smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)CCC=C(c2c[nH]c[nH+]2)C1 725246405 537897816 /nfs/dbraw/zinc/89/78/16/537897816.db2.gz ZGSRKKHMOPHGAB-UHFFFAOYSA-N 1 2 176.263 3.003 50 0 AGAALO Cc1cc(C)c(-c2c[nH]c[nH+]2)c(C)c1 41203565 582477853 /nfs/dbraw/zinc/47/78/53/582477853.db2.gz XIALGQCSRKQAPM-UHFFFAOYSA-N 1 2 186.258 3.002 50 0 AGAALO Cc1cc[nH+]cc1NCCC(C)(C)C 70958637 490018718 /nfs/dbraw/zinc/01/87/18/490018718.db2.gz PPXJSTIXJWIFTL-UHFFFAOYSA-N 1 2 192.306 3.238 50 0 AGAALO Cc1cccc(C)c1[NH+]1CCCCC1 5161179 132181456 /nfs/dbraw/zinc/18/14/56/132181456.db2.gz AHWKTAIPEJXMBF-UHFFFAOYSA-N 1 2 189.302 3.294 50 0 AGAALO Cc1[nH+]ccc2c1[nH]c1ccccc12 6069162 343012415 /nfs/dbraw/zinc/01/24/15/343012415.db2.gz PSFDQSOCUJVVGF-UHFFFAOYSA-N 1 2 182.226 3.025 50 0 aggregator,endogenous,in-man AGAALO CCCCCc1[nH]c2ccccc2[nH+]1 8625490 343018996 /nfs/dbraw/zinc/01/89/96/343018996.db2.gz OYGJENONTDCXGW-UHFFFAOYSA-N 1 2 188.274 3.296 50 0 AGAALO CCC(CC)[NH2+]c1ccc(OC)cc1 19964768 343065309 /nfs/dbraw/zinc/06/53/09/343065309.db2.gz YYFXQLQLZFZIAS-UHFFFAOYSA-N 1 2 193.290 3.296 50 0 AGAALO C[C@H]1CCCC[C@H]1Nc1cccc[nH+]1 20561831 343074378 /nfs/dbraw/zinc/07/43/78/343074378.db2.gz SKFMOLHFUXZZPK-WDEREUQCSA-N 1 2 190.290 3.072 50 0 AGAALO Cc1[nH]c2ccc(C(C)(C)C)cc2[nH+]1 32212307 343100999 /nfs/dbraw/zinc/10/09/99/343100999.db2.gz SQTKTADPLQXCCU-UHFFFAOYSA-N 1 2 188.274 3.169 50 0 AGAALO Cc1cccc(Oc2cc[nH+]cc2)c1 71773169 343557640 /nfs/dbraw/zinc/55/76/40/343557640.db2.gz XHBQWYPMNSHGFT-UHFFFAOYSA-N 1 2 185.226 3.182 50 0 AGAALO Cc1cc([NH2+]CC(C)(C)C)ccc1O 86498400 343652002 /nfs/dbraw/zinc/65/20/02/343652002.db2.gz WZHJGEAWNKWVOQ-UHFFFAOYSA-N 1 2 193.290 3.159 50 0 AGAALO C1=CC[C@@H](c2[nH]c3ccccc3[nH+]2)CC1 134055 166075867 /nfs/dbraw/zinc/07/58/67/166075867.db2.gz OAHBJWHRMOTVSW-SNVBAGLBSA-N 1 2 198.269 3.387 50 0 in-vitro AGAALO C1=CC[C@H](c2[nH]c3ccccc3[nH+]2)CC1 134059 166076929 /nfs/dbraw/zinc/07/69/29/166076929.db2.gz OAHBJWHRMOTVSW-JTQLQIEISA-N 1 2 198.269 3.387 50 0 in-vitro AGAALO C1=[NH+]c2ccccc2-c2ccccc2N1 200922 166082753 /nfs/dbraw/zinc/08/27/53/166082753.db2.gz FOXFAVLYBRUMDG-UHFFFAOYSA-N 1 2 194.237 3.439 