smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C(=O)N2CCN[C@@H](C)C2)cc1 ZINC000062608747 178392131 /nfs/dbraw/zinc/39/21/31/178392131.db2.gz LWDAIRKTSYNTQV-NSHDSACASA-N 0 1 218.300 1.429 40 0 BDABMN Cc1ccc(C(=O)N2CCN[C@H](C)C2)cc1 ZINC000062608743 178392150 /nfs/dbraw/zinc/39/21/50/178392150.db2.gz LWDAIRKTSYNTQV-LLVKDONJSA-N 0 1 218.300 1.429 40 0 BDABMN CCN(CC)c1ccc(CCO)c(C)n1 ZINC000072224317 259322045 /nfs/dbraw/zinc/32/20/45/259322045.db2.gz NVDZZYAHDHGKIN-UHFFFAOYSA-N 0 1 208.305 1.771 40 0 BDABMN O=[N+]([O-])C1=CC2=NN=C(Br)[C@H]2C=C1 ZINC000329057758 398298510 /nfs/dbraw/zinc/29/85/10/398298510.db2.gz VYJWBZJHUHGCME-YFKPBYRVSA-N 0 1 242.032 1.496 40 0 BDABMN O=[N+]([O-])C1=CC2=NN=C(Br)[C@@H]2C=C1 ZINC000329057757 398298597 /nfs/dbraw/zinc/29/85/97/398298597.db2.gz VYJWBZJHUHGCME-RXMQYKEDSA-N 0 1 242.032 1.496 40 0 BDABMN O=C([O-])[C@H](Cc1cnc[nH]1)[NH2+]Cc1ccccc1 ZINC000015919758 342902957 /nfs/dbraw/zinc/90/29/57/342902957.db2.gz FOYXZVHDLXZETB-LBPRGKRZSA-N 0 1 245.282 1.195 40 0 BDABMN COc1ccc(CN2C[C@H](C)N(N)[C@@H](C)C2)cc1 ZINC000019167602 342942994 /nfs/dbraw/zinc/94/29/94/342942994.db2.gz RGRJYOKQNWGSAD-RYUDHWBXSA-N 0 1 249.358 1.464 40 0 BDABMN CCCc1ncc(CN2CC[C@@H](CO)C2)cn1 ZINC000019525727 342950993 /nfs/dbraw/zinc/95/09/93/342950993.db2.gz BXSKCKBJWTZMIM-LLVKDONJSA-N 0 1 235.331 1.243 40 0 BDABMN Nc1cc(=O)nc(Nc2cccc(Cl)c2)[nH]1 ZINC000020153948 342972191 /nfs/dbraw/zinc/97/21/91/342972191.db2.gz SEVVUQUDJQRXRS-UHFFFAOYSA-N 0 1 236.662 1.749 40 0 BDABMN CCCn1nccc1[C@@H]1CCC[N@@H+]1CC(=O)[O-] ZINC000012397313 343094277 /nfs/dbraw/zinc/09/42/77/343094277.db2.gz YXJQDFFHUKRTFP-JTQLQIEISA-N 0 1 237.303 1.515 40 0 BDABMN CCCn1nccc1[C@@H]1CCC[N@H+]1CC(=O)[O-] ZINC000012397313 343094279 /nfs/dbraw/zinc/09/42/79/343094279.db2.gz YXJQDFFHUKRTFP-JTQLQIEISA-N 0 1 237.303 1.515 40 0 BDABMN CCc1cc([C@@H]2CCC[N@H+]2CCC(=O)[O-])on1 ZINC000012398720 343094540 /nfs/dbraw/zinc/09/45/40/343094540.db2.gz IBSUMVYWTXKCGE-JTQLQIEISA-N 0 1 238.287 1.849 40 0 BDABMN CCSc1nc(-c2ccccn2)n[nH]1 ZINC000039225503 343122981 /nfs/dbraw/zinc/12/29/81/343122981.db2.gz QKOCVTJCUTWUGT-UHFFFAOYSA-N 0 1 206.274 1.979 40 0 BDABMN CC(C)c1ncc(C[N@H+]2CC[C@H](CO)C2)cn1 ZINC000019453984 187251573 /nfs/dbraw/zinc/25/15/73/187251573.db2.gz KKIRTSVRMWEFDO-NSHDSACASA-N 0 1 235.331 1.414 40 0 BDABMN CC(C)c1ncc(CN2CC[C@H](CO)C2)cn1 ZINC000019453984 187251575 /nfs/dbraw/zinc/25/15/75/187251575.db2.gz KKIRTSVRMWEFDO-NSHDSACASA-N 0 1 235.331 1.414 40 0 BDABMN CSc1ccc(C[N@@H+](C)CC(=O)[O-])cc1 ZINC000035084282 187257428 /nfs/dbraw/zinc/25/74/28/187257428.db2.gz CIEOAMHPPJYEIX-UHFFFAOYSA-N 0 1 225.313 1.925 40 0 BDABMN CC(C)N(CC(=O)c1cccs1)C(=O)CN ZINC000079436176 187262941 /nfs/dbraw/zinc/26/29/41/187262941.db2.gz AHQUPKIEBFTEHC-UHFFFAOYSA-N 0 1 240.328 1.127 40 0 BDABMN CC[C@@H]([C@H](N)c1ccccc1C)S(C)(=O)=O ZINC000096524899 343759005 /nfs/dbraw/zinc/75/90/05/343759005.db2.gz QZDWTXYMANREPD-NWDGAFQWSA-N 0 1 241.356 1.818 40 0 BDABMN COc1cccc2c(O)c(C)c(=O)[nH]c12 ZINC000238403100 537819400 /nfs/dbraw/zinc/81/94/00/537819400.db2.gz QMVJJOHZWLHFJM-UHFFFAOYSA-N 0 1 205.213 1.551 40 0 BDABMN CC[C@@H](C(=O)[O-])[N@H+]1CCCC[C@H]1COC ZINC000396061100 343810975 /nfs/dbraw/zinc/81/09/75/343810975.db2.gz JWCXZERAUYUXPH-UWVGGRQHSA-N 0 1 215.293 1.351 40 0 BDABMN Cn1ccnc1-c1cncc([C@@H]2CCCN2C)n1 ZINC000585178858 344276167 /nfs/dbraw/zinc/27/61/67/344276167.db2.gz SLMPYXHXCIFSFW-LBPRGKRZSA-N 0 1 243.314 1.644 40 0 BDABMN CC(=O)C1CN(Cc2ccccc2)CCC1=O ZINC000100129081 187290400 /nfs/dbraw/zinc/29/04/00/187290400.db2.gz BJCFFXXCSGAJQW-CYBMUJFWSA-N 0 1 231.295 1.667 40 0 BDABMN O=c1nc2[nH]onc-2nc1Nc1ccccc1F ZINC000008926748 187303268 /nfs/dbraw/zinc/30/32/68/187303268.db2.gz QYUFYLGYGFBHBM-UHFFFAOYSA-N 0 1 247.189 1.601 40 0 BDABMN Cc1cccc(C(=O)N2CCNC[C@H]2C)c1 ZINC000054370402 179010637 /nfs/dbraw/zinc/01/06/37/179010637.db2.gz ADQUYYWWURPHMP-LLVKDONJSA-N 0 1 218.300 1.429 40 0 BDABMN CCCCS(=O)(=O)C1CCCC1=O ZINC000001762029 346469420 /nfs/dbraw/zinc/46/94/20/346469420.db2.gz XCTQAWQDXBWPAD-SECBINFHSA-N 0 1 204.291 1.323 40 0 BDABMN Cc1ccccc1Nc1cc(=O)nc(N)[nH]1 ZINC000008616950 179307829 /nfs/dbraw/zinc/30/78/29/179307829.db2.gz OYSQFCAOBOBGOC-UHFFFAOYSA-N 0 1 216.244 1.404 40 0 BDABMN O=C([O-])[C@@H]1CCC[N@H+](Cc2ccc(O)cc2)C1 ZINC000038539860 348705100 /nfs/dbraw/zinc/70/51/00/348705100.db2.gz YUHANTRUEPPSDJ-LLVKDONJSA-N 0 1 235.283 1.689 40 0 BDABMN CCN(C[C@H]1SC(=N)NC1=O)c1ccccc1 ZINC000005322115 348741656 /nfs/dbraw/zinc/74/16/56/348741656.db2.gz JGGPEFRJJZTAEE-SNVBAGLBSA-N 0 1 249.339 1.679 40 0 BDABMN CNc1ncc(CNCc2ccc(F)cc2)cn1 ZINC000062717459 259407547 /nfs/dbraw/zinc/40/75/47/259407547.db2.gz QRKGJASVMQHMTR-UHFFFAOYSA-N 0 1 246.289 1.947 40 0 BDABMN CC(C)(C)[C@@H]1Cc2c(nc(N)[nH]c2=O)N1 ZINC000256051610 351033613 /nfs/dbraw/zinc/03/36/13/351033613.db2.gz JWBYMDLQLPBNFF-LURJTMIESA-N 0 1 208.265 1.147 40 0 BDABMN COc1cc(N)ccc1Sc1n[nH]c(C)n1 ZINC000070462288 188047287 /nfs/dbraw/zinc/04/72/87/188047287.db2.gz HUTCTGUWQMSSNB-UHFFFAOYSA-N 0 1 236.300 1.855 40 0 BDABMN COc1cc(N)ccc1Sc1nc(C)n[nH]1 ZINC000070462288 188047288 /nfs/dbraw/zinc/04/72/88/188047288.db2.gz HUTCTGUWQMSSNB-UHFFFAOYSA-N 0 1 236.300 1.855 40 0 BDABMN CCn1nc(CNC)cc1C(F)(F)F ZINC000072209728 188047528 /nfs/dbraw/zinc/04/75/28/188047528.db2.gz KWERGBHRPUWJOU-UHFFFAOYSA-N 0 1 207.199 1.641 40 0 BDABMN N[C@@H](Cc1ccccc1)C(=O)Nc1ccccn1 ZINC000011754340 355762758 /nfs/dbraw/zinc/76/27/58/355762758.db2.gz XTVJYMDZPSHWLC-LBPRGKRZSA-N 0 1 241.294 1.590 40 0 BDABMN NC(=O)[C@H]1CCCN1Cc1ccccc1 ZINC000039199442 