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/nfs/dbraw/zinc/03/28/47/490032847.db2.gz YQHQZEKAMWQOGF-UHFFFAOYSA-N 1 2 190.290 3.135 20 0 AGADLO CCC(CC)CNc1c[nH+]cc(C)c1 125760965 490034650 /nfs/dbraw/zinc/03/46/50/490034650.db2.gz ACQQHKXGZHGPFY-UHFFFAOYSA-N 1 2 192.306 3.238 20 0 AGADLO CC(C)C(C)(C)CNc1cccc[nH+]1 218916111 490071023 /nfs/dbraw/zinc/07/10/23/490071023.db2.gz JQKAOVYUSUDCKU-UHFFFAOYSA-N 1 2 192.306 3.176 20 0 AGADLO CCCC[C@H](CC)Cn1cc[nH+]c1 82615257 491022324 /nfs/dbraw/zinc/02/23/24/491022324.db2.gz CGOMAWQSXBPJEU-NSHDSACASA-N 1 2 180.295 3.100 20 0 AGADLO CCCC[C@@H](CC)Cn1cc[nH+]c1 82615256 491022331 /nfs/dbraw/zinc/02/23/31/491022331.db2.gz CGOMAWQSXBPJEU-LLVKDONJSA-N 1 2 180.295 3.100 20 0 AGADLO CCCC[C@@H](C)Nc1ccc[nH+]c1C 85711820 491028100 /nfs/dbraw/zinc/02/81/00/491028100.db2.gz STANTCSZVGNSKG-SNVBAGLBSA-N 1 2 192.306 3.381 20 0 AGADLO Cc1ccc(NCCC(C)(C)C)c[nH+]1 83341851 491024054 /nfs/dbraw/zinc/02/40/54/491024054.db2.gz CXTBQTZSCRNYLR-UHFFFAOYSA-N 1 2 192.306 3.238 20 0 AGADLO CC[C@H](C)C[C@@H](C)Nc1cccc[nH+]1 83865175 491025471 /nfs/dbraw/zinc/02/54/71/491025471.db2.gz BCGGNYXLYRFKGI-WDEREUQCSA-N 1 2 192.306 3.318 20 0 AGADLO CC[C@H](C)C[C@H](C)Nc1cccc[nH+]1 83865177 491025497 /nfs/dbraw/zinc/02/54/97/491025497.db2.gz BCGGNYXLYRFKGI-QWRGUYRKSA-N 1 2 192.306 3.318 20 0 AGADLO CC[C@@H](C)C[C@@H](C)Nc1cccc[nH+]1 83865174 491025505 /nfs/dbraw/zinc/02/55/05/491025505.db2.gz BCGGNYXLYRFKGI-GHMZBOCLSA-N 1 2 192.306 3.318 20 0 AGADLO CC[C@@H](C)C[C@H](C)Nc1cccc[nH+]1 83865176 491025573 /nfs/dbraw/zinc/02/55/73/491025573.db2.gz BCGGNYXLYRFKGI-MNOVXSKESA-N 1 2 192.306 3.318 20 0 AGADLO Cc1[nH+]cccc1NCCC(C)(C)C 85726651 491028015 /nfs/dbraw/zinc/02/80/15/491028015.db2.gz RUFDHZMWFPAJCR-UHFFFAOYSA-N 1 2 192.306 3.238 20 0 AGADLO CCCC[C@H](C)Nc1ccc[nH+]c1C 85711823 491028087 /nfs/dbraw/zinc/02/80/87/491028087.db2.gz STANTCSZVGNSKG-JTQLQIEISA-N 1 2 192.306 3.381 20 0 AGADLO CC1(C)CCC[C@H]1Nc1cccc[nH+]1 86831435 491029358 /nfs/dbraw/zinc/02/93/58/491029358.db2.gz WNWHNGHUSCIRKT-SNVBAGLBSA-N 1 2 190.290 3.072 20 0 AGADLO CC1(C)CCC[C@@H]1Nc1cccc[nH+]1 86831434 491029430 /nfs/dbraw/zinc/02/94/30/491029430.db2.gz WNWHNGHUSCIRKT-JTQLQIEISA-N 1 2 190.290 3.072 20 0 AGADLO Cc1ccc(N[C@@H](C)C(C)C)c(C)[nH+]1 87151625 491029817 /nfs/dbraw/zinc/02/98/17/491029817.db2.gz YOJXMTKCSNYZOM-JTQLQIEISA-N 1 2 192.306 3.155 20 0 AGADLO Cc1ccc(NC2CCCC2)c(C)[nH+]1 87151667 491029837 /nfs/dbraw/zinc/02/98/37/491029837.db2.gz WGASXMCRRXQYIR-UHFFFAOYSA-N 1 2 190.290 3.053 20 0 AGADLO Cc1ccc(N[C@H](C)C(C)C)c(C)[nH+]1 87151627 491029882 /nfs/dbraw/zinc/02/98/82/491029882.db2.gz YOJXMTKCSNYZOM-SNVBAGLBSA-N 1 2 192.306 3.155 20 0 AGADLO CCC(CC)Nc1ccc(C)[nH+]c1C 87151499 491029919 /nfs/dbraw/zinc/02/99/19/491029919.db2.gz GRVCMMROPNNLHK-UHFFFAOYSA-N 1 2 192.306 3.299 20 0 AGADLO Cc1ccc(N[C@H](C)C(C)(C)C)c[nH+]1 134314723 491038679 /nfs/dbraw/zinc/03/86/79/491038679.db2.gz OMEKVEOGWBCOJO-SNVBAGLBSA-N 1 2 192.306 3.237 20 0 AGADLO CCCC[C@@H](C)Nc1c[nH+]cc(C)c1 134343096 491038671 /nfs/dbraw/zinc/03/86/71/491038671.db2.gz