smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nn(C)cc1CN1CCC(=C2CC2)CC1 ZINC000585380394 1168666016 /nfs/dbraw/zinc/66/60/16/1168666016.db2.gz SQTGRLMCGWDRLT-UHFFFAOYSA-N 0 1 231.343 2.415 50 0 BEAAMN c1cc2n(n1)CCN(CCCc1ccccc1)C2 ZINC000585122535 972151933 /nfs/dbraw/zinc/15/19/33/972151933.db2.gz WRUOPSPDKWMJCY-UHFFFAOYSA-N 0 1 241.338 2.332 50 0 BEAAMN CSC(C)(C)C[C@@H](C)NCc1nonc1C ZINC000824870963 968622727 /nfs/dbraw/zinc/62/27/27/968622727.db2.gz BIOUECPEFZESOF-MRVPVSSYSA-N 0 1 243.376 2.388 50 0 BEAAMN CCc1c(C)[nH]n(-c2ccc(C)cc2)c1=O ZINC000006604037 1170221422 /nfs/dbraw/zinc/22/14/22/1170221422.db2.gz DYPKIQSLYQAFRW-UHFFFAOYSA-N 0 1 216.284 2.345 50 0 BEAAMN CCc1c(C)[nH]n(-c2ccccc2)c1=O ZINC000006821706 1170238033 /nfs/dbraw/zinc/23/80/33/1170238033.db2.gz MUMQRMXRZWZDEU-UHFFFAOYSA-N 0 1 202.257 2.036 50 0 BEAAMN C[C@@]1(CCc2ccccc2)CC[N@@H+](CC(=O)[O-])C1 ZINC000299739081 136209451 /nfs/dbraw/zinc/20/94/51/136209451.db2.gz KHEHRKXNWGWAAT-OAHLLOKOSA-N 0 1 247.338 2.416 50 0 BEAAMN Cc1cc(N)ccc1N(C)CC1CCOCC1 ZINC000066341717 178105210 /nfs/dbraw/zinc/10/52/10/178105210.db2.gz MUIWQHOJPAXUNM-UHFFFAOYSA-N 0 1 234.343 2.440 50 0 BEAAMN Cc1ccoc1CN1CCCO[C@@H](CF)C1 ZINC000335641343 398219450 /nfs/dbraw/zinc/21/94/50/398219450.db2.gz YGUQBIXAZISZED-NSHDSACASA-N 0 1 227.279 2.148 50 0 BEAAMN Cc1ccc(-c2ccc3n[nH]c(=S)n3n2)cc1 ZINC000041631084 178326016 /nfs/dbraw/zinc/32/60/16/178326016.db2.gz AJAVAUCZHZLHPN-UHFFFAOYSA-N 0 1 242.307 2.388 50 0 BEAAMN Cc1ccc(-n2[nH]c3c(c2=O)CCCC3)cc1 ZINC000010157357 178344567 /nfs/dbraw/zinc/34/45/67/178344567.db2.gz HKKTYHILGKBIGB-UHFFFAOYSA-N 0 1 228.295 2.353 50 0 BEAAMN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C ZINC000010157337 178345029 /nfs/dbraw/zinc/34/50/29/178345029.db2.gz NDUCHUYVFWZTON-UHFFFAOYSA-N 0 1 202.257 2.091 50 0 BEAAMN Cc1ccc(C(=O)C(F)(F)F)c(O)c1 ZINC000095775216 178371145 /nfs/dbraw/zinc/37/11/45/178371145.db2.gz FBZHWPJYAXFCFG-UHFFFAOYSA-N 0 1 204.147 2.446 50 0 BEAAMN c1csc(CNc2ncnc3[nH]cnc32)c1 ZINC000000213823 342680246 /nfs/dbraw/zinc/68/02/46/342680246.db2.gz JYIRPMVEWLTUGX-UHFFFAOYSA-N 0 1 231.284 2.027 50 0 BEAAMN COc1cc(C)nc(-c2ccccc2O)n1 ZINC000000275513 342681846 /nfs/dbraw/zinc/68/18/46/342681846.db2.gz DFKRMBRGENZQIM-UHFFFAOYSA-N 0 1 216.240 2.166 50 0 BEAAMN O=C([O-])[C@H]1CCC[N@H+]1Cc1c[nH]c2ccccc12 ZINC000000298332 342682640 /nfs/dbraw/zinc/68/26/40/342682640.db2.gz RWRSTSPQXGSPJT-CYBMUJFWSA-N 0 1 244.294 2.217 50 0 in-vitro BEAAMN O=C([O-])[C@H]1CCCC[N@H+]1Cc1ccccc1 ZINC000000041053 342670961 /nfs/dbraw/zinc/67/09/61/342670961.db2.gz FEUCBQVXYVZGCM-GFCCVEGCSA-N 0 1 219.284 2.126 50 0 BEAAMN CCOC(=O)[C@@H](CC(C)C)N1CCCCC1 ZINC000096026408 342692815 /nfs/dbraw/zinc/69/28/15/342692815.db2.gz QAPMXTGWKMGPND-GFCCVEGCSA-N 0 1 227.348 2.450 50 0 BEAAMN Cc1ccc(NC2=NC(=O)CS2)cc1 ZINC000001231752 342698365 /nfs/dbraw/zinc/69/83/65/342698365.db2.gz LWRUIMYWCYBHAP-UHFFFAOYSA-N 0 1 206.270 2.036 50 0 BEAAMN Nc1ccc2nc(-c3ccc(N)cc3O)[nH]c2c1 ZINC000001509789 342702065 /nfs/dbraw/zinc/70/20/65/342702065.db2.gz FAQLHCHBYPFJOS-UHFFFAOYSA-N 0 1 240.266 2.100 50 0 BEAAMN O=C(c1ccc(F)cc1)c1ccc(O)cc1O ZINC000002574368 342725072 /nfs/dbraw/zinc/72/50/72/342725072.db2.gz ZAPDKBIMAJSFOM-UHFFFAOYSA-N 0 1 232.210 2.468 50 0 BEAAMN O=C([O-])[C@@H]1CCC[N@H+]1Cc1ccc(Cl)cc1 ZINC000003747862 342737416 /nfs/dbraw/zinc/73/74/16/342737416.db2.gz AFFQKOXRJTVUEF-NSHDSACASA-N 0 1 239.702 2.389 50 0 BEAAMN Clc1cccc([C@H]2NCCc3nc[nH]c32)c1 ZINC000005886377 342771295 /nfs/dbraw/zinc/77/12/95/342771295.db2.gz SCWUUGGZFNAMCV-LLVKDONJSA-N 0 1 233.702 2.298 50 0 BEAAMN Cc1cccc(S(=O)(=O)Nc2ccccn2)c1 ZINC000008697847 342802291 /nfs/dbraw/zinc/80/22/91/342802291.db2.gz ZRZOLMFQFITNLN-UHFFFAOYSA-N 0 1 248.307 2.191 50 0 BEAAMN CC(C)c1nc2cc(N)ccc2n1CCCO ZINC000006681880 342780864 /nfs/dbraw/zinc/78/08/64/342780864.db2.gz FPMBKQHJOGYRNW-UHFFFAOYSA-N 0 1 233.315 2.124 50 0 BEAAMN C[C@H](C(=O)Nc1cccc(F)c1)N1CCCC1 ZINC000008142251 342796248 /nfs/dbraw/zinc/79/62/48/342796248.db2.gz