smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])CCCC(=O)NCCc1cnc[nH]1 ZINC000040493529 398194924 /nfs/dbraw/zinc/19/49/24/398194924.db2.gz KZIMLUFVKJLCCH-UHFFFAOYSA-N -1 1 225.248 0.323 50 0 investigational BCAAMM Cc1[nH]c(=O)[n-]c(=O)c1Br ZINC000000032330 342670323 /nfs/dbraw/zinc/67/03/23/342670323.db2.gz HEAXNUZNYDEXFG-UHFFFAOYSA-N -1 1 205.011 0.134 50 0 biogenic,in-vitro BCAAMM C[C@@H](CC(F)(F)F)NCc1n[nH]c(=O)[n-]1 ZINC000584902862 342714134 /nfs/dbraw/zinc/71/41/34/342714134.db2.gz YZHWIKKGEWLARX-BYPYZUCNSA-N -1 1 224.186 0.941 50 0 BCAAMM COC(=O)c1c[n-]c(=NN)nc1C(F)(F)F ZINC000002170134 342716759 /nfs/dbraw/zinc/71/67/59/342716759.db2.gz LIMNVGGTQCLNNP-UHFFFAOYSA-N -1 1 236.153 0.568 50 0 BCAAMM CC(C)(C)OC(=O)N1CCN[C@H](C(=O)[O-])C1 ZINC000004202264 342743644 /nfs/dbraw/zinc/74/36/44/342743644.db2.gz YRYAXQJXMBETAT-ZETCQYMHSA-N -1 1 230.264 0.280 50 0 BCAAMM Cn1c(C[C@H]2CCS(=O)(=O)C2)n[n-]c1=S ZINC000004218388 342744526 /nfs/dbraw/zinc/74/45/26/342744526.db2.gz WSRXPHKXLOIZHZ-ZCFIWIBFSA-N -1 1 247.345 0.455 50 0 BCAAMM O=C([O-])c1cccc(C(=O)N2CCNCC2)c1 ZINC000002456222 342720984 /nfs/dbraw/zinc/72/09/84/342720984.db2.gz NSOCCKDGIKMYLV-UHFFFAOYSA-N -1 1 234.255 0.430 50 0 BCAAMM O=c1[n-]cncc1I ZINC000005294982 342761616 /nfs/dbraw/zinc/76/16/16/342761616.db2.gz SMIGOGPUTQXOKF-UHFFFAOYSA-N -1 1 221.985 0.375 50 0 BCAAMM O=C([O-])[C@H]1CCCC[C@H]1C(=O)N1CCNCC1 ZINC000008844658 342805228 /nfs/dbraw/zinc/80/52/28/342805228.db2.gz DGPPBHNEKNDQEP-ZJUUUORDSA-N -1 1 240.303 0.309 50 0 BCAAMM COC(=O)c1cnc(SC)[n-]c1=O ZINC000011757608 342843169 /nfs/dbraw/zinc/84/31/69/342843169.db2.gz JVYCZFNVBNNJAC-UHFFFAOYSA-N -1 1 200.219 0.691 50 0 BCAAMM CC(=O)Nc1cc(=O)[n-]c(-c2ccccn2)n1 ZINC000013469761 187251022 /nfs/dbraw/zinc/25/10/22/187251022.db2.gz NYYXKVPYLFTAHK-UHFFFAOYSA-N -1 1 230.227 0.790 50 0 BCAAMM Cc1ccc(N2CCn3c2n[n-]c(=O)c3=O)cc1 ZINC000034936020 343280957 /nfs/dbraw/zinc/28/09/57/343280957.db2.gz FLHCWVXDKYDBLD-UHFFFAOYSA-N -1 1 244.254 0.804 50 0 BCAAMM O=C([O-])[C@@H](Cc1ccccc1)c1nn[nH]n1 ZINC000040457350 343404757 /nfs/dbraw/zinc/40/47/57/343404757.db2.gz FLZJMDPZQZUGSD-QMMMGPOBSA-N -1 1 218.216 0.611 50 0 BCAAMM COC(=O)c1cnc(-c2cccnc2)[n-]c1=O ZINC000045956928 343536465 /nfs/dbraw/zinc/53/64/65/343536465.db2.gz XGQYGDCHRKGWNS-UHFFFAOYSA-N -1 1 231.211 0.619 50 0 BCAAMM O=C1[N-]C(=S)NC1=Cc1cccnc1 ZINC000000055119 344117360 /nfs/dbraw/zinc/11/73/60/344117360.db2.gz JXSHZRKKQXDPHT-DAXSKMNVSA-N -1 1 205.242 0.427 50 0 BCAAMM CN(C)[C@@H](c1nn[n-]n1)c1ccccc1F ZINC000095179341 345683425 /nfs/dbraw/zinc/68/34/25/345683425.db2.gz NAFRJZDCGXWFRS-SECBINFHSA-N -1 1 221.239 0.990 50 0 BCAAMM COC(=O)c1nc(NC(=O)C(F)(F)F)n[n-]1 ZINC000006372143 346400805 /nfs/dbraw/zinc/40/08/05/346400805.db2.gz YPWSURTUOLCXSY-UHFFFAOYSA-N -1 1 238.125 0.092 50 0 BCAAMM COC(=O)c1n[n-]c(NC(=O)C(F)(F)F)n1 ZINC000006372143 346400807 /nfs/dbraw/zinc/40/08/07/346400807.db2.gz YPWSURTUOLCXSY-UHFFFAOYSA-N -1 1 238.125 0.092 50 0 BCAAMM Nc1nc2[n-]c(C(F)(F)F)nc2c(=O)[nH]1 ZINC000005728803 347110137 /nfs/dbraw/zinc/11/01/37/347110137.db2.gz PMBTXEBVBFFXHF-UHFFFAOYSA-N -1 1 219.126 0.247 50 0 BCAAMM CC(=O)Nc1nc(SCCC(=O)[O-])n[nH]1 ZINC000033114979 188284341 /nfs/dbraw/zinc/28/43/41/188284341.db2.gz DTPQRWXXUPNPCB-UHFFFAOYSA-N -1 1 230.249 0.330 50 0 BCAAMM Fc1ccccc1-n1cnnc1Cc1nnn[n-]1 ZINC000067642361 181010761 /nfs/dbraw/zinc/01/07/61/181010761.db2.gz DICTZJUCVTZMKR-UHFFFAOYSA-N -1 1 245.221 0.510 50 0 BCAAMM Fc1ccccc1-n1cnnc1Cc1nn[n-]n1 ZINC000067642361 181010762 /nfs/dbraw/zinc/01/07/62/181010762.db2.gz DICTZJUCVTZMKR-UHFFFAOYSA-N -1 1 245.221 0.510 50 0 BCAAMM N=c1oc2cc([O-])ccc2cc1C(N)=O ZINC000013861383 181211632 /nfs/dbraw/zinc/21/16/32/181211632.db2.gz HUDOTUMVHSZQHK-UHFFFAOYSA-N -1 1 204.185 0.717 50 0 BCAAMM CC(C)NC(=O)[N-]N1C(=O)c2ccccc2C1=O ZINC000075284242 356940259 /nfs/dbraw/zinc/94/02/59/356940259.db2.gz OGWZMPCPTPHVED-UHFFFAOYSA-N -1 1 247.254 0.905 50 0 BCAAMM C=CC(=O)N[C@@]([O-])(C(=O)OCC)C(F)(F)F ZINC000001650011 357056078 /nfs/dbraw/zinc/05/60/78/357056078.db2.gz UKVLQFBMFSYGLS-SSDOTTSWSA-N -1 1 241.165 0.103 50 0 BCAAMM Cc1cc(C)c(C(=O)NC[C@H](C)c2nn[n-]n2)o1 ZINC000153756464 367890836 /nfs/dbraw/zinc/89/08/36/367890836.db2.gz LWRLZZWEMWDGFU-ZETCQYMHSA-N -1 1 249.274 0.943 50 0 BCAAMM O=c1c2c[nH][n-]c-2c(O)n1-c1ccccc1 ZINC000018203485 368371608 /nfs/dbraw/zinc/37/16/08/368371608.db2.gz IHSLMSKNWDWHEL-IUCAKERBSA-N -1 1 215.212 0.134 50 0 BCAAMM Cc1cccnc1C[C@H](C)NC(=O)c1cnn[nH]1 ZINC000584885064 369032615 /nfs/dbraw/zinc/03/26/15/369032615.db2.gz MJUFZDYLOMWHOK-VIFPVBQESA-N -1 1 245.286 0.869 50 0 BCAAMM O=C(Cc1nn[n-]n1)Nc1ccc(F)cc1F ZINC000000091094 182061556 /nfs/dbraw/zinc/06/15/56/182061556.db2.gz WEMNZUDRQVUBAB-UHFFFAOYSA-N -1 1 239.185 0.659 50 0 BCAAMM CC(C)CCN1CCNC(=O)[C@@H]1CC(=O)[O-] ZINC000001926675 383941013 /nfs/dbraw/zinc/94/10/13/383941013.db2.gz YQJBOZOURRLWKG-VIFPVBQESA-N -1 1 228.292 0.308 50 0 BCAAMM CC(C)(C)OC(=O)N1CC(c2nn[n-]n2)C1 ZINC000091301732 384115765 /nfs/dbraw/zinc/11/57/65/384115765.db2.gz YNNZWLQTTLFNGO-UHFFFAOYSA-N -1 1 225.252 0.534 50 0 BCAAMM CCCc1cc(C(=O)N[C@@H](C)c2nn[n-]n2)[nH]n1 ZINC000091320026 384119021 /nfs/dbraw/zinc/11/90/21/384119021.db2.gz KMLXFVQFWNWVQE-LURJTMIESA-N -1 1 249.278 0.366 50 0 BCAAMM Cn1nc(CNc2ccc(F)cc2)[n-]c1=O ZINC000040288621 384129929 /nfs/dbraw/zinc/12/99/29/384129929.db2.gz USGCFFLWXPPFRC-UHFFFAOYSA-N -1 1 222.223 0.860 50 0 BCAAMM O=C([O-])CNC(=O)c1n[nH]c2ccccc21 ZINC000011920158 384302248 /nfs/dbraw/zinc/30/22/48/384302248.db2.gz CGYSXPYGYBUEPY-UHFFFAOYSA-N -1 1 219.200 0.377 50 0 BCAAMM O=c1cc([O-])[nH]c(=O)n1Cc1ccc(F)cc1 ZINC000096411539 384460170 /nfs/dbraw/zinc/46/01/70/384460170.db2.gz HOEYDKSALYVOCO-UHFFFAOYSA-N -1 1 236.202 0.430 50 0 BCAAMM CC(C)[C@H](C(=O)Nc1nnn[n-]1)n1cccc1 ZINC000409414823 384491670 /nfs/dbraw/zinc/49/16/70/384491670.db2.gz XNLBROQWGHGIHU-MRVPVSSYSA-N -1 1 234.263 0.837 50 0 BCAAMM CC(C)[C@H](C(=O)Nc1nn[n-]n1)n1cccc1 ZINC000409414823 384491672 /nfs/dbraw/zinc/49/16/72/384491672.db2.gz XNLBROQWGHGIHU-MRVPVSSYSA-N -1 1 234.263 0.837 50 0 BCAAMM C[C@H](NC(=O)c1n[nH]c2ccccc21)C(=O)[O-] ZINC000019280112 384516541 /nfs/dbraw/zinc/51/65/41/384516541.db2.gz XHEVNVULFWMQOH-LURJTMIESA-N -1 1 233.227 0.766 50 0 BCAAMM Cc1cc(CN(C)Cc2c[nH]nc2C(=O)[O-])n[nH]1 ZINC000097636717 384539598 /nfs/dbraw/zinc/53/95/98/384539598.db2.gz PUSPKFCQPMSNCP-UHFFFAOYSA-N -1 1 249.274 0.771 50 0 BCAAMM O=C(Nc1nnn[n-]1)C1=Cc2ccccc2OC1 ZINC000072288585 385005726 /nfs/dbraw/zinc/00/57/26/385005726.db2.gz PMLAXFHZGXGASM-UHFFFAOYSA-N -1 1 243.226 0.614 50 0 BCAAMM O=C(Nc1nn[n-]n1)C1=Cc2ccccc2OC1 ZINC000072288585 385005733 /nfs/dbraw/zinc/00/57/33/385005733.db2.gz PMLAXFHZGXGASM-UHFFFAOYSA-N -1 1 243.226 0.614 50 0 BCAAMM c1ccc(CN2CCO[C@@H](c3nn[n-]n3)C2)cc1 ZINC000060276593 385078032 /nfs/dbraw/zinc/07/80/32/385078032.db2.gz NTUBGCSUPDGRHM-LLVKDONJSA-N -1 1 245.286 0.773 50 0 BCAAMM Nn1c(CCc2cccnc2)n[n-]c1=S ZINC000032919379 385192950 /nfs/dbraw/zinc/19/29/50/385192950.db2.gz BSWIRWAGGGDSTJ-UHFFFAOYSA-N -1 1 221.289 0.835 50 0 BCAAMM O=C(Nc1nnn[n-]1)c1ccc2c(c1)OCO2 ZINC000004480204 385581908 /nfs/dbraw/zinc/58/19/08/385581908.db2.gz ZMMALQWKMFTOJV-UHFFFAOYSA-N -1 1 233.187 0.181 50 0 BCAAMM O=C(Nc1nn[n-]n1)c1ccc2c(c1)OCO2 ZINC000004480204 385581912 /nfs/dbraw/zinc/58/19/12/385581912.db2.gz ZMMALQWKMFTOJV-UHFFFAOYSA-N -1 1 233.187 0.181 50 0 BCAAMM CN(C(=O)Cc1nn[n-]n1)C1CCCCC1 ZINC000095180322 385616681 /nfs/dbraw/zinc/61/66/81/385616681.db2.gz CIVQPHDWWZXQDY-UHFFFAOYSA-N -1 1 223.280 0.533 50 0 BCAAMM Cc1ccc(NC(=O)Cc2nn[n-]n2)c(C)c1 ZINC000095212023 385685196 /nfs/dbraw/zinc/68/51/96/385685196.db2.gz JXNWOLAKUOPVPX-UHFFFAOYSA-N -1 1 231.259 0.998 50 0 BCAAMM O=C(Nc1nnn[n-]1)c1ccc2c(c1)CCC2 ZINC000263981841 386352486 /nfs/dbraw/zinc/35/24/86/386352486.db2.gz BQLJCSJVZLISAX-UHFFFAOYSA-N -1 1 229.243 0.941 50 0 BCAAMM O=C(Nc1nn[n-]n1)c1ccc2c(c1)CCC2 ZINC000263981841 386352492 /nfs/dbraw/zinc/35/24/92/386352492.db2.gz BQLJCSJVZLISAX-UHFFFAOYSA-N -1 1 229.243 0.941 50 0 BCAAMM O=C([O-])CCNC(=O)c1[nH]nc2c1CCCC2 ZINC000095424245 388768834 /nfs/dbraw/zinc/76/88/34/388768834.db2.gz DXIFBRXCTJAMED-UHFFFAOYSA-N -1 1 237.259 0.493 50 0 BCAAMM Cc1ccccc1-n1c([O-])cc(=O)[nH]c1=O ZINC000002819836 132315217 /nfs/dbraw/zinc/31/52/17/132315217.db2.gz PDTAPBCSMRZOLO-UHFFFAOYSA-N -1 1 218.212 0.968 50 0 BCAAMM CN1CCN(c2ccc(C(=O)[O-])cc2N)CC1 ZINC000004997821 132317499 /nfs/dbraw/zinc/31/74/99/132317499.db2.gz MYKSMJFMAJCHKI-UHFFFAOYSA-N -1 1 235.287 0.719 50 0 BCAAMM O=C([O-])[C@H]1CCCN(c2ncnc3[nH]cnc32)C1 ZINC000006645432 132318352 /nfs/dbraw/zinc/31/83/52/132318352.db2.gz PPKAGOAFAMLFQB-ZETCQYMHSA-N -1 1 247.258 0.654 50 0 BCAAMM Cn1nc(C(=O)[O-])cc1CN1CCCC1 ZINC000049582299 398051848 /nfs/dbraw/zinc/05/18/48/398051848.db2.gz YRHSTHWBKJAACS-UHFFFAOYSA-N -1 1 209.249 0.714 50 0 BCAAMM CNC(=O)CSc1nc(C)c(C)c(=O)[n-]1 ZINC000005155270 173280349 /nfs/dbraw/zinc/28/03/49/173280349.db2.gz RSHPOPRISMQDPF-UHFFFAOYSA-N -1 1 227.289 0.225 50 0 BCAAMM O=c1[n-]c(-c2nc[nH]n2)nc2ccc(F)cc12 ZINC000103544909 410901047 /nfs/dbraw/zinc/90/10/47/410901047.db2.gz AMCCUGSPANVQCZ-UHFFFAOYSA-N -1 1 231.190 0.847 50 0 BCAAMM O=C(Nc1n[n-]c(C(F)(F)F)n1)c1cc[nH]n1 ZINC000048545348 411203244 /nfs/dbraw/zinc/20/32/44/411203244.db2.gz QZESCKRFJXUSTK-UHFFFAOYSA-N -1 1 246.152 0.799 50 0 BCAAMM CC12CN3CC(C)(CN(C1)C3(C)C(=O)[O-])C2 ZINC000019331020 168074057 /nfs/dbraw/zinc/07/40/57/168074057.db2.gz PFTYSEDXGXGBST-UHFFFAOYSA-N -1 1 224.304 0.835 50 0 BCAAMM CCC(=O)Nc1nc2c(c(=O)[n-]1)CCCC2 ZINC000018046809 168248088 /nfs/dbraw/zinc/24/80/88/168248088.db2.gz KCPRLYKOXLXRHL-UHFFFAOYSA-N -1 1 221.260 0.997 50 0 BCAAMM CCOC(=O)CNc1n[nH]c(=S)[nH]c1=O ZINC000001317708 170228087 /nfs/dbraw/zinc/22/80/87/170228087.db2.gz HWGPWPCTEJZCKJ-UHFFFAOYSA-N -1 1 230.249 0.215 50 0 BCAAMM CCOC(=O)[C@@H](N)/C=C(\C)C[P@](=O)([O-])O ZINC000002022218 170252215 /nfs/dbraw/zinc/25/22/15/170252215.db2.gz OKDOWCKDTWNRCB-KNIZRNDPSA-N -1 1 237.192 0.001 50 0 in-vitro BCAAMM CCOC(=O)c1cnc2cc(=O)[n-]n2c1C ZINC000000027938 170302379 /nfs/dbraw/zinc/30/23/79/170302379.db2.gz UGSAIASUGJTLIZ-UHFFFAOYSA-N -1 1 221.216 0.508 50 0 BCAAMM COc1ccc2nc(S(=O)(=O)[O-])[nH]c2c1 ZINC000005926194 175228967 /nfs/dbraw/zinc/22/89/67/175228967.db2.gz SZHBMDJFGQCIPU-UHFFFAOYSA-N -1 1 228.229 0.818 50 0 BCAAMM COc1cnc(-c2ccncc2)[n-]c1=O ZINC000029753786 175380397 /nfs/dbraw/zinc/38/03/97/175380397.db2.gz WHYWGACXHSJWMG-UHFFFAOYSA-N -1 1 203.201 0.841 50 0 BCAAMM O=S(=O)(c1n[n-]c(C2CC2)n1)[C@@H]1CCOC1 ZINC000864090903 589343650 /nfs/dbraw/zinc/34/36/50/589343650.db2.gz DFRFGZDNDDYOBY-SSDOTTSWSA-N -1 1 243.288 0.245 50 0 BCAAMM CC[C@H](Sc1nc(N)cc(N)n1)C(=O)[O-] ZINC000000317193 342683062 /nfs/dbraw/zinc/68/30/62/342683062.db2.gz SXVWYWGXRFRYMV-BYPYZUCNSA-N -1 1 228.277 0.596 50 0 BCAAMM O=C1[N-]C(=S)NC1=Cc1ccncc1 ZINC000002285573 342718253 /nfs/dbraw/zinc/71/82/53/342718253.db2.gz UUHVFUOYXBQCBY-ALCCZGGFSA-N -1 1 205.242 0.427 50 0 BCAAMM CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)[O-] ZINC000001732851 342711660 /nfs/dbraw/zinc/71/16/60/342711660.db2.gz XZNJCFYYNFONPC-BYPYZUCNSA-N -1 1 213.155 0.774 50 0 BCAAMM Cn1c([C@@H]2CCS(=O)(=O)C2)n[n-]c1=S ZINC000004218423 342744607 /nfs/dbraw/zinc/74/46/07/342744607.db2.gz DKBGWDGEMVCULB-RXMQYKEDSA-N -1 1 233.318 0.380 50 0 BCAAMM C[C@@H](O)C[N-]C(=O)C(Cl)(Cl)Cl ZINC000003844508 342737942 /nfs/dbraw/zinc/73/79/42/342737942.db2.gz LJYLMHGMLIIOHN-GSVOUGTGSA-N -1 1 220.483 0.854 50 0 BCAAMM CCc1c(C)nc2[n-]c(NC(C)=O)nn2c1=O ZINC000018036254 342930589 /nfs/dbraw/zinc/93/05/89/342930589.db2.gz XDPJRJHYXQOFBG-UHFFFAOYSA-N -1 1 235.247 0.659 50 0 BCAAMM CC(C)[C@@H](C(=O)Nc1nnn[n-]1)n1cccc1 ZINC000575443412 398329237 /nfs/dbraw/zinc/32/92/37/398329237.db2.gz XNLBROQWGHGIHU-QMMMGPOBSA-N -1 1 234.263 0.837 50 0 BCAAMM CC(C)[C@@H](C(=O)Nc1nn[n-]n1)n1cccc1 ZINC000575443412 398329240 /nfs/dbraw/zinc/32/92/40/398329240.db2.gz XNLBROQWGHGIHU-QMMMGPOBSA-N -1 1 234.263 0.837 50 0 BCAAMM Nc1nc2c(c(=O)[n-]1)Sc1cccnc1N2 ZINC000018209904 342934870 /nfs/dbraw/zinc/93/48/70/342934870.db2.gz IZARYZSZLLWVBS-UHFFFAOYSA-N -1 1 233.256 0.955 50 0 BCAAMM CC(C)CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000022148712 343042392 /nfs/dbraw/zinc/04/23/92/343042392.db2.gz JESHHVHCSQTFBN-SECBINFHSA-N -1 1 239.275 0.568 50 0 BCAAMM O=c1[n-]nc2n(c1=O)CCN2c1ccccc1 ZINC000034936016 343280771 /nfs/dbraw/zinc/28/07/71/343280771.db2.gz HHXMKBWNMAMAOR-UHFFFAOYSA-N -1 1 230.227 0.496 50 0 BCAAMM O=C1[N-]C(=S)NC1=Cc1cccnc1 ZINC000000055118 344117195 /nfs/dbraw/zinc/11/71/95/344117195.db2.gz JXSHZRKKQXDPHT-QPJJXVBHSA-N -1 1 205.242 0.838 50 0 BCAAMM CC(=O)N1C(=S)[N-]C(=O)C1=Cc1cccnc1 ZINC000033388842 344427164 /nfs/dbraw/zinc/42/71/64/344427164.db2.gz MFJUKBYNDKJBKV-UITAMQMPSA-N -1 1 247.279 0.686 50 0 BCAAMM Cc1nonc1[N-]C(=O)c1snnc1C ZINC000005353798 346194629 /nfs/dbraw/zinc/19/46/29/346194629.db2.gz YVWPWOGSNNPIJO-UHFFFAOYSA-N -1 1 225.233 0.790 50 0 BCAAMM O=C1[N-]C(=S)S/C1=C\NC[C@@H]1CCCO1 ZINC000006691892 346286005 /nfs/dbraw/zinc/28/60/05/346286005.db2.gz CYJJJRMRBUYSPB-ZHURGCMGSA-N -1 1 244.341 0.744 50 0 BCAAMM Cc1cccc(CN(C)Cc2nc(=O)n(C)[n-]2)n1 ZINC000330834540 179070251 /nfs/dbraw/zinc/07/02/51/179070251.db2.gz LCZVEZSGMWAXEU-UHFFFAOYSA-N -1 1 247.302 0.444 50 0 BCAAMM CCCC(=O)N1CCN(CC(=O)[O-])CC1 ZINC000020180508 347412016 /nfs/dbraw/zinc/41/20/16/347412016.db2.gz ACTLPSBNONXRJG-UHFFFAOYSA-N -1 1 214.265 0.015 50 0 BCAAMM Cc1ccccc1-c1nnn(Cc2nn[n-]n2)n1 ZINC000006557103 179239648 /nfs/dbraw/zinc/23/96/48/179239648.db2.gz JYCGMNVZJPCQNU-UHFFFAOYSA-N -1 1 242.246 0.210 50 0 BCAAMM Cc1nn(C)cc1/C=C1/NC(=S)[N-]C1=O ZINC000006921412 180365313 /nfs/dbraw/zinc/36/53/13/180365313.db2.gz NOMLMGYYHHQGGA-XVNBXDOJSA-N -1 1 222.273 0.074 50 0 BCAAMM COc1ccccc1CN=Nc1nn[n-]n1 ZINC000252467555 363283456 /nfs/dbraw/zinc/28/34/56/363283456.db2.gz ROJUZGLCJJZQBO-UHFFFAOYSA-N -1 1 218.220 0.654 50 0 BCAAMM CC(C)CC(=O)N1CCN(CCC(=O)[O-])CC1 ZINC000035206620 356034180 /nfs/dbraw/zinc/03/41/80/356034180.db2.gz PIEYBZJTYJZJNA-UHFFFAOYSA-N -1 1 242.319 0.651 50 0 BCAAMM CCCc1cc(=O)[n-]c(S[C@@H](C)C(N)=O)n1 ZINC000018091168 358020311 /nfs/dbraw/zinc/02/03/11/358020311.db2.gz BAENLGKRPFCBDO-LURJTMIESA-N -1 1 241.316 0.688 50 0 BCAAMM Cc1ccsc1C(=O)Nc1nnn[n-]1 ZINC000006816541 360914137 /nfs/dbraw/zinc/91/41/37/360914137.db2.gz CJEXZTCKRSKEGJ-UHFFFAOYSA-N -1 1 209.234 0.822 50 0 BCAAMM Cc1ccsc1C(=O)Nc1nn[n-]n1 ZINC000006816541 360914140 /nfs/dbraw/zinc/91/41/40/360914140.db2.gz CJEXZTCKRSKEGJ-UHFFFAOYSA-N -1 1 209.234 0.822 50 0 BCAAMM O=C(CNC(=O)c1ncccc1[O-])N1CCCC1 ZINC000065542976 182122430 /nfs/dbraw/zinc/12/24/30/182122430.db2.gz JZIURPGWBNBLKG-UHFFFAOYSA-N -1 1 249.270 0.139 50 0 BCAAMM O=C1O[C@H](c2c([O-])nc[nH]c2=O)c2ccccc21 ZINC000011691403 384016872 /nfs/dbraw/zinc/01/68/72/384016872.db2.gz FJHIJMAFSQKWAN-VIFPVBQESA-N -1 1 244.206 0.735 50 0 BCAAMM COC(=O)c1c(C)[nH]c(=O)[n-]c1=S ZINC000003888491 384033771 /nfs/dbraw/zinc/03/37/71/384033771.db2.gz TURYTFWPSZFUCR-UHFFFAOYSA-N -1 1 200.219 0.940 50 0 BCAAMM Cc1ccc2nc([C@H](O)[C@H](O)C(=O)[O-])[nH]c2c1 ZINC000005818430 384133235 /nfs/dbraw/zinc/13/32/35/384133235.db2.gz PHKLCZMRZBUZCN-BDAKNGLRSA-N -1 1 236.227 0.350 50 0 BCAAMM Fc1ccc2c(c1)ncnc2NCc1nn[n-]n1 ZINC000091663075 384135852 /nfs/dbraw/zinc/13/58/52/384135852.db2.gz GQUTUNNJLMEOIF-UHFFFAOYSA-N -1 1 245.221 0.894 50 0 BCAAMM Cc1nc(-c2ncccn2)[nH]c(=O)c1CC(=O)[O-] ZINC000041084646 384177114 /nfs/dbraw/zinc/17/71/14/384177114.db2.gz BZETVWGAKTXHJZ-UHFFFAOYSA-N -1 1 246.226 0.162 50 0 BCAAMM Cc1onc(N)c1S(=O)(=O)[N-]C1CC1 ZINC000072240868 384203009 /nfs/dbraw/zinc/20/30/09/384203009.db2.gz GRZQJTSJBDSLNJ-UHFFFAOYSA-N -1 1 217.250 0.006 50 0 BCAAMM O=S(=O)(CCc1ccccc1)c1nc[n-]n1 ZINC000009142800 384234365 /nfs/dbraw/zinc/23/43/65/384234365.db2.gz VEABVYHGTAQWNZ-UHFFFAOYSA-N -1 1 237.284 0.821 50 0 BCAAMM CC(C)N1CCN(C)C(=O)[C@H]1CC(=O)[O-] ZINC000042784284 384244858 /nfs/dbraw/zinc/24/48/58/384244858.db2.gz VNAZABPWHOPGNB-MRVPVSSYSA-N -1 1 214.265 0.012 50 0 BCAAMM O=C([O-])C=Cc1n[nH]c(Br)n1 ZINC000080332547 384545976 /nfs/dbraw/zinc/54/59/76/384545976.db2.gz VAPOTCSOSWZFGX-OWOJBTEDSA-N -1 1 218.010 0.665 50 0 BCAAMM C[C@@H](NC(=O)c1ccc([O-])cn1)c1nncn1C ZINC000218913016 385911458 /nfs/dbraw/zinc/91/14/58/385911458.db2.gz VVECDJQGJXJSKD-SSDOTTSWSA-N -1 1 247.258 0.407 50 0 BCAAMM CC(C)(C)OC(=O)NCc1cc(=O)[nH][n-]1 ZINC000225431687 386192746 /nfs/dbraw/zinc/19/27/46/386192746.db2.gz LAPIHXYKVODQMU-UHFFFAOYSA-N -1 1 213.237 0.728 50 0 BCAAMM O=S(=O)(Cc1nn[n-]n1)c1ccccc1 ZINC000034145465 386429880 /nfs/dbraw/zinc/42/98/80/386429880.db2.gz NLZPOVSMVDBLDJ-UHFFFAOYSA-N -1 1 224.245 0.174 50 0 BCAAMM Nc1nonc1[N-]Cn1nnc2ccccc21 ZINC000003668839 386785794 /nfs/dbraw/zinc/78/57/94/386785794.db2.gz CXBFZOSLDQXCOR-UHFFFAOYSA-N -1 1 231.219 0.466 50 0 BCAAMM O=C1[N-]C(=S)S/C1=C\NC[C@H]1CCCO1 ZINC000006691887 387609083 /nfs/dbraw/zinc/60/90/83/387609083.db2.gz CYJJJRMRBUYSPB-XOQWBGJWSA-N -1 1 244.341 0.744 50 0 BCAAMM O=C(CCCn1cccc1)Nc1nnn[n-]1 ZINC000524735402 388254378 /nfs/dbraw/zinc/25/43/78/388254378.db2.gz AIYJARBLCYXTRA-UHFFFAOYSA-N -1 1 220.236 0.420 50 0 BCAAMM O=C(CCCn1cccc1)Nc1nn[n-]n1 ZINC000524735402 388254381 /nfs/dbraw/zinc/25/43/81/388254381.db2.gz AIYJARBLCYXTRA-UHFFFAOYSA-N -1 1 220.236 0.420 50 0 BCAAMM CCC[C@H](NC(=O)c1cc(C)n[nH]1)c1nn[n-]n1 ZINC000089949650 388375041 /nfs/dbraw/zinc/37/50/41/388375041.db2.gz DDXZJYVSCJEQIV-ZETCQYMHSA-N -1 1 249.278 0.502 50 0 BCAAMM O=C(Nc1nnn[n-]1)c1ccccc1O ZINC000000323018 388415740 /nfs/dbraw/zinc/41/57/40/388415740.db2.gz ZUCXRCBGGBDCSY-UHFFFAOYSA-N -1 1 205.177 0.158 50 0 BCAAMM O=c1cc(CN2C(=O)c3ccccc3C2=O)[n-][nH]1 ZINC000070631644 388437720 /nfs/dbraw/zinc/43/77/20/388437720.db2.gz KSFBNSIUAQAJTL-UHFFFAOYSA-N -1 1 243.222 0.912 50 0 BCAAMM CN1CCN(c2cc(C(=O)[O-])ccn2)CC1 ZINC000019844588 132327607 /nfs/dbraw/zinc/32/76/07/132327607.db2.gz OXVRAMAPGBJUBN-UHFFFAOYSA-N -1 1 221.260 0.532 50 0 BCAAMM CCOC(=O)Cc1cc(=O)[n-]c(SCC)n1 ZINC000044126196 170235091 /nfs/dbraw/zinc/23/50/91/170235091.db2.gz VIAHNUXHHQRKHB-UHFFFAOYSA-N -1 1 242.300 0.988 50 0 BCAAMM CCOC(=O)c1cnc(C2CC2)[n-]c1=O ZINC000050103045 170301237 /nfs/dbraw/zinc/30/12/37/170301237.db2.gz DZSPYMMOWYDUES-UHFFFAOYSA-N -1 1 208.217 0.824 50 0 BCAAMM CCOC(=O)c1nn[n-]c1Br ZINC000000976032 170306148 /nfs/dbraw/zinc/30/61/48/170306148.db2.gz IQCPOGWLMJVGBO-UHFFFAOYSA-N -1 1 220.026 0.744 50 0 BCAAMM CCOC(=O)c1n[n-]nc1Br ZINC000000976032 170306152 /nfs/dbraw/zinc/30/61/52/170306152.db2.gz IQCPOGWLMJVGBO-UHFFFAOYSA-N -1 1 220.026 0.744 50 0 BCAAMM COC(=O)c1sccc1[N-]S(C)(=O)=O ZINC000000125430 173923351 /nfs/dbraw/zinc/92/33/51/173923351.db2.gz JDRDODRTERMXSR-UHFFFAOYSA-N -1 1 235.286 0.906 50 0 BCAAMM COc1cccc(CNc2c([O-])c(=O)c2=O)c1 ZINC000101570912 175267670 /nfs/dbraw/zinc/26/76/70/175267670.db2.gz ZCVOWYKZDPEGIH-UHFFFAOYSA-N -1 1 233.223 0.609 50 0 BCAAMM O=C(C=Cc1cccs1)Nc1nnn[n-]1 ZINC000000012752 487776097 /nfs/dbraw/zinc/77/60/97/487776097.db2.gz MCAUGSCNTKCCES-ONEGZZNKSA-N -1 1 221.245 0.913 50 0 BCAAMM O=C(C=Cc1cccs1)Nc1nn[n-]n1 ZINC000000012752 487776104 /nfs/dbraw/zinc/77/61/04/487776104.db2.gz