KYNVOBVVCSMNJX-LLVKDONJSA-N 1 2 192.306 3.381 20 0 AGADLO CCC[C@@H](CC)Nc1ccc(C)[nH+]c1 134314226 491038715 /nfs/dbraw/zinc/03/87/15/491038715.db2.gz HYHKQEDFUNDZPR-LLVKDONJSA-N 1 2 192.306 3.381 20 0 AGADLO CC[C@H](Nc1c[nH+]cc(C)c1)C(C)C 134339515 491038721 /nfs/dbraw/zinc/03/87/21/491038721.db2.gz RCVQFLSRZFOVSB-LBPRGKRZSA-N 1 2 192.306 3.237 20 0 AGADLO CCC[C@H](CC)Nc1ccc(C)[nH+]c1 134314252 491038731 /nfs/dbraw/zinc/03/87/31/491038731.db2.gz HYHKQEDFUNDZPR-NSHDSACASA-N 1 2 192.306 3.381 20 0 AGADLO CCCC[C@H](C)Nc1c[nH+]cc(C)c1 134343117 491038745 /nfs/dbraw/zinc/03/87/45/491038745.db2.gz KYNVOBVVCSMNJX-NSHDSACASA-N 1 2 192.306 3.381 20 0 AGADLO Cc1ccc(N[C@@H](C)C(C)(C)C)c[nH+]1 134314700 491038803 /nfs/dbraw/zinc/03/88/03/491038803.db2.gz OMEKVEOGWBCOJO-JTQLQIEISA-N 1 2 192.306 3.237 20 0 AGADLO CC[C@@H](Nc1c[nH+]cc(C)c1)C(C)C 134339538 491038821 /nfs/dbraw/zinc/03/88/21/491038821.db2.gz RCVQFLSRZFOVSB-GFCCVEGCSA-N 1 2 192.306 3.237 20 0 AGADLO CCC1(CNc2cccc[nH+]2)CCC1 227777703 491043941 /nfs/dbraw/zinc/04/39/41/491043941.db2.gz WTEZGTFBWZKXHP-UHFFFAOYSA-N 1 2 190.290 3.074 20 0 AGADLO CC1(C)CCC(Cn2cc[nH+]c2)CC1 306563256 491053259 /nfs/dbraw/zinc/05/32/59/491053259.db2.gz VKMOQTAPHRJWAK-UHFFFAOYSA-N 1 2 192.306 3.100 20 0 AGADLO CCCCNc1[nH+]ccc(C)c1Cl 306783193 491055859 /nfs/dbraw/zinc/05/58/59/491055859.db2.gz GEZVTPQQOAETGK-UHFFFAOYSA-N 1 2 198.697 3.255 20 0 AGADLO CC[C@@H]1CCC[C@@H]1Nc1cccc[nH+]1 307634323 491066059 /nfs/dbraw/zinc/06/60/59/491066059.db2.gz SMVPURGVCGWEGP-MNOVXSKESA-N 1 2 190.290 3.072 20 0 AGADLO CC[C@H]1CCC[C@H]1Nc1cccc[nH+]1 307634325 491066098 /nfs/dbraw/zinc/06/60/98/491066098.db2.gz SMVPURGVCGWEGP-WDEREUQCSA-N 1 2 190.290 3.072 20 0 AGADLO CC[C@@H]1CCC[C@H]1Nc1cccc[nH+]1 307634322 491066181 /nfs/dbraw/zinc/06/61/81/491066181.db2.gz SMVPURGVCGWEGP-GHMZBOCLSA-N 1 2 190.290 3.072 20 0 AGADLO CC[C@H]1CCC[C@@H]1Nc1cccc[nH+]1 307634324 491066218 /nfs/dbraw/zinc/06/62/18/491066218.db2.gz SMVPURGVCGWEGP-QWRGUYRKSA-N 1 2 190.290 3.072 20 0 AGADLO CC[N@H+](CCCC(C)C)CC(F)F 308218560 491085239 /nfs/dbraw/zinc/08/52/39/491085239.db2.gz KHNQNFQQMPPZTA-UHFFFAOYSA-N 1 2 193.281 3.010 20 0 AGADLO CC[N@@H+](CCCC(C)C)CC(F)F 308218560 491085240 /nfs/dbraw/zinc/08/52/40/491085240.db2.gz KHNQNFQQMPPZTA-UHFFFAOYSA-N 1 2 193.281 3.010 20 0 AGADLO Cc1[nH+]cccc1NCCCC(C)C 308514551 491109667 /nfs/dbraw/zinc/10/96/67/491109667.db2.gz MEBDIHHSPJQELT-UHFFFAOYSA-N 1 2 192.306 3.238 20 0 AGADLO C[C@H](CCC1CC1)Nc1cccc[nH+]1 308683261 491117350 /nfs/dbraw/zinc/11/73/50/491117350.db2.gz YKKKTLWDPCGYFW-SNVBAGLBSA-N 1 2 190.290 3.072 20 0 AGADLO C[C@@H](CCC1CC1)Nc1cccc[nH+]1 308683260 491117366 /nfs/dbraw/zinc/11/73/66/491117366.db2.gz YKKKTLWDPCGYFW-JTQLQIEISA-N 1 2 190.290 3.072 20 0 AGADLO CCCCCCOc1cc[nH+]cc1 199808583 697681228 /nfs/dbraw/zinc/68/12/28/697681228.db2.gz YKVVICUEHJHMDJ-UHFFFAOYSA-N 1 2 179.263 3.041 20 0 AGADLO CCCCC[NH2+]c1ccc(OC)cc1 20056128 343066848 /nfs/dbraw/zinc/06/68/48/343066848.db2.gz RSPVNWIKYNYIOG-UHFFFAOYSA-N 1 2 193.290 3.297 20 0 AGADLO CC(C)c1ccc(-c2[nH]cc[nH+]2)cc1 37974136 