smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCc1nsc([N-]C(=O)c2ccoc2)n1 ZINC000097372283 322987688 /nfs/dbraw/zinc/98/76/88/322987688.db2.gz WAXPIFNPWWXFJP-UHFFFAOYSA-N -1 3 239.256 1.530 50 0 BDAAHM Cc1cc(=O)[n-]c(CN2C[C@@H](C)C[C@H](C)C2)n1 ZINC000008764064 178202389 /nfs/dbraw/zinc/20/23/89/178202389.db2.gz LGGCXDXBASLRDT-UWVGGRQHSA-N -1 3 235.331 1.969 50 0 BDAAHM Cc1cc2c([n-]c(-c3ccncn3)nc2=O)s1 ZINC000225566486 178277307 /nfs/dbraw/zinc/27/73/07/178277307.db2.gz APJVCPLORGRQIS-UHFFFAOYSA-N -1 3 244.279 1.750 50 0 BDAAHM Nc1cc(C(=O)c2ccc(O)c(N)c2)ccc1[O-] ZINC000000240999 342681134 /nfs/dbraw/zinc/68/11/34/342681134.db2.gz AEWGGPYHSLODJJ-UHFFFAOYSA-N -1 3 244.250 1.493 50 0 BDAAHM Cc1[nH]c(=O)[n-]c(=O)c1COCc1ccccc1 ZINC000002572563 342725058 /nfs/dbraw/zinc/72/50/58/342725058.db2.gz WOHVAVCCVBQDMC-UHFFFAOYSA-N -1 3 246.266 1.088 50 0 BDAAHM [O-]c1csc(Nc2ccc(F)cc2)n1 ZINC000012399156 342851366 /nfs/dbraw/zinc/85/13/66/342851366.db2.gz ABBIJUYBGHHPFV-UHFFFAOYSA-N -1 3 210.233 1.867 50 0 BDAAHM CCOc1cc(CO)cc(Cl)c1[O-] ZINC000000475955 343269959 /nfs/dbraw/zinc/26/99/59/343269959.db2.gz ZOHNVNLOASVXNO-UHFFFAOYSA-N -1 3 202.637 1.937 50 0 BDAAHM CC(C)Cc1ccc([C@]2(C)NC(=O)[N-]C2=O)cc1 ZINC000022163172 187255087 /nfs/dbraw/zinc/25/50/87/187255087.db2.gz NUIRIHYFBOQYKA-AWEZNQCLSA-N -1 3 246.310 1.940 50 0 BDAAHM C[C@@H](CN1CCc2ccccc2C1)C(=O)[O-] ZINC000035759448 343303830 /nfs/dbraw/zinc/30/38/30/343303830.db2.gz FBFXKPZBHPXTBD-JTQLQIEISA-N -1 3 219.284 1.765 50 0 BDAAHM Cc1cc(=O)[n-]c(C2(N)CCCCC2)n1 ZINC000068577014 187275183 /nfs/dbraw/zinc/27/51/83/187275183.db2.gz JVTCPBJGNNVLCI-UHFFFAOYSA-N -1 3 207.277 1.196 50 0 BDAAHM CC(C)(C)c1cc(=O)[n-]c(C2(N)CCCC2)n1 ZINC000071398221 187275505 /nfs/dbraw/zinc/27/55/05/187275505.db2.gz LTOFXYATIKLNBT-UHFFFAOYSA-N -1 3 235.331 1.795 50 0 BDAAHM C[C@H]([N-]S(=O)(=O)C1(C)CC1)C(C)(F)F ZINC000334806620 343909519 /nfs/dbraw/zinc/90/95/19/343909519.db2.gz XNDROQBXMNXAOI-LURJTMIESA-N -1 3 227.276 1.502 50 0 BDAAHM [O-]c1ccc(Br)c(CO)c1 ZINC000089064983 344244099 /nfs/dbraw/zinc/24/40/99/344244099.db2.gz AEMFITZCDVUFNN-UHFFFAOYSA-N -1 3 203.035 1.647 50 0 BDAAHM O=c1cc(Nc2cccc(Cl)c2)[nH]c(=O)[n-]1 ZINC000000169551 344588071 /nfs/dbraw/zinc/58/80/71/344588071.db2.gz VQANRUQCNDDHCV-UHFFFAOYSA-N -1 3 237.646 1.460 50 0 BDAAHM Cc1ccc(Nc2cnnc(=O)[n-]2)cc1C ZINC000011991491 345103425 /nfs/dbraw/zinc/10/34/25/345103425.db2.gz OCVGPPAEBOJOTG-UHFFFAOYSA-N -1 3 216.244 1.525 50 0 BDAAHM O=C1OCCCN1c1ccccc1-c1nnn[n-]1 ZINC000408494379 345377110 /nfs/dbraw/zinc/37/71/10/345377110.db2.gz JKZRHIZFSAKJJJ-UHFFFAOYSA-N -1 3 245.242 1.213 50 0 BDAAHM O=C1OCCCN1c1ccccc1-c1nn[n-]n1 ZINC000408494379 345377111 /nfs/dbraw/zinc/37/71/11/345377111.db2.gz JKZRHIZFSAKJJJ-UHFFFAOYSA-N -1 3 245.242 1.213 50 0 BDAAHM O=c1[n-]c(=O)n(Cc2ccccc2)cc1Cl ZINC000000439504 345737500 /nfs/dbraw/zinc/73/75/00/345737500.db2.gz AEQYCKQZBJGEAO-UHFFFAOYSA-N -1 3 236.658 1.238 50 0 BDAAHM CCCc1[n-]c(=O)nc2cc(OC)ccc21 ZINC000006693661 346653597 /nfs/dbraw/zinc/65/35/97/346653597.db2.gz DUZDQCDWQXPZMJ-UHFFFAOYSA-N -1 3 218.256 1.884 50 0 BDAAHM Cc1cccc(OC[C@H]2C[N-]C(=S)O2)c1 ZINC000071774107 179172404 /nfs/dbraw/zinc/17/24/04/179172404.db2.gz YPODGVZSKAOUTQ-SNVBAGLBSA-N -1 3 223.297 1.647 50 0 BDAAHM Cc1cccc2c1[n-]cc(C(N)=O)c2=O ZINC000161748271 179211529 /nfs/dbraw/zinc/21/15/29/179211529.db2.gz UJHKGFQOJCAWOD-UHFFFAOYSA-N -1 3 202.213 1.348 50 0 BDAAHM CC(C)[C@H](C(=O)Nc1ccncc1[O-])N(C)C ZINC000195557078 347641264 /nfs/dbraw/zinc/64/12/64/347641264.db2.gz HQADLSLUZSXRKW-LLVKDONJSA-N -1 3 237.303 1.312 50 0 BDAAHM Cc1cccnc1NC(=O)c1cc(=O)[n-]cn1 ZINC000239808073 179393845 /nfs/dbraw/zinc/39/38/45/179393845.db2.gz KFYMTQQWJDVAPC-UHFFFAOYSA-N -1 3 230.227 1.138 50 0 BDAAHM O=C(Nc1ccc([O-])cc1F)[C@@H]1CCOC1 ZINC000082879329 348917761 /nfs/dbraw/zinc/91/77/61/348917761.db2.gz OFPLWQOKEPGGFL-SSDOTTSWSA-N -1 3 225.219 1.506 50 0 BDAAHM Cc1nc2c([n-]1)c1ccccc1oc2=O ZINC000000258882 180058846 /nfs/dbraw/zinc/05/88/46/180058846.db2.gz SMPDKNJAAIMIMT-UHFFFAOYSA-N -1 3 200.197 1.978 50 0 BDAAHM Cc1ncc(CO)c(/C=C/Br)c1[O-] ZINC000169337838 180160316 /nfs/dbraw/zinc/16/03/16/180160316.db2.gz MBPSYOBSKMDRRZ-NSCUHMNNSA-N -1 3 244.088 1.954 50 0 BDAAHM CO[N-]C(=O)CCOc1cc(C)cc(C)c1 ZINC000045056101 352559644 /nfs/dbraw/zinc/55/96/44/352559644.db2.gz CMAGMUTYNTYZGO-UHFFFAOYSA-N -1 3 223.272 1.750 50 0 BDAAHM C[C@@H]1CCO[C@@H]1C(=O)Nc1cc([O-])cc(F)c1 ZINC000095979231 538612079 /nfs/dbraw/zinc/61/20/79/538612079.db2.gz NKBXWWFLZJQBHE-HQJQHLMTSA-N -1 3 239.246 1.895 50 0 BDAAHM NCC(=O)[N-]C(=O)c1ccc(Cl)c(Cl)c1 ZINC000000395837 181349439 /nfs/dbraw/zinc/34/94/39/181349439.db2.gz GCEAYBXYMPCUKR-UHFFFAOYSA-N -1 3 247.081 1.209 50 0 BDAAHM CCCCOc1ccc([C@H]2NC(=O)[N-]C2=O)cc1 ZINC000002255747 368142963 /nfs/dbraw/zinc/14/29/63/368142963.db2.gz IQZUZFGWGILMKC-LLVKDONJSA-N -1 3 248.282 1.746 50 0 BDAAHM O=C([N-]C1=NCCS1)c1c(F)cccc1F ZINC000004749504 182093540 /nfs/dbraw/zinc/09/35/40/182093540.db2.gz WPGZVYNYSZXJKT-UHFFFAOYSA-N -1 3 242.250 1.797 50 0 BDAAHM O=C(NCC1(c2ccccc2)CC1)c1c[n-]nn1 ZINC000048890196 182132459 /nfs/dbraw/zinc/13/24/59/182132459.db2.gz JQDAGVJXMBUZKQ-UHFFFAOYSA-N -1 3 242.282 1.266 50 0 BDAAHM O=C(NCC1(c2ccccc2)CC1)c1cnn[n-]1 ZINC000048890196 182132461 /nfs/dbraw/zinc/13/24/61/182132461.db2.gz JQDAGVJXMBUZKQ-UHFFFAOYSA-N -1 3 242.282 1.266 50 0 BDAAHM O=C(NCC1(c2ccccc2)CC1)c1cn[n-]n1 ZINC000048890196 182132463 /nfs/dbraw/zinc/13/24/63/182132463.db2.gz JQDAGVJXMBUZKQ-UHFFFAOYSA-N -1 3 242.282 1.266 50 0 BDAAHM O=c1[nH]c(=S)[n-]nc1-c1cccs1 ZINC000018046496 183253147 /nfs/dbraw/zinc/25/31/47/183253147.db2.gz YDOAVONEZJKTNW-UHFFFAOYSA-N -1 3 211.271 1.968 50 0 BDAAHM CN[C@@H](C(=O)[O-])c1cc(F)ccc1F ZINC000037180375 383955055 /nfs/dbraw/zinc/95/50/55/383955055.db2.gz CKSBJYFSKSPAMJ-MRVPVSSYSA-N -1 3 201.172 1.310 50 0 biogenic BDAAHM C=Cc1cccnc1S(=O)(=O)[N-]C(C)(C)C ZINC000071766298 384000687 /nfs/dbraw/zinc/00/06/87/384000687.db2.gz LCJFPONGQLTGCD-UHFFFAOYSA-N -1 3 240.328 1.801 50 0 BDAAHM CCn1ncnc1[C@@H](C)[N-]c1nnc(C2CC2)o1 ZINC000095382257 384370778 /nfs/dbraw/zinc/37/07/78/384370778.db2.gz MBDDWNRMDXEAGF-SSDOTTSWSA-N -1 3 248.290 1.732 50 0 BDAAHM COC(=O)c1c[n-]c([C@@H](N)c2ccccc2)n1 ZINC000218777706 384780918 /nfs/dbraw/zinc/78/09/18/384780918.db2.gz LKALLKVSFRFVEP-JTQLQIEISA-N -1 3 231.255 1.244 50 0 BDAAHM O=Cc1c(O)ccc([O-])c1Br ZINC000034605825 385288155 /nfs/dbraw/zinc/28/81/55/385288155.db2.gz QYNSPAPDKFXPMC-UHFFFAOYSA-N -1 3 217.018 1.673 50 0 BDAAHM O=Cc1c([O-])ccc(O)c1Br ZINC000034605825 385288157 /nfs/dbraw/zinc/28/81/57/385288157.db2.gz QYNSPAPDKFXPMC-UHFFFAOYSA-N -1 3 217.018 1.673 50 0 BDAAHM O=c1[n-]c(=O)c(SCc2ccccc2)c[nH]1 ZINC000071774012 385876518 /nfs/dbraw/zinc/87/65/18/385876518.db2.gz PXWJSJIDJYAYRB-UHFFFAOYSA-N -1 3 234.280 1.356 50 0 BDAAHM CC(=O)C(Sc1nc(C)cc(C)n1)=C(C)[O-] ZINC000103408528 387407613 /nfs/dbraw/zinc/40/76/13/387407613.db2.gz KMQRIFGDLNMBJJ-UHFFFAOYSA-N -1 3 238.312 1.732 50 0 BDAAHM Cc1ccc([O-])c(CN[C@@H](C)Cn2cccn2)n1 ZINC000069351383 388414918 /nfs/dbraw/zinc/41/49/18/388414918.db2.gz UOVKMMSFNCXCAL-NSHDSACASA-N -1 3 246.314 1.470 50 0 BDAAHM CCCc1cc(=O)[n-]c([C@@](C)(N)CC)n1 ZINC000070039503 388432049 /nfs/dbraw/zinc/43/20/49/388432049.db2.gz QAQAYROSXZVDCQ-NSHDSACASA-N -1 3 209.293 1.306 50 0 BDAAHM CCOCCS[C@H](C)c1nc(C)cc(=O)[n-]1 ZINC000095970934 388798344 /nfs/dbraw/zinc/79/83/44/388798344.db2.gz ZFNKFWDAOOJBST-SECBINFHSA-N -1 3 242.344 1.909 50 0 BDAAHM Cc1ccc2c(c1)CN(CC(=O)[O-])C[C@H](C)O2 ZINC000299800580 135207115 /nfs/dbraw/zinc/20/71/15/135207115.db2.gz HNCGXMMQJARGAE-JTQLQIEISA-N -1 3 235.283 1.663 50 0 BDAAHM CCOC(=O)C1=C([O-])C(=O)N(c2ccccc2)C1 ZINC000025970227 170191346 /nfs/dbraw/zinc/19/13/46/170191346.db2.gz GQWLFHZHHVTAOT-UHFFFAOYSA-N -1 3 247.250 1.408 50 0 BDAAHM CCOC(=O)CN(C)C(=O)c1ccccc1[O-] ZINC000049607795 170214014 /nfs/dbraw/zinc/21/40/14/170214014.db2.gz QUXLTWHNGBZCMI-UHFFFAOYSA-N -1 3 237.255 1.027 50 0 BDAAHM CCOC(=O)c1cc(-c2ccco2)n[n-]1 ZINC000004200675 170290400 /nfs/dbraw/zinc/29/04/00/170290400.db2.gz GSVBXAZEQDJUOY-UHFFFAOYSA-N -1 3 206.201 1.846 50 0 BDAAHM CCOC(=O)c1cc(-c2ccco2)[n-]n1 ZINC000004200675 170290401 /nfs/dbraw/zinc/29/04/01/170290401.db2.gz GSVBXAZEQDJUOY-UHFFFAOYSA-N -1 3 206.201 1.846 50 0 BDAAHM COCC(=O)Nc1cc(C(F)(F)F)ccc1[O-] ZINC000078992640 174058235 /nfs/dbraw/zinc/05/82/35/174058235.db2.gz HIWFJTOCKIKJAA-UHFFFAOYSA-N -1 3 249.188 1.996 50 0 BDAAHM COc1ccc(Cl)cc1[C@H](N)CC(=O)[O-] ZINC000002582513 175122987 /nfs/dbraw/zinc/12/29/87/175122987.db2.gz XOBOFUKYBZFSQZ-MRVPVSSYSA-N -1 3 229.663 1.823 50 0 BDAAHM COc1cccc(OC[C@@H]2C[N-]C(=S)O2)c1 ZINC000071774124 175284437 /nfs/dbraw/zinc/28/44/37/175284437.db2.gz FKYQGYLHWPUBJK-JTQLQIEISA-N -1 3 239.296 1.347 50 0 BDAAHM COc1ccccc1CN[C@@H](C)C(=O)[O-] ZINC000035388456 175329966 /nfs/dbraw/zinc/32/99/66/175329966.db2.gz ADQKZNUUYYDVEN-QMMMGPOBSA-N -1 3 209.245 1.258 50 0 BDAAHM COc1ccccc1Nc1nc([O-])cs1 ZINC000002776282 175336551 /nfs/dbraw/zinc/33/65/51/175336551.db2.gz YIMLMMVCNBVYSR-UHFFFAOYSA-N -1 3 222.269 1.737 50 0 BDAAHM C[C@@H]1CCC[C@H]1NC(=O)c1ccc2n[n-]nc2c1 ZINC000084691766 176149595 /nfs/dbraw/zinc/14/95/95/176149595.db2.gz SFBXJNAMANYWNR-PSASIEDQSA-N -1 3 244.298 1.876 50 0 BDAAHM O=c1[n-]ncc2c1cnn2-c1ccccc1 ZINC000299805659 487802998 /nfs/dbraw/zinc/80/29/98/487802998.db2.gz ZSDCDEDITAIPBR-UHFFFAOYSA-N -1 3 212.212 1.109 50 0 BDAAHM O=C([O-])[C@H]1[C@@H]2CN(C/C=C/c3ccccc3)C[C@@H]21 ZINC000534656876 323157957 /nfs/dbraw/zinc/15/79/57/323157957.db2.gz KRKXFRMURGQTBM-FFYXAOPGSA-N -1 3 243.306 1.962 50 0 BDAAHM O=c1c(-c2ccccc2)c([O-])nc2ccccn21 ZINC000003086175 537960881 /nfs/dbraw/zinc/96/08/81/537960881.db2.gz SAGNZOWBDHLCJD-LBPRGKRZSA-N -1 3 238.246 1.621 50 0 BDAAHM CCCNS(=O)(=O)C=C([O-])c1ccccc1 ZINC000725376301 711664741 /nfs/dbraw/zinc/66/47/41/711664741.db2.gz UNDUVJYAVZWTKT-UHFFFAOYSA-N -1 3 241.312 1.199 50 0 BDAAHM CC1(C)OC(=O)C[C@H]1C(=O)Nc1ccccc1[O-] ZINC000096115389 187326793 /nfs/dbraw/zinc/32/67/93/187326793.db2.gz HLJYPMZCICBMLB-QMMMGPOBSA-N -1 3 249.266 1.672 50 0 biogenic BDAAHM Cc1cc([N-]C(=O)c2cc(C)no2)on1 ZINC000013597058 178149154 /nfs/dbraw/zinc/14/91/54/178149154.db2.gz HLIWHFIGBMVSLO-UHFFFAOYSA-N -1 3 207.189 1.532 50 0 BDAAHM Cc1cc([O-])c(C(=O)c2cccs2)c(=O)n1C ZINC000006556518 178195058 /nfs/dbraw/zinc/19/50/58/178195058.db2.gz KMKPPPBBQUEYCO-UHFFFAOYSA-N -1 3 249.291 1.692 50 0 BDAAHM O=C([O-])c1cncc([C@H]2CCCCN2)c1 ZINC000075869144 398229235 /nfs/dbraw/zinc/22/92/35/398229235.db2.gz CBOSCXMEEMUVLE-SNVBAGLBSA-N -1 3 206.245 1.594 50 0 BDAAHM COc1cc(CO)cc(Br)c1[O-] ZINC000000163642 342678634 /nfs/dbraw/zinc/67/86/34/342678634.db2.gz WDVJCYJWJHPFIB-UHFFFAOYSA-N -1 3 233.061 1.656 50 0 BDAAHM N[C@H](C(=O)[O-])c1ccc(OC(F)(F)F)cc1 ZINC000002382117 342719422 /nfs/dbraw/zinc/71/94/22/342719422.db2.gz KBWQXEWTAXZMRX-ZETCQYMHSA-N -1 3 235.161 1.670 50 0 biogenic BDAAHM N[C@H](C(=O)[O-])c1ccc(F)c(F)c1F ZINC000002528424 342722909 /nfs/dbraw/zinc/72/29/09/342722909.db2.gz YRRPRLBVWKKJLS-ZETCQYMHSA-N -1 3 205.135 1.188 50 0 BDAAHM FC(F)Oc1ccccc1-c1nnn[n-]1 ZINC000002537742 342723339 /nfs/dbraw/zinc/72/33/39/342723339.db2.gz RPWGBNNXYCBHME-UHFFFAOYSA-N -1 3 212.159 1.468 50 0 BDAAHM FC(F)Oc1ccccc1-c1nn[n-]n1 ZINC000002537742 342723340 /nfs/dbraw/zinc/72/33/40/342723340.db2.gz RPWGBNNXYCBHME-UHFFFAOYSA-N -1 3 212.159 1.468 50 0 BDAAHM CN(C)CCOc1ccc(/C=C/C(=O)[O-])cc1 ZINC000011959207 342845034 /nfs/dbraw/zinc/84/50/34/342845034.db2.gz DOLTXAYJRBZYFT-VMPITWQZSA-N -1 3 235.283 1.725 50 0 BDAAHM Cc1ccc([O-])c(C(=O)NC[C@H]2CCCO2)c1 ZINC000012978754 342862418 /nfs/dbraw/zinc/86/24/18/342862418.db2.gz CWBPPROORNMOAF-SNVBAGLBSA-N -1 3 235.283 1.609 50 0 BDAAHM Cc1ccc([O-])c(C(=O)NC[C@@H]2CCCO2)c1 ZINC000012978753 342862544 /nfs/dbraw/zinc/86/25/44/342862544.db2.gz CWBPPROORNMOAF-JTQLQIEISA-N -1 3 235.283 1.609 50 0 BDAAHM O=C([O-])[C@H]1CCN(Cc2ccc(F)cc2)C1 ZINC000020357913 342983616 /nfs/dbraw/zinc/98/36/16/342983616.db2.gz VRKHVGAKVPJAMZ-JTQLQIEISA-N -1 3 223.247 1.732 50 0 BDAAHM CN(C)Cc1c[nH]c2cc(C(=O)[O-])ccc12 ZINC000019701938 187252817 /nfs/dbraw/zinc/25/28/17/187252817.db2.gz YUUZDLXRKQNHQX-UHFFFAOYSA-N -1 3 218.256 1.928 50 0 biogenic BDAAHM CC(=O)Nc1nn(-c2ccccc2)c(=S)[n-]1 ZINC000001513169 343270706 /nfs/dbraw/zinc/27/07/06/343270706.db2.gz KZCFKUWUMHYADZ-UHFFFAOYSA-N -1 3 234.284 1.514 50 0 BDAAHM CCCC[C@@H]1SC([N-]C(C)=O)=NN1C(C)=O ZINC000002972301 343273043 /nfs/dbraw/zinc/27/30/43/343273043.db2.gz VLXXDJLGIOJISR-VIFPVBQESA-N -1 3 243.332 1.505 50 0 BDAAHM Cn1cc(-c2nc(-c3ccc([O-])cc3)no2)cn1 ZINC000034956148 343281345 /nfs/dbraw/zinc/28/13/45/343281345.db2.gz NOVSLZKHDRFWQG-UHFFFAOYSA-N -1 3 242.238 1.843 50 0 BDAAHM Cc1cc(=O)[n-]c(-c2cccc(N)c2)n1 ZINC000032628044 187256633 /nfs/dbraw/zinc/25/66/33/187256633.db2.gz YKEFNZSJNQANEE-UHFFFAOYSA-N -1 3 201.229 1.328 50 0 BDAAHM Nc1ccc(C2CC(=O)C=C([O-])C2)cc1 ZINC000040447823 343403492 /nfs/dbraw/zinc/40/34/92/343403492.db2.gz NERQNZIFFMRNEG-UHFFFAOYSA-N -1 3 203.241 1.675 50 0 BDAAHM Brc1nnc([C@H]2CCCO2)[n-]1 ZINC000049538590 343601188 /nfs/dbraw/zinc/60/11/88/343601188.db2.gz OLLBRKSEJCGPHS-SCSAIBSYSA-N -1 3 218.054 1.419 50 0 BDAAHM Brc1nc([C@H]2CCCO2)n[n-]1 ZINC000049538590 343601190 /nfs/dbraw/zinc/60/11/90/343601190.db2.gz OLLBRKSEJCGPHS-SCSAIBSYSA-N -1 3 218.054 1.419 50 0 BDAAHM Brc1n[n-]c([C@H]2CCCO2)n1 ZINC000049538590 343601193 /nfs/dbraw/zinc/60/11/93/343601193.db2.gz OLLBRKSEJCGPHS-SCSAIBSYSA-N -1 3 218.054 1.419 50 0 BDAAHM O=C([O-])[C@]1(NCc2ccccc2)CCOC1 ZINC000070992865 187275444 /nfs/dbraw/zinc/27/54/44/187275444.db2.gz UZLSSCFGNVYENJ-LBPRGKRZSA-N -1 3 221.256 1.020 50 0 BDAAHM Cc1cc(=O)[n-]c(NCCc2ccccc2)n1 ZINC000011363893 344232742 /nfs/dbraw/zinc/23/27/42/344232742.db2.gz GNWBNPVBTAFLNK-UHFFFAOYSA-N -1 3 229.283 1.733 50 0 BDAAHM Cc1ccc(Nc2cnnc(=O)[n-]2)cc1Cl ZINC000011903604 345061132 /nfs/dbraw/zinc/06/11/32/345061132.db2.gz WPOAQGNBGNLRKV-UHFFFAOYSA-N -1 3 236.662 1.870 50 0 BDAAHM CC(=O)[N-]c1nc2ccccc2c(=O)s1 ZINC000000119732 346401214 /nfs/dbraw/zinc/40/12/14/346401214.db2.gz DJXXLEZEWGGCJB-UHFFFAOYSA-N -1 3 220.253 1.615 50 0 BDAAHM Cc1cccc(NC(=O)c2nc[n-]n2)c1C ZINC000005730730 179142726 /nfs/dbraw/zinc/14/27/26/179142726.db2.gz UFXDGHFDWZZIMF-UHFFFAOYSA-N -1 3 216.244 1.674 50 0 BDAAHM CC(C)(C)C(=O)[N-]OCc1ccccn1 ZINC000195565901 347646590 /nfs/dbraw/zinc/64/65/90/347646590.db2.gz JWDGLAFHLMYJDH-UHFFFAOYSA-N -1 3 208.261 1.676 50 0 BDAAHM Cc1ccc(-c2nnn[n-]2)c(N2CCCC2)n1 ZINC000095212219 349271944 /nfs/dbraw/zinc/27/19/44/349271944.db2.gz GPKWPJFSPGNQAX-UHFFFAOYSA-N -1 3 230.275 1.170 50 0 BDAAHM Cc1ccc(-c2nn[n-]n2)c(N2CCCC2)n1 ZINC000095212219 349271947 /nfs/dbraw/zinc/27/19/47/349271947.db2.gz GPKWPJFSPGNQAX-UHFFFAOYSA-N -1 3 230.275 1.170 50 0 BDAAHM COc1cc2nc(=O)[n-]c(N(C)C)c2cc1OC ZINC000075284040 356939290 /nfs/dbraw/zinc/93/92/90/356939290.db2.gz DNLJDGBTRRXJGB-UHFFFAOYSA-N -1 3 249.270 1.006 50 0 BDAAHM NC(=S)c1cc(Br)ccc1[O-] ZINC000011800487 181320529 /nfs/dbraw/zinc/32/05/29/181320529.db2.gz JSLFHLOXLPCZFU-UHFFFAOYSA-N -1 3 232.102 1.789 50 0 BDAAHM CCOc1cc(C)nc(Oc2ccc(=O)[n-]n2)n1 ZINC000004037156 372123188 /nfs/dbraw/zinc/12/31/88/372123188.db2.gz UUDFZHGYDLBJOE-UHFFFAOYSA-N -1 3 248.242 1.059 50 0 BDAAHM C[N-]S(=O)(=O)c1cccc(Cl)c1F ZINC000032401674 372188428 /nfs/dbraw/zinc/18/84/28/372188428.db2.gz LMJBVHOHBOTPNO-UHFFFAOYSA-N -1 3 223.656 1.387 50 0 BDAAHM O=C(NCc1ccccn1)c1ccccc1[O-] ZINC000000269434 182259534 /nfs/dbraw/zinc/25/95/34/182259534.db2.gz UETKAFXUXVMKPJ-UHFFFAOYSA-N -1 3 228.251 1.717 50 0 BDAAHM O=C(Nc1ccc(=S)[n-]n1)c1ccco1 ZINC000061966016 182352390 /nfs/dbraw/zinc/35/23/90/182352390.db2.gz WUKWHPKPKDWGQT-UHFFFAOYSA-N -1 3 221.241 1.984 50 0 BDAAHM O=C([O-])CCNCc1ccccc1Cl ZINC000019787890 182447019 /nfs/dbraw/zinc/44/70/19/182447019.db2.gz CWHCGFIZXZSAHX-UHFFFAOYSA-N -1 3 213.664 1.904 50 0 BDAAHM [O-]c1cc(Br)cc(CO)c1 ZINC000113297922 183161907 /nfs/dbraw/zinc/16/19/07/183161907.db2.gz UUQASJNBXHBOSN-UHFFFAOYSA-N -1 3 203.035 1.647 50 0 BDAAHM [O-]c1cc(-c2ccccc2)nn2cnnc12 ZINC000013396728 183256171 /nfs/dbraw/zinc/25/61/71/183256171.db2.gz LPYBXVBBYFEGEL-UHFFFAOYSA-N -1 3 212.212 1.497 50 0 BDAAHM c1ccc(-c2nnc(-c3cnccn3)[n-]2)nc1 ZINC000026507848 183381670 /nfs/dbraw/zinc/38/16/70/183381670.db2.gz DEIZSPUMKHDKTA-UHFFFAOYSA-N -1 3 224.227 1.324 50 0 BDAAHM CCCOc1ccc(-c2cc(=O)[n-]c(=O)[nH]2)cc1 ZINC000003185125 169316507 /nfs/dbraw/zinc/31/65/07/169316507.db2.gz OSWIVPYROJKPOW-UHFFFAOYSA-N -1 3 246.266 1.519 50 0 BDAAHM CCCOc1ccccc1[C@H](N)C(=O)[O-] ZINC000004237693 169328044 /nfs/dbraw/zinc/32/80/44/169328044.db2.gz CVVBMIPCLWDJKM-JTQLQIEISA-N -1 3 209.245 1.560 50 0 BDAAHM CC(=O)c1cc(C(C)=O)c(O)c(C)c1[O-] ZINC000000157788 383835843 /nfs/dbraw/zinc/83/58/43/383835843.db2.gz VTXPYYTZBSOMMH-UHFFFAOYSA-N -1 3 208.213 1.811 50 0 BDAAHM CN[C@H](C(=O)[O-])c1ccc(F)cc1F ZINC000037180999 383954739 /nfs/dbraw/zinc/95/47/39/383954739.db2.gz ITTLCXKIZYAWOY-QMMMGPOBSA-N -1 3 201.172 1.310 50 0 biogenic BDAAHM O=C1[N-]c2c(cc(F)cc2Br)C1=O ZINC000003223834 384001825 /nfs/dbraw/zinc/00/18/25/384001825.db2.gz FJHYUPXMQAWNNB-UHFFFAOYSA-N -1 3 244.019 1.723 50 0 BDAAHM COC(=O)c1n[n-]c2ccccc2c1=O ZINC000072193621 384198401 /nfs/dbraw/zinc/19/84/01/384198401.db2.gz RVNSWWNJUGEWOR-UHFFFAOYSA-N -1 3 204.185 1.122 50 0 BDAAHM O=C([O-])C[C@H]1CCN(Cc2ccncc2)C1 ZINC000042784375 384245416 /nfs/dbraw/zinc/24/54/16/384245416.db2.gz ZNUSRVOBMHSRNZ-LLVKDONJSA-N -1 3 220.272 1.378 50 0 BDAAHM Nc1cccc([O-])c1I ZINC000095630928 384385776 /nfs/dbraw/zinc/38/57/76/384385776.db2.gz BIWJBNNRJCDTTH-UHFFFAOYSA-N -1 3 235.024 1.579 50 0 BDAAHM CCCc1c(N)nc(C2(N)CCCC2)[n-]c1=O ZINC000071859359 384386279 /nfs/dbraw/zinc/38/62/79/384386279.db2.gz YWGSYAMHBMWHBK-UHFFFAOYSA-N -1 3 236.319 1.033 50 0 BDAAHM CCCCNS(=O)(=O)c1ccc([O-])cc1 ZINC000019733480 384535655 /nfs/dbraw/zinc/53/56/55/384535655.db2.gz XTPPGSDLOGIRMD-UHFFFAOYSA-N -1 3 229.301 1.471 50 0 BDAAHM Cc1ccc([C@@]2(C)NC(=O)[N-]C2=O)cc1C ZINC000019385957 384519118 /nfs/dbraw/zinc/51/91/18/384519118.db2.gz POXYAHCPHJCVGQ-GFCCVEGCSA-N -1 3 218.256 1.358 50 0 BDAAHM O=C1C=C([O-])[C@@H](n2cncn2)[C@@H](c2ccco2)C1 ZINC000100925222 384658090 /nfs/dbraw/zinc/65/80/90/384658090.db2.gz LOWWLDYHIGNSOQ-SKDRFNHKSA-N -1 3 245.238 1.128 50 0 BDAAHM Nc1nc(Cc2cccs2)cc(=O)[n-]1 ZINC000140717717 384660652 /nfs/dbraw/zinc/66/06/52/384660652.db2.gz ULITUHHWDJLOML-UHFFFAOYSA-N -1 3 207.258 1.004 50 0 BDAAHM O=C1[N-]c2c(cc(Br)cc2F)C1=O ZINC000022174338 384742442 /nfs/dbraw/zinc/74/24/42/384742442.db2.gz YLDKCLPACIIYJC-UHFFFAOYSA-N -1 3 244.019 1.723 50 0 BDAAHM O=C([O-])c1ccc([C@H]2CCCCN2)nc1 ZINC000086003178 384976013 /nfs/dbraw/zinc/97/60/13/384976013.db2.gz RZJLEDUQUYLGTF-SECBINFHSA-N -1 3 206.245 1.594 50 0 BDAAHM CN[C@H](C(=O)[O-])c1cc(F)c(F)c(F)c1 ZINC000062712920 385183906 /nfs/dbraw/zinc/18/39/06/385183906.db2.gz MLMJUJYCLGOHGV-QMMMGPOBSA-N -1 3 219.162 1.449 50 0 BDAAHM CCCC(=O)Nc1cc(C(=O)OCC)[n-]n1 ZINC000096495948 385231033 /nfs/dbraw/zinc/23/10/33/385231033.db2.gz QUNMZCCQILPWOA-UHFFFAOYSA-N -1 3 225.248 1.325 50 0 BDAAHM CCCC(=O)Nc1cc(C(=O)OCC)n[n-]1 ZINC000096495948 385231040 /nfs/dbraw/zinc/23/10/40/385231040.db2.gz QUNMZCCQILPWOA-UHFFFAOYSA-N -1 3 225.248 1.325 50 0 BDAAHM O=c1[n-]c(=O)n(CCC2CCCC2)cc1Cl ZINC000098020627 385366990 /nfs/dbraw/zinc/36/69/90/385366990.db2.gz IDIQNAVGZXVQDA-UHFFFAOYSA-N -1 3 242.706 1.770 50 0 BDAAHM O=C([O-])[C@@H]1CNCc2cc(Cl)ccc21 ZINC000082806854 385680992 /nfs/dbraw/zinc/68/09/92/385680992.db2.gz YVHHAPJAMFOUCT-SECBINFHSA-N -1 3 211.648 1.611 50 0 BDAAHM O=C([O-])CCN1CCc2c(F)ccc(F)c2C1 ZINC000262672630 385872769 /nfs/dbraw/zinc/87/27/69/385872769.db2.gz SEVJKEUJRBBVAB-UHFFFAOYSA-N -1 3 241.237 1.798 50 0 BDAAHM CC(C)(N)c1nc(-c2ccccc2)cc(=O)[n-]1 ZINC000071396866 388092191 /nfs/dbraw/zinc/09/21/91/388092191.db2.gz KPUXHQAMHBJXHA-UHFFFAOYSA-N -1 3 229.283 1.631 50 0 BDAAHM CCCC[N-]S(=O)(=O)c1cccs1 ZINC000003307918 388371383 /nfs/dbraw/zinc/37/13/83/388371383.db2.gz UBCPHWSXHBDCAB-UHFFFAOYSA-N -1 3 219.331 1.827 50 0 BDAAHM CC[C@H](C)n1[n-]c(=O)c2c1[nH]c(=O)cc2C ZINC000008768233 388408434 /nfs/dbraw/zinc/40/84/34/388408434.db2.gz CZUWBURUNWVPJE-ZETCQYMHSA-N -1 3 221.260 1.710 50 0 BDAAHM O=Nc1ccc([O-])cc1N1CCOCC1 ZINC000015082992 132322813 /nfs/dbraw/zinc/32/28/13/132322813.db2.gz CYXWUWQMWBBOGG-UHFFFAOYSA-N -1 3 208.217 1.627 50 0 BDAAHM CN(C)c1ccc(-c2cc(=O)[n-]c(N)n2)cc1 ZINC000065405335 397979485 /nfs/dbraw/zinc/97/94/85/397979485.db2.gz NPPVWQLQRXKOHK-UHFFFAOYSA-N -1 3 230.271 1.085 50 0 BDAAHM CC(C)[N-]S(=O)(=O)c1cccs1 ZINC000000241682 167130591 /nfs/dbraw/zinc/13/05/91/167130591.db2.gz VTDDLNDXTPMGMJ-UHFFFAOYSA-N -1 3 205.304 1.435 50 0 BDAAHM O=c1c([O-])c(NC2CCCCCC2)c1=O ZINC000101397108 410769199 /nfs/dbraw/zinc/76/91/99/410769199.db2.gz NEQRWUAHQPYVJZ-UHFFFAOYSA-N -1 3 209.245 1.123 50 0 BDAAHM O=C(CCc1cccnc1)Nc1ncccc1[O-] ZINC000048389962 411194059 /nfs/dbraw/zinc/19/40/59/411194059.db2.gz HXIVJFIBIYRHOB-UHFFFAOYSA-N -1 3 243.266 1.754 50 0 BDAAHM CC[N-]S(=O)(=O)c1ccc(F)cc1F ZINC000013938540 170137216 /nfs/dbraw/zinc/13/72/16/170137216.db2.gz MHUOTEXKCWHNAY-UHFFFAOYSA-N -1 3 221.228 1.263 50 0 BDAAHM CCOC([O-])=NC(=S)NC(=O)C(C)(C)C ZINC000004366821 170240969 /nfs/dbraw/zinc/24/09/69/170240969.db2.gz XVXJSXQYICMXLI-UHFFFAOYSA-N -1 3 232.305 1.180 50 0 BDAAHM CCOC(=O)[N-]C(=S)NC(=O)C(C)(C)C ZINC000004366821 170240971 /nfs/dbraw/zinc/24/09/71/170240971.db2.gz XVXJSXQYICMXLI-UHFFFAOYSA-N -1 3 232.305 1.180 50 0 BDAAHM CCOC(=O)c1nc(C(F)(F)F)ccc1[O-] ZINC000263625220 170306442 /nfs/dbraw/zinc/30/64/42/170306442.db2.gz XULCOHZOTZQVSG-UHFFFAOYSA-N -1 3 235.161 1.983 50 0 BDAAHM CC[C@@](C)(N)c1nc(C(F)F)cc(=O)[n-]1 ZINC000068577444 171172911 /nfs/dbraw/zinc/17/29/11/171172911.db2.gz GLLLRSAYMJSXOM-SECBINFHSA-N -1 3 217.219 1.291 50 0 BDAAHM CC[C@@](C)(N)c1nc(C(C)(C)C)cc(=O)[n-]1 ZINC000070948734 171172929 /nfs/dbraw/zinc/17/29/29/171172929.db2.gz DNDVTFLBWCVBKP-GFCCVEGCSA-N -1 3 223.320 1.651 50 0 BDAAHM CC[C@H](C(=O)[O-])N1CCOc2ccccc2C1 ZINC000063012908 171237771 /nfs/dbraw/zinc/23/77/71/171237771.db2.gz LZYAJOJDEOIMOA-LLVKDONJSA-N -1 3 235.283 1.744 50 0 BDAAHM CCc1nonc1[N-]C(=O)c1ccco1 ZINC000006743395 172103218 /nfs/dbraw/zinc/10/32/18/172103218.db2.gz BAJSIGLVZJZDNV-UHFFFAOYSA-N -1 3 207.189 1.477 50 0 BDAAHM CCn1c(CCn2ccnc2C)n[n-]c1=S ZINC000002482991 172144302 /nfs/dbraw/zinc/14/43/02/172144302.db2.gz VKCHQHGHBGSFBS-UHFFFAOYSA-N -1 3 237.332 1.708 50 0 BDAAHM CN1CCN(CCC(=O)[O-])[C@H](c2ccccc2)C1 ZINC000036858747 173078315 /nfs/dbraw/zinc/07/83/15/173078315.db2.gz ZKOJXYVCSPBXQW-ZDUSSCGKSA-N -1 3 248.326 1.450 50 0 BDAAHM COCCCNC(=O)c1ccc([O-])cc1 ZINC000036923142 174245041 /nfs/dbraw/zinc/24/50/41/174245041.db2.gz DQAFRFCLCKMRQZ-UHFFFAOYSA-N -1 3 209.245 1.159 50 0 BDAAHM COCCn1ccc2c([O-])cccc2c1=O ZINC000026421400 174431940 /nfs/dbraw/zinc/43/19/40/174431940.db2.gz LOBLSHPGHMIEFP-UHFFFAOYSA-N -1 3 219.240 1.354 50 0 BDAAHM COc1cc(NC(=O)c2cnn[n-]2)cc(OC)c1 ZINC000108286013 175001110 /nfs/dbraw/zinc/00/11/10/175001110.db2.gz ACHAZNAYZVBYIP-UHFFFAOYSA-N -1 3 248.242 1.074 50 0 BDAAHM COc1cc(NC(=O)c2c[n-]nn2)cc(OC)c1 ZINC000108286013 175001113 /nfs/dbraw/zinc/00/11/13/175001113.db2.gz ACHAZNAYZVBYIP-UHFFFAOYSA-N -1 3 248.242 1.074 50 0 BDAAHM COc1cc(NC(=O)c2cn[n-]n2)cc(OC)c1 ZINC000108286013 175001114 /nfs/dbraw/zinc/00/11/14/175001114.db2.gz ACHAZNAYZVBYIP-UHFFFAOYSA-N -1 3 248.242 1.074 50 0 BDAAHM COc1cc2ncnc(Cl)c2cc1[O-] ZINC000059686453 175028837 /nfs/dbraw/zinc/02/88/37/175028837.db2.gz ZBOFUZBKDHGCAF-UHFFFAOYSA-N -1 3 210.620 1.997 50 0 BDAAHM COc1ccc(Cn2[n-]ccc2=N)cc1 ZINC000104635997 175122749 /nfs/dbraw/zinc/12/27/49/175122749.db2.gz PRCSOGXKXDJKOF-UHFFFAOYSA-N -1 3 203.245 1.353 50 0 BDAAHM C[C@H]1CCCCN1C(=O)c1ccc2n[n-]nc2c1 ZINC000024760035 177074115 /nfs/dbraw/zinc/07/41/15/177074115.db2.gz KULDYXAKNMUHNH-VIFPVBQESA-N -1 3 244.298 1.973 50 0 BDAAHM Cc1ccnc(NCc2nc(C)cc(=O)[n-]2)c1 ZINC000200511884 970115627 /nfs/dbraw/zinc/11/56/27/970115627.db2.gz HCKUMLMBELYMFC-UHFFFAOYSA-N -1 3 230.271 1.394 50 0 BDAAHM Cc1cc(=O)c2c([n-]n(-c3ccccc3)c2=O)[nH]1 ZINC001505840759 988718606 /nfs/dbraw/zinc/71/86/06/988718606.db2.gz ZOUUXYZEAIABBS-UHFFFAOYSA-N -1 3 241.250 1.679 50 0 BDAAHM Cc1cc(=O)c2c([O-])n(-c3ccccc3)nc2[nH]1 ZINC001505840759 988718619 /nfs/dbraw/zinc/71/86/19/988718619.db2.gz ZOUUXYZEAIABBS-UHFFFAOYSA-N -1 3 241.250 1.679 50 0 BDAAHM Cc1cc([N-]C(=O)c2nn(C)cc2Cl)no1 ZINC000002766973 178152795 /nfs/dbraw/zinc/15/27/95/178152795.db2.gz XBLPHJGYMWTRJC-UHFFFAOYSA-N -1 3 240.650 1.622 50 0 BDAAHM CCOc1ccc([C@](C)(N)C(=O)[O-])cc1 ZINC000000288937 342682396 /nfs/dbraw/zinc/68/23/96/342682396.db2.gz KDMLGZZVBSGVPE-NSHDSACASA-N -1 3 209.245 1.344 50 0 BDAAHM Clc1ccc(OCCc2nnn[n-]2)cc1 ZINC000000337006 342683909 /nfs/dbraw/zinc/68/39/09/342683909.db2.gz IQPUUCJRMGMYET-UHFFFAOYSA-N -1 3 224.651 1.475 50 0 BDAAHM Clc1ccc(OCCc2nn[n-]n2)cc1 ZINC000000337006 342683911 /nfs/dbraw/zinc/68/39/11/342683911.db2.gz IQPUUCJRMGMYET-UHFFFAOYSA-N -1 3 224.651 1.475 50 0 BDAAHM COC(=O)[N-]C(=O)c1cc2ccccc2oc1=O ZINC000000481076 342688572 /nfs/dbraw/zinc/68/85/72/342688572.db2.gz YCFZKMDLXWSMEI-UHFFFAOYSA-N -1 3 247.206 1.289 50 0 BDAAHM Fc1ccc(-c2nnn[n-]2)cc1Br ZINC000002523092 342722526 /nfs/dbraw/zinc/72/25/26/342722526.db2.gz PTGKEXZJIQANKQ-UHFFFAOYSA-N -1 3 243.039 1.768 50 0 BDAAHM Fc1ccc(-c2nn[n-]n2)cc1Br ZINC000002523092 342722527 /nfs/dbraw/zinc/72/25/27/342722527.db2.gz PTGKEXZJIQANKQ-UHFFFAOYSA-N -1 3 243.039 1.768 50 0 BDAAHM N[C@@H](C(=O)[O-])c1ccc(F)c(Br)c1 ZINC000003676825 342736334 /nfs/dbraw/zinc/73/63/34/342736334.db2.gz MDZOSIXTARMDBU-SSDOTTSWSA-N -1 3 248.051 1.673 50 0 BDAAHM O=C([O-])[C@H]1CCCN1Cc1cnc2ccccn12 ZINC000006740856 342781961 /nfs/dbraw/zinc/78/19/61/342781961.db2.gz ZPCVURCAQBKATP-LLVKDONJSA-N -1 3 245.282 1.383 50 0 BDAAHM C[C@](N)(C(=O)[O-])c1c(F)cccc1F ZINC000019480685 398314259 /nfs/dbraw/zinc/31/42/59/398314259.db2.gz PJHJCEQNMFZRDL-SECBINFHSA-N -1 3 201.172 1.223 50 0 biogenic BDAAHM O=C(c1ccc([O-])cc1)N1CCC(=O)CC1 ZINC000019508466 342950171 /nfs/dbraw/zinc/95/01/71/342950171.db2.gz WIVMVULLVKJCLE-UHFFFAOYSA-N -1 3 219.240 1.197 50 0 BDAAHM Cc1ccc([O-])c(C(=O)N2CCOCC2)c1 ZINC000019836991 342959131 /nfs/dbraw/zinc/95/91/31/342959131.db2.gz UBFXPDJFKIYPHB-UHFFFAOYSA-N -1 3 221.256 1.173 50 0 BDAAHM CN1CCC(Nc2ccccc2C(=O)[O-])CC1 ZINC000036891547 343326862 /nfs/dbraw/zinc/32/68/62/343326862.db2.gz XUIQUDKVTAYCIX-UHFFFAOYSA-N -1 3 234.299 1.891 50 0 BDAAHM FC(F)(F)c1ccnc(Cc2nnn[n-]2)c1 ZINC000095251838 349868233 /nfs/dbraw/zinc/86/82/33/349868233.db2.gz SIJMABVKZXNMPC-UHFFFAOYSA-N -1 3 229.165 1.204 50 0 BDAAHM FC(F)(F)c1ccnc(Cc2nn[n-]n2)c1 ZINC000095251838 349868235 /nfs/dbraw/zinc/86/82/35/349868235.db2.gz SIJMABVKZXNMPC-UHFFFAOYSA-N -1 3 229.165 1.204 50 0 BDAAHM O=c1nncc2cc(Cl)[n-]c(Cl)c1-2 ZINC000143609106 344477736 /nfs/dbraw/zinc/47/77/36/344477736.db2.gz JDWMBTIYXMTKJC-UHFFFAOYSA-N -1 3 216.027 1.625 50 0 BDAAHM [O-]c1csc(Nc2ccccc2O)n1 ZINC000000279970 344674325 /nfs/dbraw/zinc/67/43/25/344674325.db2.gz KDFPUENFEJILHE-UHFFFAOYSA-N -1 3 208.242 1.434 50 0 BDAAHM COc1cc([O-])c2c(=O)cc(C)oc2c1 ZINC000000336322 344707113 /nfs/dbraw/zinc/70/71/13/344707113.db2.gz SUTUBQHKZRNZRA-UHFFFAOYSA-N -1 3 206.197 1.816 50 0 endogenous,in-man BDAAHM Cc1cccc(CC(=O)[N-]C2=NCCS2)c1 ZINC000006742191 179052413 /nfs/dbraw/zinc/05/24/13/179052413.db2.gz SZSQOCJMLWNQGA-UHFFFAOYSA-N -1 3 234.324 1.757 50 0 BDAAHM Cc1nc(NCCc2nnn[n-]2)cc(C(C)C)n1 ZINC000065403508 180019342 /nfs/dbraw/zinc/01/93/42/180019342.db2.gz DJNPSKBKGRLXCA-UHFFFAOYSA-N -1 3 247.306 1.076 50 0 BDAAHM Cc1nc(NCCc2nn[n-]n2)cc(C(C)C)n1 ZINC000065403508 180019344 /nfs/dbraw/zinc/01/93/44/180019344.db2.gz DJNPSKBKGRLXCA-UHFFFAOYSA-N -1 3 247.306 1.076 50 0 BDAAHM Cc1[nH]c(=O)cc([O-])c1Br ZINC000039402289 188042673 /nfs/dbraw/zinc/04/26/73/188042673.db2.gz DQXYHRZTZLKJCK-UHFFFAOYSA-N -1 3 204.023 1.564 50 0 BDAAHM O=C([O-])c1ccc(CN2CCC(CO)CC2)o1 ZINC000036721006 356367935 /nfs/dbraw/zinc/36/79/35/356367935.db2.gz CYACYQZKRMSKGH-UHFFFAOYSA-N -1 3 239.271 1.182 50 0 BDAAHM CC(=O)c1cn(-c2ccc(C)cc2)c(=O)[n-]c1=O ZINC000075253842 356915995 /nfs/dbraw/zinc/91/59/95/356915995.db2.gz IEPYJBWSXKMBEU-UHFFFAOYSA-N -1 3 244.250 1.037 50 0 BDAAHM CCc1c(=O)[n-]c(=O)[nH]c1Sc1ccccc1 ZINC000039042903 358050624 /nfs/dbraw/zinc/05/06/24/358050624.db2.gz AXAISZOUPIIMGZ-UHFFFAOYSA-N -1 3 248.307 1.777 50 0 BDAAHM CC(=O)Nc1cccc(NC(=O)c2cnn[n-]2)c1 ZINC000048888946 358062328 /nfs/dbraw/zinc/06/23/28/358062328.db2.gz GWRPCZAKIGHILO-UHFFFAOYSA-N -1 3 245.242 1.015 50 0 BDAAHM CC(=O)Nc1cccc(NC(=O)c2c[n-]nn2)c1 ZINC000048888946 358062331 /nfs/dbraw/zinc/06/23/31/358062331.db2.gz GWRPCZAKIGHILO-UHFFFAOYSA-N -1 3 245.242 1.015 50 0 BDAAHM CC(=O)Nc1cccc(NC(=O)c2cn[n-]n2)c1 ZINC000048888946 358062334 /nfs/dbraw/zinc/06/23/34/358062334.db2.gz GWRPCZAKIGHILO-UHFFFAOYSA-N -1 3 245.242 1.015 50 0 BDAAHM CO[N-]C(=O)Cc1c(C)nn(CC(C)C)c1C ZINC000036728688 361389316 /nfs/dbraw/zinc/38/93/16/361389316.db2.gz UICXMHAWOWKYRU-UHFFFAOYSA-N -1 3 239.319 1.376 50 0 BDAAHM Cc1cc([O-])ccc1C(=O)N1CCC[C@H]1CO ZINC000153963091 201255669 /nfs/dbraw/zinc/25/56/69/201255669.db2.gz NZHNUTVBQANESB-JTQLQIEISA-N -1 3 235.283 1.298 50 0 BDAAHM COCc1noc(-c2nc3ccc(F)cc3[n-]2)n1 ZINC000020235740 371249673 /nfs/dbraw/zinc/24/96/73/371249673.db2.gz BPSSQVBTNMBWAG-UHFFFAOYSA-N -1 3 248.217 1.898 50 0 BDAAHM COCc1noc(-c2nc3cc(F)ccc3[n-]2)n1 ZINC000020235740 371249677 /nfs/dbraw/zinc/24/96/77/371249677.db2.gz BPSSQVBTNMBWAG-UHFFFAOYSA-N -1 3 248.217 1.898 50 0 BDAAHM O=C(NC1CCCCCC1)c1c[n-]nn1 ZINC000069372955 182114021 /nfs/dbraw/zinc/11/40/21/182114021.db2.gz BBSZBMRVVXVQAF-UHFFFAOYSA-N -1 3 208.265 1.257 50 0 BDAAHM O=C(NC1CCCCCC1)c1cnn[n-]1 ZINC000069372955 182114022 /nfs/dbraw/zinc/11/40/22/182114022.db2.gz BBSZBMRVVXVQAF-UHFFFAOYSA-N -1 3 208.265 1.257 50 0 BDAAHM O=C(NC1CCCCCC1)c1cn[n-]n1 ZINC000069372955 182114023 /nfs/dbraw/zinc/11/40/23/182114023.db2.gz BBSZBMRVVXVQAF-UHFFFAOYSA-N -1 3 208.265 1.257 50 0 BDAAHM O=C(NCCCF)c1ccc(O)cc1[O-] ZINC000097060306 182167886 /nfs/dbraw/zinc/16/78/86/182167886.db2.gz QMTCTARIIFEJGK-UHFFFAOYSA-N -1 3 213.208 1.187 50 0 BDAAHM O=C(N[C@H](C1CC1)C1CCC1)c1c[n-]nn1 ZINC000325219441 182285552 /nfs/dbraw/zinc/28/55/52/182285552.db2.gz PWTGJSINNJJFLN-JTQLQIEISA-N -1 3 220.276 1.113 50 0 BDAAHM O=C(N[C@H](C1CC1)C1CCC1)c1cnn[n-]1 ZINC000325219441 182285555 /nfs/dbraw/zinc/28/55/55/182285555.db2.gz PWTGJSINNJJFLN-JTQLQIEISA-N -1 3 220.276 1.113 50 0 BDAAHM O=C(N[C@H](C1CC1)C1CCC1)c1cn[n-]n1 ZINC000325219441 182285556 /nfs/dbraw/zinc/28/55/56/182285556.db2.gz PWTGJSINNJJFLN-JTQLQIEISA-N -1 3 220.276 1.113 50 0 BDAAHM CCc1csc(NC(=O)c2cnn[n-]2)n1 ZINC000071856487 374314603 /nfs/dbraw/zinc/31/46/03/374314603.db2.gz DFPQZTSFWDHZDU-UHFFFAOYSA-N -1 3 223.261 1.076 50 0 BDAAHM CCc1csc(NC(=O)c2c[n-]nn2)n1 ZINC000071856487 374314610 /nfs/dbraw/zinc/31/46/10/374314610.db2.gz DFPQZTSFWDHZDU-UHFFFAOYSA-N -1 3 223.261 1.076 50 0 BDAAHM CCc1csc(NC(=O)c2cn[n-]n2)n1 ZINC000071856487 374314618 /nfs/dbraw/zinc/31/46/18/374314618.db2.gz DFPQZTSFWDHZDU-UHFFFAOYSA-N -1 3 223.261 1.076 50 0 BDAAHM O=C(N[C@@H]1CCN(C2CC2)C1)c1ccccc1[O-] ZINC000044679237 182301502 /nfs/dbraw/zinc/30/15/02/182301502.db2.gz SQRBRQZQCMXFQG-SNVBAGLBSA-N -1 3 246.310 1.359 50 0 BDAAHM O=C(N[C@@H]1CCc2cc(F)ccc21)c1c[n-]nn1 ZINC000048926749 182313072 /nfs/dbraw/zinc/31/30/72/182313072.db2.gz BDJVYNYQDRKSMA-SNVBAGLBSA-N -1 3 246.245 1.361 50 0 BDAAHM O=C(N[C@@H]1CCc2cc(F)ccc21)c1cnn[n-]1 ZINC000048926749 182313075 /nfs/dbraw/zinc/31/30/75/182313075.db2.gz BDJVYNYQDRKSMA-SNVBAGLBSA-N -1 3 246.245 1.361 50 0 BDAAHM O=C(N[C@@H]1CCc2cc(F)ccc21)c1cn[n-]n1 ZINC000048926749 182313082 /nfs/dbraw/zinc/31/30/82/182313082.db2.gz BDJVYNYQDRKSMA-SNVBAGLBSA-N -1 3 246.245 1.361 50 0 BDAAHM O=C([N-]c1ccccc1F)c1cnns1 ZINC000047410238 182380881 /nfs/dbraw/zinc/38/08/81/182380881.db2.gz TYARIIIAMDYXRV-UHFFFAOYSA-N -1 3 223.232 1.930 50 0 BDAAHM O=C(Nc1ccncc1O)c1ccc([O-])cc1F ZINC000095993010 182387453 /nfs/dbraw/zinc/38/74/53/182387453.db2.gz OZHJBKJBABNSAY-UHFFFAOYSA-N -1 3 248.213 1.884 50 0 BDAAHM [O-]c1ccc(CCO)cc1Br ZINC000000398609 183100739 /nfs/dbraw/zinc/10/07/39/183100739.db2.gz BQQFAVSSAHZFMA-UHFFFAOYSA-N -1 3 217.062 1.690 50 0 BDAAHM O=c1[nH]c(=S)[n-]nc1-c1ccc(O)cc1 ZINC000004243184 183265696 /nfs/dbraw/zinc/26/56/96/183265696.db2.gz SEAGTQXQXJNDNK-UHFFFAOYSA-N -1 3 221.241 1.612 50 0 BDAAHM O=c1[n-]nc2nnc3cc(Cl)ccc3n12 ZINC000000133538 183310296 /nfs/dbraw/zinc/31/02/96/183310296.db2.gz RMWPMOZVCUTMNU-UHFFFAOYSA-N -1 3 221.607 1.032 50 0 BDAAHM CCCOc1ccc([C@H]2NC(=O)[N-]C2=O)cc1 ZINC000002289120 169322324 /nfs/dbraw/zinc/32/23/24/169322324.db2.gz IRYDNJYUCGMTCE-SNVBAGLBSA-N -1 3 234.255 1.356 50 0 BDAAHM COC(=O)c1[n-]c2ccccc2c1C=O ZINC000000153505 383836965 /nfs/dbraw/zinc/83/69/65/383836965.db2.gz UUNXYIKVJPXHTO-UHFFFAOYSA-N -1 3 203.197 1.767 50 0 biogenic BDAAHM C[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000001700292 383925885 /nfs/dbraw/zinc/92/58/85/383925885.db2.gz HRRNFMGIBBKSTL-UHFFFAOYSA-N -1 3 240.111 1.902 50 0 BDAAHM O=Cc1ccc(-c2ccc3c(c2)C(=O)[N-]C3=O)o1 ZINC000001407016 383897138 /nfs/dbraw/zinc/89/71/38/383897138.db2.gz NLAOIUUAKIHRHL-UHFFFAOYSA-N -1 3 241.202 1.643 50 0 BDAAHM C[C@]1(c2cccc3ccccc32)NC(=O)[N-]C1=O ZINC000002045032 383946791 /nfs/dbraw/zinc/94/67/91/383946791.db2.gz PIEMNNIYBRGZFM-CQSZACIVSA-N -1 3 240.262 1.894 50 0 BDAAHM [O-]C1=C[C@@](O)(C(F)F)Oc2ccccc21 ZINC000000244016 383974616 /nfs/dbraw/zinc/97/46/16/383974616.db2.gz MTHGKJSWNOMJTJ-JTQLQIEISA-N -1 3 214.167 1.606 50 0 BDAAHM O=C([O-])[C@@]1(NCc2ccccc2)CCOC1 ZINC000070992864 384146224 /nfs/dbraw/zinc/14/62/24/384146224.db2.gz UZLSSCFGNVYENJ-GFCCVEGCSA-N -1 3 221.256 1.020 50 0 BDAAHM Cc1nccc(C(C)(C)C)c1-c1nnn[n-]1 ZINC000072447022 384222816 /nfs/dbraw/zinc/22/28/16/384222816.db2.gz UERYWHIRHAPUAQ-UHFFFAOYSA-N -1 3 217.276 1.868 50 0 BDAAHM Cc1nccc(C(C)(C)C)c1-c1nn[n-]n1 ZINC000072447022 384222821 /nfs/dbraw/zinc/22/28/21/384222821.db2.gz UERYWHIRHAPUAQ-UHFFFAOYSA-N -1 3 217.276 1.868 50 0 BDAAHM CSc1nc2c(C(C)C)c[n-]n2c(=O)n1 ZINC000261507835 384359093 /nfs/dbraw/zinc/35/90/93/384359093.db2.gz MTGOAOABFUSGKF-UHFFFAOYSA-N -1 3 224.289 1.675 50 0 BDAAHM COC(=O)Cc1noc2cc([O-])ccc21 ZINC000096025023 384422260 /nfs/dbraw/zinc/42/22/60/384422260.db2.gz KNXFCPRDRVBCIA-UHFFFAOYSA-N -1 3 207.185 1.249 50 0 BDAAHM COC(=O)c1cccc(Br)c1[O-] ZINC000095496162 384381252 /nfs/dbraw/zinc/38/12/52/384381252.db2.gz WZHOTUVSKJWGMS-UHFFFAOYSA-N -1 3 231.045 1.941 50 0 BDAAHM CN(C)CCSc1ncccc1C(=O)[O-] ZINC000019254926 384513477 /nfs/dbraw/zinc/51/34/77/384513477.db2.gz AFJRCNAJEGUNNX-UHFFFAOYSA-N -1 3 226.301 1.434 50 0 BDAAHM O=C1[N-]C(=O)[C@@](c2cccs2)(C2CC2)N1 ZINC000049728526 384559652 /nfs/dbraw/zinc/55/96/52/384559652.db2.gz BMPPZSKGEUNDQD-JTQLQIEISA-N -1 3 222.269 1.193 50 0 BDAAHM CO[C@@H](C)C(=O)Nc1ccc([O-])cc1F ZINC000097082206 384700454 /nfs/dbraw/zinc/70/04/54/384700454.db2.gz OLJIHKXGMXFNJT-LURJTMIESA-N -1 3 213.208 1.505 50 0 BDAAHM Cc1noc(C)c1CN(C)C[C@@H](C)C(=O)[O-] ZINC000042705228 384855673 /nfs/dbraw/zinc/85/56/73/384855673.db2.gz VETWXLXRSWUGNF-SSDOTTSWSA-N -1 3 226.276 1.444 50 0 BDAAHM NN=c1[n-]ccnc1Oc1ccc(F)cc1 ZINC000057352301 384940742 /nfs/dbraw/zinc/94/07/42/384940742.db2.gz DUIPCDCKEAKQOH-UHFFFAOYSA-N -1 3 220.207 1.694 50 0 BDAAHM S=c1[n-]nc(CN2CCCCCC2)o1 ZINC000061722125 385134103 /nfs/dbraw/zinc/13/41/03/385134103.db2.gz IKVLUDJXAAORSS-UHFFFAOYSA-N -1 3 213.306 1.734 50 0 BDAAHM CC[C@H](C(=O)[O-])N1CCN(c2ccccn2)CC1 ZINC000035055807 386381894 /nfs/dbraw/zinc/38/18/94/386381894.db2.gz IMYWOOKZOUHMGZ-LLVKDONJSA-N -1 3 249.314 1.067 50 0 BDAAHM CCc1ccc(CNC(=O)c2c[n-]nn2)cc1 ZINC000194162185 388479357 /nfs/dbraw/zinc/47/93/57/388479357.db2.gz RGRSUZWCJQWNEY-UHFFFAOYSA-N -1 3 230.271 1.297 50 0 BDAAHM CCc1ccc(CNC(=O)c2cnn[n-]2)cc1 ZINC000194162185 388479360 /nfs/dbraw/zinc/47/93/60/388479360.db2.gz RGRSUZWCJQWNEY-UHFFFAOYSA-N -1 3 230.271 1.297 50 0 BDAAHM CCc1ccc(CNC(=O)c2cn[n-]n2)cc1 ZINC000194162185 388479362 /nfs/dbraw/zinc/47/93/62/388479362.db2.gz RGRSUZWCJQWNEY-UHFFFAOYSA-N -1 3 230.271 1.297 50 0 BDAAHM Brc1cccc(-c2nnn[n-]2)c1 ZINC000006224789 166101715 /nfs/dbraw/zinc/10/17/15/166101715.db2.gz UVKPUDRFBHSFJH-UHFFFAOYSA-N -1 3 225.049 1.629 50 0 BDAAHM Brc1cccc(-c2nn[n-]n2)c1 ZINC000006224789 166101717 /nfs/dbraw/zinc/10/17/17/166101717.db2.gz UVKPUDRFBHSFJH-UHFFFAOYSA-N -1 3 225.049 1.629 50 0 BDAAHM CC(C)Oc1ccc([C@]2(C)NC(=O)[N-]C2=O)cc1 ZINC000017945493 167302408 /nfs/dbraw/zinc/30/24/08/167302408.db2.gz ZEJLSDKEZYVKRV-ZDUSSCGKSA-N -1 3 248.282 1.528 50 0 BDAAHM CC[N-]S(=O)(=O)c1cccnc1Cl ZINC000000334910 170136923 /nfs/dbraw/zinc/13/69/23/170136923.db2.gz WLJBJQIKKKPGJZ-UHFFFAOYSA-N -1 3 220.681 1.033 50 0 BDAAHM CCOC([O-])=NC(=S)NCc1ccco1 ZINC000004192386 170240665 /nfs/dbraw/zinc/24/06/65/170240665.db2.gz FJYSTNRIUKPCGI-UHFFFAOYSA-N -1 3 228.273 1.400 50 0 BDAAHM CCOC(=O)[N-]C(=S)NCc1ccco1 ZINC000004192386 170240667 /nfs/dbraw/zinc/24/06/67/170240667.db2.gz FJYSTNRIUKPCGI-UHFFFAOYSA-N -1 3 228.273 1.400 50 0 BDAAHM CCOC([O-])=NC(=O)CN1CCCCCCC1 ZINC000010025866 170241073 /nfs/dbraw/zinc/24/10/73/170241073.db2.gz HCIJUTRKKCSGFO-UHFFFAOYSA-N -1 3 242.319 1.525 50 0 BDAAHM CCOC(=O)c1c([O-])c2c([nH]c1=O)CCCC2 ZINC000013125679 170288916 /nfs/dbraw/zinc/28/89/16/170288916.db2.gz LOGDXXVRFXBURG-UHFFFAOYSA-N -1 3 237.255 1.136 50 0 BDAAHM CNC(=O)c1nc[n-]c1C(=O)Nc1ccccc1 ZINC000000577500 173309254 /nfs/dbraw/zinc/30/92/54/173309254.db2.gz YOOJJIHFOJWDEM-UHFFFAOYSA-N -1 3 244.254 1.022 50 0 BDAAHM CNC(=O)c1[n-]cnc1C(=O)Nc1ccccc1 ZINC000000577500 173309255 /nfs/dbraw/zinc/30/92/55/173309255.db2.gz YOOJJIHFOJWDEM-UHFFFAOYSA-N -1 3 244.254 1.022 50 0 BDAAHM COc1ccc([C@@H]2NC(=O)[N-]C2=O)cc1Cl ZINC000059914417 175185226 /nfs/dbraw/zinc/18/52/26/175185226.db2.gz CHTMUGXSILRLJZ-QMMMGPOBSA-N -1 3 240.646 1.229 50 0 BDAAHM COc1ccc([C@]2(C)NC(=O)[N-]C2=O)cc1C ZINC000041583575 175200526 /nfs/dbraw/zinc/20/05/26/175200526.db2.gz HTEFKSXFXAEVHZ-LBPRGKRZSA-N -1 3 234.255 1.058 50 0 BDAAHM COc1nc(C)cc(Oc2ccc(=O)[n-]n2)n1 ZINC000004624971 175390981 /nfs/dbraw/zinc/39/09/81/175390981.db2.gz PIFJVFCAQNKNAS-UHFFFAOYSA-N -1 3 234.215 1.082 50 0 BDAAHM O=C([O-])c1cnccc1NCc1ccco1 ZINC000088109622 526404922 /nfs/dbraw/zinc/40/49/22/526404922.db2.gz SGFMTANHOFRXSR-UHFFFAOYSA-N -1 3 218.212 1.985 50 0 BDAAHM CCc1c(C)nc([C@@](C)(N)CC)[n-]c1=O ZINC000070948770 398141906 /nfs/dbraw/zinc/14/19/06/398141906.db2.gz SKCJYXKKFAZHCF-NSHDSACASA-N -1 3 209.293 1.225 50 0 BDAAHM Cc1cc(C(=O)NCCC2=CCCC2)[n-]c(=O)n1 ZINC000095435547 398184930 /nfs/dbraw/zinc/18/49/30/398184930.db2.gz WWEAPPXJHUTVDP-UHFFFAOYSA-N -1 3 247.298 1.309 50 0 BDAAHM O=C1[N-]C(=O)[C@](c2ccccc2)(C2CCC2)N1 ZINC000000129255 342675996 /nfs/dbraw/zinc/67/59/96/342675996.db2.gz YFMSPNSDLBGLRF-ZDUSSCGKSA-N -1 3 230.267 1.521 50 0 BDAAHM CC[C@]1(C)SC([N-]C(C)=O)=NN1C(C)=O ZINC000000341564 342684084 /nfs/dbraw/zinc/68/40/84/342684084.db2.gz PWUZHZMXNABGDB-VIFPVBQESA-N -1 3 229.305 1.115 50 0 BDAAHM CC(C)C[C@]1(c2ccccc2)NC(=O)[N-]C1=O ZINC000001684229 342709090 /nfs/dbraw/zinc/70/90/90/342709090.db2.gz SYVOCCKCQWJPAH-CYBMUJFWSA-N -1 3 232.283 1.767 50 0 BDAAHM N[C@H](C(=O)[O-])c1cc(Cl)ccc1F ZINC000002528430 342722925 /nfs/dbraw/zinc/72/29/25/342722925.db2.gz LICMDDZCXQAEDE-ZETCQYMHSA-N -1 3 203.600 1.564 50 0 BDAAHM O=c1c(CO)c[n-]c2ccc(Cl)cc12 ZINC000006025560 342772843 /nfs/dbraw/zinc/77/28/43/342772843.db2.gz NBUZPVCDRWCPSH-UHFFFAOYSA-N -1 3 209.632 1.674 50 0 BDAAHM O=c1c2cc([O-])ccc2nc2n1CCC2 ZINC000008765163 342804703 /nfs/dbraw/zinc/80/47/03/342804703.db2.gz HOCUZSXEGWDCGI-UHFFFAOYSA-N -1 3 202.213 1.048 50 0 biogenic BDAAHM CN(C)CCOc1ccc(Cl)cc1C(=O)[O-] ZINC000011886544 342843996 /nfs/dbraw/zinc/84/39/96/342843996.db2.gz NIQBWPASODRYKV-UHFFFAOYSA-N -1 3 243.690 1.979 50 0 BDAAHM O=c1cc(Cl)[n-]c(=O)n1Cc1ccccc1 ZINC000017196006 342922062 /nfs/dbraw/zinc/92/20/62/342922062.db2.gz HVFWAEIVJCCLQR-UHFFFAOYSA-N -1 3 236.658 1.651 50 0 BDAAHM O=c1[n-]c(-c2ccccc2)nc2c1CCC2 ZINC000016855223 342916406 /nfs/dbraw/zinc/91/64/06/342916406.db2.gz AGQQOLIHSSZYLE-UHFFFAOYSA-N -1 3 212.252 1.926 50 0 BDAAHM COc1ccc(Cc2sc(N)nc2[O-])cc1 ZINC000018209174 342934794 /nfs/dbraw/zinc/93/47/94/342934794.db2.gz DYULVWDIPYTGTJ-SECBINFHSA-N -1 3 236.296 1.194 50 0 BDAAHM C[C@@](N)(C(=O)[O-])c1cccc(C(F)(F)F)c1 ZINC000019487958 342950114 /nfs/dbraw/zinc/95/01/14/342950114.db2.gz DSZGUYPSMQUWDG-VIFPVBQESA-N -1 3 233.189 1.964 50 0 biogenic BDAAHM N[C@@H](C(=O)[O-])c1ccccc1OC(F)(F)F ZINC000019511038 342950622 /nfs/dbraw/zinc/95/06/22/342950622.db2.gz OCEJACWMGCIPJQ-SSDOTTSWSA-N -1 3 235.161 1.670 50 0 biogenic BDAAHM CCN1CCN(C(=O)c2cccc(C)c2[O-])CC1 ZINC000019840390 342959619 /nfs/dbraw/zinc/95/96/19/342959619.db2.gz YMFMXEGEGMHGKU-UHFFFAOYSA-N -1 3 248.326 1.478 50 0 BDAAHM CCSc1nnc(Br)[n-]1 ZINC000042383977 343435657 /nfs/dbraw/zinc/43/56/57/343435657.db2.gz LDCYJBHMHVANSU-UHFFFAOYSA-N -1 3 208.084 1.679 50 0 BDAAHM CCSc1nc(Br)n[n-]1 ZINC000042383977 343435658 /nfs/dbraw/zinc/43/56/58/343435658.db2.gz LDCYJBHMHVANSU-UHFFFAOYSA-N -1 3 208.084 1.679 50 0 BDAAHM CCSc1n[n-]c(Br)n1 ZINC000042383977 343435660 /nfs/dbraw/zinc/43/56/60/343435660.db2.gz LDCYJBHMHVANSU-UHFFFAOYSA-N -1 3 208.084 1.679 50 0 BDAAHM Cc1nccc(C(=O)Nc2ccccc2[O-])n1 ZINC000048609205 187269243 /nfs/dbraw/zinc/26/92/43/187269243.db2.gz UZZGKJGDPCANIZ-UHFFFAOYSA-N -1 3 229.239 1.743 50 0 BDAAHM Cc1cc(=O)[n-]c(-c2ccnc(Cl)c2)n1 ZINC000057218670 187273049 /nfs/dbraw/zinc/27/30/49/187273049.db2.gz ZKHMGYNSHSXSJW-UHFFFAOYSA-N -1 3 221.647 1.794 50 0 BDAAHM CC(C)CCc1nc2c(c(=O)[n-]1)CCNC2 ZINC000077407237 344070370 /nfs/dbraw/zinc/07/03/70/344070370.db2.gz PMBNUAICOQGOSG-UHFFFAOYSA-N -1 3 221.304 1.417 50 0 BDAAHM C[C@@H](O)c1c([O-])ccc2ccc(=O)oc21 ZINC000000083169 344267672 /nfs/dbraw/zinc/26/76/72/344267672.db2.gz GNGFNSLFVIRABT-ZCFIWIBFSA-N -1 3 206.197 1.552 50 0 BDAAHM CC(C)=Cc1c([O-])n2ccccc2nc1=O ZINC000012363907 187306091 /nfs/dbraw/zinc/30/60/91/187306091.db2.gz XANUVLVXMWKJQR-UHFFFAOYSA-N -1 3 216.240 1.823 50 0 biogenic BDAAHM CC(C)=Cc1c([O-])nc2ccccn2c1=O ZINC000012363907 187306093 /nfs/dbraw/zinc/30/60/93/187306093.db2.gz XANUVLVXMWKJQR-UHFFFAOYSA-N -1 3 216.240 1.823 50 0 biogenic BDAAHM Cc1cccc(C)c1NC(=O)c1nc[n-]n1 ZINC000005730736 179043371 /nfs/dbraw/zinc/04/33/71/179043371.db2.gz IIAZIKIGGUKVGS-UHFFFAOYSA-N -1 3 216.244 1.674 50 0 BDAAHM Nc1ccc(NC(=O)c2ccco2)c([O-])c1 ZINC000006701951 346654131 /nfs/dbraw/zinc/65/41/31/346654131.db2.gz