IEVDVJOATOZZCW-SNVBAGLBSA-N 0 1 236.290 2.249 50 0 BEAAMN CCOc1ccc([C@@H]2NCCS2)cc1 ZINC000008730111 342803875 /nfs/dbraw/zinc/80/38/75/342803875.db2.gz PPPXGGMKXDRRKU-LLVKDONJSA-N 0 1 209.314 2.420 50 0 BEAAMN Cc1ccc(C[N@@H+](CC(=O)[O-])C2CC2)cc1C ZINC000042325692 361980492 /nfs/dbraw/zinc/98/04/92/361980492.db2.gz YEBIGLDDRGQWHE-UHFFFAOYSA-N 0 1 233.311 2.352 50 0 BEAAMN CCN1CCN(Cc2ccc(C)cc2)CCC1=O ZINC000012126866 342846624 /nfs/dbraw/zinc/84/66/24/342846624.db2.gz GZINHHGQSNGEAW-UHFFFAOYSA-N 0 1 246.354 2.049 50 0 BEAAMN O=C1CSC(Nc2cccc(Cl)c2)=N1 ZINC000012393135 342851053 /nfs/dbraw/zinc/85/10/53/342851053.db2.gz HDPOWWWAERDNOX-UHFFFAOYSA-N 0 1 226.688 2.381 50 0 BEAAMN COc1cc(CNCc2ccccn2)ccc1O ZINC000015356864 342895487 /nfs/dbraw/zinc/89/54/87/342895487.db2.gz NOJVXJDMQGTDCC-UHFFFAOYSA-N 0 1 244.294 2.086 50 0 BEAAMN O=c1nc[nH]c2c3ccccc3sc21 ZINC000018217770 342935190 /nfs/dbraw/zinc/93/51/90/342935190.db2.gz QFMSRGZWWJLTQE-UHFFFAOYSA-N 0 1 202.238 2.138 50 0 BEAAMN CCCCN(C)CC(=O)Nc1ccc(O)cc1 ZINC000027342906 343115687 /nfs/dbraw/zinc/11/56/87/343115687.db2.gz ZIDYDCQROUXEDU-UHFFFAOYSA-N 0 1 236.315 2.063 50 0 BEAAMN CC[N@@H+](CC(=O)[O-])Cc1ccccc1Cl ZINC000032015462 343228733 /nfs/dbraw/zinc/22/87/33/343228733.db2.gz ZCIIOFYIPIKDAY-UHFFFAOYSA-N 0 1 227.691 2.247 50 0 BEAAMN CC(C)(C)c1ccc(/C=C2\NC(=O)NC2=O)cc1 ZINC000012410365 187250413 /nfs/dbraw/zinc/25/04/13/187250413.db2.gz OWCKXNANCYSNBR-FLIBITNWSA-N 0 1 244.294 2.164 50 0 BEAAMN Nc1ccccc1-c1n[nH]c(-c2ccco2)n1 ZINC000034181837 343266097 /nfs/dbraw/zinc/26/60/97/343266097.db2.gz KGGBVMKYESRXGL-UHFFFAOYSA-N 0 1 226.239 2.314 50 0 BEAAMN O=C([O-])[C@@H]1CCC[N@@H+](CC2CCCCC2)C1 ZINC000035296618 343292671 /nfs/dbraw/zinc/29/26/71/343292671.db2.gz BYFHWNGHYYXTCP-GFCCVEGCSA-N 0 1 225.332 2.363 50 0 BEAAMN CC[C@@H](C)[C@@H](N)C(=O)OCc1ccccc1 ZINC000036158113 343310880 /nfs/dbraw/zinc/31/08/80/343310880.db2.gz TZPOCDBWQWIDSX-ZYHUDNBSSA-N 0 1 221.300 2.103 50 0 BEAAMN O=c1nc2c3cccnc3oc2c(Cl)[nH]1 ZINC000044830632 187268747 /nfs/dbraw/zinc/26/87/47/187268747.db2.gz SYUZMWVIBKXLNH-UHFFFAOYSA-N 0 1 221.603 2.130 50 0 BEAAMN C1=C[C@H]2C[C@@H]1C[C@H]2Cc1n[nH]c(C2CC2)n1 ZINC000065403246 187274316 /nfs/dbraw/zinc/27/43/16/187274316.db2.gz KSAQHKHFEKUNSN-MIMYLULJSA-N 0 1 215.300 2.437 50 0 BEAAMN C1=C[C@H]2C[C@@H]1C[C@H]2Cc1nnc(C2CC2)[nH]1 ZINC000065403246 187274318 /nfs/dbraw/zinc/27/43/18/187274318.db2.gz KSAQHKHFEKUNSN-MIMYLULJSA-N 0 1 215.300 2.437 50 0 BEAAMN Cn1ccnc1[C@H](N)C1(c2ccccc2)CC1 ZINC000069473901 537823059 /nfs/dbraw/zinc/82/30/59/537823059.db2.gz MRZWKRWGHNCNLH-LBPRGKRZSA-N 0 1 227.311 2.152 50 0 BEAAMN CCc1nc(CN(C)CCc2ccccc2)n[nH]1 ZINC000097163318 344043770 /nfs/dbraw/zinc/04/37/70/344043770.db2.gz WRGJTHDIDPZNPG-UHFFFAOYSA-N 0 1 244.342 2.042 50 0 BEAAMN CC(C)CN1CCN(C(=O)c2ccccc2)CC1 ZINC000070242933 343949459 /nfs/dbraw/zinc/94/94/59/343949459.db2.gz CGJYNMOOKCLKNW-UHFFFAOYSA-N 0 1 246.354 2.100 50 0 BEAAMN O=S1(=O)Nc2ccccc2-c2ccccc21 ZINC000000096040 344097079 /nfs/dbraw/zinc/09/70/79/344097079.db2.gz HXNJMXAYTVQMJT-UHFFFAOYSA-N 0 1 231.276 2.468 50 0 in-vitro BEAAMN CCN(Cc1ccccc1C)[C@H]1CCN(C)C1=O ZINC000097031856 344121876 /nfs/dbraw/zinc/12/18/76/344121876.db2.gz MDQWYMVMXIGATM-AWEZNQCLSA-N 0 1 246.354 2.048 50 0 BEAAMN Cc1cccc(C[N@H+]2CCCC[C@H]2C(=O)[O-])c1 ZINC000003755315 179073548 /nfs/dbraw/zinc/07/35/48/179073548.db2.gz RMXUHTDULIZIDH-ZDUSSCGKSA-N 0 1 233.311 2.434 50 0 BEAAMN Cc1cccc([C@H](C)[N@H+]2CC[C@@H](C(=O)[O-])C2)c1 ZINC000246831862 179195338 /nfs/dbraw/zinc/19/53/38/179195338.db2.gz JQFVTMMGFKPIPX-WCQYABFASA-N 0 1 233.311 2.463 50 0 BEAAMN CCc1nc(CSc2nc(C)c(C)o2)n[nH]1 ZINC000195568290 347647399 /nfs/dbraw/zinc/64/73/99/347647399.db2.gz ZXERCEAFBCLYDL-UHFFFAOYSA-N 0 1 238.316 2.264 50 0 BEAAMN Cc1ccccc1CN1CCO[C@@H](C)C1 ZINC000040479443 179275178 /nfs/dbraw/zinc/27/51/78/179275178.db2.gz JOYPSGXDSFWWAH-LBPRGKRZSA-N 0 1 205.301 2.216 50 0 BEAAMN Cc1ccccc1Cn1ccnc1CNC1CC1 ZINC000035536262 179294512 /nfs/dbraw/zinc/29/45/12/179294512.db2.gz