343182916 /nfs/dbraw/zinc/18/29/16/343182916.db2.gz IEBDNQFYGQXPOQ-UHFFFAOYSA-N 1 2 186.258 3.200 20 0 AGADLO Cc1cccc(CNc2cccc[nH+]2)c1 55358915 343336029 /nfs/dbraw/zinc/33/60/29/343336029.db2.gz ROABAWYDHIFMPQ-UHFFFAOYSA-N 1 2 198.269 3.002 20 0 AGADLO CCC(CC)CNc1c[nH+]ccc1C 70957792 343544472 /nfs/dbraw/zinc/54/44/72/343544472.db2.gz UOLCRWGRMPLQSW-UHFFFAOYSA-N 1 2 192.306 3.238 20 0 AGADLO C[C@@H](CNc1cccc[nH+]1)C(C)(C)C 96609811 343700200 /nfs/dbraw/zinc/70/02/00/343700200.db2.gz ODORYHOAEMYIRV-JTQLQIEISA-N 1 2 192.306 3.176 20 0 AGADLO CCCOc1ccc([NH2+]C(C)C)cc1 51785241 167020050 /nfs/dbraw/zinc/02/00/50/167020050.db2.gz FVTYOYTYCWBWRY-UHFFFAOYSA-N 1 2 193.290 3.296 20 0 AGADLO CCC[C@@H](C)CNc1ccc(C)[nH+]c1 83341849 167029830 /nfs/dbraw/zinc/02/98/30/167029830.db2.gz LTJNJYWXUWHTNB-SNVBAGLBSA-N 1 2 192.306 3.238 20 0 AGADLO CCC[C@@H](C)CNc1ccc[nH+]c1C 85711704 167030325 /nfs/dbraw/zinc/03/03/25/167030325.db2.gz PRVDYNDIXLJJBM-SNVBAGLBSA-N 1 2 192.306 3.238 20 0 AGADLO CCC[C@@H](CC)Nc1cccc[nH+]1 50164994 167042066 /nfs/dbraw/zinc/04/20/66/167042066.db2.gz DJMFNBQIWAQWSL-SNVBAGLBSA-N 1 2 178.279 3.072 20 0 AGADLO CCC[C@H](C)CNc1ccc(C)[nH+]c1 83341850 167067037 /nfs/dbraw/zinc/06/70/37/167067037.db2.gz LTJNJYWXUWHTNB-JTQLQIEISA-N 1 2 192.306 3.238 20 0 AGADLO CCC[C@H](C)CNc1ccc[nH+]c1C 85711708 167068645 /nfs/dbraw/zinc/06/86/45/167068645.db2.gz PRVDYNDIXLJJBM-JTQLQIEISA-N 1 2 192.306 3.238 20 0 AGADLO CCC[C@H](CC)Nc1cccc[nH+]1 50164996 167075816 /nfs/dbraw/zinc/07/58/16/167075816.db2.gz DJMFNBQIWAQWSL-JTQLQIEISA-N 1 2 178.279 3.072 20 0 AGADLO CCCn1c[nH+]c2cc(C)c(C)cc21 572717 167121317 /nfs/dbraw/zinc/12/13/17/167121317.db2.gz MKUXDSJGWAZBFR-UHFFFAOYSA-N 1 2 188.274 3.063 20 0 AGADLO CC[C@@H](C)[C@H](C)Nc1c[nH+]cc(C)c1 134342293 343940812 /nfs/dbraw/zinc/94/08/12/343940812.db2.gz RQQVRRPRBYBDNJ-MNOVXSKESA-N 1 2 192.306 3.237 20 0 AGADLO CC[N@H+](CC(C)C)c1ccccc1 41199982 167157401 /nfs/dbraw/zinc/15/74/01/167157401.db2.gz CQDKSRGYFDNABF-UHFFFAOYSA-N 1 2 177.291 3.169 20 0 AGADLO CC[N@@H+](CC(C)C)c1ccccc1 41199982 167157404 /nfs/dbraw/zinc/15/74/04/167157404.db2.gz CQDKSRGYFDNABF-UHFFFAOYSA-N 1 2 177.291 3.169 20 0 AGADLO CC[NH2+]c1c(C)cc(OC)c(C)c1C 71456363 167303923 /nfs/dbraw/zinc/30/39/23/167303923.db2.gz GKWJADYQGOEMNE-UHFFFAOYSA-N 1 2 193.290 3.052 20 0 AGADLO COc1cc(C)ccc1[NH2+]CC(C)C 37783191 168233047 /nfs/dbraw/zinc/23/30/47/168233047.db2.gz YZSQSWSDHIIMCF-UHFFFAOYSA-N 1 2 193.290 3.072 20 0 AGADLO COc1ccc(-c2cc[nH+]c(C)c2)cc1 147684401 168242810 /nfs/dbraw/zinc/24/28/10/168242810.db2.gz WREPVAUXOVTNGB-UHFFFAOYSA-N 1 2 199.253 3.066 20 0 AGADLO COc1ccc([NH2+]CC(C)C)c(C)c1 61565483 168255453 /nfs/dbraw/zinc/25/54/53/168255453.db2.gz HFZYXTJEUNLFKO-UHFFFAOYSA-N 1 2 193.290 3.072 20 0 AGADLO Cc1ccc(Nc2ccccc2)[nH+]c1 15781953 168828360 /nfs/dbraw/zinc/82/83/60/168828360.db2.gz IAPOAEZRYHLSAT-UHFFFAOYSA-N 1 2 184.242 3.134 20 0 in-vitro AGADLO Cc1ccccc1CNc1cccc[nH+]1 44287350 171152161 /nfs/dbraw/zinc/15/21/61/171152161.db2.gz XQILBSFEARCGAW-UHFFFAOYSA-N 1 2 198.269 3.002 20 0 AGADLO CCCCCCNc1cccc[nH+]1 