smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)OC[C@@H](C)[C@H]1CN(C(C)=O)C1=O ZINC000026375709 187255416 /nfs/dbraw/zinc/25/54/16/187255416.db2.gz TWPALAPCKZMGFE-HZGVNTEJSA-N 0 0 213.233 0.191 1 0 BCAFRN CC(=O)Oc1ccccc1C(=O)OCC(N)=O ZINC000027766149 187255687 /nfs/dbraw/zinc/25/56/87/187255687.db2.gz KVNWJGCJKBJLRM-UHFFFAOYSA-N 0 0 237.211 0.254 1 0 BCAFRN CN(C)c1n[n+]([O-])c2cc3c(cc2[n+]1[O-])CCC3 ZINC000169294444 187303529 /nfs/dbraw/zinc/30/35/29/187303529.db2.gz JSOBPETVCSFHQD-UHFFFAOYSA-N 0 0 246.270 0.056 1 0 BCAFRN C[C@@H](O)/C=C/[C@@]1(O)[C@H](C)CC(=O)C[C@]1(C)CO ZINC000095909509 290754826 /nfs/dbraw/zinc/75/48/26/290754826.db2.gz RLKZNMMKYFJAPM-UVJNOFBYSA-N 0 0 242.315 0.652 1 0 biogenic,in-vitro BCAFRN O=C1C=C(c2ccccc2)[C@@H](CO)CN1 ZINC000205430400 347443879 /nfs/dbraw/zinc/44/38/79/347443879.db2.gz ILCARLOTVRSCFQ-SNVBAGLBSA-N 0 0 203.241 0.808 2 0 BCAFRN CC(C)(CO)CN1Cc2ccccc2C1(O)O ZINC000205428818 347444013 /nfs/dbraw/zinc/44/40/13/347444013.db2.gz JMOFKVNMISZMKX-UHFFFAOYSA-N 0 0 237.299 0.616 2 0 BCAFRN CC(C)(C)OC(=O)N1CCC(NC(N)N)CC1 ZINC000205437508 347445412 /nfs/dbraw/zinc/44/54/12/347445412.db2.gz UMZYKRHOIVOVHG-UHFFFAOYSA-N 0 0 244.339 0.177 2 0 BCAFRN CC(C)(C)OC(=O)N1C=C2CNN[C@@H]2CC1 ZINC000205437264 347445479 /nfs/dbraw/zinc/44/54/79/347445479.db2.gz GNIOJXDQPNQFSG-SECBINFHSA-N 0 0 225.292 0.988 2 0 BCAFRN NC(N)(O)c1c2nsnc2ccc1Cl ZINC000205477469 348529992 /nfs/dbraw/zinc/52/99/92/348529992.db2.gz XNZFDZPHEHXBOA-UHFFFAOYSA-N 0 0 230.680 0.365 2 0 BCAFRN CCCCC(=O)Nc1nc2[nH]cnc2c(=O)[nH]1 ZINC000026570805 168628748 /nfs/dbraw/zinc/62/87/48/168628748.db2.gz PJNMEDPAAGEGLE-UHFFFAOYSA-N 0 0 235.247 0.775 1 0 BCAFRN Cc1nn(C)c2c1N=CN1C[C@H](C)N=C21 ZINC000027524174 180361878 /nfs/dbraw/zinc/36/18/78/180361878.db2.gz KQZHDUGJLSEGCD-LURJTMIESA-N 0 0 203.249 0.853 1 0 BCAFRN CC(=O)Nc1ccc(C(=O)[O-])cc1NC(N)=[NH2+] ZINC000000006507 188271581 /nfs/dbraw/zinc/27/15/81/188271581.db2.gz UDQJOWCVSMIZJP-UHFFFAOYSA-N 0 0 236.231 0.649 1 0 BCAFRN C[C@H](O)[NH2+][C@]1(C)C=C(N)C([N+](=O)[O-])=CC1 ZINC000205467438 491096846 /nfs/dbraw/zinc/09/68/46/491096846.db2.gz BHNIOHZISYEWQF-RCOVLWMOSA-N 0 0 213.237 0.080 2 0 BCAFRN NC(=O)c1csc([C@H]2CC[C@@H](CO)O2)n1 ZINC000001620249 181312991 /nfs/dbraw/zinc/31/29/91/181312991.db2.gz BOSXZRVOIJIWQV-CAHLUQPWSA-N 0 0 228.273 0.454 1 0 BCAFRN Nc1ccn([C@@H]2C[C@@H](CO)C(F)(F)C2)c(=O)n1 ZINC000040584608 181760337 /nfs/dbraw/zinc/76/03/37/181760337.db2.gz CUPIKSYSCIGZKX-NKWVEPMBSA-N 0 0 245.229 0.404 1 0 BCAFRN Nc1nc2nc(-c3ccccc3)cnc2c(=O)[nH]1 ZINC000006557713 181795577 /nfs/dbraw/zinc/79/55/77/181795577.db2.gz RDYYLNCQGKSABF-UHFFFAOYSA-N 0 0 239.238 0.962 1 0 BCAFRN Nc1nc2c(Cc3ccncc3)c[nH]c2c(=O)[nH]1 ZINC000013798513 181790678 /nfs/dbraw/zinc/79/06/78/181790678.db2.gz MABQSTXKBLIFAR-UHFFFAOYSA-N 0 0 241.254 0.819 1 0 BCAFRN Nc1ncnc2c1ncn2[C@@H]1CCC[C@@H]1CO ZINC000003581839 181809974 /nfs/dbraw/zinc/80/99/74/181809974.db2.gz SKHQGPMILDEHMB-HTQZYQBOSA-N 0 0 233.275 0.742 1 0 BCAFRN O=C(C1=CS[C@H]2CC(=O)N12)N1CCCC1 ZINC000027520167 181860154 /nfs/dbraw/zinc/86/01/54/181860154.db2.gz UYFGVADUVUYAFU-VIFPVBQESA-N 0 0 224.285 0.755 1 0 BCAFRN O=C1[C@H]2C[C@H]3C=C[C@@]2(O3)[C@@H]2OCCCN12 ZINC000036386576 182841768 /nfs/dbraw/zinc/84/17/68/182841768.db2.gz CCYRUHJYRXIXPO-HZQMYPQZSA-N 0 0 207.229 0.289 3 0 BCAFRN O=S1(=O)CCOCCN1Cc1ccccc1 ZINC000015934988 182909874 /nfs/dbraw/zinc/90/98/74/182909874.db2.gz FARTVQRGKMXOFM-UHFFFAOYSA-N 0 0 241.312 0.849 3 0 BCAFRN O=S1(=O)N[C@@H](c2ccc(O)cc2)CCO1 ZINC000012473026 182915578 /nfs/dbraw/zinc/91/55/78/182915578.db2.gz GGBKNTQDZLPWHD-SECBINFHSA-N 0 0 229.257 0.688 3 0 BCAFRN O=c1oc2ncccc2n1CCN1CCOCC1 ZINC000028261889 183012584 /nfs/dbraw/zinc/01/25/84/183012584.db2.gz WMBKNLQADCJVTB-UHFFFAOYSA-N 0 0 249.270 0.322 1 0 BCAFRN CCCC[C@@H]1OC(=O)C(O)=C1C(=O)OC ZINC000028341635 168977157 /nfs/dbraw/zinc/97/71/57/168977157.db2.gz AWFIFANCIVATPW-BQBZGAKWSA-N 0 0 214.217 0.460 1 0 BCAFRN O=c1[nH]c(=S)ccn1[C@H]1C[C@H](F)[C@@H](CO)O1 ZINC000003804273 183158374 /nfs/dbraw/zinc/15/83/74/183158374.db2.gz IBXDXUUOUSLXBN-SHYZEUOFSA-N 0 0 246.263 0.936 1 0 BCAFRN O=S1(=O)c2ccccc2N(O)C2=NCCN21 ZINC000000019372 132312377 /nfs/dbraw/zinc/31/23/77/132312377.db2.gz BHULGWJJXCJGQB-UHFFFAOYSA-N 0 0 239.256 0.256 1 0 BCAFRN CCN1CN(C)S(=O)(=O)c2ncccc21 ZINC000013555674 132322109 /nfs/dbraw/zinc/32/21/09/132322109.db2.gz SZEQATXOBMNYNZ-UHFFFAOYSA-N 0 0 227.289 0.500 1 0 BCAFRN CC1=C2C(=O)N[C@H](N)N=C2N(CC(C)C)C=C1 ZINC000027424405 168090379 /nfs/dbraw/zinc/09/03/79/168090379.db2.gz JFHPIYDRBRORCK-GFCCVEGCSA-N 0 0 234.303 0.559 1 0 BCAFRN CC1=C[C@]2(C)O[C@@H]3C(=O)N(C)C(=O)[C@H]3[C@H]2N=C1 ZINC000195133403 168132059 /nfs/dbraw/zinc/13/20/59/168132059.db2.gz WONHXFFEUTVEGY-SREGZZRCSA-N 0 0 234.255 0.158 1 0 BCAFRN CCC(=O)[C@@H](C)C(=O)SCCNC(C)=O ZINC000028709083 168250637 /nfs/dbraw/zinc/25/06/37/168250637.db2.gz GDHGANMRDVHIRM-SSDOTTSWSA-N 0 0 231.317 0.998 1 0 BCAFRN CCNc1n[n+]([O-])c2cc(F)ccc2[n+]1[O-] ZINC000103068090 170175284 /nfs/dbraw/zinc/17/52/84/170175284.db2.gz QVMSVONROPAWFZ-UHFFFAOYSA-N 0 0 224.195 0.073 1 0 BCAFRN CCOC(=O)/C=C/c1cnn(C)c(=O)c1 ZINC000028825765 170183111 /nfs/dbraw/zinc/18/31/11/170183111.db2.gz DLTUFLNPQITHFH-SNAWJCMRSA-N 0 0 208.217 0.357 1 0 BCAFRN CCOC(=O)C1=CC[C@H]2C(=O)N(CC)C(=O)[C@H]12 ZINC000169340415 170191440 /nfs/dbraw/zinc/19/14/40/170191440.db2.gz BGUYAIUOFIANID-APPZFPTMSA-N 0 0 237.255 0.501 3 0 BCAFRN CCOC(=O)C1=c2c(cccc2F)=N[C@@H]1C ZINC000038536681 170192158 /nfs/dbraw/zinc/19/21/58/170192158.db2.gz LSJXNYWBEZQZMA-SSDOTTSWSA-N 0 0 221.231 0.561 2 0 BCAFRN CN(C)C(=O)n1nnc(CCc2ccccc2)n1 ZINC000040834971 172393876 /nfs/dbraw/zinc/39/38/76/172393876.db2.gz LTQAGBUYSHHPOW-UHFFFAOYSA-N 0 0 245.286 0.988 1 0 BCAFRN CN1C(=O)[C@@H]2Nc3cccnc3[C@H]2N(C)C1=O ZINC000029135800 172972527 /nfs/dbraw/zinc/97/25/27/172972527.db2.gz FISGPZSJKWVZJC-RKDXNWHRSA-N 0 0 232.243 0.441 1 0 BCAFRN CN1c2cccnc2[C@H]2[C@@H]1C(=O)N(C)C(=O)N2C ZINC000029135730 172972532 /nfs/dbraw/zinc/97/25/32/172972532.db2.gz LFUCBZCFKRZWDB-VHSXEESVSA-N 0 0 246.270 0.465 1 0 BCAFRN CN1c2cccnc2[C@@H]2[C@H]1C(=O)N(C)C(=O)N2C ZINC000029135736 172972620 /nfs/dbraw/zinc/97/26/20/172972620.db2.gz LFUCBZCFKRZWDB-ZJUUUORDSA-N 0 0 246.270 0.465 1 0 BCAFRN CN1CCN(C(=O)c2nc3c([nH]2)CCCC3)CC1 ZINC000168022264 173072835 /nfs/dbraw/zinc/07/28/35/173072835.db2.gz LAGYSANYLWEGTL-UHFFFAOYSA-N 0 0 248.330 0.676 1 0 BCAFRN CNC(=O)C1=C(C)NC(=O)N[C@H]1c1ccco1 ZINC000045285832 173222430 /nfs/dbraw/zinc/22/24/30/173222430.db2.gz BRRYVXCKMZYWOQ-VIFPVBQESA-N 0 0 235.243 0.654 1 0 BCAFRN COC1=C(OC)[C@H]([C@H]2COC(C)(C)O2)OC1=O ZINC000029463321 174013057 /nfs/dbraw/zinc/01/30/57/174013057.db2.gz WYLJAFOQULODLP-RQJHMYQMSA-N 0 0 244.243 0.568 1 0 BCAFRN COCC1=NO[C@@H]2[C@H]1O[C@H]1OC(C)(C)O[C@@H]21 ZINC000005963842 174118142 /nfs/dbraw/zinc/11/81/42/174118142.db2.gz XPXFQHXMDKWDBY-KZVJFYERSA-N 0 0 229.232 0.264 1 0 BCAFRN CO[C@H]1O[C@@H]2CO[C@@]1(OC)[C@@H]1OC(C)(C)O[C@H]12 ZINC000031871423 174906759 /nfs/dbraw/zinc/90/67/59/174906759.db2.gz VBOFPGLFXWCGQY-BIIVNPBRSA-N 0 0 246.259 0.251 1 0 BCAFRN CO[C@]1(CNC(=O)c2ccccc2)C=CC(=O)O1 ZINC000026572700 174916642 /nfs/dbraw/zinc/91/66/42/174916642.db2.gz BUNTVWCFYVSPIB-CYBMUJFWSA-N 0 0 247.250 0.872 1 0 BCAFRN COc1cc2c(cc1OC)-c1n[nH]c(=O)n1CC2 ZINC000084617088 175023262 /nfs/dbraw/zinc/02/32/62/175023262.db2.gz WHOBJOLPCYTFIX-UHFFFAOYSA-N 0 0 247.254 0.812 1 0 BCAFRN COc1ccc2c(c1C=O)C[C@@H](O)OC2 ZINC000040914719 175220906 /nfs/dbraw/zinc/22/09/06/175220906.db2.gz INJWUWJSNSDWTL-NSHDSACASA-N 0 0 208.213 0.899 1 0 BCAFRN COc1ccccc1Nc1nc(N)nc(N)c1N ZINC000001651354 175339608 /nfs/dbraw/zinc/33/96/08/175339608.db2.gz GYPPUNPCXFGRNB-UHFFFAOYSA-N 0 0 246.274 0.975 1 0 BCAFRN COc1nc(=O)n([C@@H]2C=C[C@@H](CO)O2)cc1C ZINC000026947545 175388467 /nfs/dbraw/zinc/38/84/67/175388467.db2.gz HVGFZXHXFFJSCJ-IUCAKERBSA-N 0 0 238.243 0.006 1 0 BCAFRN CSCCN1CCNC1=C[N+](=O)[O-] ZINC000033753962 175496861 /nfs/dbraw/zinc/49/68/61/175496861.db2.gz MDEZYMCFWAWAPT-VOTSOKGWSA-N 0 0 203.267 0.330 1 0 BCAFRN C[C@@H]1CCC[C@@]2(O1)O[C@H](CCO)C[C@@H](O)[C@@H]2O ZINC000013110995 176134806 /nfs/dbraw/zinc/13/48/06/176134806.db2.gz ZNKRNBMMTYREOQ-PZWNZHSQSA-N 0 0 246.303 0.165 3 0 BCAFRN Cc1c(O)nc(N)n1C(=O)OCc1ccccc1 ZINC000026717347 177058636 /nfs/dbraw/zinc/05/86/36/177058636.db2.gz VJSUBZFYLAFHJO-QMMMGPOBSA-N 0 0 247.254 0.869 1 0 BCAFRN C[C@H]1CCC[C@]2(O1)O[C@@H](CCO)C[C@H](O)[C@H]2O ZINC000013110992 177144731 /nfs/dbraw/zinc/14/47/31/177144731.db2.gz ZNKRNBMMTYREOQ-NGDQXYMTSA-N 0 0 246.303 0.165 3 0 BCAFRN CC(C)CC(NC(=O)[C@@H]([NH3+])[C@H](C)O)C(=O)[O-] ZINC000100388282 574418235 /nfs/dbraw/zinc/41/82/35/574418235.db2.gz AGRCTOLMFYQEKP-XPUUQOCRSA-N 0 0 232.280 0.142 1 0 endogenous,in-vitro BCAFRN CC(C)C[C@@H]([NH3+])C(=O)NC(C(=O)[O-])[C@H](C)O ZINC000069487368 574416045 /nfs/dbraw/zinc/41/60/45/574416045.db2.gz RXEZGYNSRRXKTR-NKWVEPMBSA-N 0 0 232.280 0.142 1 0 endogenous,in-vitro BCAFRN CSCCC(NC(=O)[C@H](C)[NH3+])C(=O)[O-] ZINC000100385828 574417273 /nfs/dbraw/zinc/41/72/73/574417273.db2.gz SGUOGGPCQSHBHV-YFKPBYRVSA-N 0 0 220.294 0.488 1 0 endogenous,in-vitro BCAFRN CN1CCCc2c1ccc1[nH]c(=O)c(=O)[nH]c12 ZINC000013743369 536394989 /nfs/dbraw/zinc/39/49/89/536394989.db2.gz BBOKMBDTYHVWPG-UHFFFAOYSA-N 0 0 231.255 0.599 1 0 BCAFRN OCCSc1cncc(SCCO)n1 ZINC000084154664 560046110 /nfs/dbraw/zinc/04/61/10/560046110.db2.gz YRHPLWFBISIPSD-UHFFFAOYSA-N 0 0 232.330 0.645 1 0 biogenic,in-vitro BCAFRN NC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]12 ZINC000004095742 571685199 /nfs/dbraw/zinc/68/51/99/571685199.db2.gz XFLVBMBRLSCJAI-ZXFLCMHBSA-N 0 0 243.332 0.198 1 0 endogenous,in-man BCAFRN CSCCC(NC(=O)C[NH3+])C(=O)[O-] ZINC000069486929 574415930 /nfs/dbraw/zinc/41/59/30/574415930.db2.gz NZDRMRLAYICQTO-UHFFFAOYSA-N 0 0 206.267 0.100 1 0 endogenous,in-vitro BCAFRN CC(C)C[C@H]([NH3+])C(=O)NC(C(=O)[O-])[C@@H](C)O ZINC000069487371 574416079 /nfs/dbraw/zinc/41/60/79/574416079.db2.gz RXEZGYNSRRXKTR-RQJHMYQMSA-N 0 0 232.280 0.142 1 0 endogenous,in-vitro BCAFRN CC(C)[C@@H]([NH3+])C(=O)N1CCCC1C(=O)[O-] ZINC000069488439 574416366 /nfs/dbraw/zinc/41/63/66/574416366.db2.gz OKVMDXQTTOXOHF-MRVPVSSYSA-N 0 0 214.265 0.877 1 0 endogenous,in-vitro BCAFRN [NH2+]=CN[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000069488540 574416427 /nfs/dbraw/zinc/41/64/27/574416427.db2.gz FSEDODDRZPFDCM-SECBINFHSA-N 0 0 208.217 0.585 1 0 endogenous,in-vitro BCAFRN CC[C@@H](C)[C@H]([NH3+])C(=O)NC(C(=O)[O-])[C@@H](C)O ZINC000100387183 574417865 /nfs/dbraw/zinc/41/78/65/574417865.db2.gz AMRJKKZGVMUTAE-QYNIQEEDSA-N 0 0 232.280 0.142 1 0 endogenous,in-vitro BCAFRN CSCC[C@H]([NH3+])C(=O)NC(C)C(=O)[O-] ZINC000100387549 574418002 /nfs/dbraw/zinc/41/80/02/574418002.db2.gz QBYJQSQFZTTYNR-LURJTMIESA-N 0 0 220.294 0.488 1 0 endogenous,in-vitro BCAFRN C[C@]1(c2nc3c(cccc3C(N)=O)[nH]2)CC[NH2+]1 ZINC000040430262 581092352 /nfs/dbraw/zinc/09/23/52/581092352.db2.gz YVKBOZCWSWAIOC-GFCCVEGCSA-N 0 0 230.271 0.870 1 0 BCAFRN COC(=O)CN1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O ZINC000004155989 342743166 /nfs/dbraw/zinc/74/31/66/342743166.db2.gz BSTSAQIPFUGFCF-MBLNEYKQSA-N 0 0 237.255 0.191 1 0 BCAFRN OC(O)([C@]1(O)C=CC=CC1)[C@]1(O)C=CC=CC1 ZINC000086864888 187286319 /nfs/dbraw/zinc/28/63/19/187286319.db2.gz VNRNBNRYNHKCTR-RYUDHWBXSA-N 0 0 236.267 0.162 2 0 BCAFRN Cc1nc2c(nnn2C[C@@H]2CCCCO2)c(N)n1 ZINC000084688734 187285978 /nfs/dbraw/zinc/28/59/78/187285978.db2.gz PRTSTGFHQAZRGD-QMMMGPOBSA-N 0 0 248.290 0.681 1 0 BCAFRN COC(=O)C1=CO[C@@H]2O[C@@H]3C[C@H]1[C@H]2[C@H](C)O3 ZINC000001756774 290754326 /nfs/dbraw/zinc/75/43/26/290754326.db2.gz QGBCGMGBGAHJIT-DANLAGSESA-N 0 0 226.228 0.797 1 0 biogenic,in-vitro BCAFRN COC(=O)C1=CO[C@@H](O)[C@@H]2[C@H](C)CC(=O)C[C@H]12 ZINC000084154062 290754330 /nfs/dbraw/zinc/75/43/30/290754330.db2.gz OBKKJIQNSYTIOB-VPZHOCMTSA-N 0 0 240.255 0.623 1 0 biogenic,in-vitro BCAFRN Cc1nc2ncnn2c2c1CCN2CCCO ZINC000028014291 180115476 /nfs/dbraw/zinc/11/54/76/180115476.db2.gz LNNYLMNECXRPQE-UHFFFAOYSA-N 0 0 233.275 0.178 1 0 BCAFRN Cc1nc2nnc(C(C)(C)C)nn2c(=O)c1C ZINC000003595479 180115660 /nfs/dbraw/zinc/11/56/60/180115660.db2.gz XEKJJWCUKFWYBU-UHFFFAOYSA-N 0 0 233.275 0.794 1 0 BCAFRN CC(C)(O)CCC[C@@H](C(=O)[O-])[C@@H]1C[NH+]=C(N)N1 ZINC000096915253 188322043 /nfs/dbraw/zinc/32/20/43/188322043.db2.gz GBSCWVANWSJNOB-SFYZADRCSA-N 0 0 243.307 0.125 1 0 BCAFRN O=C1C/C(=C\c2cc(O)cc(O)c2)C(=O)N1 ZINC000169329446 188338940 /nfs/dbraw/zinc/33/89/40/188338940.db2.gz CUFYXCFOZXBYAQ-LREOWRDNSA-N 0 0 219.196 0.528 1 0 BCAFRN NC(=O)NC(=O)c1cccc(NC(=O)CF)c1 ZINC000001657724 181255632 /nfs/dbraw/zinc/25/56/32/181255632.db2.gz CSMDLWPNYYCKAC-UHFFFAOYSA-N 0 0 239.206 0.403 1 0 BCAFRN NC(=O)c1cn([C@@H](CO)c2ccccc2)cn1 ZINC000013488358 181308300 /nfs/dbraw/zinc/30/83/00/181308300.db2.gz VZRIWPRGGIRLSD-NSHDSACASA-N 0 0 231.255 0.564 1 0 BCAFRN NC(=O)c1cnc(OC2CCCCC2)nc1N ZINC000084757437 181308323 /nfs/dbraw/zinc/30/83/23/181308323.db2.gz MURCHGLTOCXCPA-UHFFFAOYSA-N 0 0 236.275 0.869 1 0 BCAFRN NC(=S)Nc1ccccc1NC(N)=S ZINC000086861082 181319360 /nfs/dbraw/zinc/31/93/60/181319360.db2.gz RVJHDCPHSAUCEV-UHFFFAOYSA-N 0 0 226.330 0.998 2 0 BCAFRN [NH3+]C1(C(=O)[O-])CC(=C[123I])C1 ZINC000101439760 181329984 /nfs/dbraw/zinc/32/99/84/181329984.db2.gz WTBIBVOMRBJGEE-UUTDMHEKSA-N 0 0 249.041 0.881 1 0 BCAFRN N=C1C=C(N)N2N=C(c3ccccc3)O[C@H]2N1 ZINC000073388670 181338036 /nfs/dbraw/zinc/33/80/36/181338036.db2.gz YUBPPJAVUHFGBA-NSHDSACASA-N 0 0 229.243 0.135 1 0 BCAFRN O=C([O-])c1ccccc1CC[C@@H]1C[NH2+]CCN1 ZINC000139719571 368346428 /nfs/dbraw/zinc/34/64/28/368346428.db2.gz UOLULVNYOGAMLS-LLVKDONJSA-N 0 0 234.299 0.879 2 0 BCAFRN NS(=O)(=O)Oc1ccc2c(c1)CCC2=O ZINC000013544145 181528697 /nfs/dbraw/zinc/52/86/97/181528697.db2.gz DDUYDVIIMWHZNF-UHFFFAOYSA-N 0 0 227.241 0.398 1 0 BCAFRN Nc1nc2c(C[C@H]3CCCO3)c[nH]c2c(=O)[nH]1 ZINC000013831884 181790713 /nfs/dbraw/zinc/79/07/13/181790713.db2.gz FFFFDFWPELSFCP-SSDOTTSWSA-N 0 0 234.259 0.555 1 0 BCAFRN Nc1nc2c(ncn2[C@H]2CC[C@@H](CO)C2)c(=O)[nH]1 ZINC000001612899 181791533 /nfs/dbraw/zinc/79/15/33/181791533.db2.gz PMPFSQREEWMOPZ-RQJHMYQMSA-N 0 0 249.274 0.035 1 0 BCAFRN Nc1ncnc2c1ncn2[C@H]1C=CC[C@@H](CO)C1 ZINC000005941046 181811000 /nfs/dbraw/zinc/81/10/00/181811000.db2.gz SFLSLPRBWQYPGY-BDAKNGLRSA-N 0 0 245.286 0.908 1 0 BCAFRN O=C1[C@H]2C[C@@H]3C=C[C@]2(O3)[C@@H]2OCCCN12 ZINC000036386577 182842395 /nfs/dbraw/zinc/84/23/95/182842395.db2.gz CCYRUHJYRXIXPO-GISOBZBCSA-N 0 0 207.229 0.289 1 0 BCAFRN O=C1c2nccnc2C(=O)N1Cc1ccccn1 ZINC000040866247 182846492 /nfs/dbraw/zinc/84/64/92/182846492.db2.gz YRUVGRFDWACWBV-UHFFFAOYSA-N 0 0 240.222 0.668 1 0 BCAFRN OC[C@@H]1CCCC2(CCC[C@@H](CO)O2)O1 ZINC000026167076 183115831 /nfs/dbraw/zinc/11/58/31/183115831.db2.gz PXKFLKCUAWOFSE-QRHSGQBVSA-N 0 0 216.277 0.806 1 0 BCAFRN OC[C@@H]1O[C@@H](n2cnc3cccnc32)C[C@@H]1O ZINC000005542372 183130853 /nfs/dbraw/zinc/13/08/53/183130853.db2.gz CFUZUDJNRCIKSC-LPEHRKFASA-N 0 0 235.243 0.072 1 0 BCAFRN O[C@H]1CO[C@H]2C[C@@H](Nc3ccccn3)O[C@@H]12 ZINC000017254445 183246321 /nfs/dbraw/zinc/24/63/21/183246321.db2.gz BOLBUQFPGMKCEV-UUTMEEIUSA-N 0 0 222.244 0.368 1 0 BCAFRN O=c1c2n[nH]nc2nc2n1CCCS2 ZINC000101030457 183254536 /nfs/dbraw/zinc/25/45/36/183254536.db2.gz LNQJVVYFGQLYSU-UHFFFAOYSA-N 0 0 209.234 0.374 1 0 BCAFRN [O-][n+]1nc(NC2CCCC2)[n+]([O-])c2ccccc21 ZINC000103073260 183318927 /nfs/dbraw/zinc/31/89/27/183318927.db2.gz JUGCILHSUFYYMZ-UHFFFAOYSA-N 0 0 246.270 0.856 1 0 BCAFRN Cc1nc2ncnn2c2c1NCCN2C ZINC000028018201 132333949 /nfs/dbraw/zinc/33/39/49/132333949.db2.gz YUYPMXBCGROGOY-UHFFFAOYSA-N 0 0 204.237 0.294 1 0 BCAFRN Cc1cc2c(c(N)nn2C)c(N2CCOCC2)n1 ZINC000072112627 132395209 /nfs/dbraw/zinc/39/52/09/132395209.db2.gz VIMYGKWIIHHNJE-UHFFFAOYSA-N 0 0 247.302 0.696 1 0 BCAFRN CC1=C2C(=O)N[C@H](N)N=C2N(CCC(C)C)C=C1 ZINC000027424396 168090359 /nfs/dbraw/zinc/09/03/59/168090359.db2.gz NAWLBWMUPRTSGE-CYBMUJFWSA-N 0 0 248.330 0.949 1 0 BCAFRN CC1=C[C@]2(C)O[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@@H]2N=C1 ZINC000101457855 168131817 /nfs/dbraw/zinc/13/18/17/168131817.db2.gz WONHXFFEUTVEGY-PEFMBERDSA-N 0 0 234.255 0.158 1 0 BCAFRN CCN=c1ncn2c(c1C(=O)OCC)NCC2 ZINC000045300806 170108057 /nfs/dbraw/zinc/10/80/57/170108057.db2.gz CRCQQSXYEAONRF-UHFFFAOYSA-N 0 0 236.275 0.127 1 0 BCAFRN CCNc1n[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] ZINC000100328069 170175522 /nfs/dbraw/zinc/17/55/22/170175522.db2.gz DIBMHOLEAVSRLF-UHFFFAOYSA-N 0 0 240.650 0.587 1 0 BCAFRN CCOC(=O)C(=C(C)N)[C@@H]1CC(=O)NC1=O ZINC000103055745 170179118 /nfs/dbraw/zinc/17/91/18/170179118.db2.gz FVDPRFBYEPTAKA-HRGTVOJKSA-N 0 0 226.232 0.495 1 0 BCAFRN CCOC(=O)C(Cl)=Cc1cc(=O)[nH]c(=O)[nH]1 ZINC000027524409 170182521 /nfs/dbraw/zinc/18/25/21/170182521.db2.gz FBTVGKXKVNLZTO-ZZXKWVIFSA-N 0 0 244.634 0.206 1 0 BCAFRN CCOC(=O)C1=CC[C@@H]2C(=O)N(CC)C(=O)[C@@H]12 ZINC000169340410 170191550 /nfs/dbraw/zinc/19/15/50/170191550.db2.gz BGUYAIUOFIANID-IONNQARKSA-N 0 0 237.255 0.501 3 0 BCAFRN CN1C(=N)NC(=Cc2ccc3c(c2)OCO3)C1=O ZINC000034118117 172958578 /nfs/dbraw/zinc/95/85/78/172958578.db2.gz PKEDBIGNILOTHW-YWEYNIOJSA-N 0 0 245.238 0.543 1 0 in-vivo BCAFRN COc1cc2c(cc1O)C(=O)C[C@H](C(N)=O)O2 ZINC000028468820 175022419 /nfs/dbraw/zinc/02/24/19/175022419.db2.gz HDSCPJICFVTWEW-SNVBAGLBSA-N 0 0 237.211 0.220 1 0 BCAFRN COc1ccc(C(=O)[C@@H](CO)n2cnnc2)cc1 ZINC000029307997 175065431 /nfs/dbraw/zinc/06/54/31/175065431.db2.gz GLLHSMZIRVAOFX-LLVKDONJSA-N 0 0 247.254 0.703 1 0 BCAFRN COc1ccc2c(c1)CC[C@]21NC(=O)NC1=O ZINC000026481511 175210229 /nfs/dbraw/zinc/21/02/29/175210229.db2.gz DYOXBLFAQZEZNZ-LBPRGKRZSA-N 0 0 232.239 0.676 1 0 BCAFRN COc1ccc2c(c1)OS(=O)(=O)CC2 ZINC000096914370 175213354 /nfs/dbraw/zinc/21/33/54/175213354.db2.gz XDDWGQLYYBIFHH-UHFFFAOYSA-N 0 0 214.242 0.960 1 0 BCAFRN COc1ccc2c(c1)[C@@]1(CCO2)NC(=O)NC1=O ZINC000026498982 175215394 /nfs/dbraw/zinc/21/53/94/175215394.db2.gz PFCZBBPQBWEUOH-GFCCVEGCSA-N 0 0 248.238 0.512 1 0 BCAFRN COc1ccc2cc(S(N)(=O)=O)n(C)c2c1 ZINC000027871074 175224615 /nfs/dbraw/zinc/22/46/15/175224615.db2.gz OWXSJPJWTHCRRH-UHFFFAOYSA-N 0 0 240.284 0.834 1 0 BCAFRN COc1nc(C)c(CCOC(C)=O)c(OC)n1 ZINC000049073311 175389672 /nfs/dbraw/zinc/38/96/72/175389672.db2.gz NBDFBDZOMPGTQD-UHFFFAOYSA-N 0 0 240.259 0.908 1 0 BCAFRN COc1nc(C)cc(OC(=O)N(C)C)n1 ZINC000103197597 175390860 /nfs/dbraw/zinc/39/08/60/175390860.db2.gz APJRGFLHSREXHO-UHFFFAOYSA-N 0 0 211.221 0.854 1 0 BCAFRN COc1nc(C[C@]2(C)CCCO2)cc(=O)n1C ZINC000027523024 175392126 /nfs/dbraw/zinc/39/21/26/175392126.db2.gz ULDADZXCUKNDMH-LBPRGKRZSA-N 0 0 238.287 0.901 1 0 BCAFRN C[C@@H]1COC[C@@H]1CN1CCCNC1=C[N+](=O)[O-] ZINC000103291979 176346937 /nfs/dbraw/zinc/34/69/37/176346937.db2.gz ZYCANBPHYXSTKJ-CZHASVRMSA-N 0 0 241.291 0.640 1 0 BCAFRN C[C@@H]1C[C@H](O)/C=C/[C@@H](O)CCC(=O)O1 ZINC000009307980 176426673 /nfs/dbraw/zinc/42/66/73/176426673.db2.gz DKWZZACTRIWLJJ-BKTAMIDGSA-N 0 0 200.234 0.380 1 0 BCAFRN C[C@H]1CC=NN1c1ccncc1S(N)(=O)=O ZINC000049853498 177068634 /nfs/dbraw/zinc/06/86/34/177068634.db2.gz LMKCKKHGIIIBOX-ZETCQYMHSA-N 0 0 240.288 0.313 1 0 in-vivo BCAFRN C[C@H]1CCC[C@]2(O1)O[C@@H](CCO)C[C@@H](O)[C@@H]2O ZINC000013879081 177144268 /nfs/dbraw/zinc/14/42/68/177144268.db2.gz ZNKRNBMMTYREOQ-SVNGYHJRSA-N 0 0 246.303 0.165 3 0 BCAFRN C[C@H]1C[C@H](n2cnc3c2ncnc3N)O[C@@H]1CO ZINC000040980798 177375214 /nfs/dbraw/zinc/37/52/14/177375214.db2.gz LAWFJGGOHFOXMW-XLPZGREQSA-N 0 0 249.274 0.324 1 0 BCAFRN C[C@@H](O)[NH2+][C@]1(C)C=C(N)C([N+](=O)[O-])=CC1 ZINC000205467454 491096753 /nfs/dbraw/zinc/09/67/53/491096753.db2.gz BHNIOHZISYEWQF-MUWHJKNJSA-N 0 0 213.237 0.080 2 0 BCAFRN CC[C@@H](C)C(NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)[O-] ZINC000100388247 574418209 /nfs/dbraw/zinc/41/82/09/574418209.db2.gz IRSAEHXOPPXTPF-QYNIQEEDSA-N 0 0 232.280 0.142 1 0 endogenous,in-vitro BCAFRN CSCC[C@H]([NH3+])C(=O)NCC(=O)[O-] ZINC000100387588 574418004 /nfs/dbraw/zinc/41/80/04/574418004.db2.gz BYWKBQCELLGCBT-YFKPBYRVSA-N 0 0 206.267 0.098 1 0 endogenous,in-vitro BCAFRN Nc1nc2[nH]c(Nc3cccnc3)nc2c(=O)[nH]1 ZINC000027756908 581100445 /nfs/dbraw/zinc/10/04/45/581100445.db2.gz AZRLNXMWWUPIGP-UHFFFAOYSA-N 0 0 243.230 0.367 1 0 BCAFRN CCC1=C(N)N=C2N=c3ccccc3=C2C1 ZINC000306121815 136225614 /nfs/dbraw/zinc/22/56/14/136225614.db2.gz LXNPYKBRAMKUPH-UHFFFAOYSA-N 0 0 211.268 0.853 2 0 BCAFRN CC(C)Cn1c(=O)[nH]c(=O)c2nccnc21 ZINC000028001534 187255790 /nfs/dbraw/zinc/25/57/90/187255790.db2.gz RLDUCQJMRMBIOI-UHFFFAOYSA-N 0 0 220.232 0.548 1 0 BCAFRN O=c1cc(Br)c2ccccc2[nH]1 ZINC000045673111 343532674 /nfs/dbraw/zinc/53/26/74/343532674.db2.gz IYQOOZBUILUAML-UHFFFAOYSA-N 0 0 224.057 0.740 2 0 BCAFRN CC1(C)COC2(CC[C@@H]3[C@@H](O)[C@H](O)C[C@@H]32)OC1 ZINC000169352492 187302961 /nfs/dbraw/zinc/30/29/61/187302961.db2.gz LFNXPHMQCKXINB-UKKRHICBSA-N 0 0 242.315 0.907 1 0 BCAFRN C[C@H]1CCC[C@@H](O)/C=C\[C@H](O)/C=C\C(=O)O1 ZINC000169290500 187303017 /nfs/dbraw/zinc/30/30/17/187303017.db2.gz HUZUQWCSNJQLCI-POCBQQCISA-N 0 0 226.272 0.936 1 0 BCAFRN Cc1ccccc1N1CCn2c1nnc([O-])c2=O ZINC000101108519 179295613 /nfs/dbraw/zinc/29/56/13/179295613.db2.gz FEUFIBGFJGPUKD-UHFFFAOYSA-N 