smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(Nc2ccc(N)cc2)ncn1 ZINC000011849393 178191449 /nfs/dbraw/zinc/19/14/49/178191449.db2.gz FIPLDXJNJGZQTN-UHFFFAOYSA-N 0 0 200.245 2.111 50 10 BECARN Nc1ccc(NC(=O)c2ccco2)cc1 ZINC000000123101 342675650 /nfs/dbraw/zinc/67/56/50/342675650.db2.gz HWMFFWCDLWDYGX-UHFFFAOYSA-N 0 0 202.213 2.114 50 10 BECARN Nc1ccc(NC(=O)COc2ccccc2)cc1 ZINC000000570000 342690544 /nfs/dbraw/zinc/69/05/44/342690544.db2.gz BKTOTYLPLPCSKV-UHFFFAOYSA-N 0 0 242.278 2.286 50 10 BECARN O=C1CSC(=S)N1C1CCCCC1 ZINC000001093049 342697528 /nfs/dbraw/zinc/69/75/28/342697528.db2.gz BXVOWLRQAIOPFZ-UHFFFAOYSA-N 0 0 215.343 2.179 50 10 BECARN CC(C)(C)SC=C1C(=O)OC(C)(C)OC1=O ZINC000001404335 342699928 /nfs/dbraw/zinc/69/99/28/342699928.db2.gz LVXLVDUTJGOMAX-UHFFFAOYSA-N 0 0 244.312 2.238 50 10 BECARN CC(=O)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000001529067 342702512 /nfs/dbraw/zinc/70/25/12/342702512.db2.gz FAKCECCBNBDCNE-UHFFFAOYSA-N 0 0 216.158 2.477 50 10 BECARN O=C1NC(=S)SC1=Cc1ccc(O)cc1 ZINC000004106401 342742552 /nfs/dbraw/zinc/74/25/52/342742552.db2.gz RAYIDZVPIAJJPF-YVMONPNESA-N 0 0 237.305 2.292 50 10 BECARN Cc1c(NCc2ccccc2O)cnn1C ZINC000012395442 342851039 /nfs/dbraw/zinc/85/10/39/342851039.db2.gz ODMZOMYJLBRKMY-UHFFFAOYSA-N 0 0 217.272 2.046 50 10 BECARN Nc1ccc(OCCc2ccccn2)cc1 ZINC000012397681 342851368 /nfs/dbraw/zinc/85/13/68/342851368.db2.gz JJNGKTZBDIIYMV-UHFFFAOYSA-N 0 0 214.268 2.285 50 10 BECARN Nc1ccc(OC[C@@H]2CCCCO2)cc1 ZINC000014630119 342883123 /nfs/dbraw/zinc/88/31/23/342883123.db2.gz FLYSJIZWKVCEPU-LBPRGKRZSA-N 0 0 207.273 2.217 50 10 BECARN Cc1cc(=O)oc2oc3c(ccc(O)c3O)c21 ZINC000000194642 344611188 /nfs/dbraw/zinc/61/11/88/344611188.db2.gz JEJODMIIACTYLI-UHFFFAOYSA-N 0 0 232.191 2.259 50 10 BECARN O=C1NC(=S)C(=Cc2cccnc2)S1 ZINC000013073862 188279486 /nfs/dbraw/zinc/27/94/86/188279486.db2.gz HXLZPTSNMQTDAN-QPJJXVBHSA-N 0 0 222.294 2.206 50 10 BECARN CN(C)c1ccc(/C=C/C(=O)N2CCCC2)cc1 ZINC000032975574 188284350 /nfs/dbraw/zinc/28/43/50/188284350.db2.gz HSNCISYBMWYGKR-JXMROGBWSA-N 0 0 244.338 2.388 50 10 BECARN CCSC(=S)NCc1c(C)nn(C)c1C ZINC000035325316 357156824 /nfs/dbraw/zinc/15/68/24/357156824.db2.gz HVEXUNWEDCAEGY-UHFFFAOYSA-N 0 0 243.401 2.165 50 10 BECARN NC1=NC(=O)C(=CC=Cc2ccccc2)S1 ZINC000005649868 181337566 /nfs/dbraw/zinc/33/75/66/181337566.db2.gz WCCUQWPSOQGNOO-DODKFZKMSA-N 0 0 230.292 2.172 50 10 BECARN CCO/C=C1/C(=O)N(c2ccccc2)N=C1C ZINC000019878172 368405227 /nfs/dbraw/zinc/40/52/27/368405227.db2.gz FPRYZNIIWBNKNT-FMIVXFBMSA-N 0 0 230.267 2.330 50 10 BECARN Nc1ccc(OCc2ccccn2)cc1 ZINC000012357652 181723004 /nfs/dbraw/zinc/72/30/04/181723004.db2.gz CGWMMQFGQVDRII-UHFFFAOYSA-N 0 0 200.241 2.243 50 10 BECARN O=C1CSC(=S)N1c1ccc(F)cc1 ZINC000003887569 182770582 /nfs/dbraw/zinc/77/05/82/182770582.db2.gz KQOPBWMREOTAOQ-UHFFFAOYSA-N 0 0 227.285 2.190 50 10 BECARN O=C(C(=O)c1ccccc1)C(=O)c1ccccc1 ZINC000001718650 383931967 /nfs/dbraw/zinc/93/19/67/383931967.db2.gz RXVBJUZEFSAYPW-UHFFFAOYSA-N 0 0 238.242 2.321 50 10 BECARN CCOC(=O)c1ccc(/N=N/N(C)C)cc1 ZINC000018323893 170294794 /nfs/dbraw/zinc/29/47/94/170294794.db2.gz PDOLRHLZGYQIGP-OUKQBFOZSA-N 0 0 221.260 2.424 50 10 BECARN CCOc1cc(Sc2nccs2)ncn1 ZINC000136029384 170528272 /nfs/dbraw/zinc/52/82/72/170528272.db2.gz XOTVPXGOHIAVBF-UHFFFAOYSA-N 0 0 239.325 2.483 50 10 BECARN CCn1cc(COc2ccc(N)cc2)c(C)n1 ZINC000020351841 172177442 /nfs/dbraw/zinc/17/74/42/172177442.db2.gz MYPVQEACIVOPPH-UHFFFAOYSA-N 0 0 231.299 2.373 50 10 BECARN CCn1nccc1COc1ccc(N)cc1 ZINC000072209596 172274044 /nfs/dbraw/zinc/27/40/44/172274044.db2.gz KXTOGTAKWDXWSR-UHFFFAOYSA-N 0 0 217.272 2.064 50 10 BECARN COC(=O)c1ccc(/N=N/N(C)C)cc1 ZINC000016954537 173868144 /nfs/dbraw/zinc/86/81/44/173868144.db2.gz QBIUIDQLFKGAPD-VAWYXSNFSA-N 0 0 207.233 2.034 50 10 BECARN C[C@H]1CCCN(C(=O)Cc2ccc(N)cc2)[C@H]1C ZINC000050562909 177092053 /nfs/dbraw/zinc/09/20/53/177092053.db2.gz MVCHDSAOLURIKN-RYUDHWBXSA-N 0 0 246.354 2.458 50 10 BECARN C[C@H]1CN(C=O)c2ccccc2NC1=S ZINC000000384195 177243074 /nfs/dbraw/zinc/24/30/74/177243074.db2.gz OHFUCZDYOBISQU-QMMMGPOBSA-N 0 0 220.297 2.038 50 10 BECARN CNC=C1C(=O)N(c2ccc(Cl)cc2)N=C1C ZINC000106112229 487775284 /nfs/dbraw/zinc/77/52/84/487775284.db2.gz QEHWDYWBZLDSOZ-YRNVUSSQSA-N 0 0 249.701 2.166 50 10 BECARN COc1cc(/C=C/Br)cc(O)c1O ZINC000685964101 968091554 /nfs/dbraw/zinc/09/15/54/968091554.db2.gz WFXYCOPCGVBQQC-NSCUHMNNSA-N 0 0 245.072 2.472 50 10 BECARN Cc1cc(C=O)c(C)n1-c1ncccc1O ZINC000004384385 177950374 /nfs/dbraw/zinc/95/03/74/177950374.db2.gz MLDWCVHLNQVNGV-UHFFFAOYSA-N 0 0 216.240 2.007 50 10 BECARN O=C1CSC(=S)N1c1ccccc1 ZINC000001045727 342696241 /nfs/dbraw/zinc/69/62/41/342696241.db2.gz DVRWEKGUWZINTQ-UHFFFAOYSA-N 0 0 209.295 2.051 50 10 BECARN Nc1c2nonc2c(Cl)cc1Cl ZINC000003101692 342730278 /nfs/dbraw/zinc/73/02/78/342730278.db2.gz LPYPMZSBOBFGBF-UHFFFAOYSA-N 0 0 204.016 2.112 50 10 BECARN Nc1ccc(OCc2ccncc2)cc1 ZINC000012357653 342849938 /nfs/dbraw/zinc/84/99/38/342849938.db2.gz GYLBVAPFPIKDNV-UHFFFAOYSA-N 0 0 200.241 2.243 50 10 BECARN CC(C)c1nc(Cc2ccc(N)cc2)no1 ZINC000049538579 343601219 /nfs/dbraw/zinc/60/12/19/343601219.db2.gz GHOKCNHWMYMYOH-UHFFFAOYSA-N 0 0 217.272 2.366 50 10 BECARN Cc1c(Cl)c(=O)oc2c(O)c(O)ccc12 ZINC000000336187 188273067 /nfs/dbraw/zinc/27/30/67/188273067.db2.gz QAZKNKBOVBHCEU-UHFFFAOYSA-N 0 0 226.615 2.166 50 10 BECARN O=C1CCN(/N=N/c2cccc(Cl)c2)N1 ZINC000017861225 369003099 /nfs/dbraw/zinc/00/30/99/369003099.db2.gz VSZYPZVSQQFQIS-ACCUITESSA-N 0 0 224.651 2.076 50 10 BECARN Nc1ccc(-n2nnc3ccccc32)cc1 ZINC000012395864 181698041 /nfs/dbraw/zinc/69/80/41/181698041.db2.gz XGIXQEZHBIDXNZ-UHFFFAOYSA-N 0 0 210.240 2.003 50 10 BECARN O=C(NCC1CCCC1)c1cccc(O)c1O ZINC000126249824 182146676 /nfs/dbraw/zinc/14/66/76/182146676.db2.gz KYONSDKYACDXOL-UHFFFAOYSA-N 0 0 235.283 2.018 50 10 BECARN CC(C)(C)OC(=O)Cc1ccc(N)cc1 ZINC000001494939 166640995 /nfs/dbraw/zinc/64/09/95/166640995.db2.gz OOPUFXZJWLZPLC-UHFFFAOYSA-N 0 0 207.273 2.153 50 10 BECARN O=C(C(=O)c1ccc(O)cc1)c1ccccc1 ZINC000001705144 383925672 /nfs/dbraw/zinc/92/56/72/383925672.db2.gz IVUXDMQTCNWTDP-UHFFFAOYSA-N 0 0 226.231 2.458 50 10 biogenic BECARN CC(C)CCOC(=O)c1cc(O)c(O)c(O)c1 ZINC000001461351 383899394 /nfs/dbraw/zinc/89/93/94/383899394.db2.gz YBMTWYWCLVMFFD-UHFFFAOYSA-N 0 0 240.255 2.006 50 10 BECARN O=C1c2ccccc2C(=O)c2c(O)cccc21 ZINC000003875850 384032328 /nfs/dbraw/zinc/03/23/28/384032328.db2.gz BTLXPCBPYBNQNR-UHFFFAOYSA-N 0 0 224.215 2.168 50 10 biogenic,in-vitro BECARN O=S(=O)(Nc1ccccc1)Nc1ccccc1 ZINC000071773905 384177464 /nfs/dbraw/zinc/17/74/64/384177464.db2.gz ZDZVWJQUOACMTH-UHFFFAOYSA-N 0 0 248.307 2.455 50 10 BECARN CC1=NNC(=O)/C1=C/c1cc2ccccc2[nH]1 ZINC000011565442 384462141 /nfs/dbraw/zinc/46/21/41/384462141.db2.gz WKTFHNRAKUXLGL-YRNVUSSQSA-N 0 0 225.251 2.057 50 10 BECARN CN(C)c1ccc(/C=C\C(=O)N2CCCC2)cc1 ZINC000095938524 388791266 /nfs/dbraw/zinc/79/12/66/388791266.db2.gz HSNCISYBMWYGKR-YFHOEESVSA-N 0 0 244.338 2.388 50 10 BECARN CONC(=O)c1ccc(-n2c(C)ccc2C)cc1 ZINC000025826048 174667952 /nfs/dbraw/zinc/66/79/52/174667952.db2.gz QWEWJLCUXIGEFD-UHFFFAOYSA-N 0 0 244.294 2.385 50 10 BECARN COc1ccc(/N=N/N2CCOCC2)cc1 ZINC000014628758 175049752 /nfs/dbraw/zinc/04/97/52/175049752.db2.gz SJMCKVRLENPUDX-OUKQBFOZSA-N 0 0 221.260 2.026 50 10 BECARN COc1ccc(/N=N/c2c(N)noc2N)cc1 ZINC000004344088 175049756 /nfs/dbraw/zinc/04/97/56/175049756.db2.gz ABMRCFMNQJXKHJ-BUHFOSPRSA-N 0 0 233.231 2.263 50 10 BECARN COc1cccc(CNc2cc(C)on2)c1O ZINC000000403768 175268846 /nfs/dbraw/zinc/26/88/46/175268846.db2.gz RYLRFAFUCQFLPL-UHFFFAOYSA-N 0 0 234.255 2.309 50 10 BECARN C[C@H]1C[C@H]1C(=O)NCc1ccc(N(C)C)cc1 ZINC000012537893 177377171 /nfs/dbraw/zinc/37/71/71/177377171.db2.gz DWBXUSXXASDCEB-GXFFZTMASA-N 0 0 232.327 