KTJIHTYESFTRDA-UHFFFAOYSA-N -1 3 218.212 1.820 50 0 BDAAHM Cc1nc(OC(=O)c2ccccc2)cc(=O)[n-]1 ZINC000000343886 180026257 /nfs/dbraw/zinc/02/62/57/180026257.db2.gz STRWUYBFRXOGHE-UHFFFAOYSA-N -1 3 230.223 1.298 50 0 BDAAHM Cc1nc2ccccc2n1CCc1nnn[n-]1 ZINC000095215053 350656317 /nfs/dbraw/zinc/65/63/17/350656317.db2.gz ZSOIKOLEXASVMY-UHFFFAOYSA-N -1 3 228.259 1.101 50 0 BDAAHM Cc1nc2ccccc2n1CCc1nn[n-]n1 ZINC000095215053 350656319 /nfs/dbraw/zinc/65/63/19/350656319.db2.gz ZSOIKOLEXASVMY-UHFFFAOYSA-N -1 3 228.259 1.101 50 0 BDAAHM c1ccc2c(c1)CCC[C@H]2c1nnn[n-]1 ZINC000063156944 191137441 /nfs/dbraw/zinc/13/74/41/191137441.db2.gz DWBWEDMLSOJKOF-SNVBAGLBSA-N -1 3 200.245 1.668 50 0 BDAAHM c1ccc2c(c1)CCC[C@H]2c1nn[n-]n1 ZINC000063156944 191137444 /nfs/dbraw/zinc/13/74/44/191137444.db2.gz DWBWEDMLSOJKOF-SNVBAGLBSA-N -1 3 200.245 1.668 50 0 BDAAHM CC[C@@H](C)C(=O)Nc1ccc2c(c1)C(=O)[N-]C2=O ZINC000002875547 363081508 /nfs/dbraw/zinc/08/15/08/363081508.db2.gz OEOLCNIATDFEEU-SSDOTTSWSA-N -1 3 246.266 1.555 50 0 BDAAHM CC(C)(C)OC(=O)NCc1cc(=O)[n-]s1 ZINC000075273921 356932005 /nfs/dbraw/zinc/93/20/05/356932005.db2.gz SFEQGPGSNITCDD-UHFFFAOYSA-N -1 3 230.289 1.873 50 0 BDAAHM NC(=O)c1cc([O-])cc(Br)c1 ZINC000085472224 181291304 /nfs/dbraw/zinc/29/13/04/181291304.db2.gz OAOJIWRUZXJSJL-UHFFFAOYSA-N -1 3 216.034 1.254 50 0 BDAAHM NC1(c2nc(C3CC3)cc(=O)[n-]2)CCCCC1 ZINC000068577017 181335447 /nfs/dbraw/zinc/33/54/47/181335447.db2.gz NAPBZRDEDRLBFW-UHFFFAOYSA-N -1 3 233.315 1.765 50 0 BDAAHM Cc1cc([O-])cc(C)c1S(=O)(=O)NC1CC1 ZINC000230556486 369447742 /nfs/dbraw/zinc/44/77/42/369447742.db2.gz UTCFAFGWMOVHSH-UHFFFAOYSA-N -1 3 241.312 1.450 50 0 BDAAHM Cc1noc(C)c1CN[C@H](C)[C@H](C)C(=O)[O-] ZINC000086302728 205467739 /nfs/dbraw/zinc/46/77/39/205467739.db2.gz OQWYVBHLKQMZBB-NKWVEPMBSA-N -1 3 226.276 1.490 50 0 BDAAHM O=C(NCCCn1cccn1)c1ccccc1[O-] ZINC000030170951 182177577 /nfs/dbraw/zinc/17/75/77/182177577.db2.gz DXJUFEWCTSYFPQ-UHFFFAOYSA-N -1 3 245.282 1.409 50 0 BDAAHM O=C(NCCn1cccc1)c1c([O-])cccc1O ZINC000092123445 182212835 /nfs/dbraw/zinc/21/28/35/182212835.db2.gz RRCCDCMEFHFVGI-UHFFFAOYSA-N -1 3 246.266 1.329 50 0 BDAAHM O=C(NCc1ccco1)c1cccc([O-])c1 ZINC000019837108 182262816 /nfs/dbraw/zinc/26/28/16/182262816.db2.gz OVVFYQKUXWJUTG-UHFFFAOYSA-N -1 3 217.224 1.915 50 0 BDAAHM O=C(NO[C@H]1CCCCO1)c1ccccc1[O-] ZINC000060333146 182284106 /nfs/dbraw/zinc/28/41/06/182284106.db2.gz UPPOYRAJPNVUFC-NSHDSACASA-N -1 3 237.255 1.580 50 0 BDAAHM O=C(Nc1ccccc1[O-])c1csnn1 ZINC000000383936 182379836 /nfs/dbraw/zinc/37/98/36/182379836.db2.gz GAAIBLAUOSZWIG-UHFFFAOYSA-N -1 3 221.241 1.496 50 0 BDAAHM O=C(Nc1ncccc1[O-])C1CCCC1 ZINC000021901763 182399227 /nfs/dbraw/zinc/39/92/27/182399227.db2.gz QURIJAOLZZGGQD-UHFFFAOYSA-N -1 3 206.245 1.916 50 0 BDAAHM O=Cc1c[n-]nc1-c1cc2ccccc2oc1=O ZINC000039404048 182860797 /nfs/dbraw/zinc/86/07/97/182860797.db2.gz KUAUUUAGVMLSBR-UHFFFAOYSA-N -1 3 240.218 1.996 50 0 BDAAHM O=c1[n-]cncc1-c1nc(-c2ccsc2)no1 ZINC000221630383 182979849 /nfs/dbraw/zinc/97/98/49/182979849.db2.gz JDMDNQOUECCCOM-UHFFFAOYSA-N -1 3 246.251 1.548 50 0 BDAAHM CCCC[C@H]1SC([N-]C(C)=O)=NN1C(C)=O ZINC000002972302 169014731 /nfs/dbraw/zinc/01/47/31/169014731.db2.gz VLXXDJLGIOJISR-SECBINFHSA-N -1 3 243.332 1.505 50 0 BDAAHM [O-]c1ccc(C(=S)N2CCOCC2)cc1 ZINC000000193227 183267768 /nfs/dbraw/zinc/26/77/68/183267768.db2.gz LGHDQMZUHFBSQU-UHFFFAOYSA-N -1 3 223.297 1.400 50 0 BDAAHM O=c1[n-]nc(-c2ccc(Br)o2)o1 ZINC000020358059 183308806 /nfs/dbraw/zinc/30/88/06/183308806.db2.gz ONIURGKLVHPEJL-UHFFFAOYSA-N -1 3 231.005 1.798 50 0 BDAAHM c1nn[n-]c1-c1nc(-c2ccccc2)no1 ZINC000096319541 183384570 /nfs/dbraw/zinc/38/45/70/183384570.db2.gz AHDHIUFMMNLWDK-UHFFFAOYSA-N -1 3 213.200 1.522 50 0 BDAAHM c1[n-]nnc1-c1nc(-c2ccccc2)no1 ZINC000096319541 183384571 /nfs/dbraw/zinc/38/45/71/183384571.db2.gz AHDHIUFMMNLWDK-UHFFFAOYSA-N -1 3 213.200 1.522 50 0 BDAAHM CCC[N-]S(=O)(=O)c1cc(F)ccc1OC ZINC000006747520 169272359 /nfs/dbraw/zinc/27/23/59/169272359.db2.gz MUYCIWUZYMDCGL-UHFFFAOYSA-N -1 3 247.291 1.523 50 0 BDAAHM CCC[N-]S(=O)(=O)c1cc(F)cc(F)c1 ZINC000037022152 169272626 /nfs/dbraw/zinc/27/26/26/169272626.db2.gz OTBXSINYECVGTG-UHFFFAOYSA-N -1 3 235.255 1.653 50 0 BDAAHM CCC[N-]S(=O)(=O)c1ccc(F)cc1F ZINC000013938520 169272724 /nfs/dbraw/zinc/27/27/24/169272724.db2.gz IEZSEXDEVHSBGH-UHFFFAOYSA-N -1 3 235.255 1.653 50 0 BDAAHM CCCOc1ccc([C@](C)(N)C(=O)[O-])cc1 ZINC000003208109 169322692 /nfs/dbraw/zinc/32/26/92/169322692.db2.gz GOKXZTOMWWGHRR-LBPRGKRZSA-N -1 3 223.272 1.734 50 0 BDAAHM CCCS(=O)(=O)[N-]c1cnc(C2CC2)nc1 ZINC000095939342 169333846 /nfs/dbraw/zinc/33/38/46/169333846.db2.gz QQBUIPYBBMCEBY-UHFFFAOYSA-N -1 3 241.316 1.506 50 0 BDAAHM CCC[C@@]1(C)SC([N-]C(C)=O)=NN1C(C)=O ZINC000000120557 169460671 /nfs/dbraw/zinc/46/06/71/169460671.db2.gz YIRZCHNIQXDHND-SNVBAGLBSA-N -1 3 243.332 1.505 50 0 BDAAHM C[N-]S(=O)(=O)c1cc(OC)ccc1Cl ZINC000112361258 383922016 /nfs/dbraw/zinc/92/20/16/383922016.db2.gz PEYHMCXNQRQHPL-UHFFFAOYSA-N -1 3 235.692 1.257 50 0 BDAAHM O=C([O-])CCN1CCc2ccccc2C1 ZINC000011798191 384298591 /nfs/dbraw/zinc/29/85/91/384298591.db2.gz ITBODVOTGPHBBW-UHFFFAOYSA-N -1 3 205.257 1.519 50 0 BDAAHM O=C([O-])C1CCN(Cc2ccco2)CC1 ZINC000016124613 384454282 /nfs/dbraw/zinc/45/42/82/384454282.db2.gz IODLAFGCWHHWTO-UHFFFAOYSA-N -1 3 209.245 1.576 50 0 BDAAHM CC(C)CCSc1nc2n[nH]cc2c(=O)[n-]1 ZINC000013543787 384463726 /nfs/dbraw/zinc/46/37/26/384463726.db2.gz ZLHYXXYZBDEFOO-UHFFFAOYSA-N -1 3 238.316 1.784 50 0 BDAAHM O=C1C=C([O-])[C@H](n2cncn2)[C@H](c2ccco2)C1 ZINC000100925215 384658559 /nfs/dbraw/zinc/65/85/59/384658559.db2.gz LOWWLDYHIGNSOQ-JOYOIKCWSA-N -1 3 245.238 1.128 50 0 BDAAHM O=C1[N-]c2cc(N3CCCC3)ccc2C1=O ZINC000032628451 385174827 /nfs/dbraw/zinc/17/48/27/385174827.db2.gz KXNALUYBHWBWFL-UHFFFAOYSA-N -1 3 216.240 1.422 50 0 BDAAHM O=c1[n-]c(NCc2ccco2)nc2c1CCC2 ZINC000005009582 385455029 /nfs/dbraw/zinc/45/50/29/385455029.db2.gz MEBDQNCPTKBTBS-UHFFFAOYSA-N -1 3 231.255 1.464 50 0 BDAAHM Cc1ccc(C(=O)Nc2ncccc2[O-])o1 ZINC000012528259 385720250 /nfs/dbraw/zinc/72/02/50/385720250.db2.gz QKOWCYNDVVPWMY-UHFFFAOYSA-N -1 3 218.212 1.941 50 0 BDAAHM COC(=O)Cc1nc(C(F)(F)F)ccc1[O-] ZINC000263623315 386157618 /nfs/dbraw/zinc/15/76/18/386157618.db2.gz GLAPONBAPVXYBJ-UHFFFAOYSA-N -1 3 235.161 1.522 50 0 BDAAHM C[C@H](CNC(=O)c1c[n-]nn1)c1ccccc1 ZINC000108284960 387477956 /nfs/dbraw/zinc/47/79/56/387477956.db2.gz KAMUQDDTXCTFMN-SECBINFHSA-N -1 3 230.271 1.338 50 0 BDAAHM C[C@H](CNC(=O)c1cnn[n-]1)c1ccccc1 ZINC000108284960 387477958 /nfs/dbraw/zinc/47/79/58/387477958.db2.gz KAMUQDDTXCTFMN-SECBINFHSA-N -1 3 230.271 1.338 50 0 BDAAHM C[C@H](CNC(=O)c1cn[n-]n1)c1ccccc1 ZINC000108284960 387477965 /nfs/dbraw/zinc/47/79/65/387477965.db2.gz KAMUQDDTXCTFMN-SECBINFHSA-N -1 3 230.271 1.338 50 0 BDAAHM CCC1(C[N-]S(=O)(=O)c2cscn2)CC1 ZINC000521396204 387918049 /nfs/dbraw/zinc/91/80/49/387918049.db2.gz JNCKIZYVZYTVOQ-UHFFFAOYSA-N -1 3 246.357 1.612 50 0 BDAAHM CCN1CCN(c2ccc(C(=O)[O-])cc2)CC1 ZINC000002563848 132315248 /nfs/dbraw/zinc/31/52/48/132315248.db2.gz UJKUGZAMAKCYKG-UHFFFAOYSA-N -1 3 234.299 1.527 50 0 BDAAHM CC(C)N1CCN(c2ccc(C(=O)[O-])cc2)CC1 ZINC000006858926 132318404 /nfs/dbraw/zinc/31/84/04/132318404.db2.gz TVFABCRYJXZFKI-UHFFFAOYSA-N -1 3 248.326 1.915 50 0 BDAAHM CCC(=O)Nc1cccc(-c2nnn[n-]2)c1 ZINC000006730733 168245986 /nfs/dbraw/zinc/24/59/86/168245986.db2.gz KBNGLMVAVPDMJZ-UHFFFAOYSA-N -1 3 217.232 1.215 50 0 BDAAHM CCC(=O)Nc1cccc(-c2nn[n-]n2)c1 ZINC000006730733 168245987 /nfs/dbraw/zinc/24/59/87/168245987.db2.gz KBNGLMVAVPDMJZ-UHFFFAOYSA-N -1 3 217.232 1.215 50 0 BDAAHM CCC(=O)c1ccc(NC(C)=O)cc1[O-] ZINC000000134604 168255835 /nfs/dbraw/zinc/25/58/35/168255835.db2.gz OWCNKWDTKTZBJL-UHFFFAOYSA-N -1 3 207.229 1.943 50 0 BDAAHM CCOC(=O)c1c[n-]n(-c2ccccc2)c1=O ZINC000100475906 170257456 /nfs/dbraw/zinc/25/74/56/170257456.db2.gz BKAQQUZLVZCBFR-SNVBAGLBSA-N -1 3 232.239 1.198 50 0 BDAAHM CCOC(=O)c1sc(NC)nc1[O-] ZINC000008698528 170310580 /nfs/dbraw/zinc/31/05/80/170310580.db2.gz UQLFUKTXOACPCU-UHFFFAOYSA-N -1 3 202.235 1.067 50 0 BDAAHM CCc1nc([C@@](C)(N)CC)[n-]c(=O)c1C ZINC000069982417 172004192 /nfs/dbraw/zinc/00/41/92/172004192.db2.gz YGAIMPLHNYNQHO-NSHDSACASA-N -1 3 209.293 1.225 50 0 BDAAHM CN1CCc2c(sc(N)c2C(=O)[O-])C1 ZINC000002272322 173170925 /nfs/dbraw/zinc/17/09/25/173170925.db2.gz VQZLJWGKOTZDDG-UHFFFAOYSA-N -1 3 212.274 1.016 50 0 BDAAHM COc1cc2c(cc1Cl)[N-]C(=O)C2=O ZINC000002598938 175021161 /nfs/dbraw/zinc/02/11/61/175021161.db2.gz FWJAXCYHPKHRKH-UHFFFAOYSA-N -1 3 211.604 1.483 50 0 BDAAHM COc1ccc(-c2cc(=O)[n-]c(C)n2)cc1 ZINC000045957091 175029610 /nfs/dbraw/zinc/02/96/10/175029610.db2.gz VJEUXVAGFJHCDN-UHFFFAOYSA-N -1 3 216.240 1.754 50 0 BDAAHM COc1ccc(CN2CCC(C(=O)[O-])CC2)cc1 ZINC000003747647 175098058 /nfs/dbraw/zinc/09/80/58/175098058.db2.gz ZSAWCFNPIWERET-UHFFFAOYSA-N -1 3 249.310 1.992 50 0 BDAAHM COc1ccc(NC(=O)c2cnn[n-]2)c(OC)c1 ZINC000048889216 175148919 /nfs/dbraw/zinc/14/89/19/175148919.db2.gz OMZVXHLBQRWXBE-UHFFFAOYSA-N -1 3 248.242 1.074 50 0 BDAAHM COc1ccc(NC(=O)c2c[n-]nn2)c(OC)c1 ZINC000048889216 175148920 /nfs/dbraw/zinc/14/89/20/175148920.db2.gz OMZVXHLBQRWXBE-UHFFFAOYSA-N -1 3 248.242 1.074 50 0 BDAAHM COc1ccc(NC(=O)c2cn[n-]n2)c(OC)c1 ZINC000048889216 175148921 /nfs/dbraw/zinc/14/89/21/175148921.db2.gz OMZVXHLBQRWXBE-UHFFFAOYSA-N -1 3 248.242 1.074 50 0 BDAAHM COc1ccc2c(c1)C([O-])=C[C@](O)(C(F)F)O2 ZINC000000438318 175207172 /nfs/dbraw/zinc/20/71/72/175207172.db2.gz QODJXMCLPVAXSU-LLVKDONJSA-N -1 3 244.193 1.614 50 0 BDAAHM COc1ccc2c(c1)CCC[C@@]21NC(=O)[N-]C1=O ZINC000003268216 175207498 /nfs/dbraw/zinc/20/74/98/175207498.db2.gz ZMFQWIPCIBDUFU-CYBMUJFWSA-N -1 3 246.266 1.066 50 0 BDAAHM CC(C)CN(C)Cc1ccc(C(=O)[O-])cn1 ZINC000087223931 323237238 /nfs/dbraw/zinc/23/72/38/323237238.db2.gz XOKPJZHBDAQBHO-UHFFFAOYSA-N -1 3 222.288 1.868 50 0 BDAAHM O=C(NCCOCC1CC1)c1ccccc1[O-] ZINC000071888488 526352692 /nfs/dbraw/zinc/35/26/92/526352692.db2.gz ZMQNNFSDZITPSE-UHFFFAOYSA-N -1 3 235.283 1.549 50 0 BDAAHM CCCC[C@]1(CC)C(=O)[N-]C(=O)N=C1N ZINC000002895902 641779788 /nfs/dbraw/zinc/77/97/88/641779788.db2.gz HQKKVUATDCAHCN-JTQLQIEISA-N -1 3 211.265 1.390 50 0 BDAAHM Cc1cc(N)c2cc(C(=O)[O-])ccc2n1 ZINC000004226469 178103579 /nfs/dbraw/zinc/10/35/79/178103579.db2.gz MRGARODDQXEDJP-UHFFFAOYSA-N -1 3 202.213 1.824 50 0 BDAAHM O=C(Nc1cccc(Cl)c1)N1CCC(=O)[N-]1 ZINC000001395500 342699796 /nfs/dbraw/zinc/69/97/96/342699796.db2.gz PETORTGCTZNZDI-UHFFFAOYSA-N -1 3 239.662 1.609 50 0 BDAAHM N[C@H](C(=O)[O-])c1ccc(F)c(Cl)c1 ZINC000002382036 342719318 /nfs/dbraw/zinc/71/93/18/342719318.db2.gz DVSWHHQDQJPPBH-ZETCQYMHSA-N -1 3 203.600 1.564 50 0 in-vivo BDAAHM CC1(C)OC(=O)c2c(O)cc([O-])cc2O1 ZINC000002526537 342722674 /nfs/dbraw/zinc/72/26/74/342722674.db2.gz SCUNOPZGRLWNEJ-UHFFFAOYSA-N -1 3 210.185 1.383 50 0 BDAAHM Cc1ccc(N2C(=O)[N-]C(=O)[C@@H]2C)cc1 ZINC000003259331 342731877 /nfs/dbraw/zinc/73/18/77/342731877.db2.gz YJBYUBOFZKFXIH-QMMMGPOBSA-N -1 3 204.229 1.440 50 0 BDAAHM CCCCOc1ccc([C@H](N)C(=O)[O-])cc1 ZINC000003676959 342736363 /nfs/dbraw/zinc/73/63/63/342736363.db2.gz AABZHBFPYHWDDQ-NSHDSACASA-N -1 3 223.272 1.950 50 0 BDAAHM CCN(CC)S(=O)(=O)c1cccc([O-])c1 ZINC000019731569 342954939 /nfs/dbraw/zinc/95/49/39/342954939.db2.gz YIAVYJIAQXKKBQ-UHFFFAOYSA-N -1 3 229.301 1.423 50 0 BDAAHM CC1(C)CC[C@](N)(C(=O)[O-])c2ccccc21 ZINC000020525823 342989880 /nfs/dbraw/zinc/98/98/80/342989880.db2.gz WRLGBFYRDMNAKV-CYBMUJFWSA-N -1 3 219.284 1.997 50 0 biogenic BDAAHM Cc1ccc(NC(=O)c2nccnc2N)c([O-])c1 ZINC000022279097 343045795 /nfs/dbraw/zinc/04/57/95/343045795.db2.gz GDCBUNRAVFVDJJ-UHFFFAOYSA-N -1 3 244.254 1.325 50 0 BDAAHM CC(C)(C)c1ccc2c(c1)C(=O)[N-]C2=O ZINC000000208543 187244543 /nfs/dbraw/zinc/24/45/43/187244543.db2.gz MQAXXSNRKXXVON-UHFFFAOYSA-N -1 3 203.241 1.868 50 0 BDAAHM CCc1cc(=O)[n-]c(-c2ccccc2)n1 ZINC000036755176 343323271 /nfs/dbraw/zinc/32/32/71/343323271.db2.gz ZKURTKRSYBCVOM-UHFFFAOYSA-N -1 3 200.241 1.999 50 0 BDAAHM O=c1[nH]c2cccc([O-])c2cc1Br ZINC000040564650 343407408 /nfs/dbraw/zinc/40/74/08/343407408.db2.gz FRFNVCCFWPMVSJ-UHFFFAOYSA-N -1 3 240.056 1.996 50 0 BDAAHM Cc1cc(C)c2c(n1)oc1c2nc[n-]c1=O ZINC000019925178 343617200 /nfs/dbraw/zinc/61/72/00/343617200.db2.gz MNYZHJOQLGVQJX-UHFFFAOYSA-N -1 3 215.212 1.681 50 0 BDAAHM O=c1cc(-c2ccc3c(c2)OCO3)[nH]c(=S)[n-]1 ZINC000000308540 344687181 /nfs/dbraw/zinc/68/71/81/344687181.db2.gz WXZICBQKQFDCBI-UHFFFAOYSA-N -1 3 248.263 1.828 50 0 BDAAHM Cc1cc(=O)[n-]c(NCCc2ccc(F)cc2)n1 ZINC000011991035 345101254 /nfs/dbraw/zinc/10/12/54/345101254.db2.gz ULQBQTAJEKVNOR-UHFFFAOYSA-N -1 3 247.273 1.872 50 0 BDAAHM O=c1cc(CSc2cnccn2)occ1[O-] ZINC000074790025 345837365 /nfs/dbraw/zinc/83/73/65/345837365.db2.gz OAVOIGJPLFPOOG-UHFFFAOYSA-N -1 3 236.252 1.428 50 0 BDAAHM Cc1cccc(C(=O)N2CCSCC2)c1[O-] ZINC000020257480 179009849 /nfs/dbraw/zinc/00/98/49/179009849.db2.gz OGFVOZVVLXTHOD-UHFFFAOYSA-N -1 3 237.324 1.890 50 0 BDAAHM Cc1cccc(C(=O)NCC2(O)CCC2)c1[O-] ZINC000078997778 179015673 /nfs/dbraw/zinc/01/56/73/179015673.db2.gz JUYMPNMEKSLAMM-UHFFFAOYSA-N -1 3 235.283 1.345 50 0 BDAAHM Cc1cccc(CN2CCN(CC(=O)[O-])CC2)c1 ZINC000035126896 179077951 /nfs/dbraw/zinc/07/79/51/179077951.db2.gz PKAYIYQLIWWTEY-UHFFFAOYSA-N -1 3 248.326 1.197 50 0 BDAAHM Cc1nccc2c1[C@]([O-])(C(F)(F)F)N=CN2 ZINC000036559053 180208802 /nfs/dbraw/zinc/20/88/02/180208802.db2.gz KBLATZAIDDVEMT-QMMMGPOBSA-N -1 3 231.177 1.360 50 0 BDAAHM Cc1ncc2c(c1[O-])COC(C)(C)OC2 ZINC000000236606 180177831 /nfs/dbraw/zinc/17/78/31/180177831.db2.gz IZVVKJQFQHPAHG-UHFFFAOYSA-N -1 3 209.245 1.879 50 0 BDAAHM C[C@H]1CCO[C@@H]1C(=O)Nc1cc([O-])cc(F)c1 ZINC000095979232 538612035 /nfs/dbraw/zinc/61/20/35/538612035.db2.gz NKBXWWFLZJQBHE-CPCISQLKSA-N -1 3 239.246 1.895 50 0 BDAAHM COCc1n[n-]c(=S)n1-c1cccc(F)c1 ZINC000006397606 358008312 /nfs/dbraw/zinc/00/83/12/358008312.db2.gz UBARPORZAXHHJY-UHFFFAOYSA-N -1 3 239.275 1.842 50 0 BDAAHM N[C@@H](C(=O)[O-])c1cc(Cl)ccc1F ZINC000039712907 181536152 /nfs/dbraw/zinc/53/61/52/181536152.db2.gz LICMDDZCXQAEDE-SSDOTTSWSA-N -1 3 203.600 1.564 50 0 BDAAHM O=C(NCc1ccc([O-])c(F)c1)N1CCC1 ZINC000163658538 372026084 /nfs/dbraw/zinc/02/60/84/372026084.db2.gz YYYFZLFEDDRHAS-UHFFFAOYSA-N -1 3 224.235 1.447 50 0 BDAAHM O=C(Cc1ccccn1)c1c(O)cc([O-])cc1O ZINC000015906893 182046756 /nfs/dbraw/zinc/04/67/56/182046756.db2.gz JRQSDWUNLDUNMK-UHFFFAOYSA-N -1 3 245.234 1.624 50 0 BDAAHM O=C([N-]C1CC1)C(Cl)(Cl)Cl ZINC000000166888 182094258 /nfs/dbraw/zinc/09/42/58/182094258.db2.gz FNDKXHAPJQCBMA-UHFFFAOYSA-N -1 3 202.468 1.635 50 0 BDAAHM CCCN1CC[C@H](NC(=O)c2ccc([O-])cn2)C1 ZINC000216253444 169208580 /nfs/dbraw/zinc/20/85/80/169208580.db2.gz NQTCVAIEOHHMIP-JTQLQIEISA-N -1 3 249.314 1.001 50 0 BDAAHM CCCON=c1nc(N)nc(N(CC)CC)[n-]1 ZINC000003161226 169311026 /nfs/dbraw/zinc/31/10/26/169311026.db2.gz AKKURZPCZCEILJ-UHFFFAOYSA-N -1 3 240.311 1.054 50 0 BDAAHM C[C@]1(c2ccc3ccccc3c2)NC(=O)[N-]C1=O ZINC000000188915 383842648 /nfs/dbraw/zinc/84/26/48/383842648.db2.gz IZHDQRZCNDMXAH-CQSZACIVSA-N -1 3 240.262 1.894 50 0 BDAAHM COC(=O)c1cc(OC)c([O-])c(OC)c1 ZINC000000394334 383864476 /nfs/dbraw/zinc/86/44/76/383864476.db2.gz ZMXJAEGJWHJMGX-UHFFFAOYSA-N -1 3 212.201 1.196 50 0 biogenic,in-vivo BDAAHM Cc1ccc(SCc2cc(=O)[n-]c(=O)[nH]2)cc1 ZINC000000132101 383831010 /nfs/dbraw/zinc/83/10/10/383831010.db2.gz MMDVBDYYAOHCBG-UHFFFAOYSA-N -1 3 248.307 1.664 50 0 BDAAHM COC(=O)c1cc(-c2sc(C)nc2C)n[n-]1 ZINC000067172504 383912823 /nfs/dbraw/zinc/91/28/23/383912823.db2.gz HBRSOKDIRIEUAN-UHFFFAOYSA-N -1 3 237.284 1.937 50 0 BDAAHM COC(=O)c1cc(-c2sc(C)nc2C)[n-]n1 ZINC000067172504 383912831 /nfs/dbraw/zinc/91/28/31/383912831.db2.gz HBRSOKDIRIEUAN-UHFFFAOYSA-N -1 3 237.284 1.937 50 0 BDAAHM C[C@H](NC1=NC(C)(C)Cc2ccccc21)C(=O)[O-] ZINC000004008764 384036964 /nfs/dbraw/zinc/03/69/64/384036964.db2.gz ZVYICXMIPNSFIA-VIFPVBQESA-N -1 3 246.310 1.831 50 0 biogenic BDAAHM Cc1cc(C)c([C@@H]2NC(=O)[N-]C2=O)c(C)c1 ZINC000005724754 384127709 /nfs/dbraw/zinc/12/77/09/384127709.db2.gz ZVIZOUKNMRFWJP-JTQLQIEISA-N -1 3 218.256 1.492 50 0 BDAAHM CN(C)CCOc1ccccc1C(=O)[O-] ZINC000006678080 384163022 /nfs/dbraw/zinc/16/30/22/384163022.db2.gz JZLYEZGHBQFRLU-UHFFFAOYSA-N -1 3 209.245 1.325 50 0 BDAAHM O=C1[N-]c2ccc(C(F)(F)F)cc2C1=O ZINC000016159526 384453670 /nfs/dbraw/zinc/45/36/70/384453670.db2.gz WODYULWWVAMDCP-UHFFFAOYSA-N -1 3 215.130 1.840 50 0 BDAAHM COc1c[n-]c(C(=O)Nc2ccccn2)cc1=O ZINC000061720543 384689955 /nfs/dbraw/zinc/68/99/55/384689955.db2.gz YQAPVAHUCKEPOG-UHFFFAOYSA-N -1 3 245.238 1.031 50 0 BDAAHM COC(=O)CCC(=O)c1cc(F)ccc1[O-] ZINC000082724514 384770478 /nfs/dbraw/zinc/77/04/78/384770478.db2.gz ISDXFYCDDXHTBH-UHFFFAOYSA-N -1 3 226.203 1.667 50 0 BDAAHM COC(=O)c1cc2c(Cl)[n-]cnc-2n1 ZINC000030678572 385026701 /nfs/dbraw/zinc/02/67/01/385026701.db2.gz XMIPXNXFZLDDPZ-UHFFFAOYSA-N -1 3 211.608 1.398 50 0 BDAAHM COC(=O)c1cc2c(Cl)nc[n-]c-2n1 ZINC000030678572 385026710 /nfs/dbraw/zinc/02/67/10/385026710.db2.gz XMIPXNXFZLDDPZ-UHFFFAOYSA-N -1 3 211.608 1.398 50 0 BDAAHM COC(=O)c1cc2c([n-]1)ncnc2Cl ZINC000030678572 385026714 /nfs/dbraw/zinc/02/67/14/385026714.db2.gz XMIPXNXFZLDDPZ-UHFFFAOYSA-N -1 3 211.608 1.398 50 0 BDAAHM O=c1[n-]c(-c2ccon2)nc2cc(F)ccc12 ZINC000096501814 385237760 /nfs/dbraw/zinc/23/77/60/385237760.db2.gz VVDCUVNJRMTXKF-UHFFFAOYSA-N -1 3 231.186 1.717 50 0 BDAAHM CCCCN1C(=O)N([O-])C(C)(C)[C@@]1(C)O ZINC000015898212 386842964 /nfs/dbraw/zinc/84/29/64/386842964.db2.gz MITNJEHCDLPYTC-SNVBAGLBSA-N -1 3 216.281 1.400 50 0 BDAAHM CCN(CC)CC(=O)Nc1ccc([O-])cc1F ZINC000097236968 387467625 /nfs/dbraw/zinc/46/76/25/387467625.db2.gz PDKWEZWSTUYWNX-UHFFFAOYSA-N -1 3 240.278 1.812 50 0 BDAAHM CCONC(=O)c1cccc(OC)c1[O-] ZINC000070275240 388436486 /nfs/dbraw/zinc/43/64/86/388436486.db2.gz PGKSXZQQAJKVAM-UHFFFAOYSA-N -1 3 211.217 1.082 50 0 BDAAHM O=C(CCc1ccco1)Nc1ncccc1[O-] ZINC000095946966 388794282 /nfs/dbraw/zinc/79/42/82/388794282.db2.gz VEFLVHAQNIPZPY-UHFFFAOYSA-N -1 3 232.239 1.952 50 0 BDAAHM Cc1cc([O-])ccc1C(=O)N[C@H]1CCC[C@H]1CO ZINC000095976677 388797851 /nfs/dbraw/zinc/79/78/51/388797851.db2.gz URYOTCCVDHPYFR-GWCFXTLKSA-N -1 3 249.310 1.591 50 0 BDAAHM CCCn1cc(NC(=O)[N-]c2ncnn2C)cn1 ZINC000095977097 388798059 /nfs/dbraw/zinc/79/80/59/388798059.db2.gz PBGYVGQYTRXQIH-UHFFFAOYSA-N -1 3 249.278 1.066 50 0 BDAAHM CCOCc1nnc([N-]Cc2cccn2C)o1 ZINC000095992356 388800972 /nfs/dbraw/zinc/80/09/72/388800972.db2.gz VPHHAAUXTRQXER-UHFFFAOYSA-N -1 3 236.275 1.557 50 0 BDAAHM O=C(Nc1nnc(-c2ccccn2)[n-]1)C1CCC1 ZINC000047343355 409893612 /nfs/dbraw/zinc/89/36/12/409893612.db2.gz RYECVGZXYCKKPO-UHFFFAOYSA-N -1 3 243.270 1.605 50 0 BDAAHM O=C(Nc1nc(-c2ccccn2)n[n-]1)C1CCC1 ZINC000047343355 409893621 /nfs/dbraw/zinc/89/36/21/409893621.db2.gz RYECVGZXYCKKPO-UHFFFAOYSA-N -1 3 243.270 1.605 50 0 BDAAHM O=C(Nc1n[n-]c(-c2ccccn2)n1)C1CCC1 ZINC000047343355 409893629 /nfs/dbraw/zinc/89/36/29/409893629.db2.gz RYECVGZXYCKKPO-UHFFFAOYSA-N -1 3 243.270 1.605 50 0 BDAAHM CC(C)Oc1ccccc1CNCC(=O)[O-] ZINC000037250821 167311224 /nfs/dbraw/zinc/31/12/24/167311224.db2.gz SMLCORIEEWWPRE-UHFFFAOYSA-N -1 3 223.272 1.648 50 0 BDAAHM CCNC(=S)NN=c1[n-]ncc2ccccc21 ZINC000013684438 170105947 /nfs/dbraw/zinc/10/59/47/170105947.db2.gz LNBNLTRDQFABLX-UHFFFAOYSA-N -1 3 247.327 1.441 50 0 BDAAHM CCOC(=O)COC(=O)c1ccc([O-])cc1 ZINC000002313285 170228038 /nfs/dbraw/zinc/22/80/38/170228038.db2.gz KSJGJXWJEDHPLZ-UHFFFAOYSA-N -1 3 224.212 1.112 50 0 BDAAHM CCOC(=O)Cc1nnc(-c2ccco2)[n-]1 ZINC000032501658 170235833 /nfs/dbraw/zinc/23/58/33/170235833.db2.gz IWWOVJIXHRVWBM-UHFFFAOYSA-N -1 3 221.216 1.170 50 0 BDAAHM CCOC(=O)Cc1n[n-]c(-c2ccco2)n1 ZINC000032501658 170235835 /nfs/dbraw/zinc/23/58/35/170235835.db2.gz IWWOVJIXHRVWBM-UHFFFAOYSA-N -1 3 221.216 1.170 50 0 BDAAHM CCOC(=O)Cc1nc(-c2ccco2)n[n-]1 ZINC000032501658 170235836 /nfs/dbraw/zinc/23/58/36/170235836.db2.gz IWWOVJIXHRVWBM-UHFFFAOYSA-N -1 3 221.216 1.170 50 0 BDAAHM CCOC([O-])=NC(=S)NCc1cccs1 ZINC000002144157 170240925 /nfs/dbraw/zinc/24/09/25/170240925.db2.gz LIWKLEGRUCGPJA-UHFFFAOYSA-N -1 3 244.341 1.869 50 0 BDAAHM CCOC(=O)[N-]C(=S)NCc1cccs1 ZINC000002144157 170240927 /nfs/dbraw/zinc/24/09/27/170240927.db2.gz LIWKLEGRUCGPJA-UHFFFAOYSA-N -1 3 244.341 1.869 50 0 BDAAHM CCOC([O-])=NC(=S)N1CCCC1 ZINC000000172716 170241277 /nfs/dbraw/zinc/24/12/77/170241277.db2.gz QTNVDVQOFXZZOP-UHFFFAOYSA-N -1 3 202.279 1.113 50 0 BDAAHM CCOC(=O)[N-]C(=S)N1CCCC1 ZINC000000172716 170241278 /nfs/dbraw/zinc/24/12/78/170241278.db2.gz QTNVDVQOFXZZOP-UHFFFAOYSA-N -1 3 202.279 1.113 50 0 BDAAHM CCOC(=O)c1cc(C(F)(F)F)n[n-]1 ZINC000000077581 170291825 /nfs/dbraw/zinc/29/18/25/170291825.db2.gz AKFFNTKRAYWFRN-UHFFFAOYSA-N -1 3 208.139 1.605 50 0 BDAAHM CCOC(=O)c1cc(C(F)(F)F)[n-]n1 ZINC000000077581 170291827 /nfs/dbraw/zinc/29/18/27/170291827.db2.gz AKFFNTKRAYWFRN-UHFFFAOYSA-N -1 3 208.139 1.605 50 0 BDAAHM CCOC(=O)c1cc([O-])cc(C(=O)OCC)c1 ZINC000000391307 170292950 /nfs/dbraw/zinc/29/29/50/170292950.db2.gz PUZBTHGPBGQFLW-UHFFFAOYSA-N -1 3 238.239 1.746 50 0 BDAAHM CCOC(=O)c1cc2c([n-]1)C(=O)CCC2 ZINC000000382877 170293506 /nfs/dbraw/zinc/29/35/06/170293506.db2.gz FRUNPDDVIUSYEQ-UHFFFAOYSA-N -1 3 207.229 1.710 50 0 BDAAHM CCOC(=O)c1nnc(-c2ccncc2)[n-]1 ZINC000070916282 170306523 /nfs/dbraw/zinc/30/65/23/170306523.db2.gz UJKRJSJBLVQOCT-UHFFFAOYSA-N -1 3 218.216 1.043 50 0 BDAAHM CCOC(=O)c1nc(-c2ccncc2)n[n-]1 ZINC000070916282 170306525 /nfs/dbraw/zinc/30/65/25/170306525.db2.gz UJKRJSJBLVQOCT-UHFFFAOYSA-N -1 3 218.216 1.043 50 0 BDAAHM CC[C@@](C)(N)c1nc2c(c(=O)[n-]1)CCCCC2 ZINC000071372434 171171983 /nfs/dbraw/zinc/17/19/83/171171983.db2.gz BLGONPLFKWQUFD-CYBMUJFWSA-N -1 3 235.331 1.623 50 0 BDAAHM CCn1cnc2cc([N-]S(C)(=O)=O)ccc21 ZINC000020215444 172232967 /nfs/dbraw/zinc/23/29/67/172232967.db2.gz LFEOBARSZJDOJT-UHFFFAOYSA-N -1 3 239.300 1.428 50 0 BDAAHM COc1ccc(C(=O)NCC(F)(F)F)c([O-])c1 ZINC000019838977 175059083 /nfs/dbraw/zinc/05/90/83/175059083.db2.gz VVMGARNXQUKFIL-UHFFFAOYSA-N -1 3 249.188 1.693 50 0 BDAAHM COc1ccc2c(c1)O[C@](O)(C(F)F)C=C2[O-] ZINC000000062766 175213274 /nfs/dbraw/zinc/21/32/74/175213274.db2.gz IOHMZHGQYXEGIE-NSHDSACASA-N -1 3 244.193 1.614 50 0 BDAAHM C[C@@H]1CCC[C@@H]1NC(=O)c1ccc2n[n-]nc2c1 ZINC000084691763 176130804 /nfs/dbraw/zinc/13/08/04/176130804.db2.gz SFBXJNAMANYWNR-SCZZXKLOSA-N -1 3 244.298 1.876 50 0 BDAAHM C[C@H](Nc1c[nH]c(=O)[n-]c1=O)c1ccccc1 ZINC000004487877 176931235 /nfs/dbraw/zinc/93/12/35/176931235.db2.gz PVIKSBZFUSEAMF-QMMMGPOBSA-N -1 3 231.255 1.236 50 0 BDAAHM CO[N-]C(=O)Cc1ccc(-n2cccc2)cc1 ZINC000047430982 491070104 /nfs/dbraw/zinc/07/01/04/491070104.db2.gz YCSVJWZARAMHOD-UHFFFAOYSA-N -1 3 230.267 1.697 50 0 BDAAHM Cc1cc(NN)nc(-c2ccccc2[O-])n1 ZINC000000275518 178177705 /nfs/dbraw/zinc/17/77/05/178177705.db2.gz GQTRGNQVUCOOHT-UHFFFAOYSA-N -1 3 216.244 1.443 50 0 BDAAHM CC1(C)C(=O)[N-]C(=O)N1C(=O)c1ccccc1 ZINC000000199217 342680091 /nfs/dbraw/zinc/68/00/91/342680091.db2.gz HKHHUXCFTMSKOD-UHFFFAOYSA-N -1 3 232.239 1.157 50 0 BDAAHM CCCCC(=O)Nc1ccc2c(c1)C(=O)[N-]C2=O ZINC000004263837 342745633 /nfs/dbraw/zinc/74/56/33/342745633.db2.gz AGJQRADZAKYVCI-UHFFFAOYSA-N -1 3 246.266 1.699 50 0 BDAAHM FC(F)Oc1ccc(-c2nnn[n-]2)cc1 ZINC000002537659 342723324 /nfs/dbraw/zinc/72/33/24/342723324.db2.gz RUBKYAZIXMYFTQ-UHFFFAOYSA-N -1 3 212.159 1.468 50 0 BDAAHM FC(F)Oc1ccc(-c2nn[n-]n2)cc1 ZINC000002537659 342723325 /nfs/dbraw/zinc/72/33/25/342723325.db2.gz RUBKYAZIXMYFTQ-UHFFFAOYSA-N -1 3 212.159 1.468 50 0 BDAAHM O=C1[N-]C(=O)[C@]2(CCCc3sccc32)N1 ZINC000002635392 342726183 /nfs/dbraw/zinc/72/61/83/342726183.db2.gz CWFRYKWJIHQOFY-SNVBAGLBSA-N -1 3 222.269 1.119 50 0 BDAAHM CCCCOc1ccc([C@@H](N)C(=O)[O-])cc1 ZINC000003676960 342736370 /nfs/dbraw/zinc/73/63/70/342736370.db2.gz AABZHBFPYHWDDQ-LLVKDONJSA-N -1 3 223.272 1.950 50 0 BDAAHM CC(C)(C)[N-]S(=O)(=O)c1ccc(Cl)nc1 ZINC000005120550 342758407 /nfs/dbraw/zinc/75/84/07/342758407.db2.gz IMOXXBWDLRALIO-UHFFFAOYSA-N -1 3 248.735 1.812 50 0 BDAAHM O=c1[n-]c(CO)nc2c3ccccc3oc21 ZINC000008579415 342839280 /nfs/dbraw/zinc/83/92/80/342839280.db2.gz ZLIJLMXIWHLVFS-UHFFFAOYSA-N -1 3 216.196 1.162 50 0 biogenic BDAAHM O=S(=O)([N-]CC1CC1)c1cccs1 ZINC000012553232 398310905 /nfs/dbraw/zinc/31/09/05/398310905.db2.gz QCEQBDSZJOFBAD-UHFFFAOYSA-N -1 3 217.315 1.436 50 0 BDAAHM COc1c([O-])cc2oc(=O)ccc2c1OC ZINC000014776047 342886838 /nfs/dbraw/zinc/88/68/38/342886838.db2.gz DVBPETFXQYSHLJ-UHFFFAOYSA-N -1 3 222.196 1.516 50 0 biogenic,in-vitro BDAAHM CCN1CCN(Cc2cccc(C(=O)[O-])c2)CC1 ZINC000019201151 342943348 /nfs/dbraw/zinc/94/33/48/342943348.db2.gz WVPVMILHHLRMOK-UHFFFAOYSA-N -1 3 248.326 1.522 50 0 BDAAHM CCc1ccc(-n2nnc3c2nc[n-]c3=O)cc1 ZINC000019723842 342954480 /nfs/dbraw/zinc/95/44/80/342954480.db2.gz VDTDVHPDPWGISL-UHFFFAOYSA-N -1 3 241.254 1.066 50 0 BDAAHM Cc1ccc([O-])c(C(=O)N2C[C@H](C)O[C@@H](C)C2)c1 ZINC000019837404 342958955 /nfs/dbraw/zinc/95/89/55/342958955.db2.gz FLORTSPPDNKHLX-QWRGUYRKSA-N -1 3 249.310 1.950 50 0 BDAAHM Cc1ccc([O-])c(C(=O)N2C[C@@H](C)O[C@H](C)C2)c1 ZINC000019837400 342959072 /nfs/dbraw/zinc/95/90/72/342959072.db2.gz FLORTSPPDNKHLX-GHMZBOCLSA-N -1 3 249.310 1.950 50 0 BDAAHM Cc1ccc([O-])c(C(=O)N2C[C@@H](C)O[C@@H](C)C2)c1 ZINC000019837402 342959186 /nfs/dbraw/zinc/95/91/86/342959186.db2.gz FLORTSPPDNKHLX-PHIMTYICSA-N -1 3 249.310 1.950 50 0 BDAAHM Cc1nc(CN[C@@H](C(=O)[O-])C(C)C)cs1 ZINC000020284351 342980308 /nfs/dbraw/zinc/98/03/08/342980308.db2.gz YRENBAWBOHWNLK-SECBINFHSA-N -1 3 228.317 1.650 50 0 BDAAHM O=C([O-])[C@H]1CCN(Cc2cccc(F)c2)C1 ZINC000020357916 342983631 /nfs/dbraw/zinc/98/36/31/342983631.db2.gz UWKBXDCMKAXKNE-JTQLQIEISA-N -1 3 223.247 1.732 50 0 BDAAHM N[C@@H](CC(=O)[O-])c1ccc(F)c(F)c1F ZINC000031775974 343224046 /nfs/dbraw/zinc/22/40/46/343224046.db2.gz VFDYOXDGOOASSJ-LURJTMIESA-N -1 3 219.162 1.578 50 0 BDAAHM O=C1CN(/C=C/c2ccccc2)C(=O)[N-]1 ZINC000032627183 343239134 /nfs/dbraw/zinc/23/91/34/343239134.db2.gz WEZLYFZSOOMMJI-VOTSOKGWSA-N -1 3 202.213 1.209 50 0 BDAAHM COc1ccc(Cc2sc(N)nc2O)cc1 ZINC000018209171 187251635 /nfs/dbraw/zinc/25/16/35/187251635.db2.gz DYULVWDIPYTGTJ-VIFPVBQESA-N -1 3 236.296 1.194 50 0 BDAAHM Cc1cc(=O)[n-]c(-c2cccc(F)c2)n1 ZINC000036755024 187259367 /nfs/dbraw/zinc/25/93/67/187259367.db2.gz IFENKJDDOKMXEK-UHFFFAOYSA-N -1 3 204.204 1.884 50 0 BDAAHM O=C([O-])[C@H]1c2nc[nH]c2CCN1Cc1ccoc1 ZINC000072462583 187276848 /nfs/dbraw/zinc/27/68/48/187276848.db2.gz FAUYUEYKBBURSQ-LLVKDONJSA-N -1 3 247.254 1.187 50 0 BDAAHM COc1cc([O-])c2c(=O)cc(C)oc2c1O ZINC000098176382 344395005 /nfs/dbraw/zinc/39/50/05/344395005.db2.gz BKQAYUHMNRDJTR-UHFFFAOYSA-N -1 3 222.196 1.521 50 0 BDAAHM COc1cc(=O)c2c([O-])cc(C)oc-2c1O ZINC000098176382 344395006 /nfs/dbraw/zinc/39/50/06/344395006.db2.gz BKQAYUHMNRDJTR-UHFFFAOYSA-N -1 3 222.196 1.521 50 0 BDAAHM CCOc1ccccc1CN(C)[C@H](C)C(=O)[O-] ZINC000033465957 344758461 /nfs/dbraw/zinc/75/84/61/344758461.db2.gz UDUZRDASCMCLFD-SNVBAGLBSA-N -1 3 237.299 1.990 50 0 BDAAHM Cc1cc(=O)[n-]c(NCc2ccc(F)cc2)n1 ZINC000005183577 345813297 /nfs/dbraw/zinc/81/32/97/345813297.db2.gz CCBBKGCEMPLFAB-UHFFFAOYSA-N -1 3 233.246 1.830 50 0 BDAAHM C[C@H](c1ccccc1)n1c(=O)[n-][nH]c1=S ZINC000000154300 346401081 /nfs/dbraw/zinc/40/10/81/346401081.db2.gz HQDYIZQFEIKIFZ-SSDOTTSWSA-N -1 3 221.285 1.843 50 0 BDAAHM Cc1cc(=O)[n-]c(NC2CCCCC2)n1 ZINC000005956986 346633542 /nfs/dbraw/zinc/63/35/42/346633542.db2.gz NNQUCVBLPQBNAO-UHFFFAOYSA-N -1 3 207.277 1.823 50 0 BDAAHM Cc1ccccc1[C@@]1(C)NC(=O)[N-]C1=O ZINC000022172226 179332842 /nfs/dbraw/zinc/33/28/42/179332842.db2.gz ISQYMAJQGFCFJW-LLVKDONJSA-N -1 3 204.229 1.050 50 0 BDAAHM Cc1nc2c(=O)n(C)c(=S)nc-2[n-]c1C ZINC000006556466 180059583 /nfs/dbraw/zinc/05/95/83/180059583.db2.gz SIUDFWSGMJDWLI-UHFFFAOYSA-N -1 3 222.273 1.003 50 0 BDAAHM Cc1nc2ccc([N-]S(C)(=O)=O)cc2o1 ZINC000001384462 180096470 /nfs/dbraw/zinc/09/64/70/180096470.db2.gz HEEUKDOWPWWLIV-UHFFFAOYSA-N -1 3 226.257 1.508 50 0 BDAAHM COc1cc([O-])c(C=O)c(OC)c1OC ZINC000014725481 362985338 /nfs/dbraw/zinc/98/53/38/362985338.db2.gz UZKDLTZUNKKEGE-UHFFFAOYSA-N -1 3 212.201 1.231 50 0 biogenic,in-vitro BDAAHM N[C@H](CC(=O)[O-])c1cc(Cl)cs1 ZINC000002387394 363147062 /nfs/dbraw/zinc/14/70/62/363147062.db2.gz UDYZFBYIZVGGDU-RXMQYKEDSA-N -1 3 205.666 1.876 50 0 BDAAHM COc1c([O-])cc(C(F)(F)F)[nH]c1=O ZINC000047218612 355367896 /nfs/dbraw/zinc/36/78/96/355367896.db2.gz OZRLWNDCIAEKFD-UHFFFAOYSA-N -1 3 209.123 1.108 50 0 BDAAHM Nc1ccc(-c2nc3c[nH]cc(N)c-3n2)c([O-])c1 ZINC000075273197 356933371 /nfs/dbraw/zinc/93/33/71/356933371.db2.gz RICCMTNRWFDUNS-UHFFFAOYSA-N -1 3 241.254 1.495 50 0 BDAAHM NC(=O)c1cc([O-])ccc1C(F)(F)F ZINC000095723001 181290901 /nfs/dbraw/zinc/29/09/01/181290901.db2.gz TVWCJJTUBONMMR-UHFFFAOYSA-N -1 3 205.135 1.510 50 0 BDAAHM NC(=O)c1cc(=S)[n-]c2ccccc21 ZINC000014113231 181291854 /nfs/dbraw/zinc/29/18/54/181291854.db2.gz OKQISXFAPCTLQX-UHFFFAOYSA-N -1 3 204.254 1.622 50 0 BDAAHM COC(=O)Cc1ccc(Br)cc1[O-] ZINC000138988469 358909161 /nfs/dbraw/zinc/90/91/61/358909161.db2.gz XBOMCEKGANOYMU-UHFFFAOYSA-N -1 3 245.072 1.870 50 0 BDAAHM O=c1[n-]c(Br)cnc1NC1CCC1 ZINC000142590118 368392459 /nfs/dbraw/zinc/39/24/59/368392459.db2.gz NXOFMUWKLAGRLV-UHFFFAOYSA-N -1 3 244.092 1.497 50 0 BDAAHM Cc1cnc(C(=O)Nc2ncccc2[O-])cn1 ZINC000021901771 371502606 /nfs/dbraw/zinc/50/26/06/371502606.db2.gz BLVRVCFFGDUBNZ-UHFFFAOYSA-N -1 3 230.227 1.138 50 0 BDAAHM O=C(COC(=O)c1ccc([O-])cc1)c1ccc[nH]1 ZINC000003347742 371964112 /nfs/dbraw/zinc/96/41/12/371964112.db2.gz QMNHEXIXQYGQHH-UHFFFAOYSA-N -1 3 245.234 1.760 50 0 BDAAHM Cc1ccc(Nc2cc(=O)[n-]c(N)n2)cc1 ZINC000008617741 372808305 /nfs/dbraw/zinc/80/83/05/372808305.db2.gz NQSKGMQUZATMGZ-UHFFFAOYSA-N -1 3 216.244 1.404 50 0 BDAAHM O=C(Nc1cc([O-])cc(F)c1)c1ccon1 ZINC000095979238 182349951 /nfs/dbraw/zinc/34/99/51/182349951.db2.gz NIDIMTVHSAGBSL-UHFFFAOYSA-N -1 3 222.175 1.772 50 0 BDAAHM O=C(Nc1cc(F)ccc1[O-])[C@@H]1CCCO1 ZINC000132131882 182350124 /nfs/dbraw/zinc/35/01/24/182350124.db2.gz LLPYFKILVUVASS-JTQLQIEISA-N -1 3 225.219 1.649 50 0 BDAAHM O=C(Nc1cccc(O)c1)c1[n-]nnc1Cl ZINC000004476244 182372109 /nfs/dbraw/zinc/37/21/09/182372109.db2.gz QICQEDHXRCLKOD-UHFFFAOYSA-N -1 3 238.634 1.416 50 0 BDAAHM O=C(Nc1cccc(O)c1)c1nn[n-]c1Cl ZINC000004476244 182372112 /nfs/dbraw/zinc/37/21/12/182372112.db2.gz QICQEDHXRCLKOD-UHFFFAOYSA-N -1 3 238.634 1.416 50 0 BDAAHM O=C(Nc1cccc(O)c1)c1n[n-]nc1Cl ZINC000004476244 182372114 /nfs/dbraw/zinc/37/21/14/182372114.db2.gz QICQEDHXRCLKOD-UHFFFAOYSA-N -1 3 238.634 1.416 50 0 BDAAHM O=C(Nc1ccccc1[O-])c1cc[nH]n1 ZINC000048029689 182380905 /nfs/dbraw/zinc/38/09/05/182380905.db2.gz SWIOULJTZZNKRS-UHFFFAOYSA-N -1 3 203.201 1.368 50 0 BDAAHM O=C([N-]c1ccon1)c1cc(C2CC2)on1 ZINC000038680076 182388693 /nfs/dbraw/zinc/38/86/93/182388693.db2.gz XZIFRTAKFOROGC-UHFFFAOYSA-N -1 3 219.200 1.792 50 0 BDAAHM CC[N-]S(=O)(=O)c1ccccc1F ZINC000037022052 170136836 /nfs/dbraw/zinc/13/68/36/170136836.db2.gz JSDCKRRVIUDCSX-UHFFFAOYSA-N -1 3 203.238 1.124 50 0 BDAAHM O=C([O-])c1ccccc1OCCN1CCCC1 ZINC000011800069 182582436 /nfs/dbraw/zinc/58/24/36/182582436.db2.gz QYJLYFQFEIBTAJ-UHFFFAOYSA-N -1 3 235.283 1.859 50 0 BDAAHM S=c1nc2ccccc2c(Nn2cnnc2)[n-]1 ZINC000000425521 183314355 /nfs/dbraw/zinc/31/43/55/183314355.db2.gz PYESAUZRUQIWIX-UHFFFAOYSA-N -1 3 244.283 1.759 50 0 BDAAHM c1ccc(-c2nnc(-c3ccccn3)[n-]2)nc1 ZINC000001761361 183382648 /nfs/dbraw/zinc/38/26/48/183382648.db2.gz TUASFNZQWJGIHZ-UHFFFAOYSA-N -1 3 223.239 1.929 50 0 BDAAHM c1ccc(-c2n[n-]c(-c3ccccn3)n2)nc1 ZINC000001761361 183382649 /nfs/dbraw/zinc/38/26/49/183382649.db2.gz TUASFNZQWJGIHZ-UHFFFAOYSA-N -1 3 223.239 1.929 50 0 BDAAHM CCC[N-]S(=O)(=O)c1ccccc1F ZINC000003374379 169273434 /nfs/dbraw/zinc/27/34/34/169273434.db2.gz LVTLGYOTDDMIHD-UHFFFAOYSA-N -1 3 217.265 1.514 50 0 BDAAHM O=C([O-])C1(O)CCN(Cc2ccccc2)CC1 ZINC000037594161 383985660 /nfs/dbraw/zinc/98/56/60/383985660.db2.gz AFPNLFVPVQRYFL-UHFFFAOYSA-N -1 3 235.283 1.098 50 0 BDAAHM O=C1[N-]c2ccc(Br)cc2C1=O ZINC000002041212 383945746 /nfs/dbraw/zinc/94/57/46/383945746.db2.gz MBVCESWADCIXJN-UHFFFAOYSA-N -1 3 226.029 1.584 50 0 biogenic,in-vitro BDAAHM COC(=O)c1[n-]c2cc(OC)ccc2c1C=O ZINC000002527011 383971133 /nfs/dbraw/zinc/97/11/33/383971133.db2.gz CSTAQZMFVOKNJA-UHFFFAOYSA-N -1 3 233.223 1.776 50 0 BDAAHM C[C@]1(c2cc3ccccc3o2)NC(=O)[N-]C1=O ZINC000004218737 384048403 /nfs/dbraw/zinc/04/84/03/384048403.db2.gz WAZFZKBDOVMOBA-GFCCVEGCSA-N -1 3 230.223 1.487 50 0 BDAAHM COC(=O)c1c(C)[n-]nc1-c1snnc1C ZINC000013125377 384350521 /nfs/dbraw/zinc/35/05/21/384350521.db2.gz XAWSNHPXHQNVLR-UHFFFAOYSA-N -1 3 238.272 1.332 50 0 BDAAHM COC(=O)c1c(C)n[n-]c1-c1snnc1C ZINC000013125377 384350527 /nfs/dbraw/zinc/35/05/27/384350527.db2.gz XAWSNHPXHQNVLR-UHFFFAOYSA-N -1 3 238.272 1.332 50 0 BDAAHM COC(=O)c1cc(-c2oc(C)nc2C)n[n-]1 ZINC000015086056 384417865 /nfs/dbraw/zinc/41/78/65/384417865.db2.gz VAVAHDZIZDCQSB-UHFFFAOYSA-N -1 3 221.216 1.468 50 0 BDAAHM COC(=O)c1cc(-c2oc(C)nc2C)[n-]n1 ZINC000015086056 384417868 /nfs/dbraw/zinc/41/78/68/384417868.db2.gz VAVAHDZIZDCQSB-UHFFFAOYSA-N -1 3 221.216 1.468 50 0 BDAAHM C[C@](N)(C(=O)[O-])c1ccc(C(F)(F)F)cc1 ZINC000019477666 384526068 /nfs/dbraw/zinc/52/60/68/384526068.db2.gz YYBFUYCZERJTQH-SECBINFHSA-N -1 3 233.189 1.964 50 0 biogenic BDAAHM CCCCN(CC)C(=O)c1cc(C)nc(=O)[n-]1 ZINC000084744387 384766780 /nfs/dbraw/zinc/76/67/80/384766780.db2.gz QNUNEOAZXKSDMG-UHFFFAOYSA-N -1 3 237.303 1.341 50 0 BDAAHM c1ccc2c(c1)cccc2Cc1nnn[n-]1 ZINC000004853928 385618497 /nfs/dbraw/zinc/61/84/97/385618497.db2.gz JSMCZPDNYGAZSO-UHFFFAOYSA-N -1 3 210.240 1.944 50 0 BDAAHM c1ccc2c(c1)cccc2Cc1nn[n-]n1 ZINC000004853928 385618501 /nfs/dbraw/zinc/61/85/01/385618501.db2.gz JSMCZPDNYGAZSO-UHFFFAOYSA-N -1 3 210.240 1.944 50 0 BDAAHM O=c1[n-]cncc1-c1nc(-c2cccs2)no1 ZINC000221630291 386013468 /nfs/dbraw/zinc/01/34/68/386013468.db2.gz HJHCYOLVBALYMD-UHFFFAOYSA-N -1 3 246.251 1.548 50 0 BDAAHM C[C@]12CC(=O)N[C@H]1N=C(c1ccccc1[O-])C2 ZINC000004108645 386174333 /nfs/dbraw/zinc/17/43/33/386174333.db2.gz QUGAYZSPDUEXDT-OLZOCXBDSA-N -1 3 230.267 1.437 50 0 BDAAHM CCC1(C[N-]S(=O)(=O)c2conc2C)CC1 ZINC000585115464 386666786 /nfs/dbraw/zinc/66/67/86/386666786.db2.gz BINORGLXUIOXAD-UHFFFAOYSA-N -1 3 244.316 1.452 50 0 BDAAHM CCCCNC(=O)Nc1ccc(N)cc1[O-] ZINC000002170702 387240877 /nfs/dbraw/zinc/24/08/77/387240877.db2.gz BELUYWADOSQWCN-UHFFFAOYSA-N -1 3 223.276 1.896 50 0 BDAAHM C[C@H](NC(=O)c1cncc(=O)[n-]1)C1=CCCCC1 ZINC000426689201 387585465 /nfs/dbraw/zinc/58/54/65/387585465.db2.gz KMLRWCXZUSHJLD-VIFPVBQESA-N -1 3 247.298 1.389 50 0 BDAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(C)C ZINC000007212631 387706643 /nfs/dbraw/zinc/70/66/43/387706643.db2.gz HOZNEKKUBZOBEY-ZETCQYMHSA-N -1 3 246.332 1.614 50 0 BDAAHM CCOCCS[C@@H](C)c1nc(C)cc(=O)[n-]1 ZINC000095970933 388797893 /nfs/dbraw/zinc/79/78/93/388797893.db2.gz ZFNKFWDAOOJBST-VIFPVBQESA-N -1 3 242.344 1.909 50 0 BDAAHM O=C([O-])CCN1CCN(c2ccccc2)CC1 ZINC000001561656 132314173 /nfs/dbraw/zinc/31/41/73/132314173.db2.gz JUXGOBSASOVDKO-UHFFFAOYSA-N -1 3 234.299 1.283 50 0 BDAAHM O=c1[n-]c(N2CCCCC2)nc2c1CCCC2 ZINC000008606836 132318878 /nfs/dbraw/zinc/31/88/78/132318878.db2.gz WWJZPDZHIQEJKN-UHFFFAOYSA-N -1 3 233.315 1.639 50 0 BDAAHM S=c1[n-]c2ccccc2nc1N1CCOCC1 ZINC000010434975 132319533 /nfs/dbraw/zinc/31/95/33/132319533.db2.gz BFUCUUYMSDTOAI-UHFFFAOYSA-N -1 3 247.323 1.755 50 0 BDAAHM O=C(Nc1ncccc1[O-])[C@H]1C[C@@H]1C(F)F ZINC000336115038 134088257 /nfs/dbraw/zinc/08/82/57/134088257.db2.gz XEJYSWUYESQQKP-WDSKDSINSA-N -1 3 228.198 1.627 50 0 BDAAHM O=C([O-])[C@H](c1ccccc1)N1CCSCC1 ZINC000020551411 397966738 /nfs/dbraw/zinc/96/67/38/397966738.db2.gz WGXRXRGHKXSFNQ-NSHDSACASA-N -1 3 237.324 1.861 50 0 BDAAHM Cn1nccc1C(=O)Nc1ccccc1[O-] ZINC000063536692 397969879 /nfs/dbraw/zinc/96/98/79/397969879.db2.gz YAMGPYMZFXCHGK-UHFFFAOYSA-N -1 3 217.228 1.378 50 0 BDAAHM CC(C)Oc1ccc([C@@H]2NC(=O)[N-]C2=O)cc1 ZINC000000207367 167300919 /nfs/dbraw/zinc/30/09/19/167300919.db2.gz CPXJADQXKOAHOP-JTQLQIEISA-N -1 3 234.255 1.354 50 0 BDAAHM CCOC(=O)c1c[n-]c(C(=O)OCC)c1 ZINC000039271253 170289658 /nfs/dbraw/zinc/28/96/58/170289658.db2.gz SQDULIUHZHMBIC-UHFFFAOYSA-N -1 3 211.217 1.368 50 0 BDAAHM CCOC(=O)c1cc(Br)n[n-]1 ZINC000072190598 170290438 /nfs/dbraw/zinc/29/04/38/170290438.db2.gz WTWIBLHEPZYWRK-UHFFFAOYSA-N -1 3 219.038 1.349 50 0 BDAAHM CCOC(=O)c1cc(Br)[n-]n1 ZINC000072190598 170290439 /nfs/dbraw/zinc/29/04/39/170290439.db2.gz WTWIBLHEPZYWRK-UHFFFAOYSA-N -1 3 219.038 1.349 50 0 BDAAHM CCOC(=O)c1cccc([N-]S(C)(=O)=O)c1 ZINC000000030995 170298801 /nfs/dbraw/zinc/29/88/01/170298801.db2.gz WQODBAJDFZPKSG-UHFFFAOYSA-N -1 3 243.284 1.235 50 0 BDAAHM COc1ccc(C(=O)N2CCCC2)c([O-])c1 ZINC000012884495 175055943 /nfs/dbraw/zinc/05/59/43/175055943.db2.gz MQFAUWUXQZFXJA-UHFFFAOYSA-N -1 3 221.256 1.637 50 0 BDAAHM COc1ccc(C)cc1Cc1nnn[n-]1 ZINC000050705260 175076862 /nfs/dbraw/zinc/07/68/62/175076862.db2.gz WKEVHYHTWSAKRJ-UHFFFAOYSA-N -1 3 204.233 1.108 50 0 BDAAHM COc1ccc(C)cc1Cc1nn[n-]n1 ZINC000050705260 175076864 /nfs/dbraw/zinc/07/68/64/175076864.db2.gz WKEVHYHTWSAKRJ-UHFFFAOYSA-N -1 3 204.233 1.108 50 0 BDAAHM COc1ccc2c(c1)CCC[C@]21NC(=O)[N-]C1=O ZINC000003268218 175208495 /nfs/dbraw/zinc/20/84/95/175208495.db2.gz ZMFQWIPCIBDUFU-ZDUSSCGKSA-N -1 3 246.266 1.066 50 0 BDAAHM COc1ccccc1CN(CC(=O)[O-])C1CC1 ZINC000033465325 175325839 /nfs/dbraw/zinc/32/58/39/175325839.db2.gz ARHMRFBQUKBCTH-UHFFFAOYSA-N -1 3 235.283 1.744 50 0 BDAAHM C[C@H](OCc1ccccc1)[C@H](N)C(=O)[O-] ZINC000000402723 177021787 /nfs/dbraw/zinc/02/17/87/177021787.db2.gz ONOURAAVVKGJNM-WPRPVWTQSA-N -1 3 209.245 1.004 50 0 BDAAHM C[C@H]1CCCN(C(=O)c2cccc([O-])c2)[C@@H]1CO ZINC000097236832 177095313 /nfs/dbraw/zinc/09/53/13/177095313.db2.gz KUVWOKLGSLETIB-GXFFZTMASA-N -1 3 249.310 1.625 50 0 BDAAHM CC[C@](C)(CCO)NC(=O)c1ccccc1[O-] ZINC000097047585 491124017 /nfs/dbraw/zinc/12/40/17/491124017.db2.gz MNGJSVMVQAQVLL-CYBMUJFWSA-N -1 3 237.299 1.673 50 0 BDAAHM COc1c(=O)cnn(Cc2ccccc2)c1[O-] ZINC000000211306 642758272 /nfs/dbraw/zinc/75/82/72/642758272.db2.gz LQMYOKCSKXMSAG-UHFFFAOYSA-N -1 3 232.239 1.006 50 0 BDAAHM COc1c([O-])cnn(Cc2ccccc2)c1=O ZINC000000211306 642758278 /nfs/dbraw/zinc/75/82/78/642758278.db2.gz LQMYOKCSKXMSAG-UHFFFAOYSA-N -1 3 232.239 1.006 50 0 BDAAHM CC(C)NS(=O)(=O)C=C([O-])c1ccccc1 ZINC000725375638 710755160 /nfs/dbraw/zinc/75/51/60/710755160.db2.gz KJOGEZJOVRSFQO-UHFFFAOYSA-N -1 3 241.312 1.197 50 0 BDAAHM Cc1cc(Cl)ccc1Nc1cnnc(=O)[n-]1 ZINC000011903617 178069475 /nfs/dbraw/zinc/06/94/75/178069475.db2.gz RGRPCKJIOITCAJ-UHFFFAOYSA-N -1 3 236.662 1.870 50 0 BDAAHM O=c1ccc(-c2nc3ccccc3[n-]2)n[nH]1 ZINC000000281223 342682067 /nfs/dbraw/zinc/68/20/67/342682067.db2.gz MGAZGOOHQVSQAS-UHFFFAOYSA-N -1 3 212.212 1.313 50 0 BDAAHM N[C@@H](CC(=O)[O-])c1c(F)cccc1F ZINC000002511677 342721824 /nfs/dbraw/zinc/72/18/24/342721824.db2.gz AGYPPOKFXIOJTJ-ZETCQYMHSA-N -1 3 201.172 1.439 50 0 BDAAHM CC(C)C[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000006741507 342781936 /nfs/dbraw/zinc/78/19/36/342781936.db2.gz FHHQJFFPHFDFBW-UHFFFAOYSA-N -1 3 249.282 1.899 50 0 BDAAHM O=C([O-])c1ccc(CNC[C@H]2CCCO2)cc1 ZINC000010474518 342836585 /nfs/dbraw/zinc/83/65/85/342836585.db2.gz ZDEDVQHLYSGNFB-GFCCVEGCSA-N -1 3 235.283 1.653 50 0 BDAAHM Cc1cc(=O)c2c([n-]n(-c3ccccc3)c2=O)[nH]1 ZINC000016942697 342917547 /nfs/dbraw/zinc/91/75/47/342917547.db2.gz NXRXNXMPGAVMMR-UHFFFAOYSA-N -1 3 241.250 1.316 50 0 BDAAHM Cc1cc(=O)c2c([O-])n(-c3ccccc3)nc2[nH]1 ZINC000016942697 342917548 /nfs/dbraw/zinc/91/75/48/342917548.db2.gz NXRXNXMPGAVMMR-UHFFFAOYSA-N -1 3 241.250 1.316 50 0 BDAAHM Cc1cc(=O)[nH]c2c1c(=O)[n-]n2C(C)C ZINC000005687156 346903738 /nfs/dbraw/zinc/90/37/38/346903738.db2.gz ZRJOTGMDUQQTSF-UHFFFAOYSA-N -1 3 207.233 1.320 50 0 BDAAHM CCc1cc(C(=O)[N-]c2cc(C)on2)no1 ZINC000020191966 342975553 /nfs/dbraw/zinc/97/55/53/342975553.db2.gz CPTKAQJYOIBNJD-UHFFFAOYSA-N -1 3 221.216 1.786 50 0 BDAAHM CC(C)Cn1[n-]c(=O)c2ccccc2c1=O ZINC000024013697 343068338 /nfs/dbraw/zinc/06/83/38/343068338.db2.gz IYDISXQSLCXDJL-UHFFFAOYSA-N -1 3 218.256 1.758 50 0 BDAAHM O=c1cc(-c2ccncc2)[nH]c(=S)[n-]1 ZINC000026420766 343104931 /nfs/dbraw/zinc/10/49/31/343104931.db2.gz RQTQZVFHWWTISL-UHFFFAOYSA-N -1 3 205.242 1.494 50 0 BDAAHM O=c1[n-]c(C23CC4CC(CC(C4)C2)C3)n[nH]1 ZINC000023115180 343140301 /nfs/dbraw/zinc/14/03/01/343140301.db2.gz MADPKGOJYPPPOO-UHFFFAOYSA-N -1 3 219.288 1.978 50 0 BDAAHM CC(C)(C)C(=O)[N-]c1nc(=S)ss1 ZINC000008671159 187248542 /nfs/dbraw/zinc/24/85/42/187248542.db2.gz RUJUORNLIBPCLD-UHFFFAOYSA-N -1 3 234.371 1.967 50 0 BDAAHM CCc1cc(=O)[n-]c(-c2cccc(N)c2)n1 ZINC000032628252 343239011 /nfs/dbraw/zinc/23/90/11/343239011.db2.gz VCGIACRJQWYQEY-UHFFFAOYSA-N -1 3 215.256 1.582 50 0 BDAAHM CN(C)Cc1c[nH]c2ccc(C(=O)[O-])cc12 ZINC000019701934 187252516 /nfs/dbraw/zinc/25/25/16/187252516.db2.gz JGGQJPRYDTUQHH-UHFFFAOYSA-N -1 3 218.256 1.928 50 0 biogenic BDAAHM CC(=O)[N-]OCc1coc(-c2cccs2)n1 ZINC000072311087 343271977 /nfs/dbraw/zinc/27/19/77/343271977.db2.gz BXBDZBZINPPGLR-UHFFFAOYSA-N -1 3 238.268 1.971 50 0 BDAAHM CN(C)[C@]1(C(=O)[O-])CCOc2ccccc21 ZINC000037357545 343343380 /nfs/dbraw/zinc/34/33/80/343343380.db2.gz RXFJHEHCPOOGLF-GFCCVEGCSA-N -1 3 221.256 1.311 50 0 biogenic BDAAHM Fc1cccc(Cl)c1CCc1nnn[n-]1 ZINC000041247440 343417719 /nfs/dbraw/zinc/41/77/19/343417719.db2.gz HASXWOUSLCVRFV-UHFFFAOYSA-N -1 3 226.642 1.777 50 0 BDAAHM Fc1cccc(Cl)c1CCc1nn[n-]n1 ZINC000041247440 343417721 /nfs/dbraw/zinc/41/77/21/343417721.db2.gz HASXWOUSLCVRFV-UHFFFAOYSA-N -1 3 226.642 1.777 50 0 BDAAHM O=c1[n-]c(=O)c2oc(-c3ccccc3)nc2[nH]1 ZINC000041154718 187263858 /nfs/dbraw/zinc/26/38/58/187263858.db2.gz NBZIWSFWHFYOSB-UHFFFAOYSA-N -1 3 229.195 1.284 50 0 BDAAHM CC(C)CONC(=O)c1ccccc1[O-] ZINC000089840298 187274017 /nfs/dbraw/zinc/27/40/17/187274017.db2.gz QWKKWDJPFSKOJE-UHFFFAOYSA-N -1 3 209.245 1.710 50 0 BDAAHM CC(C)(C)c1cc(=O)[n-]c(C(C)(C)N)n1 ZINC000070948583 187275527 /nfs/dbraw/zinc/27/55/27/187275527.db2.gz OPOMPYQIUSVHKV-UHFFFAOYSA-N -1 3 209.293 1.261 50 0 BDAAHM CS[C@H](C)C(=O)Nc1ncccc1[O-] ZINC000033221379 343970070 /nfs/dbraw/zinc/97/00/70/343970070.db2.gz SVSFLUUCGDOVRZ-ZCFIWIBFSA-N -1 3 212.274 1.477 50 0 BDAAHM O=C([O-])[C@H]1NCCc2cc(Cl)ccc21 ZINC000086014503 187285413 /nfs/dbraw/zinc/28/54/13/187285413.db2.gz CRFVGSIDJSTEOE-VIFPVBQESA-N -1 3 211.648 1.611 50 0 BDAAHM Nc1ccc2nc(C(F)(F)F)[n-]c(=O)c2c1 ZINC000011848871 344446739 /nfs/dbraw/zinc/44/67/39/344446739.db2.gz XWMFTROGIQNEDD-UHFFFAOYSA-N -1 3 229.161 1.524 50 0 BDAAHM Cc1c2oc(C(C)(C)O)c([O-])c2ccc1O ZINC000045918852 344576555 /nfs/dbraw/zinc/57/65/55/344576555.db2.gz