0 0 244.254 0.392 1 0 BCAFRN Cn1c2c(nc3ccc[nH]c2-3)c(=O)n(C)c1=O ZINC000042920559 180610018 /nfs/dbraw/zinc/61/00/18/180610018.db2.gz DTSCLFDGIVWOGR-UHFFFAOYSA-N 0 0 230.227 0.114 1 0 BCAFRN Cn1c2ccccc2c2c1C(=O)NC[C@H](O)C2 ZINC000169352583 180626718 /nfs/dbraw/zinc/62/67/18/180626718.db2.gz YAHIJJVFNXWNIX-MRVPVSSYSA-N 0 0 230.267 0.825 1 0 BCAFRN OC(O)([C@]1(O)C=CC=CC1)[C@@]1(O)C=CC=CC1 ZINC000086864887 187625462 /nfs/dbraw/zinc/62/54/62/187625462.db2.gz VNRNBNRYNHKCTR-TXEJJXNPSA-N 0 0 236.267 0.162 2 0 BCAFRN CC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000003947617 188253620 /nfs/dbraw/zinc/25/36/20/188253620.db2.gz WCRIKJOQMRFVPX-MNOVXSKESA-N 0 0 232.283 0.814 1 0 BCAFRN CC(C)OC(=O)/C=C/C(=O)O/C=C/[N+](=O)[O-] ZINC000005963031 188277592 /nfs/dbraw/zinc/27/75/92/188277592.db2.gz LMPCJDISZUPNJW-VNKDHWASSA-N 0 0 229.188 0.785 1 0 BCAFRN CC(=O)N[C@@H](CO)[C@H](O)/C=C/c1ccccc1 ZINC000026662697 188282732 /nfs/dbraw/zinc/28/27/32/188282732.db2.gz NNJMNNJYXQFQMM-AHYBDNRGSA-N 0 0 235.283 0.558 1 0 BCAFRN N=c1c(=O)[nH]nc2n1CCN2c1ccccc1 ZINC000101435286 181208995 /nfs/dbraw/zinc/20/89/95/181208995.db2.gz NGRIHJOEBQEXFF-UHFFFAOYSA-N 0 0 229.243 0.203 1 0 BCAFRN NC(=O)C[C@H]1C(=O)Nc2cccc(O)c21 ZINC000084710067 181244608 /nfs/dbraw/zinc/24/46/08/181244608.db2.gz HQYXWMMNGCCJDD-RXMQYKEDSA-N 0 0 206.201 0.303 1 0 BCAFRN NC(=O)c1ccccc1Oc1ccc(=O)[nH]n1 ZINC000103209697 181306753 /nfs/dbraw/zinc/30/67/53/181306753.db2.gz ZXTBYGRNPOWTIY-UHFFFAOYSA-N 0 0 231.211 0.661 1 0 BCAFRN NC(=O)c1cnc(NC2CCCC2)nc1N ZINC000084668350 181308607 /nfs/dbraw/zinc/30/86/07/181308607.db2.gz NNNGDGCCKKOXPR-UHFFFAOYSA-N 0 0 221.264 0.512 1 0 in-vitro BCAFRN NC(=O)c1csc2c1c(N)ncc2C(N)=O ZINC000103234575 181308127 /nfs/dbraw/zinc/30/81/27/181308127.db2.gz ZGGXVIZUJOVJHQ-UHFFFAOYSA-N 0 0 236.256 0.076 1 0 BCAFRN NC(=O)c1cn([C@H](CO)c2ccccc2)cn1 ZINC000013488359 181308204 /nfs/dbraw/zinc/30/82/04/181308204.db2.gz VZRIWPRGGIRLSD-LLVKDONJSA-N 0 0 231.255 0.564 1 0 BCAFRN NC(=O)c1csc([C@H]2C=C[C@H](CO)O2)n1 ZINC000001620255 181312581 /nfs/dbraw/zinc/31/25/81/181312581.db2.gz HAUJIUYEOGTBMH-IYSWYEEDSA-N 0 0 226.257 0.230 1 0 BCAFRN NC(=O)c1csc([C@H]2CC[C@H](CO)O2)n1 ZINC000001620251 181312881 /nfs/dbraw/zinc/31/28/81/181312881.db2.gz BOSXZRVOIJIWQV-IYSWYEEDSA-N 0 0 228.273 0.454 1 0 BCAFRN CC(C)(C)CC(=O)CC(=O)N[C@@H]1CCOC1=O ZINC000040631947 166546489 /nfs/dbraw/zinc/54/64/89/166546489.db2.gz WVCJKLOIWJDWTB-SECBINFHSA-N 0 0 241.287 0.814 1 0 BCAFRN IC1=c2cccnc2=NC1 ZINC000072267255 368337286 /nfs/dbraw/zinc/33/72/86/368337286.db2.gz XIDUANLMKAOFJJ-UHFFFAOYSA-N 0 0 244.035 0.258 2 0 BCAFRN O=C(OCc1ccccc1)[C@H]1CNC1=O ZINC000146361186 368349801 /nfs/dbraw/zinc/34/98/01/368349801.db2.gz KDWRXAZRKBDNBR-VIFPVBQESA-N 0 0 205.213 0.476 2 0 BCAFRN Nc1n[nH]c2cc(-c3ccncc3)[nH]c(=O)c12 ZINC000072108767 181774975 /nfs/dbraw/zinc/77/49/75/181774975.db2.gz ATHHKEPKTYFCLO-UHFFFAOYSA-N 0 0 227.227 0.895 1 0 BCAFRN Nc1nc2c(ncn2[C@H]2CCC[C@H]2CO)c(N)n1 ZINC000005975223 181786038 /nfs/dbraw/zinc/78/60/38/181786038.db2.gz ZJDARMHFLVJVAY-BQBZGAKWSA-N 0 0 248.290 0.324 1 0 BCAFRN Nc1ncnc2c1ncn2[C@@H]1CCC[C@H]1CO ZINC000026156075 181809814 /nfs/dbraw/zinc/80/98/14/181809814.db2.gz SKHQGPMILDEHMB-JGVFFNPUSA-N 0 0 233.275 0.742 1 0 BCAFRN O=C([O-])[C@@H]1C[C@H](Oc2ccc(Cl)cn2)C[NH2+]1 ZINC000071335411 182521445 /nfs/dbraw/zinc/52/14/45/182521445.db2.gz LQKVUTXYGWEYCW-YUMQZZPRSA-N 0 0 242.662 0.929 1 0 BCAFRN O=C(C[C@H]1CC(=O)NC1=O)C1=C(O)CCCC1 ZINC000001616389 182782284 /nfs/dbraw/zinc/78/22/84/182782284.db2.gz ZJDBFZOBSJODLA-JGVFFNPUSA-N 0 0 237.255 0.368 1 0 BCAFRN O=C1c2nc[nH]c2C(=O)N1Cc1ccncc1 ZINC000040861925 182847322 /nfs/dbraw/zinc/84/73/22/182847322.db2.gz GUUAQSDHUBHLQB-UHFFFAOYSA-N 0 0 228.211 0.601 1 0 BCAFRN OCCNc1ncnc2c1nc1ccccn12 ZINC000003581236 183081263 /nfs/dbraw/zinc/08/12/63/183081263.db2.gz QBILBVYKWQWDQJ-UHFFFAOYSA-N 0 0 229.243 0.682 1 0 in-vivo BCAFRN CCCCc1nnc2nc(C)c(C)c(=O)n2n1 ZINC000003595481 169029310 /nfs/dbraw/zinc/02/93/10/169029310.db2.gz SKUDEHCVGGDSSC-UHFFFAOYSA-N 0 0 233.275 0.839 1 0 BCAFRN O[C@@H]1CO[C@H]2C[C@@H](Nc3ccccn3)O[C@@H]12 ZINC000001643635 183212339 /nfs/dbraw/zinc/21/23/39/183212339.db2.gz BOLBUQFPGMKCEV-IFFSRLJSSA-N 0 0 222.244 0.368 1 0 BCAFRN CCCN1C=CC(C)=C2C(=O)N[C@H](N)N=C21 ZINC000027421538 169185525 /nfs/dbraw/zinc/18/55/25/169185525.db2.gz YWSKAQWSPONVPP-LLVKDONJSA-N 0 0 220.276 0.313 1 0 BCAFRN O=c1[nH]oc2cc(CCc3nn[nH]n3)ccc21 ZINC000169348046 183310277 /nfs/dbraw/zinc/31/02/77/183310277.db2.gz UYGMCOJDLBGYEQ-UHFFFAOYSA-N 0 0 231.215 0.832 1 0 BCAFRN Cc1cc(-n2ncnn2)cc2ccc(=O)[nH]c12 ZINC000027646195 177697225 /nfs/dbraw/zinc/69/72/25/177697225.db2.gz XBXVQLNAERSOGS-UHFFFAOYSA-N 0 0 227.227 0.812 1 0 BCAFRN CCN1CNS(=O)(=O)c2cc(F)cnc21 ZINC000040847567 132348680 /nfs/dbraw/zinc/34/86/80/132348680.db2.gz CYUUOEJKFMKYRM-UHFFFAOYSA-N 0 0 231.252 0.296 1 0 BCAFRN Cc1cnc2c(c1)N(C)CNS2(=O)=O ZINC000040977270 132348914 /nfs/dbraw/zinc/34/89/14/132348914.db2.gz FCPDQMIFMJYCEN-UHFFFAOYSA-N 0 0 213.262 0.076 1 0 BCAFRN CCCCN1CNS(=O)(=O)c2cnccc21 ZINC000013555630 132321945 /nfs/dbraw/zinc/32/19/45/132321945.db2.gz GRQFPHLGRKLGII-UHFFFAOYSA-N 0 0 241.316 0.938 1 0 BCAFRN Cc1cc2[nH]nc(N)c2c(N2CCOCC2)n1 ZINC000072113833 132395305 /nfs/dbraw/zinc/39/53/05/132395305.db2.gz OQXWVOKSKFTGRB-UHFFFAOYSA-N 0 0 233.275 0.685 1 0 BCAFRN CO[C@@]1(NC(=O)OC(C)(C)C)C(=O)N[C@H]1C ZINC000205414483 397900019 /nfs/dbraw/zinc/90/00/19/397900019.db2.gz XBKJYKAESMLRIH-QUBYGPBYSA-N 0 0 230.264 0.372 2 0 BCAFRN CC(C)CC(=O)Nc1cc(=O)n(C)c(=O)n1C ZINC000002711242 166770663 /nfs/dbraw/zinc/77/06/63/166770663.db2.gz KQUJAIFIZZDMPO-UHFFFAOYSA-N 0 0 239.275 0.069 1 0 BCAFRN CC1=C[C@@]2(C)O[C@H]3C(=O)N(C)C(=O)[C@H]3[C@H]2N=C1 ZINC000195133413 168126918 /nfs/dbraw/zinc/12/69/18/168126918.db2.gz WONHXFFEUTVEGY-MFYTUXHUSA-N 0 0 234.255 0.158 1 0 BCAFRN CCC(=O)N1C(=S)SC[C@H]1C(=O)OC ZINC000005757901 168215984 /nfs/dbraw/zinc/21/59/84/168215984.db2.gz RMOHWQKIEHHTGH-YFKPBYRVSA-N 0 0 233.314 0.798 1 0 BCAFRN CCC(=O)[C@H](C)C(=O)SCCNC(C)=O ZINC000028709085 168252702 /nfs/dbraw/zinc/25/27/02/168252702.db2.gz GDHGANMRDVHIRM-ZETCQYMHSA-N 0 0 231.317 0.998 1 0 BCAFRN CCC(=O)c1nnc2c(C(N)=O)ncn2c1CC ZINC000169347844 168258378 /nfs/dbraw/zinc/25/83/78/168258378.db2.gz VUBFUTJBAKAWMM-UHFFFAOYSA-N 0 0 247.258 0.378 1 0 BCAFRN CCNC(=O)CCn1ccc(=O)c(O)c1C ZINC000026495621 170054092 /nfs/dbraw/zinc/05/40/92/170054092.db2.gz XFWRRBCOCGREDE-UHFFFAOYSA-N 0 0 224.260 0.389 1 0 BCAFRN CCNC(=S)Nc1n[nH]cc1C(=O)OCC ZINC000103213263 170106546 /nfs/dbraw/zinc/10/65/46/170106546.db2.gz FTHMNIPYEAKRCW-UHFFFAOYSA-N 0 0 242.304 0.893 1 0 BCAFRN CCNC1=NS(=O)(=O)c2cnccc2N1 ZINC000101002675 170108285 /nfs/dbraw/zinc/10/82/85/170108285.db2.gz KFJSZMZAJDUCBB-UHFFFAOYSA-N 0 0 226.261 0.161 1 0 BCAFRN CCOC(=O)/C(C)=C/c1cnn(C)c(=O)c1 ZINC000028825789 170182604 /nfs/dbraw/zinc/18/26/04/170182604.db2.gz WCXQFOUKVIHWGV-VMPITWQZSA-N 0 0 222.244 0.747 1 0 BCAFRN CCOC(=O)/C=C\n1nnnc1SC ZINC000049583016 170183645 /nfs/dbraw/zinc/18/36/45/170183645.db2.gz RSYWRIWMINUNRB-PLNGDYQASA-N 0 0 214.250 0.429 1 0 BCAFRN CCOC(=O)C1(C(=O)OCC)C[C@@H](C)[C@@H](O)C1 ZINC000005828552 170190068 /nfs/dbraw/zinc/19/00/68/170190068.db2.gz CHXWXMWYUNAFCI-BDAKNGLRSA-N 0 0 244.287 0.890 1 0 BCAFRN CCOC(=O)C1=c2cc(F)ccc2=N[C@@H]1C ZINC000038536685 170192021 /nfs/dbraw/zinc/19/20/21/170192021.db2.gz QARROLRVZHSUFU-SSDOTTSWSA-N 0 0 221.231 0.561 2 0 BCAFRN CCOC(=O)C1=c2cc(O)ccc2=N[C@H]1C ZINC000086863991 170192182 /nfs/dbraw/zinc/19/21/82/170192182.db2.gz KLJNSTFOUOBFRJ-ZETCQYMHSA-N 0 0 219.240 0.128 2 0 BCAFRN CCOC(=O)C1=c2cc(O)ccc2=N[C@@H]1C ZINC000086863989 170192521 /nfs/dbraw/zinc/19/25/21/170192521.db2.gz KLJNSTFOUOBFRJ-SSDOTTSWSA-N 0 0 219.240 0.128 2 0 BCAFRN CCOC(=O)CNc1ncnc2onc(C)c21 ZINC000021880578 170228214 /nfs/dbraw/zinc/22/82/14/170228214.db2.gz QTBHGXZOGQVUNF-UHFFFAOYSA-N 0 0 236.231 0.901 1 0 BCAFRN CCOC(=O)CSc1nncc2cncn21 ZINC000029415366 170230561 /nfs/dbraw/zinc/23/05/61/170230561.db2.gz CPGHKZQCUMCXJD-UHFFFAOYSA-N 0 0 238.272 0.780 1 0 BCAFRN CCOC(=O)[C@H]1CCCCN1C(=O)C(=O)CC ZINC000026954349 170279769 /nfs/dbraw/zinc/27/97/69/170279769.db2.gz LMKBKBZKCHJCQA-SECBINFHSA-N 0 0 241.287 0.910 1 0 BCAFRN CCOP(=O)(OCC)[C@@H]1C[C@@H](O)C(=O)N1 ZINC000005840846 170469855 /nfs/dbraw/zinc/46/98/55/170469855.db2.gz CQOYTNXTYHLLHW-RNFRBKRXSA-N 0 0 237.192 0.459 1 0 BCAFRN CC[C@@H](CO)N1C(=O)N[C@@]2(CC2(C)C)C1=O ZINC000040900863 170835438 /nfs/dbraw/zinc/83/54/38/170835438.db2.gz ATEUZLHKEOQZKB-CPCISQLKSA-N 0 0 226.276 0.478 1 0 BCAFRN CCc1nc2sc(S(N)(=O)=O)nn2c1C ZINC000028224142 172015189 /nfs/dbraw/zinc/01/51/89/172015189.db2.gz NVAYAKVOONAHOV-UHFFFAOYSA-N 0 0 246.317 0.309 1 0 BCAFRN CN(N)C[C@@H](O)c1ccc2c(c1)OCCO2 ZINC000064479778 172941366 /nfs/dbraw/zinc/94/13/66/172941366.db2.gz FOEZTHRTTURWLX-SECBINFHSA-N 0 0 224.260 0.297 1 0 BCAFRN CN1C(=O)c2ccccc2[C@@H](CC(N)=O)C1=O ZINC000013601388 172973344 /nfs/dbraw/zinc/97/33/44/172973344.db2.gz DLJMOAMEQDXHHB-SECBINFHSA-N 0 0 232.239 0.258 1 0 BCAFRN CNC(=O)NC(=O)Cc1ccc2c(c1)OCO2 ZINC000027517871 173287813 /nfs/dbraw/zinc/28/78/13/173287813.db2.gz YFASCMCWBCRLFT-UHFFFAOYSA-N 0 0 236.227 0.413 1 0 BCAFRN CNC(=O)[C@@H]([NH3+])CCSCCCCC(=O)[O-] ZINC000096928960 173296551 /nfs/dbraw/zinc/29/65/51/173296551.db2.gz WMYWYSUOFDZKQT-QMMMGPOBSA-N 0 0 248.348 0.438 1 0 BCAFRN CNC(=O)[C@H]([NH3+])CCSCCCCC(=O)[O-] ZINC000096928959 173304868 /nfs/dbraw/zinc/30/48/68/173304868.db2.gz WMYWYSUOFDZKQT-MRVPVSSYSA-N 0 0 248.348 0.438 1 0 BCAFRN CNC(=S)n1nc(Cc2ccccc2)nc1N ZINC000026819374 173317352 /nfs/dbraw/zinc/31/73/52/173317352.db2.gz HBWVEOBGPVPWMJ-UHFFFAOYSA-N 0 0 247.327 0.804 1 0 BCAFRN COC(=O)/C=C/COC[C@H]1[C@@H]2CCC(=O)[C@H]12 ZINC000031872522 173496438 /nfs/dbraw/zinc/49/64/38/173496438.db2.gz VLNKEZYMKJSLPJ-BWWZLPBDSA-N 0 0 224.256 0.957 1 0 BCAFRN COCCCC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-] ZINC000040846853 174208838 /nfs/dbraw/zinc/20/88/38/174208838.db2.gz VLVLJEGJXYYEAL-ZETCQYMHSA-N 0 0 238.196 0.588 1 0 BCAFRN COCC[C@@H]1CN(c2ccc(O)cc2)NC1=O ZINC000013821677 174398693 /nfs/dbraw/zinc/39/86/93/174398693.db2.gz FWYBLFKATYULQX-SECBINFHSA-N 0 0 236.271 0.896 1 0 BCAFRN COC[C@H]1CN(c2ccccc2)NC1=O ZINC000013821578 174614008 /nfs/dbraw/zinc/61/40/08/174614008.db2.gz FTUMALFXPIWCTM-SECBINFHSA-N 0 0 206.245 0.800 1 0 BCAFRN CO[C@@H](C(C)C)[C@@H](C)[C@@H]1OC(=O)C[C@@H]1O ZINC000007998466 174675383 /nfs/dbraw/zinc/67/53/83/174675383.db2.gz PUPQCYXVESPHOD-IFFSRLJSSA-N 0 0 216.277 0.970 1 0 BCAFRN CO[C@@]1(CCO)CC=CC[C@]1(CCO)OC ZINC000001854945 174796148 /nfs/dbraw/zinc/79/61/48/174796148.db2.gz NYEKRPWBZXTXCS-VXGBXAGGSA-N 0 0 230.304 0.872 1 0 BCAFRN COc1cc(OC)c(N)c2c1[C@H](O)OC2=O ZINC000028821244 175009253 /nfs/dbraw/zinc/00/92/53/175009253.db2.gz SWDKNUWRHGICLR-SECBINFHSA-N 0 0 225.200 0.447 1 0 BCAFRN COc1ccc2n[n-]c([NH+]=C3NCCN3)c2c1 ZINC000066165970 175226932 /nfs/dbraw/zinc/22/69/32/175226932.db2.gz XOLQJVPZCXIWJZ-UHFFFAOYSA-N 0 0 231.259 0.943 1 0 BCAFRN CSc1nc(CCO)cc(N2CCC2)n1 ZINC000028653409 175588343 /nfs/dbraw/zinc/58/83/43/175588343.db2.gz NOEUIEUNVMGDCV-UHFFFAOYSA-N 0 0 225.317 0.943 1 0 BCAFRN C[C@H]([NH2+]C[C@@H](N)Cc1ccccc1)C(=O)[O-] ZINC000095588335 176858667 /nfs/dbraw/zinc/85/86/67/176858667.db2.gz RCHLGSUKIQQLHI-ONGXEEELSA-N 0 0 222.288 0.619 1 0 BCAFRN C[C@H]1Cc2[nH]c(-c3ccnc(N)n3)cc2C(=O)N1 ZINC000034546940 177388303 /nfs/dbraw/zinc/38/83/03/177388303.db2.gz BHDDGGCFVFXSGM-LURJTMIESA-N 0 0 243.270 0.728 1 0 BCAFRN CCC(O)(O)/C=C\[C@H](O)COC(C)C ZINC000205468495 491096751 /nfs/dbraw/zinc/09/67/51/491096751.db2.gz LAKKWSWCCACYSJ-UDIARPCQSA-N 0 0 204.266 0.419 2 0 BCAFRN C[C@@H]1CO[C@@]2(O)C[C@](C)(O)C(=O)C[C@H]12 ZINC000038672718 560086076 /nfs/dbraw/zinc/08/60/76/560086076.db2.gz UTUUCMFGYWLRKQ-XFFJFQIUSA-N 0 0 200.234 0.071 1 0 biogenic,in-vitro BCAFRN COc1cc(=O)c2c(O)cc(CO)oc-2c1 ZINC000000016460 560176750 /nfs/dbraw/zinc/17/67/50/560176750.db2.gz LDNAYBDXSSEORD-UHFFFAOYSA-N 0 0 222.196 1.000 1 0 biogenic,in-vitro BCAFRN CC[C@@H](C)CC[C@H](O)[C@H]1C(=O)OC[C@H]1CO ZINC000005922139 560203825 /nfs/dbraw/zinc/20/38/25/560203825.db2.gz LOMGRMLVVBQVNJ-ZNSHCXBVSA-N 0 0 230.304 0.955 1 0 in-vitro BCAFRN COc1ccc([C@H](O)[C@@H](O)CO)cc1OC ZINC000015112965 560228392 /nfs/dbraw/zinc/22/83/92/560228392.db2.gz NHELEQGRSPWRNT-KWQFWETISA-N 0 0 228.244 0.090 1 0 in-vitro BCAFRN CC[C@@H](C)C(NC(=O)[C@@H](C)[NH3+])C(=O)[O-] ZINC000069486210 574415683 /nfs/dbraw/zinc/41/56/83/574415683.db2.gz KKNSFNYPKNFVJM-PHDIDXHHSA-N 0 0 202.254 0.781 1 0 endogenous,in-vitro BCAFRN Nc1nc2c(Cc3ccccn3)c[nH]c2c(=O)[nH]1 ZINC000013798523 581100089 /nfs/dbraw/zinc/10/00/89/581100089.db2.gz MQHSZSQKICPGTQ-UHFFFAOYSA-N 0 0 241.254 0.819 1 0 BCAFRN Cc1cc2c(n1C)CCC[C@@]21NC(=O)NC1=O ZINC000026496129 178293303 /nfs/dbraw/zinc/29/33/03/178293303.db2.gz MWHRMRGWEGREOL-GFCCVEGCSA-N 0 0 233.271 0.705 1 0 BCAFRN CC(=O)N1CC=C[C@]1(C)C(=O)NCC1CC1 ZINC000007992743 187248934 /nfs/dbraw/zinc/24/89/34/187248934.db2.gz PZZZOEHAFRBCAO-GFCCVEGCSA-N 0 0 222.288 0.690 1 0 BCAFRN O=C([O-])c1ccccc1C[C@@H]1C[NH2+]CCN1 ZINC000139728140 345801932 /nfs/dbraw/zinc/80/19/32/345801932.db2.gz NAMJIUPDXIRYOO-SNVBAGLBSA-N 0 0 220.272 0.489 2 0 BCAFRN O=Cc1nccc([C@H]2COCCN2Cl)n1 ZINC000205429412 347443753 /nfs/dbraw/zinc/44/37/53/347443753.db2.gz ALYRSLMXPHYLFX-MRVPVSSYSA-N 0 0 227.651 0.816 2 0 BCAFRN CC1(C)N(O)CC[C@](C)([NH3+])[C@]1(C)C(=O)[O-] ZINC000205472222 347446377 /nfs/dbraw/zinc/44/63/77/347446377.db2.gz DLWBGROQZVLQEL-VHSXEESVSA-N 0 0 216.281 0.668 2 0 BCAFRN CCOC(=O)C(O)(O)CNc1ccccc1 ZINC000205452145 348520046 /nfs/dbraw/zinc/52/00/46/348520046.db2.gz LNQPOVVFXKGUCR-UHFFFAOYSA-N 0 0 225.244 0.343 2 0 BCAFRN CC(=O)[C@@]1(O)C=C(F)C=C[C@]1(O)Cl ZINC000205477850 348530894 /nfs/dbraw/zinc/53/08/94/348530894.db2.gz JRGUESZCTGOAGA-JGVFFNPUSA-N 0 0 206.600 0.657 2 0 BCAFRN C[C@@H](c1ccc(N(C)N)cc1)S(N)(=O)=O ZINC000205488310 348532727 /nfs/dbraw/zinc/53/27/27/348532727.db2.gz FVKDEXHGAHQZNO-ZETCQYMHSA-N 0 0 229.305 0.346 2 0 BCAFRN Cc1cn([C@@H]2C[C@H](CO)C=C2F)c(=O)[nH]c1=O ZINC000013644681 179560107 /nfs/dbraw/zinc/56/01/07/179560107.db2.gz OQXBCOVQEAORFZ-VXNVDRBHSA-N 0 0 240.234 0.252 1 0 BCAFRN CC(=O)Nc1ccc(OS(N)(=O)=O)cc1 ZINC000013520235 187587445 /nfs/dbraw/zinc/58/74/45/187587445.db2.gz ALXUQOFCHVUEPV-UHFFFAOYSA-N 0 0 230.245 0.227 1 0 BCAFRN C[C@H]1CCC[C@@H](O)/C=C/[C@H](O)/C=C/C(=O)O1 ZINC000169290502 187645901 /nfs/dbraw/zinc/64/59/01/187645901.db2.gz HUZUQWCSNJQLCI-UYFAOOTQSA-N 0 0 226.272 0.936 1 0 BCAFRN CC(=O)NC[C@@H]1CN(c2cccc(N)c2)C(=O)O1 ZINC000011524882 188278463 /nfs/dbraw/zinc/27/84/63/188278463.db2.gz WLAWSKMWTREJMA-LLVKDONJSA-N 0 0 249.270 0.730 1 0 BCAFRN CNc1ncnc2c1ncn2[C@@H]1CC[C@@H](CO)O1 ZINC000029331867 188283866 /nfs/dbraw/zinc/28/38/66/188283866.db2.gz ODPGJSIBNBRBDT-YUMQZZPRSA-N 0 0 249.274 0.538 1 0 BCAFRN C1CC1[C@H]1Cc2[nH]nc(-c3nn[nH]n3)c2C1 ZINC000040979503 188292879 /nfs/dbraw/zinc/29/28/79/188292879.db2.gz RLSHBELHXNJQCT-ZCFIWIBFSA-N 0 0 216.248 0.715 1 0 BCAFRN C[C@H]1OC(=O)CC[C@H](O)C/C=C\[C@H]1O ZINC000103218497 188324079 /nfs/dbraw/zinc/32/40/79/188324079.db2.gz YTPQADMIIIZGDS-UJNGWYBVSA-N 0 0 200.234 0.380 1 0 BCAFRN NC(=O)[C@H]1CCc2c(sc3ncnc(N)c23)C1 ZINC000072126210 181283398 /nfs/dbraw/zinc/28/33/98/181283398.db2.gz UWMCRKLQIMNHGN-YFKPBYRVSA-N 0 0 248.311 0.864 1 0 BCAFRN [NH2+]=C1NC([O-])=C[C@H](c2ccc(F)cc2)N1 ZINC000020134730 181338426 /nfs/dbraw/zinc/33/84/26/181338426.db2.gz WDWGKCXMGPQXJD-MRVPVSSYSA-N 0 0 207.208 0.701 1 0 BCAFRN O=CNN1C=CC(Br)=CC1 ZINC000205435462 368355575 /nfs/dbraw/zinc/35/55/75/368355575.db2.gz KBKYYRIAAIYJIZ-UHFFFAOYSA-N 0 0 203.039 0.756 2 0 BCAFRN Nc1ccn([C@@H]2C[C@H]3CCCN3O2)c(=O)n1 ZINC000028338948 181761005 /nfs/dbraw/zinc/76/10/05/181761005.db2.gz PHVHFYPJIAIFOW-APPZFPTMSA-N 0 0 222.248 0.124 1 0 BCAFRN O=C(CO[N+](=O)[O-])OCC(=O)c1ccccc1 ZINC000001617967 182000076 /nfs/dbraw/zinc/00/00/76/182000076.db2.gz ZDPSRNFCTWOVGN-UHFFFAOYSA-N 0 0 239.183 0.621 1 0 BCAFRN O=C(NCn1cnccc1=O)c1ccccc1 ZINC000003358957 182275347 /nfs/dbraw/zinc/27/53/47/182275347.db2.gz UJMDZFIVKVALIP-UHFFFAOYSA-N 0 0 229.239 0.631 3 0 BCAFRN O=C([O-])CCCC1=c2ccccc2=[NH+]C1 ZINC000012502552 182436049 /nfs/dbraw/zinc/43/60/49/182436049.db2.gz GKUZAIVXSXPHFI-UHFFFAOYSA-N 0 0 203.241 0.725 2 0 BCAFRN CCOC(=O)CCN(C(C)=O)C(C)=O ZINC000028218080 170203141 /nfs/dbraw/zinc/20/31/41/170203141.db2.gz RWIAXWAICLQNKO-UHFFFAOYSA-N 0 0 201.222 0.335 1 0 BCAFRN O=C1CN2C=c3c4c(sc3=NC2=N1)CCCC4 ZINC000027215491 182764506 /nfs/dbraw/zinc/76/45/06/182764506.db2.gz LWAWEMFABJNIJI-UHFFFAOYSA-N 0 0 245.307 0.196 1 0 BCAFRN OC[C@H]1O[C@@H](n2cnc3cccnc32)C[C@@H]1O ZINC000031870722 183158056 /nfs/dbraw/zinc/15/80/56/183158056.db2.gz CFUZUDJNRCIKSC-IVZWLZJFSA-N 0 0 235.243 0.072 1 0 BCAFRN CN1C(=O)[C@@H]2CCC(=O)N2c2cccnc21 ZINC000001647101 132314283 /nfs/dbraw/zinc/31/42/83/132314283.db2.gz YREUNLNRDCUJNM-QMMMGPOBSA-N 0 0 217.228 0.553 1 0 BCAFRN Cc1cnc(N2CCN(C)CC2)c2nccn21 ZINC000013728034 132322481 /nfs/dbraw/zinc/32/24/81/132322481.db2.gz YPGUQGOZRFFFJW-UHFFFAOYSA-N 0 0 231.303 0.790 1 0 BCAFRN c1ccn(Nc2ccc(N3CCOCC3)nn2)c1 ZINC000026017355 132333159 /nfs/dbraw/zinc/33/31/59/132333159.db2.gz BBXMMWIXNGBCNT-UHFFFAOYSA-N 0 0 245.286 0.990 1 0 BCAFRN CCN1CNS(=O)(=O)c2ccccc21 ZINC000028656120 132334327 /nfs/dbraw/zinc/33/43/27/132334327.db2.gz TZTPGRQUVVCZMB-UHFFFAOYSA-N 0 0 212.274 0.762 1 0 BCAFRN CCN1CNS(=O)(=O)c2cc(F)ccc21 ZINC000028656079 132334419 /nfs/dbraw/zinc/33/44/19/132334419.db2.gz MALNTEMXARBOND-UHFFFAOYSA-N 0 0 230.264 0.901 1 0 in-vitro BCAFRN CCN1CNS(=O)(=O)c2cc(C)cnc21 ZINC000040846684 132348588 /nfs/dbraw/zinc/34/85/88/132348588.db2.gz OXDMXGKVFGLIHS-UHFFFAOYSA-N 0 0 227.289 0.466 1 0 BCAFRN CC1=C[C@H](c2ccccc2)N[C@H](NN)N1 ZINC000101879580 168131908 /nfs/dbraw/zinc/13/19/08/168131908.db2.gz YRZUEJBQVDVCOU-GHMZBOCLSA-N 0 0 204.277 0.571 1 0 BCAFRN CCNC(=S)NCc1nc(Cl)cnc1N ZINC000071295469 170106025 /nfs/dbraw/zinc/10/60/25/170106025.db2.gz KIONMZPJMGJNGE-UHFFFAOYSA-N 0 0 245.739 0.696 1 0 BCAFRN CCOC(=O)C1=CC[C@H]2C(=O)N(CC)C(=O)[C@@H]12 ZINC000034131219 170191303 /nfs/dbraw/zinc/19/13/03/170191303.db2.gz BGUYAIUOFIANID-VXNVDRBHSA-N 0 0 237.255 0.501 3 0 BCAFRN CCOC(=O)[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)OCC ZINC000026567057 170260584 /nfs/dbraw/zinc/26/05/84/170260584.db2.gz XMTANUFQUTUZGE-YNFQOJQRSA-N 0 0 242.271 0.906 1 0 BCAFRN CCOC(=O)[C@@]1(C(C)=O)OC(=O)c2cnccc21 ZINC000005832187 170262228 /nfs/dbraw/zinc/26/22/28/170262228.db2.gz BMTBQIJPDQTRAB-LBPRGKRZSA-N 0 0 249.222 0.599 1 0 BCAFRN CCOCCCNC(=O)N[C@@H](C)C(=O)OC ZINC000005149975 170378113 /nfs/dbraw/zinc/37/81/13/170378113.db2.gz GOJZPUTWCFDBFE-QMMMGPOBSA-N 0 0 232.280 0.274 3 0 BCAFRN CC[C@H]1C(=O)N2N=CS[C@@H]2N(CC)C1=O ZINC000028767594 170956397 /nfs/dbraw/zinc/95/63/97/170956397.db2.gz ATWIUZYTABTZBN-HZGVNTEJSA-N 0 0 227.289 0.677 1 0 BCAFRN CC[C@H](C)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000026576530 171253860 /nfs/dbraw/zinc/25/38/60/171253860.db2.gz LGKACYBGPJIMLL-DTWKUNHWSA-N 0 0 230.308 0.731 1 0 BCAFRN CN(C)C(=O)[C@]1(C)Nc2ccccc2C(=O)N1 ZINC000025976142 172385566 /nfs/dbraw/zinc/38/55/66/172385566.db2.gz OSSQITZSKLKMNV-GFCCVEGCSA-N 0 0 233.271 0.646 1 0 BCAFRN CN1CCN(C(=O)c2cn3ccncc3n2)CC1 ZINC000082157937 173072321 /nfs/dbraw/zinc/07/23/21/173072321.db2.gz DSJVFHQHWWBQAX-UHFFFAOYSA-N 0 0 245.286 0.117 1 0 BCAFRN CN1C[C@H](Nc2cccnc2)C(=O)N(C)C1=O ZINC000029151297 173195833 /nfs/dbraw/zinc/19/58/33/173195833.db2.gz TYYYQAIITLOGKT-VIFPVBQESA-N 0 0 234.259 0.386 1 0 BCAFRN CNC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccco1 ZINC000045285834 173222382 /nfs/dbraw/zinc/22/23/82/173222382.db2.gz BRRYVXCKMZYWOQ-SECBINFHSA-N 0 0 235.243 0.654 1 0 BCAFRN CNC(=S)NCc1cnc2ccccn12 ZINC000045316381 173315817 /nfs/dbraw/zinc/31/58/17/173315817.db2.gz VLOLIFDXVNITOH-UHFFFAOYSA-N 0 0 220.301 0.928 1 0 BCAFRN COC(=O)CC1=CO[C@H](O)[C@@H]2C(CO)=CC[C@@H]12 ZINC000007992192 173525024 /nfs/dbraw/zinc/52/50/24/173525024.db2.gz ICIOAHOYTJFSFV-WCQGTBRESA-N 0 0 240.255 0.337 1 0 BCAFRN COc1ccc(-n2c(=O)[nH]n(C(C)=O)c2=O)cc1 ZINC000001651198 175044122 /nfs/dbraw/zinc/04/41/22/175044122.db2.gz CDWQLPKZMZGOMK-UHFFFAOYSA-N 0 0 249.226 0.408 1 0 BCAFRN COc1nc(=O)n([C@H]2C=C[C@@H](CO)O2)cc1C ZINC000006521467 175388587 /nfs/dbraw/zinc/38/85/87/175388587.db2.gz HVGFZXHXFFJSCJ-DTWKUNHWSA-N 0 0 238.243 0.006 1 0 BCAFRN COc1nc(=O)n([C@@H]2C=C[C@H](CO)O2)cc1C ZINC000026947536 175388656 /nfs/dbraw/zinc/38/86/56/175388656.db2.gz HVGFZXHXFFJSCJ-BDAKNGLRSA-N 0 0 238.243 0.006 1 0 BCAFRN C[C@@H]1CCC[C@@]2(O1)O[C@H](CCO)C[C@H](O)[C@H]2O ZINC000013879082 176134713 /nfs/dbraw/zinc/13/47/13/176134713.db2.gz ZNKRNBMMTYREOQ-RMPHRYRLSA-N 0 0 246.303 0.165 3 0 BCAFRN C[C@H]1C[C@]2(NC(=O)NC2=O)[C@@H](C)C[N@@H+]1C ZINC000019882787 177387882 /nfs/dbraw/zinc/38/78/82/177387882.db2.gz PTZHSPUSMKLXAU-BYULHYEWSA-N 0 0 211.265 0.765 1 0 BCAFRN CC[C@H](C)[C@H]([NH3+])C(=O)NC(C(=O)[O-])[C@H](C)O ZINC000100387193 574417857 /nfs/dbraw/zinc/41/78/57/574417857.db2.gz AMRJKKZGVMUTAE-ACZMJKKPSA-N 0 0 232.280 0.142 1 0 endogenous,in-vitro BCAFRN CN1CN(C)S(=O)(=O)c2ccccc21 ZINC000028656206 536483843 /nfs/dbraw/zinc/48/38/43/536483843.db2.gz QHXFFCUJHFOTOM-UHFFFAOYSA-N 0 0 212.274 0.714 1 0 BCAFRN CC(C)CCC[C@@H](O)[C@@H]1C(=O)OC[C@H]1CO ZINC000005759048 560202917 /nfs/dbraw/zinc/20/29/17/560202917.db2.gz MZARLLPKPUWXEX-GMTAPVOTSA-N 0 0 230.304 0.955 1 0 in-vitro BCAFRN C[C@H]1CCCCC[C@H](O)C(=O)[C@@H](O)CC(=O)O1 ZINC000014636792 560223378 /nfs/dbraw/zinc/22/33/78/560223378.db2.gz LSLSZASQWJAEHT-GUBZILKMSA-N 0 0 244.287 0.563 1 0 in-vitro BCAFRN CC[C@@H](C)[C@@H](NC(=O)[C@@H]([NH3+])[C@H](C)CC)C(=O)[O-] ZINC000069485893 574048884 /nfs/dbraw/zinc/04/88/84/574048884.db2.gz BCVIOZZGJNOEQS-DOLQZWNJSA-N 0 0 244.335 0.975 1 0 endogenous,in-vitro BCAFRN CC(NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] ZINC000069487616 574416103 /nfs/dbraw/zinc/41/61/03/574416103.db2.gz DZYVHTRXWXUNOS-SNVBAGLBSA-N 0 0 236.271 0.978 1 0 endogenous,in-vitro BCAFRN CC[C@@H](C)C(NC(=O)[C@H]([NH3+])[C@@H](C)O)C(=O)[O-] ZINC000100388228 574418227 /nfs/dbraw/zinc/41/82/27/574418227.db2.gz IRSAEHXOPPXTPF-FSDSQADBSA-N 0 0 232.280 0.142 1 0 endogenous,in-vitro BCAFRN Nc1nc2c(C[C@@H]3CCCO3)c[nH]c2c(=O)[nH]1 ZINC000013831883 581100073 /nfs/dbraw/zinc/10/00/73/581100073.db2.gz FFFFDFWPELSFCP-ZETCQYMHSA-N 0 0 234.259 0.555 1 0 BCAFRN CC(C)=C[C@@H]1C[C@@H](C(=O)[O-])[C@@H]2C[NH+]=C(N)N21 ZINC000096915256 187289520 /nfs/dbraw/zinc/28/95/20/187289520.db2.gz HTHPXYZWUCIUIR-HLTSFMKQSA-N 0 0 223.276 0.634 1 0 BCAFRN NC(=O)[C@@]1([C@]2(C(N)=O)C=CC=CC2)C=CC=CC1 ZINC000205451228 347443913 /nfs/dbraw/zinc/44/39/13/347443913.db2.gz ZMCXVGWNHHMUQA-ZIAGYGMSSA-N 0 0 244.294 0.962 2 0 BCAFRN Cc1nc2c(ncnc2N)n1[C@@H]1CC[C@H](CO)O1 ZINC000026742666 180065577 /nfs/dbraw/zinc/06/55/77/180065577.db2.gz LIAOFCWIQKHVLG-SFYZADRCSA-N 0 0 249.274 0.387 1 0 BCAFRN Cc1nnc(SCCOC(N)=O)n1C ZINC000004411479 180439418 /nfs/dbraw/zinc/43/94/18/180439418.db2.gz GTOVHVMXUFTNBJ-UHFFFAOYSA-N 0 0 216.266 0.311 3 0 BCAFRN CCOC(=O)C(=O)Cc1cc(OC)cc(=O)o1 ZINC000001619910 187583558 /nfs/dbraw/zinc/58/35/58/187583558.db2.gz MECKRYCDAQUDLL-UHFFFAOYSA-N 0 0 240.211 0.323 1 0 BCAFRN CC(=O)CC1=C(OC(C)C)C2(OCCO2)[C@@H]1O ZINC000005963065 188277839 /nfs/dbraw/zinc/27/78/39/188277839.db2.gz CJJMYVHCQGSWTN-SNVBAGLBSA-N 0 0 242.271 0.762 1 0 BCAFRN CSc1ccc([C@@H](O)[C@@H](O)CO)cc1 ZINC000072122757 188307209 /nfs/dbraw/zinc/30/72/09/188307209.db2.gz HRAAKAVULPZMNE-VHSXEESVSA-N 0 0 214.286 0.795 1 0 BCAFRN C[C@@H](O)c1nc2n(C3CC3)[n-]cc-2c(=O)n1 ZINC000139502938 368345954 /nfs/dbraw/zinc/34/59/54/368345954.db2.gz FDTKRMXDVZFFCS-RXMQYKEDSA-N 0 0 220.232 0.459 2 0 BCAFRN [NH3+][C@@H](Cc1ccc(O)c(CC[18F])c1)C(=O)[O-] ZINC000102206486 181555211 /nfs/dbraw/zinc/55/52/11/181555211.db2.gz CZMWTWQTHUOMAN-UDDBGVOXSA-N 0 0 226.238 0.859 1 0 BCAFRN Nc1n[n+]([O-])c2ccc(C(F)(F)F)cc2[n+]1[O-] ZINC000150568035 181773188 /nfs/dbraw/zinc/77/31/88/181773188.db2.gz VMFWWPKYDPSDGI-UHFFFAOYSA-N 0 0 246.148 0.103 1 0 BCAFRN Nc1[nH]c2c(nc(N)[nH]c2=O)c1Cc1ccco1 ZINC000013454791 181789548 /nfs/dbraw/zinc/78/95/48/181789548.db2.gz CTDMAIGDJQOLRG-UHFFFAOYSA-N 0 0 245.242 0.599 1 0 BCAFRN Nc1ncnc2c1C(=O)N(C1CCCC1)CCO2 ZINC000096282554 181806633 /nfs/dbraw/zinc/80/66/33/181806633.db2.gz QZUCYGALGIIQQM-UHFFFAOYSA-N 0 0 248.286 0.836 1 0 BCAFRN Nc1ncnc2c1ncn2C[C@H]1CCC[C@@H]1CO ZINC000026157601 181809999 /nfs/dbraw/zinc/80/99/99/181809999.db2.gz XKKKDGVKVHEOQI-RKDXNWHRSA-N 0 0 247.302 0.817 1 0 BCAFRN CCCCN1C(=O)C(C)(C)OS1(=O)=O ZINC000095582974 168824913 /nfs/dbraw/zinc/82/49/13/168824913.db2.gz YVFYYAQSLHBKKF-UHFFFAOYSA-N 0 0 221.278 0.669 1 0 BCAFRN O=C(Cn1cc2c(n1)CCCC2)N1CCOCC1 ZINC000005146757 182065448 /nfs/dbraw/zinc/06/54/48/182065448.db2.gz SPWMUJXTFQWECQ-UHFFFAOYSA-N 0 0 249.314 0.621 3 0 BCAFRN CCCCNS(=O)(=O)[C@@H]1CCOC1=O ZINC000073313357 168872540 /nfs/dbraw/zinc/87/25/40/168872540.db2.gz QMKCMRGNRYNMAU-SSDOTTSWSA-N 0 0 221.278 0.021 1 0 BCAFRN O=CN1CCN(C(=O)c2ccco2)C1=S ZINC000001655242 182852574 /nfs/dbraw/zinc/85/25/74/182852574.db2.gz ALSXZBQWUPXOFR-UHFFFAOYSA-N 0 0 224.241 0.479 1 0 BCAFRN O=c1nc(O)nc(Cc2cccnc2)s1 ZINC000027548255 183010266 /nfs/dbraw/zinc/01/02/66/183010266.db2.gz OREGPVDUZIESDA-UHFFFAOYSA-N 0 0 221.241 0.177 1 0 BCAFRN OCCCCCn1cnc2c1NC=NC[C@H]2O ZINC000013807453 183049403 /nfs/dbraw/zinc/04/94/03/183049403.db2.gz HVFGWNIPZLNGQT-SECBINFHSA-N 0 0 238.291 0.533 1 0 BCAFRN O=c1[nH]c(=S)ccn1COCCO ZINC000027855210 183086498 /nfs/dbraw/zinc/08/64/98/183086498.db2.gz JXIZGYHLIRQJCU-UHFFFAOYSA-N 0 0 202.235 0.285 1 0 BCAFRN OCSc1nn(CO)c(=S)s1 ZINC000001659700 183103138 /nfs/dbraw/zinc/10/31/38/183103138.db2.gz VSARGXBKGOHAQT-UHFFFAOYSA-N 0 0 210.305 0.666 1 0 BCAFRN OC[C@@H]1O[C@H](n2cnc3cccnc32)C[C@@H]1O ZINC000005542370 183132726 /nfs/dbraw/zinc/13/27/26/183132726.db2.gz CFUZUDJNRCIKSC-GUBZILKMSA-N 0 0 235.243 0.072 1 0 BCAFRN CCCCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12 ZINC000034605539 169018289 /nfs/dbraw/zinc/01/82/89/169018289.db2.gz HJPYUWOIOYQZJD-UHFFFAOYSA-N 0 0 236.227 0.925 1 0 BCAFRN O[C@H]1CO[C@@H]2C[C@@H](Nc3ccccn3)O[C@H]21 ZINC000017254442 183246270 /nfs/dbraw/zinc/24/62/70/183246270.db2.gz BOLBUQFPGMKCEV-OEIWMXHLSA-N 0 0 222.244 0.368 1 0 BCAFRN CCCN1C=C(C)C=C2C(=O)N[C@@H](N)N=C21 ZINC000027428525 169185461 /nfs/dbraw/zinc/18/54/61/169185461.db2.gz AHWADGOGVAPUSM-NSHDSACASA-N 0 0 220.276 0.313 1 0 BCAFRN CCCN1C(C)=CC=C2C(=O)N[C@@H](N)N=C21 ZINC000027427514 169185482 /nfs/dbraw/zinc/18/54/82/169185482.db2.gz AAAKPBKWFMPTSQ-NSHDSACASA-N 0 0 220.276 0.313 1 0 BCAFRN O=C1N=c2ccc(Cl)c(N3CCCCC3)c2=N1 ZINC000086863972 385054014 /nfs/dbraw/zinc/05/40/14/385054014.db2.gz GDQNLZPNNKKWNO-UHFFFAOYSA-N 0 0 249.701 0.388 2 0 BCAFRN CCN1CNS(=O)(=O)c2ncc(C)cc21 ZINC000040874813 132348977 /nfs/dbraw/zinc/34/89/77/132348977.db2.gz RWXNBCXZQQPXIU-UHFFFAOYSA-N 0 0 227.289 0.466 1 0 BCAFRN C[C@H]1NS(=O)(=O)c2cnccc2N1C ZINC000000019120 132312409 /nfs/dbraw/zinc/31/24/09/132312409.db2.gz NEGILHQYVBTEIJ-LURJTMIESA-N 0 0 213.262 0.156 1 0 BCAFRN CCn1c(=O)cc(N2CCC(C)CC2)[nH]c1=O ZINC000004033797 132316016 /nfs/dbraw/zinc/31/60/16/132316016.db2.gz UXESHFIWHSGPGV-UHFFFAOYSA-N 0 0 237.303 0.793 1 0 BCAFRN NC(=O)C1CCN(c2nccc(Cl)n2)CC1 ZINC000036381438 132342285 /nfs/dbraw/zinc/34/22/85/132342285.db2.gz AZKYPLPPGRGGMZ-UHFFFAOYSA-N 0 0 240.694 0.832 1 0 BCAFRN CC(C)NC1=NS(=O)(=O)c2cnccc2N1 ZINC000101508214 167094857 /nfs/dbraw/zinc/09/48/57/167094857.db2.gz HSIVCTIDQJJERN-UHFFFAOYSA-N 0 0 240.288 0.550 1 0 BCAFRN CCOC(=O)c1cc(C(C)=O)c(=O)n(C)c1N ZINC000004195311 170291590 /nfs/dbraw/zinc/29/15/90/170291590.db2.gz ZMINDHZDQBHQJT-UHFFFAOYSA-N 0 0 238.243 0.347 3 0 BCAFRN CCOC(=O)c1cc2ccccn2c(=O)n1 ZINC000025967168 170294108 /nfs/dbraw/zinc/29/41/08/170294108.db2.gz ZEQRWNXZVWBQHA-UHFFFAOYSA-N 0 0 218.212 0.871 1 0 BCAFRN CCOC(=O)n1[nH]c(=O)n(-c2ccccc2)c1=O ZINC000001648828 170311574 /nfs/dbraw/zinc/31/15/74/170311574.db2.gz UPLUTGKGPUCJTB-UHFFFAOYSA-N 0 0 249.226 0.744 1 0 BCAFRN CC[C@H](C)N1C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@H]2C1=O ZINC000064513850 171317437 /nfs/dbraw/zinc/31/74/37/171317437.db2.gz ZLJHYEBMWQWJFY-GENCIFFESA-N 0 0 223.272 0.947 1 0 BCAFRN CCn1ccc(N2C[C@H](CO)OC2=O)c1 ZINC000082158286 172201384 /nfs/dbraw/zinc/20/13/84/172201384.db2.gz UXJWVVONZXRBQC-SECBINFHSA-N 0 0 210.233 0.826 1 0 BCAFRN CCn1sc(=O)n(CC(C)C)c1=O ZINC000084727051 172291934 /nfs/dbraw/zinc/29/19/34/172291934.db2.gz VZDGBSZWEXTQQP-UHFFFAOYSA-N 0 0 202.279 0.747 1 0 BCAFRN CN1c2cccnc2[C@H]2[C@H]1C(=O)N(C)C(=O)N2C ZINC000029135734 172972523 /nfs/dbraw/zinc/97/25/23/172972523.db2.gz LFUCBZCFKRZWDB-UWVGGRQHSA-N 0 0 246.270 0.465 1 0 BCAFRN CN1C[C@H](C(=O)Nc2ccccc2)C(=O)C1=O ZINC000139040691 173191757 /nfs/dbraw/zinc/19/17/57/173191757.db2.gz MEQLDFCXXXEMJY-VIFPVBQESA-N 0 0 232.239 0.282 1 0 BCAFRN COC(=O)/C=C(C)/C=C/[C@@H]1O[C@@H](C)OC[C@@H]1O ZINC000005808094 173495402 /nfs/dbraw/zinc/49/54/02/173495402.db2.gz QNWYWFYUOBOJIF-APFDEWGSSA-N 0 0 242.271 0.784 1 0 BCAFRN COC(=O)[C@@H]1[C@H]2C=C[C@H](S2)[C@H]1C(=O)OC ZINC000027306993 173752593 /nfs/dbraw/zinc/75/25/93/173752593.db2.gz XCYJCLXYWBLXAD-ULAWRXDQSA-N 0 0 228.269 0.619 1 0 BCAFRN COC1(OC)C(=C(N)C=O)NC(C)(C)N1O ZINC000102954603 174008728 /nfs/dbraw/zinc/00/87/28/174008728.db2.gz GRSYDNXGIOVXFM-AATRIKPKSA-N 0 0 231.252 0.173 1 0 BCAFRN COC1C(=O)C(=O)O[C@H]1[C@@H]1COC(C)(C)O1 ZINC000029405345 174012636 /nfs/dbraw/zinc/01/26/36/174012636.db2.gz IRFTYLPNPVDEBK-FSPLSTOPSA-N 0 0 230.216 0.479 1 0 BCAFRN COC1C(=O)C(=O)O[C@H]1[C@H]1COC(C)(C)O1 ZINC000029405351 174013145 /nfs/dbraw/zinc/01/31/45/174013145.db2.gz IRFTYLPNPVDEBK-VDTYLAMSSA-N 0 0 230.216 0.479 1 0 BCAFRN COCCCN1Cc2cccc(C(N)=O)c2C1=O ZINC000004992112 174234845 /nfs/dbraw/zinc/23/48/45/174234845.db2.gz VARCSQSOWLMGTH-UHFFFAOYSA-N 0 0 248.282 0.778 1 0 in-vitro BCAFRN CO[C@@H]1CC[C@H](O)[C@@H](/C=C/[N+](=O)[O-])C1 ZINC000195480598 174765083 /nfs/dbraw/zinc/76/50/83/174765083.db2.gz QYXZOFLIRWHLBP-DMBFMJDUSA-N 0 0 201.222 0.953 1 0 BCAFRN COc1cc([C@@H](OC)[C@H](O)CO)ccc1O ZINC000225403660 175014922 /nfs/dbraw/zinc/01/49/22/175014922.db2.gz QHRSPEDWEZQVJQ-MWLCHTKSSA-N 0 0 228.244 0.442 1 0 BCAFRN COc1ccc(-[n+]2nc3nonc3[n-]2)cc1 ZINC000033284159 175029251 /nfs/dbraw/zinc/02/92/51/175029251.db2.gz KPTIPJUSGUTREL-UHFFFAOYSA-N 0 0 218.196 0.231 1 0 BCAFRN COc1ccc(/C=C2\CC(=O)NC2=O)cc1O ZINC000169329448 175048444 /nfs/dbraw/zinc/04/84/44/175048444.db2.gz NXKPYDPDZWALNH-XBXARRHUSA-N 0 0 233.223 0.831 1 0 BCAFRN COc1ccc2c(c1)nc1c(O)n(N)cnc2-1 ZINC000101641883 175223596 /nfs/dbraw/zinc/22/35/96/175223596.db2.gz OWUDIYGCDFKCBN-UHFFFAOYSA-N 0 0 230.227 0.964 1 0 BCAFRN C[C@@H](O)[C@@H]1CN(C(=O)CCc2ccccc2)C1=O ZINC000045259695 175996061 /nfs/dbraw/zinc/99/60/61/175996061.db2.gz YDTDDBRCZDFVPE-PWSUYJOCSA-N 0 0 247.294 0.985 1 0 BCAFRN C[C@@H]1CC[C@@H](O)/C=C\[C@@H](O)CC(=O)O1 ZINC000145600988 176215363 /nfs/dbraw/zinc/21/53/63/176215363.db2.gz XHUGXCVNAGWNCV-LBCMHUIZSA-N 0 0 200.234 0.380 1 0 BCAFRN C[C@@H]1CN=C2c3c(ncn3C)N(C)C(=O)N21 ZINC000013475228 176324517 /nfs/dbraw/zinc/32/45/17/176324517.db2.gz HKISLJPSAZWGQZ-ZCFIWIBFSA-N 0 0 219.248 0.441 1 0 BCAFRN C[C@H](O)[C@@H](O)C[C@@H]1OC(=O)c2c1cccc2O ZINC000014917042 177007170 /nfs/dbraw/zinc/00/71/70/177007170.db2.gz OZCHPBNVKNAWHM-JUWDTYFHSA-N 0 0 238.239 0.736 1 0 BCAFRN C[C@H]1COC[C@@H]1CN1CCCNC1=C[N+](=O)[O-] ZINC000103291981 177299503 /nfs/dbraw/zinc/29/95/03/177299503.db2.gz ZYCANBPHYXSTKJ-SYOAYPNSSA-N 0 0 241.291 0.640 1 0 BCAFRN [NH3+]CC(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000069486931 574415903 /nfs/dbraw/zinc/41/59/03/574415903.db2.gz HTKJHAXHDXSVDI-UHFFFAOYSA-N 0 0 222.244 0.589 1 0 endogenous,in-vitro BCAFRN CC(C)N1CNS(=O)(=O)c2ncccc21 ZINC000013555668 535253615 /nfs/dbraw/zinc/25/36/15/535253615.db2.gz XYIRXNHMYGOGGK-UHFFFAOYSA-N 0 0 227.289 0.546 1 0 BCAFRN CC(C)CCC[C@@H](O)[C@H]1C(=O)OC[C@H]1CO ZINC000005759046 560202969 /nfs/dbraw/zinc/20/29/69/560202969.db2.gz MZARLLPKPUWXEX-MXWKQRLJSA-N 0 0 230.304 0.955 1 0 in-vitro BCAFRN C/C=C1/C2=CCCN3C(=O)O[C@@H]([C@H]1O)[C@H]23 ZINC000014717246 560224832 /nfs/dbraw/zinc/22/48/32/560224832.db2.gz OJIUACOQFBQCDF-GXJPGPACSA-N 0 0 207.229 0.827 1 0 in-vitro BCAFRN CC[C@H](C)[C@H]([NH3+])C(=O)NC(C(=O)[O-])[C@@H](C)O ZINC000100387190 574417867 /nfs/dbraw/zinc/41/78/67/574417867.db2.gz AMRJKKZGVMUTAE-XVMARJQXSA-N 0 0 232.280 0.142 1 0 endogenous,in-vitro BCAFRN C[C@@]1(c2nc3c(cccc3C(N)=O)[nH]2)CC[NH2+]1 ZINC000040430264 581092346 /nfs/dbraw/zinc/09/23/46/581092346.db2.gz YVKBOZCWSWAIOC-LBPRGKRZSA-N 0 0 230.271 0.870 1 0 BCAFRN Cc1ccc(/C=c2/sc3n(c2=O)CCCN=3)o1 ZINC000000992159 178359534 /nfs/dbraw/zinc/35/95/34/178359534.db2.gz GUXRQFHISNGRJE-JXMROGBWSA-N 0 0 248.307 0.663 3 0 BCAFRN Cc1cccc(CNc2cc(=O)[nH]c(=O)[nH]2)c1 ZINC000169343219 179102067 /nfs/dbraw/zinc/10/20/67/179102067.db2.gz GWAZIFHGTWWXCM-UHFFFAOYSA-N 0 0 231.255 0.984 1 0 BCAFRN O=Cc1nccc([C@@H]2COCCN2Cl)n1 ZINC000205429399 347443644 /nfs/dbraw/zinc/44/36/44/347443644.db2.gz ALYRSLMXPHYLFX-QMMMGPOBSA-N 0 0 227.651 0.816 2 0 BCAFRN CC(C)(C)OC(=O)N1C=C2CNN[C@H]2CC1 ZINC000205437279 347445279 /nfs/dbraw/zinc/44/52/79/347445279.db2.gz GNIOJXDQPNQFSG-VIFPVBQESA-N 0 0 225.292 0.988 2 0 BCAFRN N[C@@](O)(Cc1ccc(Br)cc1)NO ZINC000205412243 348512039 /nfs/dbraw/zinc/51/20/39/348512039.db2.gz ICJPBYUDWJMTBR-QMMMGPOBSA-N 0 0 247.092 0.575 2 0 BCAFRN Cc1nc2ncnn2c2c1CCN2C[C@@H](C)O ZINC000028019493 180116234 /nfs/dbraw/zinc/11/62/34/180116234.db2.gz UMDUCNFTLXWYAA-SSDOTTSWSA-N 0 0 233.275 0.176 1 0 BCAFRN COC(=O)[C@H]1C/C(=C/N(C)C)C(=S)N1 ZINC000001653526 187926113 /nfs/dbraw/zinc/92/61/13/187926113.db2.gz SEOGUMAXOKMHEU-KXTMECRCSA-N 0 0 214.290 0.294 1 0 BCAFRN C=C(NC(C)=O)C(=O)NCc1ccccc1OC ZINC000103217324 187977824 /nfs/dbraw/zinc/97/78/24/187977824.db2.gz PYIUYXOOFHQOQW-UHFFFAOYSA-N 0 0 248.282 0.961 1 0 BCAFRN Cc1cnc(N)c2ncn([C@@H]3CC[C@@H](O)[C@H]3O)c21 ZINC000117792491 188328140 /nfs/dbraw/zinc/32/81/40/188328140.db2.gz ZQBPJFFFPKDRPP-XLDPMVHQSA-N 0 0 248.286 0.379 1 0 BCAFRN [NH2+]=C1NC([O-])=C[C@@H](c2ccc(F)cc2)N1 ZINC000020134733 181338181 /nfs/dbraw/zinc/33/81/81/181338181.db2.gz WDWGKCXMGPQXJD-QMMMGPOBSA-N 0 0 207.208 0.701 1 0 BCAFRN N=C1NC(=O)C[C@H](Cc2ccccc2)N1 ZINC000006817736 181339578 /nfs/dbraw/zinc/33/95/78/181339578.db2.gz BCOIQAHGFQHDCM-VIFPVBQESA-N 0 0 203.245 0.432 1 0 BCAFRN NS(=O)(=O)Oc1c(F)cc(F)cc1F ZINC000048999171 181528565 /nfs/dbraw/zinc/52/85/65/181528565.db2.gz TVQKGOMPDMZMBX-UHFFFAOYSA-N 0 0 227.163 0.686 1 0 BCAFRN NS(=O)(=O)Oc1ccc2c(c1)OC(=O)CC2 ZINC000013555301 181528800 /nfs/dbraw/zinc/52/88/00/181528800.db2.gz VVWSMDBCZFWJJZ-UHFFFAOYSA-N 0 0 243.240 0.121 1 0 BCAFRN Nc1ncnc2c1ncn2[C@@H]1C=C(F)[C@@H](CO)C1 ZINC000040810699 181809667 /nfs/dbraw/zinc/80/96/67/181809667.db2.gz VCYFRVYLPOYTDT-RQJHMYQMSA-N 0 0 249.249 0.815 1 0 BCAFRN O=C(COCc1ccccc1)N[C@@H]1CCOC1=O ZINC000040503543 182000532 /nfs/dbraw/zinc/00/05/32/182000532.db2.gz MDDLQXZWYAMHHY-LLVKDONJSA-N 0 0 249.266 0.635 1 0 BCAFRN O=C(Cc1ccccc1)Nc1nonc1CO ZINC000169323241 182044042 /nfs/dbraw/zinc/04/40/42/182044042.db2.gz GXRLMWYFHNZNKR-UHFFFAOYSA-N 0 0 233.227 0.743 1 0 BCAFRN O=C(Cn1ncn2cccc2c1=O)N1CCCC1 ZINC000006799467 182075240 /nfs/dbraw/zinc/07/52/40/182075240.db2.gz SAVLQRINKAMZBQ-UHFFFAOYSA-N 0 0 246.270 0.118 1 0 BCAFRN O=C1NC(=O)[C@]2(CCc3cc4c(cc32)OCO4)N1 ZINC000026493194 182794393 /nfs/dbraw/zinc/79/43/93/182794393.db2.gz VRWLKAXHAFPEHR-GFCCVEGCSA-N 0 0 246.222 0.396 1 0 BCAFRN O=C1N[C@@](O)(c2cccc(O)c2)c2ccncc21 ZINC000064379410 182818882 /nfs/dbraw/zinc/81/88/82/182818882.db2.gz KZNWFKKNAHKDFY-CYBMUJFWSA-N 0 0 242.234 0.724 1 0 BCAFRN O=C1N[C@@H]2[C@@H](C[C@@H]3[C@H]2NC(=O)c2cccn23)O1 ZINC000103301493 182822411 /nfs/dbraw/zinc/82/24/11/182822411.db2.gz NRIORDURFSZUFS-FNCVBFRFSA-N 0 0 233.227 0.022 1 0 BCAFRN O=S1(=O)N[C@@H]2c3ccccc3C[C@H]2O1 ZINC000013109221 182916043 /nfs/dbraw/zinc/91/60/43/182916043.db2.gz RAKVELNBJSGEJZ-RKDXNWHRSA-N 0 0 211.242 0.517 3 0 BCAFRN O=c1[nH]ccc2c(N[C@@H]3CCCOC3)ncnc12 ZINC000096285217 182977635 /nfs/dbraw/zinc/97/76/35/182977635.db2.gz IEOKLAOBGKUVKG-MRVPVSSYSA-N 0 0 246.270 0.909 1 0 BCAFRN O=c1nc(NCC2CC2)c2cccnc2n1O ZINC000169350740 183009940 /nfs/dbraw/zinc/00/99/40/183009940.db2.gz PFHIEVVRQBULPV-UHFFFAOYSA-N 0 0 232.243 0.851 1 0 BCAFRN O=c1oc(CO)c(CO)c2cc(O)cc(O)c12 ZINC000095589495 183012509 /nfs/dbraw/zinc/01/25/09/183012509.db2.gz BMXXWGOJVOYVJX-UHFFFAOYSA-N 0 0 238.195 0.189 1 0 BCAFRN O=c1[nH]cnc2c(COCCCO)c[nH]c21 ZINC000017216445 183061601 /nfs/dbraw/zinc/06/16/01/183061601.db2.gz JWDOOSPBDDZILJ-UHFFFAOYSA-N 0 0 223.232 0.563 1 0 BCAFRN OC[C@@H]1C[C@@H](F)[C@@H](n2cnc3cncnc32)O1 ZINC000017188597 183129129 /nfs/dbraw/zinc/12/91/29/183129129.db2.gz FDVQUYZZLFRUIS-PJKMHFRUSA-N 0 0 238.222 0.444 1 0 BCAFRN OC[C@H]1O[C@@H](n2ccc3cncnc32)C[C@@H]1O ZINC000096902882 183157933 /nfs/dbraw/zinc/15/79/33/183157933.db2.gz AEQRATFTZKRUBX-IVZWLZJFSA-N 0 0 235.243 0.072 1 0 BCAFRN OC[C@H]1O[C@@H](n2cnc3cnccc32)C[C@@H]1O ZINC000029219546 183157966 /nfs/dbraw/zinc/15/79/66/183157966.db2.gz ICRFUVHKFMKEIV-HBNTYKKESA-N 0 0 235.243 0.072 1 0 BCAFRN OC[C@H]1O[C@@H](n2cnc3ccccc32)C[C@@H]1O ZINC000013152278 183158122 /nfs/dbraw/zinc/15/81/22/183158122.db2.gz NBYVJYKXKSDSFB-QJPTWQEYSA-N 0 0 234.255 0.677 1 0 BCAFRN O[C@@]12ON[C@H](c3ccccn3)[C@@H]1N1CCC2CC1 ZINC000000519462 183217933 /nfs/dbraw/zinc/21/79/33/183217933.db2.gz KLTSQZBRJBGNKN-AGIUHOORSA-N 0 0 247.298 0.440 1 0 BCAFRN CCCN1c2ccc(C(N)=O)cc2C(=O)C1=O ZINC000035994168 169184049 /nfs/dbraw/zinc/18/40/49/169184049.db2.gz UPFRLUKDHMINPH-UHFFFAOYSA-N 0 0 232.239 0.725 1 0 BCAFRN [O-][n+]1nn(-c2ccccc2)c(CO)c1Cl ZINC000084690239 183319008 /nfs/dbraw/zinc/31/90/08/183319008.db2.gz JESTWMQEZRDMBQ-UHFFFAOYSA-N 0 0 225.635 0.651 1 0 BCAFRN CC(=O)[C@@](C)(O)[C@@](C)(O)Br ZINC000086864456 385057149 /nfs/dbraw/zinc/05/71/49/385057149.db2.gz YQLYMQFCFXDIHW-PHDIDXHHSA-N 0 0 211.055 0.430 2 0 BCAFRN CN1c2ncccc2N2C(=O)CCC[C@H]2C1=O ZINC000001647102 132314312 /nfs/dbraw/zinc/31/43/12/132314312.db2.gz BNONFRNSFDUJHB-VIFPVBQESA-N 0 0 231.255 0.944 1 0 BCAFRN CCCN1CN(C)c2ccncc2S1(=O)=O ZINC000013555640 132321975 /nfs/dbraw/zinc/32/19/75/132321975.db2.gz POMDHXUPYNRPQD-UHFFFAOYSA-N 0 0 241.316 0.890 1 0 BCAFRN CC[C@H]1NS(=O)(=O)c2cnccc2N1C ZINC000013555636 132322123 /nfs/dbraw/zinc/32/21/23/132322123.db2.gz IRKRZZQQHAXITC-VIFPVBQESA-N 0 0 227.289 0.546 1 0 BCAFRN O=c1cnc2ccc(Br)cc2[nH]1 ZINC000205436676 398000973 /nfs/dbraw/zinc/00/09/73/398000973.db2.gz FQICMKCYKXNGEE-UHFFFAOYSA-N 0 0 225.045 0.229 2 0 BCAFRN CC1=C(C(N)=O)[C@H](c2ccco2)NC(=O)N1 ZINC000103243197 168079929 /nfs/dbraw/zinc/07/99/29/168079929.db2.gz DLPMGHLISCJJMA-QMMMGPOBSA-N 0 0 221.216 0.393 1 0 BCAFRN CCC(=O)NCc1c(O)c(=O)cc(C)n1C ZINC000013558682 168233290 /nfs/dbraw/zinc/23/32/90/168233290.db2.gz SBENANDJCBTBOY-UHFFFAOYSA-N 0 0 224.260 0.426 1 0 BCAFRN CCOC(=O)C(=O)Nc1ccccc(O)c1=O ZINC000169316483 170184237 /nfs/dbraw/zinc/18/42/37/170184237.db2.gz JHJNZBLJIGRVDT-UHFFFAOYSA-N 0 0 237.211 0.254 1 0 BCAFRN CCOC(=O)C1=c2c(cccc2F)=N[C@H]1C ZINC000038536682 170192114 /nfs/dbraw/zinc/19/21/14/170192114.db2.gz LSJXNYWBEZQZMA-ZETCQYMHSA-N 0 0 221.231 0.561 2 0 BCAFRN CCOC(=O)C1=c2ccc(F)cc2=N[C@@H]1C ZINC000038536683 170192387 /nfs/dbraw/zinc/19/23/87/170192387.db2.gz HLOJZNBXAAITNF-SSDOTTSWSA-N 0 0 221.231 0.561 2 0 BCAFRN CCOC(=O)C[C@H](C(=O)OCC)n1ccnc1 ZINC000029412219 170232458 /nfs/dbraw/zinc/23/24/58/170232458.db2.gz KIWTYXNPDAOSOB-SECBINFHSA-N 0 0 240.259 0.941 1 0 BCAFRN CCOC(=O)[C@@H]1CCCCN1C(=O)C(C)=O ZINC000026942648 170257187 /nfs/dbraw/zinc/25/71/87/170257187.db2.gz UGLHVWLPNYTJDX-VIFPVBQESA-N 0 0 227.260 0.520 1 0 BCAFRN CCO[C@H]1C[C@H]2OC(=O)[C@@H]1C=C2C(=O)OC ZINC000017198687 170512202 /nfs/dbraw/zinc/51/22/02/170512202.db2.gz UCXFKRJNIWNODK-BWVDBABLSA-N 0 0 226.228 0.436 1 0 BCAFRN CC[C@@H](CO)OCn1cnc2c1ncnc2N ZINC000003648318 170844504 /nfs/dbraw/zinc/84/45/04/170844504.db2.gz QJXCNFGHYLBSTA-ZETCQYMHSA-N 0 0 237.263 0.154 1 0 BCAFRN CC[C@H](C(N)=O)N1CC2(CCC2)CC1=O ZINC000027635535 171243570 /nfs/dbraw/zinc/24/35/70/171243570.db2.gz RFWUZAUETMTLTL-MRVPVSSYSA-N 0 0 210.277 0.653 1 0 BCAFRN CN(C)C(=O)n1nnnc1CCc1ccccc1 ZINC000040938231 172393283 /nfs/dbraw/zinc/39/32/83/172393283.db2.gz UWUGHOJZYFTIIK-UHFFFAOYSA-N 0 0 245.286 0.988 1 0 BCAFRN CN1CCC[C@@H]1c1nc2c[nH]cc(C(N)=O)c-2n1 ZINC000095604792 173036436 /nfs/dbraw/zinc/03/64/36/173036436.db2.gz GOSOUIMLPYNXHR-SECBINFHSA-N 0 0 245.286 0.824 1 0 BCAFRN CN(c1cccnc1)[C@H]1CN(C)C(=O)N(C)C1=O ZINC000029151266 173192781 /nfs/dbraw/zinc/19/27/81/173192781.db2.gz DEEHWFZDPRXHMW-JTQLQIEISA-N 0 0 248.286 0.410 1 0 BCAFRN COC(=O)Cn1cnc2c1nc(F)nc2Cl ZINC000061945282 173646954 /nfs/dbraw/zinc/64/69/54/173646954.db2.gz GMBUXGKOXHYRFX-UHFFFAOYSA-N 0 0 244.613 0.792 3 0 BCAFRN COC(=O)[C@H](CCSC)N1C[C@H]1C(=O)OC ZINC000028564406 173794529 /nfs/dbraw/zinc/79/45/29/173794529.db2.gz ZIPXNNMYQJPRQH-KHSUWTBESA-N 0 0 247.316 0.138 1 0 BCAFRN COC1=C(OC)[C@H]([C@@H]2COC(C)(C)O2)OC1=O ZINC000029463313 174013317 /nfs/dbraw/zinc/01/33/17/174013317.db2.gz WYLJAFOQULODLP-BQBZGAKWSA-N 0 0 244.243 0.568 1 0 BCAFRN COC1=C(OC)/C(=C/Cn2ccnc2)OC1=O ZINC000103277342 174013505 /nfs/dbraw/zinc/01/35/05/174013505.db2.gz PUWIPRQFWPLARP-BAQGIRSFSA-N 0 0 236.227 0.828 1 0 BCAFRN CO[C@H]1CC[C@H](O)[C@@H](/C=C/[N+](=O)[O-])C1 ZINC000105439760 174894585 /nfs/dbraw/zinc/89/45/85/174894585.db2.gz QYXZOFLIRWHLBP-NNOMOCGJSA-N 0 0 201.222 0.953 1 0 BCAFRN COc1cc(OC)c(N)c2c1[C@@H](O)OC2=O ZINC000028821243 175009139 /nfs/dbraw/zinc/00/91/39/175009139.db2.gz SWDKNUWRHGICLR-VIFPVBQESA-N 0 0 225.200 0.447 1 0 BCAFRN COc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1OC ZINC000000481008 175030104 /nfs/dbraw/zinc/03/01/04/175030104.db2.gz VNMOFKAMZFOUMC-UHFFFAOYSA-N 0 0 248.238 0.747 3 0 BCAFRN COc1ccc(N)c([C@@H](O)CCNC(C)=O)c1 ZINC000005832900 175137398 /nfs/dbraw/zinc/13/73/98/175137398.db2.gz FSLGWVXOYYWJRH-LBPRGKRZSA-N 0 0 238.287 0.837 1 0 BCAFRN COc1cccc(Cc2c[nH]c(=O)[nH]c2=O)c1 ZINC000001750584 175272534 /nfs/dbraw/zinc/27/25/34/175272534.db2.gz NOFPXZXTKXPRDN-UHFFFAOYSA-N 0 0 232.239 0.663 1 0 BCAFRN COc1cccc2c1C[C@H]1C(=O)N(C)CC(=O)N21 ZINC000013553904 175303227 /nfs/dbraw/zinc/30/32/27/175303227.db2.gz ZJOTVAYTCJHWQQ-JTQLQIEISA-N 0 0 246.266 0.425 1 0 BCAFRN