2.025 50 10 BECARN Nc1ccc(CS(=O)(=O)c2ccccc2)cc1 ZINC000011851898 527483433 /nfs/dbraw/zinc/48/34/33/527483433.db2.gz YIBZPIMJVFFDPB-UHFFFAOYSA-N 0 0 247.319 2.243 50 10 BECARN Nc1ccc(CN2CCC(F)(F)C2)cc1 ZINC000201711184 964769169 /nfs/dbraw/zinc/76/91/69/964769169.db2.gz HHQSULGYGNSELZ-UHFFFAOYSA-N 0 0 212.243 2.110 50 10 BECARN Oc1cccc(/C=C/Br)c1O ZINC000685964085 968090621 /nfs/dbraw/zinc/09/06/21/968090621.db2.gz USOMFLWRDCQORB-SNAWJCMRSA-N 0 0 215.046 2.463 50 10 BECARN Cc1ccc(C=C2SC(=S)NC2=O)o1 ZINC000012403071 178355724 /nfs/dbraw/zinc/35/57/24/178355724.db2.gz UIWYMDIBJKBBKW-QPJJXVBHSA-N 0 0 225.294 2.488 50 10 BECARN O=C(c1ccccc1)c1ccc(O)c(O)c1O ZINC000000225866 342680621 /nfs/dbraw/zinc/68/06/21/342680621.db2.gz HTQNYBBTZSBWKL-UHFFFAOYSA-N 0 0 230.219 2.034 50 10 biogenic BECARN Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1 ZINC000000235518 342680965 /nfs/dbraw/zinc/68/09/65/342680965.db2.gz MWUCSURZWUDISB-UHFFFAOYSA-N 0 0 238.246 2.069 50 10 BECARN Cc1cc(C)nc(Oc2ccc(N)cc2)n1 ZINC000000244246 342681161 /nfs/dbraw/zinc/68/11/61/342681161.db2.gz TWQPYTHNDVDCLI-UHFFFAOYSA-N 0 0 215.256 2.468 50 10 BECARN O=C1CSC(=S)N1c1ccccc1F ZINC000000982395 342695167 /nfs/dbraw/zinc/69/51/67/342695167.db2.gz FLOLMOFRTBBMOZ-UHFFFAOYSA-N 0 0 227.285 2.190 50 10 BECARN CC(C)(C)OC(=O)NCCc1ccc(N)cc1 ZINC000001643437 342706742 /nfs/dbraw/zinc/70/67/42/342706742.db2.gz HOPALBZGTWDOTL-UHFFFAOYSA-N 0 0 236.315 2.336 50 10 BECARN Cc1c(Cl)c(=O)oc2cc(O)c(O)cc12 ZINC000002028669 342714700 /nfs/dbraw/zinc/71/47/00/342714700.db2.gz OGYQIRNXVASMDW-UHFFFAOYSA-N 0 0 226.615 2.166 50 10 BECARN Nc1ccc(Cc2ccc(N)c([N+](=O)[O-])c2)cc1 ZINC000005224071 342760619 /nfs/dbraw/zinc/76/06/19/342760619.db2.gz DREOOBOSZQPXRE-UHFFFAOYSA-N 0 0 243.266 2.350 50 10 BECARN CCc1cccc(NC(=O)NC(=O)CN=[N+]=[N-])c1 ZINC000101353342 398318917 /nfs/dbraw/zinc/31/89/17/398318917.db2.gz YRTSRPKLJMMXIZ-UHFFFAOYSA-N 0 0 247.258 2.207 50 10 BECARN CC1(C)OC(=O)C(=C/C=C/c2ccco2)C(=O)O1 ZINC000000062050 187244627 /nfs/dbraw/zinc/24/46/27/187244627.db2.gz ACOXJIJEMCZUIA-HWKANZROSA-N 0 0 248.234 2.055 50 10 BECARN Nc1ccc(CNC(=O)c2ccccc2)cc1 ZINC000032015194 343228468 /nfs/dbraw/zinc/22/84/68/343228468.db2.gz HSOAUQWKKMLFFZ-UHFFFAOYSA-N 0 0 226.279 2.199 50 10 BECARN CCN(CC)C(=O)Cn1ccc2cc(N)ccc21 ZINC000036949986 343328363 /nfs/dbraw/zinc/32/83/63/343328363.db2.gz ITMRIHPMHVNPDD-UHFFFAOYSA-N 0 0 245.326 2.092 50 10 BECARN CC(=O)Nc1ccc(O)c(C[NH+]2CCCCC2)c1 ZINC000002578067 188275023 /nfs/dbraw/zinc/27/50/23/188275023.db2.gz XBINDAWVWKMUDS-UHFFFAOYSA-N 0 0 248.326 2.337 50 10 BECARN CC1=NO[C@H](N=Nc2ccccc2)C1=O ZINC000252590126 363914408 /nfs/dbraw/zinc/91/44/08/363914408.db2.gz APGGTAYWMILCGD-JTQLQIEISA-N 0 0 203.201 2.072 50 10 BECARN Nc1ccc(-n2ncc3cc(N)ccc32)cc1 ZINC000075944683 181697552 /nfs/dbraw/zinc/69/75/52/181697552.db2.gz BLSSJPZZDYAGMF-UHFFFAOYSA-N 0 0 224.267 2.190 50 10 BECARN NC1=C(NNc2ccccc2)C(=O)N=N1 ZINC000254096196 181773065 /nfs/dbraw/zinc/77/30/65/181773065.db2.gz ORRWSNWFDNFTLA-UHFFFAOYSA-N 0 0 203.205 2.113 50 10 BECARN O=C(Cc1ccccc1)c1cc(O)c(O)cc1O ZINC000001506246 182044279 /nfs/dbraw/zinc/04/42/79/182044279.db2.gz BLDWUOJAGWTWTG-UHFFFAOYSA-N 0 0 244.246 2.229 50 10 biogenic BECARN O=C1CSC(=S)N1Cc1ccc(F)cc1 ZINC000001664691 182770375 /nfs/dbraw/zinc/77/03/75/182770375.db2.gz WOFKPTGCWXSHEO-UHFFFAOYSA-N 0 0 241.312 2.186 50 10 BECARN Oc1ccc(-c2cn3ccccc3n2)cc1O ZINC000000238901 183263880 /nfs/dbraw/zinc/26/38/80/183263880.db2.gz JFYGSKNPLRBMMG-UHFFFAOYSA-N 0 0 226.235 2.413 50 10 in-vitro BECARN CCCN(Cc1ccccc1O)C(=O)NCC ZINC000065542795 169177686 /nfs/dbraw/zinc/17/76/86/169177686.db2.gz JOBLVSOLESNBGN-UHFFFAOYSA-N 0 0 236.315 2.334 50 10 BECARN O=C1N[C@H](c2ccccc2O)Nc2ccccc21 ZINC000000290889 384011070 /nfs/dbraw/zinc/01/10/70/384011070.db2.gz BXIPTFOWLQHBIH-CYBMUJFWSA-N 0 0 240.262 2.246 50 10 BECARN Cc1cc(C(=O)CN)c(C)n1-c1ccc(F)cc1 ZINC000098063830 384586353 /nfs/dbraw/zinc/58/63/53/384586353.db2.gz FALFASWDPWMBPR-UHFFFAOYSA-N 0 0 246.285 2.375 50 10 BECARN CN1CCCc2cc(CNC(=O)C3CC3)ccc21 ZINC000058430806 132368109 /nfs/dbraw/zinc/36/81/09/132368109.db2.gz RIXITJGEIQKJAR-UHFFFAOYSA-N 0 0 244.338 2.095 50 10 BECARN CCOC(=O)C(=NNc1ccccc1)C(C)=O ZINC000256012640 135098543 /nfs/dbraw/zinc/09/85/43/135098543.db2.gz YBKOBYPTHJKDFK-LLVKDONJSA-N 0 0 234.255 2.291 50 10 BECARN CCOC(=O)CCCCOc1ccc(N)cc1 ZINC000220450890 398111636 /nfs/dbraw/zinc/11/16/36/398111636.db2.gz GXSBBZAXYUYMIF-UHFFFAOYSA-N 0 0 237.299 2.381 50 10 BECARN CC1=NN(c2ccccc2)C(=O)C1=CNC(C)C ZINC000004018093 168135547 /nfs/dbraw/zinc/13/55/47/168135547.db2.gz FFJWEWBKJLJYSN-LCYFTJDESA-N 0 0 243.310 2.291 50 10 BECARN CC1=NO[C@@H](N=Nc2ccccc2)C1=O ZINC000008383783 168136886 /nfs/dbraw/zinc/13/68/86/168136886.db2.gz APGGTAYWMILCGD-PJSNMCHCSA-N 0 0 203.201 2.072 50 10 BECARN CCn1cc(COc2ccc(N)cc2)cn1 ZINC000020351840 172176974 /nfs/dbraw/zinc/17/69/74/172176974.db2.gz OBTDMSJAKFQRDA-UHFFFAOYSA-N 0 0 217.272 2.064 50 10 BECARN C[C@@H]1C[C@H]1C(=O)NCc1ccc(N(C)C)cc1 ZINC000012537892 176432387 /nfs/dbraw/zinc/43/23/87/176432387.db2.gz DWBXUSXXASDCEB-ZWNOBZJWSA-N 0 0 232.327 2.025 50 10 BECARN COc1ccc(N2CCCCC2)c(N)c1 ZINC000012860210 536669359 /nfs/dbraw/zinc/66/93/59/536669359.db2.gz KQLGPEOFPYOBBX-UHFFFAOYSA-N 0 0 206.289 2.268 50 10 BECARN Cc1cc(O)c2c(c1)C(=O)c1ccccc1C2=O ZINC000005277130 178196749 /nfs/dbraw/zinc/19/67/49/178196749.db2.gz AFHWNNJNTNLCQF-UHFFFAOYSA-N 0 0 238.242 2.476 50 10 biogenic,in-vitro BECARN Cc1sc(=N)n(C)c1-c1ccc(C)cc1 ZINC000000479835 178317172 /nfs/dbraw/zinc/31/71/72/178317172.db2.gz UIAXZDUCGIGCEQ-UHFFFAOYSA-O 0 0 219.333 2.439 50 10 BECARN Cc1cc(C)nc(Nc2ccc(N)cc2)n1 ZINC000000154213 342677788 /nfs/dbraw/zinc/67/77/88/342677788.db2.gz SFVBOQCTJBQABR-UHFFFAOYSA-N 0 0 214.272 2.419 50 10 BECARN O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCCCC2)c1 ZINC000000277886 342682111 /nfs/dbraw/zinc/68/21/11/342682111.db2.gz VMLGUVWUUWNDNF-UHFFFAOYSA-N 0 0 236.271 2.286 50 10 BECARN O=C1CSC(=S)N1c1cccc(F)c1 ZINC000001013712 342695884 /nfs/dbraw/zinc/69/58/84/342695884.db2.gz VXWKCDITSXADSD-UHFFFAOYSA-N 0 0 227.285 2.190 50 10 BECARN COC(C)(C)CCOc1ccc(N)cc1 ZINC000006678011 342780893 /nfs/dbraw/zinc/78/08/93/342780893.db2.gz HVXGIIITAXVTMD-UHFFFAOYSA-N 0 0 209.289 2.463 50 10 BECARN CN(C)c1ccc(CNC(=O)C(C)(C)C)cc1 ZINC000012538263 342853921 /nfs/dbraw/zinc/85/39/21/342853921.db2.gz PZEXYLSDVUJNHO-UHFFFAOYSA-N 0 0 234.343 2.415 50 10 BECARN Nc1ccc(OCc2nccs2)cc1 ZINC000019779341 342957020 /nfs/dbraw/zinc/95/70/20/342957020.db2.gz GCEZLMMEIKFDNX-UHFFFAOYSA-N 0 0 206.270 2.304 50 10 BECARN Nc1ccc(CC(=O)OC2CCCC2)cc1 ZINC000020154911 342972690 /nfs/dbraw/zinc/97/26/90/342972690.db2.gz LQXRGPFRCRNPIW-UHFFFAOYSA-N 0 0 219.284 2.297 50 10 BECARN C[C@@H]1C[C@H]1c1ccc(C=C2SC(N)=NC2=O)o1 ZINC000010219641 362016925 /nfs/dbraw/zinc/01/69/25/362016925.db2.gz BLAXQRBFVKYIMD-OHGZJSFGSA-N 0 0 248.307 2.332 50 10 BECARN Nc1ccc(NC(=O)NCc2ccco2)cc1 ZINC000035186161 343288423 /nfs/dbraw/zinc/28/84/23/343288423.db2.gz ZYEOOUADZDVQBM-UHFFFAOYSA-N 0 0 231.255 2.184 50 10 BECARN CN(C)c1ccc(CNC(=O)c2ccco2)cc1 ZINC000012536841 351994811 /nfs/dbraw/zinc/99/48/11/351994811.db2.gz SOQOMRJTJQKCJN-UHFFFAOYSA-N 0 0 244.294 2.276 50 10 BECARN CCCCCN1C(=O)CSC1=S ZINC000011692210 168693652 /nfs/dbraw/zinc/69/36/52/168693652.db2.gz AKTPBPSFULBPGQ-UHFFFAOYSA-N 0 0 203.332 2.037 50 10 BECARN C/C=C(\C)C(=O)N[C@@H](C)Cc1ccc(O)c(O)c1 ZINC000186409837 188347885 /nfs/dbraw/zinc/34/78/85/188347885.db2.gz LYGORJWOLLIXFC-LLGDCAAFSA-N 0 0 249.310 2.111 50 10 BECARN Cc1c(C)c2ccc([O-])c(C[NH+](C)C)c2oc1=O ZINC000004046521 359650397 /nfs/dbraw/zinc/65/03/97/359650397.db2.gz OXVAXZGMGHCGLC-UHFFFAOYSA-N 0 0 247.294 2.177 50 10 biogenic BECARN Nc1ccc(N2Cc3ccccc3C2=O)cc1 ZINC000041166394 