MCAUGSCNTKCCES-ONEGZZNKSA-N -1 1 221.245 0.913 50 0 BCAAMM O=C([O-])C1(C(=O)NCc2cnc[nH]2)CCC1 ZINC000084081463 491121202 /nfs/dbraw/zinc/12/12/02/491121202.db2.gz KTASAISUHRUDGU-UHFFFAOYSA-N -1 1 223.232 0.281 50 0 BCAAMM CCc1c(C)nc(N2CCOCC2)[n-]c1=O ZINC000018219503 536070268 /nfs/dbraw/zinc/07/02/68/536070268.db2.gz VMLIAWOVWDCAFH-UHFFFAOYSA-N -1 1 223.276 0.477 50 0 BCAAMM Cc1[nH]n(C)c2nc(C(=O)[O-])cc(=O)c1-2 ZINC000101039379 633170677 /nfs/dbraw/zinc/17/06/77/633170677.db2.gz CJULWKJAGGWQPC-UHFFFAOYSA-N -1 1 207.189 0.220 50 0 BCAAMM O=Cc1cnccc1N1CC[C@H]1C(=O)[O-] ZINC000725345394 711664050 /nfs/dbraw/zinc/66/40/50/711664050.db2.gz NPFXKIODWLIRCI-VIFPVBQESA-N -1 1 206.201 0.557 50 0 BCAAMM CC[C@@H](C)N1CCN(C(=O)CC(=O)[O-])CC1 ZINC000002456677 342720927 /nfs/dbraw/zinc/72/09/27/342720927.db2.gz DTKZOLYFQNHPTM-SECBINFHSA-N -1 1 228.292 0.404 50 0 BCAAMM CC(C)CN1CCN(C(=O)CC(=O)[O-])CC1 ZINC000002457049 342721071 /nfs/dbraw/zinc/72/10/71/342721071.db2.gz AKKGTMAZJCRIHH-UHFFFAOYSA-N -1 1 228.292 0.261 50 0 BCAAMM CC(=O)N1C(=S)[N-]C(=O)C1=Cc1cccnc1 ZINC000002469608 342721107 /nfs/dbraw/zinc/72/11/07/342721107.db2.gz MFJUKBYNDKJBKV-WEVVVXLNSA-N -1 1 247.279 0.686 50 0 BCAAMM Cc1nc2[nH]c(C(=O)[O-])nn2c(=O)c1Cl ZINC000004911663 342754431 /nfs/dbraw/zinc/75/44/31/342754431.db2.gz XQJZOLVGFBQNHS-UHFFFAOYSA-N -1 1 228.595 0.078 50 0 BCAAMM Cc1cc(C)n(-c2nc(N)cc(=O)[n-]2)n1 ZINC000010435139 342836150 /nfs/dbraw/zinc/83/61/50/342836150.db2.gz ZMCLYKPVKXRIIC-UHFFFAOYSA-N -1 1 205.221 0.155 50 0 BCAAMM O=C([O-])[C@H]1Cc2nc[nH]c2[C@@H](c2ccco2)N1 ZINC000011919901 342844574 /nfs/dbraw/zinc/84/45/74/342844574.db2.gz HTPQTCXANBDVNV-GMSGAONNSA-N -1 1 233.227 0.691 50 0 BCAAMM COC(=O)c1ccc(C(=O)Nc2nnn[n-]2)cc1 ZINC000071796040 398331292 /nfs/dbraw/zinc/33/12/92/398331292.db2.gz VDEYFMMZCHLALM-UHFFFAOYSA-N -1 1 247.214 0.239 50 0 BCAAMM COC(=O)c1ccc(C(=O)Nc2nn[n-]n2)cc1 ZINC000071796040 398331293 /nfs/dbraw/zinc/33/12/93/398331293.db2.gz VDEYFMMZCHLALM-UHFFFAOYSA-N -1 1 247.214 0.239 50 0 BCAAMM C[C@@H](O)CNC(=O)c1nc2ccccc2c(=O)[n-]1 ZINC000020746000 342994707 /nfs/dbraw/zinc/99/47/07/342994707.db2.gz FKILOTQGXMOMQA-SSDOTTSWSA-N -1 1 247.254 0.034 50 0 BCAAMM Cc1cc(C(=O)[O-])[nH]c2nc(=S)[nH]c(=O)c1-2 ZINC000049538559 187270673 /nfs/dbraw/zinc/27/06/73/187270673.db2.gz ZDVOQJSBUXUIOS-UHFFFAOYSA-N -1 1 237.240 0.987 50 0 BCAAMM Cc1nc(N)nc(N2CCC2)c1CCC(=O)[O-] ZINC000095354336 187286560 /nfs/dbraw/zinc/28/65/60/187286560.db2.gz YIVQOCXJPBZNQJ-UHFFFAOYSA-N -1 1 236.275 0.595 50 0 BCAAMM Cc1cccc(C)c1NC(=O)C([O-])=CC(=O)CO ZINC000102933337 187291454 /nfs/dbraw/zinc/29/14/54/187291454.db2.gz XLTCZSPQLPVGFT-UHFFFAOYSA-N -1 1 249.266 0.763 50 0 BCAAMM CC(C)OCCCS(=O)(=O)c1c[n-]nn1 ZINC000195579535 347649256 /nfs/dbraw/zinc/64/92/56/347649256.db2.gz MXMXPJXOJUUCTD-UHFFFAOYSA-N -1 1 233.293 0.394 50 0 BCAAMM CC(C)OCCCS(=O)(=O)c1cn[n-]n1 ZINC000195579535 347649259 /nfs/dbraw/zinc/64/92/59/347649259.db2.gz MXMXPJXOJUUCTD-UHFFFAOYSA-N -1 1 233.293 0.394 50 0 BCAAMM FC(F)(F)[C@]1(c2nn[n-]n2)CCCN1 ZINC000210520655 349188130 /nfs/dbraw/zinc/18/81/30/349188130.db2.gz MRPRLHPJZBVJJP-RXMQYKEDSA-N -1 1 207.159 0.341 50 0 BCAAMM O=C1[N-]C(=S)NC1=C1C(=O)Nc2ccccc21 ZINC000100285723 191062903 /nfs/dbraw/zinc/06/29/03/191062903.db2.gz FLGULZIWPBCRTB-FPLPWBNLSA-N -1 1 245.263 0.354 50 0 BCAAMM CC(C)C[C@H](N[C@@H]1OCCC[C@@]1(C)O)C(=O)[O-] ZINC000017247099 188000481 /nfs/dbraw/zinc/00/04/81/188000481.db2.gz UDEMKTGNWLXRHX-MVWJERBFSA-N -1 1 245.319 0.963 50 0 BCAAMM O=C1C[C@H]([P@@](=O)([O-])CN2CCCC2=O)CO1 ZINC000001302407 353132735 /nfs/dbraw/zinc/13/27/35/353132735.db2.gz TWGZMJXSKBBEGD-ZETCQYMHSA-N -1 1 247.187 0.152 50 0 BCAAMM Cc1cc(N)n(-c2nc(C)c(C)c(=O)[n-]2)n1 ZINC000070635324 188304456 /nfs/dbraw/zinc/30/44/56/188304456.db2.gz BOUOWBPSCZVOLB-UHFFFAOYSA-N -1 1 219.248 0.463 50 0 BCAAMM O=C1[N-]C(=S)NC1=Cc1ccc(O)cc1 ZINC000013739221 188344146 /nfs/dbraw/zinc/34/41/46/188344146.db2.gz DHXJMWRHVSOSTD-VMPITWQZSA-N -1 1 220.253 0.737 50 0 BCAAMM Cc1ccc([N-]C(=O)c2c(N)no[n+]2[O-])cc1C ZINC000001424244 353707656 /nfs/dbraw/zinc/70/76/56/353707656.db2.gz KDAWBHBZWXUKMN-UHFFFAOYSA-N -1 1 248.242 0.759 50 0 BCAAMM C[C@H](O)CNC(=O)c1nc2ccccc2c(=O)[n-]1 ZINC000036569309 361174004 /nfs/dbraw/zinc/17/40/04/361174004.db2.gz FKILOTQGXMOMQA-ZETCQYMHSA-N -1 1 247.254 0.034 50 0 BCAAMM O=c1c2c[nH][n-]c-2c(O)n1-c1ccccc1 ZINC000108240456 368385227 /nfs/dbraw/zinc/38/52/27/368385227.db2.gz IHSLMSKNWDWHEL-RKDXNWHRSA-N -1 1 215.212 0.134 50 0 BCAAMM Cn1c(=O)c(CC(=O)[O-])c(O)c2ccccc21 ZINC000004043954 372124524 /nfs/dbraw/zinc/12/45/24/372124524.db2.gz DMZQJVPEEUHKHD-UHFFFAOYSA-N -1 1 233.223 0.871 50 0 BCAAMM O=C(CCc1ccccc1)Nc1nnn[n-]1 ZINC000008683669 372845795 /nfs/dbraw/zinc/84/57/95/372845795.db2.gz JQPUBNHMTIDUHF-UHFFFAOYSA-N -1 1 217.232 0.771 50 0 BCAAMM O=C(CCc1ccccc1)Nc1nn[n-]n1 ZINC000008683669 372845806 /nfs/dbraw/zinc/84/58/06/372845806.db2.gz JQPUBNHMTIDUHF-UHFFFAOYSA-N -1 1 217.232 0.771 50 0 BCAAMM O=C(Cc1nn[n-]n1)c1cc(Cl)ccc1O ZINC000039930123 182061402 /nfs/dbraw/zinc/06/14/02/182061402.db2.gz JLNZXKZTACLCCQ-UHFFFAOYSA-N -1 1 238.634 0.984 50 0 BCAAMM CCOC(=O)c1n[n-]c(=S)[nH]c1=O ZINC000018157914 170310067 /nfs/dbraw/zinc/31/00/67/170310067.db2.gz CVUZWTLCUJJDHG-UHFFFAOYSA-N -1 1 201.207 0.416 50 0 BCAAMM CCCNC(=O)c1ccc(S(=O)(=O)[N-]C)o1 ZINC000032659553 169251465 /nfs/dbraw/zinc/25/14/65/169251465.db2.gz MXTSVVUDSHOZCJ-UHFFFAOYSA-N -1 1 246.288 0.328 50 0 BCAAMM CCCS(=O)(=O)[N-]c1cccn2ncnc12 ZINC000065284071 169334257 /nfs/dbraw/zinc/33/42/57/169334257.db2.gz XVMQDDXFVHOBIN-UHFFFAOYSA-N -1 1 240.288 0.881 50 0 BCAAMM Cc1ccc([O-])c(S(=O)(=O)N(C)C)c1 ZINC000036379636 383901191 /nfs/dbraw/zinc/90/11/91/383901191.db2.gz QPHMQUSKEJPDDM-UHFFFAOYSA-N -1 1 215.274 0.951 50 0 BCAAMM CC(=O)N1CCNC[C@@H]1c1ccc(C(=O)[O-])cc1 ZINC000072344000 384207512 /nfs/dbraw/zinc/20/75/12/384207512.db2.gz AIHGFQSTCDRYTI-GFCCVEGCSA-N -1 1 248.282 0.878 50 0 BCAAMM O=C([O-])CCNc1nc(Cl)nc2[nH]cnc21 ZINC000008733266 384215560 /nfs/dbraw/zinc/21/55/60/384215560.db2.gz VBNPITSJNZARMF-UHFFFAOYSA-N -1 1 241.638 0.893 50 0 BCAAMM Nc1ncc(OCc2ccccc2)c(=O)[n-]1 ZINC000013464333 384359058 /nfs/dbraw/zinc/35/90/58/384359058.db2.gz FXXPDGSSPYTMKH-UHFFFAOYSA-N -1 1 217.228 0.931 50 0 BCAAMM O=C([O-])Cn1c(=O)cc(O)c2ccccc21 ZINC000100676026 384651362 /nfs/dbraw/zinc/65/13/62/384651362.db2.gz BKTIIYLACGSDKX-UHFFFAOYSA-N -1 1 219.196 0.792 50 0 BCAAMM O=C(C=C([O-])C(=O)Nc1ccccc1)CO ZINC000102932198 384737124 /nfs/dbraw/zinc/73/71/24/384737124.db2.gz LAIKSRVKUVVUAC-UHFFFAOYSA-N -1 1 221.212 0.146 50 0 BCAAMM C[C@@H](NC(=O)c1cncc([O-])c1)c1nncn1C ZINC000104425540 384829228 /nfs/dbraw/zinc/82/92/28/384829228.db2.gz HKYBAKIODMPPPI-SSDOTTSWSA-N -1 1 247.258 0.407 50 0 BCAAMM Cn1cncc1CCNC(=O)c1ncccc1[O-] ZINC000166053109 384781105 /nfs/dbraw/zinc/78/11/05/384781105.db2.gz BRROKTULLVTZPK-UHFFFAOYSA-N -1 1 246.270 0.493 50 0 BCAAMM O=C([O-])[C@@H]1CCN(C(=O)c2cc(C3CC3)[nH]n2)C1 ZINC000269169520 385287366 /nfs/dbraw/zinc/28/73/66/385287366.db2.gz GXSXIFKVQGBUFK-MRVPVSSYSA-N -1 1 249.270 0.834 50 0 BCAAMM C[C@H]1Nc2nc(N(C)C)[nH]c(=O)c2N[C@H]1C ZINC000015973645 386172713 /nfs/dbraw/zinc/17/27/13/386172713.db2.gz AJYOESSYMNNERE-NTSWFWBYSA-N -1 1 223.280 0.450 50 0 BCAAMM Cc1ccc(C)n1CCC(=O)Nc1nnn[n-]1 ZINC000253402150 387488460 /nfs/dbraw/zinc/48/84/60/387488460.db2.gz GCBOOSUFCWMWCB-UHFFFAOYSA-N -1 1 234.263 0.647 50 0 BCAAMM Cc1ccc(C)n1CCC(=O)Nc1nn[n-]n1 ZINC000253402150 387488468 /nfs/dbraw/zinc/48/84/68/387488468.db2.gz GCBOOSUFCWMWCB-UHFFFAOYSA-N -1 1 234.263 0.647 50 0 BCAAMM CN(CCC(=O)[O-])C(=O)c1cc(C2CC2)[nH]n1 ZINC000237233901 388389990 /nfs/dbraw/zinc/38/99/90/388389990.db2.gz LKVCVIOLVFYGEN-UHFFFAOYSA-N -1 1 237.259 0.834 50 0 BCAAMM CN1CCN(c2ccc(N)cc2C(=O)[O-])CC1 ZINC000000874637 132313934 /nfs/dbraw/zinc/31/39/34/132313934.db2.gz CNKGIXMRFVHXAQ-UHFFFAOYSA-N -1 1 235.287 0.719 50 0 BCAAMM O=C1CSc2ccccc2N1Cc1nn[n-]n1 ZINC000002574867 132315236 /nfs/dbraw/zinc/31/52/36/132315236.db2.gz XCXZEKFJJCQKJQ-UHFFFAOYSA-N -1 1 247.283 0.839 50 0 BCAAMM Cc1nc(N2CCCCC2)[n-]c(=O)c1C=O ZINC000005014185 132317398 /nfs/dbraw/zinc/31/73/98/132317398.db2.gz DUSWZCFKWDXOKA-UHFFFAOYSA-N -1 1 221.260 0.881 50 0 BCAAMM CCN1CCN(c2ccc(C(=O)[O-])cn2)CC1 ZINC000013684318 132322293 /nfs/dbraw/zinc/32/22/93/132322293.db2.gz OYRHWCADEHSTBE-UHFFFAOYSA-N -1 1 235.287 0.922 50 0 BCAAMM CN1CCN(c2ccc(C(=O)[O-])cn2)CC1 ZINC000019731766 132326283 /nfs/dbraw/zinc/32/62/83/132326283.db2.gz QHMVJHRGUIQPPU-UHFFFAOYSA-N -1 1 221.260 0.532 50 0 BCAAMM O=c1c([O-])c(N2CCc3ccccc3C2)c1=O ZINC000101396791 410768948 /nfs/dbraw/zinc/76/89/48/410768948.db2.gz SBGYHOYGNHWUCB-UHFFFAOYSA-N -1 1 229.235 0.551 50 0 BCAAMM CC(C)OC(=O)[C@@H](CC(=O)[O-])N1CCCC1 ZINC000002218600 167168273 /nfs/dbraw/zinc/16/82/73/167168273.db2.gz BWGZSBIFRYHBIT-SECBINFHSA-N -1 1 229.276 0.877 50 0 BCAAMM CCOC(=O)CSc1nc(N)cc(=O)[n-]1 ZINC000018083821 170230303 /nfs/dbraw/zinc/23/03/03/170230303.db2.gz WCURZVWSLCULFV-UHFFFAOYSA-N -1 1 229.261 0.007 50 0 BCAAMM CCOC(=O)c1c[n-]nc1C(=O)OCC ZINC000034307124 170289665 /nfs/dbraw/zinc/28/96/65/170289665.db2.gz VZKOLHTYHOVCKT-UHFFFAOYSA-N -1 1 212.205 0.763 50 0 BCAAMM CC[C@H](C)[C@H](NC(=O)CN(C)C)C(=O)[O-] ZINC000012954846 171397274 /nfs/dbraw/zinc/39/72/74/171397274.db2.gz HRABDFZQQCKNTF-CBAPKCEASA-N -1 1 216.281 0.164 50 0 BCAAMM CC(C)[C@H](NC(=O)[C@@H]1CCCN1C)C(=O)[O-] ZINC000082246885 600375977 /nfs/dbraw/zinc/37/59/77/600375977.db2.gz FBHFRJDJKYYWAX-IUCAKERBSA-N -1 1 228.292 0.306 50 0 BCAAMM O=C([O-])c1ccc(/C=C2/NC(=O)NC2=O)cc1 ZINC000000859197 342693793 /nfs/dbraw/zinc/69/37/93/342693793.db2.gz WUTHPFGNYBVSDZ-VMPITWQZSA-N -1 1 232.195 0.565 50 0 BCAAMM CC[C@@H](C)N1CCN(C(=O)CCC(=O)[O-])CC1 ZINC000002456681 342721023 /nfs/dbraw/zinc/72/10/23/342721023.db2.gz LZXSOLSCARRDKP-SNVBAGLBSA-N -1 1 242.319 0.794 50 0 BCAAMM CC(C)(C)OC(=O)[C@H](N)CCC(=O)[O-] ZINC000002560740 342724314 /nfs/dbraw/zinc/72/43/14/342724314.db2.gz QVAQMUAKTNUNLN-ZCFIWIBFSA-N -1 1 203.238 0.520 50 0 BCAAMM COC(=O)c1nn(-c2ccccc2)c([O-])cc1=O ZINC000005700624 346924104 /nfs/dbraw/zinc/92/41/04/346924104.db2.gz PKKHFXIPQXUWGN-UHFFFAOYSA-N -1 1 246.222 0.725 50 0 BCAAMM CC(C)[C@H](Nc1ncnc2[nH]cnc21)C(=O)[O-] ZINC000001683951 187245553 /nfs/dbraw/zinc/24/55/53/187245553.db2.gz NYRSRNGSMXWKQV-LURJTMIESA-N -1 1 235.247 0.874 50 0 in-vitro BCAAMM COC(=O)C[C@H](C)c1c([O-])nc[nH]c1=O ZINC000035287392 343292575 /nfs/dbraw/zinc/29/25/75/343292575.db2.gz XLADYKVTZFVWDT-YFKPBYRVSA-N -1 1 212.205 0.142 50 0 BCAAMM CC(=O)N(C)C[P@](=O)([O-])CN1CCCC1=O ZINC000000056226 344118598 /nfs/dbraw/zinc/11/85/98/344118598.db2.gz PHIVNSPZSKVVCW-UHFFFAOYSA-N -1 1 248.219 0.273 50 0 BCAAMM CCc1c(C)nc(SCC(N)=O)[n-]c1=O ZINC000005021595 344905163 /nfs/dbraw/zinc/90/51/63/344905163.db2.gz YGYLOVWZCNIFNP-UHFFFAOYSA-N -1 1 227.289 0.218 50 0 BCAAMM CC(C)C[C@H](C[P@](=O)([O-])C[NH3+])C(=O)[O-] ZINC000004089923 187302595 /nfs/dbraw/zinc/30/25/95/187302595.db2.gz KOFLYAUGTQFODT-SSDOTTSWSA-N -1 1 223.209 0.920 50 0 BCAAMM NC(=O)c1c(O)nc(-c2ccccc2)[n-]c1=O ZINC000005053247 346259580 /nfs/dbraw/zinc/25/95/80/346259580.db2.gz YSZFBYFMXPCEJH-UHFFFAOYSA-N -1 1 231.211 0.241 50 0 BCAAMM Cc1cccc(N2Cc3nc(=O)[n-]n3C2=O)c1 ZINC000031813694 179123873 /nfs/dbraw/zinc/12/38/73/179123873.db2.gz VIFNNRZUXLRGTR-UHFFFAOYSA-N -1 1 230.227 0.868 50 0 BCAAMM CS(=O)(=O)[N-]c1cc(C2CCOCC2)[nH]n1 ZINC000195568254 347647315 /nfs/dbraw/zinc/64/73/15/347647315.db2.gz URARBYCUVSCORM-UHFFFAOYSA-N -1 1 245.304 0.675 50 0 BCAAMM CCSc1nccnc1-c1nn[n-]n1 ZINC000095282437 350658328 /nfs/dbraw/zinc/65/83/28/350658328.db2.gz AEXMULUFGCOYLR-UHFFFAOYSA-N -1 1 208.250 0.769 50 0 BCAAMM NC(=O)Cc1cc(=O)oc2cc([O-])ccc12 ZINC000001237945 181245985 /nfs/dbraw/zinc/24/59/85/181245985.db2.gz YXBOCMCJTKIUAP-UHFFFAOYSA-N -1 1 219.196 0.526 50 0 BCAAMM [NH3+][C@@H](CCCCC[P@](=O)([O-])O)C(=O)[O-] ZINC000002516019 359640783 /nfs/dbraw/zinc/64/07/83/359640783.db2.gz MYDMWESTDPJANS-LURJTMIESA-N -1 1 225.181 0.136 50 0 in-vivo BCAAMM Cc1ccccc1NC(=O)Cc1nn[n-]n1 ZINC000095214253 200730737 /nfs/dbraw/zinc/73/07/37/200730737.db2.gz OPRZZOSEGWVJOL-UHFFFAOYSA-N -1 1 217.232 0.689 50 0 BCAAMM O=c1[n-]c(CNC2CSCCSC2)n[nH]1 ZINC000584895635 369042129 /nfs/dbraw/zinc/04/21/29/369042129.db2.gz IPZMQSVRUGCYEM-UHFFFAOYSA-N -1 1 246.361 0.449 50 0 BCAAMM O=C(C=C1SC(=O)[N-]C1=O)N1CCCCC1 ZINC000009012640 373121566 /nfs/dbraw/zinc/12/15/66/373121566.db2.gz COROSRIPUHRTOW-VOTSOKGWSA-N -1 1 240.284 0.866 50 0 BCAAMM O=c1ccc2ccc(OCc3nn[n-]n3)cc2o1 ZINC000002447354 183001508 /nfs/dbraw/zinc/00/15/08/183001508.db2.gz YSRZSDDRXAYUBU-UHFFFAOYSA-N -1 1 244.210 0.885 50 0 BCAAMM CCCN1CCN(C)C(=O)[C@@H]1CC(=O)[O-] ZINC000042784287 169203877 /nfs/dbraw/zinc/20/38/77/169203877.db2.gz FVKDOQVZZVURCH-QMMMGPOBSA-N -1 1 214.265 0.014 50 0 BCAAMM O=C([O-])[C@@H]1CC(=O)N(c2ccc3[nH]nnc3c2)C1 ZINC000067788772 383947806 /nfs/dbraw/zinc/94/78/06/383947806.db2.gz PWXFUWGUEOZMPB-ZCFIWIBFSA-N -1 1 246.226 0.395 50 0 BCAAMM O=C([O-])C[C@H]1SC(N2CCCC2)=NC1=O ZINC000004200498 384045361 /nfs/dbraw/zinc/04/53/61/384045361.db2.gz KIWYWSBEVWIDJI-ZCFIWIBFSA-N -1 1 228.273 0.555 50 0 BCAAMM Cc1ccc2nc([C@@H](O)[C@@H](O)C(=O)[O-])[nH]c2c1 ZINC000005818440 384131928 /nfs/dbraw/zinc/13/19/28/384131928.db2.gz PHKLCZMRZBUZCN-DTWKUNHWSA-N -1 1 236.227 0.350 50 0 BCAAMM Cc1ccc2nc([C@@H](O)[C@H](O)C(=O)[O-])[nH]c2c1 ZINC000005818439 384132818 /nfs/dbraw/zinc/13/28/18/384132818.db2.gz PHKLCZMRZBUZCN-IUCAKERBSA-N -1 1 236.227 0.350 50 0 BCAAMM C[NH+](C)C[P@](=O)([O-])CCN1CCCC1=O ZINC000019817646 384541786 /nfs/dbraw/zinc/54/17/86/384541786.db2.gz NTZYMZKDUZJSMU-UHFFFAOYSA-N -1 1 234.236 0.398 50 0 BCAAMM O=C([O-])c1c[nH]n(Cc2ccc(F)cc2)c1=O ZINC000100489154 384644916 /nfs/dbraw/zinc/64/49/16/384644916.db2.gz SZVMEGRIHGHOBA-SECBINFHSA-N -1 1 236.202 0.855 50 0 BCAAMM O=C([O-])C1CCC(N2CCOCC2)CC1 ZINC000082371706 384675361 /nfs/dbraw/zinc/67/53/61/384675361.db2.gz HQOMQLIMVURTHI-UHFFFAOYSA-N -1 1 213.277 0.962 50 0 BCAAMM CCO[N-]C(=O)[C@@H]1CC(=O)N(C2CCCC2)C1 ZINC000058412036 385004704 /nfs/dbraw/zinc/00/47/04/385004704.db2.gz WSQCGWICVLMPRE-SECBINFHSA-N -1 1 240.303 0.845 50 0 BCAAMM O=C([O-])CC[C@@H]1CN2CCSC2=N1 ZINC000064038051 385242956 /nfs/dbraw/zinc/24/29/56/385242956.db2.gz QKWSEWAHYIEGGG-ZCFIWIBFSA-N -1 1 200.263 0.638 50 0 BCAAMM C[C@@H]1C[C@H](C(F)F)N2NC(C(=O)[O-])=NC2=N1 ZINC000033903546 385269757 /nfs/dbraw/zinc/26/97/57/385269757.db2.gz XYHOJJYLZCLYCM-QWWZWVQMSA-N -1 1 232.190 0.072 50 0 BCAAMM COC(=O)[C@@H]1C(=O)C(=C(C)[O-])C(=O)CC1(C)C ZINC000100739062 385287857 /nfs/dbraw/zinc/28/78/57/385287857.db2.gz ZFVYHWOVSACDRU-IUCAKERBSA-N -1 1 240.255 0.549 50 0 BCAAMM COC(=O)[C@@H]1C(=O)C(C(C)=O)=C([O-])CC1(C)C ZINC000100739062 385287866 /nfs/dbraw/zinc/28/78/66/385287866.db2.gz ZFVYHWOVSACDRU-IUCAKERBSA-N -1 1 240.255 0.549 50 0 BCAAMM CSC(=S)[N-][C@@H]1CCS(=O)(=O)C1 ZINC000005298295 385672623 /nfs/dbraw/zinc/67/26/23/385672623.db2.gz FJKMFNQRSXJZBP-RXMQYKEDSA-N -1 1 225.360 0.411 50 0 BCAAMM CSc1nnc(-c2nn[n-]n2)s1 ZINC000095318906 385855370 /nfs/dbraw/zinc/85/53/70/385855370.db2.gz WVVJPQCZTJQFAW-UHFFFAOYSA-N -1 1 200.252 0.440 50 0 BCAAMM CCCCCS(=O)(=O)c1nc[n-]n1 ZINC000060105979 387424952 /nfs/dbraw/zinc/42/49/52/387424952.db2.gz NJWDUFHUMRJMJB-UHFFFAOYSA-N -1 1 203.267 0.769 50 0 BCAAMM O=C(NCc1nn[n-]n1)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1 ZINC000426548511 387579897 /nfs/dbraw/zinc/57/98/97/387579897.db2.gz LMTAAGXYTVMVCI-CFMBBZTMSA-N -1 1 233.275 0.108 50 0 BCAAMM COc1ccc(C=Nc2nnn[n-]2)cc1 ZINC000254740816 388355644 /nfs/dbraw/zinc/35/56/44/388355644.db2.gz GZYMXGNICQTKEV-UHFFFAOYSA-N -1 1 203.205 0.959 50 0 BCAAMM COc1ccc(C=Nc2nn[n-]n2)cc1 ZINC000254740816 388355646 /nfs/dbraw/zinc/35/56/46/388355646.db2.gz GZYMXGNICQTKEV-UHFFFAOYSA-N -1 1 203.205 0.959 50 0 BCAAMM Nc1nnc2c([O-])cc(C(F)(F)F)nn12 ZINC000075843753 388356844 /nfs/dbraw/zinc/35/68/44/388356844.db2.gz WVRQFDSGBAWKHE-UHFFFAOYSA-N -1 1 219.126 0.431 50 0 BCAAMM Cc1cc(C)c(C(=O)Nc2nnn[n-]2)c(=O)[nH]1 ZINC000252487033 388653497 /nfs/dbraw/zinc/65/34/97/388653497.db2.gz HQTZOSHCCWUZJN-UHFFFAOYSA-N -1 1 234.219 0.169 50 0 BCAAMM Cc1cc(C)c(C(=O)Nc2nn[n-]n2)c(=O)[nH]1 ZINC000252487033 388653498 /nfs/dbraw/zinc/65/34/98/388653498.db2.gz HQTZOSHCCWUZJN-UHFFFAOYSA-N -1 1 234.219 0.169 50 0 BCAAMM CN1CCN(c2cccc(C(=O)[O-])n2)CC1 ZINC000040447896 132347695 /nfs/dbraw/zinc/34/76/95/132347695.db2.gz FQTGDFOQINANSY-UHFFFAOYSA-N -1 1 221.260 0.532 50 0 BCAAMM CC(C)OCCS(=O)(=O)c1c[n-]nn1 ZINC000095431584 167250266 /nfs/dbraw/zinc/25/02/66/167250266.db2.gz JEISRUZOFLVRRA-UHFFFAOYSA-N -1 1 219.266 0.003 50 0 BCAAMM CC(C)OCCS(=O)(=O)c1cn[n-]n1 ZINC000095431584 167250269 /nfs/dbraw/zinc/25/02/69/167250269.db2.gz JEISRUZOFLVRRA-UHFFFAOYSA-N -1 1 219.266 0.003 50 0 BCAAMM CCCSc1nc([O-])cc(=O)n1C ZINC000101848114 410796033 /nfs/dbraw/zinc/79/60/33/410796033.db2.gz SNXFRRDNLCEZRP-UHFFFAOYSA-N -1 1 200.263 0.988 50 0 BCAAMM CCCSc1nc(=O)cc([O-])n1C ZINC000101848114 410796040 /nfs/dbraw/zinc/79/60/40/410796040.db2.gz SNXFRRDNLCEZRP-UHFFFAOYSA-N -1 1 200.263 0.988 50 0 BCAAMM C[C@H](c1ccccc1)n1c(=O)cc([O-])[nH]c1=O ZINC000102399343 410836418 /nfs/dbraw/zinc/83/64/18/410836418.db2.gz QBVZEQCXHDDMIC-MRVPVSSYSA-N -1 1 232.239 0.852 50 0 BCAAMM CCO[N-]C(=O)[C@H]1CC(=O)N(CC(C)C)C1 ZINC000044910957 411142242 /nfs/dbraw/zinc/14/22/42/411142242.db2.gz UFKYAODCOIPBQO-VIFPVBQESA-N -1 1 228.292 0.559 50 0 BCAAMM CCNCc1nc2cc(C(=O)[O-])ccc2c(=O)[nH]1 ZINC000005927294 170131689 /nfs/dbraw/zinc/13/16/89/170131689.db2.gz AVKWNZPYOANQBT-UHFFFAOYSA-N -1 1 247.254 0.731 50 0 BCAAMM CCOC(=O)Cc1cnc(COC)[n-]c1=O ZINC000150302701 170235787 /nfs/dbraw/zinc/23/57/87/170235787.db2.gz NXKAERAHGAJBNN-UHFFFAOYSA-N -1 1 226.232 0.434 50 0 BCAAMM CCOC(=O)c1n[n-]c2c1C(=O)N(CC)C2=O ZINC000005126292 170305710 /nfs/dbraw/zinc/30/57/10/170305710.db2.gz PQPXUGQAFWAWPH-UHFFFAOYSA-N -1 1 237.215 0.202 50 0 BCAAMM CCN(CC)CC(=O)Nc1ncccc1O ZINC000049086681 412374447 /nfs/dbraw/zinc/37/44/47/412374447.db2.gz OXKGFSRQBNPIGU-UHFFFAOYSA-N -1 1 223.276 1.068 50 0 BCAAMM CN1CCN([C@H](CC(=O)[O-])c2cccnc2)CC1 ZINC000032918860 173094585 /nfs/dbraw/zinc/09/45/85/173094585.db2.gz OJHUTEJOJTWKOG-GFCCVEGCSA-N -1 1 249.314 0.845 50 0 BCAAMM CNC(=O)c1ccc(S(=O)(=O)[N-]C2CC2)o1 ZINC000048081251 173311516 /nfs/dbraw/zinc/31/15/16/173311516.db2.gz MTHNUEMRBIGYEH-UHFFFAOYSA-N -1 1 244.272 0.080 50 0 BCAAMM COCCNC(=O)c1nc2ccccc2c(=O)[n-]1 ZINC000012409617 174329405 /nfs/dbraw/zinc/32/94/05/174329405.db2.gz MBTPKZSDCBAFHJ-UHFFFAOYSA-N -1 1 247.254 0.299 50 0 BCAAMM COc1ccc2c(c1OC)C(=O)[N-]C2=O ZINC000000238883 175222262 /nfs/dbraw/zinc/22/22/62/175222262.db2.gz CQXJYTYXSDPYCB-UHFFFAOYSA-N -1 1 207.185 0.587 50 0 BCAAMM COc1ccccc1CNc1c([O-])c(=O)c1=O ZINC000101570906 175331087 /nfs/dbraw/zinc/33/10/87/175331087.db2.gz LMISGYSKLWELIO-UHFFFAOYSA-N -1 1 233.223 0.609 50 0 BCAAMM O=C([O-])CCN1CCN(Cc2ccccn2)CC1 ZINC000035126451 488177431 /nfs/dbraw/zinc/17/74/31/488177431.db2.gz OPTNEBWRCQVARX-UHFFFAOYSA-N -1 1 249.314 0.674 50 0 BCAAMM Cc1ccc(C(O)=Cc2[nH]c([S-])nc2O)cc1 ZINC000000272983 342681830 /nfs/dbraw/zinc/68/18/30/342681830.db2.gz