50 0 AGAALO CC(C)(C)Cc1[nH]c2ccccc2[nH+]1 572583 166355961 /nfs/dbraw/zinc/35/59/61/166355961.db2.gz CVJIEBDNQRFHOR-UHFFFAOYSA-N 1 2 188.274 3.152 50 0 in-vitro AGAALO CC(C)(C)[NH2+]Sc1ccccc1 2518348 166365088 /nfs/dbraw/zinc/36/50/88/166365088.db2.gz AAQBFMPKCDTAJD-UHFFFAOYSA-N 1 2 181.304 3.082 50 0 in-vitro AGAALO CC(C)[NH2+]c1ccc(OC(C)C)cc1 26516507 166551219 /nfs/dbraw/zinc/55/12/19/166551219.db2.gz FZQOXPBHZUGJSH-UHFFFAOYSA-N 1 2 193.290 3.294 50 0 AGAALO CCC(CC)c1[nH]c2ccccc2[nH+]1 572591 166800623 /nfs/dbraw/zinc/80/06/23/166800623.db2.gz QLXNYVPEFIFJIA-UHFFFAOYSA-N 1 2 188.274 3.467 50 0 in-vitro AGAALO CCC[C@@H](C)[NH2+]c1ccc(OC)cc1 19964890 167037116 /nfs/dbraw/zinc/03/71/16/167037116.db2.gz RJRVFFDCNPFSQE-SNVBAGLBSA-N 1 2 193.290 3.296 50 0 AGAALO CCC[C@H](C)[NH2+]c1ccc(OC)cc1 19964891 167071150 /nfs/dbraw/zinc/07/11/50/167071150.db2.gz RJRVFFDCNPFSQE-JTQLQIEISA-N 1 2 193.290 3.296 50 0 AGAALO CCCc1[nH]c2ccc(Cl)cc2[nH+]1 19974546 167112078 /nfs/dbraw/zinc/11/20/78/167112078.db2.gz OIIZPYFXIHFYQR-UHFFFAOYSA-N 1 2 194.665 3.169 50 0 AGAALO CCCc1[nH+]c2ccccc2n1CC 572351 167112144 /nfs/dbraw/zinc/11/21/44/167112144.db2.gz PCWKIKJDJYTPFP-UHFFFAOYSA-N 1 2 188.274 3.009 50 0 AGAALO CCCn1c(CC)[nH+]c2ccccc21 572353 167118175 /nfs/dbraw/zinc/11/81/75/167118175.db2.gz LJINJJJTYPDBRK-UHFFFAOYSA-N 1 2 188.274 3.009 50 0 AGAALO CC[NH+](CC)c1c(C)cccc1C 32153095 167173401 /nfs/dbraw/zinc/17/34/01/167173401.db2.gz KECFTDQVRIBMCH-UHFFFAOYSA-N 1 2 177.291 3.150 50 0 AGAALO COc1ccc([NH2+]CC(C)(C)C)cc1 41051142 168255367 /nfs/dbraw/zinc/25/53/67/168255367.db2.gz YMRVNUWDUCOEFE-UHFFFAOYSA-N 1 2 193.290 3.153 50 0 AGAALO COc1ccc([NH2+]C2CCCC2)cc1 19964700 168255408 /nfs/dbraw/zinc/25/54/08/168255408.db2.gz TXALVHRUJIDPML-UHFFFAOYSA-N 1 2 191.274 3.050 50 0 AGAALO C[C@@H](Nc1cccc[nH+]1)c1ccccc1 21514587 168385375 /nfs/dbraw/zinc/38/53/75/168385375.db2.gz IWMMJPDCLGWNLZ-LLVKDONJSA-N 1 2 198.269 3.255 50 0 in-vitro AGAALO C[C@H]1CCC[C@@H](Nc2cccc[nH+]2)C1 37256004 168610232 /nfs/dbraw/zinc/61/02/32/168610232.db2.gz CHVPRQHUZNJCFJ-WDEREUQCSA-N 1 2 190.290 3.072 50 0 AGAALO Cc1cc(C)c2cccc(C)c2[nH+]1 2564314 168744293 /nfs/dbraw/zinc/74/42/93/168744293.db2.gz UAPYNUQREMCVSV-UHFFFAOYSA-N 1 2 171.243 3.160 50 0 AGAALO Cc1cc2[nH]c(C(C)C)[nH+]c2cc1C 31943787 168790224 /nfs/dbraw/zinc/79/02/24/168790224.db2.gz KBNPIBOOPFUXEM-UHFFFAOYSA-N 1 2 188.274 3.303 50 0 AGAALO Cc1[nH+]c2cccc3cccc(c32)n1C 205502 168958934 /nfs/dbraw/zinc/95/89/34/168958934.db2.gz STQXWPANZYEXBI-UHFFFAOYSA-N 1 2 196.253 3.035 50 0 AGAALO Clc1ccc2[nH]c(C3CC3)[nH+]c2c1 39932626 169023416 /nfs/dbraw/zinc/02/34/16/169023416.db2.gz UFIRFTVQXMLAMA-UHFFFAOYSA-N 1 2 192.649 3.094 50 0 AGAALO [NH3+]C(C1CCCCC1)C1CCCCC1 34450493 169167469 /nfs/dbraw/zinc/16/74/69/169167469.db2.gz QVQGTNFYPJQJNM-UHFFFAOYSA-N 1 2 195.350 3.474 50 0 in-vitro AGAALO COc1ccc([NH2+][C@H](C)C(C)C)cc1 19964793 171036439 /nfs/dbraw/zinc/03/64/39/171036439.db2.gz DCTBFCRADOZWBX-SNVBAGLBSA-N 1 2 193.290 3.152 50 0 AGAALO COc1ccc([NH2+]CCC(C)C)cc1 19964721 171036669 /nfs/dbraw/zinc/03/66/69/171036669.db2.gz FSJPCHUXEINIFX-UHFFFAOYSA-N 1 2 193.290 3.153 50 0 in-vitro AGAALO COc1ccc([NH2+][C@@H](C)C(C)C)cc1 19964792 171036850 /nfs/dbraw/zinc/03/68/50/171036850.db2.gz DCTBFCRADOZWBX-JTQLQIEISA-N 1 2 193.290 3.152 50 0 AGAALO C=C(c1c[nH]c[nH+]1)c1cccc(C)c1C 36377903 171060772 /nfs/dbraw/zinc/06/07/72/171060772.db2.gz YJOFSWIMUJKAGV-UHFFFAOYSA-N 1 2 198.269 3.088 50 0 in-vitro AGAALO Oc1ccc([NH2+]C2CCCCC2)cc1 37131989 171062878 /nfs/dbraw/zinc/06/28/78/171062878.db2.gz ZWNKVPHOSQGNRP-UHFFFAOYSA-N 1 2 191.274 3.137 50 0 in-vitro AGAALO Cc1cc[nH+]c(C2CCCCC2)c1 98095743 171142395 /nfs/dbraw/zinc/14/23/95/171142395.db2.gz AUUSSUJITFZKAX-UHFFFAOYSA-N 1 2 175.275 3.438 50 0 in-vitro AGAALO CCC(C)(C)[NH2+]c1ccc(OC)cc1 238186123 344795333 /nfs/dbraw/zinc/79/53/33/344795333.db2.gz WGOVXIJDXVPRGD-UHFFFAOYSA-N 1 2 193.290 3.296 50 0 AGAALO Cc1[nH]c[nH+]c1-c1ccc(Cl)cc1 1627 342923754 /nfs/dbraw/zinc/92/37/54/342923754.db2.gz MBKWNJVQSFBLQI-UHFFFAOYSA-N 1 2 192.649 3.039 50 0 in-man AGAALO Cc1ccc(CNc2cccc[nH+]2)cc1 96787 342926234 /nfs/dbraw/zinc/92/62/34/342926234.db2.gz OCTICYCGZSQLOX-UHFFFAOYSA-N 1 2 198.269 3.002 50 0 in-vitro AGAALO CCn1c[nH+]c2cccc3cccc1c32 198685 342931464 /nfs/dbraw/zinc/93/14/64/342931464.db2.gz