34567779 171184975 /nfs/dbraw/zinc/18/49/75/171184975.db2.gz PXCZWOFPLIUTSB-UHFFFAOYSA-N 1 2 178.279 3.074 20 0 AGADLO C[C@@H](Cn1cc[nH+]c1)C1CCCCC1 307243178 345917722 /nfs/dbraw/zinc/91/77/22/345917722.db2.gz JXTSBDALLLJJFR-NSHDSACASA-N 1 2 192.306 3.100 20 0 AGADLO CC[NH+](CC)c1cc(C)ccc1C 1648230 342953966 /nfs/dbraw/zinc/95/39/66/342953966.db2.gz STOBVFLQDATSFJ-UHFFFAOYSA-N 1 2 177.291 3.150 20 0 AGADLO Cc1cc2[nH]c(C3CC3)[nH+]c2cc1C 31943790 343094504 /nfs/dbraw/zinc/09/45/04/343094504.db2.gz NRBOXHBKNSEVQG-UHFFFAOYSA-N 1 2 186.258 3.057 20 0 AGADLO CCC[N@@H+](c1ccccc1)C(C)C 34343477 343116986 /nfs/dbraw/zinc/11/69/86/343116986.db2.gz RRMNZXFCMBXBNO-UHFFFAOYSA-N 1 2 177.291 3.311 20 0 AGADLO CCC[N@H+](c1ccccc1)C(C)C 34343477 343116988 /nfs/dbraw/zinc/11/69/88/343116988.db2.gz RRMNZXFCMBXBNO-UHFFFAOYSA-N 1 2 177.291 3.311 20 0 AGADLO CC(C)(C)CCCNc1cccc[nH+]1 36456188 343145949 /nfs/dbraw/zinc/14/59/49/343145949.db2.gz RFEHQBQIDICONY-UHFFFAOYSA-N 1 2 192.306 3.320 20 0 AGADLO CC[N@@H+](c1ccccc1)C1CCCC1 38434625 343188643 /nfs/dbraw/zinc/18/86/43/343188643.db2.gz WADJRMVXIXJUOS-UHFFFAOYSA-N 1 2 189.302 3.456 20 0 AGADLO CC[N@H+](c1ccccc1)C1CCCC1 38434625 343188644 /nfs/dbraw/zinc/18/86/44/343188644.db2.gz WADJRMVXIXJUOS-UHFFFAOYSA-N 1 2 189.302 3.456 20 0 AGADLO CC[C@H](C)[C@@H](C)Nc1c[nH+]ccc1C 70958235 343544480 /nfs/dbraw/zinc/54/44/80/343544480.db2.gz XUNQTVVKJRIMRJ-GXSJLCMTSA-N 1 2 192.306 3.237 20 0 AGADLO Cc1cc[nH+]cc1N[C@H](C)CC(C)C 70958072 343544491 /nfs/dbraw/zinc/54/44/91/343544491.db2.gz DRWBMNOXIJUYKG-LLVKDONJSA-N 1 2 192.306 3.237 20 0 AGADLO Cc1cc[nH+]cc1N[C@@H](C)CC(C)C 70958068 343544543 /nfs/dbraw/zinc/54/45/43/343544543.db2.gz DRWBMNOXIJUYKG-NSHDSACASA-N 1 2 192.306 3.237 20 0 AGADLO CC[C@H](C)[C@H](C)Nc1c[nH+]ccc1C 70958240 343544551 /nfs/dbraw/zinc/54/45/51/343544551.db2.gz XUNQTVVKJRIMRJ-ONGXEEELSA-N 1 2 192.306 3.237 20 0 AGADLO Cc1cc[nH+]cc1NC1CCCCC1 70957266 343544556 /nfs/dbraw/zinc/54/45/56/343544556.db2.gz ALWCPZXKVJNKPE-UHFFFAOYSA-N 1 2 190.290 3.135 20 0 AGADLO CC[C@@H](Nc1c[nH+]ccc1C)C(C)C 70958392 343544843 /nfs/dbraw/zinc/54/48/43/343544843.db2.gz UTSVDSRQTUXBEJ-LLVKDONJSA-N 1 2 192.306 3.237 20 0 AGADLO CC[C@H](Nc1c[nH+]ccc1C)C(C)C 70958388 343544876 /nfs/dbraw/zinc/54/48/76/343544876.db2.gz UTSVDSRQTUXBEJ-NSHDSACASA-N 1 2 192.306 3.237 20 0 AGADLO CC(C)c1cn2cc(Cl)ccc2[nH+]1 71571137 343556331 /nfs/dbraw/zinc/55/63/31/343556331.db2.gz GDXXLZHCFYFYRC-UHFFFAOYSA-N 1 2 194.665 3.111 20 0 AGADLO CC1(CNc2cccc[nH+]2)CCCC1 82618965 343607968 /nfs/dbraw/zinc/60/79/68/343607968.db2.gz KOXPVQCLESJVQM-UHFFFAOYSA-N 1 2 190.290 3.074 20 0 AGADLO CCC(CC)CNc1ccc(C)[nH+]c1 83341852 343618675 /nfs/dbraw/zinc/61/86/75/343618675.db2.gz QRFSAMZLBNQPTN-UHFFFAOYSA-N 1 2 192.306 3.238 20 0 AGADLO Cc1ccc(NCc2ccccc2)c[nH+]1 83342941 343618858 /nfs/dbraw/zinc/61/88/58/343618858.db2.gz GLEXDYQXIRMFMF-UHFFFAOYSA-N 1 2 198.269 3.002 20 0 AGADLO Cc1ccc(NC2CCCCC2)c[nH+]1 96033317 343693234 /nfs/dbraw/zinc/69/32/34/343693234.db2.gz UINGUFSXRJIEIF-UHFFFAOYSA-N 1 2 190.290 3.135 20 0 AGADLO