FPDPMMGWXOZDMZ-UHFFFAOYSA-N 0 1 241.338 2.492 50 0 BEAAMN Cc1cccnc1-c1nc(-c2cccnc2)n[nH]1 ZINC000065406914 179357635 /nfs/dbraw/zinc/35/76/35/179357635.db2.gz HHATYBQBAJCQJI-UHFFFAOYSA-N 0 1 237.266 2.237 50 0 BEAAMN C[C@H](C(=O)Nc1ccccc1)N1CCCCC1 ZINC000006559649 349329454 /nfs/dbraw/zinc/32/94/54/349329454.db2.gz CMQADFZEKVVEKX-GFCCVEGCSA-N 0 1 232.327 2.500 50 0 BEAAMN Nc1nc(Nc2ccncc2)nc2ccccc12 ZINC000041146379 350473028 /nfs/dbraw/zinc/47/30/28/350473028.db2.gz KONQLBAVSAVIIA-UHFFFAOYSA-N 0 1 237.266 2.351 50 0 BEAAMN Clc1ccnc2c3nn[nH]c3ccc12 ZINC000000968659 350962432 /nfs/dbraw/zinc/96/24/32/350962432.db2.gz BCOPSLZPHZPOHH-UHFFFAOYSA-N 0 1 204.620 2.160 50 0 BEAAMN CCN1C(=O)N=NC1S[C@@H]1CC[C@@H](C)C1 ZINC000334197386 352789277 /nfs/dbraw/zinc/78/92/77/352789277.db2.gz KWIBEJPRGQYRFX-HTQZYQBOSA-N 0 1 227.333 2.284 50 0 BEAAMN CC(C)C[C@@H]1CCCCC[N@H+]1CC(=O)[O-] ZINC000225450939 188010278 /nfs/dbraw/zinc/01/02/78/188010278.db2.gz JCHZRKRUGHMJLW-NSHDSACASA-N 0 1 213.321 2.362 50 0 BEAAMN CC(C)(O)C1CN(Cc2ccc(F)cc2)C1 ZINC000297517188 188040555 /nfs/dbraw/zinc/04/05/55/188040555.db2.gz XUROPWLTTBEVMC-UHFFFAOYSA-N 0 1 223.291 2.028 50 0 BEAAMN Oc1c(F)cc(F)cc1Br ZINC000002545225 188275081 /nfs/dbraw/zinc/27/50/81/188275081.db2.gz YDRZYJATKMBSJX-UHFFFAOYSA-N 0 1 208.989 2.433 50 0 BEAAMN CC1=NCCN1C(=S)Nc1ccccc1 ZINC000002559390 188335352 /nfs/dbraw/zinc/33/53/52/188335352.db2.gz JFMSOFYULVEDNA-UHFFFAOYSA-N 0 1 219.313 2.117 50 0 BEAAMN c1nc2c(ncnc2NC[C@@H]2CC=CCC2)[nH]1 ZINC000049281696 356411012 /nfs/dbraw/zinc/41/10/12/356411012.db2.gz LJNUPNKKQIXIRQ-SECBINFHSA-N 0 1 229.287 2.121 50 0 BEAAMN C[C@@H](c1ccco1)N(C)C[C@H]1CCOCO1 ZINC000252511038 363489075 /nfs/dbraw/zinc/48/90/75/363489075.db2.gz DGVBKZJTIIHEAR-WDEREUQCSA-N 0 1 225.288 2.035 50 0 BEAAMN CCN(C)CC(=O)Nc1c(C)cccc1C ZINC000001854720 358977983 /nfs/dbraw/zinc/97/79/83/358977983.db2.gz OTLWVFWFTXURLI-UHFFFAOYSA-N 0 1 220.316 2.194 50 0 in-vitro BEAAMN CCc1csc([C@H]2CN3CCC[C@@H]3CO2)n1 ZINC000089289685 360010611 /nfs/dbraw/zinc/01/06/11/360010611.db2.gz GPYOOMOIOONBGH-GHMZBOCLSA-N 0 1 238.356 2.241 50 0 BEAAMN CC[C@@H](c1ccccc1)N1CCN(C(C)=O)CC1 ZINC000057860137 368501576 /nfs/dbraw/zinc/50/15/76/368501576.db2.gz HKZIBDXPSRCYOQ-HNNXBMFYSA-N 0 1 246.354 2.302 50 0 BEAAMN CC(C)(Cc1ccccc1)N1CCOCC1 ZINC000096027551 371382705 /nfs/dbraw/zinc/38/27/05/371382705.db2.gz USSAKJIUZZZSFC-UHFFFAOYSA-N 0 1 219.328 2.340 50 0 BEAAMN Fc1ccc(Nc2ncnc3[nH]cnc32)cc1F ZINC000002719601 371638522 /nfs/dbraw/zinc/63/85/22/371638522.db2.gz BJPBSWVXEOTBEI-UHFFFAOYSA-N 0 1 247.208 2.375 50 0 BEAAMN CCN(CC)CC(=O)Nc1ccc(F)c(F)c1 ZINC000040461074 373281850 /nfs/dbraw/zinc/28/18/50/373281850.db2.gz GKWPAKJGYIVWET-UHFFFAOYSA-N 0 1 242.269 2.245 50 0 BEAAMN CC[NH2+]Cc1c(CSC)cnc(C)c1[O-] ZINC000038615568 170124092 /nfs/dbraw/zinc/12/40/92/170124092.db2.gz VGWRNXUFWFDSCH-UHFFFAOYSA-N 0 1 226.345 2.068 50 0 in-man BEAAMN OCCCN(Cc1ccccc1F)C1CC1 ZINC000065553986 183054625 /nfs/dbraw/zinc/05/46/25/183054625.db2.gz LZSQJKKNXVCRLI-UHFFFAOYSA-N 0 1 223.291 2.173 50 0 BEAAMN OCCCN[C@H](c1ccccc1)c1ccccn1 ZINC000004245021 183060438 /nfs/dbraw/zinc/06/04/38/183060438.db2.gz WMBJYODGBWSBMI-OAHLLOKOSA-N 0 1 242.322 2.143 50 0 BEAAMN OC[C@H]1CCCCN1Cc1ccc(F)c(F)c1 ZINC000000209137 183148063 /nfs/dbraw/zinc/14/80/63/183148063.db2.gz VXSGXJCNXSNFMW-LLVKDONJSA-N 0 1 241.281 2.312 50 0 BEAAMN CCC[N@@H+](CC(=O)[O-])Cc1ccc(F)c(F)c1 ZINC000083662973 169098890 /nfs/dbraw/zinc/09/88/90/169098890.db2.gz LHCXKRXJMUMQEL-UHFFFAOYSA-N 0 1 243.253 2.261 50 0 BEAAMN Oc1ccc(Cc2nc(C3CC3)n[nH]2)cc1F ZINC000065387031 183271611 /nfs/dbraw/zinc/27/16/11/183271611.db2.gz IENPUTLUIPHQMV-UHFFFAOYSA-N 0 1 233.246 2.118 50 0 BEAAMN Oc1ccc(Cc2n[nH]c(C3CC3)n2)cc1F ZINC000065387031 183271612 /nfs/dbraw/zinc/27/16/12/183271612.db2.gz IENPUTLUIPHQMV-UHFFFAOYSA-N 0 1 233.246 2.118 50 0 BEAAMN CCCN(CC1CC1)c1ncnc2[nH]c(C)nc21 ZINC000072240936 169137922 /nfs/dbraw/zinc/13/79/22/169137922.db2.gz FPKSKBFISPNJBN-UHFFFAOYSA-N 0 