WFDMONCMQTVPDI-VIFPVBQESA-N -1 1 248.307 0.941 50 0 BCAAMM [NH3+][C@@H](CCCC[N-]C(=O)C(F)(F)F)C(=O)[O-] ZINC000002384794 342719558 /nfs/dbraw/zinc/71/95/58/342719558.db2.gz PZZHRSVBHRVIMI-YFKPBYRVSA-N -1 1 242.197 0.247 50 0 in-vitro BCAAMM CC(C)(C)OC(=O)N1CCN(CC(=O)[O-])CC1 ZINC000002577011 342725248 /nfs/dbraw/zinc/72/52/48/342725248.db2.gz WZBHMXRBXXCEDD-UHFFFAOYSA-N -1 1 244.291 0.624 50 0 BCAAMM CC(C)Cn1c(O)cc(=O)[nH]c1=S ZINC000003353410 342732657 /nfs/dbraw/zinc/73/26/57/342732657.db2.gz NZGAVEGIJYAIPY-UHFFFAOYSA-N -1 1 200.263 0.276 50 0 BCAAMM O=C1[N-]C(=S)NC(=O)C1C1=NCCC1 ZINC000005350859 342762506 /nfs/dbraw/zinc/76/25/06/342762506.db2.gz HSMHZUBFKRXIRM-UHFFFAOYSA-N -1 1 211.246 0.721 50 0 BCAAMM CC(C)CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000022148708 343042438 /nfs/dbraw/zinc/04/24/38/343042438.db2.gz JESHHVHCSQTFBN-VIFPVBQESA-N -1 1 239.275 0.568 50 0 BCAAMM CC(C)(Sc1nc(N)cc(N)n1)C(=O)[O-] ZINC000004737157 187247208 /nfs/dbraw/zinc/24/72/08/187247208.db2.gz ZTIUIVDLPSVJPR-UHFFFAOYSA-N -1 1 228.277 0.596 50 0 BCAAMM COC(=O)[C@@H]1C(=O)C(=C(C)[O-])C(=O)CC1(C)C ZINC000000287339 343269262 /nfs/dbraw/zinc/26/92/62/343269262.db2.gz ZFVYHWOVSACDRU-BDAKNGLRSA-N -1 1 240.255 0.549 50 0 BCAAMM COC(=O)[C@@H]1C(=O)C(C(C)=O)=C([O-])CC1(C)C ZINC000000287339 343269263 /nfs/dbraw/zinc/26/92/63/343269263.db2.gz ZFVYHWOVSACDRU-BDAKNGLRSA-N -1 1 240.255 0.549 50 0 BCAAMM C=C1N=NC([O-])=C1NNc1ccc(C(N)=O)cc1 ZINC000016134003 343271101 /nfs/dbraw/zinc/27/11/01/343271101.db2.gz FAJFIGCNCUQZSP-UHFFFAOYSA-N -1 1 245.242 0.926 50 0 BCAAMM Cc1cccnc1C(=O)NCCCc1nn[n-]n1 ZINC000095333108 343276299 /nfs/dbraw/zinc/27/62/99/343276299.db2.gz OJIAGRCQCZZHMQ-UHFFFAOYSA-N -1 1 246.274 0.266 50 0 BCAAMM Cn1nc(CN)c(Br)c1C(=O)[O-] ZINC000685944082 537933502 /nfs/dbraw/zinc/93/35/02/537933502.db2.gz GWWRGMPPFOGVEJ-UHFFFAOYSA-N -1 1 234.053 0.340 50 0 BCAAMM Cc1cccc(-n2cnnc2Cc2nnn[n-]2)c1 ZINC000067650067 179001123 /nfs/dbraw/zinc/00/11/23/179001123.db2.gz JZYLGBMKARHMGN-UHFFFAOYSA-N -1 1 241.258 0.680 50 0 BCAAMM Cc1cccc(-n2cnnc2Cc2nn[n-]n2)c1 ZINC000067650067 179001127 /nfs/dbraw/zinc/00/11/27/179001127.db2.gz JZYLGBMKARHMGN-UHFFFAOYSA-N -1 1 241.258 0.680 50 0 BCAAMM CCOC(=O)c1cnc(NC(=O)CC)[n-]c1=O ZINC000005385446 346263115 /nfs/dbraw/zinc/26/31/15/346263115.db2.gz PGDTXFPVJUGYRC-UHFFFAOYSA-N -1 1 239.231 0.707 50 0 BCAAMM O=C1[N-]C(=S)NC1=Cc1cccc(O)c1 ZINC000100463464 191063184 /nfs/dbraw/zinc/06/31/84/191063184.db2.gz TUUSMEPEGIXSAQ-VMPITWQZSA-N -1 1 220.253 0.737 50 0 BCAAMM NC(N)=C(N=Nc1cccc(F)c1)C(=O)[O-] ZINC000261361165 351085414 /nfs/dbraw/zinc/08/54/14/351085414.db2.gz VNGADJNAGXCOMH-AUWJEWJLSA-N -1 1 224.195 0.614 50 0 BCAAMM O=C1[N-]C(=O)[C@@H](Cc2ccncc2)S1 ZINC000004052182 352553989 /nfs/dbraw/zinc/55/39/89/352553989.db2.gz MCYIVMBYMWUAHM-SSDOTTSWSA-N -1 1 208.242 0.976 50 0 BCAAMM O=C([O-])[C@@H]1CCCN1c1ncnc2[nH]cnc21 ZINC000004743190 353148395 /nfs/dbraw/zinc/14/83/95/353148395.db2.gz YCPDXBICAXBCQX-LURJTMIESA-N -1 1 233.231 0.406 50 0 BCAAMM C[C@@H]1CNCCN1C(=O)c1cccc(C(=O)[O-])c1 ZINC000578017574 366182558 /nfs/dbraw/zinc/18/25/58/366182558.db2.gz FAFABXQGTHMAEB-SECBINFHSA-N -1 1 248.282 0.819 50 0 BCAAMM O=C(COC(=O)C1CC1)[N-]C(=O)c1ccccc1 ZINC000006058171 355791228 /nfs/dbraw/zinc/79/12/28/355791228.db2.gz MNAAPFPPOSLJCX-UHFFFAOYSA-N -1 1 247.250 0.896 50 0 BCAAMM O=c1[nH]cnc2[nH]c(C(F)(F)F)nc21 ZINC000001574855 355906924 /nfs/dbraw/zinc/90/69/24/355906924.db2.gz AIDIFVVKEBYXLE-UHFFFAOYSA-N -1 1 204.111 0.665 50 0 BCAAMM O=c1[nH]cnc2[n-]c(C(F)(F)F)nc21 ZINC000001574855 355906926 /nfs/dbraw/zinc/90/69/26/355906926.db2.gz AIDIFVVKEBYXLE-UHFFFAOYSA-N -1 1 204.111 0.665 50 0 BCAAMM O=C1[N-]C(=O)[C@](CO)(c2ccccc2)C(=O)N1 ZINC000075283526 356939317 /nfs/dbraw/zinc/93/93/17/356939317.db2.gz WIRNNGPDEKSCMF-UHFFFAOYSA-N -1 1 234.211 0.123 50 0 BCAAMM Nc1nc([O-])c(CC(=O)Nc2ccccc2)s1 ZINC000004181052 181338004 /nfs/dbraw/zinc/33/80/04/181338004.db2.gz JBEJYILWRIYXME-QMMMGPOBSA-N -1 1 249.295 0.972 50 0 BCAAMM O=c1c2c[nH][n-]c-2c(O)n1-c1ccccc1 ZINC000004697645 368370126 /nfs/dbraw/zinc/37/01/26/368370126.db2.gz IHSLMSKNWDWHEL-DTWKUNHWSA-N -1 1 215.212 0.134 50 0 BCAAMM CC(C)OC(=O)C=C1SC(=O)[N-]C1=O ZINC000004263674 372189836 /nfs/dbraw/zinc/18/98/36/372189836.db2.gz NBIXRLLSGHSWCS-HYXAFXHYSA-N -1 1 215.230 0.805 50 0 BCAAMM O=C(CNC(=O)c1ncccc1[O-])C1CC1 ZINC000133928676 182120482 /nfs/dbraw/zinc/12/04/82/182120482.db2.gz DRNNGJKNVWGYBT-UHFFFAOYSA-N -1 1 220.228 0.496 50 0 BCAAMM O=c1[n-]c(=S)c2[nH]c(=S)[nH]c2[nH]1 ZINC000004552289 183009330 /nfs/dbraw/zinc/00/93/30/183009330.db2.gz IDHADZLSPDGLOW-UHFFFAOYSA-N -1 1 200.248 0.224 50 0 BCAAMM Cc1ccc(S(=O)(=O)N2CCC(=O)[N-]2)cc1 ZINC000001402377 383896028 /nfs/dbraw/zinc/89/60/28/383896028.db2.gz GJOZCHSGDCFAAK-UHFFFAOYSA-N -1 1 240.284 0.421 50 0 BCAAMM O=C([O-])CCCNC(=O)c1ccc2[nH]nnc2c1 ZINC000037434329 383977224 /nfs/dbraw/zinc/97/72/24/383977224.db2.gz JIUIGLKVQFAWKN-UHFFFAOYSA-N -1 1 248.242 0.553 50 0 BCAAMM CCCc1cc(C(=O)N[C@H](C)c2nn[n-]n2)[nH]n1 ZINC000091320028 384117991 /nfs/dbraw/zinc/11/79/91/384117991.db2.gz KMLXFVQFWNWVQE-ZCFIWIBFSA-N -1 1 249.278 0.366 50 0 BCAAMM O=C([O-])CCNC(=O)c1n[nH]c2ccccc21 ZINC000019271478 384515912 /nfs/dbraw/zinc/51/59/12/384515912.db2.gz WTVWOWGKQKGHJV-UHFFFAOYSA-N -1 1 233.227 0.767 50 0 BCAAMM C[C@@H](NC(=O)c1n[nH]c2ccccc21)C(=O)[O-] ZINC000019280110 384516575 /nfs/dbraw/zinc/51/65/75/384516575.db2.gz XHEVNVULFWMQOH-ZCFIWIBFSA-N -1 1 233.227 0.766 50 0 BCAAMM Cc1cc(C)nc([N-]c2n[nH]c(CN)n2)n1 ZINC000252481995 387229550 /nfs/dbraw/zinc/22/95/50/387229550.db2.gz CWMMIXHEASLAIM-UHFFFAOYSA-N -1 1 219.252 0.414 50 0 BCAAMM O=C([O-])CCC(=O)N1CC(N2CCCCC2)C1 ZINC000426684585 387586462 /nfs/dbraw/zinc/58/64/62/387586462.db2.gz XCZFASNBJXCLJU-UHFFFAOYSA-N -1 1 240.303 0.548 50 0 BCAAMM CN1CCC[C@H]1C(=O)NC1(C(=O)[O-])CCCC1 ZINC000426690341 387586625 /nfs/dbraw/zinc/58/66/25/387586625.db2.gz SZQOXPPOOLWYSY-VIFPVBQESA-N -1 1 240.303 0.594 50 0 BCAAMM C[C@@H](NC(=O)OC(C)(C)C)c1nn[n-]n1 ZINC000044885616 387694917 /nfs/dbraw/zinc/69/49/17/387694917.db2.gz SSHHKGHLLSXENO-RXMQYKEDSA-N -1 1 213.241 0.785 50 0 BCAAMM O=C([O-])[C@@H]1CC(=O)N(Cc2n[nH]c3c2CCC3)C1 ZINC000067757888 388407639 /nfs/dbraw/zinc/40/76/39/388407639.db2.gz OWDWHCOERHIAPH-SSDOTTSWSA-N -1 1 249.270 0.332 50 0 BCAAMM CC(=O)OCC(=O)[N-]C(=O)c1ccccc1 ZINC000007109992 397965534 /nfs/dbraw/zinc/96/55/34/397965534.db2.gz SJYPOGMMKSSPLH-UHFFFAOYSA-N -1 1 221.212 0.506 50 0 BCAAMM C[C@@H](c1ccccc1)n1c(=O)cc([O-])[nH]c1=O ZINC000102399341 410836657 /nfs/dbraw/zinc/83/66/57/410836657.db2.gz QBVZEQCXHDDMIC-QMMMGPOBSA-N -1 1 232.239 0.852 50 0 BCAAMM O=c1cc([O-])n(-c2ccc(F)cc2)c(=O)[nH]1 ZINC000102398934 410836707 /nfs/dbraw/zinc/83/67/07/410836707.db2.gz CONVEMKFRCSIOG-UHFFFAOYSA-N -1 1 222.175 0.371 50 0 BCAAMM O=c1c([O-])c(NCc2cccs2)c1=O ZINC000102514634 410843727 /nfs/dbraw/zinc/84/37/27/410843727.db2.gz ZFBJCYFPLZFYSB-UHFFFAOYSA-N -1 1 209.226 0.662 50 0 BCAAMM CCOC(=O)[C@@H](CC(=O)[O-])N1CCCCC1 ZINC000002222281 170249943 /nfs/dbraw/zinc/24/99/43/170249943.db2.gz MOWTYRYWLKBMTP-SECBINFHSA-N -1 1 229.276 0.879 50 0 BCAAMM CCOC(=O)c1c[n-]c(S(=O)(=O)CC)n1 ZINC000004344907 170289875 /nfs/dbraw/zinc/28/98/75/170289875.db2.gz CZERPLCWZBSYIZ-UHFFFAOYSA-N -1 1 232.261 0.380 50 0 BCAAMM CCOC(=O)c1cnc(NC(N)=S)[n-]c1=O ZINC000253537496 170301245 /nfs/dbraw/zinc/30/12/45/170301245.db2.gz HNQKCXWJRSFBJP-UHFFFAOYSA-N -1 1 242.260 0.014 50 0 BCAAMM CCOC(=O)c1nnc(C(=O)OCC)[n-]1 ZINC000005043739 170309767 /nfs/dbraw/zinc/30/97/67/170309767.db2.gz XQMJMFZFMXRZSN-UHFFFAOYSA-N -1 1 213.193 0.158 50 0 BCAAMM CS(=O)(=O)[N-]c1ccc(-c2cc[nH]n2)cn1 ZINC000067805143 411788106 /nfs/dbraw/zinc/78/81/06/411788106.db2.gz SPUKTMCKVNYJDH-UHFFFAOYSA-N -1 1 238.272 0.843 50 0 BCAAMM CN1CC[C@@H](NC(=O)c2cccc(C(=O)[O-])n2)C1 ZINC000042550097 173124078 /nfs/dbraw/zinc/12/40/78/173124078.db2.gz BUAIQHJQMRAKCB-MRVPVSSYSA-N -1 1 249.270 0.214 50 0 BCAAMM CNC(=O)c1cc2ccc([O-])cc2oc1=O ZINC000013942773 173310244 /nfs/dbraw/zinc/31/02/44/173310244.db2.gz QHYOIVHJCSZPBA-UHFFFAOYSA-N -1 1 219.196 0.858 50 0 BCAAMM COc1ccc(N2Cc3nc(=O)[n-]n3C2=O)cc1 ZINC000015085571 175140120 /nfs/dbraw/zinc/14/01/20/175140120.db2.gz HRMIDPYTBWBOIL-UHFFFAOYSA-N -1 1 246.226 0.568 50 0 BCAAMM CC(C)(NCC(=O)N1CCCCCC1)C(=O)[O-] ZINC000087625788 491091137 /nfs/dbraw/zinc/09/11/37/491091137.db2.gz LYVIXLSJIPQTTB-UHFFFAOYSA-N -1 1 242.319 0.842 50 0 BCAAMM CC(C)[C@H](SCc1nn[nH]n1)C(=O)[O-] ZINC000308647825 259303070 /nfs/dbraw/zinc/30/30/70/259303070.db2.gz IGKUQQDFWGPEAP-LURJTMIESA-N -1 1 216.266 0.542 50 0 BCAAMM CCc1cc(=O)[n-]c(S[C@H](C)C(=O)OC)n1 ZINC000001394662 342699714 /nfs/dbraw/zinc/69/97/14/342699714.db2.gz SPVZPGCBPHHKDK-ZCFIWIBFSA-N -1 1 242.300 0.986 50 0 BCAAMM CC(C)(C)CN1CCNC(=O)[C@H]1CC(=O)[O-] ZINC000001926598 342713661 /nfs/dbraw/zinc/71/36/61/342713661.db2.gz OHVZFAKJLVVGKW-MRVPVSSYSA-N -1 1 228.292 0.308 50 0 BCAAMM CC(C)(C)OC(=O)N1CCNC[C@H]1C(=O)[O-] ZINC000002391688 342719735 /nfs/dbraw/zinc/71/97/35/342719735.db2.gz MPOFEHGMWPHBSF-ZETCQYMHSA-N -1 1 230.264 0.280 50 0 BCAAMM O=C([O-])[C@H]1C[C@H](O)CN1Cc1ccccc1 ZINC000004020203 342741102 /nfs/dbraw/zinc/74/11/02/342741102.db2.gz OLILHOGNIHPBCP-WDEREUQCSA-N -1 1 221.256 0.706 50 0 BCAAMM CC(C)(C)OC(=O)N1CCN[C@@H](C(=O)[O-])C1 ZINC000004202265 342743675 /nfs/dbraw/zinc/74/36/75/342743675.db2.gz YRYAXQJXMBETAT-SSDOTTSWSA-N -1 1 230.264 0.280 50 0 BCAAMM O=c1c(-c2nn[n-]n2)coc2ccccc21 ZINC000012367614 342850024 /nfs/dbraw/zinc/85/00/24/342850024.db2.gz HJOBCUUZGWRLTO-UHFFFAOYSA-N -1 1 214.184 0.973 50 0 BCAAMM Nc1nc(NCc2ccccc2)cc(=O)[nH]1 ZINC000016991231 342918820 /nfs/dbraw/zinc/91/88/20/342918820.db2.gz AMUUMZBZKZBKPH-UHFFFAOYSA-N -1 1 216.244 0.964 50 0 BCAAMM O=C([O-])c1ccc(OCc2nn[nH]n2)cc1 ZINC000038478310 343375659 /nfs/dbraw/zinc/37/56/59/343375659.db2.gz DJUCOBREGDVEJG-UHFFFAOYSA-N -1 1 220.188 0.477 50 0 BCAAMM CC(C)(C)OC(=O)N1CCN[C@@H](CC(=O)[O-])C1 ZINC000038531913 343376382 /nfs/dbraw/zinc/37/63/82/343376382.db2.gz JTCVUIFTKFUZNA-QMMMGPOBSA-N -1 1 244.291 0.670 50 0 BCAAMM COC(=O)c1nnc(Br)[n-]1 ZINC000040457316 343404653 /nfs/dbraw/zinc/40/46/53/343404653.db2.gz GRIBRWPXKUMRDX-UHFFFAOYSA-N -1 1 205.999 0.354 50 0 BCAAMM COC(=O)c1n[n-]c(Br)n1 ZINC000040457316 343404655 /nfs/dbraw/zinc/40/46/55/343404655.db2.gz GRIBRWPXKUMRDX-UHFFFAOYSA-N -1 1 205.999 0.354 50 0 BCAAMM O=C1[N-]C(=S)NC1=Cc1ccc2c(c1)OCO2 ZINC000000187895 344610773 /nfs/dbraw/zinc/61/07/73/344610773.db2.gz PKAJHHBFVYAMMP-CLTKARDFSA-N -1 1 248.263 0.761 50 0 BCAAMM O=C1[N-]C(=S)NC1=Cc1ccncc1 ZINC000000187913 187301094 /nfs/dbraw/zinc/30/10/94/187301094.db2.gz UUHVFUOYXBQCBY-FNORWQNLSA-N -1 1 205.242 0.427 50 0 BCAAMM Cn1cc(-c2nnn[n-]2)c(C(F)(F)F)n1 ZINC000095216226 345684555 /nfs/dbraw/zinc/68/45/55/345684555.db2.gz QHOGTOULUFDDHZ-UHFFFAOYSA-N -1 1 218.142 0.619 50 0 BCAAMM Cn1cc(-c2nn[n-]n2)c(C(F)(F)F)n1 ZINC000095216226 345684558 /nfs/dbraw/zinc/68/45/58/345684558.db2.gz QHOGTOULUFDDHZ-UHFFFAOYSA-N -1 1 218.142 0.619 50 0 BCAAMM Cc1nc2c(c(=O)[n-]1)NC(=O)[C@H](CC(C)C)N2 ZINC000005490231 346241262 /nfs/dbraw/zinc/24/12/62/346241262.db2.gz JZJOBXMVCNVMHS-ZETCQYMHSA-N -1 1 236.275 0.857 50 0 BCAAMM Cc1cccc(C(=O)Nc2nnn[n-]2)c1 ZINC000006815750 179026114 /nfs/dbraw/zinc/02/61/14/179026114.db2.gz UTYDNHXZDLXVIL-UHFFFAOYSA-N -1 1 203.205 0.760 50 0 BCAAMM Cc1cccc(C(=O)Nc2nn[n-]n2)c1 ZINC000006815750 179026117 /nfs/dbraw/zinc/02/61/17/179026117.db2.gz UTYDNHXZDLXVIL-UHFFFAOYSA-N -1 1 203.205 0.760 50 0 BCAAMM Cc1ccc(Cn2c([O-])cc(=O)[nH]c2=O)cc1 ZINC000008550071 346775837 /nfs/dbraw/zinc/77/58/37/346775837.db2.gz ITANTJLEASLTJT-UHFFFAOYSA-N -1 1 232.239 0.964 50 0 BCAAMM Cc1ccccc1-n1c(=O)cc([O-])[nH]c1=O ZINC000096411545 179241580 /nfs/dbraw/zinc/24/15/80/179241580.db2.gz BMDCWVUDFLNYLC-UHFFFAOYSA-N -1 1 218.212 0.540 50 0 BCAAMM Cc1ccccc1-n1c([O-])cc(=O)[nH]c1=O ZINC000096411545 179241583 /nfs/dbraw/zinc/24/15/83/179241583.db2.gz BMDCWVUDFLNYLC-UHFFFAOYSA-N -1 1 218.212 0.540 50 0 BCAAMM C[C@@]1(C(=O)Nc2nnn[n-]2)CC1(Cl)Cl ZINC000002771483 347513193 /nfs/dbraw/zinc/51/31/93/347513193.db2.gz AICVSAKHJJHMAE-YFKPBYRVSA-N -1 1 236.062 0.722 50 0 BCAAMM C[C@@]1(C(=O)Nc2nn[n-]n2)CC1(Cl)Cl ZINC000002771483 347513196 /nfs/dbraw/zinc/51/31/96/347513196.db2.gz AICVSAKHJJHMAE-YFKPBYRVSA-N -1 1 236.062 0.722 50 0 BCAAMM Cc1cccn2c(=O)c(-c3nn[n-]n3)cnc12 ZINC000005783214 179355523 /nfs/dbraw/zinc/35/55/23/179355523.db2.gz HIANJWSAHKJQTH-UHFFFAOYSA-N -1 1 228.215 0.183 50 0 world BCAAMM Cc1nc(NN)[n-]c(=O)c1Cc1ccccc1 ZINC000008535893 180020349 /nfs/dbraw/zinc/02/03/49/180020349.db2.gz YBHIHNWMGGDBAH-UHFFFAOYSA-N -1 1 230.271 0.955 50 0 BCAAMM [NH3+][C@H](CCCCCC[P@](=O)([O-])O)C(=O)[O-] ZINC000002149823 363411939 /nfs/dbraw/zinc/41/19/39/363411939.db2.gz KGGCRFYWXLVUQQ-SSDOTTSWSA-N -1 1 239.208 0.527 50 0 BCAAMM CSCC[C@H]1N[C@@H](C(=O)[O-])CS1 ZINC000037472117 359986634 /nfs/dbraw/zinc/98/66/34/359986634.db2.gz HNYDDPYIPQVLDL-RITPCOANSA-N -1 1 207.320 0.855 50 0 BCAAMM CCCN1CCN(C)C(=O)[C@H]1CC(=O)[O-] ZINC000042784288 169202671 /nfs/dbraw/zinc/20/26/71/169202671.db2.gz FVKDOQVZZVURCH-MRVPVSSYSA-N -1 1 214.265 0.014 50 0 BCAAMM c1nn(-c2ccccc2)nc1-c1nn[n-]n1 ZINC000000353605 183386764 /nfs/dbraw/zinc/38/67/64/183386764.db2.gz SGEBOFZTVYARIF-UHFFFAOYSA-N -1 1 213.204 0.447 50 0 BCAAMM O=C1OCCN1S(=O)(=O)[N-]C1CCCCC1 ZINC000035287622 383848662 /nfs/dbraw/zinc/84/86/62/383848662.db2.gz KHHIZDHJUJCHSL-UHFFFAOYSA-N -1 1 248.304 0.606 50 0 BCAAMM COC(=O)c1cccc(OCc2nn[n-]n2)c1 ZINC000004487993 384063631 /nfs/dbraw/zinc/06/36/31/384063631.db2.gz XEELQZUOWNDZBQ-UHFFFAOYSA-N -1 1 234.215 0.565 50 0 BCAAMM O=S(=O)(Cc1ccccc1)c1ncn[n-]1 ZINC000010494750 384277254 /nfs/dbraw/zinc/27/72/54/384277254.db2.gz JPQPSCZRSYIJIJ-UHFFFAOYSA-N -1 1 223.257 0.779 50 0 BCAAMM O=S(=O)(Cc1ccccc1)c1nc[n-]n1 ZINC000010494750 384277259 /nfs/dbraw/zinc/27/72/59/384277259.db2.gz JPQPSCZRSYIJIJ-UHFFFAOYSA-N -1 1 223.257 0.779 50 0 BCAAMM C[N-]S(=O)(=O)c1ccc(C(=O)NC(C)C)o1 ZINC000032632764 384335845 /nfs/dbraw/zinc/33/58/45/384335845.db2.gz ZEKNUQVJJHHEFH-UHFFFAOYSA-N -1 1 246.288 0.326 50 0 BCAAMM CC(C)[C@H](NC(=O)C[N@H+]1CCC[C@@H]1C)C(=O)[O-] ZINC000236685692 384560429 /nfs/dbraw/zinc/56/04/29/384560429.db2.gz SQXUXDRTEDMUMK-ONGXEEELSA-N -1 1 242.319 0.696 50 0 BCAAMM CC(C)[C@H](NC(=O)CN1CCC[C@@H]1C)C(=O)[O-] ZINC000236685692 384560435 /nfs/dbraw/zinc/56/04/35/384560435.db2.gz SQXUXDRTEDMUMK-ONGXEEELSA-N -1 1 242.319 0.696 50 0 BCAAMM Cc1nnc(SCc2cc(=O)[nH][n-]2)s1 ZINC000100916832 384658266 /nfs/dbraw/zinc/65/82/66/384658266.db2.gz WUYZKBPJKNBNFJ-UHFFFAOYSA-N -1 1 228.302 0.815 50 0 BCAAMM CSC(=S)[N-][C@H]1CCS(=O)(=O)C1 ZINC000005298297 385002514 /nfs/dbraw/zinc/00/25/14/385002514.db2.gz FJKMFNQRSXJZBP-YFKPBYRVSA-N -1 1 225.360 0.411 50 0 BCAAMM CC(C)(C)OC(=O)NCCc1nn[n-]n1 ZINC000095139717 385110333 /nfs/dbraw/zinc/11/03/33/385110333.db2.gz SCXAGZJRSIXHQL-UHFFFAOYSA-N -1 1 213.241 0.267 50 0 BCAAMM CC[N@@H+](CCC(=O)[O-])CP(C)(=O)[O-] ZINC000003117866 385199988 /nfs/dbraw/zinc/19/99/88/385199988.db2.gz CAAOZFIOSRLVMM-UHFFFAOYSA-N -1 1 209.182 0.641 50 0 BCAAMM CC[NH+](CCC(=O)[O-])C[P@@](C)(=O)[O-] ZINC000003117866 385200001 /nfs/dbraw/zinc/20/00/01/385200001.db2.gz CAAOZFIOSRLVMM-UHFFFAOYSA-N -1 1 209.182 0.641 50 0 BCAAMM CC[NH+](CCC(=O)[O-])C[P@](C)(=O)[O-] ZINC000003117866 385200005 /nfs/dbraw/zinc/20/00/05/385200005.db2.gz CAAOZFIOSRLVMM-UHFFFAOYSA-N -1 1 209.182 0.641 50 0 BCAAMM COC(=O)c1cccc(CN2CC(C(=O)[O-])C2)c1 ZINC000263622888 386157290 /nfs/dbraw/zinc/15/72/90/386157290.db2.gz BRZLSYRPFMQFGO-UHFFFAOYSA-N -1 1 249.266 0.990 50 0 BCAAMM O=C1[N-]C(=S)NC(=O)C12CC=CCC2 ZINC000095811470 386547685 /nfs/dbraw/zinc/54/76/85/386547685.db2.gz JGOQTNAJWVVNJM-UHFFFAOYSA-N -1 1 210.258 0.244 50 0 BCAAMM C[C@H](NC(=O)OC(C)(C)C)c1nn[n-]n1 ZINC000044885613 387696281 /nfs/dbraw/zinc/69/62/81/387696281.db2.gz SSHHKGHLLSXENO-YFKPBYRVSA-N -1 1 213.241 0.785 50 0 BCAAMM C[N-]S(=O)(=O)c1cc(F)ccc1F ZINC000008447530 388405492 /nfs/dbraw/zinc/40/54/92/388405492.db2.gz KOGVERLSSHIQHV-UHFFFAOYSA-N -1 1 207.201 0.873 50 0 BCAAMM O=Cc1ccc(/C=C2/NC(=S)[N-]C2=O)cc1 ZINC000012341250 388716878 /nfs/dbraw/zinc/71/68/78/388716878.db2.gz HNODPNOYBRLDLH-WEVVVXLNSA-N -1 1 232.264 0.844 50 0 BCAAMM O=C([O-])CCN1CCN(c2cnccn2)CC1 ZINC000035687095 132339207 /nfs/dbraw/zinc/33/92/07/132339207.db2.gz YHOZVQDZWBJYKU-UHFFFAOYSA-N -1 1 236.275 0.073 50 0 BCAAMM Cc1nc(-c2ccccn2)[n-]c(=O)c1CC(N)=O ZINC000048754729 411215220 /nfs/dbraw/zinc/21/52/20/411215220.db2.gz YSUZOKSWXGWFOU-UHFFFAOYSA-N -1 1 244.254 0.168 50 0 BCAAMM CCOC(=O)[C@H](CC(=O)[O-])N1CCCCC1 ZINC000002222283 170270518 /nfs/dbraw/zinc/27/05/18/170270518.db2.gz MOWTYRYWLKBMTP-VIFPVBQESA-N -1 1 229.276 0.879 50 0 BCAAMM CCOC(=O)c1cnc(N(CC)CC)[n-]c1=O ZINC000000394082 170301842 /nfs/dbraw/zinc/30/18/42/170301842.db2.gz SIRHVXKNZNIEEV-UHFFFAOYSA-N -1 1 239.275 0.793 50 0 BCAAMM CC[C@H](C)N1CCN(C(=O)CC(=O)[O-])CC1 ZINC000002456679 171318845 /nfs/dbraw/zinc/31/88/45/171318845.db2.gz DTKZOLYFQNHPTM-VIFPVBQESA-N -1 1 228.292 0.404 50 0 BCAAMM CCn1c(=S)[n-]nc1N1CCOCC1 ZINC000004206928 172146258 /nfs/dbraw/zinc/14/62/58/172146258.db2.gz VYSYDSSGQZYSEK-UHFFFAOYSA-N -1 1 214.294 0.797 50 0 BCAAMM COCCS(=O)(=O)[N-]c1ncccc1F ZINC000096496325 174373682 /nfs/dbraw/zinc/37/36/82/174373682.db2.gz DHWRTLIIBRWLJZ-UHFFFAOYSA-N -1 1 234.252 0.609 50 0 BCAAMM Cc1nonc1CNC1(C(=O)[O-])CCCC1 ZINC000585138088 597079325 /nfs/dbraw/zinc/07/93/25/597079325.db2.gz NPMIEFGEQWOVNY-UHFFFAOYSA-N -1 1 225.248 0.865 50 0 BCAAMM O=C([O-])CNC(=O)c1cc(F)cc2nc[nH]c21 ZINC000170596790 361772761 /nfs/dbraw/zinc/77/27/61/361772761.db2.gz CSPJDXKXLSNGEI-UHFFFAOYSA-N -1 1 237.190 0.516 50 0 BCAAMM N[C@H](CC(=O)[O-])C(=O)OCc1ccccc1 ZINC000001731793 342711689 /nfs/dbraw/zinc/71/16/89/342711689.db2.gz NJSRYBIBUXBNSW-SECBINFHSA-N -1 1 223.228 0.532 50 0 BCAAMM N[C@@H](CS(=O)(=O)Cc1ccccc1)C(=O)[O-] ZINC000002387136 342719788 /nfs/dbraw/zinc/71/97/88/342719788.db2.gz KDIYEJQJSZCWGR-VIFPVBQESA-N -1 1 243.284 0.013 50 0 in-vitro BCAAMM COCc1cc(=O)[n-]c(-c2cccnc2)n1 ZINC000004023423 342740959 /nfs/dbraw/zinc/74/09/59/342740959.db2.gz TYFJSEBSLWUOFP-UHFFFAOYSA-N -1 1 217.228 0.978 50 0 BCAAMM Cn1c([C@H]2CCS(=O)(=O)C2)n[n-]c1=S ZINC000004218424 342744500 /nfs/dbraw/zinc/74/45/00/342744500.db2.gz DKBGWDGEMVCULB-YFKPBYRVSA-N -1 1 233.318 0.380 50 0 BCAAMM CC(=O)N[C@@H](Cc1ccccc1)[P@](=O)([O-])O ZINC000002497110 342721341 /nfs/dbraw/zinc/72/13/41/342721341.db2.gz JPLWBAQNOPYJKP-SNVBAGLBSA-N -1 1 243.199 0.869 50 0 BCAAMM NC1=NC(=O)C(CCCCCC(=O)[O-])C(=O)N1 ZINC000005494311 342764913 /nfs/dbraw/zinc/76/49/13/342764913.db2.gz VDOWXMCIVHQCEJ-UHFFFAOYSA-N -1 1 241.247 0.658 50 0 BCAAMM CCCc1cc(=O)[n-]c(SCC(N)=O)n1 ZINC000008586367 342801059 /nfs/dbraw/zinc/80/10/59/342801059.db2.gz MISINXDMDMFTDO-UHFFFAOYSA-N -1 1 227.289 0.300 50 0 BCAAMM O=C([O-])CCN1CCN(C(=O)C2CC2)CC1 ZINC000035125597 398303337 /nfs/dbraw/zinc/30/33/37/398303337.db2.gz DPXGKZSKEARUDY-UHFFFAOYSA-N -1 1 226.276 0.015 50 0 BCAAMM Cn1c(=O)c2[n-]c(=O)cnc2n(C)c1=S ZINC000013555221 342867647 /nfs/dbraw/zinc/86/76/47/342867647.db2.gz WULVWVCDFTYVOT-UHFFFAOYSA-N -1 1 224.245 