccc(NC(=O)c2cn(Cc3ccc(N)cc3)cn2)cc1 ZINC000071775347 431287435 /nfs/dbraw/zinc/28/74/35/431287435.db2.gz RSOITTXJMIPBKZ-UHFFFAOYSA-N 0 0 320.396 3.328 50 10 DGCARN CC(=C1SC(N2C[C@@H](C)O[C@H](C)C2)=NC1=O)c1ccccc1 ZINC000004197424 431298197 /nfs/dbraw/zinc/29/81/97/431298197.db2.gz NWIBIQZUFDWWQW-UTBUBNTNSA-N 0 0 316.426 3.156 50 10 DGCARN CN1C(=O)/C(=C\c2ccccc2Br)SC1=S ZINC000005124159 431308759 /nfs/dbraw/zinc/30/87/59/431308759.db2.gz HZGQICJUZSXFGD-RMKNXTFCSA-N 0 0 314.229 3.280 50 10 DGCARN CN1C(=O)/C(=C/c2ccccc2Br)SC1=S ZINC000005557838 431311331 /nfs/dbraw/zinc/31/13/31/431311331.db2.gz HZGQICJUZSXFGD-TWGQIWQCSA-N 0 0 314.229 3.280 50 10 DGCARN Cc1cc(C=C2SC(=S)NC2=O)c(C)n1-c1nccs1 ZINC000008198637 431385613 /nfs/dbraw/zinc/38/56/13/431385613.db2.gz IZUIBCRTMKHFEE-POHAHGRESA-N 0 0 321.452 3.039 50 10 DGCARN O=C(CSc1ncnc2ccsc21)c1ccc(O)c(O)c1 ZINC000009385202 431432342 /nfs/dbraw/zinc/43/23/42/431432342.db2.gz PVEVXFJDYHRYEL-UHFFFAOYSA-N 0 0 318.379 3.078 50 10 DGCARN COc1cccc(/C=C2\SC(c3ccccc3)=NC2=O)c1O ZINC000012371624 431504535 /nfs/dbraw/zinc/50/45/35/431504535.db2.gz CVOOZMVRMIQHQN-UVTDQMKNSA-N 0 0 311.362 3.462 50 10 DGCARN COc1ccc(CNC(=O)N(C)[C@H](C)c2ccccc2O)cc1 ZINC000012978437 431541407 /nfs/dbraw/zinc/54/14/07/431541407.db2.gz KDNKTGJFRMJVQS-CYBMUJFWSA-N 0 0 314.385 3.303 50 10 DGCARN O=C1NC(=O)/C(=C\c2ccc(N3CCCC3)cc2)c2ccccc21 ZINC000097086681 280278309 /nfs/dbraw/zinc/27/83/09/280278309.db2.gz FQPCNLIOZJSTTO-AQTBWJFISA-N 0 0 318.376 3.097 50 10 DGCARN CCOc1cccc([C@@H]2NC(=O)c3ccc(Cl)cc3N2)c1O ZINC000027216506 431686867 /nfs/dbraw/zinc/68/68/67/431686867.db2.gz GONSAUJBECFLNE-HNNXBMFYSA-N 0 0 318.760 3.298 50 10 DGCARN Cc1cc(NC(=O)NCc2ccc(N3CCCCC3)cc2)no1 ZINC000058228885 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ZINC000004466704 431301392 /nfs/dbraw/zinc/30/13/92/431301392.db2.gz XSXQLKSEPVVSQV-JLHYYAGUSA-N 0 0 304.440 3.161 50 10 DGCARN COc1ccc(Cl)cc1NC(=S)NCc1ccccn1 ZINC000008682722 431404715 /nfs/dbraw/zinc/40/47/15/431404715.db2.gz ZHYPCAIURGMESQ-UHFFFAOYSA-N 0 0 307.806 3.230 50 10 DGCARN CCOC(=O)c1ccoc1CN1CCCc2cc(OC)ccc21 ZINC000022747569 431635250 /nfs/dbraw/zinc/63/52/50/431635250.db2.gz QQRHIXFZBZMWJY-UHFFFAOYSA-N 0 0 315.369 3.418 50 10 DGCARN Cc1ccc(F)cc1N=CC1C(=O)OC2(CCCCC2)OC1=O ZINC000023127167 431635870 /nfs/dbraw/zinc/63/58/70/431635870.db2.gz QUQVJQLWPVJTIP-UHFFFAOYSA-N 0 0 319.332 3.190 50 10 DGCARN Cc1ccc(C)n1-c1ccc(C(=O)N[C@@H](C)[C@@H]2CCCO2)cc1 ZINC000027857800 431695403 /nfs/dbraw/zinc/69/54/03/431695403.db2.gz FXAUIJBOQIUQDN-YJBOKZPZSA-N 0 0 312.413 3.391 50 10 DGCARN CC(C)CC(=O)NCc1ccc(N2C[C@@H](C)O[C@H](C)C2)c(F)c1 ZINC000048345828 431923923 /nfs/dbraw/zinc/92/39/23/431923923.db2.gz HHBSWSQJMPNCCJ-ZIAGYGMSSA-N 0 0 322.424 3.102 50 10 DGCARN CC[C@H](NC(=O)c1cc(OC)cc(OC)c1)c1ccccc1O ZINC000089947918 431887240 /nfs/dbraw/zinc/88/72/40/431887240.db2.gz NBSFPUHAYQWXFT-INIZCTEOSA-N 0 0 315.369 3.291 50 10 DGCARN CSCCCN1C(=O)/C(=C/c2ccccn2)SC1=S ZINC000096019516 431934625 /nfs/dbraw/zinc/93/46/25/431934625.db2.gz QNHOAUXYPOOJQU-LUAWRHEFSA-N 0 0 310.469 3.036 50 10 DGCARN O=C1NN=C(C(F)(F)F)C1=CNc1cccc(C(F)(F)F)c1 ZINC000100408757 431981656 /nfs/dbraw/zinc/98/16/56/431981656.db2.gz XZROVUWDELEQKG-YVMONPNESA-N 0 0 323.196 3.049 50 10 DGCARN O=C1N=C(NC2CCCC2)SC1=Cc1ccc([N+](=O)[O-])cc1 ZINC000208250704 432638399 /nfs/dbraw/zinc/63/83/99/432638399.db2.gz ZQGHLHIYOWIVRJ-UKTHLTGXSA-N 0 0 317.370 3.097 50 10 DGCARN Oc1ccc(F)cc1[C@@H](Nn1cnnc1)c1ccccc1Cl ZINC000022018986 655589061 /nfs/dbraw/zinc/58/90/61/655589061.db2.gz BFFYVOYQNVGSFS-HNNXBMFYSA-N 0 0 318.739 3.109 50 10 DGCARN CN1C=CC=C/C1=C1/SC(=S)N(c2ccc(F)cc2)C1=O ZINC000004545609 282670724 /nfs/dbraw/zinc/67/07/24/282670724.db2.gz XVWPJAMRWCEYAN-SEYXRHQNSA-N 0 0 318.398 3.417 50 10 DGCARN COc1cccc(/C=C2/SC(N3CCCCC3)=NC2=O)c1 ZINC000000063969 180681184 /nfs/dbraw/zinc/68/11/84/180681184.db2.gz VDJDXEMKWDEIFK-SDNWHVSQSA-N 0 0 302.399 3.151 50 10 DGCARN COc1ccccc1[C@@H](NC(C)=O)c1ccc2cccnc2c1O ZINC000000102596 180692995 /nfs/dbraw/zinc/69/29/95/180692995.db2.gz OUDPFEBQRAEMGP-GOSISDBHSA-N 0 0 322.364 3.175 50 10 DGCARN O=C1/C(=C/c2ccccn2)SC(=S)N1c1cccc(O)c1 ZINC000001238008 180851191 /nfs/dbraw/zinc/85/11/91/180851191.db2.gz FIMNIBCMTUTOPB-JYRVWZFOSA-N 0 0 314.391 3.193 50 10 DGCARN Cc1c2ccc([O-])c(C[NH+](C)C)c2oc(=O)c1Cc1ccccc1 ZINC000004044937 181067030 /nfs/dbraw/zinc/06/70/30/181067030.db2.gz JVXCPKHRFJHYFA-UHFFFAOYSA-N 0 0 323.392 3.459 50 10 biogenic DGCARN Cc1oc(-c2cc(F)cc(F)c2)nc1COc1cccnc1N ZINC000067786219 432040451 /nfs/dbraw/zinc/04/04/51/432040451.db2.gz KUXGSEDCMWQDLB-UHFFFAOYSA-N 0 0 317.295 3.484 50 10 DGCARN CCCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1=S ZINC000004815984 181156065 /nfs/dbraw/zinc/15/60/65/181156065.db2.gz HGZUORLDHMXCSH-FLIBITNWSA-N 0 0 308.384 3.206 50 10 DGCARN CCOc1ccc([C@@H]2CC(c3ccccc3O)=NN2C(C)=O)cc1 ZINC000004942483 181176936 /nfs/dbraw/zinc/17/69/36/181176936.db2.gz GRQJCSLIFBXUNZ-SFHVURJKSA-N 0 0 324.380 3.489 50 10 DGCARN Cn1c(-c2ccccc2)cnc1SCC(=O)NC(C)(C)C ZINC000005175028 181212957 /nfs/dbraw/zinc/21/29/57/181212957.db2.gz XIDCJTIMIKOZIW-UHFFFAOYSA-N 0 0 303.431 3.094 50 10 DGCARN C[C@H](O)CCN(Cc1cccs1)c1ccc2c(c1)OCCO2 ZINC000241126102 202460616 /nfs/dbraw/zinc/46/06/16/202460616.db2.gz JJNUYGYEQXGPDJ-ZDUSSCGKSA-N 0 0 319.426 3.297 50 10 DGCARN CC1=NN(c2ccc(C)cc2)C(=O)C1=CNc1ccc(O)cc1 ZINC000006054286 181308602 /nfs/dbraw/zinc/30/86/02/181308602.db2.gz YEZRVRVAXQXWSY-BOPFTXTBSA-N 0 0 307.353 3.419 50 10 DGCARN CCCN(CCc1cccs1)C(=O)c1cccc(O)c1O ZINC000193164796 201000898 /nfs/dbraw/zinc/00/08/98/201000898.db2.gz SDKPVOLOXNDVCC-UHFFFAOYSA-N 0 0 305.399 3.254 50 10 DGCARN Cn1cccc1/C=C1\SC(=S)N(Nc2ccccc2)C1=O ZINC000013758288 181890610 /nfs/dbraw/zinc/89/06/10/181890610.db2.gz WRKONSSYQLLQHH-RAXLEYEMSA-N 0 0 315.423 3.253 50 10 DGCARN CCOc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1OCC ZINC000016213065 182036919 /nfs/dbraw/zinc/03/69/19/182036919.db2.gz FSEVEMAHKDIDRY-LCYFTJDESA-N 0 0 323.439 3.315 50 10 DGCARN Cc1ccc(C)n1-c1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 ZINC000026990040 182460822 /nfs/dbraw/zinc/46/08/22/182460822.db2.gz KVJOUMKMUHLISE-HZPDHXFCSA-N 0 0 312.413 3.344 50 10 DGCARN O=C1/C(=C/c2ccncc2)SC(=S)N1c1cccc(O)c1 ZINC000013282862 284779207 /nfs/dbraw/zinc/77/92/07/284779207.db2.gz OZCASDSYBQKLDJ-JYRVWZFOSA-N 0 0 314.391 3.193 50 10 DGCARN O=C1/C(=C\c2ccncc2)SC(=S)N1Cc1ccccc1 ZINC000004477985 284779506 /nfs/dbraw/zinc/77/95/06/284779506.db2.gz DTCONVUMFNKVFF-GXDHUFHOSA-N 0 0 312.419 3.483 50 10 DGCARN C[C@H](Oc1ccccc1Cl)C(=O)NCc1ccccc1O ZINC000058440649 184118806 /nfs/dbraw/zinc/11/88/06/184118806.db2.gz DKHCKFLFLHMFDW-NSHDSACASA-N 0 0 305.761 3.129 50 10 DGCARN O=C1/C(=C/c2ccc(F)cc2)SC(=S)N1CN1CCCC1 ZINC000334162899 257262422 /nfs/dbraw/zinc/26/24/22/257262422.db2.gz GPSMNKBRZXKZBU-LCYFTJDESA-N 0 0 322.430 3.080 50 10 DGCARN CN1c2ccccc2C(=O)N2CCc3c4ccccc4[nH]c3[C@@H]12 ZINC000000898159 134441757 /nfs/dbraw/zinc/44/17/57/134441757.db2.gz TXDUTHBFYKGSAH-SFHVURJKSA-N 0 0 303.365 3.315 50 10 biogenic,in-vitro DGCARN Cc1ccc(NC(=O)NCCc2ccc(O)c(O)c2)cc1Cl ZINC000072268475 400375494 /nfs/dbraw/zinc/37/54/94/400375494.db2.gz VYMNWDFURSXDEO-UHFFFAOYSA-N 0 0 320.776 3.424 50 10 DGCARN CC(C)N1C(=O)/C(=C/c2ccc([N+](=O)[O-])s2)SC1=S ZINC000002697674 275623666 /nfs/dbraw/zinc/62/36/66/275623666.db2.gz LAWRJNCAVJNOJM-YVMONPNESA-N 0 0 314.413 3.266 50 10 DGCARN CCOC(=O)c1sc2nc(C(F)(F)F)cc(C)c2c1N ZINC000000495528 276305377 /nfs/dbraw/zinc/30/53/77/276305377.db2.gz WFABVWHJPZHDEH-UHFFFAOYSA-N 0 0 304.293 3.382 50 10 DGCARN CCc1cc2c(nc3n(c2=O)CC/C3=C\c2cccnc2)s1 ZINC000007586216 276663859 /nfs/dbraw/zinc/66/38/59/276663859.db2.gz AZAXHEOFNPRRAM-XYOKQWHBSA-N 0 0 309.394 3.360 50 10 DGCARN CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(O)cc2)cc1 ZINC000000380166 277268413 /nfs/dbraw/zinc/26/84/13/277268413.db2.gz IKOGGLYESDINJP-UHFFFAOYSA-N 0 0 305.399 3.491 50 10 DGCARN CN(C)c1ccc([C@H]2C[C@@H](c3ccccc3)Nc3ncnn32)cc1 ZINC000000117709 431129106 /nfs/dbraw/zinc/12/91/06/431129106.db2.gz RWOOVKSVZABWRU-ZWKOTPCHSA-N 0 0 319.412 3.490 50 10 DGCARN Clc1ccc(CN2COc3cc4c(cc3C2)OCO4)cc1 ZINC000054991667 279291614 /nfs/dbraw/zinc/29/16/14/279291614.db2.gz NZWWJZXAORTNOF-UHFFFAOYSA-N 0 0 303.745 3.421 50 10 DGCARN CCOC(=O)CC1(c2ccc(C)cc2)C(=O)c2ccccc2C1=O ZINC000000298516 431162957 /nfs/dbraw/zinc/16/29/57/431162957.db2.gz DFNUYQZPCICCBO-UHFFFAOYSA-N 0 0 322.360 3.265 50 10 DGCARN CCC[C@@H](C)C(=O)NC1CCN(c2ccc(OC)cc2)CC1 ZINC000069602013 431201198 /nfs/dbraw/zinc/20/11/98/431201198.db2.gz GYRZXJOTEGIENH-CQSZACIVSA-N 0 0 304.434 3.216 50 10 DGCARN CCN1C(=O)N/C(=C\c2cc(C)n(-c3ccccc3)c2C)C1=O ZINC000000361649 431170118 /nfs/dbraw/zinc/17/01/18/431170118.db2.gz MSAXXISAUSUAFZ-WJDWOHSUSA-N 0 0 309.369 3.007 50 10 DGCARN CC(C)C(=O)N[C@H](c1ccco1)c1ccc2cccnc2c1O ZINC000000446433 431183786 /nfs/dbraw/zinc/18/37/86/431183786.db2.gz PBZYAPZLINAHET-INIZCTEOSA-N 0 0 310.353 3.395 50 10 biogenic DGCARN Cc1ccc(O)c(C2=NN[C@H](c3ccc(Br)o3)C2)c1 ZINC000000950332 431210395 /nfs/dbraw/zinc/21/03/95/431210395.db2.gz IELLEXKXNKGVJK-NSHDSACASA-N 0 0 321.174 3.495 50 10 DGCARN CC(C)CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000001140283 431216927 /nfs/dbraw/zinc/21/69/27/431216927.db2.gz GTERZIGSSVHHRI-MLPAPPSSSA-N 0 0 321.423 3.273 50 10 DGCARN COc1cc(C=C2SC(=S)NC2=O)ccc1OC(F)F ZINC000002536784 431254540 /nfs/dbraw/zinc/25/45/40/431254540.db2.gz BWLDWQQAEBGIBJ-UITAMQMPSA-N 0 0 317.338 3.197 50 10 DGCARN COC(=O)c1c(C)oc2ccc(O)c(C[NH+]3CCC(C)CC3)c21 ZINC000005010549 431305365 /nfs/dbraw/zinc/30/53/65/431305365.db2.gz KIEHUCJAALZXKW-UHFFFAOYSA-N 0 0 317.385 3.465 50 10 DGCARN O=C(NCc1ccccc1O)[C@H]1C[C@H]1c1c(F)cccc1F ZINC000071909560 431312872 /nfs/dbraw/zinc/31/28/72/431312872.db2.gz CRFJFSFZNZKABM-NEPJUHHUSA-N 0 0 303.308 3.090 50 10 DGCARN O=c1nc2n(c3ccccc13)CC/C2=C\c1ccccc1[N+](=O)[O-] ZINC000005451418 431313227 /nfs/dbraw/zinc/31/32/27/431313227.db2.gz XVJLUFRRDJLDEC-ACCUITESSA-N 0 0 319.320 3.249 50 10 DGCARN O=C(Nc1cccc(N2CCCC2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000002862883 431273057 /nfs/dbraw/zinc/27/30/57/431273057.db2.gz TVKWJNPNNSBJMT-UHFFFAOYSA-N 0 0 311.341 3.447 50 10 DGCARN CN(C)c1ccc(CNC(=O)c2cc(-c3ccccc3)n[nH]2)cc1 ZINC000007117795 431334157 /nfs/dbraw/zinc/33/41/57/431334157.db2.gz RXNZQCNYIHAZTL-UHFFFAOYSA-N 0 0 320.396 3.073 50 10 DGCARN O=C(CSc1ncnc2ccccc21)c1ccc(O)c(O)c1 ZINC000008189220 431385203 /nfs/dbraw/zinc/38/52/03/431385203.db2.gz SVOGZOKLUCXZST-UHFFFAOYSA-N 0 0 312.350 3.016 50 10 DGCARN Cc1cccc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)c1 ZINC000010907117 431468804 /nfs/dbraw/zinc/46/88/04/431468804.db2.gz XBCLEWFRUFZQDF-UHFFFAOYSA-N 0 0 324.424 3.104 50 10 DGCARN CN(C)c1ccc(CNC(=O)CCc2c[nH]c3ccccc23)cc1 ZINC000012557398 431515209 /nfs/dbraw/zinc/51/52/09/431515209.db2.gz DGMBJPCMMGOCQI-UHFFFAOYSA-N 0 0 321.424 3.483 50 10 DGCARN CCOC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1cccs1 ZINC000013536662 431557928 /nfs/dbraw/zinc/55/79/28/431557928.db2.gz GBSRNZVSDLIHPD-ZROIWOOFSA-N 0 0 319.426 3.467 50 10 DGCARN Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)Nc2nc[nH]n2)c1 ZINC000026259512 431671329 /nfs/dbraw/zinc/67/13/29/431671329.db2.gz XHUIDNIATFKFMZ-UHFFFAOYSA-N 0 0 315.764 3.118 50 10 DGCARN Cn1ccc(/C=C2\SC(=S)N(c3ccccc3)C2=O)c1 ZINC000027229359 431685596 /nfs/dbraw/zinc/68/55/96/431685596.db2.gz LWUABUYHTIGYBT-LCYFTJDESA-N 0 0 300.408 3.431 50 10 DGCARN COCc1cccc(C(=O)NCc2ccc(N3CCCC3)cc2)c1 ZINC000032914700 431802148 /nfs/dbraw/zinc/80/21/48/431802148.db2.gz ULCVUCDJFILHTC-UHFFFAOYSA-N 0 0 324.424 3.363 50 10 DGCARN CCCC1=NN(c2nc3ccccc3s2)C(=O)/C1=C\N(C)C ZINC000031994760 431770718 /nfs/dbraw/zinc/77/07/18/431770718.db2.gz FNRWHPSTRSFCCL-KHPPLWFESA-N 0 0 314.414 3.245 50 10 DGCARN Cn1cc(/C=C/C(=O)N2CCSc3ccc(Cl)cc32)cn1 ZINC000048331519 431924126 /nfs/dbraw/zinc/92/41/26/431924126.db2.gz JCRXMHNYBPGMLA-GORDUTHDSA-N 0 0 319.817 3.226 50 10 DGCARN C[C@H](Sc1nccs1)C(=O)N1CCc2sccc2C1 ZINC000048875759 431933626 /nfs/dbraw/zinc/93/36/26/431933626.db2.gz CPZXUYVMDHDUPO-VIFPVBQESA-N 0 0 310.469 3.270 50 10 DGCARN Cc1cccc(NC(=O)N[C@@H](C)Cc2ccc(O)c(O)c2)c1 ZINC000096012618 431934129 /nfs/dbraw/zinc/93/41/29/431934129.db2.gz XNCDDINOMCDPKB-LBPRGKRZSA-N 0 0 300.358 3.159 50 10 DGCARN CCc1ccc(/C=C2\C(=O)NN(c3ccc(CC)cc3)C2=O)cc1 ZINC000208160561 432638552 /nfs/dbraw/zinc/63/85/52/432638552.db2.gz IWZLWWWDGCUXQU-QGOAFFKASA-N 0 0 320.392 3.273 50 10 DGCARN CCC(=O)N1N=C(c2ccc(OC)cc2O)C[C@H]1c1ccco1 ZINC000242302284 432818342 /nfs/dbraw/zinc/81/83/42/432818342.db2.gz YRCCUKWGILCORD-AWEZNQCLSA-N 0 0 314.341 3.082 50 10 DGCARN Cc1c([O-])c(C[NH+](C)C)cc2c3c(c(=O)oc12)CCCCC3 ZINC000004540374 627555556 /nfs/dbraw/zinc/55/55/56/627555556.db2.gz BUXSLNKNASFIJG-UHFFFAOYSA-N 0 0 301.386 3.138 50 10 DGCARN Cc1ccc(/C=C/S(=O)(=O)Nc2ccc(O)cc2F)cc1 ZINC000095468571 657460721 /nfs/dbraw/zinc/46/07/21/657460721.db2.gz LPXKLAJTHUQIKG-CMDGGOBGSA-N 0 0 307.346 3.252 50 10 DGCARN O=C(/C=C\c1cnn(-c2ccccc2)c1)N1CCc2ccccc21 ZINC000096911690 185391162 /nfs/dbraw/zinc/39/11/62/185391162.db2.gz JNNXZFOJPNUHSK-KHPPLWFESA-N 0 0 315.376 3.475 50 10 DGCARN COC[C@H](C)NC(=O)/C=C\c1cc(C)n(-c2ccccc2)c1C ZINC000096943377 185393561 /nfs/dbraw/zinc/39/35/61/185393561.db2.gz ITCBRBLBSUUFOJ-BMSUMIBZSA-N 0 0 312.413 3.258 50 10 DGCARN COc1ccc(N(C)Cc2nnc(C(C)(C)C)o2)cc1OC ZINC000064517725 190702378 /nfs/dbraw/zinc/70/23/78/190702378.db2.gz YSXUNGNKJIYBPB-UHFFFAOYSA-N 0 0 305.378 3.021 50 10 DGCARN O=C1c2ccccc2C(=O)C1(Br)c1ccccc1 ZINC000000028309 180671235 /nfs/dbraw/zinc/67/12/35/180671235.db2.gz GEUAEOKKYUSIJF-UHFFFAOYSA-N 0 0 301.139 3.356 50 10 DGCARN CC(=O)NN1C(=O)/C(=C\c2ccc(C(C)C)cc2)SC1=S ZINC000003351904 181010535 /nfs/dbraw/zinc/01/05/35/181010535.db2.gz JLWRLSPZJRCNQH-MDWZMJQESA-N 0 0 320.439 3.062 50 10 DGCARN O=C1c2ccccc2C(=O)c2c(NC[C@@H]3CCCO3)cccc21 ZINC000004123391 181076748 /nfs/dbraw/zinc/07/67/48/181076748.db2.gz SZFUCSWDXKVOMI-LBPRGKRZSA-N 0 0 307.349 3.053 50 10 DGCARN OCCNc1c2ccccc2nc2c(F)c(F)c(F)c(F)c21 ZINC000004269579 181090229 /nfs/dbraw/zinc/09/02/29/181090229.db2.gz JSCFSSXRGZMLJQ-UHFFFAOYSA-N 0 0 310.250 3.349 50 10 DGCARN CN1CCN(C(=S)c2ccc(-c3ccc(F)cc3)o2)CC1 ZINC000005576090 181259180 /nfs/dbraw/zinc/25/91/80/181259180.db2.gz IXXNUFNCDJQXSR-UHFFFAOYSA-N 0 0 304.390 3.009 50 10 DGCARN COc1ccc(NC2=NC(=O)C(=Cc3ccco3)S2)cc1 ZINC000005796146 181285004 /nfs/dbraw/zinc/28/50/04/181285004.db2.gz KGSRWXSYHTYCIB-UKTHLTGXSA-N 0 0 300.339 3.371 50 10 DGCARN CCc1ccc(/C=C2/C(=O)NN(c3ccc(C)cc3)C2=O)cc1 ZINC000016671910 182057299 /nfs/dbraw/zinc/05/72/99/182057299.db2.gz WCMUWGLMXGZGAK-ATVHPVEESA-N 0 0 306.365 3.019 50 10 DGCARN CCN1C(=O)/C(=C\c2cn(C)c3ccccc23)SC1=S ZINC000016681444 182057539 /nfs/dbraw/zinc/05/75/39/182057539.db2.gz QLUTUVWHSRJHAQ-MDWZMJQESA-N 0 0 302.424 3.399 50 10 DGCARN CC1=NN(c2ccc(F)cc2)C(=O)C1=CNc1cccc(O)c1 ZINC000017130550 182076587 /nfs/dbraw/zinc/07/65/87/182076587.db2.gz USHOTBAQBQLFQU-YBEGLDIGSA-N 0 0 311.316 3.250 50 10 DGCARN COc1ccccc1NC(=O)N(C)Cc1ccc(N(C)C)cc1 ZINC000018181884 182097272 /nfs/dbraw/zinc/09/72/72/182097272.db2.gz UQIZQMHVSGXIJY-UHFFFAOYSA-N 0 0 313.401 3.425 50 10 DGCARN CCOC(=O)c1c(C)oc2cc(Cl)c([O-])c(C[NH+](C)C)c21 ZINC000020792833 182247411 /nfs/dbraw/zinc/24/74/11/182247411.db2.gz UBMIKLUSHCSWBA-UHFFFAOYSA-N 0 0 311.765 3.339 50 10 DGCARN CC(NCc1cccnc1)=C1C(=O)N(c2ccc(F)cc2)N=C1C ZINC000100422834 193799089 /nfs/dbraw/zinc/79/90/89/193799089.db2.gz MTWXOCJSVBQRMV-ATVHPVEESA-N 0 0 324.359 3.007 50 10 DGCARN Oc1ccc(-c2csc(NCCc3ccccn3)n2)cc1O ZINC000058245052 184093993 /nfs/dbraw/zinc/09/39/93/184093993.db2.gz KYQYZMJGAKPJSB-UHFFFAOYSA-N 0 0 313.382 3.271 50 10 DGCARN CC(C)N(Cc1ccc(N(C)C)cc1)C(=O)NCC(F)(F)F ZINC000065519312 184358672 /nfs/dbraw/zinc/35/86/72/184358672.db2.gz RIKWESNSSHNROX-UHFFFAOYSA-N 0 0 317.355 3.235 50 10 DGCARN O=c1c2ccc(Cl)cc2nc2n1CC/C2=C\c1cccnc1 ZINC000007586185 285209814 /nfs/dbraw/zinc/20/98/14/285209814.db2.gz CPKFXTBOOGVGIM-XYOKQWHBSA-N 0 0 309.756 3.389 50 10 DGCARN O=C1OC2(CCCCC2)OC(=O)C1=CNc1ccccc1Cl ZINC000000215689 296402464 /nfs/dbraw/zinc/40/24/64/296402464.db2.gz HUFAKPNPWBIFBG-UHFFFAOYSA-N 0 0 321.760 3.396 50 10 DGCARN O=C(NCc1ccc(N2CCSCC2)cc1)C1CCCCC1 ZINC000054035230 134771719 /nfs/dbraw/zinc/77/17/19/134771719.db2.gz JIEUCMBLNQUYQD-UHFFFAOYSA-N 0 0 318.486 3.436 50 10 DGCARN Cc1cc(NCc2ccc(N3CCCCC3)cc2)n2ncnc2n1 ZINC000058283089 134794113 /nfs/dbraw/zinc/79/41/13/134794113.db2.gz PQROKGLFURCVIH-UHFFFAOYSA-N 0 0 322.416 3.035 50 10 DGCARN O=c1[nH]n2c([nH]c3c(c2=O)CCCC3)c1N=Nc1ccccc1 ZINC000334159083 400187577 /nfs/dbraw/zinc/18/75/77/400187577.db2.gz MLBMEIOTWFDIKX-UHFFFAOYSA-N 0 0 309.329 3.022 50 10 DGCARN COc1cccc(C2=NN(C(C)=O)[C@@H](c3cccs3)C2)c1O ZINC000170615219 400766388 /nfs/dbraw/zinc/76/63/88/400766388.db2.gz MGAGUKBJLBAQRZ-CYBMUJFWSA-N 0 0 316.382 3.160 50 10 DGCARN CCc1ccc(/C=C2\C(=O)NN(c3ccc(C)cc3)C2=O)cc1 ZINC000000368472 276664777 /nfs/dbraw/zinc/66/47/77/276664777.db2.gz WCMUWGLMXGZGAK-SFQUDFHCSA-N 0 0 306.365 3.019 50 10 DGCARN CN(C)c1ccc(/C=C2\CCn3c2nc(=O)c2ccccc23)cc1 ZINC000005452252 276800308 /nfs/dbraw/zinc/80/03/08/276800308.db2.gz MNLJQEMMXGPNOY-FYWRMAATSA-N 0 0 317.392 3.407 50 10 DGCARN CCCCC1(C)OC(=O)C(=Cc2ccc(N(C)C)cc2)C(=O)O1 ZINC000002121005 278668287 /nfs/dbraw/zinc/66/82/87/278668287.db2.gz SWDXOPMGYCRXCB-UHFFFAOYSA-N 0 0 317.385 3.142 50 10 DGCARN Cc1cc(=O)oc2c1ccc([O-])c2C[N@H+](C)Cc1ccccc1 ZINC000000037965 431115169 /nfs/dbraw/zinc/11/51/69/431115169.db2.gz FDYJCKROLXALAM-UHFFFAOYSA-N 0 0 309.365 3.439 50 10 aggregator,biogenic DGCARN CC(C)(C)n1cccc(C=C2C(=O)OC(C)(C)OC2=O)c1=S ZINC000000344324 