1 245.330 2.288 50 0 BEAAMN Oc1cc(F)c(F)cc1Br ZINC000000389788 183258496 /nfs/dbraw/zinc/25/84/96/183258496.db2.gz FCYZOOHWUOEAOX-UHFFFAOYSA-N 0 1 208.989 2.433 50 0 BEAAMN c1cc(CN2CCC[C@@H](OCC3CC3)C2)ccn1 ZINC000328587567 183342223 /nfs/dbraw/zinc/34/22/23/183342223.db2.gz BKSPPAVNYYEJRZ-OAHLLOKOSA-N 0 1 246.354 2.473 50 0 BEAAMN CCC[N@H+]1CCO[C@@H](c2ccccc2)C1 ZINC000028957341 169205841 /nfs/dbraw/zinc/20/58/41/169205841.db2.gz VYAMLADJSHKTKB-CYBMUJFWSA-N 0 1 205.301 2.470 50 0 BEAAMN CCCN1CCO[C@@H](c2ccccc2)C1 ZINC000028957341 169205842 /nfs/dbraw/zinc/20/58/42/169205842.db2.gz VYAMLADJSHKTKB-CYBMUJFWSA-N 0 1 205.301 2.470 50 0 BEAAMN CCCNC(=O)CN(C)[C@@H](C)c1ccccc1 ZINC000061760196 169218804 /nfs/dbraw/zinc/21/88/04/169218804.db2.gz UHDHOWQEZSWZQA-LBPRGKRZSA-N 0 1 234.343 2.206 50 0 BEAAMN CCCNCc1nnc(-c2ccccc2)o1 ZINC000002534280 169269850 /nfs/dbraw/zinc/26/98/50/169269850.db2.gz ULQMOTCPKQUPDH-UHFFFAOYSA-N 0 1 217.272 2.236 50 0 BEAAMN CCCO[C@@H]1CCC[N@H+]([C@H](CC)C(=O)[O-])CC1 ZINC000248988769 169312149 /nfs/dbraw/zinc/31/21/49/169312149.db2.gz WDUTZPAJISAQHM-VXGBXAGGSA-N 0 1 243.347 2.131 50 0 BEAAMN CCC[C@@H](C)N(C)C(=O)c1ccc2[nH]nnc2c1 ZINC000032064895 169364069 /nfs/dbraw/zinc/36/40/69/169364069.db2.gz FTXNMAKQUMLVAZ-SECBINFHSA-N 0 1 246.314 2.219 50 0 BEAAMN CCC[C@@H](C)[C@H]1CCC[N@H+]1CCC(=O)[O-] ZINC000225462352 169374691 /nfs/dbraw/zinc/37/46/91/169374691.db2.gz WCRQUMHXPMAXSS-GHMZBOCLSA-N 0 1 213.321 2.362 50 0 BEAAMN CSC1=NCCN1Cc1ccccc1 ZINC000000144683 383833122 /nfs/dbraw/zinc/83/31/22/383833122.db2.gz BHTFXVVHBHJIPJ-UHFFFAOYSA-N 0 1 206.314 2.221 50 0 BEAAMN CCOCCNCc1cccc(F)c1F ZINC000036888604 383917852 /nfs/dbraw/zinc/91/78/52/383917852.db2.gz PPDJJILNDLBBNH-UHFFFAOYSA-N 0 1 215.243 2.091 50 0 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BEAAMN CC[N@H+]1CCCC[C@@H]1CNc1ncnc(C)c1C ZINC000091325389 344280322 /nfs/dbraw/zinc/28/03/22/344280322.db2.gz KTNGGKKLFCYQBT-CYBMUJFWSA-N 0 1 248.374 2.380 50 0 BEAAMN Cc1n[nH]c(CCCc2ccccc2)n1 ZINC000036960640 537870163 /nfs/dbraw/zinc/87/01/63/537870163.db2.gz BGHDHEXPOZDWFD-UHFFFAOYSA-N 0 1 201.273 2.288 50 0 BEAAMN O=C(N[C@@H]1CCCc2cn[nH]c21)c1ccccc1 ZINC000095423936 345686353 /nfs/dbraw/zinc/68/63/53/345686353.db2.gz OVWFFFYONVDXQF-GFCCVEGCSA-N 0 1 241.294 2.217 50 0 BEAAMN Cc1cccc(C[N@H+]2CCCC[C@@H]2C(=O)[O-])c1 ZINC000003755317 179075028 /nfs/dbraw/zinc/07/50/28/179075028.db2.gz RMXUHTDULIZIDH-CYBMUJFWSA-N 0 1 233.311 2.434 50 0 BEAAMN Cc1cccc(NC2=NC(=O)CS2)c1C ZINC000001413675 346444480 /nfs/dbraw/zinc/44/44/80/346444480.db2.gz VGBTWQQHKDFHRG-UHFFFAOYSA-N 0 1 220.297 2.345 50 0 BEAAMN C[C@H](C(=O)[O-])[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000082343104 537983137 /nfs/dbraw/zinc/98/31/37/537983137.db2.gz HBRSSCLTCVYAAK-AAEUAGOBSA-N 0 1 233.311 2.229 50 0 BEAAMN Cc1cccc([C@H]2CCCCN2CC(N)=O)c1C ZINC000075999832 179203927 /nfs/dbraw/zinc/20/39/27/179203927.db2.gz NMONUGSABOFMSS-CQSZACIVSA-N 0 1 246.354 2.316 50 0 BEAAMN C[C@@H](CN1CCOCC1)c1ccccc1 ZINC000019849841 347367269 /nfs/dbraw/zinc/36/72/69/347367269.db2.gz WRENTAXEJRYOTE-LBPRGKRZSA-N 0 1 205.301 2.122 50 0 BEAAMN Cc1ccccc1C(=O)O[C@@H]1CCCN(C)C1 ZINC000000314683 179253837 /nfs/dbraw/zinc/25/38/37/179253837.db2.gz UXMXABCZMXHXKC-GFCCVEGCSA-N 0 1 233.311 2.246 50 0 BEAAMN CCNC(=O)CNc1nc(C)cc2ccccc21 ZINC000195571574 347648024 /nfs/dbraw/zinc/64/80/24/347648024.db2.gz BHMCPSJLVOKARJ-UHFFFAOYSA-N 0 1 243.310 2.091 50 0 BEAAMN Cc1ccccc1[C@@H]1C[C@H](C)[N@H+](CC(=O)[O-])C1 ZINC000237545471 179332174 /nfs/dbraw/zinc/33/21/74/179332174.db2.gz QZCVSSILRVNRLG-NWDGAFQWSA-N 0 1 233.311 2.257 50 0 BEAAMN Cc1ncn2cc(Br)ccc12 ZINC000107212108 180289969 /nfs/dbraw/zinc/28/99/69/180289969.db2.gz YINHFWLVRXVMOL-UHFFFAOYSA-N 0 1 211.062 2.405 50 0 BEAAMN Cn1cncc1CN[C@H]1CCOc2ccccc21 ZINC000112338704 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50 0 BEAAMN O=C1NC(=O)C(=Cc2c[nH]c3ccccc23)N1 ZINC000001318908 359627708 /nfs/dbraw/zinc/62/77/08/359627708.db2.gz WJZHVBZSCOLDKV-YHYXMXQVSA-N 