smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc2ncc([N-]S(C)(=O)=O)cn2n1 ZINC000206738997 178303279 /nfs/dbraw/zinc/30/32/79/178303279.db2.gz MGYOYIYWDRTHQJ-UHFFFAOYSA-N -1 3 226.261 0.409 50 0 BCAAHM Cc1ccc2c(c1)nnc1n[n-]c(=O)n12 ZINC000000133547 342676402 /nfs/dbraw/zinc/67/64/02/342676402.db2.gz LIMVDEOVADSQPB-UHFFFAOYSA-N -1 3 201.189 0.274 50 0 BCAAHM O=c1[n-]c(=O)c(NCc2ccccc2)c[nH]1 ZINC000000163917 342678777 /nfs/dbraw/zinc/67/87/77/342678777.db2.gz PBRBBWKUUQNONR-UHFFFAOYSA-N -1 3 217.228 0.675 50 0 BCAAHM CN(C)c1ccc2c(c1)c(=O)[n-][nH]c2=O ZINC000000168837 342678916 /nfs/dbraw/zinc/67/89/16/342678916.db2.gz YUHXSGIOAZZWRU-UHFFFAOYSA-N -1 3 205.217 0.695 50 0 BCAAHM N[C@H](CC(=O)OCc1ccccc1)C(=O)[O-] ZINC000000402733 342686702 /nfs/dbraw/zinc/68/67/02/342686702.db2.gz VGALFAWDSNRXJK-SECBINFHSA-N -1 3 223.228 0.532 50 0 BCAAHM C[C@@]1(c2ccc(O)cc2)NC(=O)[N-]C1=O ZINC000004006325 342740701 /nfs/dbraw/zinc/74/07/01/342740701.db2.gz AZPQSNJXATVULS-JTQLQIEISA-N -1 3 206.201 0.447 50 0 BCAAHM CC(C)(C)OC(=O)N1CCC[C@](N)(C(=O)[O-])C1 ZINC000002511732 342721810 /nfs/dbraw/zinc/72/18/10/342721810.db2.gz OSYGMOYBKKZJES-LLVKDONJSA-N -1 3 244.291 0.799 50 0 BCAAHM O=c1[n-]cnc2c1ncn2C[C@H]1CCCO1 ZINC000012394994 342850964 /nfs/dbraw/zinc/85/09/64/342850964.db2.gz DRZPRWPMLWBWPG-SSDOTTSWSA-N -1 3 220.232 0.299 50 0 BCAAHM Cn1cc(CN2CCC(C(=O)[O-])CC2)cn1 ZINC000012397714 342851326 /nfs/dbraw/zinc/85/13/26/342851326.db2.gz CEUZEMSHMFHESR-UHFFFAOYSA-N -1 3 223.276 0.717 50 0 BCAAHM N[C@H](C(=O)[O-])c1cccc2nsnc21 ZINC000012954391 342861870 /nfs/dbraw/zinc/86/18/70/342861870.db2.gz AFHXUEHJBVLMSO-LURJTMIESA-N -1 3 209.230 0.776 50 0 BCAAHM COc1c(N)cc(-c2nnn[n-]2)cc1N ZINC000014987535 342890415 /nfs/dbraw/zinc/89/04/15/342890415.db2.gz DWUFZHBWQWXVCN-UHFFFAOYSA-N -1 3 206.209 0.040 50 0 BCAAHM COc1c(N)cc(-c2nn[n-]n2)cc1N ZINC000014987535 342890416 /nfs/dbraw/zinc/89/04/16/342890416.db2.gz DWUFZHBWQWXVCN-UHFFFAOYSA-N -1 3 206.209 0.040 50 0 BCAAHM COc1ccc(Cc2nnn[n-]2)cc1F ZINC000036928418 343328001 /nfs/dbraw/zinc/32/80/01/343328001.db2.gz CFQSXASUIQNGGH-UHFFFAOYSA-N -1 3 208.196 0.938 50 0 BCAAHM COc1ccc(Cc2nn[n-]n2)cc1F ZINC000036928418 343328002 /nfs/dbraw/zinc/32/80/02/343328002.db2.gz CFQSXASUIQNGGH-UHFFFAOYSA-N -1 3 208.196 0.938 50 0 BCAAHM COC(=O)Cc1cc(=O)[n-]c(C2CC2)n1 ZINC000040457338 343404715 /nfs/dbraw/zinc/40/47/15/343404715.db2.gz WSZJTIRYVQSTRK-UHFFFAOYSA-N -1 3 208.217 0.363 50 0 BCAAHM N[C@H](Cn1ccc(C(F)(F)F)n1)C(=O)[O-] ZINC000045460053 343530225 /nfs/dbraw/zinc/53/02/25/343530225.db2.gz WBVYTNJJLHGUTG-SCSAIBSYSA-N -1 3 223.154 0.314 50 0 BCAAHM CC[C@H]1C[N-]S(=O)(=O)c2cccnc2O1 ZINC000396141286 344615998 /nfs/dbraw/zinc/61/59/98/344615998.db2.gz LPDWWKROALOPNU-ZETCQYMHSA-N -1 3 228.273 0.531 50 0 BCAAHM C[C@@]12CCCN1C[C@H](c1nn[n-]n1)OC2 ZINC000408494421 345377725 /nfs/dbraw/zinc/37/77/25/345377725.db2.gz MOUHKDWFGALGHN-APPZFPTMSA-N -1 3 209.253 0.126 50 0 BCAAHM C[C@@]12CCCN1C[C@H](c1nnn[n-]1)OC2 ZINC000408494421 345377727 /nfs/dbraw/zinc/37/77/27/345377727.db2.gz MOUHKDWFGALGHN-APPZFPTMSA-N -1 3 209.253 0.126 50 0 BCAAHM CC(C)CC(=O)Nc1c[nH]c(=O)[n-]c1=O ZINC000002875700 346534143 /nfs/dbraw/zinc/53/41/43/346534143.db2.gz UDVXEZLFEHXKGM-UHFFFAOYSA-N -1 3 211.221 0.048 50 0 BCAAHM CC(C)(C)C(=O)NCSC[C@H](N)C(=O)[O-] ZINC000003121664 346556264 /nfs/dbraw/zinc/55/62/64/346556264.db2.gz AEYVVTSNUSEDPZ-LURJTMIESA-N -1 3 234.321 0.251 50 0 BCAAHM Cc1cccc([C@H]2[N-]S(=O)(=O)N=C2N)c1 ZINC000008828690 179204741 /nfs/dbraw/zinc/20/47/41/179204741.db2.gz KNTXPVGKGICEQH-MRVPVSSYSA-N -1 3 225.273 0.241 50 0 BCAAHM Cc1nn(CCc2nnn[n-]2)c(C)c1Cl ZINC000002534806 180388628 /nfs/dbraw/zinc/38/86/28/180388628.db2.gz NXVJJURZKZSPDJ-UHFFFAOYSA-N -1 3 226.671 0.909 50 0 BCAAHM Cc1nn(CCc2nn[n-]n2)c(C)c1Cl ZINC000002534806 180388630 /nfs/dbraw/zinc/38/86/30/180388630.db2.gz NXVJJURZKZSPDJ-UHFFFAOYSA-N -1 3 226.671 0.909 50 0 BCAAHM CC=CC=CC(=O)Nc1c[nH]c(=O)[n-]c1=O ZINC000005845550 351262479 /nfs/dbraw/zinc/26/24/79/351262479.db2.gz GTUQYQNDOROIPR-IAROGAJJSA-N -1 3 221.216 0.134 50 0 BCAAHM CC(C)C[C@@H](N)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000004556773 187585740 /nfs/dbraw/zinc/58/57/40/187585740.db2.gz VTJUNIYRYIAIHF-RKDXNWHRSA-N -1 3 228.292 0.435 50 0 endogenous,in-man BCAAHM Cc1ccnc(NC(=O)c2nnc[n-]2)c1 ZINC000005926974 188337239 /nfs/dbraw/zinc/33/72/39/188337239.db2.gz FJBJLEBJRAUNGS-UHFFFAOYSA-N -1 3 203.205 0.760 50 0 BCAAHM Cc1ccnc(NC(=O)c2nc[n-]n2)c1 ZINC000005926974 188337240 /nfs/dbraw/zinc/33/72/40/188337240.db2.gz FJBJLEBJRAUNGS-UHFFFAOYSA-N -1 3 203.205 0.760 50 0 BCAAHM CCN1CCN(CC(C)(C)C(=O)[O-])CC1 ZINC000019822330 354253813 /nfs/dbraw/zinc/25/38/13/354253813.db2.gz WWPRACPYDGDMEJ-UHFFFAOYSA-N -1 3 214.309 0.735 50 0 BCAAHM COc1ccc(S(N)(=O)=O)cc1[O-] ZINC000199054250 538472520 /nfs/dbraw/zinc/47/25/20/538472520.db2.gz OSAIAKVTJXISFA-UHFFFAOYSA-N -1 3 203.219 0.048 50 0 BCAAHM NC(=O)c1nc(Br)c[n-]c1=O ZINC000033961890 181312911 /nfs/dbraw/zinc/31/29/11/181312911.db2.gz KZBREXQQUFIWKD-UHFFFAOYSA-N -1 3 218.010 0.044 50 0 BCAAHM Cc1nccc(N2CCC[C@@H](c3nnn[n-]3)C2)n1 ZINC000170082085 361388589 /nfs/dbraw/zinc/38/85/89/361388589.db2.gz RMFCJVJRIAHMRF-SECBINFHSA-N -1 3 245.290 0.682 50 0 BCAAHM Cc1nccc(N2CCC[C@@H](c3nn[n-]n3)C2)n1 ZINC000170082085 361388592 /nfs/dbraw/zinc/38/85/92/361388592.db2.gz RMFCJVJRIAHMRF-SECBINFHSA-N -1 3 245.290 0.682 50 0 BCAAHM Cc1cccnc1C[C@H](C)NC(=O)c1c[n-]nn1 ZINC000584885064 369032619 /nfs/dbraw/zinc/03/26/19/369032619.db2.gz MJUFZDYLOMWHOK-VIFPVBQESA-N -1 3 245.286 0.869 50 0 BCAAHM Cc1cccnc1C[C@H](C)NC(=O)c1cnn[n-]1 ZINC000584885064 369032622 /nfs/dbraw/zinc/03/26/22/369032622.db2.gz MJUFZDYLOMWHOK-VIFPVBQESA-N -1 3 245.286 0.869 50 0 BCAAHM Cc1cccnc1C[C@H](C)NC(=O)c1cn[n-]n1 ZINC000584885064 369032628 /nfs/dbraw/zinc/03/26/28/369032628.db2.gz MJUFZDYLOMWHOK-VIFPVBQESA-N -1 3 245.286 0.869 50 0 BCAAHM O=C(Cc1ccc([O-])c(F)c1)N1CC(O)C1 ZINC000334757111 182036998 /nfs/dbraw/zinc/03/69/98/182036998.db2.gz RNUYBBQKMXBWGY-UHFFFAOYSA-N -1 3 225.219 0.277 50 0 BCAAHM O=C(Nc1cc(=O)nc2nc[n-]n21)c1ccco1 ZINC000009318695 182346415 /nfs/dbraw/zinc/34/64/15/182346415.db2.gz DITGEVSMVKPCPJ-UHFFFAOYSA-N -1 3 245.198 0.263 50 0 BCAAHM O=C(Nc1ccc2c(c1)OCO2)c1nc[n-]n1 ZINC000016431312 182365957 /nfs/dbraw/zinc/36/59/57/182365957.db2.gz XEKUCBUQIZOFNP-UHFFFAOYSA-N -1 3 232.199 0.786 50 0 BCAAHM O=C(Nc1ccccc1)c1cc(=O)[n-]c(=O)[nH]1 ZINC000008268096 182377189 /nfs/dbraw/zinc/37/71/89/182377189.db2.gz UHANLRSVTVTMHT-UHFFFAOYSA-N -1 3 231.211 0.316 50 0 BCAAHM O=c1[nH][nH]c(=S)n1-c1ccccc1[O-] ZINC000005731335 183300566 /nfs/dbraw/zinc/30/05/66/183300566.db2.gz ZATUWIVMZMAPTI-UHFFFAOYSA-N -1 3 209.230 0.967 50 0 BCAAHM CCCN1CCC[C@H]1C(=O)N(C)[C@H](C)C(=O)[O-] ZINC000299751286 169197902 /nfs/dbraw/zinc/19/79/02/169197902.db2.gz QEEWFHNWBWTOLU-ZJUUUORDSA-N -1 3 242.319 0.792 50 0 BCAAHM CCCNC(=O)c1c([O-])nc2ccccn2c1=O ZINC000009830191 169250131 /nfs/dbraw/zinc/25/01/31/169250131.db2.gz QPDWVLFBLSGQRB-UHFFFAOYSA-N -1 3 247.254 0.540 50 0 BCAAHM O=C1[N-]c2ncc(Br)cc2C1=O ZINC000066327921 383856994 /nfs/dbraw/zinc/85/69/94/383856994.db2.gz RAIHKZDTYPKUHB-UHFFFAOYSA-N -1 3 227.017 0.979 50 0 BCAAHM CS(=O)(=O)c1ccc([C@H](N)C(=O)[O-])cc1 ZINC000002582461 383978822 /nfs/dbraw/zinc/97/88/22/383978822.db2.gz MTKBMHQFETUUPW-QMMMGPOBSA-N -1 3 229.257 0.175 50 0 BCAAHM N[C@@]1(C(=O)[O-])CCN(Cc2ccncc2F)C1 ZINC000067975014 383966392 /nfs/dbraw/zinc/96/63/92/383966392.db2.gz HKZVMODKRWEETF-NSHDSACASA-N -1 3 239.250 0.209 50 0 BCAAHM CS(=O)(=O)[N-]c1nc2ccccc2[nH]1 ZINC000003850501 384032219 /nfs/dbraw/zinc/03/22/19/384032219.db2.gz GCKJDOCWFXONGE-UHFFFAOYSA-N -1 3 211.246 0.934 50 0 BCAAHM O=C([O-])CCC(=O)NCCN1CCCC1 ZINC000004679971 384075833 /nfs/dbraw/zinc/07/58/33/384075833.db2.gz ATLQMCHHNDTARF-UHFFFAOYSA-N -1 3 214.265 0.063 50 0 BCAAHM C[N-]S(=O)(=O)c1cccnc1Cl ZINC000006626015 384160359 /nfs/dbraw/zinc/16/03/59/384160359.db2.gz TXPOXFGONQEPTH-UHFFFAOYSA-N -1 3 206.654 0.643 50 0 BCAAHM COC(=O)c1ccc(NC(=N)NC#N)cc1[O-] ZINC000006792932 384167109 /nfs/dbraw/zinc/16/71/09/384167109.db2.gz KMYHMXPQYJGJTE-UHFFFAOYSA-N -1 3 234.215 0.596 50 0 BCAAHM Cc1ccc(O)c(Nc2cnnc(=O)[n-]2)c1 ZINC000011991513 384307346 /nfs/dbraw/zinc/30/73/46/384307346.db2.gz LHKRMZCSPPCARD-UHFFFAOYSA-N -1 3 218.216 0.923 50 0 BCAAHM COC(=O)c1ccc2c(c1)[N-]C(=O)C2=O ZINC000044682265 384351761 /nfs/dbraw/zinc/35/17/61/384351761.db2.gz WUSOZUAKIZDOTD-UHFFFAOYSA-N -1 3 205.169 0.608 50 0 BCAAHM CCCc1c(N)nc(C(C)(C)N)[n-]c1=O ZINC000071859348 384387217 /nfs/dbraw/zinc/38/72/17/384387217.db2.gz ZJIIXLHUUSHVTL-UHFFFAOYSA-N -1 3 210.281 0.498 50 0 BCAAHM CCn1cnc(S(=O)(=O)[N-][C@@H](C)C2CC2)c1 ZINC000080712487 384728853 /nfs/dbraw/zinc/72/88/53/384728853.db2.gz LMNCZYCIBLLXBZ-QMMMGPOBSA-N -1 3 243.332 0.980 50 0 BCAAHM C[C@]1(c2cccc(N)c2)NC(=O)[N-]C1=O ZINC000032627924 385175357 /nfs/dbraw/zinc/17/53/57/385175357.db2.gz JJFIISOFQBYREX-SNVBAGLBSA-N -1 3 205.217 0.323 50 0 BCAAHM CC(C)(C)C(=O)NCCc1nc(N)cc(=O)[n-]1 ZINC000223147423 386078501 /nfs/dbraw/zinc/07/85/01/386078501.db2.gz XOVLVDKHIPYEAD-UHFFFAOYSA-N -1 3 238.291 0.469 50 0 BCAAHM Cc1ccc(C(=O)N[C@@H]2CCCNC2=O)c([O-])c1 ZINC000049497739 386710372 /nfs/dbraw/zinc/71/03/72/386710372.db2.gz BXJVDTFRPWYRKJ-SNVBAGLBSA-N -1 3 248.282 0.709 50 0 BCAAHM Cc1ccc(C)c([C@H](N)c2nn[n-]n2)c1 ZINC000049671159 386993676 /nfs/dbraw/zinc/99/36/76/386993676.db2.gz GMYOBOCTOTWMOT-VIFPVBQESA-N -1 3 203.249 0.865 50 0 BCAAHM Cc1ccc(C)c([C@H](N)c2nnn[n-]2)c1 ZINC000049671159 386993682 /nfs/dbraw/zinc/99/36/82/386993682.db2.gz GMYOBOCTOTWMOT-VIFPVBQESA-N -1 3 203.249 0.865 50 0 BCAAHM COc1ncccc1-c1cnn(-c2nn[n-]n2)c1 ZINC000426651986 387583948 /nfs/dbraw/zinc/58/39/48/387583948.db2.gz LMZILGITRAMPJV-UHFFFAOYSA-N -1 3 243.230 0.456 50 0 BCAAHM Cc1c[nH]c([C@@H](C)NC(=O)c2cncc(=O)[n-]2)n1 ZINC000426728295 387588540 /nfs/dbraw/zinc/58/85/40/387588540.db2.gz OVWDACXLQPYYJM-SSDOTTSWSA-N -1 3 247.258 0.292 50 0 BCAAHM Cc1nnc([N-]C(=O)c2cn(C)nn2)s1 ZINC000038489073 388405096 /nfs/dbraw/zinc/40/50/96/388405096.db2.gz SZQLCGRCGOZSNP-UHFFFAOYSA-N -1 3 224.249 0.227 50 0 BCAAHM Cn1nc(C(=O)Nc2ccccc2[O-])ccc1=O ZINC000057612466 388363817 /nfs/dbraw/zinc/36/38/17/388363817.db2.gz XCLPTOZPXUSSGU-UHFFFAOYSA-N -1 3 245.238 0.738 50 0 BCAAHM CC(C)(N)C(=O)Nc1ccc(C(=O)[O-])c(O)c1 ZINC000040924588 388428237 /nfs/dbraw/zinc/42/82/37/388428237.db2.gz NABBMVHYBYMJII-UHFFFAOYSA-N -1 3 238.243 0.766 50 0 BCAAHM CO[N-]C(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000095960948 388793244 /nfs/dbraw/zinc/79/32/44/388793244.db2.gz KFSYJLDXFTXUMM-MRVPVSSYSA-N -1 3 244.291 0.921 50 0 BCAAHM CS(=O)(=O)[N-]c1cnn([C@H]2CCOC2)c1 