smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCC[N@H+]1CC[C@H]2CCCC[C@H]2C1 685939836 537813430 /nfs/dbraw/zinc/81/34/30/537813430.db2.gz ONJXZURCAZCUNG-NEPJUHHUSA-N 1 1 197.322 2.145 50 0 AEAAMO COCC[N@H+]1CC[C@@H]2CCCC[C@H]2C1 685939837 537814307 /nfs/dbraw/zinc/81/43/07/537814307.db2.gz ONJXZURCAZCUNG-RYUDHWBXSA-N 1 1 197.322 2.145 50 0 AEAAMO COCC[N@H+]1CC[C@@H]2CCCC[C@@H]2C1 40013579 537834703 /nfs/dbraw/zinc/83/47/03/537834703.db2.gz ONJXZURCAZCUNG-NWDGAFQWSA-N 1 1 197.322 2.145 50 0 AEAAMO COCC[N@H+]1CC[C@H]2CCCC[C@@H]2C1 40013581 537835304 /nfs/dbraw/zinc/83/53/04/537835304.db2.gz ONJXZURCAZCUNG-VXGBXAGGSA-N 1 1 197.322 2.145 50 0 AEAAMO c1cc(C[NH2+]Cc2ccoc2)co1 122207345 537974344 /nfs/dbraw/zinc/97/43/44/537974344.db2.gz XVPFWGKCSZNLMQ-UHFFFAOYSA-N 1 1 177.203 2.162 50 0 AEAAMO CCCCc1cc(C)c(N)c[nH+]1 300971724 538297282 /nfs/dbraw/zinc/29/72/82/538297282.db2.gz PSUKTUZRVOOYGO-UHFFFAOYSA-N 1 1 164.252 2.315 50 0 AEAAMO CC(C)C([NH2+]Cc1ccn[nH]1)C(C)C 388813176 538437769 /nfs/dbraw/zinc/43/77/69/538437769.db2.gz QCXLTJXYWDLFNY-UHFFFAOYSA-N 1 1 195.310 2.180 50 0 AEAAMO CC(C)[NH+](C(C)C)[C@@H]1CC[C@@H](C)NC1 669382238 538445664 /nfs/dbraw/zinc/44/56/64/538445664.db2.gz JKSAATCXUDHZEM-VXGBXAGGSA-N 1 1 198.354 2.246 50 0 AEAAMO CC(C)[NH+](C(C)C)[C@H]1CC[C@H](C)NC1 669382237 538445832 /nfs/dbraw/zinc/44/58/32/538445832.db2.gz JKSAATCXUDHZEM-RYUDHWBXSA-N 1 1 198.354 2.246 50 0 AEAAMO CC(C)[NH+](C(C)C)[C@H]1CC[C@@H](C)NC1 669382235 538445883 /nfs/dbraw/zinc/44/58/83/538445883.db2.gz JKSAATCXUDHZEM-NEPJUHHUSA-N 1 1 198.354 2.246 50 0 AEAAMO CC(C)[NH+](C(C)C)[C@@H]1CC[C@H](C)NC1 669382236 538445889 /nfs/dbraw/zinc/44/58/89/538445889.db2.gz JKSAATCXUDHZEM-NWDGAFQWSA-N 1 1 198.354 2.246 50 0 AEAAMO CC[N@@H+](C(C)C)[C@H]1CC(=O)CC[C@@H]1C 725363128 673940925 /nfs/dbraw/zinc/94/09/25/673940925.db2.gz YDTCTYYEUPQJMO-JQWIXIFHSA-N 1 1 197.322 2.474 50 0 AEAAMO CC[C@@H]1CCC(=O)C[C@H]1[N@@H+](C)C(C)C 725361256 673941106 /nfs/dbraw/zinc/94/11/06/673941106.db2.gz MRCYPDSPEPVLPY-ZYHUDNBSSA-N 1 1 197.322 2.474 50 0 AEAAMO CC(C)[N@@H+](C)[C@H]1CC(=O)CCC1(C)C 725358944 673941112 /nfs/dbraw/zinc/94/11/12/673941112.db2.gz CRAIPNQGWQZGSJ-NSHDSACASA-N 1 1 197.322 2.474 50 0 AEAAMO CC[C@H]1CCC(=O)C[C@H]1[N@@H+](C)C(C)C 725361249 673941117 /nfs/dbraw/zinc/94/11/17/673941117.db2.gz MRCYPDSPEPVLPY-CMPLNLGQSA-N 1 1 197.322 2.474 50 0 AEAAMO CC[N@@H+](C(C)C)[C@H]1CC(=O)CC[C@H]1C 725363130 673941218 /nfs/dbraw/zinc/94/12/18/673941218.db2.gz YDTCTYYEUPQJMO-PWSUYJOCSA-N 1 1 197.322 2.474 50 0 AEAAMO CC[C@@H]1CCC(=O)C[C@@H]1[N@@H+](C)C(C)C 725361254 673941349 /nfs/dbraw/zinc/94/13/49/673941349.db2.gz MRCYPDSPEPVLPY-PWSUYJOCSA-N 1 1 197.322 2.474 50 0 AEAAMO CC(C)[N@@H+](C)[C@H]1CC(=O)CC[C@H]1C 725361695 673941366 /nfs/dbraw/zinc/94/13/66/673941366.db2.gz OYABZYVIWYHLNR-KOLCDFICSA-N 1 1 183.295 2.084 50 0 AEAAMO C[C@H]1C[N@H+]([C@@H]2CC[C@@H](C)C2)C[C@@H](C)O1 4021494 673945733 /nfs/dbraw/zinc/94/57/33/673945733.db2.gz MGPMLZMMCLMBFL-WISYIIOYSA-N 1 1 197.322 2.284 50 0 AEAAMO C[C@H]1C[N@H+]([C@H]2CC[C@@H](C)C2)C[C@@H](C)O1 4021492 673945759 /nfs/dbraw/zinc/94/57/59/673945759.db2.gz MGPMLZMMCLMBFL-WYUUTHIRSA-N 1 1 197.322 2.284 50 0 AEAAMO CC(C)[N@@H+](C)[C@H]1CC(=O)CC[C@@H]1C 725361698 673977026 /nfs/dbraw/zinc/97/70/26/673977026.db2.gz OYABZYVIWYHLNR-ONGXEEELSA-N 1 1 183.295 2.084 50 0 AEAAMO CC[C@H]1CCC(=O)C[C@@H]1[N@@H+](C)C(C)C 725361252 673977088 /nfs/dbraw/zinc/97/70/88/673977088.db2.gz MRCYPDSPEPVLPY-JQWIXIFHSA-N 1 1 197.322 2.474 50 0 AEAAMO CC[N@@H+](C(C)C)[C@@H]1CC(=O)CC[C@@H]1C 725363127 673977095 /nfs/dbraw/zinc/97/70/95/673977095.db2.gz YDTCTYYEUPQJMO-CMPLNLGQSA-N 1 1 197.322 2.474 50 0 AEAAMO CC(C)[N@@H+](C)[C@@H]1CC(=O)CC[C@H]1C 725361697 673977108 /nfs/dbraw/zinc/97/71/08/673977108.db2.gz OYABZYVIWYHLNR-MWLCHTKSSA-N 1 1 183.295 2.084 50 0 AEAAMO CC(C)[N@@H+](C)[C@@H]1CC(=O)CCC1(C)C 725358942 673977153 /nfs/dbraw/zinc/97/71/53/673977153.db2.gz CRAIPNQGWQZGSJ-LLVKDONJSA-N 1 1 197.322 2.474 50 0 AEAAMO CC[N@@H+](C(C)C)[C@@H]1CC(=O)CC[C@H]1C 725363132 673977186 /nfs/dbraw/zinc/97/71/86/673977186.db2.gz YDTCTYYEUPQJMO-ZYHUDNBSSA-N 1 1 197.322 2.474 50 0 AEAAMO CC(C)[N@@H+](C)[C@@H]1CC(=O)CC[C@@H]1C 725361692 673977211 /nfs/dbraw/zinc/97/72/11/673977211.db2.gz OYABZYVIWYHLNR-GXSJLCMTSA-N 1 1 183.295 2.084 50 0 AEAAMO C[C@@H]1[NH2+][C@H](C2CCCCC2)CC[C@@H]1N 757208788 674027226 /nfs/dbraw/zinc/02/72/26/674027226.db2.gz DLASZBMEONVKQS-DLOVCJGASA-N 1 1 196.338 2.035 50 0 AEAAMO C[C@@H]1[NH2+][C@@H](C2CCCCC2)CC[C@H]1N 757208790 674027275 /nfs/dbraw/zinc/02/72/75/674027275.db2.gz DLASZBMEONVKQS-MVWJERBFSA-N 1 1 196.338 2.035 50 0 AEAAMO CCC[N@@H+](CCO)[C@@H]1CCC[C@@H](C)C1 3684088 571818678 /nfs/dbraw/zinc/81/86/78/571818678.db2.gz NBSZUZVRSOMROT-VXGBXAGGSA-N 1 1 199.338 2.269 50 0 AEAAMO CC(C)[C@@H]1CC[N@H+](C(C)(C)C)C[C@@H]1O 4343797 571823850 /nfs/dbraw/zinc/82/38/50/571823850.db2.gz NJSWWHDOFFQMOJ-QWRGUYRKSA-N 1 1 199.338 2.124 50 0 AEAAMO CC(C)[C@H]1CC[N@H+](C(C)(C)C)C[C@@H]1O 4343798 571824487 /nfs/dbraw/zinc/82/44/87/571824487.db2.gz NJSWWHDOFFQMOJ-MNOVXSKESA-N 1 1 199.338 2.124 50 0 AEAAMO CC(C)[C@@H]1CC[N@H+](C(C)(C)C)C[C@H]1O 5720671 571845815 /nfs/dbraw/zinc/84/58/15/571845815.db2.gz NJSWWHDOFFQMOJ-WDEREUQCSA-N 1 1 199.338 2.124 50 0 AEAAMO C[C@@H]1CC[N@@H+](C)[C@H]2C=CC=C[C@@H]12 299804388 487139378 /nfs/dbraw/zinc/13/93/78/487139378.db2.gz ZPUHWDZKMKLWRN-VWYCJHECSA-N 1 1 163.264 2.069 50 0 AEAAMO C[C@@H]1CC[N@@H+](C)[C@@H]2C=CC=C[C@@H]21 299804387 487139499 /nfs/dbraw/zinc/13/94/99/487139499.db2.gz ZPUHWDZKMKLWRN-GMTAPVOTSA-N 1 1 163.264 2.069 50 0 AEAAMO C[C@@H]1[NH2+][C@H](C2CCCCC2)CC[C@H]1N 757208794 582950798 /nfs/dbraw/zinc/95/07/98/582950798.db2.gz DLASZBMEONVKQS-WCQGTBRESA-N 1 1 196.338 2.035 50 0 AEAAMO C[C@@H]1[NH2+][C@@H](C2CCCCC2)CC[C@@H]1N 757208796 582951400 /nfs/dbraw/zinc/95/14/00/582951400.db2.gz DLASZBMEONVKQS-ZMLRMANQSA-N 1 1 196.338 2.035 50 0 AEAAMO C[C@@H]1CC[C@@H](N)[C@H](C2CCCCC2)[NH2+]1 757211022 698086667 /nfs/dbraw/zinc/08/66/67/698086667.db2.gz IWUJLLAMDOEDFD-JLLWLGSASA-N 1 1 196.338 2.035 50 0 AEAAMO C[C@@H]1CC[C@H](N)[C@H](C2CCCCC2)[NH2+]1 757211025 698086677 /nfs/dbraw/zinc/08/66/77/698086677.db2.gz IWUJLLAMDOEDFD-USWWRNFRSA-N 1 1 196.338 2.035 50 0 AEAAMO C[C@@H]1CC[C@H](N)[C@@H](C2CCCCC2)[NH2+]1 757211021 698086719 /nfs/dbraw/zinc/08/67/19/698086719.db2.gz IWUJLLAMDOEDFD-ADEWGFFLSA-N 1 1 196.338 2.035 50 0 AEAAMO C[C@@H]1CC[C@@H](N)[C@@H](C2CCCCC2)[NH2+]1 757211028 698086909 /nfs/dbraw/zinc/08/69/09/698086909.db2.gz IWUJLLAMDOEDFD-YUSALJHKSA-N 1 1 196.338 2.035 50 0 AEAAMO C[C@@H]1CCCCN1c1ccc(N)c[nH+]1 11568739 132182432 /nfs/dbraw/zinc/18/24/32/132182432.db2.gz ZWFDUGBJEATHNP-SECBINFHSA-N 1 1 191.278 2.043 50 0 AEAAMO C[C@H]1CCCCN1c1ccc(N)c[nH+]1 11568740 132182443 /nfs/dbraw/zinc/18/24/43/132182443.db2.gz ZWFDUGBJEATHNP-VIFPVBQESA-N 1 1 191.278 2.043 50 0 AEAAMO Cc1cc(N2CCCCC2)nc(C)[nH+]1 12016453 132182776 /nfs/dbraw/zinc/18/27/76/132182776.db2.gz DNPRJYOOTGXBKE-UHFFFAOYSA-N 1 1 191.278 2.084 50 0 AEAAMO C[C@@H]1CCCCN1c1[nH+]cccc1N 20317312 