smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[n+]1c(C)cc2c3ccccc3[nH]c2c1C ZINC000000363775 188099299 /nfs/dbraw/zinc/09/92/99/188099299.db2.gz MOEJDFAIGUAFOA-UHFFFAOYSA-O 1 0 225.315 3.245 1 0 BGAFRO Cc1ccc2c(c1)C[C@H]1[NH2+][C@]2(C)c2ccccc21 ZINC000001494588 188273547 /nfs/dbraw/zinc/27/35/47/188273547.db2.gz COTWLMPTKSJPGT-SJORKVTESA-N 1 0 235.330 3.459 1 0 BGAFRO [NH2+]=C(c1ccccc1)N(O)C1CCCCC1 ZINC000001617804 181206166 /nfs/dbraw/zinc/20/61/66/181206166.db2.gz PFSJPBGXWOXIDL-UHFFFAOYSA-N 1 0 218.300 3.036 1 0 BGAFRO C[NH2+]C1CC(c2ccccc2)(c2ccccc2)C1 ZINC000001845253 173321830 /nfs/dbraw/zinc/32/18/30/173321830.db2.gz KWUNKNJXJFKGEX-UHFFFAOYSA-N 1 0 237.346 3.355 1 0 BGAFRO [NH3+]C1CC(c2ccccc2)(c2ccccc2)C1 ZINC000001845254 181340317 /nfs/dbraw/zinc/34/03/17/181340317.db2.gz IABBZBVTZRKDFW-UHFFFAOYSA-N 1 0 223.319 3.094 1 0 BGAFRO Cn1cc(CCC2CC[NH2+]CC2)c2ccccc21 ZINC000002000471 180638043 /nfs/dbraw/zinc/63/80/43/180638043.db2.gz SPDNEIRGFSAONU-UHFFFAOYSA-N 1 0 242.366 3.111 1 0 BGAFRO C[C@H]1CCC2(C3CC4CC(C3)CC2C4)[N@@H+]1C ZINC000003639979 177069390 /nfs/dbraw/zinc/06/93/90/177069390.db2.gz GQPLYNXFKRAQIU-GFSREQAASA-N 1 0 219.372 3.295 1 0 BGAFRO C[C@@H]1CCC2(C3CC4CC(C3)CC2C4)[N@@H+]1C ZINC000003639981 176062463 /nfs/dbraw/zinc/06/24/63/176062463.db2.gz GQPLYNXFKRAQIU-IBEXFIOLSA-N 1 0 219.372 3.295 1 0 BGAFRO C[C@@H]1C[N@H+](C)C2(C1)C1CC3CC(C1)CC2C3 ZINC000003639987 176266001 /nfs/dbraw/zinc/26/60/01/176266001.db2.gz OOQZBYUHLRLZOG-GFSREQAASA-N 1 0 219.372 3.153 1 0 BGAFRO C[C@H]1C[N@H+](C)C2(C1)C1CC3CC(C1)CC2C3 ZINC000003639988 177232274 /nfs/dbraw/zinc/23/22/74/177232274.db2.gz OOQZBYUHLRLZOG-IBEXFIOLSA-N 1 0 219.372 3.153 1 0 BGAFRO C[C@H]1CC[N@H+](C)C12C1CC3CC(C1)CC2C3 ZINC000003639994 177157143 /nfs/dbraw/zinc/15/71/43/177157143.db2.gz VYTIURBPIKNTHQ-GFSREQAASA-N 1 0 219.372 3.153 1 0 BGAFRO C[C@@H]1CC[N@H+](C)C12C1CC3CC(C1)CC2C3 ZINC000003639995 176167679 /nfs/dbraw/zinc/16/76/79/176167679.db2.gz VYTIURBPIKNTHQ-IBEXFIOLSA-N 1 0 219.372 3.153 1 0 BGAFRO C[N@@H+]1C[C@@H]2Cc3ccccc3[C@]13CCCC[C@@H]23 ZINC000003778522 173190693 /nfs/dbraw/zinc/19/06/93/173190693.db2.gz QOLOIQFHTUKQJN-BPUTZDHNSA-N 1 0 227.351 3.190 1 0 BGAFRO C[NH2+][C@@]12c3ccccc3C[C@H]1CCC[C@H]2C ZINC000003782938 173441262 /nfs/dbraw/zinc/44/12/62/173441262.db2.gz SEQVASNPEDFLRB-UXIGCNINSA-N 1 0 215.340 3.094 1 0 BGAFRO C[C@@]12CCCCC[C@H](Cc3ccc(O)cc31)[C@@H]2[NH3+] ZINC000003830681 176549261 /nfs/dbraw/zinc/54/92/61/176549261.db2.gz VTMVHDZWSFQSQP-UHOFOFEASA-N 1 0 245.366 3.114 1 0 BGAFRO NC(=[NH2+])c1ccc2[nH]c(Cc3ccccc3)cc2c1 ZINC000003834160 181195040 /nfs/dbraw/zinc/19/50/40/181195040.db2.gz RSJJRSWDMOGILH-UHFFFAOYSA-N 1 0 249.317 3.043 1 0 BGAFRO CCC[NH+](CCC)C1Cc2ccccc2C1 ZINC000005832840 169146863 /nfs/dbraw/zinc/14/68/63/169146863.db2.gz LEACNHXRZNVYRP-UHFFFAOYSA-N 1 0 217.356 3.276 1 0 BGAFRO c1cc2c(s1)C=C1C3=[N+](C[C@@H]1C2)CCCCC3 ZINC000006010134 187412724 /nfs/dbraw/zinc/41/27/24/187412724.db2.gz HNXLSOPCCOAWEQ-LBPRGKRZSA-N 1 0 244.383 3.345 1 0 BGAFRO C[C@@H]1C[C@@]23CCC[N@@H+]4CCC[C@@H](C(=O)CC2)[C@]43C1 ZINC000006031603 560204547 /nfs/dbraw/zinc/20/45/47/560204547.db2.gz RVZXICZITJIXKD-CLWVCHIJSA-N 1 0 247.382 3.010 1 0 in-vitro BGAFRO C[C@H]1C[C@@]23CCC[N@@H+]4CCC[C@@H](C(=O)CC2)[C@]43C1 ZINC000006066742 560204847 /nfs/dbraw/zinc/20/48/47/560204847.db2.gz RVZXICZITJIXKD-UGQVUOCMSA-N 1 0 247.382 3.010 1 0 in-vitro BGAFRO [NH3+]CC12CCC(c3ccccc31)c1ccccc12 ZINC000013473104 181364528 /nfs/dbraw/zinc/36/45/28/181364528.db2.gz OUBZJILYWZSWOB-UHFFFAOYSA-N 1 0 235.330 3.171 1 0 BGAFRO C[C@@H]([NH3+])C1c2ccccc2Cc2ccccc21 ZINC000013473110 175801537 /nfs/dbraw/zinc/80/15/37/175801537.db2.gz OXLDTPJMGXRPDN-LLVKDONJSA-N 1 0 223.319 3.070 1 0 BGAFRO [NH2+]=C(/C=C/c1ccccc1)NCc1ccccc1 ZINC000013487814 181185086 /nfs/dbraw/zinc/18/50/86/181185086.db2.gz HEXBAJSBFNYKJO-VAWYXSNFSA-N 1 0 236.318 3.467 1 0 BGAFRO [NH2+]=C(CCc1ccccc1)NCc1ccccc1 ZINC000013487836 181185142 /nfs/dbraw/zinc/18/51/42/181185142.db2.gz JYOAOKHOTSVBOL-UHFFFAOYSA-N 1 0 238.334 3.386 1 0 BGAFRO C[C@H]1c2ccccc2CCN1c1cc[nH+]cc1 ZINC000013489833 132322082 /nfs/dbraw/zinc/32/20/82/132322082.db2.gz WTYOQDKELIYOOL-LBPRGKRZSA-N 1 0 224.307 3.205 1 0 BGAFRO C[C@@H]1c2ccccc2CCN1c1cc[nH+]cc1 ZINC000013489834 132321936 /nfs/dbraw/zinc/32/19/36/132321936.db2.gz WTYOQDKELIYOOL-GFCCVEGCSA-N 1 0 224.307 3.205 1 0 BGAFRO C[C@@H]1CN(c2cc[nH+]cc2)Cc2ccccc21 ZINC000013489835 132322021 /nfs/dbraw/zinc/32/20/21/132322021.db2.gz HHEZCTJDFDQBCZ-GFCCVEGCSA-N 1 0 224.307 3.205 1 0 BGAFRO C[C@H]1CN(c2cc[nH+]cc2)Cc2ccccc21 ZINC000013489836 132322099 /nfs/dbraw/zinc/32/20/99/132322099.db2.gz HHEZCTJDFDQBCZ-LBPRGKRZSA-N 1 0 224.307 3.205 1 0 BGAFRO Clc1ccc2c(c1)CCN(c1cc[nH+]cc1)C2 ZINC000013489838 132322065 /nfs/dbraw/zinc/32/20/65/132322065.db2.gz AHYWGECZZBWYCJ-UHFFFAOYSA-N 1 0 244.725 3.298 1 0 BGAFRO Clc1cccc2c1CN(c1cc[nH+]cc1)CC2 ZINC000013489840 132321855 /nfs/dbraw/zinc/32/18/55/132321855.db2.gz AGCMMQLWZZLYDX-UHFFFAOYSA-N 1 0 244.725 3.298 1 0 BGAFRO C[N@@H+]1C[C@@H]2CC[C@H](C1)C2c1ccc(Cl)cc1 ZINC000013494196 173197644 /nfs/dbraw/zinc/19/76/44/173197644.db2.gz QIAUIJSQWFLUGV-ONXXMXGDSA-N 1 0 235.758 3.395 1 0 BGAFRO C[N@@H+]1CCCC[C@@H]1CCC(=O)c1cccs1 ZINC000013554220 173005081 /nfs/dbraw/zinc/00/50/81/173005081.db2.gz JOQXBWQUNCZTSR-LLVKDONJSA-N 1 0 237.368 3.195 1 0 BGAFRO C[N@@H+]1CCCC[C@H]1CCC(=O)c1cccs1 ZINC000013554221 173008160 /nfs/dbraw/zinc/00/81/60/173008160.db2.gz JOQXBWQUNCZTSR-NSHDSACASA-N 1 0 237.368 3.195 1 0 BGAFRO C[N@@H+]1CCCC[C@@H]1CCC(=O)c1ccc(F)cc1 ZINC000013554224 173004849 /nfs/dbraw/zinc/00/48/49/173004849.db2.gz UKLGAMQZOAFLKB-CQSZACIVSA-N 1 0 249.329 3.273 1 0 BGAFRO C[N@@H+]1CCCC[C@H]1CCC(=O)c1ccc(F)cc1 ZINC000013554225 173008466 /nfs/dbraw/zinc/00/84/66/173008466.db2.gz UKLGAMQZOAFLKB-AWEZNQCLSA-N 1 0 249.329 3.273 1 0 BGAFRO CC[N@H+]1[C@@H]2CC[C@H]1C[C@@H]2c1ccc(Cl)nc1 ZINC000013556008 170041715 /nfs/dbraw/zinc/04/17/15/170041715.db2.gz JQIIXRVNUHNTBY-QJPTWQEYSA-N 1 0 236.746 3.075 1 0 BGAFRO [NH3+][C@@H]1Cc2ccccc2[C@@H](c2ccccc2)C1 ZINC000013557341 181600781 /nfs/dbraw/zinc/60/07/81/181600781.db2.gz ZPTITOXHTKKBPT-GDBMZVCRSA-N 1 0 223.319 3.092 1 0 BGAFRO C(c1c[nH]cn1)=C1CC[NH+](C2CCCCC2)CC1 ZINC000013612858 188105899 /nfs/dbraw/zinc/10/58/99/188105899.db2.gz VVAQWSHIJLXLCO-UHFFFAOYSA-N 1 0 245.370 3.222 1 0 BGAFRO CCC[NH+](CCC)[C@@H]1CCn2ccc(C)c2C1 ZINC000013642079 169150531 /nfs/dbraw/zinc/15/05/31/169150531.db2.gz HCZAXFOGTCSPTF-CQSZACIVSA-N 1 0 234.387 3.233 1 0 BGAFRO CCC[NH+](CCC)[C@H]1CCn2ccc(C)c2C1 ZINC000013642082 169152395 /nfs/dbraw/zinc/15/23/95/169152395.db2.gz HCZAXFOGTCSPTF-AWEZNQCLSA-N 1 0 234.387 3.233 1 0 BGAFRO CCC[NH+](CCC)[C@@H]1CCn2cc(C)cc2C1 ZINC000013642085 169150228 /nfs/dbraw/zinc/15/02/28/169150228.db2.gz SPZKFYULWLAAQF-CQSZACIVSA-N 1 0 234.387 3.233 1 0 BGAFRO CCC[NH+](CCC)[C@H]1CCn2cc(C)cc2C1 ZINC000013642088 169152131 /nfs/dbraw/zinc/15/21/31/169152131.db2.gz SPZKFYULWLAAQF-AWEZNQCLSA-N 1 0 234.387 3.233 1 0 BGAFRO CCC[NH+](CCC)[C@@H]1CCn2c(C)ccc2C1 ZINC000013642091 169151364 /nfs/dbraw/zinc/15/13/64/169151364.db2.gz OAWCCPORHBJQQY-CQSZACIVSA-N 1 0 234.387 3.233 1 0 BGAFRO CCC[NH+](CCC)[C@H]1CCn2c(C)ccc2C1 ZINC000013642094 169152330 /nfs/dbraw/zinc/15/23/30/169152330.db2.gz OAWCCPORHBJQQY-AWEZNQCLSA-N 1 0 234.387 3.233 1 0 BGAFRO C[N@@H+]1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccccc13 ZINC000013651057 173142117 /nfs/dbraw/zinc/14/21/17/173142117.db2.gz IHBSVVZENGBQDY-IXDOHACOSA-N 1 0 241.378 3.375 1 0 BGAFRO CCC[C@H](C(=O)c1ccccc1C)[NH+]1CCCC1 ZINC000013682112 517607309 /nfs/dbraw/zinc/60/73/09/517607309.db2.gz VVIVTDYOMWHKAE-OAHLLOKOSA-N 1 0 245.366 3.442 1 0 in-vivo BGAFRO CCC[C@@H](C(=O)c1ccccc1C)[NH+]1CCCC1 