ZINC000096123243 388810845 /nfs/dbraw/zinc/81/08/45/388810845.db2.gz VOYVZTNKHTWNPC-QMMMGPOBSA-N -1 3 231.277 0.216 50 0 BCAAHM Cc1ccc([O-])c(C(=O)NC2=CCC(=O)N2)c1 ZINC000095465100 388775067 /nfs/dbraw/zinc/77/50/67/388775067.db2.gz FPSNNYKIQWSIHN-UHFFFAOYSA-N -1 3 232.239 0.792 50 0 BCAAHM COC(=O)c1c(=O)[n-]cnc1SC ZINC000096193732 388812823 /nfs/dbraw/zinc/81/28/23/388812823.db2.gz WIKDMKIHQQVKLT-UHFFFAOYSA-N -1 3 200.219 0.278 50 0 BCAAHM C[C@H]1C[C@H](C)CN(c2nc(N)cc(=O)[n-]2)C1 ZINC000020153823 132330170 /nfs/dbraw/zinc/33/01/70/132330170.db2.gz FHEWWKOORYLFNJ-YUMQZZPRSA-N -1 3 222.292 0.834 50 0 BCAAHM CC(C)OC(=O)CNc1n[n-]c(=S)[nH]c1=O ZINC000013570903 167159676 /nfs/dbraw/zinc/15/96/76/167159676.db2.gz AALJFFRFEBGHPM-UHFFFAOYSA-N -1 3 244.276 0.191 50 0 BCAAHM COC(=O)COC(=O)c1ccc([O-])cc1O ZINC000044867653 411141343 /nfs/dbraw/zinc/14/13/43/411141343.db2.gz ILTRRWYMJFKQNN-UHFFFAOYSA-N -1 3 226.184 0.428 50 0 BCAAHM O=C([N-]c1ncccc1O)c1cccc[n+]1[O-] ZINC000044948496 411142840 /nfs/dbraw/zinc/14/28/40/411142840.db2.gz FKHJNGRNBXYSGH-UHFFFAOYSA-N -1 3 231.211 0.673 50 0 BCAAHM O=C(Nc1ncccc1[O-])c1cccc[n+]1[O-] ZINC000044948496 411142841 /nfs/dbraw/zinc/14/28/41/411142841.db2.gz FKHJNGRNBXYSGH-UHFFFAOYSA-N -1 3 231.211 0.673 50 0 BCAAHM O=C(Nc1nnc(C(F)(F)F)[n-]1)c1cc[nH]n1 ZINC000048545348 411203246 /nfs/dbraw/zinc/20/32/46/411203246.db2.gz QZESCKRFJXUSTK-UHFFFAOYSA-N -1 3 246.152 0.799 50 0 BCAAHM O=C(Nc1nc(C(F)(F)F)n[n-]1)c1cc[nH]n1 ZINC000048545348 411203248 /nfs/dbraw/zinc/20/32/48/411203248.db2.gz QZESCKRFJXUSTK-UHFFFAOYSA-N -1 3 246.152 0.799 50 0 BCAAHM CC1=C[C@]([O-])(C(F)(F)F)N(C(N)=S)N1 ZINC000001004657 168133280 /nfs/dbraw/zinc/13/32/80/168133280.db2.gz UACDIZUBLQBJEZ-YFKPBYRVSA-N -1 3 227.211 0.563 50 0 BCAAHM Cc1[n-][nH]c(=O)c1NNc1ccccc1 ZINC000100493952 168136109 /nfs/dbraw/zinc/13/61/09/168136109.db2.gz YXWPBSNRPGIOKR-VIFPVBQESA-N -1 3 204.233 0.477 50 0 BCAAHM CCOC(=O)CNC(=O)c1ccccc1[O-] ZINC000005855577 170224594 /nfs/dbraw/zinc/22/45/94/170224594.db2.gz LNWOPEDZGMLKPA-UHFFFAOYSA-N -1 3 223.228 0.685 50 0 BCAAHM CCOC(=O)CNc1n[n-]c(=S)[nH]c1=O ZINC000001317708 170228089 /nfs/dbraw/zinc/22/80/89/170228089.db2.gz HWGPWPCTEJZCKJ-UHFFFAOYSA-N -1 3 230.249 0.215 50 0 BCAAHM CCOC(=O)Cc1c(C)[nH]c(=S)[n-]c1=O ZINC000008578701 170234742 /nfs/dbraw/zinc/23/47/42/170234742.db2.gz KCCXRGGLHCMCAX-UHFFFAOYSA-N -1 3 228.273 0.885 50 0 BCAAHM CCOC(=O)Cc1nc(-c2cccnc2)n[n-]1 ZINC000001235100 170236235 /nfs/dbraw/zinc/23/62/35/170236235.db2.gz JYEVIOYHVMLURW-UHFFFAOYSA-N -1 3 232.243 0.972 50 0 BCAAHM CCOC(=O)Cc1n[n-]c(-c2cccnc2)n1 ZINC000001235100 170236236 /nfs/dbraw/zinc/23/62/36/170236236.db2.gz JYEVIOYHVMLURW-UHFFFAOYSA-N -1 3 232.243 0.972 50 0 BCAAHM CCOC(=O)Cc1nnc(-c2cccnc2)[n-]1 ZINC000001235100 170236238 /nfs/dbraw/zinc/23/62/38/170236238.db2.gz JYEVIOYHVMLURW-UHFFFAOYSA-N -1 3 232.243 0.972 50 0 BCAAHM CCOC(=O)c1c2n(c([O-])cc1=O)CCC2 ZINC000006499526 170289543 /nfs/dbraw/zinc/28/95/43/170289543.db2.gz PGPRBTJKCLXCGO-UHFFFAOYSA-N -1 3 223.228 0.677 50 0 BCAAHM CCOC(=O)c1c2n(c(=O)cc1[O-])CCC2 ZINC000006499526 170289545 /nfs/dbraw/zinc/28/95/45/170289545.db2.gz 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225.273 0.241 50 0 BCAAHM CCC[C@H](N)C(=O)N[C@@H](C(=O)[O-])C(C)C ZINC000001572034 342787642 /nfs/dbraw/zinc/78/76/42/342787642.db2.gz JCNHXQGIGPMONN-JGVFFNPUSA-N -1 3 216.281 0.339 50 0 BCAAHM Cc1ccc(NC(=O)C[C@H]2NC(=O)[N-]C2=O)cc1 ZINC000002699276 342791529 /nfs/dbraw/zinc/79/15/29/342791529.db2.gz MGIFJVPKPKIFQR-SECBINFHSA-N -1 3 247.254 0.532 50 0 BCAAHM N[C@@H](C(=O)[O-])c1cccc2nsnc21 ZINC000012954386 342861847 /nfs/dbraw/zinc/86/18/47/342861847.db2.gz AFHXUEHJBVLMSO-ZCFIWIBFSA-N -1 3 209.230 0.776 50 0 BCAAHM CSCC[C@@H](N)C(=O)N[C@@H](C(=O)[O-])C(C)C ZINC000013549714 342867558 /nfs/dbraw/zinc/86/75/58/342867558.db2.gz BJFJQOMZCSHBMY-HTQZYQBOSA-N -1 3 248.348 0.292 50 0 endogenous,in-man BCAAHM O=C(Nc1ncccc1[O-])c1cnns1 ZINC000047816397 398315578 /nfs/dbraw/zinc/31/55/78/398315578.db2.gz ZMXRXWCINVJMCB-UHFFFAOYSA-N -1 3 222.229 0.891 50 0 BCAAHM O=C([N-]c1ncccc1O)c1cnns1 ZINC000047816397 398315582 /nfs/dbraw/zinc/31/55/82/398315582.db2.gz ZMXRXWCINVJMCB-UHFFFAOYSA-N -1 3 222.229 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c1ccc2c(c1)OC[C@@H](Cc1nnn[n-]1)O2 ZINC000095250625 345685296 /nfs/dbraw/zinc/68/52/96/345685296.db2.gz XHQVSPFDNGVAGH-SSDOTTSWSA-N -1 3 218.216 0.582 50 0 BCAAHM c1ccc2c(c1)OC[C@@H](Cc1nn[n-]n1)O2 ZINC000095250625 345685299 /nfs/dbraw/zinc/68/52/99/345685299.db2.gz XHQVSPFDNGVAGH-SSDOTTSWSA-N -1 3 218.216 0.582 50 0 BCAAHM CNC1(C(=O)[O-])CN(C(=O)OC(C)(C)C)C1 ZINC000306216532 537912631 /nfs/dbraw/zinc/91/26/31/537912631.db2.gz CATAUGUHAMPFFZ-UHFFFAOYSA-N -1 3 230.264 0.280 50 0 BCAAHM Cc1cccc(Cn2nnc3c2nc[n-]c3=O)c1 ZINC000019897486 179109207 /nfs/dbraw/zinc/10/92/07/179109207.db2.gz DMSWFDWHEROZAX-UHFFFAOYSA-N -1 3 241.254 0.871 50 0 BCAAHM CCCC[C@@H](N)C(=O)N[C@@H](C)C(=O)[O-] ZINC000004761011 346607205 /nfs/dbraw/zinc/60/72/05/346607205.db2.gz XLEHGXUWECZZQJ-NKWVEPMBSA-N -1 3 202.254 0.093 50 0 BCAAHM CO[C@@H]1CCCC[C@@H]1[C@H]1NC(=O)[N-]C1=O ZINC000006229077 346645998 /nfs/dbraw/zinc/64/59/98/346645998.db2.gz FCEMHIZMYJEWOQ-XLPZGREQSA-N -1 3 212.249 0.400 50 0 BCAAHM 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Cc1cc(=O)[n-]c(-c2ccc(C(N)=O)cc2)n1 ZINC000018156132 188281194 /nfs/dbraw/zinc/28/11/94/188281194.db2.gz ZSJZYCIVHZJAMZ-UHFFFAOYSA-N -1 3 229.239 0.844 50 0 BCAAHM CC(=O)Nc1ccc([C@H]2NC(=O)[N-]C2=O)cc1 ZINC000039334729 188291803 /nfs/dbraw/zinc/29/18/03/188291803.db2.gz GUTQNQMNYWTMBT-SECBINFHSA-N -1 3 233.227 0.526 50 0 BCAAHM CCC[C@H](N)C(=O)N[C@H](C(=O)[O-])[C@H](C)CC ZINC000040490828 356370633 /nfs/dbraw/zinc/37/06/33/356370633.db2.gz AICRNEMNHHFOHU-VGMNWLOBSA-N -1 3 230.308 0.729 50 0 BCAAHM CCOc1c(CC)cnc2c1c(=O)[n-]c(=O)n2C ZINC000026421412 357092835 /nfs/dbraw/zinc/09/28/35/357092835.db2.gz WYLCVXHWMBVNCR-UHFFFAOYSA-N -1 3 249.270 0.583 50 0 BCAAHM CN(C)CCn1c(=O)[nH]c2ccc(C(=O)[O-])cc21 ZINC000211878411 358583930 /nfs/dbraw/zinc/58/39/30/358583930.db2.gz BIZMXNOTUIAPLZ-UHFFFAOYSA-N -1 3 249.270 0.589 50 0 BCAAHM NC(=S)N1NC=C[C@@]1([O-])C(F)(F)F ZINC000005839517 181318563 /nfs/dbraw/zinc/31/85/63/181318563.db2.gz ADMRFPOKULDTKB-SCSAIBSYSA-N -1 3 213.184 0.172 50 0 BCAAHM 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50 0 BCAAHM CCOC(=O)CNC(=O)c1ccc2n[n-]nc2c1 ZINC000037564872 170224569 /nfs/dbraw/zinc/22/45/69/170224569.db2.gz CFXNKJQUBOFFSB-UHFFFAOYSA-N -1 3 248.242 0.251 50 0 BCAAHM CCOC(=O)c1cc(C(C)=O)c([O-])n(C)c1=N ZINC000003440478 170291675 /nfs/dbraw/zinc/29/16/75/170291675.db2.gz RNOMTUDGOYEEJY-UHFFFAOYSA-N -1 3 238.243 0.589 50 0 BCAAHM CC[C@@]1(c2ccc(O)cc2)NC(=O)[N-]C1=O ZINC000002047089 171216108 /nfs/dbraw/zinc/21/61/08/171216108.db2.gz LZFIVJCLUUNXKT-NSHDSACASA-N -1 3 220.228 0.837 50 0 in-vitro BCAAHM CNC(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000000582758 173310885 /nfs/dbraw/zinc/31/08/85/173310885.db2.gz JEEUSKIMRFYYSX-UHFFFAOYSA-N -1 3 228.273 0.418 50 0 BCAAHM CNC(=O)c1nnsc1[N-]C(=O)C(F)F ZINC000001417111 173314853 /nfs/dbraw/zinc/31/48/53/173314853.db2.gz KIRBHILRIFTFEX-UHFFFAOYSA-N -1 3 236.203 0.101 50 0 BCAAHM COCC[N-]S(=O)(=O)c1ccccc1F ZINC000006453431 174337363 /nfs/dbraw/zinc/33/73/63/174337363.db2.gz VGKQXFLWJRDNMC-UHFFFAOYSA-N -1 3 233.264 0.750 50 0 BCAAHM 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223.276 1.068 50 0 BCAAHM COC(=O)c1cc(-c2nnn[n-]2)ccc1OC ZINC000096330691 173847769 /nfs/dbraw/zinc/84/77/69/173847769.db2.gz BVIAKUIRAKZUJL-UHFFFAOYSA-N -1 3 234.215 0.662 50 0 BCAAHM COC(=O)c1cc(-c2nn[n-]n2)ccc1OC ZINC000096330691 173847770 /nfs/dbraw/zinc/84/77/70/173847770.db2.gz BVIAKUIRAKZUJL-UHFFFAOYSA-N -1 3 234.215 0.662 50 0 BCAAHM COc1cc2c(cc1OC)C[C@@H](C(=O)[O-])NC2 ZINC000000404045 175024267 /nfs/dbraw/zinc/02/42/67/175024267.db2.gz BWYXEHBJIMGDEB-VIFPVBQESA-N -1 3 237.255 0.803 50 0 BCAAHM COc1cc2c(cc1OC)[C@H](C(=O)[O-])NCC2 ZINC000004235104 175025273 /nfs/dbraw/zinc/02/52/73/175025273.db2.gz OCPCZCANFUBIEX-LLVKDONJSA-N -1 3 237.255 0.975 50 0 BCAAHM COc1ccc(-n2nnc3c2nc[n-]c3=O)cc1 ZINC000019723862 175045556 /nfs/dbraw/zinc/04/55/56/175045556.db2.gz OARFFEMMPMCGTC-UHFFFAOYSA-N -1 3 243.226 0.512 50 0 BCAAHM COc1ccc(OC)c([C@H](N)C(=O)[O-])c1 ZINC000002582466 175169051 /nfs/dbraw/zinc/16/90/51/175169051.db2.gz NQVRCQQLOWAZDI-VIFPVBQESA-N -1 3 211.217 0.788 50 0 BCAAHM COc1ccc([C@H]2NC(=O)[N-]C2=O)cc1 ZINC000000040052 175197591 /nfs/dbraw/zinc/19/75/91/175197591.db2.gz DXCSOTJUBCFLRJ-MRVPVSSYSA-N -1 3 206.201 0.576 50 0 BCAAHM COc1ccc([C@H]2NC(=O)[N-]C2=O)c(OC)c1 ZINC000049827926 175198320 /nfs/dbraw/zinc/19/83/20/175198320.db2.gz NYXXKWDVVAYKNX-SECBINFHSA-N -1 3 236.227 0.584 50 0 BCAAHM COc1ccccc1Nc1cc(=O)[n-]c(=O)[nH]1 ZINC000000169557 175339601 /nfs/dbraw/zinc/33/96/01/175339601.db2.gz GWPMICNOTUDTSX-UHFFFAOYSA-N -1 3 233.227 0.815 50 0 BCAAHM C[C@@]1(COc2ccccc2)NC(=O)[N-]C1=O ZINC000000114072 176535174 /nfs/dbraw/zinc/53/51/74/176535174.db2.gz FKWHNNUWNNCYMG-NSHDSACASA-N -1 3 220.228 0.664 50 0 BCAAHM CC[C@@H](NC(=O)c1c[n-]nn1)c1ncnn1CC ZINC000534676113 323159884 /nfs/dbraw/zinc/15/98/84/323159884.db2.gz TWKYGKPYQBTCPZ-SSDOTTSWSA-N -1 3 249.278 0.297 50 0 BCAAHM CC[C@@H](NC(=O)c1cnn[n-]1)c1ncnn1CC ZINC000534676113 323159885 /nfs/dbraw/zinc/15/98/85/323159885.db2.gz TWKYGKPYQBTCPZ-SSDOTTSWSA-N -1 3 249.278 0.297 50 0 BCAAHM CC[C@@H](NC(=O)c1cn[n-]n1)c1ncnn1CC ZINC000534676113 323159886 /nfs/dbraw/zinc/15/98/86/323159886.db2.gz TWKYGKPYQBTCPZ-SSDOTTSWSA-N -1 3 249.278 0.297 50 0 BCAAHM CC(C)CN(CC(=O)[O-])Cc1cncn1C ZINC000085182667 323172289 /nfs/dbraw/zinc/17/22/89/323172289.db2.gz YZVXCJXKFIYYLO-UHFFFAOYSA-N -1 3 225.292 0.963 50 0 BCAAHM Cc1ncc(C(=O)N(C)Cc2ccoc2)c(=O)[n-]1 ZINC000091537089 488055484 /nfs/dbraw/zinc/05/54/84/488055484.db2.gz HUBPREDTBRLIJJ-UHFFFAOYSA-N -1 3 247.254 0.944 50 0 BCAAHM CN(Cc1c[nH]nc1C(=O)[O-])C[C@@H]1CCOC1 ZINC000670434641 487485937 /nfs/dbraw/zinc/48/59/37/487485937.db2.gz PRUFESZHNJEWKM-QMMMGPOBSA-N -1 3 239.275 0.576 50 0 BCAAHM Cn1c2ccccc2nc1NC(=O)c1nnc[n-]1 ZINC000000339531 491099328 /nfs/dbraw/zinc/09/93/28/491099328.db2.gz KTXBTQMAZOTPDD-UHFFFAOYSA-N -1 3 242.242 0.944 50 0 BCAAHM Cn1c2ccccc2nc1NC(=O)c1nc[n-]n1 ZINC000000339531 491099330 /nfs/dbraw/zinc/09/93/30/491099330.db2.gz KTXBTQMAZOTPDD-UHFFFAOYSA-N -1 3 242.242 0.944 50 0 BCAAHM CCCS(=O)(=O)[N-]Cc1nc(C2CC2)no1 ZINC000057006910 520533363 /nfs/dbraw/zinc/53/33/63/520533363.db2.gz ALSUUEIDMPYVNG-UHFFFAOYSA-N -1 3 245.304 0.776 50 0 BCAAHM CCc1c(C)nc(N2CCC(=O)CC2)[n-]c1=O ZINC000057329904 536070072 /nfs/dbraw/zinc/07/00/72/536070072.db2.gz KICCSLZTEUSNCI-UHFFFAOYSA-N -1 3 235.287 0.810 50 0 BCAAHM CC(C)C[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000001532220 342702490 /nfs/dbraw/zinc/70/24/90/342702490.db2.gz LCPYQJIKPJDLLB-ZJUUUORDSA-N -1 3 244.335 0.975 50 0 endogenous,in-man BCAAHM CC[C@]1(c2ccc(O)cc2)NC(=O)[N-]C1=O ZINC000001684230 342709005 /nfs/dbraw/zinc/70/90/05/342709005.db2.gz LZFIVJCLUUNXKT-LLVKDONJSA-N -1 3 220.228 0.837 50 0 in-vitro BCAAHM CC(C)[C@H](N)C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000001848346 342712842 /nfs/dbraw/zinc/71/28/42/342712842.db2.gz KRNYOVHEKOBTEF-YUMQZZPRSA-N -1 3 216.281 0.195 50 0 endogenous,in-man BCAAHM CC(C)[C@@H](NC(=O)[C@@H](N)C(C)C)C(=O)[O-] ZINC000001848350 342712930 /nfs/dbraw/zinc/71/29/30/342712930.db2.gz KRNYOVHEKOBTEF-JGVFFNPUSA-N -1 3 216.281 0.195 50 0 endogenous,in-man BCAAHM O=c1cc(NC2CCCCC2)[nH]c(=O)[n-]1 ZINC000002572838 342724989 /nfs/dbraw/zinc/72/49/89/342724989.db2.gz BLMAMCMBWRAEOF-UHFFFAOYSA-N -1 3 209.249 0.808 50 0 BCAAHM C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)[N-]C1=O ZINC000002696202 342726566 /nfs/dbraw/zinc/72/65/66/342726566.db2.gz YPNDMRZCZYOGIW-LBPRGKRZSA-N -1 3 248.238 0.512 50 0 BCAAHM CCCn1c(N)c(Br)c(=O)[n-]c1=O ZINC000003268078 342732027 /nfs/dbraw/zinc/73/20/27/342732027.db2.gz RWLBWJJGUYQSIN-UHFFFAOYSA-N -1 3 248.080 0.291 50 0 BCAAHM CC(C)Cn1c(=O)cc([O-])[nH]c1=S ZINC000003353410 342732658 /nfs/dbraw/zinc/73/26/58/342732658.db2.gz NZGAVEGIJYAIPY-UHFFFAOYSA-N -1 3 200.263 0.276 50 0 BCAAHM CC(C)Cn1c([O-])cc(=O)[nH]c1=S ZINC000003353410 342732659 /nfs/dbraw/zinc/73/26/59/342732659.db2.gz NZGAVEGIJYAIPY-UHFFFAOYSA-N -1 3 200.263 0.276 50 0 BCAAHM Cn1cc(CN2CCC[C@H](C(=O)[O-])C2)cn1 ZINC000012397710 342851347 /nfs/dbraw/zinc/85/13/47/342851347.db2.gz JJHDTCVJUXVQDK-JTQLQIEISA-N -1 3 223.276 0.717 50 0 BCAAHM Cc1ccc(Cn2nnc3c2nc[n-]c3=O)cc1 ZINC000014007680 342875621 /nfs/dbraw/zinc/87/56/21/342875621.db2.gz YMNABSZIXFJSPQ-UHFFFAOYSA-N -1 3 241.254 0.871 50 0 BCAAHM O=c1[n-]cnc2c1nnn2-c1ccc(F)cc1 ZINC000019723847 342954601 /nfs/dbraw/zinc/95/46/01/342954601.db2.gz OXFYPLFTEIYDCS-UHFFFAOYSA-N -1 3 231.190 0.643 50 0 BCAAHM COC(=O)CNC(=O)c1cc(C)ccc1[O-] ZINC000019837661 342959219 /nfs/dbraw/zinc/95/92/19/342959219.db2.gz YIBYIZRPEZGFIZ-UHFFFAOYSA-N -1 3 223.228 0.603 50 0 BCAAHM C[C@@H](CCC(=O)[O-])N1CCN(C)CC1 ZINC000022926550 343056994 /nfs/dbraw/zinc/05/69/94/343056994.db2.gz AULHAHRISZYSAQ-VIFPVBQESA-N -1 3 200.282 0.487 50 0 BCAAHM CC(C)(C)OC(=O)C[C@](C)(N)C(=O)[O-] ZINC000036914697 343327560 /nfs/dbraw/zinc/32/75/60/343327560.db2.gz VIQZVYPYYUPDQY-VIFPVBQESA-N -1 3 203.238 0.520 50 0 BCAAHM O=S(=O)([O-])CCCCN1CCCC1 ZINC000044831975 343516608 /nfs/dbraw/zinc/51/66/08/343516608.db2.gz ITNOLGVIHNBSNC-UHFFFAOYSA-N -1 3 207.295 0.750 50 0 BCAAHM N[C@H](Cn1cnc2ccccc21)C(=O)[O-] ZINC000045434261 343529310 /nfs/dbraw/zinc/52/93/10/343529310.db2.gz JIZBYCXGVFKHFF-SSDOTTSWSA-N -1 3 205.217 0.448 50 0 BCAAHM O=c1[n-]c(S(=O)(=O)c2ccccc2)c[nH]1 ZINC000013597101 343584244 /nfs/dbraw/zinc/58/42/44/343584244.db2.gz CWLCWCVGUKQIMN-UHFFFAOYSA-N -1 3 224.241 0.536 50 0 BCAAHM CC[C@@H](C(=O)[O-])N1CCN(CCOC)CC1 ZINC000191427546 343791461 /nfs/dbraw/zinc/79/14/61/343791461.db2.gz MCDJSHSQLSKSPP-JTQLQIEISA-N -1 3 230.308 0.114 50 0 BCAAHM COc1ccc([C@H](N)c2nn[n-]n2)cc1F ZINC000072233367 344519203 /nfs/dbraw/zinc/51/92/03/344519203.db2.gz NGHLSAQMHQSHPW-QMMMGPOBSA-N -1 3 223.211 0.396 50 0 BCAAHM COc1ccc([C@H](N)c2nnn[n-]2)cc1F ZINC000072233367 344519205 /nfs/dbraw/zinc/51/92/05/344519205.db2.gz NGHLSAQMHQSHPW-QMMMGPOBSA-N -1 3 223.211 0.396 50 0 BCAAHM CC[C@@H]1C[N-]S(=O)(=O)c2cccnc2O1 ZINC000396141281 344615856 /nfs/dbraw/zinc/61/58/56/344615856.db2.gz LPDWWKROALOPNU-SSDOTTSWSA-N -1 3 228.273 0.531 50 0 BCAAHM CC(C)C(=O)Nc1nc2nccnc2c(=O)[n-]1 ZINC000005726886 347086181 /nfs/dbraw/zinc/08/61/81/347086181.db2.gz DZMAEFPKWRJQHY-UHFFFAOYSA-N -1 3 233.231 0.308 50 0 BCAAHM O=c1[n-]c(=O)c(NCc2ccco2)c[nH]1 ZINC000000055841 345795748 /nfs/dbraw/zinc/79/57/48/345795748.db2.gz PHBXZSRTAPNFNF-UHFFFAOYSA-N -1 3 207.189 0.268 50 0 BCAAHM Cc1ccc(C)n1-c1c[nH]c(=O)[n-]c1=O ZINC000005519934 346245425 /nfs/dbraw/zinc/24/54/25/346245425.db2.gz BKHCPWNRSROEAJ-UHFFFAOYSA-N -1 3 205.217 0.471 50 0 BCAAHM Cc1cccc(C(=O)Nc2c[nH]c(=O)[n-]c2=O)c1 ZINC000004384047 179025249 /nfs/dbraw/zinc/02/52/49/179025249.db2.gz HWTZMKYHWDUOPF-UHFFFAOYSA-N -1 3 245.238 0.624 50 0 BCAAHM N[C@@H]1CCN(c2sccc2C(=O)[O-])C1=O ZINC000308762165 537967994 /nfs/dbraw/zinc/96/79/94/537967994.db2.gz KNTJXWNPPCENOE-ZCFIWIBFSA-N -1 3 226.257 0.510 50 0 BCAAHM C[N-]S(=O)(=O)c1cc(F)c(OC)c(F)c1 ZINC000669381494 537997291 /nfs/dbraw/zinc/99/72/91/537997291.db2.gz LKZMBHSANVSXGK-UHFFFAOYSA-N -1 3 237.227 0.882 50 0 BCAAHM c1nc2ccccc2n1CCc1nnn[n-]1 ZINC000095251153 350658031 /nfs/dbraw/zinc/65/80/31/350658031.db2.gz URCPJDHGUPQWGT-UHFFFAOYSA-N -1 3 214.232 0.792 50 0 BCAAHM c1nc2ccccc2n1CCc1nn[n-]n1 ZINC000095251153 350658033 /nfs/dbraw/zinc/65/80/33/350658033.db2.gz URCPJDHGUPQWGT-UHFFFAOYSA-N -1 3 214.232 0.792 50 0 BCAAHM CO[N-]C(=O)CCc1nc2ccccc2c(=O)[nH]1 ZINC000012569269 352230271 /nfs/dbraw/zinc/23/02/71/352230271.db2.gz MBAVNBGHRYNFDD-UHFFFAOYSA-N -1 3 247.254 0.533 50 0 BCAAHM CCCCSc1c[nH]c(=O)[n-]c1=O ZINC000071774013 188015659 /nfs/dbraw/zinc/01/56/59/188015659.db2.gz LGVFYVDATIKLDP-UHFFFAOYSA-N -1 3 200.263 0.955 50 0 BCAAHM COc1cccc([O-])c1C(=O)NCCCCO ZINC000405245622 353151262 /nfs/dbraw/zinc/15/12/62/353151262.db2.gz ZSLLOXNXJJOFMP-UHFFFAOYSA-N -1 3 239.271 0.903 50 0 BCAAHM CC1(C)C[C@H]1c1noc(C[N-]S(C)(=O)=O)n1 ZINC000225590723 188358291 /nfs/dbraw/zinc/35/82/91/188358291.db2.gz CFTJTZDZSSODEA-LURJTMIESA-N -1 3 245.304 0.632 50 0 BCAAHM Nc1ccnc(I)c1[O-] ZINC000035270543 181210911 /nfs/dbraw/zinc/21/09/11/181210911.db2.gz DSCZXTKPQSVQCH-UHFFFAOYSA-N -1 3 236.012 0.804 50 0 BCAAHM Nc1ccccc1C(=O)C[C@@H](N)C(=O)[O-] ZINC000000901103 355902715 /nfs/dbraw/zinc/90/27/15/355902715.db2.gz YGPSJZOEDVAXAB-MRVPVSSYSA-N -1 3 208.217 0.254 50 0 biogenic,in-vitro BCAAHM Cc1cc(=O)n(-c2ccc([O-])cc2)c(=O)n1C ZINC000075251481 356914388 /nfs/dbraw/zinc/91/43/88/356914388.db2.gz JHWLFMQQJJQOQG-UHFFFAOYSA-N -1 3 232.239 0.550 50 0 BCAAHM CN1CCC(c2nc(C(=O)[O-])c[nH]2)CC1 ZINC000685939212 538886542 /nfs/dbraw/zinc/88/65/42/538886542.db2.gz CUETUFDDQYAABE-UHFFFAOYSA-N -1 3 209.249 0.917 50 0 BCAAHM Cc1nccc(N2CCC[C@H](c3nnn[n-]3)C2)n1 ZINC000170082082 361388533 /nfs/dbraw/zinc/38/85/33/361388533.db2.gz RMFCJVJRIAHMRF-VIFPVBQESA-N -1 3 245.290 0.682 50 0 BCAAHM Cc1nccc(N2CCC[C@H](c3nn[n-]n3)C2)n1 ZINC000170082082 361388535 /nfs/dbraw/zinc/38/85/35/361388535.db2.gz RMFCJVJRIAHMRF-VIFPVBQESA-N -1 3 245.290 0.682 50 0 BCAAHM N[C@@H](c1ccccc1)[P@](=O)([O-])CO ZINC000020112727 371230842 /nfs/dbraw/zinc/23/08/42/371230842.db2.gz 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/nfs/dbraw/zinc/86/04/65/344860465.db2.gz CNDMWKIFSOHRHE-UHFFFAOYSA-N -1 3 219.248 0.637 50 0 BCAAHM Cc1ccc2[nH]c(Cc3nnn[n-]3)nc2c1 ZINC000006493794 346651678 /nfs/dbraw/zinc/65/16/78/346651678.db2.gz PFDDXZMXNWAVRQ-UHFFFAOYSA-N -1 3 214.232 0.975 50 0 BCAAHM Cc1ccc2nc(Cc3nnn[n-]3)[nH]c2c1 ZINC000006493794 346651681 /nfs/dbraw/zinc/65/16/81/346651681.db2.gz PFDDXZMXNWAVRQ-UHFFFAOYSA-N -1 3 214.232 0.975 50 0 BCAAHM Cc1ccc2[nH]c(Cc3nn[n-]n3)nc2c1 ZINC000006493794 346651683 /nfs/dbraw/zinc/65/16/83/346651683.db2.gz PFDDXZMXNWAVRQ-UHFFFAOYSA-N -1 3 214.232 0.975 50 0 BCAAHM Cc1ccc2nc(Cc3nn[n-]n3)[nH]c2c1 ZINC000006493794 346651687 /nfs/dbraw/zinc/65/16/87/346651687.db2.gz PFDDXZMXNWAVRQ-UHFFFAOYSA-N -1 3 214.232 0.975 50 0 BCAAHM O=c1[n-]n(CCO)c(=O)c2ccccc12 ZINC000009339778 346719504 /nfs/dbraw/zinc/71/95/04/346719504.db2.gz VSHRODYGAFXQBB-UHFFFAOYSA-N -1 3 206.201 0.094 50 0 BCAAHM CN1CCC(NC(=O)CSCC(=O)[O-])CC1 ZINC000016973207 347215984 /nfs/dbraw/zinc/21/59/84/347215984.db2.gz FEUCCZBPDDQQHI-UHFFFAOYSA-N -1 3 246.332 0.015 50 0 BCAAHM Cc1ccccc1[C@H]1[N-]S(=O)(=O)N=C1N ZINC000005092616 179350917 /nfs/dbraw/zinc/35/09/17/179350917.db2.gz BEGNLJSDDMZXCJ-MRVPVSSYSA-N -1 3 225.273 0.451 50 0 BCAAHM Cc1nccn1CCNC(=O)c1cc(=O)[n-]cn1 ZINC000240067885 180259325 /nfs/dbraw/zinc/25/93/25/180259325.db2.gz SDFUGGQSRVUWOK-UHFFFAOYSA-N -1 3 247.258 0.117 50 0 BCAAHM CC(=O)Nc1cccc(-c2nnn[n-]2)c1 ZINC000005481081 191121851 /nfs/dbraw/zinc/12/18/51/191121851.db2.gz NWLOCYNIBLCCCR-UHFFFAOYSA-N -1 3 203.205 0.825 50 0 BCAAHM CC(=O)Nc1cccc(-c2nn[n-]n2)c1 ZINC000005481081 191121854 /nfs/dbraw/zinc/12/18/54/191121854.db2.gz NWLOCYNIBLCCCR-UHFFFAOYSA-N -1 3 203.205 0.825 50 0 BCAAHM COc1cnc(C2(N)CCCC2)[n-]c1=O ZINC000309032196 538110073 /nfs/dbraw/zinc/11/00/73/538110073.db2.gz CKZUQKPNQCTFSL-UHFFFAOYSA-N -1 3 209.249 0.919 50 0 BCAAHM CC(C)C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000004556775 188277023 /nfs/dbraw/zinc/27/70/23/188277023.db2.gz VTJUNIYRYIAIHF-BDAKNGLRSA-N -1 3 228.292 0.435 50 0 endogenous,in-man BCAAHM O=C([O-])CN1CCOc2ccccc2C1 ZINC000019093645 188281200 /nfs/dbraw/zinc/28/12/00/188281200.db2.gz SNAFLYHOBPJYQV-UHFFFAOYSA-N -1 3 207.229 0.966 50 0 BCAAHM CCOc1cc([C@@H]2NC(=O)[N-]C2=O)ccc1O ZINC000001516608 356197274 /nfs/dbraw/zinc/19/72/74/356197274.db2.gz AEEACPFQFRGUSY-VIFPVBQESA-N -1 3 236.227 0.671 50 0 BCAAHM O=C(CF)[N-][C@H](O)C(Cl)(Cl)Cl ZINC000002674945 356367124 /nfs/dbraw/zinc/36/71/24/356367124.db2.gz ITIIIEWTQZSCHH-GSVOUGTGSA-N -1 3 224.446 0.761 50 0 BCAAHM Cc1ccc([O-])c(C(=O)N[C@H]2CCCNC2=O)c1 ZINC000049498025 356470747 /nfs/dbraw/zinc/47/07/47/356470747.db2.gz KBVFEMPAWWFQOP-JTQLQIEISA-N -1 3 248.282 0.709 50 0 BCAAHM COC[C@H](C)[N-]S(=O)(=O)c1c(C)noc1C ZINC000007377075 361590493 /nfs/dbraw/zinc/59/04/93/361590493.db2.gz VHKDRKIGRVEWBB-LURJTMIESA-N -1 3 248.304 0.605 50 0 BCAAHM O=C(NCCCC[C@@H]1CCCO1)c1c[n-]nn1 ZINC000584895643 369042547 /nfs/dbraw/zinc/04/25/47/369042547.db2.gz PDSCSJXVJXWJLP-SECBINFHSA-N -1 3 238.291 0.884 50 0 BCAAHM O=C(NCCCC[C@@H]1CCCO1)c1cnn[n-]1 ZINC000584895643 369042553 /nfs/dbraw/zinc/04/25/53/369042553.db2.gz PDSCSJXVJXWJLP-SECBINFHSA-N -1 3 238.291 0.884 50 0 BCAAHM O=C(NCCCC[C@@H]1CCCO1)c1cn[n-]n1 ZINC000584895643 369042556 /nfs/dbraw/zinc/04/25/56/369042556.db2.gz PDSCSJXVJXWJLP-SECBINFHSA-N -1 3 238.291 0.884 50 0 BCAAHM CN1CC(=O)N=C1[N-]C(=O)Nc1ccc(O)cc1 ZINC000008133013 372399949 /nfs/dbraw/zinc/39/99/49/372399949.db2.gz RYTNSJKGXXJLDT-UHFFFAOYSA-N -1 3 248.242 0.342 50 0 BCAAHM O=C(Nc1ccncc1)c1cc(=O)[n-]cn1 ZINC000244909786 182386055 /nfs/dbraw/zinc/38/60/55/182386055.db2.gz AVIHPABPBAEEQG-UHFFFAOYSA-N -1 3 216.200 0.830 50 0 BCAAHM CCCN(CCC)c1nc(OC)nc(=NN)[n-]1 ZINC000001422516 169153608 /nfs/dbraw/zinc/15/36/08/169153608.db2.gz XJUKOUDIXGHTCJ-UHFFFAOYSA-N -1 3 240.311 0.792 50 0 BCAAHM