181713889 /nfs/dbraw/zinc/71/38/89/181713889.db2.gz XMNGQYWDALZQMI-UHFFFAOYSA-N 0 0 224.263 2.429 50 10 BECARN CCCCNC=C1SC(=S)N(CC)C1=O ZINC000101046933 168825036 /nfs/dbraw/zinc/82/50/36/168825036.db2.gz GTFMTMIDTBJMMP-FPLPWBNLSA-N 0 0 244.385 2.098 50 10 BECARN O=C1CSC(=S)N1c1c(F)cccc1F ZINC000096170810 182770275 /nfs/dbraw/zinc/77/02/75/182770275.db2.gz LIFZSXUZMJESNW-UHFFFAOYSA-N 0 0 245.275 2.330 50 10 BECARN CCCNC(=O)CCCc1ccc(N)cc1 ZINC000045027573 169216435 /nfs/dbraw/zinc/21/64/35/169216435.db2.gz WXAMFSICMCNUNU-UHFFFAOYSA-N 0 0 220.316 2.118 50 10 BECARN O=C(C(=O)C(F)(F)F)c1ccccc1 ZINC000002557925 383973913 /nfs/dbraw/zinc/97/39/13/383973913.db2.gz UXHRDSOEZXQJIO-UHFFFAOYSA-N 0 0 202.131 2.001 50 10 BECARN CC(C)c1nnc(COc2ccc(N)cc2)[nH]1 ZINC000062719603 385182905 /nfs/dbraw/zinc/18/29/05/385182905.db2.gz ZKEQMMWBHAUQLE-UHFFFAOYSA-N 0 0 232.287 2.089 50 10 BECARN Cc1nc(-c2ccc(O)c(O)c2O)cs1 ZINC000032501311 386928449 /nfs/dbraw/zinc/92/84/49/386928449.db2.gz YBBLZCFOUCMHJF-UHFFFAOYSA-N 0 0 223.253 2.235 50 10 BECARN O=c1oc2cc(O)ccc2c2cc(O)c(O)cc12 ZINC000095617867 388779569 /nfs/dbraw/zinc/77/95/69/388779569.db2.gz HHXMEXZVPJFAIJ-UHFFFAOYSA-N 0 0 244.202 2.063 50 10 endogenous,in-man BECARN CCC(=O)NCc1ccc2c(c1)CCCN2C ZINC000058265464 132368134 /nfs/dbraw/zinc/36/81/34/132368134.db2.gz CATOCIYFYDHYJS-UHFFFAOYSA-N 0 0 232.327 2.095 50 10 BECARN CC(C)NC(=O)[C@@H](C)Sc1nccs1 ZINC000048874841 410566981 /nfs/dbraw/zinc/56/69/81/410566981.db2.gz FIMGOIIGKJPHMY-SSDOTTSWSA-N 0 0 230.358 2.148 50 10 BECARN CCn1ncc(COc2ccc(N)cc2)c1C ZINC000012395067 172254795 /nfs/dbraw/zinc/25/47/95/172254795.db2.gz HAPKSPUBXRDAHO-UHFFFAOYSA-N 0 0 231.299 2.373 50 10 BECARN CN(C(=O)/C=C\c1cnn(C)c1)c1ccccc1 ZINC000098053882 172293009 /nfs/dbraw/zinc/29/30/09/172293009.db2.gz TZNDUXJSULZHRB-HJWRWDBZSA-N 0 0 241.294 2.096 50 10 BECARN CN(C)c1ccc(CNC(=O)c2ccc[nH]2)cc1 ZINC000032744798 172552893 /nfs/dbraw/zinc/55/28/93/172552893.db2.gz NFDWJPGVUJUOMT-UHFFFAOYSA-N 0 0 243.310 2.011 50 10 BECARN CN(C)c1ccc(CNc2cnccn2)cc1 ZINC000012534819 172553898 /nfs/dbraw/zinc/55/38/98/172553898.db2.gz NOOYGJUXBAVLCA-UHFFFAOYSA-N 0 0 228.299 2.155 50 10 BECARN COc1ccc(N2C(=O)CSC2=S)cc1 ZINC000001045049 175139485 /nfs/dbraw/zinc/13/94/85/175139485.db2.gz BEYLABROUJKUBN-UHFFFAOYSA-N 0 0 239.321 2.060 50 10 BECARN COc1cccc(NNC2=C(N)N=NC2=O)c1 ZINC000101914767 175241430 /nfs/dbraw/zinc/24/14/30/175241430.db2.gz DREHMIDUIKYIHS-OUKQBFOZSA-N 0 0 233.231 2.122 50 10 BECARN O=S1(=O)Nc2ccccc2-c2ccccc2N1 ZINC000000482048 342688600 /nfs/dbraw/zinc/68/86/00/342688600.db2.gz CPCWVQFWKOBTMK-UHFFFAOYSA-N 0 0 246.291 2.436 50 10 BECARN Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1 ZINC000000057697 342672104 /nfs/dbraw/zinc/67/21/04/342672104.db2.gz ASHPLDMJLPLKAD-UHFFFAOYSA-N 0 0 227.189 2.473 50 10 BECARN Nc1ccc(NC(=O)Cc2ccccc2)cc1 ZINC000000569997 342690524 /nfs/dbraw/zinc/69/05/24/342690524.db2.gz LLIVNUAEZMDIOP-UHFFFAOYSA-N 0 0 226.279 2.450 50 10 BECARN Nc1ccc(C(=O)C(=O)c2ccccc2)cc1 ZINC000002026240 342714679 /nfs/dbraw/zinc/71/46/79/342714679.db2.gz JHBUKUKCTQDSAN-UHFFFAOYSA-N 0 0 225.247 2.334 50 10 BECARN Cc1cc(N=NNc2cc(C)on2)no1 ZINC000004323266 342746752 /nfs/dbraw/zinc/74/67/52/342746752.db2.gz PDDIHSPNRUIKOR-UHFFFAOYSA-N 0 0 207.193 2.390 50 10 BECARN CCCCCCN1C(=O)CSC1=S ZINC000011692209 342842481 /nfs/dbraw/zinc/84/24/81/342842481.db2.gz LPASVVQQHVDHIG-UHFFFAOYSA-N 0 0 217.359 2.427 50 10 BECARN COc1ccc(C(=O)CN=[N+]=[N-])cc1OC ZINC000108433113 259366147 /nfs/dbraw/zinc/36/61/47/259366147.db2.gz JCJSNOIUDTXZSI-UHFFFAOYSA-N 0 0 221.216 2.197 50 10 BECARN Cc1cccc([C@H]2SC(=S)NC2=O)c1C ZINC000001319320 179205111 /nfs/dbraw/zinc/20/51/11/179205111.db2.gz TVCAPXFFTYXWCJ-SECBINFHSA-N 0 0 237.349 2.492 50 10 BECARN Cc1ccccc1N1C(=O)CSC1=S ZINC000000968537 179295549 /nfs/dbraw/zinc/29/55/49/179295549.db2.gz QRUHQDWJIHNEJU-UHFFFAOYSA-N 0 0 223.322 2.360 50 10 BECARN O=C1NC(=S)S/C1=C\c1ccsc1 ZINC000001023087 350986678 /nfs/dbraw/zinc/98/66/78/350986678.db2.gz XXEBTKBRSLSLSF-UTCJRWHESA-N 0 0 227.335 2.237 50 10 BECARN CCOC(=O)/C=C\c1ccc(N(C)C)cc1 ZINC000017197578 187558211 /nfs/dbraw/zinc/55/82/11/187558211.db2.gz MNUCAAWKJBVDCA-YFHOEESVSA-N 0 0 219.284 2.329 50 10 BECARN NC(=O)c1ccccc1Oc1ccc(N)cc1 ZINC000019845890 181305974 /nfs/dbraw/zinc/30/59/74/181305974.db2.gz FRQOWASRBXEFAF-UHFFFAOYSA-N 0 0 228.251 2.160 50 10 BECARN CNC(=O)[C@@H]1CCCN1N=Nc1ccc(C)cc1 ZINC000252635729 364664427 /nfs/dbraw/zinc/66/44/27/364664427.db2.gz XABKKTWDIUFWKP-LBPRGKRZSA-N 0 0 246.314 2.204 50 10 BECARN Cn1cccc1/C=C1/N=C2CCCCCN2C1=O ZINC000003230698 371923728 /nfs/dbraw/zinc/92/37/28/371923728.db2.gz DQJOGJGBUQJSFG-ZRDIBKRKSA-N 0 0 243.310 2.181 50 10 BECARN C[C@@H]1CCCN(C(=O)Cc2ccc(N)cc2)[C@H]1C ZINC000050562908 384083836 /nfs/dbraw/zinc/08/38/36/384083836.db2.gz MVCHDSAOLURIKN-NEPJUHHUSA-N 0 0 246.354 2.458 50 10 BECARN Cc1cc(C(N)=O)c(C)n1-c1ccccc1F ZINC000032686279 384344809 /nfs/dbraw/zinc/34/48/09/384344809.db2.gz PCPQLKSQKYKCCI-UHFFFAOYSA-N 0 0 232.258 2.332 50 10 BECARN CC(=O)c1ccc(NC(=O)CN=[N+]=[N-])cc1 ZINC000101624554 410783022 /nfs/dbraw/zinc/78/30/22/410783022.db2.gz NHYAFSDZGZMYPX-UHFFFAOYSA-N 0 0 218.216 2.138 50 10 BECARN CCOC(=O)c1sc2nc(C)ccc2c1N ZINC000000196714 170310881 /nfs/dbraw/zinc/31/08/81/170310881.db2.gz KRCQFLONSCMKHX-UHFFFAOYSA-N 0 0 236.296 2.364 50 10 BECARN O=C(CSc1nccs1)NCC1CCC1 ZINC000071972747 527072153 /nfs/dbraw/zinc/07/21/53/527072153.db2.gz TXJMWXOULOPCLX-UHFFFAOYSA-N 0 0 242.369 2.152 50 10 BECARN Cc1cc(CO)c(C)n1-c1ccc2c(c1)OCO2 ZINC000000469895 178046206 /nfs/dbraw/zinc/04/62/06/178046206.db2.gz MSKOAPUHDPRKHV-UHFFFAOYSA-N 0 0 245.278 2.315 50 10 BECARN Nc1ccc(NC(=O)c2cccc(N)c2)cc1 ZINC000001680650 342708795 /nfs/dbraw/zinc/70/87/95/342708795.db2.gz UDKYPBUWOIPGDY-UHFFFAOYSA-N 0 0 227.267 2.103 50 10 BECARN CC(C)c1cccc(CN2CCOCC2)c1O ZINC000031969697 350174423 /nfs/dbraw/zinc/17/44/23/350174423.db2.gz GVCOEDFACFPVMR-UHFFFAOYSA-N 0 0 235.327 2.348 50 10 BECARN C/C(=C/c1ccc(N(C)C)cc1)[N+](=O)[O-] ZINC000000069294 191108448 /nfs/dbraw/zinc/10/84/48/191108448.db2.gz XLLDXYINDPHTJG-HJWRWDBZSA-N 0 0 206.245 2.390 50 10 BECARN CNC(=O)c1cccc(Oc2ccc(N)cc2)c1 ZINC000095831078 187975001 /nfs/dbraw/zinc/97/50/01/187975001.db2.gz WCAAMQDJUGLXNR-UHFFFAOYSA-N 0 0 242.278 2.421 50 10 BECARN Oc1ccccc1[C@H]1CC(c2cccnc2)=NN1 ZINC000032500968 188284214 /nfs/dbraw/zinc/28/42/14/188284214.db2.gz GVHYUVUYNFYSNR-CYBMUJFWSA-N 0 0 239.278 2.226 50 10 BECARN CC(C)(C)c1cnnn1-c1ccc(N)cc1 ZINC000000192395 188333282 /nfs/dbraw/zinc/33/32/82/188333282.db2.gz YEGZXBRJUWNFQZ-UHFFFAOYSA-N 0 0 216.288 2.147 50 10 BECARN CC1=NNC(=O)C1=CNc1ccc(Cl)cc1 ZINC000012417138 188340684 /nfs/dbraw/zinc/34/06/84/188340684.db2.gz ZLBSFUSQBLOUJQ-UXBLZVDNSA-N 0 0 235.674 2.142 50 10 BECARN O=C1CCN(/N=N/c2ccc(Cl)cc2)N1 ZINC000001395503 353372022 /nfs/dbraw/zinc/37/20/22/353372022.db2.gz DJSZFQALSLSYAE-ACCUITESSA-N 0 0 224.651 2.076 50 10 BECARN Nc1ccc(OCc2cccnc2)cc1 ZINC000012357645 181722848 /nfs/dbraw/zinc/72/28/48/181722848.db2.gz OCELZBJNNVNSDE-UHFFFAOYSA-N 0 0 200.241 2.243 50 10 BECARN NC1=C(NNc2ccccc2)C(=O)N=N1 ZINC000100072107 181772967 /nfs/dbraw/zinc/77/29/67/181772967.db2.gz ORRWSNWFDNFTLA-VAWYXSNFSA-N 0 0 203.205 2.113 50 10 BECARN O=C1c2c(nc3ccccn32)-c2ccccc2C1=O ZINC000013284622 182713566 /nfs/dbraw/zinc/71/35/66/182713566.db2.gz IZHWBPIMZQNSMU-UHFFFAOYSA-N 0 0 248.241 2.380 50 10 BECARN O=C1CC23CC=CCC2(CC=CC3)C1=O ZINC000101002657 182721354 /nfs/dbraw/zinc/72/13/54/182721354.db2.gz JIKJZRKJNIJERT-UHFFFAOYSA-N 0 0 202.253 2.201 50 10 BECARN c1snnc1-c1nc(-c2ccccc2)no1 ZINC000000106121 183384991 /nfs/dbraw/zinc/38/49/91/183384991.db2.gz DXGWOCYUNSSGKR-UHFFFAOYSA-N 0 0 230.252 2.255 50 10 BECARN O=C1c2ccccc2C(=O)c2ccccc21 ZINC000003847491 