0.102 50 0 BCAAMM Cn1c(CN2CCOCC2)n[n-]c1=S ZINC000020018365 342966420 /nfs/dbraw/zinc/96/64/20/342966420.db2.gz VPCCCDBKLNFOJR-UHFFFAOYSA-N -1 1 214.294 0.310 50 0 BCAAMM O=S1(=O)[N-]C[C@@H](O)c2cc(Cl)sc21 ZINC000022002671 343033648 /nfs/dbraw/zinc/03/36/48/343033648.db2.gz OFJGKGNJDCLNPM-SCSAIBSYSA-N -1 1 239.705 0.727 50 0 BCAAMM O=C([O-])c1ccccc1OCc1nn[nH]n1 ZINC000045919555 343535619 /nfs/dbraw/zinc/53/56/19/343535619.db2.gz WCUYWRVORHNWNL-UHFFFAOYSA-N -1 1 220.188 0.477 50 0 BCAAMM CCc1c(C)nc(SCC(=O)OC)[n-]c1=O ZINC000005155355 344980484 /nfs/dbraw/zinc/98/04/84/344980484.db2.gz JJHPBYFDXKIEFT-UHFFFAOYSA-N -1 1 242.300 0.906 50 0 BCAAMM O=C([O-])Cc1n[nH]c(C2CCOCC2)n1 ZINC000258220989 345781090 /nfs/dbraw/zinc/78/10/90/345781090.db2.gz YOJGFOOECQEENO-UHFFFAOYSA-N -1 1 211.221 0.326 50 0 BCAAMM C[C@@]([NH3+])(CCCC[P@](=O)([O-])O)C(=O)[O-] ZINC000002140007 363301278 /nfs/dbraw/zinc/30/12/78/363301278.db2.gz WQXASEIMOZNGLL-SSDOTTSWSA-N -1 1 225.181 0.136 50 0 BCAAMM CSCC[C@@H]1N[C@@H](C(=O)[O-])CS1 ZINC000037472116 359986761 /nfs/dbraw/zinc/98/67/61/359986761.db2.gz HNYDDPYIPQVLDL-PHDIDXHHSA-N -1 1 207.320 0.855 50 0 BCAAMM Cc1c(/C=C2/NC(=S)[N-]C2=O)cnn1C ZINC000006921737 361138401 /nfs/dbraw/zinc/13/84/01/361138401.db2.gz DGHJWVOAAIQQJJ-XVNBXDOJSA-N -1 1 222.273 0.074 50 0 BCAAMM Nc1[nH][nH]c(=O)c1N=Nc1cccc(C(=O)[O-])c1 ZINC000252589144 363912317 /nfs/dbraw/zinc/91/23/17/363912317.db2.gz AHIJKFQHHHGDBR-ZETCQYMHSA-N -1 1 247.214 0.239 50 0 BCAAMM Cc1cc(C)c(C(=O)NC[C@@H](C)c2nn[n-]n2)o1 ZINC000153756360 367891698 /nfs/dbraw/zinc/89/16/98/367891698.db2.gz LWRLZZWEMWDGFU-SSDOTTSWSA-N -1 1 249.274 0.943 50 0 BCAAMM O=c1c2c[nH][n-]c-2c(O)n1-c1ccccc1 ZINC000108240454 368384917 /nfs/dbraw/zinc/38/49/17/368384917.db2.gz IHSLMSKNWDWHEL-BDAKNGLRSA-N -1 1 215.212 0.134 50 0 BCAAMM O=C(Cc1ccc2c(c1)OCC2)Nc1nnn[n-]1 ZINC000079477907 182038083 /nfs/dbraw/zinc/03/80/83/182038083.db2.gz AHGIZPJHTOKDOM-UHFFFAOYSA-N -1 1 245.242 0.316 50 0 BCAAMM O=C(Cc1ccc2c(c1)OCC2)Nc1nn[n-]n1 ZINC000079477907 182038086 /nfs/dbraw/zinc/03/80/86/182038086.db2.gz AHGIZPJHTOKDOM-UHFFFAOYSA-N -1 1 245.242 0.316 50 0 BCAAMM O=C([O-])c1nc[n-]c1C(=O)Nc1cc[nH+]cc1 ZINC000002598907 182387622 /nfs/dbraw/zinc/38/76/22/182387622.db2.gz STBZSRBTWYFPLN-UHFFFAOYSA-N -1 1 232.199 0.755 50 0 BCAAMM CS(=O)(=O)[N-]c1cccc2n[nH]cc21 ZINC000001395175 383895462 /nfs/dbraw/zinc/89/54/62/383895462.db2.gz CAMWAWBWBXRPRP-UHFFFAOYSA-N -1 1 211.246 0.934 50 0 in-vitro BCAAMM CN(Cc1nn[n-]n1)C(=O)c1ccccc1 ZINC000068576923 384000104 /nfs/dbraw/zinc/00/01/04/384000104.db2.gz ONTDUMIVERTYIA-UHFFFAOYSA-N -1 1 217.232 0.472 50 0 BCAAMM O=C([O-])c1ccccc1C(=O)N1CCNCC1 ZINC000002505900 383966585 /nfs/dbraw/zinc/96/65/85/383966585.db2.gz FZYJHCSEASCMOO-UHFFFAOYSA-N -1 1 234.255 0.430 50 0 BCAAMM Cc1ccc2nc([C@H](O)[C@@H](O)C(=O)[O-])[nH]c2c1 ZINC000005818431 384133280 /nfs/dbraw/zinc/13/32/80/384133280.db2.gz PHKLCZMRZBUZCN-RKDXNWHRSA-N -1 1 236.227 0.350 50 0 BCAAMM C[C@]1(C(=O)Nc2nnn[n-]2)CC1(Cl)Cl ZINC000002771484 384187116 /nfs/dbraw/zinc/18/71/16/384187116.db2.gz AICVSAKHJJHMAE-RXMQYKEDSA-N -1 1 236.062 0.722 50 0 BCAAMM C[C@]1(C(=O)Nc2nn[n-]n2)CC1(Cl)Cl ZINC000002771484 384187121 /nfs/dbraw/zinc/18/71/21/384187121.db2.gz AICVSAKHJJHMAE-RXMQYKEDSA-N -1 1 236.062 0.722 50 0 BCAAMM CC(=O)n1c2ccccc2nc1-c1nn[n-]n1 ZINC000016322080 384457438 /nfs/dbraw/zinc/45/74/38/384457438.db2.gz KMHPOQIPANGEDB-UHFFFAOYSA-N -1 1 228.215 0.877 50 0 BCAAMM Cc1cc(C)nc(NC=C2NC(=S)[N-]C2=O)n1 ZINC000100944823 384658131 /nfs/dbraw/zinc/65/81/31/384658131.db2.gz XXRYMQBRVFDIOY-DAXSKMNVSA-N -1 1 249.299 0.351 50 0 BCAAMM O=C(Nc1ncn[n-]1)[C@H]1Cc2ccccc2S1 ZINC000023141138 384790228 /nfs/dbraw/zinc/79/02/28/384790228.db2.gz HEKGQFFTEJFXOT-SECBINFHSA-N -1 1 246.295 0.882 50 0 BCAAMM O=C([O-])Cc1c(O)[nH]c2ccccc2c1=O ZINC000018137170 384882517 /nfs/dbraw/zinc/88/25/17/384882517.db2.gz PYXNSMSPALGSSA-UHFFFAOYSA-N -1 1 219.196 0.861 50 0 BCAAMM O=C([O-])Cc1c(=O)[nH]c2ccccc2c1O ZINC000018137170 384882520 /nfs/dbraw/zinc/88/25/20/384882520.db2.gz PYXNSMSPALGSSA-UHFFFAOYSA-N -1 1 219.196 0.861 50 0 BCAAMM Cc1onc(N)c1S(=O)(=O)[N-]C(C)C ZINC000289388535 385197304 /nfs/dbraw/zinc/19/73/04/385197304.db2.gz OQZITBXEUXWSRF-UHFFFAOYSA-N -1 1 219.266 0.252 50 0 BCAAMM Cc1ccc(NC(=O)Cc2nn[n-]n2)cc1 ZINC000095212564 385850124 /nfs/dbraw/zinc/85/01/24/385850124.db2.gz CALZDWXJGPQRES-UHFFFAOYSA-N -1 1 217.232 0.689 50 0 BCAAMM C[C@H](NC(=O)c1ccc([O-])cn1)c1nncn1C ZINC000218913098 385911470 /nfs/dbraw/zinc/91/14/70/385911470.db2.gz VVECDJQGJXJSKD-ZETCQYMHSA-N -1 1 247.258 0.407 50 0 BCAAMM C[C@]1(NC(=O)c2ncccc2[O-])CCOC1 ZINC000097377865 387469083 /nfs/dbraw/zinc/46/90/83/387469083.db2.gz PHCVTDZGDVVHDA-NSHDSACASA-N -1 1 222.244 0.696 50 0 BCAAMM O=C(Nc1nnn[n-]1)[C@@H]1C[C@H]1c1ccccc1 ZINC000006618318 387591490 /nfs/dbraw/zinc/59/14/90/387591490.db2.gz FOTIDNMOCFEKTH-DTWKUNHWSA-N -1 1 229.243 0.942 50 0 BCAAMM O=C(Nc1nn[n-]n1)[C@@H]1C[C@H]1c1ccccc1 ZINC000006618318 387591494 /nfs/dbraw/zinc/59/14/94/387591494.db2.gz FOTIDNMOCFEKTH-DTWKUNHWSA-N -1 1 229.243 0.942 50 0 BCAAMM O=C(Nc1nnn[n-]1)[C@H]1C[C@H]1c1ccccc1 ZINC000006618313 387591942 /nfs/dbraw/zinc/59/19/42/387591942.db2.gz FOTIDNMOCFEKTH-IUCAKERBSA-N -1 1 229.243 0.942 50 0 BCAAMM O=C(Nc1nn[n-]n1)[C@H]1C[C@H]1c1ccccc1 ZINC000006618313 387591947 /nfs/dbraw/zinc/59/19/47/387591947.db2.gz FOTIDNMOCFEKTH-IUCAKERBSA-N -1 1 229.243 0.942 50 0 BCAAMM COC(=O)c1cccc(C(=O)Nc2nnn[n-]2)c1 ZINC000069980242 388432485 /nfs/dbraw/zinc/43/24/85/388432485.db2.gz NWWWTNYURVCKDY-UHFFFAOYSA-N -1 1 247.214 0.239 50 0 BCAAMM COC(=O)c1cccc(C(=O)Nc2nn[n-]n2)c1 ZINC000069980242 388432488 /nfs/dbraw/zinc/43/24/88/388432488.db2.gz NWWWTNYURVCKDY-UHFFFAOYSA-N -1 1 247.214 0.239 50 0 BCAAMM CCc1ccccc1-n1c([O-])cc(=O)[nH]c1=O ZINC000095190724 388762291 /nfs/dbraw/zinc/76/22/91/388762291.db2.gz IEJORKHKMOEVOZ-UHFFFAOYSA-N -1 1 232.239 0.794 50 0 BCAAMM CN1CCN(c2ncccc2C(=O)[O-])CC1 ZINC000019801866 132327300 /nfs/dbraw/zinc/32/73/00/132327300.db2.gz IKHWOUUYKLSAGZ-UHFFFAOYSA-N -1 1 221.260 0.532 50 0 BCAAMM CCOC(=O)CSc1nc(OC)cc(=O)[n-]1 ZINC000009190219 170230044 /nfs/dbraw/zinc/23/00/44/170230044.db2.gz QQZFFNQUMDSMSO-UHFFFAOYSA-N -1 1 244.272 0.434 50 0 BCAAMM COc1ccc2o/c(=N\[O-])c(C(N)=O)cc2c1 ZINC000013451830 175229968 /nfs/dbraw/zinc/22/99/68/175229968.db2.gz GKPJFZOJASVXFY-QBFSEMIESA-N -1 1 234.211 0.830 50 0 BCAAMM C[C@@H]1CN(Cc2cccc(C(=O)[O-])n2)CCN1C ZINC000097619480 176304391 /nfs/dbraw/zinc/30/43/91/176304391.db2.gz LWCYGZAPEPNICM-SNVBAGLBSA-N -1 1 249.314 0.916 50 0 BCAAMM O=C([O-])CNc1ncc(CN2CCCC2)cn1 ZINC000534578690 323153935 /nfs/dbraw/zinc/15/39/35/323153935.db2.gz APRNUBLUCPTCHU-UHFFFAOYSA-N -1 1 236.275 0.569 50 0 BCAAMM CO[C@H]1CCN(Cc2c[nH]nc2C(=O)[O-])C1 ZINC000670448903 487498202 /nfs/dbraw/zinc/49/82/02/487498202.db2.gz QDGREFLWGMHKEG-QMMMGPOBSA-N -1 1 225.248 0.329 50 0 BCAAMM CN1CCN(c2ccnc(C(=O)[O-])c2)CC1 ZINC000012955874 536424757 /nfs/dbraw/zinc/42/47/57/536424757.db2.gz CTZMGPDSVCTFDP-UHFFFAOYSA-N -1 1 221.260 0.532 50 0 BCAAMM O=C([O-])[C@H](Cc1cnc[nH]1)NC(=O)C1CC=CC1 ZINC000085159586 604899640 /nfs/dbraw/zinc/89/96/40/604899640.db2.gz SKAVNIUEIPWYLP-JTQLQIEISA-N -1 1 249.270 0.488 50 0 BCAAMM CCOC(=O)c1ccc([P@H](=O)[O-])cc1 ZINC000003161331 632667595 /nfs/dbraw/zinc/66/75/95/632667595.db2.gz CDZGDFUAYJAPHL-UHFFFAOYSA-N -1 1 214.157 0.956 50 0 BCAAMM Cc1ccc(-n2nc(C(N)=O)c(=O)cc2[O-])cc1 ZINC000005739802 178348203 /nfs/dbraw/zinc/34/82/03/178348203.db2.gz QYMRKOLBFVLKCJ-UHFFFAOYSA-N -1 1 245.238 0.345 50 0 BCAAMM CC[C@@H](Sc1nc(N)cc(N)n1)C(=O)[O-] ZINC000000317199 342683091 /nfs/dbraw/zinc/68/30/91/342683091.db2.gz SXVWYWGXRFRYMV-SCSAIBSYSA-N -1 1 228.277 0.596 50 0 BCAAMM O=c1cc(CO)oc(Br)c1[O-] ZINC000001716222 342710892 /nfs/dbraw/zinc/71/08/92/342710892.db2.gz XGQIEZNKWVGLRJ-UHFFFAOYSA-N -1 1 221.006 0.600 50 0 BCAAMM Cn1c2nnc([S-])n2c2ccccc2c1=O ZINC000007715452 342793103 /nfs/dbraw/zinc/79/31/03/342793103.db2.gz AWMQHQDTPFMYHT-UHFFFAOYSA-N -1 1 232.268 0.870 50 0 BCAAMM O=c1nc2n([n-]1)C(=O)N(c1ccccc1)C2 ZINC000015085537 342891663 /nfs/dbraw/zinc/89/16/63/342891663.db2.gz QXMVLEBCJBIDGF-UHFFFAOYSA-N -1 1 216.200 0.560 50 0 BCAAMM COC(Cc1n[n-]c(=S)n1C)OC ZINC000015924002 342903263 /nfs/dbraw/zinc/90/32/63/342903263.db2.gz QFVMPPYORXPGQI-UHFFFAOYSA-N -1 1 203.267 0.639 50 0 BCAAMM COCc1nc(SC)[n-]c(=O)c1C ZINC000017887298 342929525 /nfs/dbraw/zinc/92/95/25/342929525.db2.gz RLYLXNKPDCZSJX-UHFFFAOYSA-N -1 1 200.263 0.947 50 0 BCAAMM O=C([O-])c1nn(-c2ccccc2)c(=O)[nH]1 ZINC000020272437 342979451 /nfs/dbraw/zinc/97/94/51/342979451.db2.gz IVSIPEVYRLVPPX-UHFFFAOYSA-N -1 1 205.173 0.671 50 0 BCAAMM N[C@H](c1nnn[n-]1)c1cc(F)ccc1F ZINC000040396969 343401876 /nfs/dbraw/zinc/40/18/76/343401876.db2.gz ZKFFTZYMHYAPKV-ZETCQYMHSA-N -1 1 211.175 0.526 50 0 BCAAMM N[C@H](c1nn[n-]n1)c1cc(F)ccc1F ZINC000040396969 343401877 /nfs/dbraw/zinc/40/18/77/343401877.db2.gz ZKFFTZYMHYAPKV-ZETCQYMHSA-N -1 1 211.175 0.526 50 0 BCAAMM O=c1nc2[nH]c(-c3ccccc3)cn2[n-]c1=O ZINC000000053261 344101641 /nfs/dbraw/zinc/10/16/41/344101641.db2.gz GFEUKKONZDTZGQ-UHFFFAOYSA-N -1 1 228.211 0.790 50 0 BCAAMM Cc1cccc(-n2c([O-])cc(=O)[nH]c2=O)c1C ZINC000009418371 179000192 /nfs/dbraw/zinc/00/01/92/179000192.db2.gz SKNRFKZKLBKEAK-UHFFFAOYSA-N -1 1 232.239 0.848 50 0 BCAAMM O=C(c1ccco1)N1CCC(c2nn[n-]n2)CC1 ZINC000095177495 348833808 /nfs/dbraw/zinc/83/38/08/348833808.db2.gz BMHWYIRSOLVPOA-UHFFFAOYSA-N -1 1 247.258 0.813 50 0 BCAAMM CCc1cc(=O)[n-]c(SCC(=O)OC)n1 ZINC000005154974 349257523 /nfs/dbraw/zinc/25/75/23/349257523.db2.gz MGYWNTVGQSQRJV-UHFFFAOYSA-N -1 1 228.273 0.597 50 0 BCAAMM Cc1nc2[n-]c(NC(=O)C3CC3)nn2c(=O)c1C ZINC000009202827 180114429 /nfs/dbraw/zinc/11/44/29/180114429.db2.gz KRKYZUNMALUVNA-UHFFFAOYSA-N -1 1 247.258 0.795 50 0 BCAAMM CC(=O)NC1(c2nn[n-]n2)CCCCC1 ZINC000095132783 350655557 /nfs/dbraw/zinc/65/55/57/350655557.db2.gz ICEAFSPEHZQRLV-UHFFFAOYSA-N -1 1 209.253 0.495 50 0 BCAAMM CN(C)C(=O)C1(c2nn[n-]n2)CCCC1 ZINC000095179114 350656674 /nfs/dbraw/zinc/65/66/74/350656674.db2.gz OHQDSBSSOJTGNV-UHFFFAOYSA-N -1 1 209.253 0.100 50 0 BCAAMM CC(=O)Nc1nn2c([n-]1)nc(C)c(Cl)c2=O ZINC000018221950 187934894 /nfs/dbraw/zinc/93/48/94/187934894.db2.gz ABUZIVUPOKKKSE-UHFFFAOYSA-N -1 1 241.638 0.750 50 0 BCAAMM CC(C)C[C@H](N[C@H]1OCCC[C@@]1(C)O)C(=O)[O-] ZINC000002604457 187989188 /nfs/dbraw/zinc/98/91/88/187989188.db2.gz UDEMKTGNWLXRHX-ZMLRMANQSA-N -1 1 245.319 0.963 50 0 BCAAMM CC(C)(C)c1cc(C(=O)Nc2nn[n-]n2)n[nH]1 ZINC000072290221 188306760 /nfs/dbraw/zinc/30/67/60/188306760.db2.gz GBIGGEBVHBRICE-UHFFFAOYSA-N -1 1 235.251 0.473 50 0 BCAAMM NC(=O)CO[N-]C(=O)CCc1ccsc1 ZINC000089463565 181238279 /nfs/dbraw/zinc/23/82/79/181238279.db2.gz AETKBBALAFWSPG-UHFFFAOYSA-N -1 1 228.273 0.214 50 0 BCAAMM NC(=O)CSc1nc(-c2ccco2)n[nH]1 ZINC000000285744 181240011 /nfs/dbraw/zinc/24/00/11/181240011.db2.gz ZKUREBMLSDJONZ-UHFFFAOYSA-N -1 1 224.245 0.642 50 0 BCAAMM CC(C)c1nc([N-]S(C)(=O)=O)n(C)n1 ZINC000130070402 357172798 /nfs/dbraw/zinc/17/27/98/357172798.db2.gz YGNFYZVIMLJATN-UHFFFAOYSA-N -1 1 218.282 0.310 50 0 BCAAMM Cc1ncnc(CN2CCOCC2)c1[O-] ZINC000022135293 360108561 /nfs/dbraw/zinc/10/85/61/360108561.db2.gz MVZNINSFSPPZGX-UHFFFAOYSA-N -1 1 209.249 0.323 50 0 BCAAMM C[C@H](CNC(=O)COC(C)(C)C)c1nn[n-]n1 ZINC000153723892 367577863 /nfs/dbraw/zinc/57/78/63/367577863.db2.gz MCSVZVZGKASABO-SSDOTTSWSA-N -1 1 241.295 0.235 50 0 BCAAMM N[C@H](CCC(=O)[O-])C(=O)OCc1ccccc1 ZINC000002560741 181615467 /nfs/dbraw/zinc/61/54/67/181615467.db2.gz HFZKKJHBHCZXTQ-SNVBAGLBSA-N -1 1 237.255 0.922 50 0 BCAAMM O=C(CN1CCOCC1)c1ccc([O-])cc1O ZINC000020358238 371273228 /nfs/dbraw/zinc/27/32/28/371273228.db2.gz AWXQQTCNJGYHOU-UHFFFAOYSA-N -1 1 237.255 0.613 50 0 BCAAMM CSc1nc(C)c(CCOC(C)=O)c(=O)[n-]1 ZINC000004002880 372112437 /nfs/dbraw/zinc/11/24/37/372112437.db2.gz RFGPKQSDTCHCAS-UHFFFAOYSA-N -1 1 242.300 0.906 50 0 BCAAMM CCCC(=O)Nc1cc(=O)nc2[n-]cnn21 ZINC000008578972 372773742 /nfs/dbraw/zinc/77/37/42/372773742.db2.gz CZNQZMPXLMRHJQ-UHFFFAOYSA-N -1 1 221.220 0.156 50 0 BCAAMM O=C(Cc1nn[n-]n1)Nc1ccc(F)cc1 ZINC000000091103 182062040 /nfs/dbraw/zinc/06/20/40/182062040.db2.gz XYUFRCGDUIGZMA-UHFFFAOYSA-N -1 1 221.195 0.520 50 0 BCAAMM COC(=O)CSc1nc2[nH]cnc2c(=O)[n-]1 ZINC000010003373 374268083 /nfs/dbraw/zinc/26/80/83/374268083.db2.gz HTTUMEDYGZZRKQ-UHFFFAOYSA-N -1 1 240.244 0.324 50 0 BCAAMM O=C([O-])Cc1ccc(OCc2nn[nH]n2)cc1 ZINC000010336007 374291275 /nfs/dbraw/zinc/29/12/75/374291275.db2.gz DDBYCKIQKOLAIK-UHFFFAOYSA-N -1 1 234.215 0.406 50 0 BCAAMM O=C(Nn1cnnc1)c1ccccc1[O-] ZINC000000039807 182407971 /nfs/dbraw/zinc/40/79/71/182407971.db2.gz UQHBGXUQZRHVDO-UHFFFAOYSA-N -1 1 204.189 0.368 50 0 BCAAMM CS(=O)(=O)[N-]c1cccn2ncnc12 ZINC000001387946 383896386 /nfs/dbraw/zinc/89/63/86/383896386.db2.gz ZQDHZPOZRBVFRO-UHFFFAOYSA-N -1 1 212.234 0.101 50 0 BCAAMM CCOP1(=O)N(C)C(=O)[N-]C(=O)N1C ZINC000003123087 383999536 /nfs/dbraw/zinc/99/95/36/383999536.db2.gz QYSDHFDQKMOUFB-UHFFFAOYSA-N -1 1 221.153 0.838 50 0 BCAAMM O=C1c2ccccc2C(=O)N1CCc1nn[n-]n1 ZINC000004206703 384044901 /nfs/dbraw/zinc/04/49/01/384044901.db2.gz DEOJDUHRJBKATO-UHFFFAOYSA-N -1 1 243.226 0.038 50 0 in-vivo BCAAMM O=C([O-])Cc1n[nH]c(-c2ccncc2)n1 ZINC000005553842 384120775 /nfs/dbraw/zinc/12/07/75/384120775.db2.gz VUMDGYBTAWXDAB-UHFFFAOYSA-N -1 1 204.189 0.494 50 0 BCAAMM O=C([O-])Cc1nc(-c2ccncc2)n[nH]1 ZINC000005553842 384120777 /nfs/dbraw/zinc/12/07/77/384120777.db2.gz VUMDGYBTAWXDAB-UHFFFAOYSA-N -1 1 204.189 0.494 50 0 BCAAMM O=C1[N-]C(=S)NC1=Cc1ccccc1O ZINC000100478957 384642933 /nfs/dbraw/zinc/64/29/33/384642933.db2.gz DAJICUYKPNPGQQ-ALCCZGGFSA-N -1 1 220.253 0.737 50 0 BCAAMM O=C([O-])c1c[nH]n(Cc2ccc(F)cc2)c1=O ZINC000100489157 384644990 /nfs/dbraw/zinc/64/49/90/384644990.db2.gz SZVMEGRIHGHOBA-VIFPVBQESA-N -1 1 236.202 0.855 50 0 BCAAMM O=c1cc([O-])[nH]c(=O)n1Cc1ccccc1 ZINC000018227446 385038319 /nfs/dbraw/zinc/03/83/19/385038319.db2.gz PBVUYUGITDSSDN-UHFFFAOYSA-N -1 1 218.212 0.291 50 0 BCAAMM COC(=O)[C@H]1C(=O)C(=C(C)[O-])C(=O)CC1(C)C ZINC000100739059 385287028 /nfs/dbraw/zinc/28/70/28/385287028.db2.gz ZFVYHWOVSACDRU-RKDXNWHRSA-N -1 1 240.255 0.549 50 0 BCAAMM COC(=O)[C@H]1C(=O)C(C(C)=O)=C([O-])CC1(C)C ZINC000100739059 385287032 /nfs/dbraw/zinc/28/70/32/385287032.db2.gz ZFVYHWOVSACDRU-RKDXNWHRSA-N -1 1 240.255 0.549 50 0 BCAAMM CN(Cc1ccccc1)C[C@H](O)S(=O)(=O)[O-] ZINC000034798079 385291116 /nfs/dbraw/zinc/29/11/16/385291116.db2.gz JNGUUUDFGQVJOX-SNVBAGLBSA-N -1 1 245.300 0.325 50 0 BCAAMM Nn1c(=S)[n-]nc1SCc1ccccn1 ZINC000005814195 385768801 /nfs/dbraw/zinc/76/88/01/385768801.db2.gz JYCBLQFAVXKOSA-UHFFFAOYSA-N -1 1 239.329 0.968 50 0 BCAAMM C[C@@H]1Nc2nc(N(C)C)[nH]c(=O)c2N[C@H]1C ZINC000015973644 386174190 /nfs/dbraw/zinc/17/41/90/386174190.db2.gz AJYOESSYMNNERE-WDSKDSINSA-N -1 1 223.280 0.450 50 0 BCAAMM c1ccc2c(c1)OC[C@@H](c1nn[n-]n1)O2 ZINC000027900517 386849473 /nfs/dbraw/zinc/84/94/73/386849473.db2.gz GGRBXOWLFXBECG-QMMMGPOBSA-N -1 1 204.189 0.712 50 0 BCAAMM c1ccc2c(c1)OC[C@H](c1nn[n-]n1)O2 ZINC000027900519 386849543 /nfs/dbraw/zinc/84/95/43/386849543.db2.gz GGRBXOWLFXBECG-MRVPVSSYSA-N -1 1 204.189 0.712 50 0 BCAAMM O=C([O-])CCNc1ncnc2[nH]cnc21 ZINC000001297827 387504901 /nfs/dbraw/zinc/50/49/01/387504901.db2.gz ALBHTZMRHDQGAA-UHFFFAOYSA-N -1 1 207.193 0.240 50 0 in-vitro BCAAMM C[C@H](C(=O)Nc1nnn[n-]1)n1cccc1 ZINC000524735731 388254360 /nfs/dbraw/zinc/25/43/60/388254360.db2.gz VIVLZTVTEXVXBR-ZCFIWIBFSA-N -1 1 206.209 0.201 50 0 BCAAMM C[C@H](C(=O)Nc1nn[n-]n1)n1cccc1 ZINC000524735731 388254363 /nfs/dbraw/zinc/25/43/63/388254363.db2.gz VIVLZTVTEXVXBR-ZCFIWIBFSA-N -1 1 206.209 0.201 50 0 BCAAMM CO[C@H](C)C(=O)Nc1n[n-]c(C(F)(F)F)n1 ZINC000057307439 388356721 /nfs/dbraw/zinc/35/67/21/388356721.db2.gz YFSCHUAFYIIYQG-GSVOUGTGSA-N -1 1 238.169 0.797 50 0 BCAAMM Cc1ccc(S(=O)(=O)c2nc[n-]n2)cc1 ZINC000057531531 388362534 /nfs/dbraw/zinc/36/25/34/388362534.db2.gz OBUUQCDCZTZQCJ-UHFFFAOYSA-N -1 1 223.257 0.946 50 0 BCAAMM C[C@@H]1Cn2ccc3nc(=O)[n-]c(c32)N1C ZINC000009333822 388429930 /nfs/dbraw/zinc/42/99/30/388429930.db2.gz KNRHXRBAGOHMPL-ZCFIWIBFSA-N -1 1 204.233 0.563 50 0 BCAAMM COC(=O)c1ccc(OCc2nn[n-]n2)cc1 ZINC000004728194 397925999 /nfs/dbraw/zinc/92/59/99/397925999.db2.gz YPPQFOJGISOBPJ-UHFFFAOYSA-N -1 1 234.215 0.565 50 0 BCAAMM CCOC(=O)c1c[n-]c(C(=O)OCC)n1 ZINC000034583612 170289822 /nfs/dbraw/zinc/28/98/22/170289822.db2.gz GATNVKATWLZAGO-UHFFFAOYSA-N -1 1 212.205 0.763 50 0 BCAAMM CC[C@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O ZINC000000968345 171256232 /nfs/dbraw/zinc/25/62/32/171256232.db2.gz ZRIHAIZYIMGOAB-LURJTMIESA-N -1 1 212.249 0.795 50 0 fda BCAAMM CC[C@H](C)N1CCN(C(=O)CCC(=O)[O-])CC1 ZINC000002456683 171318999 /nfs/dbraw/zinc/31/89/99/171318999.db2.gz LZXSOLSCARRDKP-JTQLQIEISA-N -1 1 242.319 0.794 50 0 BCAAMM CN1C[C@H](C(=O)[N-]OCc2ccccc2)CC1=O ZINC000046320162 173191484 /nfs/dbraw/zinc/19/14/84/173191484.db2.gz AVJWOXOSIJYADT-LLVKDONJSA-N -1 1 248.282 0.713 50 0 BCAAMM COc1ccc(-c2cnnc(=NN)[n-]2)cc1 ZINC000019090313 175037272 /nfs/dbraw/zinc/03/72/72/175037272.db2.gz RUDCQPZUCFMBSP-UHFFFAOYSA-N -1 1 217.232 0.833 50 0 BCAAMM COc1ccc(C[C@H](C(=O)[O-])c2nn[nH]n2)cc1 ZINC000040457352 175116503 /nfs/dbraw/zinc/11/65/03/175116503.db2.gz ULMLGYABOLVNPX-VIFPVBQESA-N -1 1 248.242 0.619 50 0 BCAAMM C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)[O-] ZINC000004087264 175844792 /nfs/dbraw/zinc/84/47/92/175844792.db2.gz WEBPJWAIDBPDRF-KCJUWKMLSA-N -1 1 248.282 0.290 50 0 BCAAMM C[C@@H]1CNC(=O)CCN1C(=O)c1ncccc1[O-] ZINC000067489529 176324312 /nfs/dbraw/zinc/32/43/12/176324312.db2.gz QPROIBFIWKLSIV-MRVPVSSYSA-N -1 1 249.270 0.138 50 0 BCAAMM C[C@H](Nc1ncnc2[nH]cnc21)C(=O)[O-] ZINC000001690535 176941097 /nfs/dbraw/zinc/94/10/97/176941097.db2.gz HJCHRQVTYAPCMQ-BYPYZUCNSA-N -1 1 207.193 0.238 50 0 BCAAMM C[C@H](Sc1nc(N)cc(N)n1)C(=O)[O-] ZINC000000092388 177030343 /nfs/dbraw/zinc/03/03/43/177030343.db2.gz VMMSKDJWIWBHJL-VKHMYHEASA-N -1 1 214.250 0.206 50 0 BCAAMM C[C@H]1CNC(=O)CCN1C(=O)c1ncccc1[O-] ZINC000067489530 177281539 /nfs/dbraw/zinc/28/15/39/177281539.db2.gz QPROIBFIWKLSIV-QMMMGPOBSA-N -1 1 249.270 0.138 50 0 BCAAMM C[C@H](NC(=O)C1(C(=O)[O-])CCC1)c1nnc[nH]1 ZINC000230436884 488105127 /nfs/dbraw/zinc/10/51/27/488105127.db2.gz FNMPXVFOWRUASU-LURJTMIESA-N -1 1 238.247 0.237 50 0 BCAAMM CC(C)[C@@H](NC(=O)CN1CCC[C@@H]1C)C(=O)[O-] ZINC000236602784 519796969 /nfs/dbraw/zinc/79/69/69/519796969.db2.gz SQXUXDRTEDMUMK-GXSJLCMTSA-N -1 1 242.319 0.696 50 0 BCAAMM CC(C)c1cc(=O)[n-]c(SCC(N)=O)n1 ZINC000006700561 711759639 /nfs/dbraw/zinc/75/96/39/711759639.db2.gz GAUZUKZMJUGKPT-UHFFFAOYSA-N -1 1 227.289 0.471 50 0 BCAAMM Cc1ccc(C=CC(=O)Nc2nnn[n-]2)o1 ZINC000008830307 178354781 /nfs/dbraw/zinc/35/47/81/178354781.db2.gz LYWIZGSMQODGRB-SNAWJCMRSA-N -1 1 219.204 0.753 50 0 BCAAMM Cc1ccc(C=CC(=O)Nc2nn[n-]n2)o1 ZINC000008830307 178354782 /nfs/dbraw/zinc/35/47/82/178354782.db2.gz LYWIZGSMQODGRB-SNAWJCMRSA-N -1 1 219.204 0.753 50 0 BCAAMM Nc1cc(N)nc(SCCC(=O)[O-])n1 ZINC000000092200 342674003 /nfs/dbraw/zinc/67/40/03/342674003.db2.gz SNSWUZLQZIBOIP-UHFFFAOYSA-N -1 1 214.250 0.208 50 0 BCAAMM N[C@@H](CC(=O)[O-])C(=O)OCc1ccccc1 