0 1 227.223 2.189 50 0 biogenic BEAAMN CN(C)C(=O)c1c(O)cc(Cl)cc1Cl ZINC000081931861 359762026 /nfs/dbraw/zinc/76/20/26/359762026.db2.gz LZTBHMJATDYHJV-UHFFFAOYSA-N 0 1 234.082 2.401 50 0 BEAAMN Cc1nc(CN[C@H]2CCSC2)cs1 ZINC000041010278 361088594 /nfs/dbraw/zinc/08/85/94/361088594.db2.gz JGISMJRNDRBCSF-QMMMGPOBSA-N 0 1 214.359 2.047 50 0 BEAAMN CC(C)n1ccnc1CN[C@H](C)[C@@H]1CCCO1 ZINC000170077346 361387804 /nfs/dbraw/zinc/38/78/04/361387804.db2.gz KBOTUMQPSJNWPO-NEPJUHHUSA-N 0 1 237.347 2.121 50 0 BEAAMN NCC(=O)N(c1ccccc1)c1ccccc1 ZINC000034403826 181347736 /nfs/dbraw/zinc/34/77/36/181347736.db2.gz SKOVXWGCQMGKQB-UHFFFAOYSA-N 0 1 226.279 2.310 50 0 BEAAMN N=C(N=O)C1=CCN(Cc2ccccc2)C=C1 ZINC000038169493 368376251 /nfs/dbraw/zinc/37/62/51/368376251.db2.gz QUGJMDFDOCOQGG-UHFFFAOYSA-N 0 1 227.267 2.466 50 0 BEAAMN CC(C)Cc1cc(CN[C@@H]2CCCOC2)on1 ZINC000584887004 369034842 /nfs/dbraw/zinc/03/48/42/369034842.db2.gz MCEUNUUYLNMGRQ-LLVKDONJSA-N 0 1 238.331 2.142 50 0 BEAAMN CCc1cc2c(C)cc(=O)oc2c2c1OCC2=O ZINC000000272363 369377007 /nfs/dbraw/zinc/37/70/07/369377007.db2.gz PEMKICSCHVRDRD-UHFFFAOYSA-N 0 1 244.246 2.239 50 0 biogenic BEAAMN C[C@H]1N(C[C@@H](O)c2ccccc2)CCOC1(C)C ZINC000390833705 371240452 /nfs/dbraw/zinc/24/04/52/371240452.db2.gz LSRAPHGEJHPBGW-TZMCWYRMSA-N 0 1 249.354 2.219 50 0 BEAAMN Nc1c(-c2ccccc2)nc2n1CCCC2 ZINC000100559415 181665101 /nfs/dbraw/zinc/66/51/01/181665101.db2.gz VFMYCUDSWBLYMW-UHFFFAOYSA-N 0 1 213.284 2.469 50 0 BEAAMN CC(C)[NH2+]C(C)(C)C(=O)c1ccc([O-])cc1 ZINC000096027084 371380749 /nfs/dbraw/zinc/38/07/49/371380749.db2.gz HHKBCNIQMZQOFX-UHFFFAOYSA-N 0 1 221.300 2.352 50 0 BEAAMN CC(C)(C)NS(=O)(=O)c1c(F)cccc1F ZINC000003452198 371998031 /nfs/dbraw/zinc/99/80/31/371998031.db2.gz RJOLQYQHQUXIJK-UHFFFAOYSA-N 0 1 249.282 2.042 50 0 BEAAMN O=C([O-])[C@@H]1CCC[N@H+]1Cc1ccc(F)cc1F ZINC000003748012 372060251 /nfs/dbraw/zinc/06/02/51/372060251.db2.gz TUKMZQWCGNQTCQ-NSHDSACASA-N 0 1 241.237 2.014 50 0 BEAAMN Brc1cnc([C@H]2CCCCN2)nc1 ZINC000070946826 374234445 /nfs/dbraw/zinc/23/44/45/374234445.db2.gz QQFVSWZPVTVAOX-MRVPVSSYSA-N 0 1 242.120 2.054 50 0 BEAAMN CC[N@H+]1CCC[C@H]1c1c(C)nn(C)c1C ZINC000071876696 374319855 /nfs/dbraw/zinc/31/98/55/374319855.db2.gz RGPXRSJFVSJAPT-NSHDSACASA-N 0 1 207.321 2.194 50 0 BEAAMN O=C(Nc1nc(C2CCC2)n[nH]1)c1ccsc1 ZINC000097136333 182396545 /nfs/dbraw/zinc/39/65/45/182396545.db2.gz WFWCPZPLJVYAFB-UHFFFAOYSA-N 0 1 248.311 2.386 50 0 BEAAMN O=C(Nc1n[nH]c(C2CCC2)n1)c1ccsc1 ZINC000097136333 182396546 /nfs/dbraw/zinc/39/65/46/182396546.db2.gz WFWCPZPLJVYAFB-UHFFFAOYSA-N 0 1 248.311 2.386 50 0 BEAAMN O=C(Nc1nc(C2CCC2)n[nH]1)c1cccs1 ZINC000170595251 182396729 /nfs/dbraw/zinc/39/67/29/182396729.db2.gz CTGXOBVRFIBJDG-UHFFFAOYSA-N 0 1 248.311 2.386 50 0 BEAAMN O=C(Nc1n[nH]c(C2CCC2)n1)c1cccs1 ZINC000170595251 182396732 /nfs/dbraw/zinc/39/67/32/182396732.db2.gz CTGXOBVRFIBJDG-UHFFFAOYSA-N 0 1 248.311 2.386 50 0 BEAAMN O=Cc1cc2c(nccc2Br)[nH]1 ZINC000082361007 182863279 /nfs/dbraw/zinc/86/32/79/182863279.db2.gz MBPNCAYAHPWILN-UHFFFAOYSA-N 0 1 225.045 2.138 50 0 BEAAMN OC1CCN(Cc2cccc(Cl)c2)CC1 ZINC000000241281 183028570 /nfs/dbraw/zinc/02/85/70/183028570.db2.gz HYCGORVLUBVMCO-UHFFFAOYSA-N 0 1 225.719 2.297 50 0 BEAAMN OCCCCNCc1c(F)cccc1Cl ZINC000002178088 183051108 /nfs/dbraw/zinc/05/11/08/183051108.db2.gz XIYLFISUCARZJG-UHFFFAOYSA-N 0 1 231.698 2.341 50 0 BEAAMN OC[C@@H]1CCCN1c1ccnc2ccccc21 ZINC000042434582 183119942 /nfs/dbraw/zinc/11/99/42/183119942.db2.gz FXZBIAVQMTZVKH-NSHDSACASA-N 0 1 228.295 2.196 50 0 BEAAMN O=c1[nH]c(=S)[nH]nc1-c1ccc(F)c(F)c1 ZINC000003888565 183252882 /nfs/dbraw/zinc/25/28/82/183252882.db2.gz JXUKXRHVTUCMBP-UHFFFAOYSA-N 0 1 241.222 2.185 50 0 BEAAMN Oc1c(F)cccc1I ZINC000026892777 183254198 /nfs/dbraw/zinc/25/41/98/183254198.db2.gz ZFARONFWYBCKDO-UHFFFAOYSA-N 0 1 237.999 2.136 50 0 BEAAMN O[C@H]1CCCN(Cc2ccccc2Cl)C1 ZINC000000240528 183235816 /nfs/dbraw/zinc/23/58/16/183235816.db2.gz PKMIPEBSHCNQCJ-NSHDSACASA-N 0 1 225.719 2.297 50 0 BEAAMN Oc1cc(Br)cc2n[nH]cc21 