431167979 /nfs/dbraw/zinc/16/79/79/431167979.db2.gz FTLWBZNZOCWMGW-UHFFFAOYSA-N 0 0 321.398 3.192 50 10 DGCARN COc1ccc(N2CCN(C(=O)c3ccc(C)c(C)c3)CC2)cc1 ZINC000000808365 431208248 /nfs/dbraw/zinc/20/82/48/431208248.db2.gz VBKPKINHNCHCIE-UHFFFAOYSA-N 0 0 324.424 3.274 50 10 DGCARN COc1ccc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc1O ZINC000001113643 431215557 /nfs/dbraw/zinc/21/55/57/431215557.db2.gz YYKSVRZURBZQHT-QPEQYQDCSA-N 0 0 323.439 3.258 50 10 DGCARN O=C1/C(=C/c2cccnc2)SC(=S)N1c1cccc(O)c1 ZINC000001303008 431220929 /nfs/dbraw/zinc/22/09/29/431220929.db2.gz DLAPNUGRRDCVDG-QPEQYQDCSA-N 0 0 314.391 3.193 50 10 DGCARN CN1c2ccccc2C(=O)N2CCc3c4ccccc4[nH]c3[C@H]12 ZINC000002031813 431244701 /nfs/dbraw/zinc/24/47/01/431244701.db2.gz TXDUTHBFYKGSAH-GOSISDBHSA-N 0 0 303.365 3.315 50 10 biogenic,in-vitro DGCARN O=C1/C(=C/c2cccs2)SC(=S)N1C[C@@H]1CCCO1 ZINC000002230152 431249737 /nfs/dbraw/zinc/24/97/37/431249737.db2.gz YTSZOJKTVYQDKG-MKVDPYIPSA-N 0 0 311.453 3.128 50 10 DGCARN CC(=C1SC(N2C[C@H](C)O[C@@H](C)C2)=NC1=O)c1ccccc1 ZINC000004197423 431297901 /nfs/dbraw/zinc/29/79/01/431297901.db2.gz NWIBIQZUFDWWQW-DCMULQSBSA-N 0 0 316.426 3.156 50 10 DGCARN CCOC(=O)c1sc2nc3c(cc2c1N)C(=O)CC(C)(C)C3 ZINC000004162683 431297989 /nfs/dbraw/zinc/29/79/89/431297989.db2.gz VBZBPNMHDMSZMA-UHFFFAOYSA-N 0 0 318.398 3.210 50 10 DGCARN O=C(NCc1ccccc1O)[C@@H]1C[C@H]1c1c(F)cccc1F ZINC000071909559 431313987 /nfs/dbraw/zinc/31/39/87/431313987.db2.gz CRFJFSFZNZKABM-VXGBXAGGSA-N 0 0 303.308 3.090 50 10 DGCARN COCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S ZINC000002834416 431271538 /nfs/dbraw/zinc/27/15/38/431271538.db2.gz PELVLFZPIBMWOX-FLIBITNWSA-N 0 0 313.831 3.188 50 10 DGCARN COc1ccc(/C=C2\C(=O)N(Cc3ccccc3)N=C2C)cc1 ZINC000013118976 431546510 /nfs/dbraw/zinc/54/65/10/431546510.db2.gz AZESONXFMWKZCC-PDGQHHTCSA-N 0 0 306.365 3.497 50 10 DGCARN C[C@H]1Oc2ccccc2C=C1/C=C1\SC(=S)N(C)C1=O ZINC000015229514 280080813 /nfs/dbraw/zinc/08/08/13/280080813.db2.gz DRBKZYNZUMJFLP-PGEKAQRJSA-N 0 0 303.408 3.225 50 10 DGCARN O=C1N=C(N2CCCCCC2)S/C1=C\c1cccc(O)c1 ZINC000013785112 431569325 /nfs/dbraw/zinc/56/93/25/431569325.db2.gz UYABNJFPDIFPKF-KAMYIIQDSA-N 0 0 302.399 3.239 50 10 DGCARN CCOc1cc(/C=C2/SC(=S)N(CC)C2=O)ccc1O ZINC000015011451 431602041 /nfs/dbraw/zinc/60/20/41/431602041.db2.gz PRELBYJLRULZOV-XYOKQWHBSA-N 0 0 309.412 3.012 50 10 DGCARN CC(=O)c1ccc(-c2ccc(C(=S)N3CCOCC3)o2)cc1 ZINC000027018354 431684186 /nfs/dbraw/zinc/68/41/86/431684186.db2.gz YUBAHGORJFVFGR-UHFFFAOYSA-N 0 0 315.394 3.157 50 10 DGCARN COc1ccc2c(c1)CCCN2CC(=O)N1CCc2ccccc21 ZINC000027578632 431689966 /nfs/dbraw/zinc/68/99/66/431689966.db2.gz ODDGADDZBYIVTG-UHFFFAOYSA-N 0 0 322.408 3.037 50 10 DGCARN Cc1ccc(C)n1-c1ccc(C(=O)N[C@H](C)[C@H]2CCCO2)cc1 ZINC000027857809 431694647 /nfs/dbraw/zinc/69/46/47/431694647.db2.gz FXAUIJBOQIUQDN-CRAIPNDOSA-N 0 0 312.413 3.391 50 10 DGCARN CCCC1=NN2C(=NC(=O)/C(=C/c3ccccc3C)C2=N)S1 ZINC000033284302 431812146 /nfs/dbraw/zinc/81/21/46/431812146.db2.gz XJIZTJBRIRJDSK-ZOXWBLRNSA-N 0 0 312.398 3.414 50 10 DGCARN CN(C)c1ccc(/C=C\c2nc3ccccc3c(=O)n2C)cc1 ZINC000032274752 431776973 /nfs/dbraw/zinc/77/69/73/431776973.db2.gz XJSYUCVBXVNESQ-RAXLEYEMSA-N 0 0 305.381 3.170 50 10 DGCARN O=C1/C(=C/c2ccccn2)SC(=S)N1Cc1ccccc1 ZINC000037866363 431851871 /nfs/dbraw/zinc/85/18/71/431851871.db2.gz LUQDLMPMKVOELA-UVTDQMKNSA-N 0 0 312.419 3.483 50 10 DGCARN Cn1cccc1/C=C1/SC(=S)N(c2ccccc2)C1=O ZINC000034714780 431818821 /nfs/dbraw/zinc/81/88/21/431818821.db2.gz XKNJVCWXLWVRTQ-JLHYYAGUSA-N 0 0 300.408 3.431 50 10 DGCARN C[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@H](C)c1cccs1 ZINC000096011710 431934156 /nfs/dbraw/zinc/93/41/56/431934156.db2.gz BIKDXJOYKLLKRB-GHMZBOCLSA-N 0 0 305.399 3.010 50 10 DGCARN COc1ccc(N(Cc2ccco2)Cc2nccn2C)cc1F ZINC000096417475 431946831 /nfs/dbraw/zinc/94/68/31/431946831.db2.gz DPVHWQLKPXKISZ-UHFFFAOYSA-N 0 0 315.348 3.368 50 10 DGCARN CN(Cc1ccccc1O)C(=O)CCn1ccc2ccccc21 ZINC000053915130 431965610 /nfs/dbraw/zinc/96/56/10/431965610.db2.gz SAUICDUNDWAZSL-UHFFFAOYSA-N 0 0 308.381 3.396 50 10 DGCARN CC1=NN(c2ccc(F)cc2)C(=O)C1=CNc1ccccc1O ZINC000100148669 431981086 /nfs/dbraw/zinc/98/10/86/431981086.db2.gz LIFPSULRQAWLDN-GXDHUFHOSA-N 0 0 311.316 3.250 50 10 DGCARN CO[C@@H](C(=O)NCCCSc1nccs1)c1ccccc1 ZINC000079310589 185164560 /nfs/dbraw/zinc/16/45/60/185164560.db2.gz OZBJUHOBHJKNKY-CYBMUJFWSA-N 0 0 322.455 3.129 50 10 DGCARN CN(c1ccc(CNC(=O)[C@@H]2CCOC2)cc1)C1CCCCC1 ZINC000063698745 190698411 /nfs/dbraw/zinc/69/84/11/190698411.db2.gz UNULBGWXJIHJKF-MRXNPFEDSA-N 0 0 316.445 3.108 50 10 DGCARN CC1(C)c2ccccc2N2CCC(=O)N[C@@]21/C=C\c1cccnc1 ZINC000103908068 432013236 /nfs/dbraw/zinc/01/32/36/432013236.db2.gz KCMDCTVPBIDKAE-XADARROHSA-N 0 0 319.408 3.109 50 10 DGCARN CCCN(Cc1ccccc1O)C(=O)c1cnn(C(C)(C)C)c1 ZINC000069971529 190844877 /nfs/dbraw/zinc/84/48/77/190844877.db2.gz BQWFHFFINDBSBY-UHFFFAOYSA-N 0 0 315.417 3.396 50 10 DGCARN COc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1O ZINC000005151587 181210269 /nfs/dbraw/zinc/21/02/69/181210269.db2.gz ZHCCLZUKQJBQSZ-GDNBJRDFSA-N 0 0 308.337 3.207 50 10 DGCARN C[C@@H](NC(=O)NCCCSc1nccs1)c1ccncc1 ZINC000089910308 192904850 /nfs/dbraw/zinc/90/48/50/192904850.db2.gz VSYUQUGTDQGPSA-LLVKDONJSA-N 0 0 322.459 3.081 50 10 DGCARN CCn1c(-c2ccccc2)cnc1SCC(=O)NC(C)C ZINC000007125717 181440456 /nfs/dbraw/zinc/44/04/56/181440456.db2.gz URQSMEYSRDUSLA-UHFFFAOYSA-N 0 0 303.431 3.187 50 10 DGCARN Cc1noc(COC(=O)c2cc(C)n(-c3ccccc3)c2C)n1 ZINC000023374050 182357852 /nfs/dbraw/zinc/35/78/52/182357852.db2.gz KDDGBYMIGCGUIM-UHFFFAOYSA-N 0 0 311.341 3.143 50 10 DGCARN O=C1N=C(N2CCCCC2)S/C1=C\c1cc(F)ccc1F ZINC000044025600 183392812 /nfs/dbraw/zinc/39/28/12/183392812.db2.gz LRAQAMZVFZGYFL-LCYFTJDESA-N 0 0 308.353 3.421 50 10 DGCARN c1cnc2nc(NCc3ccc(N4CCCC4)cc3)ccc2n1 ZINC000063508724 184283938 /nfs/dbraw/zinc/28/39/38/184283938.db2.gz ADYDNMIBTOSIDO-UHFFFAOYSA-N 0 0 305.385 3.237 50 10 DGCARN CN(c1ccc(CNC(=O)c2cnccn2)cc1)C1CCCCC1 ZINC000067299688 400161259 /nfs/dbraw/zinc/16/12/59/400161259.db2.gz SPKGIHAWJCUHDG-UHFFFAOYSA-N 0 0 324.428 3.176 50 10 DGCARN CCN1c2ccc(C)cc2C=CC1=C1SC(=S)NC1=O ZINC000100554619 273683067 /nfs/dbraw/zinc/68/30/67/273683067.db2.gz UQVALSXBSNEWNM-OUKQBFOZSA-N 0 0 302.424 3.208 50 10 DGCARN COc1ccc(C2=C/C(=C3\OC(=O)c4ccccc43)C(=O)O2)cc1 ZINC000015745793 274107477 /nfs/dbraw/zinc/10/74/77/274107477.db2.gz UDXBPCPOTZWZGJ-BMRADRMJSA-N 0 0 320.300 3.175 50 10 DGCARN CN(C)c1ccc([C@H]2CC(c3ccccc3)=Nc3ncnn32)cc1 ZINC000100331384 276803924 /nfs/dbraw/zinc/80/39/24/276803924.db2.gz GKBPONRNJFYWJU-GOSISDBHSA-N 0 0 317.396 3.400 50 10 DGCARN CN(C)c1cc(N(C)C)c2c3c1noc3-c1ccccc1C2=O ZINC000004726838 276880511 /nfs/dbraw/zinc/88/05/11/276880511.db2.gz MHRHGJIQTYIORM-UHFFFAOYSA-N 0 0 307.353 3.171 50 10 DGCARN CC(C)C1=NN2C(=NC(=O)/C(=C\c3ccc(F)cc3)C2=N)S1 ZINC000000350507 277339535 /nfs/dbraw/zinc/33/95/35/277339535.db2.gz FDFLECZWRPWEOS-XZPRFMIFSA-N 0 0 316.361 3.101 50 10 DGCARN CC(C)c1ccc(/C=C2/SC(N3CCOCC3)=NC2=O)cc1 ZINC000000055034 278021370 /nfs/dbraw/zinc/02/13/70/278021370.db2.gz JPBHOXFOHLNEBX-RVDMUPIBSA-N 0 0 316.426 3.113 50 10 DGCARN CCOC(=O)c1sc2nc(C)cc(C(F)(F)F)c2c1N ZINC000000058323 431116637 /nfs/dbraw/zinc/11/66/37/431116637.db2.gz UOAZFMCXBSMKGZ-UHFFFAOYSA-N 0 0 304.293 3.382 50 10 DGCARN COc1ccc(CN[C@@H](c2nnc(C)[nH]2)c2ccccc2)cc1C ZINC000069168905 431168549 /nfs/dbraw/zinc/16/85/49/431168549.db2.gz CHUSGCWCPMNTSU-GOSISDBHSA-N 0 0 322.412 3.309 50 10 DGCARN CCn1c(C)cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c1C ZINC000000382370 431172759 /nfs/dbraw/zinc/17/27/59/431172759.db2.gz KEUJKDKAKDGXCP-LFIBNONCSA-N 0 0 309.369 3.222 50 10 DGCARN Cn1cccc1/C=C1/SC(=S)N(Nc2ccccc2)C1=O ZINC000002401145 431252354 /nfs/dbraw/zinc/25/23/54/431252354.db2.gz WRKONSSYQLLQHH-JLHYYAGUSA-N 0 0 315.423 3.253 50 10 DGCARN CN1C(=O)S/C(=C\c2ccc(N3CCCCC3)cc2)C1=O ZINC000002970327 431278339 /nfs/dbraw/zinc/27/83/39/431278339.db2.gz HOVYTZNPZVUMKO-KAMYIIQDSA-N 0 0 302.399 3.343 50 10 DGCARN COc1cccc([C@H]2Nc3ccccc3C(=O)N2C2CC2)c1O ZINC000009867210 431447510 /nfs/dbraw/zinc/44/75/10/431447510.db2.gz OEWRCZAEJIUDRE-KRWDZBQOSA-N 0 0 310.353 3.130 50 10 DGCARN O=C1NC(=S)S/C1=C\c1cc(Cl)c2ccccc2n1 ZINC000012289313 431500087 /nfs/dbraw/zinc/50/00/87/431500087.db2.gz WSOVWILBYGJLMV-WDZFZDKYSA-N 0 0 306.799 3.377 50 10 DGCARN CN(C)c1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1 ZINC000012436631 431510568 /nfs/dbraw/zinc/51/05/68/431510568.db2.gz LWVUAWHWEMYMOW-QINSGFPZSA-N 0 0 315.442 3.209 50 10 DGCARN O=C1/C(=C/c2ccccc2O)SC(=S)N1Cc1ccco1 ZINC000013547613 431556075 /nfs/dbraw/zinc/55/60/75/431556075.db2.gz BDMPQTSHTYLPCF-JYRVWZFOSA-N 0 0 317.391 3.387 50 10 DGCARN CN(C)c1ccc(C=Cc2cc(C(F)(F)F)nc(=O)[nH]2)cc1 ZINC000013555275 431557808 /nfs/dbraw/zinc/55/78/08/431557808.db2.gz BXUXTHMBDVRIMH-ZZXKWVIFSA-N 0 0 309.291 3.025 50 10 DGCARN Cc1cc(C=O)c(C)n1-c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000005101835 280467495 /nfs/dbraw/zinc/46/74/95/280467495.db2.gz SXSFLAZCMCLLEC-UHFFFAOYSA-N 0 0 313.357 3.415 50 10 DGCARN O=C1S/C(=C\c2ccc(O)c(O)c2)C(=O)N1c1ccccc1 ZINC000033930957 431817282 /nfs/dbraw/zinc/81/72/82/431817282.db2.gz XHXNAYCSDZSDIZ-ZROIWOOFSA-N 0 0 313.334 3.339 50 10 DGCARN COc1ccccc1C=C1SC(Nc2cccnc2)=NC1=O ZINC000035638325 431832150 /nfs/dbraw/zinc/83/21/50/431832150.db2.gz HBBHSAAAMBWCGU-NTEUORMPSA-N 0 0 311.366 3.173 50 10 DGCARN CCOC(=O)c1cccc(NCc2cccc(OC)c2O)c1 ZINC000044836323 431877760 /nfs/dbraw/zinc/87/77/60/431877760.db2.gz PCGKUFLEWYFXBD-UHFFFAOYSA-N 0 0 301.342 3.190 50 10 DGCARN O=C(NCCCSc1nccs1)NCc1ccsc1 ZINC000089885458 431883810 /nfs/dbraw/zinc/88/38/10/431883810.db2.gz CFHGKEARDFSWEM-UHFFFAOYSA-N 0 0 313.473 3.186 50 10 DGCARN COc1cccc(CNc2cc(C)nc(-c3ccncc3)n2)c1O ZINC000095958368 431927925 /nfs/dbraw/zinc/92/79/25/431927925.db2.gz WIUNCARJBRPSSZ-UHFFFAOYSA-N 0 0 322.368 3.173 50 10 DGCARN C[C@H](Sc1nccs1)C(=O)NCCc1ccc(F)cc1 ZINC000048874348 431934062 /nfs/dbraw/zinc/93/40/62/431934062.db2.gz FDUGVXQREIETTM-JTQLQIEISA-N 0 0 310.419 3.122 50 10 DGCARN Cc1cccn2c(CN3CCOc4cc(N(C)C)ccc43)cnc12 ZINC000097143319 431963090 /nfs/dbraw/zinc/96/30/90/431963090.db2.gz XQHKNXIZRSCNEZ-UHFFFAOYSA-N 0 0 322.412 3.108 50 10 DGCARN CCCC1=NN(c2ccccc2)C(=O)C1=C(C)NCCCOC ZINC000100423308 431981649 /nfs/dbraw/zinc/98/16/49/431981649.db2.gz RHPSSPBZTKFZJD-VKAVYKQESA-N 0 0 315.417 3.089 50 10 DGCARN COc1cccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c1O ZINC000100369701 431981766 /nfs/dbraw/zinc/98/17/66/431981766.db2.gz GCWMEIGAYZAGAU-RVDMUPIBSA-N 0 0 308.337 3.207 50 10 DGCARN CCOCCCC(=O)NCc1ccc(N2CCCCC2)cc1 ZINC000058413596 431996620 /nfs/dbraw/zinc/99/66/20/431996620.db2.gz KWZTWZOZKKXYJH-UHFFFAOYSA-N 0 0 304.434 3.110 50 10 DGCARN CC1=NC(=O)[C@H](N=Nc2ccc([N+](=O)[O-])cc2)N1c1ccccc1 ZINC000252592729 432384993 /nfs/dbraw/zinc/38/49/93/432384993.db2.gz BFVISVNEFPMZPZ-OAHLLOKOSA-N 0 0 323.312 3.470 50 10 DGCARN CC(=O)NN1C(=O)/C(=C/c2ccc(C(C)C)cc2)SC1=S ZINC000012484681 627582616 /nfs/dbraw/zinc/58/26/16/627582616.db2.gz JLWRLSPZJRCNQH-JYRVWZFOSA-N 0 0 320.439 3.062 50 10 DGCARN Cn1c(-c2ccccc2)cnc1SCC(=O)N1CCCCC1 ZINC000000420662 180783809 /nfs/dbraw/zinc/78/38/09/180783809.db2.gz CIIRWQCSSFLTFH-UHFFFAOYSA-N 0 0 315.442 3.192 50 10 DGCARN CCc1ccc(NC(=O)[C@]23CC[C@](C)(C(=O)C2=O)C3(C)C)cc1 ZINC000002172630 180913928 /nfs/dbraw/zinc/91/39/28/180913928.db2.gz SQVCYPSUYNVCAD-MOPGFXCFSA-N 0 0 313.397 3.152 50 10 DGCARN Cc1cccc([C@@H]2Nc3sc4c(c3C(=O)N2)CCCC4)c1O ZINC000002474548 180926480 /nfs/dbraw/zinc/92/64/80/180926480.db2.gz NDBBSBQHXHPYOK-HNNXBMFYSA-N 0 0 314.410 3.495 50 10 DGCARN O=S(=O)(Nc1ccc(O)cc1)c1cccc(C(F)(F)F)c1 ZINC000003422999 181017720 /nfs/dbraw/zinc/01/77/20/181017720.db2.gz GCFAANJXMWJPRW-UHFFFAOYSA-N 0 0 317.288 3.212 50 10 DGCARN CC1CCN(C2=NC(=O)/C(=C\c3ccccc3O)S2)CC1 ZINC000004474720 181112169 /nfs/dbraw/zinc/11/21/69/181112169.db2.gz RJWRPVHASZHOOT-GXDHUFHOSA-N 0 0 302.399 3.094 50 10 DGCARN COc1ccc2c3ccc(O[C@H](C)C(C)=O)cc3oc(=O)c2c1 ZINC000004747360 181147525 /nfs/dbraw/zinc/14/75/25/181147525.db2.gz ICGXEWJKAOHEOE-LLVKDONJSA-N 0 0 312.321 3.311 50 10 biogenic DGCARN CCCc1cc(=O)oc2cc(C)c(C[NH+]3CCCC3)c([O-])c12 ZINC000005047128 181195921 /nfs/dbraw/zinc/19/59/21/181195921.db2.gz GTTHEKSDBORJDR-UHFFFAOYSA-N 0 0 301.386 3.355 50 10 DGCARN Cn1cccc1/C=C1\SC(=S)N(c2ccc(O)cc2)C1=O ZINC000005156270 181211328 /nfs/dbraw/zinc/21/13/28/181211328.db2.gz NFFPAKYOUWCSSW-LCYFTJDESA-N 0 0 316.407 3.137 50 10 DGCARN O=C1N=C(Nc2ccc(O)cc2)SC1=Cc1cccc(O)c1 ZINC000005375996 181236095 /nfs/dbraw/zinc/23/60/95/181236095.db2.gz CAPZXRDSWFVEET-ZROIWOOFSA-N 0 0 312.350 3.180 50 10 DGCARN Cn1c(-c2ccccc2)cnc1SCc1csc(N)n1 ZINC000005898527 181294662 /nfs/dbraw/zinc/29/46/62/181294662.db2.gz XNACIITYGJJNAJ-UHFFFAOYSA-N 0 0 302.428 3.418 50 10 DGCARN CCC(=O)N1N=C(c2ccc(OC)cc2)C[C@@H]1c1ccccc1O ZINC000006590531 181358393 /nfs/dbraw/zinc/35/83/93/181358393.db2.gz LBOVWPLMBQLZRQ-QGZVFWFLSA-N 0 0 324.380 3.489 50 10 DGCARN CCCNC(=O)NCc1cc(C)n(-c2ccc(OC)cc2)c1C ZINC000009228671 181608248 /nfs/dbraw/zinc/60/82/48/181608248.db2.gz ZDGSLWPZVXGDRE-UHFFFAOYSA-N 0 0 315.417 3.312 50 10 DGCARN NC(=O)COc1ccc(C2Nc3cccc4cccc(c43)N2)cc1 ZINC000016448777 182045116 /nfs/dbraw/zinc/04/51/16/182045116.db2.gz DAGXSYCHGWLECY-UHFFFAOYSA-N 0 0 319.364 3.240 50 10 DGCARN Cc1cc(C(=O)Cn2ccccc2=O)c(C)n1-c1ccccc1F ZINC000019296382 182113482 /nfs/dbraw/zinc/11/34/82/182113482.db2.gz XPZJTRZLNSNCMX-UHFFFAOYSA-N 0 0 324.355 3.278 50 10 DGCARN COc1cccc(CNc2ncc(Br)cc2C)c1O ZINC000020432434 182216971 /nfs/dbraw/zinc/21/69/71/182216971.db2.gz RJTZOEADNWAFNJ-UHFFFAOYSA-N 0 0 323.190 3.479 50 10 DGCARN Oc1ccccc1C1=NN(c2ccccc2)[C@](O)(C(F)(F)F)C1 ZINC000020446021 182217791 /nfs/dbraw/zinc/21/77/91/182217791.db2.gz UYKFPRIDDUAPJS-OAHLLOKOSA-N 0 0 322.286 3.258 50 10 DGCARN O=C1/C(=C\c2cccs2)SC(=S)N1CN1CCCCC1 ZINC000022205994 182313499 /nfs/dbraw/zinc/31/34/99/182313499.db2.gz ZEIKYPLXXPQQBF-FMIVXFBMSA-N 0 0 324.496 3.393 50 10 DGCARN O=C(CSc1nncc2ccccc21)c1ccc(O)c(O)c1 ZINC000022636420 182329027 /nfs/dbraw/zinc/32/90/27/182329027.db2.gz HIWSPUKFZILTKM-UHFFFAOYSA-N 0 0 312.350 3.016 50 10 DGCARN O=C1N=C(NC2CCCC2)SC1=Cc1ccc(F)cc1F ZINC000043080422 183335142 /nfs/dbraw/zinc/33/51/42/183335142.db2.gz NECNMWKFGNKRQX-QPEQYQDCSA-N 0 0 308.353 3.467 50 10 DGCARN O=C1N=C(N2CCCCC2)S/C1=C/c1ccc([N+](=O)[O-])cc1 ZINC000000498465 296354620 /nfs/dbraw/zinc/35/46/20/296354620.db2.gz QCXLQOZKNKMXAK-JLHYYAGUSA-N 0 0 317.370 3.051 50 10 DGCARN C[C@H](CCc1cccc(F)c1)NC(=O)Cc1ccc(N)cc1 ZINC000170677724 400769448 /nfs/dbraw/zinc/76/94/48/400769448.db2.gz ANDGKGBQBGYVEQ-CYBMUJFWSA-N 0 0 300.377 3.088 50 10 DGCARN CN(Cc1ccccc1O)C(=O)NCc1cc2ccccc2o1 ZINC000079557928 400875140 /nfs/dbraw/zinc/87/51/40/400875140.db2.gz OBWHCXITGRTYNQ-UHFFFAOYSA-N 0 0 310.353 3.480 50 10 DGCARN CN1C(=O)/C(=C\c2ccc(Br)cc2)SC1=S ZINC000004660996 276871948 /nfs/dbraw/zinc/87/19/48/276871948.db2.gz QNWPUBZZBTWIPC-RMKNXTFCSA-N 0 0 314.229 3.280 50 10 DGCARN CN(C)c1ccc(/C=C/C=C2/SC(=S)N(C)C2=O)cc1 ZINC000004713866 276881421 /nfs/dbraw/zinc/88/14/21/276881421.db2.gz VKOLQFSKGYAKGA-UAWWFITHSA-N 0 0 304.440 3.140 50 10 DGCARN CNc1ccc(Br)c2c1C(=O)c1ccccc1C2=O ZINC000003885615 277302228 /nfs/dbraw/zinc/30/22/28/277302228.db2.gz IIPRUQZTMZETSL-UHFFFAOYSA-N 0 0 316.154 3.266 50 10 DGCARN Cc1ccc(S(=O)(=O)Nc2cc(Cl)c(O)cc2C)cc1 ZINC000000065369 431116335 /nfs/dbraw/zinc/11/63/35/431116335.db2.gz RXZVNDMOEPFRQW-UHFFFAOYSA-N 0 0 311.790 3.463 50 10 DGCARN COC(=O)c1cnc(Oc2ccc(N)cc2)cc1C(F)(F)F ZINC000000077876 431120105 /nfs/dbraw/zinc/12/01/05/431120105.db2.gz GCVISGZLSDKCPZ-UHFFFAOYSA-N 0 0 312.247 3.262 50 10 DGCARN CCN1C(=O)N/C(=C\c2cc(C)n(-c3ccc(C)cc3)c2C)C1=O ZINC000000479643 431192017 /nfs/dbraw/zinc/19/20/17/431192017.db2.gz ZKJWUESGFTXOIS-BOPFTXTBSA-N 0 0 323.396 3.315 50 10 DGCARN CCOC(=O)c1[nH]c2ccccc2c1/N=N/N1CCSCC1 ZINC000000500294 431193114 /nfs/dbraw/zinc/19/31/14/431193114.db2.gz YQWVJGVOHAIZML-ISLYRVAYSA-N 0 0 318.402 3.392 50 10 DGCARN O=C1/C(=C/c2ccccn2)SC(=S)N1Cc1ccco1 ZINC000001065238 431214700 /nfs/dbraw/zinc/21/47/00/431214700.db2.gz MGCPUYVEJXVKDV-WQLSENKSSA-N 0 0 302.380 3.076 50 10 DGCARN COc1ccc(-c2ccc(C=C3SC(=S)NC3=O)o2)cc1 ZINC000001221196 431216810 /nfs/dbraw/zinc/21/68/10/431216810.db2.gz BINKAUVDFGACPZ-MDWZMJQESA-N 0 0 317.391 3.444 50 10 DGCARN O=C1/C(=C\c2cccs2)SC(=S)N1C[C@@H]1CCCO1 ZINC000002230150 431248647 /nfs/dbraw/zinc/24/86/47/431248647.db2.gz YTSZOJKTVYQDKG-FKVCUQLRSA-N 0 0 311.453 3.128 50 10 DGCARN O=C1NC(=S)S/C1=C\c1ccc(N2CCCCC2)cc1 ZINC000003570222 431292466 /nfs/dbraw/zinc/29/24/66/431292466.db2.gz USJXAKSFVAVGIN-RAXLEYEMSA-N 0 0 304.440 3.166 50 10 DGCARN CC1CCN(C2=NC(=O)/C(=C\c3ccc(O)cc3)S2)CC1 ZINC000005825943 431315287 /nfs/dbraw/zinc/31/52/87/431315287.db2.gz YXVQVHPYLWLIEP-GXDHUFHOSA-N 0 0 302.399 3.094 50 10 DGCARN COCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S ZINC000002677652 431263796 /nfs/dbraw/zinc/26/37/96/431263796.db2.gz NBULJABZRPCUIX-GKPGWJKISA-N 0 0 305.424 3.090 50 10 DGCARN COCCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S ZINC000002682688 431264454 /nfs/dbraw/zinc/26/44/54/431264454.db2.gz LSXOCSYEWIBQRQ-FLIBITNWSA-N 0 0 313.831 3.188 50 10 DGCARN CN(C)c1ccc(CNC(=O)COc2ccccc2Cl)cc1 ZINC000007889451 431369422 /nfs/dbraw/zinc/36/94/22/431369422.db2.gz WHFRFMVSCUGYNE-UHFFFAOYSA-N 0 0 318.804 3.101 50 10 DGCARN CCn1c(-c2ccc(C)cc2)cnc1SCC(=O)NC1CC1 ZINC000008778656 431415052 /nfs/dbraw/zinc/41/50/52/431415052.db2.gz NQODTFDORLMVQS-UHFFFAOYSA-N 0 0 315.442 3.249 50 10 DGCARN CN(C)c1ccc(CNC(=O)CCCc2cccs2)cc1 ZINC000008171581 431384226 /nfs/dbraw/zinc/38/42/26/431384226.db2.gz HEUXMXKGAKWKPH-UHFFFAOYSA-N 