181282384 /nfs/dbraw/zinc/28/23/84/181282384.db2.gz SOZQAONWQPHCPN-LLVKDONJSA-N 0 1 204.273 1.136 40 0 BDABMN CN(C)Cc1nn(C)c(N)c1-c1ccccc1 ZINC000026511934 357164338 /nfs/dbraw/zinc/16/43/38/357164338.db2.gz MWNPLYMUVIYVJQ-UHFFFAOYSA-N 0 1 230.315 1.731 40 0 BDABMN Cc1c(CNCc2cccn2C)cnn1C ZINC000020351184 357339521 /nfs/dbraw/zinc/33/95/21/357339521.db2.gz BICAFXRNDZUVHX-UHFFFAOYSA-N 0 1 218.304 1.357 40 0 BDABMN N[C@H](c1nnc(C2CC2)[nH]1)c1ccccc1 ZINC000041058752 358730566 /nfs/dbraw/zinc/73/05/66/358730566.db2.gz FERFRUNSZLTPKH-JTQLQIEISA-N 0 1 214.272 1.730 40 0 BDABMN O=C1OCc2c1c(Cl)c(F)cc2O ZINC000096171647 182835351 /nfs/dbraw/zinc/83/53/51/182835351.db2.gz GCAHDEIQQYGCSE-UHFFFAOYSA-N 0 1 202.568 1.855 40 0 BDABMN O=c1cn[n-]c(=S)n1-c1ccc(F)cc1 ZINC000100070511 183007060 /nfs/dbraw/zinc/00/70/60/183007060.db2.gz WMLZUBSNIWBQCB-UHFFFAOYSA-N 0 1 223.232 1.429 40 0 BDABMN O=c1cn[nH]c(=S)n1-c1ccc(F)cc1 ZINC000100070511 183007062 /nfs/dbraw/zinc/00/70/62/183007062.db2.gz WMLZUBSNIWBQCB-UHFFFAOYSA-N 0 1 223.232 1.429 40 0 BDABMN O=C([O-])C[N@H+](Cc1ccccn1)C1CC1 ZINC000037474597 383881925 /nfs/dbraw/zinc/88/19/25/383881925.db2.gz LKMQRRQUBVDMKX-UHFFFAOYSA-N 0 1 206.245 1.131 40 0 BDABMN O=C([O-])C[N@@H+](Cc1ccccn1)C1CC1 ZINC000037474597 383881930 /nfs/dbraw/zinc/88/19/30/383881930.db2.gz LKMQRRQUBVDMKX-UHFFFAOYSA-N 0 1 206.245 1.131 40 0 BDABMN CN[C@@H](CO)c1ccccc1Br ZINC000038121325 383978417 /nfs/dbraw/zinc/97/84/17/383978417.db2.gz JDFOEVZULSZZCM-VIFPVBQESA-N 0 1 230.105 1.702 40 0 BDABMN COC(=O)C=C1SC(=O)NC1=S ZINC000039280042 384111098 /nfs/dbraw/zinc/11/10/98/384111098.db2.gz DXGZVALUGJXQCZ-IHWYPQMZSA-N 0 1 203.244 1.032 40 0 BDABMN COC(=O)[C@H]1C[C@H](C)N1C1CCCCC1 ZINC000005464839 384114998 /nfs/dbraw/zinc/11/49/98/384114998.db2.gz WDIDDUQBKWESQH-GXSJLCMTSA-N 0 1 211.305 1.955 40 0 BDABMN CC(C)N(C)C[C@H]1CCCC[N@H+]1CC(=O)[O-] ZINC000079419748 384142085 /nfs/dbraw/zinc/14/20/85/384142085.db2.gz LROBTZBEXLWQHA-LLVKDONJSA-N 0 1 228.336 1.266 40 0 BDABMN CC(C)[N@H+](C)C[C@H]1CCCCN1CC(=O)[O-] ZINC000079419748 384142090 /nfs/dbraw/zinc/14/20/90/384142090.db2.gz LROBTZBEXLWQHA-LLVKDONJSA-N 0 1 228.336 1.266 40 0 BDABMN CC(C)[N@@H+](C)C[C@H]1CCCCN1CC(=O)[O-] ZINC000079419748 384142095 /nfs/dbraw/zinc/14/20/95/384142095.db2.gz LROBTZBEXLWQHA-LLVKDONJSA-N 0 1 228.336 1.266 40 0 BDABMN CCOc1ccc2[nH]c3c(ncnc3NN)c2c1 ZINC000408712481 384180851 /nfs/dbraw/zinc/18/08/51/384180851.db2.gz QPEHRWZUAHOLRR-UHFFFAOYSA-N 0 1 243.270 1.795 40 0 BDABMN Cc1cn[nH]c1[C@H]1CCCN1Cc1ncc[nH]1 ZINC000072357398 384214503 /nfs/dbraw/zinc/21/45/03/384214503.db2.gz WSXSXWRLZYSHBY-SNVBAGLBSA-N 0 1 231.303 1.778 40 0 BDABMN Cc1ccn([C@H](C)[C@H]2CCC[N@H+]2CC(=O)[O-])n1 ZINC000012398666 384317614 /nfs/dbraw/zinc/31/76/14/384317614.db2.gz HRUMMVJANJKEAO-GHMZBOCLSA-N 0 1 237.303 1.302 40 0 BDABMN O=C1CC[C@H]2[C@@H](CC[N@H+]2Cc2ccoc2)N1 ZINC000096056438 384428187 /nfs/dbraw/zinc/42/81/87/384428187.db2.gz HHTZSYNWSPBMRC-MNOVXSKESA-N 0 1 220.272 1.133 40 0 BDABMN O=C1CC[C@H]2[C@@H](CCN2Cc2ccoc2)N1 ZINC000096056438 384428196 /nfs/dbraw/zinc/42/81/96/384428196.db2.gz HHTZSYNWSPBMRC-MNOVXSKESA-N 0 1 220.272 1.133 40 0 BDABMN O=C1CCC[C@@]2(CCC[N@@H+](Cc3ccoc3)C2)N1 ZINC000096049934 384429524 /nfs/dbraw/zinc/42/95/24/384429524.db2.gz UBADBJGPDAYBSU-AWEZNQCLSA-N 0 1 248.326 1.914 40 0 BDABMN O=C1CCC[C@@]2(CCCN(Cc3ccoc3)C2)N1 ZINC000096049934 384429531 /nfs/dbraw/zinc/42/95/31/384429531.db2.gz UBADBJGPDAYBSU-AWEZNQCLSA-N 0 1 248.326 1.914 40 0 BDABMN NCc1coc(-c2ccc3c(c2)OCO3)n1 ZINC000082536397 384689217 /nfs/dbraw/zinc/68/92/17/384689217.db2.gz QJARZYMWPNQKON-UHFFFAOYSA-N 0 1 218.212 1.529 40 0 BDABMN [NH3+][C@H](C(=O)[O-])[C@H](Cc1ccccc1)c1cnc[nH]1 ZINC000026892252 384884094 /nfs/dbraw/zinc/88/40/94/384884094.db2.gz UDRASQJARDGTGR-PWSUYJOCSA-N 0 1 245.282 1.148 40 0 BDABMN CC[C@@H](O)c1cnc(N2CCN(C)CC2)c(C)c1 ZINC000072222562 385111296 /nfs/dbraw/zinc/11/12/96/385111296.db2.gz FGCOYFMHBPSDJF-CYBMUJFWSA-N 0 1 249.358 1.585 40 0 BDABMN COC(=O)[C@]12CC1=C(O)c1ccccc1O2 ZINC000085392918 385159188 /nfs/dbraw/zinc/15/91/88/385159188.db2.gz STIRRQJFADLRRK-UFBFGSQYSA-N 0 1 218.208 1.193 40 0 BDABMN Cc1[nH]nc2c1[C@H](c1ccccc1)N(C)C2=O ZINC000004908969 385178205 /nfs/dbraw/zinc/17/82/05/385178205.db2.gz OJFAVYGZEXHHOF-LBPRGKRZSA-N 0 1 227.267 1.893 40 0 BDABMN CSc1ncc(CNCc2ccncc2)cn1 ZINC000062717247 385711824 /nfs/dbraw/zinc/71/18/24/385711824.db2.gz FSWSHDXPYPPPOH-UHFFFAOYSA-N 0 1 246.339 1.883 40 0 BDABMN Cn1ccc(CN2CC[C@H](c3cc[nH]n3)C2)n1 ZINC000257303011 385762675 /nfs/dbraw/zinc/76/26/75/385762675.db2.gz SFKOTNFEHGORJU-JTQLQIEISA-N 0 1 231.303 1.133 40 0 BDABMN Fc1ccc2c(c1)[C@@]1(CCC2)COCCN1 ZINC000306145713 385995083 /nfs/dbraw/zinc/99/50/83/385995083.db2.gz OHUIDCSGLLSJSX-CYBMUJFWSA-N 0 1 221.275 1.977 40 0 BDABMN Fc1ccc2c(c1)CC[C@@]21COCCN1 ZINC000306145729 385995344 /nfs/dbraw/zinc/99/53/44/385995344.db2.gz OSFOGHVKUKJGSU-GFCCVEGCSA-N 0 1 207.248 1.587 40 0 BDABMN CCS(=O)(=O)[C@@H]1[C@H](N)[C@@H]1c1cccc(F)c1 ZINC000218545801 386704390 /nfs/dbraw/zinc/70/43/90/386704390.db2.gz VKDAXLOTUGJBND-AXFHLTTASA-N 0 1 243.303 1.054 40 0 BDABMN Cn1nccc1CNCc1cccs1 ZINC000020351271 387849332 /nfs/dbraw/zinc/84/93/32/387849332.db2.gz TXLIQAZFTWRFOS-UHFFFAOYSA-N 0 1 207.302 1.771 40 0 BDABMN CCOc1cccc([C@@H]2C[N@@H+](C)C[C@H]2C(=O)[O-])c1 ZINC000252514119 388653770 /nfs/dbraw/zinc/65/37/70/388653770.db2.gz BHWYOVSUOAGRSV-QWHCGFSZSA-N 0 1 249.310 1.815 40 0 BDABMN Cc1nnc([C@@H](N)c2ccc(C)cc2)[nH]1 ZINC000095534068 388777442 /nfs/dbraw/zinc/77/74/42/388777442.db2.gz ACBWLASJFWAAEI-JTQLQIEISA-N 