CCC[C@@H](C)n1c(=O)cc([O-])[nH]c1=S ZINC000004205903 169366157 /nfs/dbraw/zinc/36/61/57/169366157.db2.gz DJMVYEYGMJZIDW-ZCFIWIBFSA-N -1 3 214.290 0.808 50 0 BCAAHM CCC[C@@H](C)n1c([O-])cc(=O)[nH]c1=S ZINC000004205903 169366158 /nfs/dbraw/zinc/36/61/58/169366158.db2.gz DJMVYEYGMJZIDW-ZCFIWIBFSA-N -1 3 214.290 0.808 50 0 BCAAHM CCC[C@@H](N)C(=O)N[C@@H](C(=O)[O-])C(C)C ZINC000001572035 169390008 /nfs/dbraw/zinc/39/00/08/169390008.db2.gz JCNHXQGIGPMONN-HTQZYQBOSA-N -1 3 216.281 0.339 50 0 BCAAHM CS(=O)(=O)c1ccc(-c2nnn[n-]2)cc1 ZINC000000794857 383879812 /nfs/dbraw/zinc/87/98/12/383879812.db2.gz QNQGKDWSIRANDF-UHFFFAOYSA-N -1 3 224.245 0.270 50 0 BCAAHM CS(=O)(=O)c1ccc(-c2nn[n-]n2)cc1 ZINC000000794857 383879817 /nfs/dbraw/zinc/87/98/17/383879817.db2.gz QNQGKDWSIRANDF-UHFFFAOYSA-N -1 3 224.245 0.270 50 0 BCAAHM CN(C)CCNC(=O)c1ccc(C(=O)[O-])cc1 ZINC000035347405 383851928 /nfs/dbraw/zinc/85/19/28/383851928.db2.gz NCEREODOFPWVMJ-UHFFFAOYSA-N -1 3 236.271 0.676 50 0 BCAAHM C[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)[O-] ZINC000001605730 383913403 /nfs/dbraw/zinc/91/34/03/383913403.db2.gz MIDZLCFIAINOQN-PSASIEDQSA-N -1 3 236.271 0.146 50 0 endogenous,in-man BCAAHM C[N-]S(=O)(=O)c1cc(N)ccc1F ZINC000037052584 383936036 /nfs/dbraw/zinc/93/60/36/383936036.db2.gz PFEAQGIRENOXFR-UHFFFAOYSA-N -1 3 204.226 0.316 50 0 BCAAHM Cc1ccc([O-])c(CN[C@H]2CCCCNC2=O)n1 ZINC000112716577 383944661 /nfs/dbraw/zinc/94/46/61/383944661.db2.gz UEHSRGRZWJTURA-JTQLQIEISA-N -1 3 249.314 0.854 50 0 BCAAHM CCCCOC(=S)[N-]NC(N)=S ZINC000071774306 384000818 /nfs/dbraw/zinc/00/08/18/384000818.db2.gz MNYYYVDHSQXXIY-UHFFFAOYSA-N -1 3 207.324 0.426 50 0 BCAAHM O=C([O-])c1ccc(CNCCOCCO)cc1 ZINC000010436488 384273801 /nfs/dbraw/zinc/27/38/01/384273801.db2.gz DUNRAEMWHRDXEF-UHFFFAOYSA-N -1 3 239.271 0.483 50 0 BCAAHM COc1ccc([C@H](O)[C@@H](N)C(=O)[O-])cc1 ZINC000011887865 384301659 /nfs/dbraw/zinc/30/16/59/384301659.db2.gz YEMITEDRQMFNKS-BDAKNGLRSA-N -1 3 211.217 0.141 50 0 BCAAHM O=Cn1c2ccccc2c2c1CN[C@@H](C(=O)[O-])C2 ZINC000095495921 384378432 /nfs/dbraw/zinc/37/84/32/384378432.db2.gz VJYUNQMIHMFEKK-SNVBAGLBSA-N -1 3 244.250 0.779 50 0 BCAAHM O=S(=O)([N-]C1CC1)c1cccc2nonc21 ZINC000013938451 384378719 /nfs/dbraw/zinc/37/87/19/384378719.db2.gz TYAZHVIXEABDNL-UHFFFAOYSA-N -1 3 239.256 0.664 50 0 BCAAHM C[N-]S(=O)(=O)c1cccc2nonc21 ZINC000016969972 384476439 /nfs/dbraw/zinc/47/64/39/384476439.db2.gz ZUKFWTJJPJPABR-UHFFFAOYSA-N -1 3 213.218 0.131 50 0 BCAAHM COc1ccc(F)c(-c2c[nH]c(=O)[n-]c2=O)c1 ZINC000065344657 385300279 /nfs/dbraw/zinc/30/02/79/385300279.db2.gz HSKULOBNKKUFMR-UHFFFAOYSA-N -1 3 236.202 0.878 50 0 BCAAHM CCC1(CC)C(=O)[N-]C(=O)N=C1NCCO ZINC000005825977 386175771 /nfs/dbraw/zinc/17/57/71/386175771.db2.gz RNPVZELGTIQHBF-UHFFFAOYSA-N -1 3 227.264 0.023 50 0 BCAAHM Cc1n[n-]c(S(=O)(=O)C[C@@H]2CCCCO2)n1 ZINC000225741949 386214452 /nfs/dbraw/zinc/21/44/52/386214452.db2.gz VKOQKHORRBXFQN-QMMMGPOBSA-N -1 3 245.304 0.456 50 0 BCAAHM Cc1nnc(S(=O)(=O)C[C@@H]2CCCCO2)[n-]1 ZINC000225741949 386214456 /nfs/dbraw/zinc/21/44/56/386214456.db2.gz VKOQKHORRBXFQN-QMMMGPOBSA-N -1 3 245.304 0.456 50 0 BCAAHM Cc1nc(S(=O)(=O)C[C@@H]2CCCCO2)n[n-]1 ZINC000225741949 386214459 /nfs/dbraw/zinc/21/44/59/386214459.db2.gz VKOQKHORRBXFQN-QMMMGPOBSA-N -1 3 245.304 0.456 50 0 BCAAHM Cc1ccc(C(=O)NCC(=O)NC2CC2)c([O-])c1 ZINC000035206800 386784615 /nfs/dbraw/zinc/78/46/15/386784615.db2.gz BHIVSJHJPNRJOC-UHFFFAOYSA-N -1 3 248.282 0.709 50 0 BCAAHM Cn1nccc1C(=O)Nc1ncccc1[O-] ZINC000075572863 387293109 /nfs/dbraw/zinc/29/31/09/387293109.db2.gz VKIXRSHCRFCPRL-UHFFFAOYSA-N -1 3 218.216 0.773 50 0 BCAAHM CN(C)CCN(CC(=O)[O-])C(=O)[C@@H]1CC12CC2 ZINC000426442020 387569742 /nfs/dbraw/zinc/56/97/42/387569742.db2.gz UEDNKUWTTAHKCG-VIFPVBQESA-N -1 3 240.303 0.261 50 0 BCAAHM Cc1noc(C)c1CNC(=O)c1c[n-]nn1 ZINC000095955349 388793331 /nfs/dbraw/zinc/79/33/31/388793331.db2.gz MWWBRCDJXNBYKY-UHFFFAOYSA-N -1 3 221.220 0.340 50 0 BCAAHM Cc1noc(C)c1CNC(=O)c1cnn[n-]1 ZINC000095955349 388793335 /nfs/dbraw/zinc/79/33/35/388793335.db2.gz MWWBRCDJXNBYKY-UHFFFAOYSA-N -1 3 221.220 0.340 50 0 BCAAHM Cc1noc(C)c1CNC(=O)c1cn[n-]n1 ZINC000095955349 388793339 /nfs/dbraw/zinc/79/33/39/388793339.db2.gz MWWBRCDJXNBYKY-UHFFFAOYSA-N -1 3 221.220 0.340 50 0 BCAAHM C[C@@H](C(=O)[O-])N1CCN(c2ccccn2)CC1 ZINC000019832907 132250260 /nfs/dbraw/zinc/25/02/60/132250260.db2.gz SRTHLWZBVAJIOX-JTQLQIEISA-N -1 3 235.287 0.677 50 0 BCAAHM O=C([O-])c1cc(N2CCNCC2)ccc1O ZINC000008418098 132319003 /nfs/dbraw/zinc/31/90/03/132319003.db2.gz DBKBWPCILQUSPL-UHFFFAOYSA-N -1 3 222.244 0.500 50 0 BCAAHM C[C@@H](CN1CCN(c2ccccn2)CC1)C(=O)[O-] ZINC000019152804 132324248 /nfs/dbraw/zinc/32/42/48/132324248.db2.gz YHJJZOOKLXHYJO-NSHDSACASA-N -1 3 249.314 0.924 50 0 BCAAHM O=C([O-])c1nc(N2CCNCC2)ccc1Cl ZINC000019795638 132327173 /nfs/dbraw/zinc/32/71/73/132327173.db2.gz SRNYUBJAFUEZCB-UHFFFAOYSA-N -1 3 241.678 0.843 50 0 BCAAHM Cc1nn(-c2nnn[n-]2)c2oc(=O)cc(C)c12 ZINC000004272372 397922832 /nfs/dbraw/zinc/92/28/32/397922832.db2.gz SLHDNFUWMOGSAZ-UHFFFAOYSA-N -1 3 232.203 0.109 50 0 BCAAHM Cc1nn(-c2nn[n-]n2)c2oc(=O)cc(C)c12 ZINC000004272372 397922838 /nfs/dbraw/zinc/92/28/38/397922838.db2.gz SLHDNFUWMOGSAZ-UHFFFAOYSA-N -1 3 232.203 0.109 50 0 BCAAHM O=c1c([O-])c(NCCc2ccccc2)c1=O ZINC000101570902 410775625 /nfs/dbraw/zinc/77/56/25/410775625.db2.gz IYGDQUCDXZECON-UHFFFAOYSA-N -1 3 217.224 0.643 50 0 BCAAHM CCOC(=O)C(C)=Cc1c[nH]c(=O)[n-]c1=O ZINC000000352533 170182426 /nfs/dbraw/zinc/18/24/26/170182426.db2.gz DSAPKOSIWOIQLT-GQCTYLIASA-N -1 3 224.216 0.030 50 0 BCAAHM CCOC(=O)c1[n-]c(=O)[nH]c1Cn1ccnc1 ZINC000019925870 170286642 /nfs/dbraw/zinc/28/66/42/170286642.db2.gz HHLNFJKWRUQQRA-UHFFFAOYSA-N -1 3 236.231 0.125 50 0 BCAAHM CCOC(=O)c1c(C)[n-]c(=O)nc1SC ZINC000004317639 170289814 /nfs/dbraw/zinc/28/98/14/170289814.db2.gz KKOQMHMWYJMWQJ-UHFFFAOYSA-N -1 3 228.273 0.977 50 0 BCAAHM C[C@@H](Oc1ccccc1)C(=O)[N-]c1nncn1C ZINC000097143506 411834217 /nfs/dbraw/zinc/83/42/17/411834217.db2.gz XPDRIKKBQGYHOB-SECBINFHSA-N -1 3 246.270 1.221 50 0 BCAAHM CN1CCN(Cc2ncccc2[O-])CC1 ZINC000019707730 173090351 /nfs/dbraw/zinc/09/03/51/173090351.db2.gz 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233.231 0.367 50 0 BCAAHM CCOC(=O)Cc1nc(-c2cnccn2)n[n-]1 ZINC000032616712 170236155 /nfs/dbraw/zinc/23/61/55/170236155.db2.gz XHVPPOYMAZYQBU-UHFFFAOYSA-N -1 3 233.231 0.367 50 0 BCAAHM Cn1cnnc1[N-]C(=O)COc1ccccc1 ZINC000097143508 412161437 /nfs/dbraw/zinc/16/14/37/412161437.db2.gz JRKKULRYLMXWMA-UHFFFAOYSA-N -1 3 232.243 0.833 50 0 BCAAHM CN(C)C(=O)C[N-]S(=O)(=O)c1cccs1 ZINC000008516409 172369779 /nfs/dbraw/zinc/36/97/79/172369779.db2.gz NJYHIENJTKVOPZ-UHFFFAOYSA-N -1 3 248.329 0.115 50 0 BCAAHM CN1CCN(C(=O)c2ccccc2[O-])CC1 ZINC000000551706 173074015 /nfs/dbraw/zinc/07/40/15/173074015.db2.gz WLKKFNKMISLGQE-UHFFFAOYSA-N -1 3 220.272 0.780 50 0 BCAAHM CN1C[C@@H](NC(=O)OC(C)(C)C)C[C@H]1C(=O)[O-] ZINC000059270574 173184249 /nfs/dbraw/zinc/18/42/49/173184249.db2.gz AZGABNOEFBPTEM-YUMQZZPRSA-N -1 3 244.291 0.668 50 0 BCAAHM COC1CCC([C@@H]2NC(=O)[N-]C2=O)CC1 ZINC000025721318 174024344 /nfs/dbraw/zinc/02/43/44/174024344.db2.gz HHAZFWGUMGOZMR-RRQHEKLDSA-N -1 3 212.249 0.400 50 0 BCAAHM 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COc1nc(NC(=O)[C@@H]2C[C@H]2C2CC2)n[n-]1 ZINC000096497136 175393656 /nfs/dbraw/zinc/39/36/56/175393656.db2.gz BSMPHPMENIQBKH-NKWVEPMBSA-N -1 3 222.248 0.798 50 0 BCAAHM COc1n[n-]c(NC(=O)[C@@H]2C[C@H]2C2CC2)n1 ZINC000096497136 175393658 /nfs/dbraw/zinc/39/36/58/175393658.db2.gz BSMPHPMENIQBKH-NKWVEPMBSA-N -1 3 222.248 0.798 50 0 BCAAHM COc1nnc(NC(=O)C2=CCCC2)[n-]1 ZINC000095995376 175394640 /nfs/dbraw/zinc/39/46/40/175394640.db2.gz BWLYZZAMAQCHOH-UHFFFAOYSA-N -1 3 208.221 0.862 50 0 BCAAHM COc1nc(NC(=O)C2=CCCC2)n[n-]1 ZINC000095995376 175394642 /nfs/dbraw/zinc/39/46/42/175394642.db2.gz BWLYZZAMAQCHOH-UHFFFAOYSA-N -1 3 208.221 0.862 50 0 BCAAHM COc1n[n-]c(NC(=O)C2=CCCC2)n1 ZINC000095995376 175394644 /nfs/dbraw/zinc/39/46/44/175394644.db2.gz BWLYZZAMAQCHOH-UHFFFAOYSA-N -1 3 208.221 0.862 50 0 BCAAHM C[C@@](N)(C(=O)[O-])c1ccc(S(C)(=O)=O)cc1 ZINC000019487573 176510448 /nfs/dbraw/zinc/51/04/48/176510448.db2.gz OXYKPEXSYCFJGQ-JTQLQIEISA-N -1 3 243.284 0.349 50 0 BCAAHM O=C(Nc1ncccc1[O-])c1cc[n+]([O-])cc1 ZINC000048392112 490184159 /nfs/dbraw/zinc/18/41/59/490184159.db2.gz DUKWEUDUAWLNKR-UHFFFAOYSA-N -1 3 231.211 0.673 50 0 BCAAHM COCc1nc(NC(=O)[C@@H](C)n2cccc2)n[n-]1 ZINC000253411073 523166688 /nfs/dbraw/zinc/16/66/88/523166688.db2.gz ODQKAJYORYBEAG-MRVPVSSYSA-N -1 3 249.274 0.952 50 0 BCAAHM CN(Cc1ccccc1)C[C@H](N)C(=O)[O-] ZINC000034510457 523343627 /nfs/dbraw/zinc/34/36/27/523343627.db2.gz MGCDXWYTCUSGKK-JTQLQIEISA-N -1 3 208.261 0.530 50 0 BCAAHM O=S(=O)(c1nc(C2CC2)n[n-]1)[C@H]1CCOC1 ZINC000864090904 589343464 /nfs/dbraw/zinc/34/34/64/589343464.db2.gz DFRFGZDNDDYOBY-ZETCQYMHSA-N -1 3 243.288 0.245 50 0 BCAAHM O=S(=O)(c1nnc(C2CC2)[n-]1)[C@H]1CCOC1 ZINC000864090904 589343466 /nfs/dbraw/zinc/34/34/66/589343466.db2.gz DFRFGZDNDDYOBY-ZETCQYMHSA-N -1 3 243.288 0.245 50 0 BCAAHM Cc1[nH]c(=O)[n-]c(=O)c1OCc1ccccc1 ZINC000071765744 398159022 /nfs/dbraw/zinc/15/90/22/398159022.db2.gz RFYXRZHCDHJRAM-UHFFFAOYSA-N -1 3 232.239 0.951 50 0 BCAAHM Cc1cc([N-]C(=O)[C@@H](C)N2CCOCC2)on1 ZINC000022910477 178143958 /nfs/dbraw/zinc/14/39/58/178143958.db2.gz KTUFAUBYPGQGHR-SECBINFHSA-N -1 3 239.275 0.642 50 0 BCAAHM Cc1cc(NC(=O)c2cc(=O)[n-]cn2)n[nH]1 ZINC000225525653 178149897 /nfs/dbraw/zinc/14/98/97/178149897.db2.gz OSDZOLMIMBXMQH-UHFFFAOYSA-N -1 3 219.204 0.466 50 0 BCAAHM O=c1[nH]ccc([O-])c1I ZINC000074941300 398210910 /nfs/dbraw/zinc/21/09/10/398210910.db2.gz ZMZBTVNJAFUGHG-UHFFFAOYSA-N -1 3 236.996 0.685 50 0 BCAAHM Cc1cc(O)c2/c(=N/[O-])cc(C)[n+]([O-])c-2o1 ZINC000100913996 178197883 /nfs/dbraw/zinc/19/78/83/178197883.db2.gz ZOGUEKJEIYRCFO-YRNVUSSQSA-N -1 3 222.200 0.630 50 0 BCAAHM Cc1cc([C@@]2(C)NC(=O)[N-]C2=O)c(C)o1 ZINC000020439573 178243648 /nfs/dbraw/zinc/24/36/48/178243648.db2.gz JOJIYGFFXUPPDJ-SNVBAGLBSA-N -1 3 208.217 0.951 50 0 BCAAHM CSc1n[n-]c(N)c1S(=O)(=O)C(C)C ZINC000000125231 342675670 /nfs/dbraw/zinc/67/56/70/342675670.db2.gz SEBINQGTUBTFET-UHFFFAOYSA-N -1 3 235.334 0.896 50 0 in-vitro BCAAHM CSc1[n-]nc(N)c1S(=O)(=O)C(C)C ZINC000000125231 342675671 /nfs/dbraw/zinc/67/56/71/342675671.db2.gz SEBINQGTUBTFET-UHFFFAOYSA-N -1 3 235.334 0.896 50 0 in-vitro BCAAHM O=C(Nc1ccccc1)N1CCC(=O)[N-]1 ZINC000001395496 342699788 /nfs/dbraw/zinc/69/97/88/342699788.db2.gz TXLXFPMSDDSAAS-UHFFFAOYSA-N -1 3 205.217 0.955 50 0 BCAAHM CC(C)C[C@@H](NC(=O)[C@@H](N)CC(C)C)C(=O)[O-] ZINC000001532221 342702492 /nfs/dbraw/zinc/70/24/92/342702492.db2.gz LCPYQJIKPJDLLB-VHSXEESVSA-N -1 