132185604 /nfs/dbraw/zinc/18/56/04/132185604.db2.gz YXEBYYZOEUAFTQ-SECBINFHSA-N 1 1 191.278 2.043 50 0 AEAAMO C[C@H]1CCCCN1c1[nH+]cccc1N 20317317 132185710 /nfs/dbraw/zinc/18/57/10/132185710.db2.gz YXEBYYZOEUAFTQ-VIFPVBQESA-N 1 1 191.278 2.043 50 0 AEAAMO CC1CCC([N@H+]2CCC[C@@H]2CO)CC1 217509 342931668 /nfs/dbraw/zinc/93/16/68/342931668.db2.gz XFLXUPIJACULKK-HTAVTVPLSA-N 1 1 197.322 2.022 50 0 AEAAMO CCC[N@@H+](CCO)CC1CCCCC1 277501 342932836 /nfs/dbraw/zinc/93/28/36/342932836.db2.gz ITYKOHONPPUVHK-UHFFFAOYSA-N 1 1 199.338 2.271 50 0 AEAAMO C[N@H+]1CCCC[C@H]1c1cccnc1 517556 342940438 /nfs/dbraw/zinc/94/04/38/342940438.db2.gz WHAIHNKQZOMXJJ-NSHDSACASA-N 1 1 176.263 2.238 50 0 biogenic,in-vitro AEAAMO CN(C)C1CC(C)(C)[NH+](C)C(C)(C)C1 2539415 342975440 /nfs/dbraw/zinc/97/54/40/342975440.db2.gz VEBFUHQIQCLTJD-UHFFFAOYSA-N 1 1 198.354 2.199 50 0 AEAAMO CCCC[C@]1(O)C[C@H](C)[N@@H+](C)C[C@@H]1C 4611542 342993510 /nfs/dbraw/zinc/99/35/10/342993510.db2.gz PPZFTLDTFSBLGL-SRVKXCTJSA-N 1 1 199.338 2.268 50 0 AEAAMO C[N@H+]1CCC[C@H]2CCCC[C@@H]21 5699387 343006761 /nfs/dbraw/zinc/00/67/61/343006761.db2.gz AAARTTJTRNAYHQ-ZJUUUORDSA-N 1 1 153.269 2.271 50 0 AEAAMO C[C@H]([NH3+])c1ncc(-c2ccccc2)o1 11587048 343023008 /nfs/dbraw/zinc/02/30/08/343023008.db2.gz ZMYNPJZRCCAZCT-QMMMGPOBSA-N 1 1 188.230 2.361 50 0 in-vitro AEAAMO Cc1ccc([C@@H]2CCC[N@@H+]2C)cn1 13444117 343034759 /nfs/dbraw/zinc/03/47/59/343034759.db2.gz SWNIAVIKMKSDBJ-NSHDSACASA-N 1 1 176.263 2.157 50 0 in-vitro AEAAMO CCc1[nH+]ccn1-c1ccccc1N 15019562 343041403 /nfs/dbraw/zinc/04/14/03/343041403.db2.gz DZKHUVAAUVIUAH-UHFFFAOYSA-N 1 1 187.246 2.017 50 0 AEAAMO CC[C@@H]([NH3+])c1nc2ccc(C)cc2[nH]1 19088299 343049408 /nfs/dbraw/zinc/04/94/08/343049408.db2.gz UAUIXCLRTQDOOJ-MRVPVSSYSA-N 1 1 189.262 2.281 50 0 in-vitro AEAAMO CC1CCC([N@@H+](C)CCN(C)C)CC1 19636129 343057660 /nfs/dbraw/zinc/05/76/60/343057660.db2.gz ZCLMRFRSMMXNNJ-UHFFFAOYSA-N 1 1 198.354 2.059 50 0 AEAAMO C[C@H]1CCC[N@@H+](Cc2cccnc2)C1 23281370 343083423 /nfs/dbraw/zinc/08/34/23/343083423.db2.gz JMPSDJQPJOLPOA-NSHDSACASA-N 1 1 190.290 2.314 50 0 AEAAMO CN(C)CC[N@@H+](C)CC1CCCCC1 23281711 343083437 /nfs/dbraw/zinc/08/34/37/343083437.db2.gz DEDCTVPEOSSSRL-UHFFFAOYSA-N 1 1 198.354 2.060 50 0 AEAAMO CC[C@@H]1CCCC[N@H+]1C1CCNCC1 31992560 343095225 /nfs/dbraw/zinc/09/52/25/343095225.db2.gz WKZIMNAVEOJMLB-LLVKDONJSA-N 1 1 196.338 2.003 50 0 AEAAMO C[N@@H+](C1CCCCC1)[C@@H]1CCCNC1 37246775 343164220 /nfs/dbraw/zinc/16/42/20/343164220.db2.gz KYVIWCAXQJCYPZ-GFCCVEGCSA-N 1 1 196.338 2.003 50 0 AEAAMO CC[C@H]1CCCC[N@@H+]1[C@@H]1CCCNC1 37246901 343164439 /nfs/dbraw/zinc/16/44/39/343164439.db2.gz BRUXPGUKBGQGAT-NWDGAFQWSA-N 1 1 196.338 2.003 50 0 AEAAMO CC[C@H]1CCCC[N@H+]1[C@@H]1CCCNC1 37246901 343164440 /nfs/dbraw/zinc/16/44/40/343164440.db2.gz BRUXPGUKBGQGAT-NWDGAFQWSA-N 1 1 196.338 2.003 50 0 AEAAMO Cc1cc(C[N@@H+]2CCC[C@H](C)C2)on1 40013565 343214696 /nfs/dbraw/zinc/21/46/96/343214696.db2.gz SUOJFBJOAUTTOI-VIFPVBQESA-N 1 1 194.278 2.215 50 0 AEAAMO Cc1cc(C[N@@H+]2CCCC[C@@H]2C)no1 39985825 343214950 /nfs/dbraw/zinc/21/49/50/343214950.db2.gz OXNZQDHNVHQVQX-VIFPVBQESA-N 1 1 194.278 2.357 50 0 AEAAMO Nc1cc(Cc2ccccc2)cc[nH+]1 59396958 343344516 /nfs/dbraw/zinc/34/45/16/343344516.db2.gz USWDEKDRZVWZQY-UHFFFAOYSA-N 1 1 184.242 2.255 50 0 AEAAMO Cc1ccc2cc[nH+]c(N)c2c1 71482599 343553508 /nfs/dbraw/zinc/55/35/08/343553508.db2.gz YXBRMVWSLWTZRS-UHFFFAOYSA-N 1 1 158.204 2.125 50 0 in-vitro AEAAMO CC(C)c1cn[nH]c1[C@H]1CCC[NH2+]C1 82387832 343600313 /nfs/dbraw/zinc/60/03/13/343600313.db2.gz AEJICHUDVFIESG-VIFPVBQESA-N 1 1 193.294 2.000 50 0 AEAAMO Brc1cccn2c[nH+]cc12 107187244 166009217 /nfs/dbraw/zinc/00/92/17/166009217.db2.gz YETMJXPCEJHPRW-UHFFFAOYSA-N 1 1 197.035 2.097 50 0 AEAAMO C1=CC[N@@H+](CCc2ccccc2)CC1 34189249 166076293 /nfs/dbraw/zinc/07/62/93/166076293.db2.gz YIOOFSFSYIFVGA-UHFFFAOYSA-N 1 1 187.286 2.491 50 0 in-vitro AEAAMO C1=CC[N@@H+](Cc2ccccc2)CC1 33944945 166076757 /nfs/dbraw/zinc/07/67/57/166076757.db2.gz SIRJFTFGHZXRRZ-UHFFFAOYSA-N 1 1 173.259 2.449 50 0 in-vitro AEAAMO C1=CNc2ccccc2[NH+]=C1 100661080 166077551 /nfs/dbraw/zinc/07/75/51/166077551.db2.gz ZVAPWJGRRUHKGP-UHFFFAOYSA-N 1 1 144.177 2.328 50 0 AEAAMO C1=C[C@H]2C[C@@H]1[N@@H+](Cc1ccccc1)C2 12505376 166079239 /nfs/dbraw/zinc/07/92/39/166079239.db2.gz LXICLGVNNWLLTE-QWHCGFSZSA-N 1 1 185.270 2.447 50 0 AEAAMO C1=C[C@H]2C[C@@H]1C[N@@H+]2Cc1ccccc1 2556249 166080236 /nfs/dbraw/zinc/08/02/36/166080236.db2.gz LXICLGVNNWLLTE-OLZOCXBDSA-N 1 1 185.270 2.447 50 0 AEAAMO C1CCCC(N2CC[NH2+]CC2)CCC1 20300020 166088868 /nfs/dbraw/zinc/08/88/68/166088868.db2.gz PXPPUXBOQHHYEJ-UHFFFAOYSA-N 1 1 196.338 2.005 50 0 in-vitro AEAAMO C1CCC[NH+](C[C@H]2CCCCN2)CC1 38935632 166089781 /nfs/dbraw/zinc/08/97/81/166089781.db2.gz XKPCHBSSELSCOG-GFCCVEGCSA-N 1 1 196.338 2.005 50 0 AEAAMO C1CCC[NH+](C[C@@H]2CCCCN2)CC1 38935631 166090382 /nfs/dbraw/zinc/09/03/82/166090382.db2.gz XKPCHBSSELSCOG-LBPRGKRZSA-N 1 1 196.338 2.005 50 0 AEAAMO CC(=O)CC[N@H+](C)Cc1ccccc1 47979798 166242587 /nfs/dbraw/zinc/24/25/87/166242587.db2.gz QXXVHCSAINGHIK-UHFFFAOYSA-N 1 1 191.274 2.098 50 0 in-vitro AEAAMO CC(=O)c1cc(C[NH+](C)C)cs1 19088891 166320529 /nfs/dbraw/zinc/32/05/29/166320529.db2.gz RNYMPSNBPLQKDF-UHFFFAOYSA-N 1 1 183.276 2.012 50 0 in-vitro AEAAMO CC(C)(C)c1ccc(C(=O)C[NH3+])cc1 11630520 166382950 /nfs/dbraw/zinc/38/29/50/166382950.db2.gz UAEQOERWNWNIEY-UHFFFAOYSA-N 1 1 191.274 2.126 50 0 in-vitro AEAAMO CC(C)(C)c1cn2cc(N)ccc2[nH+]1 6740847 166386022 /nfs/dbraw/zinc/38/60/22/166386022.db2.gz XAGCUBLRYLVAPL-UHFFFAOYSA-N 1 1 189.262 2.214 50 0 AEAAMO CC(C)(C)n1c[nH+]c2cc(N)ccc21 348221 166393032 /nfs/dbraw/zinc/39/30/32/166393032.db2.gz PADDCGAGTTURJK-UHFFFAOYSA-N 1 1 189.262 2.374 50 0 AEAAMO CCCCCC[NH+]1CCC(=O)CC1 12336775 166852381 /nfs/dbraw/zinc/85/23/81/166852381.db2.gz NUPCXPOFGHXLIZ-UHFFFAOYSA-N 1 1 183.295 2.232 50 0 in-vitro AEAAMO CCCN(CCC)c1ccc(N)c[nH+]1 11568751 166955113 /nfs/dbraw/zinc/95/51/13/166955113.db2.gz BCHVCLRGYHXZHE-UHFFFAOYSA-N 1 1 193.294 2.290 50 0 AEAAMO CCC[N@@H+](CCO)[C@@H]1CCC[C@H](C)C1 280555 166960293 /nfs/dbraw/zinc/96/02/93/166960293.db2.gz NBSZUZVRSOMROT-NWDGAFQWSA-N 1 1 199.338 2.269 50 0 AEAAMO CCCNc1[nH]c2ccccc2[nH+]1 8701454 167008873 /nfs/dbraw/zinc/00/88/73/167008873.db2.gz UIEPRPJYIUANQO-UHFFFAOYSA-N 1 1 175.235 2.385 50 0 AEAAMO CCC[C@@H]1CCCC[N@H+]1C 5521560 167052642 /nfs/dbraw/zinc/05/26/42/167052642.db2.gz CUBHREGSQFAWDJ-SECBINFHSA-N 1 1 141.258 2.271 50 0 in-vitro AEAAMO CCC[C@H]1CCCC[N@H+]1C 1585344 167088393 /nfs/dbraw/zinc/08/83/93/167088393.db2.gz CUBHREGSQFAWDJ-VIFPVBQESA-N 1 1 141.258 2.271 50 0 biogenic,in-vitro AEAAMO CCCn1c[nH+]c2cc(N)ccc21 9280462 167121984 /nfs/dbraw/zinc/12/19/84/167121984.db2.gz ZGJUWPDHPVBCIX-UHFFFAOYSA-N 1 1 175.235 2.029 50 0 in-vitro AEAAMO CC[N@@H+](C)Cc1ccccc1 1693775 167146390 /nfs/dbraw/zinc/14/63/90/167146390.db2.gz ABRGFZIXRKAUJS-UHFFFAOYSA-N 1 1 149.237 2.138 50 0 in-vitro AEAAMO CC[N@@H+](C)[C@@H](C)[C@@H](O)c1ccccc1 261 167146488 /nfs/dbraw/zinc/14/64/88/167146488.db2.gz