ZINC000001709637 342710372 /nfs/dbraw/zinc/71/03/72/342710372.db2.gz NJSRYBIBUXBNSW-VIFPVBQESA-N -1 1 223.228 0.532 50 0 BCAAMM COC(=O)CSc1nccc(=O)[n-]1 ZINC000009971350 342830149 /nfs/dbraw/zinc/83/01/49/342830149.db2.gz DMMZJYXYECJOTJ-UHFFFAOYSA-N -1 1 200.219 0.447 50 0 BCAAMM O=C([O-])[C@@H]1Cc2nc[nH]c2[C@H](c2ccco2)N1 ZINC000011919902 342844572 /nfs/dbraw/zinc/84/45/72/342844572.db2.gz HTPQTCXANBDVNV-XVKPBYJWSA-N -1 1 233.227 0.691 50 0 BCAAMM O=C([O-])[C@H]1CCCC[C@@H]1C(=O)N1CCNCC1 ZINC000012137734 342847035 /nfs/dbraw/zinc/84/70/35/342847035.db2.gz DGPPBHNEKNDQEP-UWVGGRQHSA-N -1 1 240.303 0.309 50 0 BCAAMM O=C([O-])[C@@H]1C[C@@H](O)CN1Cc1ccccc1 ZINC000012437320 342852041 /nfs/dbraw/zinc/85/20/41/342852041.db2.gz OLILHOGNIHPBCP-MNOVXSKESA-N -1 1 221.256 0.706 50 0 BCAAMM O=C([O-])[C@@H]1C[C@H](O)CN1Cc1ccccc1 ZINC000012437321 342852236 /nfs/dbraw/zinc/85/22/36/342852236.db2.gz OLILHOGNIHPBCP-QWRGUYRKSA-N -1 1 221.256 0.706 50 0 BCAAMM O=c1[nH]cnc2[n-]c(Br)nc21 ZINC000013284926 342865438 /nfs/dbraw/zinc/86/54/38/342865438.db2.gz IZBNLPSFAGAYBD-UHFFFAOYSA-N -1 1 215.010 0.409 50 0 BCAAMM O=C([O-])[C@H](Cc1ccccc1)c1nn[nH]n1 ZINC000040457351 343404613 /nfs/dbraw/zinc/40/46/13/343404613.db2.gz FLZJMDPZQZUGSD-MRVPVSSYSA-N -1 1 218.216 0.611 50 0 BCAAMM O=C(NCc1nn[n-]n1)c1ccccc1 ZINC000044927067 352500437 /nfs/dbraw/zinc/50/04/37/352500437.db2.gz OJHJZJXPAVTMHY-UHFFFAOYSA-N -1 1 203.205 0.130 50 0 BCAAMM CC(=O)c1cnc(N[C@H](C)c2nn[n-]n2)nc1C ZINC000092062400 188145129 /nfs/dbraw/zinc/14/51/29/188145129.db2.gz JZKJZJIHGLTGMK-ZCFIWIBFSA-N -1 1 247.262 0.674 50 0 BCAAMM CC(=O)Nc1nc2c(c(=O)[n-]1)CCCC2 ZINC000004003061 188160598 /nfs/dbraw/zinc/16/05/98/188160598.db2.gz BZPRZIZICJKLAE-UHFFFAOYSA-N -1 1 207.233 0.607 50 0 BCAAMM Cc1n[nH]nc1C(=O)N[C@@H](CC(=O)[O-])C(C)C ZINC000426434515 200695315 /nfs/dbraw/zinc/69/53/15/200695315.db2.gz RABBIMWWDHQVBM-ZETCQYMHSA-N -1 1 240.263 0.342 50 0 BCAAMM CN(CC1(C)COC1)C(=O)c1cncc([O-])c1 ZINC000584894064 369041002 /nfs/dbraw/zinc/04/10/02/369041002.db2.gz RRPMWENUEROFIV-UHFFFAOYSA-N -1 1 236.271 0.896 50 0 BCAAMM CCCCSc1nc(O)cc(=O)[n-]1 ZINC000002413402 370643697 /nfs/dbraw/zinc/64/36/97/370643697.db2.gz LBKAKWRUCNPSNV-UHFFFAOYSA-N -1 1 200.263 0.922 50 0 BCAAMM Nc1nc2c(c3c1C(=O)[N-]C3=O)CCC2 ZINC000020112267 371231061 /nfs/dbraw/zinc/23/10/61/371231061.db2.gz LZOGEUGIKWHXTH-UHFFFAOYSA-N -1 1 203.201 0.036 50 0 BCAAMM CCCc1cc(=O)[n-]c(SCC(=O)NC)n1 ZINC000008665975 372838394 /nfs/dbraw/zinc/83/83/94/372838394.db2.gz FRGASSWCQJWXTQ-UHFFFAOYSA-N -1 1 241.316 0.561 50 0 BCAAMM O=C(NCCCO)c1nc2ccccc2c(=O)[n-]1 ZINC000020745728 182172550 /nfs/dbraw/zinc/17/25/50/182172550.db2.gz JAUCNMMLLASIBH-UHFFFAOYSA-N -1 1 247.254 0.035 50 0 BCAAMM O=c1ccn(Cc2nn[n-]n2)c2ccccc12 ZINC000040175730 183003416 /nfs/dbraw/zinc/00/34/16/183003416.db2.gz RMNDVIXZXNBPHK-UHFFFAOYSA-N -1 1 227.227 0.563 50 0 BCAAMM Cc1n[n-]c(=S)n1CCS(C)(=O)=O ZINC000037750861 384005536 /nfs/dbraw/zinc/00/55/36/384005536.db2.gz RCHWIQFOAPAHCA-UHFFFAOYSA-N -1 1 221.307 0.294 50 0 BCAAMM O=C(Nc1nc[nH]n1)c1ccccc1[O-] ZINC000004865624 384085907 /nfs/dbraw/zinc/08/59/07/384085907.db2.gz MZZYGYNZAOVRTG-UHFFFAOYSA-N -1 1 204.189 0.763 50 0 BCAAMM FC(F)(F)c1ccnc(NCc2nn[n-]n2)n1 ZINC000091768935 384145522 /nfs/dbraw/zinc/14/55/22/384145522.db2.gz GRLNUTNDUJAKMY-UHFFFAOYSA-N -1 1 245.168 0.621 50 0 BCAAMM O=C1[N-]C(=S)NC1=Cc1ccc2c(c1)OCO2 ZINC000006567329 384158943 /nfs/dbraw/zinc/15/89/43/384158943.db2.gz PKAJHHBFVYAMMP-XVNBXDOJSA-N -1 1 248.263 0.761 50 0 BCAAMM CCC1(Cc2ccccc2)C(=O)[N-]C(=O)NC1=O ZINC000018158350 384311061 /nfs/dbraw/zinc/31/10/61/384311061.db2.gz AMSPRCOZAYSJJZ-UHFFFAOYSA-N -1 1 246.266 0.992 50 0 BCAAMM COC(OC)c1cc(=O)[n-]c(SC)n1 ZINC000013469781 384361192 /nfs/dbraw/zinc/36/11/92/384361192.db2.gz VPRQZLQIQHFCHO-UHFFFAOYSA-N -1 1 216.262 0.783 50 0 BCAAMM O=S(=O)(Cc1ccc(F)cc1)c1ncn[n-]1 ZINC000013690994 384369067 /nfs/dbraw/zinc/36/90/67/384369067.db2.gz PKIKLHMVLTVYJX-UHFFFAOYSA-N -1 1 241.247 0.918 50 0 BCAAMM O=S(=O)(Cc1ccc(F)cc1)c1nc[n-]n1 ZINC000013690994 384369073 /nfs/dbraw/zinc/36/90/73/384369073.db2.gz PKIKLHMVLTVYJX-UHFFFAOYSA-N -1 1 241.247 0.918 50 0 BCAAMM CCCc1cc(C(=O)N2CC(C(=O)[O-])C2)n[nH]1 ZINC000097425414 384517512 /nfs/dbraw/zinc/51/75/12/384517512.db2.gz ROCASLMBJZPVQR-UHFFFAOYSA-N -1 1 237.259 0.519 50 0 BCAAMM O=C([O-])CCc1n[nH]c(C2CCOCC2)n1 ZINC000097813646 384560234 /nfs/dbraw/zinc/56/02/34/384560234.db2.gz MSOWGTOOVLNASU-UHFFFAOYSA-N -1 1 225.248 0.716 50 0 BCAAMM O=C(Nc1nn[n-]n1)c1n[nH]c2ccccc21 ZINC000069849046 384655202 /nfs/dbraw/zinc/65/52/02/384655202.db2.gz DXALOLPILZKWRX-UHFFFAOYSA-N -1 1 229.203 0.328 50 0 BCAAMM O=C(C=Cc1cccs1)Nc1nnn[n-]1 ZINC000033928894 386061565 /nfs/dbraw/zinc/06/15/65/386061565.db2.gz MCAUGSCNTKCCES-ARJAWSKDSA-N -1 1 221.245 0.913 50 0 BCAAMM O=C(C=Cc1cccs1)Nc1nn[n-]n1 ZINC000033928894 386061573 /nfs/dbraw/zinc/06/15/73/386061573.db2.gz MCAUGSCNTKCCES-ARJAWSKDSA-N -1 1 221.245 0.913 50 0 BCAAMM COC(=O)c1nc2nc(C)c(Cl)c(=O)n2[n-]1 ZINC000101018769 387473106 /nfs/dbraw/zinc/47/31/06/387473106.db2.gz HORCDHJLSTVRKW-UHFFFAOYSA-N -1 1 242.622 0.166 50 0 BCAAMM O=C(C=Cc1ccsc1)Nc1nnn[n-]1 ZINC000096035084 388805372 /nfs/dbraw/zinc/80/53/72/388805372.db2.gz UBGXFUBZXORYFX-UPHRSURJSA-N -1 1 221.245 0.913 50 0 BCAAMM O=C(C=Cc1ccsc1)Nc1nn[n-]n1 ZINC000096035084 388805378 /nfs/dbraw/zinc/80/53/78/388805378.db2.gz UBGXFUBZXORYFX-UPHRSURJSA-N -1 1 221.245 0.913 50 0 BCAAMM CC(=O)Nc1nn2c([n-]1)nc(C)c(Cl)c2=O ZINC000101349497 410133863 /nfs/dbraw/zinc/13/38/63/410133863.db2.gz OJEMDKXISSDOHL-UHFFFAOYSA-N -1 1 241.638 0.338 50 0 BCAAMM CCC(=O)Nc1nn2c([n-]1)nc(C)c(C)c2=O ZINC000009202708 168247911 /nfs/dbraw/zinc/24/79/11/168247911.db2.gz UCTGMMZKWQIQPL-UHFFFAOYSA-N -1 1 235.247 0.795 50 0 BCAAMM CCOC(=O)Cc1cnc(SC)[n-]c1=O ZINC000016997935 170236187 /nfs/dbraw/zinc/23/61/87/170236187.db2.gz GKBOFJXGVIZNBD-UHFFFAOYSA-N -1 1 228.273 0.597 50 0 BCAAMM CCOC(=O)[C@H](N)/C=C(\C)C[P@](=O)([O-])O ZINC000022309273 170274091 /nfs/dbraw/zinc/27/40/91/170274091.db2.gz OKDOWCKDTWNRCB-PTYLAXBQSA-N -1 1 237.192 0.001 50 0 in-vitro BCAAMM CCOC(=O)c1cccc([P@H](=O)[O-])c1 ZINC000000301438 170299124 /nfs/dbraw/zinc/29/91/24/170299124.db2.gz AJZXYXJSQDGRPG-UHFFFAOYSA-N -1 1 214.157 0.956 50 0 BCAAMM CN1C[C@@H](C(=O)[N-]OCc2ccccc2)CC1=O ZINC000046320163 173181128 /nfs/dbraw/zinc/18/11/28/173181128.db2.gz AVJWOXOSIJYADT-NSHDSACASA-N -1 1 248.282 0.713 50 0 BCAAMM C[N@@H+]1[C@@](C)(C(=O)[O-])CC[C@@]1(C)C(=O)[O-] ZINC000044154522 173208550 /nfs/dbraw/zinc/20/85/50/173208550.db2.gz NKOAHLIFSBGANJ-DTORHVGOSA-N -1 1 201.222 0.399 50 0 BCAAMM COc1ccc(CC(=O)Nc2nnn[n-]2)cc1 ZINC000005558678 175087181 /nfs/dbraw/zinc/08/71/81/175087181.db2.gz ACLNDXSAMIUSCU-UHFFFAOYSA-N -1 1 233.231 0.390 50 0 BCAAMM COc1ccc(CC(=O)Nc2nn[n-]n2)cc1 ZINC000005558678 175087183 /nfs/dbraw/zinc/08/71/83/175087183.db2.gz ACLNDXSAMIUSCU-UHFFFAOYSA-N -1 1 233.231 0.390 50 0 BCAAMM COc1cccc(-c2cnnc(=NN)[n-]2)c1 ZINC000019090310 175235211 /nfs/dbraw/zinc/23/52/11/175235211.db2.gz VFQKUNUNUMFNQG-UHFFFAOYSA-N -1 1 217.232 0.833 50 0 BCAAMM Nc1nnc(SCc2cc(=O)[nH][n-]2)s1 ZINC000008813841 487543852 /nfs/dbraw/zinc/54/38/52/487543852.db2.gz CNCVKZBJTBDITQ-UHFFFAOYSA-N -1 1 229.290 0.841 50 0 BCAAMM O=S(=O)(c1n[n-]c(C2CC2)n1)[C@H]1CCOC1 ZINC000864090904 589343463 /nfs/dbraw/zinc/34/34/63/589343463.db2.gz DFRFGZDNDDYOBY-ZETCQYMHSA-N -1 1 243.288 0.245 50 0 BCAAMM c1nc2c(ncnc2NCc2nn[n-]n2)s1 ZINC000320344060 635612582 /nfs/dbraw/zinc/61/25/82/635612582.db2.gz JNYZHMQGFFFCMM-UHFFFAOYSA-N -1 1 234.248 0.212 50 0 BCAAMM CC(C)[C@@H](SCc1nn[nH]n1)C(=O)[O-] ZINC000308647826 259303117 /nfs/dbraw/zinc/30/31/17/259303117.db2.gz IGKUQQDFWGPEAP-ZCFIWIBFSA-N -1 1 216.266 0.542 50 0 BCAAMM O=C([O-])[C@H]1C[C@@H](O)C[N@@H+]1Cc1ccccc1 ZINC000000207815 342680143 /nfs/dbraw/zinc/68/01/43/342680143.db2.gz OLILHOGNIHPBCP-GHMZBOCLSA-N -1 1 221.256 0.706 50 0 BCAAMM O=C([O-])[C@H]1C[C@@H](O)CN1Cc1ccccc1 ZINC000000207815 342680144 /nfs/dbraw/zinc/68/01/44/342680144.db2.gz OLILHOGNIHPBCP-GHMZBOCLSA-N -1 1 221.256 0.706 50 0 BCAAMM C[C@H](NC(=O)C(Cl)(Cl)Cl)C(=O)[O-] ZINC000001691082 342709577 /nfs/dbraw/zinc/70/95/77/342709577.db2.gz BJIGRUOFTMCCOZ-REOHCLBHSA-N -1 1 234.466 0.946 50 0 BCAAMM C[C@H](CC(F)(F)F)NCc1n[nH]c(=O)[n-]1 ZINC000584902863 342714282 /nfs/dbraw/zinc/71/42/82/342714282.db2.gz YZHWIKKGEWLARX-SCSAIBSYSA-N -1 1 224.186 0.941 50 0 BCAAMM CC(C)(C)OC(=O)[C@@H](N)CCC(=O)[O-] ZINC000002391052 342719703 /nfs/dbraw/zinc/71/97/03/342719703.db2.gz QVAQMUAKTNUNLN-LURJTMIESA-N -1 1 203.238 0.520 50 0 in-vitro BCAAMM C[C@@H](Nc1ncnc2[nH]cnc21)C(=O)[O-] ZINC000005528808 342765528 /nfs/dbraw/zinc/76/55/28/342765528.db2.gz HJCHRQVTYAPCMQ-SCSAIBSYSA-N -1 1 207.193 0.238 50 0 BCAAMM O=C([O-])[C@@H]1CCCC[C@H]1C(=O)N1CCNCC1 ZINC000008844659 342805201 /nfs/dbraw/zinc/80/52/01/342805201.db2.gz DGPPBHNEKNDQEP-NXEZZACHSA-N -1 1 240.303 0.309 50 0 BCAAMM COC(=O)CNC(=O)c1cc(Cl)ccc1[O-] ZINC000019837672 342959221 /nfs/dbraw/zinc/95/92/21/342959221.db2.gz JMAGZAJCOIORIV-UHFFFAOYSA-N -1 1 243.646 0.948 50 0 BCAAMM CCCc1cc(=O)[n-]c(-n2nc(C)cc2N)n1 ZINC000026421828 343104788 /nfs/dbraw/zinc/10/47/88/343104788.db2.gz VAKSWEIXCMUADN-UHFFFAOYSA-N -1 1 233.275 0.799 50 0 BCAAMM N[C@H](Cc1ccccc1)c1n[nH]c(=O)[n-]1 ZINC000042040357 343428118 /nfs/dbraw/zinc/42/81/18/343428118.db2.gz FMQORTDBTXUHIS-MRVPVSSYSA-N -1 1 204.233 0.341 50 0 BCAAMM O=C1C[C@@H]([P@@](=O)([O-])CN2CCCC2=O)CO1 ZINC000001302409 353132459 /nfs/dbraw/zinc/13/24/59/353132459.db2.gz TWGZMJXSKBBEGD-SSDOTTSWSA-N -1 1 247.187 0.152 50 0 BCAAMM CC(C)[C@H](NC(=O)CN1CCC[C@H]1C)C(=O)[O-] ZINC000236685810 188149095 /nfs/dbraw/zinc/14/90/95/188149095.db2.gz SQXUXDRTEDMUMK-KOLCDFICSA-N -1 1 242.319 0.696 50 0 BCAAMM COC(=O)Cc1c([O-])[nH]c2ccccc2c1=O ZINC000008995147 359684939 /nfs/dbraw/zinc/68/49/39/359684939.db2.gz WKLBKDODKZAROM-UHFFFAOYSA-N -1 1 233.223 0.949 50 0 BCAAMM CSCC[C@@H]1N[C@H](C(=O)[O-])CS1 ZINC000037472114 359986602 /nfs/dbraw/zinc/98/66/02/359986602.db2.gz HNYDDPYIPQVLDL-NTSWFWBYSA-N -1 1 207.320 0.855 50 0 BCAAMM Cc1ccc(N2Cc3nc(=O)[n-]n3C2=O)cc1 ZINC000036360413 360989832 /nfs/dbraw/zinc/98/98/32/360989832.db2.gz OJCCKKSIGPIURA-UHFFFAOYSA-N -1 1 230.227 0.868 50 0 BCAAMM Cc1n[nH]c(C(=O)NCCCC(=O)[O-])c1Cl ZINC000426474207 200987848 /nfs/dbraw/zinc/98/78/48/200987848.db2.gz IGTNFYOYBHIAMT-UHFFFAOYSA-N -1 1 245.666 0.966 50 0 BCAAMM CC(=O)Nc1cc(C)nn1-c1nc(C)cc(=O)[n-]1 ZINC000007418560 361682001 /nfs/dbraw/zinc/68/20/01/361682001.db2.gz WDYDHTHZMUHJOT-UHFFFAOYSA-N -1 1 247.258 0.531 50 0 BCAAMM Nn1c2nnc([S-])n2c2ccccc2c1=O ZINC000005687944 181822420 /nfs/dbraw/zinc/82/24/20/181822420.db2.gz QCXPELKEKFWXLG-UHFFFAOYSA-N -1 1 233.256 0.047 50 0 BCAAMM O=c1[n-]c(=S)c2c(n1CCO)CCCC2 ZINC000008737641 372870637 /nfs/dbraw/zinc/87/06/37/372870637.db2.gz BOEGUIVLZBQPKW-UHFFFAOYSA-N -1 1 226.301 0.777 50 0 BCAAMM O=C(Cc1nn[n-]n1)Nc1ccccc1 ZINC000039250949 182061372 /nfs/dbraw/zinc/06/13/72/182061372.db2.gz WSZXJUNYWNMAOE-UHFFFAOYSA-N -1 1 203.205 0.381 50 0 BCAAMM CCc1c(C)nc2[nH]c(C(=O)[O-])nn2c1=O ZINC000008935013 373106079 /nfs/dbraw/zinc/10/60/79/373106079.db2.gz JCPQDVIFPMLNNJ-UHFFFAOYSA-N -1 1 222.204 0.399 50 0 BCAAMM O=C(N[C@H]1CCc2cccnc21)c1cnn[nH]1 ZINC000072172897 182340891 /nfs/dbraw/zinc/34/08/91/182340891.db2.gz FNELIPHEMSYFAW-QMMMGPOBSA-N -1 1 229.243 0.617 50 0 BCAAMM CCCN1CCN(C(=O)/C=C/C(=O)[O-])CC1 ZINC000000216103 169201537 /nfs/dbraw/zinc/20/15/37/169201537.db2.gz DQCPGFQRSITIKX-ONEGZZNKSA-N -1 1 226.276 0.181 50 0 BCAAMM CC(=O)c1[nH]c2c(c1C)C(=O)[N-]C(=O)C2 ZINC000004218464 384047265 /nfs/dbraw/zinc/04/72/65/384047265.db2.gz XZEKLDSAYFPKLQ-UHFFFAOYSA-N -1 1 206.201 0.338 50 0 BCAAMM Cc1nc(-c2cnccn2)[n-]c(=O)c1CCO ZINC000045956573 384415831 /nfs/dbraw/zinc/41/58/31/384415831.db2.gz QGYOPIPQSBXPJE-UHFFFAOYSA-N -1 1 232.243 0.070 50 0 BCAAMM O=C(c1ccc([O-])cc1F)N1CC[C@H](O)C1 ZINC000154958541 384470565 /nfs/dbraw/zinc/47/05/65/384470565.db2.gz RJYWJBOMEDFGLH-QMMMGPOBSA-N -1 1 225.219 0.738 50 0 BCAAMM O=C([O-])C=Cc1n[nH]c(Br)n1 ZINC000079124094 384486447 /nfs/dbraw/zinc/48/64/47/384486447.db2.gz VAPOTCSOSWZFGX-UPHRSURJSA-N -1 1 218.010 0.665 50 0 BCAAMM O=C(CCn1cccc1)Nc1nnn[n-]1 ZINC000409413234 384491900 /nfs/dbraw/zinc/49/19/00/384491900.db2.gz GBGHGMZQLUAILI-UHFFFAOYSA-N -1 1 206.209 0.030 50 0 BCAAMM O=C(CCn1cccc1)Nc1nn[n-]n1 ZINC000409413234 384491907 /nfs/dbraw/zinc/49/19/07/384491907.db2.gz GBGHGMZQLUAILI-UHFFFAOYSA-N -1 1 206.209 0.030 50 0 BCAAMM CCc1c(C)nc(NC(N)=S)[n-]c1=O ZINC000253537521 384518088 /nfs/dbraw/zinc/51/80/88/384518088.db2.gz KZFAXQCYERRQBI-UHFFFAOYSA-N -1 1 212.278 0.709 50 0 BCAAMM CCCC(=O)N[C@@H]1CCC[N@H+]([C@@H](C)C(=O)[O-])C1 ZINC000236723899 384566260 /nfs/dbraw/zinc/56/62/60/384566260.db2.gz KJBVDKHOBMWFFZ-VHSXEESVSA-N -1 1 242.319 0.840 50 0 BCAAMM O=C(Nc1nnn[n-]1)c1cc(F)c(F)c(F)c1 ZINC000072290216 385008967 /nfs/dbraw/zinc/00/89/67/385008967.db2.gz PTKRYXIIDXGJLM-UHFFFAOYSA-N -1 1 243.148 0.869 50 0 BCAAMM O=C(Nc1nn[n-]n1)c1cc(F)c(F)c(F)c1 ZINC000072290216 385008973 /nfs/dbraw/zinc/00/89/73/385008973.db2.gz PTKRYXIIDXGJLM-UHFFFAOYSA-N -1 1 243.148 0.869 50 0 BCAAMM CCCC[N@H+]1[C@@H](C(=O)[O-])CC[C@H]1C(=O)[O-] ZINC000006783127 385152095 /nfs/dbraw/zinc/15/20/95/385152095.db2.gz HCWMHTXDYAHYTB-OCAPTIKFSA-N -1 1 215.249 0.789 50 0 BCAAMM COC(=O)[C@H]1C(=O)C(=C(C)[O-])C(=O)CC1(C)C ZINC000100739056 385287950 /nfs/dbraw/zinc/28/79/50/385287950.db2.gz ZFVYHWOVSACDRU-DTWKUNHWSA-N -1 1 240.255 0.549 50 0 BCAAMM COC(=O)[C@H]1C(=O)C(C(C)=O)=C([O-])CC1(C)C ZINC000100739056 385287952 /nfs/dbraw/zinc/28/79/52/385287952.db2.gz ZFVYHWOVSACDRU-DTWKUNHWSA-N -1 1 240.255 0.549 50 0 BCAAMM CN(Cc1ccccc1)C[C@@H](O)S(=O)(=O)[O-] ZINC000034798078 385290660 /nfs/dbraw/zinc/29/06/60/385290660.db2.gz JNGUUUDFGQVJOX-JTQLQIEISA-N -1 1 245.300 0.325 50 0 BCAAMM C[C@H](NC(=O)c1cncc([O-])c1)c1ncnn1C ZINC000276450080 385290759 /nfs/dbraw/zinc/29/07/59/385290759.db2.gz AURMXCVYEBHODK-ZETCQYMHSA-N -1 1 247.258 0.407 50 0 BCAAMM O=C([O-])C1(NC(=O)c2n[nH]cc2Cl)CCC1 ZINC000426526555 387579282 /nfs/dbraw/zinc/57/92/82/387579282.db2.gz YSPLKRCGZBVHLK-UHFFFAOYSA-N -1 1 243.650 0.800 50 0 BCAAMM CCCCCCNC(=O)Cc1nn[n-]n1 ZINC000169857685 387882275 /nfs/dbraw/zinc/88/22/75/387882275.db2.gz ZZQCXWIHUUHCNR-UHFFFAOYSA-N -1 1 211.269 0.439 50 0 BCAAMM O=C([O-])[C@H]1CC(=O)N(Cc2n[nH]c3c2CCC3)C1 ZINC000067757889 388407310 /nfs/dbraw/zinc/40/73/10/388407310.db2.gz OWDWHCOERHIAPH-ZETCQYMHSA-N -1 1 249.270 0.332 50 0 BCAAMM CC(C)(C)c1nc(S(C)(=O)=O)n[n-]1 ZINC000108350303 388620943 /nfs/dbraw/zinc/62/09/43/388620943.db2.gz LEEUWFBEQDNNMR-UHFFFAOYSA-N -1 1 203.267 0.506 50 0 BCAAMM C[C@]([NH3+])(CCCC[P@](=O)([O-])O)C(=O)[O-] ZINC000002140009 388822506 /nfs/dbraw/zinc/82/25/06/388822506.db2.gz WQXASEIMOZNGLL-ZETCQYMHSA-N -1 1 225.181 0.136 50 0 BCAAMM Cc1ccc(-n2c([O-])cc(=O)[nH]c2=O)cc1 ZINC000002892895 132315154 /nfs/dbraw/zinc/31/51/54/132315154.db2.gz WLGYFVCNEFNYKO-UHFFFAOYSA-N -1 1 218.212 0.968 50 0 BCAAMM O=C(C=C1SC(=O)[N-]C1=O)N1CCCCC1 ZINC000016711696 397959614 /nfs/dbraw/zinc/95/96/14/397959614.db2.gz COROSRIPUHRTOW-SREVYHEPSA-N -1 1 240.284 0.866 50 0 BCAAMM CCOC(=O)CSc1nc(C)cc(=O)[n-]1 ZINC000008673106 170229977 /nfs/dbraw/zinc/22/99/77/170229977.db2.gz UMBRDZWNHCKZMO-UHFFFAOYSA-N -1 1 228.273 0.734 50 0 BCAAMM CCOC(=O)Cc1c(C)nc(SC)[n-]c1=O ZINC000013464691 170234526 /nfs/dbraw/zinc/23/45/26/170234526.db2.gz MZGFVZUVKKYEST-UHFFFAOYSA-N -1 1 242.300 0.906 50 0 BCAAMM CCOC(=O)c1cnc(NC2CC2)[n-]c1=O ZINC000070597377 170301303 /nfs/dbraw/zinc/30/13/03/170301303.db2.gz RCGQXDPGYGRQEE-UHFFFAOYSA-N -1 1 223.232 0.521 50 0 BCAAMM CCOC(=O)c1cnc(CC(C)=O)[n-]c1=O ZINC000103737999 170301867 /nfs/dbraw/zinc/30/18/67/170301867.db2.gz VTJBCKXFZVJOSL-XQRVVYSFSA-N -1 1 224.216 0.865 50 0 BCAAMM CCc1nnc(-c2nc3c([n-]2)C(=O)NCCC3)o1 ZINC000065405447 172045285 /nfs/dbraw/zinc/04/52/85/172045285.db2.gz KBSXBOUTHBAGQF-UHFFFAOYSA-N -1 1 247.258 0.698 50 0 BCAAMM COc1ccnc([N-]S(C)(=O)=O)c1 ZINC000130222854 175366285 /nfs/dbraw/zinc/36/62/85/175366285.db2.gz AUASNFIPJJNXJU-UHFFFAOYSA-N -1 1 202.235 0.462 50 0 BCAAMM C[C@H](Sc1nc2c(ncnc2N)[nH]1)C(=O)[O-] ZINC000000203084 177030253 /nfs/dbraw/zinc/03/02/53/177030253.db2.gz UJWQVAHCSWZSHX-VKHMYHEASA-N -1 1 239.260 0.500 50 0 BCAAMM C[C@H]1CN(Cc2cccc(C(=O)[O-])n2)CCN1C ZINC000097619483 177264985 /nfs/dbraw/zinc/26/49/85/177264985.db2.gz LWCYGZAPEPNICM-JTQLQIEISA-N -1 1 249.314 0.916 50 0 BCAAMM Cc1cc(C(=O)N[C@H]2CCCNC2=O)c([O-])cn1 ZINC000534667048 323158568 /nfs/dbraw/zinc/15/85/68/323158568.db2.gz VWRXDPPUTFXVRT-VIFPVBQESA-N -1 1 249.270 0.104 50 0 BCAAMM C[C@@H](NC(=O)C1(C(=O)[O-])CCC1)c1nnc[nH]1 ZINC000230436881 488105078 /nfs/dbraw/zinc/10/50/78/488105078.db2.gz FNMPXVFOWRUASU-ZCFIWIBFSA-N -1 1 238.247 0.237 50 0 BCAAMM CCN1CCN(c2cc(C(=O)[O-])ccn2)CC1 ZINC000019845295 535743589 /nfs/dbraw/zinc/74/35/89/535743589.db2.gz FAKNXFPZRGXHJR-UHFFFAOYSA-N -1 1 235.287 0.922 50 0 BCAAMM CCOCc1nc2nccnc2c(=O)[n-]1 ZINC000001551844 136214610 /nfs/dbraw/zinc/21/46/10/136214610.db2.gz SFWVULIFVPNTOF-UHFFFAOYSA-N -1 1 206.205 0.662 50 0 BCAAMM Cc1cc2c(nc(C)n([N-]C(N)=O)c2=O)s1 ZINC000000346148 178278756 /nfs/dbraw/zinc/27/87/56/178278756.db2.gz UOCARGOMFOCGJG-UHFFFAOYSA-N -1 1 238.272 0.697 50 0 BCAAMM CCn1c([O-])cc(=O)n(CC)c1=S ZINC000000119654 342675334 /nfs/dbraw/zinc/67/53/34/342675334.db2.gz SHBTUGJAKBRBBJ-UHFFFAOYSA-N -1 1 200.263 0.372 50 0 in-vitro BCAAMM O=C(C=C1SC(=O)[N-]C1=O)N1CCOCC1 ZINC000001261834 342698647 /nfs/dbraw/zinc/69/86/47/342698647.db2.gz QTVYCIFIPDIVJU-WAYWQWQTSA-N -1 1 242.256 0.552 50 0 BCAAMM O=C([O-])CNC(=O)C(Cl)(Cl)Cl ZINC000001691083 342709450 /nfs/dbraw/zinc/70/94/50/342709450.db2.gz KATCELVJLDODSG-UHFFFAOYSA-N -1 1 220.439 0.557 50 0 BCAAMM CC(C)(C)CN1CCNC(=O)[C@@H]1CC(=O)[O-] ZINC000001926600 342713606 /nfs/dbraw/zinc/71/36/06/342713606.db2.gz OHVZFAKJLVVGKW-QMMMGPOBSA-N -1 1 228.292 0.308 50 0 BCAAMM CC(C)(C)OC(=O)N1CCNC[C@@H]1C(=O)[O-] ZINC000002391686 342719870 /nfs/dbraw/zinc/71/98/70/342719870.db2.gz MPOFEHGMWPHBSF-SSDOTTSWSA-N -1 1 230.264 0.280 50 0 BCAAMM Cn1c(C[C@@H]2CCS(=O)(=O)C2)n[n-]c1=S ZINC000004218387 342744580 /nfs/dbraw/zinc/74/45/80/342744580.db2.gz WSRXPHKXLOIZHZ-LURJTMIESA-N -1 1 247.345 0.455 50 0 BCAAMM CC(C)N1CCN(C(=O)CC(=O)[O-])CC1 ZINC000002456663 342720901 /nfs/dbraw/zinc/72/09/01/342720901.db2.gz NQFVSJRSPCZXTH-UHFFFAOYSA-N -1 1 214.265 0.014 50 0 BCAAMM O=C([O-])[C@@H]1Cc2nc[nH]c2[C@@H](c2ccco2)N1 ZINC000011919900 342844551 /nfs/dbraw/zinc/84/45/51/342844551.db2.gz HTPQTCXANBDVNV-OIBJUYFYSA-N -1 1 233.227 0.691 50 0 BCAAMM NNc1nc(-c2ccccc2)cc(=O)[n-]1 ZINC000014607241 342882471 /nfs/dbraw/zinc/88/24/71/342882471.db2.gz GOXIBEGWUVQEFI-UHFFFAOYSA-N -1 1 202.217 0.723 50 0 BCAAMM COC(=O)C[C@@H](C)c1c([O-])nc[nH]c1=O ZINC000035287393 343292761 /nfs/dbraw/zinc/29/27/61/343292761.db2.gz XLADYKVTZFVWDT-RXMQYKEDSA-N -1 1 212.205 0.142 50 0 BCAAMM CC(=O)c1c([O-])n(-c2ccccc2)c(=O)[nH]c1=O ZINC000003068562 346228013 /nfs/dbraw/zinc/22/80/13/346228013.db2.gz QRUPMTNRRVKRFO-UHFFFAOYSA-N -1 1 246.222 0.434 50 0 BCAAMM Cc1ccccc1-n1nnc2ncnc-2c1[O-] ZINC000001414529 179243748 /nfs/dbraw/zinc/24/37/48/179243748.db2.gz HISKJJKHYLUVLP-UHFFFAOYSA-N -1 1 227.227 0.812 50 0 BCAAMM Cc1ccccc1-n1nnc2[n-]cnc2c1=O ZINC000001414529 179243750 /nfs/dbraw/zinc/24/37/50/179243750.db2.gz HISKJJKHYLUVLP-UHFFFAOYSA-N -1 1 227.227 0.812 50 0 BCAAMM Cc1nc([C@H](C)NC(=O)CCCC(=O)[O-])n[nH]1 ZINC000392322066 323172704 /nfs/dbraw/zinc/17/27/04/323172704.db2.gz OUBYVARAZNTQJY-LURJTMIESA-N -1 1 240.263 0.545 50 0 BCAAMM CN(C)[C@H](c1nn[n-]n1)c1ccccc1F ZINC000095179340 350656635 /nfs/dbraw/zinc/65/66/35/350656635.db2.gz NAFRJZDCGXWFRS-VIFPVBQESA-N -1 1 221.239 0.990 50 0 BCAAMM O=c1oc2ccccc2n1CCc1nn[n-]n1 ZINC000095251045 350658085 /nfs/dbraw/zinc/65/80/85/350658085.db2.gz AIHHYVBRVLMPKI-UHFFFAOYSA-N -1 1 231.215 0.350 50 0 BCAAMM COc1ccc(OCc2nn[n-]n2)cc1 ZINC000004511128 188101634 /nfs/dbraw/zinc/10/16/34/188101634.db2.gz VBPVNNSQYWCHGE-UHFFFAOYSA-N -1 1 206.205 0.787 50 0 BCAAMM O=C([O-])[C@H]1Cc2nc[nH]c2[C@H](c2ccco2)N1 ZINC000011919903 188104906 /nfs/dbraw/zinc/10/49/06/188104906.db2.gz HTPQTCXANBDVNV-XCBNKYQSSA-N -1 1 233.227 0.691 50 0 BCAAMM CC(=O)N1CCNC[C@H]1c1ccc(C(=O)[O-])cc1 ZINC000072344001 188131621 /nfs/dbraw/zinc/13/16/21/188131621.db2.gz AIHGFQSTCDRYTI-LBPRGKRZSA-N -1 1 248.282 0.878 50 0 BCAAMM O=c1ccnc(-c2cnn3ccncc23)[n-]1 ZINC000118372084 371015194 /nfs/dbraw/zinc/01/51/94/371015194.db2.gz STXDNNUBFOGQHA-UHFFFAOYSA-N -1 1 213.200 0.892 50 0 BCAAMM Cn1c(O)c(CC(=O)[O-])c(=O)c2ccccc21 ZINC000020410676 371279276 /nfs/dbraw/zinc/27/92/76/371279276.db2.gz CVTSUKSXTNFDTK-UHFFFAOYSA-N -1 1 233.223 0.871 50 0 BCAAMM Cn1c(=O)c(CC(=O)[O-])c(O)c2ccccc21 ZINC000020410676 371279283 /nfs/dbraw/zinc/27/92/83/371279283.db2.gz CVTSUKSXTNFDTK-UHFFFAOYSA-N -1 1 233.223 0.871 50 0 BCAAMM Nc1nc(-c2ccccc2)[n-]c(=O)c1N ZINC000008855187 181777218 /nfs/dbraw/zinc/77/72/18/181777218.db2.gz PSWVDOCXVLXVRS-UHFFFAOYSA-N -1 1 202.217 0.601 50 0 BCAAMM O=C([O-])[C@H]1CCCN1c1ncnc2[nH]cnc21 ZINC000004159255 372154994 /nfs/dbraw/zinc/15/49/94/372154994.db2.gz YCPDXBICAXBCQX-ZCFIWIBFSA-N -1 1 233.231 0.406 50 0 BCAAMM COC(=O)c1nc2nc(C)c(Cl)c(=O)n2[n-]1 ZINC000008914075 373099284 /nfs/dbraw/zinc/09/92/84/373099284.db2.gz HHGIDAJVLBKRQK-UHFFFAOYSA-N -1 1 242.622 0.578 50 0 BCAAMM O=C1[N-]C(=S)NC1=Cc1ccccn1 ZINC000000116042 182795745 /nfs/dbraw/zinc/79/57/45/182795745.db2.gz DRMFCOHNVXPTHL-FNORWQNLSA-N -1 1 205.242 0.838 50 0 BCAAMM c1cc(OCc2nn[n-]n2)cc2c1OCO2 ZINC000004511125 183370884 /nfs/dbraw/zinc/37/08/84/183370884.db2.gz SOTVTIFQEXXIEM-UHFFFAOYSA-N -1 1 220.188 0.507 50 0 BCAAMM CCC[C@@H](NC(=O)c1cc(C)n[nH]1)c1nn[n-]n1 ZINC000089949652 169397131 /nfs/dbraw/zinc/39/71/31/169397131.db2.gz DDXZJYVSCJEQIV-SSDOTTSWSA-N -1 1 249.278 0.502 50 0 BCAAMM CC(C)(C)c1n[n-]c(=S)n(N)c1=O ZINC000000192223 383840972 /nfs/dbraw/zinc/84/09/72/383840972.db2.gz OFKAVNQBCRJBJE-UHFFFAOYSA-N -1 1 200.267 0.312 50 0 BCAAMM Cn1nc2c3ccccc3[n-]c2nc1=O ZINC000000249494 383983352 /nfs/dbraw/zinc/98/33/52/383983352.db2.gz SRZNWQZLXYJIJE-UHFFFAOYSA-N -1 1 200.201 0.810 50 0 BCAAMM O=C([O-])CCNC(=O)c1ccc2[nH]nnc2c1 ZINC000037434006 383973609 /nfs/dbraw/zinc/97/36/09/383973609.db2.gz ATRCYWSADFBGIA-UHFFFAOYSA-N -1 1 234.215 0.162 50 0 BCAAMM CCC[C@@H]1C[N@H+](Cc2cn[nH]n2)C[C@H]1C(=O)[O-] ZINC000091997203 384158897 /nfs/dbraw/zinc/15/88/97/384158897.db2.gz AMQBJYYKKLHFQY-PSASIEDQSA-N -1 1 238.291 0.737 50 0 BCAAMM Cn1ccc2c1cccc2C(=O)Nc1nnn[n-]1 ZINC000072288582 384185910 /nfs/dbraw/zinc/18/59/10/384185910.db2.gz XCTMUNUWIWQUTH-UHFFFAOYSA-N -1 1 242.242 0.944 50 0 BCAAMM Cn1ccc2c1cccc2C(=O)Nc1nn[n-]n1 ZINC000072288582 384185911 /nfs/dbraw/zinc/18/59/11/384185911.db2.gz XCTMUNUWIWQUTH-UHFFFAOYSA-N -1 1 242.242 0.944 50 0 BCAAMM CC(C)(C)OC(=O)N1CC[N-]S1(=O)=O ZINC000095936271 384414080 /nfs/dbraw/zinc/41/40/80/384414080.db2.gz APFAUGSFPCAVKB-UHFFFAOYSA-N -1 1 222.266 0.072 50 0 BCAAMM Cc1cc(=O)n2[n-]c(C(F)(F)F)nc2n1 ZINC000100018466 384608403 /nfs/dbraw/zinc/60/84/03/384608403.db2.gz RCFXSBDEUTWHMQ-UHFFFAOYSA-N -1 1 218.138 0.745 50 0 BCAAMM Nn1c(=O)c(Cc2ccccc2)n[n-]c1=S ZINC000100675567 384764737 /nfs/dbraw/zinc/76/47/37/384764737.db2.gz LFDYJJXHTWHZHK-UHFFFAOYSA-N -1 1 234.284 0.232 50 0 BCAAMM Cn1ncc([O-])c(Br)c1=O ZINC000033948185 384785323 /nfs/dbraw/zinc/78/53/23/384785323.db2.gz BNWUUAQSWHQZJW-UHFFFAOYSA-N -1 1 205.011 0.248 50 0 BCAAMM Cc1n[nH]nc1C(=O)N[C@H](CC(=O)[O-])C(C)C ZINC000426434510 384802427 /nfs/dbraw/zinc/80/24/27/384802427.db2.gz RABBIMWWDHQVBM-SSDOTTSWSA-N -1 1 240.263 0.342 50 0 BCAAMM Cc1cc(N)n(-c2nc3c(c(=O)[n-]2)CCCC3)n1 ZINC000026421837 384873289 /nfs/dbraw/zinc/87/32/89/384873289.db2.gz BPJDVEDTRPXBRT-UHFFFAOYSA-N -1 1 245.286 0.725 50 0 BCAAMM c1ccc(CN2CCO[C@H](c3nn[n-]n3)C2)cc1 ZINC000060276591 385078392 /nfs/dbraw/zinc/07/83/92/385078392.db2.gz NTUBGCSUPDGRHM-NSHDSACASA-N -1 1 245.286 0.773 50 0 BCAAMM O=C(Cc1nn[n-]n1)Nc1ccccc1F ZINC000095237746 385854791 /nfs/dbraw/zinc/85/47/91/385854791.db2.gz VBRKBAXKJKILMQ-UHFFFAOYSA-N -1 1 221.195 0.520 50 0 BCAAMM CCc1cc(C(=O)N2CC[C@H](C(=O)[O-])C2)n[nH]1 ZINC000261802769 386181022 /nfs/dbraw/zinc/18/10/22/386181022.db2.gz LDJOMYRTWUWYTO-ZETCQYMHSA-N -1 1 237.259 0.519 50 0 BCAAMM O=c1[n-]ccn(Cc2ccccc2F)c1=O ZINC000065462537 387984007 /nfs/dbraw/zinc/98/40/07/387984007.db2.gz NVZPYMJXNHUYHU-UHFFFAOYSA-N -1 1 220.203 0.724 50 0 BCAAMM Nc1nnc2n1NC(C(F)(F)F)=CC(=O)[N-]2 ZINC000004156870 388391781 /nfs/dbraw/zinc/39/17/81/388391781.db2.gz VRTPYNKMQNPQRP-UHFFFAOYSA-N -1 1 234.141 0.452 50 0 BCAAMM CC(=O)c1cccc(NC(=O)c2nn[n-]n2)c1O ZINC000027628000 388596404 /nfs/dbraw/zinc/59/64/04/388596404.db2.gz OIKJIJFUQSAJBU-UHFFFAOYSA-N -1 1 247.214 0.360 50 0 BCAAMM COC(=O)c1ccc(C=Nc2nnn[n-]2)cc1 ZINC000252633487 388629837 /nfs/dbraw/zinc/62/98/37/388629837.db2.gz WDSNKWCTQWKBLH-UHFFFAOYSA-N -1 1 231.215 0.737 50 0 BCAAMM COC(=O)c1ccc(C=Nc2nn[n-]n2)cc1 ZINC000252633487 388629838 /nfs/dbraw/zinc/62/98/38/388629838.db2.gz WDSNKWCTQWKBLH-UHFFFAOYSA-N -1 1 231.215 0.737 50 0 BCAAMM Cc1noc(C)c1CCC(=O)Nc1nnn[n-]1 ZINC000079478642 388749396 /nfs/dbraw/zinc/74/93/96/388749396.db2.gz MPYCTSQGQCEXSJ-UHFFFAOYSA-N -1 1 236.235 0.376 50 0 BCAAMM Cc1noc(C)c1CCC(=O)Nc1nn[n-]n1 ZINC000079478642 388749400 /nfs/dbraw/zinc/74/94/00/388749400.db2.gz MPYCTSQGQCEXSJ-UHFFFAOYSA-N -1 1 236.235 0.376 50 0 BCAAMM Cn1cc(C(=O)Nc2nnn[n-]2)c2ccccc21 ZINC000079493638 388751187 /nfs/dbraw/zinc/75/11/87/388751187.db2.gz YKLICTHVQYDTCA-UHFFFAOYSA-N -1 1 242.242 0.944 50 0 BCAAMM Cn1cc(C(=O)Nc2nn[n-]n2)c2ccccc21 ZINC000079493638 388751190 /nfs/dbraw/zinc/75/11/90/388751190.db2.gz YKLICTHVQYDTCA-UHFFFAOYSA-N -1 1 242.242 0.944 50 0 BCAAMM Cn1ccc2cc(C(=O)Nc3nnn[n-]3)ccc21 ZINC000079491949 388751515 /nfs/dbraw/zinc/75/15/15/388751515.db2.gz BKFDNIXSMGVDOW-UHFFFAOYSA-N -1 1 242.242 0.944 50 0 BCAAMM Cn1ccc2cc(C(=O)Nc3nn[n-]n3)ccc21 ZINC000079491949 388751517 /nfs/dbraw/zinc/75/15/17/388751517.db2.gz BKFDNIXSMGVDOW-UHFFFAOYSA-N -1 1 242.242 0.944 50 0 BCAAMM O=S(=O)(CC1CCCC1)c1c[n-]nn1 ZINC000097020425 388829350 /nfs/dbraw/zinc/82/93/50/388829350.db2.gz WWKJWXBFRSNNCU-UHFFFAOYSA-N -1 1 215.278 0.769 50 0 BCAAMM O=S(=O)(CC1CCCC1)c1cn[n-]n1 ZINC000097020425 388829353 /nfs/dbraw/zinc/82/93/53/388829353.db2.gz WWKJWXBFRSNNCU-UHFFFAOYSA-N -1 1 215.278 0.769 50 0 BCAAMM CO[C@H](C)CS(=O)(=O)[N-]c1cnn(C)c1C ZINC000193334087 388855115 /nfs/dbraw/zinc/85/51/15/388855115.db2.gz CPEBFVPGRKWGKW-SSDOTTSWSA-N -1 1 247.320 0.505 50 0 BCAAMM CCOC(=O)c1cnc(SC)[n-]c1=O ZINC000010013841 170301407 /nfs/dbraw/zinc/30/14/07/170301407.db2.gz HDIWKNXVBQPJCO-UHFFFAOYSA-N -1 1 214.246 0.669 50 0 BCAAMM CCn1c(CN2CCOCC2)n[n-]c1=S ZINC000018149302 172145194 /nfs/dbraw/zinc/14/51/94/172145194.db2.gz INZQZAYXCYGKMI-UHFFFAOYSA-N -1 1 228.321 0.793 50 0 BCAAMM CN1CCN(Cc2ccc(C(=O)[O-])cn2)CC1 ZINC000089065053 173088169 /nfs/dbraw/zinc/08/81/69/173088169.db2.gz GNTWGHUUGJDCDK-UHFFFAOYSA-N -1 1 235.287 0.527 50 0 BCAAMM COc1ccccc1OCc1nn[n-]n1 ZINC000004784674 175341837 /nfs/dbraw/zinc/34/18/37/175341837.db2.gz KOIRWUUMPMMWOT-UHFFFAOYSA-N -1 1 206.205 0.787 50 0 BCAAMM C[C@H]1C[C@@H](C(F)F)N2NC(C(=O)[O-])=NC2=N1 ZINC000033903540 177309503 /nfs/dbraw/zinc/30/95/03/177309503.db2.gz XYHOJJYLZCLYCM-IMJSIDKUSA-N -1 1 232.190 0.072 50 0 BCAAMM CC(C)CN(CC(=O)[O-])Cc1cc[nH]n1 ZINC000534581104 323153912 /nfs/dbraw/zinc/15/39/12/323153912.db2.gz RKHFCTUROXZFKS-UHFFFAOYSA-N -1 1 211.265 0.952 50 0 BCAAMM O=[P@@]([O-])(O)[C@](O)(CO)c1ccccc1 ZINC000071772985 642464514 /nfs/dbraw/zinc/46/45/14/642464514.db2.gz WYQXYVADHJVOQV-MRVPVSSYSA-N -1 1 218.145 0.002 50 0 BCAAMM Cc1c2ccc([O-])cc2oc(=O)c1CC(N)=O ZINC000001237939 342698763 /nfs/dbraw/zinc/69/87/63/342698763.db2.gz OGHCBTYDBXKPFF-UHFFFAOYSA-N -1 1 233.223 0.835 50 0 BCAAMM Cc1cn(CCCO)c(=O)[n-]c1=S ZINC000002178889 342716687 /nfs/dbraw/zinc/71/66/87/342716687.db2.gz MNTZNPGBCNVYSB-UHFFFAOYSA-N -1 1 200.263 0.597 50 0 BCAAMM CSc1nc(C)c(CCO)c(=O)[n-]1 ZINC000013597451 342868343 /nfs/dbraw/zinc/86/83/43/342868343.db2.gz YZKGFQOBXIGBEF-UHFFFAOYSA-N -1 1 200.263 0.335 50 0 BCAAMM CCOc1cccc(C(=O)Nc2nnn[n-]2)c1 ZINC000071796048 398331181 /nfs/dbraw/zinc/33/11/81/398331181.db2.gz KPIUBYSSHJBYPC-UHFFFAOYSA-N -1 1 233.231 0.851 50 0 BCAAMM CCOc1cccc(C(=O)Nc2nn[n-]n2)c1 ZINC000071796048 398331182 /nfs/dbraw/zinc/33/11/82/398331182.db2.gz KPIUBYSSHJBYPC-UHFFFAOYSA-N -1 1 233.231 0.851 50 0 BCAAMM Cn1c(=S)[n-]nc1N1CCOCC1 ZINC000021950204 343028589 /nfs/dbraw/zinc/02/85/89/343028589.db2.gz YXGMOJMATVVZCN-UHFFFAOYSA-N -1 1 200.267 0.314 50 0 BCAAMM O=C(NCc1nn[n-]n1)c1ccc(Cl)cn1 ZINC000070657683 343141987 /nfs/dbraw/zinc/14/19/87/343141987.db2.gz OHDVJIWWPQNGRZ-UHFFFAOYSA-N -1 1 238.638 0.178 50 0 BCAAMM Cc1ccc(S(=O)(=O)c2nn[n-]n2)cc1 ZINC000004806427 343273270 /nfs/dbraw/zinc/27/32/70/343273270.db2.gz IOKNULFAYJSSHW-UHFFFAOYSA-N -1 1 224.245 0.341 50 0 BCAAMM O=c1[n-]nc2n(c1=O)CCN2c1ccc(F)cc1 ZINC000034936018 343280871 /nfs/dbraw/zinc/28/08/71/343280871.db2.gz NKKFSCXZNDOMIS-UHFFFAOYSA-N -1 1 248.217 0.635 50 0 BCAAMM NC(=O)Nn1c(=O)c2ccccc2[n-]c1=S ZINC000000424937 345610623 /nfs/dbraw/zinc/61/06/23/345610623.db2.gz XXOIVGTZKORBAS-UHFFFAOYSA-N -1 1 236.256 0.681 50 0 BCAAMM Cc1[n-]n2cnnc2c(=O)c1Br ZINC000015953322 180395153 /nfs/dbraw/zinc/39/51/53/180395153.db2.gz KWBNDOXSCGEWKB-UHFFFAOYSA-N -1 1 229.037 0.901 50 0 BCAAMM [NH3+][C@@H](CCCCCC[P@](=O)([O-])O)C(=O)[O-] ZINC000002149821 363411923 /nfs/dbraw/zinc/41/19/23/363411923.db2.gz KGGCRFYWXLVUQQ-ZETCQYMHSA-N -1 1 239.208 0.527 50 0 BCAAMM Cc1nc2[n-]c(NC(=O)C(C)C)nn2c(=O)c1C ZINC000004732869 356143105 /nfs/dbraw/zinc/14/31/05/356143105.db2.gz MPSJEGCWCKFFNP-UHFFFAOYSA-N -1 1 249.274 0.629 50 0 BCAAMM NC(=O)c1cc2ccc([O-])cc2oc1=O ZINC000000273877 181291956 /nfs/dbraw/zinc/29/19/56/181291956.db2.gz NSZLQUPVYNFBHX-UHFFFAOYSA-N -1 1 205.169 0.598 50 0 BCAAMM CCCC(=O)N[C@@]([O-])(C(=O)OC)C(F)(F)F ZINC000002300400 369089772 /nfs/dbraw/zinc/08/97/72/369089772.db2.gz HBWVUYSHFFEPNW-SSDOTTSWSA-N -1 1 243.181 0.327 50 0 BCAAMM CCCC(=O)N[C@]([O-])(C(=O)OC)C(F)(F)F ZINC000002300401 369090119 /nfs/dbraw/zinc/09/01/19/369090119.db2.gz HBWVUYSHFFEPNW-ZETCQYMHSA-N -1 1 243.181 0.327 50 0 BCAAMM Nc1nc2c(c3c1C(=O)[N-]C3=O)CCCC2 ZINC000020112322 371230512 /nfs/dbraw/zinc/23/05/12/371230512.db2.gz NJDFRZNEOIGSEJ-UHFFFAOYSA-N -1 1 217.228 0.426 50 0 BCAAMM CC(C)C[C@@H](C[P@](=O)([O-])C[NH3+])C(=O)[O-] ZINC000004089922 372134470 /nfs/dbraw/zinc/13/44/70/372134470.db2.gz KOFLYAUGTQFODT-ZETCQYMHSA-N -1 1 223.209 0.920 50 0 BCAAMM O=C(Cc1ccc2c(c1)CCC2)Nc1nnn[n-]1 ZINC000076963414 182038549 /nfs/dbraw/zinc/03/85/49/182038549.db2.gz HUMLMLIKTPUZBG-UHFFFAOYSA-N -1 1 243.270 0.870 50 0 BCAAMM O=C(Cc1ccc2c(c1)CCC2)Nc1nn[n-]n1 ZINC000076963414 182038551 /nfs/dbraw/zinc/03/85/51/182038551.db2.gz HUMLMLIKTPUZBG-UHFFFAOYSA-N -1 1 243.270 0.870 50 0 BCAAMM Nc1cc(=O)[n-]c(=S)n1Cc1ccccn1 ZINC000009009891 373117340 /nfs/dbraw/zinc/11/73/40/373117340.db2.gz ODTKHFYHFYWDRT-UHFFFAOYSA-N -1 1 234.284 0.931 50 0 BCAAMM CCOc1ccc(-n2c([O-])cc(=O)[nH]c2=O)cc1 ZINC000009312659 373901817 /nfs/dbraw/zinc/90/18/17/373901817.db2.gz BZYGJXUIXQLQEX-UHFFFAOYSA-N -1 1 248.238 0.630 50 0 BCAAMM O=C(Nc1nnn[n-]1)[C@H]1C[C@@H]1c1ccccc1 ZINC000006618377 182406036 /nfs/dbraw/zinc/40/60/36/182406036.db2.gz FOTIDNMOCFEKTH-BDAKNGLRSA-N -1 1 229.243 0.942 50 0 BCAAMM O=C(Nc1nn[n-]n1)[C@H]1C[C@@H]1c1ccccc1 ZINC000006618377 182406038 /nfs/dbraw/zinc/40/60/38/182406038.db2.gz FOTIDNMOCFEKTH-BDAKNGLRSA-N -1 1 229.243 0.942 50 0 BCAAMM CCCN(CC(=O)[O-])c1ncnc2[nH]cnc21 ZINC000038021299 169100356 /nfs/dbraw/zinc/10/03/56/169100356.db2.gz MUUXBYNLSFEUJR-UHFFFAOYSA-N -1 1 235.247 0.654 50 0 BCAAMM C[P@](=O)([O-])C[NH+]1CCC[C@@H]1C(=O)[O-] ZINC000001227726 383891190 /nfs/dbraw/zinc/89/11/90/383891190.db2.gz DUAMGSGHZJHINU-ZCFIWIBFSA-N -1 1 207.166 0.393 50 0 BCAAMM CP(=O)([O-])C[N@@H+]1CCC[C@@H]1C(=O)[O-] ZINC000001227726 383891194 /nfs/dbraw/zinc/89/11/94/383891194.db2.gz DUAMGSGHZJHINU-ZCFIWIBFSA-N -1 1 207.166 0.393 50 0 BCAAMM CP(=O)([O-])C[N@H+]1CCC[C@@H]1C(=O)[O-] ZINC000001227726 383891203 /nfs/dbraw/zinc/89/12/03/383891203.db2.gz DUAMGSGHZJHINU-ZCFIWIBFSA-N -1 1 207.166 0.393 50 0 BCAAMM Nc1ncnc2[nH]c(SCC(=O)[O-])nc21 ZINC000001514697 383901406 /nfs/dbraw/zinc/90/14/06/383901406.db2.gz ZQNGOBASIKAMLN-UHFFFAOYSA-N -1 1 225.233 0.112 50 0 BCAAMM O=[P@@]([O-])(O)COc1ccccc1O ZINC000002288695 383957090 /nfs/dbraw/zinc/95/70/90/383957090.db2.gz IUQTVMUXYXGPDO-UHFFFAOYSA-N -1 1 204.118 0.906 50 0 BCAAMM O=C([O-])CCCNc1ncnc2[nH]cnc21 ZINC000004026887 384036116 /nfs/dbraw/zinc/03/61/16/384036116.db2.gz JDWUZDMRFMRTNW-UHFFFAOYSA-N -1 1 221.220 0.630 50 0 BCAAMM COCCn1c(N)cc(=O)[n-]c1=S ZINC000006239064 384149293 /nfs/dbraw/zinc/14/92/93/384149293.db2.gz VOXCAUCNNZPGTD-UHFFFAOYSA-N -1 1 201.251 0.134 50 0 BCAAMM O=C(NC1(CO)CC1)c1cc(F)ccc1[O-] ZINC000161309744 384520102 /nfs/dbraw/zinc/52/01/02/384520102.db2.gz XGACKCNAMSXMAD-UHFFFAOYSA-N -1 1 225.219 0.786 50 0 BCAAMM CC(C)CCS(=O)(=O)c1nc(N)n[n-]1 ZINC000085343328 384769551 /nfs/dbraw/zinc/76/95/51/384769551.db2.gz CZNIRTXOMNIQJA-UHFFFAOYSA-N -1 1 218.282 0.207 50 0 BCAAMM CC(C)CCS(=O)(=O)c1n[n-]c(N)n1 ZINC000085343328 384769557 /nfs/dbraw/zinc/76/95/57/384769557.db2.gz CZNIRTXOMNIQJA-UHFFFAOYSA-N -1 1 218.282 0.207 50 0 BCAAMM O=C(Nc1nn[n-]n1)c1cc2ccccc2[nH]1 ZINC000059960006 385061928 /nfs/dbraw/zinc/06/19/28/385061928.db2.gz SJNYAPOIBXCKNN-UHFFFAOYSA-N -1 1 228.215 0.933 50 0 BCAAMM CCc1cc(C(=O)N2CCC[C@@H]2C(=O)[O-])n[nH]1 ZINC000262110206 386219507 /nfs/dbraw/zinc/21/95/07/386219507.db2.gz KIHABSNLSHZRHE-SECBINFHSA-N -1 1 237.259 0.661 50 0 BCAAMM Nc1c(O)nc(-c2ccncc2)[n-]c1=O ZINC000058056776 387264344 /nfs/dbraw/zinc/26/43/44/387264344.db2.gz WMCLMMHWBCAFBQ-UHFFFAOYSA-N -1 1 204.189 0.120 50 0 BCAAMM O=C(Nc1nnn[n-]1)[C@@H]1C[C@@H]1c1ccccc1 ZINC000006618384 387592088 /nfs/dbraw/zinc/59/20/88/387592088.db2.gz FOTIDNMOCFEKTH-RKDXNWHRSA-N -1 1 229.243 0.942 50 0 BCAAMM O=C(Nc1nn[n-]n1)[C@@H]1C[C@@H]1c1ccccc1 ZINC000006618384 387592094 /nfs/dbraw/zinc/59/20/94/387592094.db2.gz FOTIDNMOCFEKTH-RKDXNWHRSA-N -1 1 229.243 0.942 50 0 BCAAMM C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)[O-] ZINC000004085240 388390549 /nfs/dbraw/zinc/39/05/49/388390549.db2.gz WEBPJWAIDBPDRF-KWQFWETISA-N -1 1 248.282 0.290 50 0 BCAAMM C[C@H]1Cn2ccc3nc(=O)[n-]c(c32)N1C ZINC000009333823 388430090 /nfs/dbraw/zinc/43/00/90/388430090.db2.gz KNRHXRBAGOHMPL-LURJTMIESA-N -1 1 204.233 0.563 50 0 BCAAMM O=C([O-])CCN1CCN(c2ncccn2)CC1 ZINC000011799941 132320735 /nfs/dbraw/zinc/32/07/35/132320735.db2.gz YITKIMIVXHDPLW-UHFFFAOYSA-N -1 1 236.275 0.073 50 0 BCAAMM O=C(CN1CCOCC1)c1ccc([O-])cc1 ZINC000020389170 397963876 /nfs/dbraw/zinc/96/38/76/397963876.db2.gz COAMYAJCNHSXQK-UHFFFAOYSA-N -1 1 221.256 0.907 50 0 BCAAMM CCOC(=O)C=C1SC(=O)[N-]C1=O ZINC000017296756 170183242 /nfs/dbraw/zinc/18/32/42/170183242.db2.gz SPOFWMYVBHEGKR-ARJAWSKDSA-N -1 1 201.203 0.416 50 0 BCAAMM COc1ccc(CCC(=O)Nc2nnn[n-]2)cc1 ZINC000006736543 175088818 /nfs/dbraw/zinc/08/88/18/175088818.db2.gz BGASTYBFSNIDMK-UHFFFAOYSA-N -1 1 247.258 0.780 50 0 BCAAMM COc1ccc(CCC(=O)Nc2nn[n-]n2)cc1 ZINC000006736543 175088821 /nfs/dbraw/zinc/08/88/21/175088821.db2.gz BGASTYBFSNIDMK-UHFFFAOYSA-N -1 1 247.258 0.780 50 0 BCAAMM COc1c[n-]n(-c2ccccc2)c(=O)c1=O ZINC000013113578 175387702 /nfs/dbraw/zinc/38/77/02/175387702.db2.gz OCOVSCZOSMAWHD-UHFFFAOYSA-N -1 1 218.212 0.947 50 0 BCAAMM C[C@@H]1C[C@@H](C(F)F)N2NC(C(=O)[O-])=NC2=N1 ZINC000033903542 176359661 /nfs/dbraw/zinc/35/96/61/176359661.db2.gz XYHOJJYLZCLYCM-DMTCNVIQSA-N -1 1 232.190 0.072 50 0 BCAAMM Cc1cc(C(=O)N[C@@H]2CCCNC2=O)c([O-])cn1 ZINC000534667047 323158631 /nfs/dbraw/zinc/15/86/31/323158631.db2.gz VWRXDPPUTFXVRT-SECBINFHSA-N -1 1 249.270 0.104 50 0 BCAAMM C[NH+](CP(C)(=O)[O-])C[P@](C)(=O)[O-] ZINC000022016601 643399695 /nfs/dbraw/zinc/39/96/95/643399695.db2.gz DBDINWMLJKBIBB-UHFFFAOYSA-N -1 1 215.126 0.634 50 0 BCAAMM Nc1nn2c([n-]1)nc(C(F)(F)F)cc2=O ZINC000100547829 643424861 /nfs/dbraw/zinc/42/48/61/643424861.db2.gz MKBUCOPGSJQIIP-UHFFFAOYSA-N -1 1 219.126 0.019 50 0 BCAAMM CC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O ZINC000003651680 342735885 /nfs/dbraw/zinc/73/58/85/342735885.db2.gz ZRIHAIZYIMGOAB-ZCFIWIBFSA-N -1 1 212.249 0.795 50 0 fda BCAAMM CC(C)CN1CCN(C(=O)CCC(=O)[O-])CC1 ZINC000002457051 342780058 /nfs/dbraw/zinc/78/00/58/342780058.db2.gz ULAGLCYOGRERII-UHFFFAOYSA-N -1 1 242.319 0.651 50 0 BCAAMM Nc1cc(=O)[n-]c(=S)n1Cc1cccnc1 ZINC000009088029 342807901 /nfs/dbraw/zinc/80/79/01/342807901.db2.gz NGUISZDWIXTUEX-UHFFFAOYSA-N -1 1 234.284 0.931 50 0 BCAAMM O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CCNCC1 ZINC000012137733 342846901 /nfs/dbraw/zinc/84/69/01/342846901.db2.gz DGPPBHNEKNDQEP-VHSXEESVSA-N -1 1 240.303 0.309 50 0 BCAAMM CCc1cc(=O)[n-]c(-n2nc(C)cc2N)n1 ZINC000026421841 343104917 /nfs/dbraw/zinc/10/49/17/343104917.db2.gz XPEUDXYKRDHTJB-UHFFFAOYSA-N -1 1 219.248 0.409 50 0 BCAAMM Cc1sc2c([nH]nnc2=O)c1C(=O)[O-] ZINC000032918394 343244583 /nfs/dbraw/zinc/24/45/83/343244583.db2.gz RJWUMDXQINDTFM-UHFFFAOYSA-N -1 1 211.202 0.386 50 0 BCAAMM COc1c(=O)cnn(-c2ccccc2)c1[O-] ZINC000005729750 346626921 /nfs/dbraw/zinc/62/69/21/346626921.db2.gz IHRUCOODPMSJSZ-UHFFFAOYSA-N -1 1 218.212 0.947 50 0 BCAAMM Cc1ccccc1C(=O)Nc1nnn[n-]1 ZINC000004893942 179252534 /nfs/dbraw/zinc/25/25/34/179252534.db2.gz CPDSKRADSLRTFN-UHFFFAOYSA-N -1 1 203.205 0.760 50 0 BCAAMM Cc1ccccc1C(=O)Nc1nn[n-]n1 ZINC000004893942 179252537 /nfs/dbraw/zinc/25/25/37/179252537.db2.gz CPDSKRADSLRTFN-UHFFFAOYSA-N -1 1 203.205 0.760 50 0 BCAAMM Cc1nc[n-]c(=O)c1I ZINC000008672848 180120755 /nfs/dbraw/zinc/12/07/55/180120755.db2.gz XHNGJGWIEPTDEH-UHFFFAOYSA-N -1 1 236.012 0.683 50 0 BCAAMM CC(C)CN(CC(=O)[O-])[C@H](C)C(=O)NC1CC1 ZINC000062742916 353149292 /nfs/dbraw/zinc/14/92/92/353149292.db2.gz RTDPLRFUTCLYMM-SECBINFHSA-N -1 1 242.319 0.696 50 0 BCAAMM CP(=O)([O-])C[N@@H+]1CCC[C@H]1C(=O)[O-] ZINC000101811370 188157277 /nfs/dbraw/zinc/15/72/77/188157277.db2.gz DUAMGSGHZJHINU-LURJTMIESA-N -1 1 207.166 0.393 50 0 BCAAMM CP(=O)([O-])C[N@H+]1CCC[C@H]1C(=O)[O-] ZINC000101811370 188157278 /nfs/dbraw/zinc/15/72/78/188157278.db2.gz DUAMGSGHZJHINU-LURJTMIESA-N -1 1 207.166 0.393 50 0 BCAAMM