3 244.335 0.975 50 0 endogenous,in-man BCAAHM CSCC[C@H](NC(=O)[C@H](N)C(C)C)C(=O)[O-] ZINC000001601796 342705292 /nfs/dbraw/zinc/70/52/92/342705292.db2.gz YSGSDAIMSCVPHG-JGVFFNPUSA-N -1 3 248.348 0.292 50 0 endogenous,in-man BCAAHM CCSC[C@H](C)NCc1n[nH]c(=O)[n-]1 ZINC000584903549 342715834 /nfs/dbraw/zinc/71/58/34/342715834.db2.gz MBQCLWGLBDZXHN-LURJTMIESA-N -1 3 216.310 0.742 50 0 BCAAHM COc1cc(N)c(-c2nnn[n-]2)cc1OC ZINC000004344253 342746920 /nfs/dbraw/zinc/74/69/20/342746920.db2.gz MYQRCSQZNHPQSP-UHFFFAOYSA-N -1 3 221.220 0.466 50 0 BCAAHM COc1cc(N)c(-c2nn[n-]n2)cc1OC ZINC000004344253 342746921 /nfs/dbraw/zinc/74/69/21/342746921.db2.gz MYQRCSQZNHPQSP-UHFFFAOYSA-N -1 3 221.220 0.466 50 0 BCAAHM CC(=O)NCSC(C)(C)[C@@H](N)C(=O)[O-] ZINC000002510599 342721803 /nfs/dbraw/zinc/72/18/03/342721803.db2.gz GQQNNVPXBJJABF-LURJTMIESA-N -1 3 220.294 0.004 50 0 BCAAHM Cc1nc(C)c(CC(=O)NCC(C)C)c(=O)[n-]1 ZINC000019937365 342963647 /nfs/dbraw/zinc/96/36/47/342963647.db2.gz RRVIECPATCFLPP-UHFFFAOYSA-N -1 3 237.303 0.701 50 0 BCAAHM O=c1[n-]c(=O)c(COCc2ccccc2)c[nH]1 ZINC000000051670 343268890 /nfs/dbraw/zinc/26/88/90/343268890.db2.gz QDNLNNAXVJQLJO-UHFFFAOYSA-N -1 3 232.239 0.780 50 0 BCAAHM COc1cc(-c2nnn[n-]2)cc(N)c1O ZINC000049538526 343601251 /nfs/dbraw/zinc/60/12/51/343601251.db2.gz UYPPLYCZNRWAMF-UHFFFAOYSA-N -1 3 207.193 0.163 50 0 BCAAHM COc1cc(-c2nn[n-]n2)cc(N)c1O ZINC000049538526 343601253 /nfs/dbraw/zinc/60/12/53/343601253.db2.gz UYPPLYCZNRWAMF-UHFFFAOYSA-N -1 3 207.193 0.163 50 0 BCAAHM O=c1[n-]c(=O)c(NC2CCCCC2)c[nH]1 ZINC000000186837 344611309 /nfs/dbraw/zinc/61/13/09/344611309.db2.gz WHMIGQGVTIZZPV-UHFFFAOYSA-N -1 3 209.249 0.808 50 0 BCAAHM C[C@@H]1C[N-]S(=O)(=O)c2cccnc2O1 ZINC000307015508 344683769 /nfs/dbraw/zinc/68/37/69/344683769.db2.gz NRPWGWAYLNZHGJ-ZCFIWIBFSA-N -1 3 214.246 0.141 50 0 BCAAHM Cc1nc(N2CCNCC2)sc1C(=O)[O-] ZINC000071490108 180002008 /nfs/dbraw/zinc/00/20/08/180002008.db2.gz UUBHGAXBJMFHCV-UHFFFAOYSA-N -1 3 227.289 0.559 50 0 BCAAHM Fc1cnc(-c2cn[n-]c2)nc1N1CCOCC1 ZINC000426505731 191093403 /nfs/dbraw/zinc/09/34/03/191093403.db2.gz ITBDZUXCMHAHKB-UHFFFAOYSA-N -1 3 249.249 0.842 50 0 BCAAHM Cc1nnc2ccc(-c3nnn[n-]3)cn12 ZINC000095215180 350656724 /nfs/dbraw/zinc/65/67/24/350656724.db2.gz XZIWVVAEWNYWKY-UHFFFAOYSA-N -1 3 201.193 0.218 50 0 BCAAHM Cc1nnc2ccc(-c3nn[n-]n3)cn12 ZINC000095215180 350656726 /nfs/dbraw/zinc/65/67/26/350656726.db2.gz XZIWVVAEWNYWKY-UHFFFAOYSA-N -1 3 201.193 0.218 50 0 BCAAHM COc1cc(OC)cc(-c2nnn[n-]2)c1 ZINC000004664682 191119259 /nfs/dbraw/zinc/11/92/59/191119259.db2.gz HBLRYIWISYSEGI-UHFFFAOYSA-N -1 3 206.205 0.884 50 0 BCAAHM COc1cc(OC)cc(-c2nn[n-]n2)c1 ZINC000004664682 191119260 /nfs/dbraw/zinc/11/92/60/191119260.db2.gz HBLRYIWISYSEGI-UHFFFAOYSA-N -1 3 206.205 0.884 50 0 BCAAHM O=c1[n-][nH]c(=S)n1C[C@H]1CCCO1 ZINC000006502945 188103425 /nfs/dbraw/zinc/10/34/25/188103425.db2.gz PBTHQDCNQOQKNN-RXMQYKEDSA-N -1 3 201.251 0.413 50 0 BCAAHM Cc1ccccc1C(=N)Nc1nn[n-]n1 ZINC000008775341 188161667 /nfs/dbraw/zinc/16/16/67/188161667.db2.gz FREGYVABOSQYKW-UHFFFAOYSA-N -1 3 202.221 0.946 50 0 BCAAHM CCCCOCc1c(C)[nH]c(=O)[n-]c1=O ZINC000003771441 188518890 /nfs/dbraw/zinc/51/88/90/188518890.db2.gz CSXBATGZLXEIOP-UHFFFAOYSA-N -1 3 212.249 0.688 50 0 BCAAHM O=C(Cn1ccnc1)Nc1ncccc1[O-] ZINC000097085023 182071646 /nfs/dbraw/zinc/07/16/46/182071646.db2.gz LRCDTLAADURPQM-UHFFFAOYSA-N -1 3 218.216 0.622 50 0 BCAAHM O=C([N-]CCCN1CCOCC1)C(F)(F)F ZINC000023379224 182167678 /nfs/dbraw/zinc/16/76/78/182167678.db2.gz PBZIIFCITSBJJX-UHFFFAOYSA-N -1 3 240.225 0.387 50 0 BCAAHM O=C(NCn1cncn1)c1ccccc1[O-] ZINC000000850500 182275344 /nfs/dbraw/zinc/27/53/44/182275344.db2.gz ZYXWQZWNABZPTA-UHFFFAOYSA-N -1 3 218.216 0.371 50 0 BCAAHM O=C(N[C@H]1CCc2cccnc21)c1c[n-]nn1 ZINC000072172897 182340893 /nfs/dbraw/zinc/34/08/93/182340893.db2.gz FNELIPHEMSYFAW-QMMMGPOBSA-N -1 3 229.243 0.617 50 0 BCAAHM O=C(N[C@H]1CCc2cccnc21)c1cnn[n-]1 ZINC000072172897 182340895 /nfs/dbraw/zinc/34/08/95/182340895.db2.gz FNELIPHEMSYFAW-QMMMGPOBSA-N -1 3 229.243 0.617 50 0 BCAAHM O=C(N[C@H]1CCc2cccnc21)c1cn[n-]n1 ZINC000072172897 182340898 /nfs/dbraw/zinc/34/08/98/182340898.db2.gz FNELIPHEMSYFAW-QMMMGPOBSA-N -1 3 229.243 0.617 50 0 BCAAHM CCC[C@@H](N)C(=O)N[C@H](CC(C)C)C(=O)[O-] ZINC000004762725 169392406 /nfs/dbraw/zinc/39/24/06/169392406.db2.gz OEOQPSFHJDWVNT-RKDXNWHRSA-N -1 3 230.308 0.729 50 0 BCAAHM O=C1c2cccc3cccc(c32)C(=O)C1([O-])O ZINC000000715789 383876701 /nfs/dbraw/zinc/87/67/01/383876701.db2.gz JYCIBUOSCBHKCM-UHFFFAOYSA-N -1 3 228.203 0.900 50 0 BCAAHM CO[C@H](C)n1cc(Br)c(=O)[n-]c1=O ZINC000000079357 383928041 /nfs/dbraw/zinc/92/80/41/383928041.db2.gz FNUOGHWMONWYCK-SCSAIBSYSA-N -1 3 249.064 0.464 50 0 BCAAHM O=C1c2nccnc2C(=O)N1c1ccc([O-])cc1 ZINC000001512476 383901693 /nfs/dbraw/zinc/90/16/93/383901693.db2.gz HUAGDMMCXUNOFZ-UHFFFAOYSA-N -1 3 241.206 0.983 50 0 BCAAHM CC(C)[C@@H](N)C(=O)N[C@@H](C(=O)[O-])C(C)C ZINC000001848352 383937871 /nfs/dbraw/zinc/93/78/71/383937871.db2.gz KRNYOVHEKOBTEF-HTQZYQBOSA-N -1 3 216.281 0.195 50 0 endogenous,in-man BCAAHM C[C@]1(c2ccc(O)cc2)NC(=O)[N-]C1=O ZINC000004006326 384036018 /nfs/dbraw/zinc/03/60/18/384036018.db2.gz AZPQSNJXATVULS-SNVBAGLBSA-N -1 3 206.201 0.447 50 0 BCAAHM CN(C)CCOc1cc(C(=O)[O-])ccn1 ZINC000040239851 384130711 /nfs/dbraw/zinc/13/07/11/384130711.db2.gz ISKSRHNVIQNPJW-UHFFFAOYSA-N -1 3 210.233 0.720 50 0 BCAAHM O=C([O-])CCCC(=O)NCCN1CCCC1 ZINC000006185606 384147836 /nfs/dbraw/zinc/14/78/36/384147836.db2.gz XNUSJLRMZKQLQL-UHFFFAOYSA-N -1 3 228.292 0.453 50 0 BCAAHM CC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000002508268 384173243 /nfs/dbraw/zinc/17/32/43/384173243.db2.gz HZWLOEXZZWASBH-YUMQZZPRSA-N -1 3 216.281 0.339 50 0 BCAAHM Nc1cc(=O)[n-]c(C2(N)CCCCC2)n1 ZINC000071859360 384387321 /nfs/dbraw/zinc/38/73/21/384387321.db2.gz JSRUCUYVQDGPJZ-UHFFFAOYSA-N -1 3 208.265 0.470 50 0 BCAAHM NS(=O)(=O)c1cc([O-])ccc1Cl ZINC000095720327 384389531 /nfs/dbraw/zinc/38/95/31/384389531.db2.gz OCYUYTAYUAHUNW-UHFFFAOYSA-N -1 3 207.638 0.693 50 0 BCAAHM CC(C)C(=O)N[C@H]1CCCN([C@@H](C)C(=O)[O-])C1 ZINC000236801975 384575406 /nfs/dbraw/zinc/57/54/06/384575406.db2.gz SWYKYEKWSBAUTE-UWVGGRQHSA-N -1 3 242.319 0.696 50 0 BCAAHM CCCC(=O)N[C@@H]1CCCN([C@@H](C)C(=O)[O-])C1 ZINC000236723899 384566268 /nfs/dbraw/zinc/56/62/68/384566268.db2.gz KJBVDKHOBMWFFZ-VHSXEESVSA-N -1 3 242.319 0.840 50 0 BCAAHM O=c1[n-]c(=O)c(Nc2ccccc2)c[nH]1 ZINC000100486590 384642859 /nfs/dbraw/zinc/64/28/59/384642859.db2.gz JGUKCLIEQQTBFX-UHFFFAOYSA-N -1 3 203.201 0.807 50 0 BCAAHM COC(=O)c1cc(-c2cnn(C)c2)[n-]n1 ZINC000223248786 386083494 /nfs/dbraw/zinc/08/34/94/386083494.db2.gz DKMJDSURIXVAKP-UHFFFAOYSA-N -1 3 206.205 0.597 50 0 BCAAHM C[N-]S(=O)(=O)c1cc(OC)c(OC)cc1F ZINC000027935193 386139207 /nfs/dbraw/zinc/13/92/07/386139207.db2.gz VPHUGKOGVZFTJD-UHFFFAOYSA-N -1 3 249.263 0.751 50 0 BCAAHM Cc1c[nH]c([C@H](C)NC(=O)c2cncc(=O)[n-]2)n1 ZINC000426728296 387588404 /nfs/dbraw/zinc/58/84/04/387588404.db2.gz OVWDACXLQPYYJM-ZETCQYMHSA-N -1 3 247.258 0.292 50 0 BCAAHM CC(C)(C)c1nnc(S(C)(=O)=O)[n-]1 ZINC000108350303 388620944 /nfs/dbraw/zinc/62/09/44/388620944.db2.gz LEEUWFBEQDNNMR-UHFFFAOYSA-N -1 3 203.267 0.506 50 0 BCAAHM CC(C)(C)c1n[n-]c(S(C)(=O)=O)n1 ZINC000108350303 388620945 /nfs/dbraw/zinc/62/09/45/388620945.db2.gz LEEUWFBEQDNNMR-UHFFFAOYSA-N -1 3 203.267 0.506 50 0 BCAAHM CN1CCN(c2nc3c(c(=O)[n-]2)CCCC3)CC1 ZINC000005051844 132317290 /nfs/dbraw/zinc/31/72/90/132317290.db2.gz SQCWABLHLAOJBR-UHFFFAOYSA-N -1 3 248.330 0.401 50 0 in-vitro BCAAHM C[C@H]1CN(c2ccc(C(=O)[O-])cn2)CCN1 ZINC000019850462 132327820 /nfs/dbraw/zinc/32/78/20/132327820.db2.gz UMKVSPPNHLWAEO-QMMMGPOBSA-N -1 3 221.260 0.578 50 0 BCAAHM CCC(=O)Nc1ccc2c(c1)C(=O)[N-]C2=O ZINC000004263834 168245236 /nfs/dbraw/zinc/24/52/36/168245236.db2.gz CLZBVEYDRTWLCB-UHFFFAOYSA-N -1 3 218.212 0.919 50 0 BCAAHM CCOC(=O)Cc1n[n-]c(-c2ccccn2)n1 ZINC000032598254 170235809 /nfs/dbraw/zinc/23/58/09/170235809.db2.gz DPLNPVJABPTLCX-UHFFFAOYSA-N -1 3 232.243 0.972 50 0 BCAAHM CCOC(=O)Cc1nnc(-c2ccccn2)[n-]1 ZINC000032598254 170235810 /nfs/dbraw/zinc/23/58/10/170235810.db2.gz DPLNPVJABPTLCX-UHFFFAOYSA-N -1 3 232.243 0.972 50 0 BCAAHM CCOC(=O)Cc1nc(-c2ccccn2)n[n-]1 ZINC000032598254 170235812 /nfs/dbraw/zinc/23/58/12/170235812.db2.gz DPLNPVJABPTLCX-UHFFFAOYSA-N -1 3 232.243 0.972 50 0 BCAAHM O=c1cc(-c2ccncc2)nc(N=[N+]([O-])O)[n-]1 ZINC000095481479 411681667 /nfs/dbraw/zinc/68/16/67/411681667.db2.gz FTMCGXRTJQQADA-UHFFFAOYSA-N -1 3 233.187 0.848 50 0 BCAAHM O=c1cc(-c2ccncc2)nc(N[N+](=O)[O-])[n-]1 ZINC000095481479 411681673 /nfs/dbraw/zinc/68/16/73/411681673.db2.gz FTMCGXRTJQQADA-UHFFFAOYSA-N -1 3 233.187 0.848 50 0 BCAAHM Cc1ccc(OCC(=O)[N-]c2nncn2C)cc1 ZINC000097379040 411702654 /nfs/dbraw/zinc/70/26/54/411702654.db2.gz LHDFILPKIYFCBO-UHFFFAOYSA-N -1 3 246.270 1.141 50 0 BCAAHM CN1CCN(C(=O)c2ccc([O-])cc2)CC1 ZINC000019837141 173072108 /nfs/dbraw/zinc/07/21/08/173072108.db2.gz NGNUDVSZXGEJKN-UHFFFAOYSA-N -1 3 220.272 0.780 50 0 in-vitro BCAAHM CN1CC[C@@H](O)N1C(=O)c1ccccc1[O-] ZINC000002870289 173128440 /nfs/dbraw/zinc/12/84/40/173128440.db2.gz XUEHUTJHFKPNAQ-SNVBAGLBSA-N -1 3 222.244 0.403 50 0 BCAAHM CN1CCc2nc(N)c(C(=O)[O-])cc2C1 ZINC000072207596 173173751 /nfs/dbraw/zinc/17/37/51/173173751.db2.gz NLQOBLRMWJXPJK-UHFFFAOYSA-N -1 3 207.233 0.350 50 0 BCAAHM CNC(=O)CNC(=O)c1cc(C)ccc1[O-] ZINC000037208134 173276696 /nfs/dbraw/zinc/27/66/96/173276696.db2.gz MQAZWZHUICHMEY-UHFFFAOYSA-N -1 3 222.244 0.176 50 0 BCAAHM CNCC(=O)Nc1ccccc1C(=O)[O-] ZINC000003311547 173334563 /nfs/dbraw/zinc/33/45/63/173334563.db2.gz HHGHJZGOXWJEGI-UHFFFAOYSA-N -1 3 208.217 0.543 50 0 BCAAHM COCCN1CCc2[nH]c(=S)[n-]c(=O)c2C1 ZINC000020131748 174316337 /nfs/dbraw/zinc/31/63/37/174316337.db2.gz KJDHAKQDXWRNMB-UHFFFAOYSA-N -1 3 241.316 0.849 50 0 BCAAHM COc1cc2c(cc1OC)C(=O)C(=O)[N-]2 ZINC000008472536 175023122 /nfs/dbraw/zinc/02/31/22/175023122.db2.gz HBNMEXSXIIAELS-UHFFFAOYSA-N -1 3 207.185 0.839 50 0 BCAAHM COc1ccc(Nc2cnnc(=O)[n-]2)cc1OC ZINC000005009337 175156647 /nfs/dbraw/zinc/15/66/47/175156647.db2.gz YIRRZRXHIALKRF-UHFFFAOYSA-N -1 3 248.242 0.926 50 0 BCAAHM COc1ccc(OC)c(Nc2cnnc(=O)[n-]2)c1 ZINC000005183622 175167492 /nfs/dbraw/zinc/16/74/92/175167492.db2.gz UVUJNFFBNVZXKK-UHFFFAOYSA-N -1 3 248.242 0.926 50 0 BCAAHM COc1ccc([C@@H](N)C(=O)[O-])cc1OC ZINC000003676817 175178975 /nfs/dbraw/zinc/17/89/75/175178975.db2.gz HVFSBZGHEZRVGA-SECBINFHSA-N -1 3 211.217 0.788 50 0 BCAAHM COc1ccc([C@@H](O)[C@@H](N)C(=O)[O-])cc1 ZINC000011887860 175181447 /nfs/dbraw/zinc/18/14/47/175181447.db2.gz YEMITEDRQMFNKS-RKDXNWHRSA-N -1 3 211.217 0.141 50 0 BCAAHM COc1ccc([C@@H]2NC(=O)[N-]C2=O)c(OC)c1 ZINC000049827927 