ZINC000013682115 169347105 /nfs/dbraw/zinc/34/71/05/169347105.db2.gz VVIVTDYOMWHKAE-HNNXBMFYSA-N 1 0 245.366 3.442 1 0 in-vivo BGAFRO CCC[C@@H](C(=O)c1cccc(C)c1)[NH+]1CCCC1 ZINC000013682120 169347064 /nfs/dbraw/zinc/34/70/64/169347064.db2.gz HHSYAWUBPBEDMP-HNNXBMFYSA-N 1 0 245.366 3.442 1 0 in-vivo BGAFRO CCC[C@@H]([C@@H](O)c1ccc(C)cc1)[NH+]1CCCC1 ZINC000013682223 169414930 /nfs/dbraw/zinc/41/49/30/169414930.db2.gz NJZIWQLWRVISOP-HOTGVXAUSA-N 1 0 247.382 3.293 1 0 BGAFRO c1nc(CCCCC[NH2+]C2CCCCC2)c[nH]1 ZINC000013685898 560220096 /nfs/dbraw/zinc/22/00/96/560220096.db2.gz XFSHNAXXKOSENG-UHFFFAOYSA-N 1 0 235.375 3.045 1 0 in-vitro BGAFRO C[N@@H+]1CC[C@H]2c3c4ccccc4[nH]c3CC[C@H]2C1 ZINC000013731920 173163747 /nfs/dbraw/zinc/16/37/47/173163747.db2.gz DYADXWCUDMKIIG-NWDGAFQWSA-N 1 0 240.350 3.149 1 0 BGAFRO C[N@@H+]1CC[C@@H]2c3c4ccccc4[nH]c3CC[C@H]2C1 ZINC000013731922 173137109 /nfs/dbraw/zinc/13/71/09/173137109.db2.gz DYADXWCUDMKIIG-RYUDHWBXSA-N 1 0 240.350 3.149 1 0 BGAFRO CCC[N@@H+]1CC[C@H]2c3c(cccc3OC)C[C@@H]2C1 ZINC000013733317 169209232 /nfs/dbraw/zinc/20/92/32/169209232.db2.gz JUJJKXJJQWYOKH-ZIAGYGMSSA-N 1 0 245.366 3.067 1 0 BGAFRO CCCCCOc1ccc2[nH]cc(CC[NH3+])c2c1 ZINC000013745592 168730534 /nfs/dbraw/zinc/73/05/34/168730534.db2.gz NCBRBANXBGKQFO-UHFFFAOYSA-N 1 0 246.354 3.238 1 0 BGAFRO CCC[N@@H+](c1ccncc1)n1cccc1Cl ZINC000013745996 169183626 /nfs/dbraw/zinc/18/36/26/169183626.db2.gz DXUBLNCNQLMUAY-UHFFFAOYSA-N 1 0 235.718 3.216 1 0 BGAFRO CCCC[NH2+][C@@H]1CCc2c(F)cccc2C1 ZINC000013760020 168874885 /nfs/dbraw/zinc/87/48/85/168874885.db2.gz VXPJDPSEYZZZEM-GFCCVEGCSA-N 1 0 221.319 3.073 1 0 BGAFRO CC[C@]12CC3CC([NH3+])(C1)C[C@@](CC)(C3)C2 ZINC000013777632 171218148 /nfs/dbraw/zinc/21/81/48/171218148.db2.gz SUVNEFNZAWETBP-AKJUYKBHSA-N 1 0 207.361 3.474 1 0 BGAFRO COc1ccc([C@@H]2C3CCC(CC3)[C@@H]2C[NH3+])cc1 ZINC000013795138 175182195 /nfs/dbraw/zinc/18/21/95/175182195.db2.gz UHORERNNJNTEOU-INCPQMAJSA-N 1 0 245.366 3.174 1 0 BGAFRO [NH3+]C[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1c1cccc(Cl)c1 ZINC000013795177 181439717 /nfs/dbraw/zinc/43/97/17/181439717.db2.gz IRNIZNAXVXVLJU-OJDJGZDQSA-N 1 0 235.758 3.428 1 0 BGAFRO [NH3+]C[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1c1ccc(Cl)cc1 ZINC000013795180 181440074 /nfs/dbraw/zinc/44/00/74/181440074.db2.gz JGDHOGCSEVVPRV-XWUBHJNHSA-N 1 0 235.758 3.428 1 0 BGAFRO C[NH+](C)C[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1c1ccccc1 ZINC000013795207 172498344 /nfs/dbraw/zinc/49/83/44/172498344.db2.gz KHJQHGAUNZLOFM-QXSJWSMHSA-N 1 0 229.367 3.378 1 0 BGAFRO C[N@@H+]1CCCC[C@@H]1CCc1ccccc1 ZINC000013800783 173005075 /nfs/dbraw/zinc/00/50/75/173005075.db2.gz SUAJALJLPQBEIS-CQSZACIVSA-N 1 0 203.329 3.104 1 0 BGAFRO C[N@@H+]1CCCC[C@H]1CCc1ccccc1 ZINC000013800785 173007274 /nfs/dbraw/zinc/00/72/74/173007274.db2.gz SUAJALJLPQBEIS-AWEZNQCLSA-N 1 0 203.329 3.104 1 0 BGAFRO CCCCc1ccc([C@@H]2CCC[N@@H+]2C)cn1 ZINC000013819449 169023840 /nfs/dbraw/zinc/02/38/40/169023840.db2.gz UVPSJZOMAYWEBU-AWEZNQCLSA-N 1 0 218.344 3.191 1 0 BGAFRO CCC[N@@H+]1CC[C@H]2c3c(cccc3OC)CC[C@@H]21 ZINC000013826498 169208099 /nfs/dbraw/zinc/20/80/99/169208099.db2.gz HPUKPOAWHHZLIX-KGLIPLIRSA-N 1 0 245.366 3.209 1 0 BGAFRO CCC[N@@H+]1CC[C@H]2c3cccc(OC)c3CC[C@@H]21 ZINC000013826531 169208364 /nfs/dbraw/zinc/20/83/64/169208364.db2.gz VUKJBNUKLLGULS-ZFWWWQNUSA-N 1 0 245.366 3.209 1 0 BGAFRO C[N@@H+]1C[C@H]2c3ccccc3C[C@@H]1c1ccccc12 ZINC000013831953 173199542 /nfs/dbraw/zinc/19/95/42/173199542.db2.gz PIGZXJLBRSZWDM-DLBZAZTESA-N 1 0 235.330 3.361 1 0 BGAFRO C[NH2+][C@]12CC=CC[C@H]1CCc1ccc(OC)cc12 ZINC000013831976 173470446 /nfs/dbraw/zinc/47/04/46/173470446.db2.gz NYRRKAKFWGZUEO-XJKSGUPXSA-N 1 0 243.350 3.022 1 0 BGAFRO CC[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1 ZINC000013832990 170014559 /nfs/dbraw/zinc/01/45/59/170014559.db2.gz UOXGEFGTAJRBRM-SWLSCSKDSA-N 1 0 233.355 3.012 1 0 BGAFRO Oc1cccc([C@@H]2CCC[N@@H+]3CCCC[C@@H]23)c1 ZINC000025975013 183294030 /nfs/dbraw/zinc/29/40/30/183294030.db2.gz RUTLNJGVITWMQE-GJZGRUSLSA-N 1 0 231.339 3.124 1 0 in-vivo BGAFRO Oc1cccc([C@@H]2CC[C@@H]3CCCC[N@@H+]3C2)c1 ZINC000025976490 183294297 /nfs/dbraw/zinc/29/42/97/183294297.db2.gz GBPVZNJTTUIKKY-KGLIPLIRSA-N 1 0 231.339 3.124 1 0 in-vivo BGAFRO Oc1cccc([C@@H]2CC[C@H]3CCCC[N@@H+]3C2)c1 ZINC000025976506 183294194 /nfs/dbraw/zinc/29/41/94/183294194.db2.gz GBPVZNJTTUIKKY-ZIAGYGMSSA-N 1 0 231.339 3.124 1 0 in-vivo BGAFRO C[C@]12[NH2+][C@H](Cc3ccccc31)[C@@H]1CCCC[C@@H]12 ZINC000025993572 177485020 /nfs/dbraw/zinc/48/50/20/177485020.db2.gz COGPALBKCNFTGA-BVUBDWEXSA-N 1 0 227.351 3.236 1 0 BGAFRO CCC[N@@H+]1CC[C@@H]2c3c(cccc3OC)CC[C@H]21 ZINC000026009982 169207234 /nfs/dbraw/zinc/20/72/34/169207234.db2.gz HPUKPOAWHHZLIX-UONOGXRCSA-N 1 0 245.366 3.209 1 0 BGAFRO CCC[N@@H+]1CC[C@@H]2c3cccc(OC)c3CC[C@@H]21 ZINC000026010235 169207343 /nfs/dbraw/zinc/20/73/43/169207343.db2.gz VUKJBNUKLLGULS-HIFRSBDPSA-N 1 0 245.366 3.209 1 0 BGAFRO C[NH2+][C@]12CCCC[C@@H]1CCc1ccc(OC)cc12 ZINC000026156172 173470527 /nfs/dbraw/zinc/47/05/27/173470527.db2.gz ZQHRQDBVWWEKHW-CZUORRHYSA-N 1 0 245.366 3.246 1 0 BGAFRO CCC[N@@H+]1CC[C@H]2c3ccccc3CC[C@H]2C1 ZINC000026178209 169208397 /nfs/dbraw/zinc/20/83/97/169208397.db2.gz CVPQFQKDTUSMII-GOEBONIOSA-N 1 0 229.367 3.448 1 0 BGAFRO CC[N@@H+]1CC[C@@H](C2C3CC4CC(C3)CC2C4)C1 ZINC000026254082 170006733 /nfs/dbraw/zinc/00/67/33/170006733.db2.gz ZTPIYOZDCMONDI-UNFKKNOASA-N 1 0 233.399 3.401 1 0 BGAFRO CC[N@@H+]1CC[C@H](C2C3CC4CC(C3)CC2C4)C1 ZINC000026254090 170013698 /nfs/dbraw/zinc/01/36/98/170013698.db2.gz ZTPIYOZDCMONDI-OUCUAENXSA-N 1 0 233.399 3.401 1 0 BGAFRO C[N@@H+]1CC[C@@H](C2C3CC4CC(C3)CC2C4)C1 ZINC000026265896 173113579 /nfs/dbraw/zinc/11/35/79/173113579.db2.gz DVKCUCTVNFOTIM-ZPRMVTFISA-N 1 0 219.372 3.010 1 0 BGAFRO C[N@@H+]1CC[C@H](C2C3CC4CC(C3)CC2C4)C1 ZINC000026265904 173143069 /nfs/dbraw/zinc/14/30/69/173143069.db2.gz DVKCUCTVNFOTIM-FZLLLIJMSA-N 1 0 219.372 3.010 1 0 BGAFRO CCC[N@@H+]1CCC[C@H]2c3cc(O)ccc3CC[C@@H]21 ZINC000026275268 169200986 /nfs/dbraw/zinc/20/09/86/169200986.db2.gz LGRLJXCJYMYBLM-HOCLYGCPSA-N 1 0 245.366 3.296 1 0 BGAFRO CCC[N@@H+]1CCC[C@@H]2c3cc(O)ccc3CC[C@@H]21 ZINC000026275274 169198462 /nfs/dbraw/zinc/19/84/62/169198462.db2.gz LGRLJXCJYMYBLM-ZBFHGGJFSA-N 1 0 245.366 3.296 1 0 BGAFRO CCC[N@@H+]1CCC[C@@H]2c3ccc(O)cc3CC[C@@H]21 ZINC000026275285 169198311 /nfs/dbraw/zinc/19/83/11/169198311.db2.gz BGWNOOWFGJBORE-CVEARBPZSA-N 1 0 245.366 3.296 1 0 BGAFRO [NH3+][C@H]1[C@@H]2CC[C@H]1Cc1ccc(C(F)(F)F)cc12 ZINC000026281292 181601809 /nfs/dbraw/zinc/60/18/09/181601809.db2.gz RBCLHKCRXOPGGK-MKPLZMMCSA-N 1 0 241.256 3.082 1 0 BGAFRO [NH3+][C@@H]1C[C@H]2C[C@@H]1c1ccc(C(F)(F)F)cc12 ZINC000026281812 181600716 /nfs/dbraw/zinc/60/07/16/181600716.db2.gz YVQIQERXVFKDDA-DIMCTHFVSA-N 1 0 227.229 3.007 1 0 BGAFRO [NH3+][C@H]1[C@@H]2CC[C@H]1c1cc(C(F)(F)F)ccc1C2 ZINC000026281854 181601596 /nfs/dbraw/zinc/60/15/96/181601596.db2.gz RBCLHKCRXOPGGK-QRTLGDNMSA-N 1 0 241.256 3.082 1 0 BGAFRO c1ccc(-c2cc[n+](CC3CC3)cc2)cc1 ZINC000026284873 183380036 /nfs/dbraw/zinc/38/00/36/183380036.db2.gz YYEXNEAQULDNKK-UHFFFAOYSA-N 1 0 210.300 3.051 1 0 BGAFRO [NH3+][C@@H]1[C@@H]2CC[C@H]1c1c(cccc1C(F)(F)F)C2 ZINC000026286565 181660928 /nfs/dbraw/zinc/66/09/28/181660928.db2.gz FNNWVHKNBUNHFU-VDDIYKPWSA-N 1 0 241.256 3.082 1 0 BGAFRO [NH3+][C@H]1[C@@H]2CC[C@H]1c1ccc(C(F)(F)F)cc1C2 ZINC000026288526 181601550 /nfs/dbraw/zinc/60/15/50/181601550.db2.gz WOHWQAPSLJHLKN-MKCWBWRRSA-N 1 0 241.256 3.082 1 0 BGAFRO [NH3+][C@@H]1[C@@H]2CC[C@H]1Cc1cccc(C(F)(F)F)c12 ZINC000026289455 181661135 /nfs/dbraw/zinc/66/11/35/181661135.db2.gz FNNWVHKNBUNHFU-SBMIAAHKSA-N 1 0 241.256 3.082 1 0 BGAFRO [NH3+][C@@H]1[C@@H]2CC[C@H]1c1cccc(C(F)(F)F)c12 