0 1 202.261 1.470 40 0 BDABMN Cc1nc([C@H](N)c2ccc(F)cc2)n[nH]1 ZINC000095533234 388778029 /nfs/dbraw/zinc/77/80/29/388778029.db2.gz PYXKHRKHODNTCW-SECBINFHSA-N 0 1 206.224 1.300 40 0 BDABMN OCCN1CCN(c2cccc(Cl)c2)CC1 ZINC000019785884 132327267 /nfs/dbraw/zinc/32/72/67/132327267.db2.gz HYPXXPJLGDQJDV-UHFFFAOYSA-N 0 1 240.734 1.454 40 0 BDABMN C[C@@H]1CCC[C@H](C)N1c1nc(N)cc(=O)[nH]1 ZINC000019820080 132327685 /nfs/dbraw/zinc/32/76/85/132327685.db2.gz VRKKQKHQKGHDDT-OCAPTIKFSA-N 0 1 222.292 1.119 40 0 BDABMN CN1CCN(c2cccc(F)c2N)CC1 ZINC000037418995 132344577 /nfs/dbraw/zinc/34/45/77/132344577.db2.gz JEBYSTFHAYQSKN-UHFFFAOYSA-N 0 1 209.268 1.160 40 0 BDABMN CSc1c2c(cc3c1CNC[C@H]3O)OCO2 ZINC000261829838 135112154 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GPQZEWMWNLTQJG-UHFFFAOYSA-N 0 1 233.227 1.354 40 0 BDABMN CC[C@H](C(=O)N1CCNCC1)c1ccccc1 ZINC000019395772 171224985 /nfs/dbraw/zinc/22/49/85/171224985.db2.gz NJVQYOMNNOYWHE-ZDUSSCGKSA-N 0 1 232.327 1.612 40 0 BDABMN CN1CCC2(CC1)CC(=O)c1ccc(O)cc1O2 ZINC000225819109 173002074 /nfs/dbraw/zinc/00/20/74/173002074.db2.gz URYHXYNRMIMNCR-UHFFFAOYSA-N 0 1 247.294 1.822 40 0 BDABMN C[NH+]1CCC2(CC1)CC(=O)c1ccc([O-])cc1O2 ZINC000225819109 173002076 /nfs/dbraw/zinc/00/20/76/173002076.db2.gz URYHXYNRMIMNCR-UHFFFAOYSA-N 0 1 247.294 1.822 40 0 BDABMN C[N@H+]1CCC[C@]1(CCCc1cnccn1)C(=O)[O-] ZINC000072343798 173061497 /nfs/dbraw/zinc/06/14/97/173061497.db2.gz ZWRSJFPYLYRSSS-CYBMUJFWSA-N 0 1 249.314 1.348 40 0 BDABMN C[N@H+]1CCN(CC(=O)[O-])[C@H](c2ccccc2)C1 ZINC000036854490 173079509 /nfs/dbraw/zinc/07/95/09/173079509.db2.gz ZZBQAPMICOZWQI-LBPRGKRZSA-N 0 1 234.299 1.060 40 0 BDABMN COCCCn1c(C)nc2cc(N)ccc21 ZINC000052852424 174266551 /nfs/dbraw/zinc/26/65/51/174266551.db2.gz KMBIUDZTNVDUGZ-UHFFFAOYSA-N 0 1 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CN1CCN(c2ccnc(Cl)c2)CC1 ZINC000072228427 536424353 /nfs/dbraw/zinc/42/43/53/536424353.db2.gz LZNIGCHFFNADHP-UHFFFAOYSA-N 0 1 211.696 1.487 40 0 BDABMN Cc1nn(C)cc1CNCc1cnn(C(C)C)c1 ZINC000232782729 187326649 /nfs/dbraw/zinc/32/66/49/187326649.db2.gz RSGSGGDHISJBNH-UHFFFAOYSA-N 0 1 247.346 1.796 40 0 BDABMN CC(=O)[C@H]1C[C@H](c2ccccc2)OC1=O ZINC000036404959 343986071 /nfs/dbraw/zinc/98/60/71/343986071.db2.gz FGEUVZTUAALOEX-GHMZBOCLSA-N 0 1 204.225 1.880 40 0 BDABMN Cc1cc([NH2+][C@H](C)C(=O)[O-])c(C)cc1N ZINC000223780376 178184257 /nfs/dbraw/zinc/18/42/57/178184257.db2.gz IHGVKNOAUCFTHF-MRVPVSSYSA-N 0 1 208.261 1.771 40 0 BDABMN Cc1cc(O)c(=O)n(-c2ccccc2)c1 ZINC000021981324 178193027 /nfs/dbraw/zinc/19/30/27/178193027.db2.gz YQWKULMIIVZAOS-UHFFFAOYSA-N 0 1 201.225 1.852 40 0 in-vitro BDABMN Cc1ccc(C(=O)N2CCNC[C@@H]2C)cc1 ZINC000054370314 178392571 /nfs/dbraw/zinc/39/25/71/178392571.db2.gz FGORNGDKYBLCCA-NSHDSACASA-N 0 1 218.300 1.429 40 0 BDABMN [NH3+][C@@H](C(=O)[O-])C(F)(F)c1ccc(Cl)cc1 ZINC000004334622 342746768 /nfs/dbraw/zinc/74/67/68/342746768.db2.gz RGCJCUFCWFRKDQ-ZETCQYMHSA-N 0 1 235.617 1.844 40 0 BDABMN CCN(CC)CC(=O)Nc1cccc(N)c1 ZINC000008703585 342803008 /nfs/dbraw/zinc/80/30/08/342803008.db2.gz GOHHTRIDHXIBGE-UHFFFAOYSA-N 0 1 221.304 1.549 40 0 BDABMN CC(C)N(C)C[C@@H]1CCCC[N@H+]1CC(=O)[O-] ZINC000079419742 187262949 /nfs/dbraw/zinc/26/29/49/187262949.db2.gz LROBTZBEXLWQHA-NSHDSACASA-N 0 1 228.336 1.266 40 0 BDABMN CC(C)[N@H+](C)C[C@@H]1CCCCN1CC(=O)[O-] ZINC000079419742 187262950 /nfs/dbraw/zinc/26/29/50/187262950.db2.gz LROBTZBEXLWQHA-NSHDSACASA-N 0 1 228.336 1.266 40 0 BDABMN CC(C)[N@@H+](C)C[C@@H]1CCCCN1CC(=O)[O-] ZINC000079419742 187262952 /nfs/dbraw/zinc/26/29/52/187262952.db2.gz LROBTZBEXLWQHA-NSHDSACASA-N 0 1 228.336 1.266 40 0 BDABMN CC(C)[N@H+](CC(=O)[O-])[C@H](C)c1cnccn1 ZINC000079435974 187263088 /nfs/dbraw/zinc/26/30/88/187263088.db2.gz KZAKNMSMCUNMKY-SECBINFHSA-N 0 1 223.276 1.333 40 0 BDABMN CC(C)[N@@H+](CC(=O)[O-])[C@H](C)c1cnccn1 ZINC000079435974 187263089 /nfs/dbraw/zinc/26/30/89/187263089.db2.gz KZAKNMSMCUNMKY-SECBINFHSA-N 0 1 223.276 1.333 40 0 BDABMN CC[C@@H](C(=O)[O-])[N@H+]1CC[C@H](C(F)(F)F)C1 ZINC000389441517 343810284 /nfs/dbraw/zinc/81/02/84/343810284.db2.gz IUHZRYDRDSUWCO-BQBZGAKWSA-N 0 1 225.210 1.734 40 0 BDABMN CN1CC2(C1)C[C@H](Oc1cccnc1)CS2 ZINC000585105011 344134537 /nfs/dbraw/zinc/13/45/37/344134537.db2.gz NSEGZWRSURZZNK-NSHDSACASA-N 0 1 236.340 1.650 40 0 BDABMN Cc1cccc(C(=O)N2CCN[C@H](C)C2)c1 ZINC000062608749 179009889 /nfs/dbraw/zinc/00/98/89/179009889.db2.gz ROFFVQLXYMBJTD-LLVKDONJSA-N 0 1 218.300 1.429 40 0 BDABMN CO[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H]1C(=O)[O-] ZINC000247822380 349113236 /nfs/dbraw/zinc/11/32/36/349113236.db2.gz DMYVPYRBIFQPBV-VXGBXAGGSA-N 0 1 235.283 1.218 40 0 BDABMN Cc1[nH+]c2c(n1CC(=O)[O-])C[C@@H]1[C@H]2C1(C)C ZINC000020528669 180071515 /nfs/dbraw/zinc/07/15/15/180071515.db2.gz WSELKQVBCBLZJE-GMSGAONNSA-N 0 1 220.272 1.572 40 0 BDABMN Cc1cc(C)nc(N2N=C3CCC[C@@H]3C2=O)n1 ZINC000065166529 191137902 /nfs/dbraw/zinc/13/79/02/191137902.db2.gz HDBSOLRSYGENQM-VIFPVBQESA-N 0 1 230.271 1.596 40 0 BDABMN NC1(c2ccc(F)c(Cl)c2)COC1 ZINC000259425550 370912145 /nfs/dbraw/zinc/91/21/45/370912145.db2.gz ZGDSVCWRKUDTCK-UHFFFAOYSA-N 0 1 201.628 1.663 40 0 BDABMN O=C(Nc1ccccc1)Nc1nc(O)cc(=O)[nH]1 ZINC000016489669 182375393 /nfs/dbraw/zinc/37/53/93/182375393.db2.gz DXUGDAPXVWHSFL-UHFFFAOYSA-N 0 1 246.226 1.120 40 0 BDABMN O[C@H]1CN(Cc2cccnc2)CC[C@@]12CCCO2 ZINC000257233790 183243261 /nfs/dbraw/zinc/24/32/61/183243261.db2.gz GQTAUBVJMHCBEF-KBPBESRZSA-N 0 1 248.326 1.197 40 0 BDABMN c1cc2n(n1)[C@H](COCC1CCCC1)CNC2 ZINC000247877705 183376886 /nfs/dbraw/zinc/37/68/86/183376886.db2.gz