CC[C@H](C)[C@@H](C)Nc1ccc(C)[nH+]c1 96033361 343693882 /nfs/dbraw/zinc/69/38/82/343693882.db2.gz HDEGZCLNXUCJAT-GXSJLCMTSA-N 1 2 192.306 3.237 20 0 AGADLO Cc1ccc(N[C@@H](C)CC(C)C)c[nH+]1 96033343 343693914 /nfs/dbraw/zinc/69/39/14/343693914.db2.gz AAOGHJONISFQJO-NSHDSACASA-N 1 2 192.306 3.237 20 0 AGADLO CC[C@H](C)[C@H](C)Nc1ccc(C)[nH+]c1 96033363 343693925 /nfs/dbraw/zinc/69/39/25/343693925.db2.gz HDEGZCLNXUCJAT-ONGXEEELSA-N 1 2 192.306 3.237 20 0 AGADLO CC[C@H](Nc1ccc(C)[nH+]c1)C(C)C 96033365 343693941 /nfs/dbraw/zinc/69/39/41/343693941.db2.gz JYWBHQWJXBKMAY-LBPRGKRZSA-N 1 2 192.306 3.237 20 0 AGADLO CC[C@@H](Nc1ccc(C)[nH+]c1)C(C)C 96033366 343694034 /nfs/dbraw/zinc/69/40/34/343694034.db2.gz JYWBHQWJXBKMAY-GFCCVEGCSA-N 1 2 192.306 3.237 20 0 AGADLO Cc1ccc(N[C@H](C)CC(C)C)c[nH+]1 96033344 343694024 /nfs/dbraw/zinc/69/40/24/343694024.db2.gz AAOGHJONISFQJO-LLVKDONJSA-N 1 2 192.306 3.237 20 0 AGADLO C[C@H](CNc1cccc[nH+]1)C(C)(C)C 96609812 343700302 /nfs/dbraw/zinc/70/03/02/343700302.db2.gz ODORYHOAEMYIRV-SNVBAGLBSA-N 1 2 192.306 3.176 20 0 AGADLO CCC[N@H+](CC)c1cccc(C)c1 114381748 343762515 /nfs/dbraw/zinc/76/25/15/343762515.db2.gz GWPVAPLUWDPCLZ-UHFFFAOYSA-N 1 2 177.291 3.231 20 0 AGADLO CCC[N@@H+](CC)c1cccc(C)c1 114381748 343762518 /nfs/dbraw/zinc/76/25/18/343762518.db2.gz GWPVAPLUWDPCLZ-UHFFFAOYSA-N 1 2 177.291 3.231 20 0 AGADLO CC[C@H](C)[C@@H](C)Nc1c[nH+]cc(C)c1 134342271 343940564 /nfs/dbraw/zinc/94/05/64/343940564.db2.gz RQQVRRPRBYBDNJ-WDEREUQCSA-N 1 2 192.306 3.237 20 0 AGADLO CC[C@@H](C)[C@@H](C)Nc1c[nH+]cc(C)c1 134342254 343940570 /nfs/dbraw/zinc/94/05/70/343940570.db2.gz RQQVRRPRBYBDNJ-GHMZBOCLSA-N 1 2 192.306 3.237 20 0 AGADLO CC[C@H](C)[C@H](C)Nc1c[nH+]cc(C)c1 134342317 343940720 /nfs/dbraw/zinc/94/07/20/343940720.db2.gz RQQVRRPRBYBDNJ-QWRGUYRKSA-N 1 2 192.306 3.237 20 0 AGADLO CC[NH+](CC)c1cccc(C)c1C 142138751 344010437 /nfs/dbraw/zinc/01/04/37/344010437.db2.gz QWVUDAMNCWEFBO-UHFFFAOYSA-N 1 2 177.291 3.150 20 0 AGADLO CCc1[nH+]c2ccccc2c(C)c1C 225395324 344480971 /nfs/dbraw/zinc/48/09/71/344480971.db2.gz HNSNFZGLZLJJRT-UHFFFAOYSA-N 1 2 185.270 3.414 20 0 AGADLO Cc1cc(C)c(C(F)(F)F)c(C)[nH+]1 252522827 344900769 /nfs/dbraw/zinc/90/07/69/344900769.db2.gz BEXRTTXWMKZWID-UHFFFAOYSA-N 1 2 189.180 3.026 20 0 in-vitro AGADLO C[C@H]1CC[C@H](Nc2cccc[nH+]2)CC1 252965138 344922896 /nfs/dbraw/zinc/92/28/96/344922896.db2.gz RRSIAPLWMGWKMJ-XYPYZODXSA-N 1 2 190.290 3.072 20 0 AGADLO Cc1cc[nH+]c(NC2CCC2)c1Cl 306230091 345123811 /nfs/dbraw/zinc/12/38/11/345123811.db2.gz IXQJCPDWZOIDDO-UHFFFAOYSA-N 1 2 196.681 3.008 20 0 AGADLO CCC[N@H+](C)c1cccc(C)c1C 306245891 345137713 /nfs/dbraw/zinc/13/77/13/345137713.db2.gz VCXRHXDSCDYCAI-UHFFFAOYSA-N 1 2 177.291 3.150 20 0 AGADLO CCC[N@@H+](C)c1cccc(C)c1C 306245891 345137716 /nfs/dbraw/zinc/13/77/16/345137716.db2.gz VCXRHXDSCDYCAI-UHFFFAOYSA-N 1 2 177.291 3.150 20 0 AGADLO Cc1cc[nH+]c(NCC(C)C)c1Cl 306817443 345633646 /nfs/dbraw/zinc/63/36/46/345633646.db2.gz DVIPORLYJRRADJ-UHFFFAOYSA-N 1 2 198.697 3.111 20 0 AGADLO CSCc1ccc(C(C)C)[nH+]c1C 307122370 345822204 /nfs/dbraw/zinc/82/22/04/345822204.db2.gz