0 0 302.443 3.453 50 10 DGCARN O=[N+]([O-])c1ccc(NNC(=S)Nc2ccc(F)cc2)cc1 ZINC000008680612 431405392 /nfs/dbraw/zinc/40/53/92/431405392.db2.gz RGLNAJUUZUOOJA-UHFFFAOYSA-N 0 0 306.322 3.047 50 10 aggregator DGCARN Cc1cc(C)c2c(N)c(C(=O)c3ccc(O)c(O)c3)sc2n1 ZINC000010383749 431461486 /nfs/dbraw/zinc/46/14/86/431461486.db2.gz YRTRSAALKAZDAB-UHFFFAOYSA-N 0 0 314.366 3.138 50 10 DGCARN COc1ccccc1/C=C1/SC(N2CCC[C@H](C)C2)=NC1=O ZINC000013533144 431556912 /nfs/dbraw/zinc/55/69/12/431556912.db2.gz RWWQYNMURUGQMZ-XBUHWIKASA-N 0 0 316.426 3.397 50 10 DGCARN CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\N1CCCCC1 ZINC000034120208 431817571 /nfs/dbraw/zinc/81/75/71/431817571.db2.gz UHAUMUZDUQTLTO-PTNGSMBKSA-N 0 0 303.793 3.432 50 10 DGCARN COc1ccc(N(C)Cc2cn3ccsc3n2)cc1OC ZINC000089364853 431863963 /nfs/dbraw/zinc/86/39/63/431863963.db2.gz LQZCBSQJERENNW-UHFFFAOYSA-N 0 0 303.387 3.049 50 10 DGCARN CCN(Cc1cc(Br)ccc1O)c1nccc(C)n1 ZINC000089602646 431872142 /nfs/dbraw/zinc/87/21/42/431872142.db2.gz YNAAUPFLKSMAOV-UHFFFAOYSA-N 0 0 322.206 3.280 50 10 DGCARN O=c1nc(CSc2nccs2)[nH]c2sc3c(c21)CCC3 ZINC000048874560 431933581 /nfs/dbraw/zinc/93/35/81/431933581.db2.gz DEGRHBZZKAHVHS-UHFFFAOYSA-N 0 0 321.452 3.222 50 10 DGCARN CCc1nnc2c(Oc3ccc(N)cc3)nc3ccccc3n12 ZINC000065000968 281564130 /nfs/dbraw/zinc/56/41/30/281564130.db2.gz GFOAKYWOKURSQR-UHFFFAOYSA-N 0 0 305.341 3.214 50 10 DGCARN O=C1N=C(NC2CCCC2)SC1=Cc1ccccc1[N+](=O)[O-] ZINC000208250771 432637901 /nfs/dbraw/zinc/63/79/01/432637901.db2.gz YJHUPEHZWYUFOM-UKTHLTGXSA-N 0 0 317.370 3.097 50 10 DGCARN c1csc(-c2nc(CNCc3ccc4c(c3)CCO4)no2)c1 ZINC000295128860 434216873 /nfs/dbraw/zinc/21/68/73/434216873.db2.gz YDPODRBQUDMMFW-UHFFFAOYSA-N 0 0 313.382 3.023 50 10 DGCARN Cc1nc(C(=O)NCc2ccc(N3CCCCC3)cc2)c(C)o1 ZINC000408517078 434585068 /nfs/dbraw/zinc/58/50/68/434585068.db2.gz UPEZZGQBLIUOHH-UHFFFAOYSA-N 0 0 313.401 3.212 50 10 DGCARN Cc1cnc(N2C(=O)CS[C@@H]2c2ccc(N(C)C)cc2)s1 ZINC000019927008 302347957 /nfs/dbraw/zinc/34/79/57/302347957.db2.gz CIJOIQWPFUTNQF-CQSZACIVSA-N 0 0 319.455 3.296 50 10 DGCARN C[C@@H](Cc1ccc(O)c(O)c1)NC(=O)Cc1cccc(Cl)c1 ZINC000183449705 534233175 /nfs/dbraw/zinc/23/31/75/534233175.db2.gz KNLUAPIBSNPKJX-NSHDSACASA-N 0 0 319.788 3.041 50 10 DGCARN CC(=O)Nc1ccc(N2N=C(C)/C(=C\c3ccccc3)C2=O)cc1 ZINC000104188287 517361837 /nfs/dbraw/zinc/36/18/37/517361837.db2.gz KJQCHRWJXANNAQ-LDADJPATSA-N 0 0 319.364 3.451 50 10 DGCARN O=C1N=C(N2CCCCC2)S/C1=C/c1ccccc1[N+](=O)[O-] ZINC000096759398 657556193 /nfs/dbraw/zinc/55/61/93/657556193.db2.gz UTQUOQBTFZIWLP-JLHYYAGUSA-N 0 0 317.370 3.051 50 10 DGCARN Cc1ccc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1 ZINC000001220875 180850046 /nfs/dbraw/zinc/85/00/46/180850046.db2.gz BZSZTZKQUOLFPJ-GFAPJHNFSA-N 0 0 319.451 3.375 50 10 DGCARN Cc1cccc(C2=N/C(=C\c3ccc(N(C)C)cc3)C(=O)O2)c1 ZINC000004692994 181137998 /nfs/dbraw/zinc/13/79/98/181137998.db2.gz LOFXKKHDHNZXJF-ATVHPVEESA-N 0 0 306.365 3.406 50 10 DGCARN CCC(=O)N1N=C(c2cccc(OC)c2)C[C@H]1c1ccccc1O ZINC000004942341 181176834 /nfs/dbraw/zinc/17/68/34/181176834.db2.gz RWJJAKFCADMYNQ-KRWDZBQOSA-N 0 0 324.380 3.489 50 10 DGCARN COc1cccc(C2=NN(C(C)=O)[C@H](c3ccccc3O)C2)c1 ZINC000004942339 181177162 /nfs/dbraw/zinc/17/71/62/181177162.db2.gz AKYXUIYZMIYDGR-KRWDZBQOSA-N 0 0 310.353 3.098 50 10 DGCARN CCN(CC)c1ccc(/C=C2/N=C(c3ccccc3)NC2=O)cc1 ZINC000005686329 181271895 /nfs/dbraw/zinc/27/18/95/181271895.db2.gz WGWSSESAEJNPDP-NBVRZTHBSA-N 0 0 319.408 3.450 50 10 DGCARN CCN(CC)c1ccc(/C=C2\C(=O)NC(=O)c3ccccc32)cc1 ZINC000015661953 182010317 /nfs/dbraw/zinc/01/03/17/182010317.db2.gz SPYZOALNZHAFMO-AQTBWJFISA-N 0 0 320.392 3.343 50 10 DGCARN CC1=NN(c2ccc(F)cc2)C(=O)C1=CNNc1ccccc1C ZINC000015930470 182025196 /nfs/dbraw/zinc/02/51/96/182025196.db2.gz KWHIPSBMNKGGTM-WJDWOHSUSA-N 0 0 324.359 3.357 50 10 DGCARN CC1=NN(c2ccccc2[N+](=O)[O-])C(=O)/C1=C\c1cccs1 ZINC000018193795 182098194 /nfs/dbraw/zinc/09/81/94/182098194.db2.gz NBCXHMGLHPGHAO-XFXZXTDPSA-N 0 0 313.338 3.462 50 10 DGCARN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc2c(c1)OCO2 ZINC000018212571 182098587 /nfs/dbraw/zinc/09/85/87/182098587.db2.gz WSSVPJZHZCPDFV-GDNBJRDFSA-N 0 0 321.336 3.134 50 10 DGCARN COc1cc(/C=C2/SC(=S)N(CC(C)C)C2=O)ccc1O ZINC000019891779 182161638 /nfs/dbraw/zinc/16/16/38/182161638.db2.gz ANTSEQWNMRNVBS-NTUHNPAUSA-N 0 0 323.439 3.258 50 10 DGCARN COc1ccc(N(CCC(N)=O)Cc2ccc(Cl)cc2)cc1 ZINC000022012667 182303942 /nfs/dbraw/zinc/30/39/42/182303942.db2.gz PJSUSIUAIJNOSJ-UHFFFAOYSA-N 0 0 318.804 3.231 50 10 DGCARN Cc1ccc(F)c(N=CC2C(=O)OC3(CCCCC3)OC2=O)c1 ZINC000023127168 182349234 /nfs/dbraw/zinc/34/92/34/182349234.db2.gz WVUUDADZQPGGEM-UHFFFAOYSA-N 0 0 319.332 3.190 50 10 DGCARN CN(C)c1ccc(CN(C)C(=O)c2ccc(Cl)nc2)cc1 ZINC000023744605 182367263 /nfs/dbraw/zinc/36/72/63/182367263.db2.gz HHQVYVSQNDXJKW-UHFFFAOYSA-N 0 0 303.793 3.073 50 10 DGCARN Cc1ccc(-c2cnc(SCC(=O)N3CCCC3)n2C)cc1 ZINC000024939438 182395119 /nfs/dbraw/zinc/39/51/19/182395119.db2.gz VBHXMMLKPWQJSE-UHFFFAOYSA-N 0 0 315.442 3.110 50 10 DGCARN CN(CCO)c1ccc(OC23CC4CC(CC(C4)C2)C3)cc1 ZINC000039239946 183015751 /nfs/dbraw/zinc/01/57/51/183015751.db2.gz HDTHXVLPENJYQS-UHFFFAOYSA-N 0 0 301.430 3.463 50 10 DGCARN O=C1C(=CNc2nccs2)SC(=S)N1c1ccccc1 ZINC000006062266 284779232 /nfs/dbraw/zinc/77/92/32/284779232.db2.gz OYINWAXNJUVIOW-NTMALXAHSA-N 0 0 319.436 3.461 50 10 DGCARN Cc1noc(C(C)C)c1C(=O)NCc1ccc(N(C)C)c(F)c1 ZINC000058731072 184127517 /nfs/dbraw/zinc/12/75/17/184127517.db2.gz BNCSPLLJMMVCFO-UHFFFAOYSA-N 0 0 319.380 3.242 50 10 DGCARN C[C@@H](Oc1ccccc1Cl)C(=O)NCc1ccccc1O ZINC000058440651 184119111 /nfs/dbraw/zinc/11/91/11/184119111.db2.gz DKHCKFLFLHMFDW-LLVKDONJSA-N 0 0 305.761 3.129 50 10 DGCARN Cc1n[nH]c(C)c1NC(=O)/C=C/c1ccc2c(c1)CCCN2C ZINC000061403556 184170324 /nfs/dbraw/zinc/17/03/24/184170324.db2.gz XUTLOTLCLLCVEY-VQHVLOKHSA-N 0 0 310.401 3.061 50 10 DGCARN COc1cc(/C=C2\C(=O)Nc3cc(Cl)ccc32)cc(O)c1O ZINC000062001502 184200341 /nfs/dbraw/zinc/20/03/41/184200341.db2.gz PESGHZBRPODIGP-WCIBSUBMSA-N 0 0 317.728 3.253 50 10 biogenic DGCARN CC(C)CN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000005497859 275884256 /nfs/dbraw/zinc/88/42/56/275884256.db2.gz XPYYBTGJHGPTBV-KPKJPENVSA-N 0 0 322.411 3.452 50 10 DGCARN CCOC(=O)c1sc2nc3c(cc2c1N)CO[C@](C)(CC)C3 ZINC000000524961 276305682 /nfs/dbraw/zinc/30/56/82/276305682.db2.gz OQOQNULQSFFCLL-MRXNPFEDSA-N 0 0 320.414 3.297 50 10 DGCARN CCc1cc2c(nc3n(c2=O)CC/C3=C/c2cccnc2)s1 ZINC000096759285 276685874 /nfs/dbraw/zinc/68/58/74/276685874.db2.gz AZAXHEOFNPRRAM-WQLSENKSSA-N 0 0 309.394 3.360 50 10 DGCARN CCN(CC)c1ccc(/C=C2\N=C(c3ccccc3)NC2=O)cc1 ZINC000000084426 431122092 /nfs/dbraw/zinc/12/20/92/431122092.db2.gz WGWSSESAEJNPDP-JXAWBTAJSA-N 0 0 319.408 3.450 50 10 DGCARN COc1ccc([C@H](NC(C)=O)c2ccc3cccnc3c2O)cc1 ZINC000000102609 431126024 /nfs/dbraw/zinc/12/60/24/431126024.db2.gz XZXZWEGKYGICGQ-KRWDZBQOSA-N 0 0 322.364 3.175 50 10 biogenic DGCARN C[C@@H]1Oc2ccccc2C=C1/C=C1\SC(=S)N(C)C1=O ZINC000015229513 279064631 /nfs/dbraw/zinc/06/46/31/279064631.db2.gz DRBKZYNZUMJFLP-LMRAXHDRSA-N 0 0 303.408 3.225 50 10 DGCARN COc1ccc(C2=C/C(=C/c3ccncc3)C(=O)O2)c(OC)c1 ZINC000000366909 431172864 /nfs/dbraw/zinc/17/28/64/431172864.db2.gz SEAPGRJICYQQPO-LCYFTJDESA-N 0 0 309.321 3.080 50 10 DGCARN Cc1[nH]nc(-c2ccc(O)c(O)c2O)c1Oc1ccc(F)cc1 ZINC000000390702 431175720 /nfs/dbraw/zinc/17/57/20/431175720.db2.gz QKQXNSFFWGYFEB-UHFFFAOYSA-N 0 0 316.288 3.433 50 10 DGCARN COc1ccc(C2=NN[C@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000000540264 431198558 /nfs/dbraw/zinc/19/85/58/431198558.db2.gz BEYRXDAXFPIQOD-HNNXBMFYSA-N 0 0 302.761 3.493 50 10 DGCARN COc1ccc(C2=NN(C(C)=O)[C@@H](c3ccccc3)C2)c(O)c1 ZINC000000541289 431199021 /nfs/dbraw/zinc/19/90/21/431199021.db2.gz CMLFTCSZUWSSDT-QGZVFWFLSA-N 0 0 310.353 3.098 50 10 DGCARN COc1ccc([C@H]2CC(c3ccccc3O)=NN2C(C)=O)cc1 ZINC000000547045 431199260 /nfs/dbraw/zinc/19/92/60/431199260.db2.gz XVKRRWZNNASLFP-QGZVFWFLSA-N 0 0 310.353 3.098 50 10 DGCARN Cc1c(N[C@@H](C)c2ccccc2O)c(=O)n(-c2ccccc2)n1C ZINC000000285502 431158808 /nfs/dbraw/zinc/15/88/08/431158808.db2.gz CXJGRVNUWQTPBB-ZDUSSCGKSA-N 0 0 323.396 3.363 50 10 DGCARN CC(C)CN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1=S ZINC000001181957 431215966 /nfs/dbraw/zinc/21/59/66/431215966.db2.gz QZAYGQDTFFFKQQ-GHXNOFRVSA-N 0 0 322.411 3.452 50 10 DGCARN CCCCC1(C)OC(=O)C(=Cc2ccc(OC)cc2)C(=O)O1 ZINC000002121174 431246358 /nfs/dbraw/zinc/24/63/58/431246358.db2.gz DEDFHACCNCSYHW-UHFFFAOYSA-N 0 0 304.342 3.085 50 10 DGCARN CCc1cc(=O)oc2c(C)c([O-])c(C[NH+]3CCCCC3)cc12 ZINC000002350716 431251674 /nfs/dbraw/zinc/25/16/74/431251674.db2.gz JFOXFEBHWQQLAQ-UHFFFAOYSA-N 0 0 301.386 3.355 50 10 DGCARN CCOC(=O)[C@H]1Nc2ccc(Br)cc2[C@H]2C=CC[C@H]21 ZINC000000037718 279623182 /nfs/dbraw/zinc/62/31/82/279623182.db2.gz HNUOXQDRHLEXMA-WDMOLILDSA-N 0 0 322.202 3.466 50 10 DGCARN CN(C)c1ccc(CNC(=O)c2ccc(Cl)cc2F)cc1 ZINC000007243694 431338407 /nfs/dbraw/zinc/33/84/07/431338407.db2.gz WOHBKXJMCPVSCK-UHFFFAOYSA-N 0 0 306.768 3.475 50 10 DGCARN COc1cc2c(cc1NCC(=O)NC1CC1)oc1ccccc12 ZINC000009364539 431430402 /nfs/dbraw/zinc/43/04/02/431430402.db2.gz HIONRTLQSZCQMD-UHFFFAOYSA-N 0 0 310.353 3.285 50 10 DGCARN Cc1cc(C)cc(NC(=S)NN=c2[nH]c3ccccc3[nH]2)c1 ZINC000012564005 431519581 /nfs/dbraw/zinc/51/95/81/431519581.db2.gz VEWOTJQLQJNXOP-UHFFFAOYSA-N 0 0 311.414 3.493 50 10 DGCARN CC1=NN(c2ccccc2)C(=O)/C1=C\c1cccc([N+](=O)[O-])c1 ZINC000013773756 431568859 /nfs/dbraw/zinc/56/88/59/431568859.db2.gz PYPWGJFDFKPITE-WJDWOHSUSA-N 0 0 307.309 3.401 50 10 DGCARN CN(C)c1ccc(CN(C)C(=O)NCCC2CCCC2)cc1 ZINC000031164594 431752972 /nfs/dbraw/zinc/75/29/72/431752972.db2.gz SZVIYKXDUUADPC-UHFFFAOYSA-N 0 0 303.450 3.474 50 10 DGCARN CCCCC1=NN2C(=NC(=O)/C(=C\c3ccco3)C2=N)S1 ZINC000032640974 431786210 /nfs/dbraw/zinc/78/62/10/431786210.db2.gz HQTOTHWZXYYTGN-QHDOCQFZSA-N 0 0 302.359 3.089 50 10 DGCARN O=C(NCCCSc1nccs1)N1C[C@@H]2CC=CC[C@H]2C1 ZINC000089885337 431883839 /nfs/dbraw/zinc/88/38/39/431883839.db2.gz ALDYXTZDPOZMDR-STQMWFEESA-N 0 0 323.487 3.233 50 10 DGCARN CC[C@@H]1CN(C)c2ccccc2CN1C(=O)Cc1ccc(N)cc1 ZINC000095971712 431929830 /nfs/dbraw/zinc/92/98/30/431929830.db2.gz PZTQNYRJXRNMNF-GOSISDBHSA-N 0 0 323.440 3.069 50 10 DGCARN O=C1N=C(NC2CCCC2)SC1=Cc1ccc(F)cc1F ZINC000096288897 431944160 /nfs/dbraw/zinc/94/41/60/431944160.db2.gz NECNMWKFGNKRQX-NTUHNPAUSA-N 0 0 308.353 3.467 50 10 DGCARN Cc1c(C(=O)N(C)Cc2ccccc2O)oc2c1C(=O)CCC2 ZINC000053916229 431966238 /nfs/dbraw/zinc/96/62/38/431966238.db2.gz OTSAUFINNBZANI-UHFFFAOYSA-N 0 0 313.353 3.085 50 10 DGCARN Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1 ZINC000053996535 431966984 /nfs/dbraw/zinc/96/69/84/431966984.db2.gz YMIGILDAQDURHQ-UHFFFAOYSA-N 0 0 301.821 3.244 50 10 DGCARN COc1cccc(NC=C2C(C)=NN(c3ccccc3)C2=O)c1 ZINC000100821559 431982958 /nfs/dbraw/zinc/98/29/58/431982958.db2.gz FXCMWXLFSZRSNT-SFQUDFHCSA-N 0 0 307.353 3.414 50 10 DGCARN O=C1NN=C(C(F)(F)F)C1=CNc1ccc(C(F)(F)F)cc1 ZINC000100408780 431981819 /nfs/dbraw/zinc/98/18/19/431981819.db2.gz HEZWGTIYBGODTP-VMPITWQZSA-N 0 0 323.196 3.049 50 10 DGCARN Nc1nn(-c2ccccc2)c(N)c1N=Nc1ccc2c(c1)OCO2 ZINC000252636754 432384722 /nfs/dbraw/zinc/38/47/22/432384722.db2.gz XMHTUTLCTOYCSL-UHFFFAOYSA-N 0 0 322.328 3.181 50 10 aggregator DGCARN Cc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)c(C)n1C ZINC000012466573 301035237 /nfs/dbraw/zinc/03/52/37/301035237.db2.gz VEJGJDWCYRCBLD-GDNBJRDFSA-N 0 0 317.458 3.032 50 10 DGCARN Cc1cc(/C=C2/SC(N3CCCCC3)=NC2=O)cc(C)c1O ZINC000096759409 301035524 /nfs/dbraw/zinc/03/55/24/301035524.db2.gz HQGUNIKFDMFJSQ-GXDHUFHOSA-N 0 0 316.426 3.465 50 10 DGCARN O=C(CSc1nnc2c3ccccc3[nH]c2n1)c1ccccc1 ZINC000001266339 331465974 /nfs/dbraw/zinc/46/59/74/331465974.db2.gz YMGSBRSYHIWAPI-UHFFFAOYSA-N 0 0 320.377 3.481 50 10 DGCARN Cc1n[nH]c(C)c1C=C1SC(Nc2cccc(C)c2)=NC1=O ZINC000104350427 627420927 /nfs/dbraw/zinc/42/09/27/627420927.db2.gz SVCVMRONXMVDLM-RIYZIHGNSA-N 0 0 312.398 3.417 50 10 DGCARN CN(C)c1ccc(C=Cc2nnc(-c3ccccc3O)[nH]2)cc1 ZINC000103908901 432012955 /nfs/dbraw/zinc/01/29/55/432012955.db2.gz BDUNEPAPYGLHOG-XFXZXTDPSA-N 0 0 306.369 3.414 50 10 DGCARN COc1ccc(C2=C/C(=C/c3cccnc3)C(=O)O2)c(OC)c1 ZINC000000275170 180745121 /nfs/dbraw/zinc/74/51/21/180745121.db2.gz NEXOABGLJKVTBF-JYRVWZFOSA-N 0 0 309.321 3.080 50 10 DGCARN S=C(NCc1ccccn1)Nc1ccc(Br)cc1 ZINC000000302205 180752373 /nfs/dbraw/zinc/75/23/73/180752373.db2.gz ZRZVGJVSFKCMIY-UHFFFAOYSA-N 0 0 322.231 3.331 50 10 DGCARN CCOC(=O)c1ccc(NC2(C)C(=O)c3ccccc3C2=O)cc1 ZINC000000481816 180804687 /nfs/dbraw/zinc/80/46/87/180804687.db2.gz STXJQHWOIMSLJO-UHFFFAOYSA-N 0 0 323.348 3.113 50 10 DGCARN CN(C)c1ccc([C@H]2Nc3sc4c(c3C(=O)N2)CCC4)cc1 ZINC000000523154 180812511 /nfs/dbraw/zinc/81/25/11/180812511.db2.gz HLQSCJLRSCYTCH-OAHLLOKOSA-N 0 0 313.426 3.157 50 10 DGCARN O=C1/C(=C\c2cccnc2)SC(=S)N1Cc1ccccc1 ZINC000004477986 181111872 /nfs/dbraw/zinc/11/18/72/181111872.db2.gz DXMWQZVXILYEDI-NTEUORMPSA-N 0 0 312.419 3.483 50 10 DGCARN O=C1/C(=C/c2ccccn2)SC(=S)N1Nc1ccccc1 ZINC000005093506 181203297 /nfs/dbraw/zinc/20/32/97/181203297.db2.gz PBHMVPXKXHGWCJ-RAXLEYEMSA-N 0 0 313.407 3.310 50 10 DGCARN COc1ccc(N(C)Cc2cc3ccccc3[nH]c2=O)c(OC)c1 ZINC000095973207 193468386 /nfs/dbraw/zinc/46/83/86/193468386.db2.gz QMDMAGUWRWKFME-UHFFFAOYSA-N 0 0 324.380 3.182 50 10 DGCARN Cc1ccc(C)n1-c1ccc(C(=O)NCCc2ccccn2)cc1 ZINC000012631299 181784297 /nfs/dbraw/zinc/78/42/97/181784297.db2.gz JKTRNSKKXWJBRZ-UHFFFAOYSA-N 0 0 319.408 3.462 50 10 DGCARN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(O)cc1C ZINC000022023085 182304611 /nfs/dbraw/zinc/30/46/11/182304611.db2.gz NLNKMKLVCXVDQX-WJDWOHSUSA-N 0 0 307.353 3.419 50 10 DGCARN CCC1=N[C@@H](c2cc(Br)ccc2O)N(O)C1(C)C ZINC000023115361 182348773 /nfs/dbraw/zinc/34/87/73/182348773.db2.gz SOAGDTZMWSMMTQ-GFCCVEGCSA-N 0 0 313.195 3.488 50 10 DGCARN CCOC1=NN(c2ccccc2)C(=O)C1=CNc1ccccc1 ZINC000100249974 193797946 /nfs/dbraw/zinc/79/79/46/193797946.db2.gz AWDNOLDKRXEHND-SSZFMOIBSA-N 0 0 307.353 3.379 50 10 DGCARN COC1CCN(C(=O)c2cc(C)n(-c3ccccc3)c2C)CC1 ZINC000041849944 183223003 /nfs/dbraw/zinc/22/30/03/183223003.db2.gz RYACDPARURJOPA-UHFFFAOYSA-N 0 0 312.413 3.345 50 10 DGCARN Cc1ccc(C)n1-c1ccsc1C(=O)NO[C@H]1CCCCO1 ZINC000058423733 184116197 /nfs/dbraw/zinc/11/61/97/184116197.db2.gz TYHGBNAWDZVFCM-AWEZNQCLSA-N 0 0 320.414 3.344 50 10 DGCARN Cc1ccc(O)c([C@H]2C[C@H](c3ccccc3)n3ncnc3N2)c1 ZINC000000407857 400079463 /nfs/dbraw/zinc/07/94/63/400079463.db2.gz JKWNOKNDLXZEDR-HZPDHXFCSA-N 0 0 306.369 3.438 50 10 DGCARN CN(Cc1ccccc1O)C(=O)Nc1ccc(-c2cc[nH]n2)cc1 ZINC000076020136 400627931 /nfs/dbraw/zinc/62/79/31/400627931.db2.gz KNLJXDNOVHSDMR-UHFFFAOYSA-N 0 0 322.368 3.446 50 10 DGCARN CC(=C1SC(N2CCOCC2)=NC1=O)c1ccc(Cl)cc1 ZINC000002291465 276824993 /nfs/dbraw/zinc/82/49/93/276824993.db2.gz QOOPSMQEDCXXCO-RAXLEYEMSA-N 0 0 322.817 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CCOC(=O)c1[nH]c2ccc(OC)cc2c1/N=N/N1CCCC1 ZINC000004844179 181162060 /nfs/dbraw/zinc/16/20/60/181162060.db2.gz IBRXRSDESDDMOL-VHEBQXMUSA-N 0 0 316.361 3.448 50 10 DGCARN COc1cccc([C@@H]2CC(c3cccs3)=NN2C(C)=O)c1O ZINC000004942459 181176892 /nfs/dbraw/zinc/17/68/92/181176892.db2.gz JFLKKUQCEHLWLI-ZDUSSCGKSA-N 0 0 316.382 3.160 50 10 DGCARN CCOc1ccc([C@H]2CC(c3ccccc3O)=NN2C(C)=O)cc1 ZINC000004942484 181177020 /nfs/dbraw/zinc/17/70/20/181177020.db2.gz GRQJCSLIFBXUNZ-GOSISDBHSA-N 0 0 324.380 3.489 50 10 DGCARN O=C1/C(=C/c2ccccn2)SC(=S)N1c1ccc(O)cc1 ZINC000005485158 181248440 /nfs/dbraw/zinc/24/84/40/181248440.db2.gz FPRYDQLTSCDWJM-LCYFTJDESA-N 0 0 314.391 3.193 50 10 DGCARN CC1=NN(c2ccc(C)cc2)C(=O)C1=CNCc1ccccc1 ZINC000006054283 181308847 /nfs/dbraw/zinc/30/88/47/181308847.db2.gz XDHWCJOEXBURCE-AQTBWJFISA-N 0 0 305.381 3.391 50 10 DGCARN O=C1C(=CNc2ccc(O)cc2)SC(=S)N1C1CCCC1 ZINC000009422570 181620469 /nfs/dbraw/zinc/62/04/69/181620469.db2.gz MCHSIKKOOAEPRO-UKTHLTGXSA-N 0 0 320.439 3.448 50 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307.318 3.079 50 10 DGCARN CCN1C(=O)/C(=C\C=C\c2ccc(OC)cc2)SC1=S ZINC000033678849 276145490 /nfs/dbraw/zinc/14/54/90/276145490.db2.gz AYIXBONFEYZKDO-UAWWFITHSA-N 0 0 305.424 3.473 50 10 DGCARN CCSC1=NSC2=NC(=O)/C(=C\c3ccccc3)C(=N)N12 ZINC000003862533 276394322 /nfs/dbraw/zinc/39/43/22/276394322.db2.gz FGSCSROLYISYMJ-AALLTECHSA-N 0 0 316.411 3.016 50 10 DGCARN Cc1ccc(S(=O)(=O)Nc2cc(C)c(O)c(Cl)c2)cc1 ZINC000000065380 431116014 /nfs/dbraw/zinc/11/60/14/431116014.db2.gz KXTIBZHFVPHOLT-UHFFFAOYSA-N 0 0 311.790 3.463 50 10 DGCARN CC(C)(C)C(=O)OCc1nc(-c2ccc(O)c(O)c2)cs1 ZINC000000157183 431137494 /nfs/dbraw/zinc/13/74/94/431137494.db2.gz CQLXFKNQNACMBP-UHFFFAOYSA-N 0 0 307.371 3.311 50 10 DGCARN Cc1cc(NS(=O)(=O)c2ccccc2)c(C)c(Cl)c1O ZINC000000193486 431142435 /nfs/dbraw/zinc/14/24/35/431142435.db2.gz SDSUWSPCHAFZNZ-UHFFFAOYSA-N 0 0 311.790 3.463 50 10 DGCARN C=C(C=C1SCCN1CC)C1SC(=S)N(CC)C1=O ZINC000033469532 279394987 /nfs/dbraw/zinc/39/49/87/279394987.db2.gz OSLSLOGUEYOZSX-GFULKKFKSA-N 0 0 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/nfs/dbraw/zinc/48/44/25/331484425.db2.gz NTNSIQPVVGVBPT-NDDJGDGRSA-N 0 0 319.408 3.027 50 10 DGCARN O=C(CC(C1CCC1)C1CCC1)NCc1c(O)cccc1O ZINC000952992710 662210469 /nfs/dbraw/zinc/21/04/69/662210469.db2.gz IYCZHOICCGJLEQ-UHFFFAOYSA-N 0 0 303.402 3.321 50 10 DGCARN Cc1ccc(C(=O)N2CCOc3ccc(N(C)C)cc3C2)s1 ZINC000575541681 1086956860 /nfs/dbraw/zinc/95/68/60/1086956860.db2.gz XBBRWRMCRYIHAZ-UHFFFAOYSA-N 0 0 316.426 3.157 50 10 DGCARN COc1ccccc1-n1c(C)cc(C(=O)Nc2cnn(C)c2)c1C ZINC000095474848 185373381 /nfs/dbraw/zinc/37/33/81/185373381.db2.gz YBSMVQPNGLJGDF-UHFFFAOYSA-N 0 0 324.384 3.089 50 10 DGCARN O=C1NN=C(c2ccccc2)/C1=C1\OC(c2ccccc2)=CS1 