JBXZLXGKZPFQEN-LLVKDONJSA-N -1 3 222.240 1.415 50 0 BDAAHM Cc1ccc(Nc2cc(=O)[n-]c(=O)[nH]2)cc1 ZINC000000227430 344650445 /nfs/dbraw/zinc/65/04/45/344650445.db2.gz QKHUPPJBNXWLJB-UHFFFAOYSA-N -1 3 217.228 1.115 50 0 in-vivo BDAAHM NN=c1nccc(Nc2ccccc2C(=O)[O-])[nH]1 ZINC000000268805 344670153 /nfs/dbraw/zinc/67/01/53/344670153.db2.gz IGHKWXJZZLUSRS-UHFFFAOYSA-N -1 3 245.242 1.204 50 0 BDAAHM Cc1ccc(CNc2nc(C)cc(=O)[n-]2)cc1 ZINC000005009593 344898604 /nfs/dbraw/zinc/89/86/04/344898604.db2.gz ZFKXLGBSIALJJV-UHFFFAOYSA-N -1 3 229.283 1.999 50 0 BDAAHM Cc1ccc2c(Cc3nnn[n-]3)cn(C)c2c1 ZINC000408494410 345377090 /nfs/dbraw/zinc/37/70/90/345377090.db2.gz MBDWZHYULKZNPG-UHFFFAOYSA-N -1 3 227.271 1.591 50 0 BDAAHM Cc1ccc2c(Cc3nn[n-]n3)cn(C)c2c1 ZINC000408494410 345377092 /nfs/dbraw/zinc/37/70/92/345377092.db2.gz MBDWZHYULKZNPG-UHFFFAOYSA-N -1 3 227.271 1.591 50 0 BDAAHM CC(C)C[C@H]1COCCN1CCCC(=O)[O-] ZINC000116402518 187309677 /nfs/dbraw/zinc/30/96/77/187309677.db2.gz LXFNQUVPLYLUPX-NSHDSACASA-N -1 3 229.320 1.598 50 0 BDAAHM O=C(Nc1cc(F)ccc1[O-])[C@H]1CCOC1 ZINC000174887535 345896944 /nfs/dbraw/zinc/89/69/44/345896944.db2.gz HTVJYMFJEPOVSO-ZETCQYMHSA-N -1 3 225.219 1.506 50 0 BDAAHM CC[C@@H](C)[N-]S(=O)(=O)c1cccs1 ZINC000000241683 346400685 /nfs/dbraw/zinc/40/06/85/346400685.db2.gz XKFBXTIWCYHLHD-SSDOTTSWSA-N -1 3 219.331 1.825 50 0 BDAAHM Cc1cccc(NC(=O)c2cc(=O)[n-]c(=O)[nH]2)c1 ZINC000008982230 179141147 /nfs/dbraw/zinc/14/11/47/179141147.db2.gz GMCOCNQJGZGTQC-UHFFFAOYSA-N -1 3 245.238 1.036 50 0 BDAAHM COCc1nsc([N-]C(=O)c2ccco2)n1 ZINC000195559815 347646621 /nfs/dbraw/zinc/64/66/21/347646621.db2.gz BWWPKOITXKEEFX-UHFFFAOYSA-N -1 3 239.256 1.530 50 0 BDAAHM COC([O-])=NC(=O)CN1CCCCCCC1 ZINC000007486764 538057141 /nfs/dbraw/zinc/05/71/41/538057141.db2.gz YNEPVSDMJCXEIK-UHFFFAOYSA-N -1 3 228.292 1.135 50 0 BDAAHM COc1ccc(C(=O)[O-])c2c1CNCC2 ZINC000214795400 350994945 /nfs/dbraw/zinc/99/49/45/350994945.db2.gz GMNYYZFYNXDHPJ-UHFFFAOYSA-N -1 3 207.229 1.039 50 0 BDAAHM COC(=O)c1cc([O-])cc(-c2cc[nH]n2)c1 ZINC000725272657 538104516 /nfs/dbraw/zinc/10/45/16/538104516.db2.gz JBWDSYAPLKCHNT-UHFFFAOYSA-N -1 3 218.212 1.569 50 0 BDAAHM C[C@H](C(=O)[O-])N(C)Cc1ccccc1F ZINC000032012455 352734994 /nfs/dbraw/zinc/73/49/94/352734994.db2.gz UGXYXGKCPYGZGZ-MRVPVSSYSA-N -1 3 211.236 1.731 50 0 BDAAHM Cc1ccc(C=NNc2[n-]c(=O)nnc2C)s1 ZINC000252477602 363342877 /nfs/dbraw/zinc/34/28/77/363342877.db2.gz RFGYGUNKCIHTCD-UHFFFAOYSA-N -1 3 249.299 1.289 50 0 BDAAHM COCC(=O)Nc1ccc(Cl)cc1[O-] ZINC000095974034 538614005 /nfs/dbraw/zinc/61/40/05/538614005.db2.gz WJPPVKJIHASAJH-UHFFFAOYSA-N -1 3 215.636 1.631 50 0 BDAAHM Cc1ccc2c(c1)[C@@]([O-])(C(F)(F)F)C(=O)O2 ZINC000002066526 360533022 /nfs/dbraw/zinc/53/30/22/360533022.db2.gz SNYNOWJFHREDET-VIFPVBQESA-N -1 3 232.157 1.664 50 0 BDAAHM COc1ccc([O-])c(-c2cc(CO)ccn2)c1 ZINC000426406018 200984220 /nfs/dbraw/zinc/98/42/20/200984220.db2.gz BSEPKWGGXCDXER-UHFFFAOYSA-N -1 3 231.251 1.955 50 0 BDAAHM CC[C@@H](C)[N-]S(=O)(=O)c1c(C)noc1C ZINC000007307897 361582081 /nfs/dbraw/zinc/58/20/81/361582081.db2.gz FWSIBVJIZAHGOB-ZCFIWIBFSA-N -1 3 232.305 1.368 50 0 BDAAHM CCCCSc1nc2n[nH]cc2c(=O)[n-]1 ZINC000013116797 371008575 /nfs/dbraw/zinc/00/85/75/371008575.db2.gz KDXKXYOWAMEDIA-UHFFFAOYSA-N -1 3 224.289 1.538 50 0 BDAAHM N[C@@H](C(=O)[O-])c1cc(F)c(F)c(F)c1 ZINC000004290234 181535416 /nfs/dbraw/zinc/53/54/16/181535416.db2.gz SKPOIZISALNBFF-SSDOTTSWSA-N -1 3 205.135 1.188 50 0 BDAAHM O=C([N-]C1=NCCS1)[C@@H]1CC=CCC1 ZINC000006879700 182093457 /nfs/dbraw/zinc/09/34/57/182093457.db2.gz HOBOQBWVGHACSJ-MRVPVSSYSA-N -1 3 210.302 1.562 50 0 BDAAHM O=C(NC1CC1)c1c[n-]c2ccccc2c1=O ZINC000032655674 182098195 /nfs/dbraw/zinc/09/81/95/182098195.db2.gz PZCMWCNILWZSCZ-UHFFFAOYSA-N -1 3 228.251 1.420 50 0 BDAAHM O=C(NC1CCCC1)c1ccc2n[n-]nc2c1 ZINC000032757553 182111867 /nfs/dbraw/zinc/11/18/67/182111867.db2.gz PDMMYVFFRLTCHW-UHFFFAOYSA-N -1 3 230.271 1.630 50 0 BDAAHM O=C(Nc1ccc(Cl)cc1)c1cnn[n-]1 ZINC000088353731 182354402 /nfs/dbraw/zinc/35/44/02/182354402.db2.gz VDGWRRIVXRBGSV-UHFFFAOYSA-N -1 3 222.635 1.710 50 0 BDAAHM O=C(Nc1ccc(Cl)cc1)c1c[n-]nn1 ZINC000088353731 182354405 /nfs/dbraw/zinc/35/44/05/182354405.db2.gz VDGWRRIVXRBGSV-UHFFFAOYSA-N -1 3 222.635 1.710 50 0 BDAAHM O=C(Nc1ccc(Cl)cc1)c1cn[n-]n1 ZINC000088353731 182354406 /nfs/dbraw/zinc/35/44/06/182354406.db2.gz VDGWRRIVXRBGSV-UHFFFAOYSA-N -1 3 222.635 1.710 50 0 BDAAHM [O-]c1ccc(C(=S)N2CCC(O)CC2)cc1 ZINC000095470852 183267324 /nfs/dbraw/zinc/26/73/24/183267324.db2.gz WBQNUPUBUDGMLU-UHFFFAOYSA-N -1 3 237.324 1.524 50 0 BDAAHM [O-]c1ccccc1C1=NO[C@](O)(C(F)F)C1 ZINC000013121717 183302404 /nfs/dbraw/zinc/30/24/04/183302404.db2.gz ZZOQCZPOSYUYQZ-JTQLQIEISA-N -1 3 229.182 1.470 50 0 BDAAHM O=c1[nH]nc2c3cccc(F)c3[n-]cc1-2 ZINC000014951270 183307993 /nfs/dbraw/zinc/30/79/93/183307993.db2.gz PMKRMHRCMZPPID-UHFFFAOYSA-N -1 3 203.176 1.956 50 0 BDAAHM CCCOc1ccc([C@@H](N)C(=O)[O-])cc1 ZINC000003676958 169321425 /nfs/dbraw/zinc/32/14/25/169321425.db2.gz PNNHCNMXTBGHJY-SNVBAGLBSA-N -1 3 209.245 1.560 50 0 BDAAHM Cc1cc(C(=O)[O-])c(CN2CCCC2)o1 ZINC000000780607 383880323 /nfs/dbraw/zinc/88/03/23/383880323.db2.gz RCGSIYSOJGSQNE-UHFFFAOYSA-N -1 3 209.245 1.882 50 0 BDAAHM CC(C)C(=O)Nc1ccc2c(c1)C(=O)[N-]C2=O ZINC000000367743 383860464 /nfs/dbraw/zinc/86/04/64/383860464.db2.gz DYUBXIOBJIJGEB-UHFFFAOYSA-N -1 3 232.239 1.165 50 0 BDAAHM O=C([O-])C1=CCN(Cc2ccccc2)CC1 ZINC000035570081 383862899 /nfs/dbraw/zinc/86/28/99/383862899.db2.gz OPFAYLIVQXUGBL-UHFFFAOYSA-N -1 3 217.268 1.903 50 0 BDAAHM COC(=O)c1c(OC)cc([O-])cc1OC ZINC000000394567 383863222 /nfs/dbraw/zinc/86/32/22/383863222.db2.gz LBECAGNUOFSIKD-UHFFFAOYSA-N -1 3 212.201 1.196 50 0 BDAAHM COc1ncc(Br)cc1[O-] ZINC000072265982 384203291 /nfs/dbraw/zinc/20/32/91/384203291.db2.gz ZOWAUUKQHFWWOH-UHFFFAOYSA-N -1 3 204.023 1.558 50 0 BDAAHM COC(=O)c1ncc(Br)cc1[O-] ZINC000072482098 384223156 /nfs/dbraw/zinc/22/31/56/384223156.db2.gz YWBLMMBNZPYLTJ-UHFFFAOYSA-N -1 3 232.033 1.336 50 0 BDAAHM Cc1ccc(NC(=O)c2nc[n-]n2)cc1 ZINC000095481272 384377461 /nfs/dbraw/zinc/37/74/61/384377461.db2.gz ZZJKJERENHEXMK-UHFFFAOYSA-N -1 3 202.217 1.365 50 0 BDAAHM CCO[C@@H](C)C(=O)Nc1ccc([O-])cc1F ZINC000097238729 384468230 /nfs/dbraw/zinc/46/82/30/384468230.db2.gz POCJVNZDXWLKCD-ZETCQYMHSA-N -1 3 227.235 1.895 50 0 BDAAHM CN(C)CCOc1ccccc1/C=C\C(=O)[O-] ZINC000011800605 384585696 /nfs/dbraw/zinc/58/56/96/384585696.db2.gz RXWVQTNWESJLRH-FPLPWBNLSA-N -1 3 235.283 1.725 50 0 BDAAHM O=C1C=C([O-])[C@@H](n2cncn2)[C@H](c2ccco2)C1 ZINC000100925219 384658199 /nfs/dbraw/zinc/65/81/99/384658199.db2.gz LOWWLDYHIGNSOQ-CABZTGNLSA-N -1 3 245.238 1.128 50 0 BDAAHM Cc1nc(C(=O)[O-])c(C)n1C1CCN(C)CC1 ZINC000085347914 384937283 /nfs/dbraw/zinc/93/72/83/384937283.db2.gz CJSQCVRSNMPJIV-UHFFFAOYSA-N -1 3 237.303 1.465 50 0 BDAAHM O=C([O-])Cc1cncc([C@H]2CCCCN2)c1 ZINC000086003150 384977349 /nfs/dbraw/zinc/97/73/49/384977349.db2.gz MCXRVULLNLEINL-LLVKDONJSA-N -1 3 220.272 1.523 50 0 BDAAHM O=C([O-])CC1Sc2nc3ccccc3n2C1=O ZINC000000120366 385232763 /nfs/dbraw/zinc/23/27/63/385232763.db2.gz GVPRGOHUMITGHS-MRVPVSSYSA-N -1 3 248.263 1.626 50 0 BDAAHM Cc1noc(C)c1S(=O)(=O)[N-]C1CCCC1 ZINC000004968792 385638300 /nfs/dbraw/zinc/63/83/00/385638300.db2.gz BABCKEGNCKHQEN-UHFFFAOYSA-N -1 3 244.316 1.512 50 0 BDAAHM O=C([O-])CCN1CCCc2ccccc2C1 ZINC000062944849 385684862 /nfs/dbraw/zinc/68/48/62/385684862.db2.gz FZEZFTXTTJFRGE-UHFFFAOYSA-N -1 3 219.284 1.910 50 0 BDAAHM Cc1cccc2[nH]cc(Cc3nnn[n-]3)c21 ZINC000095213996 385849848 /nfs/dbraw/zinc/84/98/48/385849848.db2.gz XXUKSVCYAUIVCJ-UHFFFAOYSA-N -1 3 213.244 1.580 50 0 BDAAHM Cc1cccc2[nH]cc(Cc3nn[n-]n3)c21 ZINC000095213996 385849850 /nfs/dbraw/zinc/84/98/50/385849850.db2.gz XXUKSVCYAUIVCJ-UHFFFAOYSA-N -1 3 213.244 1.580 50 0 BDAAHM C[C@@H](NC(=O)c1cncc(=O)[n-]1)C1=CCCCC1 ZINC000426689198 387586976 /nfs/dbraw/zinc/58/69/76/387586976.db2.gz KMLRWCXZUSHJLD-SECBINFHSA-N -1 3 247.298 1.389 50 0 BDAAHM O=C([O-])[C@H]1Cc2[nH]cnc2C2(CCCCC2)N1 ZINC000008576410 388406281 /nfs/dbraw/zinc/40/62/81/388406281.db2.gz LTZVVOMKENIHBY-SECBINFHSA-N -1 3 235.287 1.168 50 0 BDAAHM O=C([O-])[C@H]1Cc2nc[nH]c2C2(CCCCC2)N1 ZINC000008576410 388406283 /nfs/dbraw/zinc/40/62/83/388406283.db2.gz LTZVVOMKENIHBY-SECBINFHSA-N -1 3 235.287 1.168 50 0 BDAAHM CC(C)c1cc(=O)[n-]c(C2(N)CCCC2)n1 ZINC000070953235 388442120 /nfs/dbraw/zinc/44/21/20/388442120.db2.gz AYUZYCDHBLLMLK-UHFFFAOYSA-N -1 3 221.304 1.621 50 0 BDAAHM FC(F)(F)c1cccc(Cc2nnn[n-]2)c1 ZINC000026513178 388442635 /nfs/dbraw/zinc/44/26/35/388442635.db2.gz ZZPVHEHRMSJQRS-UHFFFAOYSA-N -1 3 228.177 1.809 50 0 BDAAHM FC(F)(F)c1cccc(Cc2nn[n-]n2)c1 ZINC000026513178 388442637 /nfs/dbraw/zinc/44/26/37/388442637.db2.gz ZZPVHEHRMSJQRS-UHFFFAOYSA-N -1 3 228.177 1.809 50 0 BDAAHM Cc1ccc([O-])c(CN[C@H](C)Cn2cccn2)n1 ZINC000069351385 388414923 /nfs/dbraw/zinc/41/49/23/388414923.db2.gz UOVKMMSFNCXCAL-LLVKDONJSA-N -1 3 246.314 1.470 50 0 BDAAHM CCCCOC(=O)c1c([O-])cc(C)[nH]c1=O ZINC000071779440 388682553 /nfs/dbraw/zinc/68/25/53/388682553.db2.gz ZSYNEZIQDBYEBK-UHFFFAOYSA-N -1 3 225.244 1.346 50 0 BDAAHM Brc1cncc(-c2nnn[n-]2)c1 ZINC000002523077 166104975 /nfs/dbraw/zinc/10/49/75/166104975.db2.gz XJGDASCALCDOQH-UHFFFAOYSA-N -1 3 226.037 1.024 50 0 in-vitro BDAAHM Brc1cncc(-c2nn[n-]n2)c1 ZINC000002523077 166104978 /nfs/dbraw/zinc/10/49/78/166104978.db2.gz XJGDASCALCDOQH-UHFFFAOYSA-N -1 3 226.037 1.024 50 0 in-vitro BDAAHM CC(C)N1CCc2[nH]c(=S)[n-]c(=O)c2C1 ZINC000020131735 167027133 /nfs/dbraw/zinc/02/71/33/167027133.db2.gz AXHMZPFIRXUQEJ-UHFFFAOYSA-N -1 3 225.317 1.611 50 0 BDAAHM CC(C)[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000007305919 167131025 /nfs/dbraw/zinc/13/10/25/167131025.db2.gz PPUMXXNUJGBKAU-UHFFFAOYSA-N -1 3 235.255 1.652 50 0 BDAAHM CC(C)Oc1cccc([C@H](N)C(=O)[O-])c1 ZINC000040666572 167307698 /nfs/dbraw/zinc/30/76/98/167307698.db2.gz ZOJTWYBZFJXFFK-JTQLQIEISA-N -1 3 209.245 1.558 50 0 BDAAHM O=C([N-]c1ccon1)c1nnc2ccccc2n1 ZINC000046088193 411153088 /nfs/dbraw/zinc/15/30/88/411153088.db2.gz VYVFPKSJJBXMOJ-UHFFFAOYSA-N -1 3 241.210 1.265 50 0 BDAAHM CC1CCC(NC(=O)c2cnn[n-]2)CC1 ZINC000088330192 168163116 /nfs/dbraw/zinc/16/31/16/168163116.db2.gz UJJWEKOOKLJRHP-UHFFFAOYSA-N -1 3 208.265 1.113 50 0 BDAAHM CC1CCC(NC(=O)c2c[n-]nn2)CC1 ZINC000088330192 168163115 /nfs/dbraw/zinc/16/31/15/168163115.db2.gz UJJWEKOOKLJRHP-UHFFFAOYSA-N -1 3 208.265 1.113 50 0 BDAAHM CC1CCC(NC(=O)c2cn[n-]n2)CC1 ZINC000088330192 168163118 /nfs/dbraw/zinc/16/31/18/168163118.db2.gz UJJWEKOOKLJRHP-UHFFFAOYSA-N -1 3 208.265 1.113 50 0 BDAAHM CCOC([O-])=NC(=S)Nc1ccc(C)cn1 ZINC000071773381 170240513 /nfs/dbraw/zinc/24/05/13/170240513.db2.gz RIALEDDVUZGYDN-UHFFFAOYSA-N -1 3 239.300 1.833 50 0 BDAAHM CCOC(=O)[N-]C(=S)Nc1ccc(C)cn1 ZINC000071773381 170240514 /nfs/dbraw/zinc/24/05/14/170240514.db2.gz RIALEDDVUZGYDN-UHFFFAOYSA-N -1 3 239.300 1.833 50 0 BDAAHM CCOC([O-])=NC(=S)NCc1ccccc1 ZINC000002703266 170240713 /nfs/dbraw/zinc/24/07/13/170240713.db2.gz JSCAZCQFTYZHNI-UHFFFAOYSA-N -1 3 238.312 1.807 50 0 BDAAHM CCOC(=O)[N-]C(=S)NCc1ccccc1 ZINC000002703266 170240715 /nfs/dbraw/zinc/24/07/15/170240715.db2.gz JSCAZCQFTYZHNI-UHFFFAOYSA-N -1 3 238.312 1.807 50 0 BDAAHM CCOC(=O)c1cc(NC(=O)c2ccc[nH]2)n[n-]1 ZINC000097232723 170293221 /nfs/dbraw/zinc/29/32/21/170293221.db2.gz JJKRXRGSVRHUBY-UHFFFAOYSA-N -1 3 248.242 1.167 50 0 BDAAHM CCOC(=O)c1cc(NC(=O)c2ccc[nH]2)[n-]n1 ZINC000097232723 170293222 /nfs/dbraw/zinc/29/32/22/170293222.db2.gz JJKRXRGSVRHUBY-UHFFFAOYSA-N -1 3 248.242 1.167 50 0 BDAAHM CC[C@@H]1Cc2ccc([O-])c3c2N(C1)C(=O)C3 ZINC000000392946 171143485 /nfs/dbraw/zinc/14/34/85/171143485.db2.gz YGEPWSQFYDNBMC-MRVPVSSYSA-N -1 3 217.268 1.864 50 0 BDAAHM CC[C@@](N)(C(=O)[O-])c1cccc(Cl)c1 ZINC000019424996 171193002 /nfs/dbraw/zinc/19/30/02/171193002.db2.gz PSTBLRIBNXXEBS-JTQLQIEISA-N -1 3 213.664 1.989 50 0 biogenic BDAAHM CC[C@@](N)(C(=O)[O-])c1ccc(Cl)cc1 ZINC000002047932 171193620 /nfs/dbraw/zinc/19/36/20/171193620.db2.gz UQQIZSMUAOFTCM-JTQLQIEISA-N -1 3 213.664 1.989 50 0 biogenic BDAAHM CN1CCC[C@@H]1c1cccc(CCC(=O)[O-])n1 ZINC000072344504 173037068 /nfs/dbraw/zinc/03/70/68/173037068.db2.gz KVSZKDGWGLUHGU-GFCCVEGCSA-N -1 3 234.299 1.866 50 0 BDAAHM CN1CCN(C(=S)c2ccccc2[O-])CC1 ZINC000002857214 173073755 /nfs/dbraw/zinc/07/37/55/173073755.db2.gz HGDOXGJEZRIISD-UHFFFAOYSA-N -1 3 236.340 1.315 50 0 BDAAHM COc1ccc(C(=O)NCc2ccco2)c([O-])c1 ZINC000012998686 175061119 /nfs/dbraw/zinc/06/11/19/175061119.db2.gz UPYKWWAWXKDEQB-UHFFFAOYSA-N -1 3 247.250 1.924 50 0 BDAAHM COc1ccc2c(c1)CCC[C@@]2(N)C(=O)[O-] ZINC000019487549 175207601 /nfs/dbraw/zinc/20/76/01/175207601.db2.gz DQSOGXBMZXYQOZ-LBPRGKRZSA-N -1 3 221.256 1.270 50 0 biogenic BDAAHM COc1ccccc1CN[C@H](C)C(=O)[O-] ZINC000035388458 175330474 /nfs/dbraw/zinc/33/04/74/175330474.db2.gz ADQKZNUUYYDVEN-MRVPVSSYSA-N -1 3 209.245 1.258 50 0 BDAAHM COc1nnc(NC(=O)c2c(C)cccc2C)[n-]1 ZINC000095995375 175394849 /nfs/dbraw/zinc/39/48/49/175394849.db2.gz SRJUKGXZMASGLJ-UHFFFAOYSA-N -1 3 246.270 1.682 50 0 BDAAHM COc1nc(NC(=O)c2c(C)cccc2C)n[n-]1 ZINC000095995375 175394850 /nfs/dbraw/zinc/39/48/50/175394850.db2.gz SRJUKGXZMASGLJ-UHFFFAOYSA-N -1 3 246.270 1.682 50 0 BDAAHM COc1n[n-]c(NC(=O)c2c(C)cccc2C)n1 ZINC000095995375 175394851 /nfs/dbraw/zinc/39/48/51/175394851.db2.gz SRJUKGXZMASGLJ-UHFFFAOYSA-N -1 3 246.270 1.682 50 0 BDAAHM C[C@H](O)c1c([O-])ccc2ccc(=O)oc21 ZINC000000083167 177016182 /nfs/dbraw/zinc/01/61/82/177016182.db2.gz GNGFNSLFVIRABT-LURJTMIESA-N -1 3 206.197 1.552 50 0 BDAAHM C[C@H]1CCCN(C(=O)c2ccc3n[n-]nc3c2)C1 ZINC000028812906 177095257 /nfs/dbraw/zinc/09/52/57/177095257.db2.gz BMZZBJNUCMSQDA-VIFPVBQESA-N -1 3 244.298 1.830 50 0 BDAAHM C[C@H]1CCc2nc(=NN)[n-]c(C(F)(F)F)c2C1 ZINC000004184987 177209938 /nfs/dbraw/zinc/20/99/38/177209938.db2.gz OYAKIVPMEGGBCM-YFKPBYRVSA-N -1 3 246.236 1.906 50 0 BDAAHM C[C@H]1CCc2[n-]c(=NN)nc(C(F)(F)F)c2C1 ZINC000004184987 177209939 /nfs/dbraw/zinc/20/99/39/177209939.db2.gz OYAKIVPMEGGBCM-YFKPBYRVSA-N -1 3 246.236 1.906 50 0 BDAAHM C[C@H]1CN(CCC(=O)[O-])Cc2ccccc2O1 ZINC000299762566 177246208 /nfs/dbraw/zinc/24/62/08/177246208.db2.gz XHASICXSPPXOAA-JTQLQIEISA-N -1 3 235.283 1.744 50 0 BDAAHM CC(C)[C@H](NC(=O)c1c[n-]nn1)c1ccccn1 ZINC000534654393 323157748 /nfs/dbraw/zinc/15/77/48/323157748.db2.gz ISQZWBRPVDTDFG-NSHDSACASA-N -1 3 245.286 1.327 50 0 BDAAHM CC(C)[C@H](NC(=O)c1cnn[n-]1)c1ccccn1 ZINC000534654393 323157749 /nfs/dbraw/zinc/15/77/49/323157749.db2.gz ISQZWBRPVDTDFG-NSHDSACASA-N -1 3 245.286 1.327 50 0 BDAAHM CC(C)[C@H](NC(=O)c1cn[n-]n1)c1ccccn1 ZINC000534654393 323157750 /nfs/dbraw/zinc/15/77/50/323157750.db2.gz ISQZWBRPVDTDFG-NSHDSACASA-N -1 3 245.286 1.327 50 0 BDAAHM COC(=O)c1c(C)n[n-]c1C(F)(F)F ZINC000067172949 323236098 /nfs/dbraw/zinc/23/60/98/323236098.db2.gz HQQBHMGCKMNABI-UHFFFAOYSA-N -1 3 208.139 1.524 50 0 BDAAHM COC(=O)c1c(C)[n-]nc1C(F)(F)F ZINC000067172949 323236105 /nfs/dbraw/zinc/23/61/05/323236105.db2.gz HQQBHMGCKMNABI-UHFFFAOYSA-N -1 3 208.139 1.524 50 0 BDAAHM N[C@@H](C(=O)[O-])c1cc(F)cc(Cl)c1 ZINC000033600023 490104592 /nfs/dbraw/zinc/10/45/92/490104592.db2.gz VWPYWHBZIUYVIO-SSDOTTSWSA-N -1 3 203.600 1.564 50 0 BDAAHM CCn1nccc1-c1ccc(-c2nnn[n-]2)cc1 ZINC000534636937 712086799 /nfs/dbraw/zinc/08/67/99/712086799.db2.gz IYTJIJYAGQTPRG-UHFFFAOYSA-N -1 3 240.270 1.750 50 0 BDAAHM CCn1nccc1-c1ccc(-c2nn[n-]n2)cc1 ZINC000534636937 712086801 /nfs/dbraw/zinc/08/68/01/712086801.db2.gz IYTJIJYAGQTPRG-UHFFFAOYSA-N -1 3 240.270 1.750 50 0 BDAAHM O=C([O-])c1cncc([C@@H]2CCCCN2)c1 ZINC000075869143 398229591 /nfs/dbraw/zinc/22/95/91/398229591.db2.gz CBOSCXMEEMUVLE-JTQLQIEISA-N -1 3 206.245 1.594 50 0 BDAAHM Cc1ccc(-c2nc3c(nc[n-]c3=O)o2)cc1 ZINC000012395113 178337481 /nfs/dbraw/zinc/33/74/81/178337481.db2.gz KFISMGUGPMDONR-UHFFFAOYSA-N -1 3 227.223 1.887 50 0 BDAAHM Cc1ccc(C(=O)CNCCCC(=O)[O-])cc1 ZINC000021951779 178373224 /nfs/dbraw/zinc/37/32/24/178373224.db2.gz YPIVIEZLABFQCI-UHFFFAOYSA-N -1 3 235.283 1.632 50 0 BDAAHM Cc1ccc(C(=O)N2CCOCC2)c([O-])c1 ZINC000019837000 178392692 /nfs/dbraw/zinc/39/26/92/178392692.db2.gz VCRPPNRKQKGDHY-UHFFFAOYSA-N -1 3 221.256 1.173 50 0 BDAAHM O=C(NC(=O)c1ccccc1[O-])c1ccoc1 ZINC000000157585 342677950 /nfs/dbraw/zinc/67/79/50/342677950.db2.gz WTZWAGSBCKGCCG-UHFFFAOYSA-N -1 3 231.207 1.555 50 0 BDAAHM O=C([N-]C(=O)c1ccccc1O)c1ccoc1 ZINC000000157585 342677953 /nfs/dbraw/zinc/67/79/53/342677953.db2.gz WTZWAGSBCKGCCG-UHFFFAOYSA-N -1 3 231.207 1.555 50 0 BDAAHM CC[C@]1(c2ccccc2)NC(=O)[N-]C1=O ZINC000000000546 342669556 /nfs/dbraw/zinc/66/95/56/342669556.db2.gz UDTWZFJEMMUFLC-LLVKDONJSA-N -1 3 204.229 1.131 50 0 world BDAAHM CCc1cc(C(=O)Cc2c[nH]cn2)c(O)cc1[O-] ZINC000001508230 342702187 /nfs/dbraw/zinc/70/21/87/342702187.db2.gz WZVWWDJJLFTKAB-UHFFFAOYSA-N -1 3 246.266 1.809 50 0 BDAAHM CCc1cc(C(=O)Cc2cnc[nH]2)c(O)cc1[O-] ZINC000001508230 342702189 /nfs/dbraw/zinc/70/21/89/342702189.db2.gz WZVWWDJJLFTKAB-UHFFFAOYSA-N -1 3 246.266 1.809 50 0 BDAAHM O=c1[n-][nH]c(=S)n1CCc1ccccc1 ZINC000004204533 342744079 /nfs/dbraw/zinc/74/40/79/342744079.db2.gz KJXNUVNCFDNFIH-UHFFFAOYSA-N -1 3 221.285 1.477 50 0 BDAAHM O=C([O-])c1ccc(CN2CCSCC2)cc1 ZINC000003684224 342736757 /nfs/dbraw/zinc/73/67/57/342736757.db2.gz XCTGGLXVGSAEIA-UHFFFAOYSA-N -1 3 237.324 1.934 50 0 BDAAHM CCOC(=O)c1ncc(NC(=O)[C@H](C)CC)[n-]1 ZINC000170614483 361876369 /nfs/dbraw/zinc/87/63/69/361876369.db2.gz LCVNGTPTFJYHHA-SSDOTTSWSA-N -1 3 239.275 1.571 50 0 BDAAHM CCOC(=O)c1nc(NC(=O)[C@H](C)CC)c[n-]1 ZINC000170614483 361876376 /nfs/dbraw/zinc/87/63/76/361876376.db2.gz LCVNGTPTFJYHHA-SSDOTTSWSA-N -1 3 239.275 1.571 50 0 BDAAHM O=c1ccc(-c2nc3ccccc3[n-]2)c[nH]1 ZINC000012504768 342852656 /nfs/dbraw/zinc/85/26/56/342852656.db2.gz SVRLGIZVNZPDAS-UHFFFAOYSA-N -1 3 211.224 1.918 50 0 BDAAHM CN(C)Cc1nc2ccccc2c(=S)[n-]1 ZINC000012505064 342852751 /nfs/dbraw/zinc/85/27/51/342852751.db2.gz XRONRNBLHUYHLB-UHFFFAOYSA-N -1 3 219.313 1.980 50 0 BDAAHM C[C@@H](Nc1c[nH]c(=O)[n-]c1=O)c1ccccc1 ZINC000004487878 342873715 /nfs/dbraw/zinc/87/37/15/342873715.db2.gz PVIKSBZFUSEAMF-MRVPVSSYSA-N -1 3 231.255 1.236 50 0 BDAAHM COC(=O)N1NC(C)=C[C@@]1([O-])C(F)(F)F ZINC000004559026 342893248 /nfs/dbraw/zinc/89/32/48/342893248.db2.gz KAYSVCLHYOBVFE-ZCFIWIBFSA-N -1 3 226.154 1.085 50 0 BDAAHM CC1(C)C[C@@H](CCc2n[nH]c(=S)[n-]2)C(=O)O1 ZINC000018177790 342933678 /nfs/dbraw/zinc/93/36/78/342933678.db2.gz PNVRGYHEPQYAHM-ZCFIWIBFSA-N -1 3 241.316 1.368 50 0 BDAAHM CCN1CCN(Cc2ccc(C(=O)[O-])cc2)CC1 ZINC000019797965 342958357 /nfs/dbraw/zinc/95/83/57/342958357.db2.gz FYJVYOLTWZXGHQ-UHFFFAOYSA-N -1 3 248.326 1.522 50 0 BDAAHM Cc1ccc([O-])c(C(=O)NCC2CC2)c1 ZINC000019837612 342959036 /nfs/dbraw/zinc/95/90/36/342959036.db2.gz JAUJYRMSKUIMMZ-UHFFFAOYSA-N -1 3 205.257 1.840 50 0 BDAAHM Cc1sc([N-]c2nc(C)cc(C)n2)nc1O ZINC000000502644 346912529 /nfs/dbraw/zinc/91/25/29/346912529.db2.gz VXNUFCMWALFGIT-ZETCQYMHSA-N -1 3 236.300 1.523 50 0 BDAAHM COc1ccc(CNc2nc(C)cc(=O)[n-]2)cc1 ZINC000005009594 187247783 /nfs/dbraw/zinc/24/77/83/187247783.db2.gz DWQUNACEUDAHEP-UHFFFAOYSA-N -1 3 245.282 1.699 50 0 BDAAHM C1C2CC3CC1CC(c1nnn[n-]1)(C2)C3 ZINC000019957602 187253327 /nfs/dbraw/zinc/25/33/27/187253327.db2.gz OBWRBAQXRLLXFR-UHFFFAOYSA-N -1 3 204.277 1.668 50 0 BDAAHM C1C2CC3CC1CC(c1nn[n-]n1)(C2)C3 ZINC000019957602 187253329 /nfs/dbraw/zinc/25/33/29/187253329.db2.gz OBWRBAQXRLLXFR-UHFFFAOYSA-N -1 3 204.277 1.668 50 0 BDAAHM O=c1[n-]c(-c2ccccc2)nc2c1CNC2 ZINC000042784334 343453960 /nfs/dbraw/zinc/45/39/60/343453960.db2.gz LUGACZOWTBRIFY-UHFFFAOYSA-N -1 3 213.240 1.040 50 0 BDAAHM O=C([O-])c1ccc([C@H]2CNCCO2)cc1 ZINC000082238057 187265755 /nfs/dbraw/zinc/26/57/55/187265755.db2.gz CUYZHOFYGRTEIN-SNVBAGLBSA-N -1 3 207.229 1.046 50 0 BDAAHM Cc1cc([O-])c(Br)c(=O)[nH]1 ZINC000238464910 537820336 /nfs/dbraw/zinc/82/03/36/537820336.db2.gz JUZXRPAIABIQNN-UHFFFAOYSA-N -1 3 204.023 1.151 50 0 BDAAHM COC(=O)/C(=C/N(C)C)c1ccc([O-])cc1 ZINC000072233364 344519284 /nfs/dbraw/zinc/51/92/84/344519284.db2.gz SUCQTUXCYBEFOC-DHZHZOJOSA-N -1 3 221.256 1.468 50 0 BDAAHM CN1C(=O)/C(=C/c2ccccc2[O-])OC1=S ZINC000000285414 344677598 /nfs/dbraw/zinc/67/75/98/344677598.db2.gz PNOWZCYWVFSOMA-TWGQIWQCSA-N -1 3 235.264 1.507 50 0 BDAAHM Cc1cc(O)ccc1NC(=O)[N-]c1ncnn1C ZINC000170604286 187304038 /nfs/dbraw/zinc/30/40/38/187304038.db2.gz HSGCVBCRUYMHIL-UHFFFAOYSA-N -1 3 247.258 1.473 50 0 BDAAHM Cc1c(C)[n+]([O-])c(-c2ccccc2[O-])n1O ZINC000000389942 346415835 /nfs/dbraw/zinc/41/58/35/346415835.db2.gz NWNFVQNPWQGJEI-UHFFFAOYSA-N -1 3 220.228 1.348 50 0 BDAAHM Cc1cccc(OC[C@@H]2C[N-]C(=S)O2)c1 ZINC000071774106 179171847 /nfs/dbraw/zinc/17/18/47/179171847.db2.gz YPODGVZSKAOUTQ-JTQLQIEISA-N -1 3 223.297 1.647 50 0 BDAAHM Cc1nc([C@@](C)(N)CC(=O)[O-])cs1 ZINC000096300624 180044236 /nfs/dbraw/zinc/04/42/36/180044236.db2.gz VFKAXIZSOTWJST-QMMMGPOBSA-N -1 3 200.263 1.100 50 0 BDAAHM CC(C)Oc1cc(-c2nnn[n-]2)ccn1 ZINC000095151099 350655297 /nfs/dbraw/zinc/65/52/97/350655297.db2.gz ACPHXKYBDGVEEK-UHFFFAOYSA-N -1 3 205.221 1.049 50 0 BDAAHM CC(C)Oc1cc(-c2nn[n-]n2)ccn1 ZINC000095151099 350655302 /nfs/dbraw/zinc/65/53/02/350655302.db2.gz ACPHXKYBDGVEEK-UHFFFAOYSA-N -1 3 205.221 1.049 50 0 BDAAHM C[C@@]1(C(=O)NCc2ncccc2[O-])C[C@H]1F ZINC000335145881 352390981 /nfs/dbraw/zinc/39/09/81/352390981.db2.gz HMDYQAVNHZSTFI-MWLCHTKSSA-N -1 3 224.235 1.152 50 0 BDAAHM Cc1ccc([N-]S(=O)(=O)CC2CCC2)nc1 ZINC000095995758 538612637 /nfs/dbraw/zinc/61/26/37/538612637.db2.gz GTOICJVBLAPBQX-UHFFFAOYSA-N -1 3 240.328 1.354 50 0 BDAAHM CC[C@](N)(C(=O)[O-])c1ccc(Cl)cc1 ZINC000001675134 357119471 /nfs/dbraw/zinc/11/94/71/357119471.db2.gz UQQIZSMUAOFTCM-SNVBAGLBSA-N -1 3 213.664 1.989 50 0 biogenic BDAAHM O=C1CN(c2cccc3ccccc32)C(=O)[N-]1 ZINC000035668654 358093715 /nfs/dbraw/zinc/09/37/15/358093715.db2.gz JDFDXIXNVHFUTN-UHFFFAOYSA-N -1 3 226.235 1.896 50 0 BDAAHM O=c1[n-]cnc2c3cc4c(nc3oc21)CCCC4 ZINC000002229718 364682317 /nfs/dbraw/zinc/68/23/17/364682317.db2.gz DUVBNQWHXUNHIY-UHFFFAOYSA-N -1 3 241.250 1.943 50 0 BDAAHM CCC1(C[N-]S(=O)(=O)c2ccccn2)CC1 ZINC000133359116 372030355 /nfs/dbraw/zinc/03/03/55/372030355.db2.gz BUSQQIIWCWWMMG-UHFFFAOYSA-N -1 3 240.328 1.550 50 0 BDAAHM O=C(NCCCc1ccccc1)c1c[n-]nn1 ZINC000108285005 182175884 /nfs/dbraw/zinc/17/58/84/182175884.db2.gz YIYJMYGLOMGNMA-UHFFFAOYSA-N -1 3 230.271 1.167 50 0 BDAAHM O=C(NCCCc1ccccc1)c1cnn[n-]1 ZINC000108285005 182175888 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ZINC000000161378 342678381 /nfs/dbraw/zinc/67/83/81/342678381.db2.gz WJDZBYJXQOFJJU-GFCCVEGCSA-N -1 3 205.257 1.725 50 0 BDAAHM Cc1cc(=O)oc2ccc([O-])c(C=O)c12 ZINC000004099545 342742221 /nfs/dbraw/zinc/74/22/21/342742221.db2.gz SOZAYZHWOYQKCU-UHFFFAOYSA-N -1 3 204.181 1.620 50 0 BDAAHM CC[C@]1(c2ccc(C)cc2)NC(=O)[N-]C1=O ZINC000004205481 342743905 /nfs/dbraw/zinc/74/39/05/342743905.db2.gz WKOXCNOYLNBVMR-GFCCVEGCSA-N -1 3 218.256 1.440 50 0 BDAAHM NN=c1nc(C2CC2)cc(C(F)(F)F)[n-]1 ZINC000002554055 342723849 /nfs/dbraw/zinc/72/38/49/342723849.db2.gz SXLHMFGZWJPBDF-UHFFFAOYSA-N -1 3 218.182 1.658 50 0 BDAAHM NN=c1nc(C(F)(F)F)cc(C2CC2)[n-]1 ZINC000002554055 342723850 /nfs/dbraw/zinc/72/38/50/342723850.db2.gz SXLHMFGZWJPBDF-UHFFFAOYSA-N -1 3 218.182 1.658 50 0 BDAAHM CC(C)c1ccc([C@@]2(C)NC(=O)[N-]C2=O)cc1 ZINC000003407999 342733191 /nfs/dbraw/zinc/73/31/91/342733191.db2.gz OPZJJCAJHFRRSI-CYBMUJFWSA-N -1 3 232.283 1.865 50 0 BDAAHM Cn1cc(-c2oc3ccccc3c(=O)c2[O-])cn1 ZINC000055007509 398284021 /nfs/dbraw/zinc/28/40/21/398284021.db2.gz ANADSWHGHPCJJL-UHFFFAOYSA-N -1 3 242.234 1.899 50 0 BDAAHM COc1cc(C(=O)NCc2ccco2)ccc1[O-] ZINC000006703734 342781195 /nfs/dbraw/zinc/78/11/95/342781195.db2.gz ZOLWLJNFNZDEFG-UHFFFAOYSA-N -1 3 247.250 1.924 50 0 BDAAHM O=C([O-])c1cccc(CN2CCCC2)c1 ZINC000011798459 342843583 /nfs/dbraw/zinc/84/35/83/342843583.db2.gz PWICTTOVWSNXRV-UHFFFAOYSA-N -1 3 205.257 1.981 50 0 in-vitro BDAAHM COC[C@H](C)NC(=O)c1ccc(OC)cc1[O-] ZINC000019838198 342959603 /nfs/dbraw/zinc/95/96/03/342959603.db2.gz ZZGHONWSTDKMAS-QMMMGPOBSA-N -1 3 239.271 1.166 50 0 BDAAHM Cc1cc(=O)[n-]c(CNC(=O)c2ccccc2)n1 ZINC000020031597 342966673 /nfs/dbraw/zinc/96/66/73/342966673.db2.gz CJZCJBGDGNEDPL-UHFFFAOYSA-N -1 3 243.266 1.008 50 0 BDAAHM CC1(C)CC[C@@](N)(C(=O)[O-])c2ccccc21 ZINC000020525822 342989958 /nfs/dbraw/zinc/98/99/58/342989958.db2.gz WRLGBFYRDMNAKV-ZDUSSCGKSA-N -1 3 219.284 1.997 50 0 biogenic BDAAHM O=C([O-])[C@@H]1CCN(Cc2cccc(F)c2)C1 ZINC000020357914 342983522 /nfs/dbraw/zinc/98/35/22/342983522.db2.gz UWKBXDCMKAXKNE-SNVBAGLBSA-N -1 3 223.247 1.732 50 0 BDAAHM Cc1ccc(NC(=O)c2ccc(=O)[nH]c2)c([O-])c1 ZINC000021900388 343026587 /nfs/dbraw/zinc/02/65/87/343026587.db2.gz CNLUPTPBYFWUGR-UHFFFAOYSA-N -1 3 244.250 1.641 50 0 BDAAHM Clc1[n-]cnc2nc(Br)nc1-2 ZINC000021987224 343031901 /nfs/dbraw/zinc/03/19/01/343031901.db2.gz CNMGUMAFDFJHRV-UHFFFAOYSA-N -1 3 233.456 1.769 50 0 BDAAHM Clc1nc[n-]c2nc(Br)nc1-2 ZINC000021987224 343031902 /nfs/dbraw/zinc/03/19/02/343031902.db2.gz CNMGUMAFDFJHRV-UHFFFAOYSA-N -1 3 233.456 1.769 50 0 BDAAHM Cc1onc(C(=O)[O-])c1CN1CCC(C)CC1 ZINC000032919588 343244349 /nfs/dbraw/zinc/24/43/49/343244349.db2.gz UXKGSSSJURGDSL-UHFFFAOYSA-N -1 3 238.287 1.913 50 0 BDAAHM CO[C@H]1CCN(Cc2ccc(CC(=O)[O-])cc2)C1 ZINC000234894999 537882288 /nfs/dbraw/zinc/88/22/88/537882288.db2.gz AGXAVVZUVCYBTB-ZDUSSCGKSA-N -1 3 249.310 1.534 50 0 BDAAHM Cc1cccc(NC(=O)c2cc(=O)[n-]cn2)n1 ZINC000225523508 179142259 /nfs/dbraw/zinc/14/22/59/179142259.db2.gz WFLIZIAZVRLCTN-UHFFFAOYSA-N -1 3 230.227 1.138 50 0 BDAAHM Cc1cccc(Nc2cnnc(=O)[n-]2)c1 ZINC000011991489 179159057 /nfs/dbraw/zinc/15/90/57/179159057.db2.gz NJNWRBKZSUOTFZ-UHFFFAOYSA-N -1 3 202.217 1.217 50 0 BDAAHM Cc1[n-]n2c(nc(C)nc2=O)c1Br ZINC000071864331 180026522 /nfs/dbraw/zinc/02/65/22/180026522.db2.gz MDVCSXPJUPEDCB-UHFFFAOYSA-N -1 3 243.064 1.209 50 0 BDAAHM O=c1[n-]c2c(n(C3CCCCC3)c1=O)CCC2 ZINC000000249227 188099549 /nfs/dbraw/zinc/09/95/49/188099549.db2.gz NGLDKNMOAJMTOF-UHFFFAOYSA-N -1 3 234.299 1.531 50 0 BDAAHM CC(C)N1CCCn2nc(C(=O)[O-])cc2C1 ZINC000067688905 188129413 /nfs/dbraw/zinc/12/94/13/188129413.db2.gz UQNZFSFHNOYDPX-UHFFFAOYSA-N -1 3 223.276 1.195 50 0 BDAAHM Cc1n[nH]c(C)c1-c1ccc(-c2nnn[n-]2)cc1 ZINC000095193906 355758808 /nfs/dbraw/zinc/75/88/08/355758808.db2.gz PRDZAVHVGJEMJL-UHFFFAOYSA-N -1 3 240.270 1.874 50 0 BDAAHM Cc1n[nH]c(C)c1-c1ccc(-c2nn[n-]n2)cc1 ZINC000095193906 355758811 /nfs/dbraw/zinc/75/88/11/355758811.db2.gz PRDZAVHVGJEMJL-UHFFFAOYSA-N -1 3 240.270 1.874 50 0 BDAAHM Nc1nc(Oc2ccccc2F)cc(=O)[n-]1 ZINC000006645862 356990227 /nfs/dbraw/zinc/99/02/27/356990227.db2.gz VFXDIMOHAAJEDS-UHFFFAOYSA-N -1 3 221.191 1.284 50 0 BDAAHM NC(=O)c1ccc([O-])cc1C(F)(F)F ZINC000040572026 181301306 /nfs/dbraw/zinc/30/13/06/181301306.db2.gz YNGWPMPAPRAOOE-UHFFFAOYSA-N -1 3 205.135 1.510 50 0 BDAAHM NC(=S)c1ccc(Br)cc1[O-] ZINC000083358452 181320466 /nfs/dbraw/zinc/32/04/66/181320466.db2.gz UKFOQBDNSJCHEY-UHFFFAOYSA-N -1 3 232.102 1.789 50 0 BDAAHM COc1cc(C(=O)n2nc(C)cc2C)ccc1[O-] ZINC000001399761 367661048 /nfs/dbraw/zinc/66/10/48/367661048.db2.gz YRCJQSOMTKRNQO-UHFFFAOYSA-N -1 3 246.266 1.903 50 0 BDAAHM Cc1cc(=O)[n-]c(CCNC(=O)C2CC=CC2)n1 ZINC000584890014 369037853 /nfs/dbraw/zinc/03/78/53/369037853.db2.gz QHITUBJNJJYLRO-UHFFFAOYSA-N -1 3 247.298 1.116 50 0 BDAAHM O=C(N[C@@H]1CCc2ccc(F)cc21)c1c[n-]nn1 ZINC000069812055 182313005 /nfs/dbraw/zinc/31/30/05/182313005.db2.gz PJTNBFWPOYNYBX-SNVBAGLBSA-N -1 3 246.245 1.361 50 0 BDAAHM O=C(N[C@@H]1CCc2ccc(F)cc21)c1cnn[n-]1 ZINC000069812055 182313009 /nfs/dbraw/zinc/31/30/09/182313009.db2.gz PJTNBFWPOYNYBX-SNVBAGLBSA-N -1 3 246.245 1.361 50 0 BDAAHM O=C(N[C@@H]1CCc2ccc(F)cc21)c1cn[n-]n1 ZINC000069812055 182313011 /nfs/dbraw/zinc/31/30/11/182313011.db2.gz PJTNBFWPOYNYBX-SNVBAGLBSA-N -1 3 246.245 1.361 50 0 BDAAHM O=C(Nc1ccc(Cl)c(F)c1)c1cnn[n-]1 ZINC000048937176 182352344 /nfs/dbraw/zinc/35/23/44/182352344.db2.gz CUBDIVXRUYYUQC-UHFFFAOYSA-N -1 3 240.625 1.850 50 0 BDAAHM O=C(Nc1ccc(Cl)c(F)c1)c1c[n-]nn1 ZINC000048937176 182352346 /nfs/dbraw/zinc/35/23/46/182352346.db2.gz CUBDIVXRUYYUQC-UHFFFAOYSA-N -1 3 240.625 1.850 50 0 BDAAHM O=C(Nc1ccc(Cl)c(F)c1)c1cn[n-]n1 ZINC000048937176 182352348 /nfs/dbraw/zinc/35/23/48/182352348.db2.gz CUBDIVXRUYYUQC-UHFFFAOYSA-N -1 3 240.625 1.850 50 0 BDAAHM O=C([O-])Cc1cncc([C@@H]2CCCCN2)c1 ZINC000086003148 182493323 /nfs/dbraw/zinc/49/33/23/182493323.db2.gz MCXRVULLNLEINL-NSHDSACASA-N -1 3 220.272 1.523 50 0 BDAAHM O=c1nncc(Nc2ccc(F)cc2)[n-]1 ZINC000011991000 183009979 /nfs/dbraw/zinc/00/99/79/183009979.db2.gz TYMMRSCSIOMABM-UHFFFAOYSA-N -1 3 206.180 1.048 50 0 BDAAHM [O-][C@@]1(C(Cl)(Cl)Cl)CC=NO1 ZINC000004280694 183215239 /nfs/dbraw/zinc/21/52/39/183215239.db2.gz VHZMBXBPSPAPRH-VKHMYHEASA-N -1 3 204.440 1.451 50 0 BDAAHM CCCc1c(N)nc(C(N)(CC)CC)[n-]c1=O ZINC000071859352 169560920 /nfs/dbraw/zinc/56/09/20/169560920.db2.gz PVEBQCMDKNEHGT-UHFFFAOYSA-N -1 3 238.335 1.279 50 0 BDAAHM FC(F)(F)Oc1cccc(-c2nnn[n-]2)c1 ZINC000002572611 383978053 /nfs/dbraw/zinc/97/80/53/383978053.db2.gz YKYWVXHVSVSQOX-UHFFFAOYSA-N -1 3 230.149 1.765 50 0 BDAAHM FC(F)(F)Oc1cccc(-c2nn[n-]n2)c1 ZINC000002572611 383978061 /nfs/dbraw/zinc/97/80/61/383978061.db2.gz YKYWVXHVSVSQOX-UHFFFAOYSA-N -1 3 230.149 1.765 50 0 BDAAHM O=Cc1cc([O-])ccc1I ZINC000001870460 383938789 /nfs/dbraw/zinc/93/87/89/383938789.db2.gz JRJRYFRHGBHRHI-UHFFFAOYSA-N -1 3 248.019 1.809 50 0 BDAAHM O=Cc1cc([O-])ccc1Br ZINC000001857510 383939085 /nfs/dbraw/zinc/93/90/85/383939085.db2.gz SCRQAWQJSSKCFN-UHFFFAOYSA-N -1 3 201.019 1.967 50 0 in-vitro BDAAHM CC(C)C[C@@]1(c2ccccc2)NC(=O)[N-]C1=O ZINC000002047090 383947190 /nfs/dbraw/zinc/94/71/90/383947190.db2.gz SYVOCCKCQWJPAH-ZDUSSCGKSA-N -1 3 232.283 1.767 50 0 BDAAHM CN[C@@H](C(=O)[O-])c1c(F)cccc1F ZINC000037180925 383953109 /nfs/dbraw/zinc/95/31/09/383953109.db2.gz NYAGSXGFFKMQOZ-MRVPVSSYSA-N -1 3 201.172 1.310 50 0 biogenic BDAAHM CN(C)CCn1c(=O)c2ccccc2[n-]c1=S ZINC000003394869 384009818 /nfs/dbraw/zinc/00/98/18/384009818.db2.gz GQCRCQLETCLZLO-UHFFFAOYSA-N -1 3 249.339 1.247 50 0 BDAAHM Cc1nc(I)ccc1[O-] ZINC000071254785 384153935 /nfs/dbraw/zinc/15/39/35/384153935.db2.gz KJIFHCTXFFMUIH-UHFFFAOYSA-N -1 3 235.024 1.700 50 0 BDAAHM O=C([O-])CNCc1c(F)cccc1Cl ZINC000019787686 384538918 /nfs/dbraw/zinc/53/89/18/384538918.db2.gz XZYXFXNWIPOFOB-UHFFFAOYSA-N -1 3 217.627 1.653 50 0 BDAAHM O=c1[n-]c(=O)n([C@@H]2C=CCCC2)cc1Cl ZINC000085253229 384768535 /nfs/dbraw/zinc/76/85/35/384768535.db2.gz ZHZOBVNMXRPPOY-SSDOTTSWSA-N -1 3 226.663 1.471 50 0 BDAAHM O=C([O-])CN1CCC(C(F)(F)F)CC1 ZINC000083889901 384812109 /nfs/dbraw/zinc/81/21/09/384812109.db2.gz UUTVKHVRDRNZCK-UHFFFAOYSA-N -1 3 211.183 1.345 50 0 BDAAHM O=c1ccnc(C=Cc2ccc3c(c2)CCO3)[n-]1 ZINC000098052963 384953590 /nfs/dbraw/zinc/95/35/90/384953590.db2.gz DXUCJPVOIXQTMA-RQOWECAXSA-N -1 3 240.262 1.875 50 0 BDAAHM Cc1csc([C@H](C)NC(=O)c2c[n-]nn2)n1 ZINC000082397584 385006922 /nfs/dbraw/zinc/00/69/22/385006922.db2.gz PPTNUILNJMZXFR-LURJTMIESA-N -1 3 237.288 1.061 50 0 BDAAHM Cc1csc([C@H](C)NC(=O)c2cnn[n-]2)n1 ZINC000082397584 385006928 /nfs/dbraw/zinc/00/69/28/385006928.db2.gz PPTNUILNJMZXFR-LURJTMIESA-N -1 3 237.288 1.061 50 0 BDAAHM Cc1csc([C@H](C)NC(=O)c2cn[n-]n2)n1 ZINC000082397584 385006932 /nfs/dbraw/zinc/00/69/32/385006932.db2.gz PPTNUILNJMZXFR-LURJTMIESA-N -1 3 237.288 1.061 50 0 BDAAHM Cc1ccc(SCc2cc(=O)[n-]c(N)n2)cc1 ZINC000030714376 385026648 /nfs/dbraw/zinc/02/66/48/385026648.db2.gz ITRVQJAEGVOEDT-UHFFFAOYSA-N -1 3 247.323 1.953 50 0 BDAAHM COC(=O)c1cc(-c2ccccc2)nc(=O)[n-]1 ZINC000033494271 385241262 /nfs/dbraw/zinc/24/12/62/385241262.db2.gz CFPLMTDPWYMZLA-UHFFFAOYSA-N -1 3 230.223 1.636 50 0 BDAAHM C[N-]S(=O)(=O)c1ccc(Cl)cc1F ZINC000007374474 385903026 /nfs/dbraw/zinc/90/30/26/385903026.db2.gz JCJLFJWQQBWBLH-UHFFFAOYSA-N -1 3 223.656 1.387 50 0 BDAAHM Cc1ccc(C(=O)N2C[C@@H](C)O[C@@H](C)C2)c([O-])c1 ZINC000012914144 386891168 /nfs/dbraw/zinc/89/11/68/386891168.db2.gz VZDMHRBKEKXCBE-PHIMTYICSA-N -1 3 249.310 1.950 50 0 BDAAHM O=S(=O)(CCC1CCCC1)[N-]c1cn[nH]c1 ZINC000333635338 387048093 /nfs/dbraw/zinc/04/80/93/387048093.db2.gz AZBRCEJXOHRLCE-UHFFFAOYSA-N -1 3 243.332 1.732 50 0 BDAAHM Cc1ccc2nc(SCc3nnn[n-]3)[nH]c2c1 ZINC000075572290 387292402 /nfs/dbraw/zinc/29/24/02/387292402.db2.gz HIBMHCVYDBCMGF-UHFFFAOYSA-N -1 3 246.299 1.677 50 0 BDAAHM Cc1ccc2[nH]c(SCc3nn[n-]n3)nc2c1 ZINC000075572290 387292406 /nfs/dbraw/zinc/29/24/06/387292406.db2.gz HIBMHCVYDBCMGF-UHFFFAOYSA-N -1 3 246.299 1.677 50 0 BDAAHM Cc1ccc2nc(SCc3nn[n-]n3)[nH]c2c1 ZINC000075572290 387292414 /nfs/dbraw/zinc/29/24/14/387292414.db2.gz HIBMHCVYDBCMGF-UHFFFAOYSA-N -1 3 246.299 1.677 50 0 BDAAHM CC(C)(S)[C@H](Nc1ccncc1)C(=O)[O-] ZINC000006693083 387610216 /nfs/dbraw/zinc/61/02/16/387610216.db2.gz LZDSGOXJZBKXKE-MRVPVSSYSA-N -1 3 226.301 1.655 50 0 BDAAHM Cc1ccc([O-])c(C(=O)N2CCO[C@H](C)[C@H]2C)c1 ZINC000151021222 387648216 /nfs/dbraw/zinc/64/82/16/387648216.db2.gz DUZLOWZMCURCLG-GHMZBOCLSA-N -1 3 249.310 1.950 50 0 BDAAHM COC(=O)c1ccc(C(=O)Nc2cccnc2)[n-]1 ZINC000431272983 387696474 /nfs/dbraw/zinc/69/64/74/387696474.db2.gz CFJBAOAOHTVAQY-UHFFFAOYSA-N -1 3 245.238 1.449 50 0 BDAAHM CCO[N-]C(=O)Cc1cnn(-c2ccccc2)c1 ZINC000036393789 387789750 /nfs/dbraw/zinc/78/97/50/387789750.db2.gz IJSCZCWVRSWKPE-UHFFFAOYSA-N -1 3 245.282 1.483 50 0 BDAAHM Cc1nnc([N-]C(=O)c2c(C)noc2C)s1 ZINC000013330523 387977806 /nfs/dbraw/zinc/97/78/06/387977806.db2.gz UGHSQGYFNHFTMH-UHFFFAOYSA-N -1 3 238.272 1.704 50 0 BDAAHM Cc1noc(C)c1S(=O)(=O)[N-]CC(C)C ZINC000007375545 388084642 /nfs/dbraw/zinc/08/46/42/388084642.db2.gz RNTFWGBASNNJPY-UHFFFAOYSA-N -1 3 232.305 1.226 50 0 BDAAHM Cc1cc(=O)[n-]c([C@@H](C)Sc2ncc[nH]2)n1 ZINC000089599319 388354184 /nfs/dbraw/zinc/35/41/84/388354184.db2.gz PQECTQYMUJIKJS-SSDOTTSWSA-N -1 3 236.300 1.655 50 0 BDAAHM COC[C@H](C)C(=O)Nc1ncccc1[O-] ZINC000097085047 388834236 /nfs/dbraw/zinc/83/42/36/388834236.db2.gz GXFDDAZTCPNXNB-ZETCQYMHSA-N -1 3 210.233 1.008 50 0 BDAAHM CON=C([O-])N1CCc2c1cccc2Cl ZINC000167059308 410569533 /nfs/dbraw/zinc/56/95/33/410569533.db2.gz WGWTWTMUVPOAOM-UHFFFAOYSA-N -1 3 226.663 1.974 50 0 BDAAHM CO[N-]C(=O)N1CCc2c1cccc2Cl ZINC000167059308 410569536 /nfs/dbraw/zinc/56/95/36/410569536.db2.gz WGWTWTMUVPOAOM-UHFFFAOYSA-N -1 3 226.663 1.974 50 0 BDAAHM CCN1CCc2nc(C)c(C(=O)[O-])cc2C1 ZINC000082480989 170025580 /nfs/dbraw/zinc/02/55/80/170025580.db2.gz MTUXAHRFOBZBNJ-UHFFFAOYSA-N -1 3 220.272 1.466 50 0 BDAAHM CC[N-]S(=O)(=O)c1cc(Cl)ccc1OC ZINC000000528393 170137323 /nfs/dbraw/zinc/13/73/23/170137323.db2.gz TVNRHGLWNZWIFZ-UHFFFAOYSA-N -1 3 249.719 1.647 50 0 BDAAHM CCOC(=O)c1c(C)[n-]c(=O)nc1SCC ZINC000004317550 170289937 /nfs/dbraw/zinc/28/99/37/170289937.db2.gz DFNAIJMFXZWIBU-UHFFFAOYSA-N -1 3 242.300 1.367 50 0 BDAAHM CC[C@H](C)C(=O)Nc1cccc2c1C(=O)[N-]C2=O ZINC000016648554 171255934 /nfs/dbraw/zinc/25/59/34/171255934.db2.gz NQEXPFZICCDYJA-ZETCQYMHSA-N -1 3 246.266 1.555 50 0 BDAAHM CC[C@H](C)NC(=O)c1ccc(OC)cc1[O-] ZINC000019837184 171337001 /nfs/dbraw/zinc/33/70/01/171337001.db2.gz ZKTHWIWOUKBXMU-QMMMGPOBSA-N -1 3 223.272 1.929 50 0 BDAAHM CCn1c(N)nc2cc(C(=O)[O-])ccc21 ZINC000088613607 172145760 /nfs/dbraw/zinc/14/57/60/172145760.db2.gz BTCQOKLMQNPBKN-UHFFFAOYSA-N -1 3 205.217 1.337 50 0 BDAAHM COC(=O)c1cc2sc(C=O)cc2[n-]1 ZINC000169794991 173864640 /nfs/dbraw/zinc/86/46/40/173864640.db2.gz PUHJYPWZKYNWFJ-UHFFFAOYSA-N -1 3 209.226 1.829 50 0 BDAAHM COCC(=O)Nc1cc(Cl)cc(C)c1[O-] ZINC000098010313 174058897 /nfs/dbraw/zinc/05/88/97/174058897.db2.gz VTRUJGCZHUGBRO-UHFFFAOYSA-N -1 3 229.663 1.939 50 0 BDAAHM COc1ccc(C(=O)NCC2CC2)c([O-])c1 ZINC000019837615 175059407 /nfs/dbraw/zinc/05/94/07/175059407.db2.gz JQWDJMQOUFYTGH-UHFFFAOYSA-N -1 3 221.256 1.541 50 0 BDAAHM COc1ccc([C@H](N)C(=O)[O-])c2ccccc12 ZINC000004202362 175191027 /nfs/dbraw/zinc/19/10/27/175191027.db2.gz GJOJMRIHNOFQBJ-LBPRGKRZSA-N -1 3 231.251 1.933 50 0 BDAAHM COc1ccc([C@H](N)C(=O)[O-])cc1Cl ZINC000002582473 175191086 /nfs/dbraw/zinc/19/10/86/175191086.db2.gz FOSCCJQLVQVWDM-QMMMGPOBSA-N -1 3 215.636 1.433 50 0 BDAAHM C[C@H]1CCC[C@@H]1NC(=O)c1ccc2n[n-]nc2c1 ZINC000084691764 177125590 /nfs/dbraw/zinc/12/55/90/177125590.db2.gz SFBXJNAMANYWNR-WPRPVWTQSA-N -1 3 244.298 1.876 50 0 BDAAHM O=C1c2ccncc2C(=O)N1c1ccc([O-])cc1 ZINC000071336828 398147373 /nfs/dbraw/zinc/14/73/73/398147373.db2.gz MXFUVJSPJIKCST-UHFFFAOYSA-N -1 3 240.218 1.588 50 0 BDAAHM COC[C@@H]1CCCN1Cc1cccc(C(=O)[O-])c1 ZINC000240824939 398160179 /nfs/dbraw/zinc/16/01/79/398160179.db2.gz QMKFETIJHJLYOQ-ZDUSSCGKSA-N -1 3 249.310 1.996 50 0 BDAAHM Cc1sc2ccc([O-])cc2[n+]1CCC(=O)[O-] ZINC000000302373 342682860 /nfs/dbraw/zinc/68/28/60/342682860.db2.gz WASHAFQBJKJFRU-UHFFFAOYSA-O -1 3 238.288 1.678 50 0 BDAAHM NNc1ccc(-c2ccccc2[O-])nn1 ZINC000000535818 342689425 /nfs/dbraw/zinc/68/94/25/342689425.db2.gz FQAVRLYSVOWADY-UHFFFAOYSA-N -1 3 202.217 1.135 50 0 BDAAHM CSc1cccc(NC(=O)c2nc[n-]n2)c1 ZINC000001096531 342697494 /nfs/dbraw/zinc/69/74/94/342697494.db2.gz MHUIMBVONDGQKL-UHFFFAOYSA-N -1 3 234.284 1.779 50 0 BDAAHM N[C@H](C(=O)[O-])c1ccc2ccccc2c1 ZINC000004202364 342743612 /nfs/dbraw/zinc/74/36/12/342743612.db2.gz XAJPMFUAJFQIIT-NSHDSACASA-N -1 3 201.225 1.924 50 0 BDAAHM N[C@H](C(=O)[O-])c1cc(F)cc(Cl)c1 ZINC000002528432 342722955 /nfs/dbraw/zinc/72/29/55/342722955.db2.gz VWPYWHBZIUYVIO-ZETCQYMHSA-N -1 3 203.600 1.564 50 0 BDAAHM N[C@H](C(=O)[O-])c1cc(F)c(F)cc1F ZINC000002528425 342722957 /nfs/dbraw/zinc/72/29/57/342722957.db2.gz CJTOUVYPNIXPGH-ZETCQYMHSA-N -1 3 205.135 1.188 50 0 BDAAHM NN=c1nc(C2CC2)cc(C(F)F)[n-]1 ZINC000002554186 342723730 /nfs/dbraw/zinc/72/37/30/342723730.db2.gz KAUDBIDUNQLYCR-UHFFFAOYSA-N -1 3 200.192 1.577 50 0 BDAAHM NN=c1nc(C(F)F)cc(C2CC2)[n-]1 ZINC000002554186 342723732 /nfs/dbraw/zinc/72/37/32/342723732.db2.gz KAUDBIDUNQLYCR-UHFFFAOYSA-N -1 3 200.192 1.577 50 0 BDAAHM N[C@H](C(=O)[O-])c1ccc(F)c(Br)c1 ZINC000002582470 342725483 /nfs/dbraw/zinc/72/54/83/342725483.db2.gz MDZOSIXTARMDBU-ZETCQYMHSA-N -1 3 248.051 1.673 50 0 BDAAHM Cc1oc(CC(C)C)c(CN)c1C(=O)[O-] ZINC000002586580 342725899 /nfs/dbraw/zinc/72/58/99/342725899.db2.gz UDHBELQCCIULDQ-UHFFFAOYSA-N -1 3 211.261 1.943 50 0 BDAAHM NN1C(=O)c2cccc3cc([O-])cc(c32)C1=O ZINC000005059642 342757389 /nfs/dbraw/zinc/75/73/89/342757389.db2.gz IGDASURZQZXOAY-UHFFFAOYSA-N -1 3 228.207 1.015 50 0 BDAAHM O=c1ccc(S(=O)(=O)c2ccccc2)n[n-]1 ZINC000011536236 342841390 /nfs/dbraw/zinc/84/13/90/342841390.db2.gz ZICCKDUVBPQRQT-UHFFFAOYSA-N -1 3 236.252 1.015 50 0 in-vivo BDAAHM COC(=O)Cc1cc(Br)ccc1[O-] ZINC000015042904 342890921 /nfs/dbraw/zinc/89/09/21/342890921.db2.gz WDMIWHBNMUBGHF-UHFFFAOYSA-N -1 3 245.072 1.870 50 0 BDAAHM C[C@@](N)(C(=O)[O-])c1ccc(C(F)(F)F)cc1 ZINC000019477664 342949477 /nfs/dbraw/zinc/94/94/77/342949477.db2.gz YYBFUYCZERJTQH-VIFPVBQESA-N -1 3 233.189 1.964 50 0 biogenic BDAAHM O=C(c1cccc([O-])c1)N1CCC(=O)CC1 ZINC000019423627 342948043 /nfs/dbraw/zinc/94/80/43/342948043.db2.gz TXZKOTKGXCJNGM-UHFFFAOYSA-N -1 3 219.240 1.197 50 0 BDAAHM NN=c1[n-]ccnc1Oc1ccccc1 ZINC000032951456 343245678 /nfs/dbraw/zinc/24/56/78/343245678.db2.gz PSPGCSXKABXZTD-UHFFFAOYSA-N -1 3 202.217 1.555 50 0 BDAAHM C[C@H](Nc1cc(=O)[n-]c(=O)[nH]1)c1ccccc1 ZINC000001746071 343767846 /nfs/dbraw/zinc/76/78/46/343767846.db2.gz QMOZZFOMLNHYTQ-QMMMGPOBSA-N -1 3 231.255 1.236 50 0 BDAAHM [O-]c1csc(Nc2cccc(F)c2)n1 ZINC000004745875 344156722 /nfs/dbraw/zinc/15/67/22/344156722.db2.gz XFEVSQFSSYRMHN-UHFFFAOYSA-N -1 3 210.233 1.867 50 0 BDAAHM CCCCSc1nc(=O)cc([O-])n1CC ZINC000100834271 344416952 /nfs/dbraw/zinc/41/69/52/344416952.db2.gz VXDABDPHWLWPLP-UHFFFAOYSA-N -1 3 228.317 1.861 50 0 BDAAHM CCOc1ccc(Cc2nnn[n-]2)cc1 ZINC000004724489 346607266 /nfs/dbraw/zinc/60/72/66/346607266.db2.gz AICRKWNKCUGGOF-UHFFFAOYSA-N -1 3 204.233 1.189 50 0 BDAAHM CCOc1ccc(Cc2nn[n-]n2)cc1 ZINC000004724489 346607270 /nfs/dbraw/zinc/60/72/70/346607270.db2.gz AICRKWNKCUGGOF-UHFFFAOYSA-N -1 3 204.233 1.189 50 0 BDAAHM Cc1ccccc1-n1cc2cn[n-]c(=O)c2n1 ZINC000075149077 179241569 /nfs/dbraw/zinc/24/15/69/179241569.db2.gz VOHCUGGUVMVSPZ-UHFFFAOYSA-N -1 3 226.239 1.830 50 0 BDAAHM CC(C)[C@@H](C(=O)Nc1ccncc1[O-])N(C)C ZINC000195557076 347641171 /nfs/dbraw/zinc/64/11/71/347641171.db2.gz HQADLSLUZSXRKW-NSHDSACASA-N -1 3 237.303 1.312 50 0 BDAAHM CCN(CC)Cc1ccc(C(=O)[O-])cn1 ZINC000087223898 323237137 /nfs/dbraw/zinc/23/71/37/323237137.db2.gz KDYJFQQRMARTHN-UHFFFAOYSA-N -1 3 208.261 1.622 50 0 BDAAHM Cc1nc2ccccc2nc(C)c1=N[O-] ZINC000013130090 180103372 /nfs/dbraw/zinc/10/33/72/180103372.db2.gz QDZRKMVGVOWFHT-UHFFFAOYSA-N -1 3 201.229 1.537 50 0 BDAAHM CC(C)[C@H](O)CC(=O)Nc1ccc([O-])cc1F ZINC000124611394 191078375 /nfs/dbraw/zinc/07/83/75/191078375.db2.gz UFILWYAXIVVUKJ-LLVKDONJSA-N -1 3 241.262 1.877 50 0 BDAAHM CCCCC(=O)[N-]c1nnnn1CCC ZINC000004670749 168629013 /nfs/dbraw/zinc/62/90/13/168629013.db2.gz QIKHIDKUJVCERN-UHFFFAOYSA-N -1 3 211.269 1.212 50 0 BDAAHM CCc1nc2ccccc2n1Cc1nnn[n-]1 ZINC000095178214 350656438 /nfs/dbraw/zinc/65/64/38/350656438.db2.gz HVZPOQSTFRFORG-UHFFFAOYSA-N -1 3 228.259 1.160 50 0 BDAAHM CCc1nc2ccccc2n1Cc1nn[n-]n1 ZINC000095178214 350656441 /nfs/dbraw/zinc/65/64/41/350656441.db2.gz HVZPOQSTFRFORG-UHFFFAOYSA-N -1 3 228.259 1.160 50 0 BDAAHM Nc1nc(=O)[n-]c2sc3c(c21)CCCC3 ZINC000005847261 351263008 /nfs/dbraw/zinc/26/30/08/351263008.db2.gz VNCNQDPRMVZSCZ-UHFFFAOYSA-N -1 3 221.285 1.446 50 0 BDAAHM C[C@]1(C(=O)NCc2ncccc2[O-])C[C@H]1F ZINC000335145880 352390900 /nfs/dbraw/zinc/39/09/00/352390900.db2.gz HMDYQAVNHZSTFI-KOLCDFICSA-N -1 3 224.235 1.152 50 0 BDAAHM CN(C)c1c(F)cc(-c2nnn[n-]2)cc1F ZINC000000138793 188081538 /nfs/dbraw/zinc/08/15/38/188081538.db2.gz HXPUWFONCVJJJH-UHFFFAOYSA-N -1 3 225.202 1.211 50 0 BDAAHM CN(C)c1c(F)cc(-c2nn[n-]n2)cc1F ZINC000000138793 188081540 /nfs/dbraw/zinc/08/15/40/188081540.db2.gz HXPUWFONCVJJJH-UHFFFAOYSA-N -1 3 225.202 1.211 50 0 BDAAHM CC(=O)c1c(C)[nH]c(=O)c(C(C)C)c1[O-] ZINC000006493689 188103066 /nfs/dbraw/zinc/10/30/66/188103066.db2.gz FDXUZZUYFDKIEB-UHFFFAOYSA-N -1 3 209.245 1.715 50 0 BDAAHM CC1(C)Cc2ccc(C(=O)N3CCC3)c([O-])c2O1 ZINC000078650783 188087701 /nfs/dbraw/zinc/08/77/01/188087701.db2.gz ACDWHTRHJJZZJC-UHFFFAOYSA-N -1 3 247.294 1.952 50 0 BDAAHM O=c1[n-]nc2n1-c1cc(Cl)ccc1OC2 ZINC000044672246 188123962 /nfs/dbraw/zinc/12/39/62/188123962.db2.gz DZZMCVDRSUOUQK-UHFFFAOYSA-N -1 3 223.619 1.106 50 0 BDAAHM COc1ccc(F)c(-c2cc(=O)[n-]c(N)n2)c1 ZINC000065536638 188129896 /nfs/dbraw/zinc/12/98/96/188129896.db2.gz FELYYPGHBOQZIP-UHFFFAOYSA-N -1 3 235.218 1.167 50 0 BDAAHM Cc1c2c(ccc1Br)C(=O)C(=O)[N-]2 ZINC000115216467 188218564 /nfs/dbraw/zinc/21/85/64/188218564.db2.gz GTMRDSCDZYHHFY-UHFFFAOYSA-N -1 3 240.056 1.892 50 