175185550 /nfs/dbraw/zinc/18/55/50/175185550.db2.gz NYXXKWDVVAYKNX-VIFPVBQESA-N -1 3 236.227 0.584 50 0 BCAAHM COc1ccc([C@H]2NC(=O)[N-]C2=O)cc1F ZINC000083445765 175197995 /nfs/dbraw/zinc/19/79/95/175197995.db2.gz QISSMIRHADVASM-MRVPVSSYSA-N -1 3 224.191 0.715 50 0 BCAAHM COc1cccc(CNCC(=O)[O-])c1OC ZINC000036722930 175263433 /nfs/dbraw/zinc/26/34/33/175263433.db2.gz PEYALKSMYNSKRW-UHFFFAOYSA-N -1 3 225.244 0.878 50 0 BCAAHM COc1cccc2c1CC[C@]2(N)C(=O)[O-] ZINC000107442530 175302911 /nfs/dbraw/zinc/30/29/11/175302911.db2.gz MRHDPNNJYDWNLI-LLVKDONJSA-N -1 3 207.229 0.880 50 0 BCAAHM COc1nnc(NC(=O)c2cc[nH]c2C)[n-]1 ZINC000095995379 175395061 /nfs/dbraw/zinc/39/50/61/175395061.db2.gz VWEAROQWKYSRGY-UHFFFAOYSA-N -1 3 221.220 0.702 50 0 BCAAHM COc1nc(NC(=O)c2cc[nH]c2C)n[n-]1 ZINC000095995379 175395063 /nfs/dbraw/zinc/39/50/63/175395063.db2.gz VWEAROQWKYSRGY-UHFFFAOYSA-N -1 3 221.220 0.702 50 0 BCAAHM COc1n[n-]c(NC(=O)c2cc[nH]c2C)n1 ZINC000095995379 175395065 /nfs/dbraw/zinc/39/50/65/175395065.db2.gz VWEAROQWKYSRGY-UHFFFAOYSA-N -1 3 221.220 0.702 50 0 BCAAHM CS(=O)(=O)[N-]c1ccc2c(c1)COC2=O ZINC000000368251 175434214 /nfs/dbraw/zinc/43/42/14/175434214.db2.gz KKHBHZACNYKPCW-UHFFFAOYSA-N -1 3 227.241 0.729 50 0 BCAAHM CCc1c(C)nc(N2CCN(C)CC2)[n-]c1=O ZINC000006700605 536069671 /nfs/dbraw/zinc/06/96/71/536069671.db2.gz IFMGSLCREPSEBV-UHFFFAOYSA-N -1 3 236.319 0.393 50 0 BCAAHM CCn1nc(C(=O)[N-]c2cc(C)no2)ccc1=O ZINC000011780997 592740522 /nfs/dbraw/zinc/74/05/22/592740522.db2.gz XZTWFOIFUBNFOW-UHFFFAOYSA-N -1 3 248.242 0.812 50 0 BCAAHM O=C(NN1C(=O)CCC1=O)c1ccccc1[O-] ZINC000000437712 642775787 /nfs/dbraw/zinc/77/57/87/642775787.db2.gz AXFAMZYYBVZUDD-UHFFFAOYSA-N -1 3 234.211 0.186 50 0 BCAAHM COCCN1CCN(C2CC(C(=O)[O-])C2)CC1 ZINC000725376828 711664612 /nfs/dbraw/zinc/66/46/12/711664612.db2.gz FGCHTHZMUOHUNH-UHFFFAOYSA-N -1 3 242.319 0.114 50 0 BCAAHM CCC(CC)C(=O)Nc1c[nH]c(=O)[n-]c1=O ZINC000004384048 168340326 /nfs/dbraw/zinc/34/03/26/168340326.db2.gz HATYGQNLBCRZAD-UHFFFAOYSA-N -1 3 225.248 0.438 50 0 BCAAHM Nc1ccccc1C(=O)C[C@H](N)C(=O)[O-] ZINC000000895186 342694485 /nfs/dbraw/zinc/69/44/85/342694485.db2.gz YGPSJZOEDVAXAB-QMMMGPOBSA-N -1 3 208.217 0.254 50 0 endogenous,in-man BCAAHM CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000001532219 342702445 /nfs/dbraw/zinc/70/24/45/342702445.db2.gz LCPYQJIKPJDLLB-UWVGGRQHSA-N -1 3 244.335 0.975 50 0 endogenous,in-man BCAAHM O=C1[N-]C(=O)[C@@H](Cc2c[nH]c3ccccc23)N1 ZINC000002043051 342715275 /nfs/dbraw/zinc/71/52/75/342715275.db2.gz RUUREKIGAKIKIL-SNVBAGLBSA-N -1 3 229.239 0.918 50 0 BCAAHM Cc1c(Nc2nc([O-])cs2)cnn1C ZINC000004291270 342746213 /nfs/dbraw/zinc/74/62/13/342746213.db2.gz JHOJWBLXWGZWGU-UHFFFAOYSA-N -1 3 210.262 0.770 50 0 BCAAHM O=S(=O)([N-]c1ccccn1)N1CCOCC1 ZINC000004412586 342747701 /nfs/dbraw/zinc/74/77/01/342747701.db2.gz XVFKZRBGNZRKLL-UHFFFAOYSA-N -1 3 243.288 0.071 50 0 BCAAHM CC(C)(C)OC(=O)N1CC[C@@](N)(C(=O)[O-])C1 ZINC000002527609 342722703 /nfs/dbraw/zinc/72/27/03/342722703.db2.gz RBVXSBGDNJDEIF-JTQLQIEISA-N -1 3 230.264 0.409 50 0 BCAAHM O=c1[n-]cnc2c1nnn2-c1ccccc1 ZINC000019723832 342954322 /nfs/dbraw/zinc/95/43/22/342954322.db2.gz OVYUDMXZLUQNFP-UHFFFAOYSA-N -1 3 213.200 0.504 50 0 BCAAHM COC(=O)CN(C)C(=O)c1cccc([O-])c1 ZINC000019967250 342965013 /nfs/dbraw/zinc/96/50/13/342965013.db2.gz SIYGHEABEISEBF-UHFFFAOYSA-N -1 3 223.228 0.637 50 0 BCAAHM O=c1[n-]c(=S)[nH]cc1CN1CCOCC1 ZINC000020247027 342978577 /nfs/dbraw/zinc/97/85/77/342978577.db2.gz BGEPLLSIVTXHKF-UHFFFAOYSA-N -1 3 227.289 0.265 50 0 BCAAHM O=C([O-])[C@H]1CCN(Cc2cccnc2)C1 ZINC000020357868 342983541 /nfs/dbraw/zinc/98/35/41/342983541.db2.gz WKSFNEDEKZOVFN-JTQLQIEISA-N -1 3 206.245 0.988 50 0 BCAAHM Cc1cnc(C(=O)[N-]c2nncs2)cn1 ZINC000021214032 343007374 /nfs/dbraw/zinc/00/73/74/343007374.db2.gz VIERAFZDXOTRBK-UHFFFAOYSA-N -1 3 221.245 0.889 50 0 BCAAHM C[C@H]1C[C@H](O)N(C(=O)c2ccccc2[O-])N1C ZINC000005018920 343273860 /nfs/dbraw/zinc/27/38/60/343273860.db2.gz PYPWFUKDZYZBSY-KWQFWETISA-N -1 3 236.271 0.792 50 0 BCAAHM C[C@@H]1C[C@@H](O)N(C(=O)c2ccccc2[O-])N1C ZINC000005018922 343273884 /nfs/dbraw/zinc/27/38/84/343273884.db2.gz PYPWFUKDZYZBSY-LDYMZIIASA-N -1 3 236.271 0.792 50 0 BCAAHM C[C@]12CCCN1C[C@H](c1nn[n-]n1)OC2 ZINC000408494424 345377642 /nfs/dbraw/zinc/37/76/42/345377642.db2.gz MOUHKDWFGALGHN-VXNVDRBHSA-N -1 3 209.253 0.126 50 0 BCAAHM C[C@]12CCCN1C[C@H](c1nnn[n-]1)OC2 ZINC000408494424 345377643 /nfs/dbraw/zinc/37/76/43/345377643.db2.gz MOUHKDWFGALGHN-VXNVDRBHSA-N -1 3 209.253 0.126 50 0 BCAAHM C[C@@]12CCCN1C[C@@H](c1nn[n-]n1)OC2 ZINC000408494422 345377893 /nfs/dbraw/zinc/37/78/93/345377893.db2.gz MOUHKDWFGALGHN-CBAPKCEASA-N -1 3 209.253 0.126 50 0 BCAAHM C[C@@]12CCCN1C[C@@H](c1nnn[n-]1)OC2 ZINC000408494422 345377895 /nfs/dbraw/zinc/37/78/95/345377895.db2.gz MOUHKDWFGALGHN-CBAPKCEASA-N -1 3 209.253 0.126 50 0 BCAAHM CC(=O)Nc1nc2c(ncn2C(C)=O)c(=O)[n-]1 ZINC000000056839 346499600 /nfs/dbraw/zinc/49/96/00/346499600.db2.gz GILZZWCROUGLIS-UHFFFAOYSA-N -1 3 235.203 0.150 50 0 in-vitro BCAAHM Cc1ccccc1C(=O)Nc1c[nH]c(=O)[n-]c1=O ZINC000000103982 179252049 /nfs/dbraw/zinc/25/20/49/179252049.db2.gz WTKIGIBWHKTTLO-UHFFFAOYSA-N -1 3 245.238 0.624 50 0 BCAAHM Cc1noc(C)c1S(=O)(=O)[N-]C(C)C ZINC000006949097 490242310 /nfs/dbraw/zinc/24/23/10/490242310.db2.gz WLPNLAYOLPZSBK-UHFFFAOYSA-N -1 3 218.278 0.978 50 0 BCAAHM CC1(C)C[C@@H]1c1noc(C[N-]S(C)(=O)=O)n1 ZINC000225590747 350367623 /nfs/dbraw/zinc/36/76/23/350367623.db2.gz CFTJTZDZSSODEA-ZCFIWIBFSA-N -1 3 245.304 0.632 50 0 BCAAHM CCOc1cc([C@H]2NC(=O)[N-]C2=O)ccc1O ZINC000001516609 356197352 /nfs/dbraw/zinc/19/73/52/356197352.db2.gz AEEACPFQFRGUSY-SECBINFHSA-N -1 3 236.227 0.671 50 0 BCAAHM CCC[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)[O-] ZINC000004762722 356362530 /nfs/dbraw/zinc/36/25/30/356362530.db2.gz OEOQPSFHJDWVNT-DTWKUNHWSA-N -1 3 230.308 0.729 50 0 BCAAHM N[C@H](CCC(=O)[O-])C(=O)Nc1ccccc1 ZINC000004760513 356362593 /nfs/dbraw/zinc/36/25/93/356362593.db2.gz JMFXUTJZDSYTEC-SECBINFHSA-N -1 3 222.244 0.817 50 0 BCAAHM CCC[C@H](N)C(=O)N[C@H](C(=O)[O-])[C@@H](C)CC ZINC000004762027 356362628 /nfs/dbraw/zinc/36/26/28/356362628.db2.gz AICRNEMNHHFOHU-CIUDSAMLSA-N -1 3 230.308 0.729 50 0 BCAAHM COCCO[N-]C(=O)CCOCC(C)C ZINC000075093866 356821267 /nfs/dbraw/zinc/82/12/67/356821267.db2.gz FSFNEPYYIDXSSU-UHFFFAOYSA-N -1 3 219.281 0.743 50 0 BCAAHM Cc1[nH]c(=O)[n-]c(=O)c1NC(=O)C(C)(C)C ZINC000005955599 360500367 /nfs/dbraw/zinc/50/03/67/360500367.db2.gz SNHJHJZJOFSMTM-UHFFFAOYSA-N -1 3 225.248 0.356 50 0 BCAAHM COC(=O)[C@@H](CC(C)C)[N-]S(C)(=O)=O ZINC000006883778 361080256 /nfs/dbraw/zinc/08/02/56/361080256.db2.gz AFENROAROIEYET-SSDOTTSWSA-N -1 3 223.294 0.123 50 0 BCAAHM CCc1noc(Cc2c(C)nc(C)[n-]c2=O)n1 ZINC000019792690 367967298 /nfs/dbraw/zinc/96/72/98/367967298.db2.gz ONNROWKUJLUPJH-UHFFFAOYSA-N -1 3 234.259 0.923 50 0 BCAAHM Nc1ccc([N+](=O)[O-])cc1-c1nnn[n-]1 ZINC000034215944 368374886 /nfs/dbraw/zinc/37/48/86/368374886.db2.gz SDDIMKLGAFMEFG-UHFFFAOYSA-N -1 3 206.165 0.357 50 0 BCAAHM Nc1ccc([N+](=O)[O-])cc1-c1nn[n-]n1 ZINC000034215944 368374890 /nfs/dbraw/zinc/37/48/90/368374890.db2.gz SDDIMKLGAFMEFG-UHFFFAOYSA-N -1 3 206.165 0.357 50 0 BCAAHM O=C(C[C@@H]1NC(=O)[N-]C1=O)Nc1ccccc1 ZINC000000613556 182023998 /nfs/dbraw/zinc/02/39/98/182023998.db2.gz CLXCRCMVXJEEFP-QMMMGPOBSA-N -1 3 233.227 0.223 50 0 BCAAHM O=C(NC1CCCCC1)c1cc(=O)[n-]c(=O)[nH]1 ZINC000000801519 182113350 /nfs/dbraw/zinc/11/33/50/182113350.db2.gz WCGRNRHZLKSKCU-UHFFFAOYSA-N -1 3 237.259 0.126 50 0 BCAAHM O=C(NCc1ccccc1)c1c[n-]nn1 ZINC000048888816 182257410 /nfs/dbraw/zinc/25/74/10/182257410.db2.gz RWEZUMGQGUUTBY-UHFFFAOYSA-N -1 3 202.217 0.735 50 0 BCAAHM O=C(NCc1ccccc1)c1cnn[n-]1 ZINC000048888816 182257411 /nfs/dbraw/zinc/25/74/11/182257411.db2.gz RWEZUMGQGUUTBY-UHFFFAOYSA-N -1 3 202.217 0.735 50 0 BCAAHM O=C(NCc1ccccc1)c1cn[n-]n1 ZINC000048888816 182257412 /nfs/dbraw/zinc/25/74/12/182257412.db2.gz RWEZUMGQGUUTBY-UHFFFAOYSA-N -1 3 202.217 0.735 50 0 BCAAHM O=C(N[C@@H]1CCc2cccnc21)c1c[n-]nn1 ZINC000072172896 182313155 /nfs/dbraw/zinc/31/31/55/182313155.db2.gz FNELIPHEMSYFAW-MRVPVSSYSA-N -1 3 229.243 0.617 50 0 BCAAHM O=C(N[C@@H]1CCc2cccnc21)c1cnn[n-]1 ZINC000072172896 182313156 /nfs/dbraw/zinc/31/31/56/182313156.db2.gz FNELIPHEMSYFAW-MRVPVSSYSA-N -1 3 229.243 0.617 50 0 BCAAHM O=C(N[C@@H]1CCc2cccnc21)c1cn[n-]n1 ZINC000072172896 182313157 /nfs/dbraw/zinc/31/31/57/182313157.db2.gz FNELIPHEMSYFAW-MRVPVSSYSA-N -1 3 229.243 0.617 50 0 BCAAHM O=C(Nc1c[nH]c(=O)[n-]c1=O)C1CCCC1 ZINC000016650731 182346465 /nfs/dbraw/zinc/34/64/65/182346465.db2.gz GPOBCGHDKUXAEH-UHFFFAOYSA-N -1 3 223.232 0.192 50 0 BCAAHM O=C(Nc1ncccc1[O-])[C@@H]1CCCO1 ZINC000048421806 182399877 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/nfs/dbraw/zinc/84/67/11/383846711.db2.gz PHEBQPJGGMYVPA-ONEGZZNKSA-N -1 3 247.210 0.308 50 0 BCAAHM O=C([O-])CCCCCN[C@H]1CCS(=O)(=O)C1 ZINC000003160858 383999631 /nfs/dbraw/zinc/99/96/31/383999631.db2.gz CVVAWTGCHUBFBE-VIFPVBQESA-N -1 3 249.332 0.408 50 0 BCAAHM Cc1ccc([O-])c(CN[C@@H]2CCCCNC2=O)n1 ZINC000112716575 383945006 /nfs/dbraw/zinc/94/50/06/383945006.db2.gz UEHSRGRZWJTURA-SNVBAGLBSA-N -1 3 249.314 0.854 50 0 BCAAHM COC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000038996915 384098788 /nfs/dbraw/zinc/09/87/88/384098788.db2.gz XHDHEDITROOBDC-UHFFFAOYSA-N -1 3 204.189 0.653 50 0 BCAAHM COC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000038996915 384098792 /nfs/dbraw/zinc/09/87/92/384098792.db2.gz XHDHEDITROOBDC-UHFFFAOYSA-N -1 3 204.189 0.653 50 0 BCAAHM Cc1ccc([C@@H]2[N-]S(=O)(=O)N=C2N)cc1 ZINC000005092409 384101946 /nfs/dbraw/zinc/10/19/46/384101946.db2.gz HINBIMPVYOXDFH-QMMMGPOBSA-N -1 3 225.273 0.451 50 0 BCAAHM CC(C)[C@@H](N)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000005274102 384108117 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ZINC000004827240 346608160 /nfs/dbraw/zinc/60/81/60/346608160.db2.gz SQCUZZQJVWBKED-UHFFFAOYSA-N -1 3 206.205 0.278 50 0 BCAAHM N[C@@H](CNC(=O)OCc1ccccc1)C(=O)[O-] ZINC000039237143 349285924 /nfs/dbraw/zinc/28/59/24/349285924.db2.gz MUYNUUBAUQDGML-VIFPVBQESA-N -1 3 238.243 0.325 50 0 BCAAHM Cc1nc(NC2=NCC(=O)[N-]2)nc2ccccc12 ZINC000019691305 180016589 /nfs/dbraw/zinc/01/65/89/180016589.db2.gz JPPSNJFYSHCUSI-UHFFFAOYSA-N -1 3 241.254 0.836 50 0 BCAAHM C[C@H](CCC(=O)[O-])N1CCN(C)CC1 ZINC000022926557 188109303 /nfs/dbraw/zinc/10/93/03/188109303.db2.gz AULHAHRISZYSAQ-SECBINFHSA-N -1 3 200.282 0.487 50 0 BCAAHM Nc1ccncc1-c1cnc(C(=O)[O-])nc1 ZINC000675068962 538497465 /nfs/dbraw/zinc/49/74/65/538497465.db2.gz ABLRWHUBFZSCTK-UHFFFAOYSA-N -1 3 216.200 0.649 50 0 BCAAHM