ZINC000012340731 190635459 /nfs/dbraw/zinc/63/54/59/190635459.db2.gz HZOGXUYUINVBII-SDXDJHTJSA-N 0 0 320.373 3.494 50 10 DGCARN CN(C)c1ccc(/C=C2/SC(N3CCCCC3)=NC2=O)cc1 ZINC000000111543 282280028 /nfs/dbraw/zinc/28/00/28/282280028.db2.gz LWVUAWHWEMYMOW-NTCAYCPXSA-N 0 0 315.442 3.209 50 10 DGCARN Cc1n[nH]c(C)c1C=C1SC(Nc2ccccc2C)=NC1=O ZINC000102791960 185421662 /nfs/dbraw/zinc/42/16/62/185421662.db2.gz OQZAUHJYPMKHGK-ZSOIEALJSA-N 0 0 312.398 3.417 50 10 DGCARN COc1cccc([C@H]2CC(c3ccc(Cl)cc3)=NN2)c1O ZINC000004291775 181093478 /nfs/dbraw/zinc/09/34/78/181093478.db2.gz AAUCLQIPNKMGQU-CQSZACIVSA-N 0 0 302.761 3.493 50 10 DGCARN Cc1cc2c(c(C)c1)C(=O)[C@H](c1cc(=O)c3ccccc3[nH]1)C2=O ZINC000004411962 181107966 /nfs/dbraw/zinc/10/79/66/181107966.db2.gz PBAAXFAPWOTKPL-GOSISDBHSA-N 0 0 317.344 3.308 50 10 DGCARN Cc1ccsc1/C=C1\SC(N2C[C@H](C)O[C@@H](C)C2)=NC1=O ZINC000004672586 181134902 /nfs/dbraw/zinc/13/49/02/181134902.db2.gz CXSCXXJSWFBCQD-LBPWLNMHSA-N 0 0 322.455 3.136 50 10 DGCARN O=C1N=C(NCc2ccccc2)SC1=Cc1cccc(O)c1 ZINC000005773484 181283088 /nfs/dbraw/zinc/28/30/88/181283088.db2.gz ODSUGXAMPGGJFT-XNTDXEJSSA-N 0 0 310.378 3.152 50 10 DGCARN Nc1ccc(CC(=O)N2CCC[C@@H]2Cc2cccc(F)c2)cc1 ZINC000237882768 202378448 /nfs/dbraw/zinc/37/84/48/202378448.db2.gz ZSVCIZFVEDWZHT-GOSISDBHSA-N 0 0 312.388 3.184 50 10 DGCARN 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316.426 3.397 50 10 DGCARN CC(=O)Nc1cc(Cn2cccc2)c(O)c(Cn2cccc2)c1 ZINC000000393402 180776095 /nfs/dbraw/zinc/77/60/95/180776095.db2.gz ZSDXZOUTGJXBPG-UHFFFAOYSA-N 0 0 309.369 3.050 50 10 DGCARN CCOc1ccc(/C=C2\SC(=S)N(CC)C2=O)cc1OC ZINC000002760630 180952816 /nfs/dbraw/zinc/95/28/16/180952816.db2.gz DZOKNYVRFCNNHJ-LCYFTJDESA-N 0 0 323.439 3.315 50 10 DGCARN Cc1cc2c(c(C)c1)C(=O)[C@@H](c1cc(=O)c3ccccc3[nH]1)C2=O ZINC000004385456 181105153 /nfs/dbraw/zinc/10/51/53/181105153.db2.gz PBAAXFAPWOTKPL-SFHVURJKSA-N 0 0 317.344 3.308 50 10 DGCARN CC(C)C1=NN2C(=NC(=O)/C(=C\c3cccs3)C2=N)S1 ZINC000004464036 181110956 /nfs/dbraw/zinc/11/09/56/181110956.db2.gz FJTVUQCYTKWYBK-OAOWJTDASA-N 0 0 304.400 3.023 50 10 DGCARN O=S(=O)(Nc1cccc(N2CCCC2)c1)c1ccc(F)cc1 ZINC000004618886 181130070 /nfs/dbraw/zinc/13/00/70/181130070.db2.gz XHTDUXQYGBCYQS-UHFFFAOYSA-N 0 0 320.389 3.227 50 10 DGCARN C[C@H]1CCCN(C2=NC(=O)/C(=C\c3cccc(O)c3)S2)C1 ZINC000004754850 181148323 /nfs/dbraw/zinc/14/83/23/181148323.db2.gz JMNDQHVRZLWUJG-LUHPIMIVSA-N 0 0 302.399 3.094 50 10 DGCARN COC(=O)CCCN1C(=O)S/C(=C/c2ccccc2)C1=S ZINC000005010045 181190552 /nfs/dbraw/zinc/19/05/52/181190552.db2.gz XQYONHPKTRISSC-ZRDIBKRKSA-N 0 0 321.423 3.477 50 10 DGCARN CCC[C@H]1Cc2nc3sc(C(=O)OCC)c(N)c3cc2CO1 ZINC000005324884 181229422 /nfs/dbraw/zinc/22/94/22/181229422.db2.gz CTOHTVYOJKTIIF-JTQLQIEISA-N 0 0 320.414 3.297 50 10 DGCARN COCCCN1C(=O)/C(=C\c2ccc(C)cc2)SC1=S ZINC000006190019 181318380 /nfs/dbraw/zinc/31/83/80/181318380.db2.gz LMGWBJVIIAZJMU-JLHYYAGUSA-N 0 0 307.440 3.233 50 10 DGCARN CC1=NN(c2ccc(F)cc2)C(=O)C1=CNc1ccccc1O ZINC000015930497 182025316 /nfs/dbraw/zinc/02/53/16/182025316.db2.gz LIFPSULRQAWLDN-UVTDQMKNSA-N 0 0 311.316 3.250 50 10 DGCARN CN(C)c1ccc(CN(C)C(=O)NCCc2ccccc2)cc1 ZINC000017115848 182075433 /nfs/dbraw/zinc/07/54/33/182075433.db2.gz SECZQLWPZRXQDK-UHFFFAOYSA-N 0 0 311.429 3.137 50 10 DGCARN CC(C)(C)C(=O)CSc1nnc2c3ccccc3[nH]c2n1 ZINC000018222130 182099258 /nfs/dbraw/zinc/09/92/58/182099258.db2.gz 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/nfs/dbraw/zinc/02/66/74/292026674.db2.gz KTOWABLTUGFCRB-NSHDSACASA-N 0 0 301.386 3.347 50 10 biogenic DGCARN CC(C)(C)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000004747140 275509230 /nfs/dbraw/zinc/50/92/30/275509230.db2.gz FWWDLTFRYDXUIY-UHFFFAOYSA-N 0 0 307.349 3.447 50 10 DGCARN CCOC(=O)c1sc2nc3c(cc2c1N)CO[C@H](C(C)C)C3 ZINC000000530389 276305618 /nfs/dbraw/zinc/30/56/18/276305618.db2.gz HDXHTMRMDSYHKZ-LBPRGKRZSA-N 0 0 320.414 3.153 50 10 DGCARN CC(C)N1C(=O)/C(=C\c2ccc(N(C)C)cc2)SC1=S ZINC000005049615 277575992 /nfs/dbraw/zinc/57/59/92/277575992.db2.gz QNGQLFXXPOFBDK-UKTHLTGXSA-N 0 0 306.456 3.362 50 10 DGCARN COc1cc(/C=C2\SC(=S)N(C(C)C)C2=O)ccc1O ZINC000001189282 277794894 /nfs/dbraw/zinc/79/48/94/277794894.db2.gz SYMROXXCJHLMJC-GHXNOFRVSA-N 0 0 309.412 3.010 50 10 DGCARN Cc1c(C)c(NS(=O)(=O)c2ccccc2)cc(Cl)c1O ZINC000000065413 431117441 /nfs/dbraw/zinc/11/74/41/431117441.db2.gz LEILQUVZVYXNRY-UHFFFAOYSA-N 0 0 311.790 3.463 50 10 DGCARN COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1cccc2ccccc12 ZINC000000313668 431165975 /nfs/dbraw/zinc/16/59/75/431165975.db2.gz WZVXOEVGGUGJPW-WJDWOHSUSA-N 0 0 307.349 3.142 50 10 DGCARN COc1ccc(N2CCN(c3ccc(C(C)=O)s3)CC2)cc1 ZINC000001394941 431222863 /nfs/dbraw/zinc/22/28/63/431222863.db2.gz XGRRAPBDAGINAM-UHFFFAOYSA-N 0 0 316.426 3.286 50 10 DGCARN Cc1cc(C(=O)C(=O)N(C)C)c(C)n1-c1ccc(Cl)cc1 ZINC000003131355 431285138 /nfs/dbraw/zinc/28/51/38/431285138.db2.gz CDTMGCMXWSLVGB-UHFFFAOYSA-N 0 0 304.777 3.018 50 10 DGCARN COc1ccccc1[C@H](C)[NH2+]Cc1cc([N+](=O)[O-])ccc1[O-] ZINC000071792491 431285504 /nfs/dbraw/zinc/28/55/04/431285504.db2.gz KWERDVPEYGOYRM-NSHDSACASA-N 0 0 302.330 3.160 50 10 DGCARN Cc1ccc(NC(=O)c2cn(Cc3ccc(N)cc3)cn2)c(C)c1 ZINC000071775344 431287059 /nfs/dbraw/zinc/28/70/59/431287059.db2.gz VZOUJXZSMFBLSM-UHFFFAOYSA-N 0 0 320.396 3.383 50 10 DGCARN Cc1cc(C(=O)COC(=O)C2CC2)c(C)n1-c1ccc(F)cc1 ZINC000002640783 431261773 /nfs/dbraw/zinc/26/17/73/431261773.db2.gz HKGZQNDFWJGGFR-UHFFFAOYSA-N 0 0 315.344 3.369 50 10 DGCARN CC(=O)OCC(=O)c1cc(C)n(-c2ccc(C)c(F)c2)c1C ZINC000006977557 431326671 /nfs/dbraw/zinc/32/66/71/431326671.db2.gz IURGYTDVAOBMBE-UHFFFAOYSA-N 0 0 303.333 3.287 50 10 DGCARN Cc1ccsc1/C=C1/SC(N2C[C@@H](C)O[C@@H](C)C2)=NC1=O ZINC000013496266 431556450 /nfs/dbraw/zinc/55/64/50/431556450.db2.gz CXSCXXJSWFBCQD-JAFZBNKISA-N 0 0 322.455 3.136 50 10 DGCARN Nc1c(Cl)cc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1Cl ZINC000013603362 431560888 /nfs/dbraw/zinc/56/08/88/431560888.db2.gz TZQAIIPKQXLDSR-IUCAKERBSA-N 0 0 313.184 3.255 50 10 DGCARN CCSC1=NSC2=NC(=O)/C(=C\c3cccs3)C(=N)N12 ZINC000013121980 431546560 /nfs/dbraw/zinc/54/65/60/431546560.db2.gz TUTKATCJEVNJKG-IOAGGNQZSA-N 0 0 322.440 3.078 50 10 DGCARN Cc1c(C)c2cc(Cl)c([O-])c(C[NH+]3CCCC3)c2oc1=O ZINC000020332469 431623408 /nfs/dbraw/zinc/62/34/08/431623408.db2.gz GDPIQKMVQJDGKQ-UHFFFAOYSA-N 0 0 307.777 3.365 50 10 DGCARN CCCC1=NN2C(=NC(=O)/C(=C/c3cccc(C)c3)C2=N)S1 ZINC000033286437 431812733 /nfs/dbraw/zinc/81/27/33/431812733.db2.gz LYKIFEUUBVUFKO-ZOXWBLRNSA-N 0 0 312.398 3.414 50 10 DGCARN O=C(NCCCSc1nccs1)N1C[C@@H]2CC=CC[C@@H]2C1 ZINC000089885335 431883939 /nfs/dbraw/zinc/88/39/39/431883939.db2.gz ALDYXTZDPOZMDR-BETUJISGSA-N 0 0 323.487 3.233 50 10 DGCARN CC[C@@H](NC(=O)c1cc(OC)cc(OC)c1)c1ccccc1O ZINC000089947919 431887480 /nfs/dbraw/zinc/88/74/80/431887480.db2.gz NBSFPUHAYQWXFT-MRXNPFEDSA-N 0 0 315.369 3.291 50 10 DGCARN CC(NCc1ccccc1)=C1C(C)=NN(c2ccccc2)C1=O ZINC000100135988 431980968 /nfs/dbraw/zinc/98/09/68/431980968.db2.gz RFVWYNYWLBQSJH-JXAWBTAJSA-N 0 0 305.381 3.473 50 10 DGCARN COc1cc(N(C)Cc2csc(C)n2)cc(OC)c1OC ZINC000096424547 431947196 /nfs/dbraw/zinc/94/71/96/431947196.db2.gz NFAQIYDDQZINKU-UHFFFAOYSA-N 0 0 308.403 3.114 50 10 DGCARN Cc1cc([N+](=O)[O-])ccc1NC(=O)CCSc1nccs1 ZINC000052913815 431959566 /nfs/dbraw/zinc/95/95/66/431959566.db2.gz FWXFCECVVMXULF-UHFFFAOYSA-N 0 0 323.399 3.481 50 10 DGCARN CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc2c(c1)OCO2 ZINC000100312709 431981635 /nfs/dbraw/zinc/98/16/35/431981635.db2.gz RPCALRBJAYDENZ-OQLLNIDSSA-N 0 0 306.321 3.221 50 10 DGCARN COc1ccc(C2=NN(C(C)=O)[C@H](c3cccs3)C2)c(O)c1 ZINC000253433425 432396986 /nfs/dbraw/zinc/39/69/86/432396986.db2.gz WRKNYIFADQIROU-AWEZNQCLSA-N 0 0 316.382 3.160 50 10 DGCARN O=C1N=C(NC2CCCC2)SC1=Cc1cccc([N+](=O)[O-])c1 ZINC000208250648 432638768 /nfs/dbraw/zinc/63/87/68/432638768.db2.gz XGIJKIYUNNAIFT-UKTHLTGXSA-N 0 0 317.370 3.097 50 10 DGCARN CC1=CC(c2ccccc2)=NC2=S=C(c3ccccc3)C(=O)N21 ZINC000334157883 433171975 /nfs/dbraw/zinc/17/19/75/433171975.db2.gz QZLPUWDDVOCVBP-UHFFFAOYSA-N 0 0 318.401 3.277 50 10 DGCARN Cc1ccc2c(c1)C(C)(C)[C@]1(/C=C\c3cccnc3)NC(=O)CN21 ZINC000033912396 337358533 /nfs/dbraw/zinc/35/85/33/337358533.db2.gz NTNSIQPVVGVBPT-ZTBDEIDFSA-N 0 0 319.408 3.027 50 10 DGCARN CN1C(=O)/C(=C/c2cnn(Cc3ccccc3)c2)c2ccccc21 ZINC000096919816 185391449 /nfs/dbraw/zinc/39/14/49/185391449.db2.gz PRBIFNMFJBGFFQ-WOJGMQOQSA-N 0 0 315.376 3.448 50 10 DGCARN O=C(NCCCSc1nccs1)N1C[C@H]2CCC[C@@H]2C1 ZINC000095413624 185358188 /nfs/dbraw/zinc/35/81/88/185358188.db2.gz CSVMRCMUKPUPLG-VXGBXAGGSA-N 0 0 311.476 3.067 50 10 DGCARN Cc1ccc(C)n1-c1ccc(C(=O)NC2CCC(O)CC2)cc1 ZINC000003443037 181020177 /nfs/dbraw/zinc/02/01/77/181020177.db2.gz DCOXYWUOXWMROR-UHFFFAOYSA-N 0 0 312.413 3.127 50 10 DGCARN CN(C)c1ccc([C@@H]2CC(c3ccccc3)=NC(=S)N2)cc1 ZINC000003878797 181051375 /nfs/dbraw/zinc/05/13/75/181051375.db2.gz JONMBHQOVJEWSL-KRWDZBQOSA-N 0 0 309.438 3.313 50 10 DGCARN CCCOc1ccc(C=C2SC(=S)NC2=O)cc1OCC ZINC000004093712 181072808 /nfs/dbraw/zinc/07/28/08/181072808.db2.gz HIBXQPGUMFYCLO-LCYFTJDESA-N 0 0 323.439 3.363 50 10 DGCARN CCN(CC)C(=O)C(=O)c1cc(C)n(-c2ccc(F)cc2)c1C ZINC000004054614 181067474 /nfs/dbraw/zinc/06/74/74/181067474.db2.gz AUYASTSHOKDASZ-UHFFFAOYSA-N 0 0 316.376 3.284 50 10 DGCARN Cc1ccc(/C=C2\SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)cc1 ZINC000004589585 181127823 /nfs/dbraw/zinc/12/78/23/181127823.db2.gz NWXXQLZGOPJPFQ-JRMKUJCASA-N 0 0 316.426 3.075 50 10 DGCARN O=C1S/C(=C/c2ccc(O)c(O)c2)C(=O)N1c1ccccc1 ZINC000004974101 181181974 /nfs/dbraw/zinc/18/19/74/181181974.db2.gz XHXNAYCSDZSDIZ-NTEUORMPSA-N 0 0 313.334 3.339 50 10 DGCARN COc1cccc(CN(C)Cc2nc3cc(C)ccc3[nH]2)c1O ZINC000067974448 432047627 /nfs/dbraw/zinc/04/76/27/432047627.db2.gz UYJJJTLMQOACAS-UHFFFAOYSA-N 0 0 311.385 3.218 50 10 DGCARN Cc1ccc2[nH]c(SCC(=O)c3ccc(O)c(O)c3)nc2c1 ZINC000005357066 181233696 /nfs/dbraw/zinc/23/36/96/181233696.db2.gz YQJKHELSAOXDAS-UHFFFAOYSA-N 0 0 314.366 3.258 50 10 DGCARN CCCN1C(=O)/C(=C\c2ccc(OC)cc2OC)SC1=S ZINC000005869930 181291664 /nfs/dbraw/zinc/29/16/64/181291664.db2.gz IBHFPZLMCJWCFU-MDWZMJQESA-N 0 0 323.439 3.315 50 10 DGCARN Oc1ccc(F)cc1CNc1ccccc1N1CCC(O)CC1 ZINC000187941865 200180458 /nfs/dbraw/zinc/18/04/58/200180458.db2.gz JPUIFNZFYVJAGD-UHFFFAOYSA-N 0 0 316.376 3.105 50 10 DGCARN COc1ccc(O)c(C2=NN[C@H](c3ccc(Cl)cc3)C2)c1 ZINC000006646186 181364302 /nfs/dbraw/zinc/36/43/02/181364302.db2.gz QHIOSDYSURDXJN-AWEZNQCLSA-N 0 0 302.761 3.493 50 10 DGCARN CCN1C(=O)/C(=C\C=C\c2cccc([N+](=O)[O-])c2)SC1=S ZINC000015011534 181982988 /nfs/dbraw/zinc/98/29/88/181982988.db2.gz UWQRIYAMLGNOLK-RZYXTZOYSA-N 0 0 320.395 3.372 50 10 DGCARN CCc1cc(=O)oc2c1cc(Cl)c([O-])c2C[NH+]1CCCC1 ZINC000020327878 182208607 /nfs/dbraw/zinc/20/86/07/182208607.db2.gz UFBXKTSJVCPAQD-UHFFFAOYSA-N 0 0 307.777 3.310 50 10 aggregator DGCARN Cc1ccc(CC(=O)NCc2ccc(N3CCCC3)cc2)cc1 ZINC000020488738 182223925 /nfs/dbraw/zinc/22/39/25/182223925.db2.gz NBZUFPAFZFCIJR-UHFFFAOYSA-N 0 0 308.425 3.454 50 10 DGCARN Cc1cc(CNC(=O)c2ccc(-n3c(C)ccc3C)cc2)on1 ZINC000065487884 184353085 /nfs/dbraw/zinc/35/30/85/184353085.db2.gz JQYUUOBLFAQWOP-UHFFFAOYSA-N 0 0 309.369 3.321 50 10 DGCARN Cc1nc(NC(=O)N(C)Cc2ccc(N(C)C)cc2)oc1C ZINC000065753309 184378876 /nfs/dbraw/zinc/37/88/76/184378876.db2.gz JOFDDOOWAAGWCG-UHFFFAOYSA-N 0 0 302.378 3.021 50 10 DGCARN COc1ccc(N2CCC(NC(=O)C3CCCCC3)CC2)cc1 ZINC000069415432 184512914 /nfs/dbraw/zinc/51/29/14/184512914.db2.gz TVRWMNKGXHWVBJ-UHFFFAOYSA-N 0 0 316.445 3.361 50 10 DGCARN O=c1oc2c(cc(Cl)c([O-])c2C[NH+]2CCCC2)c2c1CCC2 ZINC000020134510 285227954 /nfs/dbraw/zinc/22/79/54/285227954.db2.gz QKKLEPZJDKEPEJ-UHFFFAOYSA-N 0 0 319.788 3.237 50 10 DGCARN Oc1ccc2ccccc2c1[C@@H](c1cccnc1)N1CCOCC1 ZINC000025702033 285391129 /nfs/dbraw/zinc/39/11/29/285391129.db2.gz QYGOXPAMLAJPAB-HXUWFJFHSA-N 0 0 320.392 3.362 50 10 DGCARN CC[C@@]12OC(=N)[C@@](C#N)([C@H]1C)C(C#N)(C#N)[C@@H](c1ccccc1)O2 ZINC000005908364 400089990 /nfs/dbraw/zinc/08/99/90/400089990.db2.gz DGIUXQKRNRYSEY-AXYPVASZSA-N 0 0 320.352 3.051 50 10 DGCARN Cc1nc(N)sc1-c1csc(Nc2ccc(N)cc2)n1 ZINC000002869226 400082583 /nfs/dbraw/zinc/08/25/83/400082583.db2.gz GDMQLKIPCSWQPD-UHFFFAOYSA-N 0 0 303.416 3.483 50 10 DGCARN C[C@@H](CCc1cccc(F)c1)NC(=O)Cc1ccc(N)cc1 ZINC000170677720 400768891 /nfs/dbraw/zinc/76/88/91/400768891.db2.gz ANDGKGBQBGYVEQ-ZDUSSCGKSA-N 0 0 300.377 3.088 50 10 DGCARN COc1ccc(/C=C2/SC(N3CCCCC3)=NC2=O)cc1 ZINC000000060599 431117538 /nfs/dbraw/zinc/11/75/38/431117538.db2.gz GFGAGWQZEHNDMO-SDNWHVSQSA-N 0 0 302.399 3.151 50 10 DGCARN COc1ccccc1/C=C1/SC(N2CCCCC2)=NC1=O ZINC000000080420 431120281 /nfs/dbraw/zinc/12/02/81/431120281.db2.gz OVANXGDAIRYADW-SDNWHVSQSA-N 0 0 302.399 3.151 50 10 DGCARN O=C(Nc1cccc(N2CCCC2)c1)c1cccc([N+](=O)[O-])c1 ZINC000000472044 431190346 /nfs/dbraw/zinc/19/03/46/431190346.db2.gz WLQDEYQOYRMNLI-UHFFFAOYSA-N 0 0 311.341 3.447 50 10 DGCARN O=C1/C(=C/c2ccco2)SC(=S)N1c1ccc(O)cc1 ZINC000001002979 431210917 /nfs/dbraw/zinc/21/09/17/431210917.db2.gz LRLZBXRIABESDY-WQLSENKSSA-N 0 0 303.364 3.391 50 10 DGCARN CCCN1C(=O)/C(=C/c2ccc(O)c(OCC)c2)SC1=S ZINC000001171720 431215603 /nfs/dbraw/zinc/21/56/03/431215603.db2.gz DMSTZVRGVIAVFC-LCYFTJDESA-N 0 0 323.439 3.402 50 10 DGCARN COc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1OC ZINC000001383544 431222525 /nfs/dbraw/zinc/22/25/25/431222525.db2.gz HLSUULIHORSRIE-UHFFFAOYSA-N 0 0 318.332 3.372 50 10 DGCARN CCCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)SC1=S ZINC000002785890 431269982 /nfs/dbraw/zinc/26/99/82/431269982.db2.gz FCJCZGSWJFPWKU-LCYFTJDESA-N 0 0 323.439 3.315 50 10 DGCARN CN(C)c1ccc([C@@H]2Nc3ccccc3C(=O)N2C2CC2)cc1 ZINC000007885991 431367846 /nfs/dbraw/zinc/36/78/46/431367846.db2.gz NSWZPCWBRBQBIL-GOSISDBHSA-N 0 0 307.397 3.482 50 10 DGCARN Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)N2CCOCC2)c1 ZINC000010135022 431456959 /nfs/dbraw/zinc/45/69/59/431456959.db2.gz NLRMVSWGYYKIGG-UHFFFAOYSA-N 0 0 318.804 3.220 50 10 DGCARN COc1ccccc1C(=O)NCc1ccc(N2CCCC2)cc1 ZINC000013669893 431563056 /nfs/dbraw/zinc/56/30/56/431563056.db2.gz AAQIOZTYIQYXGJ-UHFFFAOYSA-N 0 0 310.397 3.225 50 10 DGCARN O=C1/C(=C\c2ccncc2)SC(=S)N1c1ccc(O)cc1 ZINC000004994135 280247286 /nfs/dbraw/zinc/24/72/86/280247286.db2.gz DVSAWDNNQKTKOI-UKTHLTGXSA-N 0 0 314.391 3.193 50 10 DGCARN CCN(Cc1ccc(N(C)C)cc1)S(=O)(=O)c1cccs1 ZINC000014099536 431580120 /nfs/dbraw/zinc/58/01/20/431580120.db2.gz KJCGEOUJCHJXEF-UHFFFAOYSA-N 0 0 324.471 3.025 50 10 DGCARN Cc1ccc(C2=N/C(=C/c3ccc(N(C)C)cc3)C(=O)O2)cc1 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/nfs/dbraw/zinc/50/86/48/287508648.db2.gz BMGZSTHTGOZGAB-MEJMFZKBSA-N 0 0 313.426 3.351 50 10 DGCARN O=C(Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ccco1 ZINC000004151781 274997751 /nfs/dbraw/zinc/99/77/51/274997751.db2.gz SDUHURTXQNLLDZ-UHFFFAOYSA-N 0 0 317.300 3.307 50 10 DGCARN CC(C)N1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)SC1=S ZINC000004793791 277575969 /nfs/dbraw/zinc/57/59/69/277575969.db2.gz VQHJLVXOYOBUFS-YRNVUSSQSA-N 0 0 308.384 3.204 50 10 DGCARN COc1cc(-c2ccc(O)c(O)c2)cc(=O)c2c(C)oc(C)c21 ZINC000000111986 431129065 /nfs/dbraw/zinc/12/90/65/431129065.db2.gz UAQFDYHJIVFMOZ-UHFFFAOYSA-N 0 0 312.321 3.497 50 10 biogenic DGCARN COc1ccc2ccccc2c1C=C1C(=O)OC(C)(C)OC1=O ZINC000000187012 431141727 /nfs/dbraw/zinc/14/17/27/431141727.db2.gz AREXOZYLSUSQQD-UHFFFAOYSA-N 0 0 312.321 3.068 50 10 DGCARN O=C1N=C(N2CCCC2)SC1=Cc1c[nH]nc1-c1ccccc1 ZINC000002427882 431252501 /nfs/dbraw/zinc/25/25/01/431252501.db2.gz SBRVHRFSLWSCHQ-UVTDQMKNSA-N 0 0 324.409 3.143 50 10 DGCARN Cc1cc(C)nc(N[C@@H](C)c2ccc(N3CCOCC3)cc2)n1 ZINC000071831027 431295655 /nfs/dbraw/zinc/29/56/55/431295655.db2.gz ZATUJKUMHACMQO-HNNXBMFYSA-N 0 0 312.417 3.103 50 10 DGCARN Cc1ccc(S(=O)(=O)Nc2ccc(O)c3ncccc23)cc1 ZINC000002697976 431263675 /nfs/dbraw/zinc/26/36/75/431263675.db2.gz ZWJCGLNKKPTWJA-UHFFFAOYSA-N 0 0 314.366 3.050 50 10 DGCARN CCCCN1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S ZINC000002834789 431272795 /nfs/dbraw/zinc/27/27/95/431272795.db2.gz CQVCDBKSHLZAIJ-QXMHVHEDSA-N 0 0 318.423 3.010 50 10 DGCARN Cc1cc(C=C2SC(=S)NC2=O)c(C)n1Cc1ccco1 ZINC000007155206 431336759 /nfs/dbraw/zinc/33/67/59/431336759.db2.gz XHYLSPBUSGMHIG-QPEQYQDCSA-N 0 0 318.423 3.235 50 10 DGCARN Cc1cc(/C=C2\SC(N3CCCCC3)=NC2=O)cc(C)c1O ZINC000008117814 431381264 /nfs/dbraw/zinc/38/12/64/431381264.db2.gz HQGUNIKFDMFJSQ-UVTDQMKNSA-N 0 0 316.426 3.465 50 10 DGCARN O=C1N=C(N2CCCCC2)S/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000014021230 280276806 /nfs/dbraw/zinc/27/68/06/280276806.db2.gz QCXLQOZKNKMXAK-RAXLEYEMSA-N 0 0 317.370 3.051 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/nfs/dbraw/zinc/95/86/88/400958688.db2.gz CQBXJKZZJPKBBV-UHFFFAOYSA-N 0 0 304.340 3.138 50 10 DGCARN CC(C)C1=NN2C(=NC(=O)/C(=C/c3cccs3)C2=N)S1 ZINC000033286435 277339658 /nfs/dbraw/zinc/33/96/58/277339658.db2.gz FJTVUQCYTKWYBK-KAQGHPILSA-N 0 0 304.400 3.023 50 10 DGCARN CC(C)CC1=NN2C(=NC(=O)/C(=C\c3ccccc3)C2=N)S1 ZINC000000121341 277349102 /nfs/dbraw/zinc/34/91/02/277349102.db2.gz YPMYJWIMMZZQCF-VOBDGNOHSA-N 0 0 312.398 3.352 50 10 DGCARN COc1ccc(/C=C2\SC(N3CCC(C)CC3)=NC2=O)cc1 ZINC000000039161 277399195 /nfs/dbraw/zinc/39/91/95/277399195.db2.gz VZIAMIRDCFXODP-PTNGSMBKSA-N 0 0 316.426 3.397 50 10 DGCARN CC(=O)NC1=NC(=O)/C(=C/c2c(Cl)cccc2Cl)S1 ZINC000000071277 278086485 /nfs/dbraw/zinc/08/64/85/278086485.db2.gz PJGNGQGGQWVSTJ-YHYXMXQVSA-N 0 0 315.181 3.100 50 10 DGCARN Cc1cc(O)c(/C=C2\SC(=S)N(C)C2=O)c(C)c1Cl ZINC000033314217 278735676 /nfs/dbraw/zinc/73/56/76/278735676.db2.gz GSFJGVKXBILFNU-YHYXMXQVSA-N 0 0 313.831 3.493 50 10 DGCARN