IRVLBORJKFZWMI-CMPLNLGQSA-N 1 1 193.290 2.060 50 0 in-man AEAAMO CC[N@@H+](C)[C@@H](C)[C@H](O)c1ccccc1 1846418 167147375 /nfs/dbraw/zinc/14/73/75/167147375.db2.gz IRVLBORJKFZWMI-JQWIXIFHSA-N 1 1 193.290 2.060 50 0 world AEAAMO CC[N@@H+](C)[C@H](C)[C@H](O)c1ccccc1 5649583 167148784 /nfs/dbraw/zinc/14/87/84/167148784.db2.gz IRVLBORJKFZWMI-PWSUYJOCSA-N 1 1 193.290 2.060 50 0 in-man AEAAMO CC[N@@H+](C)[C@H](C)[C@@H](O)c1ccccc1 11679991 167149140 /nfs/dbraw/zinc/14/91/40/167149140.db2.gz IRVLBORJKFZWMI-ZYHUDNBSSA-N 1 1 193.290 2.060 50 0 in-man AEAAMO CCN(CC)C[C@@H]([NH3+])c1ccccc1 19230057 167166862 /nfs/dbraw/zinc/16/68/62/167166862.db2.gz XEIFQVOOARCSSS-GFCCVEGCSA-N 1 1 192.306 2.028 50 0 in-vitro AEAAMO CCN(CC)C[C@H]([NH3+])c1ccccc1 19230059 167169789 /nfs/dbraw/zinc/16/97/89/167169789.db2.gz XEIFQVOOARCSSS-LBPRGKRZSA-N 1 1 192.306 2.028 50 0 in-vitro AEAAMO CC[NH+](CC)[C@H](CN)c1cccs1 19795689 167173364 /nfs/dbraw/zinc/17/33/64/167173364.db2.gz BXFPJJOOGWGYJZ-SECBINFHSA-N 1 1 198.335 2.090 50 0 AEAAMO CCN(CC)[C@H](C[NH3+])c1ccccc1 95483746 167173899 /nfs/dbraw/zinc/17/38/99/167173899.db2.gz ZXCVEIVPQIPKIO-GFCCVEGCSA-N 1 1 192.306 2.028 50 0 AEAAMO CCN(CC)c1cccc(C)[nH+]1 90450199 167176889 /nfs/dbraw/zinc/17/68/89/167176889.db2.gz BHFANSXFGLZTLN-UHFFFAOYSA-N 1 1 164.252 2.236 50 0 AEAAMO CC[N@@H+](CCOC)Cc1ccccc1 48374229 167186998 /nfs/dbraw/zinc/18/69/98/167186998.db2.gz ZINRDSIWJCSTBA-UHFFFAOYSA-N 1 1 193.290 2.155 50 0 AEAAMO CC[N@@H+](CCOC)C1CCCCC1 58166920 167188783 /nfs/dbraw/zinc/18/87/83/167188783.db2.gz YEOPYIVQDOQBGU-UHFFFAOYSA-N 1 1 185.311 2.287 50 0 AEAAMO CC[N@H+]1CCC[C@H]1c1cccnc1 5422400 167206539 /nfs/dbraw/zinc/20/65/39/167206539.db2.gz VXSLBTSUIZUVFX-NSHDSACASA-N 1 1 176.263 2.238 50 0 in-vitro AEAAMO CC[N@H+]1CCC[C@@H]1c1cccnc1 6711368 167210059 /nfs/dbraw/zinc/21/00/59/167210059.db2.gz VXSLBTSUIZUVFX-LLVKDONJSA-N 1 1 176.263 2.238 50 0 in-vitro AEAAMO CC[N@H+]1CC[C@@H](c2ccccc2)C1 34530005 167220018 /nfs/dbraw/zinc/22/00/18/167220018.db2.gz XUCZDTFVTCPVRK-GFCCVEGCSA-N 1 1 175.275 2.496 50 0 AEAAMO CC[N@H+]1CC[C@H](c2ccccc2)C1 34530003 167222969 /nfs/dbraw/zinc/22/29/69/167222969.db2.gz XUCZDTFVTCPVRK-LBPRGKRZSA-N 1 1 175.275 2.496 50 0 AEAAMO CC[N@H+]1CCc2ccccc2C1 1646690 167225297 /nfs/dbraw/zinc/22/52/97/167225297.db2.gz VFCWGXGWQPTGNQ-UHFFFAOYSA-N 1 1 161.248 2.065 50 0 AEAAMO CC[NH2+]CCC[N@@H+](C)C1CCCCC1 19736983 167262649 /nfs/dbraw/zinc/26/26/49/167262649.db2.gz RUTCQQXZNLCDRZ-UHFFFAOYSA-N 1 1 198.354 2.251 50 0 AEAAMO CCOC(=[NH2+])c1cccc(C)c1 37928002 167317133 /nfs/dbraw/zinc/31/71/33/167317133.db2.gz JGUWYURMSOAHCP-UHFFFAOYSA-N 1 1 163.220 2.357 50 0 AEAAMO CCOC(=[NH2+])Cc1ccccc1 100085142 167317465 /nfs/dbraw/zinc/31/74/65/167317465.db2.gz WOSCONIPQYKXMP-UHFFFAOYSA-N 1 1 163.220 2.243 50 0 AEAAMO CCOC(=[NH2+])c1ccccc1C 37927998 167318881 /nfs/dbraw/zinc/31/88/81/167318881.db2.gz FBVQYWXABNMMBU-UHFFFAOYSA-N 1 1 163.220 2.357 50 0 AEAAMO CCOC(=[NH2+])c1ccccc1 100005648 167318934 /nfs/dbraw/zinc/31/89/34/167318934.db2.gz CQBWPUJYGMSGDU-UHFFFAOYSA-N 1 1 149.193 2.048 50 0 AEAAMO CCOC(=[NH2+])c1ccc(C)cc1 37928000 167319585 /nfs/dbraw/zinc/31/95/85/167319585.db2.gz AVQGYIBTEOOAHF-UHFFFAOYSA-N 1 1 163.220 2.357 50 0 AEAAMO C[NH+](C)C(C)(C)C(=O)c1ccccc1 71773047 167828571 /nfs/dbraw/zinc/82/85/71/167828571.db2.gz KKHXIMPKTLEIIX-UHFFFAOYSA-N 1 1 191.274 2.210 50 0 AEAAMO CNc1[nH+]ccc2ccccc12 39119730 168072665 /nfs/dbraw/zinc/07/26/65/168072665.db2.gz BILUZSWZYDFPMN-UHFFFAOYSA-N 1 1 158.204 2.277 50 0 AEAAMO COC(=[NH2+])c1c[nH]c2ccccc12 39251510 168077237 /nfs/dbraw/zinc/07/72/37/168077237.db2.gz DJYCPSULZRWRJK-UHFFFAOYSA-N 1 1 174.203 2.140 50 0 AEAAMO COCC[N@@H+](C)C1CCCCCC1 58196121 168158766 /nfs/dbraw/zinc/15/87/66/168158766.db2.gz ZATLDJIKDZWWSV-UHFFFAOYSA-N 1 1 185.311 2.287 50 0 AEAAMO COCC[N@@H+](C)Cc1sccc1C 58151634 168159306 /nfs/dbraw/zinc/15/93/06/168159306.db2.gz WUNXKUJETKQHGN-UHFFFAOYSA-N 1 1 199.319 2.135 50 0 AEAAMO COCC[N@H+]1CCC[C@@H]2CCCC[C@@H]21 40013619 168161817 /nfs/dbraw/zinc/16/18/17/168161817.db2.gz UMRSOSLEDUQYAD-RYUDHWBXSA-N 1 1 197.322 2.287 50 0 AEAAMO COCC[N@H+]1CCC[C@@H]2CCCC[C@H]21 334152003 168161820 /nfs/dbraw/zinc/16/18/20/168161820.db2.gz UMRSOSLEDUQYAD-NWDGAFQWSA-N 1 1 197.322 2.287 50 0 AEAAMO COCC[N@H+]1CCC[C@H]2CCCC[C@@H]21 40013617 168162912 /nfs/dbraw/zinc/16/29/12/168162912.db2.gz UMRSOSLEDUQYAD-NEPJUHHUSA-N 1 1 197.322 2.287 50 0 AEAAMO COCC[N@H+]1CCC[C@H]2CCCC[C@H]21 334152004 168165023 /nfs/dbraw/zinc/16/50/23/168165023.db2.gz UMRSOSLEDUQYAD-VXGBXAGGSA-N 1 1 197.322 2.287 50 0 AEAAMO COc1cc(C)[nH+]c2ccc(N)cc12 34476186 168232203 /nfs/dbraw/zinc/23/22/03/168232203.db2.gz HJGREUUTQZOVTH-UHFFFAOYSA-N 1 1 188.230 2.134 50 0 AEAAMO COc1ccc2cc(C)c(N)[nH+]c2c1 32099235 168265276 /nfs/dbraw/zinc/26/52/76/168265276.db2.gz WBLHMNLNMGJYDE-UHFFFAOYSA-N 1 1 188.230 2.134 50 0 AEAAMO COc1cccc2c(N)c(C)c[nH+]c12 97053815 168273761 /nfs/dbraw/zinc/27/37/61/168273761.db2.gz HNYJDSVTOYNOLT-UHFFFAOYSA-N 1 1 188.230 2.134 50 0 in-vitro AEAAMO COc1cccc2c(N)cc(C)[nH+]c12 26440570 168274198 /nfs/dbraw/zinc/27/41/98/168274198.db2.gz WFHHZADQRAEVQU-UHFFFAOYSA-N 1 1 188.230 2.134 50 0 in-vitro AEAAMO COc1ccccc1[C@@H]1[NH2+]CCS1 53278361 168277580 /nfs/dbraw/zinc/27/75/80/168277580.db2.gz HJPJOKSJGDFDBQ-SNVBAGLBSA-N 1 1 195.287 2.030 50 0 AEAAMO COc1ccccc1[C@H]1[NH2+]CCS1 53278362 168278877 /nfs/dbraw/zinc/27/88/77/168278877.db2.gz HJPJOKSJGDFDBQ-JTQLQIEISA-N 1 1 195.287 2.030 50 0 AEAAMO CP(C)C[PH+](C)C 2522709 168289632 /nfs/dbraw/zinc/28/96/32/168289632.db2.gz MRNJHNUEBDGNEL-UHFFFAOYSA-N 1 1 136.115 2.427 50 0 AEAAMO CP(C)CC[PH+](C)C 59447694 168290167 /nfs/dbraw/zinc/29/01/67/168290167.db2.gz ZKWQSBFSGZJNFP-UHFFFAOYSA-N 1 1 150.142 2.469 50 0 in-vitro AEAAMO C[C@@H]([NH3+])c1nc(C2CCCCC2)no1 21512045 168371424 /nfs/dbraw/zinc/37/14/24/168371424.db2.gz BZZVOBFGQOVPFS-SSDOTTSWSA-N 1 1 195.266 2.137 50 0 in-vitro AEAAMO C[C@@H]([NH3+])c1nc2ccc(Cl)cc2[nH]1 11567885 168372276 /nfs/dbraw/zinc/37/22/76/168372276.db2.gz CJBPHHBATSLCHJ-RXMQYKEDSA-N 1 1 195.653 2.236 50 0 AEAAMO C[C@@H]([NH3+])c1ncc(-c2ccccc2)o1 11587047 168373388 /nfs/dbraw/zinc/37/33/88/168373388.db2.gz ZMYNPJZRCCAZCT-MRVPVSSYSA-N 1 1 188.230 2.361 50 0 in-vitro AEAAMO C[C@@H]([NH2+]C(C)(C)CN)c1ccccc1 57218618 168377483 /nfs/dbraw/zinc/37/74/83/168377483.db2.gz KQXCVPMSXIJIDD-SNVBAGLBSA-N 1 1 192.306 2.075 50 0 in-vitro AEAAMO C[C@H]1c2cc[nH]c2[C@H](C)C[N@H+]1C 5729944 168680150 /nfs/dbraw/zinc/68/01/50/168680150.db2.gz WVTOBSCFCZZSOE-SFYZADRCSA-N 1 1 164.252 2.125 50 0 AEAAMO Cc1oc(C[NH3+])nc1-c1ccccc1 19726752 169009252 /nfs/dbraw/zinc/00/92/52/169009252.db2.gz GJRLPDQRYCXOLJ-UHFFFAOYSA-N 1 1 188.230 2.109 50 0 AEAAMO Cn1c(C2CC2)[nH+]c2cc(N)ccc21 34838571 169030909 /nfs/dbraw/zinc/03/09/09/169030909.db2.gz LNTJHRYKXIOPJI-UHFFFAOYSA-N 1 1 187.246 2.033 50 0 in-vitro AEAAMO Cn1cc[nH+]c1[Si](C)(C)C(C)(C)C 169876769 169054164 /nfs/dbraw/zinc/05/41/64/169054164.db2.gz QXALJDVEKIUPAE-UHFFFAOYSA-N 1 1 196.370 2.136 50 0 AEAAMO N=C1NC(=[NH2+])c2cc3ccccc3cc21 2522737 169144887 /nfs/dbraw/zinc/14/48/87/169144887.db2.gz JAWNWEKHDFBPSG-UHFFFAOYSA-N 1 1 195.225 2.094 50 0 in-vitro AEAAMO [NH2+]=Cc1cc(Cl)ccc1O 4550397 169145357 /nfs/dbraw/zinc/14/53/57/169145357.db2.gz QPSBONMVNZJUMM-UHFFFAOYSA-N 1 1 155.584 2.043 50 0 AEAAMO [NH3+]C1(CN2CCCCC2)CCCCC1 32445510 169169400 /nfs/dbraw/zinc/16/94/00/169169400.db2.gz SLKVNNFZDPSITH-UHFFFAOYSA-N 1 1 196.338 2.134 50 0 in-vitro AEAAMO [NH3+]CC(=O)c1cc2ccccc2s1 34371795 169176570 /nfs/dbraw/zinc/17/65/70/169176570.db2.gz TZWANNUPQVSBLG-UHFFFAOYSA-N 1 1 191.255 2.043 50 0 in-vitro AEAAMO [NH3+]Cc1ccc(Nc2ccncc2)cc1 82638465 169223495 /nfs/dbraw/zinc/22/34/95/169223495.db2.gz RSKLQAKKLSQDJI-UHFFFAOYSA-N 1 1 199.257 2.284 50 0 AEAAMO [NH3+]Cc1nc2ccc3ccccc3c2[nH]1 5909108 169228695 /nfs/dbraw/zinc/22/86/95/169228695.db2.gz OLXCQAPSFQXYCE-UHFFFAOYSA-N 1 1 197.241 2.175 50 0 AEAAMO [NH3+][C@@H](c1ccccc1)c1nccs1 57217606 169249086 /nfs/dbraw/zinc/24/90/86/169249086.db2.gz RNIPFQCVVHTZST-VIFPVBQESA-N 1 1 190.271 2.191 50 0 AEAAMO N[C@@H]1CCC[N@H+](C2CCCCCC2)C1 19735497 169252363 /nfs/dbraw/zinc/25/23/63/169252363.db2.gz COVKJYPACMRCGA-LLVKDONJSA-N 1 1 196.338 2.132 50 0 in-vitro AEAAMO [NH3+][C@@H]1CCCN(C2CCCCCC2)C1 19735497 169252364 /nfs/dbraw/zinc/25/23/64/169252364.db2.gz COVKJYPACMRCGA-LLVKDONJSA-N 1 1 196.338 2.132 50 0 in-vitro AEAAMO [NH3+][C@H](c1ccccc1)c1nccs1 57217608 169269390 /nfs/dbraw/zinc/26/93/90/169269390.db2.gz RNIPFQCVVHTZST-SECBINFHSA-N 1 1 190.271 2.191 50 0 AEAAMO N[C@H]1CCC[N@H+](C2CCCCCC2)C1 19735498 169272761 /nfs/dbraw/zinc/27/27/61/169272761.db2.gz COVKJYPACMRCGA-NSHDSACASA-N 1 1 196.338 2.132 50 0 in-vitro AEAAMO [NH3+][C@H]1CCCN(C2CCCCCC2)C1 19735498 169272762 /nfs/dbraw/zinc/27/27/62/169272762.db2.gz COVKJYPACMRCGA-NSHDSACASA-N 1 1 196.338 2.132 50 0 in-vitro AEAAMO Nc1cc(-c2ccccc2)cc[nH+]1 330748 169284315 /nfs/dbraw/zinc/28/43/15/169284315.db2.gz BAOIJCGWLQNKOE-UHFFFAOYSA-N 1 1 170.215 2.331 50 0 in-vitro AEAAMO Nc1ccc(-c2c[nH+]c3n2CCC3)cc1 40539092 169290168 /nfs/dbraw/zinc/29/01/68/169290168.db2.gz RRMMCGMXQHDGEE-UHFFFAOYSA-N 1 1 199.257 2.079 50 0 AEAAMO Nc1ccc(CCc2ccccc2)c[nH+]1 74237681 169291105 /nfs/dbraw/zinc/29/11/05/169291105.db2.gz KYHSWNKQZCPYIJ-UHFFFAOYSA-N 1 1 198.269 2.449 50 0 AEAAMO Nc1ccc(NCc2ccccc2)[nH+]c1 19091159 169292245 /nfs/dbraw/zinc/29/22/45/169292245.db2.gz RXIMIBAZIQKSFF-UHFFFAOYSA-N 1 1 199.257 2.276 50 0 in-vitro AEAAMO Nc1ccc(N2CCCCCC2)c[nH+]1 19868123 169292418 /nfs/dbraw/zinc/29/24/18/169292418.db2.gz UFNLNXHNCSPGRT-UHFFFAOYSA-N 1 1 191.278 2.044 50 0 AEAAMO Nc1ccc(N2CCCCCC2)[nH+]c1 11757350 169292575 /nfs/dbraw/zinc/29/25/75/169292575.db2.gz OZECTFWTIKJUJU-UHFFFAOYSA-N 1 1 191.278 2.044 50 0 in-vitro AEAAMO Nc1ccc(NC2CCCC2)[nH+]c1 36047783 169292708 /nfs/dbraw/zinc/29/27/08/169292708.db2.gz JHLKMVHFZJPVIA-UHFFFAOYSA-N 1 1 177.251 2.018 50 0 in-vitro AEAAMO Nc1ccc2c(c1)[nH+]c1ccccn12 1421360 169294786 /nfs/dbraw/zinc/29/47/86/169294786.db2.gz FZUVQKSCAPPZEE-UHFFFAOYSA-N 1 1 183.214 2.070 50 0 AEAAMO Nc1ccc2[nH+]c3ccccn3c2c1 95923183 169295459 /nfs/dbraw/zinc/29/54/59/169295459.db2.gz HYGAHBMNSQAQQV-UHFFFAOYSA-N 1 1 183.214 2.070 50 0 AEAAMO Nc1cccc(CCc2ccccc2)[nH+]1 10339551 169296517 /nfs/dbraw/zinc/29/65/17/169296517.db2.gz YEFODTWJWGCYRV-UHFFFAOYSA-N 1 1 198.269 2.449 50 0 AEAAMO Nc1ccc[nH+]c1N1CCCCCC1 20317201 169299416 /nfs/dbraw/zinc/29/94/16/169299416.db2.gz DLQKPQFEDNKZME-UHFFFAOYSA-N 1 1 191.278 2.044 50 0 AEAAMO Nc1ccc[nH+]c1NC1CCCCC1 95875841 169299448 /nfs/dbraw/zinc/29/94/48/169299448.db2.gz QXLDNORQKZJMBV-UHFFFAOYSA-N 1 1 191.278 2.408 50 0 AEAAMO Nc1ccc[nH+]c1NC1CCCC1 20278632 169299616 /nfs/dbraw/zinc/29/96/16/169299616.db2.gz SANXETCZVGXRBH-UHFFFAOYSA-N 1 1 177.251 2.018 50 0 AEAAMO Nc1ccc[nH+]c1NCc1ccccc1 20278624 169300122 /nfs/dbraw/zinc/30/01/22/169300122.db2.gz SLCKILPMRGVCQV-UHFFFAOYSA-N 1 1 199.257 2.276 50 0 in-vitro AEAAMO Nc1cc[nH+]c2ccc(Cl)cc12 14988299 169300747 /nfs/dbraw/zinc/30/07/47/169300747.db2.gz ANAOKPHXXDXCAL-UHFFFAOYSA-N 1 1 178.622 2.470 50 0 in-vitro AEAAMO Nc1[nH+]cccc1Cc1ccccc1 34361418 169308875 /nfs/dbraw/zinc/30/88/75/169308875.db2.gz OSTHFNZESSVNEZ-UHFFFAOYSA-N 1 1 184.242 2.255 50 0 in-vitro AEAAMO Nc1[nH+]cccc1NC1CCCCC1 72190682 169309618 /nfs/dbraw/zinc/30/96/18/169309618.db2.gz CLWPVXLYGATKMF-UHFFFAOYSA-N 1 1 191.278 2.408 50 0 in-vitro AEAAMO Nc1[nH+]cccc1NCc1ccccc1 10339550 169310250 /nfs/dbraw/zinc/31/02/50/169310250.db2.gz MUKAGFLFIMVSQN-UHFFFAOYSA-N 1 1 199.257 2.276 50 0 in-vivo AEAAMO Nc1[nH+]cccc1NC1CCCC1 72482056 169310309 /nfs/dbraw/zinc/31/03/09/169310309.db2.gz IILMFGIHAQLZSE-UHFFFAOYSA-N 1 1 177.251 2.018 50 0 AEAAMO O=C1CCNc2c1c[nH+]c1ccccc21 519712 169374807 /nfs/dbraw/zinc/37/48/07/169374807.db2.gz PTMYWDHBZAMKMN-UHFFFAOYSA-N 1 1 198.225 2.233 50 0 biogenic,in-vitro AEAAMO O=C1C[C@@H]2CC[C@H](C1)[N@H+]2C1CCCC1 19089994 169381417 /nfs/dbraw/zinc/38/14/17/169381417.db2.gz SEQOWFVBIFCUEJ-PHIMTYICSA-N 1 1 193.290 2.125 50 0 AEAAMO OC[C@@H]1CCC[N@H+]1C1CCCCCC1 217713 169431239 /nfs/dbraw/zinc/43/12/39/169431239.db2.gz XORALHSMSCFBTA-LBPRGKRZSA-N 1 1 197.322 2.166 50 0 AEAAMO c1ccc2[nH+]c(NC3CC3)[nH]c2c1 15423861 169477688 /nfs/dbraw/zinc/47/76/88/169477688.db2.gz MZCXDCXTVKIIGU-UHFFFAOYSA-N 1 1 173.219 2.137 50 0 AEAAMO C[N@@H+]1CCc2[nH]c3ccccc3c2C1 3164285 171009392 /nfs/dbraw/zinc/00/93/92/171009392.db2.gz FYHWPFXPFFPQRT-UHFFFAOYSA-N 1 1 186.258 2.156 50 0 biogenic,in-vitro AEAAMO C[N@H+]1CCc2[nH]c3ccccc3c2C1 3164285 171009395 /nfs/dbraw/zinc/00/93/95/171009395.db2.gz FYHWPFXPFFPQRT-UHFFFAOYSA-N 1 1 186.258 2.156 50 0 biogenic,in-vitro AEAAMO Brc1c[nH]c2cc[nH+]cc12 14985672 171028769 /nfs/dbraw/zinc/02/87/69/171028769.db2.gz RCDKYXWNDBRDRE-UHFFFAOYSA-N 1 1 197.035 2.325 50 0 in-vitro AEAAMO CC[NH+](CC)[C@@H](CN)c1cccs1 19795687 171036134 /nfs/dbraw/zinc/03/61/34/171036134.db2.gz BXFPJJOOGWGYJZ-VIFPVBQESA-N 1 1 198.335 2.090 50 0 AEAAMO COc1ccc2c(C)cc(N)[nH+]c2c1 40450040 171081175 /nfs/dbraw/zinc/08/11/75/171081175.db2.gz QOJBDGRRLGLBEO-UHFFFAOYSA-N 1 1 188.230 2.134 50 0 AEAAMO Nc1c(-c2ccccc2)[nH+]cn1C1CC1 47843935 171094168 /nfs/dbraw/zinc/09/41/68/171094168.db2.gz JVKITWIKDJOCPX-UHFFFAOYSA-N 1 1 199.257 2.467 50 0 AEAAMO c1c[nH+]c(C2CCCC2)[nH]1 49584943 171094478 /nfs/dbraw/zinc/09/44/78/171094478.db2.gz WBENRQNFXWEFLX-UHFFFAOYSA-N 1 1 136.198 2.067 50 0 in-vitro AEAAMO Cc1ccccc1C(F)(F)C[NH3+] 72265804 171110689 /nfs/dbraw/zinc/11/06/89/171110689.db2.gz AQWKAFXECSSGFS-UHFFFAOYSA-N 1 1 171.190 2.046 50 0 in-vitro AEAAMO [NH3+]CC(F)(F)c1ccc(Cl)cc1 95764059 171139262 /nfs/dbraw/zinc/13/92/62/171139262.db2.gz FKSAXFLYFHIUDO-UHFFFAOYSA-N 1 1 191.608 2.391 50 0 in-vitro AEAAMO C[NH2+][C@H](CCc1ccccc1)C(F)F 87687494 325611746 /nfs/dbraw/zinc/61/17/46/325611746.db2.gz FJVXBUJMBPHYDV-SNVBAGLBSA-N 1 1 199.244 2.472 50 0 AEAAMO C[NH2+][C@@H](CCc1ccccc1)C(F)F 87687493 325611785 /nfs/dbraw/zinc/61/17/85/325611785.db2.gz FJVXBUJMBPHYDV-JTQLQIEISA-N 1 1 199.244 2.472 50 0 AEAAMO [NH3+]CC(F)(F)c1ccc(F)cc1F 131746381 325622934 /nfs/dbraw/zinc/62/29/34/325622934.db2.gz BIFCSELPDZIHTN-UHFFFAOYSA-N 1 1 