ZINC000026290186 181661073 /nfs/dbraw/zinc/66/10/73/181661073.db2.gz HHIJEPNAHYLKPE-RNSXUZJQSA-N 1 0 227.229 3.007 1 0 in-vivo BGAFRO [NH3+][C@H]1[C@@H]2CC[C@H]1c1c2cccc1C(F)(F)F ZINC000026290191 181601692 /nfs/dbraw/zinc/60/16/92/181601692.db2.gz HHIJEPNAHYLKPE-FYBVGQRMSA-N 1 0 227.229 3.007 1 0 BGAFRO [NH3+][C@@H]1C[C@H]2C[C@@H]1c1cc(C(F)(F)F)ccc12 ZINC000026291682 181601317 /nfs/dbraw/zinc/60/13/17/181601317.db2.gz TUVADWWHSVEAFL-DIMCTHFVSA-N 1 0 227.229 3.007 1 0 BGAFRO C[N@@H+]1CCC[C@H]1CSc1cccc(F)c1 ZINC000026382071 173058895 /nfs/dbraw/zinc/05/88/95/173058895.db2.gz TVEQYHRASGDCPO-NSHDSACASA-N 1 0 225.332 3.012 1 0 BGAFRO Cc1cc([C@@H]2CC[C@H](c3ccccc3)[N@@H+]2C)on1 ZINC000026403383 178240777 /nfs/dbraw/zinc/24/07/77/178240777.db2.gz HUTZSALGHUJHBI-KGLIPLIRSA-N 1 0 242.322 3.491 1 0 BGAFRO Cc1cc([C@@H]2CC[C@@H](c3ccccc3)[N@@H+]2C)on1 ZINC000026404003 178240806 /nfs/dbraw/zinc/24/08/06/178240806.db2.gz HUTZSALGHUJHBI-KBPBESRZSA-N 1 0 242.322 3.491 1 0 BGAFRO CCCC[C@H]1CC[C@@H](c2cc(C)no2)[N@@H+]1C ZINC000026474061 169014367 /nfs/dbraw/zinc/01/43/67/169014367.db2.gz DDFOCOFEWYQQDB-RYUDHWBXSA-N 1 0 222.332 3.309 1 0 BGAFRO Cc1ccccc1NC(=[NH2+])N[C@@H]1C[C@H]2CC[C@@H]1C2 ZINC000026486971 179297409 /nfs/dbraw/zinc/29/74/09/179297409.db2.gz GBOCJNIKJDWPIB-OUCADQQQSA-N 1 0 243.354 3.120 1 0 BGAFRO CCC[NH+](CCC)CCc1ccc(F)c(O)c1 ZINC000026489832 169146918 /nfs/dbraw/zinc/14/69/18/169146918.db2.gz ZVROUTUQLJOEKS-UHFFFAOYSA-N 1 0 239.334 3.196 1 0 BGAFRO CCC[NH+](CCC)[C@H]1Cc2ccccc2[C@@H](O)C1 ZINC000026576105 169152595 /nfs/dbraw/zinc/15/25/95/169152595.db2.gz NYBWBNYARFYGIA-HOCLYGCPSA-N 1 0 247.382 3.157 1 0 BGAFRO CCC[NH+](CCC)[C@@H]1Cc2ccccc2[C@@H](O)C1 ZINC000026576106 169150289 /nfs/dbraw/zinc/15/02/89/169150289.db2.gz NYBWBNYARFYGIA-ZBFHGGJFSA-N 1 0 247.382 3.157 1 0 BGAFRO c1cc2c3c(n4c2c(c1)C[NH2+]CC4)CCCCC3 ZINC000026577208 183373077 /nfs/dbraw/zinc/37/30/77/183373077.db2.gz CJMKQMOGWDZRAX-UHFFFAOYSA-N 1 0 240.350 3.013 1 0 BGAFRO CCC[NH+](CCC)[C@H]1Cc2ccccc2[C@H](O)C1 ZINC000026577838 169151812 /nfs/dbraw/zinc/15/18/12/169151812.db2.gz NYBWBNYARFYGIA-GOEBONIOSA-N 1 0 247.382 3.157 1 0 BGAFRO CCC[NH+](CCC)[C@@H]1Cc2ccccc2[C@H](O)C1 ZINC000026577839 169152188 /nfs/dbraw/zinc/15/21/88/169152188.db2.gz NYBWBNYARFYGIA-GDBMZVCRSA-N 1 0 247.382 3.157 1 0 BGAFRO C[C@H]1Cn2c3c(c4cccc(c42)C[NH2+]1)CCCC3 ZINC000026579166 177392491 /nfs/dbraw/zinc/39/24/91/177392491.db2.gz PLKPDLXQRNKCDT-NSHDSACASA-N 1 0 240.350 3.012 1 0 BGAFRO C[C@@H]([NH3+])Cn1ccc2c1-c1cc(Cl)ccc1C2 ZINC000026663486 175808489 /nfs/dbraw/zinc/80/84/89/175808489.db2.gz XZJGQWAIMNQWOZ-SECBINFHSA-N 1 0 246.741 3.060 1 0 BGAFRO CC(=[NH2+])Nc1ccc(C(=O)OC(C)(C)C)cc1 ZINC000026723560 187254587 /nfs/dbraw/zinc/25/45/87/187254587.db2.gz AVMAIIAYBACMTG-UHFFFAOYSA-N 1 0 234.299 3.051 1 0 BGAFRO CC(=[NH2+])Nc1ccc(CNc2ccccn2)cc1 ZINC000026729534 188282874 /nfs/dbraw/zinc/28/28/74/188282874.db2.gz HVMBPAPGDZCTDN-UHFFFAOYSA-N 1 0 240.310 3.103 1 0 BGAFRO Cc1cccc(C)c1C1=CC[N@H+](C)CC1 ZINC000026737409 179033589 /nfs/dbraw/zinc/03/35/89/179033589.db2.gz AKODWPTUHCBVGC-UHFFFAOYSA-N 1 0 201.313 3.022 1 0 BGAFRO C[N@@H+]1CC[C@@H]2CCc3[nH]c4ccccc4c3[C@H]2C1 ZINC000026817575 173134160 /nfs/dbraw/zinc/13/41/60/173134160.db2.gz BOBVEDPUIUXBRK-AAEUAGOBSA-N 1 0 240.350 3.149 1 0 BGAFRO CCCCc1ccc([C@H]2CCC[N@@H+]2C)cn1 ZINC000026817826 169024321 /nfs/dbraw/zinc/02/43/21/169024321.db2.gz UVPSJZOMAYWEBU-CQSZACIVSA-N 1 0 218.344 3.191 1 0 BGAFRO C[C@@H]1CC(C)(C)[NH2+][C@H](CCc2ccccc2)O1 ZINC000026818428 176052797 /nfs/dbraw/zinc/05/27/97/176052797.db2.gz FTKMTKKBBQOHBM-OCCSQVGLSA-N 1 0 233.355 3.122 1 0 BGAFRO C/C(=C\c1ccccc1)c1cc[n+](C)cc1 ZINC000026840269 187255450 /nfs/dbraw/zinc/25/54/50/187255450.db2.gz GLGJVQXSTKZUQN-OUKQBFOZSA-N 1 0 210.300 3.072 1 0 BGAFRO C[N@H+]1[C@@H]2CC[C@H]1CC(CC(=O)c1ccccc1)C2 ZINC000026850675 173205793 /nfs/dbraw/zinc/20/57/93/173205793.db2.gz DHZKTPOSTCZRBL-LQDVMPOASA-N 1 0 243.350 3.132 1 0 BGAFRO CC[N@H+]1[C@@H]2CC[C@H]1Cc1[nH]c3ccccc3c12 ZINC000027101646 170041452 /nfs/dbraw/zinc/04/14/52/170041452.db2.gz DWODCBQTCVFXPQ-IINYFYTJSA-N 1 0 226.323 3.249 1 0 BGAFRO Cc1ccccc1C1=CC=[N+](C2CC2)CC1 ZINC000027193156 179254814 /nfs/dbraw/zinc/25/48/14/179254814.db2.gz DGIMOPRHDRPRRH-UHFFFAOYSA-N 1 0 212.316 3.028 1 0 BGAFRO Clc1ccc(C2=CC=[N+](C3CC3)CC2)cc1 ZINC000027193161 187255396 /nfs/dbraw/zinc/25/53/96/187255396.db2.gz KKOUGYGDEFNQPG-UHFFFAOYSA-N 1 0 232.734 3.373 1 0 BGAFRO C[N@@H+]1CCc2ccc3c4c2[C@H]1C[C@H]1C=CC=C(C3)[C@@H]41 ZINC000027200035 173171990 /nfs/dbraw/zinc/17/19/90/173171990.db2.gz QVBLTVPWLCQXFO-FVQBIDKESA-N 1 0 249.357 3.371 1 0 BGAFRO C[N@@H+]1CCc2ccc3c4c2[C@H]1C[C@@H]1C=CC=C(C3)[C@@H]41 ZINC000027200041 173172013 /nfs/dbraw/zinc/17/20/13/173172013.db2.gz QVBLTVPWLCQXFO-NUEKZKHPSA-N 1 0 249.357 3.371 1 0 BGAFRO C[N@@H+]1C[C@@H]2c3ccccc3[C@H]1[C@H]1CCC[C@H]12 ZINC000027210505 173190555 /nfs/dbraw/zinc/19/05/55/173190555.db2.gz SYUCGKZXQQTLMH-BEAPCOKYSA-N 1 0 213.324 3.187 1 0 BGAFRO C[N@H+]1[C@@H]2CC[C@H]1C[C@@H]2c1ccc(Cl)cc1 ZINC000027424835 173206780 /nfs/dbraw/zinc/20/67/80/173206780.db2.gz GIBMVDGLFWHJMW-YNEHKIRRSA-N 1 0 221.731 3.290 1 0 BGAFRO C[N@@H+]1CCC[C@@H]1c1cc(-c2ccccc2)no1 ZINC000027517259 173035902 /nfs/dbraw/zinc/03/59/02/173035902.db2.gz NONKIUWFSVQOOU-CYBMUJFWSA-N 1 0 228.295 3.108 1 0 BGAFRO C[N@@H+]1CCC[C@@H]1c1cc(Cc2ccccc2)no1 ZINC000027519459 173035641 /nfs/dbraw/zinc/03/56/41/173035641.db2.gz SJAJVNLJYJLUON-CQSZACIVSA-N 1 0 242.322 3.032 1 0 BGAFRO CCC[N@@H+]1CCC[C@H]2C[C@@H]1c1ccc(O)cc12 ZINC000027524205 169201526 /nfs/dbraw/zinc/20/15/26/169201526.db2.gz IGSXTRMNXITSHG-XHDPSFHLSA-N 1 0 231.339 3.426 1 0 BGAFRO C[C@H]1CCc2ccc(Cl)c(Cl)c2C[NH2+]1 ZINC000027552158 177208964 /nfs/dbraw/zinc/20/89/64/177208964.db2.gz XEAHOJNGYGBQTH-ZETCQYMHSA-N 1 0 230.138 3.418 1 0 BGAFRO C[C@@H]1CCc2ccc(Cl)c(Cl)c2C[NH2+]1 ZINC000027552368 176239570 /nfs/dbraw/zinc/23/95/70/176239570.db2.gz XEAHOJNGYGBQTH-SSDOTTSWSA-N 1 0 230.138 3.418 1 0 BGAFRO CCC[NH+](CCC)[C@H]1C[C@H]1c1ccccc1O ZINC000027556814 169151946 /nfs/dbraw/zinc/15/19/46/169151946.db2.gz LARFBOKVMNMLSW-KBPBESRZSA-N 1 0 233.355 3.370 1 0 BGAFRO CCC[NH+](CCC)[C@@H]1C[C@@H]1c1cccc(O)c1 ZINC000027557170 169150139 /nfs/dbraw/zinc/15/01/39/169150139.db2.gz SGAIAYHFAITRSL-HUUCEWRRSA-N 1 0 233.355 3.370 1 0 BGAFRO CCC[NH+](CCC)[C@@H]1C[C@@H]1c1ccccc1O ZINC000027557172 169150254 /nfs/dbraw/zinc/15/02/54/169150254.db2.gz LARFBOKVMNMLSW-ZIAGYGMSSA-N 1 0 233.355 3.370 1 0 BGAFRO CCC[NH+](CCC)[C@H]1C[C@H]1c1cccc(O)c1 ZINC000027561298 169152615 /nfs/dbraw/zinc/15/26/15/169152615.db2.gz SGAIAYHFAITRSL-GJZGRUSLSA-N 1 0 233.355 3.370 1 0 BGAFRO C[N@@H+]1CC[C@@]2(c3cccc(O)c3)CCCC[C@H]2C1 ZINC000027636929 173140917 /nfs/dbraw/zinc/14/09/17/173140917.db2.gz ZMMPBZMELZHMIT-GOEBONIOSA-N 1 0 245.366 3.156 1 0 BGAFRO C[N@@H+]1Cc2ccccc2[C@@]12CCc1ccccc12 ZINC000027637130 173200923 /nfs/dbraw/zinc/20/09/23/173200923.db2.gz IUQGSPLBQZMWMI-KRWDZBQOSA-N 1 0 235.330 3.322 1 0 BGAFRO C[N@@H+]1Cc2ccccc2[C@]12CCc1ccccc12 ZINC000027637136 173202343 /nfs/dbraw/zinc/20/23/43/173202343.db2.gz IUQGSPLBQZMWMI-QGZVFWFLSA-N 1 0 235.330 3.322 1 0 BGAFRO CC[NH2+][C@@H]1C(c2ccccc2)=C[C@H]2CC[C@@H]1C2 ZINC000027649497 170149665 /nfs/dbraw/zinc/14/96/65/170149665.db2.gz KAGFQWDGGDLRJU-BJJXKVORSA-N 1 0 227.351 3.478 1 0 BGAFRO CC[NH2+][C@@H]1C(c2ccccc2)=C[C@@H]2CC[C@H]1C2 ZINC000027649501 170149767 /nfs/dbraw/zinc/14/97/67/170149767.db2.gz KAGFQWDGGDLRJU-INWMFGNUSA-N 1 0 227.351 3.478 1 0 BGAFRO C[NH+](C)[C@@H]1C(c2ccccc2)=C[C@@H]2CC[C@H]1C2 ZINC000027656892 172521688 /nfs/dbraw/zinc/52/16/88/172521688.db2.gz COWDKPMELZNFIV-INWMFGNUSA-N 1 0 227.351 3.430 1 0 BGAFRO [NH3+]CCC1c2ccccc2Cc2ccccc21 ZINC000027723689 