ZINC000014983072 183257200 /nfs/dbraw/zinc/25/72/00/183257200.db2.gz WJIKHAYEKFPYDN-UHFFFAOYSA-N 0 1 213.034 2.031 50 0 BEAAMN CCCN1CCC[C@@H]1C(=O)Nc1ccccc1O ZINC000095442643 169196427 /nfs/dbraw/zinc/19/64/27/169196427.db2.gz SMPCUALSMNPOLB-GFCCVEGCSA-N 0 1 248.326 2.205 50 0 BEAAMN CCCS(=O)(=O)CCN(C(C)C)C1CCC1 ZINC000089960351 169329024 /nfs/dbraw/zinc/32/90/24/169329024.db2.gz MMSWSCWILJFEOA-UHFFFAOYSA-N 0 1 247.404 2.074 50 0 BEAAMN Cn1ccnc1CN[C@H]1CCCC(F)(F)C1 ZINC000309563748 383869777 /nfs/dbraw/zinc/86/97/77/383869777.db2.gz KESPTWSPVWSCBV-VIFPVBQESA-N 0 1 229.274 2.088 50 0 BEAAMN O=C([C@H]1CCCc2[nH]ncc21)N1CCCCCC1 ZINC000089764892 383993749 /nfs/dbraw/zinc/99/37/49/383993749.db2.gz LVUSFWRCPJWUKI-NSHDSACASA-N 0 1 247.342 2.232 50 0 BEAAMN Cn1[nH]c(CSc2ccccc2)cc1=O ZINC000003105781 383999412 /nfs/dbraw/zinc/99/94/12/383999412.db2.gz MTWHAGPGVFKCQH-UHFFFAOYSA-N 0 1 220.297 2.418 50 0 BEAAMN C[C@@H]1[C@H](c2ccccc2)CC[N@H+]1CCC(=O)[O-] ZINC000237394175 384162853 /nfs/dbraw/zinc/16/28/53/384162853.db2.gz IGHWJJMZCCCECV-DGCLKSJQSA-N 0 1 233.311 2.339 50 0 BEAAMN c1cc(CNCc2cccnc2)cs1 ZINC000008419387 384201720 /nfs/dbraw/zinc/20/17/20/384201720.db2.gz ULSFSZFNGXBRHK-UHFFFAOYSA-N 0 1 204.298 2.433 50 0 BEAAMN FC(F)(F)c1ccc([C@@H]2COCCN2)cc1 ZINC000072266218 384204366 /nfs/dbraw/zinc/20/43/66/384204366.db2.gz CKCJOQMDMYPVKX-JTQLQIEISA-N 0 1 231.217 2.366 50 0 BEAAMN O=C([O-])CSC[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000072323953 384208529 /nfs/dbraw/zinc/20/85/29/384208529.db2.gz ILNNSEOHNOANCC-WDEREUQCSA-N 0 1 243.372 2.069 50 0 biogenic BEAAMN Cc1nc(-c2ccccc2)[nH]c(=O)c1Cl ZINC000008925760 384227214 /nfs/dbraw/zinc/22/72/14/384227214.db2.gz FSFGWEAQHSZNKB-UHFFFAOYSA-N 0 1 220.659 2.399 50 0 BEAAMN C[C@@H](C(=O)[O-])[N@H+]1CC[C@@H](Cc2ccccc2)C1 ZINC000237511469 384257943 /nfs/dbraw/zinc/25/79/43/384257943.db2.gz JTZCUAFOGAKIOK-AAEUAGOBSA-N 0 1 233.311 2.024 50 0 BEAAMN Cc1ccc(CC[N@H+]2CCC[C@@H]2C(=O)[O-])cc1 ZINC000237706850 384348340 /nfs/dbraw/zinc/34/83/40/384348340.db2.gz OAAFVKXJXBSWSJ-CYBMUJFWSA-N 0 1 233.311 2.087 50 0 BEAAMN CN(Cc1cc(C2CC2)[nH]n1)C[C@@H]1CCCCO1 ZINC000019606702 384529528 /nfs/dbraw/zinc/52/95/28/384529528.db2.gz ASNPXANOHGJHMP-ZDUSSCGKSA-N 0 1 249.358 2.288 50 0 BEAAMN CC[C@@H]1CN(Cc2cccnc2)CCS1 ZINC000076071885 384694628 /nfs/dbraw/zinc/69/46/28/384694628.db2.gz FNMYTTKYEITSCI-GFCCVEGCSA-N 0 1 222.357 2.409 50 0 BEAAMN CC[C@@H](C(=O)Nc1ccc(C)cc1)N(C)C ZINC000084718757 384764590 /nfs/dbraw/zinc/76/45/90/384764590.db2.gz VTABIFONLRRSGK-LBPRGKRZSA-N 0 1 220.316 2.274 50 0 BEAAMN CCC[C@H](C)NC(=O)c1n[nH]c2ccccc21 ZINC000022623816 384764986 /nfs/dbraw/zinc/76/49/86/384764986.db2.gz HWVJNRFPINPLSN-VIFPVBQESA-N 0 1 231.299 2.481 50 0 BEAAMN Cc1ccc(Sc2nsc(N)n2)cc1 ZINC000053994434 384815781 /nfs/dbraw/zinc/81/57/81/384815781.db2.gz KOICKUOHRFCPJD-UHFFFAOYSA-N 0 1 223.326 2.410 50 0 BEAAMN COc1c(C)cc([C@@H](C(=O)[O-])[NH+]2CCC2)cc1C ZINC000055358736 384880690 /nfs/dbraw/zinc/88/06/90/384880690.db2.gz VVKDOELHGJKNCN-LBPRGKRZSA-N 0 1 249.310 2.143 50 0 BEAAMN CCCC(O)=C(C)C(=O)OC(C)(C)C ZINC000085494932 384952908 /nfs/dbraw/zinc/95/29/08/384952908.db2.gz GZHVJVJALJXSAU-MRVPVSSYSA-N 0 1 200.278 2.333 50 0 BEAAMN c1cnn(C2CN(CCCc3ccccc3)C2)c1 ZINC000072267684 384895186 /nfs/dbraw/zinc/89/51/86/384895186.db2.gz JRJGTFQNTVDWLF-UHFFFAOYSA-N 0 1 241.338 2.373 50 0 BEAAMN CCSCC[C@@H](C)N(C)C(=O)c1ccn[nH]1 ZINC000096441218 385168031 /nfs/dbraw/zinc/16/80/31/385168031.db2.gz BOOSLWTXOZGIHX-SECBINFHSA-N 0 1 241.360 2.013 50 0 BEAAMN CCSCC[C@H](C)N(C)C(=O)c1ccn[nH]1 ZINC000096441219 385168342 /nfs/dbraw/zinc/16/83/42/385168342.db2.gz BOOSLWTXOZGIHX-VIFPVBQESA-N 0 1 241.360 2.013 50 0 BEAAMN Cc1nnc(C[N@H+]2[C@H](C)C[C@H]3CCCC[C@@H]32)n1C ZINC000098015855 385361241 /nfs/dbraw/zinc/36/12/41/385361241.db2.gz YFFQLJHWIKZASN-RTXFEEFZSA-N 0 1 248.374 2.277 50 0 BEAAMN CC[C@@H](C(=O)[O-])[N@H+]1CCCc2ccccc2C1 ZINC000062944874 385684308 /nfs/dbraw/zinc/68/43/08/385684308.db2.gz ZOYJSWDLPONMSC-ZDUSSCGKSA-N 