OSMMVCALQPMDBD-ZDUSSCGKSA-N 0 1 235.331 1.734 40 0 BDABMN Cc1nc(C[NH+]2CCCC2)ncc1C(=O)[O-] ZINC000217344939 384179481 /nfs/dbraw/zinc/17/94/81/384179481.db2.gz ZXZWUQLBCLLEJT-UHFFFAOYSA-N 0 1 221.260 1.079 40 0 BDABMN COc1ccc2[nH]c3c(ncnc3NN)c2c1 ZINC000408712500 384180251 /nfs/dbraw/zinc/18/02/51/384180251.db2.gz XAOABNLKKSKRHN-UHFFFAOYSA-N 0 1 229.243 1.405 40 0 BDABMN Cc1cn[nH]c1[C@@H]1CCCN1Cc1ncc[nH]1 ZINC000072357397 384213371 /nfs/dbraw/zinc/21/33/71/384213371.db2.gz WSXSXWRLZYSHBY-JTQLQIEISA-N 0 1 231.303 1.778 40 0 BDABMN CNc1c(N)cncc1Br ZINC000042750178 384240788 /nfs/dbraw/zinc/24/07/88/384240788.db2.gz CEEXBFOWCDXSEN-UHFFFAOYSA-N 0 1 202.055 1.468 40 0 BDABMN CO[C@H]1CN(Cc2ccccn2)[C@@H]2CCCO[C@@H]21 ZINC000096057410 384431753 /nfs/dbraw/zinc/43/17/53/384431753.db2.gz IOCYFHXAVSAGAU-RDBSUJKOSA-N 0 1 248.326 1.460 40 0 BDABMN CCOC[C@H]1CN(CC2CC2)Cc2ncn(C)c21 ZINC000096060223 384432504 /nfs/dbraw/zinc/43/25/04/384432504.db2.gz IDODUAGGQXQLBH-GFCCVEGCSA-N 0 1 249.358 1.766 40 0 BDABMN Nc1nc(C2CC2)cc(N2CCCC2)n1 ZINC000078404605 384443180 /nfs/dbraw/zinc/44/31/80/384443180.db2.gz QSMJLESEVXIQNG-UHFFFAOYSA-N 0 1 204.277 1.536 40 0 BDABMN COc1ccc(Cn2c[nH+]cc2C(=O)[O-])cc1 ZINC000082326570 384612226 /nfs/dbraw/zinc/61/22/26/384612226.db2.gz QEQWDHZSGCUFBY-UHFFFAOYSA-N 0 1 232.239 1.638 40 0 BDABMN CC(=O)C1CN(Cc2ccccc2)CCC1=O ZINC000100129077 384618869 /nfs/dbraw/zinc/61/88/69/384618869.db2.gz BJCFFXXCSGAJQW-ZDUSSCGKSA-N 0 1 231.295 1.667 40 0 BDABMN CC(O)=CC(=O)SC1=NCCS1 ZINC000104319511 384820682 /nfs/dbraw/zinc/82/06/82/384820682.db2.gz DARDTIMFIRXWQA-UHFFFAOYSA-N 0 1 203.288 1.328 40 0 BDABMN CC[C@H]([C@@H](N)c1ccc(C)cc1)S(C)(=O)=O ZINC000096524886 385277307 /nfs/dbraw/zinc/27/73/07/385277307.db2.gz UMDNLKUZIWUFBZ-NEPJUHHUSA-N 0 1 241.356 1.818 40 0 BDABMN CCS(=O)(=O)[C@@H](C)[C@@H](N)c1cccc(C)c1 ZINC000096524849 385278061 /nfs/dbraw/zinc/27/80/61/385278061.db2.gz CUAMCGFUXCZKCP-CMPLNLGQSA-N 0 1 241.356 1.818 40 0 BDABMN Cc1ccc2c(c1)CC[C@@]21COCCN1 ZINC000306145467 385995072 /nfs/dbraw/zinc/99/50/72/385995072.db2.gz GAKWBNMOAPWBQT-CYBMUJFWSA-N 0 1 203.285 1.756 40 0 BDABMN Cc1nn(C)cc1CNCc1cnn(C)c1C ZINC000020349856 387848774 /nfs/dbraw/zinc/84/87/74/387848774.db2.gz OUJADYXNWUGJSC-UHFFFAOYSA-N 0 1 233.319 1.060 40 0 BDABMN Cn1cc(CNCc2ccc(F)s2)cn1 ZINC000256052406 387860242 /nfs/dbraw/zinc/86/02/42/387860242.db2.gz NDXFKWUSKZKBAK-UHFFFAOYSA-N 0 1 225.292 1.911 40 0 BDABMN CNc1ncc(CNCc2ccncc2)cn1 ZINC000062717479 388655798 /nfs/dbraw/zinc/65/57/98/388655798.db2.gz AIISHJOCFOFVGS-UHFFFAOYSA-N 0 1 229.287 1.203 40 0 BDABMN CN[C@H](C(N)=O)c1ccc(Br)cc1 ZINC000095619276 388779499 /nfs/dbraw/zinc/77/94/99/388779499.db2.gz LUQRIHNQYMTUHD-QMMMGPOBSA-N 0 1 243.104 1.195 40 0 BDABMN CCOC(=O)[C@@H](C)Sc1nnc(C)[nH]1 ZINC000032598914 170248218 /nfs/dbraw/zinc/24/82/18/170248218.db2.gz QMUMYLCXEZVHHX-RXMQYKEDSA-N 0 1 215.278 1.157 40 0 BDABMN CCOC(=O)[C@@H](C)Sc1nc(C)n[nH]1 ZINC000032598914 170248219 /nfs/dbraw/zinc/24/82/19/170248219.db2.gz QMUMYLCXEZVHHX-RXMQYKEDSA-N 0 1 215.278 1.157 40 0 BDABMN CCn1ncc(C)c1CNCc1cnn(C)c1 ZINC000256051319 172254565 /nfs/dbraw/zinc/25/45/65/172254565.db2.gz IRFNBKPJIDPORR-UHFFFAOYSA-N 0 1 233.319 1.235 40 0 BDABMN CCn1nccc1[C@@H]1CCC[N@@H+]1CC(=O)[O-] ZINC000012397299 172277261 /nfs/dbraw/zinc/27/72/61/172277261.db2.gz BDEZDYMPROIVDM-VIFPVBQESA-N 0 1 223.276 1.125 40 0 BDABMN CCn1nccc1[C@@H]1CCC[N@H+]1CC(=O)[O-] ZINC000012397299 172277264 /nfs/dbraw/zinc/27/72/64/172277264.db2.gz BDEZDYMPROIVDM-VIFPVBQESA-N 0 1 223.276 1.125 40 0 BDABMN C[N@H+]1CCC[C@H](c2cccc(CCC(=O)[O-])n2)C1 ZINC000072344304 173048103 /nfs/dbraw/zinc/04/81/03/173048103.db2.gz ZMGYRYBRWXVLHA-NSHDSACASA-N 0 1 248.326 1.908 40 0 BDABMN C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](OC(=S)[S-])C2 ZINC000103583525 173206560 /nfs/dbraw/zinc/20/65/60/173206560.db2.gz QYJAVDLADAWSAY-JIGDXULJSA-N 0 1 217.359 1.843 40 0 BDABMN CNCc1nc(=O)c2c3c(sc2[nH]1)CCCC3 ZINC000031760988 173394407 /nfs/dbraw/zinc/39/44/07/173394407.db2.gz OSWPWNLULQWKAH-UHFFFAOYSA-N 0 1 249.339 1.583 40 0 BDABMN COc1ccc(-c2c(N)n[nH]c2CN(C)C)cc1 ZINC000026511492 175029733 /nfs/dbraw/zinc/02/97/33/175029733.db2.gz HXGDRVLXHIMUAI-UHFFFAOYSA-N 0 1 246.314 1.729 40 0 BDABMN COc1ccc2c(c1)CCC[C@]21COCCN1 ZINC000306145670 175208837 /nfs/dbraw/zinc/20/88/37/175208837.db2.gz MXMDQXZXLXWSDW-AWEZNQCLSA-N 0 1 233.311 1.847 40 0 BDABMN COc1cccc(-c2nc(C)c(C[NH3+])c(=O)[n-]2)c1 ZINC000084557181 175236546 /nfs/dbraw/zinc/23/65/46/175236546.db2.gz WTYSZTBSEZKDQQ-UHFFFAOYSA-N 0 1 245.282 1.213 40 0 BDABMN COc1cccc(C[N@H+]2CCC[C@@H](C(=O)[O-])C2)c1 ZINC000003749271 175258253 /nfs/dbraw/zinc/25/82/53/175258253.db2.gz SIICTGGICRIQIF-GFCCVEGCSA-N 0 1 249.310 1.992 40 0 BDABMN C[C@@H]1CN(C(=O)CCC2CCCC2)CCN1 ZINC000067799323 176244773 /nfs/dbraw/zinc/24/47/73/176244773.db2.gz IGVPCETVEVOYFJ-LLVKDONJSA-N 0 1 224.348 1.777 40 0 BDABMN C[C@H]([C@@H]1CCC[N@H+]1CCC(=O)[O-])n1cccn1 ZINC000012398712 177031186 /nfs/dbraw/zinc/03/11/86/177031186.db2.gz SBSMCCQSOITJKW-MNOVXSKESA-N 0 1 237.303 1.383 40 0 BDABMN C[C@H](c1ccccn1)[N@H+](CC(=O)[O-])C1CC1 ZINC000079421874 177043954 /nfs/dbraw/zinc/04/39/54/177043954.db2.gz WHQKEVNWAATZMO-SECBINFHSA-N 0 1 220.272 1.692 40 0 BDABMN C[C@H](c1ccccn1)[N@@H+](CC(=O)[O-])C1CC1 ZINC000079421874 177043956 /nfs/dbraw/zinc/04/39/56/177043956.db2.gz WHQKEVNWAATZMO-SECBINFHSA-N 0 1 220.272 1.692 40 0 BDABMN C[C@H](c1cnccn1)N1CCC(CO)CC1 ZINC000072203848 177050845 /nfs/dbraw/zinc/05/08/45/177050845.db2.gz QRLONDWFCDODGS-SNVBAGLBSA-N 0 1 221.304 1.242 40 0 