0 BDAAHM Cc1cccc(C(=O)N2CC(CF)C2)c1[O-] ZINC000335221567 355061771 /nfs/dbraw/zinc/06/17/71/355061771.db2.gz KHCJSJWGJKBTKI-UHFFFAOYSA-N -1 3 223.247 1.742 50 0 BDAAHM COC[C@H]1CCCN1C(=O)c1cccc(C)c1[O-] ZINC000170019158 361377413 /nfs/dbraw/zinc/37/74/13/361377413.db2.gz PQULOUGMXDIQOT-LLVKDONJSA-N -1 3 249.310 1.952 50 0 BDAAHM NC1(c2nc(C(F)(F)F)cc(=O)[n-]2)CCCC1 ZINC000071398223 181335318 /nfs/dbraw/zinc/33/53/18/181335318.db2.gz BQWZKXPDCVVQDG-UHFFFAOYSA-N -1 3 247.220 1.929 50 0 BDAAHM O=C(Nc1cccc2nsnc21)c1nc[n-]n1 ZINC000005731236 182374941 /nfs/dbraw/zinc/37/49/41/182374941.db2.gz JMUCTUCUQPXZKW-UHFFFAOYSA-N -1 3 246.255 1.062 50 0 BDAAHM O=C(Nc1ccccc1[O-])[C@@H]1CCCO1 ZINC000009694344 182380130 /nfs/dbraw/zinc/38/01/30/182380130.db2.gz GKZKXPZTTJEWDK-JTQLQIEISA-N -1 3 207.229 1.510 50 0 BDAAHM O=c1nncc(Nc2cccc(F)c2)[n-]1 ZINC000005183630 183009810 /nfs/dbraw/zinc/00/98/10/183009810.db2.gz WJLYAPWEPBFRHE-UHFFFAOYSA-N -1 3 206.180 1.048 50 0 BDAAHM CCCCc1cc([N-]C(=O)COC)on1 ZINC000081760263 169017719 /nfs/dbraw/zinc/01/77/19/169017719.db2.gz HWVRDGCOYBBGAK-UHFFFAOYSA-N -1 3 212.249 1.602 50 0 BDAAHM O=c1[n-]ncc2cn(-c3ccccc3)nc21 ZINC000020272329 183309950 /nfs/dbraw/zinc/30/99/50/183309950.db2.gz DFBBAANEEGYHJD-UHFFFAOYSA-N -1 3 212.212 1.521 50 0 BDAAHM O=c1nncc(-c2ccc(Cl)cc2)[n-]1 ZINC000020096023 183310197 /nfs/dbraw/zinc/31/01/97/183310197.db2.gz XZZZYLZFIUFISC-UHFFFAOYSA-N -1 3 207.620 1.898 50 0 BDAAHM O=c1[n-]c(=O)c2ncc(-c3ccccc3)nc2[nH]1 ZINC000000331380 383852830 /nfs/dbraw/zinc/85/28/30/383852830.db2.gz ZXXJZGLHZHPGGH-UHFFFAOYSA-N -1 3 240.222 1.086 50 0 BDAAHM CN[C@H](C(=O)[O-])c1c(F)cccc1F ZINC000037180923 383953125 /nfs/dbraw/zinc/95/31/25/383953125.db2.gz NYAGSXGFFKMQOZ-QMMMGPOBSA-N -1 3 201.172 1.310 50 0 biogenic BDAAHM CN[C@H](C(=O)[O-])c1cc(F)ccc1F ZINC000037180373 383954016 /nfs/dbraw/zinc/95/40/16/383954016.db2.gz CKSBJYFSKSPAMJ-QMMMGPOBSA-N -1 3 201.172 1.310 50 0 biogenic BDAAHM CC[C@@H](C)[C@@H](C)C(=O)Nc1nnc(OC)[n-]1 ZINC000097079778 384323945 /nfs/dbraw/zinc/32/39/45/384323945.db2.gz UCPMDNYUOVGZEZ-RNFRBKRXSA-N -1 3 226.280 1.434 50 0 BDAAHM CC[C@@H](C)[C@@H](C)C(=O)Nc1n[n-]c(OC)n1 ZINC000097079778 384323952 /nfs/dbraw/zinc/32/39/52/384323952.db2.gz UCPMDNYUOVGZEZ-RNFRBKRXSA-N -1 3 226.280 1.434 50 0 BDAAHM CC[C@@H](C)[C@@H](C)C(=O)Nc1nc(OC)n[n-]1 ZINC000097079778 384323958 /nfs/dbraw/zinc/32/39/58/384323958.db2.gz UCPMDNYUOVGZEZ-RNFRBKRXSA-N -1 3 226.280 1.434 50 0 BDAAHM CCN(CC)Cc1ccccc1S(=O)(=O)[O-] ZINC000078210639 384433486 /nfs/dbraw/zinc/43/34/86/384433486.db2.gz MRNGXUMOFDTTOZ-UHFFFAOYSA-N -1 3 243.328 1.775 50 0 BDAAHM C[C@H](NCc1ccccc1Cl)C(=O)[O-] ZINC000019787706 384537864 /nfs/dbraw/zinc/53/78/64/384537864.db2.gz FHNTYTHJNWCVLN-ZETCQYMHSA-N -1 3 213.664 1.903 50 0 BDAAHM CC(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000100031415 384610708 /nfs/dbraw/zinc/61/07/08/384610708.db2.gz BQBFGIIQPXLTKM-UHFFFAOYSA-N -1 3 213.258 1.261 50 0 BDAAHM O=c1cc([O-])[nH]c(=S)n1C1CCCC1 ZINC000100433901 384641404 /nfs/dbraw/zinc/64/14/04/384641404.db2.gz KKHUVYYAKIYTTL-UHFFFAOYSA-N -1 3 212.274 1.727 50 0 BDAAHM O=c1cc([O-])n(C2CCCC2)c(=S)[nH]1 ZINC000100433901 384641411 /nfs/dbraw/zinc/64/14/11/384641411.db2.gz KKHUVYYAKIYTTL-UHFFFAOYSA-N -1 3 212.274 1.727 50 0 BDAAHM O=C1[N-]C(=O)[C@]2(CCc3cc(Cl)ccc32)N1 ZINC000082163920 384647151 /nfs/dbraw/zinc/64/71/51/384647151.db2.gz SJSKAURFWDHHOB-LLVKDONJSA-N -1 3 236.658 1.321 50 0 BDAAHM O=C([N-]c1nncs1)c1cc(Cl)ccn1 ZINC000021216322 384654498 /nfs/dbraw/zinc/65/44/98/384654498.db2.gz MFDHOQYLSKKVDF-UHFFFAOYSA-N -1 3 240.675 1.839 50 0 BDAAHM O=C(Nc1ncccc1[O-])c1ccoc1 ZINC000021901854 384702984 /nfs/dbraw/zinc/70/29/84/384702984.db2.gz 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Nc1nc(Oc2ccc(F)cc2)cc(=O)[n-]1 ZINC000006493890 359691592 /nfs/dbraw/zinc/69/15/92/359691592.db2.gz UZINNAKBMWXARB-UHFFFAOYSA-N -1 3 221.191 1.284 50 0 BDAAHM COC(=O)Cc1nc2cccc([O-])c2s1 ZINC000238403529 360996464 /nfs/dbraw/zinc/99/64/64/360996464.db2.gz WIEVGRWAGKWBMW-UHFFFAOYSA-N -1 3 223.253 1.717 50 0 BDAAHM CO[N-]C(=O)Cc1ccc2c(c1)CCCC2 ZINC000036764468 361397905 /nfs/dbraw/zinc/39/79/05/361397905.db2.gz XOKCDLCYQPRRRP-UHFFFAOYSA-N -1 3 219.284 1.786 50 0 BDAAHM O=C1[N-]c2cc(Br)c(F)cc2C1=O ZINC000146149101 368394015 /nfs/dbraw/zinc/39/40/15/368394015.db2.gz ZWODPNMMHAURNN-UHFFFAOYSA-N -1 3 244.019 1.723 50 0 BDAAHM O=c1[nH]cccc1-c1nc2ccccc2[n-]1 ZINC000013125649 371009625 /nfs/dbraw/zinc/00/96/25/371009625.db2.gz MCWLTPVWCCSFBD-UHFFFAOYSA-N -1 3 211.224 1.918 50 0 BDAAHM O=C(Nc1ccc(F)cc1Cl)c1cnn[n-]1 ZINC000088383543 182356458 /nfs/dbraw/zinc/35/64/58/182356458.db2.gz QXQPMHGSSXPIFL-UHFFFAOYSA-N -1 3 240.625 1.850 50 0 BDAAHM O=C(Nc1ccc(F)cc1Cl)c1c[n-]nn1 ZINC000088383543 182356459 /nfs/dbraw/zinc/35/64/59/182356459.db2.gz QXQPMHGSSXPIFL-UHFFFAOYSA-N -1 3 240.625 1.850 50 0 BDAAHM O=C(Nc1ccc(F)cc1Cl)c1cn[n-]n1 ZINC000088383543 182356461 /nfs/dbraw/zinc/35/64/61/182356461.db2.gz QXQPMHGSSXPIFL-UHFFFAOYSA-N -1 3 240.625 1.850 50 0 BDAAHM CCCOc1ccc([C@@](C)(N)C(=O)[O-])cc1 ZINC000003208111 169321760 /nfs/dbraw/zinc/32/17/60/169321760.db2.gz GOKXZTOMWWGHRR-GFCCVEGCSA-N -1 3 223.272 1.734 50 0 BDAAHM CN(C)c1cc(=O)n(Cc2ccccc2)[n-]1 ZINC000001560966 383904970 /nfs/dbraw/zinc/90/49/70/383904970.db2.gz PFAIMJPYVAUVLT-UHFFFAOYSA-N -1 3 217.272 1.294 50 0 BDAAHM C=CN1CCC(=C([O-])c2ccccc2)C1=O ZINC000006658285 384160991 /nfs/dbraw/zinc/16/09/91/384160991.db2.gz APPVLGVRZVMIEQ-NSHDSACASA-N -1 3 215.252 1.861 50 0 BDAAHM COn1c(=O)c2ccccc2[n-]c1=S ZINC000101032448 384179754 /nfs/dbraw/zinc/17/97/54/384179754.db2.gz SPDNAWBEGDGDQJ-UHFFFAOYSA-N -1 3 208.242 1.117 50 0 BDAAHM CC[C@@H](C)[C@H](C)C(=O)Nc1nnc(OC)[n-]1 ZINC000097079780 384323791 /nfs/dbraw/zinc/32/37/91/384323791.db2.gz UCPMDNYUOVGZEZ-RQJHMYQMSA-N -1 3 226.280 1.434 50 0 BDAAHM CC[C@@H](C)[C@H](C)C(=O)Nc1n[n-]c(OC)n1 ZINC000097079780 384323797 /nfs/dbraw/zinc/32/37/97/384323797.db2.gz UCPMDNYUOVGZEZ-RQJHMYQMSA-N -1 3 226.280 1.434 50 0 BDAAHM CC[C@@H](C)[C@H](C)C(=O)Nc1nc(OC)n[n-]1 ZINC000097079780 384323800 /nfs/dbraw/zinc/32/38/00/384323800.db2.gz UCPMDNYUOVGZEZ-RQJHMYQMSA-N -1 3 226.280 1.434 50 0 BDAAHM O=c1[n-]ncc(Cl)c1Br ZINC000095743132 384393712 /nfs/dbraw/zinc/39/37/12/384393712.db2.gz BGKSUIQTVRJCRP-UHFFFAOYSA-N -1 3 209.430 1.186 50 0 BDAAHM O=C([O-])C1CCN(CCOc2ccccc2)CC1 ZINC000011568082 384461739 /nfs/dbraw/zinc/46/17/39/384461739.db2.gz MOOLOOKUPWVSIZ-UHFFFAOYSA-N -1 3 249.310 1.862 50 0 BDAAHM CC(C)c1nn2cn[n-]c(=O)c2c1Cl ZINC000079124136 384484586 /nfs/dbraw/zinc/48/45/86/384484586.db2.gz KIUPXKAJNCDDIM-UHFFFAOYSA-N -1 3 212.640 1.607 50 0 BDAAHM C[C@H]1c2c(F)cccc2CCN1CC(=O)[O-] ZINC000095399533 384522398 /nfs/dbraw/zinc/52/23/98/384522398.db2.gz DFRQHENAEICHIU-QMMMGPOBSA-N -1 3 223.247 1.829 50 0 BDAAHM C[C@](N)(C(=O)[O-])c1ccccc1Br ZINC000019507544 384526639 /nfs/dbraw/zinc/52/66/39/384526639.db2.gz DAXRBOWHPVLCTN-SECBINFHSA-N -1 3 244.088 1.708 50 0 biogenic BDAAHM CC(=O)C(Sc1ncccn1)=C(C)[O-] ZINC000100021837 384611004 /nfs/dbraw/zinc/61/10/04/384611004.db2.gz PFADKNBSIBFUDF-UHFFFAOYSA-N -1 3 210.258 1.115 50 0 BDAAHM COC(=O)C[C@@H]1CC(c2ccc([O-])cc2)=NO1 ZINC000100067972 384614194 /nfs/dbraw/zinc/61/41/94/384614194.db2.gz AIXMJTYHQHQJLU-JTQLQIEISA-N -1 3 235.239 1.448 50 0 in-vitro BDAAHM O=C(Nc1ncccc1[O-])c1cccnc1 ZINC000022263262 384751980 /nfs/dbraw/zinc/75/19/80/384751980.db2.gz UKZXJIYOULIHEL-UHFFFAOYSA-N -1 3 215.212 1.435 50 0 BDAAHM CCOc1cc([C@H](N)C(=O)[O-])ccc1OC ZINC000072196335 384811029 /nfs/dbraw/zinc/81/10/29/384811029.db2.gz RSHMDDPZZGLVAD-JTQLQIEISA-N -1 3 225.244 1.178 50 0 BDAAHM CC(C)c1ccc([O-])c(C(=O)Nc2nc[nH]n2)c1 ZINC000058231345 384989120 /nfs/dbraw/zinc/98/91/20/384989120.db2.gz CSHZZQRNHZPQSG-UHFFFAOYSA-N -1 3 246.270 1.886 50 0 BDAAHM COC(=O)c1ccccc1-c1nc(Cl)n[n-]1 ZINC000061715009 385135286 /nfs/dbraw/zinc/13/52/86/385135286.db2.gz DNBDSFFMMLCHQY-UHFFFAOYSA-N -1 3 237.646 1.912 50 0 BDAAHM COC(=O)c1cc(-c2cccs2)nc(=O)[n-]1 ZINC000033494265 385240788 /nfs/dbraw/zinc/24/07/88/385240788.db2.gz ZGFAUIBJHAQOSL-UHFFFAOYSA-N -1 3 236.252 1.697 50 0 BDAAHM Nc1cc(=O)[n-]c(NCCc2ccccc2)n1 ZINC000064864383 385289960 /nfs/dbraw/zinc/28/99/60/385289960.db2.gz BXNBGTPJZNRMCL-UHFFFAOYSA-N -1 3 230.271 1.007 50 0 BDAAHM CC(=O)c1cccc(Nc2cnnc(=O)[n-]2)c1 ZINC000012112620 385538320 /nfs/dbraw/zinc/53/83/20/385538320.db2.gz PFJRIYOWGSZDRC-UHFFFAOYSA-N -1 3 230.227 1.111 50 0 BDAAHM Cn1cc(C2=C([O-])C(=O)NC2=O)c2ccccc21 ZINC000071767567 387283414 /nfs/dbraw/zinc/28/34/14/387283414.db2.gz OISDNEOLWOVHPD-UHFFFAOYSA-N -1 3 242.234 1.944 50 0 BDAAHM CC[C@H]1CN(CCCC(=O)[O-])C[C@H](C)O1 ZINC000116400471 387475316 /nfs/dbraw/zinc/47/53/16/387475316.db2.gz GLUQQWHEDJBSTA-UWVGGRQHSA-N -1 3 215.293 1.351 50 0 BDAAHM Cc1ccc([O-])c(C(=O)N2CCO[C@@H](C)[C@H]2C)c1 ZINC000151021262 387647649 /nfs/dbraw/zinc/64/76/49/387647649.db2.gz DUZLOWZMCURCLG-MNOVXSKESA-N -1 3 249.310 1.950 50 0 BDAAHM CCc1c(N)nc(C2(N)CCCCC2)[n-]c1=O ZINC000071859361 388121136 /nfs/dbraw/zinc/12/11/36/388121136.db2.gz PBUVOJUIMYSAKV-UHFFFAOYSA-N -1 3 236.319 1.033 50 0 BDAAHM C[C@@H]1C[C@H]1C[N-]S(=O)(=O)c1cccs1 ZINC000032473108 388398926 /nfs/dbraw/zinc/39/89/26/388398926.db2.gz IFKRFKMZFJWCFN-SFYZADRCSA-N -1 3 231.342 1.682 50 0 BDAAHM C[C@@H](CNC(=O)c1ncccc1[O-])N1CCCC1 ZINC000069438893 388416467 /nfs/dbraw/zinc/41/64/67/388416467.db2.gz HZDPILAIJSTZBG-JTQLQIEISA-N -1 3 249.314 1.001 50 0 BDAAHM C[C@H](NC(=O)c1cc(=O)[n-]cn1)c1ccccc1 ZINC000225524428 388603974 /nfs/dbraw/zinc/60/39/74/388603974.db2.gz YTIRWFUQJYQQQP-VIFPVBQESA-N -1 3 243.266 1.673 50 0 BDAAHM O=C([N-]c1nccs1)c1csnn1 ZINC000009250917 388676433 /nfs/dbraw/zinc/67/64/33/388676433.db2.gz MSHCKVDAZKVCDS-UHFFFAOYSA-N -1 3 212.259 1.247 50 0 BDAAHM CC1(C)OC(=O)C[C@@H]1C(=O)Nc1ccccc1[O-] ZINC000096115390 388809310 /nfs/dbraw/zinc/80/93/10/388809310.db2.gz HLJYPMZCICBMLB-MRVPVSSYSA-N -1 3 249.266 1.672 50 0 biogenic BDAAHM O=C([O-])[C@@H]1CCCN(c2ccncc2)C1 ZINC000015443887 132323108 /nfs/dbraw/zinc/32/31/08/132323108.db2.gz YZJJTBZZHKLLLK-SECBINFHSA-N -1 3 206.245 1.383 50 0 BDAAHM CN(C)C[P@](=O)([O-])C1Cc2ccccc2C1 ZINC000020440742 397965210 /nfs/dbraw/zinc/96/52/10/397965210.db2.gz BQSQZYAXYYIRIM-UHFFFAOYSA-N -1 3 239.255 1.943 50 0 BDAAHM CC(C)On1c(=O)c2ccccc2[n-]c1=S ZINC000002452895 167316322 /nfs/dbraw/zinc/31/63/22/167316322.db2.gz QSYBDNJKKSGGBZ-UHFFFAOYSA-N -1 3 236.296 1.896 50 0 BDAAHM Cc1cnc([N-]C(=O)c2cccc[n+]2[O-])s1 ZINC000048274746 411185806 /nfs/dbraw/zinc/18/58/06/411185806.db2.gz SRVPGPYWLDBKOT-UHFFFAOYSA-N -1 3 235.268 1.337 50 0 BDAAHM CC[C@H](C)Cc1nc2c(c(=O)[n-]1)CCNC2 ZINC000077564981 171300157 /nfs/dbraw/zinc/30/01/57/171300157.db2.gz VFEKLTGPCGJAPA-QMMMGPOBSA-N -1 3 221.304 1.417 50 0 BDAAHM CN1CCC(Oc2ccccc2C(=O)[O-])CC1 ZINC000031978671 173000208 /nfs/dbraw/zinc/00/02/08/173000208.db2.gz UFHJGWFULLZYIY-UHFFFAOYSA-N -1 3 235.283 1.858 50 0 BDAAHM COCCNC(=O)c1cc(C)ccc1[O-] ZINC000019837151 174328614 /nfs/dbraw/zinc/32/86/14/174328614.db2.gz OYFDXHGWTHJWIX-UHFFFAOYSA-N -1 3 209.245 1.077 50 0 BDAAHM COc1cc([N-]C(=O)c2cc(C)no2)ncn1 ZINC000095973847 175000722 /nfs/dbraw/zinc/00/07/22/175000722.db2.gz DFSQUTVNMVMRSQ-UHFFFAOYSA-N -1 3 234.215 1.034 50 0 BDAAHM COc1ccccc1CN1CCC[C@H](C(=O)[O-])C1 ZINC000003749277 175327279 /nfs/dbraw/zinc/32/72/79/175327279.db2.gz GXEMITCPKBFCCV-LBPRGKRZSA-N -1 3 249.310 1.992 50 0 BDAAHM COc1ccccc1[C@](C)(C(=O)[O-])N(C)C ZINC000037357840 175355162 /nfs/dbraw/zinc/35/51/62/175355162.db2.gz OMGMQVNXJPEXHS-GFCCVEGCSA-N -1 3 223.272 1.557 50 0 BDAAHM C[C@@H]1CCCN(C(=O)c2ccc3n[n-]nc3c2)C1 ZINC000028812905 176095221 /nfs/dbraw/zinc/09/52/21/176095221.db2.gz BMZZBJNUCMSQDA-SECBINFHSA-N -1 3 244.298 1.830 50 0 BDAAHM C[C@@H]1CN(C(=O)c2ccccc2[O-])C[C@@H](C)O1 ZINC000019837373 176262614 /nfs/dbraw/zinc/26/26/14/176262614.db2.gz ZFALHOQKXYUTQY-NXEZZACHSA-N -1 3 235.283 1.642 50 0 BDAAHM C[C@@H]1CN(CC(=O)[O-])Cc2ccccc2O1 ZINC000299757826 176284195 /nfs/dbraw/zinc/28/41/95/176284195.db2.gz KATXDFZPIBJHDS-SECBINFHSA-N -1 3 221.256 1.354 50 0 BDAAHM C[C@H](O)Cc1n[n-]c(=S)n1-c1ccccc1 ZINC000005687680 177003174 /nfs/dbraw/zinc/00/31/74/177003174.db2.gz VKWHGQNWCYOJIJ-QMMMGPOBSA-N -1 3 235.312 1.479 50 0 BDAAHM C[C@H](OCc1ccccc1)[C@@H](N)C(=O)[O-] ZINC000000402725 177021955 /nfs/dbraw/zinc/02/19/55/177021955.db2.gz ONOURAAVVKGJNM-WCBMZHEXSA-N -1 3 209.245 1.004 50 0 BDAAHM C[C@H]1C[C@H](C(F)(F)F)c2c(=O)[n-]n(C)c2N1 ZINC000057218532 177355385 /nfs/dbraw/zinc/35/53/85/177355385.db2.gz SCVOZUXQZCTDAL-WHFBIAKZSA-N -1 3 235.209 1.563 50 0 BDAAHM Cc1nc(-c2ccc(F)cc2)[n-]c(=O)c1CCO ZINC000045956579 490158597 /nfs/dbraw/zinc/15/85/97/490158597.db2.gz PCNFCHBTPFMOGQ-UHFFFAOYSA-N -1 3 248.257 1.419 50 0 BDAAHM CCCCn1nnc([N-]C(=O)c2ccco2)n1 ZINC000002865901 521412099 /nfs/dbraw/zinc/41/20/99/521412099.db2.gz DQBVNHWYAMIVNR-UHFFFAOYSA-N -1 3 235.247 1.319 50 0 BDAAHM COC(=O)[C@@]([O-])(c1ccc(N)cc1)C(F)(F)F ZINC000002469431 642357356 /nfs/dbraw/zinc/35/73/56/642357356.db2.gz YOVPEPARFAVFFO-VIFPVBQESA-N -1 3 249.188 1.192 50 0 BDAAHM Cc1cc(O)ccc1NC(=O)c1nc[n-]n1 ZINC000005730347 178200585 /nfs/dbraw/zinc/20/05/85/178200585.db2.gz FAFHAUQAFAYOQR-UHFFFAOYSA-N -1 3 218.216 1.071 50 0 BDAAHM Cc1ccc(C(=O)N2CCO[C@H](C)C2)c([O-])c1 ZINC000019837555 178394199 /nfs/dbraw/zinc/39/41/99/178394199.db2.gz ATWPSSKIKFRBQA-SNVBAGLBSA-N -1 3 235.283 1.562 50 0 BDAAHM N[C@@H](C(=O)[O-])c1ccccc1Br ZINC000003676814 342736377 /nfs/dbraw/zinc/73/63/77/342736377.db2.gz PTWAPNNQAOAJDI-SSDOTTSWSA-N -1 3 230.061 1.534 50 0 biogenic BDAAHM COC(=O)C=C([O-])C(F)(F)C(F)(F)F ZINC000005996866 342772314 /nfs/dbraw/zinc/77/23/14/342772314.db2.gz FGGMNRZYEBHEIR-UHFFFAOYSA-N -1 3 220.093 1.316 50 0 BDAAHM O=c1[n-]cnc2ncc(-c3ccccc3)nc21 ZINC000006557704 342779256 /nfs/dbraw/zinc/77/92/56/342779256.db2.gz VGGMMAPLRYTTGG-UHFFFAOYSA-N -1 3 224.223 1.380 50 0 BDAAHM Cc1onc(C(=O)[O-])c1CN1CCCCC1 ZINC000013944972 342874470 /nfs/dbraw/zinc/87/44/70/342874470.db2.gz OCTCTEVMLMPUQO-UHFFFAOYSA-N -1 3 224.260 1.667 50 0 BDAAHM Cc1sc([N-]c2nc(C)cc(C)n2)nc1O ZINC000000502643 346912548 /nfs/dbraw/zinc/91/25/48/346912548.db2.gz VXNUFCMWALFGIT-SSDOTTSWSA-N -1 3 236.300 1.523 50 0 BDAAHM CCc1cc(=O)[n-]c(-c2cccnc2)n1 ZINC000020283738 342980371 /nfs/dbraw/zinc/98/03/71/342980371.db2.gz XDSQYRYUTKSFFP-UHFFFAOYSA-N -1 3 201.229 1.394 50 0 BDAAHM CCCN1CC[C@H](NC(=O)c2cncc([O-])c2)C1 ZINC000389839522 343281566 /nfs/dbraw/zinc/28/15/66/343281566.db2.gz RKAUDLIULYLUEL-NSHDSACASA-N -1 3 249.314 1.001 50 0 BDAAHM COC(=O)Cc1cc(=O)[n-]c(-c2ccccc2)n1 ZINC000044845886 343517345 /nfs/dbraw/zinc/51/73/45/343517345.db2.gz 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/nfs/dbraw/zinc/83/86/96/383838696.db2.gz YLUCTTSRQBMAAE-UHFFFAOYSA-N -1 3 208.246 1.685 50 0 BDAAHM O=C(NC(=O)c1ccccc1[O-])c1ccccc1 ZINC000000373758 383860405 /nfs/dbraw/zinc/86/04/05/383860405.db2.gz QQJNZIPJIVHBGV-UHFFFAOYSA-N -1 3 241.246 1.962 50 0 BDAAHM COC(=O)c1ccc([O-])c([C@@H](O)C2CC2)c1 ZINC000067802447 383949511 /nfs/dbraw/zinc/94/95/11/383949511.db2.gz IHLQHDRYAKIQBH-NSHDSACASA-N -1 3 222.240 1.622 50 0 BDAAHM Cc1nc(C2(N)CCCC2)[n-]c(=O)c1C ZINC000068576910 384000507 /nfs/dbraw/zinc/00/05/07/384000507.db2.gz STSYABGVSIDNJW-UHFFFAOYSA-N -1 3 207.277 1.115 50 0 BDAAHM Cc1csc(-c2cnc(C)[n-]c2=O)n1 ZINC000068592412 384001373 /nfs/dbraw/zinc/00/13/73/384001373.db2.gz YOMAWXZBPGFYNK-UHFFFAOYSA-N -1 3 207.258 1.510 50 0 BDAAHM CSCc1noc(C[N-]c2nnc(C)o2)n1 ZINC000095379256 384372793 /nfs/dbraw/zinc/37/27/93/384372793.db2.gz BSCUZDGPWNKYFN-UHFFFAOYSA-N -1 3 241.276 1.236 50 0 BDAAHM COCc1cc(=O)[n-]c(-c2cccc(C)c2)n1 ZINC000018068278 384498794 /nfs/dbraw/zinc/49/87/94/384498794.db2.gz 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ZINC000000175622 172058936 /nfs/dbraw/zinc/05/89/36/172058936.db2.gz MPQHKLRASOLBSH-UHFFFAOYSA-N -1 3 223.257 1.946 50 0 BDAAHM CN1CCN([C@@H](C(=O)[O-])c2ccccc2)CC1 ZINC000019850710 173092609 /nfs/dbraw/zinc/09/26/09/173092609.db2.gz OQZOPIFSTNJPIM-GFCCVEGCSA-N -1 3 234.299 1.060 50 0 BDAAHM COc1ccc(-c2cc(=O)[n-]cn2)cc1 ZINC000026420675 175029961 /nfs/dbraw/zinc/02/99/61/175029961.db2.gz PDXQDTVTMJFNNX-UHFFFAOYSA-N -1 3 202.213 1.446 50 0 BDAAHM COc1ccc(-c2n[n-]c(=S)[nH]c2=O)cc1 ZINC000003888563 175041348 /nfs/dbraw/zinc/04/13/48/175041348.db2.gz VJMUFAGEOUHHMR-UHFFFAOYSA-N -1 3 235.268 1.915 50 0 BDAAHM COc1ccc(-c2nnc(N)s2)c([O-])c1 ZINC000020759785 175042041 /nfs/dbraw/zinc/04/20/41/175042041.db2.gz CVLNSBIFGPOMPL-UHFFFAOYSA-N -1 3 223.257 1.502 50 0 BDAAHM COc1ccc(NC(=O)c2nc[n-]n2)cc1OC ZINC000006007228 175148349 /nfs/dbraw/zinc/14/83/49/175148349.db2.gz HVOXBYACIHHMPT-UHFFFAOYSA-N -1 3 248.242 1.074 50 0 BDAAHM C[C@@H]1C[C@@H](C(F)(F)F)c2c(=O)[n-]n(C)c2N1 ZINC000057218533 176359911 /nfs/dbraw/zinc/35/99/11/176359911.db2.gz SCVOZUXQZCTDAL-RFZPGFLSSA-N -1 3 235.209 1.563 50 0 BDAAHM C[C@H]1C[C@@H]1C[N-]S(=O)(=O)c1cccs1 ZINC000032473107 177345990 /nfs/dbraw/zinc/34/59/90/177345990.db2.gz IFKRFKMZFJWCFN-JGVFFNPUSA-N -1 3 231.342 1.682 50 0 BDAAHM O=C([O-])[C@@H](F)C1CCN(C2CC2)CC1 ZINC000307016021 566277529 /nfs/dbraw/zinc/27/75/29/566277529.db2.gz QQVALEBTZLCAGC-VIFPVBQESA-N -1 3 201.241 1.284 50 0 BDAAHM Cc1ccc(C(=O)N2CCO[C@@H](C)C2)c([O-])c1 ZINC000019837557 178394274 /nfs/dbraw/zinc/39/42/74/178394274.db2.gz ATWPSSKIKFRBQA-JTQLQIEISA-N -1 3 235.283 1.562 50 0 BDAAHM O=C1CN(c2ccc(Cl)cc2)C(=O)[N-]1 ZINC000000262564 342681670 /nfs/dbraw/zinc/68/16/70/342681670.db2.gz MIUFTVKWLAFLSL-UHFFFAOYSA-N -1 3 210.620 1.396 50 0 BDAAHM Nc1nc(-c2ccc(F)cc2)cc(=O)[n-]1 ZINC000001512218 342702039 /nfs/dbraw/zinc/70/20/39/342702039.db2.gz MZAUUOFDWADEPI-UHFFFAOYSA-N -1 3 205.192 1.158 50 0 BDAAHM Cn1cc(Cl)c(C2=NNC([S-])S2)n1 ZINC000004394809 342747540 /nfs/dbraw/zinc/74/75/40/342747540.db2.gz DDJCOPPVEFHYLM-YFKPBYRVSA-N -1 3 234.737 1.198 50 0 BDAAHM N[C@H](C(=O)[O-])c1ccccc1Br ZINC000002582464 342725593 /nfs/dbraw/zinc/72/55/93/342725593.db2.gz PTWAPNNQAOAJDI-ZETCQYMHSA-N -1 3 230.061 1.534 50 0 biogenic BDAAHM Cc1ccc(CS(=O)(=O)c2nnc[n-]2)cc1 ZINC000006064362 342773324 /nfs/dbraw/zinc/77/33/24/342773324.db2.gz YYQTWXHTIYSIRV-UHFFFAOYSA-N -1 3 237.284 1.087 50 0 BDAAHM Cc1ccc(F)c([N-]S(C)(=O)=O)c1 ZINC000006726839 342781657 /nfs/dbraw/zinc/78/16/57/342781657.db2.gz UVAIHYNZUZDQIA-UHFFFAOYSA-N -1 3 203.238 1.506 50 0 BDAAHM Cc1c(CN2CCC[C@@H](C(=O)[O-])C2)cnn1C ZINC000012357858 342849745 /nfs/dbraw/zinc/84/97/45/342849745.db2.gz MQLPQZAMTVPDEC-SNVBAGLBSA-N -1 3 237.303 1.025 50 0 BDAAHM N[C@@]1(C(=O)[O-])CCCCc2ccccc21 ZINC000012955548 342861839 /nfs/dbraw/zinc/86/18/39/342861839.db2.gz OHTWNHRAUQJEQT-LBPRGKRZSA-N -1 3 205.257 1.652 50 0 biogenic BDAAHM O=c1cc(C(F)(F)F)nc(C2CC2)[n-]1 ZINC000018101519 342931339 /nfs/dbraw/zinc/93/13/39/342931339.db2.gz OSBNGNDXBQUXMP-UHFFFAOYSA-N -1 3 204.151 1.666 50 0 BDAAHM C[C@@H](NCc1ccccc1Cl)C(=O)[O-] ZINC000019787704 342957443 /nfs/dbraw/zinc/95/74/43/342957443.db2.gz FHNTYTHJNWCVLN-SSDOTTSWSA-N -1 3 213.664 1.903 50 0 BDAAHM Cc1ccc(NC(=O)[C@H]2CCCO2)c([O-])c1 ZINC000021145286 343004550 /nfs/dbraw/zinc/00/45/50/343004550.db2.gz XPEGZUGMHSQRMU-LLVKDONJSA-N -1 3 221.256 1.818 50 0 BDAAHM Cc1ccc([O-])c(C(=O)Nc2ccn(C)n2)c1 ZINC000022475669 343049701 /nfs/dbraw/zinc/04/97/01/343049701.db2.gz ZUTLPXDTMGLCLS-UHFFFAOYSA-N -1 3 231.255 1.686 50 0 BDAAHM COC(=O)CCCNC(=O)c1ccccc1[O-] ZINC000023233924 343062419 /nfs/dbraw/zinc/06/24/19/343062419.db2.gz FLEOQPOPPZFJGZ-UHFFFAOYSA-N -1 3 237.255 1.075 50 0 BDAAHM CO[N-]C(=O)CCc1c[nH]c2ccccc12 ZINC000024830777 343077903 /nfs/dbraw/zinc/07/79/03/343077903.db2.gz GTEVSMAODIMECZ-UHFFFAOYSA-N -1 3 218.256 1.778 50 0 BDAAHM O=c1cc(-c2ccccn2)[nH]c(=S)[n-]1 ZINC000026420758 343104822 /nfs/dbraw/zinc/10/48/22/343104822.db2.gz PWEALKNKEMNPTI-UHFFFAOYSA-N -1 3 205.242 1.494 50 0 BDAAHM Cc1onc(C(=O)[O-])c1CN1CCC[C@@H](C)C1 ZINC000034925034 343280407 /nfs/dbraw/zinc/28/04/07/343280407.db2.gz OSKQYLXOUWEPMJ-MRVPVSSYSA-N -1 3 238.287 1.913 50 0 BDAAHM C[C@H](CN1CCc2ccccc2C1)C(=O)[O-] ZINC000035759450 343304055 /nfs/dbraw/zinc/30/40/55/343304055.db2.gz FBFXKPZBHPXTBD-SNVBAGLBSA-N -1 3 219.284 1.765 50 0 BDAAHM C[C@@]1(Cc2nnn[n-]2)CC1(Cl)Cl ZINC000408502834 345392649 /nfs/dbraw/zinc/39/26/49/345392649.db2.gz ULKZGNMUARNKJX-RXMQYKEDSA-N -1 3 207.064 1.326 50 0 BDAAHM C[C@@]1(Cc2nn[n-]n2)CC1(Cl)Cl ZINC000408502834 345392654 /nfs/dbraw/zinc/39/26/54/345392654.db2.gz ULKZGNMUARNKJX-RXMQYKEDSA-N -1 3 207.064 1.326 50 0 BDAAHM Cc1cccc(C(=O)N2CCO[C@@H](C)C2)c1[O-] ZINC000019837553 179010236 /nfs/dbraw/zinc/01/02/36/179010236.db2.gz QIXOYWLHKUPQJX-JTQLQIEISA-N -1 3 235.283 1.562 50 0 BDAAHM Cc1cccc(Nc2cc(=O)[n-]c(=O)[nH]2)c1 ZINC000000169531 179159602 /nfs/dbraw/zinc/15/96/02/179159602.db2.gz STFBFOVWNBTISN-UHFFFAOYSA-N -1 3 217.228 1.115 50 0 BDAAHM C[C@@]1(C(=O)NCc2ncccc2[O-])C[C@@H]1F ZINC000335145879 352390803 /nfs/dbraw/zinc/39/08/03/352390803.db2.gz HMDYQAVNHZSTFI-GXSJLCMTSA-N -1 3 224.235 1.152 50 0 BDAAHM Cn1cc(C(=O)Nc2ccccc2[O-])cn1 ZINC000044891938 352479888 /nfs/dbraw/zinc/47/98/88/352479888.db2.gz KMOHJWQYIZHQGI-UHFFFAOYSA-N -1 3 217.228 1.378 50 0 BDAAHM COc1cc(Br)c(C=O)cc1[O-] ZINC000000057570 188098918 /nfs/dbraw/zinc/09/89/18/188098918.db2.gz AHYSXUDLJOFNAB-UHFFFAOYSA-N -1 3 231.045 1.976 50 0 BDAAHM Cc1ccc([O-])c(I)n1 ZINC000000160332 188099067 /nfs/dbraw/zinc/09/90/67/188099067.db2.gz HRZOWBGCOJWHDY-UHFFFAOYSA-N -1 3 235.024 1.700 50 0 BDAAHM O=c1[n-][nH]c(=S)n1C1Cc2ccccc2C1 ZINC000000130451 188099178 /nfs/dbraw/zinc/09/91/78/188099178.db2.gz LOCHDJAUOICLOM-UHFFFAOYSA-N -1 3 233.296 1.574 50 0 BDAAHM CC1(C)C[C@H](CCc2n[nH]c(=S)[n-]2)C(=O)O1 ZINC000018125908 188107158 /nfs/dbraw/zinc/10/71/58/188107158.db2.gz PNVRGYHEPQYAHM-LURJTMIESA-N -1 3 241.316 1.368 50 0 BDAAHM CC(C)C[N-]S(=O)(=O)c1ccccn1 ZINC000035287631 188111575 /nfs/dbraw/zinc/11/15/75/188111575.db2.gz FZYUIJASXBXSOZ-UHFFFAOYSA-N -1 3 214.290 1.016 50 0 BDAAHM CC(C)(C)CCCS(=O)(=O)c1ncn[n-]1 ZINC000390834421 363517389 /nfs/dbraw/zinc/51/73/89/363517389.db2.gz YLMWGPKAHRMCQL-UHFFFAOYSA-N -1 3 231.321 1.405 50 0 BDAAHM CC(C)(C)CCCS(=O)(=O)c1nnc[n-]1 ZINC000390834421 363517395 /nfs/dbraw/zinc/51/73/95/363517395.db2.gz YLMWGPKAHRMCQL-UHFFFAOYSA-N -1 3 231.321 1.405 50 0 BDAAHM O=C(OCc1ccccn1)c1ccc([O-])cc1O ZINC000036725330 361389775 /nfs/dbraw/zinc/38/97/75/361389775.db2.gz HEOKFTDBWMYUMA-UHFFFAOYSA-N -1 3 245.234 1.850 50 0 BDAAHM C[N-]S(=O)(=O)c1ccccc1C(F)(F)F ZINC000006452432 541302186 /nfs/dbraw/zinc/30/21/86/541302186.db2.gz LBRSZTHGPGJXMS-UHFFFAOYSA-N -1 3 239.218 1.614 50 0 BDAAHM CN(C)CCOc1ccc(CCC(=O)[O-])cc1 ZINC000011956535 541480985 /nfs/dbraw/zinc/48/09/85/541480985.db2.gz NIALLOYSNYDZMO-UHFFFAOYSA-N -1 3 237.299 1.644 50 0 BDAAHM O=C(Cc1ccccc1)Nc1ncccc1[O-] ZINC000022263300 182043887 /nfs/dbraw/zinc/04/38/87/182043887.db2.gz NFEXLQQRQXZCIM-UHFFFAOYSA-N -1 3 228.251 1.968 50 0 BDAAHM CC[C@]1(c2ccc(C)c(C)c2)NC(=O)[N-]C1=O ZINC000041583531 374147207 /nfs/dbraw/zinc/14/72/07/374147207.db2.gz FZZSAIQUACKCQN-CYBMUJFWSA-N -1 3 232.283 1.748 50 0 BDAAHM O=C(NCc1cc(F)ccc1F)c1c[n-]nn1 ZINC000112827237 182248972 /nfs/dbraw/zinc/24/89/72/182248972.db2.gz PFYWJJIKQZPBDH-UHFFFAOYSA-N -1 3 238.197 1.013 50 0 BDAAHM O=C(NCc1cc(F)ccc1F)c1cnn[n-]1 ZINC000112827237 182248974 /nfs/dbraw/zinc/24/89/74/182248974.db2.gz PFYWJJIKQZPBDH-UHFFFAOYSA-N -1 3 238.197 1.013 50 0 BDAAHM O=C(NCc1cc(F)ccc1F)c1cn[n-]n1 ZINC000112827237 182248976 /nfs/dbraw/zinc/24/89/76/182248976.db2.gz PFYWJJIKQZPBDH-UHFFFAOYSA-N -1 3 238.197 1.013 50 0 BDAAHM O=C(N[C@H]1CCc2c1cccc2F)c1c[n-]nn1 ZINC000049319211 182340783 /nfs/dbraw/zinc/34/07/83/182340783.db2.gz LKPBBCOCYIUOQF-JTQLQIEISA-N -1 3 246.245 1.361 50 0 BDAAHM O=C(N[C@H]1CCc2c1cccc2F)c1cnn[n-]1 ZINC000049319211 182340785 /nfs/dbraw/zinc/34/07/85/182340785.db2.gz LKPBBCOCYIUOQF-JTQLQIEISA-N -1 3 246.245 1.361 50 0 BDAAHM O=C(N[C@H]1CCc2c1cccc2F)c1cn[n-]n1 ZINC000049319211 182340787 /nfs/dbraw/zinc/34/07/87/182340787.db2.gz LKPBBCOCYIUOQF-JTQLQIEISA-N -1 3 246.245 1.361 50 0 BDAAHM O=C([N-]c1nc[nH]n1)c1ccc(Cl)o1 ZINC000023141180 182397553 /nfs/dbraw/zinc/39/75/53/182397553.db2.gz NGRXQNGDTQZRRT-UHFFFAOYSA-N -1 3 212.596 1.303 50 0 BDAAHM O=C(Nc1ncccc1[O-])c1cc(F)c[nH]1 ZINC000336377704 182399469 /nfs/dbraw/zinc/39/94/69/182399469.db2.gz MEZCFWSSUWCXQH-UHFFFAOYSA-N -1 3 221.191 1.507 50 0 BDAAHM O=c1cc2nc(-c3ccco3)[nH]c(=S)n2[n-]1 ZINC000004772668 183262622 /nfs/dbraw/zinc/26/26/22/183262622.db2.gz GHTJJMLLATZXEA-UHFFFAOYSA-N -1 3 234.240 1.379 50 0 BDAAHM c1cnn(-c2cccc(-c3nnn[n-]3)c2)c1 ZINC000012428916 183332152 /nfs/dbraw/zinc/33/21/52/183332152.db2.gz BZOROCOFMJFOII-UHFFFAOYSA-N -1 3 212.216 1.052 50 0 BDAAHM c1cnn(-c2cccc(-c3nn[n-]n3)c2)c1 ZINC000012428916 183332155 /nfs/dbraw/zinc/33/21/55/183332155.db2.gz BZOROCOFMJFOII-UHFFFAOYSA-N -1 3 212.216 1.052 50 0 BDAAHM S=C1[N-]CC[C@H](COc2ccccc2)O1 ZINC000002015966 183312619 /nfs/dbraw/zinc/31/26/19/183312619.db2.gz NIPRGEWHJUTVQK-SNVBAGLBSA-N -1 3 223.297 1.729 50 0 in-man BDAAHM CC(C)(C)OC(=O)NCCc1cc(=O)[nH][n-]1 ZINC000084240707 166660744 /nfs/dbraw/zinc/66/07/44/166660744.db2.gz BLGSMBQJRPYHIK-UHFFFAOYSA-N -1 3 227.264 1.183 50 0 BDAAHM C[C@](N)(C(=O)[O-])c1ccc(Br)cc1 ZINC000000818215 383879405 /nfs/dbraw/zinc/87/94/05/383879405.db2.gz LCJMKSWXOYWTFZ-SECBINFHSA-N -1 3 244.088 1.708 50 0 BDAAHM C[N-]S(=O)(=O)c1cc(Cl)ccc1OC ZINC000004851226 384085424 /nfs/dbraw/zinc/08/54/24/384085424.db2.gz UDYSGEGCYAIRIC-UHFFFAOYSA-N -1 3 235.692 1.257 50 0 BDAAHM CCn1ncnc1[C@H](C)[N-]c1nnc(C2CC2)o1 ZINC000095382258 384372829 /nfs/dbraw/zinc/37/28/29/384372829.db2.gz MBDDWNRMDXEAGF-ZETCQYMHSA-N -1 3 248.290 1.732 50 0 BDAAHM CCCCCc1nc2c(c(=O)[n-]1)CCNC2 ZINC000077341345 384401232 /nfs/dbraw/zinc/40/12/32/384401232.db2.gz ZFTMBWBOHYKIQI-UHFFFAOYSA-N -1 3 221.304 1.561 50 0 BDAAHM FC(F)(F)c1ccc(Cc2nnn[n-]2)cc1 ZINC000014808087 384407363 /nfs/dbraw/zinc/40/73/63/384407363.db2.gz CGKUXXKMSFJBQY-UHFFFAOYSA-N -1 3 228.177 1.809 50 0 BDAAHM FC(F)(F)c1ccc(Cc2nn[n-]n2)cc1 ZINC000014808087 384407368 /nfs/dbraw/zinc/40/73/68/384407368.db2.gz CGKUXXKMSFJBQY-UHFFFAOYSA-N -1 3 228.177 1.809 50 0 BDAAHM COC(=O)c1cccc2c3n[nH]c(=O)c-3c[n-]c12 ZINC000045928751 384416159 /nfs/dbraw/zinc/41/61/59/384416159.db2.gz VMFTUHJOGPXLGH-UHFFFAOYSA-N -1 3 243.222 1.603 50 0 BDAAHM O=C1[C@@H]2CC=CC[C@@H]2C(=O)N1c1ccccc1[O-] ZINC000018246911 384502990 /nfs/dbraw/zinc/50/29/90/384502990.db2.gz YFCCIKUNDGIYGL-AOOOYVTPSA-N -1 3 243.262 1.848 50 0 BDAAHM O=C([O-])CN1CCC[C@@H]1c1ccc2c(c1)OCO2 ZINC000238155917 384517228 /nfs/dbraw/zinc/51/72/28/384517228.db2.gz YMGBWTOFYQYWKK-SNVBAGLBSA-N -1 3 249.266 1.637 50 0 BDAAHM O=C1NCc2c1cc([O-])cc2Br ZINC000080443372 384556476 /nfs/dbraw/zinc/55/64/76/384556476.db2.gz BQPRSUFYMWPKEI-UHFFFAOYSA-N -1 3 228.045 1.398 50 0 BDAAHM COC(=O)c1c[n-]c([C@H](N)c2ccccc2)n1 ZINC000218777787 384780774 /nfs/dbraw/zinc/78/07/74/384780774.db2.gz LKALLKVSFRFVEP-SNVBAGLBSA-N -1 3 231.255 1.244 50 0 BDAAHM O=C1c2cccnc2C(=O)N1c1ccc([O-])cc1 ZINC000037974415 384770630 /nfs/dbraw/zinc/77/06/30/384770630.db2.gz CMFTWQKVORIEHI-UHFFFAOYSA-N -1 3 240.218 1.588 50 0 BDAAHM CCCc1cc([N-]S(=O)(=O)CCC)n[nH]1 ZINC000096494512 385235060 /nfs/dbraw/zinc/23/50/60/385235060.db2.gz VPYLDEQZOFUNEB-UHFFFAOYSA-N -1 3 231.321 1.514 50 0 BDAAHM CN(C)c1ccc2c([O-])cc(=O)n(C)c2c1 ZINC000100671698 385242563 /nfs/dbraw/zinc/24/25/63/385242563.db2.gz HIKUCHLSTUZMDX-UHFFFAOYSA-N -1 3 218.256 1.310 50 0 BDAAHM CN(C)Cc1c(C(=O)[O-])nc2ccccn21 ZINC000031910466 385680484 /nfs/dbraw/zinc/68/04/84/385680484.db2.gz HGHMWOBOIXPOEE-UHFFFAOYSA-N -1 3 219.244 1.094 50 0 BDAAHM CC(C)c1ncncc1C(=O)[N-]c1nncs1 ZINC000298665939 386367669 /nfs/dbraw/zinc/36/76/69/386367669.db2.gz SBUHSLMGAONGQO-UHFFFAOYSA-N -1 3 249.299 1.704 50 0 BDAAHM O=C(Nc1nnc(-c2ccccn2)[n-]1)C1CC1 ZINC000047343304 386947078 /nfs/dbraw/zinc/94/70/78/386947078.db2.gz CAFLIJYVBVEYAT-UHFFFAOYSA-N -1 3 229.243 1.215 50 0 BDAAHM O=C(Nc1nc(-c2ccccn2)n[n-]1)C1CC1 ZINC000047343304 386947081 /nfs/dbraw/zinc/94/70/81/386947081.db2.gz CAFLIJYVBVEYAT-UHFFFAOYSA-N -1 3 229.243 1.215 50 0 BDAAHM O=C(Nc1n[n-]c(-c2ccccn2)n1)C1CC1 ZINC000047343304 386947085 /nfs/dbraw/zinc/94/70/85/386947085.db2.gz CAFLIJYVBVEYAT-UHFFFAOYSA-N -1 3 229.243 1.215 50 0 BDAAHM COC(=O)c1cc(Br)ncc1[O-] ZINC000230571829 387270160 /nfs/dbraw/zinc/27/01/60/387270160.db2.gz ULFRHKCPMNCMPU-UHFFFAOYSA-N -1 3 232.033 1.336 50 0 BDAAHM C[N-]S(=O)(=O)c1cc(F)ccc1Cl ZINC000103153366 387372342 /nfs/dbraw/zinc/37/23/42/387372342.db2.gz YKBHZEFIMZNAJH-UHFFFAOYSA-N -1 3 223.656 1.387 50 0 BDAAHM Cc1noc(C)c1S(=O)(=O)[N-]CCC(C)C ZINC000007374374 388084565 /nfs/dbraw/zinc/08/45/65/388084565.db2.gz NHTGLMMKUQVFQV-UHFFFAOYSA-N -1 3 246.332 1.616 50 0 BDAAHM CCO[N-]C(=O)[C@H]1C[C@@H]1c1ccccc1F ZINC000058477007 388384204 /nfs/dbraw/zinc/38/42/04/388384204.db2.gz MTQHHQCOKDUHSI-ZJUUUORDSA-N -1 3 223.247 1.997 50 0 BDAAHM C[N-]S(=O)(=O)c1cc(Cl)cc(Cl)c1 ZINC000009459960 388435167 /nfs/dbraw/zinc/43/51/67/388435167.db2.gz UGKXTBHRRYTDHH-UHFFFAOYSA-N -1 3 240.111 1.902 50 0 BDAAHM FC(F)(F)Oc1ccc(-c2nnn[n-]2)cc1 ZINC000090557618 388590827 /nfs/dbraw/zinc/59/08/27/388590827.db2.gz LILGZVFYWUBIBK-UHFFFAOYSA-N -1 3 230.149 1.765 50 0 BDAAHM FC(F)(F)Oc1ccc(-c2nn[n-]n2)cc1 ZINC000090557618 388590829 /nfs/dbraw/zinc/59/08/29/388590829.db2.gz LILGZVFYWUBIBK-UHFFFAOYSA-N -1 3 230.149 1.765 50 0 BDAAHM CCc1ccc(N2CCN(CC(=O)[O-])CC2)cc1 ZINC000049836464 132228572 /nfs/dbraw/zinc/22/85/72/132228572.db2.gz BMVNDALIHHKUTH-UHFFFAOYSA-N -1 3 248.326 1.456 50 0 BDAAHM O=C([O-])C1CCN(c2ccncc2)CC1 ZINC000004482410 132316766 /nfs/dbraw/zinc/31/67/66/132316766.db2.gz UISWRUUBFFHGLE-UHFFFAOYSA-N -1 3 206.245 1.383 50 0 BDAAHM CN(CC(F)F)C(=O)c1cccc([O-])c1 ZINC000163671059 135043294 /nfs/dbraw/zinc/04/32/94/135043294.db2.gz KDENDNQOWSWZAA-UHFFFAOYSA-N -1 3 215.199 1.729 50 0 BDAAHM Cc1ccc2c(c1)CN(CC(=O)[O-])C[C@@H](C)O2 ZINC000299800585 135207091 /nfs/dbraw/zinc/20/70/91/135207091.db2.gz HNCGXMMQJARGAE-SNVBAGLBSA-N -1 3 235.283 1.663 50 0 BDAAHM COCCC[N-]S(=O)(=O)c1cccs1 ZINC000002619124 174248150 /nfs/dbraw/zinc/24/81/50/174248150.db2.gz LUCUXEPTVAPZGA-UHFFFAOYSA-N -1 3 235.330 1.063 50 0 BDAAHM O=C([O-])CN1c2ccccc2N2CCCN=C12 ZINC000004663119 410008803 /nfs/dbraw/zinc/00/88/03/410008803.db2.gz ZDGUTHKAMRABRX-UHFFFAOYSA-N -1 3 231.255 1.157 50 0 BDAAHM CC(C)[N-]S(=O)(=O)c1cc(CO)ccc1F ZINC000084151861 167129923 /nfs/dbraw/zinc/12/99/23/167129923.db2.gz RYCQKOLIHXQXER-UHFFFAOYSA-N -1 3 247.291 1.005 50 0 BDAAHM CC(C)Oc1ccc([C@H]2NC(=O)[N-]C2=O)cc1 ZINC000000207370 167302112 /nfs/dbraw/zinc/30/21/12/167302112.db2.gz CPXJADQXKOAHOP-SNVBAGLBSA-N -1 3 234.255 1.354 50 0 BDAAHM 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ZINC000011991001 183009873 /nfs/dbraw/zinc/00/98/73/183009873.db2.gz ZYETVLZDAISQFY-UHFFFAOYSA-N -1 3 206.180 1.048 50 0 BDAAHM CCCC[C@]1(CC)C(=O)[N-]C(=O)NC1=S ZINC000033882758 169016159 /nfs/dbraw/zinc/01/61/59/169016159.db2.gz VVROUEAPZBUNQW-SNVBAGLBSA-N -1 3 228.317 1.740 50 0 BDAAHM [O-]c1ccc(-c2noc(-c3cnccn3)n2)cc1 ZINC000225555175 183265617 /nfs/dbraw/zinc/26/56/17/183265617.db2.gz MDQCOTUYQLKEGH-UHFFFAOYSA-N -1 3 240.222 1.899 50 0 BDAAHM [O-]c1cccc(O)c1I ZINC000032257174 183293026 /nfs/dbraw/zinc/29/30/26/183293026.db2.gz BNJXHRMYHDWZKL-UHFFFAOYSA-N -1 3 236.008 1.702 50 0 BDAAHM CCCN1C(=O)[N-]C(=O)[C@H]1c1ccccc1 ZINC000044124408 169184740 /nfs/dbraw/zinc/18/47/40/169184740.db2.gz XFJUEGMDQNYMIB-SNVBAGLBSA-N -1 3 218.256 1.690 50 0 BDAAHM CCCN1CC[C@@H](NC(=O)c2ccc([O-])cn2)C1 ZINC000216253493 169206264 /nfs/dbraw/zinc/20/62/64/169206264.db2.gz NQTCVAIEOHHMIP-SNVBAGLBSA-N -1 3 249.314 1.001 50 0 BDAAHM CCC[N-]S(=O)(=O)c1ccc(C)cc1F ZINC000104732329 169272287 /nfs/dbraw/zinc/27/22/87/169272287.db2.gz FIOXWXVOGRASRN-UHFFFAOYSA-N -1 3 231.292 1.822 50 0 BDAAHM CCCOc1cccc(Nc2cnnc(=O)[n-]2)c1 ZINC000031773425 169325944 /nfs/dbraw/zinc/32/59/44/169325944.db2.gz JCBQETGJZCPXHH-UHFFFAOYSA-N -1 3 246.270 1.697 50 0 BDAAHM CS(=O)(=O)[N-]c1cc(F)ccc1F ZINC000000401983 383864406 /nfs/dbraw/zinc/86/44/06/383864406.db2.gz SPOHTRXHJSYLLL-UHFFFAOYSA-N -1 3 207.201 1.336 50 0 BDAAHM O=C([O-])CCCN1Cc2ccccc2C1 ZINC000000808021 383881104 /nfs/dbraw/zinc/88/11/04/383881104.db2.gz AMLWOTVLCZLNIJ-UHFFFAOYSA-N -1 3 205.257 1.867 50 0 BDAAHM CC[C@](C)(N)c1nc(C(F)F)cc(=O)[n-]1 ZINC000068577443 383999144 /nfs/dbraw/zinc/99/91/44/383999144.db2.gz GLLLRSAYMJSXOM-VIFPVBQESA-N -1 3 217.219 1.291 50 0 BDAAHM CCc1c(C)nc(C2(N)CCCCC2)[n-]c1=O ZINC000068577012 384000468 /nfs/dbraw/zinc/00/04/68/384000468.db2.gz QEYQDVHTDBDIHH-UHFFFAOYSA-N -1 3 235.331 1.759 50 0 BDAAHM CCc1ccc([C@]2(CC)NC(=O)[N-]C2=O)cc1 ZINC000037223618 383959720 /nfs/dbraw/zinc/95/97/20/383959720.db2.gz STGWOVLLRLUPTI-ZDUSSCGKSA-N -1 3 232.283 1.694 50 0 BDAAHM O=S(=O)([N-]C[C@@H]1CCCO1)c1cccs1 ZINC000013323364 384353485 /nfs/dbraw/zinc/35/34/85/384353485.db2.gz WPOGJUDOEQKWOI-QMMMGPOBSA-N -1 3 247.341 1.205 50 0 BDAAHM Cc1nc(-c2nc3c(c(=O)[n-]2)CCNC3)cs1 ZINC000077457303 384407092 /nfs/dbraw/zinc/40/70/92/384407092.db2.gz PHASKEGCZFUGCS-UHFFFAOYSA-N -1 3 248.311 1.260 50 0 BDAAHM O=C([O-])CN1CCC[C@H]1c1ccc2c(c1)OCO2 ZINC000238156313 384515990 /nfs/dbraw/zinc/51/59/90/384515990.db2.gz YMGBWTOFYQYWKK-JTQLQIEISA-N -1 3 249.266 1.637 50 0 BDAAHM CCCCO[C@@H](C)n1cc(Cl)c(=O)[n-]c1=O ZINC000002183546 384518775 /nfs/dbraw/zinc/51/87/75/384518775.db2.gz FXBDLZPRXMFFKM-ZETCQYMHSA-N -1 3 246.694 1.525 50 0 BDAAHM C[C@](N)(C(=O)[O-])c1cccc(C(F)(F)F)c1 ZINC000019487959 384525388 /nfs/dbraw/zinc/52/53/88/384525388.db2.gz DSZGUYPSMQUWDG-SECBINFHSA-N -1 3 233.189 1.964 50 0 biogenic BDAAHM Cc1ccc(C(=O)NCC(F)(F)F)c([O-])c1 ZINC000019838982 384546025 /nfs/dbraw/zinc/54/60/25/384546025.db2.gz NYMRCBGHKGJGMX-UHFFFAOYSA-N -1 3 233.189 1.993 50 0 BDAAHM O=C1C=C([O-])[C@H](n2cncn2)[C@@H](c2ccco2)C1 ZINC000100925216 384658364 /nfs/dbraw/zinc/65/83/64/384658364.db2.gz LOWWLDYHIGNSOQ-BXKDBHETSA-N -1 3 245.238 1.128 50 0 BDAAHM Cc1noc(C)c1CC(=O)Nc1ncccc1[O-] ZINC000022264018 384752545 /nfs/dbraw/zinc/75/25/45/384752545.db2.gz ZIOWGFNABLOWCB-UHFFFAOYSA-N -1 3 247.254 1.573 50 0 BDAAHM O=S(=O)([N-]C1CC1)c1ccc(Cl)cc1F ZINC000003325098 384817035 /nfs/dbraw/zinc/81/70/35/384817035.db2.gz MAXZEKSGBQQDGS-UHFFFAOYSA-N -1 3 249.694 1.920 50 0 BDAAHM Fc1c2n[n-]nc2cc(Br)c1F ZINC000085477296 384949460 /nfs/dbraw/zinc/94/94/60/384949460.db2.gz CYLZMYGHNUTSNT-UHFFFAOYSA-N -1 3 234.003 1.999 50 0 BDAAHM C[C@H]1CCCN(c2ccc(-c3nnn[n-]3)cn2)C1 ZINC000095267433 385890752 /nfs/dbraw/zinc/89/07/52/385890752.db2.gz UMZXEBCIKALLRK-VIFPVBQESA-N -1 3 244.302 1.498 50 0 BDAAHM C[C@H]1CCCN(c2ccc(-c3nn[n-]n3)cn2)C1 ZINC000095267433 385890753 /nfs/dbraw/zinc/89/07/53/385890753.db2.gz UMZXEBCIKALLRK-VIFPVBQESA-N -1 3 244.302 1.498 50 0 BDAAHM COC(=O)c1nc(C(F)(F)F)ccc1[O-] ZINC000238343600 386469034 /nfs/dbraw/zinc/46/90/34/386469034.db2.gz DEJKYYQONMQMMI-UHFFFAOYSA-N -1 3 221.134 1.593 50 0 BDAAHM CCc1ccccc1NC(=O)c1cnn[n-]1 ZINC000088342106 387019526 /nfs/dbraw/zinc/01/95/26/387019526.db2.gz ZMFMGCOZXUHTLP-UHFFFAOYSA-N -1 3 216.244 1.619 50 0 BDAAHM CCc1ccccc1NC(=O)c1c[n-]nn1 ZINC000088342106 387019530 /nfs/dbraw/zinc/01/95/30/387019530.db2.gz ZMFMGCOZXUHTLP-UHFFFAOYSA-N -1 3 216.244 1.619 50 0 BDAAHM CCc1ccccc1NC(=O)c1cn[n-]n1 ZINC000088342106 387019533 /nfs/dbraw/zinc/01/95/33/387019533.db2.gz ZMFMGCOZXUHTLP-UHFFFAOYSA-N -1 3 216.244 1.619 50 0 BDAAHM CCOc1ccc(NC(=O)c2cnn[n-]2)cc1 ZINC000108285216 387477422 /nfs/dbraw/zinc/47/74/22/387477422.db2.gz NHXVOZZUKPVQLX-UHFFFAOYSA-N -1 3 232.243 1.456 50 0 BDAAHM CCOc1ccc(NC(=O)c2c[n-]nn2)cc1 ZINC000108285216 387477424 /nfs/dbraw/zinc/47/74/24/387477424.db2.gz NHXVOZZUKPVQLX-UHFFFAOYSA-N -1 3 232.243 1.456 50 0 BDAAHM CCOc1ccc(NC(=O)c2cn[n-]n2)cc1 ZINC000108285216 387477429 /nfs/dbraw/zinc/47/74/29/387477429.db2.gz NHXVOZZUKPVQLX-UHFFFAOYSA-N -1 3 232.243 1.456 50 0 BDAAHM C[S@](=O)c1c[n-]c2cc(F)ccc2c1=O ZINC000036426943 387869631 /nfs/dbraw/zinc/86/96/31/387869631.db2.gz PPXCGMOIZWOPRO-OAHLLOKOSA-N -1 3 225.244 1.405 50 0 BDAAHM C[S@](=O)c1cnc2cc(F)ccc2c1[O-] ZINC000036426943 387869634 /nfs/dbraw/zinc/86/96/34/387869634.db2.gz PPXCGMOIZWOPRO-OAHLLOKOSA-N -1 3 225.244 1.405 50 0 BDAAHM CCc1nc(=NCCNC(CC)CC)s[n-]1 ZINC000521398572 387925848 /nfs/dbraw/zinc/92/58/48/387925848.db2.gz QLGPUQCNEKVCEU-UHFFFAOYSA-N -1 3 242.392 1.713 50 0 BDAAHM Cc1ccc2nc(C)c(=N[O-])c(C)nc2c1 ZINC000254799654 388367064 /nfs/dbraw/zinc/36/70/64/388367064.db2.gz HCQRRFVGZNFEKC-UHFFFAOYSA-N -1 3 215.256 1.845 50 0 BDAAHM CCC(N)(CC)c1nc(C(C)C)cc(=O)[n-]1 ZINC000070948654 388441505 /nfs/dbraw/zinc/44/15/05/388441505.db2.gz DGGMQMUNHNUBBK-UHFFFAOYSA-N -1 3 223.320 1.867 50 0 BDAAHM CCO[N-]C(=O)Cc1ccc2c(c1)OCCO2 ZINC000040047392 388411777 /nfs/dbraw/zinc/41/17/77/388411777.db2.gz SSMUIPUMARGLES-UHFFFAOYSA-N -1 3 237.255 1.068 50 0 BDAAHM CCO[N-]C(=O)Nc1cc(OC)ccc1OC ZINC000095996469 388801692 /nfs/dbraw/zinc/80/16/92/388801692.db2.gz PSTYFKFLPBHHTD-UHFFFAOYSA-N -1 3 240.259 1.777 50 0 BDAAHM CC(C)N(C)CC(=O)Nc1ccc([O-])cc1F ZINC000097236977 388835716 /nfs/dbraw/zinc/83/57/16/388835716.db2.gz PPKARTUPLRTSLE-UHFFFAOYSA-N -1 3 240.278 1.810 50 0 BDAAHM Cc1cc(=O)[n-]c(N2CCc3ccccc3C2)n1 ZINC000008671580 132318974 /nfs/dbraw/zinc/31/89/74/132318974.db2.gz GVOCFAINBIGULA-UHFFFAOYSA-N -1 3 241.294 1.641 50 0 BDAAHM Cc1noc(C(C)C)c1C(=O)[N-]c1nc[nH]n1 ZINC000063244245 397937059 /nfs/dbraw/zinc/93/70/59/397937059.db2.gz FZCXZVWPLZNCJD-UHFFFAOYSA-N -1 3 235.247 1.477 50 0 BDAAHM CC(C)=Cc1c([O-])nc2ccccn2c1=O ZINC000100068718 398014435 /nfs/dbraw/zinc/01/44/35/398014435.db2.gz SRMCGNVDTDORSX-UHFFFAOYSA-N -1 3 216.240 1.823 50 0 BDAAHM [O-]c1cc(F)cc(CN2CC(CF)C2)c1 ZINC000335248249 487612457 /nfs/dbraw/zinc/61/24/57/487612457.db2.gz LXTXUYZPCKBMIR-UHFFFAOYSA-N -1 3 213.227 1.933 50 0 BDAAHM CCOC([O-])=NC(=O)Nc1cc(C)ccn1 ZINC000001423636 170240694 /nfs/dbraw/zinc/24/06/94/170240694.db2.gz IGJDQKNOZJKDBW-UHFFFAOYSA-N -1 3 223.232 1.668 50 0 BDAAHM CCOC(=O)N=C([O-])Nc1cc(C)ccn1 ZINC000001423636 170240696 /nfs/dbraw/zinc/24/06/96/170240696.db2.gz IGJDQKNOZJKDBW-UHFFFAOYSA-N -1 3 223.232 1.668 50 0 BDAAHM CCOC(=O)c1cc(Cl)n[n-]c1=O ZINC000039209012 170292554 /nfs/dbraw/zinc/29/25/54/170292554.db2.gz WTBUDFWPROPPOW-UHFFFAOYSA-N -1 3 202.597 1.012 50 0 BDAAHM O=c1cc(-c2ccccc2)nc(N[N+](=O)[O-])[n-]1 ZINC000016971316 411683461 /nfs/dbraw/zinc/68/34/61/411683461.db2.gz WRVVDIKBWXPRMX-UHFFFAOYSA-N -1 3 232.199 1.453 50 0 BDAAHM CNC(=S)NN=c1[n-]ncc2ccccc21 ZINC000013520096 173316854 /nfs/dbraw/zinc/31/68/54/173316854.db2.gz RQUUPLCXMLUJKQ-UHFFFAOYSA-N -1 3 233.300 1.051 50 0 BDAAHM COCC1(N(C)Cc2cccc(C(=O)[O-])c2)CC1 ZINC000252483937 174107464 /nfs/dbraw/zinc/10/74/64/174107464.db2.gz FLDQKMVAPJUEHG-UHFFFAOYSA-N -1 3 249.310 1.996 50 0 BDAAHM COCCCNCc1ccc(C(=O)[O-])o1 ZINC000008729693 174248138 /nfs/dbraw/zinc/24/81/38/174248138.db2.gz UIAOGYUOVLITJB-UHFFFAOYSA-N -1 3 213.233 1.104 50 0 BDAAHM COC[C@H](C)NC(=O)c1ccccc1[O-] ZINC000019838174 174546230 /nfs/dbraw/zinc/54/62/30/174546230.db2.gz CLWCJJDMJFLVEC-QMMMGPOBSA-N -1 3 209.245 1.157 50 0 BDAAHM COc1ccc(C)cc1NC(=O)c1cnn[n-]1 ZINC000048889160 175077357 /nfs/dbraw/zinc/07/73/57/175077357.db2.gz FVZPFFVDCDTYNV-UHFFFAOYSA-N -1 3 232.243 1.374 50 0 BDAAHM COc1ccc(C)cc1NC(=O)c1c[n-]nn1 ZINC000048889160 175077359 /nfs/dbraw/zinc/07/73/59/175077359.db2.gz FVZPFFVDCDTYNV-UHFFFAOYSA-N -1 3 232.243 1.374 50 0 BDAAHM COc1ccc(C)cc1NC(=O)c1cn[n-]n1 ZINC000048889160 175077361 /nfs/dbraw/zinc/07/73/61/175077361.db2.gz FVZPFFVDCDTYNV-UHFFFAOYSA-N -1 3 232.243 1.374 50 0 BDAAHM COc1ccc(Cl)c2c1C(=O)C(=O)[N-]2 ZINC000001734535 175118621 /nfs/dbraw/zinc/11/86/21/175118621.db2.gz DVVWQQZWRTXTMK-UHFFFAOYSA-N -1 3 211.604 1.483 50 0 BDAAHM COc1ccc(Cl)cc1[C@@H](N)CC(=O)[O-] ZINC000003678238 175121869 /nfs/dbraw/zinc/12/18/69/175121869.db2.gz XOBOFUKYBZFSQZ-QMMMGPOBSA-N -1 3 229.663 1.823 50 0 BDAAHM COc1ccc(NC(C)=O)c([O-])c1C(C)=O ZINC000000157812 175148622 /nfs/dbraw/zinc/14/86/22/175148622.db2.gz XSUCJJYUYGUNRC-UHFFFAOYSA-N -1 3 223.228 1.562 50 0 BDAAHM COc1ccc2c(c1)nc(-c1ccon1)[n-]c2=O ZINC000095405641 175202698 /nfs/dbraw/zinc/20/26/98/175202698.db2.gz GZMMBFVWRQZFNY-UHFFFAOYSA-N -1 3 243.222 1.587 50 0 BDAAHM CS(=O)(=O)c1ccc2cc([O-])cnc2c1 ZINC000238393465 175438847 /nfs/dbraw/zinc/43/88/47/175438847.db2.gz GTKPZZZHFNHZPA-UHFFFAOYSA-N -1 3 223.253 1.344 50 0 BDAAHM C[C@@H]1CN(Cc2ccccc2)CCN1CC(=O)[O-] ZINC000023361631 176306641 /nfs/dbraw/zinc/30/66/41/176306641.db2.gz CPXYMNCKGGTMDY-GFCCVEGCSA-N -1 3 248.326 1.277 50 0 BDAAHM CN(C)CC(=O)Nc1ccc([O-])c(Cl)c1 ZINC000097104319 487832131 /nfs/dbraw/zinc/83/21/31/487832131.db2.gz OHAMLGPPQVWQOE-UHFFFAOYSA-N -1 3 228.679 1.546 50 0 BDAAHM CCc1cc(=O)[n-]c(N2CCCCC2)n1 ZINC000020154074 536091981 /nfs/dbraw/zinc/09/19/81/536091981.db2.gz FKZQTEUZHOGAAE-UHFFFAOYSA-N -1 3 207.277 1.323 50 0 BDAAHM CCn1nc(C)c(C=Cc2nccc(=O)[n-]2)c1C ZINC000095419037 636867282 /nfs/dbraw/zinc/86/72/82/636867282.db2.gz ZBHREAREGDZHRR-AATRIKPKSA-N -1 3 244.298 1.774 50 0 BDAAHM Nc1cc(-c2nnn[n-]2)ccc1OC(F)F ZINC000095219110 644745138 /nfs/dbraw/zinc/74/51/38/644745138.db2.gz HIUCHHINQZRBCH-UHFFFAOYSA-N -1 3 227.174 1.050 50 0 BDAAHM Nc1cc(-c2nn[n-]n2)ccc1OC(F)F ZINC000095219110 644745145 /nfs/dbraw/zinc/74/51/45/644745145.db2.gz HIUCHHINQZRBCH-UHFFFAOYSA-N -1 3 227.174 1.050 50 0 BDAAHM N[C@@H](CC(=O)Nc1ccc(Cl)cc1)C(=O)[O-] ZINC000000195715 342679898 /nfs/dbraw/zinc/67/98/98/342679898.db2.gz XJABEVDWUJPSPQ-QMMMGPOBSA-N -1 3 242.662 1.081 50 0 BDAAHM O=C1[N-]C(=O)[C@@H](c2cccc3ccccc32)N1 ZINC000000236406 342680889 /nfs/dbraw/zinc/68/08/89/342680889.db2.gz AHRDDAGNPCRNSH-LLVKDONJSA-N -1 3 226.235 1.720 50 0 BDAAHM O=C(Nc1ccccc1Cl)N1CCC(=O)[N-]1 ZINC000001395563 342699748 /nfs/dbraw/zinc/69/97/48/342699748.db2.gz HIAIDYWZASHGFS-UHFFFAOYSA-N -1 3 239.662 1.609 50 0 BDAAHM O=C1[N-]C(=O)[C@H](c2cccc(Cl)c2)N1 ZINC000001667936 342707762 /nfs/dbraw/zinc/70/77/62/342707762.db2.gz WPJLWWOKUOJTOU-ZETCQYMHSA-N -1 3 210.620 1.221 50 0 BDAAHM O=C1[N-]C(=O)[C@](c2ccccc2)(C2CC2)N1 ZINC000002048664 342715535 /nfs/dbraw/zinc/71/55/35/342715535.db2.gz YNUMJKGENBAOAZ-LBPRGKRZSA-N -1 3 216.240 1.131 50 0 BDAAHM N[C@H](C(=O)[O-])c1ccccc1C(F)(F)F ZINC000004202376 342743664 /nfs/dbraw/zinc/74/36/64/342743664.db2.gz WSMXFJGWNKBPHC-ZETCQYMHSA-N -1 3 219.162 1.790 50 0 biogenic BDAAHM NN=c1nc(C(F)F)cc(-c2ccco2)[n-]1 ZINC000002554178 342723713 /nfs/dbraw/zinc/72/37/13/342723713.db2.gz LFKGBZGALOCBIA-UHFFFAOYSA-N -1 3 226.186 1.960 50 0 BDAAHM NN=c1nc(-c2ccco2)cc(C(F)F)[n-]1 ZINC000002554178 342723714 /nfs/dbraw/zinc/72/37/14/342723714.db2.gz LFKGBZGALOCBIA-UHFFFAOYSA-N -1 3 226.186 1.960 50 0 BDAAHM