181371658 /nfs/dbraw/zinc/37/16/58/181371658.db2.gz OWPHKTVZEZNCMB-UHFFFAOYSA-N 1 0 223.319 3.072 1 0 in-vivo BGAFRO [NH3+]CCCC1c2ccccc2Cc2ccccc21 ZINC000027729193 181374315 /nfs/dbraw/zinc/37/43/15/181374315.db2.gz AUTKMGMMFJXIDV-UHFFFAOYSA-N 1 0 237.346 3.462 1 0 in-vivo BGAFRO CCC[N@@H+]1CC[C@@]2(c3ccc(O)cc3)CC[C@@H]1C2 ZINC000027852068 169207722 /nfs/dbraw/zinc/20/77/22/169207722.db2.gz NEHTUDBJCBLDNI-ZBFHGGJFSA-N 1 0 245.366 3.298 1 0 BGAFRO CCC[N@@H+]1CCC[C@@H]2c3ccccc3OC[C@H]21 ZINC000027855545 169198448 /nfs/dbraw/zinc/19/84/48/169198448.db2.gz QZAIELPUDDKTFH-TZMCWYRMSA-N 1 0 231.339 3.037 1 0 BGAFRO C[n+]1ccc(CCc2cccc3ccccc32)cc1 ZINC000027881797 188283830 /nfs/dbraw/zinc/28/38/30/188283830.db2.gz NNTLYJARCZQNBI-UHFFFAOYSA-N 1 0 248.349 3.450 1 0 BGAFRO C[N@@H+]1[C@@H]2Cc3ccccc3[C@@]1(C)c1ccccc12 ZINC000027885736 173205125 /nfs/dbraw/zinc/20/51/25/173205125.db2.gz VRDVKRKIXRRDOQ-SJORKVTESA-N 1 0 235.330 3.493 1 0 BGAFRO C[C@]12[NH2+][C@H](Cc3ccc(F)cc31)c1ccccc12 ZINC000027892660 177485802 /nfs/dbraw/zinc/48/58/02/177485802.db2.gz AQCDEBMTYPJJSD-HZPDHXFCSA-N 1 0 239.293 3.290 1 0 BGAFRO C[N@H+]1[C@H]2c3ccccc3[C@@H]1Cc1ccccc12 ZINC000027893253 173207975 /nfs/dbraw/zinc/20/79/75/173207975.db2.gz PFFGUTFSPWUIOT-JKSUJKDBSA-N 1 0 221.303 3.319 1 0 BGAFRO C[NH+]1CCC(Sc2c[nH]c3ccccc23)CC1 ZINC000027893266 173000135 /nfs/dbraw/zinc/00/01/35/173000135.db2.gz GFEGJRWQLJEXHJ-UHFFFAOYSA-N 1 0 246.379 3.354 1 0 BGAFRO [NH3+]C[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1c1cccc(Cl)c1 ZINC000028000505 181469395 /nfs/dbraw/zinc/46/93/95/181469395.db2.gz IRNIZNAXVXVLJU-MWQHPAIMSA-N 1 0 235.758 3.428 1 0 BGAFRO COc1cccc2c(CC[N@H+](C)C(C)C)c[nH]c21 ZINC000028002739 175298822 /nfs/dbraw/zinc/29/88/22/175298822.db2.gz DWWGBJXFXZBWRV-UHFFFAOYSA-N 1 0 246.354 3.059 1 0 BGAFRO CC(C)[N@H+](C)CCc1c[nH]c2cc3ooc3cc12 ZINC000028002752 188283910 /nfs/dbraw/zinc/28/39/10/188283910.db2.gz NRYSWBZDKFKXLZ-UHFFFAOYSA-N 1 0 246.310 3.390 1 0 BGAFRO C[NH2+]CCc1cn2c3c1cc(F)cc3CC[C@@H]2C ZINC000028005216 173360618 /nfs/dbraw/zinc/36/06/18/173360618.db2.gz SRHCSDYGKWADRG-JTQLQIEISA-N 1 0 246.329 3.050 1 0 BGAFRO C[NH2+]CCc1cn2c3c1cc(F)cc3CC[C@H]2C ZINC000028005221 173360253 /nfs/dbraw/zinc/36/02/53/173360253.db2.gz SRHCSDYGKWADRG-SNVBAGLBSA-N 1 0 246.329 3.050 1 0 BGAFRO CCCC[C@H]1[C@@H](O)CCC[C@@]12CCCC[N@@H+]2C ZINC000028009942 169015126 /nfs/dbraw/zinc/01/51/26/169015126.db2.gz JQAAYMWQZFOCNY-KKUMJFAQSA-N 1 0 239.403 3.192 1 0 BGAFRO CCCC[C@H]1[C@H](O)CCC[C@@]12CCCC[N@@H+]2C ZINC000028009945 169014949 /nfs/dbraw/zinc/01/49/49/169014949.db2.gz JQAAYMWQZFOCNY-ZNMIVQPWSA-N 1 0 239.403 3.192 1 0 BGAFRO CCCC[C@@H]1C(=O)CCC[C@@]12CCCC[NH2+]2 ZINC000028010152 168975705 /nfs/dbraw/zinc/97/57/05/168975705.db2.gz QSDZSNVEJVVROA-OCCSQVGLSA-N 1 0 223.360 3.058 1 0 BGAFRO COc1ccc([C@@H]2C3CCC(CC3)[C@H]2C[NH3+])cc1 ZINC000028011863 175181703 /nfs/dbraw/zinc/18/17/03/175181703.db2.gz UHORERNNJNTEOU-TUHYSUIHSA-N 1 0 245.366 3.174 1 0 BGAFRO COc1ccc([C@H]2C3CCC(CC3)[C@H]2C[NH3+])cc1 ZINC000028011868 188283823 /nfs/dbraw/zinc/28/38/23/188283823.db2.gz UHORERNNJNTEOU-DCNYZXSGSA-N 1 0 245.366 3.174 1 0 BGAFRO C[N@@H+]1CCc2cccc(-c3ccccc3)c2C1 ZINC000028021594 173172545 /nfs/dbraw/zinc/17/25/45/173172545.db2.gz XBKQADUXVZAYDY-UHFFFAOYSA-N 1 0 223.319 3.342 1 0 in-vivo BGAFRO CCC[NH+](CCC)[C@@H]1C[C@@H]1c1ccc(O)cc1 ZINC000028092597 169151449 /nfs/dbraw/zinc/15/14/49/169151449.db2.gz KYYDOJVIXFOGOC-HUUCEWRRSA-N 1 0 233.355 3.370 1 0 BGAFRO CCC[NH+](CCC)[C@@H]1C[C@H]1c1ccc(O)cc1 ZINC000028092607 169151352 /nfs/dbraw/zinc/15/13/52/169151352.db2.gz KYYDOJVIXFOGOC-LSDHHAIUSA-N 1 0 233.355 3.370 1 0 BGAFRO CCC[NH+](CCC)[C@H]1C[C@H]1c1ccc(O)cc1 ZINC000028092613 169152949 /nfs/dbraw/zinc/15/29/49/169152949.db2.gz KYYDOJVIXFOGOC-GJZGRUSLSA-N 1 0 233.355 3.370 1 0 BGAFRO C[N@@H+]1CCC[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000028098842 173037479 /nfs/dbraw/zinc/03/74/79/173037479.db2.gz QCHZYELFCCVECG-LLVKDONJSA-N 1 0 229.245 3.472 1 0 BGAFRO C[N@@H+]1CCC[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000028098850 173058150 /nfs/dbraw/zinc/05/81/50/173058150.db2.gz QCHZYELFCCVECG-NSHDSACASA-N 1 0 229.245 3.472 1 0 BGAFRO C[C@@H]1C[NH2+]CCc2cc(Cl)c(Cl)cc21 ZINC000028132105 176328706 /nfs/dbraw/zinc/32/87/06/176328706.db2.gz KTCVEIAEKPSBCJ-SSDOTTSWSA-N 1 0 230.138 3.243 1 0 BGAFRO C[C@H]1C[NH2+]CCc2cc(Cl)c(Cl)cc21 ZINC000028132112 177284630 /nfs/dbraw/zinc/28/46/30/177284630.db2.gz KTCVEIAEKPSBCJ-ZETCQYMHSA-N 1 0 230.138 3.243 1 0 BGAFRO CC[N@@H+]1CCc2ccsc2[C@@H]1C(C)C ZINC000028246094 170025787 /nfs/dbraw/zinc/02/57/87/170025787.db2.gz HDKWPALIOLJGEH-NSHDSACASA-N 1 0 209.358 3.323 1 0 BGAFRO CC[N@@H+]1CCc2ccsc2[C@H]1C(C)C ZINC000028246101 170025645 /nfs/dbraw/zinc/02/56/45/170025645.db2.gz HDKWPALIOLJGEH-LLVKDONJSA-N 1 0 209.358 3.323 1 0 BGAFRO Clc1ccc([C@H]2C[C@H]3CCCC[C@@H]2[NH2+]3)cn1 ZINC000028372489 180585543 /nfs/dbraw/zinc/58/55/43/180585543.db2.gz PSZQXCJRVPDKIE-UTUOFQBUSA-N 1 0 236.746 3.123 1 0 BGAFRO Cc1c2cccc(Cl)c2nc2[n+]1CCCCC2 ZINC000028455865 183316925 /nfs/dbraw/zinc/31/69/25/183316925.db2.gz MUILZOVEBZOSKO-UHFFFAOYSA-N 1 0 246.741 3.084 1 0 BGAFRO Cc1c2c(Cl)cccc2nc2[n+]1CCCCC2 ZINC000028457190 183317551 /nfs/dbraw/zinc/31/75/51/183317551.db2.gz KJIWSJOEJZNLAR-UHFFFAOYSA-N 1 0 246.741 3.084 1 0 BGAFRO Cc1c2ccc(Cl)cc2nc2[n+]1CCCCC2 ZINC000028459007 183317226 /nfs/dbraw/zinc/31/72/26/183317226.db2.gz NRSBDJTYDOITNU-UHFFFAOYSA-N 1 0 246.741 3.084 1 0 BGAFRO Cc1c2cc(Cl)ccc2nc2[n+]1CCCCC2 ZINC000028459010 183317268 /nfs/dbraw/zinc/31/72/68/183317268.db2.gz VHAAMEUGSIJIGI-UHFFFAOYSA-N 1 0 246.741 3.084 1 0 BGAFRO C[N@@H+]1CCC[C@@H]1c1cc2ccccc2o1 ZINC000028465979 173037400 /nfs/dbraw/zinc/03/74/00/173037400.db2.gz UFURGWJSEGJTTD-LLVKDONJSA-N 1 0 201.269 3.200 1 0 BGAFRO C[N@@H+]1CCC[C@H]1c1cc2ccccc2o1 ZINC000028465984 173058303 /nfs/dbraw/zinc/05/83/03/173058303.db2.gz UFURGWJSEGJTTD-NSHDSACASA-N 1 0 201.269 3.200 1 0 BGAFRO CC(C)c1ccc2c(c1)C[C@@H]1C[NH2+]C[C@H]2C1 ZINC000028476032 167624490 /nfs/dbraw/zinc/62/44/90/167624490.db2.gz WOACWYIUZSUINZ-SMDDNHRTSA-N 1 0 215.340 3.059 1 0 BGAFRO C[N@H+]1[C@@H]2CC[C@H]1CC=C2Cc1ccccc1 ZINC000028528873 173205612 /nfs/dbraw/zinc/20/56/12/173205612.db2.gz LOGBVZNBJWXCIB-HUUCEWRRSA-N 1 0 213.324 3.022 1 0 BGAFRO C[N@@H+]1[C@H]2CC[C@@H]1[C@H](Cc1ccccc1)CC2 ZINC000028528874 173205159 /nfs/dbraw/zinc/20/51/59/173205159.db2.gz QVIWWIYJPCZLQR-RRFJBIMHSA-N 1 0 215.340 3.102 1 0 BGAFRO [NH2+]=C(NCc1ccccc1)c1cc2ccccc2[nH]1 ZINC000028564126 181198416 /nfs/dbraw/zinc/19/84/16/181198416.db2.gz IOWXKORRYSMBEL-UHFFFAOYSA-N 1 0 249.317 3.283 1 0 BGAFRO C[N@H+]1[C@H]2C=C(c3c[nH]c4ccccc34)C[C@@H]1CC2 ZINC000028564764 173207282 /nfs/dbraw/zinc/20/72/82/173207282.db2.gz ZOMRBJBMKLVVRD-OLZOCXBDSA-N 1 0 238.334 3.418 1 0 BGAFRO C[C@@H](O)CCCCC[C@@H]1CC[C@H]2CC[C@H](C)[N@H+]12 ZINC000028756247 177195813 /nfs/dbraw/zinc/19/58/13/177195813.db2.gz MZVMQPFTTQKLEJ-GBJTYRQASA-N 1 0 239.403 3.333 1 0 BGAFRO Cc1cccc2c1[C@H]1Cc3ccccc3[C@]2(C)[NH2+]1 ZINC000028756911 179225147 /nfs/dbraw/zinc/22/51/47/179225147.db2.gz KZWLYMGILKJVKV-WBVHZDCISA-N 1 0 235.330 3.459 1 0 BGAFRO c1ccc2c(c1)[C@H]1Cc3ccccc3C[C@@H]2[NH2+]1 ZINC000028757067 183449341 /nfs/dbraw/zinc/44/93/41/183449341.db2.gz BFJSCUGEISXMBA-IYBDPMFKSA-N 1 0 221.303 3.171 1 0 BGAFRO CCC[N@@H+]1[C@H](C)C[C@H]2c3c(O)cccc3CC[C@H]21 ZINC000028757862 169211749 /nfs/dbraw/zinc/21/17/49/169211749.db2.gz UZURACXTLVIQPF-MRVWCRGKSA-N 1 0 245.366 3.295 1 0 BGAFRO CCC[N@H+]1[C@@H]2CCc3cccc(O)c3[C@@H]2C[C@@H]1C ZINC000028757863 169211400 /nfs/dbraw/zinc/21/14/00/169211400.db2.gz UZURACXTLVIQPF-IACUBPJLSA-N 1 0 245.366 3.295 1 0 BGAFRO Cc1cccc2c1C[C@H]1[NH2+][C@]2(C)c2ccccc21 ZINC000028758107 