VRPOFNNBJBKVEX-UHFFFAOYSA-N 1 2 195.331 3.376 20 0 AGADLO C[C@H](Cn1cc[nH+]c1)C1CCCCC1 307243177 345917761 /nfs/dbraw/zinc/91/77/61/345917761.db2.gz JXTSBDALLLJJFR-LLVKDONJSA-N 1 2 192.306 3.100 20 0 AGADLO Cc1cccc([N@@H+](C)CC(C)C)c1 307517403 346086623 /nfs/dbraw/zinc/08/66/23/346086623.db2.gz UEFVECLLPKULFQ-UHFFFAOYSA-N 1 2 177.291 3.087 20 0 AGADLO Cc1cccc([N@H+](C)CC(C)C)c1 307517403 346086626 /nfs/dbraw/zinc/08/66/26/346086626.db2.gz UEFVECLLPKULFQ-UHFFFAOYSA-N 1 2 177.291 3.087 20 0 AGADLO CCC[N@H+](C)c1cc(C)cc(C)c1 307690056 346185571 /nfs/dbraw/zinc/18/55/71/346185571.db2.gz HKQADHNDBGMLAZ-UHFFFAOYSA-N 1 2 177.291 3.150 20 0 AGADLO CCC[N@@H+](C)c1cc(C)cc(C)c1 307690056 346185573 /nfs/dbraw/zinc/18/55/73/346185573.db2.gz HKQADHNDBGMLAZ-UHFFFAOYSA-N 1 2 177.291 3.150 20 0 AGADLO CCC[N@H+](C)c1cc(C)ccc1C 307730059 346207537 /nfs/dbraw/zinc/20/75/37/346207537.db2.gz GOFHTUVVKRGPHR-UHFFFAOYSA-N 1 2 177.291 3.150 20 0 AGADLO CCC[N@@H+](C)c1cc(C)ccc1C 307730059 346207540 /nfs/dbraw/zinc/20/75/40/346207540.db2.gz GOFHTUVVKRGPHR-UHFFFAOYSA-N 1 2 177.291 3.150 20 0 AGADLO CCC(C)(C)CC[N@H+](C)CC(F)F 308308143 346285608 /nfs/dbraw/zinc/28/56/08/346285608.db2.gz PKOJSUANNUXRDD-UHFFFAOYSA-N 1 2 193.281 3.010 20 0 AGADLO CCC(C)(C)CC[N@@H+](C)CC(F)F 308308143 346285611 /nfs/dbraw/zinc/28/56/11/346285611.db2.gz PKOJSUANNUXRDD-UHFFFAOYSA-N 1 2 193.281 3.010 20 0 AGADLO CCCSCCc1cccc(C)[nH+]1 592453137 346831827 /nfs/dbraw/zinc/83/18/27/346831827.db2.gz JFZVHWRCMGGRJQ-UHFFFAOYSA-N 1 2 195.331 3.076 20 0 AGADLO Cc1cccc(CCSC(C)C)[nH+]1 592452267 346832107 /nfs/dbraw/zinc/83/21/07/346832107.db2.gz JVUFICCIVXZZBG-UHFFFAOYSA-N 1 2 195.331 3.074 20 0 AGADLO Cc1cccc([N@H+](C)CC2CCC2)c1 608494213 347005219 /nfs/dbraw/zinc/00/52/19/347005219.db2.gz TUGPIIVGVQKFFL-UHFFFAOYSA-N 1 2 189.302 3.231 20 0 AGADLO Cc1cccc([N@@H+](C)CC2CCC2)c1 608494213 347005224 /nfs/dbraw/zinc/00/52/24/347005224.db2.gz TUGPIIVGVQKFFL-UHFFFAOYSA-N 1 2 189.302 3.231 20 0 AGADLO CC[N@H+](CC1CCC1)c1ccccc1 608560537 347010609 /nfs/dbraw/zinc/01/06/09/347010609.db2.gz IEWWQRJYBTZORF-UHFFFAOYSA-N 1 2 189.302 3.313 20 0 AGADLO CC[N@@H+](CC1CCC1)c1ccccc1 608560537 347010612 /nfs/dbraw/zinc/01/06/12/347010612.db2.gz IEWWQRJYBTZORF-UHFFFAOYSA-N 1 2 189.302 3.313 20 0 AGADLO CC[N@H+](CCC1CC1)c1ccccc1 608560610 347010617 /nfs/dbraw/zinc/01/06/17/347010617.db2.gz ZHCLTTBSGNFAOY-UHFFFAOYSA-N 1 2 189.302 3.313 20 0 AGADLO CC[N@@H+](CCC1CC1)c1ccccc1 608560610 347010618 /nfs/dbraw/zinc/01/06/18/347010618.db2.gz ZHCLTTBSGNFAOY-UHFFFAOYSA-N 1 2 189.302 3.313 20 0 AGADLO Cc1cccc([N@@H+](C)CC(C)C)c1C 614357119 347070564 /nfs/dbraw/zinc/07/05/64/347070564.db2.gz PURIORBKTZJLKS-UHFFFAOYSA-N 1 2 191.318 3.396 20 0 AGADLO Cc1cccc([N@H+](C)CC(C)C)c1C 614357119 347070565 /nfs/dbraw/zinc/07/05/65/347070565.db2.gz PURIORBKTZJLKS-UHFFFAOYSA-N 1 2 191.318 3.396 20 0 AGADLO Cc1cc(C)cc([N@@H+](C)CC(C)C)c1 614356870 347070793 /nfs/dbraw/zinc/07/07/93/347070793.db2.gz VXFSRCSCGROBDS-UHFFFAOYSA-N 1 2 191.318 3.396 20 0 AGADLO Cc1cc(C)cc([N@H+](C)CC(C)C)c1 614356870 347070796 /nfs/dbraw/zinc/07/07/96/347070796.db2.gz VXFSRCSCGROBDS-UHFFFAOYSA-N 1 2 191.318 3.396 20 0 AGADLO Cc1ccc(C)c([N@@H+](C)CC(C)C)c1 614356614 347070892 /nfs/dbraw/zinc/07/08/92/347070892.db2.gz OBEZBXVHRIBJPI-UHFFFAOYSA-N 1 2 191.318 3.396 20 0 AGADLO Cc1ccc(C)c([N@H+](C)CC(C)C)c1 614356614 347070897 /nfs/dbraw/zinc/07/08/97/347070897.db2.gz OBEZBXVHRIBJPI-UHFFFAOYSA-N 1 2 191.318 3.396 20 0 AGADLO c1ccc2cc(NCC3CC3)[nH+]cc2c1 631050191 347376246 /nfs/dbraw/zinc/37/62/46/347376246.db2.gz RFBPWPBFUZOTDO-UHFFFAOYSA-N 1 2 198.269 3.057 20 0 AGADLO c1ccc(NC2CCCCCC2)[nH+]c1 37382418 351466620 /nfs/dbraw/zinc/46/66/20/351466620.db2.gz OFEICODCTHTHCX-UHFFFAOYSA-N 1 2 190.290 3.216 20 0 AGADLO CCOc1cc(C)ccc1[NH2+]C(C)C 37777920 351473828 /nfs/dbraw/zinc/47/38/28/351473828.db2.gz NASZCZJUTXBSJL-UHFFFAOYSA-N 1 2 193.290 3.214 20 0 AGADLO CCOc1ccc([NH2+]C(C)C)c(C)c1 37781712 351474240 /nfs/dbraw/zinc/47/42/40/351474240.db2.gz RJUKCMRQQVHSSA-UHFFFAOYSA-N 1 2 193.290 3.214 20 0 AGADLO CC[C@@H](C)[C@@H](C)Nc1c[nH+]ccc1C 70958231 351607720 /nfs/dbraw/zinc/60/77/20/351607720.db2.gz XUNQTVVKJRIMRJ-MWLCHTKSSA-N 1 2 192.306 3.237 20 0 AGADLO CC[C@@H](C)[C@H](C)Nc1c[nH+]ccc1C 70958237 351607873 /nfs/dbraw/zinc/60/78/73/351607873.db2.gz XUNQTVVKJRIMRJ-KOLCDFICSA-N 1 2 192.306 3.237 20 0 AGADLO CC[C@@H](C)[C@H](C)Nc1ccc(C)[nH+]c1 96033362 351678472 /nfs/dbraw/zinc/67/84/72/351678472.db2.gz HDEGZCLNXUCJAT-KOLCDFICSA-N 1 2 192.306 3.237 20 0 AGADLO CC[C@@H](C)[C@@H](C)Nc1ccc(C)[nH+]c1 96033360 351678601 /nfs/dbraw/zinc/67/86/01/351678601.db2.gz HDEGZCLNXUCJAT-MWLCHTKSSA-N 1 2 192.306 3.237 20 0 AGADLO c1cn(C2CCCCCCC2)c[nH+]1 98180600 351685170 /nfs/dbraw/zinc/68/51/70/351685170.db2.gz KMSLKJVJKLQNBB-UHFFFAOYSA-N 1 2 178.279 3.169 20 0 AGADLO Cc1[nH]cc(-c2ccc(C)c(C)c2)[nH+]1 259097509 351869834 /nfs/dbraw/zinc/86/98/34/351869834.db2.gz NPLNJYBQQUYAON-UHFFFAOYSA-N 1 2 186.258 3.002 20 0 AGADLO Cc1ccc(C)c(-c2c[nH]c(C)[nH+]2)c1 259134132 351870507 /nfs/dbraw/zinc/87/05/07/351870507.db2.gz RCWFZSHKGCYQPX-UHFFFAOYSA-N 1 2 186.258 3.002 20 0 AGADLO Cc1cc(C)c2cc[nH+]cc2c1C 521401231 352164253 /nfs/dbraw/zinc/16/42/53/352164253.db2.gz IHSUKFAXSCZYOC-UHFFFAOYSA-N 1 2 171.243 3.160 20 0 AGADLO CC(C)C[C@H](C)COc1cc[nH+]cc1 644869899 371925674 /nfs/dbraw/zinc/92/56/74/371925674.db2.gz WOMRWFIDOGUJCF-NSHDSACASA-N 1 2 193.290 3.143 20 0 AGADLO CC(C)(C)CCCOc1cc[nH+]cc1 644869885 371925752 /nfs/dbraw/zinc/92/57/52/371925752.db2.gz RUOLFHASVHSZTO-UHFFFAOYSA-N 1 2 193.290 3.287 20 0 AGADLO CC(C)C[C@@H](C)COc1cc[nH+]cc1 644869898 371925836 /nfs/dbraw/zinc/92/58/36/371925836.db2.gz WOMRWFIDOGUJCF-LLVKDONJSA-N 1 2 193.290 3.143 20 0 AGADLO Cc1cc(-c2ccc(F)cc2)cc[nH+]1 47204882 409365748 /nfs/dbraw/zinc/36/57/48/409365748.db2.gz HFXSTBAHFYOVNK-UHFFFAOYSA-N 1 2 187.217 3.196 20 0 AGADLO c1cc(-c2[nH]cc[nH+]2)cc(C2CCC2)c1 653510200 409371819 /nfs/dbraw/zinc/37/18/19/409371819.db2.gz QOBIHTYJGWGEHQ-UHFFFAOYSA-N 1 2 198.269 3.344 20 0 AGADLO c1cc(-c2c[nH]c[nH+]2)cc(C2CCC2)c1 653509912 409372469 /nfs/dbraw/zinc/37/24/69/409372469.db2.gz CBDBNCXWTSLBCD-UHFFFAOYSA-N 