Cc1ccc2c(c1)OC(=O)[C@@]2([O-])C(F)(F)F ZINC000002601411 342726095 /nfs/dbraw/zinc/72/60/95/342726095.db2.gz KROQNVWPOMVFIF-SECBINFHSA-N -1 3 232.157 1.664 50 0 BDAAHM CCc1c([O-])c2c([nH]c1=O)CC(C)(C)CC2=O ZINC000006493535 342778504 /nfs/dbraw/zinc/77/85/04/342778504.db2.gz ZTEASBKASOXFIQ-UHFFFAOYSA-N -1 3 235.283 1.798 50 0 BDAAHM O=C([O-])[C@H]1CCCCN1Cc1cccnc1 ZINC000008699122 342802369 /nfs/dbraw/zinc/80/23/69/342802369.db2.gz ACECDLPKCIEZPM-LLVKDONJSA-N -1 3 220.272 1.521 50 0 BDAAHM O=C(CCc1ccco1)[N-]C1=NCCS1 ZINC000006879838 342785520 /nfs/dbraw/zinc/78/55/20/342785520.db2.gz SFUFPWWOJFEQDW-UHFFFAOYSA-N -1 3 224.285 1.431 50 0 BDAAHM Cc1cc(=O)[n-]c(NCc2cccnc2)n1 ZINC000004368109 342857764 /nfs/dbraw/zinc/85/77/64/342857764.db2.gz XRBXPSPWFBQOJA-UHFFFAOYSA-N -1 3 216.244 1.085 50 0 BDAAHM O=c1[n-]cnc2c1ncn2-c1ccccc1 ZINC000017285814 342922840 /nfs/dbraw/zinc/92/28/40/342922840.db2.gz HXOKFCNYKJYTEM-UHFFFAOYSA-N -1 3 212.212 1.109 50 0 BDAAHM N[C@H](C(=O)[O-])c1ccccc1OC(F)(F)F ZINC000019511040 342950666 /nfs/dbraw/zinc/95/06/66/342950666.db2.gz OCEJACWMGCIPJQ-ZETCQYMHSA-N -1 3 235.161 1.670 50 0 biogenic BDAAHM Nc1ccc(-c2nn3cnnc3s2)c([O-])c1 ZINC000019702627 342953930 /nfs/dbraw/zinc/95/39/30/342953930.db2.gz QMFBHMKAKYQDAN-UHFFFAOYSA-N -1 3 233.256 1.141 50 0 BDAAHM O=c1[n-]cnc2c1nnn2-c1ccc(Cl)cc1 ZINC000019723850 342954576 /nfs/dbraw/zinc/95/45/76/342954576.db2.gz ZFSRUGCYAUPNGL-UHFFFAOYSA-N -1 3 247.645 1.157 50 0 BDAAHM Cc1ccc([O-])c(C(=O)Nc2nncs2)c1 ZINC000019836561 342959175 /nfs/dbraw/zinc/95/91/75/342959175.db2.gz WQVVVBWLSFMYKW-UHFFFAOYSA-N -1 3 235.268 1.804 50 0 BDAAHM CO[N-]C(=O)Cc1cc(Cl)ccc1OC ZINC000025825085 343096215 /nfs/dbraw/zinc/09/62/15/343096215.db2.gz PDDNWTDDIVAPIK-UHFFFAOYSA-N -1 3 229.663 1.569 50 0 BDAAHM CCOc1ccccc1CNCC(=O)[O-] ZINC000036723290 343322884 /nfs/dbraw/zinc/32/28/84/343322884.db2.gz YWMBIQKLIBKDJE-UHFFFAOYSA-N -1 3 209.245 1.260 50 0 BDAAHM O=c1[n-]nc(SC[C@@H]2CCCO2)n1C1CC1 ZINC000008504477 343297150 /nfs/dbraw/zinc/29/71/50/343297150.db2.gz YESJEVCENALOHW-QMMMGPOBSA-N -1 3 241.316 1.177 50 0 BDAAHM O=C([O-])c1ccc(CN2CCC(CO)CC2)cc1 ZINC000036379608 343317407 /nfs/dbraw/zinc/31/74/07/343317407.db2.gz JTDPUECZOFOMOS-UHFFFAOYSA-N -1 3 249.310 1.589 50 0 BDAAHM CN(C)[C@@]1(C(=O)[O-])CCOc2ccccc21 ZINC000037357547 343343571 /nfs/dbraw/zinc/34/35/71/343343571.db2.gz RXFJHEHCPOOGLF-LBPRGKRZSA-N -1 3 221.256 1.311 50 0 biogenic BDAAHM Nc1ccccc1C1CC(=O)C=C([O-])C1 ZINC000040447826 343403410 /nfs/dbraw/zinc/40/34/10/343403410.db2.gz MPCTXYXXJLHBSK-UHFFFAOYSA-N -1 3 203.241 1.675 50 0 BDAAHM O=c1[n-]c(NCc2ccncc2)nc2c1CCC2 ZINC000011991339 345102540 /nfs/dbraw/zinc/10/25/40/345102540.db2.gz YASHTXLCKQRQSR-UHFFFAOYSA-N -1 3 242.282 1.266 50 0 BDAAHM CCN(CC)Cc1cncnc1C(=O)[O-] ZINC000005471083 346619058 /nfs/dbraw/zinc/61/90/58/346619058.db2.gz BUVQYSANZMMZQL-UHFFFAOYSA-N -1 3 209.249 1.017 50 0 BDAAHM Cc1nc(CN2CCCCC2)cc(=O)[n-]1 ZINC000013132899 179953582 /nfs/dbraw/zinc/95/35/82/179953582.db2.gz HKHZEWGSURRFSB-UHFFFAOYSA-N -1 3 207.277 1.064 50 0 BDAAHM COc1cc(Br)cc(C=O)c1[O-] ZINC000000056914 188272135 /nfs/dbraw/zinc/27/21/35/188272135.db2.gz MMFKBTPDEVLIOR-UHFFFAOYSA-N -1 3 231.045 1.976 50 0 biogenic BDAAHM Cc1ccc2c(c1)[C@]([O-])(C(F)(F)F)C(=O)O2 ZINC000002066527 360532991 /nfs/dbraw/zinc/53/29/91/360532991.db2.gz SNYNOWJFHREDET-SECBINFHSA-N -1 3 232.157 1.664 50 0 BDAAHM CC[C@]1(c2ccc(OC)cc2)NC(=O)[N-]C1=O ZINC000006787876 360790225 /nfs/dbraw/zinc/79/02/25/360790225.db2.gz NOABWUKZNDXNSP-GFCCVEGCSA-N -1 3 234.255 1.140 50 0 BDAAHM Cc1cc(=O)[n-]c(CN2C[C@H](C)C[C@H](C)C2)n1 ZINC000012667080 370930738 /nfs/dbraw/zinc/93/07/38/370930738.db2.gz LGGCXDXBASLRDT-AOOOYVTPSA-N -1 3 235.331 1.556 50 0 BDAAHM O=C(NC1CCCCCCC1)c1c[n-]nn1 ZINC000048889157 182115486 /nfs/dbraw/zinc/11/54/86/182115486.db2.gz IQKSXDHAZKKXFM-UHFFFAOYSA-N -1 3 222.292 1.647 50 0 BDAAHM O=C(NC1CCCCCCC1)c1cnn[n-]1 ZINC000048889157 182115487 /nfs/dbraw/zinc/11/54/87/182115487.db2.gz IQKSXDHAZKKXFM-UHFFFAOYSA-N -1 3 222.292 1.647 50 0 BDAAHM O=C(NC1CCCCCCC1)c1cn[n-]n1 ZINC000048889157 182115488 /nfs/dbraw/zinc/11/54/88/182115488.db2.gz IQKSXDHAZKKXFM-UHFFFAOYSA-N -1 3 222.292 1.647 50 0 BDAAHM O=C(NCc1ccco1)c1ccc([O-])cc1 ZINC000019837119 182263545 /nfs/dbraw/zinc/26/35/45/182263545.db2.gz JQRWLVSQDVROMZ-UHFFFAOYSA-N -1 3 217.224 1.915 50 0 BDAAHM O=C([O-])C1(N2CCOCC2)CCCCC1 ZINC000019093614 182422999 /nfs/dbraw/zinc/42/29/99/182422999.db2.gz VATDMNDBMBWXNA-UHFFFAOYSA-N -1 3 213.277 1.106 50 0 BDAAHM O=c1ccnc(CCc2ccccc2)[n-]1 ZINC000042406871 183005655 /nfs/dbraw/zinc/00/56/55/183005655.db2.gz NNXXLDCUCHTYBE-UHFFFAOYSA-N -1 3 200.241 1.555 50 0 BDAAHM CCCNC(=O)[C@@H]1CC(c2ccccc2[O-])=NO1 ZINC000004505221 169243936 /nfs/dbraw/zinc/24/39/36/169243936.db2.gz QVWOCXNAPNOTRT-LBPRGKRZSA-N -1 3 248.282 1.411 50 0 BDAAHM CCCNC(=O)[C@H]1CC(c2ccccc2[O-])=NO1 ZINC000004505222 169248620 /nfs/dbraw/zinc/24/86/20/169248620.db2.gz QVWOCXNAPNOTRT-GFCCVEGCSA-N -1 3 248.282 1.411 50 0 BDAAHM CCC[N-]S(=O)(=O)c1cccs1 ZINC000003307963 169273787 /nfs/dbraw/zinc/27/37/87/169273787.db2.gz JAJRCJQNSXPWHZ-UHFFFAOYSA-N -1 3 205.304 1.436 50 0 BDAAHM CCCS(=O)(=O)[N-]c1ccccc1F ZINC000045929199 169333687 /nfs/dbraw/zinc/33/36/87/169333687.db2.gz OHAWXAXSGPQHIZ-UHFFFAOYSA-N -1 3 217.265 1.977 50 0 BDAAHM Cc1[nH]c(=O)[n-]c(=O)c1C=Cc1ccccc1 ZINC000067674675 383936253 /nfs/dbraw/zinc/93/62/53/383936253.db2.gz QJHPFUSEZAHFQS-BQYQJAHWSA-N -1 3 228.251 1.542 50 0 BDAAHM O=S(=O)([N-]C1CC1)c1ccc(F)c(F)c1 ZINC000005699823 384128246 /nfs/dbraw/zinc/12/82/46/384128246.db2.gz NLFFYOJXFSKEDN-UHFFFAOYSA-N -1 3 233.239 1.406 50 0 BDAAHM O=S(=O)([N-]C1CC1)c1ccc(Cl)nc1 ZINC000009646738 384258609 /nfs/dbraw/zinc/25/86/09/384258609.db2.gz JLCDCYNJKALDJO-UHFFFAOYSA-N -1 3 232.692 1.176 50 0 BDAAHM O=c1[n-]c(Br)ccc1Cl ZINC000095773683 384395323 /nfs/dbraw/zinc/39/53/23/384395323.db2.gz MWPTUKRTKIOTHO-UHFFFAOYSA-N -1 3 208.442 1.791 50 0 BDAAHM CCO[N-]C(=O)CCc1ccc2c(c1)OCO2 ZINC000032848393 384400414 /nfs/dbraw/zinc/40/04/14/384400414.db2.gz KMXIQFMYYUBXCS-UHFFFAOYSA-N -1 3 237.255 1.416 50 0 BDAAHM C[C@@H]1c2c(F)cccc2CCN1CC(=O)[O-] ZINC000095399532 384521590 /nfs/dbraw/zinc/52/15/90/384521590.db2.gz DFRQHENAEICHIU-MRVPVSSYSA-N -1 3 223.247 1.829 50 0 BDAAHM Nc1cc(=O)[n-]c(NC2CCCCC2)n1 ZINC000064864387 385288590 /nfs/dbraw/zinc/28/85/90/385288590.db2.gz WSIYTMGYWKWRES-UHFFFAOYSA-N -1 3 208.265 1.097 50 0 BDAAHM COC[C@H](C)C(=O)N1CCCc2cccc([O-])c21 ZINC000182948905 386008867 /nfs/dbraw/zinc/00/88/67/386008867.db2.gz RLQJIOSSFIIUBG-JTQLQIEISA-N -1 3 249.310 1.954 50 0 BDAAHM CC[C@H]1CN(CCCC(=O)[O-])C[C@@H](C)O1 ZINC000225449982 388697175 /nfs/dbraw/zinc/69/71/75/388697175.db2.gz GLUQQWHEDJBSTA-ZJUUUORDSA-N -1 3 215.293 1.351 50 0 BDAAHM Cc1nc(N2CCCCC2)[n-]c(=O)c1C ZINC000002230026 132314844 /nfs/dbraw/zinc/31/48/44/132314844.db2.gz ROZUMWXOMGQOFT-UHFFFAOYSA-N -1 3 207.277 1.377 50 0 BDAAHM [NH3+]C[C@@H](CP(=O)([O-])[O-])c1ccc(Cl)cc1 ZINC000025725600 397984403 /nfs/dbraw/zinc/98/44/03/397984403.db2.gz VSGNGLJPOGUDON-QMMMGPOBSA-N -1 3 249.634 1.560 50 0 in-vivo BDAAHM CC(C)[N-]S(=O)(=O)c1ccccc1F ZINC000007305921 167130353 /nfs/dbraw/zinc/13/03/53/167130353.db2.gz MJQUGQKMTYLICQ-UHFFFAOYSA-N -1 3 217.265 1.512 50 0 BDAAHM CC(C)Oc1ccc([C@@H](N)C(=O)[O-])cc1 ZINC000004234481 167300116 /nfs/dbraw/zinc/30/01/16/167300116.db2.gz BKEGVDZZPXNCEV-SNVBAGLBSA-N -1 3 209.245 1.558 50 0 BDAAHM C[C@H](OCC1CC1)C(=O)Nc1ncccc1[O-] ZINC000049136930 411226952 /nfs/dbraw/zinc/22/69/52/411226952.db2.gz GDCFTZOVVMKZHD-QMMMGPOBSA-N -1 3 236.271 1.541 50 0 BDAAHM CC[N-]S(=O)(=O)c1cnccc1Cl ZINC000002566959 170136727 /nfs/dbraw/zinc/13/67/27/170136727.db2.gz QITNZORWYWVLKV-UHFFFAOYSA-N -1 3 220.681 1.033 50 0 BDAAHM CC[N-]S(=O)(=O)c1cccc(Cl)c1F ZINC000037064490 170137059 /nfs/dbraw/zinc/13/70/59/170137059.db2.gz KOAPGLXZAOYXQV-UHFFFAOYSA-N -1 3 237.683 1.777 50 0 BDAAHM CCOC(=O)C=C([O-])C(F)(F)C(F)(F)F ZINC000002560392 170193417 /nfs/dbraw/zinc/19/34/17/170193417.db2.gz MWGSZQXKIYWSFS-UHFFFAOYSA-N -1 3 234.120 1.706 50 0 BDAAHM CCOC(=O)C(=C(C)[O-])c1cccnc1 ZINC000059441936 170263866 /nfs/dbraw/zinc/26/38/66/170263866.db2.gz LBDKYNFWPAMXDO-SNVBAGLBSA-N -1 3 207.229 1.317 50 0 BDAAHM CCOC(=O)c1c([O-])[nH]c2c(c1=O)CCC2 ZINC000147726651 170289104 /nfs/dbraw/zinc/28/91/04/170289104.db2.gz RNKUOZOEQFYJKI-UHFFFAOYSA-N -1 3 223.228 1.158 50 0 BDAAHM CCOC(=O)c1c([O-])c2c([nH]c1=O)CCC2 ZINC000147726651 170289105 /nfs/dbraw/zinc/28/91/05/170289105.db2.gz RNKUOZOEQFYJKI-UHFFFAOYSA-N -1 3 223.228 1.158 50 0 BDAAHM CC[C@](N)(C(=O)[O-])c1cccc(Cl)c1 ZINC000019424998 171709546 /nfs/dbraw/zinc/70/95/46/171709546.db2.gz PSTBLRIBNXXEBS-SNVBAGLBSA-N -1 3 213.664 1.989 50 0 biogenic BDAAHM CCc1nnc([N-]C(=O)c2cnccn2)s1 ZINC000000283686 172058765 /nfs/dbraw/zinc/05/87/65/172058765.db2.gz QUYCJOXEKRKLRF-UHFFFAOYSA-N -1 3 235.272 1.143 50 0 BDAAHM CN1CCCN(c2ccccc2C(=O)[O-])CC1 ZINC000012370648 173018881 /nfs/dbraw/zinc/01/88/81/173018881.db2.gz VCDJYQOHMLNQEV-UHFFFAOYSA-N -1 3 234.299 1.527 50 0 BDAAHM COc1ccc(-c2n[nH]c(=S)[n-]2)cc1 ZINC000018114193 175038082 /nfs/dbraw/zinc/03/80/82/175038082.db2.gz USRWSSVQAGNWRI-UHFFFAOYSA-N -1 3 207.258 1.769 50 0 BDAAHM COc1ccc(C)cc1[N-]S(C)(=O)=O ZINC000000352615 175078488 /nfs/dbraw/zinc/07/84/88/175078488.db2.gz RPQXKLQQEIMKTQ-UHFFFAOYSA-N -1 3 215.274 1.375 50 0 BDAAHM COc1ccc(OC)c(CN[C@H](C)C(=O)[O-])c1 ZINC000035388570 175165959 /nfs/dbraw/zinc/16/59/59/175165959.db2.gz XBNQSQIXTOYGKF-MRVPVSSYSA-N -1 3 239.271 1.267 50 0 BDAAHM COc1ccc2c(c1)[C@@]([O-])(C(F)(F)F)C(=O)N2 ZINC000043464519 175215157 /nfs/dbraw/zinc/21/51/57/175215157.db2.gz PFTJXGMNIJZPFG-VIFPVBQESA-N -1 3 247.172 1.397 50 0 BDAAHM COc1ccc2c(c1)[C@@]([O-])(C(F)(F)F)C(=O)O2 ZINC000002601323 175215181 /nfs/dbraw/zinc/21/51/81/175215181.db2.gz SARSNDWXBYQAOO-VIFPVBQESA-N -1 3 248.156 1.364 50 0 BDAAHM COc1cccc(C(=O)N2CCCC2)c1[O-] ZINC000012904514 175243298 /nfs/dbraw/zinc/24/32/98/175243298.db2.gz MVMMTWFZMZWKPW-UHFFFAOYSA-N -1 3 221.256 1.637 50 0 BDAAHM C[C@@H]1CN(C(=O)c2ccccc2[O-])CCO1 ZINC000019837524 176263055 /nfs/dbraw/zinc/26/30/55/176263055.db2.gz QTNBYTGNHUKGHD-SECBINFHSA-N -1 3 221.256 1.253 50 0 BDAAHM Cc1noc(C)c1CN1CCC[C@H](C(=O)[O-])C1 ZINC000034925070 487673082 /nfs/dbraw/zinc/67/30/82/487673082.db2.gz HTSNWUAWTYXXEZ-JTQLQIEISA-N -1 3 238.287 1.588 50 0 BDAAHM Cc1noc(C)c1CN1CCC[C@@H](C(=O)[O-])C1 ZINC000034925071 487673263 /nfs/dbraw/zinc/67/32/63/487673263.db2.gz HTSNWUAWTYXXEZ-SNVBAGLBSA-N -1 3 238.287 1.588 50 0 BDAAHM CCO[N-]C(=O)Cc1cc2ccccc2[nH]c1=O ZINC000047064314 487758222 /nfs/dbraw/zinc/75/82/22/487758222.db2.gz GPVZUWUPFAVCRH-UHFFFAOYSA-N -1 3 246.266 1.138 50 0 BDAAHM CCCc1ccc(CN2C[C@H]3[C@H](C(=O)[O-])[C@H]3C2)o1 ZINC000534661623 323159021 /nfs/dbraw/zinc/15/90/21/323159021.db2.gz JDMYUJBSGQBQKP-ITGUQSILSA-N -1 3 249.310 1.995 50 0 BDAAHM CO[C@@H]1CCN(Cc2cccc(C(=O)[O-])c2)C1 ZINC000300042558 487499407 /nfs/dbraw/zinc/49/94/07/487499407.db2.gz QHRBUOUWKRHQBN-GFCCVEGCSA-N -1 3 235.283 1.606 50 0 BDAAHM CC(C)(C)C=Cc1nc2c([nH]1)[C@H](C(=O)[O-])NCC2 ZINC000077286075 488162037 /nfs/dbraw/zinc/16/20/37/488162037.db2.gz CLUUEWFYSVKNNT-DUMNWFOQSA-N -1 3 249.314 1.740 50 0 BDAAHM COc1c[n-]c(C(=O)Nc2cccnc2)cc1=O ZINC000061718490 488200312 /nfs/dbraw/zinc/20/03/12/488200312.db2.gz VHBLNNZRKVBKMN-UHFFFAOYSA-N -1 3 245.238 1.031 50 0 BDAAHM N[C@@H](C(=O)[O-])c1cc(F)c(F)cc1F ZINC000033596621 490104551 /nfs/dbraw/zinc/10/45/51/490104551.db2.gz CJTOUVYPNIXPGH-SSDOTTSWSA-N -1 3 205.135 1.188 50 0 BDAAHM Cc1cc(C)nc(NN=c2nc(C)cc(C)[n-]2)n1 ZINC000004933984 524587779 /nfs/dbraw/zinc/58/77/79/524587779.db2.gz QLZOKOHFIDPNDP-UHFFFAOYSA-N -1 3 244.302 1.939 50 0 BDAAHM CCc1c(C)nc(N2CCCCC2)[n-]c1=O ZINC000016995298 536070381 /nfs/dbraw/zinc/07/03/81/536070381.db2.gz AUGKDYVXCHOOKK-UHFFFAOYSA-N -1 3 221.304 1.631 50 0 BDAAHM CC1=C[C@]([O-])(C(F)(F)F)N(C(=O)C(C)C)N1 ZINC000000108343 342674772 /nfs/dbraw/zinc/67/47/72/342674772.db2.gz OAYOZAPGZYQDSW-QMMMGPOBSA-N -1 3 238.209 1.502 50 0 BDAAHM O=C1[N-]C(=O)[C@H](c2ccc(Cl)cc2)N1 ZINC000001667937 342707717 /nfs/dbraw/zinc/70/77/17/342707717.db2.gz VPZYKVWVBSWFFL-ZETCQYMHSA-N -1 3 210.620 1.221 50 0 BDAAHM CC[C@]1(c2ccc(F)cc2)NC(=O)[N-]C1=O ZINC000001669703 342707875 /nfs/dbraw/zinc/70/78/75/342707875.db2.gz JIYSWHFJZINGEZ-LLVKDONJSA-N -1 3 222.219 1.270 50 0 BDAAHM CCC(CC)NC(=O)c1ccc2n[n-]nc2c1 ZINC000046555044 168385377 /nfs/dbraw/zinc/38/53/77/168385377.db2.gz MCXCBMFGNWVZAA-UHFFFAOYSA-N -1 3 232.287 1.876 50 0 BDAAHM Cc1ccc2nc(-c3nnn[n-]3)ccc2c1 ZINC000002536610 342723292 /nfs/dbraw/zinc/72/32/92/342723292.db2.gz DGQVIQKYEKLXCG-UHFFFAOYSA-N -1 3 211.228 1.723 50 0 BDAAHM N[C@@H](C(=O)[O-])c1cccc(Br)c1 ZINC000003050410 342730068 /nfs/dbraw/zinc/73/00/68/342730068.db2.gz MJPMYLPJAVQUQA-SSDOTTSWSA-N -1 3 230.061 1.534 50 0 in-vivo BDAAHM N[C@@H](C(=O)[O-])c1cc(O)ccc1Cl ZINC000003995814 342740172 /nfs/dbraw/zinc/74/01/72/342740172.db2.gz UNIDAFCQFPGYJJ-SSDOTTSWSA-N -1 3 201.609 1.130 50 0 in-vitro BDAAHM Cc1nc(N)[n-]c(=O)c1Cc1ccc(Cl)cc1 ZINC000005625802 342767358 /nfs/dbraw/zinc/76/73/58/342767358.db2.gz GIXYXVRCVFSEGX-UHFFFAOYSA-N -1 3 249.701 1.905 50 0 BDAAHM Cc1n[n-]c(S(=O)(=O)Cc2ccccc2)n1 ZINC000170618495 361884738 /nfs/dbraw/zinc/88/47/38/361884738.db2.gz UNYNQDUECZHRGA-UHFFFAOYSA-N -1 3 237.284 1.087 50 0 BDAAHM Cc1nnc(S(=O)(=O)Cc2ccccc2)[n-]1 ZINC000170618495 361884742 /nfs/dbraw/zinc/88/47/42/361884742.db2.gz UNYNQDUECZHRGA-UHFFFAOYSA-N -1 3 237.284 1.087 50 0 BDAAHM Cc1nc(S(=O)(=O)Cc2ccccc2)n[n-]1 ZINC000170618495 361884748 /nfs/dbraw/zinc/88/47/48/361884748.db2.gz UNYNQDUECZHRGA-UHFFFAOYSA-N -1 3 237.284 1.087 50 0 BDAAHM O=S(=O)(c1ccc([O-])cc1)N1CCCC1 ZINC000019731546 342954995 /nfs/dbraw/zinc/95/49/95/342954995.db2.gz MISYZISDEPUMMN-UHFFFAOYSA-N -1 3 227.285 1.177 50 0 BDAAHM C[C@H](CC(=O)[O-])N1CCc2ccccc2C1 ZINC000035752070 343303881 /nfs/dbraw/zinc/30/38/81/343303881.db2.gz WWWJLDUCXYHBOF-SNVBAGLBSA-N -1 3 219.284 1.908 50 0 BDAAHM O=C([O-])[C@H](NCc1ccccc1)c1cccnc1 ZINC000037952429 343362363 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1.449 50 0 BDAAHM Cc1nc([N-]C(=O)c2csnn2)sc1C ZINC000011915042 180014939 /nfs/dbraw/zinc/01/49/39/180014939.db2.gz XKSKKBLBFBFLKI-UHFFFAOYSA-N -1 3 240.313 1.864 50 0 BDAAHM Cc1nn2c(nnc2Nc2ccccc2)[n-]c1=O ZINC000040216539 180394283 /nfs/dbraw/zinc/39/42/83/180394283.db2.gz GDNIPTDWROQATQ-UHFFFAOYSA-N -1 3 242.242 1.277 50 0 BDAAHM CC(C)(c1nnn[n-]1)c1cccc(F)c1 ZINC000095138422 350655822 /nfs/dbraw/zinc/65/58/22/350655822.db2.gz JNCSRRZPMPGGKB-UHFFFAOYSA-N -1 3 206.224 1.665 50 0 BDAAHM CC(C)(c1nn[n-]n1)c1cccc(F)c1 ZINC000095138422 350655823 /nfs/dbraw/zinc/65/58/23/350655823.db2.gz JNCSRRZPMPGGKB-UHFFFAOYSA-N -1 3 206.224 1.665 50 0 BDAAHM Cc1nc2c(nnn2Cc2ccccc2)c(=O)[n-]1 ZINC000012463255 188279970 /nfs/dbraw/zinc/27/99/70/188279970.db2.gz LHLLYOFPMYOQAO-UHFFFAOYSA-N -1 3 241.254 1.284 50 0 BDAAHM Cc1ccc([O-])c(CNCCn2cccn2)n1 ZINC000069925767 188304912 /nfs/dbraw/zinc/30/49/12/188304912.db2.gz MGNITUHUGJCVOG-UHFFFAOYSA-N -1 3 232.287 1.082 50 0 BDAAHM CCCCO[C@@H](C)n1cc(F)c(=O)[n-]c1=O 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/nfs/dbraw/zinc/01/75/30/358017530.db2.gz KASFJJGGNGDABH-UHFFFAOYSA-N -1 3 218.212 1.192 50 0 BDAAHM Cn1c(=S)[n-]nc1-c1nc2ccc[nH]c-2n1 ZINC000006813471 360910275 /nfs/dbraw/zinc/91/02/75/360910275.db2.gz ZDBKPQMVNZLYGN-UHFFFAOYSA-N -1 3 232.272 1.416 50 0 BDAAHM [O-]c1ccc(CN2CCOCC2)c(F)c1 ZINC000215115852 368401498 /nfs/dbraw/zinc/40/14/98/368401498.db2.gz VFIQXFLIPXPYEU-UHFFFAOYSA-N -1 3 211.236 1.364 50 0 BDAAHM COc1cc(-c2nnn[n-]2)cc(Cl)c1OC ZINC000037895450 371353282 /nfs/dbraw/zinc/35/32/82/371353282.db2.gz KCSBLBALZCXWPS-UHFFFAOYSA-N -1 3 240.650 1.537 50 0 BDAAHM COc1cc(-c2nn[n-]n2)cc(Cl)c1OC ZINC000037895450 371353287 /nfs/dbraw/zinc/35/32/87/371353287.db2.gz KCSBLBALZCXWPS-UHFFFAOYSA-N -1 3 240.650 1.537 50 0 BDAAHM Cc1ccc(Nc2cnnc(=O)[n-]2)cc1 ZINC000002697982 371634101 /nfs/dbraw/zinc/63/41/01/371634101.db2.gz BYAZBCOBZVMFRK-UHFFFAOYSA-N -1 3 202.217 1.217 50 0 BDAAHM O=C(Cc1ccccc1)[N-]C1=NCCS1 ZINC000000066713 182043577 /nfs/dbraw/zinc/04/35/77/182043577.db2.gz KGFKAKZVVFAGSR-UHFFFAOYSA-N -1 3 220.297 1.448 50 0 BDAAHM O=C(NCc1ccccc1Cl)c1c[n-]nn1 ZINC000048889083 182257381 /nfs/dbraw/zinc/25/73/81/182257381.db2.gz PHHYHDVLNGLSDL-UHFFFAOYSA-N -1 3 236.662 1.388 50 0 BDAAHM O=C(NCc1ccccc1Cl)c1cnn[n-]1 ZINC000048889083 182257383 /nfs/dbraw/zinc/25/73/83/182257383.db2.gz PHHYHDVLNGLSDL-UHFFFAOYSA-N -1 3 236.662 1.388 50 0 BDAAHM O=C(NCc1ccccc1Cl)c1cn[n-]n1 ZINC000048889083 182257385 /nfs/dbraw/zinc/25/73/85/182257385.db2.gz PHHYHDVLNGLSDL-UHFFFAOYSA-N -1 3 236.662 1.388 50 0 BDAAHM O=C(Nc1ccccc1)c1cc(=O)[n-]cn1 ZINC000225523229 182376858 /nfs/dbraw/zinc/37/68/58/182376858.db2.gz BUBBDUURFHFCNS-UHFFFAOYSA-N -1 3 215.212 1.435 50 0 BDAAHM O=C([N-]c1nc[nH]n1)c1cc2ccccc2o1 ZINC000005731730 182397458 /nfs/dbraw/zinc/39/74/58/182397458.db2.gz DWDQUJAVUDJMLH-UHFFFAOYSA-N -1 3 228.211 1.803 50 0 BDAAHM O=C([N-]c1n[nH]c(C2CCC2)n1)c1cnccn1 ZINC000095940279 182397147 /nfs/dbraw/zinc/39/71/47/182397147.db2.gz ULSLQIOGECMQCF-UHFFFAOYSA-N -1 3 244.258 1.115 50 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ZINC000013130596 384348860 /nfs/dbraw/zinc/34/88/60/384348860.db2.gz FGYLXWYKNBVUNF-UHFFFAOYSA-N -1 3 202.213 1.451 50 0 BDAAHM Cc1cc(C)cc(-n2nnc3c2nc[n-]c3=O)c1 ZINC000019723839 384534635 /nfs/dbraw/zinc/53/46/35/384534635.db2.gz CDNMAMWIACYRBZ-UHFFFAOYSA-N -1 3 241.254 1.121 50 0 BDAAHM O=C([O-])CCN1CCN(Cc2ccccc2)CC1 ZINC000019362214 384515951 /nfs/dbraw/zinc/51/59/51/384515951.db2.gz OKMRLRFCLKDMTG-UHFFFAOYSA-N -1 3 248.326 1.279 50 0 BDAAHM O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccccc1[O-] ZINC000100309886 384633671 /nfs/dbraw/zinc/63/36/71/384633671.db2.gz YFCCIKUNDGIYGL-UWVGGRQHSA-N -1 3 243.262 1.848 50 0 BDAAHM CC[C@@H](C(=O)[O-])N1CCN(C2CCCC2)CC1 ZINC000052062244 385320156 /nfs/dbraw/zinc/32/01/56/385320156.db2.gz PJTKYGBMHJDTPZ-LBPRGKRZSA-N -1 3 240.347 1.410 50 0 BDAAHM CC1(C)CC(=O)C[C@]([O-])(C(F)(F)F)O1 ZINC000000192086 385280338 /nfs/dbraw/zinc/28/03/38/385280338.db2.gz ZVRPZQYIAXSHFQ-SSDOTTSWSA-N -1 3 212.167 1.395 50 0 BDAAHM COC(=O)[C@@H](C)NCc1cc([O-])cc(F)c1 ZINC000159596695 385672696 /nfs/dbraw/zinc/67/26/96/385672696.db2.gz AWPVUGQWDHKXAL-SSDOTTSWSA-N -1 3 227.235 1.182 50 0 BDAAHM O=C([O-])CCCN1CCOc2ccccc2C1 ZINC000063012893 385717045 /nfs/dbraw/zinc/71/70/45/385717045.db2.gz UCZCRVLJNIJMEI-UHFFFAOYSA-N -1 3 235.283 1.746 50 0 BDAAHM C[C@H]1O[C@@H](C(Cl)(Cl)Cl)[N-]C1=O ZINC000001735926 387328059 /nfs/dbraw/zinc/32/80/59/387328059.db2.gz POJOLBZNOBOLAH-FONMRSAGSA-N -1 3 218.467 1.218 50 0 BDAAHM Cc1ccc([O-])c(C(=O)N2CCO[C@H](C)[C@@H]2C)c1 ZINC000151021124 387639798 /nfs/dbraw/zinc/63/97/98/387639798.db2.gz DUZLOWZMCURCLG-WDEREUQCSA-N -1 3 249.310 1.950 50 0 BDAAHM CCCC[N-]S(=O)(=O)c1c(C)noc1C ZINC000007308690 388039593 /nfs/dbraw/zinc/03/95/93/388039593.db2.gz VEQNGQDPRYZBJZ-UHFFFAOYSA-N -1 3 232.305 1.370 50 0 BDAAHM Cc1cc(=O)[n-]c(NCc2ccccc2)n1 ZINC000010013950 177710468 /nfs/dbraw/zinc/71/04/68/177710468.db2.gz FZSLPJLMECZUHA-UHFFFAOYSA-N -1 3 215.256 1.690 50 0 BDAAHM Cc1ccc(-n2c(=O)cc([O-])n(C)c2=S)cc1 ZINC000000448796 132313755 /nfs/dbraw/zinc/31/37/55/132313755.db2.gz SAYMATPIVZIRSY-UHFFFAOYSA-N -1 3 248.307 1.475 50 0 BDAAHM Cc1ccc(-n2c([O-])cc(=O)n(C)c2=S)cc1 ZINC000000448796 132313756 /nfs/dbraw/zinc/31/37/56/132313756.db2.gz SAYMATPIVZIRSY-UHFFFAOYSA-N -1 3 248.307 1.475 50 0 BDAAHM O=C([O-])CCCN1CCN(c2ccccc2)CC1 ZINC000011864946 132320771 /nfs/dbraw/zinc/32/07/71/132320771.db2.gz MVXISIOZCJFEFK-UHFFFAOYSA-N -1 3 248.326 1.673 50 0 BDAAHM O=C([O-])[C@H]1CCCN(c2ccncc2)C1 ZINC000015443889 132323084 /nfs/dbraw/zinc/32/30/84/132323084.db2.gz YZJJTBZZHKLLLK-VIFPVBQESA-N -1 3 206.245 1.383 50 0 BDAAHM O=C([N-]c1nnc2ccccn21)C(F)(F)F ZINC000065314490 397966534 /nfs/dbraw/zinc/96/65/34/397966534.db2.gz XSSGGHXQHCXRRY-UHFFFAOYSA-N -1 3 230.149 1.230 50 0 BDAAHM CC(C)[N-]S(=O)(=O)c1ccc(Cl)nc1 ZINC000006883988 167130401 /nfs/dbraw/zinc/13/04/01/167130401.db2.gz PKOPIXXVCHXJHG-UHFFFAOYSA-N -1 3 234.708 1.422 50 0 BDAAHM CC(C)c1cc([N-]C(=O)Cn2ccnc2)on1 ZINC000044895966 411142012 /nfs/dbraw/zinc/14/20/12/411142012.db2.gz GBPWZBUFIUUSIT-UHFFFAOYSA-N -1 3 234.259 1.633 50 0 BDAAHM CCOC(=O)COc1ccc2c([O-])coc2c1 ZINC000035663516 170229239 /nfs/dbraw/zinc/22/92/39/170229239.db2.gz DFUNSGWGJQCDMP-UHFFFAOYSA-N -1 3 236.223 1.204 50 0 BDAAHM CCOC(=O)c1c[n-]n(Cc2ccccc2)c1=O ZINC000170591296 170257615 /nfs/dbraw/zinc/25/76/15/170257615.db2.gz GVIPUBBLQQVAMC-LLVKDONJSA-N -1 3 246.266 1.194 50 0 BDAAHM CCOC(=O)c1c[n-]n(-c2ccccc2)c1=O ZINC000100475909 170279291 /nfs/dbraw/zinc/27/92/91/170279291.db2.gz BKAQQUZLVZCBFR-JTQLQIEISA-N -1 3 232.239 1.198 50 0 BDAAHM CCOC(=O)c1c([O-])c(CC)c(C)[nH]c1=O ZINC000039186855 170289217 /nfs/dbraw/zinc/28/92/17/170289217.db2.gz LKJUKVFYYIJQQW-UHFFFAOYSA-N -1 3 225.244 1.128 50 0 BDAAHM CC[C@@]1(c2ccc(OC)c(C)c2)NC(=O)[N-]C1=O ZINC000041583546 171215524 /nfs/dbraw/zinc/21/55/24/171215524.db2.gz JCLBGUXDOASRGJ-ZDUSSCGKSA-N -1 3 248.282 1.448 50 0 BDAAHM CCc1nc([C@](C)(N)CC)[n-]c(=O)c1C ZINC000069982414 172009199 /nfs/dbraw/zinc/00/91/99/172009199.db2.gz YGAIMPLHNYNQHO-LLVKDONJSA-N -1 3 209.293 1.225 50 0 BDAAHM COCC(C)(C)C(=O)Nc1ncccc1[O-] ZINC000097371229 174067903 /nfs/dbraw/zinc/06/79/03/174067903.db2.gz RWFLHTNJVOMQDU-UHFFFAOYSA-N -1 3 224.260 1.398 50 0 BDAAHM CS(=O)(=O)c1cccc2ncc([O-])cc21 ZINC000261508745 525276417 /nfs/dbraw/zinc/27/64/17/525276417.db2.gz WLWBWWPZLRLBKI-UHFFFAOYSA-N -1 3 223.253 1.344 50 0 BDAAHM Cc1ccc(-c2nnn[n-]2)c(Br)c1 ZINC000039937518 178342400 /nfs/dbraw/zinc/34/24/00/178342400.db2.gz BPORZXGZZWMOSR-UHFFFAOYSA-N -1 3 239.076 1.938 50 0 BDAAHM Cc1ccc(-c2nn[n-]n2)c(Br)c1 ZINC000039937518 178342401 /nfs/dbraw/zinc/34/24/01/178342401.db2.gz BPORZXGZZWMOSR-UHFFFAOYSA-N -1 3 239.076 1.938 50 0 BDAAHM Nc1cc(F)cc(Br)c1[O-] ZINC000002243120 342717425 /nfs/dbraw/zinc/71/74/25/342717425.db2.gz YPSXHYMXEAXEAD-UHFFFAOYSA-N -1 3 206.014 1.876 50 0 BDAAHM N[C@@H](C(=O)[O-])c1ccccc1C(F)(F)F ZINC000004204149 342743934 /nfs/dbraw/zinc/74/39/34/342743934.db2.gz WSMXFJGWNKBPHC-SSDOTTSWSA-N -1 3 219.162 1.790 50 0 biogenic BDAAHM CCCC[C@@]1(c2ccccc2)NC(=O)[N-]C1=O ZINC000003317487 342732423 /nfs/dbraw/zinc/73/24/23/342732423.db2.gz XNBWIJWUENNNSW-ZDUSSCGKSA-N -1 3 232.283 1.912 50 0 BDAAHM CCOC(=O)c1ncc(NC(=O)[C@@H](C)CC)[n-]1 ZINC000170614484 361876020 /nfs/dbraw/zinc/87/60/20/361876020.db2.gz LCVNGTPTFJYHHA-ZETCQYMHSA-N -1 3 239.275 1.571 50 0 BDAAHM CCOC(=O)c1nc(NC(=O)[C@@H](C)CC)c[n-]1 ZINC000170614484 361876026 /nfs/dbraw/zinc/87/60/26/361876026.db2.gz LCVNGTPTFJYHHA-ZETCQYMHSA-N -1 3 239.275 1.571 50 0 BDAAHM C[C@@H](O)Cc1n[n-]c(=S)n1-c1ccccc1 ZINC000005687686 342768526 /nfs/dbraw/zinc/76/85/26/342768526.db2.gz VKWHGQNWCYOJIJ-MRVPVSSYSA-N -1 3 235.312 1.479 50 0 BDAAHM CC(C)(C)c1cnc2c(nc[n-]c2=O)n1 ZINC000006493058 342778482 /nfs/dbraw/zinc/77/84/82/342778482.db2.gz GLQJGHVNHIFLTD-UHFFFAOYSA-N -1 3 204.233 1.011 50 0 BDAAHM O=C([O-])[C@H]1CCCCN1Cc1ccccn1 ZINC000008699120 342802177 /nfs/dbraw/zinc/80/21/77/342802177.db2.gz IAFCDOYHRSJFAY-LLVKDONJSA-N -1 3 220.272 1.521 50 0 BDAAHM O=c1cc(Cl)[n-]c(=O)n1-c1ccccc1 ZINC000002446918 342780284 /nfs/dbraw/zinc/78/02/84/342780284.db2.gz MSQUPIDGZDKBJN-UHFFFAOYSA-N -1 3 222.631 1.592 50 0 BDAAHM O=C(OC[C@H]1CCCO1)c1ccc([O-])cc1 ZINC000012137852 342847074 /nfs/dbraw/zinc/84/70/74/342847074.db2.gz KEGKIHXGXDHBEL-LLVKDONJSA-N -1 3 222.240 1.728 50 0 BDAAHM C[C@@](N)(C(=O)[O-])c1cc(F)ccc1F ZINC000019483890 342949677 /nfs/dbraw/zinc/94/96/77/342949677.db2.gz XVZWLQXESCERMO-VIFPVBQESA-N -1 3 201.172 1.223 50 0 biogenic BDAAHM CC(C)(C)NS(=O)(=O)c1ccc([O-])cc1 ZINC000019733527 342955434 /nfs/dbraw/zinc/95/54/34/342955434.db2.gz AOCCGMAXRARECN-UHFFFAOYSA-N -1 3 229.301 1.469 50 0 BDAAHM CCCCO[C@H](C)n1cc(F)c(=O)[n-]c1=O ZINC000002943339 343272743 /nfs/dbraw/zinc/27/27/43/343272743.db2.gz ZVCTZRNYMFGWGV-SSDOTTSWSA-N -1 3 230.239 1.011 50 0 BDAAHM O=c1[n-]cc(F)cc1I ZINC000038530308 343376630 /nfs/dbraw/zinc/37/66/30/343376630.db2.gz KCBSXUQSZXQHQM-UHFFFAOYSA-N -1 3 238.987 1.119 50 0 BDAAHM Nc1cccc(C2CC(=O)C=C([O-])C2)c1 ZINC000040447824 343403500 /nfs/dbraw/zinc/40/35/00/343403500.db2.gz AAWTXRVJTIJALB-UHFFFAOYSA-N -1 3 203.241 1.675 50 0 BDAAHM COc1ccc([C@@]2(C)NC(=O)[N-]C2=O)cc1C ZINC000041583574 343421756 /nfs/dbraw/zinc/42/17/56/343421756.db2.gz HTEFKSXFXAEVHZ-GFCCVEGCSA-N -1 3 234.255 1.058 50 0 BDAAHM O=c1nc(N2CCCC2)[n-]c2ccsc21 ZINC000045918781 343535659 /nfs/dbraw/zinc/53/56/59/343535659.db2.gz YOSSAKQOHNTSCP-UHFFFAOYSA-N -1 3 221.285 1.585 50 0 BDAAHM C[C@H]1CC[C@@](N)(C(=O)[O-])c2ccccc21 ZINC000167450904 346248358 /nfs/dbraw/zinc/24/83/58/346248358.db2.gz PWLGGVXIERHNOG-UFBFGSQYSA-N -1 3 205.257 1.823 50 0 BDAAHM Cc1ccccc1Cc1sc(N)nc1[O-] ZINC000018209157 179292016 /nfs/dbraw/zinc/29/20/16/179292016.db2.gz MVYNQLNXBSDENN-SECBINFHSA-N -1 3 220.297 1.494 50 0 BDAAHM Cc1cccc(C(=O)Nc2ncccc2[O-])n1 ZINC000048425343 188297992 /nfs/dbraw/zinc/29/79/92/188297992.db2.gz KZFYDIJSUPRPPM-UHFFFAOYSA-N -1 3 229.239 1.743 50 0 BDAAHM O=c1c2[n-]cnc2nnn1-c1ccc(Cl)cc1 ZINC000001414527 353513150 /nfs/dbraw/zinc/51/31/50/353513150.db2.gz XEZHRBTXLRIZBK-UHFFFAOYSA-N -1 3 247.645 1.157 50 0 BDAAHM O=c1c2ncnc-2n[n-]n1-c1ccc(Cl)cc1 ZINC000001414527 353513153 /nfs/dbraw/zinc/51/31/53/353513153.db2.gz XEZHRBTXLRIZBK-UHFFFAOYSA-N -1 3 247.645 1.157 50 0 BDAAHM [O-]c1c2ncnc-2nnn1-c1ccc(Cl)cc1 ZINC000001414527 353513155 /nfs/dbraw/zinc/51/31/55/353513155.db2.gz XEZHRBTXLRIZBK-UHFFFAOYSA-N -1 3 247.645 1.157 50 0 BDAAHM CN(Cc1nccn1C)C(=O)c1ccccc1[O-] ZINC000032903968 354596609 /nfs/dbraw/zinc/59/66/09/354596609.db2.gz GABLDIRHFFWTNW-UHFFFAOYSA-N -1 3 245.282 1.398 50 0 BDAAHM O=c1[nH]ccc2c(Br)[n-]nc21 ZINC000045028115 356372298 /nfs/dbraw/zinc/37/22/98/356372298.db2.gz ORAOUEGATNRXHQ-UHFFFAOYSA-N -1 3 214.022 1.014 50 0 BDAAHM O=c1[nH]ccc2c(Br)n[n-]c21 ZINC000045028115 356372301 /nfs/dbraw/zinc/37/23/01/356372301.db2.gz ORAOUEGATNRXHQ-UHFFFAOYSA-N -1 3 214.022 1.014 50 0 BDAAHM O=C(COc1ccccc1)Nc1ncccc1[O-] ZINC000025045509 182003617 /nfs/dbraw/zinc/00/36/17/182003617.db2.gz NKFZRTMOMKDLOL-UHFFFAOYSA-N -1 3 244.250 1.805 50 0 BDAAHM O=c1c2cc([O-])ccc2nc2n1CCCC2 ZINC000041127938 374111832 /nfs/dbraw/zinc/11/18/32/374111832.db2.gz FLYHEMHKYWYQQO-UHFFFAOYSA-N -1 3 216.240 1.438 50 0 BDAAHM O=C(N[C@@H]1CCCc2ccccc21)c1c[n-]nn1 ZINC000048889175 182300006 /nfs/dbraw/zinc/30/00/06/182300006.db2.gz SAOQGIZMLRYCIS-LLVKDONJSA-N -1 3 242.282 1.612 50 0 BDAAHM O=C(N[C@@H]1CCCc2ccccc21)c1cnn[n-]1 ZINC000048889175 182300008 /nfs/dbraw/zinc/30/00/08/182300008.db2.gz SAOQGIZMLRYCIS-LLVKDONJSA-N -1 3 242.282 1.612 50 0 BDAAHM O=C(N[C@@H]1CCCc2ccccc21)c1cn[n-]n1 ZINC000048889175 182300011 /nfs/dbraw/zinc/30/00/11/182300011.db2.gz SAOQGIZMLRYCIS-LLVKDONJSA-N -1 3 242.282 1.612 50 0 BDAAHM O=C(N[C@H]1CCc2cc(F)ccc21)c1c[n-]nn1 ZINC000048926747 182340774 /nfs/dbraw/zinc/34/07/74/182340774.db2.gz BDJVYNYQDRKSMA-JTQLQIEISA-N -1 3 246.245 1.361 50 0 BDAAHM O=C(N[C@H]1CCc2cc(F)ccc21)c1cnn[n-]1 ZINC000048926747 182340776 /nfs/dbraw/zinc/34/07/76/182340776.db2.gz BDJVYNYQDRKSMA-JTQLQIEISA-N -1 3 246.245 1.361 50 0 BDAAHM O=C(N[C@H]1CCc2cc(F)ccc21)c1cn[n-]n1 ZINC000048926747 182340778 /nfs/dbraw/zinc/34/07/78/182340778.db2.gz BDJVYNYQDRKSMA-JTQLQIEISA-N -1 3 246.245 1.361 50 0 BDAAHM O=C(Nc1ccccc1F)c1cc(=O)[n-]cn1 ZINC000225523278 182378903 /nfs/dbraw/zinc/37/89/03/182378903.db2.gz NJNSNKMGDVTRIC-UHFFFAOYSA-N -1 3 233.202 1.574 50 0 BDAAHM O=C([N-]c1cnoc1)c1cnc2ccccc2n1 ZINC000075170850 182396789 /nfs/dbraw/zinc/39/67/89/182396789.db2.gz QNLLDKZCZWNBNC-UHFFFAOYSA-N -1 3 240.222 1.870 50 0 BDAAHM O=C1[N-]C(=O)[C@H](c2cccc3ccccc32)N1 ZINC000000236404 182793368 /nfs/dbraw/zinc/79/33/68/182793368.db2.gz AHRDDAGNPCRNSH-NSHDSACASA-N -1 3 226.235 1.720 50 0 BDAAHM [O-]c1cc(O)ccc1C(=S)N1CCOCC1 ZINC000000566063 183267283 /nfs/dbraw/zinc/26/72/83/183267283.db2.gz WJTBALZRCZELPY-UHFFFAOYSA-N -1 3 239.296 1.106 50 0 BDAAHM [O-]c1ccc(I)nc1 ZINC000014982916 183274610 /nfs/dbraw/zinc/27/46/10/183274610.db2.gz UVNPCRNIHOCXEA-UHFFFAOYSA-N -1 3 220.997 1.392 50 0 in-vitro BDAAHM [O-]c1ccccc1C(=S)N1CCOCC1 ZINC000000212080 183302447 /nfs/dbraw/zinc/30/24/47/183302447.db2.gz PNUFSDJAVWXYTK-UHFFFAOYSA-N -1 3 223.297 1.400 50 0 BDAAHM O=c1[n-]cnc2c1CN(Cc1ccccc1)C2 ZINC000089222402 183308918 /nfs/dbraw/zinc/30/89/18/183308918.db2.gz LSTKDSGWHLTBKS-UHFFFAOYSA-N -1 3 227.267 1.698 50 0 BDAAHM O=S(=O)([N-]C1CC1)c1cccs1 ZINC000000813856 383880831 /nfs/dbraw/zinc/88/08/31/383880831.db2.gz ZNGDCPZPMYRCLZ-UHFFFAOYSA-N -1 3 203.288 1.189 50 0 BDAAHM Cn1nccc1C[N-]c1nc(C2CC2)no1 ZINC000091428403 383919192 /nfs/dbraw/zinc/91/91/92/383919192.db2.gz PXLPADRUIPDQMN-UHFFFAOYSA-N -1 3 219.248 1.293 50 0 BDAAHM C[C@@H](NC1=NC(C)(C)Cc2ccccc21)C(=O)[O-] ZINC000004008765 384037081 /nfs/dbraw/zinc/03/70/81/384037081.db2.gz ZVYICXMIPNSFIA-SECBINFHSA-N -1 3 246.310 1.831 50 0 biogenic BDAAHM CS(=O)(=O)[N-]c1cccc2ccc(O)cc21 ZINC000004761529 384081363 /nfs/dbraw/zinc/08/13/63/384081363.db2.gz CPANFUIQOQQIGG-UHFFFAOYSA-N -1 3 237.280 1.917 50 0 BDAAHM COC(=O)c1cc(-c2ccc(C)o2)n[n-]1 ZINC000006700557 384163176 /nfs/dbraw/zinc/16/31/76/384163176.db2.gz YCANOQNMLYMSHD-UHFFFAOYSA-N -1 3 206.201 1.765 50 0 BDAAHM COC(=O)c1cc(-c2ccc(C)o2)[n-]n1 ZINC000006700557 384163179 /nfs/dbraw/zinc/16/31/79/384163179.db2.gz YCANOQNMLYMSHD-UHFFFAOYSA-N -1 3 206.201 1.765 50 0 BDAAHM O=C([O-])C[C@H]1CCN(Cc2ccccn2)C1 ZINC000042784373 384245444 /nfs/dbraw/zinc/24/54/44/384245444.db2.gz OTAYBGXXWCJNOO-SNVBAGLBSA-N -1 3 220.272 1.378 50 0 BDAAHM Cc1ccc(C(=O)NC[C@@H]2CCCO2)c([O-])c1 ZINC000012973768 384344735 /nfs/dbraw/zinc/34/47/35/384344735.db2.gz MXJLESAVGATOOP-JTQLQIEISA-N -1 3 235.283 1.609 50 0 BDAAHM CS(=O)(=O)c1cnc2nc[n-]c(Cl)c1-2 ZINC000095630157 384384867 /nfs/dbraw/zinc/38/48/67/384384867.db2.gz NYNPBYKQGURQND-UHFFFAOYSA-N -1 3 231.664 1.015 50 0 BDAAHM CS(=O)(=O)c1cnc2[n-]cnc(Cl)c1-2 ZINC000095630157 384384873 /nfs/dbraw/zinc/38/48/73/384384873.db2.gz NYNPBYKQGURQND-UHFFFAOYSA-N -1 3 231.664 1.015 50 0 BDAAHM CS(=O)(=O)c1c[n-]c2ncnc(Cl)c12 ZINC000095630157 384384875 /nfs/dbraw/zinc/38/48/75/384384875.db2.gz NYNPBYKQGURQND-UHFFFAOYSA-N -1 3 231.664 1.015 50 0 BDAAHM COC(=O)[C@@H]1C([O-])=CC(=O)C[C@H]1c1ccco1 ZINC000100319605 384634252 /nfs/dbraw/zinc/63/42/52/384634252.db2.gz ULMYPZXHFOQNNK-KWQFWETISA-N -1 3 236.223 1.084 50 0 BDAAHM COC(=O)[C@@H]1C(=O)C=C([O-])C[C@H]1c1ccco1 ZINC000100319605 384634261 /nfs/dbraw/zinc/63/42/61/384634261.db2.gz ULMYPZXHFOQNNK-KWQFWETISA-N -1 3 236.223 1.084 50 0 BDAAHM Cc1cc(=O)[n-]c2cc(=O)n(-c3ccccc3)n21 ZINC000100416594 384640033 /nfs/dbraw/zinc/64/00/33/384640033.db2.gz BQODEIQMCRRSPR-UHFFFAOYSA-N -1 3 241.250 1.087 50 0 BDAAHM COc1cc2oc(C)c([O-])c2c(OC)c1 ZINC000105738366 384713691 /nfs/dbraw/zinc/71/36/91/384713691.db2.gz VDNLNDBCMUMAPQ-ZCFIWIBFSA-N -1 3 208.213 1.667 50 0 BDAAHM CN1CC(=S)[N-]c2ccccc2C1=O ZINC000022126722 384736992 /nfs/dbraw/zinc/73/69/92/384736992.db2.gz VAKUFFSUYDCPIS-UHFFFAOYSA-N -1 3 206.270 1.512 50 0 BDAAHM c1cc2ncc(-c3nnn[n-]3)cc2s1 ZINC000088040281 384983048 /nfs/dbraw/zinc/98/30/48/384983048.db2.gz INVLXXCBKBJRPF-UHFFFAOYSA-N -1 3 203.230 1.476 50 0 BDAAHM c1cc2ncc(-c3nn[n-]n3)cc2s1 ZINC000088040281 384983059 /nfs/dbraw/zinc/98/30/59/384983059.db2.gz INVLXXCBKBJRPF-UHFFFAOYSA-N -1 3 203.230 1.476 50 0 BDAAHM O=C([O-])CN(Cc1ccncc1)C1CC1 ZINC000037474578 385261936 /nfs/dbraw/zinc/26/19/36/385261936.db2.gz LKOXPLSPAJZLSA-UHFFFAOYSA-N -1 3 206.245 1.131 50 0 BDAAHM CNc1ccccc1-c1n[n-]c(=S)[nH]c1=O ZINC000013568072 385352628 /nfs/dbraw/zinc/35/26/28/385352628.db2.gz BPXAOECAZYRNQL-UHFFFAOYSA-N -1 3 234.284 1.575 50 0 BDAAHM Cc1c2oc(C(C)(C)O)c([O-])c2ccc1O ZINC000101629936 386726959 /nfs/dbraw/zinc/72/69/59/386726959.db2.gz JBXZLXGKZPFQEN-NSHDSACASA-N -1 3 222.240 1.415 50 0 BDAAHM C[C@@H]1O[C@@H](C(Cl)(Cl)Cl)[N-]C1=O ZINC000001735925 387326684 /nfs/dbraw/zinc/32/66/84/387326684.db2.gz POJOLBZNOBOLAH-OKKQSCSOSA-N -1 3 218.467 1.218 50 0 BDAAHM O=C1NCCCC[C@H]1[N-]c1nc2ccccc2o1 ZINC000049980292 387816737 /nfs/dbraw/zinc/81/67/37/387816737.db2.gz HFIRXIFFMAYVKC-SNVBAGLBSA-N -1 3 245.282 1.908 50 0 BDAAHM S=c1ccc2nnc(-c3ccncc3)n2[n-]1 ZINC000070635260 388438011 /nfs/dbraw/zinc/43/80/11/388438011.db2.gz CIPBWFNGAXYNEX-UHFFFAOYSA-N -1 3 229.268 1.475 50 0 BDAAHM C[C@@H](NC(=O)c1cc(=O)[n-]cn1)c1ccccc1 ZINC000225524395 388602757 /nfs/dbraw/zinc/60/27/57/388602757.db2.gz YTIRWFUQJYQQQP-SECBINFHSA-N -1 3 243.266 1.673 50 0 BDAAHM Cc1cc(=O)[n-]c([C@H](C)Sc2cnccn2)n1 ZINC000095425980 388768886 /nfs/dbraw/zinc/76/88/86/388768886.db2.gz FXAWCXMVXVRRLE-QMMMGPOBSA-N -1 3 248.311 1.722 50 0 BDAAHM Cc1ccc(NC(=O)c2cc(=O)[n-]cn2)cc1F ZINC000225523954 388831941 /nfs/dbraw/zinc/83/19/41/388831941.db2.gz ZAHBJFNBHLDERP-UHFFFAOYSA-N -1 3 247.229 1.882 50 0 BDAAHM CSc1ncc([O-])c(N2CCSCC2)n1 ZINC000002584119 132292652 /nfs/dbraw/zinc/29/26/52/132292652.db2.gz IWUCYIMMUTVJEQ-UHFFFAOYSA-N -1 3 243.357 1.457 50 0 BDAAHM Cc1cccc(N2CCN(CCC(=O)[O-])CC2)c1 ZINC000001561662 132314286 /nfs/dbraw/zinc/31/42/86/132314286.db2.gz GDDMWIBZSURPKZ-UHFFFAOYSA-N -1 3 248.326 1.592 50 0 BDAAHM COCCS(=O)(=O)[N-]c1ccsc1 ZINC000096435735 174373745 /nfs/dbraw/zinc/37/37/45/174373745.db2.gz OLQXWUHIQUMHQV-UHFFFAOYSA-N -1 3 221.303 1.136 50 0 BDAAHM CC(C)Nc1[n-]c(=O)nc2ccccc21 ZINC000064555074 167149854 /nfs/dbraw/zinc/14/98/54/167149854.db2.gz BFGDPIUNFRGUIZ-UHFFFAOYSA-N -1 3 203.245 1.743 50 0 BDAAHM Brc1ccc(-c2nnn[n-]2)s1 ZINC000002572632 166098084 /nfs/dbraw/zinc/09/80/84/166098084.db2.gz GJHHXCMGAACACG-UHFFFAOYSA-N -1 3 231.078 1.691 50 0 BDAAHM CCOC([O-])=NC(=O)CSc1ccccn1 ZINC000015943209 170240506 /nfs/dbraw/zinc/24/05/06/170240506.db2.gz XBHKFFJWWYBUEQ-UHFFFAOYSA-N -1 3 240.284 1.446 50 0 BDAAHM CCOC(=O)[N-]C(=O)CSc1ccccn1 ZINC000015943209 170240507 /nfs/dbraw/zinc/24/05/07/170240507.db2.gz XBHKFFJWWYBUEQ-UHFFFAOYSA-N -1 3 240.284 1.446 50 0 BDAAHM CCOC(=O)c1ccc(Br)c(=O)[n-]1 ZINC000047203054 170294760 /nfs/dbraw/zinc/29/47/60/170294760.db2.gz QTOUGSSHYFZLKZ-UHFFFAOYSA-N -1 3 246.060 1.726 50 0 BDAAHM CCOC(=O)c1cnn2cc([O-])ccc12 ZINC000095628515 170304571 /nfs/dbraw/zinc/30/45/71/170304571.db2.gz JGRGVINNXUTEDW-UHFFFAOYSA-N -1 3 206.201 1.217 50 0 BDAAHM CCOC(=O)c1[n-]c(Br)nc1C ZINC000011919451 170306630 /nfs/dbraw/zinc/30/66/30/170306630.db2.gz LYNIJZZYBZLQCU-UHFFFAOYSA-N -1 3 233.065 1.657 50 0 in-vitro BDAAHM CCOC(=O)c1sc2[n-]nnc(=O)c2c1C ZINC000003888574 170310786 /nfs/dbraw/zinc/31/07/86/170310786.db2.gz HSBFDKNBQHHPJB-UHFFFAOYSA-N -1 3 239.256 1.277 50 0 BDAAHM CC[C@@]1(c2ccc(C)c(C)c2)NC(=O)[N-]C1=O ZINC000041583530 171216175 /nfs/dbraw/zinc/21/61/75/171216175.db2.gz FZZSAIQUACKCQN-ZDUSSCGKSA-N -1 3 232.283 1.748 50 0 BDAAHM CC[C@H](C)[N-]S(=O)(=O)c1cccnc1Cl ZINC000035186117 171344953 /nfs/dbraw/zinc/34/49/53/171344953.db2.gz UJMUOTUVRCPNJA-ZETCQYMHSA-N -1 3 248.735 1.812 50 0 BDAAHM CCCCS(=O)(=O)[N-]c1ccc(C)cn1 ZINC000005868087 412343803 /nfs/dbraw/zinc/34/38/03/412343803.db2.gz MLDFUQFETWBRAL-UHFFFAOYSA-N -1 3 228.317 1.932 50 0 BDAAHM CN1CCC[C@H]1c1cccc(CCC(=O)[O-])n1 ZINC000072344505 173059730 /nfs/dbraw/zinc/05/97/30/173059730.db2.gz KVSZKDGWGLUHGU-LBPRGKRZSA-N -1 3 234.299 1.866 50 0 BDAAHM COc1cc2c(C)cc(=O)oc2cc1[O-] ZINC000001868546 175018577 /nfs/dbraw/zinc/01/85/77/175018577.db2.gz QCYBWCHUJBLPBM-UHFFFAOYSA-N -1 3 206.197 1.816 50 0 BDAAHM COc1ccc(-n2cnc3c2nc[n-]c3=O)cc1 ZINC000018217768 175044767 /nfs/dbraw/zinc/04/47/67/175044767.db2.gz XEXCKNIENQDFRI-UHFFFAOYSA-N -1 3 242.238 1.117 50 0 BDAAHM COc1ccc(Nc2nc([O-])cs2)cc1 ZINC000012399155 175149841 /nfs/dbraw/zinc/14/98/41/175149841.db2.gz CADDZOBCSQHROY-UHFFFAOYSA-N -1 3 222.269 1.737 50 0 BDAAHM COc1ccc2c(c1)nc(Cl)[n-]c2=O ZINC000085210352 175205466 /nfs/dbraw/zinc/20/54/66/175205466.db2.gz GWKYECPVPJPSHI-UHFFFAOYSA-N -1 3 210.620 1.997 50 0 BDAAHM COc1ccc2nc(Cl)[n-]c(=O)c2c1 ZINC000085210584 175229263 /nfs/dbraw/zinc/22/92/63/175229263.db2.gz RZBPTLOVZCUBRS-UHFFFAOYSA-N -1 3 210.620 1.997 50 0 BDAAHM COc1ccccc1CN1CCC(C(=O)[O-])CC1 ZINC000003747649 175326361 /nfs/dbraw/zinc/32/63/61/175326361.db2.gz BDZUSIVZPLCWTJ-UHFFFAOYSA-N -1 3 249.310 1.992 50 0 BDAAHM COc1ccccc1[C@@](C)(C(=O)[O-])N(C)C ZINC000037357843 175349986 /nfs/dbraw/zinc/34/99/86/175349986.db2.gz OMGMQVNXJPEXHS-LBPRGKRZSA-N -1 3 223.272 1.557 50 0 BDAAHM C[C@H]1CCC[C@H]1NC(=O)c1ccc2n[n-]nc2c1 ZINC000084691768 177141843 /nfs/dbraw/zinc/14/18/43/177141843.db2.gz SFBXJNAMANYWNR-WCBMZHEXSA-N -1 3 244.298 1.876 50 0 BDAAHM Cc1cc(NC(=O)c2cc(=O)[n-]cn2)sn1 ZINC000225524715 178149886 /nfs/dbraw/zinc/14/98/86/178149886.db2.gz RSACUMOBDHETSC-UHFFFAOYSA-N -1 3 236.256 1.199 50 0 BDAAHM CC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)C(C)C)N1 ZINC000000108345 342674562 /nfs/dbraw/zinc/67/45/62/342674562.db2.gz OAYOZAPGZYQDSW-MRVPVSSYSA-N -1 3 238.209 1.502 50 0 BDAAHM O=C([O-])[C@@H]1CCCN(Cc2ccccn2)C1 ZINC000001503175 342701646 /nfs/dbraw/zinc/70/16/46/342701646.db2.gz WCGWEYKEDPTXOM-SNVBAGLBSA-N -1 3 220.272 1.378 50 0 BDAAHM O=C1[N-]C(=O)[C@@](c2ccccc2)(C2CC2)N1 ZINC000001646603 342707097 /nfs/dbraw/zinc/70/70/97/342707097.db2.gz YNUMJKGENBAOAZ-GFCCVEGCSA-N -1 3 216.240 1.131 50 0 BDAAHM O=Cc1cc([O-])cc(Br)c1 ZINC000083428717 398281564 /nfs/dbraw/zinc/28/15/64/398281564.db2.gz XVFGERBEZKEGSS-UHFFFAOYSA-N -1 3 201.019 1.967 50 0 BDAAHM Cn1cc(Cl)c(C2=NNC([S-])S2)n1 ZINC000004394808 342747491 /nfs/dbraw/zinc/74/74/91/342747491.db2.gz DDJCOPPVEFHYLM-RXMQYKEDSA-N -1 3 234.737 1.198 50 0 BDAAHM Fc1ccc(Br)c(-c2nnn[n-]2)c1 ZINC000002523093 342722466 /nfs/dbraw/zinc/72/24/66/342722466.db2.gz VPZYFHKSBYJOFN-UHFFFAOYSA-N -1 3 243.039 1.768 50 0 BDAAHM Fc1ccc(Br)c(-c2nn[n-]n2)c1 ZINC000002523093 342722467 /nfs/dbraw/zinc/72/24/67/342722467.db2.gz VPZYFHKSBYJOFN-UHFFFAOYSA-N -1 3 243.039 1.768 50 0 BDAAHM O=C1[N-]C(=O)[C@@]2(CCCc3sccc32)N1 ZINC000002635391 342726318 /nfs/dbraw/zinc/72/63/18/342726318.db2.gz CWFRYKWJIHQOFY-JTQLQIEISA-N -1 3 222.269 1.119 50 0 BDAAHM O=C([O-])[C@@H]1CCCCN1Cc1ccccn1 ZINC000008699121 342802275 /nfs/dbraw/zinc/80/22/75/342802275.db2.gz IAFCDOYHRSJFAY-NSHDSACASA-N -1 3 220.272 1.521 50 0 BDAAHM Nc1cc(=O)[n-]c(Nc2ccc(Cl)cc2)n1 ZINC000017173487 342921702 /nfs/dbraw/zinc/92/17/02/342921702.db2.gz XEDPAAILTLUQFX-UHFFFAOYSA-N -1 3 236.662 1.749 50 0 BDAAHM COc1c[n-]c(C(=O)Nc2ccncc2)cc1=O ZINC000061721777 398343815 /nfs/dbraw/zinc/34/38/15/398343815.db2.gz JSOOZLMGNXFTEU-UHFFFAOYSA-N -1 3 245.238 1.031 50 0 BDAAHM S=c1[n-]c(N2CCOCC2)nc2ccccc21 ZINC000012981361 343068307 /nfs/dbraw/zinc/06/83/07/343068307.db2.gz XNQJGPMRUXAXNM-UHFFFAOYSA-N -1 3 247.323 1.755 50 0 BDAAHM Cn1nc2c3cccc(F)c3[n-]cc-2c1=O ZINC000026507545 343106168 /nfs/dbraw/zinc/10/61/68/343106168.db2.gz YKXBZHXCBLLSEM-UHFFFAOYSA-N -1 3 217.203 1.554 50 0 BDAAHM CO[N-]C(=O)Cc1coc2cc(OC)ccc12 ZINC000025821488 343096185 /nfs/dbraw/zinc/09/61/85/343096185.db2.gz YELIMCDLOCOHTG-UHFFFAOYSA-N -1 3 235.239 1.662 50 0 BDAAHM O=C([O-])[C@@H](NCc1ccccc1)c1cccnc1 ZINC000037952428 343362791 /nfs/dbraw/zinc/36/27/91/343362791.db2.gz MMEJWQXNQYGPFT-ZDUSSCGKSA-N -1 3 242.278 1.997 50 0 biogenic BDAAHM O=C(Cc1ccc([O-])c(F)c1)NC1CCC1 ZINC000334724689 343903424 /nfs/dbraw/zinc/90/34/24/343903424.db2.gz LGAKWSAMJVWHPX-UHFFFAOYSA-N -1 3 223.247 1.743 50 0 BDAAHM CC(C)COc1ccc([C@H]2NC(=O)[N-]C2=O)cc1 ZINC000000050930 344100351 /nfs/dbraw/zinc/10/03/51/344100351.db2.gz UMLAJAIAPYSCJR-LLVKDONJSA-N -1 3 248.282 1.602 50 0 biogenic BDAAHM CC(C)C[N-]S(=O)(=O)c1ccccc1F ZINC000000074631 344237633 /nfs/dbraw/zinc/23/76/33/344237633.db2.gz FFXLHMIELNRURA-UHFFFAOYSA-N -1 3 231.292 1.760 50 0 BDAAHM [O-]C1=C[C@](O)(C(F)F)Oc2ccccc21 ZINC000000244017 344658816 /nfs/dbraw/zinc/65/88/16/344658816.db2.gz MTHGKJSWNOMJTJ-SNVBAGLBSA-N -1 3 214.167 1.606 50 0 BDAAHM C[C@]1(Cc2nnn[n-]2)CC1(Cl)Cl ZINC000408502835 345392412 /nfs/dbraw/zinc/39/24/12/345392412.db2.gz ULKZGNMUARNKJX-YFKPBYRVSA-N -1 3 207.064 1.326 50 0 BDAAHM C[C@]1(Cc2nn[n-]n2)CC1(Cl)Cl ZINC000408502835 345392416 /nfs/dbraw/zinc/39/24/16/345392416.db2.gz ULKZGNMUARNKJX-YFKPBYRVSA-N -1 3 207.064 1.326 50 0 BDAAHM CCOc1ccc(Nc2cnnc(=O)[n-]2)cc1 ZINC000005183618 345816313 /nfs/dbraw/zinc/81/63/13/345816313.db2.gz SQJXRYMQHLVGFP-UHFFFAOYSA-N -1 3 232.243 1.307 50 0 BDAAHM O=C(Nc1cc(F)ccc1[O-])[C@@H]1CCOC1 ZINC000174887518 345896902 /nfs/dbraw/zinc/89/69/02/345896902.db2.gz HTVJYMFJEPOVSO-SSDOTTSWSA-N -1 3 225.219 1.506 50 0 BDAAHM C[C@@H]1CC[C@](N)(C(=O)[O-])c2ccccc21 ZINC000167450588 346248568 /nfs/dbraw/zinc/24/85/68/346248568.db2.gz PWLGGVXIERHNOG-PRHODGIISA-N -1 3 205.257 1.823 50 0 BDAAHM CSc1cccc(-c2c[nH]c(=O)[n-]c2=O)c1 ZINC000000481018 346417319 /nfs/dbraw/zinc/41/73/19/346417319.db2.gz DPJOSTLBSOYMQR-UHFFFAOYSA-N -1 3 234.280 1.452 50 0 BDAAHM Cc1nc2c3ccccc3oc2c(=O)[n-]1 ZINC000018142887 180072962 /nfs/dbraw/zinc/07/29/62/180072962.db2.gz ZWANSHDGQGBAEW-UHFFFAOYSA-N -1 3 200.197 1.978 50 0 BDAAHM Cc1ncc(C(=O)Nc2ncccc2[O-])c(C)n1 ZINC000097371186 180135232 /nfs/dbraw/zinc/13/52/32/180135232.db2.gz UQRHUNFSLPEZOW-UHFFFAOYSA-N -1 3 244.254 1.446 50 0 BDAAHM Cc1nccc2c1[C@@]([O-])(C(F)(F)F)N=CN2 ZINC000036559052 180209204 /nfs/dbraw/zinc/20/92/04/180209204.db2.gz KBLATZAIDDVEMT-MRVPVSSYSA-N -1 3 231.177 1.360 50 0 BDAAHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=O ZINC000100142516 180330413 /nfs/dbraw/zinc/33/04/13/180330413.db2.gz CAABWYILLVOLJI-UHFFFAOYSA-N -1 3 202.213 1.699 50 0 BDAAHM C[C@]1(C(=O)NCc2ncccc2[O-])C[C@@H]1F ZINC000335145882 352390830 /nfs/dbraw/zinc/39/08/30/352390830.db2.gz HMDYQAVNHZSTFI-ONGXEEELSA-N -1 3 224.235 1.152 50 0 BDAAHM NC1(c2nc(C3CC3)cc(=O)[n-]2)CCCC1 ZINC000071009226 181334848 /nfs/dbraw/zinc/33/48/48/181334848.db2.gz NKTKWVKXIBJLTB-UHFFFAOYSA-N -1 3 219.288 1.375 50 0 BDAAHM Nc1cc(=O)n(Cc2cccc3ccccc32)[n-]1 ZINC000019891221 181339346 /nfs/dbraw/zinc/33/93/46/181339346.db2.gz DBYDZADEAMAUNV-UHFFFAOYSA-N -1 3 239.278 1.844 50 0 BDAAHM O=C(CCc1cccs1)[N-]C1=NCCS1 ZINC000007717463 364120833 /nfs/dbraw/zinc/12/08/33/364120833.db2.gz MCXHVSRNAMHOKS-UHFFFAOYSA-N -1 3 240.353 1.900 50 0 BDAAHM Cc1ccc(NC(=O)c2cc(=O)[n-]cn2)nc1 ZINC000252537288 541442642 /nfs/dbraw/zinc/44/26/42/541442642.db2.gz KXEGIXLNFRYSLU-UHFFFAOYSA-N -1 3 230.227 1.138 50 0 BDAAHM CN1CC[C@@H](C(=O)[O-])[C@H](Oc2ccccc2)C1 ZINC000075172475 370099573 /nfs/dbraw/zinc/09/95/73/370099573.db2.gz YSTBVGXHJYLGNH-VXGBXAGGSA-N -1 3 235.283 1.470 50 0 BDAAHM O=C([N-]C1=NCCS1)[C@H]1C[C@@H]2CC[C@H]1C2 ZINC000001001286 182093096 /nfs/dbraw/zinc/09/30/96/182093096.db2.gz HTYLXNMMALQHHI-VGMNWLOBSA-N -1 3 224.329 1.642 50 0 BDAAHM O=C([N-]C1=NCCS1)NC1CCCCC1 ZINC000002736555 182093772 /nfs/dbraw/zinc/09/37/72/182093772.db2.gz OQKVNBWXJIUCLS-UHFFFAOYSA-N -1 3 227.333 1.721 50 0 BDAAHM O=C(NCC1CCCCC1)c1c[n-]nn1 ZINC000088330187 182146128 /nfs/dbraw/zinc/14/61/28/182146128.db2.gz YIJBQFDPADUPEP-UHFFFAOYSA-N -1 3 208.265 1.115 50 0 BDAAHM O=C(NCC1CCCCC1)c1cnn[n-]1 ZINC000088330187 182146133 /nfs/dbraw/zinc/14/61/33/182146133.db2.gz YIJBQFDPADUPEP-UHFFFAOYSA-N -1 3 208.265 1.115 50 0 BDAAHM O=C(NCC1CCCCC1)c1cn[n-]n1 ZINC000088330187 182146135 /nfs/dbraw/zinc/14/61/35/182146135.db2.gz YIJBQFDPADUPEP-UHFFFAOYSA-N -1 3 208.265 1.115 50 0 BDAAHM O=C(N[C@H]1CCN(C2CC2)C1)c1ccccc1[O-] ZINC000044679239 182335003 /nfs/dbraw/zinc/33/50/03/182335003.db2.gz SQRBRQZQCMXFQG-JTQLQIEISA-N -1 3 246.310 1.359 50 0 BDAAHM O=C(Nc1cc(F)ccc1[O-])C1(O)CCC1 ZINC000185622539 182350203 /nfs/dbraw/zinc/35/02/03/182350203.db2.gz JJZMNNPKQGVBRS-UHFFFAOYSA-N -1 3 225.219 1.385 50 0 BDAAHM O=C([O-])C1CCN(Cc2ccoc2)CC1 ZINC000016124615 182428625 /nfs/dbraw/zinc/42/86/25/182428625.db2.gz ORNBBSBTHUIZQK-UHFFFAOYSA-N -1 3 209.245 1.576 50 0 BDAAHM O=C(OC[C@@H]1CCCO1)c1ccc([O-])cc1 ZINC000012137851 182603735 /nfs/dbraw/zinc/60/37/35/182603735.db2.gz KEGKIHXGXDHBEL-NSHDSACASA-N -1 3 222.240 1.728 50 0 BDAAHM O=c1ccnc(COc2ccccc2)[n-]1 ZINC000054436287 183004621 /nfs/dbraw/zinc/00/46/21/183004621.db2.gz GDWMQXUGSDAVMD-UHFFFAOYSA-N -1 3 202.213 1.349 50 0 BDAAHM O=c1nncc(Nc2ccc(F)c(Cl)c2)[n-]1 ZINC000011991002 183010741 /nfs/dbraw/zinc/01/07/41/183010741.db2.gz ICUDKEWKJHPGOQ-UHFFFAOYSA-N -1 3 240.625 1.701 50 0 BDAAHM FC(F)(F)c1ccccc1-c1nnn[n-]1 ZINC000000089780 383824647 /nfs/dbraw/zinc/82/46/47/383824647.db2.gz TXJPDNSMRRSOGY-UHFFFAOYSA-N -1 3 214.150 1.886 50 0 BDAAHM FC(F)(F)c1ccccc1-c1nn[n-]n1 ZINC000000089780 383824652 /nfs/dbraw/zinc/82/46/52/383824652.db2.gz TXJPDNSMRRSOGY-UHFFFAOYSA-N -1 3 214.150 1.886 50 0 BDAAHM [O-]/N=c1/c2cccc3cccc(c23)/c1=N/O ZINC000100004826 383859184 /nfs/dbraw/zinc/85/91/84/383859184.db2.gz ZBHVKJFVTXXTEQ-XSYHWHKQSA-N -1 3 212.208 1.448 50 0 BDAAHM CCCCCSc1c[nH]c(=O)[n-]c1=O ZINC000071774014 384000245 /nfs/dbraw/zinc/00/02/45/384000245.db2.gz RAPYAIXIIWONHL-UHFFFAOYSA-N -1 3 214.290 1.346 50 0 BDAAHM COC(=O)c1ccc([O-])c([C@H](O)C2CC2)c1 ZINC000067802446 383949394 /nfs/dbraw/zinc/94/93/94/383949394.db2.gz IHLQHDRYAKIQBH-LLVKDONJSA-N -1 3 222.240 1.622 50 0 BDAAHM CCCc1cc(=O)[n-]c(C2(N)CCCCC2)n1 ZINC000068577006 384000540 /nfs/dbraw/zinc/00/05/40/384000540.db2.gz DICBKEDAHWGKNX-UHFFFAOYSA-N -1 3 235.331 1.841 50 0 BDAAHM C[N-]S(=O)(=O)c1ccc(Cl)cc1Cl ZINC000003321979 384006332 /nfs/dbraw/zinc/00/63/32/384006332.db2.gz NEJJNIZSIHRFDA-UHFFFAOYSA-N -1 3 240.111 1.902 50 0 BDAAHM O=C([O-])C1=CCN(Cc2ccccc2)C1 ZINC000004203257 384044098 /nfs/dbraw/zinc/04/40/98/384044098.db2.gz ZGFXSXUDGMWSIG-UHFFFAOYSA-N -1 3 203.241 1.513 50 0 BDAAHM Cc1ccc([C@@]2(C)NC(=O)[N-]C2=O)cc1 ZINC000004159347 384042161 /nfs/dbraw/zinc/04/21/61/384042161.db2.gz RTMDEHNRMKFSML-LLVKDONJSA-N -1 3 204.229 1.050 50 0 BDAAHM COC(=O)c1cc(Cl)c(NC(C)=O)cc1[O-] ZINC000039603316 384117086 /nfs/dbraw/zinc/11/70/86/384117086.db2.gz LNWKABRRGNSRPQ-UHFFFAOYSA-N -1 3 243.646 1.791 50 0 BDAAHM CCOC(=O)[C@@H]([N-]C(=O)C(F)F)C1CCCC1 ZINC000408514914 384269869 /nfs/dbraw/zinc/26/98/69/384269869.db2.gz VYCHWDWYCFMVBY-QMMMGPOBSA-N -1 3 249.257 1.490 50 0 BDAAHM O=C([O-])CNCc1ccccc1Br ZINC000012505502 384322452 /nfs/dbraw/zinc/32/24/52/384322452.db2.gz KHUZHEPVJSJMMQ-UHFFFAOYSA-N -1 3 244.088 1.623 50 0 BDAAHM Nc1nc(Cl)c(Br)cc1[O-] ZINC000095643004 384387019 /nfs/dbraw/zinc/38/70/19/384387019.db2.gz CSRJZXCAZGYQGQ-UHFFFAOYSA-N -1 3 223.457 1.785 50 0 BDAAHM Cc1oncc1[N-]C(=O)c1ccncc1F ZINC000097032036 384529147 /nfs/dbraw/zinc/52/91/47/384529147.db2.gz UHKLSUBGAQBYGB-UHFFFAOYSA-N -1 3 221.191 1.769 50 0 BDAAHM COC(=O)[C@@H]1C([O-])=CC(=O)C[C@@H]1c1ccco1 ZINC000100319614 384634212 /nfs/dbraw/zinc/63/42/12/384634212.db2.gz ULMYPZXHFOQNNK-KCJUWKMLSA-N -1 3 236.223 1.084 50 0 BDAAHM COC(=O)[C@@H]1C(=O)C=C([O-])C[C@@H]1c1ccco1 ZINC000100319614 384634216 /nfs/dbraw/zinc/63/42/16/384634216.db2.gz ULMYPZXHFOQNNK-KCJUWKMLSA-N -1 3 236.223 1.084 50 0 BDAAHM Nc1nccnc1C(=O)Nc1ccccc1[O-] ZINC000022279376 385900892 /nfs/dbraw/zinc/90/08/92/385900892.db2.gz MIZMQDBBNXMQCQ-UHFFFAOYSA-N -1 3 230.227 1.017 50 0 BDAAHM CCO[N-]C(=O)Cc1ccc(Cl)cc1 ZINC000012552289 386134973 /nfs/dbraw/zinc/13/49/73/386134973.db2.gz KZYIVTOYLSSCJY-UHFFFAOYSA-N -1 3 213.664 1.950 50 0 BDAAHM COC(=O)/C=C/c1ccc([O-])c(C=O)c1 ZINC000015217490 387518961 /nfs/dbraw/zinc/51/89/61/387518961.db2.gz YZCNMNIEOSATKG-HWKANZROSA-N -1 3 206.197 1.391 50 0 BDAAHM CO[C@@H](C)c1cccc(-c2nc(=O)n(C)[n-]2)c1 ZINC000426594801 387580219 /nfs/dbraw/zinc/58/02/19/387580219.db2.gz ISWLHMANZDATEI-QMMMGPOBSA-N -1 3 233.271 1.483 50 0 BDAAHM C[N-]S(=O)(=O)c1ccc(F)cc1Cl ZINC000037418221 388787292 /nfs/dbraw/zinc/78/72/92/388787292.db2.gz NMYDNUUUTYFWQT-UHFFFAOYSA-N -1 3 223.656 1.387 50 0 BDAAHM O=c1[n-]ncc2cc(Br)cnc21 ZINC000095831403 388787528 /nfs/dbraw/zinc/78/75/28/388787528.db2.gz DFJTZYVLCLRQQB-UHFFFAOYSA-N -1 3 226.033 1.081 50 0 BDAAHM CCOCc1nnc([N-]Cc2ccco2)o1 ZINC000096494357 388821885 /nfs/dbraw/zinc/82/18/85/388821885.db2.gz LRRPBJBTDUICFG-UHFFFAOYSA-N -1 3 223.232 1.811 50 0 BDAAHM Cc1cccc(N2CCN(CC(=O)[O-])CC2)c1 ZINC000008414716 132318895 /nfs/dbraw/zinc/31/88/95/132318895.db2.gz LZRPINZXOKDUBQ-UHFFFAOYSA-N -1 3 234.299 1.202 50 0 BDAAHM Cc1ccccc1N1CCN(CC(=O)[O-])[C@H](C)C1 ZINC000072431962 132397257 /nfs/dbraw/zinc/39/72/57/132397257.db2.gz WUNSLRUWAWYRTA-GFCCVEGCSA-N -1 3 248.326 1.590 50 0 BDAAHM CC(C)COC(=O)c1ccc2c(c1)C(=O)[N-]C2=O ZINC000000244450 167022986 /nfs/dbraw/zinc/02/29/86/167022986.db2.gz OTSIKYBJKNVFNO-UHFFFAOYSA-N -1 3 247.250 1.383 50 0 BDAAHM Cc1[n-][nH]c(=O)c1CCc1ccncc1 ZINC000100706898 168137012 /nfs/dbraw/zinc/13/70/12/168137012.db2.gz AXFHCPJIXRLUCI-JTQLQIEISA-N -1 3 203.245 1.136 50 0 BDAAHM CC1CCN(C(=O)c2ccc3n[n-]nc3c2)CC1 ZINC000016494308 168176600 /nfs/dbraw/zinc/17/66/00/168176600.db2.gz IFUDCOLUIDTROQ-UHFFFAOYSA-N -1 3 244.298 1.830 50 0 BDAAHM CCC(=O)c1ccc(OC(C)=O)cc1[O-] ZINC000001041956 168256163 /nfs/dbraw/zinc/25/61/63/168256163.db2.gz ARNRYDMRKCMJJI-UHFFFAOYSA-N -1 3 208.213 1.910 50 0 BDAAHM CCNC(=O)[C@@H](C)[N-]c1nc2ccccc2o1 ZINC000042337865 170089899 /nfs/dbraw/zinc/08/98/99/170089899.db2.gz UXFRCTGAWDYNKI-MRVPVSSYSA-N -1 3 233.271 1.764 50 0 BDAAHM CC[N-]S(=O)(=O)c1cc(F)cc(F)c1 ZINC000037022151 170137286 /nfs/dbraw/zinc/13/72/86/170137286.db2.gz QBNJYCZXLHIAJW-UHFFFAOYSA-N -1 3 221.228 1.263 50 0 BDAAHM CCOC(=O)C=C([O-])C(F)(F)Cl ZINC000100111814 170192932 /nfs/dbraw/zinc/19/29/32/170192932.db2.gz ILOXLVPMINVBMG-UHFFFAOYSA-N -1 3 200.568 1.340 50 0 BDAAHM CCOC(=O)c1c[n-]n(Cc2ccccc2)c1=O ZINC000170591297 170279199 /nfs/dbraw/zinc/27/91/99/170279199.db2.gz GVIPUBBLQQVAMC-NSHDSACASA-N -1 3 246.266 1.194 50 0 BDAAHM CCOC(=O)c1nnc(-c2ccc(OC)cc2)[n-]1 ZINC000085385641 170305506 /nfs/dbraw/zinc/30/55/06/170305506.db2.gz MKXAPKYEPDRRCT-UHFFFAOYSA-N -1 3 247.254 1.657 50 0 BDAAHM CCOC(=O)c1nc(-c2ccc(OC)cc2)n[n-]1 ZINC000085385641 170305507 /nfs/dbraw/zinc/30/55/07/170305507.db2.gz MKXAPKYEPDRRCT-UHFFFAOYSA-N -1 3 247.254 1.657 50 0 BDAAHM CCOC(=O)c1[n-]nc2c1C(=O)CCC2 ZINC000039604164 170306038 /nfs/dbraw/zinc/30/60/38/170306038.db2.gz OVRGWKICQMIBLC-UHFFFAOYSA-N -1 3 208.217 1.105 50 0 BDAAHM CC[C@@]1(c2ccc(OC)cc2)NC(=O)[N-]C1=O ZINC000006787874 171217121 /nfs/dbraw/zinc/21/71/21/171217121.db2.gz NOABWUKZNDXNSP-LBPRGKRZSA-N -1 3 234.255 1.140 50 0 BDAAHM CC[C@H](C(=O)[O-])N1CCN(C2CCCC2)CC1 ZINC000052062245 171237995 /nfs/dbraw/zinc/23/79/95/171237995.db2.gz PJTKYGBMHJDTPZ-GFCCVEGCSA-N -1 3 240.347 1.410 50 0 BDAAHM CC[C@H](C)[N-]S(=O)(=O)c1c(C)noc1C ZINC000007307898 171344755 /nfs/dbraw/zinc/34/47/55/171344755.db2.gz FWSIBVJIZAHGOB-LURJTMIESA-N -1 3 232.305 1.368 50 0 BDAAHM CNC(=O)c1ccc2c(c1[O-])OC(C)(C)C2 ZINC000098009398 173311491 /nfs/dbraw/zinc/31/14/91/173311491.db2.gz YTRNRWHRNLXNEB-UHFFFAOYSA-N -1 3 221.256 1.465 50 0 BDAAHM COc1n[n-]c(-c2ccc(OC)cc2)n1 ZINC000035689869 175037952 /nfs/dbraw/zinc/03/79/52/175037952.db2.gz KONGESAKHXSFNG-UHFFFAOYSA-N -1 3 205.217 1.489 50 0 BDAAHM COc1ccc(Cl)cc1CNCC(=O)[O-] ZINC000035384802 175120864 /nfs/dbraw/zinc/12/08/64/175120864.db2.gz JJKLNIXZAJJBFI-UHFFFAOYSA-N -1 3 229.663 1.523 50 0 BDAAHM COc1ccc(Cl)cc1[C@@H](N)C(=O)[O-] ZINC000003676829 175122018 /nfs/dbraw/zinc/12/20/18/175122018.db2.gz ZMYFDLMYGUNVQD-MRVPVSSYSA-N -1 3 215.636 1.433 50 0 BDAAHM COc1ccccc1CN1CCC[C@@H](C(=O)[O-])C1 ZINC000003749275 175327397 /nfs/dbraw/zinc/32/73/97/175327397.db2.gz GXEMITCPKBFCCV-GFCCVEGCSA-N -1 3 249.310 1.992 50 0 BDAAHM C[C@@]12CC(=O)N[C@@H]1N=C(c1ccccc1[O-])C2 ZINC000004108649 176549071 /nfs/dbraw/zinc/54/90/71/176549071.db2.gz QUGAYZSPDUEXDT-QWHCGFSZSA-N -1 3 230.267 1.437 50 0 BDAAHM COc1cccc(CN(C)CC(=O)[O-])c1F ZINC000159014831 323172386 /nfs/dbraw/zinc/17/23/86/323172386.db2.gz MBLFRCYDHZESQM-UHFFFAOYSA-N -1 3 227.235 1.351 50 0 BDAAHM CC(C)C[C@H](O)CNC(=O)c1ccccc1[O-] ZINC000084509819 488056126 /nfs/dbraw/zinc/05/61/26/488056126.db2.gz UAOSZWCAHMYVIA-JTQLQIEISA-N -1 3 237.299 1.529 50 0 BDAAHM CC[C@]1(C)[N-]C(=O)[C@@H](C(Cl)(Cl)Cl)O1 ZINC000071773025 642465403 /nfs/dbraw/zinc/46/54/03/642465403.db2.gz LGAGUEXDOQZRKH-UJURSFKZSA-N -1 3 246.521 1.998 50 0 BDAAHM CCCn1c(SC(C)C)n[n-]c1=O ZINC000010438669 346810869 /nfs/dbraw/zinc/81/08/69/346810869.db2.gz FRBQYUUEERVEQU-UHFFFAOYSA-N -1 3 201.295 1.894 50 0 BDAAHM Cc1cc(OCC(=O)Nc2ccccc2[O-])no1 ZINC000009389050 178208777 /nfs/dbraw/zinc/20/87/77/178208777.db2.gz PDRXYMRLHSTLDI-UHFFFAOYSA-N -1 3 248.238 1.706 50 0 BDAAHM Cc1ccc(-n2ncc3nc(=O)[n-]cc32)cc1 ZINC000032616595 178350057 /nfs/dbraw/zinc/35/00/57/178350057.db2.gz PWTCPJBYAYLPNK-UHFFFAOYSA-N -1 3 226.239 1.417 50 0 BDAAHM N[C@@H](C(=O)[O-])c1ccc(Br)cc1 ZINC000000169737 342679002 /nfs/dbraw/zinc/67/90/02/342679002.db2.gz APLQICUORRMFHY-SSDOTTSWSA-N -1 3 230.061 1.534 50 0 BDAAHM Cc1[nH]c(=O)[n-]c(=O)c1Oc1ccccc1 ZINC000000346383 342684460 /nfs/dbraw/zinc/68/44/60/342684460.db2.gz SINKQUKVZMRLGU-UHFFFAOYSA-N -1 3 218.212 1.164 50 0 BDAAHM COC([S-])=NC(=O)C=Cc1ccccc1 ZINC000000070034 342672668 /nfs/dbraw/zinc/67/26/68/342672668.db2.gz VUVQZSPVIJBPQF-BQYQJAHWSA-N -1 3 221.281 1.747 50 0 BDAAHM COC(=S)[N-]C(=O)C=Cc1ccccc1 ZINC000000070034 342672669 /nfs/dbraw/zinc/67/26/69/342672669.db2.gz VUVQZSPVIJBPQF-BQYQJAHWSA-N -1 3 221.281 1.747 50 0 BDAAHM N[C@@H](C(=O)[O-])c1ccc(C(F)(F)F)cc1 ZINC000004204143 342743901 /nfs/dbraw/zinc/74/39/01/342743901.db2.gz FANMQHUKZBBELZ-SSDOTTSWSA-N -1 3 219.162 1.790 50 0 biogenic BDAAHM N[C@H](C(=O)[O-])c1cccc(Cl)c1F ZINC000002528398 342722936 /nfs/dbraw/zinc/72/29/36/342722936.db2.gz ZIVKCKDAFNYYSS-ZETCQYMHSA-N -1 3 203.600 1.564 50 0 BDAAHM Cc1ccc2c(c1)OC(=O)[C@]2([O-])C(F)(F)F ZINC000002601412 342725901 /nfs/dbraw/zinc/72/59/01/342725901.db2.gz KROQNVWPOMVFIF-VIFPVBQESA-N -1 3 232.157 1.664 50 0 BDAAHM CC(C)(C)OC(=O)N=c1[n-]c(CO)cs1 ZINC000008698498 342802263 /nfs/dbraw/zinc/80/22/63/342802263.db2.gz OWLBQQTUOQLZST-UHFFFAOYSA-N -1 3 230.289 1.982 50 0 BDAAHM O=C([O-])c1cccc(-c2nc3c([nH]2)CNCC3)c1 ZINC000253495634 398287981 /nfs/dbraw/zinc/28/79/81/398287981.db2.gz LQOLPQBGPIVKSJ-UHFFFAOYSA-N -1 3 243.266 1.421 50 0 BDAAHM N[C@]1(C(=O)[O-])CCCCc2ccccc21 ZINC000012955553 342861908 /nfs/dbraw/zinc/86/19/08/342861908.db2.gz OHTWNHRAUQJEQT-GFCCVEGCSA-N -1 3 205.257 1.652 50 0 biogenic BDAAHM CCc1ccc(C(=O)[N-]c2nncs2)o1 ZINC000032824717 342878587 /nfs/dbraw/zinc/87/85/87/342878587.db2.gz DBYSQLYIRQFLEE-UHFFFAOYSA-N -1 3 223.257 1.946 50 0 BDAAHM CSCc1cc(=O)[n-]c(-c2cccnc2)n1 ZINC000013396620 342866830 /nfs/dbraw/zinc/86/68/30/342866830.db2.gz ZFHYHQZFXPSTER-UHFFFAOYSA-N -1 3 233.296 1.695 50 0 BDAAHM O=c1cc(CSCc2ccccc2)[nH]c(=O)[n-]1 ZINC000020031278 342966772 /nfs/dbraw/zinc/96/67/72/342966772.db2.gz QNFIDULTCCXLRL-UHFFFAOYSA-N -1 3 248.307 1.497 50 0 BDAAHM Cc1ccoc1C(=O)[N-]c1nncs1 ZINC000021215121 343007382 /nfs/dbraw/zinc/00/73/82/343007382.db2.gz YJTAQKOQFAIZGN-UHFFFAOYSA-N -1 3 209.230 1.692 50 0 BDAAHM Cc1ccc2ncc(C(=O)[O-])c(N)c2c1 ZINC000026507421 343105973 /nfs/dbraw/zinc/10/59/73/343105973.db2.gz YALLSKGHTVYOOB-UHFFFAOYSA-N -1 3 202.213 1.824 50 0 BDAAHM N[C@@H](C(=O)[O-])c1ccc(Cl)c(F)c1 ZINC000033929792 343262950 /nfs/dbraw/zinc/26/29/50/343262950.db2.gz BPNNVLOEKGJJJI-SSDOTTSWSA-N -1 3 203.600 1.564 50 0 biogenic BDAAHM O=C([O-])c1nccn1CNc1ccncc1 ZINC000001513146 346210521 /nfs/dbraw/zinc/21/05/21/346210521.db2.gz SADUCWBUFSLEST-UHFFFAOYSA-N -1 3 218.216 1.046 50 0 BDAAHM Fc1ccc(Cc2nnn[n-]2)c(Cl)c1 ZINC000006821913 346286981 /nfs/dbraw/zinc/28/69/81/346286981.db2.gz CZZMURNPFYXWPX-UHFFFAOYSA-N -1 3 212.615 1.583 50 0 BDAAHM Fc1ccc(Cc2nn[n-]n2)c(Cl)c1 ZINC000006821913 346286983 /nfs/dbraw/zinc/28/69/83/346286983.db2.gz CZZMURNPFYXWPX-UHFFFAOYSA-N -1 3 212.615 1.583 50 0 BDAAHM O=C(Nc1ccc([O-])cc1F)c1ccon1 ZINC000082879332 348917919 /nfs/dbraw/zinc/91/79/19/348917919.db2.gz NKWCAPQSZRJLNO-UHFFFAOYSA-N -1 3 222.175 1.772 50 0 BDAAHM COc1ccc2nc(-c3nnn[n-]3)ccc2c1 ZINC000095192079 350656571 /nfs/dbraw/zinc/65/65/71/350656571.db2.gz HBVZPYSCVYHRAD-UHFFFAOYSA-N -1 3 227.227 1.424 50 0 BDAAHM C[C@H](CC(=O)[N-]C1=NCCS1)n1ccnc1 ZINC000005827665 351187884 /nfs/dbraw/zinc/18/78/84/351187884.db2.gz AVIKIEMJKSYEIP-MRVPVSSYSA-N -1 3 238.316 1.053 50 0 BDAAHM C[C@@H](CC(=O)[N-]C1=NCCS1)n1ccnc1 ZINC000012546415 352082365 /nfs/dbraw/zinc/08/23/65/352082365.db2.gz AVIKIEMJKSYEIP-QMMMGPOBSA-N -1 3 238.316 1.053 50 0 BDAAHM O=C(Cc1ccc([O-])c(F)c1)N1CCCO1 ZINC000334576969 352350984 /nfs/dbraw/zinc/35/09/84/352350984.db2.gz BLYCBWFBVJRSNI-UHFFFAOYSA-N -1 3 225.219 1.238 50 0 BDAAHM CC(C)COc1ccc([C@@H]2NC(=O)[N-]C2=O)cc1 ZINC000000050929 188272518 /nfs/dbraw/zinc/27/25/18/188272518.db2.gz UMLAJAIAPYSCJR-NSHDSACASA-N -1 3 248.282 1.602 50 0 biogenic BDAAHM CC(C)C[N-]S(=O)(=O)c1cc(F)cc(F)c1 ZINC000010491482 188338511 /nfs/dbraw/zinc/33/85/11/188338511.db2.gz OIGAWJPDLBTEQX-UHFFFAOYSA-N -1 3 249.282 1.899 50 0 BDAAHM Cc1n[nH]cc1CN(C)C(=O)c1cncc([O-])c1 ZINC000584900633 369047188 /nfs/dbraw/zinc/04/71/88/369047188.db2.gz FOZUIZYYQUSGCY-UHFFFAOYSA-N -1 3 246.270 1.091 50 0 BDAAHM O=C(COC(=O)c1ccc([O-])cc1)N1CCCC1 ZINC000003254914 371931124 /nfs/dbraw/zinc/93/11/24/371931124.db2.gz ACUCWLDPXAMPJF-UHFFFAOYSA-N -1 3 249.266 1.171 50 0 BDAAHM O=c1[n-]nc(SC[C@H]2CCCO2)n1C1CC1 ZINC000008504476 372742240 /nfs/dbraw/zinc/74/22/40/372742240.db2.gz YESJEVCENALOHW-MRVPVSSYSA-N -1 3 241.316 1.177 50 0 BDAAHM O=C(Cc1cccs1)[N-]C1=NCCS1 ZINC000004777394 182050969 /nfs/dbraw/zinc/05/09/69/182050969.db2.gz XZWQQOGSKHJDMU-UHFFFAOYSA-N -1 3 226.326 1.510 50 0 BDAAHM COc1cc2oc(C)c([O-])c2c(OC)c1 ZINC000068875107 373081284 /nfs/dbraw/zinc/08/12/84/373081284.db2.gz VDNLNDBCMUMAPQ-LURJTMIESA-N -1 3 208.213 1.667 50 0 BDAAHM O=c1[nH]nc2[n-]c3c(cc1-2)C(=O)CCC3 ZINC000010339449 374290961 /nfs/dbraw/zinc/29/09/61/374290961.db2.gz JNQSQZNDUCCUEZ-UHFFFAOYSA-N -1 3 203.201 1.183 50 0 BDAAHM O=C(Nc1ccccc1Cl)c1nc[n-]n1 ZINC000005679782 182378973 /nfs/dbraw/zinc/37/89/73/182378973.db2.gz QFUWKVRRYGDANS-UHFFFAOYSA-N -1 3 222.635 1.710 50 0 BDAAHM O=C([N-]c1ccon1)c1n[nH]cc1Cl ZINC000035670724 182390141 /nfs/dbraw/zinc/39/01/41/182390141.db2.gz LRCVSQDOJZXUCG-UHFFFAOYSA-N -1 3 212.596 1.303 50 0 BDAAHM O=C([N-]c1nc[nH]n1)c1cc(Cl)ccc1F ZINC000023141669 182397943 /nfs/dbraw/zinc/39/79/43/182397943.db2.gz IPFHXMFDZDNQQI-UHFFFAOYSA-N -1 3 240.625 1.850 50 0 BDAAHM O=C([O-])CC1(N2CCOCC2)CCCC1 ZINC000068593573 182431334 /nfs/dbraw/zinc/43/13/34/182431334.db2.gz 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Nn1c(=S)[n-]nc1SCc1ccccc1 ZINC000003426878 384008092 /nfs/dbraw/zinc/00/80/92/384008092.db2.gz VPHOMTOFHSOLHW-UHFFFAOYSA-N -1 3 238.341 1.573 50 0 BDAAHM C=CN1CCC(=C([O-])c2ccccc2)C1=O ZINC000006658284 384160494 /nfs/dbraw/zinc/16/04/94/384160494.db2.gz APPVLGVRZVMIEQ-LLVKDONJSA-N -1 3 215.252 1.861 50 0 BDAAHM O=C([O-])CC1CCN(Cc2ccccn2)CC1 ZINC000019685912 384532268 /nfs/dbraw/zinc/53/22/68/384532268.db2.gz VIIRTVWZJSZKJM-UHFFFAOYSA-N -1 3 234.299 1.768 50 0 BDAAHM COC(=O)c1cc(-c2c(C)nn(C)c2C)[n-]n1 ZINC000049538585 384543656 /nfs/dbraw/zinc/54/36/56/384543656.db2.gz AEWVXKWTTFXTGM-UHFFFAOYSA-N -1 3 234.259 1.214 50 0 BDAAHM Cc1ccc(C(=O)Nc2nncs2)c([O-])c1 ZINC000019836573 384545689 /nfs/dbraw/zinc/54/56/89/384545689.db2.gz USBYLSAVZQQSKC-UHFFFAOYSA-N -1 3 235.268 1.804 50 0 BDAAHM C[N-]S(=O)(=O)c1cccc(C)c1F ZINC000273215815 384710624 /nfs/dbraw/zinc/71/06/24/384710624.db2.gz PXJRMCHXJXWNJG-UHFFFAOYSA-N -1 3 203.238 1.042 50 0 BDAAHM Cc1ccoc1C(=O)Nc1ncccc1[O-] ZINC000022264867 384750409 /nfs/dbraw/zinc/75/04/09/384750409.db2.gz PAMXYAVRXQMBJO-UHFFFAOYSA-N -1 3 218.212 1.941 50 0 BDAAHM O=C(Nc1ncccc1[O-])c1ccncc1 ZINC000022263213 384752846 /nfs/dbraw/zinc/75/28/46/384752846.db2.gz TUXYUMZHRJMNQB-UHFFFAOYSA-N -1 3 215.212 1.435 50 0 BDAAHM CC(=O)CC[C@]1(c2ccccc2)NC(=O)[N-]C1=O ZINC000061966036 385008698 /nfs/dbraw/zinc/00/86/98/385008698.db2.gz GEEIXYVHFGQLNB-CYBMUJFWSA-N -1 3 246.266 1.091 50 0 BDAAHM CCc1ccc([C@@H](COC)[N-]S(C)(=O)=O)o1 ZINC000096428297 385165736 /nfs/dbraw/zinc/16/57/36/385165736.db2.gz XGMXSCYVWSXUCL-SECBINFHSA-N -1 3 247.316 1.079 50 0 BDAAHM Cc1n[n-]c(-c2c(C)nc3sccn32)n1 ZINC000065387056 385303210 /nfs/dbraw/zinc/30/32/10/385303210.db2.gz MFBHMPUTMKWDIX-UHFFFAOYSA-N -1 3 219.273 1.798 50 0 BDAAHM O=C(CCc1ccccc1)c1cnn[n-]1 ZINC000087598504 386894846 /nfs/dbraw/zinc/89/48/46/386894846.db2.gz GCACPKWEEGLERZ-UHFFFAOYSA-N -1 3 201.229 1.620 50 0 BDAAHM O=C(CCc1ccccc1)c1c[n-]nn1 ZINC000087598504 386894850 /nfs/dbraw/zinc/89/48/50/386894850.db2.gz GCACPKWEEGLERZ-UHFFFAOYSA-N -1 3 201.229 1.620 50 0 BDAAHM O=C(CCc1ccccc1)c1cn[n-]n1 ZINC000087598504 386894853 /nfs/dbraw/zinc/89/48/53/386894853.db2.gz GCACPKWEEGLERZ-UHFFFAOYSA-N -1 3 201.229 1.620 50 0 BDAAHM Cc1co[n-]c1=NC(=O)c1cncnc1C(C)C ZINC000331214825 386990289 /nfs/dbraw/zinc/99/02/89/386990289.db2.gz CAQYUSWYGJDFKN-UHFFFAOYSA-N -1 3 246.270 1.571 50 0 BDAAHM Cc1ccc([O-])c(CN2CCN(C)CC2(C)C)n1 ZINC000093457238 387191318 /nfs/dbraw/zinc/19/13/18/387191318.db2.gz TZWRLIOLONVHBK-UHFFFAOYSA-N -1 3 249.358 1.622 50 0 BDAAHM Cc1noc(C)c1CN(C)C[C@H](C)C(=O)[O-] ZINC000042705231 388107385 /nfs/dbraw/zinc/10/73/85/388107385.db2.gz VETWXLXRSWUGNF-ZETCQYMHSA-N -1 3 226.276 1.444 50 0 BDAAHM CCc1cc(=O)[n-]c(C2(N)CCCC2)n1 ZINC000070953232 388441942 /nfs/dbraw/zinc/44/19/42/388441942.db2.gz OUJWDAZELOJYTN-UHFFFAOYSA-N -1 3 207.277 1.060 50 0 BDAAHM O=C(CC1CCCC1)[N-]C1=NCCS1 ZINC000048430571 411199003 /nfs/dbraw/zinc/19/90/03/411199003.db2.gz 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CC[C@@]1(c2ccccc2)NC(=O)[N-]C1=O ZINC000011536302 171216690 /nfs/dbraw/zinc/21/66/90/171216690.db2.gz UDTWZFJEMMUFLC-NSHDSACASA-N -1 3 204.229 1.131 50 0 world BDAAHM CCc1ccc([O-])c(C(=O)N2CCC2)c1 ZINC000078650787 171822682 /nfs/dbraw/zinc/82/26/82/171822682.db2.gz RTTCUKDDDFTWAI-UHFFFAOYSA-N -1 3 205.257 1.801 50 0 BDAAHM COc1ccc([C@@H](N)C(=O)[O-])c2ccccc12 ZINC000004204135 175179394 /nfs/dbraw/zinc/17/93/94/175179394.db2.gz GJOJMRIHNOFQBJ-GFCCVEGCSA-N -1 3 231.251 1.933 50 0 BDAAHM COc1ccc2c(c1)O[C@@](O)(C(F)F)C=C2[O-] ZINC000000062765 175213366 /nfs/dbraw/zinc/21/33/66/175213366.db2.gz IOHMZHGQYXEGIE-LLVKDONJSA-N -1 3 244.193 1.614 50 0 BDAAHM COc1cccc(CN[C@H](C)C(=O)[O-])c1OC ZINC000041689365 175266355 /nfs/dbraw/zinc/26/63/55/175266355.db2.gz YBPHGEQUZDRZOQ-MRVPVSSYSA-N -1 3 239.271 1.267 50 0 BDAAHM C[C@@H]1CCCN(C(=O)c2cccc([O-])c2)[C@@H]1CO ZINC000097236831 176095544 /nfs/dbraw/zinc/09/55/44/176095544.db2.gz KUVWOKLGSLETIB-ZWNOBZJWSA-N -1 3 249.310 1.625 50 0 BDAAHM C[C@@H]1O[C@H](C(Cl)(Cl)Cl)[N-]C1=O ZINC000001735923 176483641 /nfs/dbraw/zinc/48/36/41/176483641.db2.gz POJOLBZNOBOLAH-ZAFYKAAXSA-N -1 3 218.467 1.218 50 0 BDAAHM C[N-]S(=O)(=O)c1cc(C)c(F)cc1Cl ZINC000153621564 326104255 /nfs/dbraw/zinc/10/42/55/326104255.db2.gz XHVGZTZJVGBTRC-UHFFFAOYSA-N -1 3 237.683 1.696 50 0 BDAAHM O=c1ccnc(C=Cc2ccc3c(c2)CCO3)[n-]1 ZINC000089800314 636461542 /nfs/dbraw/zinc/46/15/42/636461542.db2.gz DXUCJPVOIXQTMA-DUXPYHPUSA-N -1 3 240.262 1.875 50 0 BDAAHM Cc1cc([N-]C(=O)c2cc(C)on2)on1 ZINC000013597048 178150218 /nfs/dbraw/zinc/15/02/18/178150218.db2.gz WWVFNOIHCBWUDP-UHFFFAOYSA-N -1 3 207.189 1.532 50 0 BDAAHM Cc1cc(NC(=O)c2cc([O-])cc(O)c2)nn1C ZINC000170600870 178150234 /nfs/dbraw/zinc/15/02/34/178150234.db2.gz GVNPFVMKOBXGOT-UHFFFAOYSA-N -1 3 247.254 1.392 50 0 BDAAHM Cc1cc([N-]C(=O)c2snnc2C)no1 ZINC000011914111 178153230 /nfs/dbraw/zinc/15/32/30/178153230.db2.gz RCLLHURRULICHK-UHFFFAOYSA-N -1 3 224.245 1.395 50 0 BDAAHM Cc1ccc2o/c(=N\[O-])c(C(N)=O)cc2c1 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/nfs/dbraw/zinc/71/93/78/342719378.db2.gz UNIDAFCQFPGYJJ-ZETCQYMHSA-N -1 3 201.609 1.130 50 0 in-vitro BDAAHM O=C([O-])c1ccc(CN2CCCCC2)o1 ZINC000002495166 342721320 /nfs/dbraw/zinc/72/13/20/342721320.db2.gz FOMTWLBLESUJEU-UHFFFAOYSA-N -1 3 209.245 1.964 50 0 BDAAHM O=C([O-])c1ccoc1CN1CCCCC1 ZINC000002575541 342725236 /nfs/dbraw/zinc/72/52/36/342725236.db2.gz SOCSDZWHAFKJTN-UHFFFAOYSA-N -1 3 209.245 1.964 50 0 BDAAHM CCCc1ccc([C@]2(C)NC(=O)[N-]C2=O)cc1 ZINC000003440460 342733536 /nfs/dbraw/zinc/73/35/36/342733536.db2.gz IOWQZPBYACJJOQ-ZDUSSCGKSA-N -1 3 232.283 1.694 50 0 BDAAHM CCOc1ccc(C(=O)C[C@@H](N)C(=O)[O-])cc1 ZINC000005196919 342759830 /nfs/dbraw/zinc/75/98/30/342759830.db2.gz QBBNWCTXXOGLFR-SNVBAGLBSA-N -1 3 237.255 1.070 50 0 BDAAHM C[C@@H](CN(C)Cc1ccccc1F)C(=O)[O-] ZINC000042436821 342775697 /nfs/dbraw/zinc/77/56/97/342775697.db2.gz BOPZGJTXDNREDG-VIFPVBQESA-N -1 3 225.263 1.978 50 0 BDAAHM O=c1c(Br)c[n-]c2cccnc12 ZINC000008691914 342801978 /nfs/dbraw/zinc/80/19/78/342801978.db2.gz WFUHSKVVKSKPAI-UHFFFAOYSA-N -1 3 225.045 1.686 50 0 BDAAHM CN(C)[C@H](C(=O)[O-])c1ccc2c(c1)OCO2 ZINC000016873050 342916419 /nfs/dbraw/zinc/91/64/19/342916419.db2.gz OYCPFYDYHYAJGQ-JTQLQIEISA-N -1 3 223.228 1.103 50 0 BDAAHM COC[C@H](C)NC(=O)c1cc(C)ccc1[O-] ZINC000019838190 342959625 /nfs/dbraw/zinc/95/96/25/342959625.db2.gz BYEAPSZPOBDSQL-VIFPVBQESA-N -1 3 223.272 1.465 50 0 BDAAHM Nc1cc(Br)c(F)cc1[O-] ZINC000031176444 343215458 /nfs/dbraw/zinc/21/54/58/343215458.db2.gz MGQHWQPZDBGSTR-UHFFFAOYSA-N -1 3 206.014 1.876 50 0 BDAAHM Cc1ccc2c(c1)C([O-])=C[C@](O)(C(F)F)O2 ZINC000000062540 343268868 /nfs/dbraw/zinc/26/88/68/343268868.db2.gz ZHZJTIIRJIZFDG-LLVKDONJSA-N -1 3 228.194 1.914 50 0 BDAAHM CCC[C@]1(C)SC([N-]C(C)=O)=NN1C(C)=O ZINC000000120553 344553466 /nfs/dbraw/zinc/55/34/66/344553466.db2.gz YIRZCHNIQXDHND-JTQLQIEISA-N -1 3 243.332 1.505 50 0 BDAAHM COC(=O)[C@H](C)OC(=O)c1ccc([O-])cc1 ZINC000000315259 344693095 /nfs/dbraw/zinc/69/30/95/344693095.db2.gz HZNUOUGBKBFZGN-ZETCQYMHSA-N -1 3 224.212 1.111 50 0 BDAAHM O=C(Nc1ccc([O-])cc1F)[C@H]1CCOC1 ZINC000082879330 348917552 /nfs/dbraw/zinc/91/75/52/348917552.db2.gz OFPLWQOKEPGGFL-ZETCQYMHSA-N -1 3 225.219 1.506 50 0 BDAAHM Cc1nc(C2(N)CCCCC2)[n-]c(=O)c1C ZINC000069902627 179923788 /nfs/dbraw/zinc/92/37/88/179923788.db2.gz KQZUVKJFVBPEQM-UHFFFAOYSA-N -1 3 221.304 1.505 50 0 BDAAHM CC1(C)Cc2ccccc2C(NCC(=O)[O-])=N1 ZINC000004008754 188275934 /nfs/dbraw/zinc/27/59/34/188275934.db2.gz RHVLVOXVZFRCAX-UHFFFAOYSA-N -1 3 232.283 1.442 50 0 biogenic BDAAHM CC(=O)Nc1ccc([O-])c(-c2cc[nH]n2)c1 ZINC000026461447 188282791 /nfs/dbraw/zinc/28/27/91/188282791.db2.gz WWLFXWBNKLVQIJ-UHFFFAOYSA-N -1 3 217.228 1.741 50 0 BDAAHM COC(=O)c1nn[n-]c1-c1ccccc1 ZINC000004473516 363373885 /nfs/dbraw/zinc/37/38/85/363373885.db2.gz ADNTYWWZEZOGFS-UHFFFAOYSA-N -1 3 203.201 1.258 50 0 BDAAHM COC(=O)c1[n-]nnc1-c1ccccc1 ZINC000004473516 363373888 /nfs/dbraw/zinc/37/38/88/363373888.db2.gz ADNTYWWZEZOGFS-UHFFFAOYSA-N -1 3 203.201 1.258 50 0 BDAAHM COC(=O)c1n[n-]nc1-c1ccccc1 ZINC000004473516 363373893 /nfs/dbraw/zinc/37/38/93/363373893.db2.gz ADNTYWWZEZOGFS-UHFFFAOYSA-N -1 3 203.201 1.258 50 0 BDAAHM O=C1CSC(=O)N1c1ccccc1[O-] ZINC000001470554 355836458 /nfs/dbraw/zinc/83/64/58/355836458.db2.gz LDTMIRFVJSNTOJ-UHFFFAOYSA-N -1 3 209.226 1.592 50 0 BDAAHM CC(C)C[C@H](N)c1cnc(C(=O)[O-])nc1 ZINC000675069634 538499576 /nfs/dbraw/zinc/49/95/76/538499576.db2.gz JNKMTYQGMHIVEG-QMMMGPOBSA-N -1 3 209.249 1.221 50 0 BDAAHM O=C([O-])CN1CCSc2ccccc2C1 ZINC000089865493 538584751 /nfs/dbraw/zinc/58/47/51/538584751.db2.gz LOBSXELWGHAQBK-UHFFFAOYSA-N -1 3 223.297 1.679 50 0 BDAAHM Cc1ccc(NC(=O)c2cnn[n-]2)cc1F ZINC000048889168 358062073 /nfs/dbraw/zinc/06/20/73/358062073.db2.gz RAUMSTMUQJAXGH-UHFFFAOYSA-N -1 3 220.207 1.505 50 0 BDAAHM Cc1ccc(NC(=O)c2c[n-]nn2)cc1F ZINC000048889168 358062075 /nfs/dbraw/zinc/06/20/75/358062075.db2.gz RAUMSTMUQJAXGH-UHFFFAOYSA-N -1 3 220.207 1.505 50 0 BDAAHM Cc1ccc(NC(=O)c2cn[n-]n2)cc1F ZINC000048889168 358062078 /nfs/dbraw/zinc/06/20/78/358062078.db2.gz RAUMSTMUQJAXGH-UHFFFAOYSA-N -1 3 220.207 1.505 50 0 BDAAHM O=c1[n-]cnc2nc(-c3ccc(O)cc3)cnc12 ZINC000006557423 360087548 /nfs/dbraw/zinc/08/75/48/360087548.db2.gz VFCHWSVXSVXHCO-UHFFFAOYSA-N -1 3 240.222 1.086 50 0 BDAAHM Nc1nc([O-])c(Cc2cccc(Cl)c2)s1 ZINC000001298842 181337796 /nfs/dbraw/zinc/33/77/96/181337796.db2.gz RNOYYYMIUKPDIH-QMMMGPOBSA-N -1 3 240.715 1.839 50 0 BDAAHM COC[C@H](C)[N-]S(=O)(=O)c1cccs1 ZINC000007376887 361590202 /nfs/dbraw/zinc/59/02/02/361590202.db2.gz QBBXIZFDTTYZKO-ZETCQYMHSA-N -1 3 235.330 1.061 50 0 BDAAHM Cc1cc(C(=O)N=c2[n-]oc(C)c2C)ns1 ZINC000580933925 367204944 /nfs/dbraw/zinc/20/49/44/367204944.db2.gz QUWHKIQHKNAFHY-UHFFFAOYSA-N -1 3 237.284 1.731 50 0 BDAAHM CCCCN(CCCC)c1cc(=O)[n-]c(=O)[nH]1 ZINC000002833418 168806606 /nfs/dbraw/zinc/80/66/06/168806606.db2.gz LPLSKJRZGYPXNZ-UHFFFAOYSA-N -1 3 239.319 1.470 50 0 BDAAHM O=C(Cn1ccnc1)Nc1cc(F)ccc1[O-] ZINC000095443647 182071193 /nfs/dbraw/zinc/07/11/93/182071193.db2.gz SRXBWBMLASXBDF-UHFFFAOYSA-N -1 3 235.218 1.367 50 0 BDAAHM O=C([N-]C1=NCCS1)[C@H]1CC=CCC1 ZINC000006879701 182093021 /nfs/dbraw/zinc/09/30/21/182093021.db2.gz HOBOQBWVGHACSJ-QMMMGPOBSA-N -1 3 210.302 1.562 50 0 BDAAHM O=C(Nc1ccc([O-])cc1F)c1cc[nH]n1 ZINC000082879389 182361318 /nfs/dbraw/zinc/36/13/18/182361318.db2.gz GKVNYHVEPGQALD-UHFFFAOYSA-N -1 3 221.191 1.507 50 0 BDAAHM O=C([N-]c1nccs1)c1cnsn1 ZINC000001004310 182401643 /nfs/dbraw/zinc/40/16/43/182401643.db2.gz IAGLZJSCDVYVED-UHFFFAOYSA-N -1 3 212.259 1.247 50 0 BDAAHM O=C1[N-]c2cc(OC(F)(F)F)ccc2C1=O ZINC000020283833 182822978 /nfs/dbraw/zinc/82/29/78/182822978.db2.gz NHPRQRZWXLBANJ-UHFFFAOYSA-N -1 3 231.129 1.720 50 0 BDAAHM [O-]c1ccc(F)c(CN2CCOCC2)c1F ZINC000281131612 183274049 /nfs/dbraw/zinc/27/40/49/183274049.db2.gz YKZHVYHXQQBHJY-UHFFFAOYSA-N -1 3 229.226 1.503 50 0 BDAAHM [O-]c1ccccc1C1=NO[C@@](O)(C(F)F)C1 ZINC000013121718 183301083 /nfs/dbraw/zinc/30/10/83/183301083.db2.gz ZZOQCZPOSYUYQZ-SNVBAGLBSA-N -1 3 229.182 1.470 50 0 BDAAHM [O-]c1ccccc1I ZINC000000409257 183303475 /nfs/dbraw/zinc/30/34/75/183303475.db2.gz KQDJTBPASNJQFQ-UHFFFAOYSA-N -1 3 220.009 1.997 50 0 in-vitro BDAAHM CCN(CC)c1ccc2c(c1)c(=O)[n-][nH]c2=O ZINC000000053635 383820888 /nfs/dbraw/zinc/82/08/88/383820888.db2.gz WNYLSNZNCJLARI-UHFFFAOYSA-N -1 3 233.271 1.063 50 0 BDAAHM C[C@](N)(C(=O)[O-])c1cccc(Br)c1 ZINC000001685196 383923573 /nfs/dbraw/zinc/92/35/73/383923573.db2.gz VLAAMUVAJIERNC-SECBINFHSA-N -1 3 244.088 1.708 50 0 biogenic BDAAHM CN[C@@H](C(=O)[O-])c1ccc(F)cc1F ZINC000037181001 383953746 /nfs/dbraw/zinc/95/37/46/383953746.db2.gz ITTLCXKIZYAWOY-MRVPVSSYSA-N -1 3 201.172 1.310 50 0 biogenic BDAAHM COC(=O)c1c(C)cc(C)c(C(=O)OC)c1[O-] ZINC000039251714 384112628 /nfs/dbraw/zinc/11/26/28/384112628.db2.gz XCNMECHWMKUQTE-UHFFFAOYSA-N -1 3 238.239 1.582 50 0 BDAAHM Cc1noc([N-]C(=O)c2ccccn2)n1 ZINC000042702894 384163819 /nfs/dbraw/zinc/16/38/19/384163819.db2.gz MCQFHXPDNATGKC-UHFFFAOYSA-N -1 3 204.189 1.025 50 0 BDAAHM Cc1ocnc1CNC(=O)c1ccc(O)cc1[O-] ZINC000097079738 384323712 /nfs/dbraw/zinc/32/37/12/384323712.db2.gz CXILNKFHXGAAAY-UHFFFAOYSA-N -1 3 248.238 1.324 50 0 BDAAHM COC(=O)c1c([O-])cc(=O)n2c1CCCCC2 ZINC000015923704 384444930 /nfs/dbraw/zinc/44/49/30/384444930.db2.gz SFHKBRKOHLUOMZ-UHFFFAOYSA-N -1 3 237.255 1.067 50 0 BDAAHM CN(C)CCSc1n[n-]c(=S)s1 ZINC000019897774 384552345 /nfs/dbraw/zinc/55/23/45/384552345.db2.gz FBPSQQAGVARBNR-UHFFFAOYSA-N -1 3 221.376 1.481 50 0 BDAAHM COC(=O)c1[n-]nc2c1cccc2OC ZINC000080630139 384571949 /nfs/dbraw/zinc/57/19/49/384571949.db2.gz QHDUJTCUPWHNPK-UHFFFAOYSA-N -1 3 206.201 1.358 50 0 BDAAHM COC(=O)c1n[n-]c2c1cccc2OC ZINC000080630139 384571959 /nfs/dbraw/zinc/57/19/59/384571959.db2.gz QHDUJTCUPWHNPK-UHFFFAOYSA-N -1 3 206.201 1.358 50 0 BDAAHM O=c1[n-]c(=S)[nH]c2c1CSCC2 ZINC000084122896 384838626 /nfs/dbraw/zinc/83/86/26/384838626.db2.gz YNQQMYJWWOOXQX-UHFFFAOYSA-N -1 3 200.288 1.222 50 0 BDAAHM Cc1ccc(C)c(CNC(=O)c2c[n-]nn2)c1 ZINC000206653362 385186984 /nfs/dbraw/zinc/18/69/84/385186984.db2.gz WGPBVOUKOVAWPZ-UHFFFAOYSA-N -1 3 230.271 1.352 50 0 BDAAHM Cc1ccc(C)c(CNC(=O)c2cnn[n-]2)c1 ZINC000206653362 385186994 /nfs/dbraw/zinc/18/69/94/385186994.db2.gz WGPBVOUKOVAWPZ-UHFFFAOYSA-N -1 3 230.271 1.352 50 0 BDAAHM Cc1ccc(C)c(CNC(=O)c2cn[n-]n2)c1 ZINC000206653362 385187001 /nfs/dbraw/zinc/18/70/01/385187001.db2.gz WGPBVOUKOVAWPZ-UHFFFAOYSA-N -1 3 230.271 1.352 50 0 BDAAHM O=C([O-])C[C@@H](c1cccnc1)N1CCCC1 ZINC000032918879 385193524 /nfs/dbraw/zinc/19/35/24/385193524.db2.gz GQGVQOAGMRMIHU-NSHDSACASA-N -1 3 220.272 1.693 50 0 BDAAHM CC1(C(=O)Nc2cc(F)ccc2[O-])COC1 ZINC000273072217 385336891 /nfs/dbraw/zinc/33/68/91/385336891.db2.gz NPMXNMCWDPFOCJ-UHFFFAOYSA-N -1 3 225.219 1.506 50 0 BDAAHM O=S(=O)([N-]C1CC1)c1ccc(Cl)s1 ZINC000000811985 385934235 /nfs/dbraw/zinc/93/42/35/385934235.db2.gz AUNUOVGOKVIORX-UHFFFAOYSA-N -1 3 237.733 1.842 50 0 BDAAHM CCO[N-]C(=O)Cc1ccccc1Cl ZINC000012552292 386133826 /nfs/dbraw/zinc/13/38/26/386133826.db2.gz RZKYOEAKUODVFQ-UHFFFAOYSA-N -1 3 213.664 1.950 50 0 BDAAHM Nc1cc(Br)ccc1-c1nnn[n-]1 ZINC000095218843 387153914 /nfs/dbraw/zinc/15/39/14/387153914.db2.gz ITEIQHWWPPEPEQ-UHFFFAOYSA-N -1 3 240.064 1.211 50 0 BDAAHM Nc1cc(Br)ccc1-c1nn[n-]n1 ZINC000095218843 387153923 /nfs/dbraw/zinc/15/39/23/387153923.db2.gz ITEIQHWWPPEPEQ-UHFFFAOYSA-N -1 3 240.064 1.211 50 0 BDAAHM COc1cc(C(=O)[N-]c2cc(C)ccn2)on1 ZINC000090706829 387456040 /nfs/dbraw/zinc/45/60/40/387456040.db2.gz AYBXJBYHHKOLRJ-UHFFFAOYSA-N -1 3 233.227 1.639 50 0 BDAAHM N=c1nc2[nH][n-]cc-2c(/C=C/c2ccccc2)n1 ZINC000426399121 387564085 /nfs/dbraw/zinc/56/40/85/387564085.db2.gz YZXBYPJSJYNLAZ-VOTSOKGWSA-N -1 3 237.266 1.887 50 0 BDAAHM CCC(N)(CC)c1nc2c(c(=O)[n-]1)CCCC2 ZINC000071396877 388092030 /nfs/dbraw/zinc/09/20/30/388092030.db2.gz XBIDYXRLZXCADN-UHFFFAOYSA-N -1 3 235.331 1.623 50 0 BDAAHM O=C([N-]c1nncs1)c1ccn(C(F)F)n1 ZINC000002771110 388350668 /nfs/dbraw/zinc/35/06/68/388350668.db2.gz YWBAUBZXHPFONA-UHFFFAOYSA-N -1 3 245.214 1.382 50 0 BDAAHM CC(=O)Nc1ccc(Nc2nc([O-])cs2)cc1 ZINC000016789970 388365604 /nfs/dbraw/zinc/36/56/04/388365604.db2.gz ACXASTAOWLSHEB-UHFFFAOYSA-N -1 3 249.295 1.686 50 0 BDAAHM O=C1[N-]C(=O)[C@H](c2cccc(C(F)(F)F)c2)N1 ZINC000060392905 388682662 /nfs/dbraw/zinc/68/26/62/388682662.db2.gz HSWNRVZIMFXLDK-ZETCQYMHSA-N -1 3 244.172 1.586 50 0 BDAAHM CCC(=O)Nc1nnc(C(F)(F)F)[n-]1 ZINC000006459634 168248590 /nfs/dbraw/zinc/24/85/90/168248590.db2.gz LAZHDXZHWKGETL-UHFFFAOYSA-N -1 3 208.143 1.172 50 0 BDAAHM CCC(=O)Nc1nc(C(F)(F)F)n[n-]1 ZINC000006459634 168248593 /nfs/dbraw/zinc/24/85/93/168248593.db2.gz LAZHDXZHWKGETL-UHFFFAOYSA-N -1 3 208.143 1.172 50 0 BDAAHM [NH3+]C[C@H](CP(=O)([O-])[O-])c1ccc(Cl)cc1 ZINC000025725607 397984521 /nfs/dbraw/zinc/98/45/21/397984521.db2.gz VSGNGLJPOGUDON-MRVPVSSYSA-N -1 3 249.634 1.560 50 0 in-vivo BDAAHM Brc1ccc(Cc2nnn[n-]2)cc1 ZINC000020077653 166098220 /nfs/dbraw/zinc/09/82/20/166098220.db2.gz WGIDQYGUQAPOOX-UHFFFAOYSA-N -1 3 239.076 1.553 50 0 BDAAHM Brc1ccc(Cc2nn[n-]n2)cc1 ZINC000020077653 166098223 /nfs/dbraw/zinc/09/82/23/166098223.db2.gz WGIDQYGUQAPOOX-UHFFFAOYSA-N -1 3 239.076 1.553 50 0 BDAAHM CC(C)NC(=O)COC(=O)c1ccc([O-])cc1 ZINC000003313001 167063549 /nfs/dbraw/zinc/06/35/49/167063549.db2.gz BNNMTJRHMDNXCS-UHFFFAOYSA-N -1 3 237.255 1.074 50 0 BDAAHM CCC(=O)[N-]c1nc(=S)ss1 ZINC000008828920 168196868 /nfs/dbraw/zinc/19/68/68/168196868.db2.gz QVVVHLYMLDLCIF-UHFFFAOYSA-N -1 3 206.317 1.331 50 0 BDAAHM CCOC([O-])=NC(=S)NCc1ccncc1 ZINC000072332469 170240738 /nfs/dbraw/zinc/24/07/38/170240738.db2.gz YACHSTZTUIMXCJ-UHFFFAOYSA-N -1 3 239.300 1.202 50 0 BDAAHM CCOC(=O)[N-]C(=S)NCc1ccncc1 ZINC000072332469 170240740 /nfs/dbraw/zinc/24/07/40/170240740.db2.gz YACHSTZTUIMXCJ-UHFFFAOYSA-N -1 3 239.300 1.202 50 0 BDAAHM CCOC(=O)[C@H](C)c1c(C)[nH]c(=S)[n-]c1=O ZINC000008671265 170270510 /nfs/dbraw/zinc/27/05/10/170270510.db2.gz XJBQOZRPSGZHPV-RXMQYKEDSA-N -1 3 242.300 1.408 50 0 BDAAHM CCOC(=O)c1cn(C2CC2)c(=O)cc1[O-] ZINC000035287372 170300710 /nfs/dbraw/zinc/30/07/10/170300710.db2.gz JTNPJCWCSMZQNA-UHFFFAOYSA-N -1 3 223.228 1.066 50 0 BDAAHM CN1CCN(C(=S)c2ccc([O-])cc2)CC1 ZINC000019842571 173073726 /nfs/dbraw/zinc/07/37/26/173073726.db2.gz ZIZBUFBFBNJQHE-UHFFFAOYSA-N -1 3 236.340 1.315 50 0 BDAAHM CN1CCN(Cc2ccc(C(=O)[O-])cc2)CC1 ZINC000019850671 173088688 /nfs/dbraw/zinc/08/86/88/173088688.db2.gz ZJUXJQSYXBYFFO-UHFFFAOYSA-N -1 3 234.299 1.132 50 0 in-vitro BDAAHM COCCNCc1ccc(C(=O)[O-])cc1 ZINC000010475330 174335506 /nfs/dbraw/zinc/33/55/06/174335506.db2.gz LDBRWBLMHLINQZ-UHFFFAOYSA-N -1 3 209.245 1.121 50 0 BDAAHM COc1cc2c[n-]c(=O)nc2cc1OC ZINC000039274749 175027020 /nfs/dbraw/zinc/02/70/20/175027020.db2.gz WNVSTKZVDCZBIO-UHFFFAOYSA-N -1 3 206.201 1.353 50 0 BDAAHM COc1ccc(C)cc1[C@@]1(C)NC(=O)[N-]C1=O ZINC000022215129 175081179 /nfs/dbraw/zinc/08/11/79/175081179.db2.gz BIAZNOBBVSJKQT-GFCCVEGCSA-N -1 3 234.255 1.058 50 0 BDAAHM COc1ccc(C)cc1[C@]1(C)NC(=O)[N-]C1=O ZINC000022215132 175082657 /nfs/dbraw/zinc/08/26/57/175082657.db2.gz BIAZNOBBVSJKQT-LBPRGKRZSA-N -1 3 234.255 1.058 50 0 BDAAHM COc1ccc(Cl)cc1[C@H](N)C(=O)[O-] ZINC000002582472 175123176 /nfs/dbraw/zinc/12/31/76/175123176.db2.gz ZMYFDLMYGUNVQD-QMMMGPOBSA-N -1 3 215.636 1.433 50 0 BDAAHM COc1ccc2[n-]cc(C(=O)O)c(=O)c2c1 ZINC000000117350 175202038 /nfs/dbraw/zinc/20/20/38/175202038.db2.gz YUXLPEGMXYHPCZ-UHFFFAOYSA-N -1 3 219.196 1.235 50 0 biogenic BDAAHM COc1ccccc1-c1nc(NC(C)=O)n[n-]1 ZINC000013116632 175311180 /nfs/dbraw/zinc/31/11/80/175311180.db2.gz DQTCUSYYXMWFGW-UHFFFAOYSA-N -1 3 232.243 1.439 50 0 BDAAHM C[C@H]1CN(C(=O)c2ccccc2[O-])C[C@H](C)O1 ZINC000019837378 177228247 /nfs/dbraw/zinc/22/82/47/177228247.db2.gz ZFALHOQKXYUTQY-UWVGGRQHSA-N -1 3 235.283 1.642 50 0 BDAAHM C[C@]1(c2ccc3c(c2)CCC3)NC(=O)[N-]C1=O ZINC000003410587 177479647 /nfs/dbraw/zinc/47/96/47/177479647.db2.gz ROSLVZUWIGWQNX-CYBMUJFWSA-N -1 3 230.267 1.230 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ZINC000005729792 175148643 /nfs/dbraw/zinc/14/86/43/175148643.db2.gz QGPWPOUIVQUYRG-UHFFFAOYSA-N -1 3 218.216 1.066 50 0 BDAAHM O=C([O-])COc1ccc(CN2CC=CC2)cc1 ZINC000534655003 323157773 /nfs/dbraw/zinc/15/77/73/323157773.db2.gz XKMFSKJFJSPYLI-UHFFFAOYSA-N -1 3 233.267 1.522 50 0 BDAAHM CC1(C)O[N-]C(=O)N(c2ccccc2)C1=O ZINC000000130669 535003630 /nfs/dbraw/zinc/00/36/30/535003630.db2.gz UMSGSKIGOVSLDB-UHFFFAOYSA-N -1 3 220.228 1.453 50 0 BDAAHM CC(C)(C)NS(=O)(=O)[N-]c1ccccn1 ZINC000000191437 961272695 /nfs/dbraw/zinc/27/26/95/961272695.db2.gz MJNGXQHBPRPQDM-UHFFFAOYSA-N -1 3 229.305 1.126 50 0 BDAAHM Cc1ccc(-c2nnn[n-]2)cc1Br ZINC000090396077 178342312 /nfs/dbraw/zinc/34/23/12/178342312.db2.gz DDTMWVWPEPRPBC-UHFFFAOYSA-N -1 3 239.076 1.938 50 0 BDAAHM Cc1ccc(-c2nn[n-]n2)cc1Br ZINC000090396077 178342313 /nfs/dbraw/zinc/34/23/13/178342313.db2.gz DDTMWVWPEPRPBC-UHFFFAOYSA-N -1 3 239.076 1.938 50 0 BDAAHM CCO[N-]C(=O)c1cc(=O)[nH]c2ccccc21 ZINC000012766239 398270001 /nfs/dbraw/zinc/27/00/01/398270001.db2.gz YUOSQVXLFJVCNT-UHFFFAOYSA-N -1 3 232.239 1.622 50 0 BDAAHM CN(c1nc([O-])cs1)c1ccc(O)cc1 ZINC000000205870 342680122 /nfs/dbraw/zinc/68/01/22/342680122.db2.gz VLRZTUWWTUBKBF-UHFFFAOYSA-N -1 3 222.269 1.458 50 0 BDAAHM Cc1oc(C(=O)[O-])cc1CN1CCCC1 ZINC000000310284 342682772 /nfs/dbraw/zinc/68/27/72/342682772.db2.gz RKRGKIYAEUWAOG-UHFFFAOYSA-N -1 3 209.245 1.882 50 0 BDAAHM COc1ccc(Br)c(C=O)c1[O-] ZINC000000332564 342683596 /nfs/dbraw/zinc/68/35/96/342683596.db2.gz JUPJZUTYDWXZAQ-UHFFFAOYSA-N -1 3 231.045 1.976 50 0 BDAAHM CCOc1ccccc1[N-]S(=O)(=O)CC ZINC000000370609 342685187 /nfs/dbraw/zinc/68/51/87/342685187.db2.gz IIYBTSNLYBHSCR-UHFFFAOYSA-N -1 3 229.301 1.847 50 0 BDAAHM O=C(Nc1ccc(Cl)cc1)N1CCC(=O)[N-]1 ZINC000001395497 342699773 /nfs/dbraw/zinc/69/97/73/342699773.db2.gz HVWGIAVNWBPPMV-UHFFFAOYSA-N -1 3 239.662 1.609 50 0 BDAAHM O=C([O-])[C@H]1CCCN(Cc2cccnc2)C1 ZINC000001503181 342701650 /nfs/dbraw/zinc/70/16/50/342701650.db2.gz DNSNHKSSSLMFSW-NSHDSACASA-N -1 3 220.272 1.378 50 0 BDAAHM Nc1cc(Br)cc(F)c1[O-] ZINC000002243121 342717323 /nfs/dbraw/zinc/71/73/23/342717323.db2.gz BXNQDUMAPNIZAG-UHFFFAOYSA-N -1 3 206.014 1.876 50 0 BDAAHM N[C@@H](C(=O)[O-])c1cccc(C(F)(F)F)c1 ZINC000004204160 342743879 /nfs/dbraw/zinc/74/38/79/342743879.db2.gz SRHNOGZIXICHOU-SSDOTTSWSA-N -1 3 219.162 1.790 50 0 biogenic BDAAHM O=C([O-])[C@H]1CCCN(Cc2ccco2)C1 ZINC000004503343 342748221 /nfs/dbraw/zinc/74/82/21/342748221.db2.gz WFDYISHJAUCVRQ-VIFPVBQESA-N -1 3 209.245 1.576 50 0 BDAAHM O=C1[N-]C(=O)[C@@H](c2ccc(Cl)cc2)N1 ZINC000002890766 342727818 /nfs/dbraw/zinc/72/78/18/342727818.db2.gz VPZYKVWVBSWFFL-SSDOTTSWSA-N -1 3 210.620 1.221 50 0 BDAAHM C[C@@](N)(C(=O)[O-])c1ccc(Br)cc1 ZINC000003677078 342736319 /nfs/dbraw/zinc/73/63/19/342736319.db2.gz LCJMKSWXOYWTFZ-VIFPVBQESA-N -1 3 244.088 1.708 50 0 BDAAHM O=C1[N-]C(=O)[C@@H](c2cccc(Cl)c2)N1 ZINC000004945754 342754971 /nfs/dbraw/zinc/75/49/71/342754971.db2.gz WPJLWWOKUOJTOU-SSDOTTSWSA-N -1 3 210.620 1.221 50 0 BDAAHM COCc1cccc(NC(=O)c2nc[n-]n2)c1 ZINC000004715087 342751039 /nfs/dbraw/zinc/75/10/39/342751039.db2.gz SCBLDOBFKBKLBU-UHFFFAOYSA-N -1 3 232.243 1.203 50 0 BDAAHM O=c1c2cn[n-]c2[nH]c(=S)n1-c1ccccc1 ZINC000006557730 342779328 /nfs/dbraw/zinc/77/93/28/342779328.db2.gz PLUVWHRAFOQZME-UHFFFAOYSA-N -1 3 244.279 1.398 50 0 BDAAHM N[C@@H](C(=O)[O-])c1cccc(Cl)c1F ZINC000006861725 342784993 /nfs/dbraw/zinc/78/49/93/342784993.db2.gz ZIVKCKDAFNYYSS-SSDOTTSWSA-N -1 3 203.600 1.564 50 0 BDAAHM CCS(=O)(=O)[N-]c1ccc(C(=O)OC)cc1 ZINC000008325705 342797863 /nfs/dbraw/zinc/79/78/63/342797863.db2.gz GIXRIPLLJYIGAL-UHFFFAOYSA-N -1 3 243.284 1.235 50 0 BDAAHM O=c1c2cc([O-])ccc2nc2n1CCCCC2 ZINC000008764991 342804613 /nfs/dbraw/zinc/80/46/13/342804613.db2.gz RWHDOCZLCCUVGR-UHFFFAOYSA-N -1 3 230.267 1.829 50 0 biogenic BDAAHM Cc1noc(C)c1S(=O)(=O)[N-]C(C)(C)C ZINC000004968785 398336632 /nfs/dbraw/zinc/33/66/32/398336632.db2.gz VSYAUMYMKQZWAF-UHFFFAOYSA-N -1 3 232.305 1.368 50 0 BDAAHM CC(C)(C)C(=O)Nc1cccc(-c2nnn[n-]2)c1 ZINC000020495797 342987726 /nfs/dbraw/zinc/98/77/26/342987726.db2.gz HLXYQYUGFCQZCU-UHFFFAOYSA-N -1 3 245.286 1.851 50 0 BDAAHM CC(C)(C)C(=O)Nc1cccc(-c2nn[n-]n2)c1 ZINC000020495797 342987728 /nfs/dbraw/zinc/98/77/28/342987728.db2.gz HLXYQYUGFCQZCU-UHFFFAOYSA-N -1 3 245.286 1.851 50 0 BDAAHM O=c1[n-]c(=O)c(Nc2ccc(Cl)cc2)c[nH]1 ZINC000000507521 346936000 /nfs/dbraw/zinc/93/60/00/346936000.db2.gz SROJENLCSGSLED-UHFFFAOYSA-N -1 3 237.646 1.460 50 0 BDAAHM Nc1ccc(Cl)c(-c2cnc(N)[n-]c2=O)c1 ZINC000005248818 346613496 /nfs/dbraw/zinc/61/34/96/346613496.db2.gz FOFIEBFVEUSYDI-UHFFFAOYSA-N -1 3 236.662 1.255 50 0 BDAAHM Cc1cccc([C@H]2NC(=O)[N-]C2=O)c1C ZINC000061569581 179205317 /nfs/dbraw/zinc/20/53/17/179205317.db2.gz WHGQHVIUBPUQLE-SECBINFHSA-N -1 3 204.229 1.184 50 0 BDAAHM Cc1ccccc1-c1nc2c(nc[n-]c2=O)o1 ZINC000012396858 179238234 /nfs/dbraw/zinc/23/82/34/179238234.db2.gz AXXKRLNLYLJZMB-UHFFFAOYSA-N -1 3 227.223 1.887 50 0 BDAAHM Cc1ccccc1CC(=O)[N-]C1=NCCS1 ZINC000006725822 179257904 /nfs/dbraw/zinc/25/79/04/179257904.db2.gz LNYFJJPECSBHGE-UHFFFAOYSA-N -1 3 234.324 1.757 50 0 BDAAHM Cc1ccc([O-])c(-c2ccnc(N)n2)c1 ZINC000015022170 347577166 /nfs/dbraw/zinc/57/71/66/347577166.db2.gz PLBFXGOPDFUSMM-UHFFFAOYSA-N -1 3 201.229 1.740 50 0 BDAAHM COC([O-])=NC(=S)Nc1ccccc1N ZINC000002012773 357336713 /nfs/dbraw/zinc/33/67/13/357336713.db2.gz YTGVAKDRFRGYAM-UHFFFAOYSA-N -1 3 225.273 1.322 50 0 BDAAHM COC(=O)[N-]C(=S)Nc1ccccc1N ZINC000002012773 357336714 /nfs/dbraw/zinc/33/67/14/357336714.db2.gz YTGVAKDRFRGYAM-UHFFFAOYSA-N -1 3 225.273 1.322 50 0 BDAAHM CSc1ccc(CNC(=O)c2c[n-]nn2)cc1 ZINC000048927482 358062223 /nfs/dbraw/zinc/06/22/23/358062223.db2.gz KMJAAHBXKJXUTJ-UHFFFAOYSA-N -1 3 248.311 1.457 50 0 BDAAHM CSc1ccc(CNC(=O)c2cnn[n-]2)cc1 ZINC000048927482 358062228 /nfs/dbraw/zinc/06/22/28/358062228.db2.gz KMJAAHBXKJXUTJ-UHFFFAOYSA-N -1 3 248.311 1.457 50 0 BDAAHM CSc1ccc(CNC(=O)c2cn[n-]n2)cc1 ZINC000048927482 358062231 /nfs/dbraw/zinc/06/22/31/358062231.db2.gz KMJAAHBXKJXUTJ-UHFFFAOYSA-N -1 3 248.311 1.457 50 0 BDAAHM Cc1cc(=O)[nH]c2c1c(=O)[n-]n2C1CCCC1 ZINC000009171196 373522508 /nfs/dbraw/zinc/52/25/08/373522508.db2.gz KQJUSDRCLMHQSE-UHFFFAOYSA-N -1 3 233.271 1.854 50 0 BDAAHM COC(=O)c1n[n-]c2ccc(C)cc2c1=O ZINC000041156643 374117191 /nfs/dbraw/zinc/11/71/91/374117191.db2.gz SWRARLANYBRUCW-UHFFFAOYSA-N -1 3 218.212 1.018 50 0 BDAAHM O=C(Nc1cccnc1)c1ccc2n[n-]nc2c1 ZINC000040489533 182383967 /nfs/dbraw/zinc/38/39/67/182383967.db2.gz DPVWMKGSFCTKTE-UHFFFAOYSA-N -1 3 239.238 1.605 50 0 BDAAHM O=C([N-]c1nc[nH]n1)c1cnc2ccccc2n1 ZINC000063244331 182399400 /nfs/dbraw/zinc/39/94/00/182399400.db2.gz UKRKFUKVPQIXTD-UHFFFAOYSA-N -1 3 240.226 1.000 50 0 BDAAHM [O-]c1csc(Nc2ccc(O)cc2)n1 ZINC000018211753 182770792 /nfs/dbraw/zinc/77/07/92/182770792.db2.gz QCHXTRSZKFRYJX-UHFFFAOYSA-N -1 3 208.242 1.434 50 0 BDAAHM CCOC(OCC)c1cc(=O)[n-]c(C)n1 ZINC000096028578 170317254 /nfs/dbraw/zinc/31/72/54/170317254.db2.gz VAKYENPLILVCRP-UHFFFAOYSA-N -1 3 212.249 1.150 50 0 BDAAHM OCCn1cc([N-]c2nc3ccccc3o2)cn1 ZINC000049322237 183102630 /nfs/dbraw/zinc/10/26/30/183102630.db2.gz DVPYZGANGICMFQ-UHFFFAOYSA-N -1 3 244.254 1.760 50 0 BDAAHM CCCN1CCc2[nH]c(=S)[n-]c(=O)c2C1 ZINC000020131732 169208674 /nfs/dbraw/zinc/20/86/74/169208674.db2.gz VHYQWHQRBZHKRF-UHFFFAOYSA-N -1 3 225.317 1.613 50 0 BDAAHM CCCNc1ccc2c(c1)c(=O)[n-][nH]c2=O ZINC000032578992 169294904 /nfs/dbraw/zinc/29/49/04/169294904.db2.gz PGQOPOZRKLAWGY-UHFFFAOYSA-N -1 3 219.244 1.038 50 0 BDAAHM CC[C@@H]1CN(CCCC(=O)[O-])C[C@H](C)O1 ZINC000116400468 171077635 /nfs/dbraw/zinc/07/76/35/171077635.db2.gz GLUQQWHEDJBSTA-VHSXEESVSA-N -1 3 215.293 1.351 50 0 BDAAHM O=C([O-])C1CCN(Cc2ccncc2)CC1 ZINC000001495019 383901394 /nfs/dbraw/zinc/90/13/94/383901394.db2.gz