0 1 233.311 2.298 50 0 BEAAMN Cc1ccc(CNCc2cccc(CO)c2)o1 ZINC000222116638 386036380 /nfs/dbraw/zinc/03/63/80/386036380.db2.gz VLLRHDSTVJMRGR-UHFFFAOYSA-N 0 1 231.295 2.370 50 0 BEAAMN CS[C@@H]1CC[N@@H+](Cc2ccc(F)cn2)C1 ZINC000296167858 386145596 /nfs/dbraw/zinc/14/55/96/386145596.db2.gz HQYMCWIHMLAGJZ-LLVKDONJSA-N 0 1 226.320 2.158 50 0 BEAAMN CS[C@@H]1CCN(Cc2ccc(F)cn2)C1 ZINC000296167858 386145604 /nfs/dbraw/zinc/14/56/04/386145604.db2.gz HQYMCWIHMLAGJZ-LLVKDONJSA-N 0 1 226.320 2.158 50 0 BEAAMN O=C(Nc1ncc(C(F)(F)F)[nH]1)c1ccco1 ZINC000225478414 386197812 /nfs/dbraw/zinc/19/78/12/386197812.db2.gz OYKMAVFOTVKQAH-UHFFFAOYSA-N 0 1 245.160 2.274 50 0 BEAAMN C[C@H](Nc1ccc2nn[nH]c2c1)C1CCOCC1 ZINC000329487252 386685026 /nfs/dbraw/zinc/68/50/26/386685026.db2.gz RJFHINYQNSIBNS-VIFPVBQESA-N 0 1 246.314 2.185 50 0 BEAAMN C[C@H](Nc1ccc2n[nH]nc2c1)C1CCOCC1 ZINC000329487252 386685035 /nfs/dbraw/zinc/68/50/35/386685035.db2.gz RJFHINYQNSIBNS-VIFPVBQESA-N 0 1 246.314 2.185 50 0 BEAAMN Cc1cc(CN2CCC(CF)CC2)on1 ZINC000295119900 386910533 /nfs/dbraw/zinc/91/05/33/386910533.db2.gz JPGABPYLZYGQAG-UHFFFAOYSA-N 0 1 212.268 2.165 50 0 BEAAMN O=c1c2c([nH]n1-c1ccccc1)CCCC2 ZINC000095011313 387154415 /nfs/dbraw/zinc/15/44/15/387154415.db2.gz AEFGPGXDVZJXEM-UHFFFAOYSA-N 0 1 214.268 2.044 50 0 BEAAMN CC[C@@H](C)N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000083142070 387288581 /nfs/dbraw/zinc/28/85/81/387288581.db2.gz ZLNPFJGXHYBLDN-LLVKDONJSA-N 0 1 242.363 2.338 50 0 BEAAMN O=C1[C@@H]2CCCC2=NN1c1ccccc1 ZINC000006344852 387372079 /nfs/dbraw/zinc/37/20/79/387372079.db2.gz XTVSZSYGOCWZGH-SNVBAGLBSA-N 0 1 200.241 2.189 50 0 BEAAMN O=c1c2c([nH]n1-c1ccccc1)CCC2 ZINC000006344852 387372080 /nfs/dbraw/zinc/37/20/80/387372080.db2.gz XTVSZSYGOCWZGH-SNVBAGLBSA-N 0 1 200.241 2.189 50 0 BEAAMN CO[C@](C)(CSc1cn[nH]n1)c1ccccc1 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BEAAMN Cc1cccc(CN2CCO[C@@H](C)C2)c1 ZINC000040479468 179080509 /nfs/dbraw/zinc/08/05/09/179080509.db2.gz XCQHTVWIUSXZOL-LBPRGKRZSA-N 0 1 205.301 2.216 50 0 BEAAMN CCCCC[C@@H](C)NC(=O)CN1CCCC1 ZINC000002168146 346496787 /nfs/dbraw/zinc/49/67/87/346496787.db2.gz ZLWVHINPEZZCFR-GFCCVEGCSA-N 0 1 226.364 2.167 50 0 BEAAMN CCCCCCSc1ncc(OC)c(=O)[nH]1 ZINC000003130159 346556608 /nfs/dbraw/zinc/55/66/08/346556608.db2.gz QXXVRBOLOLBALE-UHFFFAOYSA-N 0 1 242.344 2.451 50 0 BEAAMN Cc1cccc([C@@H](C)[N@H+]2CC[C@@H](C(=O)[O-])C2)c1 ZINC000246831843 179180870 /nfs/dbraw/zinc/18/08/70/179180870.db2.gz JQFVTMMGFKPIPX-DGCLKSJQSA-N 0 1 233.311 2.463 50 0 BEAAMN Cc1nc([C@H](C)NCc2ccc(F)c(C)c2)n[nH]1 ZINC000392477976 347573216 /nfs/dbraw/zinc/57/32/16/347573216.db2.gz XJJFMNDWMNUSRZ-VIFPVBQESA-N 0 1 248.305 2.411 50 0 BEAAMN Cc1ccccc1CN(C)[C@H](C)C(=O)NC1CC1 ZINC000007680787 179270028 /nfs/dbraw/zinc/27/00/28/179270028.db2.gz BVSCDAABRIQHOT-GFCCVEGCSA-N 0 1 246.354 2.094 50 0 BEAAMN Cc1ccccc1C[N@H+]1CCC[C@@H](C(=O)[O-])C1 ZINC000006451551 179274555 /nfs/dbraw/zinc/27/45/55/179274555.db2.gz PMQYQFAXHRNQCW-CYBMUJFWSA-N 0 1 233.311 2.292 50 0 BEAAMN CC(C)(N)c1nc(C(F)(F)F)cs1 ZINC000041059502 187428594 /nfs/dbraw/zinc/42/85/94/187428594.db2.gz XJDKGJCEAKABFQ-UHFFFAOYSA-N 0 1 210.224 2.356 50 0 BEAAMN C/C(=C/c1ccccc1)CN(C)Cc1nnc[nH]1 ZINC000255193075 349366078 /nfs/dbraw/zinc/36/60/78/349366078.db2.gz SWOZNTUCRURKQF-WQLSENKSSA-N 0 1 242.326 2.340 50 0 BEAAMN Cc1nc2c(cncc2Br)[nH]1 ZINC000042750019 180060975 /nfs/dbraw/zinc/06/09/75/180060975.db2.gz HKJYIFKUFHLIMN-UHFFFAOYSA-N 0 1 212.050 2.029 50 0 BEAAMN Cc1nc[nH]c1-c1nccn1Cc1ccco1 ZINC000067458280 180120116 /nfs/dbraw/zinc/12/01/16/180120116.db2.gz JXOGMOXLEQOPPR-UHFFFAOYSA-N 0 1 228.255 2.223 50 0 BEAAMN OCc1nc2ccc(-c3cccnc3)cc2[nH]1 ZINC000426489336 191084768 /nfs/dbraw/zinc/08/47/68/191084768.db2.gz IFNRRIXROJMACV-UHFFFAOYSA-N 0 1 225.251 2.117 50 0 BEAAMN CCN(CC)[C@@H](C)c1nc2ccccc2c(=O)[nH]1 ZINC000040463443 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/nfs/dbraw/zinc/97/97/82/180979782.db2.gz SCRHVVOELSYCSO-UHFFFAOYSA-N 0 1 229.218 