384028966 /nfs/dbraw/zinc/02/89/66/384028966.db2.gz RZVHIXYEVGDQDX-UHFFFAOYSA-N 0 0 208.216 2.462 50 10 biogenic,in-vivo BECARN COC(=O)c1sc2c(c1O)CCCC2 ZINC000096029621 384422175 /nfs/dbraw/zinc/42/21/75/384422175.db2.gz YLNJOZZBVZBPRI-UHFFFAOYSA-N 0 0 212.270 2.119 50 10 BECARN Cc1n[nH]c(C)c1N=Nc1[nH]cnc1[N+](=O)[O-] ZINC000004478081 384377440 /nfs/dbraw/zinc/37/74/40/384377440.db2.gz ASDNWIFBOFHDLN-BUHFOSPRSA-N 0 0 235.207 2.073 50 10 BECARN O=C1CCC(=O)c2c(O)c3ccccc3c(O)c21 ZINC000100014175 384608851 /nfs/dbraw/zinc/60/88/51/384608851.db2.gz FVXPBEUYCCZFJT-UHFFFAOYSA-N 0 0 242.230 2.410 50 10 biogenic BECARN [NH3+]Cc1cc(Cl)c2cccnc2c1[O-] ZINC000027652957 384905870 /nfs/dbraw/zinc/90/58/70/384905870.db2.gz SQCZWJHTVFDEGE-UHFFFAOYSA-N 0 0 208.648 2.053 50 10 BECARN CC(C)(C)c1cnc(SCC(N)=O)s1 ZINC000096469821 385182721 /nfs/dbraw/zinc/18/27/21/385182721.db2.gz IZDNPTISQWRNLC-UHFFFAOYSA-N 0 0 230.358 2.018 50 10 BECARN CCOC(=O)c1[nH]c2c(c1C)CCCC2 ZINC000000081545 170286315 /nfs/dbraw/zinc/28/63/15/170286315.db2.gz VBUIMFUYPUPWSD-UHFFFAOYSA-N 0 0 207.273 2.379 50 10 BECARN CN(C(=O)/C=C/c1cnn(C)c1)c1ccccc1 ZINC000040461231 172294196 /nfs/dbraw/zinc/29/41/96/172294196.db2.gz TZNDUXJSULZHRB-CMDGGOBGSA-N 0 0 241.294 2.096 50 10 BECARN COc1ccc(-n2c(C)cc(C(N)=O)c2C)cc1 ZINC000032686276 175043909 /nfs/dbraw/zinc/04/39/09/175043909.db2.gz BIXYLEJLYXJNOW-UHFFFAOYSA-N 0 0 244.294 2.202 50 10 BECARN COc1cccc(N2C(=O)CSC2=S)c1 ZINC000001220968 175275136 /nfs/dbraw/zinc/27/51/36/175275136.db2.gz RREGYXSCJUSZCE-UHFFFAOYSA-N 0 0 239.321 2.060 50 10 BECARN C[C@@H]1CCCN(C(=O)Cc2ccc(N)cc2)[C@@H]1C ZINC000050562906 176091840 /nfs/dbraw/zinc/09/18/40/176091840.db2.gz MVCHDSAOLURIKN-VXGBXAGGSA-N 0 0 246.354 2.458 50 10 BECARN CN(C)c1ccc(-c2nc3c[nH]n(C)c-3n2)cc1 ZINC000823736180 968559355 /nfs/dbraw/zinc/55/93/55/968559355.db2.gz CNXZOEJHKSOJBD-UHFFFAOYSA-N 0 0 241.298 2.029 50 10 BECARN Cc1ccc(C=C2SC(=S)NC2=O)o1 ZINC000012408760 178356114 /nfs/dbraw/zinc/35/61/14/178356114.db2.gz UIWYMDIBJKBBKW-DAXSKMNVSA-N 0 0 225.294 2.488 50 10 BECARN Cc1ccc(/C=C2\SC(=S)N(C)C2=O)o1 ZINC000012407075 178356194 /nfs/dbraw/zinc/35/61/94/178356194.db2.gz MJFRUBVQKHQTIE-YVMONPNESA-N 0 0 239.321 2.419 50 10 BECARN CSc1nnc2c(n1)OC=Nc1ccccc1-2 ZINC000000199386 342680010 /nfs/dbraw/zinc/68/00/10/342680010.db2.gz XAPFAQBAOMGDOO-UHFFFAOYSA-N 0 0 244.279 2.313 50 10 BECARN O=C1CSC(=S)N1c1ccc(F)cc1F ZINC000001045903 342696224 /nfs/dbraw/zinc/69/62/24/342696224.db2.gz HGXZQOFMYBAQGU-UHFFFAOYSA-N 0 0 245.275 2.330 50 10 BECARN CCOc1ccc(C(=O)C(C)=O)c(OCC)c1 ZINC000002846301 342727269 /nfs/dbraw/zinc/72/72/69/342727269.db2.gz LLVGKXPOIWRQHS-UHFFFAOYSA-N 0 0 236.267 2.256 50 10 BECARN Nc1ccc(OC[C@H]2CCCCO2)cc1 ZINC000014630121 342883131 /nfs/dbraw/zinc/88/31/31/342883131.db2.gz FLYSJIZWKVCEPU-GFCCVEGCSA-N 0 0 207.273 2.217 50 10 BECARN CCc1c(C)c2ccc(O)c(O)c2oc1=O ZINC000011765916 398338326 /nfs/dbraw/zinc/33/83/26/398338326.db2.gz MEILYHQQVCKSFL-UHFFFAOYSA-N 0 0 220.224 2.075 50 10 BECARN Nc1ccc(NC(=O)CC(F)(F)F)cc1 ZINC000021960537 343030726 /nfs/dbraw/zinc/03/07/26/343030726.db2.gz VAQLIXWCOCIAST-UHFFFAOYSA-N 0 0 218.178 2.160 50 10 BECARN COc1cc(Nc2ccc(N)cc2)nc(C)n1 ZINC000026478797 187254947 /nfs/dbraw/zinc/25/49/47/187254947.db2.gz YJSTVHSDVAXIMJ-UHFFFAOYSA-N 0 0 230.271 2.119 50 10 BECARN Cc1cc(C=C2SC(=S)NC2=O)c(C)[nH]1 ZINC000012341777 345296389 /nfs/dbraw/zinc/29/63/89/345296389.db2.gz YNRINJTUILGZIP-YWEYNIOJSA-N 0 0 238.337 2.120 50 10 BECARN Cc1cccc(NC(=O)NC(=O)CN=[N+]=[N-])c1C ZINC000101353338 179133630 /nfs/dbraw/zinc/13/36/30/179133630.db2.gz HOOUXLDWXLRMFK-UHFFFAOYSA-N 0 0 247.258 2.262 50 10 BECARN Cc1cc(=O)oc2c3ccc(O)c(O)c3oc21 ZINC000005922171 351319546 /nfs/dbraw/zinc/31/95/46/351319546.db2.gz YFVQDOOWNNPTAX-UHFFFAOYSA-N 0 0 232.191 2.259 50 10 BECARN CC(=O)C(=O)c1cccc(C(F)(F)F)c1 ZINC000001529064 188273886 /nfs/dbraw/zinc/27/38/86/188273886.db2.gz NAUVRZPTOJDWNX-UHFFFAOYSA-N 0 0 216.158 2.477 50 10 BECARN CC(C)CC=C1SC(=S)NC1=O ZINC000006255631 188278237 /nfs/dbraw/zinc/27/82/37/188278237.db2.gz LKOOCXOXDRLCCD-GQCTYLIASA-N 0 0 201.316 2.064 50 10 BECARN CC1=NNC(=O)C1=CNc1ccc(Cl)cc1 ZINC000095921847 188365309 /nfs/dbraw/zinc/36/53/09/188365309.db2.gz ZLBSFUSQBLOUJQ-POHAHGRESA-N 0 0 235.674 2.142 50 10 BECARN NC(=O)c1ccc(NCc2ccccc2O)cc1 ZINC000019911314 181300182 /nfs/dbraw/zinc/30/01/82/181300182.db2.gz OLVMXEZZDLLATB-UHFFFAOYSA-N 0 0 242.278 2.103 50 10 BECARN COc1ccc(N=Nc2c[nH]nc2N)cc1 ZINC000252609861 364016344 /nfs/dbraw/zinc/01/63/44/364016344.db2.gz 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BECARN Nc1ccc(CC(=O)Nc2ccccc2O)cc1 ZINC000070216751 384991910 /nfs/dbraw/zinc/99/19/10/384991910.db2.gz GFEVCNPENCTJAI-UHFFFAOYSA-N 0 0 242.278 2.156 50 10 BECARN C[C@@]12C[C@]1(C)C(=O)c1ccccc1C2=O ZINC000012478052 387030797 /nfs/dbraw/zinc/03/07/97/387030797.db2.gz LIBAWDOMKHCHSJ-BETUJISGSA-N 0 0 200.237 2.482 50 10 BECARN O=C(C(=O)c1ccccn1)c1ccccc1 ZINC000001698355 387452822 /nfs/dbraw/zinc/45/28/22/387452822.db2.gz YJHZXKQYHAYVOU-UHFFFAOYSA-N 0 0 211.220 2.147 50 10 BECARN CC(=O)C(=O)Cc1ccc(Br)cc1 ZINC000084546477 387453930 /nfs/dbraw/zinc/45/39/30/387453930.db2.gz OVWVBRYBHOMVEH-UHFFFAOYSA-N 0 0 241.084 2.150 50 10 BECARN C/C=C/C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000040017884 132347111 /nfs/dbraw/zinc/34/71/11/132347111.db2.gz QGCHIDVJVXOYBD-ONEGZZNKSA-N 0 0 246.354 2.393 50 10 BECARN Cc1ccc(Oc2ccc(N)cc2)nn1 ZINC000040542911 398028638 /nfs/dbraw/zinc/02/86/38/398028638.db2.gz NRSIMTITZCXRLO-UHFFFAOYSA-N 0 0 201.229 2.160 50 10 BECARN CC1=N/C(=C/c2ccc(N(C)C)cc2)C(=O)O1 ZINC000001096756 168132642 /nfs/dbraw/zinc/13/26/42/168132642.db2.gz UZJOKNWPCVCPLB-XYOKQWHBSA-N 0 0 230.267 2.069 50 10 BECARN CC1CCN(C(=O)Cc2ccc(N)cc2)CC1 ZINC000020154936 168171609 /nfs/dbraw/zinc/17/16/09/168171609.db2.gz QPOKTDLZQJCVNK-UHFFFAOYSA-N 0 0 232.327 2.070 50 10 BECARN CCOC(=O)C(=NNc1ccccc1)C(C)=O ZINC000100077009 170263403 /nfs/dbraw/zinc/26/34/03/170263403.db2.gz YBKOBYPTHJKDFK-CLMBFONXSA-N 0 0 234.255 2.291 50 10 BECARN CCOC(=O)c1c(C)n(C)c2ccc(O)c(O)c21 ZINC000000478512 170288634 /nfs/dbraw/zinc/28/86/34/170288634.db2.gz DYCUECQFCIPNBR-UHFFFAOYSA-N 0 0 249.266 2.075 50 10 BECARN COC(=O)c1sc2nc3c(cc2c1N)CCC3 ZINC000000495459 173923271 /nfs/dbraw/zinc/92/32/71/173923271.db2.gz PKYNBLIKDKXYES-UHFFFAOYSA-N 0 0 248.307 2.154 50 10 BECARN COc1ccc(Oc2ccc(N)cn2)cc1 ZINC000000092676 175174028 /nfs/dbraw/zinc/17/40/28/175174028.db2.gz HJLNKGPHCMMHMO-UHFFFAOYSA-N 0 0 216.240 2.465 50 10 BECARN C[C@@H]1C[C@@H]1C(=O)NCc1ccc(N(C)C)cc1 ZINC000012537889 176386748 /nfs/dbraw/zinc/38/67/48/176386748.db2.gz DWBXUSXXASDCEB-MFKMUULPSA-N 0 0 232.327 2.025 50 10 BECARN CCCCS(=O)(=O)Nc1ccc(O)cc1C ZINC000011566498 520942705 /nfs/dbraw/zinc/94/27/05/520942705.db2.gz QJBJEEXNBNHZMK-UHFFFAOYSA-N 0 0 243.328 2.242 50 10 BECARN CCSC(=S)NCc1cccnc1 ZINC000000455194 342687812 /nfs/dbraw/zinc/68/78/12/342687812.db2.gz XMIIVENAJRQNNL-UHFFFAOYSA-N 0 0 212.343 2.209 50 10 BECARN Cc1ccc(N2C(=O)CSC2=S)cc1 ZINC000001228377 342698201 /nfs/dbraw/zinc/69/82/01/342698201.db2.gz UFIUHRONJXVXHC-UHFFFAOYSA-N 0 0 223.322 2.360 50 10 BECARN CC(=O)C(=O)c1ccc(Br)cc1 ZINC000002816840 342727251 /nfs/dbraw/zinc/72/72/51/342727251.db2.gz RDZGCSCMCXKNLQ-UHFFFAOYSA-N 0 0 227.057 2.221 50 10 BECARN CCCc1cc(=O)oc2cc(O)c(O)cc12 ZINC000008764802 342804643 /nfs/dbraw/zinc/80/46/43/342804643.db2.gz NCUJEKUJNOKYLB-UHFFFAOYSA-N 0 0 220.224 2.157 50 10 biogenic BECARN CN(C)c1ccc(CNCC(F)(F)F)cc1 ZINC000019479289 342949586 /nfs/dbraw/zinc/94/95/86/342949586.db2.gz LSEWHMCQBXZTEA-UHFFFAOYSA-N 0 0 232.249 2.405 50 10 BECARN Nc1ccc(-n2nccc2C(F)(F)F)cc1 ZINC000019517222 342950662 /nfs/dbraw/zinc/95/06/62/342950662.db2.gz WHXPARGWUUDDPF-UHFFFAOYSA-N 0 0 227.189 2.473 50 10 