FQQLUUHEXSHYTO-UHFFFAOYSA-N -1 3 220.272 1.378 50 0 BDAAHM COc1[n-]cnc2nnc(Br)c1-2 ZINC000089222606 383949665 /nfs/dbraw/zinc/94/96/65/383949665.db2.gz WIGPGRHAXNIUJM-UHFFFAOYSA-N -1 3 229.037 1.124 50 0 BDAAHM COc1nc[n-]c2nnc(Br)c1-2 ZINC000089222606 383949669 /nfs/dbraw/zinc/94/96/69/383949669.db2.gz WIGPGRHAXNIUJM-UHFFFAOYSA-N -1 3 229.037 1.124 50 0 BDAAHM COc1ncnc2[n-]nc(Br)c21 ZINC000089222606 383949675 /nfs/dbraw/zinc/94/96/75/383949675.db2.gz WIGPGRHAXNIUJM-UHFFFAOYSA-N -1 3 229.037 1.124 50 0 BDAAHM COc1ncnc2n[n-]c(Br)c21 ZINC000089222606 383949679 /nfs/dbraw/zinc/94/96/79/383949679.db2.gz WIGPGRHAXNIUJM-UHFFFAOYSA-N -1 3 229.037 1.124 50 0 BDAAHM C[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000004769105 384080854 /nfs/dbraw/zinc/08/08/54/384080854.db2.gz GGMKUYAJGXCRTE-UHFFFAOYSA-N -1 3 240.111 1.902 50 0 BDAAHM O=C([O-])C[C@@H]1CCN(Cc2ccccn2)C1 ZINC000042784374 384244107 /nfs/dbraw/zinc/24/41/07/384244107.db2.gz OTAYBGXXWCJNOO-JTQLQIEISA-N -1 3 220.272 1.378 50 0 BDAAHM O=C([O-])C[C@@H]1CCN(Cc2ccncc2)C1 ZINC000042784376 384245704 /nfs/dbraw/zinc/24/57/04/384245704.db2.gz ZNUSRVOBMHSRNZ-NSHDSACASA-N -1 3 220.272 1.378 50 0 BDAAHM CCO[C@H](C)C(=O)Nc1ccc([O-])cc1F ZINC000097238732 384466578 /nfs/dbraw/zinc/46/65/78/384466578.db2.gz POCJVNZDXWLKCD-SSDOTTSWSA-N -1 3 227.235 1.895 50 0 BDAAHM COc1ccc(Cc2nnc(=S)[nH]c2[O-])cc1 ZINC000011757535 384555722 /nfs/dbraw/zinc/55/57/22/384555722.db2.gz COKSZBMHDGDEGX-UHFFFAOYSA-N -1 3 249.295 1.839 50 0 BDAAHM COc1ccc(Cc2n[n-]c(=S)[nH]c2=O)cc1 ZINC000011757535 384555725 /nfs/dbraw/zinc/55/57/25/384555725.db2.gz COKSZBMHDGDEGX-UHFFFAOYSA-N -1 3 249.295 1.839 50 0 BDAAHM Cc1n[n-]c(=S)n1CCCN(C)C ZINC000020590353 384624616 /nfs/dbraw/zinc/62/46/16/384624616.db2.gz ZKLDLBJKAWRZBU-UHFFFAOYSA-N -1 3 200.311 1.201 50 0 BDAAHM COC[C@@H](C)C(=O)Nc1ccc([O-])cc1F ZINC000124526622 384648273 /nfs/dbraw/zinc/64/82/73/384648273.db2.gz WWUJIPLGRPEXMU-SSDOTTSWSA-N -1 3 227.235 1.752 50 0 BDAAHM CC(C)[C@@H](O)CC(=O)Nc1ccc([O-])cc1F ZINC000124611573 384660469 /nfs/dbraw/zinc/66/04/69/384660469.db2.gz UFILWYAXIVVUKJ-NSHDSACASA-N -1 3 241.262 1.877 50 0 BDAAHM O=C([O-])[C@@H]1CCN(Cc2ccc(F)c(F)c2)C1 ZINC000084056667 384757656 /nfs/dbraw/zinc/75/76/56/384757656.db2.gz VVWGVDKQEDXDEX-SECBINFHSA-N -1 3 241.237 1.871 50 0 BDAAHM O=C([O-])c1cccc([C@@H]2CCCCN2)n1 ZINC000086003154 384978057 /nfs/dbraw/zinc/97/80/57/384978057.db2.gz YHDXOPJIYNZSBR-QMMMGPOBSA-N -1 3 206.245 1.594 50 0 BDAAHM CC[C@@H](NC(=O)c1c[n-]nn1)c1ccncc1 ZINC000124593305 385289513 /nfs/dbraw/zinc/28/95/13/385289513.db2.gz SKXUQSGZILIUAN-SECBINFHSA-N -1 3 231.259 1.081 50 0 BDAAHM CC[C@@H](NC(=O)c1cnn[n-]1)c1ccncc1 ZINC000124593305 385289518 /nfs/dbraw/zinc/28/95/18/385289518.db2.gz SKXUQSGZILIUAN-SECBINFHSA-N -1 3 231.259 1.081 50 0 BDAAHM CC[C@@H](NC(=O)c1cn[n-]n1)c1ccncc1 ZINC000124593305 385289521 /nfs/dbraw/zinc/28/95/21/385289521.db2.gz SKXUQSGZILIUAN-SECBINFHSA-N -1 3 231.259 1.081 50 0 BDAAHM O=C([N-]c1nncs1)c1n[nH]c2ccccc21 ZINC000012753111 386717090 /nfs/dbraw/zinc/71/70/90/386717090.db2.gz DRIGWDXMJZMVEV-UHFFFAOYSA-N -1 3 245.267 1.667 50 0 BDAAHM O=c1[n-]c(-c2ccon2)nc2cc(F)c(F)cc12 ZINC000074797531 387192292 /nfs/dbraw/zinc/19/22/92/387192292.db2.gz BCZUMIMGSFNHPB-UHFFFAOYSA-N -1 3 249.176 1.856 50 0 BDAAHM CCCCNc1cc(=O)n(CC(F)(F)F)[n-]1 ZINC000002171650 387240495 /nfs/dbraw/zinc/24/04/95/387240495.db2.gz MNGTYKFWLFEJRS-UHFFFAOYSA-N -1 3 237.225 1.484 50 0 BDAAHM C[C@@H](CCc1ccccc1)NC(=O)c1c[n-]nn1 ZINC000072167730 387637608 /nfs/dbraw/zinc/63/76/08/387637608.db2.gz WMYBQSASYIJLPF-JTQLQIEISA-N -1 3 244.298 1.556 50 0 BDAAHM C[C@@H](CCc1ccccc1)NC(=O)c1cnn[n-]1 ZINC000072167730 387637610 /nfs/dbraw/zinc/63/76/10/387637610.db2.gz WMYBQSASYIJLPF-JTQLQIEISA-N -1 3 244.298 1.556 50 0 BDAAHM C[C@@H](CCc1ccccc1)NC(=O)c1cn[n-]n1 ZINC000072167730 387637613 /nfs/dbraw/zinc/63/76/13/387637613.db2.gz WMYBQSASYIJLPF-JTQLQIEISA-N -1 3 244.298 1.556 50 0 BDAAHM COC(=O)c1cnc(SCc2ccncc2)[n-]1 ZINC000193542274 387793322 /nfs/dbraw/zinc/79/33/22/387793322.db2.gz SIQJAGUAFXALMQ-UHFFFAOYSA-N -1 3 249.295 1.884 50 0 BDAAHM Cc1cc(=O)[n-]c([C@H](C)Sc2ncc[nH]2)n1 ZINC000089599321 388354262 /nfs/dbraw/zinc/35/42/62/388354262.db2.gz PQECTQYMUJIKJS-ZETCQYMHSA-N -1 3 236.300 1.655 50 0 BDAAHM COC[C@@H](C)C(=O)Nc1ncccc1[O-] ZINC000097085048 388833532 /nfs/dbraw/zinc/83/35/32/388833532.db2.gz GXFDDAZTCPNXNB-SSDOTTSWSA-N -1 3 210.233 1.008 50 0 BDAAHM Cc1ccc(N2CCN(CC(=O)[O-])CC2)cc1 ZINC000008411854 132318909 /nfs/dbraw/zinc/31/89/09/132318909.db2.gz MVFJEKYNELWIMK-UHFFFAOYSA-N -1 3 234.299 1.202 50 0 BDAAHM O=C([N-]c1ccncc1F)c1cscn1 ZINC000095975724 398089194 /nfs/dbraw/zinc/08/91/94/398089194.db2.gz AOSSWIYBOPELBJ-UHFFFAOYSA-N -1 3 223.232 1.930 50 0 BDAAHM CCOC(=O)c1c([O-])[nH]c(C)c(C)c1=O ZINC000035904759 170289348 /nfs/dbraw/zinc/28/93/48/170289348.db2.gz FXYKRZNQIKTPSN-UHFFFAOYSA-N -1 3 211.217 1.286 50 0 in-vitro BDAAHM CCOC(=O)c1c([O-])c(C)c(C)[nH]c1=O ZINC000035904759 170289350 /nfs/dbraw/zinc/28/93/50/170289350.db2.gz FXYKRZNQIKTPSN-UHFFFAOYSA-N -1 3 211.217 1.286 50 0 in-vitro BDAAHM CCOC(=O)c1cnc(SCC)[n-]1 ZINC000001038722 170290320 /nfs/dbraw/zinc/29/03/20/170290320.db2.gz JXBQMOCPNDCKOP-UHFFFAOYSA-N -1 3 200.263 1.698 50 0 BDAAHM CCOC(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000000029516 170296876 /nfs/dbraw/zinc/29/68/76/170296876.db2.gz AOBNSCYTCGBVQR-UHFFFAOYSA-N -1 3 243.284 1.235 50 0 BDAAHM CCOc1ccc(C)cc1[C@H](N)C(=O)[O-] ZINC000002533952 170540525 /nfs/dbraw/zinc/54/05/25/170540525.db2.gz ZSKJUPGBGBZLPK-JTQLQIEISA-N -1 3 209.245 1.478 50 0 BDAAHM CN1CCN(CCC(=O)[O-])Cc2ccccc21 ZINC000265200858 173079886 /nfs/dbraw/zinc/07/98/86/173079886.db2.gz APTUHUBPCYZNMV-UHFFFAOYSA-N -1 3 234.299 1.413 50 0 BDAAHM COc1ccc(-c2cc(=O)[n-]c(N)n2)cc1 ZINC000020249761 175030313 /nfs/dbraw/zinc/03/03/13/175030313.db2.gz RHUOPLLLMLLDEH-UHFFFAOYSA-N -1 3 217.228 1.028 50 0 BDAAHM COc1ccc(F)cc1S(=O)(=O)[N-]C(C)C ZINC000006701793 175132363 /nfs/dbraw/zinc/13/23/63/175132363.db2.gz MKLNYBLWJIHCAA-UHFFFAOYSA-N -1 3 247.291 1.521 50 0 BDAAHM COc1ccccc1-c1cc(=O)[n-]cn1 ZINC000026420677 175308063 /nfs/dbraw/zinc/30/80/63/175308063.db2.gz 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LGAGUEXDOQZRKH-INEUFUBQSA-N -1 3 246.521 1.998 50 0 BDAAHM CCS(=O)(=O)[N-]c1cc(C)cc(C)n1 ZINC000013947719 642514885 /nfs/dbraw/zinc/51/48/85/642514885.db2.gz ZWLVPVXVNFNIET-UHFFFAOYSA-N -1 3 214.290 1.460 50 0 BDAAHM CC(C)(c1ccccc1)[C@@H]1NC(=O)[N-]C1=O ZINC000526059825 361738187 /nfs/dbraw/zinc/73/81/87/361738187.db2.gz PPRUFSHRYITKAW-SECBINFHSA-N -1 3 218.256 1.172 50 0 BDAAHM N[C@H](CC(=O)Nc1ccc(Cl)cc1)C(=O)[O-] ZINC000000195717 342679741 /nfs/dbraw/zinc/67/97/41/342679741.db2.gz XJABEVDWUJPSPQ-MRVPVSSYSA-N -1 3 242.662 1.081 50 0 BDAAHM O=C([O-])[C@@H]1CCCN(Cc2cccnc2)C1 ZINC000001503179 342701860 /nfs/dbraw/zinc/70/18/60/342701860.db2.gz DNSNHKSSSLMFSW-LLVKDONJSA-N -1 3 220.272 1.378 50 0 BDAAHM Cc1cc(Br)cc2c1[N-]C(=O)C2=O ZINC000001772890 342712524 /nfs/dbraw/zinc/71/25/24/342712524.db2.gz NPRAKNSGKOICIE-UHFFFAOYSA-N -1 3 240.056 1.892 50 0 BDAAHM Cc1ccc(N2C(=O)[N-]C(=O)[C@H]2C)cc1 ZINC000003259332 342731929 /nfs/dbraw/zinc/73/19/29/342731929.db2.gz YJBYUBOFZKFXIH-MRVPVSSYSA-N -1 3 204.229 1.440 50 0 BDAAHM N[C@@H](C(=O)[O-])c1cccc2ccccc21 ZINC000003676820 342736433 /nfs/dbraw/zinc/73/64/33/342736433.db2.gz SCDZHZMVNQDLCM-LLVKDONJSA-N -1 3 201.225 1.924 50 0 BDAAHM CC[C@]1(c2cccc(Cl)c2)NC(=O)[N-]C1=O ZINC000003886230 342738863 /nfs/dbraw/zinc/73/88/63/342738863.db2.gz JMMYQMSTPIKRAO-LLVKDONJSA-N -1 3 238.674 1.785 50 0 BDAAHM O=c1c(CO)c[n-]c2cc(Cl)ccc12 ZINC000006622605 342780094 /nfs/dbraw/zinc/78/00/94/342780094.db2.gz CKYFKKNREGWYNK-UHFFFAOYSA-N -1 3 209.632 1.674 50 0 BDAAHM COCc1cc(=O)[n-]c(-c2ccccc2)n1 ZINC000008857077 342805427 /nfs/dbraw/zinc/80/54/27/342805427.db2.gz QNBCSPSCVHYQAR-UHFFFAOYSA-N -1 3 216.240 1.583 50 0 BDAAHM Cc1cc(=O)[n-]c(Nc2cccc(F)c2)n1 ZINC000013113927 342863825 /nfs/dbraw/zinc/86/38/25/342863825.db2.gz YHDOLNHAZZQLGN-UHFFFAOYSA-N -1 3 219.219 1.961 50 0 BDAAHM CCN(CC)Cc1c(C)onc1C(=O)[O-] ZINC000013945809 342874386 /nfs/dbraw/zinc/87/43/86/342874386.db2.gz OBEDWEOLGXSVRT-UHFFFAOYSA-N -1 3 212.249 1.523 50 0 BDAAHM N[C@@H](C(=O)[O-])c1ccc(OC(F)(F)F)cc1 ZINC000014611432 342882615 /nfs/dbraw/zinc/88/26/15/342882615.db2.gz KBWQXEWTAXZMRX-SSDOTTSWSA-N -1 3 235.161 1.670 50 0 biogenic BDAAHM Cc1cc(=O)[n-]c(Nc2ccccc2F)n1 ZINC000011903415 346881643 /nfs/dbraw/zinc/88/16/43/346881643.db2.gz IUGVDIIGYVAKAL-UHFFFAOYSA-N -1 3 219.219 1.961 50 0 BDAAHM CN(C)c1[n-]c2ccccc2c(=O)c1C=O ZINC000019093568 342941683 /nfs/dbraw/zinc/94/16/83/342941683.db2.gz RUVIGHZMOYVNTQ-UHFFFAOYSA-N -1 3 216.240 1.407 50 0 BDAAHM O=c1[n-]cnc2c1nnn2-c1cccc(Cl)c1 ZINC000019723849 342954338 /nfs/dbraw/zinc/95/43/38/342954338.db2.gz FIOZTKAYJCPGIW-UHFFFAOYSA-N -1 3 247.645 1.157 50 0 BDAAHM CCOc1ccc(NC(=O)c2nc[n-]n2)cc1 ZINC000005686493 346902667 /nfs/dbraw/zinc/90/26/67/346902667.db2.gz FTRIFGCCAPVDQI-UHFFFAOYSA-N -1 3 232.243 1.456 50 0 BDAAHM O=S(=O)(c1cccc([O-])c1)N1CCCC1 ZINC000019731571 342954916 /nfs/dbraw/zinc/95/49/16/342954916.db2.gz JMAURKJLWCXKDZ-UHFFFAOYSA-N -1 3 227.285 1.177 50 0 BDAAHM Cc1ccc(CC(=O)[N-]C2=NCCS2)cc1 ZINC000020441742 342985047 /nfs/dbraw/zinc/98/50/47/342985047.db2.gz IWXUOOCREDYGCI-UHFFFAOYSA-N -1 3 234.324 1.757 50 0 BDAAHM O=C1[N-]C(=O)[C@]2(CCSc3ccccc32)N1 ZINC000022217692 343073672 /nfs/dbraw/zinc/07/36/72/343073672.db2.gz GPXJCNBTUQIPOM-LLVKDONJSA-N -1 3 234.280 1.217 50 0 BDAAHM CN(C)c1c(C(=O)[O-])cnc2ccccc21 ZINC000032500192 343236661 /nfs/dbraw/zinc/23/66/61/343236661.db2.gz VSXAVZMONUZAAO-UHFFFAOYSA-N -1 3 216.240 1.999 50 0 BDAAHM Cc1ccc2c(c1)C([O-])=C[C@@](O)(C(F)F)O2 ZINC000000062539 343268923 /nfs/dbraw/zinc/26/89/23/343268923.db2.gz ZHZJTIIRJIZFDG-NSHDSACASA-N -1 3 228.194 1.914 50 0 BDAAHM CC(C)(C)[N-]S(=O)(=O)c1cc(N)ccc1F ZINC000037052571 343332061 /nfs/dbraw/zinc/33/20/61/343332061.db2.gz IYCWVIYAMDDHDF-UHFFFAOYSA-N -1 3 246.307 1.485 50 0 BDAAHM CCc1nc(C2(N)CCCCC2)[n-]c(=O)c1C ZINC000071859258 343527741 /nfs/dbraw/zinc/52/77/41/343527741.db2.gz BQNJDWJTAGCVRQ-UHFFFAOYSA-N -1 3 235.331 1.759 50 0 BDAAHM CC(=O)Oc1c([O-])ccc2c(C)cc(=O)oc21 ZINC000000089420 344327145 /nfs/dbraw/zinc/32/71/45/344327145.db2.gz JIBPBANEKCMIJV-UHFFFAOYSA-N -1 3 234.207 1.732 50 0 biogenic BDAAHM CCCCS(=O)(=O)[N-]c1c(C)nn(C)c1C ZINC000014225730 344455779 /nfs/dbraw/zinc/45/57/79/344455779.db2.gz NHAJXZCGZRQBKK-UHFFFAOYSA-N -1 3 245.348 1.579 50 0 BDAAHM C[C@@H]1C[N-]S(=O)(=O)c2cc(Cl)ccc2O1 ZINC000396141887 344616448 /nfs/dbraw/zinc/61/64/48/344616448.db2.gz OLRKKBWPBZLYIX-ZCFIWIBFSA-N -1 3 247.703 1.399 50 0 BDAAHM C[C@@H]1CC[C@@](N)(C(=O)[O-])c2ccccc21 ZINC000167450808 346248684 /nfs/dbraw/zinc/24/86/84/346248684.db2.gz PWLGGVXIERHNOG-PELKAZGASA-N -1 3 205.257 1.823 50 0 BDAAHM Nc1nc(Nc2ccccc2)cc(=O)[n-]1 ZINC000005729054 347112563 /nfs/dbraw/zinc/11/25/63/347112563.db2.gz QJLCHCLVURHLDL-UHFFFAOYSA-N -1 3 202.217 1.096 50 0 BDAAHM Cc1ccc(NC(=O)c2nc[n-]n2)c(C)c1 ZINC000005730447 347136679 /nfs/dbraw/zinc/13/66/79/347136679.db2.gz QHPIZDVZQWBZPC-UHFFFAOYSA-N -1 3 216.244 1.674 50 0 BDAAHM O=S1(=O)Cc2cc(Cl)ccc2[N-]1 ZINC000038540461 348706318 /nfs/dbraw/zinc/70/63/18/348706318.db2.gz ZOQPCTNXWYKEAN-UHFFFAOYSA-N -1 3 203.650 1.595 50 0 BDAAHM CC(=O)Nc1n[n-]c(-c2ccccc2F)n1 ZINC000012379552 191125058 /nfs/dbraw/zinc/12/50/58/191125058.db2.gz APXDMZKWKVZZQM-UHFFFAOYSA-N -1 3 220.207 1.569 50 0 BDAAHM COc1ccc2c(=O)oc(=O)[n-]c2c1F ZINC000675050615 538472433 /nfs/dbraw/zinc/47/24/33/538472433.db2.gz BXRKZBNZZAAGGN-UHFFFAOYSA-N -1 3 211.148 1.041 50 0 BDAAHM CN(Cc1cnn(C)c1)C(=O)c1ccccc1[O-] ZINC000025045722 357186490 /nfs/dbraw/zinc/18/64/90/357186490.db2.gz SROHXEWSDCYFEM-UHFFFAOYSA-N -1 3 245.282 1.398 50 0 BDAAHM Cc1ccnc2nc([N-]C(=O)c3ccco3)nn21 ZINC000006746260 360711083 /nfs/dbraw/zinc/71/10/83/360711083.db2.gz CRQMOYOZHCQZHS-UHFFFAOYSA-N -1 3 243.226 1.278 50 0 BDAAHM CC[C@@H](NC(=O)c1c[n-]nn1)c1ccc(C)cn1 ZINC000584888890 369037733 /nfs/dbraw/zinc/03/77/33/369037733.db2.gz RVAMVYLZWNGLOU-SECBINFHSA-N -1 3 245.286 1.389 50 0 BDAAHM CC[C@@H](NC(=O)c1cnn[n-]1)c1ccc(C)cn1 ZINC000584888890 369037738 /nfs/dbraw/zinc/03/77/38/369037738.db2.gz RVAMVYLZWNGLOU-SECBINFHSA-N -1 3 245.286 1.389 50 0 BDAAHM CC[C@@H](NC(=O)c1cn[n-]n1)c1ccc(C)cn1 ZINC000584888890 369037740 /nfs/dbraw/zinc/03/77/40/369037740.db2.gz RVAMVYLZWNGLOU-SECBINFHSA-N -1 3 245.286 1.389 50 0 BDAAHM O=c1cc(CN2CCCCC2)nc(C2CC2)[n-]1 ZINC000020445037 371283584 /nfs/dbraw/zinc/28/35/84/371283584.db2.gz OVASXYQMFIWFPN-UHFFFAOYSA-N -1 3 233.315 1.633 50 0 BDAAHM O=C(NCC1CC1)c1cccc2nn[n-]c21 ZINC000096003940 182141774 /nfs/dbraw/zinc/14/17/74/182141774.db2.gz AKXLEFAFYNIDMG-UHFFFAOYSA-N -1 3 216.244 1.098 50 0 BDAAHM O=C(NCC1CC1)c1cccc2[n-]nnc21 ZINC000096003940 182141776 /nfs/dbraw/zinc/14/17/76/182141776.db2.gz AKXLEFAFYNIDMG-UHFFFAOYSA-N -1 3 216.244 1.098 50 0 BDAAHM O=C(NCC1CC1)c1cccc2n[n-]nc21 ZINC000096003940 182141778 /nfs/dbraw/zinc/14/17/78/182141778.db2.gz AKXLEFAFYNIDMG-UHFFFAOYSA-N -1 3 216.244 1.098 50 0 BDAAHM O=C(NCCc1ccccc1)c1cc(=O)[n-]cn1 ZINC000253401829 182205077 /nfs/dbraw/zinc/20/50/77/182205077.db2.gz 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PDPQZGXLYBPJGK-UHFFFAOYSA-N -1 3 200.201 1.292 50 0 BDAAHM Cc1nn2c([n-]1)c1ccccc1nc2=S ZINC000017832056 180074235 /nfs/dbraw/zinc/07/42/35/180074235.db2.gz PXJHVZHDQSVHSQ-UHFFFAOYSA-N -1 3 216.269 1.875 50 0 BDAAHM COCc1cc(=O)[n-]c(C2(N)CCCCC2)n1 ZINC000068577010 187785758 /nfs/dbraw/zinc/78/57/58/187785758.db2.gz AHZUKCJFJZSZIV-UHFFFAOYSA-N -1 3 237.303 1.034 50 0 BDAAHM CCCc1c(C)nc2[n-]cnn2c1=S ZINC000020854509 368162988 /nfs/dbraw/zinc/16/29/88/368162988.db2.gz VJVPOKARUGMKDM-UHFFFAOYSA-N -1 3 208.290 1.674 50 0 BDAAHM Cc1ncc(C(=O)NC(C2CC2)C2CC2)c(=O)[n-]1 ZINC000584895903 369042569 /nfs/dbraw/zinc/04/25/69/369042569.db2.gz WVSHTHQHILIESI-UHFFFAOYSA-N -1 3 247.298 1.409 50 0 BDAAHM COCCC1(C(=O)Nc2ccncc2[O-])CC1 ZINC000097237572 371551845 /nfs/dbraw/zinc/55/18/45/371551845.db2.gz DIKNAJVDVHKEOX-UHFFFAOYSA-N -1 3 236.271 1.542 50 0 BDAAHM CCCC(=O)Nc1c([O-])c2ccccc2[nH]c1=O ZINC000008582506 372781196 /nfs/dbraw/zinc/78/11/96/372781196.db2.gz WWWLRHBPNGQELC-UHFFFAOYSA-N -1 3 246.266 1.972 50 0 BDAAHM O=C(NCc1ccccc1)c1cc(=O)[n-]cn1 ZINC000225522931 182256585 /nfs/dbraw/zinc/25/65/85/182256585.db2.gz HWAMVBRGSQFGHL-UHFFFAOYSA-N -1 3 229.239 1.112 50 0 BDAAHM O=C(NCc1ccccn1)c1ccc([O-])cc1 ZINC000000288018 182259899 /nfs/dbraw/zinc/25/98/99/182259899.db2.gz GFBVZPSYERYKQB-UHFFFAOYSA-N -1 3 228.251 1.717 50 0 BDAAHM O=C(NCc1nc(Cl)n[n-]1)c1ccccc1 ZINC000096032091 182271678 /nfs/dbraw/zinc/27/16/78/182271678.db2.gz IYAJHWKVWNEJAU-UHFFFAOYSA-N -1 3 236.662 1.388 50 0 BDAAHM O=C(Nc1ccc([O-])cc1F)c1cn[nH]c1 ZINC000082879388 182361015 /nfs/dbraw/zinc/36/10/15/182361015.db2.gz TXOCIMXNCKTPQZ-UHFFFAOYSA-N -1 3 221.191 1.507 50 0 BDAAHM O=C(Nc1ccccc1[O-])c1ccc(=O)[nH]c1 ZINC000022024241 182380889 /nfs/dbraw/zinc/38/08/89/182380889.db2.gz XXOMGFBLPNKFDA-UHFFFAOYSA-N -1 3 230.223 1.333 50 0 BDAAHM O=C(Nc1nc(C(F)(F)F)n[n-]1)c1ccco1 ZINC000006192179 182396637 /nfs/dbraw/zinc/39/66/37/182396637.db2.gz HKOOQYPNAZMXSQ-UHFFFAOYSA-N -1 3 246.148 1.669 50 0 BDAAHM O=C(Nc1nnc(C(F)(F)F)[n-]1)c1ccco1 ZINC000006192179 182396638 /nfs/dbraw/zinc/39/66/38/182396638.db2.gz HKOOQYPNAZMXSQ-UHFFFAOYSA-N -1 3 246.148 1.669 50 0 BDAAHM O=C([N-]c1n[nH]c(C2CCC2)n1)c1ccco1 ZINC000097376626 182397238 /nfs/dbraw/zinc/39/72/38/182397238.db2.gz FFUKFOWPUDGCJN-UHFFFAOYSA-N -1 3 232.243 1.918 50 0 BDAAHM O=C([O-])[C@@H](c1ccccc1)N1CCSCC1 ZINC000020551413 182505467 /nfs/dbraw/zinc/50/54/67/182505467.db2.gz WGXRXRGHKXSFNQ-LLVKDONJSA-N -1 3 237.324 1.861 50 0 BDAAHM CCOC(=O)Cc1cnc(C(C)(C)C)[n-]c1=O ZINC000017111128 170236069 /nfs/dbraw/zinc/23/60/69/170236069.db2.gz BPEVJSLUAXMXTF-UHFFFAOYSA-N -1 3 238.287 1.173 50 0 BDAAHM O=C1[N-]c2c(c(F)ccc2Br)C1=O ZINC000091301189 182822354 /nfs/dbraw/zinc/82/23/54/182822354.db2.gz OTHDRAOYSKYFRW-UHFFFAOYSA-N -1 3 244.019 1.723 50 0 BDAAHM O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1ccccc1[O-] ZINC000017975744 182838736 /nfs/dbraw/zinc/83/87/36/182838736.db2.gz YFCCIKUNDGIYGL-NXEZZACHSA-N -1 3 243.262 1.848 50 0 BDAAHM O=c1ccnc(Nc2ccc(F)cc2)[n-]1 ZINC000001281340 183005438 /nfs/dbraw/zinc/00/54/38/183005438.db2.gz FNLBEMGGJIKKRR-UHFFFAOYSA-N -1 3 205.192 1.653 50 0 BDAAHM [CH2]OC[C@]1(N)CCN(C(=O)OC(C)(C)C)C1 ZINC000328579059 183317158 /nfs/dbraw/zinc/31/71/58/183317158.db2.gz LZQHELODUJWKPI-NSHDSACASA-N -1 3 229.300 1.133 50 0 BDAAHM CCO[C@@H]1C(=O)[N-]C(=O)N1Cc1ccccc1 ZINC000000367637 383859289 /nfs/dbraw/zinc/85/92/89/383859289.db2.gz FUQZCDCFSMSNBP-LLVKDONJSA-N -1 3 234.255 1.101 50 0 BDAAHM Cc1ccc(Oc2ncc[n-]c2=NN)cc1 ZINC000067172905 383911843 /nfs/dbraw/zinc/91/18/43/383911843.db2.gz XIIWGOCSBKOHKG-UHFFFAOYSA-N -1 3 216.244 1.863 50 0 BDAAHM O=C1Nc2ccccc2[C@]1([O-])C(F)(F)F ZINC000002159471 383954213 /nfs/dbraw/zinc/95/42/13/383954213.db2.gz GDDKVRXIZHLJJU-MRVPVSSYSA-N -1 3 217.146 1.389 50 0 BDAAHM Nc1ncc(Br)[n-]c1=S ZINC000071873542 384185116 /nfs/dbraw/zinc/18/51/16/384185116.db2.gz RUQSMGOYPDHLPR-UHFFFAOYSA-N -1 3 206.068 1.110 50 0 BDAAHM CC(C)(C)OC(=O)NCc1ccc([O-])cn1 ZINC000072265969 384204409 /nfs/dbraw/zinc/20/44/09/384204409.db2.gz RZEQMSGEJUDANY-UHFFFAOYSA-N -1 3 224.260 1.812 50 0 BDAAHM [O-]c1cc(F)cc([C@@]2(O)C[C@@H]3OC[C@H](C2)O3)c1 ZINC000044138224 384317487 /nfs/dbraw/zinc/31/74/87/384317487.db2.gz JMYGBFCVBIBNMP-TUAOUCFPSA-N -1 3 240.230 1.254 50 0 BDAAHM O=c1[n-]c(C2CC2)nc2c1CSCC2 ZINC000013467794 384358839 /nfs/dbraw/zinc/35/88/39/384358839.db2.gz CLKYVIXIGHMFGP-UHFFFAOYSA-N -1 3 208.286 1.437 50 0 BDAAHM O=Cc1cc([O-])c(Br)cc1O ZINC000096024990 384422471 /nfs/dbraw/zinc/42/24/71/384422471.db2.gz GGGKQVNDFXTJCS-UHFFFAOYSA-N -1 3 217.018 1.673 50 0 BDAAHM O=Cc1cc(O)c(Br)cc1[O-] ZINC000096024990 384422479 /nfs/dbraw/zinc/42/24/79/384422479.db2.gz GGGKQVNDFXTJCS-UHFFFAOYSA-N -1 3 217.018 1.673 50 0 BDAAHM O=C([O-])COc1ccccc1CN1CCCC1 ZINC000016941963 384472713 /nfs/dbraw/zinc/47/27/13/384472713.db2.gz NPOYUQHPJHBZFF-UHFFFAOYSA-N -1 3 235.283 1.746 50 0 BDAAHM C[C@](N)(C(=O)[O-])c1cc(F)ccc1F ZINC000019483892 384525790 /nfs/dbraw/zinc/52/57/90/384525790.db2.gz XVZWLQXESCERMO-SECBINFHSA-N -1 3 201.172 1.223 50 0 biogenic BDAAHM Brc1nnc([C@@H]2CCCO2)[n-]1 ZINC000049538591 384544911 /nfs/dbraw/zinc/54/49/11/384544911.db2.gz OLLBRKSEJCGPHS-BYPYZUCNSA-N -1 3 218.054 1.419 50 0 BDAAHM Brc1nc([C@@H]2CCCO2)n[n-]1 ZINC000049538591 384544917 /nfs/dbraw/zinc/54/49/17/384544917.db2.gz OLLBRKSEJCGPHS-BYPYZUCNSA-N -1 3 218.054 1.419 50 0 BDAAHM Brc1n[n-]c([C@@H]2CCCO2)n1 ZINC000049538591 384544925 /nfs/dbraw/zinc/54/49/25/384544925.db2.gz OLLBRKSEJCGPHS-BYPYZUCNSA-N -1 3 218.054 1.419 50 0 BDAAHM O=C1[N-]C(=O)c2ccc3c4c(ccc1c42)CC3 ZINC000000446417 384570559 /nfs/dbraw/zinc/57/05/59/384570559.db2.gz DNJQIVAOXHSDCH-UHFFFAOYSA-N -1 3 223.231 1.822 50 0 BDAAHM Cc1nnc([N-]C(=O)c2ccoc2)s1 ZINC000024476631 384824375 /nfs/dbraw/zinc/82/43/75/384824375.db2.gz KTVRKBQQOWCEKR-UHFFFAOYSA-N -1 3 209.230 1.692 50 0 BDAAHM O=C([O-])c1ccnc([C@@H]2CCCCN2)c1 ZINC000086003175 384978608 /nfs/dbraw/zinc/97/86/08/384978608.db2.gz HPNASEMLAARCIE-VIFPVBQESA-N -1 3 206.245 1.594 50 0 BDAAHM O=C1[N-]c2cc(F)c(F)c(F)c2C1=O ZINC000061117840 385109477 /nfs/dbraw/zinc/10/94/77/385109477.db2.gz QWDKZDRPORBMKV-UHFFFAOYSA-N -1 3 201.103 1.239 50 0 BDAAHM O=C([O-])C[C@H](c1cccnc1)N1CCCC1 ZINC000032918877 385189722 /nfs/dbraw/zinc/18/97/22/385189722.db2.gz GQGVQOAGMRMIHU-LLVKDONJSA-N -1 3 220.272 1.693 50 0 BDAAHM C[C@@H]1CCCN(c2ccc(-c3nnn[n-]3)cn2)C1 ZINC000095267432 385890514 /nfs/dbraw/zinc/89/05/14/385890514.db2.gz UMZXEBCIKALLRK-SECBINFHSA-N -1 3 244.302 1.498 50 0 BDAAHM C[C@@H]1CCCN(c2ccc(-c3nn[n-]n3)cn2)C1 ZINC000095267432 385890517 /nfs/dbraw/zinc/89/05/17/385890517.db2.gz UMZXEBCIKALLRK-SECBINFHSA-N -1 3 244.302 1.498 50 0 BDAAHM O=C1[N-]c2ccc(F)c(Br)c2C1=O ZINC000536949635 387160316 /nfs/dbraw/zinc/16/03/16/387160316.db2.gz BAWKJYZQQZETLE-UHFFFAOYSA-N -1 3 244.019 1.723 50 0 BDAAHM O=C([O-])[C@H]1CCN(Cc2ccc(F)c(F)c2)C1 ZINC000084056664 388069801 /nfs/dbraw/zinc/06/98/01/388069801.db2.gz VVWGVDKQEDXDEX-VIFPVBQESA-N -1 3 241.237 1.871 50 0 BDAAHM CS(=O)(=O)[N-]c1ccc(Cl)cc1F ZINC000002634453 388347379 /nfs/dbraw/zinc/34/73/79/388347379.db2.gz FTTXMKVURYYPPN-UHFFFAOYSA-N -1 3 223.656 1.851 50 0 BDAAHM CC(C)[N-]C(=O)C(Cl)(Cl)Cl ZINC000000254995 167037292 /nfs/dbraw/zinc/03/72/92/167037292.db2.gz YWSAUUNEJOOWQM-UHFFFAOYSA-N -1 3 204.484 1.881 50 0 BDAAHM O=c1[n-]cc(Br)nc1Cl ZINC000238701337 487596439 /nfs/dbraw/zinc/59/64/39/487596439.db2.gz AUPTWKVUAKJWMG-UHFFFAOYSA-N -1 3 209.430 1.598 50 0 BDAAHM Brc1nnc(-c2cccnc2)[n-]1 ZINC000040162920 166107540 /nfs/dbraw/zinc/10/75/40/166107540.db2.gz SKNKBPWBMOKIQC-UHFFFAOYSA-N -1 3 225.049 1.629 50 0 BDAAHM Brc1nc(-c2cccnc2)n[n-]1 ZINC000040162920 166107544 /nfs/dbraw/zinc/10/75/44/166107544.db2.gz SKNKBPWBMOKIQC-UHFFFAOYSA-N -1 3 225.049 1.629 50 0 BDAAHM Brc1n[n-]c(-c2cccnc2)n1 ZINC000040162920 166107547 /nfs/dbraw/zinc/10/75/47/166107547.db2.gz SKNKBPWBMOKIQC-UHFFFAOYSA-N -1 3 225.049 1.629 50 0 BDAAHM CCOC(=O)C(=C(C)[O-])c1cccnc1 ZINC000059441937 170245193 /nfs/dbraw/zinc/24/51/93/170245193.db2.gz LBDKYNFWPAMXDO-JTQLQIEISA-N -1 3 207.229 1.317 50 0 BDAAHM CCOC(=O)c1c[n-]c2cccnc2c1=O ZINC000033369633 170289948 /nfs/dbraw/zinc/28/99/48/170289948.db2.gz GVNBUTFPNJRLQV-UHFFFAOYSA-N -1 3 218.212 1.100 50 0 BDAAHM CCOC(=O)c1cn[n-]c1Br ZINC000072190593 170300859 /nfs/dbraw/zinc/30/08/59/170300859.db2.gz HMONTLMXUZERMC-UHFFFAOYSA-N -1 3 219.038 1.349 50 0 in-vitro BDAAHM CCOC(=O)c1c[n-]nc1Br ZINC000072190593 170300861 /nfs/dbraw/zinc/30/08/61/170300861.db2.gz HMONTLMXUZERMC-UHFFFAOYSA-N -1 3 219.038 1.349 50 0 in-vitro BDAAHM CCn1cc(Cl)c(C(=O)[N-]c2ccon2)n1 ZINC000002767533 172177398 /nfs/dbraw/zinc/17/73/98/172177398.db2.gz RECDETCXTFTVJL-UHFFFAOYSA-N -1 3 240.650 1.797 50 0 BDAAHM COCC(=O)Nc1cc(Cl)ccc1[O-] ZINC000000365174 174058867 /nfs/dbraw/zinc/05/88/67/174058867.db2.gz APPSZKAEVRYDAV-UHFFFAOYSA-N -1 3 215.636 1.631 50 0 BDAAHM COc1cc2nc[n-]c(=S)c2cc1OC ZINC000072233878 175029423 /nfs/dbraw/zinc/02/94/23/175029423.db2.gz QDKPQWRXXRKGAE-UHFFFAOYSA-N -1 3 222.269 1.936 50 0 BDAAHM COc1ccc2c(N)c(C(=O)[O-])cnc2c1 ZINC000053994640 175204916 /nfs/dbraw/zinc/20/49/16/175204916.db2.gz COYQVZZYUHGIQE-UHFFFAOYSA-N -1 3 218.212 1.524 50 0 biogenic BDAAHM COc1ccc2c(c1)[C@]([O-])(C(F)(F)F)C(=O)N2 ZINC000043464517 175216885 /nfs/dbraw/zinc/21/68/85/175216885.db2.gz PFTJXGMNIJZPFG-SECBINFHSA-N -1 3 247.172 1.397 50 0 BDAAHM CCc1ncc(CN2CCCC[C@@H]2C(=O)[O-])cn1 ZINC000244724542 522549542 /nfs/dbraw/zinc/54/95/42/522549542.db2.gz MWBVMKMARWSYPV-LLVKDONJSA-N -1 3 249.314 1.478 50 0 BDAAHM CC(C)Oc1ccc(N)cc1-c1nnn[n-]1 ZINC000095151153 643341404 /nfs/dbraw/zinc/34/14/04/643341404.db2.gz WDWIYKAZIXFTBH-UHFFFAOYSA-N -1 3 219.248 1.236 50 0 BDAAHM CC(C)Oc1ccc(N)cc1-c1nn[n-]n1 ZINC000095151153 643341410 /nfs/dbraw/zinc/34/14/10/643341410.db2.gz WDWIYKAZIXFTBH-UHFFFAOYSA-N -1 3 219.248 1.236 50 0 BDAAHM CC[C@](C)(N)c1nc(C(C)(C)C)cc(=O)[n-]1 ZINC000070948732 398142061 /nfs/dbraw/zinc/14/20/61/398142061.db2.gz DNDVTFLBWCVBKP-LBPRGKRZSA-N -1 3 223.320 1.651 50 0 BDAAHM Fc1ccc2c(C=Cc3nnn[n-]3)c[nH]c2c1 ZINC000072108665 398177940 /nfs/dbraw/zinc/17/79/40/398177940.db2.gz JDBSZVDIUIRSDG-DAFODLJHSA-N -1 3 229.218 1.991 50 0 in-vitro BDAAHM Fc1ccc2c(C=Cc3nn[n-]n3)c[nH]c2c1 ZINC000072108665 398177942 /nfs/dbraw/zinc/17/79/42/398177942.db2.gz JDBSZVDIUIRSDG-DAFODLJHSA-N -1 3 229.218 1.991 50 0 in-vitro BDAAHM Cc1cc([N-]C(=O)c2c(C)noc2C)no1 ZINC000000111931 178149374 /nfs/dbraw/zinc/14/93/74/178149374.db2.gz AYZDKRSIBQVZRD-UHFFFAOYSA-N -1 3 221.216 1.840 50 0 BDAAHM Cc1cc([N-]C(=O)c2nnsc2C)no1 ZINC000072239936 178152772 /nfs/dbraw/zinc/15/27/72/178152772.db2.gz CNEWBZBZVJVUJK-UHFFFAOYSA-N -1 3 224.245 1.395 50 0 BDAAHM Cc1cc(=O)n2[n-]c(=O)c(-c3ccccc3)c2[nH]1 ZINC000100856213 178201338 /nfs/dbraw/zinc/20/13/38/178201338.db2.gz JLFUYTIGUGIVKJ-UHFFFAOYSA-N -1 3 241.250 1.704 50 0 BDAAHM Cc1ccc([C@]2(C)NC(=O)[N-]C2=O)cc1 ZINC000000124577 342675739 /nfs/dbraw/zinc/67/57/39/342675739.db2.gz RTMDEHNRMKFSML-NSHDSACASA-N -1 3 204.229 1.050 50 0 BDAAHM O=C([O-])[C@@H]1CCCN(Cc2ccncc2)C1 ZINC000001503183 342701907 /nfs/dbraw/zinc/70/19/07/342701907.db2.gz XYGYEAXXIYGCGG-LLVKDONJSA-N -1 3 220.272 1.378 50 0 BDAAHM CC[C@]1(c2ccc(Cl)cc2)NC(=O)[N-]C1=O ZINC000002047976 342715522 /nfs/dbraw/zinc/71/55/22/342715522.db2.gz XBVKEJXBZSEZMZ-LLVKDONJSA-N -1 3 238.674 1.785 50 0 BDAAHM CCOc1ccc([C@]2(C)NC(=O)[N-]C2=O)cc1 ZINC000004219056 342744677 /nfs/dbraw/zinc/74/46/77/342744677.db2.gz VAHWJQLCMYETMH-LBPRGKRZSA-N -1 3 234.255 1.140 50 0 BDAAHM N[C@H](CC(=O)[O-])c1c(F)cccc1F ZINC000002586172 342725929 /nfs/dbraw/zinc/72/59/29/342725929.db2.gz AGYPPOKFXIOJTJ-SSDOTTSWSA-N -1 3 201.172 1.439 50 0 BDAAHM Nc1nc(=O)[n-]c(Nc2ccccc2)c1N=O ZINC000004656195 342750068 /nfs/dbraw/zinc/75/00/68/342750068.db2.gz AGHVPTXKJMPMOY-UHFFFAOYSA-N -1 3 231.215 1.906 50 0 BDAAHM N[C@@H](C(=O)[O-])c1cccc(OC(F)(F)F)c1 ZINC000014611430 342882646 /nfs/dbraw/zinc/88/26/46/342882646.db2.gz JSRHISPHWIGFLQ-SSDOTTSWSA-N -1 3 235.161 1.670 50 0 BDAAHM O=c1[n-]cnc2c1ncn2Cc1ccccc1 ZINC000017040603 342919698 /nfs/dbraw/zinc/91/96/98/342919698.db2.gz FEHXCQIELXUATK-UHFFFAOYSA-N -1 3 226.239 1.168 50 0 BDAAHM CCCCc1c(C)nc(N(C)C)[n-]c1=O ZINC000017061406 342920086 /nfs/dbraw/zinc/92/00/86/342920086.db2.gz CJHXCRMKMMBYJQ-UHFFFAOYSA-N -1 3 209.293 1.487 50 0 in-vitro BDAAHM O=C([O-])[C@H]1CCCN1Cc1ccccc1F ZINC000020266784 342979524 /nfs/dbraw/zinc/97/95/24/342979524.db2.gz XCRPHXSBEXPDQI-LLVKDONJSA-N -1 3 223.247 1.875 50 0 BDAAHM Nc1ccc(Br)cc1-c1nnn[n-]1 ZINC000034542985 343274602 /nfs/dbraw/zinc/27/46/02/343274602.db2.gz CATSHJCKVONEFX-UHFFFAOYSA-N -1 3 240.064 1.211 50 0 BDAAHM Nc1ccc(Br)cc1-c1nn[n-]n1 ZINC000034542985 343274604 /nfs/dbraw/zinc/27/46/04/343274604.db2.gz CATSHJCKVONEFX-UHFFFAOYSA-N -1 3 240.064 1.211 50 0 BDAAHM CCOc1ccc(Cc2nnn[n-]2)cc1OCC ZINC000004751599 344159438 /nfs/dbraw/zinc/15/94/38/344159438.db2.gz YZBDWFFJKWVARQ-UHFFFAOYSA-N -1 3 248.286 1.588 50 0 BDAAHM CCOc1ccc(Cc2nn[n-]n2)cc1OCC ZINC000004751599 344159441 /nfs/dbraw/zinc/15/94/41/344159441.db2.gz YZBDWFFJKWVARQ-UHFFFAOYSA-N -1 3 248.286 1.588 50 0 BDAAHM COc1ccc(-c2nnn[n-]2)c(Cl)c1OC ZINC000095191496 344333986 /nfs/dbraw/zinc/33/39/86/344333986.db2.gz ZPTDKGDBPGLZGB-UHFFFAOYSA-N -1 3 240.650 1.537 50 0 BDAAHM COc1ccc(-c2nn[n-]n2)c(Cl)c1OC ZINC000095191496 344333989 /nfs/dbraw/zinc/33/39/89/344333989.db2.gz ZPTDKGDBPGLZGB-UHFFFAOYSA-N -1 3 240.650 1.537 50 0 BDAAHM C[C@@H](O)c1nc2c(n[nH]c2C2CCCC2)c(=O)[n-]1 ZINC000072233467 344519139 /nfs/dbraw/zinc/51/91/39/344519139.db2.gz BGSNHLFNRHZRRW-ZCFIWIBFSA-N -1 3 248.286 1.357 50 0 BDAAHM C[C@H](O)c1nc2c(n[nH]c2C2CCCC2)c(=O)[n-]1 ZINC000072233466 344519350 /nfs/dbraw/zinc/51/93/50/344519350.db2.gz BGSNHLFNRHZRRW-LURJTMIESA-N -1 3 248.286 1.357 50 0 BDAAHM Cc1ccc([O-])c(C(=O)NCC(F)(F)F)c1 ZINC000006969075 178785219 /nfs/dbraw/zinc/78/52/19/178785219.db2.gz AACUETKFHZUMCP-UHFFFAOYSA-N -1 3 233.189 1.993 50 0 BDAAHM CCCC[C@@]1(CC)C(=O)[N-]C(=O)NC1=S ZINC000033882759 345785977 /nfs/dbraw/zinc/78/59/77/345785977.db2.gz VVROUEAPZBUNQW-JTQLQIEISA-N -1 3 228.317 1.740 50 0 BDAAHM Cc1cccc(C(=O)N2CCO[C@H](C)C2)c1[O-] ZINC000019837551 179010071 /nfs/dbraw/zinc/01/00/71/179010071.db2.gz QIXOYWLHKUPQJX-SNVBAGLBSA-N -1 3 235.283 1.562 50 0 BDAAHM c1ccc2c(c1)CCC[C@@H]2c1nnn[n-]1 ZINC000063156943 191137827 /nfs/dbraw/zinc/13/78/27/191137827.db2.gz DWBWEDMLSOJKOF-JTQLQIEISA-N -1 3 200.245 1.668 50 0 BDAAHM c1ccc2c(c1)CCC[C@@H]2c1nn[n-]n1 ZINC000063156943 191137829 /nfs/dbraw/zinc/13/78/29/191137829.db2.gz DWBWEDMLSOJKOF-JTQLQIEISA-N -1 3 200.245 1.668 50 0 BDAAHM CC[C@@H](C)[N-]S(=O)(=O)c1cccnc1Cl ZINC000035186116 355873994 /nfs/dbraw/zinc/87/39/94/355873994.db2.gz UJMUOTUVRCPNJA-SSDOTTSWSA-N -1 3 248.735 1.812 50 0 BDAAHM CC[C@@H](C)[C@@]1(CC)C(=O)[N-]C(=O)N=C1N ZINC000008684826 357131917 /nfs/dbraw/zinc/13/19/17/357131917.db2.gz QLKBWHMZCWBCBD-LHLIQPBNSA-N -1 3 211.265 1.036 50 0 BDAAHM Cc1nonc1-c1n[n-]c(-c2ccccc2)n1 ZINC000006668021 360559623 /nfs/dbraw/zinc/55/96/23/360559623.db2.gz NNSKSYNDZMMSCY-UHFFFAOYSA-N -1 3 227.227 1.830 50 0 BDAAHM CC[C@H](NC(=O)c1c[n-]nn1)c1ccc(C)cn1 ZINC000584888891 369037397 /nfs/dbraw/zinc/03/73/97/369037397.db2.gz RVAMVYLZWNGLOU-VIFPVBQESA-N -1 3 245.286 1.389 50 0 BDAAHM CC[C@H](NC(=O)c1cnn[n-]1)c1ccc(C)cn1 ZINC000584888891 369037402 /nfs/dbraw/zinc/03/74/02/369037402.db2.gz RVAMVYLZWNGLOU-VIFPVBQESA-N -1 3 245.286 1.389 50 0 BDAAHM CC[C@H](NC(=O)c1cn[n-]n1)c1ccc(C)cn1 ZINC000584888891 369037408 /nfs/dbraw/zinc/03/74/08/369037408.db2.gz RVAMVYLZWNGLOU-VIFPVBQESA-N -1 3 245.286 1.389 50 0 BDAAHM C[C@@](N)(C(=O)[O-])c1c(F)cccc1F ZINC000019480683 371153144 /nfs/dbraw/zinc/15/31/44/371153144.db2.gz PJHJCEQNMFZRDL-VIFPVBQESA-N -1 3 201.172 1.223 50 0 biogenic BDAAHM CC[C@@H]1CCCCN1Cc1nc(C)cc(=O)[n-]1 ZINC000079065550 371179565 /nfs/dbraw/zinc/17/95/65/371179565.db2.gz FQVWMFCOERMUCB-LLVKDONJSA-N -1 3 235.331 1.843 50 0 BDAAHM CCCCCNC(=O)c1ccc2n[n-]nc2c1 ZINC000009378453 374109346 /nfs/dbraw/zinc/10/93/46/374109346.db2.gz ZRXNLVSTDUJPJS-UHFFFAOYSA-N -1 3 232.287 1.878 50 0 BDAAHM O=C(NCc1cc2ccccc2[nH]1)c1c[n-]nn1 ZINC000065609429 182249347 /nfs/dbraw/zinc/24/93/47/182249347.db2.gz XVFPSKAYAGTDPQ-UHFFFAOYSA-N -1 3 241.254 1.216 50 0 BDAAHM O=C(NCc1cc2ccccc2[nH]1)c1cnn[n-]1 ZINC000065609429 182249348 /nfs/dbraw/zinc/24/93/48/182249348.db2.gz XVFPSKAYAGTDPQ-UHFFFAOYSA-N -1 3 241.254 1.216 50 0 BDAAHM O=C(NCc1cc2ccccc2[nH]1)c1cn[n-]n1 ZINC000065609429 182249349 /nfs/dbraw/zinc/24/93/49/182249349.db2.gz XVFPSKAYAGTDPQ-UHFFFAOYSA-N -1 3 241.254 1.216 50 0 BDAAHM O=C(N[O-])Nc1ccc(Br)cc1 ZINC000000396739 182279896 /nfs/dbraw/zinc/27/98/96/182279896.db2.gz QFELVVGTIKGYJL-UHFFFAOYSA-N -1 3 231.049 1.960 50 0 in-vivo BDAAHM O=C(Nc1ccccc1[O-])c1ccc[n+]([O-])c1 ZINC000022024234 182380819 /nfs/dbraw/zinc/38/08/19/182380819.db2.gz PUQXZNIXJDNPEI-UHFFFAOYSA-N -1 3 230.223 1.278 50 0 BDAAHM O=c1[nH]c(=S)[n-]nc1-c1ccccc1 ZINC000012377770 183009868 /nfs/dbraw/zinc/00/98/68/183009868.db2.gz WAQGGKJKDGJEEA-UHFFFAOYSA-N -1 3 205.242 1.121 50 0 BDAAHM [O-]c1cnc2ccccc2c1CN1CCOCC1 ZINC000019787112 183305758 /nfs/dbraw/zinc/30/57/58/183305758.db2.gz VBAXUMQUBLRYRQ-UHFFFAOYSA-N -1 3 244.294 1.773 50 0 BDAAHM CCCOCC(=O)Nc1ccc([O-])cc1F ZINC000097083426 169307857 /nfs/dbraw/zinc/30/78/57/169307857.db2.gz XPHZIOPAGWCMBH-UHFFFAOYSA-N -1 3 227.235 1.896 50 0 BDAAHM c1nc(-c2cn[n-]n2)n(CC2CCCCC2)n1 ZINC000096162166 183525670 /nfs/dbraw/zinc/52/56/70/183525670.db2.gz WACATJCAJUXJCT-UHFFFAOYSA-N -1 3 232.291 1.644 50 0 BDAAHM O=S(=O)([N-]C1CCCC1)c1cccs1 ZINC000000241694 383848710 /nfs/dbraw/zinc/84/87/10/383848710.db2.gz ZGQWSZCOYMSXHW-UHFFFAOYSA-N -1 3 231.342 1.969 50 0 BDAAHM [O-]c1cc(O)cc(O)c1Br ZINC000001609435 383911787 /nfs/dbraw/zinc/91/17/87/383911787.db2.gz RGVMEFXEWVKCLS-UHFFFAOYSA-N -1 3 205.007 1.566 50 0 BDAAHM O=C1[N-]c2c(cccc2C(F)(F)F)C1=O ZINC000002487385 383965632 /nfs/dbraw/zinc/96/56/32/383965632.db2.gz MXLDJTXXAYVWDF-UHFFFAOYSA-N -1 3 215.130 1.840 50 0 in-vivo BDAAHM CN(C)C[C@H](Oc1ccc(Cl)cc1)C(=O)[O-] ZINC000003683812 384023233 /nfs/dbraw/zinc/02/32/33/384023233.db2.gz YLSIJOCNWGAODF-JTQLQIEISA-N -1 3 243.690 1.734 50 0 BDAAHM c1cn(-c2ccc(-c3nnn[n-]3)cc2)cn1 ZINC000004002549 384037259 /nfs/dbraw/zinc/03/72/59/384037259.db2.gz WHAKQPDVCLWKOT-UHFFFAOYSA-N -1 3 212.216 1.052 50 0 BDAAHM c1cn(-c2ccc(-c3nn[n-]n3)cc2)cn1 ZINC000004002549 384037261 /nfs/dbraw/zinc/03/72/61/384037261.db2.gz WHAKQPDVCLWKOT-UHFFFAOYSA-N -1 3 212.216 1.052 50 0 BDAAHM O=C(Nc1nncs1)c1ccc([O-])cc1 ZINC000019836577 384544838 /nfs/dbraw/zinc/54/48/38/384544838.db2.gz SJVYEFHMTWKRCL-UHFFFAOYSA-N -1 3 221.241 1.496 50 0 BDAAHM O=C1[N-]c2c(cccc2OC(F)(F)F)C1=O ZINC000022173309 384742726 /nfs/dbraw/zinc/74/27/26/384742726.db2.gz JDVUYYNGNVYMKQ-UHFFFAOYSA-N -1 3 231.129 1.720 50 0 BDAAHM O=c1[n-]c(=O)n([C@H]2C=CCCC2)cc1Cl ZINC000085253227 384768306 /nfs/dbraw/zinc/76/83/06/384768306.db2.gz ZHZOBVNMXRPPOY-ZETCQYMHSA-N -1 3 226.663 1.471 50 0 BDAAHM CCc1ccc(Nc2cnnc(=O)[n-]2)cc1 ZINC000011991490 384836043 /nfs/dbraw/zinc/83/60/43/384836043.db2.gz QIUGPJMPCQRQGF-UHFFFAOYSA-N -1 3 216.244 1.471 50 0 BDAAHM O=C([O-])[C@@H]1NCCc2cc(Cl)ccc21 ZINC000086014505 384981619 /nfs/dbraw/zinc/98/16/19/384981619.db2.gz CRFVGSIDJSTEOE-SECBINFHSA-N -1 3 211.648 1.611 50 0 BDAAHM CC(C)c1ccc([O-])c(C(=O)N2CCOCC2)c1 ZINC000058231550 384988583 /nfs/dbraw/zinc/98/85/83/384988583.db2.gz UIJXJUFZHLTRHO-UHFFFAOYSA-N -1 3 249.310 1.988 50 0 BDAAHM O=S(=O)([N-]CC1CCC1)c1cccs1 ZINC000030360198 385019870 /nfs/dbraw/zinc/01/98/70/385019870.db2.gz LGASNOKDDNNFQR-UHFFFAOYSA-N -1 3 231.342 1.827 50 0 BDAAHM Cc1cccc([C@@H]2NC(=O)[N-]C2=O)c1C ZINC000061569584 385122992 /nfs/dbraw/zinc/12/29/92/385122992.db2.gz WHGQHVIUBPUQLE-VIFPVBQESA-N -1 3 204.229 1.184 50 0 BDAAHM O=C([O-])CC1Sc2nc3ccccc3n2C1=O ZINC000000120370 385232645 /nfs/dbraw/zinc/23/26/45/385232645.db2.gz GVPRGOHUMITGHS-QMMMGPOBSA-N -1 3 248.263 1.626 50 0 BDAAHM CC(C)(C)OCCn1cc(Cl)c(=O)[n-]c1=O ZINC000096494632 385234516 /nfs/dbraw/zinc/23/45/16/385234516.db2.gz QJVJPBHPZVXIJT-UHFFFAOYSA-N -1 3 246.694 1.005 50 0 BDAAHM COC(=O)c1ccc(N)c(Cl)c1[O-] ZINC000146416564 385320748 /nfs/dbraw/zinc/32/07/48/385320748.db2.gz BDSLMUXDNFHBIQ-UHFFFAOYSA-N -1 3 201.609 1.414 50 0 BDAAHM CC(=O)c1ccccc1[N-]S(=O)(=O)N(C)C ZINC000020257953 385454696 /nfs/dbraw/zinc/45/46/96/385454696.db2.gz DBAMCNHLCRXHGA-UHFFFAOYSA-N -1 3 242.300 1.108 50 0 BDAAHM C[N-]S(=O)(=O)c1cc(C)ccc1F ZINC000032401680 387042459 /nfs/dbraw/zinc/04/24/59/387042459.db2.gz CYOKWAPLPKRTLR-UHFFFAOYSA-N -1 3 203.238 1.042 50 0 BDAAHM O=C([O-])c1ccc(NC2=NCCC2)cc1 ZINC000073647462 387126618 /nfs/dbraw/zinc/12/66/18/387126618.db2.gz DRNRLINOMGTASW-UHFFFAOYSA-N -1 3 204.229 1.989 50 0 BDAAHM CCc1ccccc1NC(=O)c1nc[n-]n1 ZINC000005686813 387234790 /nfs/dbraw/zinc/23/47/90/387234790.db2.gz UBUDFKPFTGXYGV-UHFFFAOYSA-N -1 3 216.244 1.619 50 0 BDAAHM CCC(N)(CC)c1nc(C(F)F)cc(=O)[n-]1 ZINC000070948638 388441486 /nfs/dbraw/zinc/44/14/86/388441486.db2.gz AYVDAAWIVOXIJK-UHFFFAOYSA-N -1 3 231.246 1.682 50 0 BDAAHM CCc1c(C)nc(C2(N)CCCC2)[n-]c1=O ZINC000070953244 388442082 /nfs/dbraw/zinc/44/20/82/388442082.db2.gz JHODPFBMNUMGNS-UHFFFAOYSA-N -1 3 221.304 1.369 50 0 BDAAHM Cc1ccc([O-])c(C(=O)N[C@]2(C)CCCOC2)c1 ZINC000221709142 134326280 /nfs/dbraw/zinc/32/62/80/134326280.db2.gz LLPDKLDGJRHVBR-CQSZACIVSA-N -1 3 249.310 2.000 50 0 BDAAHM CC(C)NS(=O)(=O)c1ccc([O-])cc1 ZINC000019733477 167129637 /nfs/dbraw/zinc/12/96/37/167129637.db2.gz YEOBZRKHWNKLFZ-UHFFFAOYSA-N -1 3 215.274 1.079 50 0 BDAAHM CC(C)NC(=O)[C@H]1CC(c2ccccc2[O-])=NO1 ZINC000004505226 167084420 /nfs/dbraw/zinc/08/44/20/167084420.db2.gz UOWUJHYWOMFXSZ-GFCCVEGCSA-N -1 3 248.282 1.410 50 0 BDAAHM C[C@@H]1CC[C@@H](O)CN1Cc1cccc(C(=O)[O-])c1 ZINC000399316842 411034003 /nfs/dbraw/zinc/03/40/03/411034003.db2.gz TUPHLINVTJABGZ-ZWNOBZJWSA-N -1 3 249.310 1.730 50 0 BDAAHM CCOC(=O)c1cnn2ccc([O-])cc12 ZINC000095628510 170304663 /nfs/dbraw/zinc/30/46/63/170304663.db2.gz DEPKHKBDTJZIFB-UHFFFAOYSA-N -1 3 206.201 1.217 50 0 BDAAHM CC[C@H](C)C(=O)Nc1ccc2c(c1)C(=O)[N-]C2=O ZINC000002875548 171255468 /nfs/dbraw/zinc/25/54/68/171255468.db2.gz OEOLCNIATDFEEU-ZETCQYMHSA-N -1 3 246.266 1.555 50 0 BDAAHM CN(C)c1ccc(NC(=O)c2nc[n-]n2)cc1 ZINC000005686950 172556300 /nfs/dbraw/zinc/55/63/00/172556300.db2.gz BSMHEPILDQOKAK-UHFFFAOYSA-N -1 3 231.259 1.123 50 0 BDAAHM CN1CCN(CCC(=O)[O-])[C@@H](c2ccccc2)C1 ZINC000020563726 173078348 /nfs/dbraw/zinc/07/83/48/173078348.db2.gz ZKOJXYVCSPBXQW-CYBMUJFWSA-N -1 3 248.326 1.450 50 0 BDAAHM COc1ccccc1NC(=O)c1nc[n-]n1 ZINC000005729876 175336815 /nfs/dbraw/zinc/33/68/15/175336815.db2.gz WEOSNDYHFMTWJK-UHFFFAOYSA-N -1 3 218.216 1.066 50 0 BDAAHM C[C@@H](OCc1ccccc1)[C@@H](N)C(=O)[O-] ZINC000000402726 176003372 /nfs/dbraw/zinc/00/33/72/176003372.db2.gz ONOURAAVVKGJNM-PSASIEDQSA-N -1 3 209.245 1.004 50 0 BDAAHM C[C@@H]1CN(CCC(=O)[O-])Cc2ccccc2O1 ZINC000299762567 176285732 /nfs/dbraw/zinc/28/57/32/176285732.db2.gz XHASICXSPPXOAA-SNVBAGLBSA-N -1 3 235.283 1.744 50 0 BDAAHM C[C@H]1CN(CC(=O)[O-])Cc2ccccc2O1 ZINC000299757828 177243413 /nfs/dbraw/zinc/24/34/13/177243413.db2.gz KATXDFZPIBJHDS-VIFPVBQESA-N -1 3 221.256 1.354 50 0 BDAAHM CN1CCN(c2ccc(F)cc2)C[C@H]1C(=O)[O-] ZINC000245224595 324199361 /nfs/dbraw/zinc/19/93/61/324199361.db2.gz ZJXIGZPJUCWWLO-NSHDSACASA-N -1 3 238.262 1.031 50 0 BDAAHM Cc1noc(C)c1CN[C@H](C)[C@@H](C)C(=O)[O-] ZINC000086302724 487497186 /nfs/dbraw/zinc/49/71/86/487497186.db2.gz OQWYVBHLKQMZBB-RNFRBKRXSA-N -1 3 226.276 1.490 50 0 BDAAHM Cn1nccc1-c1oc2ccccc2c(=O)c1[O-] ZINC000071785106 487589305 /nfs/dbraw/zinc/58/93/05/487589305.db2.gz IZBSAIHNFAKOMF-UHFFFAOYSA-N -1 3 242.234 1.899 50 0 BDAAHM CC(C)(c1ccccc1)[C@H]1NC(=O)[N-]C1=O ZINC000526059826 361738437 /nfs/dbraw/zinc/73/84/37/361738437.db2.gz PPRUFSHRYITKAW-VIFPVBQESA-N -1 3 218.256 1.172 50 0 BDAAHM Cc1ccc(-c2cc(=O)[n-]c(N)n2)cc1 ZINC000016857685 178317550 /nfs/dbraw/zinc/31/75/50/178317550.db2.gz FXEGZLMWILMFIJ-UHFFFAOYSA-N -1 3 201.229 1.328 50 0 BDAAHM Cc1ccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)c([O-])c1 ZINC000012914147 178399346 /nfs/dbraw/zinc/39/93/46/178399346.db2.gz VZDMHRBKEKXCBE-QWRGUYRKSA-N -1 3 249.310 1.950 50 0 BDAAHM N[C@H](C(=O)[O-])c1ccc(Cl)c(F)c1 ZINC000002528431 342722982 /nfs/dbraw/zinc/72/29/82/342722982.db2.gz BPNNVLOEKGJJJI-ZETCQYMHSA-N -1 3 203.600 1.564 50 0 biogenic BDAAHM O=c1[n-]c(=O)c(-c2nc3ccccc3s2)c[nH]1 ZINC000003394274 342732924 /nfs/dbraw/zinc/73/29/24/342732924.db2.gz PRNNWWCWXKDWEX-UHFFFAOYSA-N -1 3 245.263 1.340 50 0 BDAAHM C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)[N-]C1=O ZINC000003410590 342733183 /nfs/dbraw/zinc/73/31/83/342733183.db2.gz ROSLVZUWIGWQNX-ZDUSSCGKSA-N -1 3 230.267 1.230 50 0 BDAAHM O=C([O-])[C@@H]1CCCCN1Cc1cccnc1 ZINC000008699123 342802340 /nfs/dbraw/zinc/80/23/40/342802340.db2.gz ACECDLPKCIEZPM-NSHDSACASA-N -1 3 220.272 1.521 50 0 BDAAHM CCc1nc(-c2ccccc2)cc(=O)[n-]1 ZINC000013108275 342863588 /nfs/dbraw/zinc/86/35/88/342863588.db2.gz CEYSKKBCEBTBFF-UHFFFAOYSA-N -1 3 200.241 1.999 50 0 BDAAHM COC(=O)Cc1ccc([O-])c(Br)c1 ZINC000013379645 342866853 /nfs/dbraw/zinc/86/68/53/342866853.db2.gz FYKFTMDYVSKEGK-UHFFFAOYSA-N -1 3 245.072 1.870 50 0 BDAAHM Cc1ccc([O-])c(C(=O)NC2=NCCS2)c1 ZINC000048231264 342949535 /nfs/dbraw/zinc/94/95/35/342949535.db2.gz WJLACAGYHOVDHM-UHFFFAOYSA-N -1 3 236.296 1.533 50 0 BDAAHM O=C([O-])[C@H]1CCN(Cc2ccccc2F)C1 ZINC000020357919 342983652 /nfs/dbraw/zinc/98/36/52/342983652.db2.gz IAAKRUBVWRZCCO-JTQLQIEISA-N -1 3 223.247 1.732 50 0 BDAAHM N[C@@H](CC(=O)[O-])c1cc(Cl)cs1 ZINC000044195891 349760238 /nfs/dbraw/zinc/76/02/38/349760238.db2.gz UDYZFBYIZVGGDU-YFKPBYRVSA-N -1 3 205.666 1.876 50 0 BDAAHM O=c1cc(-c2cccnc2)[nH]c(=S)[n-]1 ZINC000026420762 343104921 /nfs/dbraw/zinc/10/49/21/343104921.db2.gz NYXRBRUQEKMUNM-UHFFFAOYSA-N -1 3 205.242 1.494 50 0 BDAAHM COc1cc(C=O)c([O-])cc1Br ZINC000039213168 343387023 /nfs/dbraw/zinc/38/70/23/343387023.db2.gz GOESFKNCRQYFCU-UHFFFAOYSA-N -1 3 231.045 1.976 50 0 BDAAHM N[C@@H](C(=O)[O-])c1ccc(F)c(F)c1F ZINC000039712906 343392162 /nfs/dbraw/zinc/39/21/62/343392162.db2.gz YRRPRLBVWKKJLS-SSDOTTSWSA-N -1 3 205.135 1.188 50 0 BDAAHM CS[C@@H](C)C(=O)Nc1ncccc1[O-] ZINC000033221378 343969961 /nfs/dbraw/zinc/96/99/61/343969961.db2.gz SVSFLUUCGDOVRZ-LURJTMIESA-N -1 3 212.274 1.477 50 0 BDAAHM O=C(Nc1cc(F)ccc1[O-])c1cc[nH]n1 ZINC000174884135 345896815 /nfs/dbraw/zinc/89/68/15/345896815.db2.gz WJHAVICDHBXTCF-UHFFFAOYSA-N -1 3 221.191 1.507 50 0 BDAAHM Cc1cccc([O-])c1NC(=O)c1ccon1 ZINC000097048556 179162160 /nfs/dbraw/zinc/16/21/60/179162160.db2.gz NSGVJGOSTDVZLA-UHFFFAOYSA-N -1 3 218.212 1.941 50 0 BDAAHM CCCCS(=O)(=O)[N-]c1cn(C)nc1C ZINC000014248786 362848959 /nfs/dbraw/zinc/84/89/59/362848959.db2.gz UNLLOOLIMXMTOB-UHFFFAOYSA-N -1 3 231.321 1.270 50 0 BDAAHM Cc1nnc2sc(-c3ccc(N)cc3[O-])nn12 ZINC000019702731 180450679 /nfs/dbraw/zinc/45/06/79/180450679.db2.gz XTCOBHXVHDIGJQ-UHFFFAOYSA-N -1 3 247.283 1.449 50 0 BDAAHM CO[N-]C(=O)CCOc1ccc(C)c(C)c1 ZINC000045056099 352559683 /nfs/dbraw/zinc/55/96/83/352559683.db2.gz RAWZHWNMXNPTJV-UHFFFAOYSA-N -1 3 223.272 1.750 50 0 BDAAHM NC(=O)CSc1n[n-]c(-c2cccs2)n1 ZINC000006473128 181240145 /nfs/dbraw/zinc/24/01/45/181240145.db2.gz SRPATZGMIVGNCJ-UHFFFAOYSA-N -1 3 240.313 1.111 50 0 BDAAHM C[C@@H]1CCO[C@H]1C(=O)Nc1cc([O-])cc(F)c1 ZINC000095979233 538612115 /nfs/dbraw/zinc/61/21/15/538612115.db2.gz NKBXWWFLZJQBHE-RDDDGLTNSA-N -1 3 239.246 1.895 50 0 BDAAHM NC(=S)Nc1cc(Cl)ccc1[O-] ZINC000004536389 181319849 /nfs/dbraw/zinc/31/98/49/181319849.db2.gz OSHLYWNKLYGHQH-UHFFFAOYSA-N -1 3 202.666 1.701 50 0 BDAAHM NC(=S)Nc1ccc(Br)cc1[O-] ZINC000141848441 181319885 /nfs/dbraw/zinc/31/98/85/181319885.db2.gz ZZZPLAFVUUMOLF-UHFFFAOYSA-N -1 3 247.117 1.810 50 0 BDAAHM NC1(c2nc3c(c(=O)[n-]2)CCCCC3)CCCC1 ZINC000071804036 181334758 /nfs/dbraw/zinc/33/47/58/181334758.db2.gz RTMLMPUSCGTGAO-UHFFFAOYSA-N -1 3 247.342 1.767 50 0 BDAAHM O=C([N-]C1=NCCS1)[C@H]1C[C@H]2CC[C@@H]1C2 ZINC000004155861 182093626 /nfs/dbraw/zinc/09/36/26/182093626.db2.gz HTYLXNMMALQHHI-YIZRAAEISA-N -1 3 224.329 1.642 50 0 BDAAHM O=C(NCC(F)(F)F)c1ccc([O-])cc1 ZINC000019838984 182124820 /nfs/dbraw/zinc/12/48/20/182124820.db2.gz PZEGPNCTRXXCPP-UHFFFAOYSA-N -1 3 219.162 1.684 50 0 BDAAHM O=C(NCc1cccnc1)c1ccccc1[O-] ZINC000000036231 182260827 /nfs/dbraw/zinc/26/08/27/182260827.db2.gz LLHYIXXSXIVIEP-UHFFFAOYSA-N -1 3 228.251 1.717 50 0 BDAAHM O=C(Nc1cccc(Cl)c1)c1nc[n-]n1 ZINC000005731012 182367816 /nfs/dbraw/zinc/36/78/16/182367816.db2.gz GLVISGZDNRBALU-UHFFFAOYSA-N -1 3 222.635 1.710 50 0 BDAAHM CCC[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000013938522 169272315 /nfs/dbraw/zinc/27/23/15/169272315.db2.gz SZAMPFSSIQTIMN-UHFFFAOYSA-N -1 3 235.255 1.653 50 0 BDAAHM FC(F)(F)c1ccc(-c2nnn[n-]2)cc1 ZINC000000105883 383828094 /nfs/dbraw/zinc/82/80/94/383828094.db2.gz CCVCHQBLMDMSNN-UHFFFAOYSA-N -1 3 214.150 1.886 50 0 BDAAHM FC(F)(F)c1ccc(-c2nn[n-]n2)cc1 ZINC000000105883 383828096 /nfs/dbraw/zinc/82/80/96/383828096.db2.gz CCVCHQBLMDMSNN-UHFFFAOYSA-N -1 3 214.150 1.886 50 0 BDAAHM O=C([N-]c1nncs1)c1cccs1 ZINC000000320016 383853986 /nfs/dbraw/zinc/85/39/86/383853986.db2.gz QWIIHSJKZGHOLX-UHFFFAOYSA-N -1 3 211.271 1.852 50 0 BDAAHM O=C1[N-]c2c(cccc2Br)C1=O ZINC000003037953 