Cc1ccc(NC(=O)[N-]C(N)=N[N+](=O)[O-])cc1 ZINC000006212777 357190077 /nfs/dbraw/zinc/19/00/77/357190077.db2.gz HSYHYWORUREYIL-UHFFFAOYSA-N -1 3 237.219 0.833 50 0 BCAAHM CN(C)CCNC=C1SC(=S)[N-]C1=O ZINC000028614999 358033986 /nfs/dbraw/zinc/03/39/86/358033986.db2.gz REKFOAWUZYLCCJ-WAYWQWQTSA-N -1 3 231.346 0.967 50 0 BCAAHM NC(=O)c1ccccc1Nc1nc([O-])cs1 ZINC000016789972 181306669 /nfs/dbraw/zinc/30/66/69/181306669.db2.gz SAZABXVJPTYWQK-UHFFFAOYSA-N -1 3 235.268 0.827 50 0 BCAAHM NC(=O)c1nnsc1[N-]C(=O)C(F)(F)F ZINC000001417064 181314228 /nfs/dbraw/zinc/31/42/28/181314228.db2.gz PGDMTMZHSBBVMS-UHFFFAOYSA-N -1 3 240.166 0.138 50 0 BCAAHM NC(N)Cc1c[nH]c2c1cccc2C(=O)[O-] ZINC000031425427 181323910 /nfs/dbraw/zinc/32/39/10/181323910.db2.gz RYFAPKOHZNIPIK-UHFFFAOYSA-N -1 3 219.244 0.652 50 0 BCAAHM COc1cc(S(N)(=O)=O)ccc1[O-] ZINC000117178619 541313829 /nfs/dbraw/zinc/31/38/29/541313829.db2.gz NZXJVWINIAGNDK-UHFFFAOYSA-N -1 3 203.219 0.048 50 0 BCAAHM CO[C@H]1CN(Cc2nc(C)ccc2[O-])C[C@@H]1O ZINC000584899354 369046330 /nfs/dbraw/zinc/04/63/30/369046330.db2.gz HSPYRMIPAAFDPR-RYUDHWBXSA-N -1 3 238.287 0.287 50 0 BCAAHM CNS(=O)(=O)c1c(C)cc([O-])cc1C ZINC000230551975 369447616 /nfs/dbraw/zinc/44/76/16/369447616.db2.gz CZHQRBMMOIEIKZ-UHFFFAOYSA-N -1 3 215.274 0.917 50 0 BCAAHM O=C(Cc1cn2ccsc2n1)Nc1nnc[n-]1 ZINC000103078800 182059430 /nfs/dbraw/zinc/05/94/30/182059430.db2.gz RYYOVIYLJAUNLM-UHFFFAOYSA-N -1 3 248.271 0.695 50 0 BCAAHM O=C(Cn1ccnn1)Nc1cc(F)ccc1[O-] ZINC000089769655 182071174 /nfs/dbraw/zinc/07/11/74/182071174.db2.gz RWFCHRAZSPITTH-UHFFFAOYSA-N -1 3 236.206 0.762 50 0 BCAAHM O=C(Cn1cnnn1)Nc1cc(F)ccc1[O-] ZINC000095443641 182073633 /nfs/dbraw/zinc/07/36/33/182073633.db2.gz WUWAYUKOWRZEPV-UHFFFAOYSA-N -1 3 237.194 0.157 50 0 BCAAHM O=C(NC1CC1)c1ccc(-c2nnn[n-]2)cc1 ZINC000025439518 182099356 /nfs/dbraw/zinc/09/93/56/182099356.db2.gz VMDCISRXMOIGBE-UHFFFAOYSA-N -1 3 229.243 0.759 50 0 BCAAHM O=C(NC1CC1)c1ccc(-c2nn[n-]n2)cc1 ZINC000025439518 182099357 /nfs/dbraw/zinc/09/93/57/182099357.db2.gz VMDCISRXMOIGBE-UHFFFAOYSA-N -1 3 229.243 0.759 50 0 BCAAHM O=C(NCCOCCO)c1ccccc1[O-] ZINC000040461866 182198274 /nfs/dbraw/zinc/19/82/74/182198274.db2.gz NKCSMUVCBCJVMC-UHFFFAOYSA-N -1 3 225.244 0.131 50 0 BCAAHM O=C([N-]c1ccno1)NN1CCOCC1 ZINC000000122429 182389418 /nfs/dbraw/zinc/38/94/18/182389418.db2.gz ZYUYTKQZHVDDII-UHFFFAOYSA-N -1 3 212.209 0.043 50 0 BCAAHM O=C1[N-]C(=O)[C@]2(CCOc3ccc(F)cc32)N1 ZINC000002574862 182794280 /nfs/dbraw/zinc/79/42/80/182794280.db2.gz LXANPKRCLVQAOG-LLVKDONJSA-N -1 3 236.202 0.643 50 0 in-vitro BCAAHM O=c1[n-]c2c3ccccc3nc(=S)n2[nH]1 ZINC000101319713 183009879 /nfs/dbraw/zinc/00/98/79/183009879.db2.gz HPMIWFYEPBWMBN-UHFFFAOYSA-N -1 3 218.241 0.860 50 0 BCAAHM O=c1ncc(I)c[n-]1 ZINC000012958973 183012110 /nfs/dbraw/zinc/01/21/10/183012110.db2.gz PVHCYDBPRLPQMP-UHFFFAOYSA-N -1 3 221.985 0.375 50 0 BCAAHM CCCCc1c(COC)nc(N)[n-]c1=O ZINC000008618109 169017511 /nfs/dbraw/zinc/01/75/11/169017511.db2.gz MTBAXQNZHKKRDV-UHFFFAOYSA-N -1 3 211.265 0.841 50 0 BCAAHM CCCCn1c2nc(N)sc2c(=O)[n-]c1=O ZINC000004843485 169032358 /nfs/dbraw/zinc/03/23/58/169032358.db2.gz IFARPIXDXIDMDO-UHFFFAOYSA-N -1 3 240.288 0.529 50 0 BCAAHM C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)[O-] ZINC000001605731 383912199 /nfs/dbraw/zinc/91/21/99/383912199.db2.gz MIDZLCFIAINOQN-WPRPVWTQSA-N -1 3 236.271 0.146 50 0 endogenous,in-man BCAAHM C[C@]1(c2ccc(N)cc2)NC(=O)[N-]C1=O ZINC000001763094 383935486 /nfs/dbraw/zinc/93/54/86/383935486.db2.gz YQHYBOZXXRPFTM-SNVBAGLBSA-N -1 3 205.217 0.323 50 0 BCAAHM Cc1cccc([C@@H]2[N-]S(=O)(=O)N=C2N)c1 ZINC000008828691 383966373 /nfs/dbraw/zinc/96/63/73/383966373.db2.gz KNTXPVGKGICEQH-QMMMGPOBSA-N -1 3 225.273 0.241 50 0 BCAAHM CS(=O)(=O)Nc1ccc(-c2nnn[n-]2)cc1 ZINC000090556717 384060047 /nfs/dbraw/zinc/06/00/47/384060047.db2.gz XRVKANXVOQNJPL-UHFFFAOYSA-N -1 3 239.260 0.238 50 0 BCAAHM Cc1ccc(NC(=O)C[C@@H]2NC(=O)[N-]C2=O)cc1 ZINC000002699275 384180688 /nfs/dbraw/zinc/18/06/88/384180688.db2.gz MGIFJVPKPKIFQR-VIFPVBQESA-N -1 3 247.254 0.532 50 0 BCAAHM CS(=O)(=O)[N-]c1ccc(C(N)=O)cc1F ZINC000118302924 384198068 /nfs/dbraw/zinc/19/80/68/384198068.db2.gz IJSKNQSSWCUHEI-UHFFFAOYSA-N -1 3 232.236 0.296 50 0 BCAAHM C[N-]S(=O)(=O)c1cc(F)ccc1OC ZINC000010301777 384272962 /nfs/dbraw/zinc/27/29/62/384272962.db2.gz YUFGZRGKZKRBGS-UHFFFAOYSA-N -1 3 219.237 0.742 50 0 BCAAHM Cn1cnnc1[N-]C(=O)C(C)(Cl)Cl ZINC000157258198 384292703 /nfs/dbraw/zinc/29/27/03/384292703.db2.gz GMXHMADVXGDVQF-UHFFFAOYSA-N -1 3 223.063 0.947 50 0 BCAAHM Cn1nccc1-c1nc2cnn(C)c2c(=O)[n-]1 ZINC000016971229 384475848 /nfs/dbraw/zinc/47/58/48/384475848.db2.gz FNOPNFJSKGVHQP-UHFFFAOYSA-N -1 3 230.231 0.057 50 0 BCAAHM O=C(Nc1ncccc1[O-])c1cnccn1 ZINC000021901760 384702617 /nfs/dbraw/zinc/70/26/17/384702617.db2.gz KVRCUXWBZGREIV-UHFFFAOYSA-N -1 3 216.200 0.830 50 0 BCAAHM CO[N-]C(=O)CCCc1ccc2[nH]c(=O)[nH]c2c1 ZINC000078550018 384893018 /nfs/dbraw/zinc/89/30/18/384893018.db2.gz OJEQQRJCRXJWQL-UHFFFAOYSA-N -1 3 249.270 0.857 50 0 BCAAHM CCCn1c2c([nH]c1=S)n(C)c(=O)[n-]c2=O ZINC000100499399 385091816 /nfs/dbraw/zinc/09/18/16/385091816.db2.gz MYKSZEXFUYXPKE-UHFFFAOYSA-N -1 3 240.288 0.122 50 0 BCAAHM CC(C)CCNC(=O)Nc1c[nH]c(=O)[n-]c1=O ZINC000020945712 385678830 /nfs/dbraw/zinc/67/88/30/385678830.db2.gz RLBVATPHRRNPOF-UHFFFAOYSA-N -1 3 240.263 0.231 50 0 BCAAHM Nn1c(=S)[n-]nc1SCc1ccncc1 ZINC000005814207 385768717 /nfs/dbraw/zinc/76/87/17/385768717.db2.gz SDCCFGGMUIOZJZ-UHFFFAOYSA-N -1 3 239.329 0.968 50 0 BCAAHM Cc1ccc(S(=O)(=O)[N-][C@@H](C)C(N)=O)o1 ZINC000330659747 386814113 /nfs/dbraw/zinc/81/41/13/386814113.db2.gz RPRHXTNHTMXZPQ-LURJTMIESA-N -1 3 232.261 0.790 50 0 BCAAHM CCC[C@H](N)C(=O)N[C@@H](C(=O)[O-])[C@H](C)CC ZINC000101134630 387300327 /nfs/dbraw/zinc/30/03/27/387300327.db2.gz AICRNEMNHHFOHU-HRDYMLBCSA-N -1 3 230.308 0.729 50 0 BCAAHM CCCCOC(=O)c1cc(=O)[n-]c(=O)[nH]1 ZINC000001665113 387303679 /nfs/dbraw/zinc/30/36/79/387303679.db2.gz AKSYFXKHZGSZNB-UHFFFAOYSA-N -1 3 212.205 0.432 50 0 BCAAHM CN(C)CCN(CC(=O)[O-])C(=O)[C@H]1CC12CC2 ZINC000426442019 387570174 /nfs/dbraw/zinc/57/01/74/387570174.db2.gz UEDNKUWTTAHKCG-SECBINFHSA-N -1 3 240.303 0.261 50 0 BCAAHM Cc1noc(C)c1S(=O)(=O)[N-]C1CC1 ZINC000007375452 388084500 /nfs/dbraw/zinc/08/45/00/388084500.db2.gz FCTMHTDVAUPDIF-UHFFFAOYSA-N -1 3 216.262 0.732 50 0 BCAAHM Cc1ccc([O-])c(CNc2ncnn2C)n1 ZINC000162136445 388347703 /nfs/dbraw/zinc/34/77/03/388347703.db2.gz ALPROMMXSNPMSO-UHFFFAOYSA-N -1 3 219.248 0.836 50 0 BCAAHM NCc1cc(=O)[n-]c(-c2ccsc2)n1 ZINC000032517904 388398539 /nfs/dbraw/zinc/39/85/39/388398539.db2.gz CGOXVLZYTYARKA-UHFFFAOYSA-N -1 3 207.258 0.957 50 0 BCAAHM CN1CC[C@](NC(=O)OC(C)(C)C)(C(=O)[O-])C1 ZINC000069550336 388682469 /nfs/dbraw/zinc/68/24/69/388682469.db2.gz ZODJPPKRQHLVLG-LLVKDONJSA-N -1 3 244.291 0.670 50 0 BCAAHM CC(C)(C)C(=O)N1CC(n2c([O-])coc2=O)C1 ZINC000252572617 388646630 /nfs/dbraw/zinc/64/66/30/388646630.db2.gz ZNEGBUVHFTWVRT-UHFFFAOYSA-N -1 3 240.259 0.222 50 0 BCAAHM O=C([O-])c1ccc(N2CCNCC2)cc1F ZINC000042684470 132352621 /nfs/dbraw/zinc/35/26/21/132352621.db2.gz JZTCFAZOXFQJEN-UHFFFAOYSA-N -1 3 224.235 0.934 50 0 BCAAHM O=C([O-])c1ccccc1N1CCNCC1 ZINC000002384278 132314893 /nfs/dbraw/zinc/31/48/93/132314893.db2.gz ZYLZQIMSYNAILC-UHFFFAOYSA-N -1 3 206.245 0.794 50 0 BCAAHM C[C@@H]1CCCN(c2nc(N)cc(=O)[n-]2)C1 ZINC000015109429 132322754 /nfs/dbraw/zinc/32/27/54/132322754.db2.gz MJZFRRUTCMKNBI-SSDOTTSWSA-N -1 3 208.265 0.588 50 0 BCAAHM C[C@@H]1CN(c2ccc(C(=O)[O-])cn2)CCN1 ZINC000019850458 132327838 /nfs/dbraw/zinc/32/78/38/132327838.db2.gz UMKVSPPNHLWAEO-MRVPVSSYSA-N -1 3 221.260 0.578 50 0 BCAAHM O=C([O-])c1cccnc1N1CCNCC1 ZINC000019850336 132327843 /nfs/dbraw/zinc/32/78/43/132327843.db2.gz BCDHEUBISMKPOQ-UHFFFAOYSA-N -1 3 207.233 0.189 50 0 BCAAHM O=C([O-])c1ccc(N2CCNCC2)nc1 ZINC000019850424 132327847 /nfs/dbraw/zinc/32/78/47/132327847.db2.gz UMYHUVUKIGFYAI-UHFFFAOYSA-N -1 3 207.233 0.189 50 0 BCAAHM CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC)C(=O)[O-] ZINC000025625190 397931416 /nfs/dbraw/zinc/93/14/16/397931416.db2.gz ATPZPVLWNRXAJS-FXQIFTODSA-N -1 3 216.281 0.339 50 0 BCAAHM CC[N-]S(=O)(=O)c1cncc(F)c1 ZINC000044260907 170136927 /nfs/dbraw/zinc/13/69/27/170136927.db2.gz YKBNQAJHOJFOSN-UHFFFAOYSA-N -1 3 204.226 0.519 50 0 BCAAHM CN(C)C(=O)COC(=O)c1ccc([O-])cc1O ZINC000003358117 172373340 /nfs/dbraw/zinc/37/33/40/172373340.db2.gz QVHDVFLOCBLGNU-UHFFFAOYSA-N -1 3 239.227 0.343 50 0 BCAAHM CN1CCN(C2CCC(C(=O)[O-])CC2)CC1 ZINC000082656502 173077590 /nfs/dbraw/zinc/07/75/90/173077590.db2.gz LDQMJMNKTMZGEP-UHFFFAOYSA-N -1 3 226.320 0.877 50 0 BCAAHM CNC(=O)[C@H]1CCCN1C(=O)c1ccccc1[O-] ZINC000048193436 173307190 /nfs/dbraw/zinc/30/71/90/173307190.db2.gz MDIYQNQWVYTYJB-SNVBAGLBSA-N -1 3 248.282 0.743 50 0 BCAAHM C[N-]S(=O)(=O)c1ccsc1C(=O)NC ZINC000015109461 173316121 /nfs/dbraw/zinc/31/61/21/173316121.db2.gz HQOOOXCAZQKTTH-UHFFFAOYSA-N -1 3 234.302 0.016 50 0 BCAAHM COc1cc(OC)cc([C@@H]2NC(=O)[N-]C2=O)c1 ZINC000006380616 175011020 /nfs/dbraw/zinc/01/10/20/175011020.db2.gz QFRGVTJEJUFFMW-VIFPVBQESA-N -1 3 236.227 0.584 50 0 BCAAHM COc1ccc(Cc2c([O-])nc(N)[nH]c2=O)cc1 ZINC000010013032 175117955 /nfs/dbraw/zinc/11/79/55/175117955.db2.gz WUUAOXNTCQWTOU-UHFFFAOYSA-N -1 3 247.254 0.657 50 0 BCAAHM COc1ccc(OC)c2c1[N-]C(=O)C2=O ZINC000022214697 175170861 /nfs/dbraw/zinc/17/08/61/175170861.db2.gz UODYFWCLDYDKTE-UHFFFAOYSA-N -1 3 207.185 0.839 50 0 BCAAHM COc1ccc([C@@H]2NC(=O)[N-]C2=O)cc1F ZINC000083445769 175185576 /nfs/dbraw/zinc/18/55/76/175185576.db2.gz QISSMIRHADVASM-QMMMGPOBSA-N -1 3 224.191 0.715 50 0 BCAAHM COc1ccc2c(c1)[C@@]1(CC2)NC(=O)[N-]C1=O ZINC000026496107 175215743 /nfs/dbraw/zinc/21/57/43/175215743.db2.gz YNYCZKURJIXZRV-GFCCVEGCSA-N -1 3 232.239 0.676 50 0 BCAAHM COc1ccc2c(c1)[C@]1(CC2)NC(=O)[N-]C1=O ZINC000026496111 175217362 /nfs/dbraw/zinc/21/73/62/175217362.db2.gz YNYCZKURJIXZRV-LBPRGKRZSA-N -1 3 232.239 0.676 50 0 BCAAHM C[C@@H](c1ccccc1)[C@@H]1NC(=O)[N-]C1=O ZINC000001563569 176023016 /nfs/dbraw/zinc/02/30/16/176023016.db2.gz HHQAGLBRUUDKPF-CBAPKCEASA-N -1 3 204.229 0.998 50 0 BCAAHM C[C@H](OC(=O)c1ccc([O-])cc1)C(N)=O ZINC000003507851 177020320 /nfs/dbraw/zinc/02/03/20/177020320.db2.gz OXWOUUKCJICYQX-LURJTMIESA-N -1 3 209.201 0.423 50 0 BCAAHM CC(C)C[C@@H](N)C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000001605718 322810464 /nfs/dbraw/zinc/81/04/64/322810464.db2.gz MDSUKZSLOATHMH-BDAKNGLRSA-N -1 3 230.308 0.585 50 0 endogenous,in-man BCAAHM C/C=C/[C@@H]1SC([N-]C(C)=O)=NN1C(C)=O ZINC000670418711 488185198 /nfs/dbraw/zinc/18/51/98/488185198.db2.gz VJXKLJNKDVSRAV-ZJELKQJVSA-N -1 3 227.289 0.891 50 0 BCAAHM CCCCc1cc(=O)[n-]c(N2CCOCC2)n1 ZINC000041194168 