BECARN Nc1ccc(CC(=O)NC2CCCCC2)cc1 ZINC000020154963 342972631 /nfs/dbraw/zinc/97/26/31/342972631.db2.gz QAYVSVAQUPRBJA-UHFFFAOYSA-N 0 0 232.327 2.260 50 10 BECARN Nc1ccc(-n2nc3ccccc3n2)cc1 ZINC000000353192 344724280 /nfs/dbraw/zinc/72/42/80/344724280.db2.gz JCUWSSPGVGNXND-UHFFFAOYSA-N 0 0 210.240 2.003 50 10 BECARN C[C@H]1CC(=S)Nc2ccccc2N1C=O ZINC000000384197 344739412 /nfs/dbraw/zinc/73/94/12/344739412.db2.gz BGQZTYTURNDGDE-QMMMGPOBSA-N 0 0 220.297 2.181 50 10 BECARN CN1C(=O)/C(=C\c2ccco2)SC1=S ZINC000004860507 344746970 /nfs/dbraw/zinc/74/69/70/344746970.db2.gz RZTWYYBSFGCMJM-FNORWQNLSA-N 0 0 225.294 2.111 50 10 BECARN Cc1ccc2c(c1N)C(=O)c1ccccc1C2=O ZINC000003873990 345776677 /nfs/dbraw/zinc/77/66/77/345776677.db2.gz ZLCUIOWQYBYEBG-UHFFFAOYSA-N 0 0 237.258 2.353 50 10 biogenic,in-vitro BECARN Cc1ccccc1NN1C(=O)CSC1=S ZINC000003111762 179305737 /nfs/dbraw/zinc/30/57/37/179305737.db2.gz MYFCQIOREAJFBB-UHFFFAOYSA-N 0 0 238.337 2.182 50 10 BECARN CC(C)C(=O)NCc1ccc(N(C)C)cc1 ZINC000012537130 351994056 /nfs/dbraw/zinc/99/40/56/351994056.db2.gz YSSFIJICBYGZDS-UHFFFAOYSA-N 0 0 220.316 2.025 50 10 BECARN CCN1C(=O)C(=C(C)C)SC1=S ZINC000001318757 353135980 /nfs/dbraw/zinc/13/59/80/353135980.db2.gz WVKXBVVKEOSDAE-UHFFFAOYSA-N 0 0 201.316 2.161 50 10 BECARN N=C1N=C2C=CC=CN2C(=O)/C1=C\c1ccccc1 ZINC000006589228 181206624 /nfs/dbraw/zinc/20/66/24/181206624.db2.gz BJQQHOIYNCXONB-ZNIRDAAXSA-N 0 0 249.273 2.371 50 10 BECARN NC(=O)N(Cc1ccco1)Cc1ccccc1O ZINC000040556035 181249188 /nfs/dbraw/zinc/24/91/88/181249188.db2.gz PIYJGQMPUXSCHZ-UHFFFAOYSA-N 0 0 246.266 2.066 50 10 BECARN Nc1ccc(OCC(=O)Nc2ccccc2)cc1 ZINC000008306615 181721695 /nfs/dbraw/zinc/72/16/95/181721695.db2.gz KQTZCWUMMKEXMG-UHFFFAOYSA-N 0 0 242.278 2.286 50 10 BECARN Oc1ccccc1CNc1cccnc1 ZINC000000394927 183303322 /nfs/dbraw/zinc/30/33/22/183303322.db2.gz RNLPSIGSCNHXKF-UHFFFAOYSA-N 0 0 200.241 2.399 50 10 BECARN N#[N+]CC(=O)C1(c2ccccc2)CCCC1 ZINC000004610580 183317041 /nfs/dbraw/zinc/31/70/41/183317041.db2.gz JBSDMXPPECMBKM-UHFFFAOYSA-N 0 0 214.268 2.368 50 10 BECARN CCOc1ccc(N(C)Cc2nnc(C)o2)cc1 ZINC000071916192 384194500 /nfs/dbraw/zinc/19/45/00/384194500.db2.gz BAPVRCSPZJSNQJ-UHFFFAOYSA-N 0 0 247.298 2.413 50 10 BECARN CC1=N/C(=C\c2ccc(N(C)C)cc2)C(=O)O1 ZINC000005722773 168133118 /nfs/dbraw/zinc/13/31/18/168133118.db2.gz UZJOKNWPCVCPLB-WQLSENKSSA-N 0 0 230.267 2.069 50 10 BECARN CCOC(=O)c1sc2ncccc2c1N ZINC000000171800 170310797 /nfs/dbraw/zinc/31/07/97/170310797.db2.gz HNLWHNQYBCCNLL-UHFFFAOYSA-N 0 0 222.269 2.055 50 10 BECARN COc1cccc(CNc2ccccn2)c1O ZINC000018143164 175268901 /nfs/dbraw/zinc/26/89/01/175268901.db2.gz MBKLXMDLWISXIS-UHFFFAOYSA-N 0 0 230.267 2.408 50 10 BECARN C[C@H]1CN=C(Nc2ccc(N)cc2)S1 ZINC000000086382 177281438 /nfs/dbraw/zinc/28/14/38/177281438.db2.gz OPTCWYRXZDVCIT-ZETCQYMHSA-N 0 0 207.302 2.172 50 10 BECARN COC(=O)c1cncc(Oc2ccc(N)cc2)c1 ZINC000146738175 487891290 /nfs/dbraw/zinc/89/12/90/487891290.db2.gz SPPJUUNCUKYHSS-UHFFFAOYSA-N 0 0 244.250 2.243 50 10 BECARN CN(C)c1ccc(N=Nc2nc[nH]n2)cc1 ZINC000004338281 645206516 /nfs/dbraw/zinc/20/65/16/645206516.db2.gz IPCNWVBOSBWGHT-FYWRMAATSA-N 0 0 216.248 2.286 50 10 BECARN Cc1cc(NCc2ccccc2O)no1 ZINC000000040375 178173830 /nfs/dbraw/zinc/17/38/30/178173830.db2.gz MLTXKUCGMXDCPD-UHFFFAOYSA-N 0 0 204.229 2.301 50 10 BECARN Nc1ccc(Cn2nnc3ccccc32)cc1 ZINC000000170382 342679273 /nfs/dbraw/zinc/67/92/73/342679273.db2.gz GJSIHNFDWYIROW-UHFFFAOYSA-N 0 0 224.267 2.062 50 10 BECARN CCCc1cc(=O)oc2c(O)c(O)ccc12 ZINC000005547487 342765927 /nfs/dbraw/zinc/76/59/27/342765927.db2.gz PHPUSFBIYOLWBJ-UHFFFAOYSA-N 0 0 220.224 2.157 50 10 biogenic BECARN Cc1cncc(Oc2ccc(N)cc2)n1 ZINC000012370734 342850457 /nfs/dbraw/zinc/85/04/57/342850457.db2.gz OZPUGVATAOJVLW-UHFFFAOYSA-N 0 0 201.229 2.160 50 10 BECARN CC(C)(C)OC(=O)NCc1ccccc1O ZINC000022053456 343037571 /nfs/dbraw/zinc/03/75/71/343037571.db2.gz SAIZFIRMLDAPKH-UHFFFAOYSA-N 0 0 223.272 2.417 50 10 in-vitro BECARN Cc1ccc(O)c(CCc2ccc(O)c(O)c2)n1 ZINC000000186980 343268898 /nfs/dbraw/zinc/26/88/98/343268898.db2.gz JBPDBXISNBWIIF-UHFFFAOYSA-N 0 0 245.278 2.292 50 10 BECARN Nc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000038056443 343368427 /nfs/dbraw/zinc/36/84/27/343368427.db2.gz UHXWYRZDBITALP-UHFFFAOYSA-N 0 0 231.211 2.364 50 10 BECARN COC[C@H]1CCCN(c2ccc(N)cc2)C1 ZINC000234865488 343794719 /nfs/dbraw/zinc/79/47/19/343794719.db2.gz WGHFAYOXZZSSCP-NSHDSACASA-N 0 0 220.316 2.132 50 10 BECARN O=Cc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000004088117 358228175 /nfs/dbraw/zinc/22/81/75/358228175.db2.gz XBWFYFHSIFEXMY-UHFFFAOYSA-N 0 0 236.226 2.275 50 10 BECARN Nc1ccc(CC(=O)NCc2cccs2)cc1 ZINC000036667015 361375864 /nfs/dbraw/zinc/37/58/64/361375864.db2.gz CFZYYCWPHCAMAB-UHFFFAOYSA-N 0 0 246.335 2.189 50 10 BECARN O=C(Cc1ccccc1)c1ccc(O)c(O)c1O 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/nfs/dbraw/zinc/64/48/65/384644865.db2.gz JMNXSSAHFLUAIV-CCEZHUSRSA-N 0 0 218.264 2.135 50 10 BECARN C/C=C(\C)C(=O)N[C@H](C)Cc1ccc(O)c(O)c1 ZINC000186409850 384842213 /nfs/dbraw/zinc/84/22/13/384842213.db2.gz LYGORJWOLLIXFC-WXLQGSQKSA-N 0 0 249.310 2.111 50 10 BECARN O=C1c2ccncc2C(=O)c2c(F)ccc(F)c21 ZINC000034218589 385275175 /nfs/dbraw/zinc/27/51/75/385275175.db2.gz SCOHHAVQFVXLPO-UHFFFAOYSA-N 0 0 245.184 2.135 50 10 BECARN CC1(C)NN=C(c2ccccc2O)S1 ZINC000149414038 387652385 /nfs/dbraw/zinc/65/23/85/387652385.db2.gz BQUJFFQYLUPNLC-UHFFFAOYSA-N 0 0 208.286 2.126 50 10 BECARN C[C@@H]1C[C@@H]1c1ccc(C=C2SC(N)=NC2=O)o1 ZINC000096920946 388827195 /nfs/dbraw/zinc/82/71/95/388827195.db2.gz BLAXQRBFVKYIMD-YTMPCORTSA-N 0 0 248.307 2.332 50 10 BECARN CC(C)NC(=O)[C@H](C)Sc1nccs1 ZINC000048874844 411220034 /nfs/dbraw/zinc/22/00/34/411220034.db2.gz FIMGOIIGKJPHMY-ZETCQYMHSA-N 0 0 230.358 2.148 50 10 BECARN CC1(C)CC(=S)C=C(N2CCOCC2)C1 ZINC000101460455 167885296 /nfs/dbraw/zinc/88/52/96/167885296.db2.gz FSALARLWURQIHF-UHFFFAOYSA-N 0 0 225.357 2.392 50 10 BECARN CN1N=C(c2cc(Cl)ccc2O)CCC1=O ZINC000005510023 173204315 /nfs/dbraw/zinc/20/43/15/173204315.db2.gz NWBUJKHQJZLOCF-UHFFFAOYSA-N 0 0 238.674 2.002 50 10 BECARN CNC(=O)c1cc(C)n(-c2ccc(O)cc2)c1C ZINC000064554635 173309592 /nfs/dbraw/zinc/30/95/92/173309592.db2.gz ITDNNKOLWLAAGI-UHFFFAOYSA-N 0 0 244.294 2.159 50 10 BECARN C[C@@H]1[C@@H](C)CCCN1C(=O)Cc1ccc(N)cc1 ZINC000050562907 177092089 /nfs/dbraw/zinc/09/20/89/177092089.db2.gz MVCHDSAOLURIKN-NWDGAFQWSA-N 0 0 246.354 2.458 50 10 BECARN C=CC(=O)NCc1c(C)c2ccccc2n1C ZINC000888098917 583181162 /nfs/dbraw/zinc/18/11/62/583181162.db2.gz XNIIVLHIZXTQTA-UHFFFAOYSA-N 0 0 228.295 2.289 50 10 BECARN O=S(=O)(Nc1ccc(O)cc1)c1ccccc1 ZINC000000134049 342676347 /nfs/dbraw/zinc/67/63/47/342676347.db2.gz WHZPMLXZOSFAKY-UHFFFAOYSA-N 0 0 249.291 2.193 50 10 BECARN O=C1CSC(=S)N1CCc1ccccc1 ZINC000001045111 342696177 /nfs/dbraw/zinc/69/61/77/342696177.db2.gz VYNFNTKJZYOOPO-UHFFFAOYSA-N 0 0 237.349 2.089 50 10 BECARN Nc1ccc(OCCOc2ccc(N)cc2)cc1 ZINC000001785194 342712565 /nfs/dbraw/zinc/71/25/65/342712565.db2.gz HHDFKOSSEXYTJN-UHFFFAOYSA-N 0 0 244.294 2.309 50 10 BECARN O=C1NC(=S)SC1=C1CCCCC1 ZINC000005413237 342763250 /nfs/dbraw/zinc/76/32/50/342763250.db2.gz GFDLUSAUGSDHAD-UHFFFAOYSA-N 0 0 213.327 2.353 50 10 BECARN Nc1ccc(-n2cc(Br)cn2)cc1 ZINC000011920549 342844508 /nfs/dbraw/zinc/84/45/08/342844508.db2.gz HCCGFLDVFPCSOV-UHFFFAOYSA-N 0 0 238.088 2.217 50 10 BECARN Cc1ccc(O)c(N=Nc2nc[nH]n2)c1 ZINC000005541950 178783204 /nfs/dbraw/zinc/78/32/04/178783204.db2.gz JWYPYJVEWLPCGZ-WYMLVPIESA-N 0 0 203.205 2.234 50 10 BECARN CCOC(=O)/C=C/c1ccc(N(C)C)cc1 ZINC000001624849 188226093 /nfs/dbraw/zinc/22/60/93/188226093.db2.gz MNUCAAWKJBVDCA-JXMROGBWSA-N 0 0 219.284 2.329 50 10 BECARN Oc1ccc(F)cc1CNCC(F)(F)F ZINC000231788440 353655232 /nfs/dbraw/zinc/65/52/32/353655232.db2.gz