179218253 /nfs/dbraw/zinc/21/82/53/179218253.db2.gz GSRJLVZSPVWLFY-IAGOWNOFSA-N 1 0 235.330 3.459 1 0 BGAFRO NC(=[NH2+])c1ccc2[nH]c(-c3ccccc3)cc2c1 ZINC000028764904 181195535 /nfs/dbraw/zinc/19/55/35/181195535.db2.gz SMRYKYHBQOCNFW-UHFFFAOYSA-N 1 0 235.290 3.119 1 0 BGAFRO C[NH+](C)CCc1cccc(-c2ccccc2)c1 ZINC000028821762 172477476 /nfs/dbraw/zinc/47/74/76/172477476.db2.gz ZMTHYJFLTGNPHJ-UHFFFAOYSA-N 1 0 225.335 3.458 1 0 in-vivo BGAFRO CCCC[C@H]1CN(c2ccccc2)CC[C@H]1[NH3+] ZINC000028821790 535072059 /nfs/dbraw/zinc/07/20/59/535072059.db2.gz YRWPYATYRUCVQO-DZGCQCFKSA-N 1 0 232.371 3.030 1 0 in-vivo BGAFRO CCCC[C@@H]1CN(c2ccccc2)CC[C@H]1[NH3+] ZINC000028821791 132334421 /nfs/dbraw/zinc/33/44/21/132334421.db2.gz YRWPYATYRUCVQO-UKRRQHHQSA-N 1 0 232.371 3.030 1 0 BGAFRO C[NH+]1CCC2(CC1)C1CC3CC(C1)CC2C3 ZINC000028901005 173001203 /nfs/dbraw/zinc/00/12/03/173001203.db2.gz SSXSBDUECZIHEC-UHFFFAOYSA-N 1 0 219.372 3.155 1 0 BGAFRO C[C@@H]1CCC[N@@H+]1CCc1cc2ccccc2[nH]1 ZINC000029130733 176108859 /nfs/dbraw/zinc/10/88/59/176108859.db2.gz WBMVFDFFHCFFBG-GFCCVEGCSA-N 1 0 228.339 3.195 1 0 BGAFRO C[C@H]1CCC[N@@H+]1CCc1cc2ccccc2[nH]1 ZINC000029130740 177109167 /nfs/dbraw/zinc/10/91/67/177109167.db2.gz WBMVFDFFHCFFBG-LBPRGKRZSA-N 1 0 228.339 3.195 1 0 BGAFRO [NH3+][C@H]1C2C[C@H]3C[C@@H](C2)CC1(Cc1ccccc1)C3 ZINC000029135219 181637088 /nfs/dbraw/zinc/63/70/88/181637088.db2.gz PUOAXAQCVOTVQP-YKDOHLLJSA-N 1 0 241.378 3.383 1 0 BGAFRO C[n+]1ccc(-c2ccc(C(F)(F)F)cc2)cc1 ZINC000029135419 177500898 /nfs/dbraw/zinc/50/08/98/177500898.db2.gz IBNGUXUBSKJHBI-UHFFFAOYSA-N 1 0 238.232 3.197 1 0 BGAFRO CCC[N@@H+]1CCC[C@@H](c2ccccc2OC)C1 ZINC000029235136 169194706 /nfs/dbraw/zinc/19/47/06/169194706.db2.gz UGSUUBPXDJGUAQ-CYBMUJFWSA-N 1 0 233.355 3.285 1 0 BGAFRO CCC[N@@H+]1CCC[C@H](c2ccccc2OC)C1 ZINC000029235143 169198497 /nfs/dbraw/zinc/19/84/97/169198497.db2.gz UGSUUBPXDJGUAQ-ZDUSSCGKSA-N 1 0 233.355 3.285 1 0 BGAFRO CCC[N@@H+]1CCCC[C@@H](c2cccc(O)c2)C1 ZINC000029247275 169191306 /nfs/dbraw/zinc/19/13/06/169191306.db2.gz JSJAVEGAZSFDJW-CQSZACIVSA-N 1 0 233.355 3.372 1 0 BGAFRO CCC[N@@H+]1CCCC[C@H](c2cccc(O)c2)C1 ZINC000029247280 169191901 /nfs/dbraw/zinc/19/19/01/169191901.db2.gz JSJAVEGAZSFDJW-AWEZNQCLSA-N 1 0 233.355 3.372 1 0 BGAFRO C[N@@H+]1CCC[C@@]2(c3ccccc3)CC[C@@H]1C2 ZINC000029309010 173038852 /nfs/dbraw/zinc/03/88/52/173038852.db2.gz WFBUWXFIWMCECC-HUUCEWRRSA-N 1 0 215.340 3.203 1 0 BGAFRO C[NH+](C)C/C=C(/c1ccccc1)c1cccnc1 ZINC000029316100 172398392 /nfs/dbraw/zinc/39/83/92/172398392.db2.gz JQUWEEDFHZIBHG-YBEGLDIGSA-N 1 0 238.334 3.075 1 0 BGAFRO C[NH+](C)[C@@H]1CCCC[C@@H]1Cc1ccccc1 ZINC000029323456 172521808 /nfs/dbraw/zinc/52/18/08/172521808.db2.gz MGEXESJZGKIMMK-HUUCEWRRSA-N 1 0 217.356 3.350 1 0 BGAFRO C1CC1C(NC1=[NH+][C@@H]2CCCC[C@H]2C1)C1CC1 ZINC000029344872 188283868 /nfs/dbraw/zinc/28/38/68/188283868.db2.gz SDDHXPSVHYYHPD-QWHCGFSZSA-N 1 0 232.371 3.126 1 0 BGAFRO C1CC1C(NC1=[NH+][C@H]2CCCC[C@@H]2C1)C1CC1 ZINC000029344877 188283836 /nfs/dbraw/zinc/28/38/36/188283836.db2.gz SDDHXPSVHYYHPD-OLZOCXBDSA-N 1 0 232.371 3.126 1 0 BGAFRO C1CC1C(NC1=[NH+][C@@H]2CCCC[C@@H]2C1)C1CC1 ZINC000029344883 188109922 /nfs/dbraw/zinc/10/99/22/188109922.db2.gz SDDHXPSVHYYHPD-CHWSQXEVSA-N 1 0 232.371 3.126 1 0 BGAFRO C[C@@H]([NH3+])Cc1c[nH]c2ccc3ccccc3c12 ZINC000029346197 175806598 /nfs/dbraw/zinc/80/65/98/175806598.db2.gz DARASKZDQXPLRX-SNVBAGLBSA-N 1 0 224.307 3.211 1 0 BGAFRO Cc1[nH+]c2c(/C=C/c3ccccc3)cccn2c1N ZINC000029409072 180059936 /nfs/dbraw/zinc/05/99/36/180059936.db2.gz IRUQZZZROURFAO-MDZDMXLPSA-N 1 0 249.317 3.395 1 0 BGAFRO Cc1[nH+]c2c(/C=C\c3ccccc3)cccn2c1N ZINC000029412554 180059325 /nfs/dbraw/zinc/05/93/25/180059325.db2.gz IRUQZZZROURFAO-KTKRTIGZSA-N 1 0 249.317 3.395 1 0 BGAFRO Cc1ccc2[nH]cc(C[C@H]3CCC[N@H+]3C)c2c1 ZINC000029463057 178937469 /nfs/dbraw/zinc/93/74/69/178937469.db2.gz DLVUMTZHLNUJRV-CYBMUJFWSA-N 1 0 228.339 3.113 1 0 BGAFRO [NH3+][C@H]1C[C@H]2C[C@@H]1c1ccc(C(F)(F)F)cc12 ZINC000029472458 181660385 /nfs/dbraw/zinc/66/03/85/181660385.db2.gz YVQIQERXVFKDDA-PFZYVWIYSA-N 1 0 227.229 3.007 1 0 BGAFRO C[C@@H]1C[N@H+](C)[C@@H]2CCC[C@@]1(c1cccc(O)c1)C2 ZINC000029477165 176277928 /nfs/dbraw/zinc/27/79/28/176277928.db2.gz PQXPFPOEHHHJSJ-XNRPHZJLSA-N 1 0 245.366 3.154 1 0 BGAFRO C[C@H]1C[N@H+](C)[C@@H]2CCC[C@@]1(c1cccc(O)c1)C2 ZINC000029477169 177238316 /nfs/dbraw/zinc/23/83/16/177238316.db2.gz PQXPFPOEHHHJSJ-JGGQBBKZSA-N 1 0 245.366 3.154 1 0 BGAFRO C[C@H]1[C@H]2Cc3ccccc3[C@]1(C)C[C@H](C)[N@H+]2C ZINC000029478442 177352501 /nfs/dbraw/zinc/35/25/01/177352501.db2.gz RWJVTTDOGFCAJS-YXAMBPQSSA-N 1 0 229.367 3.229 1 0 BGAFRO CCOc1ccc(CC[C@H]2CCC[NH2+]C2)cc1 ZINC000029550616 170543450 /nfs/dbraw/zinc/54/34/50/170543450.db2.gz CDJQMNOYTRSCTC-CQSZACIVSA-N 1 0 233.355 3.018 1 0 BGAFRO [NH3+]CCC(c1cccc(F)c1)c1cccc(F)c1 ZINC000029564143 181370122 /nfs/dbraw/zinc/37/01/22/181370122.db2.gz RYGVSIREAYKXBQ-UHFFFAOYSA-N 1 0 247.288 3.446 1 0 investigational BGAFRO Cc1cc(N)[nH+]c(CCCc2ccccc2)c1 ZINC000029565141 178109964 /nfs/dbraw/zinc/10/99/64/178109964.db2.gz AYSDOKDTTQGSIU-UHFFFAOYSA-N 1 0 226.323 3.148 1 0 BGAFRO C[NH2+][C@]12CC=CC[C@@H]1CSc1ccccc12 ZINC000029569866 173470537 /nfs/dbraw/zinc/47/05/37/173470537.db2.gz RWUGKZBKPGNVKR-BXUZGUMPSA-N 1 0 231.364 3.173 1 0 BGAFRO C[C@H]1C[C@@H]2CC=CC[C@@]2([NH3+])c2ccccc21 ZINC000029570167 177352877 /nfs/dbraw/zinc/35/28/77/177352877.db2.gz YNGOOJPAPKPVGN-HUBLWGQQSA-N 1 0 213.324 3.314 1 0 BGAFRO c1ccc2c(c1)C[C@@H]1C[NH2+][C@H]2c2ccccc21 ZINC000031596845 183449120 /nfs/dbraw/zinc/44/91/20/183449120.db2.gz WJBGPJTZOSLZQG-MLGOLLRUSA-N 1 0 221.303 3.019 1 0 BGAFRO NC(=[NH2+])Nc1ccc(Sc2ccccc2)cc1 ZINC000033505313 181190735 /nfs/dbraw/zinc/19/07/35/181190735.db2.gz LASAIDDIJWLKJR-UHFFFAOYSA-N 1 0 243.335 3.143 1 0 BGAFRO Oc1cccc([C@@H]2CCC[N@@H+]3CCCC[C@H]23)c1 ZINC000034133356 183293957 /nfs/dbraw/zinc/29/39/57/183293957.db2.gz RUTLNJGVITWMQE-LSDHHAIUSA-N 1 0 231.339 3.124 1 0 in-vivo BGAFRO Oc1cccc([C@H]2CCC[N@@H+]3CCCC[C@H]23)c1 ZINC000034133358 183294397 /nfs/dbraw/zinc/29/43/97/183294397.db2.gz RUTLNJGVITWMQE-HUUCEWRRSA-N 1 0 231.339 3.124 1 0 in-vivo BGAFRO C[C@@H]1CCN2CCc3c4ccccc4[nH]c3[C@@H]2C1 ZINC000034316477 176183798 /nfs/dbraw/zinc/18/37/98/176183798.db2.gz RAGBGCLEOLTWAD-ABAIWWIYSA-N 1 0 240.350 3.497 1 0 BGAFRO CC1=CC[C@H]([C@@H](C)CC[NH+]2CCOCC2)CC1 ZINC000034586837 168121572 /nfs/dbraw/zinc/12/15/72/168121572.db2.gz AUHZNHJBKOZUMT-GJZGRUSLSA-N 1 0 237.387 3.091 1 0 BGAFRO CC1=CC[C@H]([C@H](C)CC[NH+]2CCOCC2)CC1 ZINC000034586838 168121921 /nfs/dbraw/zinc/12/19/21/168121921.db2.gz AUHZNHJBKOZUMT-CABCVRRESA-N 1 0 237.387 3.091 1 0 BGAFRO C[N@@H+]1CCc2ccc3c4c2[C@H]1C[C@H]1C=CC=C(C3)[C@H]41 ZINC000036248154 173171953 /nfs/dbraw/zinc/17/19/53/173171953.db2.gz QVBLTVPWLCQXFO-BMFZPTHFSA-N 1 0 249.357 3.371 1 0 BGAFRO C[N@@H+]1CCc2ccc3c4c2[C@H]1C[C@@H]1C=CC=C(C3)[C@H]41 ZINC000036248156 173171806 /nfs/dbraw/zinc/17/18/06/173171806.db2.gz QVBLTVPWLCQXFO-IMJJTQAJSA-N 1 0 249.357 3.371 1 0 BGAFRO Cc1cc2c(cc1Cl)[C@H](C)[C@@H]1C[NH2+]C[C@H]21 ZINC000036270538 178288833 /nfs/dbraw/zinc/28/88/33/178288833.db2.gz LARRGEXQHAFKNV-KPXOXKRLSA-N 1 0 221.731 3.069 1 0 BGAFRO Cc1cc2c(cc1Cl)[C@H]1C[NH2+]C[C@H]1[C@H]2C ZINC000036270550 178288350 /nfs/dbraw/zinc/28/83/50/178288350.db2.gz LKSWCKLOGNAERN-KPXOXKRLSA-N 1 0 221.731 3.069 1 0 BGAFRO Cc1cc2c(cc1Cl)[C@@H](C)[C@@H]1C[NH2+]C[C@H]21 ZINC000036270555 178289368 /nfs/dbraw/zinc/28/93/68/178289368.db2.gz LARRGEXQHAFKNV-JFUSQASVSA-N 1 0 221.731 3.069 1 0 BGAFRO Cc1cc2c(cc1Cl)[C@H]1C[NH2+]C[C@H]1[C@@H]2C ZINC000036270563 178288724 /nfs/dbraw/zinc/28/87/24/178288724.db2.gz LKSWCKLOGNAERN-JFUSQASVSA-N 1 0 221.731 3.069 1 0 BGAFRO CCCC[n+]1c(C)ccc2ccccc21 ZINC000037630478 