2.236 50 0 in-vivo BEAAMN CCC1CN(C(=O)c2ccc(F)cc2O)C1 ZINC000335120392 354758316 /nfs/dbraw/zinc/75/83/16/354758316.db2.gz XWTXDSQEJHQWLT-UHFFFAOYSA-N 0 1 223.247 2.013 50 0 BEAAMN CC[C@H](C(=O)[O-])[N@H+]1CC[C@H](CC(C)C)C1 ZINC000191418236 355667476 /nfs/dbraw/zinc/66/74/76/355667476.db2.gz PXRRLFUIJXACSY-GHMZBOCLSA-N 0 1 213.321 2.218 50 0 BEAAMN N=C1NC(=O)C(Cc2ccc(Cl)cc2)S1 ZINC000018209442 181207298 /nfs/dbraw/zinc/20/72/98/181207298.db2.gz DTIQKHFEEDYBQY-MRVPVSSYSA-N 0 1 240.715 2.049 50 0 BEAAMN N[C@H](C(=O)NC1CCCCC1)c1ccccc1 ZINC000034754839 356703252 /nfs/dbraw/zinc/70/32/52/356703252.db2.gz QYZRQUQPXVJYOF-ZDUSSCGKSA-N 0 1 232.327 2.135 50 0 BEAAMN CC(C)N1CCN(c2nccs2)[C@H](C)C1 ZINC000095373378 538604849 /nfs/dbraw/zinc/60/48/49/538604849.db2.gz QVXAZZUAOAXEOS-SNVBAGLBSA-N 0 1 225.361 2.062 50 0 BEAAMN CC(C)N1CCN(c2nccs2)[C@@H](C)C1 ZINC000095373379 538605106 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179191215 /nfs/dbraw/zinc/19/12/15/179191215.db2.gz LBUFLYABQRDXQB-CYBMUJFWSA-N 0 1 216.284 2.282 50 0 BEAAMN Cc1nc(CNCCCOC(C)C)cs1 ZINC000007779659 350105971 /nfs/dbraw/zinc/10/59/71/350105971.db2.gz OUVDVBPXMNRSQY-UHFFFAOYSA-N 0 1 228.361 2.356 50 0 BEAAMN Cc1ncc(CN(C)CCOC(C)C)s1 ZINC000052101110 180137843 /nfs/dbraw/zinc/13/78/43/180137843.db2.gz IVIDYJHPZSWNRA-UHFFFAOYSA-N 0 1 228.361 2.308 50 0 BEAAMN CC(C)c1cc(C(=O)N2CCCCC2)n[nH]1 ZINC000044818087 352436823 /nfs/dbraw/zinc/43/68/23/352436823.db2.gz GTWHULHBDCCKDH-UHFFFAOYSA-N 0 1 221.304 2.159 50 0 BEAAMN O=C([O-])[C@@H]1CCC[N@@H+](CCCc2ccccc2)C1 ZINC000019787908 352826333 /nfs/dbraw/zinc/82/63/33/352826333.db2.gz VUZHYEGXXWFWFT-CQSZACIVSA-N 0 1 247.338 2.416 50 0 BEAAMN CCN1C(=O)N=NC1S[C@H]1CC[C@H](C)C1 ZINC000334197399 352789218 /nfs/dbraw/zinc/78/92/18/352789218.db2.gz KWIBEJPRGQYRFX-YUMQZZPRSA-N 0 1 227.333 2.284 50 0 BEAAMN O=C([O-])c1[nH+]c(-c2cccnc2)n2ccccc12 ZINC000020222664 188175180 /nfs/dbraw/zinc/17/51/80/188175180.db2.gz CFOQSFLDZDIDGT-UHFFFAOYSA-N 0 1 239.234 2.095 50 0 BEAAMN Cc1nc2c(ncnc2NC2CCCCC2)[nH]1 ZINC000057279835 188179624 /nfs/dbraw/zinc/17/96/24/188179624.db2.gz KLFPAUOHKGLXRI-UHFFFAOYSA-N 0 1 231.303 2.406 50 0 BEAAMN CC[C@@H](C(N)=O)N1CCC(F)(F)[C@@H](C)C1 ZINC000336008456 134049865 /nfs/dbraw/zinc/04/98/65/134049865.db2.gz KGMOEFSGTJLYML-YUMQZZPRSA-N 0 1 220.263 2.277 50 0 BEAAMN C[C@H](c1ccco1)N(C)C[C@H]1CCOCO1 ZINC000252511037 363488407 /nfs/dbraw/zinc/48/84/07/363488407.db2.gz DGVBKZJTIIHEAR-GHMZBOCLSA-N 0 1 225.288 2.035 50 0 BEAAMN Cc1ccsc1[C@H](N)c1ccccn1 ZINC000087021684 538563001 /nfs/dbraw/zinc/56/30/01/538563001.db2.gz PQPXWIPBEKQGQD-SNVBAGLBSA-N 0 1 204.298 2.500 50 0 BEAAMN NC1(c2nc(-c3ccncc3)no2)CCCCC1 ZINC000041032786 181334805 /nfs/dbraw/zinc/33/48/05/181334805.db2.gz DGJBHAMPMFNFPU-UHFFFAOYSA-N 0 1 244.298 2.250 50 0 BEAAMN Cc1cccc(-n2[nH]c3c(c2=O)CCCC3)c1 ZINC000017832022 368984452 /nfs/dbraw/zinc/98/44/52/368984452.db2.gz 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248.164 2.134 50 0 BEAAMN Oc1cccc(-c2n[nH]c(-c3ccccn3)n2)c1 ZINC000000505339 183287879 /nfs/dbraw/zinc/28/78/79/183287879.db2.gz YQCDEMBHCVGFFP-UHFFFAOYSA-N 0 1 238.250 2.239 50 0 BEAAMN Oc1cccc(-c2n[nH]c(-c3cccnc3)n2)c1 ZINC000005996439 183288362 /nfs/dbraw/zinc/28/83/62/183288362.db2.gz NKTJSTFFPPFRAW-UHFFFAOYSA-N 0 1 238.250 2.239 50 0 BEAAMN c1cc(CN2CCC[C@H]3CCC[C@H]32)no1 ZINC000245338848 183341367 /nfs/dbraw/zinc/34/13/67/183341367.db2.gz OWLLHAAHGLCMJY-ZYHUDNBSSA-N 0 1 206.289 2.439 50 0 BEAAMN CCCNC(=O)c1ccc(O)c(Cl)c1 ZINC000019836936 169251641 /nfs/dbraw/zinc/25/16/41/169251641.db2.gz XEVBULAAMQUYPW-UHFFFAOYSA-N 0 1 213.664 2.185 50 0 BEAAMN CCCOCCOC(=O)[C@H](CC)N(CC)CC ZINC000095943895 169309101 /nfs/dbraw/zinc/30/91/01/169309101.db2.gz UDHRTZNKWAMXBV-LBPRGKRZSA-N 0 1 245.363 2.077 50 0 BEAAMN CC1(C)S[C@H](c2ccccc2)[NH2+][C@@H]1C(=O)[O-] ZINC000000174321 383839624 /nfs/dbraw/zinc/83/96/24/383839624.db2.gz LZDQTBBSEWXLTA-NXEZZACHSA-N 0 1 237.324 2.253 50 0 BEAAMN 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