193.143 2.015 50 0 in-vitro AEAAMO Cc1[nH]c2cc(C)c(C)cc2[nH+]1 31202 342924169 /nfs/dbraw/zinc/92/41/69/342924169.db2.gz AFNRMRFWCAJQGP-UHFFFAOYSA-N 1 1 160.220 2.488 50 0 AEAAMO CCC[N@@H+](CCO)C[C@@H]1CC=CCC1 41607 342924865 /nfs/dbraw/zinc/92/48/65/342924865.db2.gz ATFKDGVKKZUFCY-GFCCVEGCSA-N 1 1 197.322 2.047 50 0 AEAAMO C[C@H]1C[N@H+](C2CCCCC2)CCC1=O 129236 342927835 /nfs/dbraw/zinc/92/78/35/342927835.db2.gz SHFOBFYCUAWAOO-JTQLQIEISA-N 1 1 195.306 2.230 50 0 AEAAMO Cc1[nH+]ccn1Cc1ccccc1 156633 342929368 /nfs/dbraw/zinc/92/93/68/342929368.db2.gz FBHPRUXJQNWTEW-UHFFFAOYSA-N 1 1 172.231 2.240 50 0 in-vivo AEAAMO CC1CCC([N@H+]2CCC[C@H]2CO)CC1 217504 342931644 /nfs/dbraw/zinc/93/16/44/342931644.db2.gz XFLXUPIJACULKK-MCIGGMRASA-N 1 1 197.322 2.022 50 0 AEAAMO Cc1cc(C)c2ccc(N)[nH+]c2c1O 235876 342932073 /nfs/dbraw/zinc/93/20/73/342932073.db2.gz YWPKMBRQRWADNC-UHFFFAOYSA-N 1 1 188.230 2.139 50 0 AEAAMO Cc1cn2c3ccccc3n(C)c2[nH+]1 349592 342934890 /nfs/dbraw/zinc/93/48/90/342934890.db2.gz DOOLMIOTDTWEMD-UHFFFAOYSA-N 1 1 185.230 2.134 50 0 AEAAMO Cc1ccc(C[NH2+]Cc2ccco2)o1 385599 342935636 /nfs/dbraw/zinc/93/56/36/342935636.db2.gz BMSWTCZZXWQCFU-UHFFFAOYSA-N 1 1 191.230 2.471 50 0 in-vitro AEAAMO Cc1cc(C)c([C@@H](C)O)c(C)[nH+]1 394554 342936954 /nfs/dbraw/zinc/93/69/54/342936954.db2.gz JMDOBOOXBSVQLV-SECBINFHSA-N 1 1 165.236 2.060 50 0 AEAAMO Cc1cc(C)c([C@H](C)O)c(C)[nH+]1 394555 342937032 /nfs/dbraw/zinc/93/70/32/342937032.db2.gz JMDOBOOXBSVQLV-VIFPVBQESA-N 1 1 165.236 2.060 50 0 AEAAMO CCc1cc(C)c(O)c(CC)[nH+]1 493525 342940114 /nfs/dbraw/zinc/94/01/14/342940114.db2.gz OJTCDHYFBRLNIN-UHFFFAOYSA-N 1 1 165.236 2.220 50 0 AEAAMO C[N@H+]1CCCC[C@@H]1c1cccnc1 517558 342940284 /nfs/dbraw/zinc/94/02/84/342940284.db2.gz WHAIHNKQZOMXJJ-LLVKDONJSA-N 1 1 176.263 2.238 50 0 biogenic,in-vitro AEAAMO C[N@H+]1CCc2cccc(Cl)c2CC1 900633 342942042 /nfs/dbraw/zinc/94/20/42/342942042.db2.gz RSRUDTPYRBLHEO-UHFFFAOYSA-N 1 1 195.693 2.370 50 0 in-vivo AEAAMO C[N@@H+]1CC=C(c2ccccc2)CC1 968184 342942342 /nfs/dbraw/zinc/94/23/42/342942342.db2.gz PLRACCBDVIHHLZ-UHFFFAOYSA-N 1 1 173.259 2.406 50 0 in-vivo AEAAMO Cc1ccc(C)c(C)[nH+]1 967173 342942492 /nfs/dbraw/zinc/94/24/92/342942492.db2.gz UTBIMNXEDGNJFE-UHFFFAOYSA-N 1 1 121.183 2.007 50 0 AEAAMO C[C@H]1C[N@@H+](C)[C@H](C)c2cc[nH]c21 1044332 342943160 /nfs/dbraw/zinc/94/31/60/342943160.db2.gz WVTOBSCFCZZSOE-JGVFFNPUSA-N 1 1 164.252 2.125 50 0 AEAAMO Cc1cc(N)[nH+]c2ccccc12 1646696 342954043 /nfs/dbraw/zinc/95/40/43/342954043.db2.gz LAKQBTPNPXHTNB-UHFFFAOYSA-N 1 1 158.204 2.125 50 0 in-vitro AEAAMO C[N@@H+]1CC=C(c2ccc(O)cc2)CC1 1706757 342961047 /nfs/dbraw/zinc/96/10/47/342961047.db2.gz GIGCUVKCMPXMAZ-UHFFFAOYSA-N 1 1 189.258 2.111 50 0 AEAAMO CCCCc1ccc2[nH+]c(N)[nH]c2c1 2034559 342967879 /nfs/dbraw/zinc/96/78/79/342967879.db2.gz DDILIJVAQMXPMR-UHFFFAOYSA-N 1 1 189.262 2.488 50 0 AEAAMO C[N@H+]1CC[C@@H](c2ccccc2)C1 2391295 342972151 /nfs/dbraw/zinc/97/21/51/342972151.db2.gz YDNBZEZHOYJIKQ-LLVKDONJSA-N 1 1 161.248 2.106 50 0 AEAAMO C[N@H+]1CC[C@H](c2ccccc2)C1 2391300 342972403 /nfs/dbraw/zinc/97/24/03/342972403.db2.gz YDNBZEZHOYJIKQ-NSHDSACASA-N 1 1 161.248 2.106 50 0 in-vitro AEAAMO CCCC[N@@H+](C)C1CCN(CC)CC1 2499038 342972469 /nfs/dbraw/zinc/97/24/69/342972469.db2.gz DCOHWNATZOGSIB-UHFFFAOYSA-N 1 1 198.354 2.203 50 0 AEAAMO Cc1ccc([C@H]2CCC[N@@H+]2C)cn1 2526416 342974240 /nfs/dbraw/zinc/97/42/40/342974240.db2.gz SWNIAVIKMKSDBJ-LLVKDONJSA-N 1 1 176.263 2.157 50 0 in-vitro AEAAMO Cc1cc(NN)c2cccc(C)c2[nH+]1 2564396 342977185 /nfs/dbraw/zinc/97/71/85/342977185.db2.gz XDMSDOXCZHKTDD-UHFFFAOYSA-N 1 1 187.246 2.137 50 0 in-vitro AEAAMO CC(C)[N@@H+](C)C(C)(C)C 2564783 342977375 /nfs/dbraw/zinc/97/73/75/342977375.db2.gz WYLLBTPEHIVUKV-UHFFFAOYSA-N 1 1 129.247 2.125 50 0 AEAAMO Cc1cc[nH+]c2cc(N)ccc12 3641341 342983218 /nfs/dbraw/zinc/98/32/18/342983218.db2.gz MEWHVQCJPFDWIO-UHFFFAOYSA-N 1 1 158.204 2.125 50 0 in-vitro AEAAMO CCC[N@@H+](CCO)C[C@H]1CC=CCC1 3684095 342983665 /nfs/dbraw/zinc/98/36/65/342983665.db2.gz ATFKDGVKKZUFCY-LBPRGKRZSA-N 1 1 197.322 2.047 50 0 AEAAMO Cc1nc(C[NH+]2CCCCC2)cs1 3888211 342986138 /nfs/dbraw/zinc/98/61/38/342986138.db2.gz WMNWJJGONMPIRP-UHFFFAOYSA-N 1 1 196.319 2.437 50 0 AEAAMO Cc1cc([NH+]2CCCC2)ccc1N 3887974 342986195 /nfs/dbraw/zinc/98/61/95/342986195.db2.gz VRJYOMHGXWVGNA-UHFFFAOYSA-N 1 1 176.263 2.177 50 0 in-vitro AEAAMO C[C@H]1C(=O)CC[N@@H+](C(C)(C)C)[C@@H]1C 4127216 342987674 /nfs/dbraw/zinc/98/76/74/342987674.db2.gz IIDIYWNNDKQFOZ-RKDXNWHRSA-N 1 1 183.295 2.084 50 0 AEAAMO CCCC[C@]1(O)C[C@@H](C)[N@@H+](C)C[C@@H]1C 4611544 342993612 /nfs/dbraw/zinc/99/36/12/342993612.db2.gz PPZFTLDTFSBLGL-TUAOUCFPSA-N 1 1 199.338 2.268 50 0 AEAAMO Cc1[nH]c2cc(C)c(O)c(C)c2[nH+]1 5401884 343002323 /nfs/dbraw/zinc/00/23/23/343002323.db2.gz YWRGTBMBSBRLRH-UHFFFAOYSA-N 1 1 176.219 2.194 50 0 AEAAMO Cc1c[nH+]cc(C)c1C 5420334 343002631 /nfs/dbraw/zinc/00/26/31/343002631.db2.gz VCMUWBCBVPWJPS-UHFFFAOYSA-N 1 1 121.183 2.007 50 0 in-vitro AEAAMO C[N@H+]1CCC[C@@H]2CCCC[C@@H]21 5699435 343006653 /nfs/dbraw/zinc/00/66/53/343006653.db2.gz AAARTTJTRNAYHQ-UWVGGRQHSA-N 1 1 153.269 2.271 50 0 AEAAMO Cc1cc(N)ccc1[NH+]1CCCC1 5931894 343009869 /nfs/dbraw/zinc/00/98/69/343009869.db2.gz HXGBHCCAZHQXQV-UHFFFAOYSA-N 1 1 176.263 2.177 50 0 in-vitro AEAAMO C[N@H+]1CCC[C@@H]2CCCC[C@H]21 5966484 343010936 /nfs/dbraw/zinc/01/09/36/343010936.db2.gz AAARTTJTRNAYHQ-VHSXEESVSA-N 1 1 153.269 2.271 50 0 AEAAMO Cc1ncccc1[C@@H]1CCC[N@@H+]1C 6389835 343014350 /nfs/dbraw/zinc/01/43/50/343014350.db2.gz VNCAJINVSUVLQL-NSHDSACASA-N 1 1 176.263 2.157 50 0 in-vitro AEAAMO Cc1cncc([C@@H]2CCC[N@@H+]2C)c1 6792927 343016378 /nfs/dbraw/zinc/01/63/78/343016378.db2.gz WPPLPODBERCBRQ-NSHDSACASA-N 1 1 176.263 2.157 50 0 in-vitro AEAAMO Cc1cncc([C@H]2CCC[N@@H+]2C)c1 6792930 343016525 /nfs/dbraw/zinc/01/65/25/343016525.db2.gz WPPLPODBERCBRQ-LLVKDONJSA-N 1 1 176.263 2.157 50 0 in-vitro AEAAMO Cc1cc[nH+]c(NCc2cccnc2)c1 8701009 343019917 /nfs/dbraw/zinc/01/99/17/343019917.db2.gz HSSNXQNQTXKAPY-UHFFFAOYSA-N 1 1 199.257 2.397 50 0 AEAAMO CN(C)CCC[NH2+]CC1CCCCC1 10435620 343022150 /nfs/dbraw/zinc/02/21/50/343022150.db2.gz XDQOFEVLEOMQTJ-UHFFFAOYSA-N 1 1 198.354 2.108 50 0 AEAAMO C[C@H]([NH3+])c1nc2ccc(Cl)cc2[nH]1 11567886 343022492 /nfs/dbraw/zinc/02/24/92/343022492.db2.gz CJBPHHBATSLCHJ-YFKPBYRVSA-N 1 1 195.653 2.236 50 0 AEAAMO Cc1ccc(-c2cnc(C[NH3+])o2)cc1 11586984 343022915 /nfs/dbraw/zinc/02/29/15/343022915.db2.gz KHNHSJOUAATFPQ-UHFFFAOYSA-N 1 1 188.230 2.109 50 0 in-vitro AEAAMO C[N@@H+](CCCCO)C1CCCCC1 12403779 343030521 /nfs/dbraw/zinc/03/05/21/343030521.db2.gz YRRULSXBQVBJAR-UHFFFAOYSA-N 1 1 185.311 2.023 50 0 in-vitro AEAAMO C[C@H]1C[N@@H+](C)[C@@H](C)c2cc[nH]c21 13468146 343035380 /nfs/dbraw/zinc/03/53/80/343035380.db2.gz WVTOBSCFCZZSOE-YUMQZZPRSA-N 1 1 164.252 2.125 50 0 AEAAMO Cc1cc(C2CC2)cc(CCCO)[nH+]1 15782010 343042641 /nfs/dbraw/zinc/04/26/41/343042641.db2.gz GLBPVXSUBOWGOH-UHFFFAOYSA-N 1 1 191.274 2.192 50 0 AEAAMO CCC[N@H+]1CCCC[C@H]1C 15781588 343042742 /nfs/dbraw/zinc/04/27/42/343042742.db2.gz