535078926 /nfs/dbraw/zinc/07/89/26/535078926.db2.gz OGAOBCAJSBXNNS-UHFFFAOYSA-N -1 3 237.303 0.949 50 0 BCAAHM Cc1nonc1C[N-]S(=O)(=O)CC(C)C ZINC000742326745 585124608 /nfs/dbraw/zinc/12/46/08/585124608.db2.gz YQKYMOOGIRMWSJ-UHFFFAOYSA-N -1 3 233.293 0.453 50 0 BCAAHM CCOc1ccc(-c2nnn[n-]2)cc1N ZINC000095176382 635435148 /nfs/dbraw/zinc/43/51/48/635435148.db2.gz NDEOGYQCGJHAJV-UHFFFAOYSA-N -1 3 205.221 0.848 50 0 BCAAHM CCOc1ccc(-c2nn[n-]n2)cc1N ZINC000095176382 635435162 /nfs/dbraw/zinc/43/51/62/635435162.db2.gz NDEOGYQCGJHAJV-UHFFFAOYSA-N -1 3 205.221 0.848 50 0 BCAAHM 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711664735 /nfs/dbraw/zinc/66/47/35/711664735.db2.gz UEUDRRSGARKVSC-UHFFFAOYSA-N -1 3 239.296 0.951 50 0 BCAAHM O=S(=O)(C=C([O-])c1ccccc1)NCCF ZINC000725375437 712089728 /nfs/dbraw/zinc/08/97/28/712089728.db2.gz GCMDCKQONNWSGZ-UHFFFAOYSA-N -1 3 245.275 0.758 50 0 BCAAHM Cc1cc(NC(=O)c2cc(=O)[n-]cn2)no1 ZINC000225523651 178150143 /nfs/dbraw/zinc/15/01/43/178150143.db2.gz JGVXLWVVWREPSJ-UHFFFAOYSA-N -1 3 220.188 0.731 50 0 BCAAHM Cc1cc([N-]C(=O)c2nc3ncccn3n2)no1 ZINC000000339022 178153194 /nfs/dbraw/zinc/15/31/94/178153194.db2.gz QQWZYIHYACFXRX-UHFFFAOYSA-N -1 3 244.214 0.673 50 0 BCAAHM COC(=O)Nc1ccc2c(c1)C(=O)[N-]C2=O ZINC000000118620 342675415 /nfs/dbraw/zinc/67/54/15/342675415.db2.gz NXNZPCBOPFKGKS-UHFFFAOYSA-N -1 3 220.184 0.749 50 0 BCAAHM O=c1cc(CSc2ccccn2)[nH]c(=O)[n-]1 ZINC000000118749 342675445 /nfs/dbraw/zinc/67/54/45/342675445.db2.gz CPUPDLKSBBVRCC-UHFFFAOYSA-N -1 3 235.268 0.751 50 0 BCAAHM CCCn1nnc([N-]C(=O)c2ccco2)n1 ZINC000000470792 342688316 /nfs/dbraw/zinc/68/83/16/342688316.db2.gz DFAKOYAKHWMEQD-UHFFFAOYSA-N -1 3 221.220 0.928 50 0 BCAAHM CSCC[C@@H](NC(=O)[C@H](N)C(C)C)C(=O)[O-] ZINC000001601798 342705507 /nfs/dbraw/zinc/70/55/07/342705507.db2.gz YSGSDAIMSCVPHG-HTQZYQBOSA-N -1 3 248.348 0.292 50 0 endogenous,in-man BCAAHM O=C1[N-]C(=O)[C@]2(CCOc3ccccc32)N1 ZINC000003268279 342731854 /nfs/dbraw/zinc/73/18/54/342731854.db2.gz YEGZRRJAGUJLDV-LLVKDONJSA-N -1 3 218.212 0.504 50 0 BCAAHM CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000004899618 342754028 /nfs/dbraw/zinc/75/40/28/342754028.db2.gz GIAZPLMMQOERPN-YUMQZZPRSA-N -1 3 214.265 0.045 50 0 endogenous,in-man BCAAHM O=S(=O)(c1ccc([O-])cc1)N1CCOCC1 ZINC000006787007 342783135 /nfs/dbraw/zinc/78/31/35/342783135.db2.gz LYIHIMLRHVZNJK-UHFFFAOYSA-N -1 3 243.284 0.413 50 0 BCAAHM O=c1[n-]cnc2c1nnn2Cc1ccccc1 ZINC000013118631 342863580 /nfs/dbraw/zinc/86/35/80/342863580.db2.gz GKILZMOZUNSGBZ-UHFFFAOYSA-N -1 3 227.227 0.563 50 0 BCAAHM C[N-]S(=O)(=O)c1ccc(OC)cc1F ZINC000306214748 398323286 /nfs/dbraw/zinc/32/32/86/398323286.db2.gz ZRAADEHFXFFSKZ-UHFFFAOYSA-N -1 3 219.237 0.742 50 0 BCAAHM Cc1[nH]c(=S)[n-]c(=O)c1CCCO ZINC000017150154 342921211 /nfs/dbraw/zinc/92/12/11/342921211.db2.gz RDCFKNCREFIGFK-UHFFFAOYSA-N -1 3 200.263 0.666 50 0 BCAAHM C[C@H](O)CCn1[n-]c(=O)c2ccccc2c1=O ZINC000019864977 342959837 /nfs/dbraw/zinc/95/98/37/342959837.db2.gz DVKVMQBJHBRACH-QMMMGPOBSA-N -1 3 234.255 0.873 50 0 BCAAHM Cc1nc(C)c(CC(=O)NC2CCCC2)c(=O)[n-]1 ZINC000019937371 342963540 /nfs/dbraw/zinc/96/35/40/342963540.db2.gz BRSOQTXFNXDKKJ-UHFFFAOYSA-N -1 3 249.314 0.988 50 0 BCAAHM Nc1ccccc1SCc1cc(=O)[n-]c(=O)[nH]1 ZINC000020031281 342966659 /nfs/dbraw/zinc/96/66/59/342966659.db2.gz GNMDADQGWSRFFB-UHFFFAOYSA-N -1 3 249.295 0.938 50 0 BCAAHM COC(=O)c1cnc(=O)[n-]c1C(F)(F)F ZINC000030714921 343195842 /nfs/dbraw/zinc/19/58/42/343195842.db2.gz WRCKVJJFKYULAL-UHFFFAOYSA-N -1 3 222.122 0.988 50 0 BCAAHM O=C1CN(CCc2ccccc2)C(=O)[N-]1 ZINC000032627203 343238926 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/nfs/dbraw/zinc/68/52/51/345685251.db2.gz XHQVSPFDNGVAGH-ZETCQYMHSA-N -1 3 218.216 0.582 50 0 BCAAHM COC(=O)CCn1[n-]c(=O)c2ccccc2c1=O ZINC000000308821 345825984 /nfs/dbraw/zinc/82/59/84/345825984.db2.gz UARDXYNKCIPWFM-UHFFFAOYSA-N -1 3 248.238 0.665 50 0 BCAAHM Fc1ccc(-c2nnn(Cc3nnn[n-]3)n2)cc1 ZINC000006557432 346651894 /nfs/dbraw/zinc/65/18/94/346651894.db2.gz GDMPGQUKAKGMEX-UHFFFAOYSA-N -1 3 246.209 0.041 50 0 BCAAHM c1nc2ccccc2n1Cc1nnn[n-]1 ZINC000095251150 347259950 /nfs/dbraw/zinc/25/99/50/347259950.db2.gz IKDMBSDNWQZGQO-UHFFFAOYSA-N -1 3 200.205 0.598 50 0 BCAAHM c1nc2ccccc2n1Cc1nn[n-]n1 ZINC000095251150 347259952 /nfs/dbraw/zinc/25/99/52/347259952.db2.gz IKDMBSDNWQZGQO-UHFFFAOYSA-N -1 3 200.205 0.598 50 0 BCAAHM Cn1cnnc1NC(=O)c1ccc2n[n-]nc2c1 ZINC000170598378 180795745 /nfs/dbraw/zinc/79/57/45/180795745.db2.gz RTEMYFCBVWMZKF-UHFFFAOYSA-N -1 3 243.230 0.339 50 0 BCAAHM CC(C)C[C@H](NC(=O)[C@H](N)C(C)C)C(=O)[O-] ZINC000001605721 353434875 /nfs/dbraw/zinc/43/48/75/353434875.db2.gz XCTHZFGSVQBHBW-DTWKUNHWSA-N -1 3 230.308 0.585 50 0 endogenous,in-man BCAAHM NC(N)=Nc1nc([O-])c(Cc2ccccc2)s1 ZINC000096892600 181190005 /nfs/dbraw/zinc/19/00/05/181190005.db2.gz MVSGCLHOYSDVDM-QMMMGPOBSA-N -1 3 248.311 0.710 50 0 BCAAHM NC(=O)C1CCN(C(=O)c2ccccc2[O-])CC1 ZINC000006668527 181216389 /nfs/dbraw/zinc/21/63/89/181216389.db2.gz RLCFTIDNMCLRBP-UHFFFAOYSA-N -1 3 248.282 0.730 50 0 BCAAHM CCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000004762717 356362736 /nfs/dbraw/zinc/36/27/36/356362736.db2.gz OEOQPSFHJDWVNT-IUCAKERBSA-N -1 3 230.308 0.729 50 0 BCAAHM CC(C)(c1ccc(O)cc1)[C@@H]1NC(=O)[N-]C1=O ZINC000071774290 200661072 /nfs/dbraw/zinc/66/10/72/200661072.db2.gz PENZKJKWUSDSRC-SECBINFHSA-N -1 3 234.255 0.878 50 0 BCAAHM O=C(NCCCC[C@H]1CCCO1)c1c[n-]nn1 ZINC000584895644 369042245 /nfs/dbraw/zinc/04/22/45/369042245.db2.gz PDSCSJXVJXWJLP-VIFPVBQESA-N -1 3 238.291 0.884 50 0 BCAAHM O=C(NCCCC[C@H]1CCCO1)c1cnn[n-]1 ZINC000584895644 369042250 /nfs/dbraw/zinc/04/22/50/369042250.db2.gz PDSCSJXVJXWJLP-VIFPVBQESA-N -1 3 238.291 0.884 50 0 BCAAHM O=C(NCCCC[C@H]1CCCO1)c1cn[n-]n1 ZINC000584895644 369042254 /nfs/dbraw/zinc/04/22/54/369042254.db2.gz PDSCSJXVJXWJLP-VIFPVBQESA-N -1 3 238.291 0.884 50 0 BCAAHM Nc1nccnc1C(=O)[N-]c1nncs1 ZINC000021215704 181804680 /nfs/dbraw/zinc/80/46/80/181804680.db2.gz LSMFTDINTWQEMO-UHFFFAOYSA-N -1 3 222.233 0.163 50 0 BCAAHM O=C(Cc1ccccc1)Nc1c[nH]c(=O)[n-]c1=O ZINC000000182065 182044026 /nfs/dbraw/zinc/04/40/26/182044026.db2.gz JRGQCFMDNNNCAN-UHFFFAOYSA-N -1 3 245.238 0.244 50 0 BCAAHM Cc1cc(C)[n-]c(=NN2C(=O)C=CC2=O)n1 ZINC000009332496 373977454 /nfs/dbraw/zinc/97/74/54/373977454.db2.gz BMVFUPMFDXZCPE-UHFFFAOYSA-N -1 3 218.216 0.345 50 0 BCAAHM O=C(NCc1ncccc1[O-])c1cnsn1 ZINC000225410224 182274364 /nfs/dbraw/zinc/27/43/64/182274364.db2.gz XBEDDIMACNHSQQ-UHFFFAOYSA-N -1 3 236.256 0.569 50 0 BCAAHM O=c1nncc(Nc2ccc3c(c2)OCCO3)[n-]1 ZINC000011903623 183009543 /nfs/dbraw/zinc/00/95/43/183009543.db2.gz VOZNLHTYNAINLZ-UHFFFAOYSA-N -1 3 246.226 0.680 50 0 BCAAHM O=c1nncc(Nc2cccc(O)c2)[n-]1 ZINC000011991504 183010237 /nfs/dbraw/zinc/01/02/37/183010237.db2.gz YMNQPOPPFGURTC-UHFFFAOYSA-N -1 3 204.189 0.614 50 0 BCAAHM CCCN1CCC[C@H]1C(=O)N(C)[C@@H](C)C(=O)[O-] ZINC000299751284 169198971 /nfs/dbraw/zinc/19/89/71/169198971.db2.gz QEEWFHNWBWTOLU-UWVGGRQHSA-N -1 3 242.319 0.792 50 0 BCAAHM O=c1[n-]cnc2nn(-c3ccccc3)nc21 ZINC000018210255 183309640 /nfs/dbraw/zinc/30/96/40/183309640.db2.gz WDSLDFYBUSHAEM-UHFFFAOYSA-N -1 3 213.200 0.916 50 0 BCAAHM COc1ccc(Cc2nnn[n-]2)cc1OC ZINC000000290147 383849983 /nfs/dbraw/zinc/84/99/83/383849983.db2.gz JXOSKEXCJPFKGR-UHFFFAOYSA-N -1 3 220.232 0.808 50 0 BCAAHM COc1ccc(Cc2nn[n-]n2)cc1OC ZINC000000290147 383849990 /nfs/dbraw/zinc/84/99/90/383849990.db2.gz JXOSKEXCJPFKGR-UHFFFAOYSA-N -1 3 220.232 0.808 50 0 BCAAHM CCC[C@H](C)n1c(=O)cc([O-])[nH]c1=S ZINC000004205906 384045380 /nfs/dbraw/zinc/04/53/80/384045380.db2.gz DJMVYEYGMJZIDW-LURJTMIESA-N -1 3 214.290 0.808 50 0 BCAAHM CCC[C@H](C)n1c([O-])cc(=O)[nH]c1=S ZINC000004205906 384045385 /nfs/dbraw/zinc/04/53/85/384045385.db2.gz DJMVYEYGMJZIDW-LURJTMIESA-N -1 3 214.290 0.808 50 0 BCAAHM O=C([O-])CCCCCN[C@@H]1CCS(=O)(=O)C1 ZINC000004064229 384039091 /nfs/dbraw/zinc/03/90/91/384039091.db2.gz CVVAWTGCHUBFBE-SECBINFHSA-N -1 3 249.332 0.408 50 0 BCAAHM CC(=O)[N-]C1=NN(C(C)=O)C(C)(C)S1 ZINC000000310015 384039312 /nfs/dbraw/zinc/03/93/12/384039312.db2.gz KIXDHPCWNUQYOT-UHFFFAOYSA-N -1 3 215.278 0.725 50 0 BCAAHM CS(=O)(=O)[N-]c1cc(N)ccc1F ZINC000012505843 384322095 /nfs/dbraw/zinc/32/20/95/384322095.db2.gz XIGXHSJWPYCKRV-UHFFFAOYSA-N -1 3 204.226 0.779 50 0 BCAAHM O=c1[n-]c(-c2ccco2)nc2c1CCNC2 ZINC000077488832 384410932 /nfs/dbraw/zinc/41/09/32/384410932.db2.gz GQXMRDBFENTKNN-UHFFFAOYSA-N -1 3 217.228 0.676 50 0 BCAAHM O=C(Nc1nccs1)c1cc(=O)[n-]cn1 ZINC000225523562 384378886 /nfs/dbraw/zinc/37/88/86/384378886.db2.gz KALDYSOBWLGPOO-UHFFFAOYSA-N -1 3 222.229 0.891 50 0 BCAAHM CCc1c(N)nc([C@@](C)(N)CC)[n-]c1=O ZINC000071859354 384386216 /nfs/dbraw/zinc/38/62/16/384386216.db2.gz PFCRXIUHCKBSDT-JTQLQIEISA-N -1 3 210.281 0.498 50 0 BCAAHM COCc1cc(=O)[n-]c(-c2ccncc2)n1 ZINC000018045130 384496238 /nfs/dbraw/zinc/49/62/38/384496238.db2.gz IFUHUEMGFBALDC-UHFFFAOYSA-N -1 3 217.228 0.978 50 0 BCAAHM Nc1nc[n-]c2nc(Br)nc1-2 ZINC000000967449 384535063 /nfs/dbraw/zinc/53/50/63/384535063.db2.gz FVXHPCVBOXMRJP-UHFFFAOYSA-N -1 3 214.026 0.698 50 0 in-vivo BCAAHM Nc1[n-]cnc2nc(Br)nc1-2 ZINC000000967449 384535067 /nfs/dbraw/zinc/53/50/67/384535067.db2.gz FVXHPCVBOXMRJP-UHFFFAOYSA-N -1 3 214.026 0.698 50 0 in-vivo BCAAHM Nc1ncnc2[n-]c(Br)nc21 ZINC000000967449 384535072 /nfs/dbraw/zinc/53/50/72/384535072.db2.gz FVXHPCVBOXMRJP-UHFFFAOYSA-N -1 3 214.026 0.698 50 0 in-vivo BCAAHM Nc1ncnc2nc(Br)[n-]c21 ZINC000000967449 384535076 /nfs/dbraw/zinc/53/50/76/384535076.db2.gz FVXHPCVBOXMRJP-UHFFFAOYSA-N -1 3 214.026 0.698 50 0 in-vivo BCAAHM O=C([O-])CN1CCN(Cc2ccccc2)CC1 ZINC000019230098 384512828 /nfs/dbraw/zinc/51/28/28/384512828.db2.gz FNCALUISHXHMND-UHFFFAOYSA-N -1 3 234.299 0.889 50 0 BCAAHM O=S(=O)(NC1CC1)c1cccc([O-])c1 ZINC000019733596 384535930 /nfs/dbraw/zinc/53/59/30/384535930.db2.gz FJDCCCXUTYLWNV-UHFFFAOYSA-N -1 3 213.258 0.833 50 0 BCAAHM C[C@](N)(C(=O)[O-])c1ccc(S(C)(=O)=O)cc1 ZINC000019487575 384526151 /nfs/dbraw/zinc/52/61/51/384526151.db2.gz OXYKPEXSYCFJGQ-SNVBAGLBSA-N -1 3 243.284 0.349 50 0 BCAAHM CC(C)n1nc(C(=O)[O-])c2c1CCNC2 ZINC000054957040 384860679 /nfs/dbraw/zinc/86/06/79/384860679.db2.gz FIVYOYKXMCXQOV-UHFFFAOYSA-N -1 3 209.249 0.808 50 0 BCAAHM CCc1cc(=O)[n-]c(CN2CCC[C@@H]2CO)n1 ZINC000096467058 385181036 /nfs/dbraw/zinc/18/10/36/385181036.db2.gz NUEJDDQTIJTOPK-SNVBAGLBSA-N -1 3 237.303 0.289 50 0 BCAAHM CS(=O)(=O)[N-]c1ccc(C(N)=O)cc1 ZINC000000571755 385559197 /nfs/dbraw/zinc/55/91/97/385559197.db2.gz DVCWUTSWCVQZSC-UHFFFAOYSA-N -1 3 214.246 0.157 50 0 BCAAHM COC(=O)c1cc2nc(N)oc2cc1[O-] ZINC000228902927 386639829 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