COC(=O)[C@@H](C)Oc1ccc2c(c1)oc(=O)cc2-c1ccccc1 ZINC000000134449 431130855 /nfs/dbraw/zinc/13/08/55/431130855.db2.gz OXGMDUSTGDINRR-GFCCVEGCSA-N 0 0 324.332 3.400 50 10 biogenic DGCARN COc1ccc(C2=N/C(=C/c3ccc(N(C)C)cc3)C(=O)O2)cc1 ZINC000000430756 431180955 /nfs/dbraw/zinc/18/09/55/431180955.db2.gz BXPTZZGKQPJVKR-SFQUDFHCSA-N 0 0 322.364 3.106 50 10 DGCARN COc1ccc(N2CCC(NC(=O)CC(C)(C)C)CC2)cc1 ZINC000069618927 431205535 /nfs/dbraw/zinc/20/55/35/431205535.db2.gz POAUHWYMUQBFSC-UHFFFAOYSA-N 0 0 304.434 3.216 50 10 DGCARN Cc1ccc(/C=C2/SC(=S)N(c3cccnc3)C2=O)o1 ZINC000001255218 431215814 /nfs/dbraw/zinc/21/58/14/431215814.db2.gz AKWLWLXSBLWIHJ-KPKJPENVSA-N 0 0 302.380 3.389 50 10 DGCARN CCN(CC)c1ccc(/C=C2/SC(=S)N(C)C2=O)c(O)c1 ZINC000001201954 431216286 /nfs/dbraw/zinc/21/62/86/431216286.db2.gz VDSIKCVOFQEJEC-MDWZMJQESA-N 0 0 322.455 3.069 50 10 DGCARN CC(C)N1C(=O)/C(=C/c2ccc(N(C)C)cc2)SC1=S ZINC000001188382 431216367 /nfs/dbraw/zinc/21/63/67/431216367.db2.gz QNGQLFXXPOFBDK-LCYFTJDESA-N 0 0 306.456 3.362 50 10 DGCARN COc1ccc(N2CCC(NC(=O)C[C@H](C)C3CC3)CC2)cc1 ZINC000069848799 431229030 /nfs/dbraw/zinc/22/90/30/431229030.db2.gz NOJZCVQBHHLECY-AWEZNQCLSA-N 0 0 316.445 3.216 50 10 DGCARN CCCC[N@H+](C)Cc1c([O-])ccc2c3c(c(=O)oc21)CCC3 ZINC000001780053 431239850 /nfs/dbraw/zinc/23/98/50/431239850.db2.gz SLFDRGRERSTFEY-UHFFFAOYSA-N 0 0 301.386 3.219 50 10 biogenic DGCARN CCCCOC(=O)c1sc2nc3c(cc2c1N)C(=O)CCC3 ZINC000001867589 431242702 /nfs/dbraw/zinc/24/27/02/431242702.db2.gz WCJZKFZBXCGZIL-UHFFFAOYSA-N 0 0 318.398 3.354 50 10 DGCARN O=C1NC(=S)S/C1=C/c1ccc(N2CCCCC2)cc1 ZINC000003570221 431292694 /nfs/dbraw/zinc/29/26/94/431292694.db2.gz USJXAKSFVAVGIN-JLHYYAGUSA-N 0 0 304.440 3.166 50 10 DGCARN COc1cccc2c1C(=O)c1c(O)c3ccccc3c(O)c1C2=O ZINC000004026692 431298275 /nfs/dbraw/zinc/29/82/75/431298275.db2.gz ISTYHDDFNKEPGD-UHFFFAOYSA-N 0 0 320.300 3.035 50 10 biogenic DGCARN O=C(Cc1ccc(F)cc1)NCCCSc1nccs1 ZINC000071905636 431312910 /nfs/dbraw/zinc/31/29/10/431312910.db2.gz USPUFLMKRXLLSJ-UHFFFAOYSA-N 0 0 310.419 3.123 50 10 DGCARN Cc1cccc(C)c1NC(=S)NCCc1ccc(O)c(O)c1 ZINC000013637709 431561897 /nfs/dbraw/zinc/56/18/97/431561897.db2.gz SYHQGJPSSJBLEG-UHFFFAOYSA-N 0 0 316.426 3.244 50 10 DGCARN O=C1/C(=C/c2ccc(O)cc2)SC(=S)N1Cc1ccco1 ZINC000001187854 280247128 /nfs/dbraw/zinc/24/71/28/280247128.db2.gz CYCRNJNZXCZOMF-JYRVWZFOSA-N 0 0 317.391 3.387 50 10 DGCARN Cc1cc(COC(=O)c2sc3nc(C)cc(C)c3c2N)no1 ZINC000014152070 431582275 /nfs/dbraw/zinc/58/22/75/431582275.db2.gz VJAJHVYUCVTZGF-UHFFFAOYSA-N 0 0 317.370 3.149 50 10 DGCARN Cc1cn2nc(NCc3ccc(N4CCCC4)cc3)sc2n1 ZINC000029625253 431723441 /nfs/dbraw/zinc/72/34/41/431723441.db2.gz QNRJFVGUIOHKSI-UHFFFAOYSA-N 0 0 313.430 3.312 50 10 DGCARN Clc1cncc(N2CC=C(c3c[nH]c4ncccc34)CC2)n1 ZINC000043535379 431869523 /nfs/dbraw/zinc/86/95/23/431869523.db2.gz BFUZHIZVOTXEOG-UHFFFAOYSA-N 0 0 311.776 3.300 50 10 DGCARN COCc1ccccc1NC(=O)N(C)Cc1ccccc1O ZINC000047521070 431911350 /nfs/dbraw/zinc/91/13/50/431911350.db2.gz DEESYTNCLGUXNG-UHFFFAOYSA-N 0 0 300.358 3.203 50 10 DGCARN CCOc1cccc(CNc2ccccc2C(=O)OC)c1O ZINC000044836389 431877886 /nfs/dbraw/zinc/87/78/86/431877886.db2.gz UIPSYCUEMKUPOP-UHFFFAOYSA-N 0 0 301.342 3.190 50 10 DGCARN CCN(Cc1ccc(N(C)C)cc1)C(=O)/C=C\c1nccs1 ZINC000096400996 431945208 /nfs/dbraw/zinc/94/52/08/431945208.db2.gz FEPHBIKLPLWVEP-KTKRTIGZSA-N 0 0 315.442 3.271 50 10 DGCARN Cc1cc(C(=O)N[C@@H](C)CO)c(C)n1-c1ccc(C(C)C)cc1 ZINC000097204435 431964878 /nfs/dbraw/zinc/96/48/78/431964878.db2.gz YFAYXLOOEFFSHH-ZDUSSCGKSA-N 0 0 314.429 3.328 50 10 DGCARN CC1=NN(c2ccccc2)C(=O)/C1=C/c1cccc([N+](=O)[O-])c1 ZINC000100293959 431981572 /nfs/dbraw/zinc/98/15/72/431981572.db2.gz PYPWGJFDFKPITE-LFIBNONCSA-N 0 0 307.309 3.401 50 10 DGCARN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1ccccn1 ZINC000101346818 431983947 /nfs/dbraw/zinc/98/39/47/431983947.db2.gz NRJATFIOZGMZDZ-WJDWOHSUSA-N 0 0 306.369 3.417 50 10 DGCARN O=C(N[C@@H](c1ccccc1)c1cccnc1)c1cccc(O)c1O ZINC000193018603 432440166 /nfs/dbraw/zinc/44/01/66/432440166.db2.gz CVRGBRJXQNUTKL-KRWDZBQOSA-N 0 0 320.348 3.012 50 10 DGCARN Cn1cc(/C=C\C(=O)N2CCSc3ccc(Cl)cc32)cn1 ZINC000096794773 294196657 /nfs/dbraw/zinc/19/66/57/294196657.db2.gz JCRXMHNYBPGMLA-DJWKRKHSSA-N 0 0 319.817 3.226 50 10 DGCARN COc1ccc(O)c([C@@H](C)NC(=O)CCc2ccc(F)cc2)c1 ZINC000084647512 545792413 /nfs/dbraw/zinc/79/24/13/545792413.db2.gz WQQJTCOBQHUIOR-GFCCVEGCSA-N 0 0 317.360 3.350 50 10 DGCARN CO[C@H](C(=O)NCCCSc1nccs1)c1ccccc1 ZINC000079310587 185164601 /nfs/dbraw/zinc/16/46/01/185164601.db2.gz OZBJUHOBHJKNKY-ZDUSSCGKSA-N 0 0 322.455 3.129 50 10 DGCARN CCN1C(=O)/C(=C/C=C/c2cccc([N+](=O)[O-])c2)SC1=S ZINC000002916408 180970081 /nfs/dbraw/zinc/97/00/81/180970081.db2.gz UWQRIYAMLGNOLK-HOGPSILUSA-N 0 0 320.395 3.372 50 10 DGCARN CCOC(=O)COc1ccc2c(c1)oc(=O)cc2-c1ccccc1 ZINC000003892423 181052973 /nfs/dbraw/zinc/05/29/73/181052973.db2.gz PKOKMUJFGPGZJE-UHFFFAOYSA-N 0 0 324.332 3.402 50 10 biogenic DGCARN CCC1=NN2C(=NC(=O)/C(=C\c3cccc(Cl)c3)C2=N)S1 ZINC000004508610 181117533 /nfs/dbraw/zinc/11/75/33/181117533.db2.gz QBJBIODOCLORCI-VKYSFVOOSA-N 0 0 318.789 3.369 50 10 DGCARN CCN1C(=O)S/C(=C/c2ccc(N3CCCC3)cc2F)C1=O ZINC000004675718 181135374 /nfs/dbraw/zinc/13/53/74/181135374.db2.gz IVEPCZFHKKVRGW-NTEUORMPSA-N 0 0 320.389 3.482 50 10 DGCARN CCCCOc1cc(N2CCOCC2)c(OCCCC)cc1N ZINC000005114664 181204880 /nfs/dbraw/zinc/20/48/80/181204880.db2.gz YOVXTCPXRNWWRF-UHFFFAOYSA-N 0 0 322.449 3.463 50 10 DGCARN COCCCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S ZINC000005675242 181270733 /nfs/dbraw/zinc/27/07/33/181270733.db2.gz YYADCLDKFYYINK-FMIVXFBMSA-N 0 0 311.403 3.063 50 10 DGCARN CC(=O)NC1=NC(=O)/C(=C\c2ccc(C(C)(C)C)cc2)S1 ZINC000006195727 181318450 /nfs/dbraw/zinc/31/84/50/181318450.db2.gz WBUVMTOAGJADPK-UKTHLTGXSA-N 0 0 302.399 3.091 50 10 DGCARN Nc1c(Cl)cc(N2C(=O)c3ccccc3C2=O)cc1Cl ZINC000000051590 283652023 /nfs/dbraw/zinc/65/20/23/283652023.db2.gz AWRGNHYMQZGQBN-UHFFFAOYSA-N 0 0 307.136 3.376 50 10 DGCARN CC/C=C(\C)C(=O)NCc1ccc(N2CCSCC2)cc1 ZINC000195389156 201386660 /nfs/dbraw/zinc/38/66/60/201386660.db2.gz UOWNQCKHWVJDCP-LNKIKWGQSA-N 0 0 304.459 3.212 50 10 DGCARN COc1cccc([C@@H]2CC(c3ccccc3)=NN2C(C)=O)c1O ZINC000006701888 181373842 /nfs/dbraw/zinc/37/38/42/181373842.db2.gz UYPMLPVTWCFTSU-INIZCTEOSA-N 0 0 310.353 3.098 50 10 DGCARN CCc1ccccc1NC(=O)[C@@]12CC[C@@](C)(C(=O)C1=O)C2(C)C ZINC000006703729 181375284 /nfs/dbraw/zinc/37/52/84/181375284.db2.gz PSUHUWOXARNMDD-RBUKOAKNSA-N 0 0 313.397 3.152 50 10 DGCARN Cc1n[nH]c(C)c1Nc1nc(-c2ccc(O)c(O)c2)cs1 ZINC000006721520 181376923 /nfs/dbraw/zinc/37/69/23/181376923.db2.gz KEMKUVXKUOWDDE-UHFFFAOYSA-N 0 0 302.359 3.305 50 10 DGCARN C[C@@H]1CCN(C(=O)/C=C/c2cnn(C)c2)c2ccccc2S1 ZINC000024585405 182384796 /nfs/dbraw/zinc/38/47/96/182384796.db2.gz BMGZSTHTGOZGAB-SBDDDAINSA-N 0 0 313.426 3.351 50 10 DGCARN Cc1ccc(OCC(=O)NCc2ccc(N3CCCC3)cc2)cc1 ZINC000028046806 182506342 /nfs/dbraw/zinc/50/63/42/182506342.db2.gz WCYIZYGIFIVMBZ-UHFFFAOYSA-N 0 0 324.424 3.290 50 10 DGCARN C[C@H]1CCN(C(=O)/C=C/c2cnccn2)c2ccccc2S1 ZINC000040146586 183040198 /nfs/dbraw/zinc/04/01/98/183040198.db2.gz GOJILPGCUOYYPJ-YBJDMEARSA-N 0 0 311.410 3.407 50 10 DGCARN CCN(Cc1ccc(N(C)C)cc1)C(=O)/C=C/c1nccs1 ZINC000058401480 184113075 /nfs/dbraw/zinc/11/30/75/184113075.db2.gz FEPHBIKLPLWVEP-MDZDMXLPSA-N 0 0 315.442 3.271 50 10 DGCARN Cc1ccc(C)n1-c1ccc(C(=O)Nc2c[nH]ccc2=O)cc1 ZINC000058474407 184119959 /nfs/dbraw/zinc/11/99/59/184119959.db2.gz NBPGHTKOMFZFCR-UHFFFAOYSA-N 0 0 307.353 3.035 50 10 DGCARN CCCN(Cc1ccccc1O)C(=O)c1cnc2ccccc2n1 ZINC000066096708 184388582 /nfs/dbraw/zinc/38/85/82/184388582.db2.gz KNBNOENGNKTARX-UHFFFAOYSA-N 0 0 321.380 3.388 50 10 DGCARN c1csc(SCc2nc(-c3ccc4c(c3)OCO4)no2)n1 ZINC000069531070 184523214 /nfs/dbraw/zinc/52/32/14/184523214.db2.gz BHZUKODHZOSQLE-UHFFFAOYSA-N 0 0 319.367 3.214 50 10 DGCARN O=c1c2cc(Cl)ccc2nc2n1CC/C2=C/c1cccnc1 ZINC000009313963 285208807 /nfs/dbraw/zinc/20/88/07/285208807.db2.gz KOTHRODGJMDABE-WQLSENKSSA-N 0 0 309.756 3.389 50 10 DGCARN Cc1cc(C(=O)NC(C2CC2)C2CC2)c(C)n1-c1ccccn1 ZINC000073744618 400466299 /nfs/dbraw/zinc/46/62/99/400466299.db2.gz VWXVDMUQDVFTRI-UHFFFAOYSA-N 0 0 309.413 3.408 50 10 DGCARN COC(=O)C1=C(C)N(C(C)C)C(=O)/C1=C\c1cccc(Cl)c1 ZINC000000366338 277310506 /nfs/dbraw/zinc/31/05/06/277310506.db2.gz NIZGBTXKUCFKPG-ZROIWOOFSA-N 0 0 319.788 3.421 50 10 DGCARN COC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1C ZINC000000044638 431112879 /nfs/dbraw/zinc/11/28/79/431112879.db2.gz DJEZEZJHLBLOQX-UHFFFAOYSA-N 0 0 324.332 3.320 50 10 DGCARN Cc1ccc(C)c(N=CC2C(=O)OC(C)(C(C)(C)C)OC2=O)c1 ZINC000000092217 431122865 /nfs/dbraw/zinc/12/28/65/431122865.db2.gz IUCRRHRVQFVFAY-UHFFFAOYSA-N 0 0 317.385 3.462 50 10 DGCARN CCc1ccc2c(c1)[C@]1(NN=C(c3ccc(C)cc3)S1)C(=O)N2 ZINC000000133912 431129978 /nfs/dbraw/zinc/12/99/78/431129978.db2.gz KZYQYZPANJVPPY-GOSISDBHSA-N 0 0 323.421 3.361 50 10 DGCARN COc1ccccc1[C@H]1CC(c2cc(Cl)ccc2O)=NN1 ZINC000000462411 431189551 /nfs/dbraw/zinc/18/95/51/431189551.db2.gz JWFLLVHSWBGEKX-CYBMUJFWSA-N 0 0 302.761 3.493 50 10 DGCARN Cc1ccc(/C=C2\SC(N3C[C@@H](C)O[C@H](C)C3)=NC2=O)cc1 ZINC000000508195 431193654 /nfs/dbraw/zinc/19/36/54/431193654.db2.gz NWXXQLZGOPJPFQ-VPHXBNOSSA-N 0 0 316.426 3.075 50 10 DGCARN COC(CNc1ccc2noc3c2c1C(=O)c1ccccc1-3)OC ZINC000000507762 431194412 /nfs/dbraw/zinc/19/44/12/431194412.db2.gz LOURBFFRZQNQHU-UHFFFAOYSA-N 0 0 324.336 3.070 50 10 DGCARN CN(C1=NC(=O)/C(=C/c2ccccc2)S1)c1ccc(O)cc1 ZINC000000551730 431197940 /nfs/dbraw/zinc/19/79/40/431197940.db2.gz CVJQOOGDQQQDIE-PTNGSMBKSA-N 0 0 310.378 3.499 50 10 DGCARN CC(C)N1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000001189004 431216302 /nfs/dbraw/zinc/21/63/02/431216302.db2.gz LWTTXPPYGCVQRQ-SDQBBNPISA-N 0 0 307.396 3.025 50 10 DGCARN O=C1N=C(Nc2ccc(O)cc2)SC1=Cc1ccc(O)cc1 ZINC000001280954 431216737 /nfs/dbraw/zinc/21/67/37/431216737.db2.gz LVUDRWMKTHYRLN-ZROIWOOFSA-N 0 0 312.350 3.180 50 10 DGCARN CCOc1cc(/C=C2\SC(=S)N(CC)C2=O)ccc1O ZINC000001197443 431217001 /nfs/dbraw/zinc/21/70/01/431217001.db2.gz PRELBYJLRULZOV-WQLSENKSSA-N 0 0 309.412 3.012 50 10 DGCARN CCCc1cc(=O)oc2c(C)c([O-])c(C[NH+]3CCCC3)cc12 ZINC000001267317 431217945 /nfs/dbraw/zinc/21/79/45/431217945.db2.gz DHYVBRGSZGIXHK-UHFFFAOYSA-N 0 0 301.386 3.355 50 10 DGCARN CC[NH+](CC)Cc1c(C)cc2oc(=O)c3c(c2c1[O-])CCC3 ZINC000005235486 431309154 /nfs/dbraw/zinc/30/91/54/431309154.db2.gz YRZSVQICQKLSFQ-UHFFFAOYSA-N 0 0 301.386 3.138 50 10 DGCARN COc1ccc(N2CCC(NC(=O)c3ccccc3)CC2)cc1 ZINC000071924430 431318760 /nfs/dbraw/zinc/31/87/60/431318760.db2.gz KEUBJVMEHFNOIU-UHFFFAOYSA-N 0 0 310.397 3.094 50 10 DGCARN Cc1ccc(/C=C2\SC(=S)N(c3cccnc3)C2=O)o1 ZINC000009444687 431433597 /nfs/dbraw/zinc/43/35/97/431433597.db2.gz AKWLWLXSBLWIHJ-GHXNOFRVSA-N 0 0 302.380 3.389 50 10 DGCARN COc1cccc(/C=C2\C(=O)N(c3ccccc3)N=C2C)c1O ZINC000013517235 431556902 /nfs/dbraw/zinc/55/69/02/431556902.db2.gz GCWMEIGAYZAGAU-PTNGSMBKSA-N 0 0 308.337 3.207 50 10 DGCARN CCn1c(C)cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)c1C ZINC000013470590 431557107 /nfs/dbraw/zinc/55/71/07/431557107.db2.gz SILODKDSVLUJMH-BOPFTXTBSA-N 0 0 323.396 3.218 50 10 DGCARN COc1ccc([C@H]2CC(c3ccc(O)cc3)=NN2C(C)=O)cc1 ZINC000013560428 431557177 /nfs/dbraw/zinc/55/71/77/431557177.db2.gz DBHNGALCTKSHMU-GOSISDBHSA-N 0 0 310.353 3.098 50 10 DGCARN Cc1cc(Br)c2c(c1O)C(=O)c1ccccc1C2=O ZINC000227156795 280307127 /nfs/dbraw/zinc/30/71/27/280307127.db2.gz UJEWHDJEZDSXGJ-UHFFFAOYSA-N 0 0 317.138 3.239 50 10 DGCARN CCN1c2ccccc2O/C1=C/C=C1\SC(=S)N(C)C1=O ZINC000033922292 431817037 /nfs/dbraw/zinc/81/70/37/431817037.db2.gz PCSYXWHVLXYKLH-QRBCZBMESA-N 0 0 318.423 3.121 50 10 DGCARN O=C1N=C(N2CCCCC2)S/C1=C/c1csc([N+](=O)[O-])c1 ZINC000053105682 431960774 /nfs/dbraw/zinc/96/07/74/431960774.db2.gz QJVFKGGLVJBOSP-UXBLZVDNSA-N 0 0 323.399 3.113 50 10 DGCARN c1ccc2c(c1)ncnc2NCc1ccc(N2CCOCC2)cc1 ZINC000053583222 431964058 /nfs/dbraw/zinc/96/40/58/431964058.db2.gz IAGMZWVYFMKEMQ-UHFFFAOYSA-N 0 0 320.396 3.079 50 10 DGCARN COCc1noc(-c2ccc(OC)c(-n3c(C)ccc3C)c2)n1 ZINC000097230515 431966385 /nfs/dbraw/zinc/96/63/85/431966385.db2.gz AHYHXQRIUDSJOS-UHFFFAOYSA-N 0 0 313.357 3.299 50 10 DGCARN O=C1NN=C(C(F)(F)F)C1=CNc1ccc(C(F)(F)F)cc1 ZINC000100329344 431981591 /nfs/dbraw/zinc/98/15/91/431981591.db2.gz HEZWGTIYBGODTP-YVMONPNESA-N 0 0 323.196 3.049 50 10 DGCARN Cn1c(-c2ccc(O)c(O)c2)cs/c1=N\c1cccc(O)c1 ZINC000101712980 431988200 /nfs/dbraw/zinc/98/82/00/431988200.db2.gz VUUHWNFWUYWBLB-MSUUIHNZSA-N 0 0 314.366 3.103 50 10 DGCARN CC1(C)c2ccccc2N2CCC(=O)N[C@@]21/C=C/c1cccnc1 ZINC000000031981 332601304 /nfs/dbraw/zinc/60/13/04/332601304.db2.gz KCMDCTVPBIDKAE-BQYDLMEBSA-N 0 0 319.408 3.109 50 10 DGCARN Cc1ccc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)o1 ZINC000004592027 500967657 /nfs/dbraw/zinc/96/76/57/500967657.db2.gz WZGQQPFHUKBFPE-OQLLNIDSSA-N 0 0 311.297 3.302 50 10 DGCARN C[C@@H](Sc1nccs1)C(=O)NCCc1ccc(F)cc1 ZINC000048874351 526006975 /nfs/dbraw/zinc/00/69/75/526006975.db2.gz FDUGVXQREIETTM-SNVBAGLBSA-N 0 0 310.419 3.122 50 10 DGCARN COc1ccc(N2CCN(C(=O)CCC3CCCC3)CC2)cc1 ZINC000000618360 536679638 /nfs/dbraw/zinc/67/96/38/536679638.db2.gz IGUUGYDKZSBHLJ-UHFFFAOYSA-N 0 0 316.445 3.314 50 10 DGCARN Cc1nc(C(F)(F)F)ccc1C(=O)NCc1ccccc1O ZINC000084028744 545781990 /nfs/dbraw/zinc/78/19/90/545781990.db2.gz IUQAJWWABJLNLA-UHFFFAOYSA-N 0 0 310.275 3.044 50 10 DGCARN Cc1ccc(N2NC(=O)/C(=C/C=C/c3ccccc3)C2=O)cc1C ZINC000016671095 658464134 /nfs/dbraw/zinc/46/41/34/658464134.db2.gz KYKPWDBYAFAJCY-CVCOPPNTSA-N 0 0 318.376 3.321 50 10 DGCARN O=C(NCCCSc1nccs1)N1C[C@@H]2CCC[C@@H]2C1 ZINC000095413623 185358231 /nfs/dbraw/zinc/35/82/31/185358231.db2.gz CSVMRCMUKPUPLG-TXEJJXNPSA-N 0 0 311.476 3.067 50 10 DGCARN CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\c1ccccc1 ZINC000103749751 432012673 /nfs/dbraw/zinc/01/26/73/432012673.db2.gz JZHMNEGCPJKWHA-WJDWOHSUSA-N 0 0 307.309 3.401 50 10 DGCARN CCc1nnc(CN(C)c2ccc(-c3nccs3)cc2)o1 ZINC000408523494 229627606 /nfs/dbraw/zinc/62/76/06/229627606.db2.gz KMEFOTBLVRQFHE-UHFFFAOYSA-N 0 0 300.387 3.392 50 10 DGCARN C[C@@H]1CCCN(C2=NC(=O)/C(=C/c3cccc(O)c3)S2)C1 ZINC000000550429 180819740 /nfs/dbraw/zinc/81/97/40/180819740.db2.gz JMNDQHVRZLWUJG-RLIURORJSA-N 0 0 302.399 3.094 50 10 DGCARN Oc1ccc(Br)cc1[C@H]1CC(c2ccoc2)=NN1 ZINC000004275486 181090918 /nfs/dbraw/zinc/09/09/18/181090918.db2.gz BUHIIUIJIQSQID-GFCCVEGCSA-N 0 0 307.147 3.186 50 10 DGCARN NS(=O)(=O)c1ccc(NN=C2C=CC(=O)C(Cl)=C2)cc1 ZINC000004603519 181129126 /nfs/dbraw/zinc/12/91/26/181129126.db2.gz CNOMOEITTQLGJX-FOCLMDBBSA-N 0 0 311.750 3.108 50 10 DGCARN Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)cc2C)c(C)c1 ZINC000004735798 181144734 /nfs/dbraw/zinc/14/47/34/181144734.db2.gz JOLQVCSACHHEIT-UHFFFAOYSA-N 0 0 305.399 3.427 50 10 DGCARN CN1C(=O)/C(=C\c2ccc(OC(F)F)cc2)SC1=S ZINC000004919433 181173157 /nfs/dbraw/zinc/17/31/57/181173157.db2.gz PARGYFRAUPQJOJ-RMKNXTFCSA-N 0 0 301.339 3.119 50 10 DGCARN CCN1C(=O)C(=CNCc2ccccc2Cl)SC1=S ZINC000005967882 181302451 /nfs/dbraw/zinc/30/24/51/181302451.db2.gz SLPNBABXOQJPCP-FLIBITNWSA-N 0 0 312.847 3.151 50 10 DGCARN Cc1cc(C(=O)CSc2nc[nH]n2)c(C)n1-c1ccccc1 ZINC000006365834 181334505 /nfs/dbraw/zinc/33/45/05/181334505.db2.gz ILWHBYXLWGEGSG-UHFFFAOYSA-N 0 0 312.398 3.187 50 10 DGCARN COc1cccc(C=C2SC(NC3CCCC3)=NC2=O)c1 ZINC000020987373 182256669 /nfs/dbraw/zinc/25/66/69/182256669.db2.gz MCJZLQQBWKXIAC-UVTDQMKNSA-N 0 0 302.399 3.198 50 10 DGCARN O=C(Cc1ccccc1F)NCc1ccc(N2CC=CC2)cc1 ZINC000101236077 193809462 /nfs/dbraw/zinc/80/94/62/193809462.db2.gz BODHJUCYBXDZNV-UHFFFAOYSA-N 0 0 310.372 3.061 50 10 DGCARN CN(Cc1ccccc1O)C(=O)Cc1cn(C)c2ccccc12 ZINC000065475746 184351789 /nfs/dbraw/zinc/35/17/89/184351789.db2.gz MZTKURPKUOCZJS-UHFFFAOYSA-N 0 0 308.381 3.085 50 10 DGCARN O=C(Nc1cn[nH]c1)N(Cc1ccccc1O)C1CCCCC1 ZINC000065515347 184358034 /nfs/dbraw/zinc/35/80/34/184358034.db2.gz TTWHIUKGXRIAMK-UHFFFAOYSA-N 0 0 314.389 3.482 50 10 DGCARN COc1ccccc1N1CC[C@H](Sc2nccs2)C1=O ZINC000121814027 195352747 /nfs/dbraw/zinc/35/27/47/195352747.db2.gz QWQDMTGHCYTDMT-LBPRGKRZSA-N 0 0 306.412 3.049 50 10 DGCARN COc1ccc(N2CCN(C(=O)c3cc(C)cc(C)c3)CC2)cc1 ZINC000000496704 134438772 /nfs/dbraw/zinc/43/87/72/134438772.db2.gz OZQHWOADWWTDRK-UHFFFAOYSA-N 0 0 324.424 3.274 50 10 DGCARN O=c1oc2c(ccc([O-])c2C[NH+]2CCCCC2)c2c1CCCC2 ZINC000000116755 296534784 /nfs/dbraw/zinc/53/47/84/296534784.db2.gz DCHFPDPBVJROEJ-UHFFFAOYSA-N 0 0 313.397 3.363 50 10 biogenic DGCARN CN(Cc1ccccc1O)C(=O)Nc1cnn(-c2ccccc2)c1 ZINC000076020610 400627740 /nfs/dbraw/zinc/62/77/40/400627740.db2.gz OHXNDHBOSLPFTD-UHFFFAOYSA-N 0 0 322.368 3.242 50 10 DGCARN Cc1[nH]nc(C(C)C)c1C(=O)NCc1ccc(N(C)C)c(C)c1 ZINC000153737131 400688742 /nfs/dbraw/zinc/68/87/42/400688742.db2.gz AJZKICKZDZUYLP-UHFFFAOYSA-N 0 0 314.433 3.146 50 10 DGCARN COc1cc2c(cc1NCC1(CO)COC1)oc1ccccc12 ZINC000079094717 400846610 /nfs/dbraw/zinc/84/66/10/400846610.db2.gz MBBXDTIWQWNNHC-UHFFFAOYSA-N 0 0 313.353 3.015 50 10 DGCARN CN1C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)SC1=S ZINC000004973997 277005832 /nfs/dbraw/zinc/00/58/32/277005832.db2.gz COHSHASOWICZRH-WEVVVXLNSA-N 0 0 314.775 3.079 50 10 DGCARN COc1cccc2cc(/C=C3/SC(=S)N(C)C3=O)oc21 ZINC000096935923 277464796 /nfs/dbraw/zinc/46/47/96/277464796.db2.gz RTGYHARSJYLWFS-YRNVUSSQSA-N 0 0 305.380 3.272 50 10 DGCARN CC1CCN(C2=NC(=O)/C(=C/c3cccc(O)c3)S2)CC1 ZINC000000083874 431122391 /nfs/dbraw/zinc/12/23/91/431122391.db2.gz UHHOLXFLPFNTAH-UVTDQMKNSA-N 0 0 302.399 3.094 50 10 DGCARN CN(C)c1ccc([C@H]2C[C@H](c3ccccc3)Nc3ncnn32)cc1 ZINC000000117716 431128095 /nfs/dbraw/zinc/12/80/95/431128095.db2.gz RWOOVKSVZABWRU-QZTJIDSGSA-N 0 0 319.412 3.490 