HCEHJYUUHXCMAG-UHFFFAOYSA-N 0 0 223.169 2.183 50 10 BECARN Nc1ccc(Oc2ccc3c(c2)OCO3)nc1 ZINC000019843534 181723481 /nfs/dbraw/zinc/72/34/81/181723481.db2.gz JDLMNOVMXCXJLG-UHFFFAOYSA-N 0 0 230.223 2.185 50 10 BECARN Oc1ccccc1CNCC(F)(F)F ZINC000019485141 183302022 /nfs/dbraw/zinc/30/20/22/183302022.db2.gz FXMKWWDDFZOYGT-UHFFFAOYSA-N 0 0 205.179 2.044 50 10 BECARN O=c1oc2cc(O)c(O)cc2c2c1CCCC2 ZINC000000985399 383886596 /nfs/dbraw/zinc/88/65/96/383886596.db2.gz BYWQENRDUAFAAH-UHFFFAOYSA-N 0 0 232.235 2.083 50 10 biogenic BECARN O=C1c2ccccc2C(=O)C1(Cl)Cl ZINC000002567214 383976211 /nfs/dbraw/zinc/97/62/11/383976211.db2.gz YZFSRQKSNWFCSD-UHFFFAOYSA-N 0 0 215.035 2.240 50 10 BECARN Cc1ccc(C(=O)Nc2ccc(N)cc2)o1 ZINC000019093825 384510043 /nfs/dbraw/zinc/51/00/43/384510043.db2.gz ZNLDWGQJCVKSBK-UHFFFAOYSA-N 0 0 216.240 2.423 50 10 BECARN O=C1c2cccnc2-c2ccc([N+](=O)[O-])cc21 ZINC000000492913 384664013 /nfs/dbraw/zinc/66/40/13/384664013.db2.gz UHKGMCVBCVDFKM-UHFFFAOYSA-N 0 0 226.191 2.201 50 10 BECARN CN(C)c1nc(-c2ccc(O)c(O)c2)cs1 ZINC000057943094 384974313 /nfs/dbraw/zinc/97/43/13/384974313.db2.gz YIEJWTCKWXFWGE-UHFFFAOYSA-N 0 0 236.296 2.287 50 10 BECARN O=C(Nc1cccc(O)c1)c1ccc(O)c(O)c1 ZINC000227012094 385076691 /nfs/dbraw/zinc/07/66/91/385076691.db2.gz YJANPZQMTOSVNZ-UHFFFAOYSA-N 0 0 245.234 2.056 50 10 BECARN Nc1sccc1C(=O)NC1CCCCC1 ZINC000006830007 387925451 /nfs/dbraw/zinc/92/54/51/387925451.db2.gz VICUWNHRFRBFAD-UHFFFAOYSA-N 0 0 224.329 2.393 50 10 BECARN Nc1ccc(-n2cc(C(F)(F)F)cn2)cc1 ZINC000070018469 398123268 /nfs/dbraw/zinc/12/32/68/398123268.db2.gz BOPUAJHAGIAXKV-UHFFFAOYSA-N 0 0 227.189 2.473 50 10 BECARN Nc1n[nH]c(N)c1/N=N/c1ccccc1F ZINC000101911801 410802428 /nfs/dbraw/zinc/80/24/28/410802428.db2.gz MHCSFMGVRGGIQV-BUHFOSPRSA-N 0 0 220.211 2.129 50 10 BECARN CC1=NN(c2ccc(C)cc2)C(=O)C1C=O ZINC000100501577 168133560 /nfs/dbraw/zinc/13/35/60/168133560.db2.gz QINDUTLRWPDQKV-XFFZJAGNSA-N 0 0 216.240 2.159 50 10 BECARN CN(C(=O)Cc1ccc(N)cc1)c1ccccc1 ZINC000001750891 172315499 /nfs/dbraw/zinc/31/54/99/172315499.db2.gz QRLQEHRLYHBDCZ-UHFFFAOYSA-N 0 0 240.306 2.474 50 10 BECARN CN(C)c1ccc(CNC(=O)C2CCC2)cc1 ZINC000007910090 172552852 /nfs/dbraw/zinc/55/28/52/172552852.db2.gz PHPSTTIMHVDTTC-UHFFFAOYSA-N 0 0 232.327 2.169 50 10 BECARN CNC=C1C(=O)N(c2ccc(C)c(C)c2)N=C1C ZINC000004354790 172958636 /nfs/dbraw/zinc/95/86/36/172958636.db2.gz NULYSWUDYZQQEG-JYRVWZFOSA-N 0 0 243.310 2.129 50 10 BECARN COc1ccc(N(C)CCCF)c(OC)c1 ZINC000131725483 175136718 /nfs/dbraw/zinc/13/67/18/175136718.db2.gz COLJITYZWIWDRA-UHFFFAOYSA-N 0 0 227.279 2.500 50 10 BECARN COc1ccccc1N1C(=O)CSC1=S ZINC000001009753 175335519 /nfs/dbraw/zinc/33/55/19/175335519.db2.gz AUYJCFFLRJBPCJ-UHFFFAOYSA-N 0 0 239.321 2.060 50 10 BECARN C[C@@H]1CN(C=O)c2ccccc2NC1=S ZINC000000384196 176283218 /nfs/dbraw/zinc/28/32/18/176283218.db2.gz OHFUCZDYOBISQU-MRVPVSSYSA-N 0 0 220.297 2.038 50 10 BECARN Oc1ccccc1[C@@H]1CC(c2cccnc2)=NN1 ZINC000032500967 322898452 /nfs/dbraw/zinc/89/84/52/322898452.db2.gz GVHYUVUYNFYSNR-ZDUSSCGKSA-N 0 0 239.278 2.226 50 10 BECARN O=C1C=C(CO)OC(=NNc2ccccc2)C1=O ZINC000006227434 323235903 /nfs/dbraw/zinc/23/59/03/323235903.db2.gz IYAYXGSAATZYOC-BUHFOSPRSA-N 0 0 246.222 2.253 50 10 BECARN CC(C)(C)OC(=O)NCc1ccc(N)cc1 ZINC000000403427 342686790 /nfs/dbraw/zinc/68/67/90/342686790.db2.gz UXWQXBSQQHAGMG-UHFFFAOYSA-N 0 0 222.288 2.294 50 10 in-vitro BECARN Nc1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000000040631 342671004 /nfs/dbraw/zinc/67/10/04/342671004.db2.gz UGLIOSUKEZPTCF-UHFFFAOYSA-N 0 0 248.307 2.070 50 10 BECARN Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000003850741 342738445 /nfs/dbraw/zinc/73/84/45/342738445.db2.gz KHUFHLFHOQVFGB-UHFFFAOYSA-N 0 0 223.231 2.044 50 10 in-vivo BECARN Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000003874029 342738716 /nfs/dbraw/zinc/73/87/16/342738716.db2.gz XOGPDSATLSAZEK-UHFFFAOYSA-N 0 0 223.231 2.044 50 10 in-vitro BECARN C/C(=C\c1ccc(N(C)C)cc1)[N+](=O)[O-] ZINC000012342778 346894485 /nfs/dbraw/zinc/89/44/85/346894485.db2.gz XLLDXYINDPHTJG-CMDGGOBGSA-N 0 0 206.245 2.390 50 10 BECARN Nc1ccc(OCc2cn3ccccc3n2)cc1 ZINC000019399555 342947391 /nfs/dbraw/zinc/94/73/91/342947391.db2.gz TVJLDIGGBRVMKH-UHFFFAOYSA-N 0 0 239.278 2.496 50 10 BECARN Cc1ccc(C)n1-c1ccc(-n2cnnn2)cc1 ZINC000000299417 178509729 /nfs/dbraw/zinc/50/97/29/178509729.db2.gz LRZCKAACYZWRGA-UHFFFAOYSA-N 0 0 239.282 2.070 50 10 BECARN Nc1ccc(Oc2ncccc2[N+](=O)[O-])cc1 ZINC000038056442 343368564 /nfs/dbraw/zinc/36/85/64/343368564.db2.gz GECIETOJBRPOME-UHFFFAOYSA-N 0 0 231.211 2.364 50 10 BECARN Nc1ccc(OCc2noc(C3CC3)n2)cc1 ZINC000049338051 343596142 /nfs/dbraw/zinc/59/61/42/343596142.db2.gz HDERDDYHTLFLCM-UHFFFAOYSA-N 0 0 231.255 2.108 50 10 BECARN Cc1ccc(CN2C(=O)CSC2=S)cc1 ZINC000001104711 178562613 /nfs/dbraw/zinc/56/26/13/178562613.db2.gz ZEZSJEPMPURQRH-UHFFFAOYSA-N 0 0 237.349 2.355 50 10 BECARN O=[N+]([O-])c1c(Cl)cc2nonc2c1Cl ZINC000004834533 344485799 /nfs/dbraw/zinc/48/57/99/344485799.db2.gz KUNPAEZEACUAOQ-UHFFFAOYSA-N 0 0 233.998 2.438 50 10 BECARN Cc1cccc(C)c1NC(=O)NC(=O)CN=[N+]=[N-] ZINC000101353336 179040597 /nfs/dbraw/zinc/04/05/97/179040597.db2.gz ZKNQRSLEGVXNOQ-UHFFFAOYSA-N 0 0 247.258 2.262 50 10 BECARN CC[NH+](CC)Cc1c([O-])ccc(C(C)=O)c1O ZINC000031959952 350174222 /nfs/dbraw/zinc/17/42/22/350174222.db2.gz PYRLSMOFMVGQMX-UHFFFAOYSA-N 0 0 237.299 2.142 50 10 BECARN CC(=O)N(Cc1ccc(N)cc1)C(C)C ZINC000035365269 188111743 /nfs/dbraw/zinc/11/17/43/188111743.db2.gz DEEQXOVSHXCHDT-UHFFFAOYSA-N 0 0 206.289 2.026 50 10 BECARN CCc1cc(=O)oc2c1ccc([O-])c2C[NH+](C)C ZINC000000489255 359622103 /nfs/dbraw/zinc/62/21/03/359622103.db2.gz MJEVBCZXAOTUNA-UHFFFAOYSA-N 0 0 247.294 2.123 50 10 biogenic BECARN CC1=NO[C@@H](N=Nc2ccccc2)C1=O ZINC000252590127 363914425 /nfs/dbraw/zinc/91/44/25/363914425.db2.gz APGGTAYWMILCGD-SNVBAGLBSA-N 0 0 203.201 2.072 50 10 BECARN Nc1sccc1C(=O)NCc1ccccc1 ZINC000006529544 181821088 /nfs/dbraw/zinc/82/10/88/181821088.db2.gz AFEQNWXQUUZCCP-UHFFFAOYSA-N 0 0 232.308 2.260 50 10 BECARN Oc1ccccc1CNc1ccccn1 ZINC000000553314 183303329 /nfs/dbraw/zinc/30/33/29/183303329.db2.gz IIGHOJWCQPXLBR-UHFFFAOYSA-N 0 0 200.241 2.399 50 10 BECARN CCCCNC=C1SC(=S)N(CC)C1=O ZINC000006591819 384157794 /nfs/dbraw/zinc/15/77/94/384157794.db2.gz GTFMTMIDTBJMMP-BQYQJAHWSA-N 0 0 244.385 2.098 50 10 BECARN CC(=O)C(=NNc1ccccc1)C(C)=O ZINC000100020324 384608191 /nfs/dbraw/zinc/60/81/91/384608191.db2.gz KZPRCESDIPAEAE-OUKQBFOZSA-N 0 0 204.229 2.317 50 10 BECARN CC(=O)c1cccc(NC(=O)CN=[N+]=[N-])c1 ZINC000100021907 384611223 /nfs/dbraw/zinc/61/12/23/384611223.db2.gz AWGYJTGMOQPBHQ-UHFFFAOYSA-N 0 0 218.216 2.138 50 10 BECARN CCOC(=O)C(=NNc1ccccc1)C(C)=O ZINC000256012641 135098689 /nfs/dbraw/zinc/09/86/89/135098689.db2.gz YBKOBYPTHJKDFK-NSHDSACASA-N 0 0 234.255 2.291 50 10 BECARN CC(=O)C(C(=O)c1ccccc1)=S(C)C ZINC000006996178 397938951 /nfs/dbraw/zinc/93/89/51/397938951.db2.gz WJOMCDDRZVFVAZ-UHFFFAOYSA-N 0 0 222.309 2.159 50 10 BECARN COc1ccc(N=Nc2nc[nH]n2)cc1 ZINC000005243322 175050136 /nfs/dbraw/zinc/05/01/36/175050136.db2.gz PUFHASLUDJKALK-WYMLVPIESA-N 0 0 203.205 2.229 50 10 BECARN COc1ccccc1Oc1ccc(N)cn1 ZINC000000380427 175342876 /nfs/dbraw/zinc/34/28/76/175342876.db2.gz OBQXIUWONSOVRH-UHFFFAOYSA-N 0 0 216.240 2.465 50 10 BECARN C[C@@H]1CN=C(Nc2ccc(N)cc2)S1 ZINC000000086384 176324661 /nfs/dbraw/zinc/32/46/61/176324661.db2.gz OPTCWYRXZDVCIT-SSDOTTSWSA-N 0 0 207.302 2.172 50 10 BECARN C[C@@H]1C[C@H]1c1ccc(C=C2SC(N)=NC2=O)o1 ZINC000253419571 525503132 /nfs/dbraw/zinc/50/31/32/525503132.db2.gz BLAXQRBFVKYIMD-VACIDYQJSA-N 0 0 248.307 2.332 50 10 BECARN COc1ccc(N2CCCCC2)cc1N ZINC000022121988 536669265 /nfs/dbraw/zinc/66/92/65/536669265.db2.gz RFTXPGFOKHADON-UHFFFAOYSA-N 0 0 206.289 2.268 50 10 BECARN