188287563 /nfs/dbraw/zinc/28/75/63/188287563.db2.gz MHRGKSOICMHZCF-UHFFFAOYSA-N 1 0 200.305 3.236 1 0 BGAFRO CC1(C)Cc2cc(Cl)cc(Cl)c2C[N+]1=O ZINC000038392801 187262661 /nfs/dbraw/zinc/26/26/61/187262661.db2.gz UCOILOQSCAMTST-UHFFFAOYSA-N 1 0 244.121 3.257 1 0 BGAFRO c1csc([C@@H](NC2=[NH+]CCCC2)C2CC2)c1 ZINC000039200599 183521462 /nfs/dbraw/zinc/52/14/62/183521462.db2.gz VHNMPXXNYLJDCV-ZDUSSCGKSA-N 1 0 234.368 3.371 1 0 BGAFRO CCc1cccc2c3c([nH]c21)CC[C@@H]([NH+](C)C)C3 ZINC000039214021 171869501 /nfs/dbraw/zinc/86/95/01/171869501.db2.gz PDANCANCBIZWCX-GFCCVEGCSA-N 1 0 242.366 3.149 1 0 BGAFRO CCC[N@@H+]1CC[C@H]2C[C@@H](C1)c1ccccc12 ZINC000039221695 169208340 /nfs/dbraw/zinc/20/83/40/169208340.db2.gz QIKLPQPZTPCUNY-STQMWFEESA-N 1 0 215.340 3.373 1 0 BGAFRO COc1cccc([C@]23CC[C@H](C2)[N@H+](C)CCC3)c1 ZINC000039306870 175297625 /nfs/dbraw/zinc/29/76/25/175297625.db2.gz NEKUICGVWOZZFZ-GDBMZVCRSA-N 1 0 245.366 3.211 1 0 BGAFRO C[C@H]1[C@@H]2Cc3ccccc3[C@@]1(C)C[C@H](C)[N@H+]2C ZINC000040373672 177388273 /nfs/dbraw/zinc/38/82/73/177388273.db2.gz RWJVTTDOGFCAJS-APYUEPQZSA-N 1 0 229.367 3.229 1 0 BGAFRO CC(C)(C)[C@H]([NH3+])Cc1cc(F)c(F)cc1F ZINC000040379098 187601142 /nfs/dbraw/zinc/60/11/42/187601142.db2.gz KXGJVQJEBXDTOU-LLVKDONJSA-N 1 0 231.261 3.020 1 0 BGAFRO C[C@@H]1c2ccccc2O[C@@H]1C[NH+]1CCCCC1 ZINC000040753320 176506376 /nfs/dbraw/zinc/50/63/76/176506376.db2.gz MMYNKGGNYCLPKO-IUODEOHRSA-N 1 0 231.339 3.037 1 0 BGAFRO C[C@H]1c2ccccc2O[C@@H]1C[NH+]1CCCCC1 ZINC000040753323 177438712 /nfs/dbraw/zinc/43/87/12/177438712.db2.gz MMYNKGGNYCLPKO-SWLSCSKDSA-N 1 0 231.339 3.037 1 0 BGAFRO C[N@@H+]1CC[C@@H]2c3c4ccccc4[nH]c3CC[C@@H]2C1 ZINC000040818544 173136002 /nfs/dbraw/zinc/13/60/02/173136002.db2.gz DYADXWCUDMKIIG-NEPJUHHUSA-N 1 0 240.350 3.149 1 0 BGAFRO C[C@@H]1[C@H]2C[NH2+]C[C@@]12c1ccc(Cl)c(Cl)c1 ZINC000040829359 176503730 /nfs/dbraw/zinc/50/37/30/176503730.db2.gz AYVHIUIIRXDSCH-GMEUVTARSA-N 1 0 242.149 3.100 1 0 BGAFRO C[NH2+][C@@H]1C[C@H](Oc2ccccc2)c2ccccc21 ZINC000040833724 173439974 /nfs/dbraw/zinc/43/99/74/173439974.db2.gz WNSBUBHOLORHPN-CVEARBPZSA-N 1 0 239.318 3.471 1 0 BGAFRO CCOc1ccc2cc(C[C@@H](C)[NH3+])ccc2c1 ZINC000040835338 170569972 /nfs/dbraw/zinc/56/99/72/170569972.db2.gz RIBPBDJODPIITD-LLVKDONJSA-N 1 0 229.323 3.128 1 0 in-vivo BGAFRO CCC[C@]1(c2ccc3[nH]ccc3c2)CC[NH2+]C1 ZINC000040866676 169559584 /nfs/dbraw/zinc/55/95/84/169559584.db2.gz PNEAEOHMGHCGPC-HNNXBMFYSA-N 1 0 228.339 3.199 1 0 BGAFRO C[C@@H]1CC[C@@H]2[C@@H]1[C@H]1[C@@H](CC[C@]2(C)[NH3+])C1(C)C ZINC000040897847 176218812 /nfs/dbraw/zinc/21/88/12/176218812.db2.gz LBMJBUMOPKGEDQ-RWXDJMAFSA-N 1 0 221.388 3.432 1 0 BGAFRO c1csc(C[NH2+]C23C[C@H]4CC2C[C@@H](C3)C4)c1 ZINC000040979654 183518711 /nfs/dbraw/zinc/51/87/11/183518711.db2.gz NDQGLSWMMRANBN-KCXRBIIJSA-N 1 0 233.380 3.416 1 0 BGAFRO [NH3+]C12C[C@@H]3C[C@H](C1)CC(C1CCCCC1)(C3)O2 ZINC000040980620 181336910 /nfs/dbraw/zinc/33/69/10/181336910.db2.gz AOLXEMDNMKBYSB-AVJIGQEQSA-N 1 0 235.371 3.201 1 0 BGAFRO NC(=[NH2+])c1ccc(-c2cc3ccccc3[nH]2)cc1 ZINC000042965902 181194138 /nfs/dbraw/zinc/19/41/38/181194138.db2.gz VHONNXFZCAICNI-UHFFFAOYSA-N 1 0 235.290 3.119 1 0 BGAFRO C[N@@H+]1CCc2c3ccccc3n3c2[C@@H]1CCC=C3 ZINC000043073701 173170880 /nfs/dbraw/zinc/17/08/80/173170880.db2.gz GLNSGTPDENYBSK-HNNXBMFYSA-N 1 0 238.334 3.435 1 0 BGAFRO C[C@H]([NH2+]C1CCC1)C(=O)c1cccc(Cl)c1 ZINC000045245576 176828885 /nfs/dbraw/zinc/82/88/85/176828885.db2.gz HKOVZQZDXNHYOJ-VIFPVBQESA-N 1 0 237.730 3.053 1 0 in-vitro BGAFRO CCCC[C@H]1[NH2+]CCc2cc(O)c(Cl)cc21 ZINC000045262026 169014899 /nfs/dbraw/zinc/01/48/99/169014899.db2.gz UCHLMHDIBLECGN-GFCCVEGCSA-N 1 0 239.746 3.423 1 0 BGAFRO CC(C)[C@@H]1Cc2[nH+]c3ccccc3c(N)c2C1 ZINC000045321689 187269544 /nfs/dbraw/zinc/26/95/44/187269544.db2.gz CDFLZOARMJGEQE-JTQLQIEISA-N 1 0 226.323 3.188 1 0 BGAFRO Cc1cccc(C(=O)[C@@H](C)[NH2+]C2CCCC2)c1 ZINC000045348726 187269434 /nfs/dbraw/zinc/26/94/34/187269434.db2.gz VLLKJTHFWNJPCE-GFCCVEGCSA-N 1 0 231.339 3.098 1 0 in-vivo BGAFRO Cc1cccc(C(=O)[C@H](C)[NH2+]C2CCCC2)c1 ZINC000045348729 187269669 /nfs/dbraw/zinc/26/96/69/187269669.db2.gz VLLKJTHFWNJPCE-LBPRGKRZSA-N 1 0 231.339 3.098 1 0 in-vivo BGAFRO C[NH2+]CCC1c2ccccc2Cc2ccccc21 ZINC000045350063 173342892 /nfs/dbraw/zinc/34/28/92/173342892.db2.gz PVWQFOKNAQZORV-UHFFFAOYSA-N 1 0 237.346 3.332 1 0 in-vivo BGAFRO Cc1cc(NC(C)C)nc(NC2CCCCC2)[nH+]1 ZINC000045351152 178153195 /nfs/dbraw/zinc/15/31/95/178153195.db2.gz MYHXPJJPNMYNJN-UHFFFAOYSA-N 1 0 248.374 3.350 1 0 BGAFRO Cc1cc(NC2CCCCC2)nc(NC(C)C)[nH+]1 ZINC000045351198 178155423 /nfs/dbraw/zinc/15/54/23/178155423.db2.gz JMAFWQVDGZHOCB-UHFFFAOYSA-N 1 0 248.374 3.350 1 0 BGAFRO C[N@@H+]1CCC=C(c2ccc(Cl)cc2)C1 ZINC000045372744 188297407 /nfs/dbraw/zinc/29/74/07/188297407.db2.gz VWTALPGQALRNAL-UHFFFAOYSA-N 1 0 207.704 3.059 1 0 BGAFRO CC[NH2+][C@@H](C)Cc1ccc(SCC)cc1 ZINC000048999593 170139844 /nfs/dbraw/zinc/13/98/44/170139844.db2.gz UKMQZNZTCNFILP-NSHDSACASA-N 1 0 223.385 3.339 1 0 in-vivo BGAFRO CC[NH2+][C@H](C)Cc1ccc(SCC)cc1 ZINC000048999595 170158077 /nfs/dbraw/zinc/15/80/77/170158077.db2.gz UKMQZNZTCNFILP-LLVKDONJSA-N 1 0 223.385 3.339 1 0 in-vivo BGAFRO CCc1ccc(CCCC[NH+](C)C)cc1 ZINC000049036531 171790921 /nfs/dbraw/zinc/79/09/21/171790921.db2.gz CLQOYHWDHWDLPD-UHFFFAOYSA-N 1 0 205.345 3.133 1 0 BGAFRO CC[NH2+][C@@H](CC)Cc1ccc(SC)cc1 ZINC000049112325 170144105 /nfs/dbraw/zinc/14/41/05/170144105.db2.gz DVPCSQHSLVMBEG-LBPRGKRZSA-N 1 0 223.385 3.339 1 0 in-vivo BGAFRO CC[NH2+][C@H](CC)Cc1ccc(SC)cc1 ZINC000049112326 170161194 /nfs/dbraw/zinc/16/11/94/170161194.db2.gz DVPCSQHSLVMBEG-GFCCVEGCSA-N 1 0 223.385 3.339 1 0 in-vivo BGAFRO C[C@@H]1CCC[N@@H+]1CCc1ccc2ncccc2c1 ZINC000049793000 176108492 /nfs/dbraw/zinc/10/84/92/176108492.db2.gz HUQYUKHHFHNJRR-CYBMUJFWSA-N 1 0 240.350 3.262 1 0 in-vivo BGAFRO CCCC[n+]1ccc2c(c1)[nH]c1ccccc12 ZINC000049802566 188125839 /nfs/dbraw/zinc/12/58/39/188125839.db2.gz UTRCGHTYRPCZEL-UHFFFAOYSA-O 1 0 225.315 3.409 1 0 BGAFRO C[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C[NH3+] ZINC000058468696 176047907 /nfs/dbraw/zinc/04/79/07/176047907.db2.gz JSVCWJJGZXDXLC-RRMSZZPISA-N 1 0 249.357 3.488 1 0 BGAFRO c1cc(N2CCCCC2)cc2c1[C@@H]1C[C@H]2[NH2+]CC1 ZINC000061942441 183369591 /nfs/dbraw/zinc/36/95/91/183369591.db2.gz XJEXKGPXFPGEGG-BLLLJJGKSA-N 1 0 242.366 3.199 1 0 BGAFRO c1cc(N2CCCCC2)cc2c1[C@H]1C[C@@H]2[NH2+]CC1 ZINC000061942444 183368954 /nfs/dbraw/zinc/36/89/54/183368954.db2.gz XJEXKGPXFPGEGG-WBMJQRKESA-N 1 0 242.366 3.199 1 0 BGAFRO C[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C[NH3+] ZINC000064220765 177061060 /nfs/dbraw/zinc/06/10/60/177061060.db2.gz JSVCWJJGZXDXLC-BASVNZDBSA-N 1 0 249.357 3.488 1 0 BGAFRO C[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C[NH3+] ZINC000064220766 176047989 /nfs/dbraw/zinc/04/79/89/176047989.db2.gz JSVCWJJGZXDXLC-GUUKOKDOSA-N 1 0 249.357 3.488 1 0 BGAFRO C[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C[NH3+] ZINC000064220767 177060959 /nfs/dbraw/zinc/06/09/59/177060959.db2.gz JSVCWJJGZXDXLC-WNRVHTHHSA-N 1 0 249.357 3.488 1 0 BGAFRO CCCCn1c(N)[nH+]cc1-c1ccc(F)cc1 ZINC000066112064 169032630 /nfs/dbraw/zinc/03/26/30/169032630.db2.gz ZBCXRPSGNOSIHV-UHFFFAOYSA-N 1 0 233.290 3.072 1 0 BGAFRO [NH3+]CCCCCCc1c[nH]c2ccc(F)cc12 ZINC000066251771 181375462 /nfs/dbraw/zinc/37/54/62/181375462.db2.gz HOAAGGYRWKCCMG-UHFFFAOYSA-N 1 0 234.318 3.369 1 0 BGAFRO Cc1[nH+]cc2c3ccccc3n(C)c2c1C ZINC000071319227 180177276 /nfs/dbraw/zinc/17/72/76/180177276.db2.gz HFNZHAHJPQMSNY-UHFFFAOYSA-N 1 0 210.280 3.343 1 0 BGAFRO Cc1ccccc1-c1nc(C[NH+]2CCCC2)co1 ZINC000072103168 179237923 /nfs/dbraw/zinc/23/79/23/179237923.db2.gz AELGDYHBIUYNMS-UHFFFAOYSA-N 1 0 242.322 3.246 1 0 BGAFRO