COc1nc(C[C@@H]2CCCO2)cc(=O)n1C ZINC000027521023 175392169 /nfs/dbraw/zinc/39/21/69/175392169.db2.gz CBDMAEXODJLIMR-VIFPVBQESA-N 0 0 224.260 0.510 1 0 BCAFRN Cc1c([O-])[n+]2ccsc2n(CC2CC2)c1=O ZINC000028263228 176044751 /nfs/dbraw/zinc/04/47/51/176044751.db2.gz YLZGROFWBKUCRW-SSDOTTSWSA-N 0 0 237.304 0.988 1 0 BCAFRN C[C@@H]1C[C@H](O)/C=C\[C@@H](O)CCC(=O)O1 ZINC000169364217 176426551 /nfs/dbraw/zinc/42/65/51/176426551.db2.gz DKWZZACTRIWLJJ-VWAQZPJRSA-N 0 0 200.234 0.380 1 0 BCAFRN C[C@H]1CCC[C@]2(O[C@H](CCO)C[C@H](O)[C@H]2O)O1 ZINC000013110988 177128660 /nfs/dbraw/zinc/12/86/60/177128660.db2.gz ZNKRNBMMTYREOQ-RNWYCLNJSA-N 0 0 246.303 0.165 3 0 BCAFRN C[C@H]1C[C@]2(O)c3nonc3CC[C@H]2N1O ZINC000013116483 177388108 /nfs/dbraw/zinc/38/81/08/177388108.db2.gz PBAFDZIDMOFPGN-MTQIGAJGSA-N 0 0 211.221 0.055 1 0 BCAFRN CC(=O)[C@@]1(O)c2ccccc2C=C[C@@H]1O ZINC000086862269 322962968 /nfs/dbraw/zinc/96/29/68/322962968.db2.gz LHWGUIJGRXTICY-NWDGAFQWSA-N 0 0 204.225 0.851 2 0 BCAFRN CC[C@H](C)C(NC(=O)[C@@H](C)[NH3+])C(=O)[O-] ZINC000069486213 574415659 /nfs/dbraw/zinc/41/56/59/574415659.db2.gz KKNSFNYPKNFVJM-NTSWFWBYSA-N 0 0 202.254 0.781 1 0 endogenous,in-vitro BCAFRN O=C1C=C2C[C@H]3[C@H]4C[C@]2(O1)[C@@H]1CC[C@H](O4)N31 ZINC000095913905 560056242 /nfs/dbraw/zinc/05/62/42/560056242.db2.gz ZRSYOIQDDLBASW-YXZBHFDYSA-N 0 0 219.240 0.574 1 0 biogenic,in-vitro BCAFRN CC(C)CC(NC(=O)[C@@H](C)[NH3+])C(=O)[O-] ZINC000069486221 571774328 /nfs/dbraw/zinc/77/43/28/571774328.db2.gz UQNOZFPHQKHBCN-ZCFIWIBFSA-N 0 0 202.254 0.781 1 0 endogenous,in-vitro BCAFRN Cc1cc2c(c(N)nn2C)c(N2CC[C@H](O)C2)n1 ZINC000072112676 178283407 /nfs/dbraw/zinc/28/34/07/178283407.db2.gz VSJVYTRCQPNMRU-QMMMGPOBSA-N 0 0 247.302 0.430 1 0 BCAFRN CCC(CC)NC(=O)CN1CCC[N@H+](C)CC1 ZINC000096271345 168377642 /nfs/dbraw/zinc/37/76/42/168377642.db2.gz IDBVISFJZAWHOF-UHFFFAOYSA-N 0 0 241.379 0.929 1 0 BCAFRN CC(=O)[C@@]1(O)C=C(F)C=C[C@@]1(O)Cl ZINC000205477822 398273545 /nfs/dbraw/zinc/27/35/45/398273545.db2.gz JRGUESZCTGOAGA-YUMQZZPRSA-N 0 0 206.600 0.657 2 0 BCAFRN CC(=O)NCCOc1cccc2c1OCCO2 ZINC000013781807 187251317 /nfs/dbraw/zinc/25/13/17/187251317.db2.gz BNDIUJAGIVERMC-UHFFFAOYSA-N 0 0 237.255 0.973 1 0 BCAFRN C/C=C\c1cc2c(c(=O)o1)C(=O)[C@H](O)[C@@H](C)O2 ZINC000017430999 187251789 /nfs/dbraw/zinc/25/17/89/187251789.db2.gz SDKXGAICTNHFCN-KNLIYWJKSA-N 0 0 236.223 0.997 3 0 BCAFRN O=c1[nH]c2cn(-c3ccccc3)nc2c(=O)[nH]1 ZINC000045315699 187269765 /nfs/dbraw/zinc/26/97/65/187269765.db2.gz KFZIPDBORAJIAS-UHFFFAOYSA-N 0 0 228.211 0.814 1 0 BCAFRN O=C1[N-]C(=O)/C(=C/c2cccc3c2OCO3)N1 ZINC000064550041 187273717 /nfs/dbraw/zinc/27/37/17/187273717.db2.gz PRECQMQTUBOIDD-DAXSKMNVSA-N 0 0 232.195 0.596 1 0 BCAFRN CCCc1cn([C@@H]2C[C@H](CO)N(C)O2)nn1 ZINC000103235514 187291096 /nfs/dbraw/zinc/29/10/96/187291096.db2.gz HDJRRYNVYKWBOL-ZJUUUORDSA-N 0 0 226.280 0.357 1 0 BCAFRN CC1(C)[C@@H]2CC(=O)O[C@]2(CO)C=C[C@H]1O ZINC000014588048 290753832 /nfs/dbraw/zinc/75/38/32/290753832.db2.gz LXPGLWRCFAPCPH-RNSXUZJQSA-N 0 0 212.245 0.238 1 0 biogenic,in-vitro BCAFRN CO[C@H]1C[C@@H]2[C@@H](O)C[C@](C)(O)[C@H]2[C@@H](OC)O1 ZINC000033832082 290754787 /nfs/dbraw/zinc/75/47/87/290754787.db2.gz YBCFURRNWBFVNX-AKKLPLMASA-N 0 0 232.276 0.100 1 0 biogenic,in-vitro BCAFRN C[C@]1(CO)C(=O)OC[C@@H]2C(CO)=CC[C@@H]21 ZINC000033831384 290755333 /nfs/dbraw/zinc/75/53/33/290755333.db2.gz BTTOWNPBHGPOLE-WCABBAIRSA-N 0 0 212.245 0.097 1 0 biogenic,in-vitro BCAFRN Cc1cccc(-n2cnc3c2nc(N)[nH]c3=O)c1 ZINC000001745648 179001150 /nfs/dbraw/zinc/00/11/50/179001150.db2.gz FDIHUUUYOUAIJD-UHFFFAOYSA-N 0 0 241.254 0.999 1 0 BCAFRN CC(O)(O)Nc1ccc(Cl)c(N)c1 ZINC000205406976 348509278 /nfs/dbraw/zinc/50/92/78/348509278.db2.gz RHUIIHFFQOREQF-UHFFFAOYSA-N 0 0 202.641 0.992 2 0 BCAFRN CC(=O)O[C@H]1C=CC(=O)O[C@H]1[C@H]1O[C@@H]1C ZINC000011677401 187587157 /nfs/dbraw/zinc/58/71/57/187587157.db2.gz SPKNARKFCOPTSY-XWPZMVOTSA-N 0 0 212.201 0.187 1 0 BCAFRN CC(=O)CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O)C[C@@H]1O ZINC000036386594 188285963 /nfs/dbraw/zinc/28/59/63/188285963.db2.gz KDIFLHQRDPSWHT-CSYMLDBXSA-N 0 0 246.303 0.617 3 0 BCAFRN Cc1cc2cncnc2n1[C@H]1C[C@H](O)[C@@H](CO)O1 ZINC000096902881 188322093 /nfs/dbraw/zinc/32/20/93/188322093.db2.gz WVMWRYGUFBVQSK-HBNTYKKESA-N 0 0 249.270 0.380 1 0 BCAFRN NC(=O)CC[C@@H]1NCc2ccccc2NC1=O ZINC000028956368 181227877 /nfs/dbraw/zinc/22/78/77/181227877.db2.gz FBYPIHJQFVPXQQ-JTQLQIEISA-N 0 0 233.271 0.362 1 0 BCAFRN NC(=O)c1nc(-c2ccc(C(N)=O)cc2)oc1N ZINC000013686760 181293209 /nfs/dbraw/zinc/29/32/09/181293209.db2.gz VCPNMLBEDFGMHM-UHFFFAOYSA-N 0 0 246.226 0.122 1 0 BCAFRN NC(=O)c1cccc(/C=C/C(=O)OCCO)c1 ZINC000029410463 181302458 /nfs/dbraw/zinc/30/24/58/181302458.db2.gz PKRNSRQUWAACBR-SNAWJCMRSA-N 0 0 235.239 0.334 1 0 BCAFRN NC(=O)c1ccccc1O[C@H]1CCOC1=O ZINC000095559462 181306715 /nfs/dbraw/zinc/30/67/15/181306715.db2.gz HBKSLDNFDXJXJZ-VIFPVBQESA-N 0 0 221.212 0.480 1 0 BCAFRN NS(=O)(=O)Oc1ccc(F)c(F)c1F ZINC000048999498 181528844 /nfs/dbraw/zinc/52/88/44/181528844.db2.gz RINIKRFVIYFGKH-UHFFFAOYSA-N 0 0 227.163 0.686 1 0 BCAFRN [NH3+][C@@H](Cc1ccc(O)c(CCF)c1)C(=O)[O-] ZINC000028889227 181555027 /nfs/dbraw/zinc/55/50/27/181555027.db2.gz CZMWTWQTHUOMAN-VIFPVBQESA-N 0 0 227.235 0.859 1 0 BCAFRN Nc1nc2c(ncn2[C@@H]2CC[C@H](CO)C2)c(N)n1 ZINC000013220000 181786131 /nfs/dbraw/zinc/78/61/31/181786131.db2.gz KYRWUVXJWUCGCC-NKWVEPMBSA-N 0 0 248.290 0.324 1 0 BCAFRN Nc1nc2c(ncn2[C@H]2CCC[C@H]2CO)c(=O)[nH]1 ZINC000006585303 181791307 /nfs/dbraw/zinc/79/13/07/181791307.db2.gz MEZRKQQCOBQFMS-BQBZGAKWSA-N 0 0 249.274 0.035 1 0 BCAFRN Nc1nccc(-c2c[nH]c3[nH]ccc(=O)c23)n1 ZINC000029135124 181800227 /nfs/dbraw/zinc/80/02/27/181800227.db2.gz JYGNOLIKBUTZNC-UHFFFAOYSA-N 0 0 227.227 0.895 1 0 in-vivo BCAFRN O=C(NC1CC1)c1c(O)[nH]c(=S)[nH]c1=O ZINC000017214001 182099088 /nfs/dbraw/zinc/09/90/88/182099088.db2.gz DHSICKBMNGDWFI-UHFFFAOYSA-N 0 0 227.245 0.030 1 0 BCAFRN O=c1ccn(CC2(CO)CCCC2)c(=O)[nH]1 ZINC000001645806 183003499 /nfs/dbraw/zinc/00/34/99/183003499.db2.gz XRMLZSMDIODHLH-UHFFFAOYSA-N 0 0 224.260 0.089 1 0 BCAFRN CCCN1C=C(C)C=C2C(=O)N[C@H](N)N=C21 ZINC000027428530 169185547 /nfs/dbraw/zinc/18/55/47/169185547.db2.gz AHWADGOGVAPUSM-LLVKDONJSA-N 0 0 220.276 0.313 1 0 BCAFRN [O-][n+]1nc(N2CCCC2)[n+]([O-])c2ccccc21 ZINC000169294433 183319145 /nfs/dbraw/zinc/31/91/45/183319145.db2.gz FZKHFYLSBOGBAW-UHFFFAOYSA-N 0 0 232.243 0.102 1 0 BCAFRN O=C([O-])c1ccccc1CC[C@H]1C[NH2+]CCN1 ZINC000067173250 386716541 /nfs/dbraw/zinc/71/65/41/386716541.db2.gz UOLULVNYOGAMLS-NSHDSACASA-N 0 0 234.299 0.879 2 0 BCAFRN Cc1nc(C)c(N2CC[NH2+]CC2)c(=O)[nH]1 ZINC000005503738 132317688 /nfs/dbraw/zinc/31/76/88/132317688.db2.gz GJVNXGXWCKVSPF-UHFFFAOYSA-N 0 0 208.265 0.209 1 0 BCAFRN Nc1nc(N)c2nc(N3CCCCC3)cnc2n1 ZINC000029226730 132334248 /nfs/dbraw/zinc/33/42/48/132334248.db2.gz JWZGSCLGICUMES-UHFFFAOYSA-N 0 0 245.290 0.575 1 0 BCAFRN CO[C@]1(NC(=O)OC(C)(C)C)C(=O)N[C@H]1C ZINC000205414502 397900299 /nfs/dbraw/zinc/90/02/99/397900299.db2.gz XBKJYKAESMLRIH-WKEGUHRASA-N 0 0 230.264 0.372 2 0 BCAFRN CC(C)(C)C(=O)O[C@@H]1CO[C@H]2[C@H](O)CO[C@H]12 ZINC000005892724 166536546 /nfs/dbraw/zinc/53/65/46/166536546.db2.gz CHIWEWKYIIQJRZ-LURQLKTLSA-N 0 0 230.260 0.103 1 0 BCAFRN CC1(C)[C@@H](CCO)C[C@@H]1n1ccc(=O)[nH]c1=O ZINC000001861965 168002606 /nfs/dbraw/zinc/00/26/06/168002606.db2.gz VGTUOOXWIVLHSR-IUCAKERBSA-N 0 0 238.287 0.506 1 0 BCAFRN CC1=C2C(=O)N[C@@H](N)N=C2N(CCC(C)C)C=C1 ZINC000027424391 168090380 /nfs/dbraw/zinc/09/03/80/168090380.db2.gz NAWLBWMUPRTSGE-ZDUSSCGKSA-N 0 0 248.330 0.949 1 0 BCAFRN CC1=C[C@@H](c2ccccc2)N[C@@H](NN)N1 ZINC000101879594 168125817 /nfs/dbraw/zinc/12/58/17/168125817.db2.gz YRZUEJBQVDVCOU-QWRGUYRKSA-N 0 0 204.277 0.571 1 0 BCAFRN CC1=C[C@]2(C)O[C@H]3C(=O)N(C)C(=O)[C@@H]3[C@@H]2N=C1 ZINC000100059887 168131588 /nfs/dbraw/zinc/13/15/88/168131588.db2.gz WONHXFFEUTVEGY-NHRVJRKFSA-N 0 0 234.255 0.158 1 0 BCAFRN CCNC(=O)c1nc(C)nc(NCC)n1 ZINC000103197353 170104964 /nfs/dbraw/zinc/10/49/64/170104964.db2.gz ZVPXOXXPQJXKIA-UHFFFAOYSA-N 0 0 209.253 0.362 1 0 BCAFRN CCNc1ncc2ncc(=O)n(CCOC)c2n1 ZINC000004238719 170178613 /nfs/dbraw/zinc/17/86/13/170178613.db2.gz VLBCVWVMZHGYGX-UHFFFAOYSA-N 0 0 249.274 0.265 1 0 BCAFRN CCOC(=O)CC1=Nc2nonc2NC(=O)C1 ZINC000102690149 170178771 /nfs/dbraw/zinc/17/87/71/170178771.db2.gz JNDQGKCIABSTFJ-DAXSKMNVSA-N 0 0 238.203 0.920 1 0 BCAFRN CCOC(=O)C1=c2c(cncc2Cl)=NC1 ZINC000095742740 170192025 /nfs/dbraw/zinc/19/20/25/170192025.db2.gz FMKYZIXSZMZHCY-UHFFFAOYSA-N 0 0 224.647 0.082 2 0 BCAFRN CCOC(=O)CCCn1cc(C(=O)OC)nn1 ZINC000001647333 170203688 /nfs/dbraw/zinc/20/36/88/170203688.db2.gz LLDVPIYBVOKDRC-UHFFFAOYSA-N 0 0 241.247 0.408 1 0 BCAFRN CCOC(=O)[C@@H]1CCCCN1C(=O)C(=O)CC ZINC000026954340 170257126 /nfs/dbraw/zinc/25/71/26/170257126.db2.gz LMKBKBZKCHJCQA-VIFPVBQESA-N 0 0 241.287 0.910 1 0 BCAFRN CC[C@@H]1COC[C@@H]1CNC(=C[N+](=O)[O-])NC ZINC000103291958 171108378 /nfs/dbraw/zinc/10/83/78/171108378.db2.gz QHEYTIZEWKNEBW-BUDQVDAVSA-N 0 0 229.280 0.544 1 0 BCAFRN CC[C@H]1[C@@H](Cc2cncn2C)CO[C@@H]1O ZINC000013447169 171158446 /nfs/dbraw/zinc/15/84/46/171158446.db2.gz ZBJCAOLDEOJYGM-LSJOCFKGSA-N 0 0 210.277 0.954 1 0 BCAFRN CN1CCC[C@H]1c1nc2c[nH]cc(C(N)=O)c-2n1 ZINC000095604793 173059228 /nfs/dbraw/zinc/05/92/28/173059228.db2.gz GOSOUIMLPYNXHR-VIFPVBQESA-N 0 0 245.286 0.824 1 0 BCAFRN CN1C[C@@H](Nc2cccnc2)C(=O)N(C)C1=O ZINC000029151294 173188984 /nfs/dbraw/zinc/18/89/84/173188984.db2.gz TYYYQAIITLOGKT-SECBINFHSA-N 0 0 234.259 0.386 1 0 BCAFRN CNC(=S)NCCCn1nc(C)ccc1=O ZINC000027211377 173316321 /nfs/dbraw/zinc/31/63/21/173316321.db2.gz PIBJUUVNOGKSLC-UHFFFAOYSA-N 0 0 240.332 0.036 1 0 BCAFRN COC1=C(OC)[C@@H]([C@@H]2COC(C)(C)O2)OC1=O ZINC000029463309 174012706 /nfs/dbraw/zinc/01/27/06/174012706.db2.gz WYLJAFOQULODLP-NKWVEPMBSA-N 0 0 244.243 0.568 1 0 BCAFRN COc1ccc(N(OC)C(=O)C=O)c(O)c1 ZINC000028821223 175137541 /nfs/dbraw/zinc/13/75/41/175137541.db2.gz SFWTWDRONGBACJ-UHFFFAOYSA-N 0 0 225.200 0.494 1 0 BCAFRN C[C@@H]1C(=O)C(=O)N(c2ccccc2)N1C ZINC000104855513 176041622 /nfs/dbraw/zinc/04/16/22/176041622.db2.gz SPKAAVODBUNOOV-MRVPVSSYSA-N 0 0 204.229 0.838 2 0 BCAFRN C[C@H]1COC[C@H]1CN1CCCNC1=C[N+](=O)[O-] ZINC000103291984 177300535 /nfs/dbraw/zinc/30/05/35/177300535.db2.gz ZYCANBPHYXSTKJ-GAOAYCLHSA-N 0 0 241.291 0.640 1 0 BCAFRN C[C@H]1C[C@@H](n2cnc3c2ccnc3N)[C@H](O)[C@H]1O ZINC000026183522 177339532 /nfs/dbraw/zinc/33/95/32/177339532.db2.gz ORUREXCBCPRFQK-MUDVNKCMSA-N 0 0 248.286 0.316 1 0 BCAFRN C[C@@H]1Cc2[nH]c(=O)c(=O)cc(O)c2C[C@@H]1C ZINC000013605945 177388086 /nfs/dbraw/zinc/38/80/86/177388086.db2.gz OMKQPWYZQMJAGE-NKWVEPMBSA-N 0 0 221.256 0.812 1 0 BCAFRN CC(C)C[C@@H]([NH3+])C(=O)NC(C)C(=O)[O-] ZINC000069487275 574416001 /nfs/dbraw/zinc/41/60/01/574416001.db2.gz CDMGJDKMMRMFAU-SSDOTTSWSA-N 0 0 202.254 0.781 1 0 endogenous,in-vitro BCAFRN COC(=O)C1=CC[C@@H](O)[C@H]2C(CO)=CC[C@@H]12 ZINC000059586523 560082792 /nfs/dbraw/zinc/08/27/92/560082792.db2.gz CGCRMVKOKHYOOX-GDPRMGEGSA-N 0 0 224.256 0.405 1 0 biogenic,in-vitro BCAFRN CC(C)C[C@H]([NH3+])C(=O)NC(C(=O)[O-])[C@H](C)O ZINC000069487373 574416081 /nfs/dbraw/zinc/41/60/81/574416081.db2.gz RXEZGYNSRRXKTR-BQBZGAKWSA-N 0 0 232.280 0.142 1 0 endogenous,in-vitro BCAFRN CC[C@@H](C)[C@@H]([NH3+])C(=O)NC(C)C(=O)[O-] ZINC000100386955 574417743 /nfs/dbraw/zinc/41/77/43/574417743.db2.gz LIAIKPXYKFUKSD-IYSWYEEDSA-N 0 0 202.254 0.781 1 0 endogenous,in-vitro BCAFRN CSCC[C@@H]([NH3+])C(=O)NC(C)C(=O)[O-] ZINC000100387547 574418000 /nfs/dbraw/zinc/41/80/00/574418000.db2.gz QBYJQSQFZTTYNR-ZCFIWIBFSA-N 0 0 220.294 0.488 1 0 endogenous,in-vitro BCAFRN Nc1nc(=O)n([C@H]2CS[C@@H](CO)C2)cc1F ZINC000027322277 581098489 /nfs/dbraw/zinc/09/84/89/581098489.db2.gz TXRGBWZGEKBGBX-PHDIDXHHSA-N 0 0 245.279 0.004 1 0 BCAFRN CC(=O)NC1=C[C@@H]2C=c3cc(O)ccc3=C2C=C1 ZINC000306121680 136225612 /nfs/dbraw/zinc/22/56/12/136225612.db2.gz JUIJJXMDMWJRKL-JTQLQIEISA-N 0 0 239.274 0.543 2 0 BCAFRN O=C([O-])[C@@H]1CN2CC(Br)=CC=C2[NH2+]1 ZINC000306121625 136225618 /nfs/dbraw/zinc/22/56/18/136225618.db2.gz JBJLPTBCDWLICV-LURJTMIESA-N 0 0 245.076 0.479 2 0 BCAFRN CN1C(=O)Nc2ccccc2[C@@]12NC(=O)NC2=O ZINC000003798077 187247175 /nfs/dbraw/zinc/24/71/75/187247175.db2.gz WTRHXNHBRZONAP-LLVKDONJSA-N 0 0 246.226 0.156 1 0 BCAFRN OC[C@H]1C[C@H](F)[C@@H](n2cnc3cncnc32)O1 ZINC000005811387 187248447 /nfs/dbraw/zinc/24/84/47/187248447.db2.gz FDVQUYZZLFRUIS-FWWHASMVSA-N 0 0 238.222 0.444 1 0 BCAFRN CN1C(=O)Nc2ccccc2[C@]12NC(=O)NC2=O ZINC000013455813 187251246 /nfs/dbraw/zinc/25/12/46/187251246.db2.gz WTRHXNHBRZONAP-NSHDSACASA-N 0 0 246.226 0.156 1 0 BCAFRN [NH2+]=CN[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000069488544 571778939 /nfs/dbraw/zinc/77/89/39/571778939.db2.gz FSEDODDRZPFDCM-VIFPVBQESA-N 0 0 208.217 0.585 1 0 endogenous,in-vitro BCAFRN CC[C@H]1CC[C@]2(C[C@@H](O)[C@@H](CO)CO2)OC1 ZINC000014719715 290753910 /nfs/dbraw/zinc/75/39/10/290753910.db2.gz VDWRKBZMQNPUOB-YFKTTZPYSA-N 0 0 230.304 0.909 1 0 endogenous,in-man BCAFRN N[C@](O)(Cc1ccc(Br)cc1)NO ZINC000205412227 348511789 /nfs/dbraw/zinc/51/17/89/348511789.db2.gz ICJPBYUDWJMTBR-MRVPVSSYSA-N 0 0 247.092 0.575 2 0 BCAFRN CC(=O)[C@]1(O)C=C(F)C=C[C@@]1(O)Cl ZINC000205477808 348530281 /nfs/dbraw/zinc/53/02/81/348530281.db2.gz JRGUESZCTGOAGA-SFYZADRCSA-N 0 0 206.600 0.657 2 0 BCAFRN Cc1nc2c(ncnc2N)n1[C@H]1CC[C@@H](CO)O1 ZINC000026742661 180066993 /nfs/dbraw/zinc/06/69/93/180066993.db2.gz LIAOFCWIQKHVLG-JGVFFNPUSA-N 0 0 249.274 0.387 1 0 BCAFRN C=CS(=O)(=O)Cc1ccc2no[n+]([O-])c2c1 ZINC000045244864 187951397 /nfs/dbraw/zinc/95/13/97/187951397.db2.gz GLLFEQVKQPLGNT-UHFFFAOYSA-N 0 0 240.240 0.520 1 0 BCAFRN CC(=O)OC/C(C)=C1\CN(C(C)=O)C1=O ZINC000026296242 188283104 /nfs/dbraw/zinc/28/31/04/188283104.db2.gz DNNGUVDMGMSEDB-RMKNXTFCSA-N 0 0 211.217 0.255 1 0 BCAFRN COC(=O)c1ccc(OC)c(CO)c1CCO ZINC000040847480 188292476 /nfs/dbraw/zinc/29/24/76/188292476.db2.gz BWXDJZGITKPCLY-UHFFFAOYSA-N 0 0 240.255 0.509 1 0 BCAFRN N=C(CCSCc1nc[nH]n1)NC(N)=O ZINC000027982318 181185718 /nfs/dbraw/zinc/18/57/18/181185718.db2.gz SMRBYDAECUUOJC-UHFFFAOYSA-N 0 0 228.281 0.074 1 0 BCAFRN NC(=O)COC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2 ZINC000003244523 181237797 /nfs/dbraw/zinc/23/77/97/181237797.db2.gz ZGTMXUXEOQORGF-DJLDLDEBSA-N 0 0 211.261 0.841 1 0 BCAFRN NC(=O)N(O)C[C@@H]1COc2ccccc2O1 ZINC000013740099 181249215 /nfs/dbraw/zinc/24/92/15/181249215.db2.gz BJZNTAFUSGPYSB-SSDOTTSWSA-N 0 0 224.216 0.596 1 0 BCAFRN NC(=O)Nc1c2cccnc2sc1C(N)=O ZINC000013686800 181261572 /nfs/dbraw/zinc/26/15/72/181261572.db2.gz OQWFOJNFBGXMJN-UHFFFAOYSA-N 0 0 236.256 0.886 1 0 BCAFRN NC(=S)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000066089423 181318664 /nfs/dbraw/zinc/31/86/64/181318664.db2.gz UMVWOMQFCBEHRE-DTWKUNHWSA-N 0 0 249.339 0.511 2 0 BCAFRN N=C1C=C(N)N2N=C(c3ccccc3)O[C@@H]2N1 ZINC000073388676 181337855 /nfs/dbraw/zinc/33/78/55/181337855.db2.gz YUBPPJAVUHFGBA-LLVKDONJSA-N 0 0 229.243 0.135 1 0 BCAFRN Nc1nc2ccnc(-c3cccc(CO)c3)n2n1 ZINC000028242675 181793896 /nfs/dbraw/zinc/79/38/96/181793896.db2.gz QXFOAKCLOKIWQE-UHFFFAOYSA-N 0 0 241.254 0.866 1 0 BCAFRN O=C1OCC2=C1[C@H](c1cccc(O)c1)NC(=O)N2 ZINC000084632203 182796697 /nfs/dbraw/zinc/79/66/97/182796697.db2.gz UJZUMNVLDHBGQD-JTQLQIEISA-N 0 0 246.222 0.557 1 0 BCAFRN O=C1O/C(=C\C=C\CO)C=C1/C=C/CO ZINC000006041887 182826397 /nfs/dbraw/zinc/82/63/97/182826397.db2.gz ZYNGLDJNLYFSIV-CZFMBXACSA-N 0 0 208.213 0.451 1 0 BCAFRN Oc1ccc(Cc2nnc3nccnn23)cc1 ZINC000006745211 183271367 /nfs/dbraw/zinc/27/13/67/183271367.db2.gz ZTXKTJKIPYJLES-UHFFFAOYSA-N 0 0 227.227 0.816 1 0 BCAFRN [O-][n+]1onc2ccc(CSCCO)cc21 ZINC000066058873 183318966 /nfs/dbraw/zinc/31/89/66/183318966.db2.gz IZIGZFBNNHUBEM-UHFFFAOYSA-N 0 0 226.257 0.687 1 0 BCAFRN CC[C@@H](CO)N1C(=O)N[C@]2(CC2(C)C)C1=O ZINC000040900857 170835363 /nfs/dbraw/zinc/83/53/63/170835363.db2.gz ATEUZLHKEOQZKB-WRWORJQWSA-N 0 0 226.276 0.478 1 0 BCAFRN CCCN1CNS(=O)(=O)c2cnccc21 ZINC000013555628 132321878 /nfs/dbraw/zinc/32/18/78/132321878.db2.gz BOZCWNNBVGPZGB-UHFFFAOYSA-N 0 0 227.289 0.547 1 0 BCAFRN CC1=C(C(N)=O)[C@@H](c2ccco2)NC(=O)N1 ZINC000103243201 168080995 /nfs/dbraw/zinc/08/09/95/168080995.db2.gz DLPMGHLISCJJMA-MRVPVSSYSA-N 0 0 221.216 0.393 1 0 BCAFRN CCOC(=O)CCS[C@H]1CCC(=O)N1 ZINC000027556549 170211202 /nfs/dbraw/zinc/21/12/02/170211202.db2.gz XJYDYKCSCCQTBM-QMMMGPOBSA-N 0 0 217.290 0.909 1 0 BCAFRN CCOC(=O)[C@@H](N)Cc1c(C)onc1OCC ZINC000040466538 170253982 /nfs/dbraw/zinc/25/39/82/170253982.db2.gz IZOAXVQAWZRCGX-VIFPVBQESA-N 0 0 242.275 0.815 1 0 BCAFRN CC[C@@]1(c2ccncc2)CCC(=O)N(N)C1=O ZINC000026167016 171216161 /nfs/dbraw/zinc/21/61/61/171216161.db2.gz QFRFKJKDGFLQMJ-LBPRGKRZSA-N 0 0 233.271 0.752 1 0 BCAFRN CC[C@H](C(N)=O)N1C[C@H](C(F)(F)F)CC1=O ZINC000013559042 171245484 /nfs/dbraw/zinc/24/54/84/171245484.db2.gz YIXBPAQLYOOJEI-PHDIDXHHSA-N 0 0 238.209 0.661 1 0 BCAFRN CCn1c2ncccc2c(N)c(C(N)=O)c1=O ZINC000026380832 172132373 /nfs/dbraw/zinc/13/23/73/172132373.db2.gz DTVAMAYVNMYUKT-UHFFFAOYSA-N 0 0 232.243 0.098 1 0 BCAFRN CCn1nc(-n2cncn2)c2ccccc2c1=O ZINC000013600596 172240848 /nfs/dbraw/zinc/24/08/48/172240848.db2.gz IDIAARGUUHSUBZ-UHFFFAOYSA-N 0 0 241.254 0.997 1 0 BCAFRN CN(C)CCS(=O)(=O)Nc1ccccc1 ZINC000103249075 172473644 /nfs/dbraw/zinc/47/36/44/172473644.db2.gz WBQNHVSVWITMOG-UHFFFAOYSA-N 0 0 228.317 0.990 1 0 BCAFRN CNC(=O)Cn1cc2c(n1)CC[C@@H](C)C2 ZINC000005148551 173284233 /nfs/dbraw/zinc/28/42/33/173284233.db2.gz IBFOADSHQKXFOT-MRVPVSSYSA-N 0 0 207.277 0.754 1 0 BCAFRN CNC(=S)n1nc(-c2cccs2)nc1N ZINC000026819399 173317450 /nfs/dbraw/zinc/31/74/50/173317450.db2.gz ITMFFGCMNZXSSG-UHFFFAOYSA-N 0 0 239.329 0.941 1 0 BCAFRN CNC(=S)n1nc(-c2ccco2)nc1N ZINC000026750661 173317727 /nfs/dbraw/zinc/31/77/27/173317727.db2.gz RNOFDXJBPCYKJV-UHFFFAOYSA-N 0 0 223.261 0.473 1 0 BCAFRN COC(=O)[C@H](C)NC(=S)Nc1ccccn1 ZINC000026575121 173784101 /nfs/dbraw/zinc/78/41/01/173784101.db2.gz IMEYGNNTAOVHPM-ZETCQYMHSA-N 0 0 239.300 0.930 1 0 BCAFRN COC(=O)[C@H]1Cc2c([nH]c3ncccc32)CN1 ZINC000028867437 173830269 /nfs/dbraw/zinc/83/02/69/173830269.db2.gz CQWIRSGYZOTBEV-SECBINFHSA-N 0 0 231.255 0.750 1 0 BCAFRN COCCCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-] ZINC000040846855 174208975 /nfs/dbraw/zinc/20/89/75/174208975.db2.gz VLVLJEGJXYYEAL-SSDOTTSWSA-N 0 0 238.196 0.588 1 0 BCAFRN COCCNc1nn2nnnc2c2ccccc21 ZINC000020579974 174342302 /nfs/dbraw/zinc/34/23/02/174342302.db2.gz POCBOZVUJQVRJZ-UHFFFAOYSA-N 0 0 244.258 0.731 1 0 BCAFRN COc1ccc(CN2CCNS2(=O)=O)cc1 ZINC000072128581 175102028 /nfs/dbraw/zinc/10/20/28/175102028.db2.gz CDDQDYHDWSPDEO-UHFFFAOYSA-N 0 0 242.300 0.345 1 0 BCAFRN COc1ccc(F)cc1-c1nc(N)nc(N)n1 ZINC000036387973 175127469 /nfs/dbraw/zinc/12/74/69/175127469.db2.gz ZQXVAIQYIGYEGB-UHFFFAOYSA-N 0 0 235.222 0.851 3 0 BCAFRN C[C@@H]1CCC[C@]2(O1)O[C@@H](CCO)C[C@@H](O)[C@@H]2O ZINC000013110996 176134652 /nfs/dbraw/zinc/13/46/52/176134652.db2.gz ZNKRNBMMTYREOQ-LVEVGFFFSA-N 0 0 246.303 0.165 3 0 BCAFRN C[C@@H]1CCC[C@]2(O1)O[C@H](CCO)C[C@@H](O)[C@@H]2O ZINC000008801893 176153160 /nfs/dbraw/zinc/15/31/60/176153160.db2.gz ZNKRNBMMTYREOQ-JCIQBVFBSA-N 0 0 246.303 0.165 3 0 BCAFRN C[C@@H]1[C@H]2N=C[C@@H]3CCCN3C(=O)C2=NN1C ZINC000027434324 176504386 /nfs/dbraw/zinc/50/43/86/176504386.db2.gz DTNGFGSDFFJMEB-HRDYMLBCSA-N 0 0 220.276 0.120 1 0 BCAFRN C[C@H](O)[C@H]([NH3+])C(=O)CCCCCC(=O)[O-] ZINC000034528856 177012877 /nfs/dbraw/zinc/01/28/77/177012877.db2.gz XXWZLCHMFVGCBH-XVKPBYJWSA-N 0 0 217.265 0.299 1 0 BCAFRN C[C@H]1CC(=O)NN=C1c1ccc(C(N)=O)cc1 ZINC000029462097 177062913 /nfs/dbraw/zinc/06/29/13/177062913.db2.gz PAPSXQCELLJMJN-ZETCQYMHSA-N 0 0 231.255 0.646 1 0 BCAFRN C[C@H]1CCC[C@@]2(O1)O[C@@H](CCO)C[C@@H](O)[C@@H]2O ZINC000015962563 177128353 /nfs/dbraw/zinc/12/83/53/177128353.db2.gz ZNKRNBMMTYREOQ-HHHUOAJASA-N 0 0 246.303 0.165 3 0 BCAFRN C[C@H]1[C@@H]2N=C[C@@H]3CCCN3C(=O)C2=NN1C ZINC000027434319 177423296 /nfs/dbraw/zinc/42/32/96/177423296.db2.gz DTNGFGSDFFJMEB-CIUDSAMLSA-N 0 0 220.276 0.120 1 0 BCAFRN COC(=O)C1=CO[C@H](O)[C@@H]2[C@@H](C)C[C@@H](O)[C@H]12 ZINC000014638805 560223512 /nfs/dbraw/zinc/22/35/12/560223512.db2.gz GDUXCCYSAFZLAH-NEPJANSGSA-N 0 0 228.244 0.025 1 0 biogenic,in-vitro BCAFRN [NH3+]CC(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000069486947 574415919 /nfs/dbraw/zinc/41/59/19/574415919.db2.gz FTDJSPLZQBOVCK-UHFFFAOYSA-N 0 0 238.243 0.295 1 0 endogenous,in-vitro BCAFRN CSCCC(NC(=O)[C@H]1CCC[NH2+]1)C(=O)[O-] ZINC000100387891 574418081 /nfs/dbraw/zinc/41/80/81/574418081.db2.gz UAVLILNHRZDDRP-SSDOTTSWSA-N 0 0 246.332 0.893 1 0 endogenous,in-vitro BCAFRN Cc1cc2c(nc(-n3nccn3)n2C)c(N)n1 ZINC000013674878 178292526 /nfs/dbraw/zinc/29/25/26/178292526.db2.gz HQJPRTMRYHJULG-UHFFFAOYSA-N 0 0 229.247 0.440 1 0 BCAFRN Cc1ccc(-n2sc(=O)n(C)c2=O)cc1 ZINC000084670066 178350841 /nfs/dbraw/zinc/35/08/41/178350841.db2.gz SRQDFJWUQYCRNM-UHFFFAOYSA-N 0 0 222.269 0.906 1 0 BCAFRN CCO[C@](O)(c1cccnc1)C(F)(F)CO ZINC000205484738 398273541 /nfs/dbraw/zinc/27/35/41/398273541.db2.gz CCSQNZRFQDXTQP-SNVBAGLBSA-N 0 0 233.214 0.891 2 0 BCAFRN COC(=O)CN1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O ZINC000004155987 342743091 /nfs/dbraw/zinc/74/30/91/342743091.db2.gz