383997332 /nfs/dbraw/zinc/99/73/32/383997332.db2.gz OCVKSIWBTJCXPV-UHFFFAOYSA-N -1 3 226.029 1.584 50 0 BDAAHM O=c1[nH]c(=S)[n-]c2c1cnn2-c1ccccc1 ZINC000003379406 384009886 /nfs/dbraw/zinc/00/98/86/384009886.db2.gz GQGJEOSQNGTTOM-UHFFFAOYSA-N -1 3 244.279 1.398 50 0 BDAAHM Cc1cc(=O)[n-]c(-c2ccc(N)cc2)n1 ZINC000038342413 384080908 /nfs/dbraw/zinc/08/09/08/384080908.db2.gz MORZWQNHAIEWLM-UHFFFAOYSA-N -1 3 201.229 1.328 50 0 BDAAHM Cc1ccc(O)c([N-]S(C)(=O)=O)c1 ZINC000000383779 384162959 /nfs/dbraw/zinc/16/29/59/384162959.db2.gz OVHWFHUMTTZMQW-UHFFFAOYSA-N -1 3 201.247 1.072 50 0 BDAAHM NCc1cc(C(=O)Nc2ccccc2[O-])ccn1 ZINC000095883661 384404692 /nfs/dbraw/zinc/40/46/92/384404692.db2.gz QZRAKMPPKCNOQD-UHFFFAOYSA-N -1 3 243.266 1.498 50 0 BDAAHM COC[C@@H](C)NC(=O)c1cc(C)ccc1[O-] ZINC000019838188 384545768 /nfs/dbraw/zinc/54/57/68/384545768.db2.gz BYEAPSZPOBDSQL-SECBINFHSA-N -1 3 223.272 1.465 50 0 BDAAHM CO[C@H](C)C(=O)Nc1ccc([O-])cc1F ZINC000097082207 384701217 /nfs/dbraw/zinc/70/12/17/384701217.db2.gz OLJIHKXGMXFNJT-ZCFIWIBFSA-N -1 3 213.208 1.505 50 0 BDAAHM CC[C@@H](C)[C@]1(CC)C(=O)[N-]C(=O)N=C1N ZINC000013787635 384868477 /nfs/dbraw/zinc/86/84/77/384868477.db2.gz QLKBWHMZCWBCBD-LDWIPMOCSA-N -1 3 211.265 1.036 50 0 BDAAHM CSc1nc2cc(C)n(C)c2c(=O)[n-]1 ZINC000057352379 384944227 /nfs/dbraw/zinc/94/42/27/384944227.db2.gz IJPFHIKVHGFZFH-UHFFFAOYSA-N -1 3 209.274 1.292 50 0 BDAAHM CC(=O)CC[C@@]1(c2ccccc2)NC(=O)[N-]C1=O ZINC000061966035 385010114 /nfs/dbraw/zinc/01/01/14/385010114.db2.gz GEEIXYVHFGQLNB-ZDUSSCGKSA-N -1 3 246.266 1.091 50 0 BDAAHM Cc1nonc1[N-]C(=O)c1cc(F)cc(F)c1 ZINC000058504250 385010628 /nfs/dbraw/zinc/01/06/28/385010628.db2.gz PGXUDHBGMUBFHB-UHFFFAOYSA-N -1 3 239.181 1.909 50 0 BDAAHM CC(C)(S)[C@@H](Nc1ccncc1)C(=O)[O-] ZINC000006693084 387611899 /nfs/dbraw/zinc/61/18/99/387611899.db2.gz LZDSGOXJZBKXKE-QMMMGPOBSA-N -1 3 226.301 1.655 50 0 BDAAHM Cc1cc(C(=O)[N-]c2nccs2)on1 ZINC000006789064 387897756 /nfs/dbraw/zinc/89/77/56/387897756.db2.gz DEHMKVOHIYFTML-UHFFFAOYSA-N -1 3 209.230 1.692 50 0 BDAAHM CC(C)(N)c1nc(C(F)(F)F)cc(=O)[n-]1 ZINC000070948588 388441257 /nfs/dbraw/zinc/44/12/57/388441257.db2.gz GIBZZWQSPUMCPL-UHFFFAOYSA-N -1 3 221.182 1.395 50 0 BDAAHM O=C([O-])c1ccc([C@@H]2CNCCO2)cc1 ZINC000082238056 388432358 /nfs/dbraw/zinc/43/23/58/388432358.db2.gz CUYZHOFYGRTEIN-JTQLQIEISA-N -1 3 207.229 1.046 50 0 BDAAHM CCOc1cc(C(=O)[N-]c2cc(C)on2)ncn1 ZINC000225530953 388835514 /nfs/dbraw/zinc/83/55/14/388835514.db2.gz MTZQFGVPUJPJIB-UHFFFAOYSA-N -1 3 248.242 1.424 50 0 BDAAHM Cc1cc(=O)[n-]c(N2CCC[C@@H](C)C2)n1 ZINC000005625823 132317669 /nfs/dbraw/zinc/31/76/69/132317669.db2.gz UYDSORRDUGJICD-MRVPVSSYSA-N -1 3 207.277 1.315 50 0 BDAAHM CC(C)Oc1ccc(-c2cc(=O)[n-]c(=O)[nH]2)cc1 ZINC000000288928 167289006 /nfs/dbraw/zinc/28/90/06/167289006.db2.gz GDHADDHFZFNEAF-UHFFFAOYSA-N -1 3 246.266 1.517 50 0 BDAAHM CC(C)Oc1cccc([C@@H](N)C(=O)[O-])c1 ZINC000040666574 167309015 /nfs/dbraw/zinc/30/90/15/167309015.db2.gz ZOJTWYBZFJXFFK-SNVBAGLBSA-N -1 3 209.245 1.558 50 0 BDAAHM C[C@@H](OCC1CC1)C(=O)Nc1ncccc1[O-] ZINC000049136933 411226519 /nfs/dbraw/zinc/22/65/19/411226519.db2.gz GDCFTZOVVMKZHD-MRVPVSSYSA-N -1 3 236.271 1.541 50 0 BDAAHM CCNc1nc(C(F)(F)F)cc(=O)[n-]1 ZINC000012336362 170176227 /nfs/dbraw/zinc/17/62/27/170176227.db2.gz VHQNYFFWCONHLT-UHFFFAOYSA-N -1 3 207.155 1.221 50 0 BDAAHM CCOC(=O)CCNC(=O)c1ccc([O-])cc1 ZINC000041681405 170208881 /nfs/dbraw/zinc/20/88/81/170208881.db2.gz JAOPURNEWDTQBI-UHFFFAOYSA-N -1 3 237.255 1.075 50 0 BDAAHM CCOC(=O)CCNC(=O)c1cccc([O-])c1 ZINC000041681394 170209583 /nfs/dbraw/zinc/20/95/83/170209583.db2.gz PCSIDEKHPHIRCJ-UHFFFAOYSA-N -1 3 237.255 1.075 50 0 BDAAHM CCOC(=O)[C@@H](C)c1c(C)[nH]c(=S)[n-]c1=O ZINC000008671264 170248902 /nfs/dbraw/zinc/24/89/02/170248902.db2.gz XJBQOZRPSGZHPV-YFKPBYRVSA-N -1 3 242.300 1.408 50 0 BDAAHM CCOC(=O)c1c[n-]c2onc(C)c2c1=O ZINC000013464098 170302914 /nfs/dbraw/zinc/30/29/14/170302914.db2.gz JPLHVMJHJQXEQM-UHFFFAOYSA-N -1 3 222.200 1.414 50 0 BDAAHM CCOC(=O)c1cnc2o[n-]c(C)c-2c1=O ZINC000013464098 170302916 /nfs/dbraw/zinc/30/29/16/170302916.db2.gz JPLHVMJHJQXEQM-UHFFFAOYSA-N -1 3 222.200 1.414 50 0 BDAAHM CCOC(=O)c1n[n-]c2nc(F)ccc21 ZINC000077024752 170305603 /nfs/dbraw/zinc/30/56/03/170305603.db2.gz MXCSKBGTKKSUDF-UHFFFAOYSA-N -1 3 209.180 1.274 50 0 BDAAHM CCOC(=O)c1nnc(-c2ccccc2)[n-]1 ZINC000006655930 170309624 /nfs/dbraw/zinc/30/96/24/170309624.db2.gz VKPREIBEFAUPBD-UHFFFAOYSA-N -1 3 217.228 1.648 50 0 BDAAHM CCOC(=O)c1nc(-c2ccccc2)n[n-]1 ZINC000006655930 170309625 /nfs/dbraw/zinc/30/96/25/170309625.db2.gz VKPREIBEFAUPBD-UHFFFAOYSA-N -1 3 217.228 1.648 50 0 BDAAHM CCc1nnsc1C(=O)[N-]c1cnns1 ZINC000191284630 172070733 /nfs/dbraw/zinc/07/07/33/172070733.db2.gz FJULGYFVZVNHHK-UHFFFAOYSA-N -1 3 241.301 1.204 50 0 BDAAHM C[N-]S(=O)(=O)c1cc(Cl)ccc1F ZINC000077336343 173408869 /nfs/dbraw/zinc/40/88/69/173408869.db2.gz PGTCMUQOZPBLNV-UHFFFAOYSA-N -1 3 223.656 1.387 50 0 BDAAHM COCCN(C)C(=O)c1ccc(OC)cc1[O-] ZINC000042350659 174273841 /nfs/dbraw/zinc/27/38/41/174273841.db2.gz SSKUFRDPGBCNPU-UHFFFAOYSA-N -1 3 239.271 1.119 50 0 BDAAHM COc1ccc(Cn2[n-]ccc2=N)c(OC)c1 ZINC000008344808 175123298 /nfs/dbraw/zinc/12/32/98/175123298.db2.gz GTKQOGNOPDLSRT-UHFFFAOYSA-N -1 3 233.271 1.361 50 0 BDAAHM COc1ccc(NC(=O)c2cnn[n-]2)cc1F ZINC000048937125 175148300 /nfs/dbraw/zinc/14/83/00/175148300.db2.gz QDIWVPOPGRTLEC-UHFFFAOYSA-N -1 3 236.206 1.205 50 0 BDAAHM COc1ccc(NC(=O)c2c[n-]nn2)cc1F ZINC000048937125 175148301 /nfs/dbraw/zinc/14/83/01/175148301.db2.gz QDIWVPOPGRTLEC-UHFFFAOYSA-N -1 3 236.206 1.205 50 0 BDAAHM COc1ccc(NC(=O)c2cn[n-]n2)cc1F ZINC000048937125 175148302 /nfs/dbraw/zinc/14/83/02/175148302.db2.gz QDIWVPOPGRTLEC-UHFFFAOYSA-N -1 3 236.206 1.205 50 0 BDAAHM COc1ccc(OC)c(CN[C@@H](C)C(=O)[O-])c1 ZINC000035388569 175165977 /nfs/dbraw/zinc/16/59/77/175165977.db2.gz XBNQSQIXTOYGKF-QMMMGPOBSA-N -1 3 239.271 1.267 50 0 BDAAHM COc1ccc([C@@H](N)C(=O)[O-])cc1Cl ZINC000003676836 175179182 /nfs/dbraw/zinc/17/91/82/175179182.db2.gz FOSCCJQLVQVWDM-MRVPVSSYSA-N -1 3 215.636 1.433 50 0 BDAAHM COc1ccc([C@H]2NC(=O)[N-]C2=O)cc1Cl ZINC000059914413 175198267 /nfs/dbraw/zinc/19/82/67/175198267.db2.gz CHTMUGXSILRLJZ-MRVPVSSYSA-N -1 3 240.646 1.229 50 0 BDAAHM COc1ccc2ncc(C(=O)[O-])c(N)c2c1 ZINC000012296443 175229672 /nfs/dbraw/zinc/22/96/72/175229672.db2.gz GCQXPAGPGGXAAD-UHFFFAOYSA-N -1 3 218.212 1.524 50 0 biogenic BDAAHM COc1cccc(C(=O)N2CCC2)c1[O-] ZINC000012973379 175243368 /nfs/dbraw/zinc/24/33/68/175243368.db2.gz KRMNLXVKSAPCSP-UHFFFAOYSA-N -1 3 207.229 1.247 50 0 BDAAHM C[C@@H]1CCCCN1C(=O)c1ccc2n[n-]nc2c1 ZINC000024760029 176069914 /nfs/dbraw/zinc/06/99/14/176069914.db2.gz KULDYXAKNMUHNH-SECBINFHSA-N -1 3 244.298 1.973 50 0 BDAAHM CC(=O)Nc1cccc(NC(C)=O)c1[O-] ZINC000032149779 487683731 /nfs/dbraw/zinc/68/37/31/487683731.db2.gz UCWSGQMPMPPMHW-UHFFFAOYSA-N -1 3 208.217 1.309 50 0 BDAAHM O=C([O-])[C@H](F)C1CCN(C2CC2)CC1 ZINC000307016019 566277608 /nfs/dbraw/zinc/27/76/08/566277608.db2.gz QQVALEBTZLCAGC-SECBINFHSA-N -1 3 201.241 1.284 50 0 BDAAHM C[C@@H]1OCC[C@@H]1NCc1ccc(C(=O)[O-])o1 ZINC000134530124 711516542 /nfs/dbraw/zinc/51/65/42/711516542.db2.gz MFGJRZLPOLIESK-CBAPKCEASA-N -1 3 225.244 1.245 50 0 BDAAHM Oc1cccc(SCCCc2nnn[n-]2)c1 ZINC000585118889 972149675 /nfs/dbraw/zinc/14/96/75/972149675.db2.gz GVXVZONYIMNCSG-UHFFFAOYSA-N -1 3 236.300 1.630 50 0 BDAAHM Oc1cccc(SCCCc2nn[n-]n2)c1 ZINC000585118889 972149685 /nfs/dbraw/zinc/14/96/85/972149685.db2.gz GVXVZONYIMNCSG-UHFFFAOYSA-N -1 3 236.300 1.630 50 0 BDAAHM CC[C@H](C)Cc1nc(-c2cnc(C)[n-]c2=O)n[nH]1 ZINC000822620079 968532422 /nfs/dbraw/zinc/53/24/22/968532422.db2.gz YLHLGNPPTXPRRU-ZETCQYMHSA-N -1 3 247.302 1.864 50 0 BDAAHM CCc1c(C)nc([C@](C)(N)CC)[n-]c1=O ZINC000070948769 398142492 /nfs/dbraw/zinc/14/24/92/398142492.db2.gz SKCJYXKKFAZHCF-LLVKDONJSA-N -1 3 209.293 1.225 50 0 BDAAHM CC1(C)CO[C@@]([O-])(C(F)(F)F)CC1=O ZINC000000082200 342673565 /nfs/dbraw/zinc/67/35/65/342673565.db2.gz MFAVICJVOGMJEP-SSDOTTSWSA-N -1 3 212.167 1.253 50 0 BDAAHM O=C1[N-]C(=O)[C@@]2(CCCc3ccccc32)N1 ZINC000000124610 342675727 /nfs/dbraw/zinc/67/57/27/342675727.db2.gz OZYWLMZRNIFQPM-LBPRGKRZSA-N -1 3 216.240 1.058 50 0 BDAAHM COc1cc(-c2ccccc2[O-])ncn1 ZINC000000209735 342680386 /nfs/dbraw/zinc/68/03/86/342680386.db2.gz PSYHDLXCTLOFBM-UHFFFAOYSA-N -1 3 202.213 1.858 50 0 BDAAHM COC(=O)Cc1cc(=O)oc2c(C)c([O-])ccc12 ZINC000001237926 342698597 /nfs/dbraw/zinc/69/85/97/342698597.db2.gz WMUYFTOUXUEMBV-UHFFFAOYSA-N -1 3 248.234 1.523 50 0 BDAAHM Cc1ccc2c(c1Br)C(=O)C(=O)[N-]2 ZINC000001807044 342712723 /nfs/dbraw/zinc/71/27/23/342712723.db2.gz DKAVQCARZCYRIS-UHFFFAOYSA-N -1 3 240.056 1.892 50 0 in-vitro BDAAHM O=c1[n-]c(=O)c(-c2cccc(Cl)c2)c[nH]1 ZINC000002538946 342723308 /nfs/dbraw/zinc/72/33/08/342723308.db2.gz HFXXQRPANOVMOY-UHFFFAOYSA-N -1 3 222.631 1.384 50 0 BDAAHM Cc1cc2c(c(Br)c1)[N-]C(=O)C2=O ZINC000002977810 342729068 /nfs/dbraw/zinc/72/90/68/342729068.db2.gz NPDJRIGMWAQKTQ-UHFFFAOYSA-N -1 3 240.056 1.892 50 0 in-vitro BDAAHM CC(C)(C)CC(=O)[N-]C1=NCCS1 ZINC000004802710 342752293 /nfs/dbraw/zinc/75/22/93/342752293.db2.gz LKOGWHZBGUBICX-UHFFFAOYSA-N -1 3 200.307 1.642 50 0 BDAAHM Cc1cccc(CS(=O)(=O)c2nnc[n-]2)c1 ZINC000005730701 342769233 /nfs/dbraw/zinc/76/92/33/342769233.db2.gz OKDRHZLDFMZHOG-UHFFFAOYSA-N -1 3 237.284 1.087 50 0 BDAAHM O=C([O-])[C@@H]1CCCN1Cc1cnc2ccccn12 ZINC000006740857 342781845 /nfs/dbraw/zinc/78/18/45/342781845.db2.gz ZPCVURCAQBKATP-NSHDSACASA-N -1 3 245.282 1.383 50 0 BDAAHM O=C([O-])c1ccc(CNC[C@@H]2CCCO2)o1 ZINC000008729717 342803666 /nfs/dbraw/zinc/80/36/66/342803666.db2.gz MMFLYIAKXIYPOL-QMMMGPOBSA-N -1 3 225.244 1.246 50 0 BDAAHM COCc1nn2c([n-]1)c1ccccc1nc2=S ZINC000012243752 342848260 /nfs/dbraw/zinc/84/82/60/342848260.db2.gz FXPKEYVTMIZJCO-UHFFFAOYSA-N -1 3 246.295 1.713 50 0 BDAAHM C[C@@](N)(C(=O)[O-])c1ccccc1Br ZINC000019507543 342950177 /nfs/dbraw/zinc/95/01/77/342950177.db2.gz DAXRBOWHPVLCTN-VIFPVBQESA-N -1 3 244.088 1.708 50 0 biogenic BDAAHM CCc1cc(=O)[n-]c(-c2ccncc2)n1 ZINC000032625198 343238560 /nfs/dbraw/zinc/23/85/60/343238560.db2.gz KZDYQMUJMPFBAQ-UHFFFAOYSA-N -1 3 201.229 1.394 50 0 BDAAHM CC(=O)Nc1ccc([O-])c(NC(C)=O)c1 ZINC000034546220 343274594 /nfs/dbraw/zinc/27/45/94/343274594.db2.gz PKXMBSGDVCDSSB-UHFFFAOYSA-N -1 3 208.217 1.309 50 0 BDAAHM CC(C)n1cc(C(F)(F)F)c(=O)[n-]c1=O ZINC000150031670 537804075 /nfs/dbraw/zinc/80/40/75/537804075.db2.gz LAMMLTFDTJADOA-UHFFFAOYSA-N -1 3 222.166 1.136 50 0 BDAAHM Cc1nonc1[N-]C(=O)c1cccs1 ZINC000000053855 344100969 /nfs/dbraw/zinc/10/09/69/344100969.db2.gz INIVYHSGIFFWRW-UHFFFAOYSA-N -1 3 209.230 1.692 50 0 BDAAHM CCOc1ccccc1CN(C)[C@@H](C)C(=O)[O-] ZINC000033465956 344758313 /nfs/dbraw/zinc/75/83/13/344758313.db2.gz UDUZRDASCMCLFD-JTQLQIEISA-N -1 3 237.299 1.990 50 0 BDAAHM Fc1ccc2[nH]cc(Cc3nnn[n-]3)c2c1 ZINC000095236453 345684406 /nfs/dbraw/zinc/68/44/06/345684406.db2.gz IRXWZRLTEJMEQP-UHFFFAOYSA-N -1 3 217.207 1.411 50 0 BDAAHM Fc1ccc2[nH]cc(Cc3nn[n-]n3)c2c1 ZINC000095236453 345684407 /nfs/dbraw/zinc/68/44/07/345684407.db2.gz IRXWZRLTEJMEQP-UHFFFAOYSA-N -1 3 217.207 1.411 50 0 BDAAHM Cc1cccc(C(=O)NC[C@@H]2CCCO2)c1[O-] ZINC000012973858 179016753 /nfs/dbraw/zinc/01/67/53/179016753.db2.gz UVHNQOBBXLMOQF-JTQLQIEISA-N -1 3 235.283 1.609 50 0 BDAAHM CCCCO[C@H](C)n1cc(Cl)c(=O)[n-]c1=O ZINC000002183547 346497989 /nfs/dbraw/zinc/49/79/89/346497989.db2.gz FXBDLZPRXMFFKM-SSDOTTSWSA-N -1 3 246.694 1.525 50 0 BDAAHM Cc1ccccc1[C@]1(C)NC(=O)[N-]C1=O ZINC000022172230 179350699 /nfs/dbraw/zinc/35/06/99/179350699.db2.gz ISQYMAJQGFCFJW-NSHDSACASA-N -1 3 204.229 1.050 50 0 BDAAHM Cc1nc(C)c(Cc2ccccc2)c(=O)[n-]1 ZINC000012651870 179915361 /nfs/dbraw/zinc/91/53/61/179915361.db2.gz UBKUGUJBUZFHDT-UHFFFAOYSA-N -1 3 214.268 1.978 50 0 BDAAHM S=c1ccc2nnc(-c3ccccn3)n2[n-]1 ZINC000409421834 350317499 /nfs/dbraw/zinc/31/74/99/350317499.db2.gz ASEKTGVVXNQVPI-UHFFFAOYSA-N -1 3 229.268 1.475 50 0 BDAAHM Cc1cccc2c(Cc3nnn[n-]3)c[nH]c21 ZINC000095213992 350656595 /nfs/dbraw/zinc/65/65/95/350656595.db2.gz UKAYFEZDROWARR-UHFFFAOYSA-N -1 3 213.244 1.580 50 0 BDAAHM Cc1cccc2c(Cc3nn[n-]n3)c[nH]c21 ZINC000095213992 350656596 /nfs/dbraw/zinc/65/65/96/350656596.db2.gz UKAYFEZDROWARR-UHFFFAOYSA-N -1 3 213.244 1.580 50 0 BDAAHM C[C@@H](Nc1cc(=O)[n-]c(=O)[nH]1)c1ccccc1 ZINC000002035039 363074053 /nfs/dbraw/zinc/07/40/53/363074053.db2.gz QMOZZFOMLNHYTQ-MRVPVSSYSA-N -1 3 231.255 1.236 50 0 BDAAHM Cc1nccc(C(=O)Nc2ncccc2[O-])n1 ZINC000048608827 188480944 /nfs/dbraw/zinc/48/09/44/188480944.db2.gz ZNTCLCXJYNTHPE-UHFFFAOYSA-N -1 3 230.227 1.138 50 0 BDAAHM O=C(Nc1nnc(C(F)(F)F)[n-]1)C1CC1 ZINC000006279537 357241421 /nfs/dbraw/zinc/24/14/21/357241421.db2.gz QJGJBPQNWUQFTG-UHFFFAOYSA-N -1 3 220.154 1.172 50 0 BDAAHM O=C(Nc1nc(C(F)(F)F)n[n-]1)C1CC1 ZINC000006279537 357241423 /nfs/dbraw/zinc/24/14/23/357241423.db2.gz QJGJBPQNWUQFTG-UHFFFAOYSA-N -1 3 220.154 1.172 50 0 BDAAHM CCCCn1[n-]c(=O)cc1C(F)(F)F ZINC000034061722 368374899 /nfs/dbraw/zinc/37/48/99/368374899.db2.gz BZIWAAXDWUELCP-UHFFFAOYSA-N -1 3 208.183 1.995 50 0 BDAAHM O=C(NCc1ccco1)c1ccccc1[O-] ZINC000000035205 182263186 /nfs/dbraw/zinc/26/31/86/182263186.db2.gz WWBUXXNYYBDQHB-UHFFFAOYSA-N -1 3 217.224 1.915 50 0 BDAAHM O=C(NO[C@@H]1CCCCO1)c1ccccc1[O-] ZINC000060333145 182284940 /nfs/dbraw/zinc/28/49/40/182284940.db2.gz UPPOYRAJPNVUFC-LLVKDONJSA-N -1 3 237.255 1.580 50 0 BDAAHM O=C(Nc1ccccc1[O-])c1ccc[nH]c1=O ZINC000021866465 182380974 /nfs/dbraw/zinc/38/09/74/182380974.db2.gz SVXOXPXOMVLVBU-UHFFFAOYSA-N -1 3 230.223 1.333 50 0 BDAAHM O=c1cn[n-]c2ccc(Br)cc12 ZINC000001704367 183006366 /nfs/dbraw/zinc/00/63/66/183006366.db2.gz VWMHMZLZLNLBPB-UHFFFAOYSA-N -1 3 225.045 1.686 50 0 BDAAHM O=c1nncc(Nc2ccc(F)c(F)c2)[n-]1 ZINC000096341520 183010588 /nfs/dbraw/zinc/01/05/88/183010588.db2.gz ACWBPZDQOZFGDC-UHFFFAOYSA-N -1 3 224.170 1.187 50 0 BDAAHM CCCCc1c(COC)[nH]c(=S)[n-]c1=O ZINC000018208118 169018483 /nfs/dbraw/zinc/01/84/83/169018483.db2.gz CPILUZFECPOURI-UHFFFAOYSA-N -1 3 228.317 1.921 50 0 BDAAHM CCCS(=O)(=O)[N-]c1ncccc1F ZINC000097047029 169334163 /nfs/dbraw/zinc/33/41/63/169334163.db2.gz IJVQVRMKODHOOY-UHFFFAOYSA-N -1 3 218.253 1.372 50 0 BDAAHM CCCS(=O)(=O)[N-]c1cnc(CC)nc1 ZINC000095939341 169334264 /nfs/dbraw/zinc/33/42/64/169334264.db2.gz MISDUNLNYGARSO-UHFFFAOYSA-N -1 3 229.305 1.191 50 0 BDAAHM O=S(=O)([N-]Cc1ccco1)c1cccs1 ZINC000000249551 383847294 /nfs/dbraw/zinc/84/72/94/383847294.db2.gz QBEUQCITBSFHEQ-UHFFFAOYSA-N -1 3 243.309 1.820 50 0 BDAAHM O=C1[N-]C(=O)c2cc(Br)ccc21 ZINC000000406661 383866769 /nfs/dbraw/zinc/86/67/69/383866769.db2.gz GNYICZVGHULCHE-UHFFFAOYSA-N -1 3 226.029 1.333 50 0 BDAAHM Cc1cc(=O)[n-]c(Nc2ccc(F)cc2)n1 ZINC000005183700 384105476 /nfs/dbraw/zinc/10/54/76/384105476.db2.gz DOIJQFXXQBGGDO-UHFFFAOYSA-N -1 3 219.219 1.961 50 0 BDAAHM O=C([O-])[C@@H]1CN(Cc2cncnc2)C[C@H]1C1CC1 ZINC000091665795 384136313 /nfs/dbraw/zinc/13/63/13/384136313.db2.gz MDIMHHJFERNQCO-NWDGAFQWSA-N -1 3 247.298 1.019 50 0 BDAAHM Cc1cc(C)c([C@H]2NC(=O)[N-]C2=O)c(C)c1 ZINC000005724753 384128227 /nfs/dbraw/zinc/12/82/27/384128227.db2.gz ZVIZOUKNMRFWJP-SNVBAGLBSA-N -1 3 218.256 1.492 50 0 BDAAHM Cc1ccc([C@H]2NC(=O)[N-]C2=O)cc1F ZINC000075772358 384334607 /nfs/dbraw/zinc/33/46/07/384334607.db2.gz RMLYWMPXXDZENW-MRVPVSSYSA-N -1 3 208.192 1.015 50 0 BDAAHM CC(C)(C)OC(=O)N1Cc2nc[n-]c(=O)c2C1 ZINC000095630138 384385588 /nfs/dbraw/zinc/38/55/88/384385588.db2.gz BXXXVYDHJCLIKQ-UHFFFAOYSA-N -1 3 237.259 1.021 50 0 BDAAHM C[N-]S(=O)(=O)c1c(C)cccc1F ZINC000238310929 384476597 /nfs/dbraw/zinc/47/65/97/384476597.db2.gz HOWUIAGRGYKVMD-UHFFFAOYSA-N -1 3 203.238 1.042 50 0 BDAAHM CN(C)Cc1c[nH]c2cccc(C(=O)[O-])c12 ZINC000019702822 384534571 /nfs/dbraw/zinc/53/45/71/384534571.db2.gz LYVWFUWRAYFFHE-UHFFFAOYSA-N -1 3 218.256 1.928 50 0 BDAAHM CN(C)CCOc1ccccc1/C=C/C(=O)[O-] ZINC000011800607 384588301 /nfs/dbraw/zinc/58/83/01/384588301.db2.gz RXWVQTNWESJLRH-BQYQJAHWSA-N -1 3 235.283 1.725 50 0 BDAAHM O=C([O-])c1ccnc([C@H]2CCCCN2)c1 ZINC000086003182 384976573 /nfs/dbraw/zinc/97/65/73/384976573.db2.gz HPNASEMLAARCIE-SECBINFHSA-N -1 3 206.245 1.594 50 0 BDAAHM O=C([O-])CCNCc1cc2ccccc2[nH]c1=O ZINC000036891851 387557253 /nfs/dbraw/zinc/55/72/53/387557253.db2.gz WRJXOSVSEQPPKI-UHFFFAOYSA-N -1 3 246.266 1.092 50 0 BDAAHM CCCc1cc(=O)[n-]c(C2(N)CCCC2)n1 ZINC000071803808 388115381 /nfs/dbraw/zinc/11/53/81/388115381.db2.gz SAKGCXMKDFNMEB-UHFFFAOYSA-N -1 3 221.304 1.450 50 0 BDAAHM Cc1ccc(NC(=O)Cn2ccnc2)c([O-])c1 ZINC000089623469 388355948 /nfs/dbraw/zinc/35/59/48/388355948.db2.gz BUOKEKOBLNYSOI-UHFFFAOYSA-N -1 3 231.255 1.536 50 0 BDAAHM COC(=O)CCc1ccc([O-])c(C=O)c1 ZINC000217892739 388382656 /nfs/dbraw/zinc/38/26/56/388382656.db2.gz QODMQOHOSHENPZ-UHFFFAOYSA-N -1 3 208.213 1.310 50 0 BDAAHM Cc1cc([O-])ccc1C(=O)N1CCC[C@@H]1CO ZINC000153962978 388584580 /nfs/dbraw/zinc/58/45/80/388584580.db2.gz NZHNUTVBQANESB-SNVBAGLBSA-N -1 3 235.283 1.298 50 0 BDAAHM Cc1noc([N-]Cc2csc(C)n2)n1 ZINC000095990339 388801096 /nfs/dbraw/zinc/80/10/96/388801096.db2.gz QRRRARKADHDBCX-UHFFFAOYSA-N -1 3 210.262 1.755 50 0 BDAAHM Brc1nnc(-c2ccccn2)[n-]1 ZINC000036419555 166107566 /nfs/dbraw/zinc/10/75/66/166107566.db2.gz RJIVYLRDPMZJGI-UHFFFAOYSA-N -1 3 225.049 1.629 50 0 BDAAHM Brc1n[n-]c(-c2ccccn2)n1 ZINC000036419555 166107569 /nfs/dbraw/zinc/10/75/69/166107569.db2.gz RJIVYLRDPMZJGI-UHFFFAOYSA-N -1 3 225.049 1.629 50 0 BDAAHM Brc1nc(-c2ccccn2)n[n-]1 ZINC000036419555 166107571 /nfs/dbraw/zinc/10/75/71/166107571.db2.gz RJIVYLRDPMZJGI-UHFFFAOYSA-N -1 3 225.049 1.629 50 0 BDAAHM CC(C)[N-]S(=O)(=O)c1cccnc1Cl ZINC000000987867 167129520 /nfs/dbraw/zinc/12/95/20/167129520.db2.gz LNZOWOXYQNKKEL-UHFFFAOYSA-N -1 3 234.708 1.422 50 0 BDAAHM O=c1c([O-])c(NC2CCCCCCC2)c1=O ZINC000101404459 411234256 /nfs/dbraw/zinc/23/42/56/411234256.db2.gz STPQKWOXDCEPFT-UHFFFAOYSA-N -1 3 223.272 1.513 50 0 BDAAHM CC[N-]S(=O)(=O)c1cc(C)ccc1F ZINC000037064486 170137091 /nfs/dbraw/zinc/13/70/91/170137091.db2.gz HLMIMXCLHMSCDY-UHFFFAOYSA-N -1 3 217.265 1.432 50 0 BDAAHM CCOC(=O)c1cc(OC(F)F)[n-]n1 ZINC000096509283 170292786 /nfs/dbraw/zinc/29/27/86/170292786.db2.gz QADKLPYPSQQGPK-UHFFFAOYSA-N -1 3 206.148 1.188 50 0 BDAAHM CCOC(=O)c1cc2c(Cl)[n-]cnc-2n1 ZINC000035269904 170292941 /nfs/dbraw/zinc/29/29/41/170292941.db2.gz BMVGJDTURCUCNP-UHFFFAOYSA-N -1 3 225.635 1.788 50 0 BDAAHM CCOC(=O)c1cc2c(Cl)nc[n-]c-2n1 ZINC000035269904 170292942 /nfs/dbraw/zinc/29/29/42/170292942.db2.gz BMVGJDTURCUCNP-UHFFFAOYSA-N -1 3 225.635 1.788 50 0 BDAAHM CCOC(=O)c1cc2c([n-]1)ncnc2Cl ZINC000035269904 170292943 /nfs/dbraw/zinc/29/29/43/170292943.db2.gz BMVGJDTURCUCNP-UHFFFAOYSA-N -1 3 225.635 1.788 50 0 BDAAHM CCOC(=O)c1c[n-]n2cccc2c1=O ZINC000167240294 170304743 /nfs/dbraw/zinc/30/47/43/170304743.db2.gz LMVYZQFAEMMWCS-UHFFFAOYSA-N -1 3 206.201 1.217 50 0 BDAAHM CC[C@@]1(c2ccc(C)cc2)NC(=O)[N-]C1=O ZINC000004205479 171217076 /nfs/dbraw/zinc/21/70/76/171217076.db2.gz WKOXCNOYLNBVMR-LBPRGKRZSA-N -1 3 218.256 1.440 50 0 BDAAHM COc1ccc(C=O)c(Br)c1[O-] ZINC000000057109 175085996 /nfs/dbraw/zinc/08/59/96/175085996.db2.gz QPDFBPIHEDAUKK-UHFFFAOYSA-N -1 3 231.045 1.976 50 0 in-vitro BDAAHM COc1ccc(Cl)cc1CNCCC(=O)[O-] ZINC000035385924 175120677 /nfs/dbraw/zinc/12/06/77/175120677.db2.gz MHHQYBFVBRZJSR-UHFFFAOYSA-N -1 3 243.690 1.913 50 0 BDAAHM COc1cccc(NC(=O)c2nc[n-]n2)c1 ZINC000004282069 175277886 /nfs/dbraw/zinc/27/78/86/175277886.db2.gz MYAFXPWGZXQJAN-UHFFFAOYSA-N -1 3 218.216 1.066 50 0 BDAAHM C[C@@H](OCc1ccccc1)[C@H](N)C(=O)[O-] ZINC000000402724 176002818 /nfs/dbraw/zinc/00/28/18/176002818.db2.gz 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BDAAHM COc1cc(C)nc(Oc2ccc(=O)[n-]n2)n1 ZINC000008579709 342800906 /nfs/dbraw/zinc/80/09/06/342800906.db2.gz LXQIJWZAJIBDQZ-UHFFFAOYSA-N -1 3 234.215 1.082 50 0 BDAAHM O=C([O-])c1cnc(-c2ccccc2)nc1O ZINC000008729707 342803884 /nfs/dbraw/zinc/80/38/84/342803884.db2.gz HADBIMYTRIMUAO-UHFFFAOYSA-N -1 3 216.196 1.547 50 0 BDAAHM O=C([O-])c1ccc(CNC[C@@H]2CCCO2)cc1 ZINC000010474515 342836635 /nfs/dbraw/zinc/83/66/35/342836635.db2.gz ZDEDVQHLYSGNFB-LBPRGKRZSA-N -1 3 235.283 1.653 50 0 BDAAHM O=c1nc2[n-]cc(Br)cc-2o1 ZINC000015442574 342896345 /nfs/dbraw/zinc/89/63/45/342896345.db2.gz VQPBRWIFFBIRRP-UHFFFAOYSA-N -1 3 215.006 1.279 50 0 BDAAHM O=c1[n-]cc(Br)cc1Cl ZINC000015684480 342899367 /nfs/dbraw/zinc/89/93/67/342899367.db2.gz IPWYUROVLMVBGD-UHFFFAOYSA-N -1 3 208.442 1.791 50 0 BDAAHM CO[N-]C(=O)CCc1nnc(-c2ccccc2)o1 ZINC000032848453 342883549 /nfs/dbraw/zinc/88/35/49/342883549.db2.gz BZPWLMDPWLXLEG-UHFFFAOYSA-N -1 3 247.254 1.347 50 0 BDAAHM CN(C)[C@@H](C(=O)[O-])c1ccc2c(c1)OCO2 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ZINC000048286582 182397277 /nfs/dbraw/zinc/39/72/77/182397277.db2.gz NNXQIMQAXLQXLO-UHFFFAOYSA-N -1 3 244.210 1.910 50 0 BDAAHM O=C(Nc1n[n-]c(-c2ccco2)n1)c1ccoc1 ZINC000048286582 182397279 /nfs/dbraw/zinc/39/72/79/182397279.db2.gz NNXQIMQAXLQXLO-UHFFFAOYSA-N -1 3 244.210 1.910 50 0 BDAAHM O=c1cc(Nc2ccccc2Cl)[nH]c(=O)[n-]1 ZINC000003683250 182995228 /nfs/dbraw/zinc/99/52/28/182995228.db2.gz XPZKTMYYBVDAFQ-UHFFFAOYSA-N -1 3 237.646 1.460 50 0 BDAAHM O=c1ccnc(NCCc2ccccc2)[n-]1 ZINC000008667238 183005600 /nfs/dbraw/zinc/00/56/00/183005600.db2.gz GYTTWOQVSQQXBS-UHFFFAOYSA-N -1 3 215.256 1.425 50 0 BDAAHM COC(=O)c1cc([O-])ccc1Br ZINC000088190259 383884559 /nfs/dbraw/zinc/88/45/59/383884559.db2.gz AIWIFVOBRBJANE-UHFFFAOYSA-N -1 3 231.045 1.941 50 0 BDAAHM CCCCOC(=O)c1ccc2c(c1)C(=O)[N-]C2=O ZINC000003041976 383996034 /nfs/dbraw/zinc/99/60/34/383996034.db2.gz YXJUNTVNUADVNO-UHFFFAOYSA-N -1 3 247.250 1.527 50 0 BDAAHM O=C1[N-]c2cccc(Br)c2C1=O ZINC000002509229 383968885 /nfs/dbraw/zinc/96/88/85/383968885.db2.gz ITRAKBJPMLKWIW-UHFFFAOYSA-N -1 3 226.029 1.584 50 0 BDAAHM CN(C)C[C@@H](Oc1ccc(Cl)cc1)C(=O)[O-] ZINC000003683813 384023258 /nfs/dbraw/zinc/02/32/58/384023258.db2.gz YLSIJOCNWGAODF-SNVBAGLBSA-N -1 3 243.690 1.734 50 0 BDAAHM COc1cc(C(=O)OC(C)C)cc(OC)c1[O-] ZINC000090525822 384058497 /nfs/dbraw/zinc/05/84/97/384058497.db2.gz UFDMGVMGWSSNPP-UHFFFAOYSA-N -1 3 240.255 1.975 50 0 BDAAHM CC(=O)c1c([O-])c(C)c(O)c(C(C)=O)c1O ZINC000040847762 384164507 /nfs/dbraw/zinc/16/45/07/384164507.db2.gz QQARVDDXXOAGRJ-UHFFFAOYSA-N -1 3 224.212 1.517 50 0 BDAAHM Cc1nc(-c2ccccc2)[n-]c(=O)c1CCO ZINC000016972482 384476219 /nfs/dbraw/zinc/47/62/19/384476219.db2.gz WRPNQJIOXYMNKD-UHFFFAOYSA-N -1 3 230.267 1.280 50 0 BDAAHM CCCCNS(=O)(=O)c1cccc([O-])c1 ZINC000019733598 384535751 /nfs/dbraw/zinc/53/57/51/384535751.db2.gz CZVOOFFSIWTULX-UHFFFAOYSA-N -1 3 229.301 1.471 50 0 BDAAHM COC(=O)C[C@H]1CC(c2ccc([O-])cc2)=NO1 ZINC000100036051 384611041 /nfs/dbraw/zinc/61/10/41/384611041.db2.gz AIXMJTYHQHQJLU-SNVBAGLBSA-N -1 3 235.239 1.448 50 0 in-vivo BDAAHM O=C1[N-]c2cc(F)c(Br)cc2C1=O ZINC000022171399 384739131 /nfs/dbraw/zinc/73/91/31/384739131.db2.gz LNXMNYMNZYJVFX-UHFFFAOYSA-N -1 3 244.019 1.723 50 0 BDAAHM Cc1ccc([C@@]2(C)NC(=O)[N-]C2=O)c(C)c1 ZINC000022215120 384744003 /nfs/dbraw/zinc/74/40/03/384744003.db2.gz YZNZRMCEURBFOR-GFCCVEGCSA-N -1 3 218.256 1.358 50 0 BDAAHM CC1(C)CC(=O)C[C@@]([O-])(C(F)(F)F)O1 ZINC000004005784 385285235 /nfs/dbraw/zinc/28/52/35/385285235.db2.gz ZVRPZQYIAXSHFQ-ZETCQYMHSA-N -1 3 212.167 1.395 50 0 BDAAHM COC(=O)c1nc2c(cccc2[O-])s1 ZINC000075852281 385716815 /nfs/dbraw/zinc/71/68/15/385716815.db2.gz OENIRVZSCYOZOD-UHFFFAOYSA-N -1 3 209.226 1.789 50 0 BDAAHM COc1c(C)cc(C)cc1CN1CC(C(=O)[O-])C1 ZINC000215146008 385837366 /nfs/dbraw/zinc/83/73/66/385837366.db2.gz ZDKVJLFNLWSIMG-UHFFFAOYSA-N -1 3 249.310 1.828 50 0 BDAAHM CSc1cccc(NC(=O)c2cnn[n-]2)c1 ZINC000088330123 387019321 /nfs/dbraw/zinc/01/93/21/387019321.db2.gz MCAYKFPWLBXBRA-UHFFFAOYSA-N -1 3 234.284 1.779 50 0 BDAAHM CSc1cccc(NC(=O)c2c[n-]nn2)c1 ZINC000088330123 387019323 /nfs/dbraw/zinc/01/93/23/387019323.db2.gz MCAYKFPWLBXBRA-UHFFFAOYSA-N -1 3 234.284 1.779 50 0 BDAAHM CSc1cccc(NC(=O)c2cn[n-]n2)c1 ZINC000088330123 387019325 /nfs/dbraw/zinc/01/93/25/387019325.db2.gz MCAYKFPWLBXBRA-UHFFFAOYSA-N -1 3 234.284 1.779 50 0 BDAAHM O=C([O-])c1cnccc1Nc1cccnc1 ZINC000075251093 387376212 /nfs/dbraw/zinc/37/62/12/387376212.db2.gz XWYPNZSRAKWNEA-UHFFFAOYSA-N -1 3 215.212 1.918 50 0 BDAAHM COC(=O)c1cccc2c1[n-]cc(C(C)=O)c2=O ZINC000008836706 387377812 /nfs/dbraw/zinc/37/78/12/387377812.db2.gz RWRPJAVBGVUFMD-UHFFFAOYSA-N -1 3 245.234 1.517 50 0 biogenic BDAAHM COc1nnc(-c2cc(OC)ccc2OC)[n-]1 ZINC000426401748 387564538 /nfs/dbraw/zinc/56/45/38/387564538.db2.gz LUAOGBYJYIUKQQ-UHFFFAOYSA-N -1 3 235.243 1.498 50 0 BDAAHM COc1nc(-c2cc(OC)ccc2OC)n[n-]1 ZINC000426401748 387564540 /nfs/dbraw/zinc/56/45/40/387564540.db2.gz LUAOGBYJYIUKQQ-UHFFFAOYSA-N -1 3 235.243 1.498 50 0 BDAAHM C[S@@](=O)c1c[n-]c2cc(F)ccc2c1=O ZINC000036426942 387869103 /nfs/dbraw/zinc/86/91/03/387869103.db2.gz PPXCGMOIZWOPRO-HNNXBMFYSA-N -1 3 225.244 1.405 50 0 BDAAHM C[S@@](=O)c1cnc2cc(F)ccc2c1[O-] ZINC000036426942 387869108 /nfs/dbraw/zinc/86/91/08/387869108.db2.gz PPXCGMOIZWOPRO-HNNXBMFYSA-N -1 3 225.244 1.405 50 0 BDAAHM CCOc1ccc(-c2nnn[n-]2)cc1Cl ZINC000071531857 388097337 /nfs/dbraw/zinc/09/73/37/388097337.db2.gz JVVQPRSWLWSUHA-UHFFFAOYSA-N -1 3 224.651 1.919 50 0 BDAAHM CCOc1ccc(-c2nn[n-]n2)cc1Cl ZINC000071531857 388097338 /nfs/dbraw/zinc/09/73/38/388097338.db2.gz JVVQPRSWLWSUHA-UHFFFAOYSA-N -1 3 224.651 1.919 50 0 BDAAHM CN(Cc1ccc(C(=O)[O-])cc1)CC1(CO)CC1 ZINC000065396559 388275837 /nfs/dbraw/zinc/27/58/37/388275837.db2.gz MXRWUFMGWCSCIA-UHFFFAOYSA-N -1 3 249.310 1.589 50 0 BDAAHM CCO[N-]C(=O)[C@@H]1C[C@@H]1c1ccccc1F ZINC000058477004 388384067 /nfs/dbraw/zinc/38/40/67/388384067.db2.gz MTQHHQCOKDUHSI-NXEZZACHSA-N -1 3 223.247 1.997 50 0 BDAAHM CC(C)(C)CCCCNC(=O)c1c[n-]nn1 ZINC000071847590 388446694 /nfs/dbraw/zinc/44/66/94/388446694.db2.gz UAVHUCWGSOQMTK-UHFFFAOYSA-N -1 3 224.308 1.751 50 0 BDAAHM CC(C)(C)CCCCNC(=O)c1cnn[n-]1 ZINC000071847590 388446695 /nfs/dbraw/zinc/44/66/95/388446695.db2.gz UAVHUCWGSOQMTK-UHFFFAOYSA-N -1 3 224.308 1.751 50 0 BDAAHM CC(C)(C)CCCCNC(=O)c1cn[n-]n1 ZINC000071847590 388446696 /nfs/dbraw/zinc/44/66/96/388446696.db2.gz UAVHUCWGSOQMTK-UHFFFAOYSA-N -1 3 224.308 1.751 50 0 BDAAHM CC(C)CC(=O)[N-]c1nc(=S)ss1 ZINC000008681055 388668950 /nfs/dbraw/zinc/66/89/50/388668950.db2.gz BLJCYFBCIKPFBW-UHFFFAOYSA-N -1 3 234.371 1.967 50 0 BDAAHM O=C(CC[C@@H]1CCCCO1)[N-]OCC(F)F ZINC000095940170 388792072 /nfs/dbraw/zinc/79/20/72/388792072.db2.gz YLWUIDGHMOUYTC-QMMMGPOBSA-N -1 3 237.246 1.649 50 0 BDAAHM Nc1[n-]n(-c2ccccc2)c(=O)c1C1=NCCC1 ZINC000100930893 398025035 /nfs/dbraw/zinc/02/50/35/398025035.db2.gz JBJTWVKZXMRWBE-UHFFFAOYSA-N -1 3 242.282 1.331 50 0 BDAAHM Cc1ccc([O-])c(CN2CC(CF)C2)n1 ZINC000335248224 487612947 /nfs/dbraw/zinc/61/29/47/487612947.db2.gz KVNSADLDSUWINC-UHFFFAOYSA-N -1 3 210.252 1.497 50 0 BDAAHM CCOC(=O)c1[n-]c(=O)ccc1Br ZINC000047203056 170306876 /nfs/dbraw/zinc/30/68/76/170306876.db2.gz RPYJORIDPWCWOY-UHFFFAOYSA-N -1 3 246.060 1.726 50 0 BDAAHM CNc1c(C(=O)[O-])cnc2ccccc21 ZINC000041718988 173470630 /nfs/dbraw/zinc/47/06/30/173470630.db2.gz PQRDQTOHJJQASB-UHFFFAOYSA-N -1 3 202.213 1.975 50 0 BDAAHM COc1ccc([N-]S(C)(=O)=O)c(OC)c1 ZINC000000029503 175152867 /nfs/dbraw/zinc/15/28/67/175152867.db2.gz WUTWZBKUZWSUDL-UHFFFAOYSA-N -1 3 231.273 1.075 50 0 BDAAHM C[C@@](N)(C(=O)[O-])c1cccc(Br)c1 ZINC000002046044 176511438 /nfs/dbraw/zinc/51/14/38/176511438.db2.gz VLAAMUVAJIERNC-VIFPVBQESA-N -1 3 244.088 1.708 50 0 biogenic BDAAHM C[C@H](O)[C@H](NCc1ccc(Cl)cc1)C(=O)[O-] ZINC000004829020 177013534 /nfs/dbraw/zinc/01/35/34/177013534.db2.gz ZHJSBAPNHLCKPY-XVKPBYJWSA-N -1 3 243.690 1.264 50 0 BDAAHM Cc1noc(C)c1CN[C@@H](C)[C@@H](C)C(=O)[O-] ZINC000086302723 487497037 /nfs/dbraw/zinc/49/70/37/487497037.db2.gz OQWYVBHLKQMZBB-RQJHMYQMSA-N -1 3 226.276 1.490 50 0 BDAAHM Cc1cc(C)[n-]c(=NNC(=O)c2cccn2C)n1 ZINC000071186324 490257012 /nfs/dbraw/zinc/25/70/12/490257012.db2.gz YXUNZLAFCMVROY-UHFFFAOYSA-N -1 3 245.286 1.189 50 0 BDAAHM CCn1ncc(C[N-]c2nc(C(C)C)no2)n1 ZINC000840878461 587927699 /nfs/dbraw/zinc/92/76/99/587927699.db2.gz DEXWNBRXXPZDBK-UHFFFAOYSA-N -1 3 236.279 1.417 50 0 BDAAHM CN(C)c1ccc(NC(=O)c2cnn[n-]2)cc1 ZINC000108868913 711783354 /nfs/dbraw/zinc/78/33/54/711783354.db2.gz IJVOFULUMSQTSG-UHFFFAOYSA-N -1 3 231.259 1.123 50 0 BDAAHM CN(C)c1ccc(NC(=O)c2c[n-]nn2)cc1 ZINC000108868913 711783355 /nfs/dbraw/zinc/78/33/55/711783355.db2.gz IJVOFULUMSQTSG-UHFFFAOYSA-N -1 3 231.259 1.123 50 0 BDAAHM CN(C)c1ccc(NC(=O)c2cn[n-]n2)cc1 ZINC000108868913 711783357 /nfs/dbraw/zinc/78/33/57/711783357.db2.gz IJVOFULUMSQTSG-UHFFFAOYSA-N -1 3 231.259 1.123 50 0 BDAAHM Cc1cc(=O)oc2c1ccc([O-])c2CO ZINC000828809063 968809352 /nfs/dbraw/zinc/80/93/52/968809352.db2.gz NVNADPNTOMWBOS-UHFFFAOYSA-N -1 3 206.197 1.299 50 0 BDAAHM Cc1cc([N-]C(=O)N2CC(n3ccnc3)C2)on1 ZINC000095462309 178135567 /nfs/dbraw/zinc/13/55/67/178135567.db2.gz DPAOMJMLWBTNDN-UHFFFAOYSA-N -1 3 247.258 1.268 50 0 BDAAHM Cc1cc(OCC(=O)Nc2ncccc2[O-])no1 ZINC000021901822 178208731 /nfs/dbraw/zinc/20/87/31/178208731.db2.gz PNTPKBAXGCXZCO-UHFFFAOYSA-N -1 3 249.226 1.101 50 0 BDAAHM Cc1ccc(-n2c(COC(C)C)n[n-]c2=O)cc1 ZINC000065397454 178346597 /nfs/dbraw/zinc/34/65/97/178346597.db2.gz YSKHSDFXOWQHLT-UHFFFAOYSA-N -1 3 247.298 1.794 50 0 BDAAHM CC(C)(C)[C@]1(c2ccccc2)NC(=O)[N-]C1=O ZINC000000039369 342671040 /nfs/dbraw/zinc/67/10/40/342671040.db2.gz RMOQJHCTXWYNNT-CYBMUJFWSA-N -1 3 232.283 1.767 50 0 BDAAHM CCC[C@]1(c2ccccc2)NC(=O)[N-]C1=O ZINC000001587775 342704464 /nfs/dbraw/zinc/70/44/64/342704464.db2.gz NLEOJRZVVDXEBJ-GFCCVEGCSA-N -1 3 218.256 1.521 50 0 BDAAHM O=C1[N-]C(=O)[C@@H](c2ccc(Cl)cc2Cl)N1 ZINC000001661287 342707245 /nfs/dbraw/zinc/70/72/45/342707245.db2.gz IIYSBQAYCYDHQX-SSDOTTSWSA-N -1 3 245.065 1.874 50 0 BDAAHM N[C@H](C(=O)[O-])c1cc(F)c(F)c(F)c1 ZINC000002382060 342719401 /nfs/dbraw/zinc/71/94/01/342719401.db2.gz SKPOIZISALNBFF-ZETCQYMHSA-N -1 3 205.135 1.188 50 0 BDAAHM N[C@@H](C(=O)[O-])c1ccc(F)c(Cl)c1 ZINC000004242536 342745452 /nfs/dbraw/zinc/74/54/52/342745452.db2.gz DVSWHHQDQJPPBH-SSDOTTSWSA-N -1 3 203.600 1.564 50 0 in-vivo BDAAHM N[C@H](C(=O)[O-])c1cccc2ccccc21 ZINC000002582468 342725494 /nfs/dbraw/zinc/72/54/94/342725494.db2.gz SCDZHZMVNQDLCM-NSHDSACASA-N -1 3 201.225 1.924 50 0 BDAAHM CCOc1ccc(C(=O)C[C@H](N)C(=O)[O-])cc1 ZINC000005196902 342759902 /nfs/dbraw/zinc/75/99/02/342759902.db2.gz QBBNWCTXXOGLFR-JTQLQIEISA-N -1 3 237.255 1.070 50 0 BDAAHM Nc1ccc(S(=O)(=O)[N-]c2ccncc2)cc1 ZINC000006858659 342784768 /nfs/dbraw/zinc/78/47/68/342784768.db2.gz JVTKXNSEIZHSHD-UHFFFAOYSA-N -1 3 249.295 1.465 50 0 BDAAHM O=C([N-]C1=NC(=O)CS1)NC1CCCCC1 ZINC000008995705 342806749 /nfs/dbraw/zinc/80/67/49/342806749.db2.gz YXYPALLGJFCPDZ-UHFFFAOYSA-N -1 3 241.316 1.248 50 0 BDAAHM Fc1cccc(Cl)c1Cc1nnn[n-]1 ZINC000012359635 342850225 /nfs/dbraw/zinc/85/02/25/342850225.db2.gz KSDYLDZZRANLBM-UHFFFAOYSA-N -1 3 212.615 1.583 50 0 BDAAHM Fc1cccc(Cl)c1Cc1nn[n-]n1 ZINC000012359635 342850226 /nfs/dbraw/zinc/85/02/26/342850226.db2.gz KSDYLDZZRANLBM-UHFFFAOYSA-N -1 3 212.615 1.583 50 0 BDAAHM O=C([O-])c1cccc(OCCN2CCCC2)c1 ZINC000011884847 342844007 /nfs/dbraw/zinc/84/40/07/342844007.db2.gz WHNQHQDECCTTDC-UHFFFAOYSA-N -1 3 235.283 1.859 50 0 BDAAHM Cc1cc(=O)[n-]c(N(C)Cc2ccccc2)n1 ZINC000018210112 342934891 /nfs/dbraw/zinc/93/48/91/342934891.db2.gz AHLFCCKMLWADDN-UHFFFAOYSA-N -1 3 229.283 1.715 50 0 BDAAHM O=C([O-])[C@@H]1CCN(Cc2ccc(F)cc2)C1 ZINC000020357912 342983589 /nfs/dbraw/zinc/98/35/89/342983589.db2.gz VRKHVGAKVPJAMZ-SNVBAGLBSA-N -1 3 223.247 1.732 50 0 BDAAHM C[C@@H](CC(=O)[O-])N1CCc2ccccc2C1 ZINC000035752068 343304080 /nfs/dbraw/zinc/30/40/80/343304080.db2.gz WWWJLDUCXYHBOF-JTQLQIEISA-N -1 3 219.284 1.908 50 0 BDAAHM CC[C@]1(c2ccc(OC)c(C)c2)NC(=O)[N-]C1=O ZINC000041583547 343421791 /nfs/dbraw/zinc/42/17/91/343421791.db2.gz JCLBGUXDOASRGJ-CYBMUJFWSA-N -1 3 248.282 1.448 50 0 BDAAHM [O-]c1csc(Nc2ccccc2F)n1 ZINC000011637992 344395913 /nfs/dbraw/zinc/39/59/13/344395913.db2.gz REVWJENPLGEDLM-UHFFFAOYSA-N -1 3 210.233 1.867 50 0 BDAAHM CSc1nc2cccc(F)c2c(=O)[n-]1 ZINC000238387272 345035647 /nfs/dbraw/zinc/03/56/47/345035647.db2.gz FPIDQAVUKPRAIP-UHFFFAOYSA-N -1 3 210.233 1.784 50 0 BDAAHM Cc1ccc([C@]2(C)NC(=O)[N-]C2=O)c(C)c1 ZINC000022215123 178925927 /nfs/dbraw/zinc/92/59/27/178925927.db2.gz YZNZRMCEURBFOR-LBPRGKRZSA-N -1 3 218.256 1.358 50 0 BDAAHM CC(=O)Oc1cc(C(C)=O)c(O)cc1[O-] ZINC000075618768 537927936 /nfs/dbraw/zinc/92/79/36/537927936.db2.gz KBKBELCGLKEDGK-UHFFFAOYSA-N -1 3 210.185 1.226 50 0 BDAAHM O=C(Nc1nnc(C(F)(F)F)[n-]1)C(F)(F)F ZINC000071766381 537948743 /nfs/dbraw/zinc/94/87/43/537948743.db2.gz WRGXBOHWCBBMAK-UHFFFAOYSA-N -1 3 248.086 1.324 50 0 BDAAHM O=C(Nc1nc(C(F)(F)F)n[n-]1)C(F)(F)F ZINC000071766381 537948748 /nfs/dbraw/zinc/94/87/48/537948748.db2.gz WRGXBOHWCBBMAK-UHFFFAOYSA-N -1 3 248.086 1.324 50 0 BDAAHM CC(C)c1nc2ccccc2n1Cc1nnn[n-]1 ZINC000095151709 350655643 /nfs/dbraw/zinc/65/56/43/350655643.db2.gz CWZKYTQZHFFMTL-UHFFFAOYSA-N -1 3 242.286 1.721 50 0 BDAAHM CC(C)c1nc2ccccc2n1Cc1nn[n-]n1 ZINC000095151709 350655648 /nfs/dbraw/zinc/65/56/48/350655648.db2.gz CWZKYTQZHFFMTL-UHFFFAOYSA-N -1 3 242.286 1.721 50 0 BDAAHM O=c1cc(NC2CCCCCC2)[nH]c(=O)[n-]1 ZINC000002841159 363080560 /nfs/dbraw/zinc/08/05/60/363080560.db2.gz MLHAILAUTHONAR-UHFFFAOYSA-N -1 3 223.276 1.198 50 0 BDAAHM C[C@@H](C(=O)Nc1cc(F)ccc1[O-])N(C)C ZINC000095443637 538605987 /nfs/dbraw/zinc/60/59/87/538605987.db2.gz RUBWWXXATADMOT-ZETCQYMHSA-N -1 3 226.251 1.420 50 0 BDAAHM CC(C)[C@H](NC1=NCc2ccccc21)C(=O)[O-] ZINC000075253162 356916141 /nfs/dbraw/zinc/91/61/41/356916141.db2.gz BKOPYTGLWYHSBS-NSHDSACASA-N -1 3 232.283 1.646 50 0 BDAAHM NC1(c2nc3c(c(=O)[n-]2)CCCC3)CCCCC1 ZINC000068577026 181335240 /nfs/dbraw/zinc/33/52/40/181335240.db2.gz LBYPRZPERQWAHP-UHFFFAOYSA-N -1 3 247.342 1.767 50 0 BDAAHM O=C(NCCc1cccs1)c1cc(=O)[n-]cn1 ZINC000225525609 182209207 /nfs/dbraw/zinc/20/92/07/182209207.db2.gz POKLWZQBDSQLBI-UHFFFAOYSA-N -1 3 249.295 1.216 50 0 BDAAHM O=C(N[C@H]1CCc2ccc(F)cc21)c1c[n-]nn1 ZINC000069812057 182341198 /nfs/dbraw/zinc/34/11/98/182341198.db2.gz PJTNBFWPOYNYBX-JTQLQIEISA-N -1 3 246.245 1.361 50 0 BDAAHM O=C(N[C@H]1CCc2ccc(F)cc21)c1cnn[n-]1 ZINC000069812057 182341200 /nfs/dbraw/zinc/34/12/00/182341200.db2.gz PJTNBFWPOYNYBX-JTQLQIEISA-N -1 3 246.245 1.361 50 0 BDAAHM O=C(N[C@H]1CCc2ccc(F)cc21)c1cn[n-]n1 ZINC000069812057 182341203 /nfs/dbraw/zinc/34/12/03/182341203.db2.gz PJTNBFWPOYNYBX-JTQLQIEISA-N -1 3 246.245 1.361 50 0 BDAAHM O=C(Nc1ncccc1[O-])C1CCOCC1 ZINC000058006848 182399333 /nfs/dbraw/zinc/39/93/33/182399333.db2.gz XBAWVMDHYLIARY-UHFFFAOYSA-N -1 3 222.244 1.152 50 0 BDAAHM [O-]c1ccc(CN2CCOCC2)c2cccnc12 ZINC000019346414 183268979 /nfs/dbraw/zinc/26/89/79/183268979.db2.gz AKUILKRKGZEPQD-UHFFFAOYSA-N -1 3 244.294 1.773 50 0 BDAAHM O=c1[n-]c(C2CCCC2)nc2c1CCNC2 ZINC000077506170 183308323 /nfs/dbraw/zinc/30/83/23/183308323.db2.gz YUUZDFQNENHPRW-UHFFFAOYSA-N -1 3 219.288 1.486 50 0 BDAAHM S=C1[N-]CC[C@@H](COc2ccccc2)O1 ZINC000000000771 183312699 /nfs/dbraw/zinc/31/26/99/183312699.db2.gz NIPRGEWHJUTVQK-JTQLQIEISA-N -1 3 223.297 1.729 50 0 in-man BDAAHM CC(=O)c1nn[n-]c1NC(=O)c1ccccc1 ZINC000000187219 383841955 /nfs/dbraw/zinc/84/19/55/383841955.db2.gz CQWUGTDDLYWWEJ-UHFFFAOYSA-N -1 3 230.227 1.260 50 0 BDAAHM CC(=O)c1[n-]nnc1NC(=O)c1ccccc1 ZINC000000187219 383841964 /nfs/dbraw/zinc/84/19/64/383841964.db2.gz CQWUGTDDLYWWEJ-UHFFFAOYSA-N -1 3 230.227 1.260 50 0 BDAAHM CC(=O)c1n[n-]nc1NC(=O)c1ccccc1 ZINC000000187219 383841969 /nfs/dbraw/zinc/84/19/69/383841969.db2.gz CQWUGTDDLYWWEJ-UHFFFAOYSA-N -1 3 230.227 1.260 50 0 BDAAHM COC(=O)/C=C/C(=O)Nc1ccccc1[O-] ZINC000000221178 383930204 /nfs/dbraw/zinc/93/02/04/383930204.db2.gz CKODMZBGHRVUPE-VOTSOKGWSA-N -1 3 221.212 1.060 50 0 biogenic BDAAHM CC[C@](C)(N)c1nc2c(c(=O)[n-]1)CCCC2 ZINC000068577571 383999542 /nfs/dbraw/zinc/99/95/42/383999542.db2.gz AFDFNFWYMOYNAG-LBPRGKRZSA-N -1 3 221.304 1.233 50 0 BDAAHM CCC[C@@]1(c2ccccc2)NC(=O)[N-]C1=O ZINC000002170186 383954859 /nfs/dbraw/zinc/95/48/59/383954859.db2.gz NLEOJRZVVDXEBJ-LBPRGKRZSA-N -1 3 218.256 1.521 50 0 BDAAHM CC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)C2CC2)N1 ZINC000000081381 384028257 /nfs/dbraw/zinc/02/82/57/384028257.db2.gz VKZAOVGRJUDSSJ-MRVPVSSYSA-N -1 3 236.193 1.256 50 0 BDAAHM Cc1ccc(C)c(NC(=O)c2nc[n-]n2)c1 ZINC000005730454 384127373 /nfs/dbraw/zinc/12/73/73/384127373.db2.gz JXBBZJQHFGRSCZ-UHFFFAOYSA-N -1 3 216.244 1.674 50 0 BDAAHM COC(=O)c1n[n-]c2ccc(F)cc2c1=O ZINC000072193618 384198866 /nfs/dbraw/zinc/19/88/66/384198866.db2.gz KDBXQISRQGQMMT-UHFFFAOYSA-N -1 3 222.175 1.261 50 0 BDAAHM O=C(c1cccc([O-])c1)N1CCC[C@@H]1CF ZINC000294085317 384232560 /nfs/dbraw/zinc/23/25/60/384232560.db2.gz IOFHUWJIMJCFFU-SNVBAGLBSA-N -1 3 223.247 1.966 50 0 BDAAHM Cc1nccc(C(C)C)c1-c1nnn[n-]1 ZINC000072447019 384223102 /nfs/dbraw/zinc/22/31/02/384223102.db2.gz JUCJEEWYSOFTQK-UHFFFAOYSA-N -1 3 203.249 1.694 50 0 BDAAHM Cc1nccc(C(C)C)c1-c1nn[n-]n1 ZINC000072447019 384223108 /nfs/dbraw/zinc/22/31/08/384223108.db2.gz JUCJEEWYSOFTQK-UHFFFAOYSA-N -1 3 203.249 1.694 50 0 BDAAHM Cc1noc([N-]Cc2cnc3ccc(C)cn23)n1 ZINC000097045271 384302740 /nfs/dbraw/zinc/30/27/40/384302740.db2.gz ROMGBXPOUJGGKB-UHFFFAOYSA-N -1 3 243.270 1.946 50 0 BDAAHM Cc1ccc(C(=O)NC[C@H]2CCCO2)c([O-])c1 ZINC000012973770 384344117 /nfs/dbraw/zinc/34/41/17/384344117.db2.gz MXJLESAVGATOOP-SNVBAGLBSA-N -1 3 235.283 1.609 50 0 BDAAHM CC[C@@H](C)Cc1nc2c(c(=O)[n-]1)CCNC2 ZINC000077564976 384411696 /nfs/dbraw/zinc/41/16/96/384411696.db2.gz VFEKLTGPCGJAPA-MRVPVSSYSA-N -1 3 221.304 1.417 50 0 BDAAHM CC(=O)c1ccc(C(=O)[N-]c2nc[nH]n2)s1 ZINC000023141725 384791733 /nfs/dbraw/zinc/79/17/33/384791733.db2.gz OBOYFNOPAMWOEC-UHFFFAOYSA-N -1 3 236.256 1.321 50 0 BDAAHM O=C1[N-]c2cc(C(F)(F)F)ccc2C1=O ZINC000026894304 384884463 /nfs/dbraw/zinc/88/44/63/384884463.db2.gz CYVMRSKFRIKMQL-UHFFFAOYSA-N -1 3 215.130 1.840 50 0 BDAAHM CONC(=O)c1cc(C(C)C)ccc1[O-] ZINC000058293711 384996380 /nfs/dbraw/zinc/99/63/80/384996380.db2.gz ZHDJEYQRLZFAGE-UHFFFAOYSA-N -1 3 209.245 1.807 50 0 BDAAHM Cc1ccc2c(c1Br)[N-]C(=O)C2=O ZINC000131547961 385341835 /nfs/dbraw/zinc/34/18/35/385341835.db2.gz DHJTTXFAQSTPSK-UHFFFAOYSA-N -1 3 240.056 1.892 50 0 BDAAHM O=S(=O)(C[C@@H]1CCCO1)[N-]c1ccsc1 ZINC000098014296 385360620 /nfs/dbraw/zinc/36/06/20/385360620.db2.gz CAZSGOIBZJBJRQ-VIFPVBQESA-N -1 3 247.341 1.669 50 0 BDAAHM COC[C@@H](C)C(=O)N1CCCc2cccc([O-])c21 ZINC000182948923 386008655 /nfs/dbraw/zinc/00/86/55/386008655.db2.gz RLQJIOSSFIIUBG-SNVBAGLBSA-N -1 3 249.310 1.954 50 0 BDAAHM Cc1noc([N-]C(=O)c2cc(F)cc(F)c2)n1 ZINC000042702446 388106865 /nfs/dbraw/zinc/10/68/65/388106865.db2.gz KCQPDHRWDVZACJ-UHFFFAOYSA-N -1 3 239.181 1.909 50 0 BDAAHM C[C@H](CNC(=O)c1ncccc1[O-])N1CCCC1 ZINC000069438896 388417250 /nfs/dbraw/zinc/41/72/50/388417250.db2.gz HZDPILAIJSTZBG-SNVBAGLBSA-N -1 3 249.314 1.001 50 0 BDAAHM CCCc1cc(=O)[n-]c([C@](C)(N)CC)n1 ZINC000070039502 388431789 /nfs/dbraw/zinc/43/17/89/388431789.db2.gz QAQAYROSXZVDCQ-LLVKDONJSA-N -1 3 209.293 1.306 50 0 BDAAHM Cc1cc([O-])ccc1C(=O)N[C@@H]1CCC[C@H]1CO ZINC000095976676 388797135 /nfs/dbraw/zinc/79/71/35/388797135.db2.gz URYOTCCVDHPYFR-GXFFZTMASA-N -1 3 249.310 1.591 50 0 BDAAHM O=C(CC[C@H]1CCCCO1)[N-]OCC(F)F ZINC000095940171 388791150 /nfs/dbraw/zinc/79/11/50/388791150.db2.gz YLWUIDGHMOUYTC-MRVPVSSYSA-N -1 3 237.246 1.649 50 0 BDAAHM Cn1cc(Cl)c(C(=O)[N-]c2ccon2)n1 ZINC000028305722 398080143 /nfs/dbraw/zinc/08/01/43/398080143.db2.gz YHPMMKAGZXVBAI-UHFFFAOYSA-N -1 3 226.623 1.314 50 0 BDAAHM Cc1[n-][nH]c(=O)c1CCc1ccncc1 ZINC000100706900 168136742 /nfs/dbraw/zinc/13/67/42/168136742.db2.gz AXFHCPJIXRLUCI-SNVBAGLBSA-N -1 3 203.245 1.136 50 0 BDAAHM CC[N-]S(=O)(=O)c1ccc(F)cc1Cl ZINC000037022935 170136722 /nfs/dbraw/zinc/13/67/22/170136722.db2.gz WCPDLDNKOVBPMC-UHFFFAOYSA-N -1 3 237.683 1.777 50 0 BDAAHM CCOC([O-])=NC(=S)Nc1ccccn1 ZINC000008762196 170240587 /nfs/dbraw/zinc/24/05/87/170240587.db2.gz MUMSLALBASENQO-UHFFFAOYSA-N -1 3 225.273 1.525 50 0 BDAAHM CCOC(=O)[N-]C(=S)Nc1ccccn1 ZINC000008762196 170240590 /nfs/dbraw/zinc/24/05/90/170240590.db2.gz MUMSLALBASENQO-UHFFFAOYSA-N -1 3 225.273 1.525 50 0 BDAAHM CCOC(=O)c1cc(=O)[n-]c(=S)[nH]1 ZINC000017301772 170293243 /nfs/dbraw/zinc/29/32/43/170293243.db2.gz TUERDTSVYUIFEF-UHFFFAOYSA-N -1 3 200.219 1.021 50 0 BDAAHM CC[C@@]1(C)[N-]C(=O)[C@H](C(Cl)(Cl)Cl)O1 ZINC000071773024 171209990 /nfs/dbraw/zinc/20/99/90/171209990.db2.gz LGAGUEXDOQZRKH-XINAWCOVSA-N -1 3 246.521 1.998 50 0 BDAAHM CC[C@H](C)[C@@H](C)C(=O)Nc1nnc(OC)[n-]1 ZINC000097079779 171360773 /nfs/dbraw/zinc/36/07/73/171360773.db2.gz UCPMDNYUOVGZEZ-NKWVEPMBSA-N -1 3 226.280 1.434 50 0 BDAAHM CC[C@H](C)[C@@H](C)C(=O)Nc1n[n-]c(OC)n1 ZINC000097079779 171360774 /nfs/dbraw/zinc/36/07/74/171360774.db2.gz UCPMDNYUOVGZEZ-NKWVEPMBSA-N -1 3 226.280 1.434 50 0 BDAAHM CC[C@H](C)[C@@H](C)C(=O)Nc1nc(OC)n[n-]1 ZINC000097079779 171360776 /nfs/dbraw/zinc/36/07/76/171360776.db2.gz UCPMDNYUOVGZEZ-NKWVEPMBSA-N -1 3 226.280 1.434 50 0 BDAAHM COc1ccc(Cn2[n-]c(C)cc2=N)cc1 ZINC000103656110 175123459 /nfs/dbraw/zinc/12/34/59/175123459.db2.gz WGRIAFPKNAVNON-UHFFFAOYSA-N -1 3 217.272 1.661 50 0 BDAAHM COc1ccc2c(c1)C([O-])=C[C@@](O)(C(F)F)O2 ZINC000000438317 175207119 /nfs/dbraw/zinc/20/71/19/175207119.db2.gz QODJXMCLPVAXSU-NSHDSACASA-N -1 3 244.193 1.614 50 0 BDAAHM COc1ccc2c(c1)CCC[C@]2(N)C(=O)[O-] ZINC000019487551 175208693 /nfs/dbraw/zinc/20/86/93/175208693.db2.gz DQSOGXBMZXYQOZ-GFCCVEGCSA-N -1 3 221.256 1.270 50 0 biogenic BDAAHM COc1ccc2oc3c(nc[n-]c3=O)c2c1 ZINC000003984658 175232355 /nfs/dbraw/zinc/23/23/55/175232355.db2.gz FZGFWKPUEPWBER-UHFFFAOYSA-N -1 3 216.196 1.678 50 0 biogenic BDAAHM COc1ccccc1-c1cc(=O)[n-]c(N)n1 ZINC000039632796 175307894 /nfs/dbraw/zinc/30/78/94/175307894.db2.gz MJKOWDAVQNQHII-UHFFFAOYSA-N -1 3 217.228 1.028 50 0 BDAAHM COc1ccccc1CN(C)CC(=O)[O-] ZINC000013495657 175324513 /nfs/dbraw/zinc/32/45/13/175324513.db2.gz QLAGYRAQLZQQRM-UHFFFAOYSA-N -1 3 209.245 1.212 50 0 BDAAHM CC1(C)C(CNC(=O)c2cncc(=O)[n-]2)C1(C)C ZINC000534645371 323156732 /nfs/dbraw/zinc/15/67/32/323156732.db2.gz ASSYICORZIVRAM-UHFFFAOYSA-N -1 3 249.314 1.182 50 0 BDAAHM CC(C)C[C@@H](O)CNC(=O)c1ccccc1[O-] ZINC000084509822 488056350 /nfs/dbraw/zinc/05/63/50/488056350.db2.gz UAOSZWCAHMYVIA-SNVBAGLBSA-N -1 3 237.299 1.529 50 0 BDAAHM CO[C@@H]1CCN(Cc2ccc(CC(=O)[O-])cc2)C1 ZINC000300085155 487500578 /nfs/dbraw/zinc/50/05/78/487500578.db2.gz AGXAVVZUVCYBTB-CYBMUJFWSA-N -1 3 249.310 1.534 50 0 BDAAHM CCCC1(CCC)C(=O)[N-]C(=O)N=C1N ZINC000022018678 643399321 /nfs/dbraw/zinc/39/93/21/643399321.db2.gz SQIUPQMILOYKBN-UHFFFAOYSA-N -1 3 211.265 1.390 50 0 BDAAHM