COc1cccc([C@@]23C[N@H+](C)C[C@@H]2CCCC3)c1 ZINC000072113094 175297481 /nfs/dbraw/zinc/29/74/81/175297481.db2.gz NBIXVIPZQQXWBM-GOEBONIOSA-N 1 0 245.366 3.069 1 0 BGAFRO C[N@@H+]1C[C@H]2Cc3ccccc3[C@@H]1c1ccccc12 ZINC000072114798 173199052 /nfs/dbraw/zinc/19/90/52/173199052.db2.gz CAPLZWSPLRNADS-CXAGYDPISA-N 1 0 235.330 3.361 1 0 BGAFRO CC1CC[NH+](CCc2cc3ccccc3[nH]2)CC1 ZINC000072116319 168183051 /nfs/dbraw/zinc/18/30/51/168183051.db2.gz IYTDJFCDFCKMGJ-UHFFFAOYSA-N 1 0 242.366 3.442 1 0 BGAFRO C[NH2+]CCc1c2ccccc2[nH]c1C(C)(C)C ZINC000072123424 173359030 /nfs/dbraw/zinc/35/90/30/173359030.db2.gz CRGQVOYFGZSYOU-UHFFFAOYSA-N 1 0 230.355 3.227 1 0 BGAFRO C[C@@H]1CCCC[N@@H+]1Cc1coc(-c2ccco2)n1 ZINC000072141492 176074072 /nfs/dbraw/zinc/07/40/72/176074072.db2.gz FSJLNGHTOUEVSD-LLVKDONJSA-N 1 0 246.310 3.309 1 0 BGAFRO C[C@H]1CCCC[N@@H+]1Cc1coc(-c2ccco2)n1 ZINC000072141493 177076099 /nfs/dbraw/zinc/07/60/99/177076099.db2.gz FSJLNGHTOUEVSD-NSHDSACASA-N 1 0 246.310 3.309 1 0 BGAFRO CC(C)COc1ccc(Cl)cc1[C@H]1C[C@@H]1[NH3+] ZINC000072170797 188307187 /nfs/dbraw/zinc/30/71/87/188307187.db2.gz BVYLMDQBOJJSTN-PWSUYJOCSA-N 1 0 239.746 3.189 1 0 BGAFRO CCCCc1ccc(-c2nc(C[NH3+])co2)cc1 ZINC000072180665 169019393 /nfs/dbraw/zinc/01/93/93/169019393.db2.gz ASJIIPYDBZRJHU-UHFFFAOYSA-N 1 0 230.311 3.143 1 0 BGAFRO Cc1ccc(-c2nc(C[N@@H+](C)C(C)C)co2)cc1 ZINC000072183342 178334730 /nfs/dbraw/zinc/33/47/30/178334730.db2.gz VAOSLQMJTXUPCH-UHFFFAOYSA-N 1 0 244.338 3.490 1 0 BGAFRO CC(C)[C@@H](C)[NH2+]Cc1coc(-c2ccccc2)n1 ZINC000072185186 167383225 /nfs/dbraw/zinc/38/32/25/167383225.db2.gz OBYISVDKOJBQQO-GFCCVEGCSA-N 1 0 244.338 3.476 1 0 BGAFRO Cc1ccc(OCC(C)C)c([C@H]2C[C@@H]2C[NH3+])c1 ZINC000084617128 178810294 /nfs/dbraw/zinc/81/02/94/178810294.db2.gz KGNOWXSKMMZSHS-OLZOCXBDSA-N 1 0 233.355 3.092 1 0 BGAFRO CC(C)(C)c1ccc(OC/C(F)=C\C[NH3+])cc1 ZINC000084652668 187971766 /nfs/dbraw/zinc/97/17/66/187971766.db2.gz FCYOQNRECMAIAJ-XYOKQWHBSA-N 1 0 237.318 3.175 1 0 BGAFRO C[NH2+]CCc1cn(CC=C(C)C)c2ccccc12 ZINC000084670470 173360186 /nfs/dbraw/zinc/36/01/86/173360186.db2.gz VYMYQAKCUJVVFU-UHFFFAOYSA-N 1 0 242.366 3.369 1 0 BGAFRO CC=C=CC[NH2+]C[C@H](C)c1ccccc1 ZINC000084741215 168191473 /nfs/dbraw/zinc/19/14/73/168191473.db2.gz GQQLARNLJDXQSI-LDLAIORQSA-N 1 0 201.313 3.111 1 0 BGAFRO CC=C=CC[NH2+]C[C@@H](C)c1ccccc1 ZINC000084758134 168191666 /nfs/dbraw/zinc/19/16/66/168191666.db2.gz GQQLARNLJDXQSI-UHPMRNIESA-N 1 0 201.313 3.111 1 0 BGAFRO CC1(C)O[C@@]2(C3CCCCC3)CC[C@@H]1[C@H]([NH3+])C2 ZINC000085543352 290778470 /nfs/dbraw/zinc/77/84/70/290778470.db2.gz CVIUKNANURGHTD-NFAWXSAZSA-N 1 0 237.387 3.242 1 0 biogenic,in-vitro BGAFRO C[N@H+]1Cc2cc(F)ccc2[C@H](c2ccccc2)C1 ZINC000095559508 173199670 /nfs/dbraw/zinc/19/96/70/173199670.db2.gz LULUPYXXDWTNNO-INIZCTEOSA-N 1 0 241.309 3.403 1 0 BGAFRO C[N@H+]1Cc2cc(F)ccc2[C@@H](c2ccccc2)C1 ZINC000095559509 173198959 /nfs/dbraw/zinc/19/89/59/173198959.db2.gz LULUPYXXDWTNNO-MRXNPFEDSA-N 1 0 241.309 3.403 1 0 BGAFRO CC[NH2+]C12C[C@H]3CC(C[C@H](C3)C1)C2(C)C ZINC000095560191 170108733 /nfs/dbraw/zinc/10/87/33/170108733.db2.gz TXYBZYXQJDJFQC-KCXRBIIJSA-N 1 0 207.361 3.201 1 0 BGAFRO CC(C)[C@H]1C2C[C@H]3C[C@@H](C2)CC1([NH+](C)C)C3 ZINC000095560716 188500162 /nfs/dbraw/zinc/50/01/62/188500162.db2.gz XTXGMPJBMMXLQQ-HKGGGCDWSA-N 1 0 221.388 3.399 1 0 BGAFRO [NH3+]C12C[C@H]3CC(C[C@H](C3)C1)C21CCCCC1 ZINC000095560722 181337139 /nfs/dbraw/zinc/33/71/39/181337139.db2.gz KZSATBXDAFGSHG-DOOHLRMFSA-N 1 0 219.372 3.474 1 0 BGAFRO CCC[NH+]1CCC(c2n[nH]c3ccccc32)CC1 ZINC000095563821 169191389 /nfs/dbraw/zinc/19/13/89/169191389.db2.gz FNZNOBSAZSOSGF-UHFFFAOYSA-N 1 0 243.354 3.152 1 0 BGAFRO C[N@H+]1C[C@H]2C=C(c3ccc(Cl)nc3)C[C@H](C2)C1 ZINC000095572852 173188873 /nfs/dbraw/zinc/18/88/73/173188873.db2.gz XOEJXZGEXAMGIL-MNOVXSKESA-N 1 0 248.757 3.090 1 0 BGAFRO C[N@H+]1C[C@H]2C=C(c3cnccc3Cl)C[C@H](C2)C1 ZINC000095577110 173188554 /nfs/dbraw/zinc/18/85/54/173188554.db2.gz BHIGQRNBSBBYCZ-MNOVXSKESA-N 1 0 248.757 3.090 1 0 BGAFRO Cc1ccc([C@@H]2CC=CC[NH2+]C2)cc1Cl ZINC000095583816 178869755 /nfs/dbraw/zinc/86/97/55/178869755.db2.gz YSGVIJFMBOEZJZ-GFCCVEGCSA-N 1 0 221.731 3.282 1 0 BGAFRO Cc1ccc([C@H]2CC=CC[NH2+]C2)cc1Cl ZINC000095583817 178917221 /nfs/dbraw/zinc/91/72/21/178917221.db2.gz YSGVIJFMBOEZJZ-LBPRGKRZSA-N 1 0 221.731 3.282 1 0 BGAFRO Fc1ccc([C@@H]2CC=CC[NH2+]C2)cc1Cl ZINC000095584520 180981942 /nfs/dbraw/zinc/98/19/42/180981942.db2.gz PTKQUPHPZRJQRH-SNVBAGLBSA-N 1 0 225.694 3.112 1 0 BGAFRO Cc1cc([C@@H]2CC=CC[NH2+]C2)ccc1Cl ZINC000095584929 178240023 /nfs/dbraw/zinc/24/00/23/178240023.db2.gz KRNOLRHDBBTXOP-GFCCVEGCSA-N 1 0 221.731 3.282 1 0 BGAFRO Cc1cc([C@H]2CC=CC[NH2+]C2)ccc1Cl ZINC000095584930 178263819 /nfs/dbraw/zinc/26/38/19/178263819.db2.gz KRNOLRHDBBTXOP-LBPRGKRZSA-N 1 0 221.731 3.282 1 0 BGAFRO c1c2ccccc2oc1[C@@H]1CC=CC[NH2+]C1 ZINC000095585488 188320183 /nfs/dbraw/zinc/32/01/83/188320183.db2.gz IHFKHNCURWJDHC-GFCCVEGCSA-N 1 0 213.280 3.066 1 0 BGAFRO c1c2ccccc2oc1[C@H]1CC=CC[NH2+]C1 ZINC000095585489 187800736 /nfs/dbraw/zinc/80/07/36/187800736.db2.gz IHFKHNCURWJDHC-LBPRGKRZSA-N 1 0 213.280 3.066 1 0 BGAFRO c1ccc2cc([C@@H]3CC=CC[NH2+]C3)ccc2c1 ZINC000095585745 187287736 /nfs/dbraw/zinc/28/77/36/187287736.db2.gz APQGMQHBIOJWDO-MRXNPFEDSA-N 1 0 223.319 3.473 1 0 BGAFRO CCCC/C=C/C=C/C=C/[C@@H]1CC[C@@H](O)[C@H](C)[NH2+]1 ZINC000095589653 188147160 /nfs/dbraw/zinc/14/71/60/188147160.db2.gz LSCWHIBYDGDOLC-CCORAGHZSA-N 1 0 249.398 3.347 1 0 BGAFRO C[C@@H]1CCC[C@H]2CC[NH2+][C@H](C2)c2cccnc2C1 ZINC000095911932 290780126 /nfs/dbraw/zinc/78/01/26/290780126.db2.gz XXFUPXULZIGGDJ-DVOMOZLQSA-N 1 0 244.382 3.485 1 0 biogenic,in-vitro BGAFRO C[C@H]1C[C@H]2C[C@](c3cccc(O)c3)(CC[N@@H+]2C)C1 ZINC000096910730 177387462 /nfs/dbraw/zinc/38/74/62/177387462.db2.gz HHPPZOGBCDGYKB-NOLJZWGESA-N 1 0 245.366 3.154 1 0 BGAFRO C[C@H]1CC[C@@]2(c3cccc(O)c3)CC[N@H+](C)[C@@H]1C2 ZINC000096911437 177196104 /nfs/dbraw/zinc/19/61/04/177196104.db2.gz GYMNUWBSTONAJV-APHBMKBZSA-N 1 0 245.366 3.154 1 0 BGAFRO CC1=[NH+][C@@H](c2ccccc2)[C@@H](c2ccccc2)N1 ZINC000096916545 168137612 /nfs/dbraw/zinc/13/76/12/168137612.db2.gz LZURKQJEUOBPEP-IYBDPMFKSA-N 1 0 236.318 3.491 1 0 BGAFRO CC1=C(CC2=[NH+]C[C@@H](C)N2)CCc2ccccc21 ZINC000100688731 168086289 /nfs/dbraw/zinc/08/62/89/168086289.db2.gz YPXLBVJTQGGGAM-LLVKDONJSA-N 1 0 240.350 3.187 1 0 BGAFRO CC1=C(CC2=[NH+]C[C@H](C)N2)CCc2ccccc21 ZINC000100688734 168086886 /nfs/dbraw/zinc/08/68/86/168086886.db2.gz YPXLBVJTQGGGAM-NSHDSACASA-N 1 0 240.350 3.187 1 0 BGAFRO CC1=C(CC2=[NH+]CCN2C)CCc2ccccc21 ZINC000100688763 168086780 /nfs/dbraw/zinc/08/67/80/168086780.db2.gz IEVRECQMJRVENE-UHFFFAOYSA-N 1 0 240.350 3.140 1 0 BGAFRO C=C(c1ccc[nH]1)[N@H+](C)Cc1ccccc1 ZINC000100936948 581091746 /nfs/dbraw/zinc/09/17/46/581091746.db2.gz UBPBOEOYYZRWQS-UHFFFAOYSA-N 1 0 212.296 3.117 1 0 in-vivo BGAFRO Clc1ccc(O[C@@H]2C[C@H]3CC[C@@H](C2)[NH2+]3)cc1 ZINC000101387136 180584963 /nfs/dbraw/zinc/58/49/63/180584963.db2.gz NUQHQIXAXZDZPW-PTEHBNRSSA-N 1 0 237.730 3.002 1 0 BGAFRO CCN1c2ccccc2C(C2=NCCCC2)C1=O ZINC000101655422 172146139 /nfs/dbraw/zinc/14/61/39/172146139.db2.gz OYIKBEGJVACNMN-UHFFFAOYSA-N 1 0 242.322 3.340 1 0 BGAFRO CO[C@H]1[N+](=O)C(=CCc2ccccc2)CC1(C)C ZINC000103076568 174907097 /nfs/dbraw/zinc/90/70/97/174907097.db2.gz SMDIYMPYWLCZDA-ATWMFIQVSA-N 1 0 245.322 3.054 1 0 BGAFRO CC(C)[NH2+]Cc1ccc2c(c1)OC(C)(C)C=C2 ZINC000103176116 167118792 /nfs/dbraw/zinc/11/87/92/167118792.db2.gz DCRMMLNTHSNCGX-UHFFFAOYSA-N 1 0 231.339 3.369 1 0 BGAFRO CC(C)[NH2+]Cc1cccc2c1C=CC(C)(C)O2 ZINC000103176123 167119781 /nfs/dbraw/zinc/11/97/81/167119781.db2.gz DKEWHZLWLPQDAO-UHFFFAOYSA-N 1 0 231.339 3.369 1 0 BGAFRO C[C@@H]1C(=O)C[C@@H](C(C)(C)C)[NH2+][C@@H]1C(C)(C)C ZINC000103220270 