BDABMN O=C([O-])[C@@H]1CC[C@@H]2[C@H](C[C@H]3CCC[N@H+]32)C1 ZINC000109274875 488041182 /nfs/dbraw/zinc/04/11/82/488041182.db2.gz LMMIQQXNABPYTE-LMLFDSFASA-N 0 1 209.289 1.724 40 0 BDABMN O=C([O-])C1[C@@H]2C[N@H+](Cc3ccccc3)C[C@H]12 ZINC000034586257 490106201 /nfs/dbraw/zinc/10/62/01/490106201.db2.gz YGNSZJXUFXZCPP-FOSCPWQOSA-N 0 1 217.268 1.449 40 0 BDABMN CC(C)c1ccc(N2C(=O)[C@@H](N)[C@H]2C)cc1 ZINC000225776080 519836771 /nfs/dbraw/zinc/83/67/71/519836771.db2.gz ZFJRRHWMTSTSBR-SKDRFNHKSA-N 0 1 218.300 1.872 40 0 BDABMN C[C@H]1[C@H](N)C(=O)N1c1ccc2ccccc2c1 ZINC000225776789 525104545 /nfs/dbraw/zinc/10/45/45/525104545.db2.gz BYHYCDUINMCLOR-ZANVPECISA-N 0 1 226.279 1.902 40 0 BDABMN Cc1nc(C2CC2)c(Br)c(=O)[nH]1 ZINC000084198900 526770203 /nfs/dbraw/zinc/77/02/03/526770203.db2.gz UCFYIVADFYPMJB-UHFFFAOYSA-N 0 1 229.077 1.718 40 0 BDABMN CN1CC[C@H](c2ccccc2F)C(CO)C1 ZINC001560407646 991459821 /nfs/dbraw/zinc/45/98/21/991459821.db2.gz WXHLRTXCEVNABD-NSHDSACASA-N 0 1 222.283 1.812 40 0 BDABMN O=C([O-])c1c[nH+]cn1Cc1cccc(F)c1 ZINC000075147183 398216905 /nfs/dbraw/zinc/21/69/05/398216905.db2.gz GKTNLPZJQBSCPU-UHFFFAOYSA-N 0 1 220.203 1.769 40 0 BDABMN Cc1c[nH]nc1[C@@H]1CCN(Cc2ccn(C)n2)C1 ZINC000257333017 187330633 /nfs/dbraw/zinc/33/06/33/187330633.db2.gz XZRMAXNAVHQBFG-LLVKDONJSA-N 0 1 245.330 1.441 40 0 BDABMN COCc1nc([C@H]2CCC[N@H+]2C)cc(=O)[nH]1 ZINC000072209946 259316129 /nfs/dbraw/zinc/31/61/29/259316129.db2.gz WSELIIAPSQNLNG-SECBINFHSA-N 0 1 223.276 1.095 40 0 BDABMN CCN(CC)C(=O)N1C[C@H]2CC[C@@H](C1)[N@@H+]2C ZINC000001560212 342702737 /nfs/dbraw/zinc/70/27/37/342702737.db2.gz IGWNZHDOSCBVCM-PHIMTYICSA-N 0 1 225.336 1.227 40 0 BDABMN CCN(CC)C(=O)N1C[C@H]2CC[C@@H](C1)N2C ZINC000001560212 342702739 /nfs/dbraw/zinc/70/27/39/342702739.db2.gz IGWNZHDOSCBVCM-PHIMTYICSA-N 0 1 225.336 1.227 40 0 BDABMN [NH3+][C@@H](C(=O)[O-])C(F)(F)c1ccccc1 ZINC000004204220 342744070 /nfs/dbraw/zinc/74/40/70/342744070.db2.gz JBEORUXTAHKJOG-ZETCQYMHSA-N 0 1 201.172 1.190 40 0 BDABMN Cc1cc(NC(=O)CN)n(-c2ccccc2)n1 ZINC000072220465 259319375 /nfs/dbraw/zinc/31/93/75/259319375.db2.gz HIJMDJZQGXPXIC-UHFFFAOYSA-N 0 1 230.271 1.078 40 0 BDABMN C=Cc1cnc(N2CCN(C)CC2)c(C)c1 ZINC000072222571 259320690 /nfs/dbraw/zinc/32/06/90/259320690.db2.gz VXQBNEJUAAWJPS-UHFFFAOYSA-N 0 1 217.316 1.785 40 0 BDABMN Cc1ccc(NC(=O)Nc2nn[nH]n2)cc1 ZINC000006922987 342786139 /nfs/dbraw/zinc/78/61/39/342786139.db2.gz BPGUYQCUNAHOAF-UHFFFAOYSA-N 0 1 218.220 1.152 40 0 BDABMN CCN1CCN(c2cc(C)c(CO)cn2)CC1 ZINC000072223620 259321470 /nfs/dbraw/zinc/32/14/70/259321470.db2.gz DECHRDWCXPQPGN-UHFFFAOYSA-N 0 1 235.331 1.024 40 0 BDABMN Cc1[nH+]c(N2CCCC2)ccc1C(=O)[O-] ZINC000072224512 259321994 /nfs/dbraw/zinc/32/19/94/259321994.db2.gz 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1.513 40 0 BDABMN CN[C@@H](C(N)=O)c1ccc(C(F)(F)F)cc1 ZINC000037869918 384386592 /nfs/dbraw/zinc/38/65/92/384386592.db2.gz SEZGNACPMHKMFM-MRVPVSSYSA-N 0 1 232.205 1.451 40 0 BDABMN C[C@@H]1c2ncc(COCC3CC3)n2CCN1C ZINC000096109756 384435872 /nfs/dbraw/zinc/43/58/72/384435872.db2.gz ZGMUUIOYDUNMDN-SNVBAGLBSA-N 0 1 235.331 1.816 40 0 BDABMN CCS(=O)(=O)C1(c2nc(CN)cs2)CC1 ZINC000096531941 385282499 /nfs/dbraw/zinc/28/24/99/385282499.db2.gz SBUQRLYEWBSGHG-UHFFFAOYSA-N 0 1 246.357 1.026 40 0 BDABMN CCS(=O)(=O)[C@H](C)[C@H](N)c1ccc(F)cc1 ZINC000075418439 385450043 /nfs/dbraw/zinc/45/00/43/385450043.db2.gz OZNZRGYPCXWEAQ-KCJUWKMLSA-N 0 1 245.319 1.649 40 0 BDABMN COCc1n[nH]c(-c2ccc(OC)c(OC)c2)n1 ZINC000062718937 385730839 /nfs/dbraw/zinc/73/08/39/385730839.db2.gz OMRNRCVEQIIZBE-UHFFFAOYSA-N 0 1 249.270 1.635 40 0 BDABMN Cc1cn[nH]c1[C@@H]1COCCN1c1ncccn1 ZINC000257248052 385755205 /nfs/dbraw/zinc/75/52/05/385755205.db2.gz JBUMQABVHYGMCJ-JTQLQIEISA-N 0 1 245.286 1.086 40 0 BDABMN 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/nfs/dbraw/zinc/32/03/30/171320330.db2.gz PACWFAYQRNNDBF-QMMMGPOBSA-N 0 1 236.319 1.226 40 0 BDABMN C[N@H+]1CCCN(Cc2cccc(C(=O)[O-])c2)CC1 ZINC000021512805 173015939 /nfs/dbraw/zinc/01/59/39/173015939.db2.gz HZVHQQUCGJKEAH-UHFFFAOYSA-N 0 1 248.326 1.522 40 0 BDABMN CN1CCC[N@H+](Cc2cccc(C(=O)[O-])c2)CC1 ZINC000021512805 173015942 /nfs/dbraw/zinc/01/59/42/173015942.db2.gz HZVHQQUCGJKEAH-UHFFFAOYSA-N 0 1 248.326 1.522 40 0 BDABMN CN1CCC[N@@H+](Cc2cccc(C(=O)[O-])c2)CC1 ZINC000021512805 173015943 /nfs/dbraw/zinc/01/59/43/173015943.db2.gz HZVHQQUCGJKEAH-UHFFFAOYSA-N 0 1 248.326 1.522 40 0 BDABMN CN1CCC[C@H]1c1[nH]nc2c1C(=O)CCC2 ZINC000096515792 173058225 /nfs/dbraw/zinc/05/82/25/173058225.db2.gz KYVUSLKQRMAHBZ-VIFPVBQESA-N 0 1 219.288 1.695 40 0 BDABMN CN1CCC[C@H]1c1cnc(N2CCOC2=O)cn1 ZINC000257217694 173058290 /nfs/dbraw/zinc/05/82/90/173058290.db2.gz DAENNKHENYIYIA-JTQLQIEISA-N 0 1 248.286 1.200 40 0 BDABMN C[NH2+]C[C@@H](O)c1ccc(Br)c([O-])c1 ZINC000077284972 173366409 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1.317 40 0 BDABMN CCCCCNc1nc2c(ncnc2N)[nH]1 ZINC000004367296 342747113 /nfs/dbraw/zinc/74/71/13/342747113.db2.gz UCZRVWOSFMDFQY-UHFFFAOYSA-N 0 1 220.280 1.537 40 0 BDABMN O=C(c1cn[nH]c1)c1cc(F)ccc1O ZINC000003285224 342732211 /nfs/dbraw/zinc/73/22/11/342732211.db2.gz AIPGHCGSUWDJOL-UHFFFAOYSA-N 0 1 206.176 1.485 40 0 BDABMN O=C([O-])[C@@H]1CCC[N@H+]1Cc1ccc2c(c1)OCO2 ZINC000003747882 342737456 /nfs/dbraw/zinc/73/74/56/342737456.db2.gz AOSHOZJOECVLHX-JTQLQIEISA-N 0 1 249.266 1.464 40 0 in-vitro BDABMN COc1cc(CNCC(OC)OC)ccc1O ZINC000003847439 342738038 /nfs/dbraw/zinc/73/80/38/342738038.db2.gz IMOOKUBCIPWRMQ-UHFFFAOYSA-N 0 1 241.287 1.109 40 0 BDABMN Cc1ccc(NC(=O)CN2CCCC2)c(N)c1 ZINC000008703610 