50 10 DGCARN Cc1ccc(-c2ccc(C=C3C(=O)OC(C)(C)OC3=O)o2)cc1 ZINC000000181219 431142860 /nfs/dbraw/zinc/14/28/60/431142860.db2.gz YIFJEIOPTBNBBW-UHFFFAOYSA-N 0 0 312.321 3.475 50 10 DGCARN CN(C)c1ccc(/C=C2\N=C(c3ccccc3F)OC2=O)cc1 ZINC000000187736 431142029 /nfs/dbraw/zinc/14/20/29/431142029.db2.gz OAVASASBCWSVKV-WJDWOHSUSA-N 0 0 310.328 3.236 50 10 DGCARN COc1ccc(CN[C@H](c2nnc(C)[nH]2)c2ccccc2)cc1C ZINC000069168904 431166856 /nfs/dbraw/zinc/16/68/56/431166856.db2.gz CHUSGCWCPMNTSU-SFHVURJKSA-N 0 0 322.412 3.309 50 10 DGCARN COc1ccc(N2CCC(NC(=O)NCC(C)(C)C)CC2)cc1 ZINC000069596083 431201792 /nfs/dbraw/zinc/20/17/92/431201792.db2.gz WRHXAEAYGPDYRL-UHFFFAOYSA-N 0 0 319.449 3.009 50 10 DGCARN C[C@H]1C[C@H]1C(=O)NC1CCN(c2ccc(OC(F)F)cc2)CC1 ZINC000069459376 431189237 /nfs/dbraw/zinc/18/92/37/431189237.db2.gz FTEIHNWPLKHLCX-XHDPSFHLSA-N 0 0 324.371 3.029 50 10 DGCARN CN(C)c1ccc(/C=C2/OC(=O)c3cc([N+](=O)[O-])ccc32)cc1 ZINC000000480634 431191325 /nfs/dbraw/zinc/19/13/25/431191325.db2.gz VJFQTJXSPJJPKG-CXUHLZMHSA-N 0 0 310.309 3.329 50 10 DGCARN Cc1cc(S(=O)(=O)Nc2cc(C)c(O)c(C)c2)c(C)s1 ZINC000001075477 431214603 /nfs/dbraw/zinc/21/46/03/431214603.db2.gz IWORMWOSTFKLJS-UHFFFAOYSA-N 0 0 311.428 3.488 50 10 DGCARN O=C1/C(=C\c2ccccc2F)SC(=S)N1C[C@H]1CCCO1 ZINC000001220259 431217257 /nfs/dbraw/zinc/21/72/57/431217257.db2.gz SPZIUJWGHLTEIQ-KAQJVSAMSA-N 0 0 323.414 3.206 50 10 DGCARN COc1ccc(N2CCC(NC(=O)C[C@@H](C)C3CC3)CC2)cc1 ZINC000069848801 431229861 /nfs/dbraw/zinc/22/98/61/431229861.db2.gz NOJZCVQBHHLECY-CQSZACIVSA-N 0 0 316.445 3.216 50 10 DGCARN O=[N+]([O-])c1cnc(Sc2n[nH]c(-c3cccs3)n2)s1 ZINC000002147563 431246393 /nfs/dbraw/zinc/24/63/93/431246393.db2.gz JPKIXQYTMUWIFM-UHFFFAOYSA-N 0 0 311.373 3.049 50 10 DGCARN O=C1/C(=C/c2cccs2)SC(=S)N1C[C@H]1CCCO1 ZINC000002230148 431249922 /nfs/dbraw/zinc/24/99/22/431249922.db2.gz YTSZOJKTVYQDKG-MDXIRLPMSA-N 0 0 311.453 3.128 50 10 DGCARN Cc1cc(C)cc(NC(=S)NCCc2ccc(O)c(O)c2)c1 ZINC000003265560 431290694 /nfs/dbraw/zinc/29/06/94/431290694.db2.gz UBAAENDOIGCWLK-UHFFFAOYSA-N 0 0 316.426 3.244 50 10 DGCARN COc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1 ZINC000003547535 431293937 /nfs/dbraw/zinc/29/39/37/431293937.db2.gz VXHDTDQPJXAFBC-KPKJPENVSA-N 0 0 322.408 3.057 50 10 DGCARN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1cccn1C ZINC000008747663 431412527 /nfs/dbraw/zinc/41/25/27/431412527.db2.gz IMDXFQRTWYSIQQ-UHFFFAOYSA-N 0 0 311.429 3.288 50 10 DGCARN O=C1NC(=S)S/C1=C\c1csc(-c2ccccc2)n1 ZINC000009602319 431439499 /nfs/dbraw/zinc/43/94/99/431439499.db2.gz YQWJIZLABBVFMF-POHAHGRESA-N 0 0 304.421 3.299 50 10 DGCARN Cc1ccccc1OCC(=O)NCc1ccc(N2CCCC2)cc1 ZINC000010113468 431453741 /nfs/dbraw/zinc/45/37/41/431453741.db2.gz OIABOOGVIGHKLQ-UHFFFAOYSA-N 0 0 324.424 3.290 50 10 DGCARN CCc1ccc(/C=C2\SC(=S)N(CCOC)C2=O)s1 ZINC000015010780 431601523 /nfs/dbraw/zinc/60/15/23/431601523.db2.gz VKGJWSCZYDHNQT-FLIBITNWSA-N 0 0 313.469 3.158 50 10 DGCARN COc1ccccc1NC(=O)c1cc2ccccc2c(N)c1O ZINC000030834331 431747157 /nfs/dbraw/zinc/74/71/57/431747157.db2.gz MNUVMVRTQKRCTG-UHFFFAOYSA-N 0 0 308.337 3.389 50 10 DGCARN CCOc1cccc(CNc2ccc(C(=O)OC)cc2)c1O ZINC000044836397 431878026 /nfs/dbraw/zinc/87/80/26/431878026.db2.gz SMUQWZHADKQHSU-UHFFFAOYSA-N 0 0 301.342 3.190 50 10 DGCARN O=C(NCCCSc1nccs1)N1C[C@H]2CC=CC[C@@H]2C1 ZINC000089885336 431883789 /nfs/dbraw/zinc/88/37/89/431883789.db2.gz ALDYXTZDPOZMDR-CHWSQXEVSA-N 0 0 323.487 3.233 50 10 DGCARN O=C(CSc1nccs1)NC12CC3CC(CC(C3)C1)C2 ZINC000047238776 431907217 /nfs/dbraw/zinc/90/72/17/431907217.db2.gz TUSTUSRWJBUGGX-UHFFFAOYSA-N 0 0 308.472 3.320 50 10 DGCARN COCCCNC(=O)Nc1c(C)cc(Br)cc1C ZINC000048466607 431926768 /nfs/dbraw/zinc/92/67/68/431926768.db2.gz PHLSYEVGOMVCLU-UHFFFAOYSA-N 0 0 315.211 3.224 50 10 DGCARN COc1cc(C2=NN(C(C)=O)[C@H](c3ccccc3)C2)ccc1O ZINC000095945882 431927493 /nfs/dbraw/zinc/92/74/93/431927493.db2.gz KLTDIGPOGIZQFI-INIZCTEOSA-N 0 0 310.353 3.098 50 10 DGCARN Cc1cc(C(=O)N(C)[C@H](C)CO)c(C)n1-c1cc(C)cc(C)c1 ZINC000095979636 431930622 /nfs/dbraw/zinc/93/06/22/431930622.db2.gz NHYCWPBDMZRKJW-OAHLLOKOSA-N 0 0 314.429 3.164 50 10 DGCARN C[C@H](Sc1nccs1)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000048874342 431933778 /nfs/dbraw/zinc/93/37/78/431933778.db2.gz YWOUGYPUVQNYMV-QMMMGPOBSA-N 0 0 309.372 3.171 50 10 DGCARN Cc1cc(=O)[nH]c2c(N=Nc3ccc(Cl)cc3)c(N)nn21 ZINC000253531808 432398417 /nfs/dbraw/zinc/39/84/17/432398417.db2.gz VYMIKQJFVABPJD-UHFFFAOYSA-N 0 0 302.725 3.394 50 10 DGCARN Cc1nn(C)c(C)c1/C=C\C(=O)N1CCSc2ccccc21 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DGCARN Cc1ocnc1C(=O)NCc1ccc(N2CCC[C@H](C)C2)cc1 ZINC000097637994 431972277 /nfs/dbraw/zinc/97/22/77/431972277.db2.gz NTGMERIMLSVDOQ-ZDUSSCGKSA-N 0 0 313.401 3.149 50 10 DGCARN COc1cccc([C@H]2CC(c3ccccc3O)=NN2C(C)=O)c1 ZINC000097105093 431960720 /nfs/dbraw/zinc/96/07/20/431960720.db2.gz HSXAFCMVCMYZJO-QGZVFWFLSA-N 0 0 310.353 3.098 50 10 DGCARN CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc([N+](=O)[O-])cc1 ZINC000100037431 431980608 /nfs/dbraw/zinc/98/06/08/431980608.db2.gz PPHQWNUDYSYGAC-LFIBNONCSA-N 0 0 307.309 3.401 50 10 DGCARN COc1ccc(N2CCN(Cc3ccc(F)cc3F)CC2)cc1 ZINC000055544003 431983358 /nfs/dbraw/zinc/98/33/58/431983358.db2.gz UMSBUPGLAIKFDD-UHFFFAOYSA-N 0 0 318.367 3.296 50 10 DGCARN CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000100147616 431981127 /nfs/dbraw/zinc/98/11/27/431981127.db2.gz IYFMADQFWYYKGK-NXVVXOECSA-N 0 0 323.308 3.287 50 10 DGCARN O=C1NN=C(C(F)(F)F)C1=CNc1cccc(C(F)(F)F)c1 ZINC000100408760 431981798 /nfs/dbraw/zinc/98/17/98/431981798.db2.gz XZROVUWDELEQKG-VMPITWQZSA-N 0 0 323.196 3.049 50 10 DGCARN CN(C)C(=O)CCCSc1ncc(-c2ccccc2)n1C ZINC000191719918 432295076 /nfs/dbraw/zinc/29/50/76/432295076.db2.gz GVRQDKAUDRXHLU-UHFFFAOYSA-N 0 0 303.431 3.048 50 10 DGCARN CN1c2ccccc2C(C)(C)C1=CC=C1SC(=S)NC1=O ZINC000004579627 290320797 /nfs/dbraw/zinc/32/07/97/290320797.db2.gz GRXBURXHFVDQEI-JMVBYTIWSA-N 0 0 316.451 3.330 50 10 DGCARN Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(O)cc2)c1C ZINC000001052719 301180870 /nfs/dbraw/zinc/18/08/70/301180870.db2.gz XNUJROILWFEOKB-UHFFFAOYSA-N 0 0 305.399 3.427 50 10 DGCARN Cc1ccc(C(C)C)c(O)c1C1(O)C(=O)c2ccccc2C1=O ZINC000011920665 301539626 /nfs/dbraw/zinc/53/96/26/301539626.db2.gz XRNSMTMFLNNOKG-UHFFFAOYSA-N 0 0 310.349 3.091 50 10 DGCARN Cc1ccc(C(=O)NCc2ccc(N3CCOCC3)cc2)c(C)c1 ZINC000054285106 331771378 /nfs/dbraw/zinc/77/13/78/331771378.db2.gz NYLCFXNFOXUQMY-UHFFFAOYSA-N 0 0 324.424 3.070 50 10 DGCARN CC(=O)N[C@H](c1cccc(F)c1)c1ccc2cccnc2c1O ZINC000022108605 655601684 /nfs/dbraw/zinc/60/16/84/655601684.db2.gz HMOAULYPJNEQMW-MRXNPFEDSA-N 0 0 310.328 3.305 50 10 DGCARN CC(=O)N[C@@H](c1ccco1)c1cc(Cl)c2cccnc2c1O ZINC000000087256 658237180 /nfs/dbraw/zinc/23/71/80/658237180.db2.gz DQTIFNBWFWGMEC-CQSZACIVSA-N 0 0 316.744 3.412 50 10 DGCARN Nc1ccc(CC(=O)N2CCC(OCC3CCCC3)CC2)cc1 ZINC000162084753 197542481 /nfs/dbraw/zinc/54/24/81/197542481.db2.gz HDHZXPKAHQRLQH-UHFFFAOYSA-N 0 0 316.445 3.009 50 10 DGCARN CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000001174901 180848728 /nfs/dbraw/zinc/84/87/28/180848728.db2.gz NUVUSJFIBYRKLR-GHXNOFRVSA-N 0 0 307.396 3.027 50 10 DGCARN CCCCC1=NN2C(=NC(=O)/C(=C\c3ccccc3)C2=N)S1 ZINC000004170608 181081867 /nfs/dbraw/zinc/08/18/67/181081867.db2.gz IWLXXRFLQOCLTH-JHGHXDSISA-N 0 0 312.398 3.496 50 10 DGCARN Cc1ccccc1C1=N/C(=C\c2ccc(N(C)C)cc2)C(=O)O1 ZINC000004696546 181138390 /nfs/dbraw/zinc/13/83/90/181138390.db2.gz AAYQMMAZEMDYGI-ATVHPVEESA-N 0 0 306.365 3.406 50 10 DGCARN CCCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S ZINC000004955222 181179077 /nfs/dbraw/zinc/17/90/77/181179077.db2.gz ZDZQOOOEQVIBQX-MDWZMJQESA-N 0 0 321.423 3.417 50 10 DGCARN CCN1C(=O)/C(=C\c2coc3ccccc3c2=O)SC1=S ZINC000005471710 181247613 /nfs/dbraw/zinc/24/76/13/181247613.db2.gz VAUGFLQWBHLWAJ-KPKJPENVSA-N 0 0 317.391 3.014 50 10 DGCARN CC(=O)NC1=NC(=O)/C(=C\c2ccc(Cl)c(Cl)c2)S1 ZINC000006195693 181318608 /nfs/dbraw/zinc/31/86/08/181318608.db2.gz AMDLSARQEFZWIX-BJMVGYQFSA-N 0 0 315.181 3.100 50 10 DGCARN COc1ccccc1C=C1SC(NC2CCCC2)=NC1=O ZINC000006584014 181356741 /nfs/dbraw/zinc/35/67/41/181356741.db2.gz HZXKPQWULCOVLA-GXDHUFHOSA-N 0 0 302.399 3.198 50 10 DGCARN CCC(=O)N1N=C(c2ccc(OC)cc2)C[C@H]1c1ccccc1O ZINC000006590530 181358517 /nfs/dbraw/zinc/35/85/17/181358517.db2.gz LBOVWPLMBQLZRQ-KRWDZBQOSA-N 0 0 324.380 3.489 50 10 DGCARN Cc1cccc(NC(=O)[C@@]23CC[C@@](C)(C(=O)C2=O)C3(C)C)c1C ZINC000006704015 181375225 /nfs/dbraw/zinc/37/52/25/181375225.db2.gz ZWDPIAYAFAOSOD-RBUKOAKNSA-N 0 0 313.397 3.206 50 10 DGCARN O=C(CSc1cnc2ccccc2n1)c1ccc(O)c(O)c1 ZINC000334162676 257262641 /nfs/dbraw/zinc/26/26/41/257262641.db2.gz FCTUOJFJMGJNFX-UHFFFAOYSA-N 0 0 312.350 3.016 50 10 DGCARN COc1ccc(N2CCN(Cc3ccc(Cl)nc3)CC2)cc1 ZINC000052525169 134766253 /nfs/dbraw/zinc/76/62/53/134766253.db2.gz NFHUSYOGRUGFAV-UHFFFAOYSA-N 0 0 317.820 3.066 50 10 DGCARN Nc1ccc(CC(=O)N2CCC[C@H]2CCc2ccccc2)cc1 ZINC000225469896 400956464 /nfs/dbraw/zinc/95/64/64/400956464.db2.gz BFBIGWRJPPGSNU-IBGZPJMESA-N 0 0 308.425 3.435 50 10 DGCARN COc1ccc(/C=C2/SC(N3CCC(C)CC3)=NC2=O)cc1 ZINC000015162309 286267307 /nfs/dbraw/zinc/26/73/07/286267307.db2.gz VZIAMIRDCFXODP-RVDMUPIBSA-N 0 0 316.426 3.397 50 10 DGCARN CN(C)c1ccc(/C=C/c2nc3ccccc3c(=O)n2C)cc1 ZINC000004543582 276881408 /nfs/dbraw/zinc/88/14/08/276881408.db2.gz XJSYUCVBXVNESQ-JLHYYAGUSA-N 0 0 305.381 3.170 50 10 DGCARN Cc1ccc([N-]S(=O)(=O)c2c3nsnc3ccc2C)cc1 ZINC000000087430 431121524 /nfs/dbraw/zinc/12/15/24/431121524.db2.gz HCHHWKIDOQUWSZ-UHFFFAOYSA-N 0 0 319.411 3.109 50 10 DGCARN COc1ccc([C@@H](NC(C)=O)c2ccc3cccnc3c2O)cc1 ZINC000000102615 431124886 /nfs/dbraw/zinc/12/48/86/431124886.db2.gz XZXZWEGKYGICGQ-QGZVFWFLSA-N 0 0 322.364 3.175 50 10 biogenic DGCARN CN(C)c1ccc([C@@H]2C[C@H](c3ccccc3)Nc3ncnn32)cc1 ZINC000000117719 431129139 /nfs/dbraw/zinc/12/91/39/431129139.db2.gz RWOOVKSVZABWRU-MSOLQXFVSA-N 0 0 319.412 3.490 50 10 DGCARN COc1ccc(N2CCN(C(=O)c3sccc3C)CC2)cc1 ZINC000000372393 431173224 /nfs/dbraw/zinc/17/32/24/431173224.db2.gz NTCMHNCEGHZZRE-UHFFFAOYSA-N 0 0 316.426 3.028 50 10 DGCARN O=c1[nH]c(CSc2nccs2)nc2c3ccccc3oc21 ZINC000069452458 431187218 /nfs/dbraw/zinc/18/72/18/431187218.db2.gz CGJWJDGPGBBHIM-UHFFFAOYSA-N 0 0 315.379 3.418 50 10 DGCARN COc1ccc(N2CCN(C(=O)c3ccc(C)cc3C)CC2)cc1 ZINC000000514554 431197462 /nfs/dbraw/zinc/19/74/62/431197462.db2.gz NMEVFBVBVAZCOX-UHFFFAOYSA-N 0 0 324.424 3.274 50 10 DGCARN C[C@H]1CCCN(C2=NC(=O)/C(=C/c3cccc(O)c3)S2)C1 ZINC000000550427 431200499 /nfs/dbraw/zinc/20/04/99/431200499.db2.gz JMNDQHVRZLWUJG-HOXUKUGESA-N 0 0 302.399 3.094 50 10 DGCARN CCN1C(=O)S/C(=C\c2ccc(N3CCCC3)c(F)c2)C1=O ZINC000001132633 431216916 /nfs/dbraw/zinc/21/69/16/431216916.db2.gz ABBSYEVTZRYOEH-UVTDQMKNSA-N 0 0 320.389 3.482 50 10 DGCARN COc1ccc(N2CCC(NC(=O)c3ccccc3C)CC2)cc1 ZINC000069740892 431217738 /nfs/dbraw/zinc/21/77/38/431217738.db2.gz GCLOHPJMFXBITP-UHFFFAOYSA-N 0 0 324.424 3.402 50 10 DGCARN CCN1C(=O)C(=Cc2c[nH]nc2-c2ccccc2)SC1=S ZINC000002112492 431244387 /nfs/dbraw/zinc/24/43/87/431244387.db2.gz JLYWYKFDUSBXOI-WQLSENKSSA-N 0 0 315.423 3.298 50 10 DGCARN Cc1cc(CNC(=O)NC(C)C)c(C)n1-c1ccc(F)cc1 ZINC000009228730 431426376 /nfs/dbraw/zinc/42/63/76/431426376.db2.gz NAYLGKLNVHKNOP-UHFFFAOYSA-N 0 0 303.381 3.441 50 10 DGCARN Cc1cccc(OCC(=O)NCc2ccc(N(C)C)cc2)c1C ZINC000008171244 431384894 /nfs/dbraw/zinc/38/48/94/431384894.db2.gz YUCLKRXLQZVNGO-UHFFFAOYSA-N 0 0 312.413 3.065 50 10 DGCARN CCN(Cc1ccc(N(C)C)cc1)C(=O)Nc1cc(C)on1 ZINC000008710665 431405627 /nfs/dbraw/zinc/40/56/27/431405627.db2.gz UUYCECZJYZSTAS-UHFFFAOYSA-N 0 0 302.378 3.103 50 10 DGCARN COc1ccccc1-n1c(C)cc(CNC(=O)NC(C)C)c1C ZINC000009228904 431427835 /nfs/dbraw/zinc/42/78/35/431427835.db2.gz QKLGALIQDVETHK-UHFFFAOYSA-N 0 0 315.417 3.310 50 10 DGCARN COc1ccc([C@@H]2CC(c3cc(C)ccc3O)=NN2)c(OC)c1 ZINC000011867830 431485316 /nfs/dbraw/zinc/48/53/16/431485316.db2.gz QVZIMKQMRDQGLE-HNNXBMFYSA-N 0 0 312.369 3.157 50 10 DGCARN COCCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S ZINC000012417909 431505862 /nfs/dbraw/zinc/50/58/62/431505862.db2.gz WOKYEAQTOMJICJ-MWEMGACCSA-N 0 0 319.451 3.481 50 10 DGCARN O=C1N=C(N2CCCCCC2)S/C1=C\c1ccccc1O ZINC000013547672 431555973 /nfs/dbraw/zinc/55/59/73/431555973.db2.gz DHDPQLHDIHKBLD-KAMYIIQDSA-N 0 0 302.399 3.239 50 10 DGCARN CCOc1ccccc1/C=C1\SC(N2CCCC2)=NC1=O ZINC000013512372 431557759 /nfs/dbraw/zinc/55/77/59/431557759.db2.gz FLLWWRPBAOPGAL-KAMYIIQDSA-N 0 0 302.399 3.151 50 10 DGCARN O=C(Cc1cccs1)NCc1ccc(N2CCCC2)cc1 ZINC000028336886 431705584 /nfs/dbraw/zinc/70/55/84/431705584.db2.gz SNERFCWCGMFURX-UHFFFAOYSA-N 0 0 300.427 3.207 50 10 DGCARN CN(C)c1ccc(C=Cc2cc(C(F)(F)F)nc(=O)[nH]2)cc1 ZINC000033481139 431814945 /nfs/dbraw/zinc/81/49/45/431814945.db2.gz BXUXTHMBDVRIMH-UTCJRWHESA-N 0 0 309.291 3.437 50 10 DGCARN COCCN(Cc1ccccc1F)Cc1c(O)cccc1OC ZINC000055042463 431975042 /nfs/dbraw/zinc/97/50/42/431975042.db2.gz QEULJDBSBWSPGO-UHFFFAOYSA-N 0 0 319.376 3.189 50 10 DGCARN Cc1ccc(C)n1-c1ccsc1C(=O)Nc1nncs1 ZINC000048797393 431932303 /nfs/dbraw/zinc/93/23/03/431932303.db2.gz ZMVBBVLMSFERPE-UHFFFAOYSA-N 0 0 304.400 3.259 50 10 DGCARN Cc1cc(C(=S)N2CCOCC2)c(C)n1-c1ccccc1F ZINC000096194002 431941795 /nfs/dbraw/zinc/94/17/95/431941795.db2.gz JFBWSABXGYBPBC-UHFFFAOYSA-N 0 0 318.417 3.241 50 10 DGCARN COc1ccc(C)cc1/C=C1/SC(N2CCCCC2)=NC1=O ZINC000096403135 431945545 /nfs/dbraw/zinc/94/55/45/431945545.db2.gz DGLIPNUHWZIAEZ-RVDMUPIBSA-N 0 0 316.426 3.460 50 10 DGCARN C[C@H]1CCN(C(=O)/C=C\c2cnn(C)c2)c2ccccc2S1 ZINC000096794755 431956045 /nfs/dbraw/zinc/95/60/45/431956045.db2.gz BMGZSTHTGOZGAB-WSROAFLRSA-N 0 0 313.426 3.351 50 10 DGCARN Cc1[nH]c2ccccc2c1C(=O)C(=O)N(C)Cc1ccccc1O ZINC000053916095 431965719 /nfs/dbraw/zinc/96/57/19/431965719.db2.gz JEENJMCELCSSCP-UHFFFAOYSA-N 0 0 322.364 3.023 50 10 DGCARN [N-]=[N+]=NCC(=O)N[C@H](CC(=O)c1ccccc1)c1ccccc1 ZINC000100704936 431982538 /nfs/dbraw/zinc/98/25/38/431982538.db2.gz HOUCHLUMANFKIH-OAHLLOKOSA-N 0 0 308.341 3.427 50 10 DGCARN CC[C@H]1CN(C)c2ccccc2CN1C(=O)Cc1ccc(N)cc1 ZINC000095971713 281158713 /nfs/dbraw/zinc/15/87/13/281158713.db2.gz PZTQNYRJXRNMNF-SFHVURJKSA-N 0 0 323.440 3.069 50 10 DGCARN C[C@@H](O)CCN(Cc1cccs1)c1ccc2c(c1)OCCO2 ZINC000241126101 432815911 /nfs/dbraw/zinc/81/59/11/432815911.db2.gz JJNUYGYEQXGPDJ-CYBMUJFWSA-N 0 0 319.426 3.297 50 10 DGCARN COc1ccc(C2=NN[C@@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000000540263 331463648 /nfs/dbraw/zinc/46/36/48/331463648.db2.gz BEYRXDAXFPIQOD-OAHLLOKOSA-N 0 0 302.761 3.493 50 10 DGCARN Cc1nc2ccc(C(=O)N(C)Cc3ccccc3O)cc2nc1C ZINC000042116677 331690396 /nfs/dbraw/zinc/69/03/96/331690396.db2.gz YPRFHNYAAVSASV-UHFFFAOYSA-N 0 0 321.380 3.224 50 10 DGCARN C[C@@H](C(=O)Nc1c(-c2ccccn2)nc2ccccn21)C1CC1 ZINC000267560817 524243440 /nfs/dbraw/zinc/24/34/40/524243440.db2.gz KCTJQNLWEVJSQR-GFCCVEGCSA-N 0 0 306.369 3.381 50 10 DGCARN CCOc1cccc(/C=C2/SC(=S)N(CC)C2=O)c1OC ZINC000097990445 656003631 /nfs/dbraw/zinc/00/36/31/656003631.db2.gz JBWBZWNBAJEXMA-FMIVXFBMSA-N 0 0 323.439 3.315 50 10 DGCARN CC[C@H](C)S(=O)(=O)N(Cc1ccco1)Cc1ccccc1O ZINC000095432875 185363709 /nfs/dbraw/zinc/36/37/09/185363709.db2.gz KQKORWIMIAZBHO-ZDUSSCGKSA-N 0 0 323.414 3.116 50 10 DGCARN O=C1/C(=C/[C@@H]2CC=CCC2)SC(=S)N1C[C@@H]1CCCO1 ZINC000004187390 181083213 /nfs/dbraw/zinc/08/32/13/181083213.db2.gz RMUGCXRQFPCRGN-YFNPVVSBSA-N 0 0 309.456 3.266 50 10 DGCARN O=[N+]([O-])c1ccccc1NNC(=S)Nc1ccc(F)cc1 ZINC000004656900 181133008 /nfs/dbraw/zinc/13/30/08/181133008.db2.gz YUDVWRZDDMMMDD-UHFFFAOYSA-N 0 0 306.322 3.047 50 10 DGCARN O=C1/C(=C\c2ccco2)SC(=S)N1c1cccc(O)c1 ZINC000005375967 181235734 /nfs/dbraw/zinc/23/57/34/181235734.db2.gz FIAJZDDIBJHGBF-XYOKQWHBSA-N 0 0 303.364 3.391 50 10 DGCARN CC(C)CN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)SC1=S ZINC000005497866 181250101 /nfs/dbraw/zinc/25/01/01/181250101.db2.gz QZAYGQDTFFFKQQ-KPKJPENVSA-N 0 0 322.411 3.452 50 10 DGCARN Nc1ccc(CC(=O)N2CCC[C@H]2Cc2cccc(F)c2)cc1 ZINC000237883978 202379675 /nfs/dbraw/zinc/37/96/75/202379675.db2.gz ZSVCIZFVEDWZHT-SFHVURJKSA-N 0 0 312.388 3.184 50 10 DGCARN Cc1cc(NC(=O)N(C)Cc2ccc(N3CCCC3)cc2)no1 ZINC000008165904 181532092 /nfs/dbraw/zinc/53/20/92/181532092.db2.gz ZAAMZJFOFQNTLY-UHFFFAOYSA-N 0 0 314.389 3.247 50 10 DGCARN CC1=NNC(=O)/C1=C\c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1 ZINC000016661684 182056666 /nfs/dbraw/zinc/05/66/66/182056666.db2.gz XKLLZIVCZOZFFL-JYRVWZFOSA-N 0 0 311.297 3.052 50 10 DGCARN C[NH+](C)Cc1c2c(C(=O)c3cccs3)coc2ccc1[O-] ZINC000019638099 182134572 /nfs/dbraw/zinc/13/45/72/182134572.db2.gz PGSBCVFHBPAEHA-UHFFFAOYSA-N 0 0 301.367 3.493 50 10 DGCARN Cc1ccc(/C=C2\SC(=S)N(CN3CCCC3)C2=O)cc1 ZINC000020506507 182226101 /nfs/dbraw/zinc/22/61/01/182226101.db2.gz NGJMSJWTHLBAHC-UVTDQMKNSA-N 0 0 318.467 3.250 50 10 DGCARN O=C1OC2(CCCCC2)OC(=O)C1=CNc1ccc(F)c(F)c1 ZINC000000215720 296402456 /nfs/dbraw/zinc/40/24/56/296402456.db2.gz LNZXHVNOZDJDEO-UHFFFAOYSA-N 0 0 323.295 3.021 50 10 DGCARN CCN1C(=O)/C(=C/C=C/c2ccc(OC)cc2)SC1=S ZINC000005597961 256519394 /nfs/dbraw/zinc/51/93/94/256519394.db2.gz AYIXBONFEYZKDO-XFYQWYMDSA-N 0 0 305.424 3.473 50 10 DGCARN CCCCN1C(=O)/C(=C/C=C2\SCCN2C)SC1=S ZINC000019806009 257268998 /nfs/dbraw/zinc/26/89/98/257268998.db2.gz LKHOSQNUTJPPBI-IEESQIRDSA-N 0 0 314.501 3.051 50 10 DGCARN CCc1ccc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000007642938 134485014 /nfs/dbraw/zinc/48/50/14/134485014.db2.gz YLWCBVNTENGISP-UHFFFAOYSA-N 0 0 324.424 3.220 50 10 DGCARN CCOC(=O)c1oc2cc(Cl)c([O-])c(C[NH+](C)C)c2c1C ZINC000022780120 400205010 /nfs/dbraw/zinc/20/50/10/400205010.db2.gz XIPNLBWQVWSYOX-UHFFFAOYSA-N 0 0 311.765 3.339 50 10 DGCARN