C[C@H](C[P@](=O)([O-])CCC[NH3+])C(=O)[O-] ZINC000002160934 363498079 /nfs/dbraw/zinc/49/80/79/363498079.db2.gz CLUHZMHQMZAFDH-ZCFIWIBFSA-N -1 1 209.182 0.326 50 0 BCAAMM CCCC(=O)N1CCN(CCC(=O)[O-])CC1 ZINC000035680927 358099058 /nfs/dbraw/zinc/09/90/58/358099058.db2.gz JTZFNUXSFQLYES-UHFFFAOYSA-N -1 1 228.292 0.405 50 0 BCAAMM NC(=S)Nc1nc2c(c(=O)[n-]1)CCCC2 ZINC000004003198 181319892 /nfs/dbraw/zinc/31/98/92/181319892.db2.gz HZIVPGSILUOTLB-UHFFFAOYSA-N -1 1 224.289 0.304 50 0 BCAAMM COC(=O)c1cc2oc(-c3nnn[n-]3)cc2n1C ZINC000019928663 368372629 /nfs/dbraw/zinc/37/26/29/368372629.db2.gz SPYWUYGRNHSODA-UHFFFAOYSA-N -1 1 247.214 0.738 50 0 BCAAMM COC(=O)c1cc2oc(-c3nn[n-]n3)cc2n1C ZINC000019928663 368372635 /nfs/dbraw/zinc/37/26/35/368372635.db2.gz SPYWUYGRNHSODA-UHFFFAOYSA-N -1 1 247.214 0.738 50 0 BCAAMM C=CC(=O)N[C@]([O-])(C(=O)OCC)C(F)(F)F ZINC000002453460 370990910 /nfs/dbraw/zinc/99/09/10/370990910.db2.gz UKVLQFBMFSYGLS-ZETCQYMHSA-N -1 1 241.165 0.103 50 0 BCAAMM O=C(Cc1nn[n-]n1)NCCc1ccccc1 ZINC000016742028 182061629 /nfs/dbraw/zinc/06/16/29/182061629.db2.gz IGPVTXOEQKVWEI-UHFFFAOYSA-N -1 1 231.259 0.101 50 0 BCAAMM O=C([N-]C1CCC(O)CC1)C(F)(F)F ZINC000038003868 182101732 /nfs/dbraw/zinc/10/17/32/182101732.db2.gz XAQFCJSHOHFVRF-UHFFFAOYSA-N -1 1 211.183 0.968 50 0 BCAAMM O=C(NC1CC1)c1nc2ccccc2c(=O)[n-]1 ZINC000012978347 182102425 /nfs/dbraw/zinc/10/24/25/182102425.db2.gz ONWXXDBFUSXFHH-UHFFFAOYSA-N -1 1 229.239 0.815 50 0 BCAAMM CCOC(=O)c1nnc(Br)[n-]1 ZINC000040448596 170306051 /nfs/dbraw/zinc/30/60/51/170306051.db2.gz IKUFDPUSUXPOAC-UHFFFAOYSA-N -1 1 220.026 0.744 50 0 BCAAMM CCOC(=O)c1n[n-]c(Br)n1 ZINC000040448596 170306053 /nfs/dbraw/zinc/30/60/53/170306053.db2.gz IKUFDPUSUXPOAC-UHFFFAOYSA-N -1 1 220.026 0.744 50 0 BCAAMM CCCSc1nc([O-])cc(=O)n1C ZINC000018227441 169341714 /nfs/dbraw/zinc/34/17/14/169341714.db2.gz UYUMDBNIXUEUOA-UHFFFAOYSA-N -1 1 200.263 0.988 50 0 BCAAMM Cc1ccc(C(=O)Nc2nnn[n-]2)s1 ZINC000028225751 383908509 /nfs/dbraw/zinc/90/85/09/383908509.db2.gz PAARDSVTQHYSLX-UHFFFAOYSA-N -1 1 209.234 0.822 50 0 BCAAMM Cc1ccc(C(=O)Nc2nn[n-]n2)s1 ZINC000028225751 383908511 /nfs/dbraw/zinc/90/85/11/383908511.db2.gz PAARDSVTQHYSLX-UHFFFAOYSA-N -1 1 209.234 0.822 50 0 BCAAMM O=C([O-])C[C@@H]1C(=O)NCCN1C1CCCC1 ZINC000001236666 383890552 /nfs/dbraw/zinc/89/05/52/383890552.db2.gz KNWYOLQFIYDLLL-SECBINFHSA-N -1 1 226.276 0.204 50 0 BCAAMM CC(C)CCN1CCNC(=O)[C@H]1CC(=O)[O-] ZINC000001926673 383941104 /nfs/dbraw/zinc/94/11/04/383941104.db2.gz YQJBOZOURRLWKG-SECBINFHSA-N -1 1 228.292 0.308 50 0 BCAAMM CN(Cc1ccccc1)[C@@H](CO)C(=O)[O-] ZINC000002560878 383975491 /nfs/dbraw/zinc/97/54/91/383975491.db2.gz PUJIZQNWABANCS-JTQLQIEISA-N -1 1 209.245 0.564 50 0 BCAAMM O=C([O-])CNc1nc(Cl)nc2[nH]cnc21 ZINC000041127941 384181581 /nfs/dbraw/zinc/18/15/81/384181581.db2.gz SEYSAMMIAWLSTH-UHFFFAOYSA-N -1 1 227.611 0.503 50 0 BCAAMM C[C@@]1(NC(=O)c2ncccc2[O-])CCOC1 ZINC000097377866 384184380 /nfs/dbraw/zinc/18/43/80/384184380.db2.gz PHCVTDZGDVVHDA-LLVKDONJSA-N -1 1 222.244 0.696 50 0 BCAAMM COC(=O)c1nn[n-]c1Br ZINC000095635415 384385082 /nfs/dbraw/zinc/38/50/82/384385082.db2.gz IVGXTPMJNKWAHJ-UHFFFAOYSA-N -1 1 205.999 0.354 50 0 BCAAMM COC(=O)c1n[n-]nc1Br ZINC000095635415 384385093 /nfs/dbraw/zinc/38/50/93/384385093.db2.gz IVGXTPMJNKWAHJ-UHFFFAOYSA-N -1 1 205.999 0.354 50 0 BCAAMM O=C(CCCOc1ccccc1)Nc1nnn[n-]1 ZINC000060850218 384551373 /nfs/dbraw/zinc/55/13/73/384551373.db2.gz JPWXXACTDONXGL-UHFFFAOYSA-N -1 1 247.258 0.997 50 0 BCAAMM O=C(CCCOc1ccccc1)Nc1nn[n-]n1 ZINC000060850218 384551379 /nfs/dbraw/zinc/55/13/79/384551379.db2.gz JPWXXACTDONXGL-UHFFFAOYSA-N -1 1 247.258 0.997 50 0 BCAAMM O=C([O-])CCn1[nH]c(=O)c2ccccc21 ZINC000002529431 384572073 /nfs/dbraw/zinc/57/20/73/384572073.db2.gz IFNNALSSGKAKBZ-UHFFFAOYSA-N -1 1 206.201 0.804 50 0 BCAAMM Nn1c(=O)c(-c2cccs2)n[n-]c1=S ZINC000100290021 384631010 /nfs/dbraw/zinc/63/10/10/384631010.db2.gz KIRBHCXSRQRIMV-UHFFFAOYSA-N -1 1 226.286 0.369 50 0 BCAAMM C[C@H](NC(=O)c1cncc([O-])c1)c1nncn1C ZINC000104425534 384828283 /nfs/dbraw/zinc/82/82/83/384828283.db2.gz HKYBAKIODMPPPI-ZETCQYMHSA-N -1 1 247.258 0.407 50 0 BCAAMM O=C(Nc1ncn[n-]1)[C@@H]1Cc2ccccc2S1 ZINC000023141136 384789341 /nfs/dbraw/zinc/78/93/41/384789341.db2.gz HEKGQFFTEJFXOT-VIFPVBQESA-N -1 1 246.295 0.882 50 0 BCAAMM CCO[N-]C(=O)[C@H]1CC(=O)N(C2CCCC2)C1 ZINC000058412039 385002338 /nfs/dbraw/zinc/00/23/38/385002338.db2.gz WSQCGWICVLMPRE-VIFPVBQESA-N -1 1 240.303 0.845 50 0 BCAAMM CN(C)c1ccc(C(=O)Nc2nnn[n-]2)cc1 ZINC000060380278 385083412 /nfs/dbraw/zinc/08/34/12/385083412.db2.gz MNDKSLFWEJQWQP-UHFFFAOYSA-N -1 1 232.247 0.518 50 0 BCAAMM CN(C)c1ccc(C(=O)Nc2nn[n-]n2)cc1 ZINC000060380278 385083419 /nfs/dbraw/zinc/08/34/19/385083419.db2.gz MNDKSLFWEJQWQP-UHFFFAOYSA-N -1 1 232.247 0.518 50 0 BCAAMM O=C([O-])CC[C@H]1CN2CCSC2=N1 ZINC000064038053 385243408 /nfs/dbraw/zinc/24/34/08/385243408.db2.gz QKWSEWAHYIEGGG-LURJTMIESA-N -1 1 200.263 0.638 50 0 BCAAMM C[C@@H](NC(=O)C(Cl)(Cl)Cl)C(=O)[O-] ZINC000034134033 385273177 /nfs/dbraw/zinc/27/31/77/385273177.db2.gz BJIGRUOFTMCCOZ-UWTATZPHSA-N -1 1 234.466 0.946 50 0 BCAAMM C[C@@H](NC(=O)c1cncc([O-])c1)c1ncnn1C ZINC000276450075 385291032 /nfs/dbraw/zinc/29/10/32/385291032.db2.gz AURMXCVYEBHODK-SSDOTTSWSA-N -1 1 247.258 0.407 50 0 BCAAMM O=c1cc(Cl)nc(N2CCOCC2)[n-]1 ZINC000006188111 386834628 /nfs/dbraw/zinc/83/46/28/386834628.db2.gz ZAGPKLGKLNESKA-UHFFFAOYSA-N -1 1 215.640 0.260 50 0 BCAAMM Cc1ccc([C@@H](C)NC(=O)Nc2nn[n-]n2)cn1 ZINC000082039426 487561478 /nfs/dbraw/zinc/56/14/78/487561478.db2.gz HJMAYBVBETYPBZ-SSDOTTSWSA-N -1 1 247.262 0.786 50 0 BCAAMM CCOc1ccc(CNc2c([O-])c(=O)c2=O)cc1 ZINC000101568774 410775659 /nfs/dbraw/zinc/77/56/59/410775659.db2.gz NSIAOZFPJQSTKV-UHFFFAOYSA-N -1 1 247.250 0.999 50 0 BCAAMM CC(C)OC(=O)[C@H](CC(=O)[O-])N1CCCC1 ZINC000002218601 167170238 /nfs/dbraw/zinc/17/02/38/167170238.db2.gz BWGZSBIFRYHBIT-VIFPVBQESA-N -1 1 229.276 0.877 50 0 BCAAMM CCNC(=O)c1nc2ccccc2c(=O)[n-]1 ZINC000012973140 170104954 /nfs/dbraw/zinc/10/49/54/170104954.db2.gz AZRNUTZXDSRYBW-UHFFFAOYSA-N -1 1 217.228 0.673 50 0 BCAAMM CCOC(=O)CCNC(=O)c1cncc([O-])c1 ZINC000001900754 170209547 /nfs/dbraw/zinc/20/95/47/170209547.db2.gz GUKQABYSSPDILK-UHFFFAOYSA-N -1 1 238.243 0.470 50 0 BCAAMM CCOC(=O)CS(=O)(=O)c1ccc([O-])cc1 ZINC000012859902 170229327 /nfs/dbraw/zinc/22/93/27/170229327.db2.gz OXUQFZVZJDLHGC-UHFFFAOYSA-N -1 1 244.268 0.729 50 0 BCAAMM CCOC(=O)c1c([O-])cc(=O)[nH]c1Cl ZINC000071255551 170288560 /nfs/dbraw/zinc/28/85/60/170288560.db2.gz XAMKYZWQQAAKRH-UHFFFAOYSA-N -1 1 217.608 0.911 50 0 BCAAMM CNC(=O)c1nc2ccccc2c(=O)[n-]1 ZINC000012874351 173313792 /nfs/dbraw/zinc/31/37/92/173313792.db2.gz AUFBMWCRPXSDMM-UHFFFAOYSA-N -1 1 203.201 0.283 50 0 BCAAMM COc1cc(OC)cc(C(=O)Nc2nnn[n-]2)c1 ZINC000000213859 175010317 /nfs/dbraw/zinc/01/03/17/175010317.db2.gz VBLQXBLACZUTEV-UHFFFAOYSA-N -1 1 249.230 0.469 50 0 BCAAMM COc1cc(OC)cc(C(=O)Nc2nn[n-]n2)c1 ZINC000000213859 175010320 /nfs/dbraw/zinc/01/03/20/175010320.db2.gz VBLQXBLACZUTEV-UHFFFAOYSA-N -1 1 249.230 0.469 50 0 BCAAMM COc1cccc2cc(C(N)=O)/c(=N/[O-])oc21 ZINC000013451836 175306380 /nfs/dbraw/zinc/30/63/80/175306380.db2.gz UUKZHKKKYVFDSI-QBFSEMIESA-N -1 1 234.211 0.830 50 0 BCAAMM C[C@H]1C[C@H](C(F)F)N2NC(C(=O)[O-])=NC2=N1 ZINC000033903544 177355036 /nfs/dbraw/zinc/35/50/36/177355036.db2.gz XYHOJJYLZCLYCM-IUYQGCFVSA-N -1 1 232.190 0.072 50 0 BCAAMM O=C([O-])CCN1CCN(Cc2ccoc2)CC1 ZINC000086730423 323172263 /nfs/dbraw/zinc/17/22/63/323172263.db2.gz AUCREJZEHCNSDD-UHFFFAOYSA-N -1 1 238.287 0.872 50 0 BCAAMM CO[C@@H]1CCN(Cc2c[nH]nc2C(=O)[O-])C1 ZINC000670448902 487497983 /nfs/dbraw/zinc/49/79/83/487497983.db2.gz QDGREFLWGMHKEG-MRVPVSSYSA-N -1 1 225.248 0.329 50 0 BCAAMM CC(C)[C@@H](NC(=O)CN1CCC[C@H]1C)C(=O)[O-] ZINC000236602903 519797106 /nfs/dbraw/zinc/79/71/06/519797106.db2.gz SQXUXDRTEDMUMK-MWLCHTKSSA-N -1 1 242.319 0.696 50 0 BCAAMM COc1ccc(-n2c([O-])cc(=O)[nH]c2=O)cc1 ZINC000002819861 536658925 /nfs/dbraw/zinc/65/89/25/536658925.db2.gz QQZJAOVFTGBDSP-UHFFFAOYSA-N -1 1 234.211 0.668 50 0 BCAAMM COc1ccccc1C(=O)N(C)Cc1nn[n-]n1 ZINC000095313308 635446990 /nfs/dbraw/zinc/44/69/90/635446990.db2.gz LXPXBWJDNYROLT-UHFFFAOYSA-N -1 1 247.258 0.481 50 0 BCAAMM Cc1ccc(-n2c([O-])cc(=O)[nH]c2=O)c(C)c1 ZINC000101439965 178346555 /nfs/dbraw/zinc/34/65/55/178346555.db2.gz QUKBIXAPDHFWTH-UHFFFAOYSA-N -1 1 232.239 0.848 50 0 BCAAMM CCc1cc(=O)[n-]c(S[C@@H](C)C(=O)OC)n1 ZINC000001394661 342699765 /nfs/dbraw/zinc/69/97/65/342699765.db2.gz SPVZPGCBPHHKDK-LURJTMIESA-N -1 1 242.300 0.986 50 0 BCAAMM N[C@@H](CCC(=O)[O-])C(=O)OCc1ccccc1 ZINC000002384850 342719578 /nfs/dbraw/zinc/71/95/78/342719578.db2.gz HFZKKJHBHCZXTQ-JTQLQIEISA-N -1 1 237.255 0.922 50 0 BCAAMM O=c1cc(C[P@@](=O)([O-])O)nc2sccn21 ZINC000012407958 342851890 /nfs/dbraw/zinc/85/18/90/342851890.db2.gz FYVRWZMCVOVNDV-UHFFFAOYSA-N -1 1 246.184 0.434 50 0 BCAAMM COC(=O)CSc1nc(C)cc(=O)[n-]1 ZINC000013739146 342871146 /nfs/dbraw/zinc/87/11/46/342871146.db2.gz NDOORHZZKWHUSR-UHFFFAOYSA-N -1 1 214.246 0.343 50 0 BCAAMM Cc1cc(=O)oc2[nH]c(=S)[n-]c(=O)c12 ZINC000005687161 346903709 /nfs/dbraw/zinc/90/37/09/346903709.db2.gz KSKVORJZAARSNB-UHFFFAOYSA-N -1 1 210.214 0.847 50 0 BCAAMM N[C@@H](c1nnn[n-]1)c1cc(F)ccc1F ZINC000040396971 343401861 /nfs/dbraw/zinc/40/18/61/343401861.db2.gz ZKFFTZYMHYAPKV-SSDOTTSWSA-N -1 1 211.175 0.526 50 0 BCAAMM N[C@@H](c1nn[n-]n1)c1cc(F)ccc1F ZINC000040396971 343401864 /nfs/dbraw/zinc/40/18/64/343401864.db2.gz ZKFFTZYMHYAPKV-SSDOTTSWSA-N -1 1 211.175 0.526 50 0 BCAAMM CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O ZINC000095588079 168506334 /nfs/dbraw/zinc/50/63/34/168506334.db2.gz DDBREPKUVSBGFI-UHFFFAOYSA-N -1 1 232.239 0.700 50 0 world BCAAMM CCc1cc(=O)[n-]c(SCC(=O)NC)n1 ZINC000005154995 344980528 /nfs/dbraw/zinc/98/05/28/344980528.db2.gz MDBZNAQGISEAQR-UHFFFAOYSA-N -1 1 227.289 0.170 50 0 BCAAMM FC(F)Oc1ccc(-c2nn[n-]n2)nc1 ZINC000408493318 345376701 /nfs/dbraw/zinc/37/67/01/345376701.db2.gz AHMIIMFUWAQMMK-UHFFFAOYSA-N -1 1 213.147 0.863 50 0 BCAAMM Cc1nc2c(c(=O)[n-]1)NC(=O)[C@@H](CC(C)C)N2 ZINC000005490236 346241786 /nfs/dbraw/zinc/24/17/86/346241786.db2.gz JZJOBXMVCNVMHS-SSDOTTSWSA-N -1 1 236.275 0.857 50 0 BCAAMM Fc1ccc(-c2nnn(Cc3nn[n-]n3)n2)cc1 ZINC000006557432 346651891 /nfs/dbraw/zinc/65/18/91/346651891.db2.gz GDMPGQUKAKGMEX-UHFFFAOYSA-N -1 1 246.209 0.041 50 0 BCAAMM COc1ccc(CN=Nc2nn[n-]n2)cc1OC ZINC000015938076 350104646 /nfs/dbraw/zinc/10/46/46/350104646.db2.gz MUKQQHDEPPQVCB-UHFFFAOYSA-N -1 1 248.246 0.663 50 0 BCAAMM CCCC1(CCC)C(=O)[N-]C(=O)NC1=O ZINC000004217369 188101487 /nfs/dbraw/zinc/10/14/87/188101487.db2.gz RCOUWKSZRXJXLA-UHFFFAOYSA-N -1 1 212.249 0.939 50 0 BCAAMM CC(C)N1CCN(C)C(=O)[C@@H]1CC(=O)[O-] ZINC000042784283 188121051 /nfs/dbraw/zinc/12/10/51/188121051.db2.gz VNAZABPWHOPGNB-QMMMGPOBSA-N -1 1 214.265 0.012 50 0 BCAAMM CC(=O)Nc1cc(=O)[n-]c(NC(C)=O)n1 ZINC000009907699 188161975 /nfs/dbraw/zinc/16/19/75/188161975.db2.gz BZFGUPNWTQRLRB-UHFFFAOYSA-N -1 1 210.193 0.099 50 0 BCAAMM NC(=O)c1cc([O-])c(Br)c(O)c1 ZINC000000157221 181291277 /nfs/dbraw/zinc/29/12/77/181291277.db2.gz GCNIEGHLVCGBRA-UHFFFAOYSA-N -1 1 232.033 0.959 50 0 BCAAMM CCOCCCNC=C1SC(=S)[N-]C1=O ZINC000006350625 357999369 /nfs/dbraw/zinc/99/93/69/357999369.db2.gz CQTZMGWKXRISJX-SREVYHEPSA-N -1 1 246.357 0.992 50 0 BCAAMM CSCC[C@H]1N[C@H](C(=O)[O-])CS1 ZINC000037472115 359986487 /nfs/dbraw/zinc/98/64/87/359986487.db2.gz HNYDDPYIPQVLDL-WDSKDSINSA-N -1 1 207.320 0.855 50 0 BCAAMM O=C(COc1ccccc1)Nc1nnn[n-]1 ZINC000004278536 182002510 /nfs/dbraw/zinc/00/25/10/182002510.db2.gz UERKZKRAKIIJOK-UHFFFAOYSA-N -1 1 219.204 0.217 50 0 BCAAMM O=C(COc1ccccc1)Nc1nn[n-]n1 ZINC000004278536 182002513 /nfs/dbraw/zinc/00/25/13/182002513.db2.gz UERKZKRAKIIJOK-UHFFFAOYSA-N -1 1 219.204 0.217 50 0 BCAAMM O=C([O-])C1(NC(=O)c2[nH]nc3c2CCCC3)CC1 ZINC000097231271 182088614 /nfs/dbraw/zinc/08/86/14/182088614.db2.gz TXPKESMOEKPEGE-UHFFFAOYSA-N -1 1 249.270 0.636 50 0 BCAAMM O=C(NCC1(O)CCC1)c1ncccc1[O-] ZINC000095963462 182131181 /nfs/dbraw/zinc/13/11/81/182131181.db2.gz CYYILFNCZCRJIJ-UHFFFAOYSA-N -1 1 222.244 0.432 50 0 BCAAMM O=c1oc(-c2nn[n-]n2)nc2ccccc21 ZINC000006557779 183011179 /nfs/dbraw/zinc/01/11/79/183011179.db2.gz XYOWFTRHNGZKRF-UHFFFAOYSA-N -1 1 215.172 0.368 50 0 BCAAMM COc1nc(Br)c[n-]c1=O ZINC000087493342 383846804 /nfs/dbraw/zinc/84/68/04/383846804.db2.gz GNGCWSJPQXPILY-UHFFFAOYSA-N -1 1 205.011 0.541 50 0 BCAAMM O=C([O-])[C@H]1CC(=O)N(c2ccc3[nH]nnc3c2)C1 ZINC000067788773 383946500 /nfs/dbraw/zinc/94/65/00/383946500.db2.gz PWXFUWGUEOZMPB-LURJTMIESA-N -1 1 246.226 0.395 50 0 BCAAMM CC(=O)N[C@H](Cc1ccccc1)[P@](=O)([O-])O ZINC000002497112 383965743 /nfs/dbraw/zinc/96/57/43/383965743.db2.gz JPLWBAQNOPYJKP-JTQLQIEISA-N -1 1 243.199 0.869 50 0 BCAAMM O=C([O-])C[C@@H]1SC(N2CCCC2)=NC1=O ZINC000004200497 384044459 /nfs/dbraw/zinc/04/44/59/384044459.db2.gz KIWYWSBEVWIDJI-LURJTMIESA-N -1 1 228.273 0.555 50 0 BCAAMM CCC[C@H](C)n1c(O)cc(=O)[nH]c1=S ZINC000004205906 384045375 /nfs/dbraw/zinc/04/53/75/384045375.db2.gz DJMVYEYGMJZIDW-LURJTMIESA-N -1 1 214.290 0.808 50 0 BCAAMM CN1CC[C@H](NC(=O)c2cccc(C(=O)[O-])n2)C1 ZINC000042550096 384232341 /nfs/dbraw/zinc/23/23/41/384232341.db2.gz BUAIQHJQMRAKCB-QMMMGPOBSA-N -1 1 249.270 0.214 50 0 BCAAMM O=C([O-])[C@H]1CCN(C(=O)c2cc(C3CC3)[nH]n2)C1 ZINC000238097183 384492863 /nfs/dbraw/zinc/49/28/63/384492863.db2.gz GXSXIFKVQGBUFK-QMMMGPOBSA-N -1 1 249.270 0.834 50 0 BCAAMM O=C([O-])Cc1n[nH]c(-c2cccnc2)n1 ZINC000019702685 384534857 /nfs/dbraw/zinc/53/48/57/384534857.db2.gz HDBFWGVHIUCNPU-UHFFFAOYSA-N -1 1 204.189 0.494 50 0 BCAAMM Cc1nc(-c2ccccn2)[n-]c(=O)c1CCO ZINC000058057036 384982744 /nfs/dbraw/zinc/98/27/44/384982744.db2.gz KRLMCOWLTFQQNX-UHFFFAOYSA-N -1 1 231.255 0.675 50 0 BCAAMM O=S(=O)(Cc1ccccc1)c1nn[n-]n1 ZINC000034078242 385028101 /nfs/dbraw/zinc/02/81/01/385028101.db2.gz JKULSROEFZWDLY-UHFFFAOYSA-N -1 1 224.245 0.174 50 0 BCAAMM CCc1cc(C(=O)N2CC[C@@H](C(=O)[O-])C2)n[nH]1 ZINC000261802767 386180753 /nfs/dbraw/zinc/18/07/53/386180753.db2.gz LDJOMYRTWUWYTO-SSDOTTSWSA-N -1 1 237.259 0.519 50 0 BCAAMM O=C([O-])CCNC(=O)[C@H]1Cc2ccccc2CN1 ZINC000008519616 388405761 /nfs/dbraw/zinc/40/57/61/388405761.db2.gz JAASXBTTWVLTAF-LLVKDONJSA-N -1 1 248.282 0.292 50 0 BCAAMM O=C([O-])CN1CCN(C(=O)c2ccccc2)CC1 ZINC000002456623 388731512 /nfs/dbraw/zinc/73/15/12/388731512.db2.gz LEYDURANQZYADV-UHFFFAOYSA-N -1 1 248.282 0.529 50 0 BCAAMM CO[C@@H](C)CS(=O)(=O)[N-]c1cnn(C)c1C ZINC000193334096 388854242 /nfs/dbraw/zinc/85/42/42/388854242.db2.gz CPEBFVPGRKWGKW-ZETCQYMHSA-N -1 1 247.320 0.505 50 0 BCAAMM Cc1cccc(-n2c([O-])cc(=O)[nH]c2=O)c1 ZINC000002971146 132315173 /nfs/dbraw/zinc/31/51/73/132315173.db2.gz KBLDDZJBNOUYGS-UHFFFAOYSA-N -1 1 218.212 0.968 50 0 BCAAMM COc1cccc(-n2c([O-])cc(=O)[nH]c2=O)c1 ZINC000002976956 132315255 /nfs/dbraw/zinc/31/52/55/132315255.db2.gz HZTJQCRBOFCVHW-UHFFFAOYSA-N -1 1 234.211 0.668 50 0 BCAAMM O=C([O-])[C@@H]1CCCN(c2ncnc3[nH]cnc32)C1 ZINC000006645433 132318244 /nfs/dbraw/zinc/31/82/44/132318244.db2.gz PPKAGOAFAMLFQB-SSDOTTSWSA-N -1 1 247.258 0.654 50 0 BCAAMM O=c1[n-]c(N2CCOCC2)nc2c1CCCC2 ZINC000018101008 132324072 /nfs/dbraw/zinc/32/40/72/132324072.db2.gz CLIVREAVSUMDBB-UHFFFAOYSA-N -1 1 235.287 0.485 50 0 BCAAMM O=C([O-])CCN1CCN(c2cccnn2)CC1 ZINC000052815448 132362567 /nfs/dbraw/zinc/36/25/67/132362567.db2.gz FCOOUCMQJVYNGN-UHFFFAOYSA-N -1 1 236.275 0.073 50 0 BCAAMM CCCCn1c([O-])c(C(C)=O)c(=O)[nH]c1=O ZINC000101406325 410769282 /nfs/dbraw/zinc/76/92/82/410769282.db2.gz UIUPFGHZYSVALM-UHFFFAOYSA-N -1 1 226.232 0.245 50 0 BCAAMM CCC(=O)Nc1cc(=O)nc2[n-]cnn21 ZINC000008772759 168242251 /nfs/dbraw/zinc/24/22/51/168242251.db2.gz MRFFHYDRJAWULX-UHFFFAOYSA-N -1 1 207.193 0.178 50 0 BCAAMM CCOC(=O)CNC(=O)c1cncc([O-])c1 ZINC000002412724 170224388 /nfs/dbraw/zinc/22/43/88/170224388.db2.gz DBUVLYYXQMCZSB-UHFFFAOYSA-N -1 1 224.216 0.080 50 0 BCAAMM CCOC(=O)c1cnc(=O)[n-]c1C(=O)OCC ZINC000016939455 170301639 /nfs/dbraw/zinc/30/16/39/170301639.db2.gz KEYDXTIGCHRNQI-UHFFFAOYSA-N -1 1 240.215 0.536 50 0 BCAAMM CCc1cc(C(=O)N(C)CCCC(=O)[O-])n[nH]1 ZINC000170671212 171749097 /nfs/dbraw/zinc/74/90/97/171749097.db2.gz QPURRSXPTVEDJZ-UHFFFAOYSA-N -1 1 239.275 0.909 50 0 BCAAMM CCn1c(CNC(=O)NC2CC2)n[n-]c1=S ZINC000083836920 172144515 /nfs/dbraw/zinc/14/45/15/172144515.db2.gz VONZWWJJSOUOQJ-UHFFFAOYSA-N -1 1 241.320 0.922 50 0 BCAAMM COC(=O)C(O)=CC(=O)c1ccc([O-])cc1 ZINC000100756933 173498882 /nfs/dbraw/zinc/49/88/82/173498882.db2.gz APFYVCLXEAUNQV-UHFFFAOYSA-N -1 1 222.196 0.707 50 0 BCAAMM COc1ccccc1-c1cnnc(=NN)[n-]1 ZINC000005662193 175310087 /nfs/dbraw/zinc/31/00/87/175310087.db2.gz MOMVAWDLPRIMFO-UHFFFAOYSA-N -1 1 217.232 0.833 50 0 BCAAMM COc1ccccc1C[C@H](C(=O)[O-])c1nn[nH]n1 ZINC000072323966 175332625 /nfs/dbraw/zinc/33/26/25/175332625.db2.gz ILZMDCISPGXWAE-QMMMGPOBSA-N -1 1 248.242 0.619 50 0 BCAAMM C[C@@H](Sc1nc(N)cc(N)n1)C(=O)[O-] ZINC000000092392 176010733 /nfs/dbraw/zinc/01/07/33/176010733.db2.gz VMMSKDJWIWBHJL-GSVOUGTGSA-N -1 1 214.250 0.206 50 0 BCAAMM O=C(C=Cc1ccsc1)Nc1nnn[n-]1 ZINC000000012754 487775816 /nfs/dbraw/zinc/77/58/16/487775816.db2.gz UBGXFUBZXORYFX-OWOJBTEDSA-N -1 1 221.245 0.913 50 0 BCAAMM O=C(C=Cc1ccsc1)Nc1nn[n-]n1 ZINC000000012754 487775826 /nfs/dbraw/zinc/77/58/26/487775826.db2.gz UBGXFUBZXORYFX-OWOJBTEDSA-N -1 1 221.245 0.913 50 0 BCAAMM CCOc1cccc([N-]S(C)(=O)=O)n1 ZINC000097098400 487828466 /nfs/dbraw/zinc/82/84/66/487828466.db2.gz YDWJPXYMDPYGSE-UHFFFAOYSA-N -1 1 216.262 0.852 50 0 BCAAMM O=C([O-])CCc1nnc(-c2cccc(CO)c2)[nH]1 ZINC000534644777 323156704 /nfs/dbraw/zinc/15/67/04/323156704.db2.gz SKTHHZUHBYKYTG-UHFFFAOYSA-N -1 1 247.254 0.981 50 0 BCAAMM O=[P@@]([O-])(O)[C@@](O)(CO)c1ccccc1 ZINC000071772984 642465172 /nfs/dbraw/zinc/46/51/72/642465172.db2.gz WYQXYVADHJVOQV-QMMMGPOBSA-N -1 1 218.145 0.002 50 0 BCAAMM O=Cc1cnccc1N1CC[C@@H]1C(=O)[O-] ZINC000725345393 711664179 /nfs/dbraw/zinc/66/41/79/711664179.db2.gz NPFXKIODWLIRCI-SECBINFHSA-N -1 1 206.201 0.557 50 0 BCAAMM [NH3+][C@H](CCCCC[P@](=O)([O-])O)C(=O)[O-] ZINC000001856281 342713128 /nfs/dbraw/zinc/71/31/28/342713128.db2.gz MYDMWESTDPJANS-ZCFIWIBFSA-N -1 1 225.181 0.136 50 0 in-vivo BCAAMM C[C@H](O)C[N-]C(=O)C(Cl)(Cl)Cl ZINC000003844507 342737828 /nfs/dbraw/zinc/73/78/28/342737828.db2.gz LJYLMHGMLIIOHN-VKHMYHEASA-N -1 1 220.483 0.854 50 0 BCAAMM O=C1[N-]C(=S)NC(=O)C12CCOCC2 ZINC000005846976 342770485 /nfs/dbraw/zinc/77/04/85/342770485.db2.gz JVCSOSMLFYHRBO-UHFFFAOYSA-N -1 1 214.246 0.154 50 0 BCAAMM Fc1cccc(-c2nnn(Cc3nn[n-]n3)n2)c1 ZINC000015081695 342891610 /nfs/dbraw/zinc/89/16/10/342891610.db2.gz ZHKCYPOCAPISRJ-UHFFFAOYSA-N -1 1 246.209 0.041 50 0 BCAAMM S=C(Nc1nnn[n-]1)c1ccccn1 ZINC000016134165 342906858 /nfs/dbraw/zinc/90/68/58/342906858.db2.gz BVMHTUDJBYEYCH-UHFFFAOYSA-N -1 1 206.234 0.382 50 0 BCAAMM S=C(Nc1nn[n-]n1)c1ccccn1 ZINC000016134165 342906859 /nfs/dbraw/zinc/90/68/59/342906859.db2.gz BVMHTUDJBYEYCH-UHFFFAOYSA-N -1 1 206.234 0.382 50 0 BCAAMM NCc1nc2ccccc2n1CC(=O)[O-] ZINC000019734139 342955441 /nfs/dbraw/zinc/95/54/41/342955441.db2.gz XLBAJEVUYLSFJL-UHFFFAOYSA-N -1 1 205.217 0.580 50 0 BCAAMM Cc1ccc(F)cc1C(=O)Nc1nnn[n-]1 