342802976 /nfs/dbraw/zinc/80/29/76/342802976.db2.gz BGKICLVXCZMOKD-UHFFFAOYSA-N 0 1 233.315 1.612 40 0 BDABMN Cc1cnc(NC[C@H]2CCCO2)c(N)c1 ZINC000036226368 342898603 /nfs/dbraw/zinc/89/86/03/342898603.db2.gz KWVBGUXOSBONQM-SECBINFHSA-N 0 1 207.277 1.563 40 0 BDABMN CS[C@H]1NN=C(C(C)(C)C)C(=N)N1 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YIKFMXWZRKRBSC-SECBINFHSA-N 0 1 239.282 1.811 40 0 BDABMN CCOC[C@H]1CNCc2nn(CC3CC3)cc21 ZINC000306124128 388628960 /nfs/dbraw/zinc/62/89/60/388628960.db2.gz BGVQNUDJNDDLIO-LLVKDONJSA-N 0 1 235.331 1.516 40 0 BDABMN Fc1cnc(N2CCN(C3CCC3)CC2)nc1 ZINC000244975273 132302850 /nfs/dbraw/zinc/30/28/50/132302850.db2.gz IJAALFCUCXVJFO-UHFFFAOYSA-N 0 1 236.294 1.290 40 0 BDABMN Cc1cc(=O)n2[n-]c3c(c2n1)C[N@@H+](C)CC3 ZINC000103888779 168138242 /nfs/dbraw/zinc/13/82/42/168138242.db2.gz RDQDPXDNPZXKHW-UHFFFAOYSA-N 0 1 218.260 1.007 40 0 BDABMN CCC(=O)N1CCNC[C@H]1c1ccccc1 ZINC000062608787 168221741 /nfs/dbraw/zinc/22/17/41/168221741.db2.gz GFBPXXMWACDMRZ-LBPRGKRZSA-N 0 1 218.300 1.570 40 0 BDABMN CCOC(=O)c1cc2cc(F)c[nH]c-2n1 ZINC000072482162 170293992 /nfs/dbraw/zinc/29/39/92/170293992.db2.gz WWQDGBCPFZOGBI-UHFFFAOYSA-N 0 1 208.192 1.879 40 0 BDABMN CC[C@@](C)(C(=O)[O-])[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000022122842 171163616 /nfs/dbraw/zinc/16/36/16/171163616.db2.gz OUPSSSAVPJVFLA-NGZCFLSTSA-N 0 1 215.293 1.349 40 0 BDABMN CCn1cc(-c2cc(CNC)no2)c(C)n1 ZINC000026545463 172149511 /nfs/dbraw/zinc/14/95/11/172149511.db2.gz SHRYJSFRFAGJRO-UHFFFAOYSA-N 0 1 220.276 1.586 40 0 BDABMN CCn1ccc([C@H]2CCC[N@H+]2CCC(=O)[O-])n1 ZINC000012398746 172201533 /nfs/dbraw/zinc/20/15/33/172201533.db2.gz ORKGMBBURMIEJB-LLVKDONJSA-N 0 1 237.303 1.515 40 0 BDABMN CNc1cc(C2CC2)nc(NC(C)C)n1 ZINC000329017373 173207937 /nfs/dbraw/zinc/20/79/37/173207937.db2.gz NLDXGUAQZXIRCK-UHFFFAOYSA-N 0 1 206.293 1.060 40 0 BDABMN CNc1nc(NC(C)C)cc(C2CC2)n1 ZINC000329071442 173209049 /nfs/dbraw/zinc/20/90/49/173209049.db2.gz ZPVJTZWCTOULMK-UHFFFAOYSA-N 0 1 206.293 1.060 40 0 BDABMN COc1ccc([C@H]2NCCO2)cc1OC ZINC000057548148 175198842 /nfs/dbraw/zinc/19/88/42/175198842.db2.gz TZYUWERDWYOBBN-NSHDSACASA-N 0 1 209.245 1.322 40 0 BDABMN COc1cccc(C=O)c1OCCN1CCCC1 ZINC000011993368 175249317 /nfs/dbraw/zinc/24/93/17/175249317.db2.gz VJCJAXDXVJCMCA-UHFFFAOYSA-N 0 1 249.310 1.982 40 0 BDABMN C[C@@H]([C@@H](N)c1ccc(Cl)cc1)S(C)(=O)=O ZINC000075418382 176011262 /nfs/dbraw/zinc/01/12/62/176011262.db2.gz PLCMMWZDOGFYIG-OIBJUYFYSA-N 0 1 247.747 1.773 40 0 BDABMN C[C@H]([C@@H](N)c1cccc(Cl)c1)S(C)(=O)=O ZINC000096524770 177030713 /nfs/dbraw/zinc/03/07/13/177030713.db2.gz PXXNSOTWTKWDKJ-GMSGAONNSA-N 0 1 247.747 1.773 40 0 BDABMN C[C@H](c1cnccn1)N1CCC[C@H](CO)C1 ZINC000072202899 177051565 /nfs/dbraw/zinc/05/15/65/177051565.db2.gz ZXTPHABXDVSFCI-MNOVXSKESA-N 0 1 221.304 1.242 40 0 BDABMN C[C@H]1CC(C)(C)N[C@H]([C@@H]2CCC=CO2)N1 ZINC000019325703 177064139 /nfs/dbraw/zinc/06/41/39/177064139.db2.gz HDKKTOGRZBBVBD-GARJFASQSA-N 0 1 210.321 1.755 40 0 BDABMN C[C@H]1CNCCN1C(=O)Cc1ccccc1 ZINC000054369917 177282509 /nfs/dbraw/zinc/28/25/09/177282509.db2.gz SMDZTRJGADQMTK-NSHDSACASA-N 0 1 218.300 1.049 40 0 BDABMN C[C@H]1CNCCN1C(=O)c1ccc(Cl)cc1 ZINC000054370263 177283925 /nfs/dbraw/zinc/28/39/25/177283925.db2.gz FZBKOAFOFNBYCS-VIFPVBQESA-N 0 1 238.718 1.774 40 0 BDABMN CC(C)c1ccc(N2C(=O)[C@H](N)[C@H]2C)cc1 ZINC000225776104 519836740 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CC[C@H]1CCCCN1Cc1cc(N)n(C)n1 ZINC000058083896 487916475 /nfs/dbraw/zinc/91/64/75/487916475.db2.gz NSCIMBSQTMVVSI-NSHDSACASA-N 0 1 222.336 1.767 40 0 BDABMN Cc1cc([NH2+][C@H](C)C(=O)[O-])cc(C)c1N ZINC000223773536 178184904 /nfs/dbraw/zinc/18/49/04/178184904.db2.gz GPOGVCTVQSURMY-MRVPVSSYSA-N 0 1 208.261 1.771 40 0 BDABMN Cc1ccc(C(=O)N2CCNC[C@H]2C)cc1 ZINC000054370316 178391887 /nfs/dbraw/zinc/39/18/87/178391887.db2.gz FGORNGDKYBLCCA-LLVKDONJSA-N 0 1 218.300 1.429 40 0 BDABMN CCC[C@H]1NCCO[C@@]1(O)c1ccccc1 ZINC000001622221 342706240 /nfs/dbraw/zinc/70/62/40/342706240.db2.gz UXBDYFZMNRGSOT-OLZOCXBDSA-N 0 1 221.300 1.620 40 0 BDABMN Cn1cc(CNCc2cc(F)cc(F)c2)cn1 ZINC000012395219 342851026 /nfs/dbraw/zinc/85/10/26/342851026.db2.gz RGTULZHECNZRLP-UHFFFAOYSA-N 0 1 237.253 1.988 40 0 BDABMN Cn1cc2c(n1)[C@@H](CNCc1ccoc1)OCC2 ZINC000096059675 398312389 /nfs/dbraw/zinc/31/23/89/398312389.db2.gz JUDWIJMPNUJCFY-GFCCVEGCSA-N 0 1 247.298 1.417 40 0 BDABMN CCOc1ccccc1/C=C1\NC(=O)NC1=O ZINC000015012966 342890663 /nfs/dbraw/zinc/89/06/63/342890663.db2.gz HEVMPJZRFSDLON-CLFYSBASSA-N 0 1 232.239 1.266 40 0 BDABMN CC(=C\c1ccccc1)/C=C1/NC(=O)NC1=O ZINC000016958400 342917951 /nfs/dbraw/zinc/91/79/51/342917951.db2.gz HALGCYDWRZUPLI-BIZFVBGRSA-N 0 1 228.251 1.813 40 0 BDABMN C[N@@H+](CC(=O)[O-])Cc1cccc(Cl)c1 ZINC000032012864 343290120 /nfs/dbraw/zinc/29/01/20/343290120.db2.gz RHAYBFIPXOYCFN-UHFFFAOYSA-N 0 1 213.664 1.856 40 0 BDABMN CN(CCO)Cc1ccc(Cl)nc1 ZINC000037899261 343313508 /nfs/dbraw/zinc/31/35/08/343313508.db2.gz IFPVSBHFHFSCHH-UHFFFAOYSA-N 0 1 200.669 1.159 40 0 BDABMN C[C@H](Cn1c[nH+]c2c1CCCC2)C(=O)[O-] ZINC000127256968 344091936 /nfs/dbraw/zinc/09/19/36/344091936.db2.gz WTGRMTXVOJHGGC-MRVPVSSYSA-N 0 1 208.261 1.483 40 0 BDABMN CCN1CCC[C@@H]1c1cccc(C(=O)NC)n1 ZINC000205675426 347453486 /nfs/dbraw/zinc/45/34/86/347453486.db2.gz DODYLWFIYADOOC-GFCCVEGCSA-N 0 1 233.315 1.598 40 0 BDABMN Cc1ccccc1C(=O)N1CCNC[C@H]1C ZINC000054370358 179247464 /nfs/dbraw/zinc/24/74/64/179247464.db2.gz 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247.346 1.562 40 0 BDABMN Cc1nc(C[NH+]2CCCCC2)ncc1C(=O)[O-] ZINC000217344739 