1 2 198.269 3.344 20 0 AGADLO CC(C)c1cccc(-c2[nH]cc[nH+]2)c1 115756202 409464611 /nfs/dbraw/zinc/46/46/11/409464611.db2.gz IZYQJWBDFNFZBL-UHFFFAOYSA-N 1 2 186.258 3.200 20 0 AGADLO C[N@H+](CC1CC=CC1)c1ccccc1 659829718 409547814 /nfs/dbraw/zinc/54/78/14/409547814.db2.gz UHEGSDLXQNHNMJ-UHFFFAOYSA-N 1 2 187.286 3.089 20 0 AGADLO C[N@@H+](CC1CC=CC1)c1ccccc1 659829718 409547820 /nfs/dbraw/zinc/54/78/20/409547820.db2.gz UHEGSDLXQNHNMJ-UHFFFAOYSA-N 1 2 187.286 3.089 20 0 AGADLO C[C@@H](CC(C)(C)C)Nc1cccc[nH+]1 307339119 409635223 /nfs/dbraw/zinc/63/52/23/409635223.db2.gz RGYXSVIYONLHFC-JTQLQIEISA-N 1 2 192.306 3.318 20 0 AGADLO C[C@H](CC(C)(C)C)Nc1cccc[nH+]1 307339120 409635421 /nfs/dbraw/zinc/63/54/21/409635421.db2.gz RGYXSVIYONLHFC-SNVBAGLBSA-N 1 2 192.306 3.318 20 0 AGADLO CCC[C@@H](CC)[NH2+][C@H](C)C(F)(F)F 308227606 409699128 /nfs/dbraw/zinc/69/91/28/409699128.db2.gz NQIONZNHHFYSME-HTQZYQBOSA-N 1 2 197.244 3.106 20 0 AGADLO CCC[C@H](CC)[NH2+][C@H](C)C(F)(F)F 308227608 409699511 /nfs/dbraw/zinc/69/95/11/409699511.db2.gz NQIONZNHHFYSME-SFYZADRCSA-N 1 2 197.244 3.106 20 0 AGADLO CCC[C@H](CC)[NH2+][C@@H](C)C(F)(F)F 308227609 409699822 /nfs/dbraw/zinc/69/98/22/409699822.db2.gz NQIONZNHHFYSME-YUMQZZPRSA-N 1 2 197.244 3.106 20 0 AGADLO CCC[C@@H](CC)[NH2+][C@@H](C)C(F)(F)F 308227607 409700262 /nfs/dbraw/zinc/70/02/62/409700262.db2.gz NQIONZNHHFYSME-JGVFFNPUSA-N 1 2 197.244 3.106 20 0 AGADLO c1cc(OCCCC2CCC2)cc[nH+]1 664017271 409806286 /nfs/dbraw/zinc/80/62/86/409806286.db2.gz XODHWQDVZDKCLB-UHFFFAOYSA-N 1 2 191.274 3.041 20 0 AGADLO c1ccc(NCCCC2CCC2)[nH+]c1 664398899 409828704 /nfs/dbraw/zinc/82/87/04/409828704.db2.gz WVALCSWLTWTBID-UHFFFAOYSA-N 1 2 190.290 3.074 20 0 AGADLO c1[nH]cc(-c2ccc(C3CCC3)cc2)[nH+]1 649432024 410198657 /nfs/dbraw/zinc/19/86/57/410198657.db2.gz XKJXDPYBSXGVIA-UHFFFAOYSA-N 1 2 198.269 3.344 20 0 AGADLO c1c[nH+]c(-c2ccc(C3CCC3)cc2)[nH]1 649431609 410199411 /nfs/dbraw/zinc/19/94/11/410199411.db2.gz BOTYRTLZPLDPKU-UHFFFAOYSA-N 1 2 198.269 3.344 20 0 AGADLO Cc1ccc([N@@H+](C)CC(C)C)cc1C 917073526 630788057 /nfs/dbraw/zinc/78/80/57/630788057.db2.gz XAXVDDSVLPFRTM-UHFFFAOYSA-N 1 2 191.318 3.396 20 0 AGADLO Cc1ccc([N@H+](C)CC(C)C)cc1C 917073526 630788064 /nfs/dbraw/zinc/78/80/64/630788064.db2.gz XAXVDDSVLPFRTM-UHFFFAOYSA-N 1 2 191.318 3.396 20 0 AGADLO Cc1ccc([N@@H+](C)CC(C)C)c(C)c1 917084595 630789961 /nfs/dbraw/zinc/78/99/61/630789961.db2.gz VBNLEZQZFQNTPP-UHFFFAOYSA-N 1 2 191.318 3.396 20 0 AGADLO Cc1ccc([N@H+](C)CC(C)C)c(C)c1 917084595 630789971 /nfs/dbraw/zinc/78/99/71/630789971.db2.gz VBNLEZQZFQNTPP-UHFFFAOYSA-N 1 2 191.318 3.396 20 0 AGADLO CC(C)CCn1c[nH+]c(C(C)(C)C)c1 1614787024 1224502167 /nfs/dbraw/zinc/50/21/67/1224502167.db2.gz DLOZKSQGGKMOLK-UHFFFAOYSA-N 1 2 194.322 3.227 20 0 AGADLO CCc1cn(C[C@@H](C)C(C)(C)C)c[nH+]1 1614959990 1224502210 /nfs/dbraw/zinc/50/22/10/1224502210.db2.gz HXMMGRVNYALFNX-SNVBAGLBSA-N 1 2 194.322 3.128 20 0 AGADLO CCc1cn(C[C@H](C)C(C)(C)C)c[nH+]1 1614959989 1224502254 /nfs/dbraw/zinc/50/22/54/1224502254.db2.gz HXMMGRVNYALFNX-JTQLQIEISA-N 1 2 194.322 3.128 20 0 AGADLO