C[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccccc2O)N3)C1 ZINC000004525644 296763372 /nfs/dbraw/zinc/76/33/72/296763372.db2.gz PEZPYQZHRLQPHO-PSLIRLAXSA-N 0 0 314.410 3.433 50 10 DGCARN Cc1c([O-])c(C[NH+]2CCCC2)cc2c3c(c(=O)oc12)CCCC3 ZINC000004077435 274665632 /nfs/dbraw/zinc/66/56/32/274665632.db2.gz HHJYZGFVBHQGOK-UHFFFAOYSA-N 0 0 313.397 3.282 50 10 DGCARN CCN1c2ccccc2S/C1=C1\SC(=S)N(C)C1=O ZINC000033326422 276255262 /nfs/dbraw/zinc/25/52/62/276255262.db2.gz GBCXHZYPYAJUAM-BENRWUELSA-N 0 0 308.453 3.278 50 10 DGCARN COc1ccc2c(c1)c(Cl)c1ccc([N+](=O)[O-])cc1[n+]2[O-] ZINC000044126203 277994011 /nfs/dbraw/zinc/99/40/11/277994011.db2.gz DLMUSXCLSAVFGJ-UHFFFAOYSA-N 0 0 304.689 3.197 50 10 DGCARN CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\N(C)c1ccc(O)cc1 ZINC000095470933 278510967 /nfs/dbraw/zinc/51/09/67/278510967.db2.gz MENRRTDKNRWGMP-PDGQHHTCSA-N 0 0 321.380 3.443 50 10 DGCARN CC(C)CC1=NN2C(=NC(=O)/C(=C\c3cccs3)C2=N)S1 ZINC000000121357 431128012 /nfs/dbraw/zinc/12/80/12/431128012.db2.gz UGADEAMSDZPWDL-IYTUHVGOSA-N 0 0 318.427 3.413 50 10 DGCARN CC[NH+](CC)Cc1c([O-])c(Cl)cc2c3c(c(=O)oc21)CCC3 ZINC000020135138 279136282 /nfs/dbraw/zinc/13/62/82/279136282.db2.gz WHSIJRGPMOMCCX-UHFFFAOYSA-N 0 0 321.804 3.483 50 10 DGCARN COc1cccc(C2=N/C(=C\c3ccc(N(C)C)cc3)C(=O)O2)c1 ZINC000000176374 431138274 /nfs/dbraw/zinc/13/82/74/431138274.db2.gz RLBRMSLPHMHLMC-BOPFTXTBSA-N 0 0 322.364 3.106 50 10 DGCARN Cc1oc2c(c1C(=O)NC1CCCC1)C(=O)c1ccccc1C2=O ZINC000002700667 279273755 /nfs/dbraw/zinc/27/37/55/279273755.db2.gz UDCYKPMXTCBPCZ-UHFFFAOYSA-N 0 0 323.348 3.036 50 10 DGCARN C[C@@H]1C[C@@H]1C(=O)NC1CCN(c2ccc(OC(F)F)cc2)CC1 ZINC000069459368 431188962 /nfs/dbraw/zinc/18/89/62/431188962.db2.gz FTEIHNWPLKHLCX-ABAIWWIYSA-N 0 0 324.371 3.029 50 10 DGCARN COc1ccc(N2CCC(NC(=O)c3cccs3)CC2)cc1 ZINC000069567189 431200265 /nfs/dbraw/zinc/20/02/65/431200265.db2.gz KGPRKMMHKVECMI-UHFFFAOYSA-N 0 0 316.426 3.156 50 10 DGCARN Cc1ccc(C)c(S(=O)(=O)Nc2ccc(O)c(Cl)c2)c1 ZINC000000239840 431151002 /nfs/dbraw/zinc/15/10/02/431151002.db2.gz NTAMVMMNVKFDKO-UHFFFAOYSA-N 0 0 311.790 3.463 50 10 DGCARN CCOc1cccc(/C=C2\SC(=S)N(CC)C2=O)c1O ZINC000001083091 431214496 /nfs/dbraw/zinc/21/44/96/431214496.db2.gz NXFKWGQWWICYFA-FLIBITNWSA-N 0 0 309.412 3.012 50 10 DGCARN COc1ccc(/C=C2\SC(=S)N(C(C)C)C2=O)c(OC)c1 ZINC000001123998 431217143 /nfs/dbraw/zinc/21/71/43/431217143.db2.gz XEEMLNSWNBNJMK-QPEQYQDCSA-N 0 0 323.439 3.313 50 10 DGCARN Cc1ccccc1N=CC1C(=O)OC2(CCCCC2)OC1=O ZINC000002310210 431247424 /nfs/dbraw/zinc/24/74/24/431247424.db2.gz ZCTBEUVSZBQGDJ-UHFFFAOYSA-N 0 0 301.342 3.051 50 10 DGCARN CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1ccccc1Cl)C(=O)C2=O ZINC000002666495 431264502 /nfs/dbraw/zinc/26/45/02/431264502.db2.gz FQRYPWPKUXICNA-SJORKVTESA-N 0 0 319.788 3.243 50 10 DGCARN CN(C)c1ccc(CN(C)C(=O)c2cc(Cl)ccn2)cc1 ZINC000008401052 431396959 /nfs/dbraw/zinc/39/69/59/431396959.db2.gz IMBRLKIYDHMDLJ-UHFFFAOYSA-N 0 0 303.793 3.073 50 10 DGCARN COc1ccc([C@@H]2CC(c3ccc(O)cc3)=NN2C(C)=O)cc1 ZINC000013560427 431556538 /nfs/dbraw/zinc/55/65/38/431556538.db2.gz DBHNGALCTKSHMU-SFHVURJKSA-N 0 0 310.353 3.098 50 10 DGCARN O=C1/C(=C/c2ccccc2F)SC(=S)N1C[C@H]1CCCO1 ZINC000013739496 431570397 /nfs/dbraw/zinc/57/03/97/431570397.db2.gz SPZIUJWGHLTEIQ-JYVXZMADSA-N 0 0 323.414 3.206 50 10 DGCARN O=C1NC(=O)/C(=C/c2ccc(N3CCCC3)cc2)c2ccccc21 ZINC000031644244 280278107 /nfs/dbraw/zinc/27/81/07/280278107.db2.gz FQPCNLIOZJSTTO-QGOAFFKASA-N 0 0 318.376 3.097 50 10 DGCARN O=C1NC(=S)S/C1=C\c1ccc(F)c(Br)c1 ZINC000016384250 280281626 /nfs/dbraw/zinc/28/16/26/280281626.db2.gz PZBCKNQSIWJKIE-YWEYNIOJSA-N 0 0 318.192 3.077 50 10 DGCARN Cc1cc(Br)c2c(c1N)C(=O)c1ccccc1C2=O ZINC000003845294 280306991 /nfs/dbraw/zinc/30/69/91/280306991.db2.gz VIQMJMDPUIBXQO-UHFFFAOYSA-N 0 0 316.154 3.115 50 10 DGCARN CN1C(=O)/C(=C\c2cnn(Cc3ccccc3)c2)c2ccccc21 ZINC000014245193 431587544 /nfs/dbraw/zinc/58/75/44/431587544.db2.gz PRBIFNMFJBGFFQ-WQRHYEAKSA-N 0 0 315.376 3.448 50 10 DGCARN Cc1cc2oc(=O)c(C)c(C)c2c([O-])c1C[NH+]1CCCCC1 ZINC000020412195 431627344 /nfs/dbraw/zinc/62/73/44/431627344.db2.gz XBLZFNIQMSHTJA-UHFFFAOYSA-N 0 0 301.386 3.410 50 10 biogenic DGCARN COc1ccc2c(c1)CCCN2CCC(=O)Nc1ccccc1 ZINC000022200173 431634340 /nfs/dbraw/zinc/63/43/40/431634340.db2.gz YHMLNHGWFATKTF-UHFFFAOYSA-N 0 0 310.397 3.477 50 10 DGCARN COCc1ccc(C(=O)NCc2ccc(N3CCCC3)cc2)cc1 ZINC000028328921 431704863 /nfs/dbraw/zinc/70/48/63/431704863.db2.gz FCJAAYBTKMRTLJ-UHFFFAOYSA-N 0 0 324.424 3.363 50 10 DGCARN O=C1c2ccccc2C(=O)C1(c1ccccc1)N1CCSCC1 ZINC000030836022 431746425 /nfs/dbraw/zinc/74/64/25/431746425.db2.gz XESYBVIFQWJDAD-UHFFFAOYSA-N 0 0 323.417 3.010 50 10 DGCARN CCOC(=O)N1CCN(Cc2cc(C(C)C)c(C)cc2O)CC1 ZINC000028940819 431714576 /nfs/dbraw/zinc/71/45/76/431714576.db2.gz GKYSPZBISAEWLF-UHFFFAOYSA-N 0 0 320.433 3.098 50 10 DGCARN CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccccc3)c2C)C1=O ZINC000033308118 431812831 /nfs/dbraw/zinc/81/28/31/431812831.db2.gz MSAXXISAUSUAFZ-LFIBNONCSA-N 0 0 309.369 3.007 50 10 DGCARN CN(C)c1ccc(CNC(=O)Nc2cc(F)ccc2F)cc1 ZINC000053984432 431966635 /nfs/dbraw/zinc/96/66/35/431966635.db2.gz PTZCQDLYJYTTSX-UHFFFAOYSA-N 0 0 305.328 3.353 50 10 DGCARN COC[C@H]1CCCN1C(=O)c1cc(C)n(-c2ccccc2)c1C ZINC000216070446 432647167 /nfs/dbraw/zinc/64/71/67/432647167.db2.gz FLWYUYDUYXJBGO-QGZVFWFLSA-N 0 0 312.413 3.345 50 10 DGCARN Cc1ccc(/C=C\S(=O)(=O)Nc2ccc(O)cc2F)cc1 ZINC000222243163 432672089 /nfs/dbraw/zinc/67/20/89/432672089.db2.gz LPXKLAJTHUQIKG-HJWRWDBZSA-N 0 0 307.346 3.252 50 10 DGCARN Cc1cccc(C)c1N1C(=O)CN(Cc2ccccc2)C1=S ZINC000000216408 301970624 /nfs/dbraw/zinc/97/06/24/301970624.db2.gz QTRBHZZRTDCGRT-UHFFFAOYSA-N 0 0 310.422 3.437 50 10 DGCARN [O-]c1c(F)cc(C[NH2+]CCCSc2nccs2)cc1F ZINC000084044538 545782998 /nfs/dbraw/zinc/78/29/98/545782998.db2.gz DKHRVTKUTLLKSS-UHFFFAOYSA-N 0 0 316.398 3.399 50 10 DGCARN COc1ccc(N(Cc2ccccc2)Cc2nccc(N)n2)cc1 ZINC000135170195 618048079 /nfs/dbraw/zinc/04/80/79/618048079.db2.gz SHFRZTQQBRQLGJ-UHFFFAOYSA-N 0 0 320.396 3.274 50 10 DGCARN Cc1c(N[C@H](C)c2cc(F)ccc2O)cnn1[C@@H]1CCOC1 ZINC000585086974 1094983174 /nfs/dbraw/zinc/98/31/74/1094983174.db2.gz BMUDOBDDYOWXKP-ZWNOBZJWSA-N 0 0 305.353 3.171 50 10 DGCARN CC(C)(C)n1cc(C(=O)NCCCSc2nccs2)cn1 ZINC000079310584 185164506 /nfs/dbraw/zinc/16/45/06/185164506.db2.gz HQGBQWCBXSIODZ-UHFFFAOYSA-N 0 0 324.475 3.007 50 10 DGCARN COc1ccccc1/C=C1\SC(N2CCC[C@@H](C)C2)=NC1=O ZINC000000100732 180692372 /nfs/dbraw/zinc/69/23/72/180692372.db2.gz RWWQYNMURUGQMZ-DYTQJMLRSA-N 0 0 316.426 3.397 50 10 DGCARN COC(=O)c1[nH]c2ccccc2c1/C=C1/C(=O)Nc2ccccc21 ZINC000001402214 180861821 /nfs/dbraw/zinc/86/18/21/180861821.db2.gz BVSAPTRTFYFFOR-GXDHUFHOSA-N 0 0 318.332 3.447 50 10 DGCARN COc1ccc2c3ccc(O[C@@H](C)C(C)=O)cc3oc(=O)c2c1 ZINC000004747357 181147554 /nfs/dbraw/zinc/14/75/54/181147554.db2.gz ICGXEWJKAOHEOE-NSHDSACASA-N 0 0 312.321 3.311 50 10 biogenic DGCARN CCCCNC1=NC(=O)C(=Cc2ccc(OC)c(OC)c2)S1 ZINC000004784156 181151656 /nfs/dbraw/zinc/15/16/56/181151656.db2.gz CJCXMNSCIMOHOV-GXDHUFHOSA-N 0 0 320.414 3.064 50 10 DGCARN CCCCN1C(=O)/C(=C\c2ccc(O)c(OC)c2)SC1=S ZINC000004832896 181158621 /nfs/dbraw/zinc/15/86/21/181158621.db2.gz XDKURLITBMUJBQ-UKTHLTGXSA-N 0 0 323.439 3.402 50 10 DGCARN COCCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S ZINC000004823903 181157260 /nfs/dbraw/zinc/15/72/60/181157260.db2.gz YYADCLDKFYYINK-XFXZXTDPSA-N 0 0 311.403 3.063 50 10 DGCARN COc1ccc(C2=C/C(=C\c3ccc4c(c3)OCO4)C(=O)O2)cc1 ZINC000005073014 181201109 /nfs/dbraw/zinc/20/11/09/181201109.db2.gz UPTQXKGPMPXULW-RIYZIHGNSA-N 0 0 322.316 3.405 50 10 DGCARN CCC(CC)C1=NN2C(=NC(=O)/C(=C\c3ccco3)C2=N)S1 ZINC000005528872 181253888 /nfs/dbraw/zinc/25/38/88/181253888.db2.gz CDHQJKOFBGKDBS-KRLNTZMLSA-N 0 0 316.386 3.335 50 10 DGCARN Cc1ccc(C=C2SC(Nc3ccc(O)cc3)=NC2=O)o1 ZINC000006267604 181324403 /nfs/dbraw/zinc/32/44/03/181324403.db2.gz UHWNSCRBEPDEQI-MDWZMJQESA-N 0 0 300.339 3.376 50 10 DGCARN COc1ccccc1/C=C1/SC(N2CCC(C)CC2)=NC1=O ZINC000012464674 181765513 /nfs/dbraw/zinc/76/55/13/181765513.db2.gz RZTGIMMUYNYDOO-RVDMUPIBSA-N 0 0 316.426 3.397 50 10 DGCARN COc1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1 ZINC000012436793 181761667 /nfs/dbraw/zinc/76/16/67/181761667.db2.gz GFGAGWQZEHNDMO-KAMYIIQDSA-N 0 0 302.399 3.151 50 10 DGCARN CCOc1cccc(/C=C2\SC(=S)N(CC)C2=O)c1OC ZINC000012755231 181793511 /nfs/dbraw/zinc/79/35/11/181793511.db2.gz JBWBZWNBAJEXMA-XFXZXTDPSA-N 0 0 323.439 3.315 50 10 DGCARN CCOc1ccc(/C=C2\SC(=S)N(C)C2=O)c(OCC)c1 ZINC000013784943 181896252 /nfs/dbraw/zinc/89/62/52/181896252.db2.gz NTFMRGVELQQDFQ-JYRVWZFOSA-N 0 0 323.439 3.315 50 10 DGCARN CC1=NN(c2ccc(F)cc2)C(=O)C1=CNc1ccc(O)cc1 ZINC000015930675 182025417 /nfs/dbraw/zinc/02/54/17/182025417.db2.gz HQZYBFGGOJSYIE-YBEGLDIGSA-N 0 0 311.316 3.250 50 10 DGCARN CN(C)c1ccc(/C=C2/SC(=S)N(C)C2=O)c(Cl)c1 ZINC000016101950 182034014 /nfs/dbraw/zinc/03/40/14/182034014.db2.gz NRQVYBQURKOHIB-IZZDOVSWSA-N 0 0 312.847 3.237 50 10 DGCARN CCN(CC)c1ccc(C=C2SC(=S)NC2=O)c(OC)c1 ZINC000016675579 182057257 /nfs/dbraw/zinc/05/72/57/182057257.db2.gz NWMRJIWPFXWTMF-JYRVWZFOSA-N 0 0 322.455 3.030 50 10 DGCARN CCOc1cccc(CN2CCC[C@H]2c2cc(C)on2)c1O ZINC000021720391 182286530 /nfs/dbraw/zinc/28/65/30/182286530.db2.gz CDTDEAIZUPHGBL-HNNXBMFYSA-N 0 0 302.374 3.424 50 10 DGCARN Cc1ccc(-c2cnc(SCC(=O)NC(C)C)n2C)cc1 ZINC000022225790 182313775 /nfs/dbraw/zinc/31/37/75/182313775.db2.gz XPQZILWGYFPRDB-UHFFFAOYSA-N 0 0 303.431 3.012 50 10 DGCARN O=C1/C(=C/c2ccccc2)SC(=S)N1CN1CCCCC1 ZINC000024716537 182388770 /nfs/dbraw/zinc/38/87/70/182388770.db2.gz LDWASJGGRWSMIX-KAMYIIQDSA-N 0 0 318.467 3.331 50 10 DGCARN CCn1c(C)cc(/C=C2\NC(=O)N(c3ccccc3)C2=O)c1C ZINC000033312360 182701782 /nfs/dbraw/zinc/70/17/82/182701782.db2.gz KEUJKDKAKDGXCP-WJDWOHSUSA-N 0 0 309.369 3.222 50 10 DGCARN Cc1ccc(-c2cnc(SCC(N)=O)n2CC(C)C)cc1 ZINC000044085273 183394154 /nfs/dbraw/zinc/39/41/54/183394154.db2.gz WMKSZJMUONIZPJ-UHFFFAOYSA-N 0 0 303.431 3.092 50 10 DGCARN CCn1c(-c2ccccc2)cnc1SCC(=O)N1CCCC1 ZINC000044085603 183394463 /nfs/dbraw/zinc/39/44/63/183394463.db2.gz LWTZTVHGJDJGEZ-UHFFFAOYSA-N 0 0 315.442 3.285 50 10 DGCARN CC1(C)OC(=O)C(N=Nc2ccc(Cl)c(Cl)c2)C(=O)O1 ZINC000100938218 256567060 /nfs/dbraw/zinc/56/70/60/256567060.db2.gz GVWGTZFUGNEEBK-NXVVXOECSA-N 0 0 317.128 3.282 50 10 DGCARN COc1ccc2c(c1)CCCN2Cc1ccc2c(c1)OCCO2 ZINC000048331690 134751756 /nfs/dbraw/zinc/75/17/56/134751756.db2.gz QBVZYHUHNAMNAS-UHFFFAOYSA-N 0 0 311.381 3.419 50 10 DGCARN CC1=CNC(C(=O)N=Nc2ccnc3cc(Cl)ccc23)=CN1 ZINC000390832646 400274379 /nfs/dbraw/zinc/27/43/79/400274379.db2.gz JWTHPPIJHYNWIV-UHFFFAOYSA-N 0 0 313.748 3.394 50 10 DGCARN COc1ccc(N2CCCn3c(nc4ccccc43)C2)cc1N ZINC000020732256 286325261 /nfs/dbraw/zinc/32/52/61/286325261.db2.gz PGESBBTUVMURPG-UHFFFAOYSA-N 0 0 308.385 3.037 50 10 DGCARN CN1c2ccccc2/C(=C\c2ccc(N3CCOCC3)cc2)C1=O ZINC000006949913 277216846 /nfs/dbraw/zinc/21/68/46/277216846.db2.gz PLKTYLQOQKLACO-NBVRZTHBSA-N 0 0 320.392 3.040 50 10 DGCARN COC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1ccccc1F ZINC000000313451 431166267 /nfs/dbraw/zinc/16/62/67/431166267.db2.gz GZRQFQBDTOVNDA-ZROIWOOFSA-N 0 0 317.360 3.154 50 10 DGCARN O=C1N=C(N2CCCCC2)S/C1=C/c1cccc([N+](=O)[O-])c1 ZINC000000506390 431193335 /nfs/dbraw/zinc/19/33/35/431193335.db2.gz CJRHUXADOURCCB-JLHYYAGUSA-N 0 0 317.370 3.051 50 10 DGCARN CCCCc1cc(=O)oc2c1ccc([O-])c2C[NH+]1CCCC1 ZINC000001838062 431239804 /nfs/dbraw/zinc/23/98/04/431239804.db2.gz LSLYTNAOMGBHIT-UHFFFAOYSA-N 0 0 301.386 3.437 50 10 aggregator DGCARN CC(=O)OCCNc1ccc2noc3c2c1C(=O)c1ccccc1-3 ZINC000002295682 431247537 /nfs/dbraw/zinc/24/75/37/431247537.db2.gz YPIUMTPSSBKZKH-UHFFFAOYSA-N 0 0 322.320 3.014 50 10 DGCARN COc1ccccc1[C@@H](C)[NH2+]Cc1cc([N+](=O)[O-])ccc1[O-] ZINC000071792492 431287645 /nfs/dbraw/zinc/28/76/45/431287645.db2.gz KWERDVPEYGOYRM-LLVKDONJSA-N 0 0 302.330 3.160 50 10 DGCARN O=C(NCc1ccccc1O)[C@@H]1C[C@@H]1c1c(F)cccc1F ZINC000071909557 431312846 /nfs/dbraw/zinc/31/28/46/431312846.db2.gz CRFJFSFZNZKABM-NWDGAFQWSA-N 0 0 303.308 3.090 50 10 DGCARN O=C1/C(=C/c2ccncc2)SC(=S)N1Nc1ccccc1 ZINC000008644081 431403505 /nfs/dbraw/zinc/40/35/05/431403505.db2.gz WPEIBXMRVIDMLJ-RAXLEYEMSA-N 0 0 313.407 3.310 50 10 DGCARN CN(C)c1ccc(CNC(=O)CCc2cccc3[nH]ccc32)cc1 ZINC000075341561 431471862 /nfs/dbraw/zinc/47/18/62/431471862.db2.gz XSAWALSKSLNUBD-UHFFFAOYSA-N 0 0 321.424 3.483 50 10 DGCARN O=C1/C(=C\c2ccc(O)cc2)SC(=S)N1Cc1ccco1 ZINC000012436467 431508656 /nfs/dbraw/zinc/50/86/56/431508656.db2.gz CYCRNJNZXCZOMF-MDWZMJQESA-N 0 0 317.391 3.387 50 10 DGCARN COc1ccc(N(CCCc2ccccc2)CCC(N)=O)cc1 ZINC000012522521 431513992 /nfs/dbraw/zinc/51/39/92/431513992.db2.gz PRQFNGHDODJWCP-UHFFFAOYSA-N 0 0 312.413 3.010 50 10 DGCARN COc1cccc(C(=O)NCc2ccc(N3CCCC3)cc2)c1 ZINC000013671215 431563244 /nfs/dbraw/zinc/56/32/44/431563244.db2.gz GURYIGQRTRSJJK-UHFFFAOYSA-N 0 0 310.397 3.225 50 10 DGCARN Oc1ccccc1[C@H](c1ccc(Cl)cc1)N1CCOCC1 ZINC000012998205 431541443 /nfs/dbraw/zinc/54/14/43/431541443.db2.gz LGACAMGKXBAKFO-KRWDZBQOSA-N 0 0 303.789 3.467 50 10 DGCARN O=C1/C(=C/c2ccccc2F)SC(=S)N1C[C@@H]1CCCO1 ZINC000013739495 431570535 /nfs/dbraw/zinc/57/05/35/431570535.db2.gz SPZIUJWGHLTEIQ-LFTLCWSBSA-N 0 0 323.414 3.206 50 10 DGCARN Cc1cc(O)c(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1C ZINC000014189442 431583125 /nfs/dbraw/zinc/58/31/25/431583125.db2.gz JXWDBRQONRJXLM-UHFFFAOYSA-N 0 0 320.433 3.062 50 10 DGCARN COc1cccc(/C=C2\SC(=S)N(C)C2=O)c1OC(C)C ZINC000014190782 431585969 /nfs/dbraw/zinc/58/59/69/431585969.db2.gz GKRUODFFBKZEPT-WQLSENKSSA-N 0 0 323.439 3.313 50 10 DGCARN COC(=O)c1ccc(-n2c(C)cc(C(=O)CSC)c2C)cc1 ZINC000047895584 431916016 /nfs/dbraw/zinc/91/60/16/431916016.db2.gz AHVIBLDGOBXYEZ-UHFFFAOYSA-N 0 0 317.410 3.426 50 10 DGCARN C[C@@H](Sc1nccs1)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000048874345 431934043 /nfs/dbraw/zinc/93/40/43/431934043.db2.gz YWOUGYPUVQNYMV-MRVPVSSYSA-N 0 0 309.372 3.171 50 10 DGCARN CCN(C(=O)/C=C\c1cnn(-c2ccccc2)n1)c1ccccc1 ZINC000097086707 431960006 /nfs/dbraw/zinc/96/00/06/431960006.db2.gz MMLLQFHJKVIHOI-YPKPFQOOSA-N 0 0 318.380 3.334 50 10 DGCARN COc1ccc(N2CCN(Cc3ccc(F)cc3)CC2)cc1 ZINC000055543818 431983344 /nfs/dbraw/zinc/98/33/44/431983344.db2.gz YIIRRGBEYGSLTR-UHFFFAOYSA-N 0 0 300.377 3.157 50 10 DGCARN CCCC1=NN(c2ccc(OC)cc2)C(=O)C1=C(C)NC1CC1 ZINC000100423204 431981770 /nfs/dbraw/zinc/98/17/70/431981770.db2.gz AOSUUUWHZGNONY-ATVHPVEESA-N 0 0 313.401 3.224 50 10 DGCARN Cc1ccsc1/C=C1/SC(N2C[C@@H](C)O[C@H](C)C2)=NC1=O ZINC000004351778 302298957 /nfs/dbraw/zinc/29/89/57/302298957.db2.gz CXSCXXJSWFBCQD-RACMRDOMSA-N 0 0 322.455 3.136 50 10 DGCARN COC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1ccc(C)cc1 ZINC000013801710 331545887 /nfs/dbraw/zinc/54/58/87/331545887.db2.gz YLNYJHHJZFODLD-YBEGLDIGSA-N 0 0 313.397 3.324 50 10 DGCARN Nc1cc(Br)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000004833320 656390821 /nfs/dbraw/zinc/39/08/21/656390821.db2.gz WOHYNDYAOAAXOQ-UHFFFAOYSA-N 0 0 315.126 3.384 50 10 DGCARN COc1ccc(N2CCN(Cc3ccc(F)c(F)c3)CC2)cc1 ZINC000055543948 656878799 /nfs/dbraw/zinc/87/87/99/656878799.db2.gz WGXMGEBMCKPGRW-UHFFFAOYSA-N 0 0 318.367 3.296 50 10 DGCARN Oc1ccc(Br)cc1CN1CC(C(F)(F)F)C1 ZINC000585117229 1095011683 /nfs/dbraw/zinc/01/16/83/1095011683.db2.gz VOPATLICWXQPJT-UHFFFAOYSA-N 0 0 310.113 3.149 50 10 DGCARN C[NH+](C)Cc1c([O-])ccc2c(=O)c(-c3ccc(F)cc3)coc21 ZINC000057312204 282144216 /nfs/dbraw/zinc/14/42/16/282144216.db2.gz CZVDAKVSDVEJCA-UHFFFAOYSA-N 0 0 313.328 3.366 50 10 DGCARN Cn1c(-c2ccccc2)cnc1SCc1cc(=O)c(O)co1 ZINC000078929810 185130634 /nfs/dbraw/zinc/13/06/34/185130634.db2.gz RCKYDEFTCAMSNA-UHFFFAOYSA-N 0 0 314.366 3.038 50 10 DGCARN COc1ccsc1C(=O)NCCCSc1nccs1 ZINC000079310611 185164438 /nfs/dbraw/zinc/16/44/38/185164438.db2.gz VFBWHOURFBRUJF-UHFFFAOYSA-N 0 0 314.457 3.125 50 10 DGCARN CSCCCN1C(=O)/C(=C/c2cccnc2)SC1=S ZINC000096930748 185392546 /nfs/dbraw/zinc/39/25/46/185392546.db2.gz ZYVJSWXEUHKZIF-FLIBITNWSA-N 0 0 310.469 3.036 50 10 DGCARN CCOc1ccccc1/C=C1/SC(N2CCCC2)=NC1=O ZINC000000527096 180813458 /nfs/dbraw/zinc/81/34/58/180813458.db2.gz FLLWWRPBAOPGAL-SDNWHVSQSA-N 0 0 302.399 3.151 50 10 DGCARN Cc1cc(C)cc(NC(=O)[C@@]23CC[C@@](C)(C(=O)C2=O)C3(C)C)c1 ZINC000002172609 180914092 /nfs/dbraw/zinc/91/40/92/180914092.db2.gz REFFJPZEAJQLLE-RBUKOAKNSA-N 0 0 313.397 3.206 50 10 DGCARN COCCCNC(=O)c1cc(C)n(-c2ccc(C)cc2)c1C ZINC000005484219 181248567 /nfs/dbraw/zinc/24/85/67/181248567.db2.gz QRNRABCBFSMHMN-UHFFFAOYSA-N 0 0 300.402 3.169 50 10 DGCARN CCCN1C(=O)/C(=C\c2ccc(N(C)C)cc2)SC1=S ZINC000005764866 181281542 /nfs/dbraw/zinc/28/15/42/181281542.db2.gz GPYZUAGEWSHVQW-JLHYYAGUSA-N 0 0 306.456 3.364 50 10 DGCARN CCN1C(=O)C(=Cc2c[nH]nc2-c2ccccc2)SC1=S ZINC000005807203 181285678 /nfs/dbraw/zinc/28/56/78/181285678.db2.gz JLYWYKFDUSBXOI-XYOKQWHBSA-N 0 0 315.423 3.298 50 10 DGCARN COc1cccc(CNc2ccc(Br)cn2)c1O ZINC000018143384 182094524 /nfs/dbraw/zinc/09/45/24/182094524.db2.gz MBFLQGFNMKURDL-UHFFFAOYSA-N 0 0 309.163 3.170 50 10 DGCARN COc1ccc([C@H]2C[C@H](C)N(C(=O)Cc3ccc(N)cc3)C2)cc1 ZINC000159973488 197376945 /nfs/dbraw/zinc/37/69/45/197376945.db2.gz GFWDVVJMJOQVIW-YOEHRIQHSA-N 0 0 324.424 3.225 50 10 DGCARN COc1ccc(N(CCC(N)=O)Cc2ccccc2Cl)cc1 ZINC000024716935 182388842 /nfs/dbraw/zinc/38/88/42/182388842.db2.gz XKLKDGQQKKNMSO-UHFFFAOYSA-N 0 0 318.804 3.231 50 10 DGCARN CCN1c2c(C)cccc2C=CC1=C1SC(=S)NC1=O ZINC000100199501 193796115 /nfs/dbraw/zinc/79/61/15/193796115.db2.gz AEPHGEHDNBSRIA-ACCUITESSA-N 0 0 302.424 3.208 50 10 DGCARN O=C(NCc1ccc(N2CCCC2)cc1)Nc1nccs1 ZINC000043160217 183342253 /nfs/dbraw/zinc/34/22/53/183342253.db2.gz