BSTSAQIPFUGFCF-OXMRFTEPSA-N 0 0 237.255 0.191 1 0 BCAFRN CCC/C=C1\OC(=O)[C@H]2[C@@H]1CC[C@H](O)[C@H]2O ZINC000085646344 290753830 /nfs/dbraw/zinc/75/38/30/290753830.db2.gz QRVHUUNKDBVOOC-QQGJAPQWSA-N 0 0 226.272 0.975 1 0 biogenic,in-vitro BCAFRN Cc1c(Br)c(=O)[nH]c2ccccc12 ZINC000039143197 347181153 /nfs/dbraw/zinc/18/11/53/347181153.db2.gz SYEJBJJLDABACI-VIFPVBQESA-N 0 0 238.084 0.781 2 0 BCAFRN NC(=O)[C@]1([C@@]2(C(N)=O)C=CC=CC2)C=CC=CC1 ZINC000205451214 347443908 /nfs/dbraw/zinc/44/39/08/347443908.db2.gz ZMCXVGWNHHMUQA-KBPBESRZSA-N 0 0 244.294 0.962 2 0 BCAFRN CC(=O)OC[C@@](O)(CO)c1ccc(C)cc1O ZINC000034316869 187392979 /nfs/dbraw/zinc/39/29/79/187392979.db2.gz FKACTIKLTVZJSM-LBPRGKRZSA-N 0 0 240.255 0.444 1 0 BCAFRN CC(=O)O[C@]12CCC[C@H]1[C@]1(O)[C@@H]2CCC[C@@H]1O ZINC000005712161 187412916 /nfs/dbraw/zinc/41/29/16/187412916.db2.gz GKYOQJWWFQBXEP-NAWOPXAZSA-N 0 0 240.299 0.994 1 0 BCAFRN Cn1sc(=O)c2cc(S(N)(=O)=O)ccc21 ZINC000000150862 180876789 /nfs/dbraw/zinc/87/67/89/180876789.db2.gz DFPYCCVFXMWMJM-UHFFFAOYSA-N 0 0 244.297 0.247 1 0 in-vivo BCAFRN NC(=O)CCN(N)c1nc2ccccc2o1 ZINC000029412053 181222645 /nfs/dbraw/zinc/22/26/45/181222645.db2.gz ZYKWAZCAVMCCMA-UHFFFAOYSA-N 0 0 220.232 0.383 1 0 BCAFRN NC(=O)c1cc2c(s1)c(C(N)=O)cnc2N ZINC000095921346 181292441 /nfs/dbraw/zinc/29/24/41/181292441.db2.gz VOGMWPBBHVVUAW-UHFFFAOYSA-N 0 0 236.256 0.076 1 0 in-vitro BCAFRN NC(=O)c1cccc(OCCCn2cncn2)c1 ZINC000096923069 181305625 /nfs/dbraw/zinc/30/56/25/181305625.db2.gz HVYPKZBJXGXNOS-UHFFFAOYSA-N 0 0 246.270 0.846 1 0 BCAFRN NC(=O)c1cnc(OC2CCCC2)nc1N ZINC000084654826 181308293 /nfs/dbraw/zinc/30/82/93/181308293.db2.gz YTVJKSRJMDSHEP-UHFFFAOYSA-N 0 0 222.248 0.479 1 0 in-vitro BCAFRN NC(=O)c1csc([C@@H]2CC[C@@H](CO)O2)n1 ZINC000001620250 181312954 /nfs/dbraw/zinc/31/29/54/181312954.db2.gz BOSXZRVOIJIWQV-FSPLSTOPSA-N 0 0 228.273 0.454 1 0 BCAFRN N=C1NC(=O)C[C@@H](Cc2ccccc2)N1 ZINC000006817735 181338900 /nfs/dbraw/zinc/33/89/00/181338900.db2.gz BCOIQAHGFQHDCM-SECBINFHSA-N 0 0 203.245 0.432 1 0 BCAFRN COC(=O)CC1=c2cc(OC)ccc2=N[C@@H]1C ZINC000063338579 368335780 /nfs/dbraw/zinc/33/57/80/368335780.db2.gz XBCNGRWBVBNBGK-MRVPVSSYSA-N 0 0 233.267 0.431 2 0 BCAFRN COC(=O)CC1=c2cc(OC)ccc2=N[C@H]1C ZINC000063338581 368335947 /nfs/dbraw/zinc/33/59/47/368335947.db2.gz XBCNGRWBVBNBGK-QMMMGPOBSA-N 0 0 233.267 0.431 2 0 BCAFRN [NH3+][C@@H](C(=O)[O-])c1cc(O)cc(O)c1Cl ZINC000026579638 181535427 /nfs/dbraw/zinc/53/54/27/181535427.db2.gz DFGDRLKNGUTURO-SSDOTTSWSA-N 0 0 217.608 0.836 1 0 BCAFRN Nc1n[nH]c2cc(-c3cccnc3)[nH]c(=O)c12 ZINC000072108575 181774674 /nfs/dbraw/zinc/77/46/74/181774674.db2.gz QCULELDGBILSCQ-UHFFFAOYSA-N 0 0 227.227 0.895 1 0 BCAFRN Nc1ncnc2c1nnn2C[C@H]1CCC[C@H]1CO ZINC000040585143 181811342 /nfs/dbraw/zinc/81/13/42/181811342.db2.gz QIPUEUAIHMZFRN-SFYZADRCSA-N 0 0 248.290 0.212 1 0 BCAFRN O=C(NN1CC=CCC1)c1cccc[n+]1[O-] ZINC000029564025 182275726 /nfs/dbraw/zinc/27/57/26/182275726.db2.gz WPADJRZCLMQFCL-UHFFFAOYSA-N 0 0 219.244 0.227 1 0 BCAFRN O=C1[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCO1 ZINC000013116458 182842155 /nfs/dbraw/zinc/84/21/55/182842155.db2.gz FBJLQFSVTYAZJY-MJDLHHQISA-N 0 0 247.294 0.973 1 0 BCAFRN O=[N+]([O-])C=C1NCCN1Cc1ccncc1 ZINC000059323732 182919230 /nfs/dbraw/zinc/91/92/30/182919230.db2.gz ZWPPNPUKTOZZRX-CSKARUKUSA-N 0 0 220.232 0.562 1 0 BCAFRN CCCC[C@@H]1OC(=O)C(O)=C1C(=O)OC ZINC000028341628 168977108 /nfs/dbraw/zinc/97/71/08/168977108.db2.gz AWFIFANCIVATPW-NKWVEPMBSA-N 0 0 214.217 0.460 1 0 BCAFRN OC[C@@H]1C[C@H](F)[C@@H](n2cnc3cncnc32)O1 ZINC000017188600 183129952 /nfs/dbraw/zinc/12/99/52/183129952.db2.gz FDVQUYZZLFRUIS-BYULHYEWSA-N 0 0 238.222 0.444 1 0 BCAFRN CCCS(=O)(=O)N1CCCN(C(=O)CC)C1 ZINC000045340269 169330241 /nfs/dbraw/zinc/33/02/41/169330241.db2.gz UTCNGRKIFLCBAE-UHFFFAOYSA-N 0 0 248.348 0.628 1 0 BCAFRN CC(=O)[C@]1(O)c2ccccc2C=C[C@@H]1O ZINC000086862268 385054203 /nfs/dbraw/zinc/05/42/03/385054203.db2.gz LHWGUIJGRXTICY-RYUDHWBXSA-N 0 0 204.225 0.851 2 0 BCAFRN CC(C)CN1C(=O)C2=NC=NC2=NC1=S ZINC000095557775 166964633 /nfs/dbraw/zinc/96/46/33/166964633.db2.gz OPNWLAHHKIDKHQ-UHFFFAOYSA-N 0 0 222.273 0.651 1 0 BCAFRN CC1=CN(C(C)C)C2=N[C@@H](N)NC(=O)C2=C1 ZINC000027427527 168122368 /nfs/dbraw/zinc/12/23/68/168122368.db2.gz CTFGANGSIIDBSJ-LLVKDONJSA-N 0 0 220.276 0.311 1 0 BCAFRN CC1=CN(C(C)C)C2=N[C@H](N)NC(=O)C2=C1 ZINC000027427523 168122373 /nfs/dbraw/zinc/12/23/73/168122373.db2.gz CTFGANGSIIDBSJ-NSHDSACASA-N 0 0 220.276 0.311 1 0 BCAFRN CC1=C[C@@H](c2ccccc2)N[C@H](NN)N1 ZINC000101879584 168125723 /nfs/dbraw/zinc/12/57/23/168125723.db2.gz YRZUEJBQVDVCOU-WDEREUQCSA-N 0 0 204.277 0.571 1 0 BCAFRN CCC(=O)c1nnc2c(C(N)=O)cnn2c1CC ZINC000169347820 168258416 /nfs/dbraw/zinc/25/84/16/168258416.db2.gz OCACRLWRDIOMKB-UHFFFAOYSA-N 0 0 247.258 0.378 1 0 BCAFRN CCN1C(=O)[C@@H](C)C(=O)N2N=CS[C@H]21 ZINC000028767601 169947704 /nfs/dbraw/zinc/94/77/04/169947704.db2.gz XBNJQXHPCYHVNB-XRGYYRRGSA-N 0 0 213.262 0.287 1 0 BCAFRN CCOC(=O)C1=c2cc(F)ccc2=N[C@H]1C ZINC000038536686 170192410 /nfs/dbraw/zinc/19/24/10/170192410.db2.gz QARROLRVZHSUFU-ZETCQYMHSA-N 0 0 221.231 0.561 2 0 BCAFRN CC[C@@H](CO)N1C(=O)[C@@H]2CSC[C@@H]2C1=O ZINC000049052435 170835046 /nfs/dbraw/zinc/83/50/46/170835046.db2.gz DEHNZRNSQCVHEO-BIIVOSGPSA-N 0 0 229.301 0.105 1 0 BCAFRN CC[C@@]1(c2cc[n+]([O-])cc2)CCC(=O)NC1=O ZINC000026169791 171215672 /nfs/dbraw/zinc/21/56/72/171215672.db2.gz XIXLNDFPQZJDDN-LBPRGKRZSA-N 0 0 234.255 0.404 1 0 BCAFRN CC[C@H](C)N1C(=O)[C@H]2[C@H]3CC[C@H](O3)[C@H]2C1=O ZINC000028826404 171317495 /nfs/dbraw/zinc/31/74/95/171317495.db2.gz ZLJHYEBMWQWJFY-OEZYJKACSA-N 0 0 223.272 0.947 1 0 BCAFRN CC[C@@H]1[C@H](O)OC[C@@H]1Cc1cncn1C ZINC000013447173 171686832 /nfs/dbraw/zinc/68/68/32/171686832.db2.gz ZBJCAOLDEOJYGM-INTQDDNPSA-N 0 0 210.277 0.954 1 0 BCAFRN CCc1nn(C)c(-c2nn(C)c(=O)o2)c1Cl ZINC000006450216 172037376 /nfs/dbraw/zinc/03/73/76/172037376.db2.gz CIJXCAOTDJNUBC-UHFFFAOYSA-N 0 0 242.666 0.990 1 0 BCAFRN CCc1nnc(CC)n1N1C(=O)CCC1=O ZINC000001650841 172046642 /nfs/dbraw/zinc/04/66/42/172046642.db2.gz MQWXTPULLBLOIF-UHFFFAOYSA-N 0 0 222.248 0.188 1 0 BCAFRN CN(C)/C(=C\[N+](=O)[O-])N(C)C[C@@H]1CCOC1 ZINC000098083795 172350128 /nfs/dbraw/zinc/35/01/28/172350128.db2.gz PFCIRVVELYBRAQ-HZAKCSEPSA-N 0 0 229.280 0.592 1 0 BCAFRN CN(c1cccnc1)[C@@H]1CN(C)C(=O)N(C)C1=O ZINC000029151263 173182999 /nfs/dbraw/zinc/18/29/99/173182999.db2.gz DEEHWFZDPRXHMW-SNVBAGLBSA-N 0 0 248.286 0.410 1 0 BCAFRN CNC(=O)Cn1cc2c(n1)CC[C@H](C)C2 ZINC000005148555 173284188 /nfs/dbraw/zinc/28/41/88/173284188.db2.gz IBFOADSHQKXFOT-QMMMGPOBSA-N 0 0 207.277 0.754 1 0 BCAFRN COC(=O)CC(SCCO)SCCO ZINC000001856415 173522268 /nfs/dbraw/zinc/52/22/68/173522268.db2.gz QURABVQVDMCDQE-UHFFFAOYSA-N 0 0 240.346 0.327 1 0 BCAFRN COC(=O)c1ccc([C@H](O)[C@H](C)O)cn1 ZINC000000007651 173888693 /nfs/dbraw/zinc/88/86/93/173888693.db2.gz XZXCYBBAXJQLFQ-IMTBSYHQSA-N 0 0 211.217 0.282 1 0 BCAFRN COC1=C(OC)[C@@H]([C@H]2COC(C)(C)O2)OC1=O ZINC000029463317 174013265 /nfs/dbraw/zinc/01/32/65/174013265.db2.gz WYLJAFOQULODLP-RNFRBKRXSA-N 0 0 244.243 0.568 1 0 BCAFRN COC[C@H]1CCC[C@@H]1OS(N)(=O)=O ZINC000012473138 174603426 /nfs/dbraw/zinc/60/34/26/174603426.db2.gz BTSJTIFVRAJBJV-RQJHMYQMSA-N 0 0 209.267 0.022 3 0 BCAFRN COc1c(C)nc(NC(=O)CCCO)nc1C ZINC000095573283 174926773 /nfs/dbraw/zinc/92/67/73/174926773.db2.gz VXDBWTCIIATJIP-UHFFFAOYSA-N 0 0 239.275 0.813 1 0 BCAFRN COc1cc2c(c(O)c1CO)C(=O)OCC2 ZINC000013461361 175019317 /nfs/dbraw/zinc/01/93/17/175019317.db2.gz BIWNDHPZHWCUSL-UHFFFAOYSA-N 0 0 224.212 0.606 1 0 BCAFRN COc1ccc(N)c([C@H](O)CCNC(C)=O)c1 ZINC000001651269 175137430 /nfs/dbraw/zinc/13/74/30/175137430.db2.gz FSLGWVXOYYWJRH-GFCCVEGCSA-N 0 0 238.287 0.837 1 0 BCAFRN COc1ccc(NCc2c[nH]c(=O)[nH]c2=O)cc1 ZINC000039194009 175151820 /nfs/dbraw/zinc/15/18/20/175151820.db2.gz KWOKTPFARAYLHF-UHFFFAOYSA-N 0 0 247.254 0.684 1 0 BCAFRN COc1ccc([C@@H](O)c2no[n+]([O-])c2C)cc1 ZINC000006520625 175181752 /nfs/dbraw/zinc/18/17/52/175181752.db2.gz BUWLLWFNWMQUMX-LLVKDONJSA-N 0 0 236.227 0.707 1 0 BCAFRN COc1ccc2c(c1)n(C)c(=O)c1n[nH]c(=O)n12 ZINC000027190327 175219182 /nfs/dbraw/zinc/21/91/82/175219182.db2.gz DHBWHTRSKSABPE-UHFFFAOYSA-N 0 0 246.226 0.295 1 0 BCAFRN COc1nc(C[C@H]2CCCO2)cc(=O)n1C ZINC000027521025 175392051 /nfs/dbraw/zinc/39/20/51/175392051.db2.gz CBDMAEXODJLIMR-SECBINFHSA-N 0 0 224.260 0.510 1 0 BCAFRN CS[C@@H](C)N1CCNC1=C[N+](=O)[O-] ZINC000103181674 175545429 /nfs/dbraw/zinc/54/54/29/175545429.db2.gz HDJOYJXQZDPGHZ-YXXZKMSWSA-N 0 0 203.267 0.676 1 0 BCAFRN C[C@@H]1CSc2nc3[nH]c(=O)[nH]c3c(=O)n2C1 ZINC000100771722 176356878 /nfs/dbraw/zinc/35/68/78/176356878.db2.gz KBWBOXIKGICOJC-BYPYZUCNSA-N 0 0 238.272 0.931 1 0 BCAFRN C[C@@H]1C[C@@H](CN2CCCNC2=C[N+](=O)[O-])CO1 ZINC000103291998 176369035 /nfs/dbraw/zinc/36/90/35/176369035.db2.gz OTRBCIZNKLIWFO-UXGDCZJJSA-N 0 0 241.291 0.782 1 0 BCAFRN C[C@H]1C[C@@H](O)N(Cc2ccncc2)C(=S)N1 ZINC000103201929 177338556 /nfs/dbraw/zinc/33/85/56/177338556.db2.gz LCMYAOOBRFCNTN-WCBMZHEXSA-N 0 0 237.328 0.869 1 0 BCAFRN O=C1C=c2cc(OC(F)(F)F)ccc2=N1 ZINC000205468137 491096833 /nfs/dbraw/zinc/09/68/33/491096833.db2.gz ILSKNGJYPXYCDR-UHFFFAOYSA-N 0 0 215.130 0.526 2 0 BCAFRN O=C([O-])C1CCCN1C(=O)[C@@H]1CCC[NH2+]1 ZINC000069487821 574416225 /nfs/dbraw/zinc/41/62/25/574416225.db2.gz GTWJXHHHWDWQMK-ZETCQYMHSA-N 0 0 212.249 0.646 1 0 endogenous,in-vitro BCAFRN C[C@H]([NH3+])C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100385833 574417279 /nfs/dbraw/zinc/41/72/79/574417279.db2.gz PSJROFVYGMIALZ-QMMMGPOBSA-N 0 0 236.271 0.978 1 0 endogenous,in-vitro BCAFRN CC[C@@H](C)CC[C@@H](O)[C@H]1C(=O)OC[C@H]1CO ZINC000005922145 560203807 /nfs/dbraw/zinc/20/38/07/560203807.db2.gz LOMGRMLVVBQVNJ-DBIOUOCHSA-N 0 0 230.304 0.955 1 0 in-vitro BCAFRN CC[C@H](C)CC[C@@H](O)[C@H]1C(=O)OC[C@H]1CO ZINC000005924748 560203832 /nfs/dbraw/zinc/20/38/32/560203832.db2.gz LOMGRMLVVBQVNJ-ZDCRXTMVSA-N 0 0 230.304 0.955 1 0 in-vitro BCAFRN CCCC[C@@]1(O)OC(=O)C2=C1CC[C@@H](O)[C@@H]2O ZINC000013380591 560215935 /nfs/dbraw/zinc/21/59/35/560215935.db2.gz ZZFPYEQIYOWDGH-UBHAPETDSA-N 0 0 242.271 0.234 1 0 biogenic,in-vitro BCAFRN CC[C@@H](C)[C@@H]([NH3+])C(=O)NC(C(=O)[O-])[C@@H](C)O ZINC000100387172 574417877 /nfs/dbraw/zinc/41/78/77/574417877.db2.gz AMRJKKZGVMUTAE-FSDSQADBSA-N 0 0 232.280 0.142 1 0 endogenous,in-vitro BCAFRN CC[C@@H](C)[C@H]([NH3+])C(=O)NC(C(=O)[O-])[C@H](C)O ZINC000100387187 574417891 /nfs/dbraw/zinc/41/78/91/574417891.db2.gz AMRJKKZGVMUTAE-VQVTYTSYSA-N 0 0 232.280 0.142 1 0 endogenous,in-vitro BCAFRN CC[C@H](C)C(NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)[O-] ZINC000100388250 574418201 /nfs/dbraw/zinc/41/82/01/574418201.db2.gz IRSAEHXOPPXTPF-XVMARJQXSA-N 0 0 232.280 0.142 1 0 endogenous,in-vitro BCAFRN CC(=O)NC1=C[C@H]2C=c3cc(O)ccc3=C2C=C1 ZINC000306121681 136225636 /nfs/dbraw/zinc/22/56/36/136225636.db2.gz JUIJJXMDMWJRKL-SNVBAGLBSA-N 0 0 239.274 0.543 2 0 BCAFRN CCO[C@@](O)(c1cccnc1)C(F)(F)CO ZINC000205484724 398273671 /nfs/dbraw/zinc/27/36/71/398273671.db2.gz CCSQNZRFQDXTQP-JTQLQIEISA-N 0 0 233.214 0.891 2 0 BCAFRN C[C@H](c1ccc(N(C)N)cc1)S(N)(=O)=O ZINC000205488327 398273710 /nfs/dbraw/zinc/27/37/10/398273710.db2.gz FVKDEXHGAHQZNO-SSDOTTSWSA-N 0 0 229.305 0.346 2 0 BCAFRN O=C(CSc1ncns1)NCl ZINC000205431674 348517126 /nfs/dbraw/zinc/51/71/26/348517126.db2.gz OJFVVWDGAAVFFS-UHFFFAOYSA-N 0 0 209.683 0.900 2 0 BCAFRN Cc1nc2cnc(N(C)C)nc2n(C)c1=O ZINC000004238470 180109355 /nfs/dbraw/zinc/10/93/55/180109355.db2.gz MJOYHZDDYRVRCN-UHFFFAOYSA-N 0 0 219.248 0.098 1 0 BCAFRN Cc1nc2ncnn2c2c1CCN2C[C@H](C)O ZINC000028019498 180115611 /nfs/dbraw/zinc/11/56/11/180115611.db2.gz UMDUCNFTLXWYAA-ZETCQYMHSA-N 0 0 233.275 0.176 1 0 BCAFRN Cc1nn(C)c2c1N=CN1C[C@@H](C)N=C21 ZINC000027524173 180361739 /nfs/dbraw/zinc/36/17/39/180361739.db2.gz KQZHDUGJLSEGCD-ZCFIWIBFSA-N 0 0 203.249 0.853 1 0 BCAFRN CC(C)[C@H](NC(=O)NO)C(=O)NC1CCCC1 ZINC000028115465 188109990 /nfs/dbraw/zinc/10/99/90/188109990.db2.gz FQAXYJCNJPFQEY-VIFPVBQESA-N 0 0 243.307 0.758 1 0 BCAFRN NC(=O)c1cccc2[nH]c([C@@H]3CCC(=O)N3)nc21 ZINC000040861856 188118043 /nfs/dbraw/zinc/11/80/43/188118043.db2.gz IOHRTULIGFHGAL-QMMMGPOBSA-N 0 0 244.254 0.613 1 0 BCAFRN CC(=O)C1=c2ccc(Br)cc2=NC1 ZINC000095081714 188145089 /nfs/dbraw/zinc/14/50/89/188145089.db2.gz VGGPPUKLGVGVKV-UHFFFAOYSA-N 0 0 238.084 0.822 2 0 BCAFRN CCCc1cn([C@H]2C[C@H](CO)N(C)O2)nn1 ZINC000103235512 188150320 /nfs/dbraw/zinc/15/03/20/188150320.db2.gz HDJRRYNVYKWBOL-NXEZZACHSA-N 0 0 226.280 0.357 1 0 BCAFRN CC(C)[C@@H]1N[C@@H](c2ccccc2)C(=O)NC1=O ZINC000096934479 188147642 /nfs/dbraw/zinc/14/76/42/188147642.db2.gz MQWZJLHIZPZXEF-QWRGUYRKSA-N 0 0 232.283 0.998 1 0 BCAFRN CN1CCN2C(=O)c3ccccc3C[C@@H]2C1 ZINC000096908032 188148215 /nfs/dbraw/zinc/14/82/15/188148215.db2.gz QDYRRVYBEFMEOR-LLVKDONJSA-N 0 0 216.284 0.999 1 0 BCAFRN N=C(NCc1cccnc1)c1cnccn1 ZINC000095593420 181198328 /nfs/dbraw/zinc/19/83/28/181198328.db2.gz NHWAVZZGKZBBKH-UHFFFAOYSA-N 0 0 213.244 0.987 1 0 BCAFRN NC(=O)COC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2 ZINC000012620794 181238115 /nfs/dbraw/zinc/23/81/15/181238115.db2.gz ZGTMXUXEOQORGF-YIZRAAEISA-N 0 0 211.261 0.841 1 0 BCAFRN NC(=O)c1c(N)oc2ccc(F)cc2c1=O ZINC000103194596 181286508 /nfs/dbraw/zinc/28/65/08/181286508.db2.gz FGJFMEHJQPCJMD-UHFFFAOYSA-N 0 0 222.175 0.613 1 0 BCAFRN O=C1C=c2nc(Cl)c(Cl)cc2=N1 ZINC000205465635 491096844 /nfs/dbraw/zinc/09/68/44/491096844.db2.gz UXJAFIZDSOVUFH-UHFFFAOYSA-N 0 0 201.012 0.329 2 0 BCAFRN NC(=O)c1ccc2nc3c(c(=O)n2c1)SCC3 ZINC000027561600 181302500 /nfs/dbraw/zinc/30/25/00/181302500.db2.gz QXBZDUODSQBQQE-UHFFFAOYSA-N 0 0 247.279 0.442 1 0 BCAFRN NC(=O)c1nc(-c2ccc(CO)o2)oc1N ZINC000026726918 181312725 /nfs/dbraw/zinc/31/27/25/181312725.db2.gz RLRHJILNCKCECF-UHFFFAOYSA-N 0 0 223.188 0.108 1 0 BCAFRN NC(=O)c1csc([C@@H]2C=C[C@H](CO)O2)n1 ZINC000001620256 181312472 /nfs/dbraw/zinc/31/24/72/181312472.db2.gz HAUJIUYEOGTBMH-VDTYLAMSSA-N 0 0 226.257 0.230 1 0 BCAFRN NC(=O)c1nn(CCO)c2c3c[nH]nc3ccc12 ZINC000014945826 181314241 /nfs/dbraw/zinc/31/42/41/181314241.db2.gz CDNCNMWWSCRJGY-UHFFFAOYSA-N 0 0 245.242 0.004 1 0 BCAFRN Nc1c[nH]c2ccc(Br)cc12 ZINC000306121383 181340262 /nfs/dbraw/zinc/34/02/62/181340262.db2.gz GDFLARZKJSNBMT-UHFFFAOYSA-N 0 0 211.062 0.149 2 0 BCAFRN Nc1nc(Cl)cc(NCC2(O)CC2)n1 ZINC000001645726 181783513 /nfs/dbraw/zinc/78/35/13/181783513.db2.gz RSQPBSAKBHGYPL-UHFFFAOYSA-N 0 0 214.656 0.649 1 0 BCAFRN Nc1nc(N)nc(Cc2ccccc2O)n1 ZINC000036387985 181784946 /nfs/dbraw/zinc/78/49/46/181784946.db2.gz FKEXLYKEJWUWHF-UHFFFAOYSA-N 0 0 217.232 0.332 3 0 BCAFRN O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCO1 ZINC000006303414 182842693 /nfs/dbraw/zinc/84/26/93/182842693.db2.gz FBJLQFSVTYAZJY-KZZRWZIVSA-N 0 0 247.294 0.973 1 0 BCAFRN O=CN1CCN(C(=O)c2ccccc2)C1=S ZINC000040897478 182852410 /nfs/dbraw/zinc/85/24/10/182852410.db2.gz XYNMSBOQXXVULL-UHFFFAOYSA-N 0 0 234.280 0.886 1 0 BCAFRN O=[N+]([O-])C=C1NCCCN1C[C@@H]1CCOC1 ZINC000103291822 182919354 /nfs/dbraw/zinc/91/93/54/182919354.db2.gz OTZKTSPXBSGPRQ-HZAKCSEPSA-N 0 0 227.264 0.394 1 0 BCAFRN O=c1[nH]ccc2c(N[C@H]3CCC[C@@H]3O)ncnc12 ZINC000096285222 182977194 /nfs/dbraw/zinc/97/71/94/182977194.db2.gz SKAIRGYGYSGPOG-IUCAKERBSA-N 0 0 246.270 0.643 1 0 BCAFRN O[C@@H](CC[C@@H]1COCCO1)C[C@@H]1COCCO1 ZINC000028714542 183173899 /nfs/dbraw/zinc/17/38/99/183173899.db2.gz JIDYXDNTJXLSIL-QJPTWQEYSA-N 0 0 246.303 0.348 1 0 BCAFRN O[C@@]12ON[C@@H](c3ccccn3)[C@@H]1N1CCC2CC1 ZINC000008556952 183217447 /nfs/dbraw/zinc/21/74/47/183217447.db2.gz KLTSQZBRJBGNKN-AVGNSLFASA-N 0 0 247.298 0.440 1 0 BCAFRN CCCN(CCC)C1=CC(=N)N(O)[C@H](N)N1 ZINC000306122735 169147723 /nfs/dbraw/zinc/14/77/23/169147723.db2.gz YJUXZZAMODPELG-SNVBAGLBSA-N 0 0 227.312 0.254 2 0 BCAFRN CCCN1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@H]2C1=O ZINC000064513235 169184680 /nfs/dbraw/zinc/18/46/80/169184680.db2.gz ZVMZNHYKVZOANX-BZNPZCIMSA-N 0 0 209.245 0.559 1 0 BCAFRN CCCN1C(=O)[C@H]2[C@H]3CC[C@H](O3)[C@H]2C1=O ZINC000017021728 169184884 /nfs/dbraw/zinc/18/48/84/169184884.db2.gz ZVMZNHYKVZOANX-OJOKCITNSA-N 0 0 209.245 0.559 1 0 BCAFRN [O-][n+]1nc(NC2CC2)[n+]([O-])c2ccc(F)cc21 ZINC000103064899 183318369 /nfs/dbraw/zinc/31/83/69/183318369.db2.gz DNZZCVMJGUWGNC-UHFFFAOYSA-N 0 0 236.206 0.215 1 0 BCAFRN CCCNC(=O)c1cccc2nc(N)nc(N)c21 ZINC000027518167 169252400 /nfs/dbraw/zinc/25/24/00/169252400.db2.gz LLTHYBSFBJTJPE-UHFFFAOYSA-N 0 0 245.286 0.934 1 0 BCAFRN c1[nH]nc2nccc(N3CCOCC3)c12 ZINC000066259416 132390254 /nfs/dbraw/zinc/39/02/54/132390254.db2.gz PQNSEPUCIJQTJL-UHFFFAOYSA-N 0 0 204.233 0.795 1 0 BCAFRN CC/C=C1/N=C2C(=O)N(C)C(=O)N=C2N(C)N1 ZINC000013831563 167856854 /nfs/dbraw/zinc/85/68/54/167856854.db2.gz YNVGDSXGLRHSNP-WAYWQWQTSA-N 0 0 235.247 0.119 1 0 BCAFRN CC1=C2C(=O)N[C@@H](N)N=C2N(CC(C)C)C=C1 ZINC000027424400 168089474 /nfs/dbraw/zinc/08/94/74/168089474.db2.gz JFHPIYDRBRORCK-LBPRGKRZSA-N 0 0 234.303 0.559 1 0 BCAFRN CCOC(=O)C(=O)Nc1ccccc(C)c1=O ZINC000169316479 170184214 /nfs/dbraw/zinc/18/42/14/170184214.db2.gz NCPLBWYPEQFVPL-UHFFFAOYSA-N 0 0 235.239 0.857 1 0 BCAFRN CCOC(=O)C1=CC[C@@H]2C(=O)N(CC)C(=O)[C@H]12 ZINC000169340413 170191171 /nfs/dbraw/zinc/19/11/71/170191171.db2.gz BGUYAIUOFIANID-CBAPKCEASA-N 0 0 237.255 0.501 3 0 BCAFRN CCOC(=O)C[C@@H](C(=O)OCC)n1ccnc1 ZINC000029412216 170230527 /nfs/dbraw/zinc/23/05/27/170230527.db2.gz KIWTYXNPDAOSOB-VIFPVBQESA-N 0 0 240.259 0.941 1 0 BCAFRN CCOC(=O)Cc1nc(N)c(C(=O)OCC)[nH]1 ZINC000045322702 170236083 /nfs/dbraw/zinc/23/60/83/170236083.db2.gz XLYPKJYOJDAZFI-UHFFFAOYSA-N 0 0 241.247 0.274 1 0 BCAFRN CCOC(=O)[C@H]1CCCCN1C(=O)C(C)=O ZINC000026942654 170280067 /nfs/dbraw/zinc/28/00/67/170280067.db2.gz UGLHVWLPNYTJDX-SECBINFHSA-N 0 0 227.260 0.520 1 0 BCAFRN CCOP(=O)(OCC)[C@@H]1C[C@H](O)C(=O)N1 ZINC000005840834 170469955 /nfs/dbraw/zinc/46/99/55/170469955.db2.gz CQOYTNXTYHLLHW-NKWVEPMBSA-N 0 0 237.192 0.459 1 0 BCAFRN CC[C@H](C(N)=O)N1C[C@H](C(C)C)CC1=O ZINC000027629898 171244742 /nfs/dbraw/zinc/24/47/42/171244742.db2.gz FEJILBHRUARNKM-RKDXNWHRSA-N 0 0 212.293 0.755 1 0 BCAFRN CC[C@H](C(N)=O)N1C[C@@H](C(C)C)CC1=O ZINC000027629893 171245645 /nfs/dbraw/zinc/24/56/45/171245645.db2.gz FEJILBHRUARNKM-DTWKUNHWSA-N 0 0 212.293 0.755 1 0 BCAFRN CCc1n[n+]([O-])c2ccc(C)cc2[n+]1[O-] ZINC000028868053 171934301 /nfs/dbraw/zinc/93/43/01/171934301.db2.gz OKCLRVWVQJBSAY-UHFFFAOYSA-N 0 0 205.217 0.372 1 0 BCAFRN CN(N=O)c1nc2c(C(N)=O)ncn2s1 ZINC000005543167 172941342 /nfs/dbraw/zinc/94/13/42/172941342.db2.gz GMWDVAKOCTYPOH-UHFFFAOYSA-N 0 0 226.221 0.007 1 0 BCAFRN CN1CCCN(C[C@@H]2CCOC2)/C1=C/[N+](=O)[O-] ZINC000103291837 173013284 /nfs/dbraw/zinc/01/32/84/173013284.db2.gz LDVDHOMQNLADIE-NGPGYTDTSA-N 0 0 241.291 0.736 1 0 BCAFRN CN1CCN(C)C12C=c1ccccc1=CC21CC1 ZINC000019319220 173072373 /nfs/dbraw/zinc/07/23/73/173072373.db2.gz GEBLDEVRXJPBQL-UHFFFAOYSA-N 0 0 240.350 0.615 1 0 BCAFRN CN1CNC(=O)N[C@@H](Cc2ccccc2)C1=O ZINC000040567831 173180393 /nfs/dbraw/zinc/18/03/93/173180393.db2.gz XLZWRUMLTNSITN-JTQLQIEISA-N 0 0 233.271 0.326 1 0 BCAFRN CNC(=O)C[C@@H](CO)COCc1ccccc1 ZINC000026380583 173281423 /nfs/dbraw/zinc/28/14/23/173281423.db2.gz LZSLFKPSZCWDPE-LBPRGKRZSA-N 0 0 237.299 0.948 1 0 BCAFRN CNC(=O)[C@@H](Cc1ccccc1)CN(O)C=O ZINC000013478891 173296475 /nfs/dbraw/zinc/29/64/75/173296475.db2.gz MPMRMCPMVCKAFF-NSHDSACASA-N 0 0 236.271 0.439 1 0 BCAFRN CNC(=O)[C@@]1(CC(C)C)C=CCN1C(C)=O ZINC000007992710 173300947 /nfs/dbraw/zinc/30/09/47/173300947.db2.gz AAUDCECUTJMLMI-LBPRGKRZSA-N 0 0 224.304 0.936 3 0 BCAFRN CNC(=S)n1nc(-c2ccc(N)cc2)nc1N ZINC000026820863 173317736 /nfs/dbraw/zinc/31/77/36/173317736.db2.gz UICLOTIFYUXEDK-UHFFFAOYSA-N 0 0 248.315 0.462 1 0 BCAFRN COC(=O)/C=C/C(=O)NCc1ccco1 ZINC000002184687 173495199 /nfs/dbraw/zinc/49/51/99/173495199.db2.gz WFWNMBZKJRACPK-SNAWJCMRSA-N 0 0 209.201 0.625 3 0 BCAFRN COC(=O)CCn1nnc(-c2cccs2)n1 ZINC000000416924 173569678 /nfs/dbraw/zinc/56/96/78/173569678.db2.gz WHCSNRIQIZUBKL-UHFFFAOYSA-N 0 0 238.272 0.965 3 0 BCAFRN COC1=C[C@H]2N=c3c(ccnc3C)=C2C=C1 ZINC000027646850 174013843 /nfs/dbraw/zinc/01/38/43/174013843.db2.gz FAWZOBWKDGDFKZ-GFCCVEGCSA-N 0 0 212.252 0.643 2 0 BCAFRN COc1ccc(C(=O)[C@H](CO)n2cnnc2)cc1 ZINC000029308003 175066457 /nfs/dbraw/zinc/06/64/57/175066457.db2.gz GLLHSMZIRVAOFX-NSHDSACASA-N 0 0 247.254 0.703 1 0 BCAFRN COc1nc(Cl)nc(C)c1CCO ZINC000049070272 175392783 /nfs/dbraw/zinc/39/27/83/175392783.db2.gz ZGDFKJBLOBDGSM-UHFFFAOYSA-N 0 0 202.641 0.982 1 0 BCAFRN C[C@@H]1CCC[C@@]2(O1)O[C@@H](CCO)C[C@H](O)[C@H]2O ZINC000013110985 176152941 /nfs/dbraw/zinc/15/29/41/176152941.db2.gz ZNKRNBMMTYREOQ-YBXAARCKSA-N 0 0 246.303 0.165 3 0 BCAFRN C[C@@H]1C[C@@H](O)N(Cc2ccncc2)C(=S)N1 ZINC000103201927 176382490 /nfs/dbraw/zinc/38/24/90/176382490.db2.gz LCMYAOOBRFCNTN-PSASIEDQSA-N 0 0 237.328 0.869 1 0 BCAFRN C[C@H](O)[C@H](CO)NC(=O)CCC1CCCC1 ZINC000028641993 177013061 /nfs/dbraw/zinc/01/30/61/177013061.db2.gz MRDFNBILBXCVDE-ONGXEEELSA-N 0 0 229.320 0.815 1 0 BCAFRN C[C@H]1C[C@@]2(O)c3nonc3CC[C@H]2N1O ZINC000013116484 177352512 /nfs/dbraw/zinc/35/25/12/177352512.db2.gz PBAFDZIDMOFPGN-KWPFTWCOSA-N 0 0 211.221 0.055 1 0 BCAFRN