388569717 /nfs/dbraw/zinc/56/97/17/388569717.db2.gz FNKOJJWEHKNTSE-UHFFFAOYSA-N 0 1 235.287 1.469 40 0 BDABMN CC(C)[N@H+](C)Cc1cnc2n1CC[NH2+][C@H]2C ZINC000107491733 388616802 /nfs/dbraw/zinc/61/68/02/388616802.db2.gz MGTIVKYUTVTQBE-JTQLQIEISA-N 0 1 222.336 1.388 40 0 BDABMN CN[C@@H](C)C(=O)c1cc2c(c(OC)c1)OCO2 ZINC000299817217 388618589 /nfs/dbraw/zinc/61/85/89/388618589.db2.gz MPMHRFOOZMFFBD-ZETCQYMHSA-N 0 1 237.255 1.215 40 0 in-vitro BDABMN CN1CCN(c2ccccc2-n2cnnc2)CC1 ZINC000057328241 132301078 /nfs/dbraw/zinc/30/10/78/132301078.db2.gz ICWDEBLWPKYRIW-UHFFFAOYSA-N 0 1 243.314 1.019 40 0 BDABMN C[C@@H]1CCC[C@@H](C)N1c1nc(N)cc(=O)[nH]1 ZINC000019820078 132327613 /nfs/dbraw/zinc/32/76/13/132327613.db2.gz VRKKQKHQKGHDDT-HTQZYQBOSA-N 0 1 222.292 1.119 40 0 BDABMN CC(=O)O[C@H]1C[N@@H+](C)CC=C1c1ccccc1 ZINC000001585515 397917850 /nfs/dbraw/zinc/91/78/50/397917850.db2.gz MIOQWSQOMBWYPJ-AWEZNQCLSA-N 0 1 231.295 1.947 40 0 BDABMN CC(=O)O[C@H]1CN(C)CC=C1c1ccccc1 ZINC000001585515 397917851 /nfs/dbraw/zinc/91/78/51/397917851.db2.gz MIOQWSQOMBWYPJ-AWEZNQCLSA-N 0 1 231.295 1.947 40 0 BDABMN CN(C)[C@H](CO)c1ccc(F)c(F)c1 ZINC000070453247 322905050 /nfs/dbraw/zinc/90/50/50/322905050.db2.gz JFOGNXVZIDYXIH-SNVBAGLBSA-N 0 1 201.216 1.560 40 0 BDABMN CCNc1cc(C2CC2)nc(NC2CC2)n1 ZINC000328984143 170041358 /nfs/dbraw/zinc/04/13/58/170041358.db2.gz HMCPPXUKTPNFEX-UHFFFAOYSA-N 0 1 218.304 1.204 40 0 BDABMN CCOC(=O)c1c(C)n[nH]c1-c1cccnc1 ZINC000038580622 170288224 /nfs/dbraw/zinc/28/82/24/170288224.db2.gz SGSBDTZRSYWZSI-UHFFFAOYSA-N 0 1 231.255 1.957 40 0 BDABMN CCS(=O)(=O)[C@@H](C)[C@H](N)c1cccc(F)c1 ZINC000096524835 170621464 /nfs/dbraw/zinc/62/14/64/170621464.db2.gz YVPJRVCTYOFYEN-KWQFWETISA-N 0 1 245.319 1.649 40 0 BDABMN CCn1cc(-c2cc(CN)no2)c(C)n1 ZINC000026545434 172148437 /nfs/dbraw/zinc/14/84/37/172148437.db2.gz CFSDPGILWHMDTO-UHFFFAOYSA-N 0 1 206.249 1.325 40 0 BDABMN CCn1cc([C@@H]2CCC[N@@H+]2CC(=O)[O-])cn1 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/nfs/dbraw/zinc/38/86/39/173388639.db2.gz FJJDEUFIQDNFST-UHFFFAOYSA-N 0 1 216.078 1.874 40 0 BDABMN CNCc1nnc2ccc(-c3ccccc3)nn21 ZINC000096530160 173398767 /nfs/dbraw/zinc/39/87/67/173398767.db2.gz MLOTXEOPUJRRIC-UHFFFAOYSA-N 0 1 239.282 1.511 40 0 BDABMN COc1ccc(-c2cc(C=O)[nH]n2)cc1OC ZINC000020270493 175030863 /nfs/dbraw/zinc/03/08/63/175030863.db2.gz GQQBCBRXQYBBGR-UHFFFAOYSA-N 0 1 232.239 1.906 40 0 BDABMN COc1cccc(-c2nc(CN)co2)c1 ZINC000057492222 175236034 /nfs/dbraw/zinc/23/60/34/175236034.db2.gz VTOCLFFVCLIXPZ-UHFFFAOYSA-N 0 1 204.229 1.809 40 0 BDABMN COc1ccccc1CN(CCO)C1CC1 ZINC000050104018 175326568 /nfs/dbraw/zinc/32/65/68/175326568.db2.gz ZNVJPAPWWIDAMZ-UHFFFAOYSA-N 0 1 221.300 1.652 40 0 BDABMN C[C@@H]([C@H](N)c1ccc(Cl)cc1)S(C)(=O)=O ZINC000075418380 176011772 /nfs/dbraw/zinc/01/17/72/176011772.db2.gz PLCMMWZDOGFYIG-XVKPBYJWSA-N 0 1 247.747 1.773 40 0 BDABMN C[C@@H]([C@H](N)c1cccc(Cl)c1)S(C)(=O)=O ZINC000096524767 176011833 /nfs/dbraw/zinc/01/18/33/176011833.db2.gz PXXNSOTWTKWDKJ-XVKPBYJWSA-N 0 1 247.747 1.773 40 0 BDABMN C[C@@H]1CN(C(=O)Cc2ccccc2)CCN1 ZINC000062608753 176249038 /nfs/dbraw/zinc/24/90/38/176249038.db2.gz VZSMILLAQBMCHD-LLVKDONJSA-N 0 1 218.300 1.049 40 0 BDABMN C[C@H]1CC(C)(C)N[C@@H]([C@@H]2CCC=CO2)N1 ZINC000019325709 177064185 /nfs/dbraw/zinc/06/41/85/177064185.db2.gz HDKKTOGRZBBVBD-DCAQKATOSA-N 0 1 210.321 1.755 40 0 BDABMN C[C@H]1CNCCN1C(=O)c1cccc(Cl)c1 ZINC000054370287 177283880 /nfs/dbraw/zinc/28/38/80/177283880.db2.gz ACCDBDANTWPPJX-VIFPVBQESA-N 0 1 238.718 1.774 40 0 BDABMN C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1C ZINC000115448325 323076965 /nfs/dbraw/zinc/07/69/65/323076965.db2.gz XKLDSRDAJRHFIY-AOOOYVTPSA-N 0 1 228.336 1.946 40 0 BDABMN C[C@H]1[C@H](N)C(=O)N1c1cccc2ccccc21 ZINC000225776886 525105276 /nfs/dbraw/zinc/10/52/76/525105276.db2.gz WMWHRXOHXCNIMQ-ZANVPECISA-N 0 1 226.279 1.902 40 0 BDABMN Cc1ccc(C(=O)N2CCCN(C)CC2)cc1 ZINC000016291904 178388098 /nfs/dbraw/zinc/38/80/98/178388098.db2.gz QLMBTIUGMLKLPH-UHFFFAOYSA-N 0 1 232.327 1.773 40 0 BDABMN C[N@H+]1C[C@@H](C(=O)[O-])[C@@H](c2ccccc2F)C1 ZINC000074035290 259322501 /nfs/dbraw/zinc/32/25/01/259322501.db2.gz FXTYOZCCTHLMNV-NXEZZACHSA-N 0 1 223.247 1.556 40 0 BDABMN Nc1ncc(NC2CCCCC2)c(N)n1 ZINC000013284857 342865339 /nfs/dbraw/zinc/86/53/39/342865339.db2.gz DSHKHUUHKDQQDU-UHFFFAOYSA-N 0 1 207.281 1.386 40 0 BDABMN Nc1[nH]nc2ncc(-c3ccncc3)cc12 ZINC000034590126 342881332 /nfs/dbraw/zinc/88/13/32/342881332.db2.gz LPKOXKULJTZEBH-UHFFFAOYSA-N 0 1 211.228 1.602 40 0 BDABMN N[C@H](Cc1ccccc1)C(=O)C(F)(F)F ZINC000020285469 342980559 /nfs/dbraw/zinc/98/05/59/342980559.db2.gz ZNXJGEZIJAPSKJ-MRVPVSSYSA-N 0 1 217.190 1.688 40 0 BDABMN C[N@@H+](CC(=O)[O-])Cc1ccc(Cl)cc1 ZINC000032012865 343289997 /nfs/dbraw/zinc/28/99/97/343289997.db2.gz HCPZLBPBMYNZSQ-UHFFFAOYSA-N 0 1 213.664 1.856 40 0 BDABMN CC[N@@H+](CC(=O)[O-])Cc1ccccc1C ZINC000032011674 343290865 /nfs/dbraw/zinc/29/08/65/343290865.db2.gz MMWUVIQUZZGARO-UHFFFAOYSA-N 0 1 207.273 1.902 40 0 BDABMN O=C([O-])[C@H]1CC(=O)CC[N@@H+]1Cc1ccccc1 ZINC000040539449 343406864 /nfs/dbraw/zinc/40/68/64/343406864.db2.gz JPUSSZQOCIQYRX-GFCCVEGCSA-N 0 1 233.267 1.305 40 0 BDABMN O=C([O-])[C@H]1CC(=O)CC[N@H+]1Cc1ccccc1 ZINC000040539449 343406866 /nfs/dbraw/zinc/40/68/66/343406866.db2.gz JPUSSZQOCIQYRX-GFCCVEGCSA-N 0 1 233.267 1.305 40 0 BDABMN CC[C@@H]([C@@H](N)c1ccc(C)cc1)S(C)(=O)=O ZINC000096524885 343759049 /nfs/dbraw/zinc/75/90/49/343759049.db2.gz UMDNLKUZIWUFBZ-RYUDHWBXSA-N 0 1 241.356 1.818 40 0 BDABMN CC[C@@H]([C@@H](N)c1cccc(F)c1)S(C)(=O)=O