MZVKQIOZUFWBFV-UHFFFAOYSA-N 0 0 302.403 3.065 50 10 DGCARN CCCN(Cc1ccccc1O)C(=O)Cc1csc(CC)n1 ZINC000066096171 184388591 /nfs/dbraw/zinc/38/85/91/184388591.db2.gz CXMOXBHODZDENI-UHFFFAOYSA-N 0 0 318.442 3.392 50 10 DGCARN O=c1oc2c(ccc([O-])c2C[NH+]2CCCCCC2)c2c1CCC2 ZINC000000122730 285227778 /nfs/dbraw/zinc/22/77/78/285227778.db2.gz WRPQVMBSNBWZRS-UHFFFAOYSA-N 0 0 313.397 3.363 50 10 biogenic DGCARN Cc1cc2oc(=O)cc(C)c2c([O-])c1C[NH+]1CCCCCC1 ZINC000020412211 292026701 /nfs/dbraw/zinc/02/67/01/292026701.db2.gz INTYNEDVVJDNEF-UHFFFAOYSA-N 0 0 301.386 3.491 50 10 biogenic DGCARN COC(=O)c1ccc(F)c(NCc2ccc(N(C)C)c(F)c2)c1 ZINC000170593181 400763416 /nfs/dbraw/zinc/76/34/16/400763416.db2.gz DYGNPUCJZGRSPQ-UHFFFAOYSA-N 0 0 320.339 3.430 50 10 DGCARN COc1c(Cl)cc(C=C2SC(=S)NC2=O)cc1Cl ZINC000002958322 286184183 /nfs/dbraw/zinc/18/41/83/286184183.db2.gz WOUMTBMDJQXRQG-XBXARRHUSA-N 0 0 320.222 3.491 50 10 DGCARN C[C@@H]1CCCC[N@@H+]1Cc1c([O-])ccc2c3c(c(=O)oc21)CCC3 ZINC000000122733 287275444 /nfs/dbraw/zinc/27/54/44/287275444.db2.gz IQWSLDAYDMTCDC-GFCCVEGCSA-N 0 0 313.397 3.362 50 10 DGCARN C[C@@H]1CCCN(C2=NC(=O)/C(=C/c3ccc(O)cc3)S2)C1 ZINC000000085542 287345019 /nfs/dbraw/zinc/34/50/19/287345019.db2.gz DULXBHJAQXWLMK-RLIURORJSA-N 0 0 302.399 3.094 50 10 DGCARN COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)/C1=C\c1ccco1 ZINC000000509589 262530361 /nfs/dbraw/zinc/53/03/61/262530361.db2.gz CLHJSIOPZQWFME-WJDWOHSUSA-N 0 0 323.348 3.152 50 10 DGCARN CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S ZINC000001021719 276871950 /nfs/dbraw/zinc/87/19/50/276871950.db2.gz OIUVCFWWHREQQF-TWGQIWQCSA-N 0 0 314.229 3.280 50 10 DGCARN CC(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccc(N(C)C)cc1 ZINC000000449655 277021086 /nfs/dbraw/zinc/02/10/86/277021086.db2.gz GLWDFHHMQGYEHL-LJQANCHMSA-N 0 0 307.397 3.450 50 10 DGCARN CCCC1=NN2C(=NC(=O)/C(=C\c3cccc(C)c3)C2=N)S1 ZINC000000107070 431124896 /nfs/dbraw/zinc/12/48/96/431124896.db2.gz LYKIFEUUBVUFKO-VOBDGNOHSA-N 0 0 312.398 3.414 50 10 DGCARN CC1CC[NH+](Cc2c([O-])ccc3c4c(c(=O)oc32)CCC4)CC1 ZINC000000122723 431129021 /nfs/dbraw/zinc/12/90/21/431129021.db2.gz ZWMORVYYZYZFDG-UHFFFAOYSA-N 0 0 313.397 3.219 50 10 DGCARN CCOc1ccc(C=C2C(=O)OC(c3ccccc3)OC2=O)cc1 ZINC000000170225 431138635 /nfs/dbraw/zinc/13/86/35/431138635.db2.gz IZVQWDKWDGDNMO-UHFFFAOYSA-N 0 0 324.332 3.268 50 10 DGCARN O=[N+]([O-])c1cnc(Sc2nccc(-c3cccnc3)n2)s1 ZINC000000172406 431140163 /nfs/dbraw/zinc/14/01/63/431140163.db2.gz QHPBANPKTYSJRV-UHFFFAOYSA-N 0 0 317.355 3.055 50 10 DGCARN O=S(=O)(Nc1ccc(O)c2ccccc12)c1ccc(F)cc1 ZINC000000189835 431142444 /nfs/dbraw/zinc/14/24/44/431142444.db2.gz YSGRDPNYGMQUTB-UHFFFAOYSA-N 0 0 317.341 3.485 50 10 DGCARN COc1ccc(O)c([C@H]2NN=C(Cc3ccccc3)S2)c1 ZINC000000275212 431160621 /nfs/dbraw/zinc/16/06/21/431160621.db2.gz QCEBWBMBZVQITE-INIZCTEOSA-N 0 0 300.383 3.292 50 10 DGCARN Cc1ccc(N2C(=O)CSC2=S)c(Br)c1 ZINC000001151326 431217060 /nfs/dbraw/zinc/21/70/60/431217060.db2.gz KBYDLRLTNBLZKF-UHFFFAOYSA-N 0 0 302.218 3.122 50 10 DGCARN CCOc1ccc(/C=C2/SC(=S)N(C)C2=O)c(OCC)c1 ZINC000001190387 431218004 /nfs/dbraw/zinc/21/80/04/431218004.db2.gz NTFMRGVELQQDFQ-MDWZMJQESA-N 0 0 323.439 3.315 50 10 DGCARN O=C1/C(=C/c2ccncc2)SC(=S)N1c1ccc(O)cc1 ZINC000001303104 431221172 /nfs/dbraw/zinc/22/11/72/431221172.db2.gz DVSAWDNNQKTKOI-LCYFTJDESA-N 0 0 314.391 3.193 50 10 DGCARN CC1=CC2=NC(=O)/C(=C\c3ccc(-c4ccccc4)o3)C(=N)N2O1 ZINC000005013456 431304897 /nfs/dbraw/zinc/30/48/97/431304897.db2.gz USRWAOOQISZBGA-TUALIXKCSA-N 0 0 319.320 3.397 50 10 DGCARN O=C1/C(=C/[C@H]2CC=CCC2)SC(=S)N1C[C@@H]1CCCO1 ZINC000002682613 431263745 /nfs/dbraw/zinc/26/37/45/431263745.db2.gz RMUGCXRQFPCRGN-UONHYXGFSA-N 0 0 309.456 3.266 50 10 DGCARN CCCCOc1ccc(C=C2SC(=S)NC2=O)cc1OC ZINC000002912008 431275371 /nfs/dbraw/zinc/27/53/71/431275371.db2.gz IXDMTZCAYXLKIY-UKTHLTGXSA-N 0 0 323.439 3.363 50 10 DGCARN CN(C)c1ccc(CNC(=O)c2cc(Cl)ccc2F)cc1 ZINC000007243688 431337917 /nfs/dbraw/zinc/33/79/17/431337917.db2.gz PQVILWHBXVUDJQ-UHFFFAOYSA-N 0 0 306.768 3.475 50 10 DGCARN Nc1c(Cl)cc(N2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cc1Cl ZINC000098050432 279693957 /nfs/dbraw/zinc/69/39/57/279693957.db2.gz TZQAIIPKQXLDSR-DTORHVGOSA-N 0 0 313.184 3.255 50 10 DGCARN COc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)ccc1O ZINC000012868093 431530764 /nfs/dbraw/zinc/53/07/64/431530764.db2.gz WHEOSUQAGOFBFX-GDNBJRDFSA-N 0 0 308.337 3.207 50 10 DGCARN C[C@@H]1CN(Cc2cc(Cl)c3cccnc3c2O)C[C@H](C)O1 ZINC000013060049 431547151 /nfs/dbraw/zinc/54/71/51/431547151.db2.gz PCCVHSWUQGFJHE-PHIMTYICSA-N 0 0 306.793 3.203 50 10 DGCARN Cn1cccc1/C=C1\SC(=S)N(c2cccc(O)c2)C1=O ZINC000013787037 431568656 /nfs/dbraw/zinc/56/86/56/431568656.db2.gz NJJLFEUTNUGCQU-LCYFTJDESA-N 0 0 316.407 3.137 50 10 DGCARN COc1cccc(-n2c(C)cc(C(=O)Nc3ccn(C)n3)c2C)c1 ZINC000032455438 431779235 /nfs/dbraw/zinc/77/92/35/431779235.db2.gz QGPLGBGJIXPKFO-UHFFFAOYSA-N 0 0 324.384 3.089 50 10 DGCARN Cc1ccc(NC2=NC(=O)C(=Cc3csnn3)S2)c(C)c1 ZINC000048332593 431924175 /nfs/dbraw/zinc/92/41/75/431924175.db2.gz PHHMHHNCMKXUJY-SDQBBNPISA-N 0 0 316.411 3.237 50 10 DGCARN O=[N+]([O-])c1cc(CSc2nccs2)c2c(c1)COCO2 ZINC000048874339 431934137 /nfs/dbraw/zinc/93/41/37/431934137.db2.gz VNXYNLLIEXYQKN-UHFFFAOYSA-N 0 0 310.356 3.210 50 10 DGCARN CC1=NN(c2ccc(C(=O)N(C)Cc3ccccc3O)cc2)CC1 ZINC000053916286 431966117 /nfs/dbraw/zinc/96/61/17/431966117.db2.gz IRDVUCQBGZUEHH-UHFFFAOYSA-N 0 0 323.396 3.250 50 10 DGCARN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(O)cc1C ZINC000100148507 431981146 /nfs/dbraw/zinc/98/11/46/431981146.db2.gz NLNKMKLVCXVDQX-LFIBNONCSA-N 0 0 307.353 3.419 50 10 DGCARN Cc1ccnc(/N=c2\scc(-c3ccc(O)c(O)c3)n2C)c1 ZINC000101722038 431987808 /nfs/dbraw/zinc/98/78/08/431987808.db2.gz NORDNKWMEQTVKE-VLGSPTGOSA-N 0 0 313.382 3.101 50 10 DGCARN CCc1nnc(CNc2ccccc2C(=O)c2ccccc2)o1 ZINC000192588100 432390021 /nfs/dbraw/zinc/39/00/21/432390021.db2.gz FMMNHNIKHZQSNP-UHFFFAOYSA-N 0 0 307.353 3.475 50 10 DGCARN COc1ccccc1C[C@H]1CCCN1C(=O)Cc1ccc(N)cc1 ZINC000225471236 432692699 /nfs/dbraw/zinc/69/26/99/432692699.db2.gz IBTBUWBZTOXMHT-GOSISDBHSA-N 0 0 324.424 3.054 50 10 DGCARN COc1ccc(N2CCN(C(=O)/C=C\c3ccccc3)CC2)cc1 ZINC000033470883 620696562 /nfs/dbraw/zinc/69/65/62/620696562.db2.gz VXHDTDQPJXAFBC-GHXNOFRVSA-N 0 0 322.408 3.057 50 10 DGCARN COCCN1C(=O)/C(=C\c2cc(C)ccc2C)SC1=S ZINC000012802655 627583859 /nfs/dbraw/zinc/58/38/59/627583859.db2.gz JKHCTSVEWMYAQC-UKTHLTGXSA-N 0 0 307.440 3.151 50 10 DGCARN CCN1C(=O)/C(=C/c2ccc(-n3ccnc3)cc2)SC1=S ZINC000096843533 185389524 /nfs/dbraw/zinc/38/95/24/185389524.db2.gz GMUYUTCZGYHVIO-LCYFTJDESA-N 0 0 315.423 3.093 50 10 DGCARN Cc1cc(NS(=O)(=O)c2cccc(Cl)c2C)ccc1O ZINC000095429789 185362679 /nfs/dbraw/zinc/36/26/79/185362679.db2.gz CZDNDABKGQRHNO-UHFFFAOYSA-N 0 0 311.790 3.463 50 10 DGCARN Cc1cccc(OCC(=O)NCc2ccc(N3CCCC3)cc2)c1 ZINC000072140001 191048386 /nfs/dbraw/zinc/04/83/86/191048386.db2.gz GCYNKYBBRDDUJM-UHFFFAOYSA-N 0 0 324.424 3.290 50 10 DGCARN CCOC(=O)c1sc2nc(CC)c3c(c2c1N)CCCC3 ZINC000000405673 180778245 /nfs/dbraw/zinc/77/82/45/180778245.db2.gz LGXHRWZPPQDCKK-UHFFFAOYSA-N 0 0 304.415 3.496 50 10 DGCARN CCCNC(C)=C1C(C)=NN(c2nc3ccccc3s2)C1=O ZINC000003833574 181047896 /nfs/dbraw/zinc/04/78/96/181047896.db2.gz BRCMTYWHBUUPCB-UVTDQMKNSA-N 0 0 314.414 3.292 50 10 DGCARN CN(C)c1ccc(C=Cc2nnc(-c3ccccc3O)[nH]2)cc1 ZINC000004406348 181107329 /nfs/dbraw/zinc/10/73/29/181107329.db2.gz BDUNEPAPYGLHOG-FMIVXFBMSA-N 0 0 306.369 3.414 50 10 DGCARN COC(=O)c1ccc(/C=C2/C(C)=NN(c3ccccc3)C2=O)cc1 ZINC000004682003 181136603 /nfs/dbraw/zinc/13/66/03/181136603.db2.gz CZEAEVNIYVUWIA-ATVHPVEESA-N 0 0 320.348 3.279 50 10 DGCARN 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/nfs/dbraw/zinc/55/45/09/431554509.db2.gz CWCNODYBAXQWIL-UHFFFAOYSA-N 0 0 316.426 3.028 50 10 DGCARN O=C1/C(=C/c2ccc(F)cc2)SC(=S)N1C[C@@H]1CCCO1 ZINC000013370580 431555503 /nfs/dbraw/zinc/55/55/03/431555503.db2.gz PDOGOEDPPLYLKG-OEMOTLHWSA-N 0 0 323.414 3.206 50 10 DGCARN O=C1N=C(c2ccccc2)S/C1=C1\C(=O)Nc2ccccc21 ZINC000003771291 280277684 /nfs/dbraw/zinc/27/76/84/280277684.db2.gz APEBCTHIWKKBHI-YPKPFQOOSA-N 0 0 306.346 3.070 50 10 DGCARN CCOC(=O)c1ccccc1NCc1cccc(OC)c1O ZINC000044836321 431877752 /nfs/dbraw/zinc/87/77/52/431877752.db2.gz MMPGEUPXCCEGOO-UHFFFAOYSA-N 0 0 301.342 3.190 50 10 DGCARN COCC[N@H+](Cc1ccc(C)cc1)Cc1cccc(F)c1[O-] ZINC000055384893 431980812 /nfs/dbraw/zinc/98/08/12/431980812.db2.gz ZDPXYXIMYQDIPY-UHFFFAOYSA-N 0 0 303.377 3.488 50 10 DGCARN COc1cccc(C2=NN(C(C)=O)[C@H](c3ccccc3)C2)c1O ZINC000097105836 431961253 /nfs/dbraw/zinc/96/12/53/431961253.db2.gz SUXAKKWOEMBVOM-INIZCTEOSA-N 0 0 310.353 3.098 50 10 DGCARN CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/c1cccs1 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O=C1/C(=C/[C@H]2CC=CCC2)SC(=S)N1C[C@H]1CCCO1 ZINC000004187385 181083501 /nfs/dbraw/zinc/08/35/01/181083501.db2.gz RMUGCXRQFPCRGN-KONFJKIVSA-N 0 0 309.456 3.266 50 10 DGCARN COCCn1cc(-c2ccccc2)nc1Cc1ccc(O)c(O)c1 ZINC000004679415 181135796 /nfs/dbraw/zinc/13/57/96/181135796.db2.gz RSUILOPIEIGLBY-UHFFFAOYSA-N 0 0 324.380 3.199 50 10 DGCARN COCCCN1C(=O)/C(=C/c2ccccc2F)SC1=S ZINC000004785058 181151947 /nfs/dbraw/zinc/15/19/47/181151947.db2.gz OMFGTXMEHVQZOS-XFXZXTDPSA-N 0 0 311.403 3.063 50 10 DGCARN CC(NC1CC1)=C1C(C)=NN(c2nc3ccccc3s2)C1=O ZINC000004786048 181152308 /nfs/dbraw/zinc/15/23/08/181152308.db2.gz ZWGQWKNIGRXKOK-NTEUORMPSA-N 0 0 312.398 3.045 50 10 DGCARN Cn1c(/C=C/c2ccccc2[N+](=O)[O-])nc2ccccc2c1=O ZINC000004844254 181162020 /nfs/dbraw/zinc/16/20/20/181162020.db2.gz LDPJBIMAYVCUGN-ZHACJKMWSA-N 0 0 307.309 3.012 50 10 DGCARN O=C(Nc1ccccc1)c1ccc(Sc2nccs2)nn1 ZINC000074282678 191352195 /nfs/dbraw/zinc/35/21/95/191352195.db2.gz OIIJERNMUKQNKC-UHFFFAOYSA-N 0 0 314.395 3.337 50 10 DGCARN O=C(CSc1nc2ccccc2o1)c1ccc(O)c(O)c1 ZINC000005628740 181265279 /nfs/dbraw/zinc/26/52/79/181265279.db2.gz ROGGOTIFXXGRQN-UHFFFAOYSA-N 0 0 301.323 3.214 50 10 DGCARN CC1=NN(c2ccccc2C)C(=O)C1=CNc1ccc(O)cc1 ZINC000005730814 181277695 /nfs/dbraw/zinc/27/76/95/181277695.db2.gz WWVOHJYENBGNBH-LFIBNONCSA-N 0 0 307.353 3.419 50 10 DGCARN Nc1ccc(CC(=O)N(Cc2ccc(F)cc2)CC2CC2)cc1 ZINC000237880166 202377463 /nfs/dbraw/zinc/37/74/63/202377463.db2.gz MMLAOUPYKDSZFL-UHFFFAOYSA-N 0 0 312.388 3.389 50 10 DGCARN Cc1cc(C(=O)N[C@@H](C)CO)c(C)n1-c1cccc(C(C)C)c1 ZINC000097478138 193725753 /nfs/dbraw/zinc/72/57/53/193725753.db2.gz NOZUYYDZXHMHHA-ZDUSSCGKSA-N 0 0 314.429 3.328 50 10 DGCARN CCC1=NN2C(=NC(=O)/C(=C/c3c[nH]c4ccccc34)C2=N)S1 ZINC000019996839 182175377 /nfs/dbraw/zinc/17/53/77/182175377.db2.gz LWZKCJJGUJVMLL-GNPCJPGPSA-N 0 0 323.381 3.197 50 10 DGCARN CCOc1cccc(CN2CCC[C@@H]2c2cc(C)on2)c1O ZINC000021720389 182285954 /nfs/dbraw/zinc/28/59/54/182285954.db2.gz CDTDEAIZUPHGBL-OAHLLOKOSA-N 0 0 302.374 3.424 50 10 DGCARN Cc1ccc(C)n1-c1ccc(C(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1 ZINC000026990046 182460657 /nfs/dbraw/zinc/46/06/57/182460657.db2.gz KVJOUMKMUHLISE-IYBDPMFKSA-N 0 0 312.413 3.344 50 10 DGCARN CC(C)(C)OC(=O)N1CCC(CNc2ccc(N)cc2)CC1 ZINC000036075393 182794850 /nfs/dbraw/zinc/79/48/50/182794850.db2.gz JROBTSJMSGLWKV-UHFFFAOYSA-N 0 0 305.422 3.328 50 10 DGCARN O=C1/C(=C\C2=CCCO2)SC(=S)N1c1cccc(F)c1 ZINC000020120523 284779213 /nfs/dbraw/zinc/77/92/13/284779213.db2.gz QNOIXHWXFCFDEK-XYOKQWHBSA-N 0 0 307.371 3.379 50 10 DGCARN CN(Cc1ccccc1O)C(=O)c1cc(Cl)c(Cl)n1C ZINC000048606765 183670086 /nfs/dbraw/zinc/67/00/86/183670086.db2.gz QDLXJQJZTLWHET-UHFFFAOYSA-N 0 0 313.184 3.310 50 10 DGCARN COc1ccc(N(Cc2nnc(C)n2C)Cc2ccccc2)cc1 ZINC000058419375 184115697 /nfs/dbraw/zinc/11/56/97/184115697.db2.gz HLNJMHMASYSOBH-UHFFFAOYSA-N 0 0 322.412 3.339 50 10 DGCARN O=C1N=C(N2CCSCC2)S/C1=C/c1ccc(Cl)cc1 ZINC000013693405 296355106 /nfs/dbraw/zinc/35/51/06/296355106.db2.gz FTSRGJQUHRLOCE-FMIVXFBMSA-N 0 0 324.858 3.359 50 10 DGCARN COc1ccc(NC=C2C(C)=NN(c3ccccc3)C2=O)cc1 ZINC000100363643 257272785 /nfs/dbraw/zinc/27/27/85/257272785.db2.gz HZKAOHDHAIGURD-SFQUDFHCSA-N 0 0 307.353 3.414 50 10 DGCARN CCCCCC(=O)Nc1cc(OC)ccc1N1CCOCC1 ZINC000007496829 134483708 /nfs/dbraw/zinc/48/37/08/134483708.db2.gz YSFFYWFJKSMQCP-UHFFFAOYSA-N 0 0 306.406 3.051 50 10 DGCARN c1[nH]nc2ncnc(N3CC=C(c4c[nH]c5ccccc45)CC3)c12 ZINC000012556526 275075239 /nfs/dbraw/zinc/07/52/39/275075239.db2.gz QOXYIHCPHZOWJH-UHFFFAOYSA-N 0 0 316.368 3.128 50 10 in-vitro DGCARN CC(=O)c1c2cc(C)ccn2c2c1C(=O)c1ccccc1C2=O ZINC000000505987 275501107 /nfs/dbraw/zinc/50/11/07/275501107.db2.gz CBHZWJCSNICLNL-UHFFFAOYSA-N 0 0 303.317 3.226 50 10 biogenic DGCARN COc1ccc(N2COc3ccc4c(C)cc(=O)oc4c3C2)cc1 ZINC000000098311 277909511 /nfs/dbraw/zinc/90/95/11/277909511.db2.gz HJYHGFWHEWRAKF-UHFFFAOYSA-N 0 0 323.348 3.467 50 10 biogenic DGCARN Cc1ccccc1/C=C1/C(=N)N2N=C(C(C)C)SC2=NC1=O ZINC000000092934 431122303 /nfs/dbraw/zinc/12/23/03/431122303.db2.gz GEYIBBROMSFRDP-XWFJYDPRSA-N 0 0 312.398 3.270 50 10 DGCARN CC(=O)N[C@H](c1ccc(C)cc1)c1ccc2cccnc2c1O ZINC000000102645 431124982 /nfs/dbraw/zinc/12/49/82/431124982.db2.gz PMYLAQSGBOUTCD-QGZVFWFLSA-N 0 0 306.365 3.474 50 10 DGCARN CCCN1C(=O)C(=Cc2ccc(N(CC)CC)cc2)NC1=S ZINC000000202810 431144328 /nfs/dbraw/zinc/14/43/28/431144328.db2.gz BMQDCHIKVQJGAE-QINSGFPZSA-N 0 0 317.458 3.000 50 10 DGCARN Cc1ccc2c(c1)C(C)(C)[C@@]1(/C=C/c3cccnc3)NC(=O)CN21 ZINC000000354248 431171186 /nfs/dbraw/zinc/17/11/86/431171186.db2.gz NTNSIQPVVGVBPT-IBDYFIJFSA-N 0 0 319.408 3.027 50 10 DGCARN O=C1NC(=O)C(=CC(Br)=Cc2ccccc2)S1 ZINC000109789474 431179354 /nfs/dbraw/zinc/17/93/54/431179354.db2.gz WMXCISXAYFYHAU-PCCLLEMOSA-N 0 0 310.172 3.289 50 10 DGCARN CC(=O)N[C@H](c1ccc(F)cc1)c1ccc2cccnc2c1O ZINC000000444545 431183972 /nfs/dbraw/zinc/18/39/72/431183972.db2.gz QESNZRSXQKRWFA-MRXNPFEDSA-N 0 0 310.328 3.305 50 10 DGCARN C[C@H]1CCCN(C2=NC(=O)/C(=C/c3ccccc3O)S2)C1 ZINC000000462420 431188213 /nfs/dbraw/zinc/18/82/13/431188213.db2.gz XGCXCIWVIAZGSB-HOXUKUGESA-N 0 0 302.399 3.094 50 10 DGCARN Cc1ccc(N2C(=O)CN(Cc3cccs3)C2=S)c(C)c1 ZINC000000216330 431148265 /nfs/dbraw/zinc/14/82/65/431148265.db2.gz JMQXVBVURFPHAR-UHFFFAOYSA-N 0 0 316.451 3.499 50 10 DGCARN CC1CCN(C2=NC(=O)/C(=C/c3ccc(O)cc3)S2)CC1 ZINC000000272370 431159214 /nfs/dbraw/zinc/15/92/14/431159214.db2.gz YXVQVHPYLWLIEP-UVTDQMKNSA-N 0 0 302.399 3.094 50 10 DGCARN COc1ccc(OC)c(C2=C/C(=C/c3ccc(O)cc3)C(=O)O2)c1 ZINC000000277090 431160127 /nfs/dbraw/zinc/16/01/27/431160127.db2.gz VVQGYBUQMQYROQ-LCYFTJDESA-N 0 0 324.332 3.391 50 10 DGCARN CCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2C)SC1=S ZINC000001163365 431216244 /nfs/dbraw/zinc/21/62/44/431216244.db2.gz BJAXERUCTBSFNR-JYRVWZFOSA-N 0 0 323.439 3.233 50 10 DGCARN O=C1CSC(=S)N1c1ccc(Br)c(Cl)c1 ZINC000003119197 431285013 /nfs/dbraw/zinc/28/50/13/431285013.db2.gz YIXRQTBANVRSCN-UHFFFAOYSA-N 0 0 322.636 3.467 50 10 DGCARN CC(C)C(=O)N(Cc1ccc(N(C)C)cc1)CC(F)(F)F ZINC000071799916 431290782 /nfs/dbraw/zinc/29/07/82/431290782.db2.gz XSIGOBQFPDZBCQ-UHFFFAOYSA-N 0 0 302.340 3.300 50 10 DGCARN CN(C)c1ccc(CNC(=O)c2ccccc2OC(F)F)cc1 ZINC000011709920 431479939 /nfs/dbraw/zinc/47/99/39/431479939.db2.gz BYQDEUWTGNAQEO-UHFFFAOYSA-N 0 0 320.339 3.284 50 10 DGCARN Cc1nc[nH]c1CSCCNC(=O)Nc1cccc(Cl)c1 ZINC000009356314 431430666 /nfs/dbraw/zinc/43/06/66/431430666.db2.gz PSHUIXQDGKWSLE-UHFFFAOYSA-N 0 0 324.837 3.426 50 10 DGCARN COc1ccc2[nH]cc(/C=C3\SC(=S)N(C)C3=O)c2c1 ZINC000009419151 431434818 /nfs/dbraw/zinc/43/48/18/431434818.db2.gz OYDKARIDIYZMEC-XGICHPGQSA-N 0 0 304.396 3.008 50 10 DGCARN Cc1cc(C(=O)N(C)Cc2ccc(N3CCCCC3)cc2)on1 ZINC000012564204 431520677 /nfs/dbraw/zinc/52/06/77/431520677.db2.gz MPTLDFOBGBKICJ-UHFFFAOYSA-N 0 0 313.401 3.246 50 10 DGCARN O=c1c2ccccc2nc2n1CC/C2=C\c1ccccc1[N+](=O)[O-] ZINC000004127672 280392438 /nfs/dbraw/zinc/39/24/38/280392438.db2.gz PKJVFMTUFPIQPN-ACCUITESSA-N 0 0 319.320 3.249 50 10 DGCARN CCOc1cccc([C@H]2NC(=O)c3ccc(Cl)cc3N2)c1O ZINC000027216510 431686926 /nfs/dbraw/zinc/68/69/26/431686926.db2.gz GONSAUJBECFLNE-OAHLLOKOSA-N 0 0 318.760 3.298 50 10 DGCARN Oc1ccc2ccccc2c1[C@H](c1cccnc1)N1CCOCC1 ZINC000025702028 431662309 /nfs/dbraw/zinc/66/23/09/431662309.db2.gz QYGOXPAMLAJPAB-FQEVSTJZSA-N 0 0 320.392 3.362 50 10 DGCARN CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000100147617 431980828 /nfs/dbraw/zinc/98/08/28/431980828.db2.gz IYFMADQFWYYKGK-FOCLMDBBSA-N 0 0 323.308 3.287 50 10 DGCARN CC(C)c1ncc(Cl)c(C(=O)N(C)Cc2ccccc2O)n1 ZINC000127527900 431974826 /nfs/dbraw/zinc/97/48/26/431974826.db2.gz CMWXHTCWJGEXFJ-UHFFFAOYSA-N 0 0 319.792 3.231 50 10 DGCARN COc1cc(N(C)Cc2ccnc(Cl)c2)cc(OC)c1OC ZINC000096424543 431947192 /nfs/dbraw/zinc/94/71/92/431947192.db2.gz YKVFEFAKOJSEKX-UHFFFAOYSA-N 0 0 322.792 3.397 50 10 DGCARN COc1ccc2nc(/C=C3\SC(=S)N(C)C3=O)ccc2c1 ZINC000051330841 431951237 /nfs/dbraw/zinc/95/12/37/431951237.db2.gz LEIKFMPPPCYDFH-JYRVWZFOSA-N 0 0 316.407 3.074 50 10 DGCARN CN(C)c1ccc(C2=Nc3ncnn3[C@@H](c3cccs3)C2)cc1 ZINC000100707919 431982443 /nfs/dbraw/zinc/98/24/43/431982443.db2.gz WBFXMVRSUNXLKX-OAHLLOKOSA-N 0 0 323.425 3.462 50 10 DGCARN Cc1cccc([C@H]2Nc3sc4c(c3C(=O)N2)CCCC4)c1O ZINC000000565712 281256772 /nfs/dbraw/zinc/25/67/72/281256772.db2.gz NDBBSBQHXHPYOK-OAHLLOKOSA-N 0 0 314.410 3.495 50 10 DGCARN CCc1nc(CN2CCN(c3ccc(OC)cc3)CC2)cs1 ZINC000058251211 431995738 /nfs/dbraw/zinc/99/57/38/431995738.db2.gz WVYKJMLTIVGCTL-UHFFFAOYSA-N 0 0 317.458 3.036 50 10 DGCARN OCc1cccc(NCc2cc(Br)ccc2O)c1 ZINC000191943487 432316947 /nfs/dbraw/zinc/31/69/47/432316947.db2.gz GCYLZCNGFDHKEB-UHFFFAOYSA-N 0 0 308.175 3.259 50 10 DGCARN Cc1cc(C)n2nc(N)c(N=Nc3ccc4c(c3)OCO4)c2n1 ZINC000252612197 432384787 /nfs/dbraw/zinc/38/47/87/432384787.db2.gz IQBWWAVTIRXBLZ-UHFFFAOYSA-N 0 0 310.317 3.072 50 10 aggregator DGCARN