Cc1ccc(C=C2SC(=S)NC2=O)cc1 ZINC000001304776 178356243 /nfs/dbraw/zinc/35/62/43/178356243.db2.gz RAXPMQHOSGNELK-TWGQIWQCSA-N 0 0 235.333 2.484 50 10 BECARN Cc1cc(C)nc(N(C)c2ccc(N)cc2)n1 ZINC000000154215 342677798 /nfs/dbraw/zinc/67/77/98/342677798.db2.gz AYLAFPRFEFNRSP-UHFFFAOYSA-N 0 0 228.299 2.444 50 10 BECARN Cc1cc(C=O)c(C)n1-c1ccccn1 ZINC000000619538 342691101 /nfs/dbraw/zinc/69/11/01/342691101.db2.gz PQMMSSQLSQUPNY-UHFFFAOYSA-N 0 0 200.241 2.302 50 10 BECARN CN1C(=O)/C(=C/c2ccco2)SC1=S ZINC000001194726 342698101 /nfs/dbraw/zinc/69/81/01/342698101.db2.gz RZTWYYBSFGCMJM-ALCCZGGFSA-N 0 0 225.294 2.111 50 10 BECARN Nc1ccc(NC(=O)C2CCCC2)cc1 ZINC000008703428 342802867 /nfs/dbraw/zinc/80/28/67/342802867.db2.gz PWYSPESAJXQYHZ-UHFFFAOYSA-N 0 0 204.273 2.398 50 10 BECARN Cc1cc(=O)oc2c1ccc([O-])c2C[NH2+]C(C)C ZINC000032501335 343236658 /nfs/dbraw/zinc/23/66/58/343236658.db2.gz AVZAWDKDHLDPIF-UHFFFAOYSA-N 0 0 247.294 2.305 50 10 BECARN Nc1ccc(OCCc2ccncc2)cc1 ZINC000037662706 343350824 /nfs/dbraw/zinc/35/08/24/343350824.db2.gz HQEVPZRVPKMDCH-UHFFFAOYSA-N 0 0 214.268 2.285 50 10 BECARN O=[N+]([O-])c1c2nonc2c(Cl)cc1Cl ZINC000001304802 187408703 /nfs/dbraw/zinc/40/87/03/187408703.db2.gz SCVFVTLATGCDGT-UHFFFAOYSA-N 0 0 233.998 2.438 50 10 BECARN CC1(Br)C(=O)c2ccccc2C1=O ZINC000000039965 187755195 /nfs/dbraw/zinc/75/51/95/187755195.db2.gz BIMDSJFMUANEFX-UHFFFAOYSA-N 0 0 239.068 2.219 50 10 BECARN NC(=O)c1ccc(Oc2ccc(N)cc2)cc1 ZINC000019845883 181300805 /nfs/dbraw/zinc/30/08/05/181300805.db2.gz PGXRZMVBLFFQQS-UHFFFAOYSA-N 0 0 228.251 2.160 50 10 BECARN NC(=O)c1cccc(Oc2ccc(N)cc2)c1 ZINC000019845897 181305633 /nfs/dbraw/zinc/30/56/33/181305633.db2.gz MCPVWRXXEKBUQF-UHFFFAOYSA-N 0 0 228.251 2.160 50 10 BECARN NC1=NC(=O)C(=Cc2cccc(Cl)c2)S1 ZINC000006974446 181338071 /nfs/dbraw/zinc/33/80/71/181338071.db2.gz HVMYCINPEJXQSU-YVMONPNESA-N 0 0 238.699 2.269 50 10 BECARN Nc1sccc1C(=O)NCCc1ccccc1 ZINC000016973212 181820686 /nfs/dbraw/zinc/82/06/86/181820686.db2.gz QEFGHXMAGADYBL-UHFFFAOYSA-N 0 0 246.335 2.303 50 10 BECARN O=C1NC(=S)S/C1=C\c1ccc(F)cc1 ZINC000000977257 182794961 /nfs/dbraw/zinc/79/49/61/182794961.db2.gz BQOQSIQMDZUHKF-YVMONPNESA-N 0 0 239.296 2.315 50 10 BECARN Oc1ccc(-c2cn3c(n2)SCC3)cc1O ZINC000000446570 183264704 /nfs/dbraw/zinc/26/47/04/183264704.db2.gz 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BECARN CCC(=O)NCc1ccc(N2CCCC2)cc1 ZINC000049740421 168233360 /nfs/dbraw/zinc/23/33/60/168233360.db2.gz WTVFENFXDXNTPW-UHFFFAOYSA-N 0 0 232.327 2.313 50 10 BECARN CCNC(=O)c1ccc(-n2c(C)ccc2C)nc1 ZINC000064552776 170100968 /nfs/dbraw/zinc/10/09/68/170100968.db2.gz ZCABKQIUQAIZKV-UHFFFAOYSA-N 0 0 243.310 2.239 50 10 BECARN COc1cccc(CNc2nccs2)c1O ZINC000000206238 175269170 /nfs/dbraw/zinc/26/91/70/175269170.db2.gz BBCYPLDJAJKESM-UHFFFAOYSA-N 0 0 236.296 2.469 50 10 BECARN COc1cccc(Oc2ccc(N)cn2)c1 ZINC000000316806 175284921 /nfs/dbraw/zinc/28/49/21/175284921.db2.gz MZXBOWPVJDFSKP-UHFFFAOYSA-N 0 0 216.240 2.465 50 10 BECARN COC(=O)c1sc2nc(C)cc(C)c2c1N ZINC000000206364 342680109 /nfs/dbraw/zinc/68/01/09/342680109.db2.gz ZMZJLJJFYBUPKH-UHFFFAOYSA-N 0 0 236.296 2.282 50 10 BECARN O=C(c1ccccc1)c1ccc(O)c(O)c1 ZINC000000262158 342681681 /nfs/dbraw/zinc/68/16/81/342681681.db2.gz ARWCZKJISXFBGI-UHFFFAOYSA-N 0 0 214.220 2.329 50 10 BECARN O=C1CSC(=S)N1Cc1ccccc1 ZINC000001041008 342696240 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10 BECARN CCC1=S=C(N(C)C)SC1=S ZINC000334138467 386526960 /nfs/dbraw/zinc/52/69/60/386526960.db2.gz DTQFTECKOIIGHA-UHFFFAOYSA-N 0 0 205.373 2.025 50 10 BECARN C[C@@H]1C[C@@H]1c1ccc(C=C2SC(N)=NC2=O)o1 ZINC000010219638 388102268 /nfs/dbraw/zinc/10/22/68/388102268.db2.gz BLAXQRBFVKYIMD-ORRWNSOMSA-N 0 0 248.307 2.332 50 10 BECARN CN(C)c1ccc(/C=C/CN2CCOCC2)cc1 ZINC000023281450 397977669 /nfs/dbraw/zinc/97/76/69/397977669.db2.gz PCSCBFBHLUAUTB-ONEGZZNKSA-N 0 0 246.354 2.098 50 10 BECARN CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O ZINC000013306865 166449928 /nfs/dbraw/zinc/44/99/28/166449928.db2.gz DPHUWDIXHNQOSY-UHFFFAOYSA-N 0 0 240.214 2.258 50 10 investigational BECARN CC(C)NC(=O)c1ccc(/N=N/N(C)C)cc1 ZINC000017062578 167086312 /nfs/dbraw/zinc/08/63/12/167086312.db2.gz IBGBKYORPFAEBZ-CCEZHUSRSA-N 0 0 234.303 2.385 50 10 BECARN CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\N(C)C ZINC000012368675 168134315 /nfs/dbraw/zinc/13/43/15/168134315.db2.gz NDUXQUUOMHAQDG-LCYFTJDESA-N 0 0 243.310 2.163 50 10 BECARN 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240.262 2.159 50 10 BECARN COCc1cc(CNCC(F)F)ccc1OC ZINC000012396095 342851339 /nfs/dbraw/zinc/85/13/39/342851339.db2.gz ZKQDXYHXUUWNEI-UHFFFAOYSA-N 0 0 245.269 2.196 50 10 BECARN Nc1ccc(COCC(F)(F)F)cc1 ZINC000020282530 342980235 /nfs/dbraw/zinc/98/02/35/342980235.db2.gz PIGIRAKZYCRBBC-UHFFFAOYSA-N 0 0 205.179 2.348 50 10 BECARN CCS(=O)(=O)Nc1cc(Cl)c(O)cc1C ZINC000011691677 344682876 /nfs/dbraw/zinc/68/28/76/344682876.db2.gz PCXVHHSZCUYOLX-UHFFFAOYSA-N 0 0 249.719 2.116 50 10 BECARN CC(C)=C1C(=O)NN(c2ccc(C)c(C)c2)C1=O ZINC000005015160 344901277 /nfs/dbraw/zinc/90/12/77/344901277.db2.gz QMZRTCPAHCUITG-UHFFFAOYSA-N 0 0 244.294 2.018 50 10 BECARN Cc1cccc([C@@H]2SC(=S)NC2=O)c1C ZINC000001319318 179191490 /nfs/dbraw/zinc/19/14/90/179191490.db2.gz TVCAPXFFTYXWCJ-VIFPVBQESA-N 0 0 237.349 2.492 50 10 BECARN Cc1nn(-c2ccc(N)cc2)c(C)c1C ZINC000039255087 180328310 /nfs/dbraw/zinc/32/83/10/180328310.db2.gz AHNBIAXAROQNAM-UHFFFAOYSA-N 0 0 201.273 2.380 50 10 BECARN Cc1nn(C)c(C)c1Cc1ccc(N)cc1 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/nfs/dbraw/zinc/72/01/24/181720124.db2.gz LOCTYHIHNCOYJZ-UHFFFAOYSA-N 0 0 228.251 2.070 50 10 BECARN O=C(C(=O)c1ccccc1[O-])c1ccccc1[O-] ZINC000038392758 384084524 /nfs/dbraw/zinc/08/45/24/384084524.db2.gz AGAURCCLJKMAEJ-UHFFFAOYSA-N 0 0 242.230 2.163 50 10 BECARN C[C@H]([NH2+]Cc1cc2ccccc2cc1O)C(=O)[O-] ZINC000004336031 384058250 /nfs/dbraw/zinc/05/82/50/384058250.db2.gz GLMYDSFNVWNJQN-VIFPVBQESA-N 0 0 245.278 2.108 50 10 BECARN Nc1noc(N)c1/N=N/c1ccccc1 ZINC000004342625 384058263 /nfs/dbraw/zinc/05/82/63/384058263.db2.gz IRBYVDQDSTVWIG-OUKQBFOZSA-N 0 0 203.205 2.254 50 10 BECARN O=Cc1ccc([O-])c(C[NH+]2CCCCC2)c1 ZINC000019735605 384534707 /nfs/dbraw/zinc/53/47/07/384534707.db2.gz ANOQAWNFSFYKLF-UHFFFAOYSA-N 0 0 219.284 2.191 50 10 BECARN CCN(CC)c1ccc(CN2CCOCC2)cc1 ZINC000019632652 384531437 /nfs/dbraw/zinc/53/14/37/384531437.db2.gz ZTEWRDIKOFWLDY-UHFFFAOYSA-N 0 0 248.370 2.365 50 10 BECARN CN(CC1CCOCC1)c1ccc(N)cc1 ZINC000060393419 385084354 /nfs/dbraw/zinc/08/43/54/385084354.db2.gz 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Nc1ccc(Oc2ccc(N)c(N)c2)cc1 ZINC000000267305 342681720 /nfs/dbraw/zinc/68/17/20/342681720.db2.gz MPKIJEUTPZPJFP-UHFFFAOYSA-N 0 0 215.256 2.226 50 10 BECARN O=C1CSC(=S)N1Cc1cccs1 ZINC000001045883 342696266 /nfs/dbraw/zinc/69/62/66/342696266.db2.gz OJPJNAMXOKOFHF-UHFFFAOYSA-N 0 0 229.351 2.108 50 10 BECARN CCOc1ccc(OCC)c(C(=O)C(C)=O)c1 ZINC000002845604 342727248 /nfs/dbraw/zinc/72/72/48/342727248.db2.gz YRQLESBAMUDILX-UHFFFAOYSA-N 0 0 236.267 2.256 50 10 BECARN O=C1NC(=S)S/C1=C\[C@@H]1CC=CCC1 ZINC000006185669 342774685 /nfs/dbraw/zinc/77/46/85/342774685.db2.gz FEBBHDNTSBKWQL-QHRPWQPMSA-N 0 0 225.338 2.375 50 10 BECARN Fc1cccc(/N=N/N2CCOCC2)c1 ZINC000014628754 342882884 /nfs/dbraw/zinc/88/28/84/342882884.db2.gz KQTXOAAJYZGRNB-OUKQBFOZSA-N 0 0 209.224 2.157 50 10 BECARN CC(=O)C1C(C)=NN(c2ccccc2)C1=O ZINC000100408572 398335150 /nfs/dbraw/zinc/33/51/50/398335150.db2.gz PJAOQXCMQQJOMV-LUAWRHEFSA-N 0 0 216.240 2.241 50 10 BECARN O=C1NC(=S)S/C1=C\[C@H]1CC=CCC1 ZINC000025626647 343093828 /nfs/dbraw/zinc/09/38/28/343093828.db2.gz FEBBHDNTSBKWQL-VQKCLUMFSA-N 0 0 225.338 2.375 50 10 BECARN Cc1cccc(N2C(=O)CSC2=S)c1 ZINC000001009749 179120937 /nfs/dbraw/zinc/12/09/37/179120937.db2.gz