MRVKZWJOSLLFML-SECBINFHSA-N 1 1 141.258 2.271 50 0 AEAAMO CCC[N@H+]1CCCC[C@@H]1C 15781586 343042786 /nfs/dbraw/zinc/04/27/86/343042786.db2.gz MRVKZWJOSLLFML-VIFPVBQESA-N 1 1 141.258 2.271 50 0 AEAAMO Cc1cc(C)[nH+]c(C)c1 15858174 343042970 /nfs/dbraw/zinc/04/29/70/343042970.db2.gz BWZVCCNYKMEVEX-UHFFFAOYSA-N 1 1 121.183 2.007 50 0 in-vitro AEAAMO CC(C)c1noc([C@H]2CCCC[NH2+]2)n1 19089640 343049756 /nfs/dbraw/zinc/04/97/56/343049756.db2.gz QSFLIDKBFXPPIK-MRVPVSSYSA-N 1 1 195.266 2.008 50 0 in-vitro AEAAMO CC(C)c1noc([C@@H]2CCCC[NH2+]2)n1 19089637 343049798 /nfs/dbraw/zinc/04/97/98/343049798.db2.gz QSFLIDKBFXPPIK-QMMMGPOBSA-N 1 1 195.266 2.008 50 0 in-vitro AEAAMO C[N@H+](C1CCCCC1)C1CCNCC1 19437779 343055009 /nfs/dbraw/zinc/05/50/09/343055009.db2.gz HKZNMTVJBSCTBY-UHFFFAOYSA-N 1 1 196.338 2.003 50 0 AEAAMO C[N@@H+](C1CCCCC1)C1CCNCC1 19437779 343055011 /nfs/dbraw/zinc/05/50/11/343055011.db2.gz HKZNMTVJBSCTBY-UHFFFAOYSA-N 1 1 196.338 2.003 50 0 AEAAMO CCC[NH+](CCC)C[C@H]1CCCCN1 19441863 343055733 /nfs/dbraw/zinc/05/57/33/343055733.db2.gz JECMDTMOQOVPIU-GFCCVEGCSA-N 1 1 198.354 2.251 50 0 AEAAMO CCC[NH+](CCC)C[C@@H]1CCCCN1 19441862 343055885 /nfs/dbraw/zinc/05/58/85/343055885.db2.gz JECMDTMOQOVPIU-LBPRGKRZSA-N 1 1 198.354 2.251 50 0 AEAAMO C[C@H]1CCC[C@@H](C)[N@H+]1CCCCO 19737130 343060084 /nfs/dbraw/zinc/06/00/84/343060084.db2.gz PXKHKDPKKROFIS-PHIMTYICSA-N 1 1 185.311 2.022 50 0 AEAAMO CCCN(CCC)c1[nH+]cccc1N 20317263 343071875 /nfs/dbraw/zinc/07/18/75/343071875.db2.gz RPVZLYRKLVRUEY-UHFFFAOYSA-N 1 1 193.294 2.290 50 0 AEAAMO Cc1ccc(NCC(C)C)[nH+]c1 20558567 343074318 /nfs/dbraw/zinc/07/43/18/343074318.db2.gz IHFZHFDOWJQUPF-UHFFFAOYSA-N 1 1 164.252 2.458 50 0 AEAAMO C[C@H]([NH3+])c1nc(C2CCCCC2)no1 21512046 343075710 /nfs/dbraw/zinc/07/57/10/343075710.db2.gz BZZVOBFGQOVPFS-ZETCQYMHSA-N 1 1 195.266 2.137 50 0 in-vitro AEAAMO CCCCc1cccc(N)[nH+]1 21982414 343076977 /nfs/dbraw/zinc/07/69/77/343076977.db2.gz DYUWACXYDOBYEN-UHFFFAOYSA-N 1 1 150.225 2.006 50 0 in-vitro AEAAMO C[C@H]1[C@H](c2ccccc2)OCC[N@@H+]1C 22010387 343077558 /nfs/dbraw/zinc/07/75/58/343077558.db2.gz MFOCDFTXLCYLKU-CMPLNLGQSA-N 1 1 191.274 2.078 50 0 fda AEAAMO C[C@H]1[C@H](c2ccccc2)OCC[N@H+]1C 22010387 343077559 /nfs/dbraw/zinc/07/75/59/343077559.db2.gz MFOCDFTXLCYLKU-CMPLNLGQSA-N 1 1 191.274 2.078 50 0 fda AEAAMO C[C@H]1C[N@@H+](C(C)(C)C)[C@@H](C)CC1=O 22205471 343080578 /nfs/dbraw/zinc/08/05/78/343080578.db2.gz XUNSWMLOUXQOJP-IUCAKERBSA-N 1 1 183.295 2.084 50 0 AEAAMO C[C@H]1CC(=O)[C@H](C)C[N@H+]1C(C)(C)C 22205477 343080855 /nfs/dbraw/zinc/08/08/55/343080855.db2.gz XUNSWMLOUXQOJP-BDAKNGLRSA-N 1 1 183.295 2.084 50 0 AEAAMO C[C@H]1C[N@@H+](C(C)(C)C)[C@H](C)CC1=O 22205468 343080890 /nfs/dbraw/zinc/08/08/90/343080890.db2.gz XUNSWMLOUXQOJP-DTWKUNHWSA-N 1 1 183.295 2.084 50 0 AEAAMO Cc1[nH]c2ccc(C)c(C)c2[nH+]1 27993615 343091435 /nfs/dbraw/zinc/09/14/35/343091435.db2.gz MQOSRBNWLNRDOU-UHFFFAOYSA-N 1 1 160.220 2.488 50 0 AEAAMO CC[C@@H]1CCCC[N@@H+]1C1CCNCC1 31992560 343095223 /nfs/dbraw/zinc/09/52/23/343095223.db2.gz WKZIMNAVEOJMLB-LLVKDONJSA-N 1 1 196.338 2.003 50 0 AEAAMO CC[C@H]1CCCC[N@@H+]1C1CCNCC1 31992562 343095399 /nfs/dbraw/zinc/09/53/99/343095399.db2.gz WKZIMNAVEOJMLB-NSHDSACASA-N 1 1 196.338 2.003 50 0 AEAAMO CC[C@H]1CCCC[N@H+]1C1CCNCC1 31992562 343095400 /nfs/dbraw/zinc/09/54/00/343095400.db2.gz WKZIMNAVEOJMLB-NSHDSACASA-N 1 1 196.338 2.003 50 0 AEAAMO C[N@H+]1CCC[C@H]2CCCC[C@H]21 32302707 343102202 /nfs/dbraw/zinc/10/22/02/343102202.db2.gz AAARTTJTRNAYHQ-NXEZZACHSA-N 1 1 153.269 2.271 50 0 AEAAMO C[C@H]1CCCC[N@H+]1Cc1ccncc1 32627099 343102713 /nfs/dbraw/zinc/10/27/13/343102713.db2.gz DPAXLMQSSWVKQW-NSHDSACASA-N 1 1 190.290 2.456 50 0 in-vitro AEAAMO C[N@H+]1Cc2ccccc2C(C)(C)C1 34791142 343125114 /nfs/dbraw/zinc/12/51/14/343125114.db2.gz NXWCADWOSRWCSA-UHFFFAOYSA-N 1 1 175.275 2.410 50 0 AEAAMO Cc1cc2oc(C[NH3+])nc2cc1Cl 34924884 343125655 /nfs/dbraw/zinc/12/56/55/343125655.db2.gz WZTVPCSBTRIJSI-UHFFFAOYSA-N 1 1 196.637 2.248 50 0 in-vitro AEAAMO CC(C)[N@H+](C)CC(=O)c1ccccc1 34989672 343127088 /nfs/dbraw/zinc/12/70/88/343127088.db2.gz CAIXDFPFWPNOKF-UHFFFAOYSA-N 1 1 191.274 2.210 50 0 AEAAMO CC(C)[N@@H+](C)CC(=O)c1ccccc1 34989672 343127091 /nfs/dbraw/zinc/12/70/91/343127091.db2.gz CAIXDFPFWPNOKF-UHFFFAOYSA-N 1 1 191.274 2.210 50 0 AEAAMO CCCC[N@H+]1Cc2cccc(N)c2C1 36683453 343148072 /nfs/dbraw/zinc/14/80/72/343148072.db2.gz MZJPCZPYCHIABC-UHFFFAOYSA-N 1 1 190.290 2.385 50 0 in-vitro AEAAMO CCCC[N@H+]1Cc2ccc(N)cc2C1 36683452 343148233 /nfs/dbraw/zinc/14/82/33/343148233.db2.gz AZIHCNZTNDHDQH-UHFFFAOYSA-N 1 1 190.290 2.385 50 0 in-vitro AEAAMO C[C@H]1CCCC[N@H+]1C1(CN)CCCC1 37008914 343157427 /nfs/dbraw/zinc/15/74/27/343157427.db2.gz ZVSMNJRHMJYPIX-NSHDSACASA-N 1 1 196.338 2.132 50 0 in-vitro AEAAMO C[N@@H+](Cc1ccc(Cl)nc1)C1CC1 37081095 343158479 /nfs/dbraw/zinc/15/84/79/343158479.db2.gz LNLTZMGDKDERSX-UHFFFAOYSA-N 1 1 196.681 2.329 50 0 in-vitro AEAAMO CC[C@@H]1CCCC[N@@H+]1[C@@H]1CCCNC1 37246899 343164199 /nfs/dbraw/zinc/16/41/99/343164199.db2.gz BRUXPGUKBGQGAT-VXGBXAGGSA-N 1 1 196.338 2.003 50 0 AEAAMO CC[C@@H]1CCCC[N@H+]1[C@@H]1CCCNC1 37246899 343164201 /nfs/dbraw/zinc/16/42/01/343164201.db2.gz BRUXPGUKBGQGAT-VXGBXAGGSA-N 1 1 196.338 2.003 50 0 AEAAMO C[N@H+](C1CCCCC1)[C@@H]1CCCNC1 37246775 343164217 /nfs/dbraw/zinc/16/42/17/343164217.db2.gz KYVIWCAXQJCYPZ-GFCCVEGCSA-N 1 1 196.338 2.003 50 0 AEAAMO C[N@H+](C1CCCCC1)[C@H]1CCCNC1 37246777 343164237 /nfs/dbraw/zinc/16/42/37/343164237.db2.gz KYVIWCAXQJCYPZ-LBPRGKRZSA-N 1 1 196.338 2.003 50 0 AEAAMO C[N@@H+](C1CCCCC1)[C@H]1CCCNC1 37246777 343164239 /nfs/dbraw/zinc/16/42/39/343164239.db2.gz KYVIWCAXQJCYPZ-LBPRGKRZSA-N 1 1 196.338 2.003 50 0 AEAAMO Cc1ccc(C(=O)[C@@H](C)[NH+](C)C)cc1 37333646 343165422 /nfs/dbraw/zinc/16/54/22/343165422.db2.gz FXLSIGLYVVJURY-SNVBAGLBSA-N 1 1 191.274 2.128 50 0 in-vitro AEAAMO Cc1ccc(C(=O)[C@H](C)[NH+](C)C)cc1 37333648 343165444 /nfs/dbraw/zinc/16/54/44/343165444.db2.gz FXLSIGLYVVJURY-JTQLQIEISA-N 1 1 191.274 2.128 50 0 in-vitro AEAAMO Cc1cc(NCC(C)C)nc(C)[nH+]1 37498416 343172118 /nfs/dbraw/zinc/17/21/18/343172118.db2.gz VWMQNBSOCPVOIJ-UHFFFAOYSA-N 1 1 179.267 2.161 50 0 AEAAMO CCC[N@@H+](C)C[C@H](O)c1ccccc1 37693942 343175201 /nfs/dbraw/zinc/17/52/01/343175201.db2.gz KIPKIWWUICXYSM-LBPRGKRZSA-N 1 1 193.290 2.062 50 0 AEAAMO CCC[N@@H+](C)C[C@@H](O)c1ccccc1 37693943 343175243 /nfs/dbraw/zinc/17/52/43/343175243.db2.gz KIPKIWWUICXYSM-GFCCVEGCSA-N 1 1 193.290 2.062 50 0 AEAAMO C[NH2+]C1(CN2CCCC2)CCCCC1 38202335 343185428 /nfs/dbraw/zinc/18/54/28/343185428.db2.gz PLNXZYFWDLFUPA-UHFFFAOYSA-N 1 1 196.338 2.005 50 0 in-vitro AEAAMO CC[C@H](C)NCC[NH2+]C1CCCCC1 39712263 343214093 /nfs/dbraw/zinc/21/40/93/343214093.db2.gz NVZOBRQHIZYAPZ-NSHDSACASA-N 1 1 198.354 2.297 50 0 AEAAMO CC[C@H](C)[NH2+]CCNC1CCCCC1 39712263 343214094 /nfs/dbraw/zinc/21/40/94/343214094.db2.gz NVZOBRQHIZYAPZ-NSHDSACASA-N 1 1 198.354 2.297 50 0 AEAAMO CCCCNCC[NH2+]C1CCCCC1 39712880 343214144 /nfs/dbraw/zinc/21/41/44/343214144.db2.gz FUDYXVRDAACWHW-UHFFFAOYSA-N 1 1 198.354 