ZINC000096524897 343759069 /nfs/dbraw/zinc/75/90/69/343759069.db2.gz RUEODEQCTMMNTB-QWRGUYRKSA-N 0 1 245.319 1.649 40 0 BDABMN Cc1cccc(Cl)c1-n1cc(CN)nn1 ZINC000585143456 344178681 /nfs/dbraw/zinc/17/86/81/344178681.db2.gz OUQHWUZYBWLICD-UHFFFAOYSA-N 0 1 222.679 1.688 40 0 BDABMN Cn1ccnc1-c1cncc([C@H]2CCCN2C)n1 ZINC000585178857 344276247 /nfs/dbraw/zinc/27/62/47/344276247.db2.gz SLMPYXHXCIFSFW-GFCCVEGCSA-N 0 1 243.314 1.644 40 0 BDABMN CCOC(=O)C1=C(O)C2(CCCCC2)O1 ZINC000238797098 345129010 /nfs/dbraw/zinc/12/90/10/345129010.db2.gz PEAQPGHRIILGKE-MRVPVSSYSA-N 0 1 212.245 1.220 40 0 BDABMN Cc1ncc(CO)c(C[NH2+]CC(C)C)c1[O-] ZINC000163814101 346578438 /nfs/dbraw/zinc/57/84/38/346578438.db2.gz DXTHPVTWOSIBQD-UHFFFAOYSA-N 0 1 224.304 1.334 40 0 BDABMN Cc1cccc(NC[C@H](CO)[C@H]2CCOC2)n1 ZINC000281062030 179148730 /nfs/dbraw/zinc/14/87/30/179148730.db2.gz SZFIPFLPCVOFIV-NWDGAFQWSA-N 0 1 236.315 1.447 40 0 BDABMN CCC1C(C)=NN(C(=O)c2ccncc2)C1=O ZINC000009926859 346746092 /nfs/dbraw/zinc/74/60/92/346746092.db2.gz NHQCFMZADRHILK-UHFFFAOYSA-N 0 1 231.255 1.543 40 0 BDABMN Cc1cc([NH2+][C@@H](C)C(=O)[O-])cc(C)c1N ZINC000223773490 188537402 /nfs/dbraw/zinc/53/74/02/188537402.db2.gz GPOGVCTVQSURMY-QMMMGPOBSA-N 0 1 208.261 1.771 40 0 BDABMN Cc1c(CNCc2cnn(C)c2C)cnn1C ZINC000020349872 357339890 /nfs/dbraw/zinc/33/98/90/357339890.db2.gz IWGPYFRGYPMJQJ-UHFFFAOYSA-N 0 1 233.319 1.060 40 0 BDABMN CCc1nc2cc(Cl)c(C(N)=O)cc2[nH]1 ZINC000225728819 371570466 /nfs/dbraw/zinc/57/04/66/371570466.db2.gz RHSGNESOGXWMLJ-UHFFFAOYSA-N 0 1 223.663 1.878 40 0 BDABMN Cc1ccc([C@H]2C[N@@H+](C)C[C@H]2C(=O)[O-])o1 ZINC000252506072 259548227 /nfs/dbraw/zinc/54/82/27/259548227.db2.gz OXJRBCKEGPFUFX-DTWKUNHWSA-N 0 1 209.245 1.318 40 0 BDABMN COc1cccc([C@H]2C[N@@H+](C)C[C@H]2C(=O)[O-])c1 ZINC000216953919 371856514 /nfs/dbraw/zinc/85/65/14/371856514.db2.gz DQOSRTNSIPPSHV-VXGBXAGGSA-N 0 1 235.283 1.425 40 0 BDABMN COC(=O)c1cccc2nc(OC)[nH]c21 ZINC000065743198 383822373 /nfs/dbraw/zinc/82/23/73/383822373.db2.gz NAZNETUDNVEOCA-UHFFFAOYSA-N 0 1 206.201 1.358 40 0 in-vitro BDABMN Cc1cc(CCC(=O)[O-])nc([C@@H]2CCC[N@H+]2C)n1 ZINC000072363390 383906642 /nfs/dbraw/zinc/90/66/42/383906642.db2.gz YUNQUIBBLIFJKL-NSHDSACASA-N 0 1 249.314 1.569 40 0 BDABMN Cc1cc(CCC(=O)[O-])nc([C@@H]2CCC[N@@H+]2C)n1 ZINC000072363390 383906650 /nfs/dbraw/zinc/90/66/50/383906650.db2.gz YUNQUIBBLIFJKL-NSHDSACASA-N 0 1 249.314 1.569 40 0 BDABMN Cc1[nH]ncc1CNC(=O)C[C@H]1C=CCC1 ZINC000037990449 384049651 /nfs/dbraw/zinc/04/96/51/384049651.db2.gz MJAPIZDEABKYBR-JTQLQIEISA-N 0 1 219.288 1.691 40 0 BDABMN CC(C)N(CCO)[C@H](C)c1cnccn1 ZINC000079422317 384146741 /nfs/dbraw/zinc/14/67/41/384146741.db2.gz OOSCOTNMXCVDNL-SNVBAGLBSA-N 0 1 209.293 1.240 40 0 BDABMN CC(C)[N@H+](CC(=O)[O-])C[C@H]1CCCN(C)C1 ZINC000083318587 384291139 /nfs/dbraw/zinc/29/11/39/384291139.db2.gz YDLXGVNHGPLXOK-NSHDSACASA-N 0 1 228.336 1.123 40 0 BDABMN Cn1cc2c(n1)[C@@H](CNCc1ccco1)OCC2 ZINC000096059671 384431327 /nfs/dbraw/zinc/43/13/27/384431327.db2.gz CWAIKJRQGZGHMI-GFCCVEGCSA-N 0 1 247.298 1.417 40 0 BDABMN COC[C@@H]1CN(CC2CC2)Cc2nn(C)cc21 ZINC000096060369 384431871 /nfs/dbraw/zinc/43/18/71/384431871.db2.gz JSXMEJQTTAGWEH-NSHDSACASA-N 0 1 235.331 1.376 40 0 BDABMN CN(C)[C@@H](CO)c1ccc(F)c(F)c1 ZINC000070453246 384563281 /nfs/dbraw/zinc/56/32/81/384563281.db2.gz JFOGNXVZIDYXIH-JTQLQIEISA-N 0 1 201.216 1.560 40 0 BDABMN Cn1cnc2c1[C@@H](COCC1CCCC1)CNC2 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385506116 /nfs/dbraw/zinc/50/61/16/385506116.db2.gz BFVUHFOCHKBINX-LLVKDONJSA-N 0 1 211.305 1.957 40 0 BDABMN Cc1cc(C)c(/C=C2/NC(=O)NC2=O)c(C)c1 ZINC000029314199 386205023 /nfs/dbraw/zinc/20/50/23/386205023.db2.gz PBMAXIVHIBQZRZ-IZZDOVSWSA-N 0 1 230.267 1.792 40 0 BDABMN FC(F)(F)c1nc(Cl)c2c(n1)CNCC2 ZINC000035269979 386694416 /nfs/dbraw/zinc/69/44/16/386694416.db2.gz YXZCCWINWURAGH-UHFFFAOYSA-N 0 1 237.612 1.795 40 0 BDABMN O=C1[C@H]2C[C@H](C[N@H+]3CCCC[C@@H]23)[C@H]2CCCCN12 ZINC000003643355 387488784 /nfs/dbraw/zinc/48/87/84/387488784.db2.gz YQMWQSMYVPLYDI-RQJABVFESA-N 0 1 248.370 1.872 40 0 in-vitro BDABMN CCc1cc(N2CC[C@H](C(=O)[O-])C2)nc(C)[nH+]1 ZINC000088759842 387751248 /nfs/dbraw/zinc/75/12/48/387751248.db2.gz VVPKTMPGBQMXOU-VIFPVBQESA-N 0 1 235.287 1.258 40 0 BDABMN CCCn1cc(CNCc2cnn(C)c2)cn1 ZINC000227285194 387857131 /nfs/dbraw/zinc/85/71/31/387857131.db2.gz CLQDKPDNUZVZMY-UHFFFAOYSA-N 0 1 233.319 1.316 40 0 BDABMN Cc1cnn(C)c1CNCc1cnn(C)c1C ZINC000256054741 387862980 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BDABMN Cc1c[nH]c([C@@H]2CN(Cc3cnc[nH]3)CCO2)n1 ZINC000257329182 385765509 /nfs/dbraw/zinc/76/55/09/385765509.db2.gz XIVNZLFAJNOQOD-NSHDSACASA-N 0 1 247.302 1.015 40 0 BDABMN O=C([O-])[C@@H](Cc1cnc[nH]1)[NH2+]Cc1ccccc1 ZINC000032239957 385982450 /nfs/dbraw/zinc/98/24/50/385982450.db2.gz FOYXZVHDLXZETB-GFCCVEGCSA-N 0 1 245.282 1.195 40 0 BDABMN CS(=O)(=O)C1(c2nc(CN)cs2)CCC1 ZINC000096531964 387036012 /nfs/dbraw/zinc/03/60/12/387036012.db2.gz MXSSXBUPLQJHBD-UHFFFAOYSA-N 0 1 246.357 1.026 40 0 BDABMN NN=c1[nH]cc(Br)cc1F ZINC000095830496 387154467 /nfs/dbraw/zinc/15/44/67/387154467.db2.gz GOJACKNGUWSTLZ-UHFFFAOYSA-N 0 1 206.018 1.269 40 0 BDABMN C[C@@H](C(=O)[O-])n1cc(NC2=[NH+]CCCC2)cn1 ZINC000217811163 388382167 /nfs/dbraw/zinc/38/21/67/388382167.db2.gz IHGLAAOGZGNUIB-QMMMGPOBSA-N 0 1 236.275 1.523 40 0 BDABMN CON(C)C(=O)[C@H]1CCCN1Cc1ccccc1 ZINC000072015382 388651865 /nfs/dbraw/zinc/65/18/65/388651865.db2.gz MYZQJOMWAANMII-CYBMUJFWSA-N 0 1 248.326 1.671 40 0 BDABMN 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