SWXZAZUMBRCACD-UHFFFAOYSA-N 0 0 223.322 2.360 50 10 BECARN Cn1ccc2c1nccc2-c1cncnc1 ZINC000072161356 180714269 /nfs/dbraw/zinc/71/42/69/180714269.db2.gz NZINZXYDAHJTFQ-UHFFFAOYSA-N 0 0 210.240 2.030 50 10 BECARN NC=C1C=C(c2ccccc2)OC1=S ZINC000100499450 181184088 /nfs/dbraw/zinc/18/40/88/181184088.db2.gz YYGIHQMKADABMG-VQHVLOKHSA-N 0 0 203.266 2.228 50 10 BECARN CNC(=O)[C@H]1CCCN1N=Nc1ccc(C)cc1 ZINC000252635728 364664230 /nfs/dbraw/zinc/66/42/30/364664230.db2.gz XABKKTWDIUFWKP-GFCCVEGCSA-N 0 0 246.314 2.204 50 10 BECARN Nc1ccc(Oc2ccn3ncnc3c2)cc1 ZINC000201989367 369404964 /nfs/dbraw/zinc/40/49/64/369404964.db2.gz NFQOPWXJPJPWLE-UHFFFAOYSA-N 0 0 226.239 2.104 50 10 BECARN Nc1ccc(Nc2ccncc2[N+](=O)[O-])cc1 ZINC000004982346 181720221 /nfs/dbraw/zinc/72/02/21/181720221.db2.gz QMHRHIGZPPXSDO-UHFFFAOYSA-N 0 0 230.227 2.316 50 10 BECARN Oc1ccc(Cc2ccccc2)c(O)c1O ZINC000033861529 183271565 /nfs/dbraw/zinc/27/15/65/183271565.db2.gz UJWRVYWLRMVCIR-UHFFFAOYSA-N 0 0 216.236 2.394 50 10 BECARN C[C@@H]1SC(=S)N(c2ccccc2)C1=O ZINC000001225424 383890857 /nfs/dbraw/zinc/89/08/57/383890857.db2.gz WKBKYNUBRWILMY-ZETCQYMHSA-N 0 0 223.322 2.440 50 10 BECARN Nc1sccc1C(=O)NC1CCCC1 ZINC000002522261 383969772 /nfs/dbraw/zinc/96/97/72/383969772.db2.gz WDQAZLDCCHSYON-UHFFFAOYSA-N 0 0 210.302 2.003 50 10 BECARN COC(=O)c1cc(Oc2ccc(N)cc2)ccn1 ZINC000090738677 384072775 /nfs/dbraw/zinc/07/27/75/384072775.db2.gz LKNOOBDGFHXDIE-UHFFFAOYSA-N 0 0 244.250 2.243 50 10 BECARN N#[N+][N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000004794727 384079597 /nfs/dbraw/zinc/07/95/97/384079597.db2.gz WQBQDHDUGLLGHT-UHFFFAOYSA-N 0 0 217.637 2.339 50 10 BECARN Cc1nc([N-][NH+]=C2C=CC(=O)C=C2)n[nH]1 ZINC000100262507 384294386 /nfs/dbraw/zinc/29/43/86/384294386.db2.gz ZEUCMUNWWGISSI-WYMLVPIESA-N 0 0 203.205 2.234 50 10 BECARN Cc1cc(C(=O)Nc2ccc(N)cc2)co1 ZINC000019093821 384508754 /nfs/dbraw/zinc/50/87/54/384508754.db2.gz GUTHXYNNQOQQPP-UHFFFAOYSA-N 0 0 216.240 2.423 50 10 BECARN O=C1c2nc3ccccn3c2C(=O)c2ccccc21 ZINC000001457678 386998919 /nfs/dbraw/zinc/99/89/19/386998919.db2.gz ODZICWQLLDFFSS-UHFFFAOYSA-N 0 0 248.241 2.110 50 10 BECARN CC(=O)NCc1ccc(N2CCCCC2)cc1 ZINC000012379537 132321393 /nfs/dbraw/zinc/32/13/93/132321393.db2.gz WVKLNCCFZXTRIU-UHFFFAOYSA-N 0 0 232.327 2.313 50 10 BECARN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1C=O ZINC000100989396 410679659 /nfs/dbraw/zinc/67/96/59/410679659.db2.gz SREXIBBFHBZZHA-KPKJPENVSA-N 0 0 230.267 2.468 50 10 BECARN CC1(N2CCCCC2)C(=O)c2ccccc2C1=O ZINC000059888871 168055663 /nfs/dbraw/zinc/05/56/63/168055663.db2.gz NYRRKTDIRMAVDF-UHFFFAOYSA-N 0 0 243.306 2.310 50 10 BECARN CN(C)/C=C1/C=C(c2ccccc2)OC1=O ZINC000032455542 172351326 /nfs/dbraw/zinc/35/13/26/172351326.db2.gz FUUCTFSVJSWKLR-LUAWRHEFSA-N 0 0 215.252 2.030 50 10 BECARN CN(C)c1ccc(CNC(=O)c2ccoc2)cc1 ZINC000012538322 172552918 /nfs/dbraw/zinc/55/29/18/172552918.db2.gz YRCGNRJGPUUXSQ-UHFFFAOYSA-N 0 0 244.294 2.276 50 10 BECARN COc1ccc(COc2cccnc2N)cc1 ZINC000000084076 175114354 /nfs/dbraw/zinc/11/43/54/175114354.db2.gz LVATUHXCUVGRKS-UHFFFAOYSA-N 0 0 230.267 2.251 50 10 BECARN CSC(=S)NCc1cccs1 ZINC000000039591 175442172 /nfs/dbraw/zinc/44/21/72/175442172.db2.gz OKQRLICNBQOAJD-UHFFFAOYSA-N 0 0 203.357 2.486 50 10 BECARN Cc1ccc(/N=N/c2c(N)n[nH]c2N)cc1 ZINC000018223118 178359155 /nfs/dbraw/zinc/35/91/55/178359155.db2.gz MDJILMQDTKUXND-BUHFOSPRSA-N 0 0 216.248 2.298 50 10 BECARN Nc1ccc(NC(=O)c2ccc(N)cc2)cc1 ZINC000000057106 342671909 /nfs/dbraw/zinc/67/19/09/342671909.db2.gz XPAQFJJCWGSXGJ-UHFFFAOYSA-N 0 0 227.267 2.103 50 10 BECARN O=C1NC(=S)S/C1=C\c1cccs1 ZINC000001033062 342696189 /nfs/dbraw/zinc/69/61/89/342696189.db2.gz XLYORYAUKZCBPS-XQRVVYSFSA-N 0 0 227.335 2.237 50 10 BECARN Nc1ccc(NC(=O)Nc2ccc(N)cc2)cc1 ZINC000001706915 342710149 /nfs/dbraw/zinc/71/01/49/342710149.db2.gz MAPWYRGGJSHAAU-UHFFFAOYSA-N 0 0 242.282 2.495 50 10 BECARN Nc1ccc(Cn2cc(Cl)cn2)cc1 ZINC000004245378 342745280 /nfs/dbraw/zinc/74/52/80/342745280.db2.gz ZWVCRULBPPLGSR-UHFFFAOYSA-N 0 0 207.664 2.167 50 10 BECARN O=C1NC(=S)SC1=Cc1ccccc1O ZINC000002536853 342723313 /nfs/dbraw/zinc/72/33/13/342723313.db2.gz ZROKEZLWNZKNSJ-VMPITWQZSA-N 0 0 237.305 2.292 50 10 BECARN Cc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1 ZINC000003190209 342731304 /nfs/dbraw/zinc/73/13/04/342731304.db2.gz LWXAMCVRKGTPEK-UHFFFAOYSA-N 0 0 246.262 2.215 50 10 BECARN Cc1ccc(C)n1-c1ccc(C(N)=O)cc1 ZINC000004620816 342749776 /nfs/dbraw/zinc/74/97/76/342749776.db2.gz VKYBNEKCSPJPNM-UHFFFAOYSA-N 0 0 214.268 2.193 50 10 BECARN CC[NH+](CC)Cc1cc(C(C)=O)ccc1[O-] ZINC000020268099 342979701 /nfs/dbraw/zinc/97/97/01/342979701.db2.gz WAEQXRCDSKZJNU-UHFFFAOYSA-N 0 0 221.300 2.437 50 10 BECARN CN(C)c1ccc(/C=C2\CCOC2=O)cc1 ZINC000001591955 346450822 /nfs/dbraw/zinc/45/08/22/346450822.db2.gz GQHNDMLBKQUGIZ-PKNBQFBNSA-N 0 0 217.268 2.083 50 10 BECARN Cc1nn(C)c(C)c1N=Nc1[nH]cnc1[N+](=O)[O-] ZINC000004478085 180333452 /nfs/dbraw/zinc/33/34/52/180333452.db2.gz MLZHLVHZKYGGRD-OUKQBFOZSA-N 0 0 249.234 2.084 50 10 BECARN COc1ccc(CNc2cc(C)on2)c(O)c1 ZINC000002544780 188100997 /nfs/dbraw/zinc/10/09/97/188100997.db2.gz FZWDCPDAWWUSEK-UHFFFAOYSA-N 0 0 234.255 2.309 50 10 BECARN O=S1(=O)Nc2ccc(O)cc2-c2ccccc21 ZINC000005729561 357337564 /nfs/dbraw/zinc/33/75/64/357337564.db2.gz LFLOGQYVKQABBB-UHFFFAOYSA-N 0 0 247.275 2.173 50 10 BECARN CCc1c(C)c2cc(O)c(O)cc2oc1=O ZINC000011765923 357445183 /nfs/dbraw/zinc/44/51/83/357445183.db2.gz CYKBBPDQSAVNHN-UHFFFAOYSA-N 0 0 220.224 2.075 50 10 BECARN NC(=S)N/N=N/c1ccc(Cl)cc1 ZINC000006415191 181318794 /nfs/dbraw/zinc/31/87/94/181318794.db2.gz HPBAJYADQMYQNF-UHFFFAOYSA-N 0 0 214.681 2.172 50 10 BECARN Cc1ccc2c(c1O)C(=O)c1ccccc1C2=O ZINC000004783164 368862896 /nfs/dbraw/zinc/86/28/96/368862896.db2.gz CZODYZFOLUNSFR-UHFFFAOYSA-N 0 0 238.242 2.476 50 10 biogenic,in-vitro BECARN Oc1ccccc1CNc1nccs1 ZINC000000396729 183303211 /nfs/dbraw/zinc/30/32/11/183303211.db2.gz FUVLIIWCXQIRQM-UHFFFAOYSA-N 0 0 206.270 2.461 50 10 BECARN C[C@@H]([NH2+]Cc1cc2ccccc2cc1O)C(=O)[O-] ZINC000000080965 383825201 /nfs/dbraw/zinc/82/52/01/383825201.db2.gz GLMYDSFNVWNJQN-SECBINFHSA-N 0 0 245.278 2.108 50 10 BECARN O=C(C(=O)c1ccc(O)cc1)c1ccc(O)cc1 ZINC000002924369 383993484 /nfs/dbraw/zinc/99/34/84/383993484.db2.gz FMYXOBBPXQZKKY-UHFFFAOYSA-N 0 0 242.230 2.163 50 10 BECARN Nc1ncccc1OCc1ccccc1 ZINC000018996118 384510895 /nfs/dbraw/zinc/51/08/95/384510895.db2.gz NMCBWICNRJLKKM-UHFFFAOYSA-N 0 0 200.241 2.243 50 10 in-vivo BECARN COc1ccc(CNc2nccs2)c(O)c1 ZINC000000206240 384516757 /nfs/dbraw/zinc/51/67/57/384516757.db2.gz HVVLVUPKVBHQTF-UHFFFAOYSA-N 0 0 236.296 2.469 50 10 BECARN CC(C)=CC(=O)NCc1ccc(N(C)C)cc1 ZINC000024378335 384820169 /nfs/dbraw/zinc/82/01/69/384820169.db2.gz YMZITMQQPVUOBX-UHFFFAOYSA-N 0 0 232.327 2.335 50 10 BECARN CNC=C1C(=O)N(c2cccc(Cl)c2)N=C1C ZINC000101114458 410749962 /nfs/dbraw/zinc/74/99/62/410749962.db2.gz YKROWJUKVIZTPE-YRNVUSSQSA-N 0 0 249.701 2.166 50 10 BECARN CC1=NO[C@H](N=Nc2ccccc2)C1=O ZINC000101149892 168136156 /nfs/dbraw/zinc/13/61/56/168136156.db2.gz APGGTAYWMILCGD-IUZMTQGWSA-N 0 0 203.201 2.072 50 10 BECARN COc1ccc(N=Nc2nc[nH]n2)c(OC)c1 ZINC000006453961 175050147 /nfs/dbraw/zinc/05/01/47/175050147.db2.gz GPUCAPSMFSQSDX-FYWRMAATSA-N 0 0 233.231 2.237 50 10 BECARN COc1cccc2c1C(=O)c1ccccc1C2=O ZINC000003875551 175300952 /nfs/dbraw/zinc/30/09/52/175300952.db2.gz CQGDBBBZCJYDRY-UHFFFAOYSA-N 0 0 238.242 2.471 50 10 biogenic BECARN CCOC(=O)C1CCN(c2ccc(N)cc2)CC1 ZINC000000169809 535603942 /nfs/dbraw/zinc/60/39/42/535603942.db2.gz JXCDVJXPSHIHLP-UHFFFAOYSA-N 0 0 248.326 2.048 50 10 BECARN Cc1ccc(O)c(CCc2ccc(N)cc2)n1 ZINC000000186987 642751479 /nfs/dbraw/zinc/75/14/79/642751479.db2.gz ZXLBJCOZJNHUJN-UHFFFAOYSA-N 0 0 228.295 2.463 50 10 BECARN