2.298 50 0 AEAAMO Cc1cc(C[NH+]2CCC(C)CC2)no1 39985805 343214688 /nfs/dbraw/zinc/21/46/88/343214688.db2.gz IEFAEISXOSIJBS-UHFFFAOYSA-N 1 1 194.278 2.215 50 0 AEAAMO Cc1cc(C[N@@H+]2CCCC[C@H]2C)on1 40013575 343214743 /nfs/dbraw/zinc/21/47/43/343214743.db2.gz OHZQMYKXUKUHGL-SNVBAGLBSA-N 1 1 194.278 2.357 50 0 AEAAMO Cc1cc(C[N@@H+]2CCC[C@@H](C)C2)on1 40013567 343214792 /nfs/dbraw/zinc/21/47/92/343214792.db2.gz SUOJFBJOAUTTOI-SECBINFHSA-N 1 1 194.278 2.215 50 0 AEAAMO Cc1cc(C[N@@H+]2CCCC[C@@H]2C)on1 40013573 343214845 /nfs/dbraw/zinc/21/48/45/343214845.db2.gz OHZQMYKXUKUHGL-JTQLQIEISA-N 1 1 194.278 2.357 50 0 AEAAMO Cc1cc(C[N@@H+]2CCC[C@H](C)C2)no1 39985793 343214886 /nfs/dbraw/zinc/21/48/86/343214886.db2.gz FKIOCZKGKVNSNW-VIFPVBQESA-N 1 1 194.278 2.215 50 0 AEAAMO Cc1cc(C[N@@H+]2CCCC[C@H]2C)no1 39985826 343214976 /nfs/dbraw/zinc/21/49/76/343214976.db2.gz OXNZQDHNVHQVQX-SECBINFHSA-N 1 1 194.278 2.357 50 0 AEAAMO Cc1cc(C[N@@H+]2CCC[C@@H](C)C2)no1 39985794 343214989 /nfs/dbraw/zinc/21/49/89/343214989.db2.gz FKIOCZKGKVNSNW-SECBINFHSA-N 1 1 194.278 2.215 50 0 AEAAMO CCCCn1c[nH+]c2cc(N)ccc21 40162963 343215473 /nfs/dbraw/zinc/21/54/73/343215473.db2.gz ZHLIYHTXCMFVOS-UHFFFAOYSA-N 1 1 189.262 2.419 50 0 in-vitro AEAAMO Cc1[nH+]ccn1Cc1ccccc1F 41204960 343232370 /nfs/dbraw/zinc/23/23/70/343232370.db2.gz ARVURGWKGMCYKA-UHFFFAOYSA-N 1 1 190.221 2.379 50 0 AEAAMO Cc1ccc[nH+]c1NCC(F)(F)F 51040869 343288213 /nfs/dbraw/zinc/28/82/13/343288213.db2.gz DADIFWWQUBOKIO-UHFFFAOYSA-N 1 1 190.168 2.364 50 0 in-vitro AEAAMO C[C@H]([NH2+]C(C)(C)CN)c1ccccc1 57218617 343336795 /nfs/dbraw/zinc/33/67/95/343336795.db2.gz KQXCVPMSXIJIDD-JTQLQIEISA-N 1 1 192.306 2.075 50 0 in-vitro AEAAMO CCCCCc1[nH]cc[nH+]1 60148633 343351070 /nfs/dbraw/zinc/35/10/70/343351070.db2.gz CHZUJMWAUOTJFG-UHFFFAOYSA-N 1 1 138.214 2.142 50 0 AEAAMO Cc1c[nH+]c2cc(N)ccc2c1 60283604 343353057 /nfs/dbraw/zinc/35/30/57/343353057.db2.gz UVRSQUYBSAOHLL-UHFFFAOYSA-N 1 1 158.204 2.125 50 0 AEAAMO C[N@@H+]1[C@H](C(C)(C)C)OCC1(C)C 71773337 343557579 /nfs/dbraw/zinc/55/75/79/343557579.db2.gz SQHFTLCBKHQWQE-QMMMGPOBSA-N 1 1 171.284 2.099 50 0 AEAAMO C[N@H+]1[C@H](C(C)(C)C)OCC1(C)C 71773337 343557580 /nfs/dbraw/zinc/55/75/80/343557580.db2.gz SQHFTLCBKHQWQE-QMMMGPOBSA-N 1 1 171.284 2.099 50 0 AEAAMO C[N@@H+]1[C@@H](C(C)(C)C)OCC1(C)C 71773336 343557660 /nfs/dbraw/zinc/55/76/60/343557660.db2.gz SQHFTLCBKHQWQE-MRVPVSSYSA-N 1 1 171.284 2.099 50 0 AEAAMO C[N@H+]1[C@@H](C(C)(C)C)OCC1(C)C 71773336 343557662 /nfs/dbraw/zinc/55/76/62/343557662.db2.gz SQHFTLCBKHQWQE-MRVPVSSYSA-N 1 1 171.284 2.099 50 0 AEAAMO CC[N@H+]1Cc2ccccc2C[C@@H]1C 74450430 343572556 /nfs/dbraw/zinc/57/25/56/343572556.db2.gz OWGMZFPRAARRTA-JTQLQIEISA-N 1 1 175.275 2.453 50 0 AEAAMO CC[N@H+]1Cc2ccccc2C[C@H]1C 74450432 343572753 /nfs/dbraw/zinc/57/27/53/343572753.db2.gz OWGMZFPRAARRTA-SNVBAGLBSA-N 1 1 175.275 2.453 50 0 AEAAMO CC(C)c1cc([C@H]2CCC[NH2+]C2)n[nH]1 74941700 343574747 /nfs/dbraw/zinc/57/47/47/343574747.db2.gz GYWURNRSYQPZNC-VIFPVBQESA-N 1 1 193.294 2.000 50 0 AEAAMO CC(C)c1cc([C@@H]2CCC[NH2+]C2)n[nH]1 74941698 343574987 /nfs/dbraw/zinc/57/49/87/343574987.db2.gz GYWURNRSYQPZNC-SECBINFHSA-N 1 1 193.294 2.000 50 0 AEAAMO CC(C)c1cn[nH]c1[C@@H]1CCC[NH2+]C1 82387831 343600238 /nfs/dbraw/zinc/60/02/38/343600238.db2.gz AEJICHUDVFIESG-SECBINFHSA-N 1 1 193.294 2.000 50 0 AEAAMO CC(C)c1nnc([C@@H]2CCCC[NH2+]2)o1 83280472 343618160 /nfs/dbraw/zinc/61/81/60/343618160.db2.gz DDTNAUIJCVFEJO-QMMMGPOBSA-N 1 1 195.266 2.008 50 0 AEAAMO CC(C)c1nnc([C@H]2CCCC[NH2+]2)o1 83280473 343618422 /nfs/dbraw/zinc/61/84/22/343618422.db2.gz DDTNAUIJCVFEJO-MRVPVSSYSA-N 1 1 195.266 2.008 50 0 AEAAMO Cc1ccc(-c2ccc(N)[nH+]c2C)cn1 85729227 343647015 /nfs/dbraw/zinc/64/70/15/343647015.db2.gz ZOALRCBZSTWLPO-UHFFFAOYSA-N 1 1 199.257 2.343 50 0 AEAAMO CC[N@@H+](C)Cc1cc(Cl)ccn1 86129522 343649783 /nfs/dbraw/zinc/64/97/83/343649783.db2.gz MSGUCVXGQSKZBU-UHFFFAOYSA-N 1 1 184.670 2.187 50 0 AEAAMO Cc1cccc(C(F)(F)C[NH3+])c1 95774105 343687577 /nfs/dbraw/zinc/68/75/77/343687577.db2.gz YYURSPJUHQVNCR-UHFFFAOYSA-N 1 1 171.190 2.046 50 0 in-vitro AEAAMO Cc1csc(C2=CC[N@@H+](C)CC2)n1 96027771 343692679 /nfs/dbraw/zinc/69/26/79/343692679.db2.gz LLNLSLMJAUMWAS-UHFFFAOYSA-N 1 1 194.303 2.170 50 0 AEAAMO C[C@H]1C(c2ccccc2)=CC[N@@H+]1C 96027044 343692718 /nfs/dbraw/zinc/69/27/18/343692718.db2.gz ZMWFDZMCIUMHOU-JTQLQIEISA-N 1 1 173.259 2.404 50 0 AEAAMO C[N@H+]1CC[C@](C)(c2ccccc2)C1 96027276 343692749 /nfs/dbraw/zinc/69/27/49/343692749.db2.gz FDGNGLIFUYSZIQ-LBPRGKRZSA-N 1 1 175.275 2.280 50 0 AEAAMO C[N@H+]1CC[C@@](C)(c2ccccc2)C1 96027277 343692789 /nfs/dbraw/zinc/69/27/89/343692789.db2.gz FDGNGLIFUYSZIQ-GFCCVEGCSA-N 1 1 175.275 2.280 50 0 AEAAMO C[C@@H]1C(c2ccccc2)=CC[N@@H+]1C 96027043 343692799 /nfs/dbraw/zinc/69/27/99/343692799.db2.gz ZMWFDZMCIUMHOU-SNVBAGLBSA-N 1 1 173.259 2.404 50 0 AEAAMO CC(C)=CCC/C(C)=C/C[NH2+]CCN 138062674 343988140 /nfs/dbraw/zinc/98/81/40/343988140.db2.gz JCIITWXLJRJGNM-KPKJPENVSA-N 1 1 196.338 2.227 50 0 AEAAMO Cc1cc[nH+]c(C(C)C)c1N 232746054 344689055 /nfs/dbraw/zinc/68/90/55/344689055.db2.gz VXPOAPWLMVAUCK-UHFFFAOYSA-N 1 1 150.225 2.096 50 0 in-vitro AEAAMO CC[C@H]1CCCC[N@@H+]1[C@H]1CCCNC1 247722550 344826712 /nfs/dbraw/zinc/82/67/12/344826712.db2.gz BRUXPGUKBGQGAT-RYUDHWBXSA-N 1 1 196.338 2.003 50 0 AEAAMO CC[C@H]1CCCC[N@H+]1[C@H]1CCCNC1 247722550 344826713 /nfs/dbraw/zinc/82/67/13/344826713.db2.gz BRUXPGUKBGQGAT-RYUDHWBXSA-N 1 1 196.338 2.003 50 0 AEAAMO CC[C@@H]1CCCC[N@@H+]1[C@H]1CCCNC1 247722547 344826754 /nfs/dbraw/zinc/82/67/54/344826754.db2.gz BRUXPGUKBGQGAT-NEPJUHHUSA-N 1 1 196.338 2.003 50 0 AEAAMO CC[C@@H]1CCCC[N@H+]1[C@H]1CCCNC1 247722547 344826756 /nfs/dbraw/zinc/82/67/56/344826756.db2.gz BRUXPGUKBGQGAT-NEPJUHHUSA-N 1 1 196.338 2.003 50 0 AEAAMO CC(C)(C)[N@H+]1[C@H]2CCCC[C@H]21 585681223 346761373 /nfs/dbraw/zinc/76/13/73/346761373.db2.gz VMGKJWTXAIZYAT-SLHIUPAKSA-N 1 1 153.269 2.412 50 0 AEAAMO OC[C@H]1CCC[N@H+]1CC1CCCCC1 216145 351273118 /nfs/dbraw/zinc/27/31/18/351273118.db2.gz PUOPWCAPWWHEOI-GFCCVEGCSA-N 1 1 197.322 2.023 50 0 AEAAMO OC[C@@H]1CCC[N@H+]1CC1CCCCC1 216140 351273137 /nfs/dbraw/zinc/27/31/37/351273137.db2.gz PUOPWCAPWWHEOI-LBPRGKRZSA-N 1 1 197.322 2.023 50 0 AEAAMO OC[C@H]1CCC[N@H+]1C1CCCCCC1 217715 351273472 /nfs/dbraw/zinc/27/34/72/351273472.db2.gz XORALHSMSCFBTA-GFCCVEGCSA-N 1 1 197.322 2.166 50 0 AEAAMO c1coc(C[NH2+]Cc2ccco2)c1 807672 351281934 /nfs/dbraw/zinc/28/19/34/351281934.db2.gz LGTHRBXRBOVOKE-UHFFFAOYSA-N 1 1 177.203 2.162 50 0 in-vitro AEAAMO c1ccc2c(c1)C[N@H+]1CCC[C@@H]1CN2 1647291 351291531 /nfs/dbraw/zinc/29/15/31/351291531.db2.gz QZLFCLRNSOXWFA-LLVKDONJSA-N 1 1 188.274 2.077 50 0 in-vitro AEAAMO c1ccc(Cc2[nH]cc[nH+]2)cc1 1678932 351293358 /nfs/dbraw/zinc/29/33/58/351293358.db2.gz NAPDOWNULRULLI-UHFFFAOYSA-N 1 1 158.204 2.001 50 0 in-vitro AEAAMO C[C@@H]1CCC[C@@H]([N@H+]2CCC[C@H](O)C2)C1 4022959 351323486 /nfs/dbraw/zinc/32/34/86/351323486.db2.gz WFKFPZONMAFEJT-UTUOFQBUSA-N 1 1 197.322 2.022 50 0 AEAAMO C[C@@H]1C[N@@H+](C)[C@H](C)c2cc[nH]c21 4016121 351323866 /nfs/dbraw/zinc/32/38/66/351323866.db2.gz WVTOBSCFCZZSOE-HTQZYQBOSA-N 1 1 164.252 2.125 50 0 AEAAMO C[C@@H]1CCC[C@H]([N@H+]2CCC[C@H](O)C2)C1 4022957 351323954 /nfs/dbraw/zinc/32/39/54/351323954.db2.gz WFKFPZONMAFEJT-WOPDTQHZSA-N 1 1 197.322 2.022 50 0 AEAAMO C[NH+](C)c1ccc(N)c2ccccc12 5115362 351339045 /nfs/dbraw/zinc/33/90/45/351339045.db2.gz HLHYXKMOBCRCRR-UHFFFAOYSA-N 1 1 186.258 2.488 50 0 in-vitro AEAAMO c1ccc2c(c1)C[N@H+]1CCC[C@H]1CN2 5541219 351345376 /nfs/dbraw/zinc/34/53/76/351345376.db2.gz QZLFCLRNSOXWFA-NSHDSACASA-N 1 1 188.274 2.077 50 0 in-vitro AEAAMO CC(C)C[N@H+]1Cc2cccc(N)c2C1 11730928 351361096 /nfs/dbraw/zinc/36/10/96/351361096.db2.gz ZBDAIRHLVCVACH-UHFFFAOYSA-N 1 1 190.290 2.240 50 0 in-vitro AEAAMO CC(C)C[N@H+]1Cc2ccc(N)cc2C1 11731036 351361156 /nfs/dbraw/zinc/36/11/56/351361156.db2.gz RHQMBQAUVIBVSH-UHFFFAOYSA-N 1 1 190.290 2.240 50 0 AEAAMO O=Cc1cc(C[NH+]2CCCC2)cs1 16943329 351381682 /nfs/dbraw/zinc/38/16/82/351381682.db2.gz XVGJHCFLKVCPRK-UHFFFAOYSA-N 1 1 195.287 2.156 50 0 in-vitro AEAAMO c1ccc2c(c1)CC[N@H+]1CCS[C@@H]21 19723329 351392849 /nfs/dbraw/zinc/39/28/49/351392849.db2.gz BYZCCOUUHCDYNO-NSHDSACASA-N 1 1 191.299 2.290 50 0 AEAAMO c1ccc2c(c1)CC[N@@H+]1CCS[C@@H]21 19723329 351392853 /nfs/dbraw/zinc/39/28/53/351392853.db2.gz BYZCCOUUHCDYNO-NSHDSACASA-N 1 1 191.299 2.290 50 0 AEAAMO c1ccc2c(c1)CC[N@H+]1CCS[C@H]21 19723331 351393100 /nfs/dbraw/zinc/39/31/00/351393100.db2.gz BYZCCOUUHCDYNO-LLVKDONJSA-N 1 1 191.299 2.290 50 0 AEAAMO c1ccc2c(c1)CC[N@@H+]1CCS[C@H]21 19723331 351393103 /nfs/dbraw/zinc/39/31/03/351393103.db2.gz BYZCCOUUHCDYNO-LLVKDONJSA-N 1 1 191.299 2.290 50 0 AEAAMO C[C@@H]1[C@@H](c2ccccc2)OCC[N@@H+]1C 22010375 351411381 /nfs/dbraw/zinc/41/13/81/351411381.db2.gz MFOCDFTXLCYLKU-PWSUYJOCSA-N 1 1 191.274 2.078 50 0 fda AEAAMO C[C@@H]1[C@@H](c2ccccc2)OCC[N@H+]1C 22010375 351411386 /nfs/dbraw/zinc/41/13/86/351411386.db2.gz MFOCDFTXLCYLKU-PWSUYJOCSA-N 1 1 191.274 2.078 50 0 fda AEAAMO C[C@@H]1C[N@@H+](C(C)(C)C)[C@H](C)CC1=O 22205474 351413244 /nfs/dbraw/zinc/41/32/44/351413244.db2.gz XUNSWMLOUXQOJP-RKDXNWHRSA-N 1 1 183.295 2.084 50 0 AEAAMO C[C@@H]1CCC[C@@H]([N@H+]2CCC[C@@H](O)C2)C1 23282982 351414307 /nfs/dbraw/zinc/41/43/07/351414307.db2.gz WFKFPZONMAFEJT-IJLUTSLNSA-N 1 1 197.322 2.022 50 0 AEAAMO C[C@@H]1CCC[N@@H+](Cc2cccnc2)C1 23281369 351414663 /nfs/dbraw/zinc/41/46/63/351414663.db2.gz JMPSDJQPJOLPOA-LLVKDONJSA-N 1 1 190.290 2.314 50 0 AEAAMO C[C@@H]1CCC[C@H]([N@H+]2CCC[C@@H](O)C2)C1 23282985 351414902 /nfs/dbraw/zinc/41/49/02/351414902.db2.gz WFKFPZONMAFEJT-GRYCIOLGSA-N 1 1 197.322 2.022 50 0 AEAAMO O[C@@H]1CCC[N@@H+](CC2CCCCC2)C1 32819339 351428967 /nfs/dbraw/zinc/42/89/67/351428967.db2.gz RHEPVGOPIKIEJP-GFCCVEGCSA-N 1 1 197.322 2.023 50 0 AEAAMO C[C@@H]1CCCC[N@H+]1Cc1ccncc1 32627096 351429065 /nfs/dbraw/zinc/42/90/65/351429065.db2.gz DPAXLMQSSWVKQW-LLVKDONJSA-N 1 1 190.290 2.456 50 0 in-vitro AEAAMO O[C@H]1CCC[N@@H+](CC2CCCCC2)C1 32819340 351429209 /nfs/dbraw/zinc/42/92/09/351429209.db2.gz RHEPVGOPIKIEJP-LBPRGKRZSA-N 1 1 197.322 2.023 50 0 AEAAMO C[C@@H]1CCCC[N@H+]1C1(CN)CCCC1 37008913 351462863 /nfs/dbraw/zinc/46/28/63/351462863.db2.gz ZVSMNJRHMJYPIX-LLVKDONJSA-N 1 1 196.338 2.132 50 0 in-vitro AEAAMO CC(C)[N@@H+](C)C[C@@H](O)c1ccccc1 37693730 351471732 /nfs/dbraw/zinc/47/17/32/351471732.db2.gz RLCGGBORWFVIJF-GFCCVEGCSA-N 1 1 193.290 2.060 50 0 AEAAMO CC(C)[N@@H+](C)C[C@H](O)c1ccccc1 37693729 351472123 /nfs/dbraw/zinc/47/21/23/351472123.db2.gz RLCGGBORWFVIJF-LBPRGKRZSA-N 1 1 193.290 2.060 50 0 AEAAMO c1ccc(C[N@@H+]2C[C@H]3C[C@H]3C2)cc1 39408667 351502372 /nfs/dbraw/zinc/50/23/72/351502372.db2.gz OQEHGZOASMRNJW-TXEJJXNPSA-N 1 1 173.259 2.138 50 0 in-vitro AEAAMO CC[C@@H](C)NCC[NH2+]C1CCCCC1 39712262 351504008 /nfs/dbraw/zinc/50/40/08/351504008.db2.gz NVZOBRQHIZYAPZ-LLVKDONJSA-N 1 1 198.354 2.297 50 0 AEAAMO CC[C@@H](C)[NH2+]CCNC1CCCCC1 39712262 351504012 /nfs/dbraw/zinc/50/40/12/351504012.db2.gz NVZOBRQHIZYAPZ-LLVKDONJSA-N 1 1 198.354 2.297 50 0 AEAAMO c1cc([C@H]2[NH2+]CCS2)cs1 50522669 351554539 /nfs/dbraw/zinc/55/45/39/351554539.db2.gz SZBYFRWZPWIHRW-ZETCQYMHSA-N 1 1 171.290 2.083 50 0 AEAAMO c1cc([C@@H]2[NH2+]CCS2)cs1 50522668 351554605 /nfs/dbraw/zinc/55/46/05/351554605.db2.gz SZBYFRWZPWIHRW-SSDOTTSWSA-N 1 1 171.290 2.083 50 0 AEAAMO c1ccc2c(c1)[nH+]c1n2CCCCN1 82391671 351635960 /nfs/dbraw/zinc/63/59/60/351635960.db2.gz MYPNNPDHLDZJRX-UHFFFAOYSA-N 1 1 187.246 2.242 50 0 AEAAMO CC(C)CCc1ccc(N)[nH+]c1 82404215 351637142 /nfs/dbraw/zinc/63/71/42/351637142.db2.gz RWTAJKBHHULAAD-UHFFFAOYSA-N 1 1 164.252 2.252 50 0 in-vitro AEAAMO c1ccc(-c2cn3c([nH+]2)NCCC3)cc1 83983890 351648613 /nfs/dbraw/zinc/64/86/13/351648613.db2.gz AYMXFUXBDYMQBH-UHFFFAOYSA-N 1 1 199.257 2.366 50 0 AEAAMO CCc1[nH+]c(N)[nH]c1-c1ccccc1 85279339 351653111 /nfs/dbraw/zinc/65/31/11/351653111.db2.gz ZTELEOJSIABHFF-UHFFFAOYSA-N 1 1 187.246 2.221 50 0 AEAAMO CCSCC[N@@H+](C)[C@H](C)C1CC1 95960400 351677525 /nfs/dbraw/zinc/67/75/25/351677525.db2.gz CBBQEAIEDSJTHR-SECBINFHSA-N 1 1 187.352 2.470 50 0 AEAAMO CCSCC[N@@H+](C)[C@@H](C)C1CC1 95960399 351677659 /nfs/dbraw/zinc/67/76/59/351677659.db2.gz CBBQEAIEDSJTHR-VIFPVBQESA-N 1 1 187.352 2.470 50 0 AEAAMO CCC1([NH+]2CCCCC2)CCNCC1 536952080 352190939 /nfs/dbraw/zinc/19/09/39/352190939.db2.gz AOPASXADLVRJFU-UHFFFAOYSA-N 1 1 196.338 2.005 50 0 AEAAMO CCCC[C@]1(O)C[C@@H](C)[N@@H+](C)C[C@H]1C 244774229 371732590 /nfs/dbraw/zinc/73/25/90/371732590.db2.gz PPZFTLDTFSBLGL-UTUOFQBUSA-N 1 1 199.338 2.268 50 0 AEAAMO CCCC[C@]1(O)C[C@H](C)[N@@H+](C)C[C@H]1C 244774230 371732614 /nfs/dbraw/zinc/73/26/14/371732614.db2.gz PPZFTLDTFSBLGL-WOPDTQHZSA-N 1 1 199.338 2.268 50 0 AEAAMO CC(C)[Si](C)(C)n1cc[nH+]c1 196437554 375403903 /nfs/dbraw/zinc/40/39/03/375403903.db2.gz OCUUDCWEKWOMFA-UHFFFAOYSA-N 1 1 168.316 2.346 50 0 AEAAMO Cc1cc(NC2CCCC2)nc(C)[nH+]1 37498419 409331629 /nfs/dbraw/zinc/33/16/29/409331629.db2.gz PHAYWIGAQHFSPK-UHFFFAOYSA-N 1 1 191.278 2.448 50 0 AEAAMO C[C@@H]1CCC[C@@H]([N@@H+](C)CCN(C)C)C1 19636771 630020077 /nfs/dbraw/zinc/02/00/77/630020077.db2.gz ZAVFRUYUJHWKFT-VXGBXAGGSA-N 1 1 198.354 2.059 50 0 AEAAMO C[C@@H]1CCC[C@H]([N@@H+](C)CCN(C)C)C1 19636778 630020881 /nfs/dbraw/zinc/02/08/81/630020881.db2.gz ZAVFRUYUJHWKFT-NEPJUHHUSA-N 1 1 198.354 2.059 50 0 AEAAMO C[C@H]1CCC[C@H]([N@@H+](C)CCN(C)C)C1 19636782 630021163 /nfs/dbraw/zinc/02/11/63/630021163.db2.gz ZAVFRUYUJHWKFT-RYUDHWBXSA-N 1 1 198.354 2.059 50 0 AEAAMO C[C@H]1CCC[C@@H]([N@@H+](C)CCN(C)C)C1 19636774 630021844 /nfs/dbraw/zinc/02/18/44/630021844.db2.gz ZAVFRUYUJHWKFT-NWDGAFQWSA-N 1 1 198.354 2.059 50 0 AEAAMO CCC[N@@H+](CCO)[C@H]1CCC[C@H](C)C1 4612643 630046152 /nfs/dbraw/zinc/04/61/52/630046152.db2.gz NBSZUZVRSOMROT-RYUDHWBXSA-N 1 1 199.338 2.269 50 0 AEAAMO CCC[N@@H+](CCO)[C@H]1CCC[C@@H](C)C1 16663313 631171932 /nfs/dbraw/zinc/17/19/32/631171932.db2.gz NBSZUZVRSOMROT-NEPJUHHUSA-N 1 1 199.338 2.269 50 0 AEAAMO C[C@@H]1C[N@H+](C(C)(C)C)CC[C@H]1[NH+](C)C 5729933 1224162538 /nfs/dbraw/zinc/16/25/38/1224162538.db2.gz JSNCSHJZVZNBDE-GHMZBOCLSA-N 1 1 198.354 2.057 50 0 AEAAMO