C[C@@H](O)[NH2+][C@@]1(C)C=C(N)C([N+](=O)[O-])=CC1 ZINC000205467425 491096836 /nfs/dbraw/zinc/09/68/36/491096836.db2.gz BHNIOHZISYEWQF-HZGVNTEJSA-N 0 0 213.237 0.080 2 0 BCAFRN CC(C)C[C@@H]([NH3+])C(=O)NC(C(=O)[O-])[C@@H](C)O ZINC000069487366 574416043 /nfs/dbraw/zinc/41/60/43/574416043.db2.gz RXEZGYNSRRXKTR-RNFRBKRXSA-N 0 0 232.280 0.142 1 0 endogenous,in-vitro BCAFRN CC(C)[C@H]([NH3+])C(=O)N1CCCC1C(=O)[O-] ZINC000069488442 574416359 /nfs/dbraw/zinc/41/63/59/574416359.db2.gz OKVMDXQTTOXOHF-QMMMGPOBSA-N 0 0 214.265 0.877 1 0 endogenous,in-vitro BCAFRN CCCCC[C@@H](O)[C@H]1C(=O)OC[C@H]1CO ZINC000005821019 560203302 /nfs/dbraw/zinc/20/33/02/560203302.db2.gz ONFPUQOPHZOEKF-BBBLOLIVSA-N 0 0 216.277 0.709 1 0 in-vitro BCAFRN CCC[C@@H](O)[C@H](O)/C=C/C(=O)NCC(C)C ZINC000013336231 560214661 /nfs/dbraw/zinc/21/46/61/560214661.db2.gz DVFBBRGYRFXMCJ-AFPRHGJPSA-N 0 0 229.320 0.837 1 0 biogenic,in-vitro BCAFRN CC(C)CC(NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)[O-] ZINC000100388276 574418217 /nfs/dbraw/zinc/41/82/17/574418217.db2.gz AGRCTOLMFYQEKP-SVRRBLITSA-N 0 0 232.280 0.142 1 0 endogenous,in-vitro BCAFRN Nc1nc2[nH]c(Cc3ccco3)nc2c(=O)[nH]1 ZINC000027752676 581100423 /nfs/dbraw/zinc/10/04/23/581100423.db2.gz QWMAETSCDIEUHQ-UHFFFAOYSA-N 0 0 231.215 0.412 1 0 BCAFRN CCC(CC)C(=O)N1C[C@@H]([NH3+])[C@@H](C(=O)[O-])C1 ZINC000013862528 168336291 /nfs/dbraw/zinc/33/62/91/168336291.db2.gz QUNRCMDAJDSMHO-DTWKUNHWSA-N 0 0 228.292 0.293 1 0 BCAFRN Cc1nc2[nH]c(=O)[nH]c2cc1-c1cc[nH]c(=O)c1 ZINC000013733733 180059069 /nfs/dbraw/zinc/05/90/69/180059069.db2.gz OQMXIIGFPHNJQL-UHFFFAOYSA-N 0 0 242.238 0.915 1 0 BCAFRN Cc1nc2ncnn2c2c1CCN2C(C)(C)CO ZINC000028013301 180116277 /nfs/dbraw/zinc/11/62/77/180116277.db2.gz QOSNQSCWGBQGFB-UHFFFAOYSA-N 0 0 247.302 0.566 1 0 BCAFRN Cc1nc2sc(S(N)(=O)=O)nn2c1C ZINC000028225372 180117945 /nfs/dbraw/zinc/11/79/45/180117945.db2.gz GEWVLTZBLCTBER-UHFFFAOYSA-N 0 0 232.290 0.055 1 0 BCAFRN CC(=O)[C@](C)(O)[C@](C)(O)Br ZINC000086864457 187453103 /nfs/dbraw/zinc/45/31/03/187453103.db2.gz YQLYMQFCFXDIHW-WDSKDSINSA-N 0 0 211.055 0.430 2 0 BCAFRN CC(=O)NC1=C[C@@H]([C@H]2COC(C)(C)O2)OC1=O ZINC000005602224 188102626 /nfs/dbraw/zinc/10/26/26/188102626.db2.gz NNIZOYNYZLGLGQ-DTWKUNHWSA-N 0 0 241.243 0.083 1 0 BCAFRN Cn1nnnc1Sc1ncnc2[nH]cnc21 ZINC000098084879 180876809 /nfs/dbraw/zinc/87/68/09/180876809.db2.gz KVQLKZQDOWBYQZ-UHFFFAOYSA-N 0 0 234.248 0.028 1 0 BCAFRN CC[C@H](O)[C@@H]1C[C@H]2CC[C@H](CO)[C@H]2O1 ZINC000040917940 188118594 /nfs/dbraw/zinc/11/85/94/188118594.db2.gz GQMHBRPGCGHEQY-UVOCVTCTSA-N 0 0 200.278 0.933 1 0 BCAFRN CC(C)[C@@H]1Nc2ccncc2S(=O)(=O)N1 ZINC000013555607 188105914 /nfs/dbraw/zinc/10/59/14/188105914.db2.gz LFPAJKYKWPFEBG-SECBINFHSA-N 0 0 227.289 0.768 1 0 BCAFRN NC(=O)[C@@H]1CCc2c(sc3ncnc(N)c23)C1 ZINC000072126209 181272532 /nfs/dbraw/zinc/27/25/32/181272532.db2.gz UWMCRKLQIMNHGN-RXMQYKEDSA-N 0 0 248.311 0.864 1 0 BCAFRN NC(=O)c1ccc2cc3n(c2c1)CCCNC3=O ZINC000073219172 181301924 /nfs/dbraw/zinc/30/19/24/181301924.db2.gz UUKWKSJYJTXOOA-UHFFFAOYSA-N 0 0 243.266 0.874 1 0 BCAFRN NC(=O)c1ccc2nc3c(c(=O)n2c1)CSC3 ZINC000027561596 181302612 /nfs/dbraw/zinc/30/26/12/181302612.db2.gz LLCSAYPBWVSFBE-UHFFFAOYSA-N 0 0 247.279 0.540 1 0 BCAFRN NC(=O)c1ncccc1OC(=O)c1ccco1 ZINC000040431094 181312519 /nfs/dbraw/zinc/31/25/19/181312519.db2.gz XNXRWUGHCDRACC-UHFFFAOYSA-N 0 0 232.195 0.993 1 0 BCAFRN O=C([O-])c1ccccc1C[C@H]1C[NH2+]CCN1 ZINC000139728280 368346470 /nfs/dbraw/zinc/34/64/70/368346470.db2.gz NAMJIUPDXIRYOO-JTQLQIEISA-N 0 0 220.272 0.489 2 0 BCAFRN CC(C)(C)[C@H](CN1CC[NH2+]CC1)NC(=O)[O-] ZINC000139712182 368346484 /nfs/dbraw/zinc/34/64/84/368346484.db2.gz WJCFAUPCAQYYSS-VIFPVBQESA-N 0 0 229.324 0.574 2 0 BCAFRN O=C([O-])c1ccc(CC[C@@H]2C[NH2+]CCN2)cc1 ZINC000139728431 368347046 /nfs/dbraw/zinc/34/70/46/368347046.db2.gz CXNBERLZFZRNEA-GFCCVEGCSA-N 0 0 234.299 0.879 2 0 BCAFRN Nc1cnn2c1n[n+]([O-])c1ccc(Cl)cc12 ZINC000040685533 181773584 /nfs/dbraw/zinc/77/35/84/181773584.db2.gz ZACYDWMFQXJUKF-UHFFFAOYSA-N 0 0 235.634 0.752 1 0 BCAFRN Nc1nc2c(ncn2[C@@H]2CC[C@@H](CO)C2)c(N)n1 ZINC000013220005 181785450 /nfs/dbraw/zinc/78/54/50/181785450.db2.gz KYRWUVXJWUCGCC-RNFRBKRXSA-N 0 0 248.290 0.324 1 0 BCAFRN O=C(NN1CC=C(CO)CC1)c1ccccc1 ZINC000026018267 182275472 /nfs/dbraw/zinc/27/54/72/182275472.db2.gz FQLIPZQXYWPNSA-UHFFFAOYSA-N 0 0 232.283 0.956 1 0 BCAFRN CCCCNc1nc(N(C)O)nc(N(C)O)n1 ZINC000045354607 168880859 /nfs/dbraw/zinc/88/08/59/168880859.db2.gz OPWPREADCIJPAC-UHFFFAOYSA-N 0 0 242.283 0.734 1 0 BCAFRN O=C1CN(Cc2ccc3c(c2)OCO3)C1 ZINC000049052676 182763135 /nfs/dbraw/zinc/76/31/35/182763135.db2.gz QEWSMHSOCJVHMK-UHFFFAOYSA-N 0 0 205.213 0.800 1 0 BCAFRN O=C1c2nccnc2C(=O)N1c1nccs1 ZINC000006737381 182847992 /nfs/dbraw/zinc/84/79/92/182847992.db2.gz JTVILRNFIYSWPL-UHFFFAOYSA-N 0 0 232.224 0.734 1 0 BCAFRN OCCCCCn1cnc2c1NC=NC[C@@H]2O ZINC000013807450 183049568 /nfs/dbraw/zinc/04/95/68/183049568.db2.gz HVFGWNIPZLNGQT-VIFPVBQESA-N 0 0 238.291 0.533 1 0 BCAFRN CCCCn1c(=O)c2nc[nH]c2n(CC)c1=O ZINC000013473619 169032475 /nfs/dbraw/zinc/03/24/75/169032475.db2.gz YYHGXLQGUIQFST-UHFFFAOYSA-N 0 0 236.275 0.706 1 0 BCAFRN OCc1cn([C@H](CO)c2ccccc2)cn1 ZINC000013488365 183169482 /nfs/dbraw/zinc/16/94/82/183169482.db2.gz UDSFQNUEBVICJU-GFCCVEGCSA-N 0 0 218.256 0.957 1 0 BCAFRN CCCN1C(=O)C(C)(C)OS1(=O)=O ZINC000095583623 169183293 /nfs/dbraw/zinc/18/32/93/169183293.db2.gz WDZBLDUZOFZSIY-UHFFFAOYSA-N 0 0 207.251 0.279 1 0 BCAFRN [O-][n+]1cccc(Oc2ccc[n+]([O-])c2)c1 ZINC000027104673 183318343 /nfs/dbraw/zinc/31/83/43/183318343.db2.gz KNKFZQHFSHHHGA-UHFFFAOYSA-N 0 0 204.185 0.746 1 0 BCAFRN O=[N+]([O-])C1=C[C@@H]2C=c3ccccc3=C2C=C1 ZINC000086862338 385055449 /nfs/dbraw/zinc/05/54/49/385055449.db2.gz RAJJUOYMGPYYCL-JTQLQIEISA-N 0 0 211.220 0.978 2 0 BCAFRN O=C1CNN=C2C(=O)Nc3ccccc3N12 ZINC000103150546 132433318 /nfs/dbraw/zinc/43/33/18/132433318.db2.gz BUGZOPFWUFPEDC-UHFFFAOYSA-N 0 0 216.200 0.719 1 0 BCAFRN CC/C=C1\OC(=O)C2=C1C=C[C@@H](O)[C@H]2O ZINC000040430744 167857642 /nfs/dbraw/zinc/85/76/42/167857642.db2.gz FZLIWDKLKWDLAD-ZTFKFGBDSA-N 0 0 208.213 0.425 1 0 BCAFRN CC1=CC[C@H](Nc2cc(=O)[nH]c(=O)[nH]2)C=C1 ZINC000049110285 168121222 /nfs/dbraw/zinc/12/12/22/168121222.db2.gz FGJUTFZGZRUASJ-MRVPVSSYSA-N 0 0 219.244 0.750 1 0 BCAFRN CC1=C[C@@]2(C)O[C@H]3C(=O)N(C)C(=O)[C@@H]3[C@@H]2N=C1 ZINC000040540448 168126206 /nfs/dbraw/zinc/12/62/06/168126206.db2.gz WONHXFFEUTVEGY-KIKITERTSA-N 0 0 234.255 0.158 1 0 BCAFRN CC1=C[C@@]2(C)O[C@@H]3C(=O)N(C)C(=O)[C@H]3[C@H]2N=C1 ZINC000195133424 168126860 /nfs/dbraw/zinc/12/68/60/168126860.db2.gz WONHXFFEUTVEGY-JXVAYASWSA-N 0 0 234.255 0.158 1 0 BCAFRN CCNc1n[n+]([O-])c2cc3c(cc2[n+]1[O-])CCC3 ZINC000103063963 170175353 /nfs/dbraw/zinc/17/53/53/170175353.db2.gz RODGJIRGVXFXMR-UHFFFAOYSA-N 0 0 246.270 0.422 1 0 BCAFRN CCOC(=O)C(=O)Nc1c(C)ccccc1=O ZINC000169316478 170183946 /nfs/dbraw/zinc/18/39/46/170183946.db2.gz DIDCIPCKVXSVEP-UHFFFAOYSA-N 0 0 235.239 0.857 1 0 BCAFRN CCOC(=O)[C@H]1[C@@H](CC)NC(=S)N[C@]1(C)O ZINC000004602805 170282671 /nfs/dbraw/zinc/28/26/71/170282671.db2.gz DBAGEBFGKIAXIJ-BRDIYROLSA-N 0 0 246.332 0.131 2 0 BCAFRN CCOC(=O)[C@H]1[C@H](CC)NC(=S)N[C@@]1(C)O ZINC000013572826 170282698 /nfs/dbraw/zinc/28/26/98/170282698.db2.gz DBAGEBFGKIAXIJ-PJKMHFRUSA-N 0 0 246.332 0.131 1 0 BCAFRN CCOC(=O)c1cnc2ccnn2c1NN(C)C ZINC000026489264 170302163 /nfs/dbraw/zinc/30/21/63/170302163.db2.gz FSZGCOHWADVYMA-UHFFFAOYSA-N 0 0 249.274 0.795 1 0 BCAFRN CC[C@@H](C)N1C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@H]2C1=O ZINC000064513848 170732354 /nfs/dbraw/zinc/73/23/54/170732354.db2.gz ZLJHYEBMWQWJFY-SPFKKGSWSA-N 0 0 223.272 0.947 1 0 BCAFRN CC[C@@H]1CN2C(=N1)c1c(ncn1C)N(C)C2=O ZINC000013475226 171098779 /nfs/dbraw/zinc/09/87/79/171098779.db2.gz SRWDCZFXABRQMR-SSDOTTSWSA-N 0 0 233.275 0.831 1 0 BCAFRN CC[C@@H]1COC[C@H]1CNC(=C[N+](=O)[O-])NC ZINC000103291963 171108876 /nfs/dbraw/zinc/10/88/76/171108876.db2.gz QHEYTIZEWKNEBW-SDEVKPEUSA-N 0 0 229.280 0.544 1 0 BCAFRN CCc1nncc(-c2cnnc(CC)n2)n1 ZINC000064541204 172068765 /nfs/dbraw/zinc/06/87/65/172068765.db2.gz ZHCBQONXFWZVIC-UHFFFAOYSA-N 0 0 216.248 0.848 1 0 BCAFRN CN(C)C(=O)[C@@]1(C)Nc2ccccc2C(=O)N1 ZINC000025976149 172387099 /nfs/dbraw/zinc/38/70/99/172387099.db2.gz OSSQITZSKLKMNV-LBPRGKRZSA-N 0 0 233.271 0.646 1 0 BCAFRN CN1C(=O)c2ccccc2[C@]12CC(=O)NC2=O ZINC000003781551 172973518 /nfs/dbraw/zinc/97/35/18/172973518.db2.gz SORUAESFPBVWDQ-LBPRGKRZSA-N 0 0 230.223 0.854 1 0 BCAFRN CNC(=O)O[C@@H]1OC(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]12 ZINC000004213905 173293380 /nfs/dbraw/zinc/29/33/80/173293380.db2.gz ZMXUEEVRCMPQPF-BFYXEUSTSA-N 0 0 223.228 0.664 1 0 in-man BCAFRN CNC(=O)[C@]1(CC(C)C)C=CCN1C(C)=O ZINC000007992711 173308596 /nfs/dbraw/zinc/30/85/96/173308596.db2.gz AAUDCECUTJMLMI-GFCCVEGCSA-N 0 0 224.304 0.936 3 0 BCAFRN COC1C(=O)C(=O)O[C@@H]1[C@H]1COC(C)(C)O1 ZINC000029405348 174013372 /nfs/dbraw/zinc/01/33/72/174013372.db2.gz IRFTYLPNPVDEBK-IYSWYEEDSA-N 0 0 230.216 0.479 1 0 BCAFRN COc1ccc([C@@](C)(O)CN(C)N)cc1 ZINC000064499071 175186594 /nfs/dbraw/zinc/18/65/94/175186594.db2.gz NQHNXPQVCNUHIY-NSHDSACASA-N 0 0 210.277 0.708 1 0 BCAFRN COc1ccc2c(c1)CC[C@@]21NC(=O)NC1=O ZINC000026481504 175210032 /nfs/dbraw/zinc/21/00/32/175210032.db2.gz DYOXBLFAQZEZNZ-GFCCVEGCSA-N 0 0 232.239 0.676 1 0 BCAFRN COc1cccc(CN2CCNS2(=O)=O)c1 ZINC000072122647 175258525 /nfs/dbraw/zinc/25/85/25/175258525.db2.gz ZTAVYISRGZQVRU-UHFFFAOYSA-N 0 0 242.300 0.345 1 0 BCAFRN COc1cccc(Nc2nc(N)nc(N)c2N)c1 ZINC000001651355 175280943 /nfs/dbraw/zinc/28/09/43/175280943.db2.gz OUBICDONMHNYPR-UHFFFAOYSA-N 0 0 246.274 0.975 1 0 BCAFRN C[C@@H]1CCCC(=O)C[C@@H](O)CC(=O)O1 ZINC000015122053 176062491 /nfs/dbraw/zinc/06/24/91/176062491.db2.gz JFKRZDCXAMWXSG-VXNVDRBHSA-N 0 0 200.234 0.812 1 0 BCAFRN C[C@@H]1CNC(=O)c2cc(-c3ccnc(N)n3)[nH]c21 ZINC000013979646 176324498 /nfs/dbraw/zinc/32/44/98/176324498.db2.gz UXWFMSAYLCYBST-ZCFIWIBFSA-N 0 0 243.270 0.901 1 0 BCAFRN C[C@@H]1[C@H](c2ccccc2)CC(=O)N1CC(N)=O ZINC000096928755 176504175 /nfs/dbraw/zinc/50/41/75/176504175.db2.gz ZTGRWYMPQCQTHD-MWLCHTKSSA-N 0 0 232.283 0.876 1 0 BCAFRN C[C@H](O)[C@@H](CO)NC(=O)Cc1ccccc1 ZINC000028826364 177006420 /nfs/dbraw/zinc/00/64/20/177006420.db2.gz IGVZWUUXTCCSBB-GXSJLCMTSA-N 0 0 223.272 0.087 1 0 BCAFRN C[C@H](O)[C@H](O)C[C@@H]1OC(=O)c2c1cccc2O ZINC000014917046 177013821 /nfs/dbraw/zinc/01/38/21/177013821.db2.gz OZCHPBNVKNAWHM-QUNWWBBNSA-N 0 0 238.239 0.736 1 0 BCAFRN C[C@H]1CCC[C@]2(O[C@H](CCO)C[C@@H](O)[C@@H]2O)O1 ZINC000015962573 177128746 /nfs/dbraw/zinc/12/87/46/177128746.db2.gz ZNKRNBMMTYREOQ-MTVMDMGHSA-N 0 0 246.303 0.165 3 0 BCAFRN C[C@H]1CN2C(=O)c3cc4c(cc3O[C@@H]2O1)OCO4 ZINC000072170690 177279272 /nfs/dbraw/zinc/27/92/72/177279272.db2.gz VZJNRUUPVITVOZ-QTTZVWFDSA-N 0 0 249.222 0.952 1 0 BCAFRN C[C@H]1CNC(=O)c2cc(-c3ccnc(N)n3)[nH]c21 ZINC000013979649 177281461 /nfs/dbraw/zinc/28/14/61/177281461.db2.gz UXWFMSAYLCYBST-LURJTMIESA-N 0 0 243.270 0.901 1 0 BCAFRN C[C@]([NH3+])(/C=C/[123I])C(=O)[O-] ZINC000101099274 177442540 /nfs/dbraw/zinc/44/25/40/177442540.db2.gz QJFSGMSZILNNTB-BLKYGMSLSA-N 0 0 237.030 0.737 1 0 BCAFRN C[C@H]1O[C@@H]2C[C@H]1Oc1ncc(F)c(=O)n12 ZINC000072136140 518185089 /nfs/dbraw/zinc/18/50/89/518185089.db2.gz LGAIBGLPWYIWLU-QPPQHZFASA-N 0 0 212.180 0.451 1 0 BCAFRN CC[C@H](C)[C@H]([NH3+])C(=O)NC(C)C(=O)[O-] ZINC000100386964 574417719 /nfs/dbraw/zinc/41/77/19/574417719.db2.gz LIAIKPXYKFUKSD-FSPLSTOPSA-N 0 0 202.254 0.781 1 0 endogenous,in-vitro BCAFRN CC[C@H](C)C(NC(=O)[C@H]([NH3+])[C@H](C)O)C(=O)[O-] ZINC000100388241 574418193 /nfs/dbraw/zinc/41/81/93/574418193.db2.gz IRSAEHXOPPXTPF-LYFYHCNISA-N 0 0 232.280 0.142 1 0 endogenous,in-vitro BCAFRN Nc1nc(=O)n([C@@H]2CC[C@H](CO)S2)cc1F ZINC000006524251 581098586 /nfs/dbraw/zinc/09/85/86/581098586.db2.gz BAWRQSYFRBPSPK-VDTYLAMSSA-N 0 0 245.279 0.351 1 0 BCAFRN Cc1ccc(-n2nc(C(N)=O)c(=O)cc2C)cc1 ZINC000058538254 178348677 /nfs/dbraw/zinc/34/86/77/178348677.db2.gz DUHABQCIMXNXOB-UHFFFAOYSA-N 0 0 243.266 0.948 1 0 BCAFRN COC(=O)C1=CO[C@@H](O)[C@@H]2[C@@H](C)C[C@@H](O)[C@H]12 ZINC000014638802 290754329 /nfs/dbraw/zinc/75/43/29/290754329.db2.gz GDUXCCYSAFZLAH-DYKMFKKKSA-N 0 0 228.244 0.025 1 0 biogenic,in-vitro BCAFRN O=C(CCc1ccc(O)cc1)OC[C@@H](O)CO ZINC000085530892 290755328 /nfs/dbraw/zinc/75/53/28/290755328.db2.gz SIWSTFPNTHPGPV-NSHDSACASA-N 0 0 240.255 0.221 1 0 biogenic,in-vitro BCAFRN Cc1cn([C@H]2C=C(F)[C@H](CO)C2)c(=O)[nH]c1=O ZINC000040767475 179559732 /nfs/dbraw/zinc/55/97/32/179559732.db2.gz PJXQNYATEYPQCU-JGVFFNPUSA-N 0 0 240.234 0.252 1 0 BCAFRN Cc1ncn(-c2nccc3[nH]c(=O)ccc32)n1 ZINC000027552746 180285913 /nfs/dbraw/zinc/28/59/13/180285913.db2.gz RXYCJAJEWKLWMO-UHFFFAOYSA-N 0 0 227.227 0.812 1 0 BCAFRN CC(C)(CO)CNc1nc(N)nc(Cl)c1N ZINC000000021006 187755390 /nfs/dbraw/zinc/75/53/90/187755390.db2.gz GIOGNUNOQMYYEI-UHFFFAOYSA-N 0 0 245.714 0.725 1 0 BCAFRN CC(=O)O[C@]12CCC[C@H]1[C@]1(O)[C@H]2CCC[C@@H]1O ZINC000005712163 188103042 /nfs/dbraw/zinc/10/30/42/188103042.db2.gz GKYOQJWWFQBXEP-FPYNETTCSA-N 0 0 240.299 0.994 1 0 BCAFRN [NH2+]=C1CCCN1Cc1nc[n-]c(=O)c1Cl ZINC000028376649 181206573 /nfs/dbraw/zinc/20/65/73/181206573.db2.gz LINSWWCUCIGBDG-UHFFFAOYSA-N 0 0 226.667 0.996 1 0 BCAFRN NC(=O)CSc1nnc(-c2ccoc2)o1 ZINC000001378730 181240824 /nfs/dbraw/zinc/24/08/24/181240824.db2.gz CFIBFLNHNYTZDW-UHFFFAOYSA-N 0 0 225.229 0.907 3 0 BCAFRN O=C([O-])c1cccc(CC[C@H]2C[NH2+]CCN2)c1 ZINC000139728817 368346445 /nfs/dbraw/zinc/34/64/45/368346445.db2.gz ASGMEFRTNQIYKS-LBPRGKRZSA-N 0 0 234.299 0.879 2 0 BCAFRN O=C([O-])c1ccc(CC[C@H]2C[NH2+]CCN2)cc1 ZINC000139728544 368347168 /nfs/dbraw/zinc/34/71/68/368347168.db2.gz CXNBERLZFZRNEA-LBPRGKRZSA-N 0 0 234.299 0.879 2 0 BCAFRN Nc1nc2cc(Cc3ccco3)[nH]c2c(=O)[nH]1 ZINC000027757938 181789856 /nfs/dbraw/zinc/78/98/56/181789856.db2.gz FXTHUKRTEYEISE-UHFFFAOYSA-N 0 0 230.227 0.816 1 0 BCAFRN O=S(=O)(c1ccccc1)N1[C@@H]2CC=CN[C@@H]21 ZINC000100920505 182904539 /nfs/dbraw/zinc/90/45/39/182904539.db2.gz LKMYKDMYPJTYRD-KKPNGEORSA-N 0 0 236.296 0.893 1 0 BCAFRN O=c1[nH]c2cc(Cl)c(Cl)[n+]([O-])c2[nH]c1=O ZINC000100353805 182973793 /nfs/dbraw/zinc/97/37/93/182973793.db2.gz WTNAHNSTLDMDOU-UHFFFAOYSA-N 0 0 248.025 0.157 1 0 BCAFRN O=c1ccc2c(ccnc2-n2cnc(CO)c2)[nH]1 ZINC000027526390 183000692 /nfs/dbraw/zinc/00/06/92/183000692.db2.gz RUTLVKZLOLDCRT-UHFFFAOYSA-N 0 0 242.238 0.601 1 0 BCAFRN ONCCCn1cnc2c1ncnc2NC1CC1 ZINC000001862487 183172862 /nfs/dbraw/zinc/17/28/62/183172862.db2.gz NKDFPWVRZVPINP-UHFFFAOYSA-N 0 0 248.290 0.770 1 0 BCAFRN CCCN/C(=C\[N+](=O)[O-])NC[C@@H]1CCOC1 ZINC000103157595 169183895 /nfs/dbraw/zinc/18/38/95/169183895.db2.gz CDZALENVMLKIBR-HZAKCSEPSA-N 0 0 229.280 0.688 1 0 BCAFRN CCCNC(=O)CCn1ccc(=O)c(O)c1C ZINC000026495617 169217950 /nfs/dbraw/zinc/21/79/50/169217950.db2.gz NUHSPIYCVAAJFQ-UHFFFAOYSA-N 0 0 238.287 0.779 1 0 BCAFRN CCN1CN(CC)S(=O)(=O)c2ncccc21 ZINC000013555676 132322036 /nfs/dbraw/zinc/32/20/36/132322036.db2.gz HJZDFPDWGKURIE-UHFFFAOYSA-N 0 0 241.316 0.890 1 0 BCAFRN CCOC(=O)[C@H]1[C@H](CC)NC(=S)N[C@]1(C)O ZINC000004602806 170282881 /nfs/dbraw/zinc/28/28/81/170282881.db2.gz DBAGEBFGKIAXIJ-NYNCVSEMSA-N 0 0 246.332 0.131 2 0 BCAFRN CCOC(=O)[C@]1(C(F)(F)F)N=C(NC)O1 ZINC000004320622 170286008 /nfs/dbraw/zinc/28/60/08/170286008.db2.gz FOCZKBWSSQNRCZ-LURJTMIESA-N 0 0 226.154 0.414 1 0 BCAFRN CC[C@H]1C(=O)S[C@H]2N(C)C=CN2C1=O ZINC000100703519 171603857 /nfs/dbraw/zinc/60/38/57/171603857.db2.gz ZLSDMBVNBSATKF-MUWHJKNJSA-N 0 0 212.274 0.815 1 0 BCAFRN CCc1cc2c([nH]c(CC(N)=O)nc2=O)s1 ZINC000013555403 171775279 /nfs/dbraw/zinc/77/52/79/171775279.db2.gz KRMKXZJHJJPQRG-UHFFFAOYSA-N 0 0 237.284 0.575 3 0 BCAFRN CNC(=C[N+](=O)[O-])NC[C@@H]1CO[C@H](C)C1 ZINC000103291968 172957195 /nfs/dbraw/zinc/95/71/95/172957195.db2.gz FPDWRJKIGTWVPD-SGTXXOIZSA-N 0 0 215.253 0.296 1 0 BCAFRN COCCCN1CCNC1=C[N+](=O)[O-] ZINC000090367177 174230656 /nfs/dbraw/zinc/23/06/56/174230656.db2.gz GJARZTFLRVAIEM-BQYQJAHWSA-N 0 0 201.226 0.004 1 0 BCAFRN COCOC(=O)C1=CS[C@H]2CC(=O)N12 ZINC000027519753 174432344 /nfs/dbraw/zinc/43/23/44/174432344.db2.gz CSSGYJKGNQBGES-ZETCQYMHSA-N 0 0 215.230 0.280 1 0 BCAFRN COc1cc2c(cc1O)C(=O)C[C@@H](C(N)=O)O2 ZINC000028468823 175022340 /nfs/dbraw/zinc/02/23/40/175022340.db2.gz HDSCPJICFVTWEW-JTQLQIEISA-N 0 0 237.211 0.220 1 0 BCAFRN C[C@@H]1CCC[C@@]2(O1)O[C@@H](CCO)C[C@@H](O)[C@@H]2O ZINC000013110991 176153256 /nfs/dbraw/zinc/15/32/56/176153256.db2.gz ZNKRNBMMTYREOQ-CSYMLDBXSA-N 0 0 246.303 0.165 3 0 BCAFRN C[C@@H]1CN2C(=N1)c1c(ncn1C)N(C)C2=O ZINC000013475224 176322369 /nfs/dbraw/zinc/32/23/69/176322369.db2.gz XPAQWNJHTYDQRI-ZCFIWIBFSA-N 0 0 219.248 0.441 1 0 BCAFRN C[C@@H]1COc2cccc(F)c2S(=O)(=O)N1 ZINC000072139936 176348228 /nfs/dbraw/zinc/34/82/28/176348228.db2.gz HSPGLAGKFCAEDZ-ZCFIWIBFSA-N 0 0 231.248 0.885 1 0 BCAFRN C[C@@H]1CSc2nc3n[nH]nc3c(=O)n21 ZINC000101072508 176356950 /nfs/dbraw/zinc/35/69/50/176356950.db2.gz KOIWVFDTYCBKFB-GSVOUGTGSA-N 0 0 209.234 0.545 1 0 BCAFRN C[C@@H]1C[C@@H](O)N(C[C@@H]2CCCO2)C(=S)N1 ZINC000103200699 176382611 /nfs/dbraw/zinc/38/26/11/176382611.db2.gz MABCWCGKKBSCQC-HRDYMLBCSA-N 0 0 230.333 0.453 1 0 BCAFRN C[C@H](O)Cn1cnc2c1nc(F)[nH]c2=S ZINC000033504544 177003433 /nfs/dbraw/zinc/00/34/33/177003433.db2.gz XSFNVACWJMTADR-BYPYZUCNSA-N 0 0 228.252 0.635 1 0 BCAFRN C[C@H](O)[C@@H]([NH3+])C(=O)CCCCCC(=O)[O-] ZINC000034528858 177006522 /nfs/dbraw/zinc/00/65/22/177006522.db2.gz XXWZLCHMFVGCBH-OIBJUYFYSA-N 0 0 217.265 0.299 1 0 BCAFRN C[C@H]1C(=O)C(=O)N(c2ccccc2)N1C ZINC000104855515 177056555 /nfs/dbraw/zinc/05/65/55/177056555.db2.gz SPKAAVODBUNOOV-QMMMGPOBSA-N 0 0 204.229 0.838 2 0 BCAFRN Cc1c(O)c(=O)ccn1[C@H]1CS[C@@H](CO)O1 ZINC000027441420 177621343 /nfs/dbraw/zinc/62/13/43/177621343.db2.gz NKJAPWNODJCMMP-BDAKNGLRSA-N 0 0 243.284 0.443 1 0 BCAFRN CC(C)C(NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-] ZINC000069487845 574416228 /nfs/dbraw/zinc/41/62/28/574416228.db2.gz RSDJVMSRPDAVCC-ZETCQYMHSA-N 0 0 214.265 0.796 1 0 endogenous,in-vitro BCAFRN CC[C@@H]1NS(=O)(=O)c2cnccc2N1C ZINC000013555633 535927021 /nfs/dbraw/zinc/92/70/21/535927021.db2.gz IRKRZZQQHAXITC-SECBINFHSA-N 0 0 227.289 0.546 1 0 BCAFRN COc1ccc([C@H](O)[C@H](O)CO)cc1OC ZINC000015112968 560228394 /nfs/dbraw/zinc/22/83/94/560228394.db2.gz NHELEQGRSPWRNT-KCJUWKMLSA-N 0 0 228.244 0.090 1 0 in-vitro BCAFRN CSCC[C@H]([NH3+])C(=O)N1CCCC1C(=O)[O-] ZINC000069487589 571776995 /nfs/dbraw/zinc/77/69/95/571776995.db2.gz UYOBMDFRFXAYFR-ZETCQYMHSA-N 0 0 246.332 0.974 1 0 endogenous,in-vitro BCAFRN CC(NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-] ZINC000069487618 574416117 /nfs/dbraw/zinc/41/61/17/574416117.db2.gz DZYVHTRXWXUNOS-JTQLQIEISA-N 0 0 236.271 0.978 1 0 endogenous,in-vitro BCAFRN C[C@H]1CO[C@@]2(O)C[C@](C)(O)C(=O)C[C@H]12 ZINC000038672720 290755332 /nfs/dbraw/zinc/75/53/32/290755332.db2.gz UTUUCMFGYWLRKQ-MBLNEYKQSA-N 0 0 200.234 0.071 1 0 biogenic,in-vitro BCAFRN CCCC(=O)N1C[C@H]([C@@H](C)COC(C)=O)C1=O ZINC000026293953 168543082 /nfs/dbraw/zinc/54/30/82/168543082.db2.gz ZRQMYUXMKJRPSF-WCBMZHEXSA-N 0 0 241.287 0.971 1 0 BCAFRN O=C1C=C(c2ccccc2)[C@H](CO)CN1 ZINC000205430415 347443749 /nfs/dbraw/zinc/44/37/49/347443749.db2.gz ILCARLOTVRSCFQ-JTQLQIEISA-N 0 0 203.241 0.808 2 0 BCAFRN Cn1nc(C(O)(O)Cl)c2ccccc21 ZINC000205410174 348511018 /nfs/dbraw/zinc/51/10/18/348511018.db2.gz CXVFQEKGZOYRHE-UHFFFAOYSA-N 0 0 212.636 0.907 2 0 BCAFRN CC(=O)CC(=O)N1CCSC1=S ZINC000005601899 187759227 /nfs/dbraw/zinc/75/92/27/187759227.db2.gz LRFXCVZNLWLUQU-UHFFFAOYSA-N 0 0 203.288 0.826 1 0 BCAFRN CC(=O)NC[C@H](N)C(=O)c1ccc(C)cc1 ZINC000036382796 188112910 /nfs/dbraw/zinc/11/29/10/188112910.db2.gz UMYYDQQBYIAHEF-NSHDSACASA-N 0 0 220.272 0.641 1 0 BCAFRN N=C(N)n1ncc(Cl)c(Cl)c1=O ZINC000017191772 181197261 /nfs/dbraw/zinc/19/72/61/181197261.db2.gz YAGCOWBYHDUDEG-UHFFFAOYSA-N 0 0 207.020 0.292 1 0 BCAFRN NC(=O)N(O)C[C@H]1COc2ccccc2O1 ZINC000013740100 181249092 /nfs/dbraw/zinc/24/90/92/181249092.db2.gz BJZNTAFUSGPYSB-ZETCQYMHSA-N 0 0 224.216 0.596 1 0 BCAFRN NC(=O)c1c[nH]c(-c2ccnc(N)n2)c1 ZINC000073224899 181287532 /nfs/dbraw/zinc/28/75/32/181287532.db2.gz LZHRODNGEZPNSC-UHFFFAOYSA-N 0 0 203.205 0.153 1 0 BCAFRN NC(=O)c1ccccc1O[C@@H]1CCOC1=O ZINC000095559461 181306264 /nfs/dbraw/zinc/30/62/64/181306264.db2.gz HBKSLDNFDXJXJZ-SECBINFHSA-N 0 0 221.212 0.480 1 0 BCAFRN O=C([O-])c1cccc(C[C@H]2C[NH2+]CCN2)c1 ZINC000139728012 368346387 /nfs/dbraw/zinc/34/63/87/368346387.db2.gz IAASDWNKKJQNGJ-NSHDSACASA-N 0 0 220.272 0.489 2 0 BCAFRN O=C(OCc1ccccc1)[C@@H]1CNC1=O ZINC000146361014 368349841 /nfs/dbraw/zinc/34/98/41/368349841.db2.gz KDWRXAZRKBDNBR-SECBINFHSA-N 0 0 205.213 0.476 2 0 BCAFRN Nc1ncnc2c1ncn2C[C@H]1CC[C@H](CO)C1 ZINC000040584451 181809142 /nfs/dbraw/zinc/80/91/42/181809142.db2.gz XHOHQNKDKDZWHE-IUCAKERBSA-N 0 0 247.302 0.817 1 0 BCAFRN O=C(NCc1ccccc1)Nc1nonc1CO ZINC000169330216 182255803 /nfs/dbraw/zinc/25/58/03/182255803.db2.gz MDDKCWMYNBNOAR-UHFFFAOYSA-N 0 0 248.242 0.884 1 0 BCAFRN O=c1nc2[nH]c(=S)[nH]c2c2n1CCS2 ZINC000013756650 183009811 /nfs/dbraw/zinc/00/98/11/183009811.db2.gz FKSKBFFPDBVMOE-UHFFFAOYSA-N 0 0 226.286 0.888 1 0 BCAFRN OCCOCn1cnc2c1nc(F)[nH]c2=S ZINC000028635943 183087095 /nfs/dbraw/zinc/08/70/95/183087095.db2.gz UPUUVYPBGSVLJC-UHFFFAOYSA-N 0 0 244.251 0.221 1 0 BCAFRN OC[C@H]1O[C@@H](n2ncc3cccnc32)C[C@@H]1O ZINC000028020307 183158016 /nfs/dbraw/zinc/15/80/16/183158016.db2.gz WTWHNMXETYIAQS-IVZWLZJFSA-N 0 0 235.243 0.072 1 0 BCAFRN CCCN1C(C)=CC=C2C(=O)N[C@H](N)N=C21 ZINC000027427518 169185139 /nfs/dbraw/zinc/18/51/39/169185139.db2.gz AAAKPBKWFMPTSQ-LLVKDONJSA-N 0 0 220.276 0.313 1 0 BCAFRN C[C@@H]1NS(=O)(=O)c2cnccc2N1C ZINC000003809087 132315749 /nfs/dbraw/zinc/31/57/49/132315749.db2.gz NEGILHQYVBTEIJ-ZCFIWIBFSA-N 0 0 213.262 0.156 1 0 BCAFRN CN1c2ncccc2N2C(=O)CCC[C@@H]2C1=O ZINC000005549790 132317565 /nfs/dbraw/zinc/31/75/65/132317565.db2.gz BNONFRNSFDUJHB-SECBINFHSA-N 0 0 231.255 0.944 1 0 BCAFRN O=C1COc2cccnc2N1CCCCO ZINC000013223180 132321749 /nfs/dbraw/zinc/32/17/49/132321749.db2.gz RPHCZQOXIZCPOO-UHFFFAOYSA-N 0 0 222.244 0.580 1 0 BCAFRN COc1cccc(N2C[C@H](C)NC(=O)N2)n1 ZINC000013759103 132322338 /nfs/dbraw/zinc/32/23/38/132322338.db2.gz NKNBJFAZVZMEBJ-ZETCQYMHSA-N 0 0 222.248 0.513 1 0 BCAFRN CCN1CNS(=O)(=O)c2cc(Cl)cnc21 ZINC000040847002 132348659 /nfs/dbraw/zinc/34/86/59/132348659.db2.gz IZQBALPMHRIRHP-UHFFFAOYSA-N 0 0 247.707 0.811 1 0 BCAFRN O=S1(=O)NCN(CCF)c2ccc(F)cc21 ZINC000045373746 132354615 /nfs/dbraw/zinc/35/46/15/132354615.db2.gz NVCXTOZCYARIAF-UHFFFAOYSA-N 0 0 248.254 0.851 1 0 BCAFRN CC(C)NC1=NS(=O)(=O)c2cccnc2N1 ZINC000013558185 167094875 /nfs/dbraw/zinc/09/48/75/167094875.db2.gz UGOZBIHNNKXAPS-UHFFFAOYSA-N 0 0 240.288 0.550 1 0 BCAFRN CC1(C)[C@H](n2ccc(=O)[nH]c2=O)C[C@H]1CCO ZINC000001861966 168005521 /nfs/dbraw/zinc/00/55/21/168005521.db2.gz VGTUOOXWIVLHSR-RKDXNWHRSA-N 0 0 238.287 0.506 1 0 BCAFRN CC1=CN2[C@H]3CC[C@@H](CO[C@@H]2NC1=O)O3 ZINC000029557668 168122411 /nfs/dbraw/zinc/12/24/11/168122411.db2.gz HXUJNQZSSBTBRV-QXFUBDJGSA-N 0 0 210.233 0.141 1 0 BCAFRN CC1=C[C@@]2(C)O[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@@H]2N=C1 ZINC000169350868 168126402 /nfs/dbraw/zinc/12/64/02/168126402.db2.gz WONHXFFEUTVEGY-PHGLEFOZSA-N 0 0 234.255 0.158 1 0 BCAFRN CC1=C[C@H](c2ccccc2)N[C@@H](NN)N1 ZINC000101879588 168132157 /nfs/dbraw/zinc/13/21/57/168132157.db2.gz YRZUEJBQVDVCOU-MNOVXSKESA-N 0 0 204.277 0.571 1 0 BCAFRN CCN1C(=O)[C@H]2O[C@@]3(C)C=C(C)C=N[C@@H]3[C@@H]2C1=O ZINC000100059855 169949016 /nfs/dbraw/zinc/94/90/16/169949016.db2.gz PPUOSUXYEXGLRT-COMAGPEQSA-N 0 0 248.282 0.548 1 0 BCAFRN CCOC(=O)C(=C(C)N)[C@@H]1CC(=O)NC1=O ZINC000103055749 170179193 /nfs/dbraw/zinc/17/91/93/170179193.db2.gz FVDPRFBYEPTAKA-BTKBHZEFSA-N 0 0 226.232 0.495 1 0 BCAFRN CCOC(=O)C1=c2ccc(F)cc2=N[C@H]1C ZINC000038536684 170192355 /nfs/dbraw/zinc/19/23/55/170192355.db2.gz HLOJZNBXAAITNF-ZETCQYMHSA-N 0 0 221.231 0.561 2 0 BCAFRN CCOC(=O)C[C@@]1(O)C(=O)Nc2ccccc21 ZINC000002032262 170232605 /nfs/dbraw/zinc/23/26/05/170232605.db2.gz HKUOTYAJDSTUAU-LBPRGKRZSA-N 0 0 235.239 0.780 1 0 BCAFRN CCOC(=O)N1CCC2(CC(=O)CO2)CC1 ZINC000013741162 170239231 /nfs/dbraw/zinc/23/92/31/170239231.db2.gz ZCWBLKIIAKJXBH-UHFFFAOYSA-N 0 0 227.260 0.967 1 0 BCAFRN CCOC(=O)[C@H](N)Cc1c(C)onc1OCC ZINC000040466540 170274982 /nfs/dbraw/zinc/27/49/82/170274982.db2.gz IZOAXVQAWZRCGX-SECBINFHSA-N 0 0 242.275 0.815 1 0 BCAFRN CCO[C@@H](c1ccc(O)c(OC)c1)[C@H](O)CO ZINC000028635751 170479315 /nfs/dbraw/zinc/47/93/15/170479315.db2.gz AAOACSSPCZAJCZ-PWSUYJOCSA-N 0 0 242.271 0.832 1 0 BCAFRN CC[C@H](C)N1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@H]2C1=O ZINC000169296512 171317458 /nfs/dbraw/zinc/31/74/58/171317458.db2.gz ZLJHYEBMWQWJFY-SRQGCSHVSA-N 0 0 223.272 0.947 1 0 BCAFRN CCn1c2nc(C)ccc2c(N)c(C(N)=O)c1=O ZINC000026377866 172131679 /nfs/dbraw/zinc/13/16/79/172131679.db2.gz YNBNDDKIQZNEOO-UHFFFAOYSA-N 0 0 246.270 0.406 1 0 BCAFRN CN1C=N[C@@H]2C(=NC3CCCC3)NC=N[C@@H]21 ZINC000038372158 172975052 /nfs/dbraw/zinc/97/50/52/172975052.db2.gz QIXIBVNYHPVTHM-MWLCHTKSSA-N 0 0 219.292 0.627 1 0 BCAFRN CNC(=O)OCn1oc(=O)c2ccccc21 ZINC000028226485 173293369 /nfs/dbraw/zinc/29/33/69/173293369.db2.gz KTTFWSDABDURHY-UHFFFAOYSA-N 0 0 222.200 0.908 1 0 BCAFRN COc1ccc(C(=O)c2nnn3c2OCC3)cc1 ZINC000058590816 175067204 /nfs/dbraw/zinc/06/72/04/175067204.db2.gz HUUCEUUYEIGXRW-UHFFFAOYSA-N 0 0 245.238 0.910 1 0 BCAFRN COc1ccc([C@H](O)c2no[n+]([O-])c2C)cc1 ZINC000006520630 175193797 /nfs/dbraw/zinc/19/37/97/175193797.db2.gz BUWLLWFNWMQUMX-NSHDSACASA-N 0 0 236.227 0.707 1 0 BCAFRN COc1ccc2c(c1)O[C@H](C1=[NH+]CCN1)CO2 ZINC000027900276 175213240 /nfs/dbraw/zinc/21/32/40/175213240.db2.gz MLQFGSJKIXCFMZ-NSHDSACASA-N 0 0 234.255 0.837 1 0 BCAFRN COc1ccc2c(c1C=O)C[C@H](O)OC2 ZINC000040914717 175221057 /nfs/dbraw/zinc/22/10/57/175221057.db2.gz INJWUWJSNSDWTL-LLVKDONJSA-N 0 0 208.213 0.899 1 0 BCAFRN COc1cccc2c1C[C@@H]1C(=O)N(C)CC(=O)N21 ZINC000013553905 175303507 /nfs/dbraw/zinc/30/35/07/175303507.db2.gz ZJOTVAYTCJHWQQ-SNVBAGLBSA-N 0 0 246.266 0.425 1 0 BCAFRN COc1ccccc1Cc1c[nH]c(=O)[nH]c1=O ZINC000013743520 175334969 /nfs/dbraw/zinc/33/49/69/175334969.db2.gz NFAGHCRFKVUGGC-UHFFFAOYSA-N 0 0 232.239 0.663 1 0 BCAFRN C[C@@H](O)[C@@H](O)C[C@@H]1OC(=O)c2c1cccc2O ZINC000014917040 175993898 /nfs/dbraw/zinc/99/38/98/175993898.db2.gz OZCHPBNVKNAWHM-UASFKTIASA-N 0 0 238.239 0.736 1 0 BCAFRN C[C@@H]1CC(=O)NN=C1c1ccc(C(N)=O)cc1 ZINC000029462094 176050218 /nfs/dbraw/zinc/05/02/18/176050218.db2.gz PAPSXQCELLJMJN-SSDOTTSWSA-N 0 0 231.255 0.646 1 0 BCAFRN C[C@@H]1COC[C@H]1CN1CCCNC1=C[N+](=O)[O-] ZINC000103291982 176347458 /nfs/dbraw/zinc/34/74/58/176347458.db2.gz ZYCANBPHYXSTKJ-ZDQCJSPPSA-N 0 0 241.291 0.640 1 0 BCAFRN C[C@@H]1CSC(=O)[C@@H]2CSCN2C1=O ZINC000027886739 176349536 /nfs/dbraw/zinc/34/95/36/176349536.db2.gz ORZHASRWVCKXBQ-RITPCOANSA-N 0 0 217.315 0.797 1 0 BCAFRN C[C@H]1CN2C(=N1)c1c(ncn1C)N(C)C2=O ZINC000013475225 177278868 /nfs/dbraw/zinc/27/88/68/177278868.db2.gz XPAQWNJHTYDQRI-LURJTMIESA-N 0 0 219.248 0.441 1 0 BCAFRN C[C@H]1CN=C2c3c(ncn3C)N(C)C(=O)N21 ZINC000013475229 177281647 /nfs/dbraw/zinc/28/16/47/177281647.db2.gz HKISLJPSAZWGQZ-LURJTMIESA-N 0 0 219.248 0.441 1 0 BCAFRN C[C@H]1Cc2[nH]c(=O)c(=O)cc(O)c2C[C@@H]1C ZINC000013605947 177388052 /nfs/dbraw/zinc/38/80/52/177388052.db2.gz OMKQPWYZQMJAGE-BQBZGAKWSA-N 0 0 221.256 0.812 1 0 BCAFRN C[C@@H]1Cc2c([nH]c(=O)c(=O)cc2O)C[C@@H]1C ZINC000013605950 177388062 /nfs/dbraw/zinc/38/80/62/177388062.db2.gz OMKQPWYZQMJAGE-RQJHMYQMSA-N 0 0 221.256 0.812 1 0 BCAFRN C[C@]12CC[C@H](O)C[C@]1(O)[C@@H](O)C=C1CC[C@@H]12 ZINC000027559599 177483949 /nfs/dbraw/zinc/48/39/49/177483949.db2.gz NFUPFSNXXJIMLH-NWBUJAPZSA-N 0 0 224.300 0.980 1 0 BCAFRN CC[C@H](C)C(NC(=O)[C@H](C)[NH3+])C(=O)[O-] ZINC000069486217 574415667 /nfs/dbraw/zinc/41/56/67/574415667.db2.gz KKNSFNYPKNFVJM-WDSKDSINSA-N 0 0 202.254 0.781 1 0 endogenous,in-vitro BCAFRN CN1CN(C)S(=O)(=O)c2ncccc21 ZINC000013555672 536483939 /nfs/dbraw/zinc/48/39/39/536483939.db2.gz BIEUWAKZMBRDGP-UHFFFAOYSA-N 0 0 213.262 0.109 1 0 BCAFRN CSCC[C@@H]([NH3+])C(=O)NCC(=O)[O-] ZINC000100387586 571808418 /nfs/dbraw/zinc/80/84/18/571808418.db2.gz BYWKBQCELLGCBT-RXMQYKEDSA-N 0 0 206.267 0.098 1 0 endogenous,in-vitro BCAFRN CC(C)CC(NC(=O)[C@H]([NH3+])[C@@H](C)O)C(=O)[O-] ZINC000100388266 574418211 /nfs/dbraw/zinc/41/82/11/574418211.db2.gz AGRCTOLMFYQEKP-HTRCEHHLSA-N 0 0 232.280 0.142 1 0 endogenous,in-vitro BCAFRN CC(C)CC(NC(=O)[C@H](C)[NH3+])C(=O)[O-] ZINC000069486225 574415695 /nfs/dbraw/zinc/41/56/95/574415695.db2.gz UQNOZFPHQKHBCN-LURJTMIESA-N 0 0 202.254 0.781 1 0 endogenous,in-vitro BCAFRN [NH3+][C@H](Cc1ccccc1)C(=O)NCC(=O)[O-] ZINC000069487654 574416155 /nfs/dbraw/zinc/41/61/55/574416155.db2.gz XKWTVALPLKAQOC-SECBINFHSA-N 0 0 222.244 0.588 1 0 endogenous,in-vitro BCAFRN [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)[O-] ZINC000069488300 574416345 /nfs/dbraw/zinc/41/63/45/574416345.db2.gz IHCHVOFGTXZNNE-VIFPVBQESA-N 0 0 238.243 0.293 1 0 endogenous,in-vitro BCAFRN CC[C@H](C)[C@@H]([NH3+])C(=O)NC(C(=O)[O-])[C@@H](C)O ZINC000100387178 574417883 /nfs/dbraw/zinc/41/78/83/574417883.db2.gz AMRJKKZGVMUTAE-RRKCRQDMSA-N 0 0 232.280 0.142 1 0 endogenous,in-vitro BCAFRN CC[C@@H](C)[C@H]([NH3+])C(=O)NC(C)C(=O)[O-] ZINC000100386962 574417756 /nfs/dbraw/zinc/41/77/56/574417756.db2.gz LIAIKPXYKFUKSD-VDTYLAMSSA-N 0 0 202.254 0.781 1 0 endogenous,in-vitro BCAFRN CC[C@@H](C)C(NC(=O)[C@@H]([NH3+])[C@H](C)O)C(=O)[O-] ZINC000100388256 574418231 /nfs/dbraw/zinc/41/82/31/574418231.db2.gz IRSAEHXOPPXTPF-VQVTYTSYSA-N 0 0 232.280 0.142 1 0 endogenous,in-vitro BCAFRN Cc1cc2c(cc1C)n(C)c(=O)c(=O)n2C ZINC000013821241 178288163 /nfs/dbraw/zinc/28/81/63/178288163.db2.gz ULYODVJBZANZDF-UHFFFAOYSA-N 0 0 218.256 0.854 1 0 BCAFRN CC(=O)[C@]1(O)C=C(F)C=C[C@]1(O)Cl ZINC000205477835 398273704 /nfs/dbraw/zinc/27/37/04/398273704.db2.gz JRGUESZCTGOAGA-HTQZYQBOSA-N 0 0 206.600 0.657 2 0 BCAFRN [NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-] ZINC000069487656 571777422 /nfs/dbraw/zinc/77/74/22/571777422.db2.gz XKWTVALPLKAQOC-VIFPVBQESA-N 0 0 222.244 0.588 1 0 endogenous,in-vitro BCAFRN CC(C)(C)[C@@H](CN1CC[NH2+]CC1)NC(=O)[O-] ZINC000139712034 345801610 /nfs/dbraw/zinc/80/16/10/345801610.db2.gz WJCFAUPCAQYYSS-SECBINFHSA-N 0 0 229.324 0.574 2 0 BCAFRN Cc1ccc2c(c1)C(=O)NCC(=O)N2C ZINC000033624697 178944925 /nfs/dbraw/zinc/94/49/25/178944925.db2.gz NJTJXKLVGGVKRN-UHFFFAOYSA-N 0 0 204.229 0.701 1 0 BCAFRN Cc1cccc(NCc2c[nH]c(=O)[nH]c2=O)c1 ZINC000169335206 179148371 /nfs/dbraw/zinc/14/83/71/179148371.db2.gz XPDZFSYTANXFKQ-UHFFFAOYSA-N 0 0 231.255 0.984 1 0 BCAFRN NC(=O)[C@@]1([C@@]2(C(N)=O)C=CC=CC2)C=CC=CC1 ZINC000205451198 347444045 /nfs/dbraw/zinc/44/40/45/347444045.db2.gz ZMCXVGWNHHMUQA-OKILXGFUSA-N 0 0 244.294 0.962 2 0 BCAFRN Cc1nc2[nH]c(=O)c(=O)[nH]c2c(C)c1Cl ZINC000026659270 180060142 /nfs/dbraw/zinc/06/01/42/180060142.db2.gz CRQJSZDHUTZIPP-UHFFFAOYSA-N 0 0 225.635 0.882 1 0 BCAFRN Cc1nc2cncnc2n(C2CC2)c1=O ZINC000004238836 180109874 /nfs/dbraw/zinc/10/98/74/180109874.db2.gz YLQCMRMMLULJQO-UHFFFAOYSA-N 0 0 202.217 0.830 1 0 BCAFRN Cc1ncc(CN2CCNC2=C[N+](=O)[O-])s1 ZINC000033754050 180143360 /nfs/dbraw/zinc/14/33/60/180143360.db2.gz PMJVPSDDURPMHB-RMKNXTFCSA-N 0 0 240.288 0.932 1 0 BCAFRN Cc1c(Cc2cnc(C)nc2N)n[nH]c1CCO ZINC000029128849 180162564 /nfs/dbraw/zinc/16/25/64/180162564.db2.gz UAEXHGVNKSTARU-UHFFFAOYSA-N 0 0 247.302 0.524 1 0 BCAFRN Cn1nc(Cc2ccc(Cl)cc2)n(N)c1=O ZINC000001647280 180805609 /nfs/dbraw/zinc/80/56/09/180805609.db2.gz LYHUILQYQFWADG-UHFFFAOYSA-N 0 0 238.678 0.540 1 0 BCAFRN CC(=O)OCc1nnn2c1[C@@H](OC(C)=O)CC2 ZINC000005664355 188103362 /nfs/dbraw/zinc/10/33/62/188103362.db2.gz KVLUVSJVKPRQIV-VIFPVBQESA-N 0 0 239.231 0.349 1 0 BCAFRN NC(=O)c1csc([C@@H]2C=C[C@@H](CO)O2)n1 ZINC000001620254 181313014 /nfs/dbraw/zinc/31/30/14/181313014.db2.gz HAUJIUYEOGTBMH-FSPLSTOPSA-N 0 0 226.257 0.230 1 0 BCAFRN C[C@H](O)c1nc2n(C3CC3)[n-]cc-2c(=O)n1 ZINC000139502806 368346666 /nfs/dbraw/zinc/34/66/66/368346666.db2.gz FDTKRMXDVZFFCS-YFKPBYRVSA-N 0 0 220.232 0.459 2 0 BCAFRN Nc1ccn(CCOc2ccccc2)c(=O)n1 ZINC000169334150 181760414 /nfs/dbraw/zinc/76/04/14/181760414.db2.gz YCIHVHHJXPTNCS-UHFFFAOYSA-N 0 0 231.255 0.905 1 0 BCAFRN Nc1nccc(-c2c[nH]c3c2C(=O)NCC3)n1 ZINC000028970350 181799361 /nfs/dbraw/zinc/79/93/61/181799361.db2.gz FXIGVWLQKAWHES-UHFFFAOYSA-N 0 0 229.243 0.340 1 0 BCAFRN O=[N+]([O-])C1=C[C@H]2C=c3ccccc3=C2C=C1 ZINC000086862340 182918481 /nfs/dbraw/zinc/91/84/81/182918481.db2.gz RAJJUOYMGPYYCL-SNVBAGLBSA-N 0 0 211.220 0.978 2 0 BCAFRN O=c1[nH]c2nc(=O)n3c(c2[nH]1)SCCC3 ZINC000013756658 183011230 /nfs/dbraw/zinc/01/12/30/183011230.db2.gz CHKXEIAKDOSHCB-UHFFFAOYSA-N 0 0 224.245 0.321 1 0 BCAFRN OC[C@H]1O[C@H](n2cnc3ccccc32)C[C@@H]1O ZINC000013152279 183157922 /nfs/dbraw/zinc/15/79/22/183157922.db2.gz NBYVJYKXKSDSFB-TUAOUCFPSA-N 0 0 234.255 0.677 1 0 BCAFRN CCCN(CCC)C1=CC(=N)N(O)[C@@H](N)N1 ZINC000306122734 169147135 /nfs/dbraw/zinc/14/71/35/169147135.db2.gz YJUXZZAMODPELG-JTQLQIEISA-N 0 0 227.312 0.254 2 0 BCAFRN c1nnnn1Cc1ccc2c(c1)OCO2 ZINC000001347591 183369442 /nfs/dbraw/zinc/36/94/42/183369442.db2.gz SXCODSDKDIXEKV-UHFFFAOYSA-N 0 0 204.189 0.450 3 0 BCAFRN CCCS(=O)(=O)N1CCCN(C(C)=O)C1 ZINC000045349378 169330221 /nfs/dbraw/zinc/33/02/21/169330221.db2.gz IHHYYKCEKWGEIR-UHFFFAOYSA-N 0 0 234.321 0.238 1 0 BCAFRN OC(O)([C@@]1(O)C=CC=CC1)[C@@]1(O)C=CC=CC1 ZINC000086864885 385057144 /nfs/dbraw/zinc/05/71/44/385057144.db2.gz VNRNBNRYNHKCTR-VXGBXAGGSA-N 0 0 236.267 0.162 2 0 BCAFRN O=C([O-])c1cccc(C[C@@H]2C[NH2+]CCN2)c1 ZINC000067173251 386717431 /nfs/dbraw/zinc/71/74/31/386717431.db2.gz IAASDWNKKJQNGJ-LLVKDONJSA-N 0 0 220.272 0.489 2 0 BCAFRN CN1C(=O)[C@H]2CCC(=O)N2c2cccnc21 ZINC000005549789 132317604 /nfs/dbraw/zinc/31/76/04/132317604.db2.gz YREUNLNRDCUJNM-MRVPVSSYSA-N 0 0 217.228 0.553 1 0 BCAFRN COc1cccc(N2C[C@@H](C)NC(=O)N2)n1 ZINC000013759102 132322446 /nfs/dbraw/zinc/32/24/46/132322446.db2.gz NKNBJFAZVZMEBJ-SSDOTTSWSA-N 0 0 222.248 0.513 1 0 BCAFRN CCN1CNS(=O)(=O)c2cc(N)ccc21 ZINC000028656226 132334362 /nfs/dbraw/zinc/33/43/62/132334362.db2.gz KUHNUMRTHRNAGT-UHFFFAOYSA-N 0 0 227.289 0.345 1 0 BCAFRN CN1CNS(=O)(=O)c2cc(Cl)cnc21 ZINC000040847569 132348499 /nfs/dbraw/zinc/34/84/99/132348499.db2.gz MJGSENCDWCPGNA-UHFFFAOYSA-N 0 0 233.680 0.421 1 0 BCAFRN CC1=CC[C@@H](Nc2cc(=O)[nH]c(=O)[nH]2)C=C1 ZINC000049110287 168118743 /nfs/dbraw/zinc/11/87/43/168118743.db2.gz FGJUTFZGZRUASJ-QMMMGPOBSA-N 0 0 219.244 0.750 1 0 BCAFRN CCNc1ncc2ncc(=O)n(C)c2n1 ZINC000004238473 170178305 /nfs/dbraw/zinc/17/83/05/170178305.db2.gz YKQFXRSLQSMPFP-UHFFFAOYSA-N 0 0 205.221 0.155 1 0 BCAFRN CCOC(=O)c1cc(C(=O)OCC)c(N)[nH]1 ZINC000306121100 170191938 /nfs/dbraw/zinc/19/19/38/170191938.db2.gz BYPBBPIRZKDYLI-UHFFFAOYSA-N 0 0 226.232 0.128 2 0 BCAFRN CCOC(=O)C1=c2c(ccc(F)c2F)=N[C@@H]1C ZINC000038536688 170192264 /nfs/dbraw/zinc/19/22/64/170192264.db2.gz OVZCDMBHWBRHAJ-ZCFIWIBFSA-N 0 0 239.221 0.700 2 0 BCAFRN CCOC(=O)c1cc(=O)[nH]c2cccnc2c1=O ZINC000306121123 170290772 /nfs/dbraw/zinc/29/07/72/170290772.db2.gz CEJTXHAIINEQKV-UHFFFAOYSA-N 0 0 246.222 0.872 2 0 BCAFRN CC[C@@H](C(N)=O)N1C[C@H](C(F)(F)F)CC1=O ZINC000013559043 170675928 /nfs/dbraw/zinc/67/59/28/170675928.db2.gz YIXBPAQLYOOJEI-RITPCOANSA-N 0 0 238.209 0.661 1 0 BCAFRN CC[C@H](C(N)=O)N1C[C@@H](C(F)(F)F)CC1=O ZINC000013559040 171244799 /nfs/dbraw/zinc/24/47/99/171244799.db2.gz YIXBPAQLYOOJEI-NTSWFWBYSA-N 0 0 238.209 0.661 1 0 BCAFRN CN(C)/C(=C\[N+](=O)[O-])N(C)C[C@H]1CCOC1 ZINC000098083796 172349742 /nfs/dbraw/zinc/34/97/42/172349742.db2.gz PFCIRVVELYBRAQ-YIXGCBLDSA-N 0 0 229.280 0.592 1 0 BCAFRN CNC(=O)[C@H](Cc1ccccc1)CN(O)C=O ZINC000013478889 173304866 /nfs/dbraw/zinc/30/48/66/173304866.db2.gz MPMRMCPMVCKAFF-LLVKDONJSA-N 0 0 236.271 0.439 1 0 BCAFRN CNC(=O)c1[nH]c2cccc3c2c1CCNC3=O ZINC000013491963 173309368 /nfs/dbraw/zinc/30/93/68/173309368.db2.gz OUPIWCNVMBULGK-UHFFFAOYSA-N 0 0 243.266 0.813 1 0 BCAFRN CNC(=O)c1ccc2c(c1)nn(C)c2OC ZINC000085558308 173311441 /nfs/dbraw/zinc/31/14/41/173311441.db2.gz LCIFSVCOZPKSKF-UHFFFAOYSA-N 0 0 219.244 0.942 1 0 BCAFRN COC(=O)C1(C(=O)OC)N=C(C)O[C@@H]1C(C)C ZINC000005964542 173508872 /nfs/dbraw/zinc/50/88/72/173508872.db2.gz BOWIMTYRPJKKAQ-MRVPVSSYSA-N 0 0 243.259 0.544 1 0 BCAFRN COC(=O)N1CC=C[C@@]1(C)C(=O)NCC1CC1 ZINC000007992755 173652331 /nfs/dbraw/zinc/65/23/31/173652331.db2.gz IIDDORVEWPNVGX-LBPRGKRZSA-N 0 0 238.287 0.910 1 0 BCAFRN COC1=C2C[C@H](O)[C@H](C)C[C@@]2(OC)OC1=O ZINC000006409762 174013359 /nfs/dbraw/zinc/01/33/59/174013359.db2.gz RJIHWRNCWUHMDN-CDOJRTKCSA-N 0 0 228.244 0.577 1 0 BCAFRN COCCCc1n[n+]([O-])c2ccccc2[n+]1[O-] ZINC000028868038 174265223 /nfs/dbraw/zinc/26/52/23/174265223.db2.gz QFGWKYBRNGLUAZ-UHFFFAOYSA-N 0 0 235.243 0.081 1 0 BCAFRN COC[C@@H](C)[C@]1(O)OC(=O)C=C1OC ZINC000014638501 174466996 /nfs/dbraw/zinc/46/69/96/174466996.db2.gz XAVWWBQJIQTIEU-MUWHJKNJSA-N 0 0 202.206 0.045 1 0 BCAFRN COc1cc(O)cc2cc(CO)c(=O)oc21 ZINC000045349387 175006151 /nfs/dbraw/zinc/00/61/51/175006151.db2.gz YANRQLWBCFNFLL-UHFFFAOYSA-N 0 0 222.196 1.000 1 0 BCAFRN COc1cc(OC)c(O)c2c1[C@H](O)OC2=O ZINC000028821248 175009158 /nfs/dbraw/zinc/00/91/58/175009158.db2.gz YUCOUDVFFYBDLG-SECBINFHSA-N 0 0 226.184 0.571 1 0 BCAFRN C[C@@H]1CCC[C@]2(O1)O[C@@H](CCO)C[C@H](O)[C@H]2O ZINC000015962577 176134670 /nfs/dbraw/zinc/13/46/70/176134670.db2.gz ZNKRNBMMTYREOQ-IIRVCBMXSA-N 0 0 246.303 0.165 3 0 BCAFRN C[C@@H]1CN2C(=O)c3cc4c(cc3O[C@H]2O1)OCO4 ZINC000072175581 176323642 /nfs/dbraw/zinc/32/36/42/176323642.db2.gz VZJNRUUPVITVOZ-SREIQFSDSA-N 0 0 249.222 0.952 1 0 BCAFRN C[C@@H]1NC(=O)N[C@H]2Cc3ccccc3CN2C1=O ZINC000040766945 176457676 /nfs/dbraw/zinc/45/76/76/176457676.db2.gz XWCIZSAKULYVKW-GZMMTYOYSA-N 0 0 245.282 0.599 1 0 BCAFRN C[C@H]1CCC[C@@]2(O1)O[C@@H](CCO)C[C@H](O)[C@H]2O ZINC000008801892 177128405 /nfs/dbraw/zinc/12/84/05/177128405.db2.gz ZNKRNBMMTYREOQ-KKJSVHSVSA-N 0 0 246.303 0.165 3 0 BCAFRN C[C@H]1C[C@@H](CN2CCCNC2=C[N+](=O)[O-])CO1 ZINC000103292000 177324711 /nfs/dbraw/zinc/32/47/11/177324711.db2.gz OTRBCIZNKLIWFO-FUYRDSRRSA-N 0 0 241.291 0.782 1 0 BCAFRN C[C@H]1C[C@@H](n2cnc3c2ccnc3N)[C@@H](O)[C@H]1O ZINC000026183517 177338955 /nfs/dbraw/zinc/33/89/55/177338955.db2.gz ORUREXCBCPRFQK-BLMCLJNJSA-N 0 0 248.286 0.316 1 0 BCAFRN C[C@H]1C[C@H](CN2CCCNC2=C[N+](=O)[O-])CO1 ZINC000103291997 177362769 /nfs/dbraw/zinc/36/27/69/177362769.db2.gz OTRBCIZNKLIWFO-BASITXKASA-N 0 0 241.291 0.782 1 0 BCAFRN C[C@]12C[C@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2 ZINC000006003135 177484845 /nfs/dbraw/zinc/48/48/45/177484845.db2.gz MKACOZKGXOEJCF-DFAYQTQMSA-N 0 0 246.266 0.500 1 0 BCAFRN CCC(O)(O)/C=C\[C@@H](O)COC(C)C ZINC000205468513 491096850 /nfs/dbraw/zinc/09/68/50/491096850.db2.gz LAKKWSWCCACYSJ-SSJHQANKSA-N 0 0 204.266 0.419 2 0 BCAFRN CC(C)C[C@H]([NH3+])C(=O)NC(C)C(=O)[O-] ZINC000069487276 574415999 /nfs/dbraw/zinc/41/59/99/574415999.db2.gz CDMGJDKMMRMFAU-ZETCQYMHSA-N 0 0 202.254 0.781 1 0 endogenous,in-vitro BCAFRN CSCCC(NC(=O)[C@@H](C)[NH3+])C(=O)[O-] ZINC000100385825 574417275 /nfs/dbraw/zinc/41/72/75/574417275.db2.gz SGUOGGPCQSHBHV-RXMQYKEDSA-N 0 0 220.294 0.488 1 0 endogenous,in-vitro BCAFRN CN1CN(C)S(=O)(=O)c2cnccc21 ZINC000013555638 536483801 /nfs/dbraw/zinc/48/38/01/536483801.db2.gz JSICUZOPAYMKIL-UHFFFAOYSA-N 0 0 213.262 0.109 1 0 BCAFRN COC(=O)C1=CO[C@H](O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12 ZINC000038589132 560086004 /nfs/dbraw/zinc/08/60/04/560086004.db2.gz XWOHZIIPBYAMJX-VXTVJQJOSA-N 0 0 228.244 0.025 1 0 biogenic,in-vitro BCAFRN CO[C@@H]1Nc2ccccc2C(=O)N2C[C@@H](O)C[C@H]12 ZINC000013299273 560213841 /nfs/dbraw/zinc/21/38/41/560213841.db2.gz SSMFXCDUJJPFBJ-AXTRIDKLSA-N 0 0 248.282 0.660 1 0 in-vitro BCAFRN [NH3+][C@H](Cc1ccc(O)cc1)C(=O)NCC(=O)[O-] ZINC000069488297 574416341 /nfs/dbraw/zinc/41/63/41/574416341.db2.gz IHCHVOFGTXZNNE-SECBINFHSA-N 0 0 238.243 0.293 1 0 endogenous,in-vitro BCAFRN CC[C@@H](C)[C@@H]([NH3+])C(=O)NC(C(=O)[O-])[C@H](C)O ZINC000100387175 574417869 /nfs/dbraw/zinc/41/78/69/574417869.db2.gz AMRJKKZGVMUTAE-DSYKOEDSSA-N 0 0 232.280 0.142 1 0 endogenous,in-vitro BCAFRN CC[C@H](C)[C@@H]([NH3+])C(=O)NC(C(=O)[O-])[C@H](C)O ZINC000100387181 574417889 /nfs/dbraw/zinc/41/78/89/574417889.db2.gz AMRJKKZGVMUTAE-LYFYHCNISA-N 0 0 232.280 0.142 1 0 endogenous,in-vitro BCAFRN C/C=C/C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000059659247 717131424 /nfs/dbraw/zinc/13/14/24/717131424.db2.gz HQDBMDGXEZLSNK-VUHVRTRXSA-O 0 0 230.284 0.655 1 0 in-vitro BCAFRN O=C([O-])[C@H]1CN2CC(Br)=CC=C2[NH2+]1 ZINC000306121626 136225647 /nfs/dbraw/zinc/22/56/47/136225647.db2.gz JBJLPTBCDWLICV-ZCFIWIBFSA-N 0 0 245.076 0.479 2 0 BCAFRN Cc1cc2c(n1C)CCC[C@]21NC(=O)NC1=O ZINC000026496135 178293427 /nfs/dbraw/zinc/29/34/27/178293427.db2.gz MWHRMRGWEGREOL-LBPRGKRZSA-N 0 0 233.271 0.705 1 0 BCAFRN NC(=O)C(F)(F)C(O)c1cccnc1 ZINC000205481150 398273715 /nfs/dbraw/zinc/27/37/15/398273715.db2.gz WCICLZSWXGZNSK-UHFFFAOYSA-N 0 0 201.152 0.455 2 0 BCAFRN Cc1cn([C@H]2CCC[C@@H](CO)C2)c(=O)[nH]c1=O ZINC000028520882 179560618 /nfs/dbraw/zinc/56/06/18/179560618.db2.gz QGYYAECYMLQEKZ-ZJUUUORDSA-N 0 0 238.287 0.569 1 0 BCAFRN Cc1cn2cc(S(N)(=O)=O)sc2n1 ZINC000028225817 179568070 /nfs/dbraw/zinc/56/80/70/179568070.db2.gz NMJIXJIJAHRTGA-UHFFFAOYSA-N 0 0 217.275 0.352 1 0 BCAFRN Cc1nc2cnc(N(C)C)nc2n(C2CC2)c1=O ZINC000004238883 180109722 /nfs/dbraw/zinc/10/97/22/180109722.db2.gz MBYZIPIRDJTRMQ-UHFFFAOYSA-N 0 0 245.286 0.896 1 0 BCAFRN CC(=O)NC1=NC[C@H](c2ccccc2)N1 ZINC000027714962 188110039 /nfs/dbraw/zinc/11/00/39/188110039.db2.gz OMRPSBQAZDZKIO-SNVBAGLBSA-N 0 0 203.245 0.823 1 0 BCAFRN CCCNc1c(=O)c(=O)c1Nc1cccnc1 ZINC000028223485 188110342 /nfs/dbraw/zinc/11/03/42/188110342.db2.gz BWNOOXSDRGIVLD-TYPNBTCFSA-N 0 0 231.255 0.912 1 0 BCAFRN OCCCCn1cnc2c1NC=NC[C@H]2O ZINC000013807448 188106290 /nfs/dbraw/zinc/10/62/90/188106290.db2.gz UPNSOYIVDGMGLC-MRVPVSSYSA-N 0 0 224.264 0.143 1 0 BCAFRN NC(=O)[C@@H]([NH3+])CCSCCCCC(=O)[O-] ZINC000096928957 181265108 /nfs/dbraw/zinc/26/51/08/181265108.db2.gz JLAHMJSYOILVSM-ZETCQYMHSA-N 0 0 234.321 0.177 1 0 BCAFRN NC(=O)[C@H]([NH3+])CCSCCCCC(=O)[O-] ZINC000096928958 181277154 /nfs/dbraw/zinc/27/71/54/181277154.db2.gz JLAHMJSYOILVSM-SSDOTTSWSA-N 0 0 234.321 0.177 1 0 BCAFRN CC(=O)c1cc([C@@H]2OC[C@@H](O)[C@@H]2O)oc1C ZINC000028895738 166448806 /nfs/dbraw/zinc/44/88/06/166448806.db2.gz