176043839 /nfs/dbraw/zinc/04/38/39/176043839.db2.gz SXWHWRLSIYZHJH-USWWRNFRSA-N 1 0 225.376 3.014 1 0 BGAFRO CC(C)[NH2+]CCc1ccc2c(c1)C=CC(C)(C)O2 ZINC000103221096 167108756 /nfs/dbraw/zinc/10/87/56/167108756.db2.gz OAFGWJWCRYBDPG-UHFFFAOYSA-N 1 0 245.366 3.411 1 0 BGAFRO CC(=O)c1ccc(/C=C/[C@@H]2CCCC[NH2+]2)cc1 ZINC000103258992 187978036 /nfs/dbraw/zinc/97/80/36/187978036.db2.gz CLGDEYFJDOYUDZ-VSGCLNPGSA-N 1 0 229.323 3.045 1 0 BGAFRO c1ccc([C@@]23CC[NH2+][C@@H](Cc4ccccc42)C3)cc1 ZINC000118529685 183430453 /nfs/dbraw/zinc/43/04/53/183430453.db2.gz JAMDMZHMCDWTDF-WMZOPIPTSA-N 1 0 249.357 3.281 1 0 BGAFRO Cc1[nH+]c(NC2CCCCC2)c(C)c(C)c1O ZINC000143709880 180015582 /nfs/dbraw/zinc/01/55/82/180015582.db2.gz LUYLQKJTNSCIJP-UHFFFAOYSA-N 1 0 234.343 3.457 1 0 BGAFRO Cc1[nH+]c(NCc2ccccc2)c(C)c(C)c1O ZINC000143777968 180020147 /nfs/dbraw/zinc/02/01/47/180020147.db2.gz VXLUNNPCWNZJDU-UHFFFAOYSA-N 1 0 242.322 3.325 1 0 BGAFRO Cc1[nH+]c(Nc2ccccc2)c(C)c(C)c1O ZINC000143793464 188157217 /nfs/dbraw/zinc/15/72/17/188157217.db2.gz YQQRRYHGRZBULH-UHFFFAOYSA-N 1 0 228.295 3.456 1 0 BGAFRO C[N@@H+]1C[C@H]2CC(c3ccc(Cl)nc3)=C[C@H](C2)C1 ZINC000169294405 173188614 /nfs/dbraw/zinc/18/86/14/173188614.db2.gz XOEJXZGEXAMGIL-WDEREUQCSA-N 1 0 248.757 3.090 1 0 BGAFRO C[N@@H+]1C[C@H]2CC(c3cnccc3Cl)=C[C@H](C2)C1 ZINC000169294837 173187780 /nfs/dbraw/zinc/18/77/80/173187780.db2.gz BHIGQRNBSBBYCZ-WDEREUQCSA-N 1 0 248.757 3.090 1 0 BGAFRO C[N@@H+]1C[C@H]2CC(c3cncc(Cl)c3)=C[C@H](C2)C1 ZINC000169295123 173188337 /nfs/dbraw/zinc/18/83/37/173188337.db2.gz KISYGAAWAUCCJZ-WDEREUQCSA-N 1 0 248.757 3.090 1 0 BGAFRO C[C@@H]1C(=O)C[C@H](C(C)(C)C)[NH2+][C@@H]1C(C)(C)C ZINC000169306839 176043545 /nfs/dbraw/zinc/04/35/45/176043545.db2.gz SXWHWRLSIYZHJH-JLLWLGSASA-N 1 0 225.376 3.014 1 0 BGAFRO c1c(-c2ccccc2)sc2cccc[n+]12 ZINC000169318474 183378722 /nfs/dbraw/zinc/37/87/22/183378722.db2.gz XJARURNXCTVLFO-UHFFFAOYSA-N 1 0 212.297 3.154 1 0 BGAFRO c1csc(-c2c[n+]3ccccc3s2)c1 ZINC000169318500 183512829 /nfs/dbraw/zinc/51/28/29/183512829.db2.gz OVCQXPGYTZPSTK-UHFFFAOYSA-N 1 0 218.326 3.215 1 0 BGAFRO Cc1cc[n+]2cc(-c3ccccc3)sc2c1 ZINC000169318503 178308469 /nfs/dbraw/zinc/30/84/69/178308469.db2.gz OBBVJOUYFRMGKB-UHFFFAOYSA-N 1 0 226.324 3.462 1 0 BGAFRO COc1cccc2c1CC[C@@H]([NH+]1CCCCC1)C2 ZINC000169325786 175302541 /nfs/dbraw/zinc/30/25/41/175302541.db2.gz YZCPQIHRNLZAOD-CQSZACIVSA-N 1 0 245.366 3.038 1 0 BGAFRO COc1cccc2c1CC[C@H]([NH+]1CCCCC1)C2 ZINC000169325788 175302109 /nfs/dbraw/zinc/30/21/09/175302109.db2.gz YZCPQIHRNLZAOD-AWEZNQCLSA-N 1 0 245.366 3.038 1 0 BGAFRO O[C@@H]1CCC2=C(C[C@@H](CC[NH+]3CCCCC3)C2)C1 ZINC000169327453 183187137 /nfs/dbraw/zinc/18/71/37/183187137.db2.gz JETQOIJXQDJVMI-XJKSGUPXSA-N 1 0 249.398 3.114 1 0 BGAFRO O[C@H]1CCC2=C(C[C@@H](CC[NH+]3CCCCC3)C2)C1 ZINC000169327455 183230401 /nfs/dbraw/zinc/23/04/01/183230401.db2.gz JETQOIJXQDJVMI-BBRMVZONSA-N 1 0 249.398 3.114 1 0 BGAFRO O[C@@H]1CCC2=C(C[C@H](CC[NH+]3CCCCC3)C2)C1 ZINC000169327456 183187141 /nfs/dbraw/zinc/18/71/41/183187141.db2.gz JETQOIJXQDJVMI-CZUORRHYSA-N 1 0 249.398 3.114 1 0 BGAFRO O[C@H]1CCC2=C(C[C@H](CC[NH+]3CCCCC3)C2)C1 ZINC000169327458 183230540 /nfs/dbraw/zinc/23/05/40/183230540.db2.gz JETQOIJXQDJVMI-CJNGLKHVSA-N 1 0 249.398 3.114 1 0 BGAFRO CCCCC[NH2+][C@H]1CCc2c(O)cccc2C1 ZINC000169327996 168720852 /nfs/dbraw/zinc/72/08/52/168720852.db2.gz FFEITZIVTGGUIF-ZDUSSCGKSA-N 1 0 233.355 3.029 1 0 BGAFRO CCC[N@H+](C(C)C)[C@@H]1CCc2c(O)cccc2C1 ZINC000169328016 169048823 /nfs/dbraw/zinc/04/88/23/169048823.db2.gz WFWRFQPBSLHEOW-CQSZACIVSA-N 1 0 247.382 3.370 1 0 BGAFRO CCC[N@H+](C(C)C)[C@H]1CCc2c(O)cccc2C1 ZINC000169328018 169049243 /nfs/dbraw/zinc/04/92/43/169049243.db2.gz WFWRFQPBSLHEOW-AWEZNQCLSA-N 1 0 247.382 3.370 1 0 BGAFRO CCC[N@H+](CC)[C@@H]1CCc2c(cccc2OC)C1 ZINC000169329541 169132288 /nfs/dbraw/zinc/13/22/88/169132288.db2.gz XVKFPIXIPKXHDG-CQSZACIVSA-N 1 0 247.382 3.284 1 0 BGAFRO CCC[N@H+](CC)[C@H]1CCc2c(cccc2OC)C1 ZINC000169329543 169131882 /nfs/dbraw/zinc/13/18/82/169131882.db2.gz XVKFPIXIPKXHDG-AWEZNQCLSA-N 1 0 247.382 3.284 1 0 BGAFRO CC12CC34C[NH2+]CC35CC1(C)C(C)(C5)C2(C)C4 ZINC000169332592 168073873 /nfs/dbraw/zinc/07/38/73/168073873.db2.gz CUEQOJAKFDRYGZ-UHFFFAOYSA-N 1 0 231.383 3.202 1 0 BGAFRO CC[NH2+]C[C@@H]1CCc2ccc3ccccc3c2O1 ZINC000169333263 170121048 /nfs/dbraw/zinc/12/10/48/170121048.db2.gz CEZHTUJICQBKCV-AWEZNQCLSA-N 1 0 241.334 3.143 1 0 BGAFRO CC[NH2+]C[C@H]1CCc2ccc3ccccc3c2O1 ZINC000169333265 170123640 /nfs/dbraw/zinc/12/36/40/170123640.db2.gz CEZHTUJICQBKCV-CQSZACIVSA-N 1 0 241.334 3.143 1 0 BGAFRO [NH3+]C12C[C@@H]3CC(F)(C[C@H](C1)c1ccccc13)C2 ZINC000169337083 181336052 /nfs/dbraw/zinc/33/60/52/181336052.db2.gz JTJHHYKAFPPPFM-MPLXBHQASA-N 1 0 231.314 3.251 1 0 BGAFRO CC(C)Nc1nc2ccccc2c(NC(C)C)n1 ZINC000169337308 167150318 /nfs/dbraw/zinc/15/03/18/167150318.db2.gz QZKKOAUDAAQXQR-UHFFFAOYSA-N 1 0 244.342 3.270 1 0 BGAFRO CC(C)Nc1nc(NC2CC2)nc2ccccc21 ZINC000169337310 167150462 /nfs/dbraw/zinc/15/04/62/167150462.db2.gz QVASBLVHCZSGLO-UHFFFAOYSA-N 1 0 242.326 3.024 1 0 BGAFRO CC(C)Nc1nc2ccccc2c(NC2CC2)n1 ZINC000169337315 167150654 /nfs/dbraw/zinc/15/06/54/167150654.db2.gz JGOKGRZNELDKNH-UHFFFAOYSA-N 1 0 242.326 3.024 1 0 BGAFRO C[N@@H+]1C[C@H]2c3ccccc3[C@@H]1[C@@H]1CCC[C@@H]12 ZINC000169369354 173200383 /nfs/dbraw/zinc/20/03/83/173200383.db2.gz SYUCGKZXQQTLMH-PMOUVXMZSA-N 1 0 213.324 3.187 1 0 BGAFRO N#[N+][C@@H](C(=O)c1ccccc1)c1ccccc1 ZINC000006095543 342773535 /nfs/dbraw/zinc/77/35/35/342773535.db2.gz MIRLIJAGOLVCQI-CYBMUJFWSA-N 1 0 223.255 3.464 2 0 BGAFRO C[C@H](O)[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000078326944 368337237 /nfs/dbraw/zinc/33/72/37/368337237.db2.gz ODFURSVUPUXGCI-AWEZNQCLSA-N 1 0 241.334 3.027 2 0 BGAFRO C[C@@H](O)[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000078326946 368337537 /nfs/dbraw/zinc/33/75/37/368337537.db2.gz ODFURSVUPUXGCI-CQSZACIVSA-N 1 0 241.334 3.027 2 0 BGAFRO N#[N+]C1c2ccccc2C(=O)c2ccccc21 ZINC000086861115 181178424 /nfs/dbraw/zinc/17/84/24/181178424.db2.gz RVDLDUQAOSMGND-UHFFFAOYSA-N 1 0 221.239 3.173 2 0 BGAFRO [NH3+][C@]1(c2ccccc2)C=CC=C(C(F)(F)F)C1 ZINC000205427231 347443005 /nfs/dbraw/zinc/44/30/05/347443005.db2.gz RUBWFEVGEOUBAF-GFCCVEGCSA-N 1 0 239.240 3.289 2 0 BGAFRO [NH3+][C@@]1(c2ccccc2)C=CC=C(C(F)(F)F)C1 ZINC000205427243 347443146 /nfs/dbraw/zinc/44/31/46/347443146.db2.gz RUBWFEVGEOUBAF-LBPRGKRZSA-N 1 0 239.240 3.289 2 0 BGAFRO CC1=C(F)C[C@]([NH3+])(c2ccccc2)C=C1 ZINC000205427263 348515903 /nfs/dbraw/zinc/51/59/03/348515903.db2.gz JIEGYRAQJHDNJN-ZDUSSCGKSA-N 1 0 203.260 3.044 2 0 BGAFRO CC1=C(F)C[C@@]([NH3+])(c2ccccc2)C=C1 ZINC000205427277 347443100 /nfs/dbraw/zinc/44/31/00/347443100.db2.gz JIEGYRAQJHDNJN-CYBMUJFWSA-N 1 0 203.260 3.044 2 0 BGAFRO CC(C)[NH2+][C@@H](C)C(=O)c1ccc2ccccc2c1 ZINC000000276778 167130259 /nfs/dbraw/zinc/13/02/59/167130259.db2.gz RZEGAUHOOVLKOZ-LBPRGKRZSA-N 1 0 241.334 3.409 3 0 BGAFRO CC(C)[NH2+][C@H](C)C(=O)c1ccc2ccccc2c1 ZINC000000276780 167138487 /nfs/dbraw/zinc/13/84/87/167138487.db2.gz RZEGAUHOOVLKOZ-GFCCVEGCSA-N 1 0 241.334 3.409 3 0 BGAFRO COc1ccc2c(C)[nH+]n(C)c3cccc1c23 ZINC000005191983 175204514 /nfs/dbraw/zinc/20/45/14/175204514.db2.gz DXWZBFBWUGZCLO-UHFFFAOYSA-N 1 0 226.279 3.044 3 0 BGAFRO C[n+]1ccc(-c2ccccc2)c2ccccc21 ZINC000005377882 177500728 /nfs/dbraw/zinc/50/07/28/177500728.db2.gz HOSLRHJIHITMCJ-UHFFFAOYSA-N 1 0 220.295 3.331 3 0 BGAFRO CC[C@H](C)CCN1CC[NH+]=C1Nc1ccccc1 ZINC000036386646 171269615 /nfs/dbraw/zinc/26/96/15/171269615.db2.gz ANAVBPOPMGWMHX-ZDUSSCGKSA-N 1 0 245.370 3.206 3 0 BGAFRO CCC(CC)CN1CC[NH+]=C1Nc1ccccc1 ZINC000036386651 168352288 /nfs/dbraw/zinc/35/22/88/168352288.db2.gz GGQLDKLGKLTFML-UHFFFAOYSA-N 1 0 245.370 3.206 3 0 BGAFRO