ZINC000072290218 343148362 /nfs/dbraw/zinc/14/83/62/343148362.db2.gz LTEJKGPOSCPKHC-UHFFFAOYSA-N -1 1 221.195 0.900 50 0 BCAAMM Cc1ccc(F)cc1C(=O)Nc1nn[n-]n1 ZINC000072290218 343148364 /nfs/dbraw/zinc/14/83/64/343148364.db2.gz LTEJKGPOSCPKHC-UHFFFAOYSA-N -1 1 221.195 0.900 50 0 BCAAMM O=C([O-])c1cnc2cc3c(cc2c1O)OCO3 ZINC000031439921 343219149 /nfs/dbraw/zinc/21/91/49/343219149.db2.gz SNHCYVGJJIKKNG-UHFFFAOYSA-N -1 1 233.179 0.955 50 0 BCAAMM Cc1ccc(C)n1CC(=O)Nc1nnn[n-]1 ZINC000253414340 178510522 /nfs/dbraw/zinc/51/05/22/178510522.db2.gz XEDRHTNZKPVECH-UHFFFAOYSA-N -1 1 220.236 0.257 50 0 BCAAMM Cc1ccc(C)n1CC(=O)Nc1nn[n-]n1 ZINC000253414340 178510527 /nfs/dbraw/zinc/51/05/27/178510527.db2.gz XEDRHTNZKPVECH-UHFFFAOYSA-N -1 1 220.236 0.257 50 0 BCAAMM O=S1(=O)NC=C([O-])c2cc(Cl)sc21 ZINC000039295977 343388386 /nfs/dbraw/zinc/38/83/86/343388386.db2.gz LZNHLQJIPKRFIH-UHFFFAOYSA-N -1 1 237.689 0.876 50 0 BCAAMM N[C@@H](Cc1ccccc1)c1n[nH]c(=O)[n-]1 ZINC000042040354 343427837 /nfs/dbraw/zinc/42/78/37/343427837.db2.gz FMQORTDBTXUHIS-QMMMGPOBSA-N -1 1 204.233 0.341 50 0 BCAAMM O=c1c2ccccc2ncn1CCc1nn[n-]n1 ZINC000095250699 345685263 /nfs/dbraw/zinc/68/52/63/345685263.db2.gz GRSGDNJFAWGPTD-UHFFFAOYSA-N -1 1 242.242 0.152 50 0 BCAAMM Cc1cccc(/C=C2/NC(=S)[N-]C2=O)n1 ZINC000000176388 179002811 /nfs/dbraw/zinc/00/28/11/179002811.db2.gz JBIFLTMIZNUJHJ-VMPITWQZSA-N -1 1 219.269 0.735 50 0 BCAAMM O=c1[n-]c(=S)c2c(n1CCCO)CCC2 ZINC000005600526 346277683 /nfs/dbraw/zinc/27/76/83/346277683.db2.gz YTXKTWFHYVYTRB-UHFFFAOYSA-N -1 1 226.301 0.777 50 0 BCAAMM Cc1cccc(OCC(=O)Nc2nnn[n-]2)c1 ZINC000003135413 179163667 /nfs/dbraw/zinc/16/36/67/179163667.db2.gz QDNXSUUQZOPXSK-UHFFFAOYSA-N -1 1 233.231 0.526 50 0 BCAAMM Cc1cccc(OCC(=O)Nc2nn[n-]n2)c1 ZINC000003135413 179163669 /nfs/dbraw/zinc/16/36/69/179163669.db2.gz QDNXSUUQZOPXSK-UHFFFAOYSA-N -1 1 233.231 0.526 50 0 BCAAMM CC(=O)OCc1cc(=O)c([O-])c(C(C)=O)o1 ZINC000038417612 348635793 /nfs/dbraw/zinc/63/57/93/348635793.db2.gz WZWILAGEVONZEV-UHFFFAOYSA-N -1 1 226.184 0.611 50 0 BCAAMM COC(=O)CSc1nc(C)c(C)c(=O)[n-]1 ZINC000005155247 349257569 /nfs/dbraw/zinc/25/75/69/349257569.db2.gz CTUHDEPMSBNYMS-UHFFFAOYSA-N -1 1 228.273 0.652 50 0 BCAAMM Cc1nc(-c2cnccn2)[n-]c(=O)c1C ZINC000037947683 179870149 /nfs/dbraw/zinc/87/01/49/179870149.db2.gz UJRFQHPLFDUJSV-UHFFFAOYSA-N -1 1 202.217 0.844 50 0 BCAAMM O=C1[N-]C(=S)NC1=Cc1ccc(O)cc1 ZINC000100217662 191062341 /nfs/dbraw/zinc/06/23/41/191062341.db2.gz DHXJMWRHVSOSTD-YVMONPNESA-N -1 1 220.253 0.737 50 0 BCAAMM COc1ccccc1C(=O)NCc1nn[n-]n1 ZINC000044929425 352502901 /nfs/dbraw/zinc/50/29/01/352502901.db2.gz REURMZWTMCVIQH-UHFFFAOYSA-N -1 1 233.231 0.138 50 0 BCAAMM CC(C)CN(CC(=O)[O-])[C@@H](C)C(=O)NC1CC1 ZINC000062742915 353149541 /nfs/dbraw/zinc/14/95/41/353149541.db2.gz RTDPLRFUTCLYMM-VIFPVBQESA-N -1 1 242.319 0.696 50 0 BCAAMM CC(C)C[C@H](N[C@H]1OCCC[C@]1(C)O)C(=O)[O-] ZINC000005481770 353507523 /nfs/dbraw/zinc/50/75/23/353507523.db2.gz UDEMKTGNWLXRHX-DLOVCJGASA-N -1 1 245.319 0.963 50 0 BCAAMM O=C([O-])c1nc(C(F)(F)F)n2c1CNCC2 ZINC000084326743 538532782 /nfs/dbraw/zinc/53/27/82/538532782.db2.gz CIHGWAYXHJUTMP-UHFFFAOYSA-N -1 1 235.165 0.703 50 0 BCAAMM C[C@@H](CNC(=O)COC(C)(C)C)c1nn[n-]n1 ZINC000153723781 367578717 /nfs/dbraw/zinc/57/87/17/367578717.db2.gz MCSVZVZGKASABO-ZETCQYMHSA-N -1 1 241.295 0.235 50 0 BCAAMM Cc1cccnc1C[C@@H](C)NC(=O)c1cnn[nH]1 ZINC000584885063 369033150 /nfs/dbraw/zinc/03/31/50/369033150.db2.gz MJUFZDYLOMWHOK-SECBINFHSA-N -1 1 245.286 0.869 50 0 BCAAMM CC(C)C(=O)Nc1cc(=O)nc2[n-]cnn21 ZINC000008772764 372892702 /nfs/dbraw/zinc/89/27/02/372892702.db2.gz CTSJTDZHLAKPTP-UHFFFAOYSA-N -1 1 221.220 0.424 50 0 BCAAMM O=C(Nc1nc2c(c(=O)[n-]1)CCCC2)C1CC1 ZINC000013142440 182398277 /nfs/dbraw/zinc/39/82/77/182398277.db2.gz NFSOIOKNJWDWBC-UHFFFAOYSA-N -1 1 233.271 0.997 50 0 BCAAMM Cc1ccc(C(O)=Cc2[nH]c([S-])nc2O)cc1 ZINC000000272985 383851678 /nfs/dbraw/zinc/85/16/78/383851678.db2.gz WFDMONCMQTVPDI-SECBINFHSA-N -1 1 248.307 0.941 50 0 BCAAMM O=C([O-])C[C@H]1C(=O)NCCN1C1CCCC1 ZINC000001236668 383891707 /nfs/dbraw/zinc/89/17/07/383891707.db2.gz KNWYOLQFIYDLLL-VIFPVBQESA-N -1 1 226.276 0.204 50 0 BCAAMM O=C(Nc1nnn[n-]1)c1cccnc1Cl ZINC000002755362 383986145 /nfs/dbraw/zinc/98/61/45/383986145.db2.gz WGJMONNTFGVXGQ-UHFFFAOYSA-N -1 1 224.611 0.500 50 0 BCAAMM O=C(Nc1nn[n-]n1)c1cccnc1Cl ZINC000002755362 383986152 /nfs/dbraw/zinc/98/61/52/383986152.db2.gz WGJMONNTFGVXGQ-UHFFFAOYSA-N -1 1 224.611 0.500 50 0 BCAAMM O=C1O[C@@H](c2c([O-])nc[nH]c2=O)c2ccccc21 ZINC000011691402 384016924 /nfs/dbraw/zinc/01/69/24/384016924.db2.gz FJHIJMAFSQKWAN-SECBINFHSA-N -1 1 244.206 0.735 50 0 BCAAMM CC(C)[C@@H](Nc1ncnc2[nH]cnc21)C(=O)[O-] ZINC000006754487 384167291 /nfs/dbraw/zinc/16/72/91/384167291.db2.gz NYRSRNGSMXWKQV-ZCFIWIBFSA-N -1 1 235.247 0.874 50 0 in-vitro BCAAMM Cc1cc(C)cc(-n2c(=O)cc([O-])[nH]c2=O)c1 ZINC000004705539 384181529 /nfs/dbraw/zinc/18/15/29/384181529.db2.gz BATWDPDAUIMYOZ-UHFFFAOYSA-N -1 1 232.239 0.848 50 0 BCAAMM Cc1cc(C)cc(-n2c([O-])cc(=O)[nH]c2=O)c1 ZINC000004705539 384181536 /nfs/dbraw/zinc/18/15/36/384181536.db2.gz BATWDPDAUIMYOZ-UHFFFAOYSA-N -1 1 232.239 0.848 50 0 BCAAMM COC(=O)c1cc(C(=O)C=O)ccc1[O-] ZINC000002524870 384218182 /nfs/dbraw/zinc/21/81/82/384218182.db2.gz MPLHCFBMCCBBKT-UHFFFAOYSA-N -1 1 208.169 0.560 50 0 BCAAMM O=C([O-])C1CCN(Cc2c[nH]cn2)CC1 ZINC000016124385 384453695 /nfs/dbraw/zinc/45/36/95/384453695.db2.gz NDFWBFYCVMEIGN-UHFFFAOYSA-N -1 1 209.249 0.706 50 0 BCAAMM COC(=O)c1c(C)nc(C2CC2)[n-]c1=O ZINC000015589952 384435316 /nfs/dbraw/zinc/43/53/16/384435316.db2.gz BKAFMCRHJVMFPU-UHFFFAOYSA-N -1 1 208.217 0.742 50 0 BCAAMM CC(=O)Nc1nn2c([n-]1)nc(C)c(C)c2=O ZINC000018221951 384502725 /nfs/dbraw/zinc/50/27/25/384502725.db2.gz BAPYTSXNIKOFJV-UHFFFAOYSA-N -1 1 221.220 0.405 50 0 BCAAMM Nc1cccc2c(=O)cc(-c3nn[n-]n3)oc12 ZINC000100049856 384612918 /nfs/dbraw/zinc/61/29/18/384612918.db2.gz GSZQAIJMONCDFZ-UHFFFAOYSA-N -1 1 229.199 0.555 50 0 in-vitro BCAAMM O=S1(=O)[N-]C[C@H](O)c2cc(Cl)sc21 ZINC000056958408 384924852 /nfs/dbraw/zinc/92/48/52/384924852.db2.gz OFJGKGNJDCLNPM-BYPYZUCNSA-N -1 1 239.705 0.727 50 0 BCAAMM CC(C)Cc1cc(C(=O)Nc2nn[n-]n2)n[nH]1 ZINC000072288580 385169624 /nfs/dbraw/zinc/16/96/24/385169624.db2.gz QLUKWTBEMZOIAZ-UHFFFAOYSA-N -1 1 235.251 0.374 50 0 BCAAMM O=C([O-])CNC(=O)c1c[nH]c2ccccc2c1=O ZINC000032627599 385175838 /nfs/dbraw/zinc/17/58/38/385175838.db2.gz BWWCXCZXHAOMCL-UHFFFAOYSA-N -1 1 246.222 0.343 50 0 BCAAMM CC(=O)c1c([O-])n(-c2ccccc2)c(=O)[nH]c1=O ZINC000100316165 385564759 /nfs/dbraw/zinc/56/47/59/385564759.db2.gz QRFZVXIQSQOFMD-VIFPVBQESA-N -1 1 246.222 0.475 50 0 BCAAMM CC(=O)c1c([O-])n(-c2ccccc2)c(=O)[nH]c1=O ZINC000100316163 385565291 /nfs/dbraw/zinc/56/52/91/385565291.db2.gz QRFZVXIQSQOFMD-SECBINFHSA-N -1 1 246.222 0.475 50 0 BCAAMM O=C(Nc1nnn[n-]1)c1ccccc1F ZINC000006557521 387202403 /nfs/dbraw/zinc/20/24/03/387202403.db2.gz BLVQGLHMGREJDP-UHFFFAOYSA-N -1 1 207.168 0.591 50 0 BCAAMM O=C(Nc1nn[n-]n1)c1ccccc1F ZINC000006557521 387202406 /nfs/dbraw/zinc/20/24/06/387202406.db2.gz BLVQGLHMGREJDP-UHFFFAOYSA-N -1 1 207.168 0.591 50 0 BCAAMM Cc1c(/C=C2\NC(=S)[N-]C2=O)cnn1C ZINC000102019294 387471074 /nfs/dbraw/zinc/47/10/74/387471074.db2.gz DGHJWVOAAIQQJJ-CLTKARDFSA-N -1 1 222.273 0.074 50 0 BCAAMM Cn1cccc(NC(=O)c2ncccc2[O-])c1=O ZINC000127067480 387476682 /nfs/dbraw/zinc/47/66/82/387476682.db2.gz PJWLLWAYGKQPMZ-UHFFFAOYSA-N -1 1 245.238 0.738 50 0 BCAAMM O=C([O-])CCN1CCN(C(=O)C2CCC2)CC1 ZINC000035687023 387479409 /nfs/dbraw/zinc/47/94/09/387479409.db2.gz DRFUVLUXGMQYAX-UHFFFAOYSA-N -1 1 240.303 0.405 50 0 BCAAMM CCN(C)S(=O)(=O)[N-]c1c(C)noc1C ZINC000076092568 388374634 /nfs/dbraw/zinc/37/46/34/388374634.db2.gz RTUROFUKXMTLQC-UHFFFAOYSA-N -1 1 233.293 0.900 50 0 BCAAMM O=C([O-])CCNC(=O)[C@@H]1Cc2ccccc2CN1 ZINC000004085079 388390591 /nfs/dbraw/zinc/39/05/91/388390591.db2.gz JAASXBTTWVLTAF-NSHDSACASA-N -1 1 248.282 0.292 50 0 BCAAMM CN1CCN(c2cncc(C(=O)[O-])c2)CC1 ZINC000008375950 132318546 /nfs/dbraw/zinc/31/85/46/132318546.db2.gz NIYIWVYNPUOIAF-UHFFFAOYSA-N -1 1 221.260 0.532 50 0 BCAAMM COc1ccccc1-n1c([O-])cc(=O)[nH]c1=O ZINC000001233271 132313942 /nfs/dbraw/zinc/31/39/42/132313942.db2.gz PEYOYDLJJVRUQB-UHFFFAOYSA-N -1 1 234.211 0.668 50 0 BCAAMM Cc1ccc([C@H](C)NC(=O)Nc2nn[n-]n2)cn1 ZINC000082039427 487562111 /nfs/dbraw/zinc/56/21/11/487562111.db2.gz HJMAYBVBETYPBZ-ZETCQYMHSA-N -1 1 247.262 0.786 50 0 BCAAMM CCOc1ccccc1CNc1c([O-])c(=O)c1=O ZINC000101568764 410776616 /nfs/dbraw/zinc/77/66/16/410776616.db2.gz LDDMTHFAHSKLRE-UHFFFAOYSA-N -1 1 247.250 0.999 50 0 BCAAMM CCC(=O)c1cnc(NC(N)=S)[n-]c1=O ZINC000001384544 168258932 /nfs/dbraw/zinc/25/89/32/168258932.db2.gz KIAXMVNISLBKNN-UHFFFAOYSA-N -1 1 226.261 0.018 50 0 BCAAMM CCOC(=O)[N-]C(=O)Nc1ncccn1 ZINC000001423635 170241312 /nfs/dbraw/zinc/24/13/12/170241312.db2.gz BSJLBLSJCAUHFO-UHFFFAOYSA-N -1 1 210.193 0.755 50 0 BCAAMM CCOC(=O)c1cnc(-c2ncccn2)[n-]c1=O ZINC000050103061 170301520 /nfs/dbraw/zinc/30/15/20/170301520.db2.gz BCZISJBETNEEGR-UHFFFAOYSA-N -1 1 246.226 0.816 50 0 BCAAMM CCOC(=O)c1sc(=NN)[n-]c1C ZINC000000194092 170310912 /nfs/dbraw/zinc/31/09/12/170310912.db2.gz AKDLXADPIMDRES-UHFFFAOYSA-N -1 1 201.251 0.914 50 0 BCAAMM CCn1c(CCC(N)=O)n[n-]c1=S ZINC000004206844 172143446 /nfs/dbraw/zinc/14/34/46/172143446.db2.gz HWGGBZTZPJQKCS-UHFFFAOYSA-N -1 1 200.267 0.378 50 0 BCAAMM CCn1cc(/C=C2/NC(=S)[N-]C2=O)cn1 ZINC000006637009 172150102 /nfs/dbraw/zinc/15/01/02/172150102.db2.gz XHWVTKNHFCIYFY-XVNBXDOJSA-N -1 1 222.273 0.248 50 0 BCAAMM CN1CCN([C@@H](CC(=O)[O-])c2cccnc2)CC1 ZINC000032918858 173092946 /nfs/dbraw/zinc/09/29/46/173092946.db2.gz OJHUTEJOJTWKOG-LBPRGKRZSA-N -1 1 249.314 0.845 50 0 BCAAMM COc1ccc(Cn2c([O-])cc(=O)[nH]c2=O)cn1 ZINC000156560504 175097091 /nfs/dbraw/zinc/09/70/91/175097091.db2.gz FVMAUQZRMTUZPJ-UHFFFAOYSA-N -1 1 249.226 0.059 50 0 BCAAMM CCc1[nH]nc([N-]S(C)(=O)=O)c1C ZINC000097103912 490317832 /nfs/dbraw/zinc/31/78/32/490317832.db2.gz KCXQETYWDFMUBM-UHFFFAOYSA-N -1 1 203.267 0.652 50 0 BCAAMM Cc1cc(CSc2nc(N)cc(=O)[n-]2)no1 ZINC000009058056 178053853 /nfs/dbraw/zinc/05/38/53/178053853.db2.gz TXMNVUTVMXUOPC-UHFFFAOYSA-N -1 1 238.272 0.941 50 0 BCAAMM O=C1CCN(S(=O)(=O)c2ccccc2)[N-]1 ZINC000001402371 342700029 /nfs/dbraw/zinc/70/00/29/342700029.db2.gz SFRUXVFIUOZPQP-UHFFFAOYSA-N -1 1 226.257 0.112 50 0 BCAAMM O=C([O-])c1cnc2cc3c(cc2c1O)OCCO3 ZINC000004135714 342743198 /nfs/dbraw/zinc/74/31/98/342743198.db2.gz MHIFATZXRQSTSN-UHFFFAOYSA-N -1 1 247.206 0.998 50 0 BCAAMM O=C([O-])c1ccc(C(=O)N2CCNCC2)cc1 ZINC000002456224 342721027 /nfs/dbraw/zinc/72/10/27/342721027.db2.gz MHDUGMOWFSOPJS-UHFFFAOYSA-N -1 1 234.255 0.430 50 0 BCAAMM CC(C)(C)OC(=O)N1CCN[C@H](CC(=O)[O-])C1 ZINC000002585632 342726024 /nfs/dbraw/zinc/72/60/24/342726024.db2.gz JTCVUIFTKFUZNA-MRVPVSSYSA-N -1 1 244.291 0.670 50 0 BCAAMM Cn1c(=O)c2ccc(C(=O)[O-])cc2[nH]c1=S ZINC000006648638 342780250 /nfs/dbraw/zinc/78/02/50/342780250.db2.gz CCTYTROLVDLRGA-UHFFFAOYSA-N -1 1 236.252 0.920 50 0 BCAAMM CCc1c(C)nc(-n2nc(C)cc2N)[n-]c1=O ZINC000026421833 343104865 /nfs/dbraw/zinc/10/48/65/343104865.db2.gz GXTMLICPZIBRLR-UHFFFAOYSA-N -1 1 233.275 0.717 50 0 BCAAMM CN(C)c1nc(=O)n(C2CCCCC2)c(=O)[n-]1 ZINC000034078101 343264103 /nfs/dbraw/zinc/26/41/03/343264103.db2.gz BBLKFSDBINRKHI-UHFFFAOYSA-N -1 1 238.291 0.503 50 0 BCAAMM CCC1(CC)C(=O)[N-]C(=S)N(C)C1=O ZINC000001456301 168453798 /nfs/dbraw/zinc/45/37/98/168453798.db2.gz DDGRZXJIANCRAC-UHFFFAOYSA-N -1 1 214.290 0.666 50 0 BCAAMM CC(C)(C)OC(=O)[C@@](C)(N)CC(=O)[O-] ZINC000221950752 349863276 /nfs/dbraw/zinc/86/32/76/349863276.db2.gz ISAJDHRPRMIXCX-VIFPVBQESA-N -1 1 203.238 0.520 50 0 BCAAMM Cc1nc([C@@H](C)NC(=O)CCCC(=O)[O-])n[nH]1 ZINC000392322067 323172718 /nfs/dbraw/zinc/17/27/18/323172718.db2.gz OUBYVARAZNTQJY-ZCFIWIBFSA-N -1 1 240.263 0.545 50 0 BCAAMM FC(F)(F)[C@@]1(c2nn[n-]n2)CCCN1 ZINC000210520685 349188377 /nfs/dbraw/zinc/18/83/77/349188377.db2.gz MRPRLHPJZBVJJP-YFKPBYRVSA-N -1 1 207.159 0.341 50 0 BCAAMM Nc1ccc(-c2cc(=O)n(CCO)[n-]2)cc1 ZINC000012346517 350131249 /nfs/dbraw/zinc/13/12/49/350131249.db2.gz DRYFQFYHGABZOR-UHFFFAOYSA-N -1 1 219.244 0.830 50 0 BCAAMM Cc1nc2oc(=O)c3nnsc3c2c(=O)[n-]1 ZINC000001416786 180116363 /nfs/dbraw/zinc/11/63/63/180116363.db2.gz YBMZDOBUSTXJHD-UHFFFAOYSA-N -1 1 236.212 0.189 50 0 BCAAMM O=C1[N-]C(=O)[C@H](Cc2ccncc2)S1 ZINC000001386519 350392805 /nfs/dbraw/zinc/39/28/05/350392805.db2.gz MCYIVMBYMWUAHM-ZETCQYMHSA-N -1 1 208.242 0.976 50 0 BCAAMM CCc1c(C)nc(SCC(=O)NC)[n-]c1=O ZINC000005877121 351282317 /nfs/dbraw/zinc/28/23/17/351282317.db2.gz WTLZJHUOAULXMW-UHFFFAOYSA-N -1 1 241.316 0.479 50 0 BCAAMM Cc1cc(N)n(-c2nc(C)cc(=O)[n-]2)n1 ZINC000022699180 188109486 /nfs/dbraw/zinc/10/94/86/188109486.db2.gz JFLSJNRYOJXQKN-UHFFFAOYSA-N -1 1 205.221 0.155 50 0 BCAAMM CC(C)C[C@H](N[C@@H]1OCCC[C@]1(C)O)C(=O)[O-] ZINC000005481771 188157565 /nfs/dbraw/zinc/15/75/65/188157565.db2.gz UDEMKTGNWLXRHX-WCQGTBRESA-N -1 1 245.319 0.963 50 0 BCAAMM CC(=O)Oc1ccccc1C(=O)Nc1nnn[n-]1 ZINC000005458806 188157694 /nfs/dbraw/zinc/15/76/94/188157694.db2.gz MFFITESZHBDNGZ-UHFFFAOYSA-N -1 1 247.214 0.377 50 0 BCAAMM CC(=O)Oc1ccccc1C(=O)Nc1nn[n-]n1 ZINC000005458806 188157695 /nfs/dbraw/zinc/15/76/95/188157695.db2.gz MFFITESZHBDNGZ-UHFFFAOYSA-N -1 1 247.214 0.377 50 0 BCAAMM NC(=O)CCn1c(C2CC2)n[n-]c1=S ZINC000014113223 181227508 /nfs/dbraw/zinc/22/75/08/181227508.db2.gz TZHGRYBRBNYHBS-UHFFFAOYSA-N -1 1 212.278 0.693 50 0 BCAAMM NC(=O)CCc1n[n-]c(=S)n1C1CC1 ZINC000014113220 181228378 /nfs/dbraw/zinc/22/83/78/181228378.db2.gz SAHSVENQWDFWHF-UHFFFAOYSA-N -1 1 212.278 0.693 50 0 BCAAMM C[C@@H](C[P@](=O)([O-])CCC[NH3+])C(=O)[O-] ZINC000002160932 363498189 /nfs/dbraw/zinc/49/81/89/363498189.db2.gz CLUHZMHQMZAFDH-LURJTMIESA-N -1 1 209.182 0.326 50 0 BCAAMM CCCc1cc(=O)[n-]c(S[C@H](C)C(N)=O)n1 ZINC000016049384 356730979 /nfs/dbraw/zinc/73/09/79/356730979.db2.gz BAENLGKRPFCBDO-ZCFIWIBFSA-N -1 1 241.316 0.688 50 0 BCAAMM COCc1nnc([N-]C(=O)c2nc[nH]n2)s1 ZINC000006905666 361127179 /nfs/dbraw/zinc/12/71/79/361127179.db2.gz NCVZETWSEBOTTE-UHFFFAOYSA-N -1 1 240.248 0.055 50 0 BCAAMM Nc1nc([O-])c(CC(=O)Nc2ccccc2)s1 ZINC000004181050 181337938 /nfs/dbraw/zinc/33/79/38/181337938.db2.gz JBEJYILWRIYXME-MRVPVSSYSA-N -1 1 249.295 0.972 50 0 BCAAMM Nc1[nH][nH]c(=O)c1N=Nc1cccc(C(=O)[O-])c1 ZINC000252589142 363911755 /nfs/dbraw/zinc/91/17/55/363911755.db2.gz AHIJKFQHHHGDBR-SSDOTTSWSA-N -1 1 247.214 0.239 50 0 BCAAMM CCCCn1c([O-])c(C(C)=O)c(=O)[nH]c1=O ZINC000009190222 169032021 /nfs/dbraw/zinc/03/20/21/169032021.db2.gz CZEWQXISHHODIJ-UHFFFAOYSA-N -1 1 226.232 0.245 50 0 BCAAMM CC(=O)[N-]C(=O)c1cnn(-c2ccccc2)c1N ZINC000000170839 383837983 /nfs/dbraw/zinc/83/79/83/383837983.db2.gz PAWHJYQBQDUOFV-UHFFFAOYSA-N -1 1 244.254 0.731 50 0 BCAAMM Nc1ncnc2[nH]c(SCCC(=O)[O-])nc21 ZINC000000281814 383850355 /nfs/dbraw/zinc/85/03/55/383850355.db2.gz NCFCRBQEUIJUNG-UHFFFAOYSA-N -1 1 239.260 0.502 50 0 BCAAMM Nn1c(Cn2nnc3ccccc32)n[n-]c1=S ZINC000002355145 383959269 /nfs/dbraw/zinc/95/92/69/383959269.db2.gz HFQSAQYYNLUEKH-UHFFFAOYSA-N -1 1 247.287 0.447 50 0 BCAAMM CC(C)[C@@H](NC(=O)C(F)(F)F)C(=O)[O-] ZINC000005733390 384127839 /nfs/dbraw/zinc/12/78/39/384127839.db2.gz XZNJCFYYNFONPC-SCSAIBSYSA-N -1 1 213.155 0.774 50 0 BCAAMM O=C(Nc1nn[n-]n1)NC1CCCCC1 ZINC000002737895 384181951 /nfs/dbraw/zinc/18/19/51/384181951.db2.gz MLIHMDNAHGBYMA-UHFFFAOYSA-N -1 1 210.241 0.654 50 0 BCAAMM COc1ccccc1C[C@@H](C(=O)[O-])c1nn[nH]n1 ZINC000072323967 384207318 /nfs/dbraw/zinc/20/73/18/384207318.db2.gz ILZMDCISPGXWAE-MRVPVSSYSA-N -1 1 248.242 0.619 50 0 BCAAMM O=Cc1ccc(/C=C2\NC(=S)[N-]C2=O)cc1 ZINC000002897436 384191190 /nfs/dbraw/zinc/19/11/90/384191190.db2.gz HNODPNOYBRLDLH-UITAMQMPSA-N -1 1 232.264 0.844 50 0 BCAAMM c1ccc2[nH]c(Cc3nn[n-]n3)nc2c1 ZINC000000039809 384272532 /nfs/dbraw/zinc/27/25/32/384272532.db2.gz LUKGJSVGTMPFCN-UHFFFAOYSA-N -1 1 200.205 0.667 50 0 BCAAMM C[C@@H](Nc1nc(Cl)nc2[nH]cnc21)C(=O)[O-] ZINC000095477801 384377581 /nfs/dbraw/zinc/37/75/81/384377581.db2.gz DWGGJGZHAMQODD-GSVOUGTGSA-N -1 1 241.638 0.891 50 0 BCAAMM C[C@H](Nc1nc(Cl)nc2[nH]cnc21)C(=O)[O-] ZINC000095477800 384377786 /nfs/dbraw/zinc/37/77/86/384377786.db2.gz DWGGJGZHAMQODD-VKHMYHEASA-N -1 1 241.638 0.891 50 0 BCAAMM Nn1c(=O)c(-c2ccccc2)n[n-]c1=S ZINC000100159845 384620961 /nfs/dbraw/zinc/62/09/61/384620961.db2.gz URPPDVOLORWAAP-UHFFFAOYSA-N -1 1 220.257 0.308 50 0 BCAAMM Cc1cccc(NC(=O)Cc2nn[n-]n2)c1 ZINC000095213775 385850288 /nfs/dbraw/zinc/85/02/88/385850288.db2.gz YVLBVWACJMMCMV-UHFFFAOYSA-N -1 1 217.232 0.689 50 0 BCAAMM O=C(Cc1nn[n-]n1)NC1CCCCC1 ZINC000095126503 385850587 /nfs/dbraw/zinc/85/05/87/385850587.db2.gz JMMXAVSDIALKJO-UHFFFAOYSA-N -1 1 209.253 0.191 50 0 BCAAMM CO[C@@H](C)C(=O)Nc1n[n-]c(C(F)(F)F)n1 ZINC000057307436 388356592 /nfs/dbraw/zinc/35/65/92/388356592.db2.gz YFSCHUAFYIIYQG-VKHMYHEASA-N -1 1 238.169 0.797 50 0 BCAAMM O=C([O-])C1CCN(c2ncnc3[nH]cnc32)CC1 ZINC000006664759 132318237 /nfs/dbraw/zinc/31/82/37/132318237.db2.gz WSSRJDISLPBFJN-UHFFFAOYSA-N -1 1 247.258 0.654 50 0 BCAAMM CC1=C(c2nn[n-]n2)C(=O)OC12CCCC2 ZINC000033821640 168089807 /nfs/dbraw/zinc/08/98/07/168089807.db2.gz YDUHDFUNNRKUFK-UHFFFAOYSA-N -1 1 220.232 0.843 50 0 BCAAMM CCOC(=O)c1ccc(OCc2nn[n-]n2)cc1 ZINC000008575992 170297314 /nfs/dbraw/zinc/29/73/14/170297314.db2.gz JRLVNFQIQAEJLW-UHFFFAOYSA-N -1 1 248.242 0.955 50 0 BCAAMM CCOC(=O)c1cn2[n-]c(=O)cc2nc1C ZINC000000049632 170301069 /nfs/dbraw/zinc/30/10/69/170301069.db2.gz ZUAAVNLKGAEZDG-UHFFFAOYSA-N -1 1 221.216 0.508 50 0 BCAAMM CCO[N-]C(=O)[C@@H]1CC(=O)N(CC(C)C)C1 ZINC000044910955 170466575 /nfs/dbraw/zinc/46/65/75/170466575.db2.gz UFKYAODCOIPBQO-SECBINFHSA-N -1 1 228.292 0.559 50 0 BCAAMM CCc1nnc(SCCC(=O)[O-])[nH]1 ZINC000004472985 172062845 /nfs/dbraw/zinc/06/28/45/172062845.db2.gz YNHCZOBJXKQIQD-UHFFFAOYSA-N -1 1 201.251 0.934 50 0 BCAAMM CCc1n[nH]c(SCCC(=O)[O-])n1 ZINC000004472985 172062847 /nfs/dbraw/zinc/06/28/47/172062847.db2.gz YNHCZOBJXKQIQD-UHFFFAOYSA-N -1 1 201.251 0.934 50 0 BCAAMM COc1ccc(C[C@@H](C(=O)[O-])c2nn[nH]n2)cc1 ZINC000040457353 175114989 /nfs/dbraw/zinc/11/49/89/175114989.db2.gz ULMLGYABOLVNPX-SECBINFHSA-N -1 1 248.242 0.619 50 0 BCAAMM COc1cccc(N2Cc3nc(=O)[n-]n3C2=O)c1 ZINC000015085564 175275703 /nfs/dbraw/zinc/27/57/03/175275703.db2.gz GAIOBRLCSZONHX-UHFFFAOYSA-N -1 1 246.226 0.568 50 0 BCAAMM COc1cccc(OCc2nn[n-]n2)c1 ZINC000013119481 175284245 /nfs/dbraw/zinc/28/42/45/175284245.db2.gz QGUFXBCIOXWFTB-UHFFFAOYSA-N -1 1 206.205 0.787 50 0 BCAAMM C[C@@H](Sc1nc2c(ncnc2N)[nH]1)C(=O)[O-] ZINC000000203088 176010439 /nfs/dbraw/zinc/01/04/39/176010439.db2.gz UJWQVAHCSWZSHX-GSVOUGTGSA-N -1 1 239.260 0.500 50 0 BCAAMM C[C@H]1CN(C(=O)c2cncc([O-])c2)CC(=O)N1C ZINC000282351578 177230804 /nfs/dbraw/zinc/23/08/04/177230804.db2.gz YDPDKRVFXHQXFM-QMMMGPOBSA-N -1 1 249.270 0.090 50 0 BCAAMM Nc1cc(-c2nnn[n-]2)nc2ccccc12 ZINC000095250809 641598641 /nfs/dbraw/zinc/59/86/41/641598641.db2.gz GQEQGGWMUDXINS-UHFFFAOYSA-N -1 1 212.216 0.997 50 0 BCAAMM Nc1cc(-c2nn[n-]n2)nc2ccccc12 ZINC000095250809 641598646 /nfs/dbraw/zinc/59/86/46/641598646.db2.gz GQEQGGWMUDXINS-UHFFFAOYSA-N -1 1 212.216 0.997 50 0 BCAAMM