SAMNDVCMVHHDJR-MIMYLULJSA-N 0 0 226.228 0.584 1 0 BCAFRN NS(=O)(=O)Oc1c(F)ccc(F)c1F ZINC000049013633 181528269 /nfs/dbraw/zinc/52/82/69/181528269.db2.gz QVRAKFZQTADAGR-UHFFFAOYSA-N 0 0 227.163 0.686 1 0 BCAFRN NS(=O)(=O)c1ccc2c(c1)C=CS2(=O)=O ZINC000000026296 181532254 /nfs/dbraw/zinc/53/22/54/181532254.db2.gz AHLFFQHMSPCBHJ-UHFFFAOYSA-N 0 0 245.281 0.092 1 0 BCAFRN Nc1nccc2c1ncn2[C@H]1CO[C@@H](CO)C1 ZINC000018162940 181799684 /nfs/dbraw/zinc/79/96/84/181799684.db2.gz IORDAJRHIKCQBH-HTQZYQBOSA-N 0 0 234.259 0.336 1 0 BCAFRN Nc1ncnc2c1ncn2C[C@@H]1CC[C@H](CO)C1 ZINC000040584449 181810054 /nfs/dbraw/zinc/81/00/54/181810054.db2.gz XHOHQNKDKDZWHE-BDAKNGLRSA-N 0 0 247.302 0.817 1 0 BCAFRN O=C(C[C@@H]1COCCO1)C[C@@H]1COCCO1 ZINC000028473670 182022328 /nfs/dbraw/zinc/02/23/28/182022328.db2.gz XAENNORSVWWVNF-GHMZBOCLSA-N 0 0 230.260 0.167 1 0 BCAFRN CCCCNC(=O)N1C(=O)C[C@H]1OC(C)=O ZINC000005973495 168848570 /nfs/dbraw/zinc/84/85/70/168848570.db2.gz ZAPQRWXWQSGTSJ-SECBINFHSA-N 0 0 228.248 0.618 1 0 BCAFRN O=C(NCCO)c1nnc(-c2ccccc2)o1 ZINC000006821959 182194579 /nfs/dbraw/zinc/19/45/79/182194579.db2.gz HCGBYBLDDKQKNS-UHFFFAOYSA-N 0 0 233.227 0.459 1 0 BCAFRN O=C(NO)Nc1ccc(NC(=O)NO)cc1 ZINC000029048933 182279385 /nfs/dbraw/zinc/27/93/85/182279385.db2.gz AAGCROWGMVRBQK-UHFFFAOYSA-N 0 0 226.192 0.708 1 0 BCAFRN O=C([O-])[C@@H]1C[C@H](Oc2ccc3c(c2)OCC3)C[NH2+]1 ZINC000071331320 182521987 /nfs/dbraw/zinc/52/19/87/182521987.db2.gz NYCKNPUQIJKUCR-QWRGUYRKSA-N 0 0 249.266 0.815 1 0 BCAFRN O=c1[nH]c2cn3c(c2c(=O)[nH]1)CCCCC3 ZINC000001859888 182969354 /nfs/dbraw/zinc/96/93/54/182969354.db2.gz ACODYNGKSKENBG-UHFFFAOYSA-N 0 0 219.244 0.744 1 0 BCAFRN O=c1c2cccnc2nc2n1NCCCC(=O)N2 ZINC000001649419 182989936 /nfs/dbraw/zinc/98/99/36/182989936.db2.gz IXWUUVRXGVEUSH-UHFFFAOYSA-N 0 0 245.242 0.717 1 0 BCAFRN O[C@H](CC[C@@H]1COCCO1)C[C@@H]1COCCO1 ZINC000028714543 183219222 /nfs/dbraw/zinc/21/92/22/183219222.db2.gz JIDYXDNTJXLSIL-IJLUTSLNSA-N 0 0 246.303 0.348 1 0 BCAFRN CCCN/C(=C\[N+](=O)[O-])NC[C@H]1CCOC1 ZINC000103157597 169184044 /nfs/dbraw/zinc/18/40/44/169184044.db2.gz CDZALENVMLKIBR-YIXGCBLDSA-N 0 0 229.280 0.688 1 0 BCAFRN CCCN1C=CC(C)=C2C(=O)N[C@@H](N)N=C21 ZINC000027421533 169185685 /nfs/dbraw/zinc/18/56/85/169185685.db2.gz YWSKAQWSPONVPP-NSHDSACASA-N 0 0 220.276 0.313 1 0 BCAFRN [O-][n+]1nc(NC2CCC2)[n+]([O-])c2ccccc21 ZINC000103069548 183318611 /nfs/dbraw/zinc/31/86/11/183318611.db2.gz LFZPAXRSXWJNDB-UHFFFAOYSA-N 0 0 232.243 0.466 1 0 BCAFRN CC(=O)[C@](C)(O)[C@@](C)(O)Br ZINC000086864455 385057188 /nfs/dbraw/zinc/05/71/88/385057188.db2.gz YQLYMQFCFXDIHW-NTSWFWBYSA-N 0 0 211.055 0.430 2 0 BCAFRN Cc1nc2ncnn2c2c1N(C)CCN2C ZINC000028021327 132333957 /nfs/dbraw/zinc/33/39/57/132333957.db2.gz VRKAPANASRHVGW-UHFFFAOYSA-N 0 0 218.264 0.319 1 0 BCAFRN CCN1C(=O)[C@@H]2O[C@]3(C)C=C(C)C=N[C@H]3[C@H]2C1=O ZINC000028523384 169948532 /nfs/dbraw/zinc/94/85/32/169948532.db2.gz PPUOSUXYEXGLRT-MPXOCVNLSA-N 0 0 248.282 0.548 1 0 BCAFRN CCNc1nc(C)nc(C(=O)OCC)n1 ZINC000103197355 170176005 /nfs/dbraw/zinc/17/60/05/170176005.db2.gz JUWJVXFJKZLRCB-UHFFFAOYSA-N 0 0 210.237 0.789 1 0 BCAFRN CCNc1ncc2ncc(=O)n(C3CC3)c2n1 ZINC000004239079 170178108 /nfs/dbraw/zinc/17/81/08/170178108.db2.gz YHIGKRWMMAMOII-UHFFFAOYSA-N 0 0 231.259 0.953 1 0 BCAFRN CCNc1ncc2nc(C)c(=O)n(C)c2n1 ZINC000004238805 170178597 /nfs/dbraw/zinc/17/85/97/170178597.db2.gz WZRKYSAVLOLXJN-UHFFFAOYSA-N 0 0 219.248 0.464 1 0 BCAFRN CCOC(=O)CCS[C@@H]1CCC(=O)N1 ZINC000027556547 170210571 /nfs/dbraw/zinc/21/05/71/170210571.db2.gz XJYDYKCSCCQTBM-MRVPVSSYSA-N 0 0 217.290 0.909 1 0 BCAFRN CCOC(=O)[C@]1(C(C)=O)OC(=O)c2cnccc21 ZINC000001650249 170285519 /nfs/dbraw/zinc/28/55/19/170285519.db2.gz BMTBQIJPDQTRAB-GFCCVEGCSA-N 0 0 249.222 0.599 1 0 BCAFRN CCO[C@@H](c1ccc(O)c(OC)c1)[C@@H](O)CO ZINC000028635746 170479299 /nfs/dbraw/zinc/47/92/99/170479299.db2.gz AAOACSSPCZAJCZ-JQWIXIFHSA-N 0 0 242.271 0.832 1 0 BCAFRN CCO[C@H](c1ccc(O)c(OC)c1)[C@H](O)CO ZINC000028635749 170504680 /nfs/dbraw/zinc/50/46/80/170504680.db2.gz AAOACSSPCZAJCZ-ZYHUDNBSSA-N 0 0 242.271 0.832 1 0 BCAFRN CC[C@H]1COC[C@@H]1CNC(=C[N+](=O)[O-])NC ZINC000103291961 171672534 /nfs/dbraw/zinc/67/25/34/171672534.db2.gz QHEYTIZEWKNEBW-YZSFECFPSA-N 0 0 229.280 0.544 1 0 BCAFRN CN1CCc2c(sc3ncn(N)c(=N)c23)C1 ZINC000006480952 173170536 /nfs/dbraw/zinc/17/05/36/173170536.db2.gz QXQPOYGBGIMFNS-UHFFFAOYSA-N 0 0 235.316 0.279 1 0 BCAFRN CNC(=O)NCCSCc1[nH]cnc1C ZINC000027554787 173290992 /nfs/dbraw/zinc/29/09/92/173290992.db2.gz FNNGFNABSUBQOZ-UHFFFAOYSA-N 0 0 228.321 0.880 1 0 BCAFRN CNC(=O)c1ccc(C(=O)[O-])cc1NC(N)=[NH2+] ZINC000003591737 173310570 /nfs/dbraw/zinc/31/05/70/173310570.db2.gz BXEJVSHCAXSLIH-UHFFFAOYSA-N 0 0 236.231 0.050 1 0 BCAFRN COC(=O)N1CC=C[C@]1(C)C(=O)NCC1CC1 ZINC000007992754 173651132 /nfs/dbraw/zinc/65/11/32/173651132.db2.gz IIDDORVEWPNVGX-GFCCVEGCSA-N 0 0 238.287 0.910 1 0 BCAFRN COC1=C[C@@H]2N=c3c(ccnc3C)=C2C=C1 ZINC000027646846 174014441 /nfs/dbraw/zinc/01/44/41/174014441.db2.gz FAWZOBWKDGDFKZ-LBPRGKRZSA-N 0 0 212.252 0.643 2 0 BCAFRN COCCNc1nc(C)cc2c1c(N)nn2C ZINC000072112677 174341656 /nfs/dbraw/zinc/34/16/56/174341656.db2.gz VBJIUGWTVABXEN-UHFFFAOYSA-N 0 0 235.291 0.917 1 0 BCAFRN CO[C@@H]1CC[C@@H](O)[C@@H](/C=C/[N+](=O)[O-])C1 ZINC000017159409 174763419 /nfs/dbraw/zinc/76/34/19/174763419.db2.gz QYXZOFLIRWHLBP-VDVDPMKASA-N 0 0 201.222 0.953 1 0 BCAFRN COc1cc(OC)c(O)c2c1[C@@H](O)OC2=O ZINC000028821247 175009255 /nfs/dbraw/zinc/00/92/55/175009255.db2.gz YUCOUDVFFYBDLG-VIFPVBQESA-N 0 0 226.184 0.571 1 0 BCAFRN COc1ccc2c(c1)[C@]1(CCO2)NC(=O)NC1=O ZINC000026498986 175217529 /nfs/dbraw/zinc/21/75/29/175217529.db2.gz PFCZBBPQBWEUOH-LBPRGKRZSA-N 0 0 248.238 0.512 1 0 BCAFRN COc1nc(C[C@@]2(C)CCCO2)cc(=O)n1C ZINC000027523022 175391768 /nfs/dbraw/zinc/39/17/68/175391768.db2.gz ULDADZXCUKNDMH-GFCCVEGCSA-N 0 0 238.287 0.901 1 0 BCAFRN C[C@@H](O)n1cnc2c1nc(F)[nH]c2=S ZINC000027652006 176001530 /nfs/dbraw/zinc/00/15/30/176001530.db2.gz NIIPXDPDNFCAQH-GSVOUGTGSA-N 0 0 214.225 0.765 1 0 BCAFRN C[C@@H]1CC[C@@H](O)/C=C/[C@@H](O)CC(=O)O1 ZINC000014958698 176215525 /nfs/dbraw/zinc/21/55/25/176215525.db2.gz XHUGXCVNAGWNCV-VARVQHAUSA-N 0 0 200.234 0.380 1 0 biogenic,in-vitro BCAFRN C[C@H](O)n1cnc2c1nc(F)[nH]c2=S ZINC000027652010 177019418 /nfs/dbraw/zinc/01/94/18/177019418.db2.gz NIIPXDPDNFCAQH-VKHMYHEASA-N 0 0 214.225 0.765 1 0 BCAFRN C[C@H]1CCC[C@@]2(O[C@H](CCO)C[C@@H](O)[C@@H]2O)O1 ZINC000013110994 177144656 /nfs/dbraw/zinc/14/46/56/177144656.db2.gz ZNKRNBMMTYREOQ-KNZXXDILSA-N 0 0 246.303 0.165 3 0 BCAFRN C[C@H]1CCC[C@@]2(O[C@H](CCO)C[C@H](O)[C@H]2O)O1 ZINC000013110987 177144740 /nfs/dbraw/zinc/14/47/40/177144740.db2.gz ZNKRNBMMTYREOQ-MJDLHHQISA-N 0 0 246.303 0.165 3 0 BCAFRN C[C@H]1CSC(=O)[C@@H]2CSCN2C1=O ZINC000027886746 177302646 /nfs/dbraw/zinc/30/26/46/177302646.db2.gz ORZHASRWVCKXBQ-WDSKDSINSA-N 0 0 217.315 0.797 1 0 BCAFRN C[C@H]1C[C@H](O)N(Cc2ccncc2)C(=S)N1 ZINC000103201926 177374704 /nfs/dbraw/zinc/37/47/04/177374704.db2.gz LCMYAOOBRFCNTN-WPRPVWTQSA-N 0 0 237.328 0.869 1 0 BCAFRN C[C@H]1[C@H](c2ccccc2)CC(=O)N1CC(N)=O ZINC000096928756 177436282 /nfs/dbraw/zinc/43/62/82/177436282.db2.gz ZTGRWYMPQCQTHD-GXSJLCMTSA-N 0 0 232.283 0.876 1 0 BCAFRN CC(C)C(NC(=O)[C@H]1CCC[NH2+]1)C(=O)[O-] ZINC000069487842 574416214 /nfs/dbraw/zinc/41/62/14/574416214.db2.gz RSDJVMSRPDAVCC-SSDOTTSWSA-N 0 0 214.265 0.796 1 0 endogenous,in-vitro BCAFRN O=C([O-])C1CCCN1C(=O)[C@H]1CCC[NH2+]1 ZINC000069487819 574416217 /nfs/dbraw/zinc/41/62/17/574416217.db2.gz GTWJXHHHWDWQMK-SSDOTTSWSA-N 0 0 212.249 0.646 1 0 endogenous,in-vitro BCAFRN CC(C)N1CNS(=O)(=O)c2cnccc21 ZINC000000019119 535253924 /nfs/dbraw/zinc/25/39/24/535253924.db2.gz CRPJHHLQZSXIPL-UHFFFAOYSA-N 0 0 227.289 0.546 1 0 BCAFRN CC(C)=CCC[C@@H](C(=O)[O-])[C@H]1C[NH+]=C(N)N1 ZINC000059586068 560083015 /nfs/dbraw/zinc/08/30/15/560083015.db2.gz WVCALCYXKSQZFA-RKDXNWHRSA-N 0 0 225.292 0.720 1 0 biogenic,in-vitro BCAFRN CCCC[C@]1(O)OC(=O)C2=C1CC[C@@H](O)[C@@H]2O ZINC000013380592 560215965 /nfs/dbraw/zinc/21/59/65/560215965.db2.gz ZZFPYEQIYOWDGH-QRTLGDNMSA-N 0 0 242.271 0.234 1 0 biogenic,in-vitro BCAFRN CC[C@@H](C)[C@@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@H](C)CC ZINC000069485890 574048886 /nfs/dbraw/zinc/04/88/86/574048886.db2.gz BCVIOZZGJNOEQS-KYXWUPHJSA-N 0 0 244.335 0.975 1 0 endogenous,in-vitro BCAFRN CC[C@@H](C)C(NC(=O)[C@H](C)[NH3+])C(=O)[O-] ZINC000069486215 574415693 /nfs/dbraw/zinc/41/56/93/574415693.db2.gz KKNSFNYPKNFVJM-RITPCOANSA-N 0 0 202.254 0.781 1 0 endogenous,in-vitro BCAFRN CC[C@H](C)[C@@H]([NH3+])C(=O)NC(C)C(=O)[O-] ZINC000100386959 574417727 /nfs/dbraw/zinc/41/77/27/574417727.db2.gz LIAIKPXYKFUKSD-CAHLUQPWSA-N 0 0 202.254 0.781 1 0 endogenous,in-vitro BCAFRN CC[C@@H](C)C(NC(=O)[C@H]([NH3+])[C@H](C)O)C(=O)[O-] ZINC000100388237 574418225 /nfs/dbraw/zinc/41/82/25/574418225.db2.gz IRSAEHXOPPXTPF-DSYKOEDSSA-N 0 0 232.280 0.142 1 0 endogenous,in-vitro BCAFRN CCC(CC)C(=O)N1C[C@H]([NH3+])[C@H](C(=O)[O-])C1 ZINC000028224462 168335793 /nfs/dbraw/zinc/33/57/93/168335793.db2.gz QUNRCMDAJDSMHO-BDAKNGLRSA-N 0 0 228.292 0.293 1 0 BCAFRN CO[C@@H]1C[C@](C)(O)[C@H]2[C@H]1C[C@@H](OC)O[C@@H]2OC ZINC000085530868 290754781 /nfs/dbraw/zinc/75/47/81/290754781.db2.gz AFKZZDROSIVIDQ-XFVKVHEMSA-N 0 0 246.303 0.754 1 0 biogenic,in-vitro BCAFRN Cc1c(Br)c(=O)[nH]c2ccccc12 ZINC000039143196 347180900 /nfs/dbraw/zinc/18/09/00/347180900.db2.gz SYEJBJJLDABACI-SECBINFHSA-N 0 0 238.084 0.781 2 0 BCAFRN IC1=c2cnccc2=NC1 ZINC000067175974 347249382 /nfs/dbraw/zinc/24/93/82/347249382.db2.gz OFVMEAFGOSPPPR-UHFFFAOYSA-N 0 0 244.035 0.258 2 0 BCAFRN CC(C)(O)[C@H]1CN(c2ccccc2)NC1=O ZINC000013821610 187415576 /nfs/dbraw/zinc/41/55/76/187415576.db2.gz ZXGGHEPDTMHLPM-JTQLQIEISA-N 0 0 220.272 0.925 1 0 BCAFRN Cc1nc2[nH]c(=O)[nH]c2cc1-c1cc[n+]([O-])cc1 ZINC000013733730 180059925 /nfs/dbraw/zinc/05/99/25/180059925.db2.gz JAAZHNZBPONGNY-UHFFFAOYSA-N 0 0 242.238 0.860 1 0 BCAFRN Cc1nc2c(ncnc2N)n1[C@H]1CC[C@H](CO)O1 ZINC000026742671 180065540 /nfs/dbraw/zinc/06/55/40/180065540.db2.gz LIAOFCWIQKHVLG-HTQZYQBOSA-N 0 0 249.274 0.387 1 0 BCAFRN Cc1nc2c(ncnc2N)n1[C@@H]1CC[C@@H](CO)O1 ZINC000026742656 180066088 /nfs/dbraw/zinc/06/60/88/180066088.db2.gz LIAOFCWIQKHVLG-YUMQZZPRSA-N 0 0 249.274 0.387 1 0 BCAFRN Cc1nc2c([nH]1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N21 ZINC000028222965 180068894 /nfs/dbraw/zinc/06/88/94/180068894.db2.gz ARPIRHYHUOOCNG-SFYZADRCSA-N 0 0 245.286 0.901 1 0 BCAFRN Cc1nn(C)c2c1NC[C@@H]1CCCN1C2=O ZINC000026503912 180361894 /nfs/dbraw/zinc/36/18/94/180361894.db2.gz NXFVLROQFWEKOA-QMMMGPOBSA-N 0 0 220.276 0.759 1 0 BCAFRN Cn1c(=O)cc(N2CCc3ccccc32)[nH]c1=O ZINC000004033786 180610922 /nfs/dbraw/zinc/61/09/22/180610922.db2.gz AWUCBXRQKDGEAR-UHFFFAOYSA-N 0 0 243.266 0.768 3 0 BCAFRN CCCCCCSC[C@H]1NC(=O)[C@H](O)[C@@H]1O ZINC000072113114 168672827 /nfs/dbraw/zinc/67/28/27/168672827.db2.gz SVJFDJTWUKPLLN-OPRDCNLKSA-N 0 0 247.360 0.520 1 0 BCAFRN CC(=O)OC/C(C)=C1/CN(C(C)=O)C1=O ZINC000026378190 187763893 /nfs/dbraw/zinc/76/38/93/187763893.db2.gz DNNGUVDMGMSEDB-TWGQIWQCSA-N 0 0 211.217 0.255 1 0 BCAFRN CCOC(=O)/C=C/c1cc(=O)c(O)co1 ZINC000040934305 187775044 /nfs/dbraw/zinc/77/50/44/187775044.db2.gz VZBKDVHDPQUMLH-ONEGZZNKSA-N 0 0 210.185 0.922 1 0 BCAFRN CC(=O)OCC[NH2+][C@H]1CCCc2o[n-]c(=O)c21 ZINC000013803360 188105818 /nfs/dbraw/zinc/10/58/18/188105818.db2.gz YQMGUDBTCMLBJG-QMMMGPOBSA-N 0 0 240.259 0.498 1 0 BCAFRN CC(=O)CC[C@@H](C)O[C@@H]1O[C@H](C)[C@H](O)C[C@@H]1O ZINC000036386593 188468523 /nfs/dbraw/zinc/46/85/23/188468523.db2.gz KDIFLHQRDPSWHT-PZWNZHSQSA-N 0 0 246.303 0.617 3 0 BCAFRN Nc1nc(O)cn1C(=O)OCc1ccccc1 ZINC000029546303 181338540 /nfs/dbraw/zinc/33/85/40/181338540.db2.gz SCVMCFNJVXZGKM-UHFFFAOYSA-N 0 0 233.227 0.480 1 0 BCAFRN CCN(C[C@H]1CCOC1)C(=C[N+](=O)[O-])NC ZINC000034515505 169899538 /nfs/dbraw/zinc/89/95/38/169899538.db2.gz PUSVVOZJZNYOPO-YIXGCBLDSA-N 0 0 229.280 0.640 1 0 BCAFRN O=C([O-])c1cccc(CC[C@@H]2C[NH2+]CCN2)c1 ZINC000139728690 368346732 /nfs/dbraw/zinc/34/67/32/368346732.db2.gz ASGMEFRTNQIYKS-GFCCVEGCSA-N 0 0 234.299 0.879 2 0 BCAFRN Nc1ccn([C@H]2C[C@@H](CO)C=C2F)c(=O)n1 ZINC000013644702 181761545 /nfs/dbraw/zinc/76/15/45/181761545.db2.gz GWTRSVUDRSVUFO-XPUUQOCRSA-N 0 0 225.223 0.232 1 0 BCAFRN Nc1n[nH]c(N)c1Cc1ccc2c(c1)OCO2 ZINC000029322062 181773811 /nfs/dbraw/zinc/77/38/11/181773811.db2.gz HIZRLSVFOGIWPQ-UHFFFAOYSA-N 0 0 232.243 0.894 1 0 BCAFRN O=C1NC(N2CCOCC2)=N/C1=C\c1ccco1 ZINC000001649765 182794880 /nfs/dbraw/zinc/79/48/80/182794880.db2.gz GIRLTLLUUVVRRH-NTMALXAHSA-N 0 0 247.254 0.439 1 0 BCAFRN O=C1NC[C@H](O)Cc2c3ccccc3[nH]c21 ZINC000169352579 182815089 /nfs/dbraw/zinc/81/50/89/182815089.db2.gz OBPWMSCSASUBQW-SSDOTTSWSA-N 0 0 216.240 0.815 1 0 BCAFRN O=c1[nH]c(NCc2cccnc2)nc2[nH]cnc21 ZINC000005542668 182971324 /nfs/dbraw/zinc/97/13/24/182971324.db2.gz PPURMUWHHQALEI-UHFFFAOYSA-N 0 0 242.242 0.653 1 0 BCAFRN OC[C@H]1CCCC2(CCC[C@@H](CO)O2)O1 ZINC000026167080 183116724 /nfs/dbraw/zinc/11/67/24/183116724.db2.gz PXKFLKCUAWOFSE-ZACCUICWSA-N 0 0 216.277 0.806 1 0 BCAFRN OC[C@H]1OC(c2ccccc2)O[C@H]1CO ZINC000014766573 183130821 /nfs/dbraw/zinc/13/08/21/183130821.db2.gz AEJRVTSEJAYBNR-ZACCUICWSA-N 0 0 210.229 0.454 1 0 BCAFRN OC[C@H]1CCCC2(CCC[C@H](CO)O2)O1 ZINC000026167087 183147173 /nfs/dbraw/zinc/14/71/73/183147173.db2.gz PXKFLKCUAWOFSE-DIOIDXFWSA-N 0 0 216.277 0.806 1 0 BCAFRN CCC[C@H]1Nc2ccncc2S(=O)(=O)N1 ZINC000013555605 169540121 /nfs/dbraw/zinc/54/01/21/169540121.db2.gz MMPUUQGTQPNUGT-VIFPVBQESA-N 0 0 227.289 0.912 1 0 BCAFRN CC(=O)[C@@](C)(O)[C@](C)(O)Br ZINC000086864458 385057273 /nfs/dbraw/zinc/05/72/73/385057273.db2.gz YQLYMQFCFXDIHW-RITPCOANSA-N 0 0 211.055 0.430 2 0 BCAFRN CCN1CN(C)S(=O)(=O)c2ncc(C)cc21 ZINC000040976109 132348966 /nfs/dbraw/zinc/34/89/66/132348966.db2.gz ICQYUSRIIXOHAV-UHFFFAOYSA-N 0 0 241.316 0.808 1 0 BCAFRN O=C1CCCN(c2cccc(CO)c2)N1 ZINC000000180064 132313099 /nfs/dbraw/zinc/31/30/99/132313099.db2.gz KCBUCYYXXMGMAH-UHFFFAOYSA-N 0 0 206.245 0.810 1 0 BCAFRN Cc1ccc2c(c1)S(=O)(=O)NCN2C ZINC000028656101 132334240 /nfs/dbraw/zinc/33/42/40/132334240.db2.gz ZHFVESDBKCGUIB-UHFFFAOYSA-N 0 0 212.274 0.681 1 0 BCAFRN NC(=O)c1ccc(N[C@@H]2CC[C@@H](O)C2)nc1 ZINC000348228664 136060177 /nfs/dbraw/zinc/06/01/77/136060177.db2.gz PLJXPUZSPCVRPI-RKDXNWHRSA-N 0 0 221.260 0.506 1 0 in-vitro BCAFRN CC(C)N1CNc2ccncc2S1(=O)=O ZINC000013555647 167027076 /nfs/dbraw/zinc/02/70/76/167027076.db2.gz INLHMXTXGDWPNG-UHFFFAOYSA-N 0 0 227.289 0.864 1 0 BCAFRN CC1(C)[C@H](CCO)C[C@@H]1n1ccc(=O)[nH]c1=O ZINC000001861967 168004710 /nfs/dbraw/zinc/00/47/10/168004710.db2.gz VGTUOOXWIVLHSR-BDAKNGLRSA-N 0 0 238.287 0.506 1 0 BCAFRN CC1=C[C@]2(C)O[C@H]3C(=O)N(C)C(=O)[C@H]3[C@H]2N=C1 ZINC000195133393 168132390 /nfs/dbraw/zinc/13/23/90/168132390.db2.gz WONHXFFEUTVEGY-HNBLOZHYSA-N 0 0 234.255 0.158 1 0 BCAFRN CCC(=O)NCCn1ccc(=O)c(O)c1C ZINC000013651600 168230129 /nfs/dbraw/zinc/23/01/29/168230129.db2.gz VYRPIGKIXKGWQD-UHFFFAOYSA-N 0 0 224.260 0.389 1 0 BCAFRN CCN(C[C@@H]1CCOC1)C(=C[N+](=O)[O-])NC ZINC000034515504 169887591 /nfs/dbraw/zinc/88/75/91/169887591.db2.gz PUSVVOZJZNYOPO-HZAKCSEPSA-N 0 0 229.280 0.640 1 0 BCAFRN CCN1CCc2c1n1ncnc1nc2C ZINC000028012489 170024246 /nfs/dbraw/zinc/02/42/46/170024246.db2.gz MULOLJWDBUAEFI-UHFFFAOYSA-N 0 0 203.249 0.815 1 0 BCAFRN CCOC(=O)/C=C/n1cnc2c1ncnc2N ZINC000028109803 170183325 /nfs/dbraw/zinc/18/33/25/170183325.db2.gz ZDNFGNTVMIFLEG-ONEGZZNKSA-N 0 0 233.231 0.442 1 0 BCAFRN CCOC(=O)C(C(=O)OCC)n1ccnc1 ZINC000029411289 170185677 /nfs/dbraw/zinc/18/56/77/170185677.db2.gz KOUPTMJUMXNUNQ-UHFFFAOYSA-N 0 0 226.232 0.550 1 0 BCAFRN CCOC(=O)C1=c2c(ccc(F)c2F)=N[C@H]1C ZINC000038536689 170192254 /nfs/dbraw/zinc/19/22/54/170192254.db2.gz OVZCDMBHWBRHAJ-LURJTMIESA-N 0 0 239.221 0.700 2 0 BCAFRN CCOC(=O)C1C2C1C1C(C(=O)OCC)C21 ZINC000001659569 170192458 /nfs/dbraw/zinc/19/24/58/170192458.db2.gz GPNXEVNTZANIMK-UHFFFAOYSA-N 0 0 224.256 0.851 1 0 BCAFRN CCOC(=O)[C@@]1(C(F)(F)F)N=C(NC)O1 ZINC000002482757 170262747 /nfs/dbraw/zinc/26/27/47/170262747.db2.gz FOCZKBWSSQNRCZ-ZCFIWIBFSA-N 0 0 226.154 0.414 1 0 BCAFRN CCOC(=O)[C@H]1[C@@H](CC)NC(=S)N[C@@]1(C)O ZINC000013572821 170282973 /nfs/dbraw/zinc/28/29/73/170282973.db2.gz DBAGEBFGKIAXIJ-XSSZXYGBSA-N 0 0 246.332 0.131 1 0 BCAFRN CN(C)C(=O)c1ccc2c(c1)C(=O)C(=O)N2C ZINC000003590609 172390885 /nfs/dbraw/zinc/39/08/85/172390885.db2.gz KHDHIFIZCUGHBQ-UHFFFAOYSA-N 0 0 232.239 0.548 1 0 BCAFRN CN1CNC(=O)N[C@H](Cc2ccccc2)C1=O ZINC000035070561 173180129 /nfs/dbraw/zinc/18/01/29/173180129.db2.gz XLZWRUMLTNSITN-SNVBAGLBSA-N 0 0 233.271 0.326 1 0 BCAFRN CN1C[C@@H](C(=O)Nc2ccccc2)C(=O)C1=O ZINC000139040804 173181642 /nfs/dbraw/zinc/18/16/42/173181642.db2.gz MEQLDFCXXXEMJY-SECBINFHSA-N 0 0 232.239 0.282 1 0 BCAFRN CNC(=O)C1=C(C)NC(=O)N[C@H]1c1ccncc1 ZINC000045302426 173222713 /nfs/dbraw/zinc/22/27/13/173222713.db2.gz YXOCDTACUVQZFA-JTQLQIEISA-N 0 0 246.270 0.456 1 0 BCAFRN CNC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccncc1 ZINC000045302427 173222973 /nfs/dbraw/zinc/22/29/73/173222973.db2.gz YXOCDTACUVQZFA-SNVBAGLBSA-N 0 0 246.270 0.456 1 0 BCAFRN COCCNc1cc(-c2nc(N)n[nH]2)ccn1 ZINC000029393465 174341228 /nfs/dbraw/zinc/34/12/28/174341228.db2.gz MXNXMBPQGYOJBJ-UHFFFAOYSA-N 0 0 234.263 0.507 1 0 BCAFRN COCCOC(=O)/C=C/c1cc(=O)c(O)co1 ZINC000040833861 174342690 /nfs/dbraw/zinc/34/26/90/174342690.db2.gz WYQCETVWZSXAHG-NSCUHMNNSA-N 0 0 240.211 0.548 1 0 BCAFRN COc1cc2[nH]c(=O)c(=O)[nH]c2c(O)c1OC ZINC000100789623 175028317 /nfs/dbraw/zinc/02/83/17/175028317.db2.gz MWRWKWKTMAFBCU-UHFFFAOYSA-N 0 0 238.199 0.764 1 0 BCAFRN COc1ccc([C@](C)(O)CN(C)N)cc1 ZINC000064499070 175199788 /nfs/dbraw/zinc/19/97/88/175199788.db2.gz NQHNXPQVCNUHIY-LLVKDONJSA-N 0 0 210.277 0.708 1 0 BCAFRN COc1nc(=O)n([C@H]2C=C[C@H](CO)O2)cc1C ZINC000026947525 175388561 /nfs/dbraw/zinc/38/85/61/175388561.db2.gz HVGFZXHXFFJSCJ-RKDXNWHRSA-N 0 0 238.243 0.006 1 0 BCAFRN COc1nn2nnnc2c2ccccc21 ZINC000020178189 175416920 /nfs/dbraw/zinc/41/69/20/175416920.db2.gz MBTAYFPTVTULNV-UHFFFAOYSA-N 0 0 201.189 0.681 1 0 BCAFRN C[C@@H]1CC=NN1c1ccncc1S(N)(=O)=O ZINC000049853497 176061525 /nfs/dbraw/zinc/06/15/25/176061525.db2.gz LMKCKKHGIIIBOX-SSDOTTSWSA-N 0 0 240.288 0.313 1 0 in-vivo BCAFRN C[C@@H]1CCC[C@]2(O1)O[C@H](CCO)C[C@H](O)[C@H]2O ZINC000015962568 176152724 /nfs/dbraw/zinc/15/27/24/176152724.db2.gz ZNKRNBMMTYREOQ-ZIQFBCGOSA-N 0 0 246.303 0.165 3 0 BCAFRN C[C@@H]1C[C@H](CN2CCCNC2=C[N+](=O)[O-])CO1 ZINC000103291994 176413274 /nfs/dbraw/zinc/41/32/74/176413274.db2.gz OTRBCIZNKLIWFO-NLGIKVKISA-N 0 0 241.291 0.782 1 0 BCAFRN Cc1c([O-])[n+]2ccsc2n(CC2CC2)c1=O ZINC000028263222 177058428 /nfs/dbraw/zinc/05/84/28/177058428.db2.gz YLZGROFWBKUCRW-ZETCQYMHSA-N 0 0 237.304 0.988 1 0 BCAFRN CC(=O)[C@@]1(O)c2ccccc2C=C[C@H]1O ZINC000086862272 322962986 /nfs/dbraw/zinc/96/29/86/322962986.db2.gz LHWGUIJGRXTICY-VXGBXAGGSA-N 0 0 204.225 0.851 2 0 BCAFRN CC(=O)[C@]1(O)c2ccccc2C=C[C@H]1O ZINC000086862270 322963030 /nfs/dbraw/zinc/96/30/30/322963030.db2.gz LHWGUIJGRXTICY-NEPJUHHUSA-N 0 0 204.225 0.851 2 0 BCAFRN CC(C)N1CN(C)S(=O)(=O)c2cnccc21 ZINC000013555643 535253995 /nfs/dbraw/zinc/25/39/95/535253995.db2.gz MGXBYAZYYPDHTJ-UHFFFAOYSA-N 0 0 241.316 0.888 1 0 BCAFRN COC(=O)C1=CO[C@H]2O[C@H]3C[C@@H]1[C@@H]2[C@H](C)O3 ZINC000070454574 560048172 /nfs/dbraw/zinc/04/81/72/560048172.db2.gz QGBCGMGBGAHJIT-VBUIRBCSSA-N 0 0 226.228 0.797 1 0 biogenic,in-vitro BCAFRN CC[C@H]1CC[C@@]2(C[C@@H](O)[C@@H](CO)CO2)OC1 ZINC000014719713 560100081 /nfs/dbraw/zinc/10/00/81/560100081.db2.gz VDWRKBZMQNPUOB-NNYUYHANSA-N 0 0 230.304 0.909 1 0 endogenous,in-man BCAFRN CCC[C@H]1C(=O)N[C@@]2([C@@H](O)C(C)C)C(=O)O[C@@H]12 ZINC000003981931 560192947 /nfs/dbraw/zinc/19/29/47/560192947.db2.gz KMXHEXRPYSXLRN-JDVQERKKSA-N 0 0 241.287 0.214 1 0 in-vitro BCAFRN COc1ccc([C@@H](O)[C@@H](O)CO)cc1OC ZINC000015112963 560228374 /nfs/dbraw/zinc/22/83/74/560228374.db2.gz NHELEQGRSPWRNT-GZMMTYOYSA-N 0 0 228.244 0.090 1 0 in-vitro BCAFRN C[C@@H]([NH3+])C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100385831 571803377 /nfs/dbraw/zinc/80/33/77/571803377.db2.gz PSJROFVYGMIALZ-MRVPVSSYSA-N 0 0 236.271 0.978 1 0 endogenous,in-vitro BCAFRN CC[C@H](C)C(NC(=O)[C@H]([NH3+])[C@@H](C)O)C(=O)[O-] ZINC000100388233 574418213 /nfs/dbraw/zinc/41/82/13/574418213.db2.gz IRSAEHXOPPXTPF-RRKCRQDMSA-N 0 0 232.280 0.142 1 0 endogenous,in-vitro BCAFRN CSCC[C@@H]([NH3+])C(=O)N1CCCC1C(=O)[O-] ZINC000069487585 574416097 /nfs/dbraw/zinc/41/60/97/574416097.db2.gz UYOBMDFRFXAYFR-SSDOTTSWSA-N 0 0 246.332 0.974 1 0 endogenous,in-vitro BCAFRN CSCCC(NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-] ZINC000100387893 574418089 /nfs/dbraw/zinc/41/80/89/574418089.db2.gz UAVLILNHRZDDRP-ZETCQYMHSA-N 0 0 246.332 0.893 1 0 endogenous,in-vitro BCAFRN CC[C@H](C)C(NC(=O)[C@@H]([NH3+])[C@H](C)O)C(=O)[O-] ZINC000100388260 574418189 /nfs/dbraw/zinc/41/81/89/574418189.db2.gz IRSAEHXOPPXTPF-ACZMJKKPSA-N 0 0 232.280 0.142 1 0 endogenous,in-vitro BCAFRN CC(C)CC(NC(=O)[C@H]([NH3+])[C@H](C)O)C(=O)[O-] ZINC000100388271 574418205 /nfs/dbraw/zinc/41/82/05/574418205.db2.gz AGRCTOLMFYQEKP-POYBYMJQSA-N 0 0 232.280 0.142 1 0 endogenous,in-vitro BCAFRN