CQHQYCYSGAZQKE-UHFFFAOYSA-N 1 2 196.253 3.209 50 0 AGAALO CCn1c(C)[nH+]c2cc(Cl)ccc21 285235 342932925 /nfs/dbraw/zinc/93/29/25/342932925.db2.gz WOUUWYXDNDKIGX-UHFFFAOYSA-N 1 2 194.665 3.018 50 0 AGAALO Cc1[nH+]c2ccccc2n1CC(C)C 500768 342939942 /nfs/dbraw/zinc/93/99/42/342939942.db2.gz SWFRJPMGFXDUMD-UHFFFAOYSA-N 1 2 188.274 3.001 50 0 AGAALO CC[C@H](C)c1[nH]c2ccccc2[nH+]1 570403 342941240 /nfs/dbraw/zinc/94/12/40/342941240.db2.gz USXMXTFULSFXKU-QMMMGPOBSA-N 1 2 174.247 3.076 50 0 in-vitro AGAALO Cc1ccc2[nH+]c(C)cc(C)c2c1 1038929 342943288 /nfs/dbraw/zinc/94/32/88/342943288.db2.gz ZXGXGZGKWSUMJK-UHFFFAOYSA-N 1 2 171.243 3.160 50 0 in-vitro AGAALO C[C@H]1CC(C)(C)[NH2+]c2ccc(O)cc21 1076000 342943300 /nfs/dbraw/zinc/94/33/00/342943300.db2.gz WYUZAQKIFRPZED-QMMMGPOBSA-N 1 2 191.274 3.090 50 0 in-vitro AGAALO Cc1cc(Cc2ccccc2)c(C)c[nH+]1 1235057 342943646 /nfs/dbraw/zinc/94/36/46/342943646.db2.gz QVWNSYCJECMLGA-UHFFFAOYSA-N 1 2 197.281 3.289 50 0 AGAALO CC(C)c1[nH]c2ccc(Cl)cc2[nH+]1 1580073 342948911 /nfs/dbraw/zinc/94/89/11/342948911.db2.gz GAFJAHXSMPRMJQ-UHFFFAOYSA-N 1 2 194.665 3.340 50 0 AGAALO CCCCn1c(C)[nH+]c2ccccc21 1580074 342948917 /nfs/dbraw/zinc/94/89/17/342948917.db2.gz QFCMOFRLADNCHO-UHFFFAOYSA-N 1 2 188.274 3.145 50 0 AGAALO CCC[NH+](CCC)c1ccccc1 1687132 342958442 /nfs/dbraw/zinc/95/84/42/342958442.db2.gz MMFBQHXDINNBMW-UHFFFAOYSA-N 1 2 177.291 3.313 50 0 AGAALO CC(C)[NH+](c1ccccc1)C(C)C 1850842 342965265 /nfs/dbraw/zinc/96/52/65/342965265.db2.gz OVSARSKQWCLSJT-UHFFFAOYSA-N 1 2 177.291 3.310 50 0 AGAALO CC[C@H](C)n1c(C)[nH+]c2ccccc21 2310003 342971167 /nfs/dbraw/zinc/97/11/67/342971167.db2.gz GGPXWEGJLMZHEK-VIFPVBQESA-N 1 2 188.274 3.316 50 0 AGAALO CC[C@@H](C)n1c(C)[nH+]c2ccccc21 2310002 342971216 /nfs/dbraw/zinc/97/12/16/342971216.db2.gz GGPXWEGJLMZHEK-SECBINFHSA-N 1 2 188.274 3.316 50 0 AGAALO CC(C)Cc1cccc(CC(C)C)[nH+]1 3107418 342980802 /nfs/dbraw/zinc/98/08/02/342980802.db2.gz SQFGWKWMFKRMEM-UHFFFAOYSA-N 1 2 191.318 3.479 50 0 AGAALO Cc1ccc(Nc2cccc[nH+]2)c(C)c1 5337173 343001005 /nfs/dbraw/zinc/00/10/05/343001005.db2.gz YFFWPRQWMXLDJE-UHFFFAOYSA-N 1 2 198.269 3.442 50 0 AGAALO Cc1cc2c([nH]c3ccccc32)c(C)[nH+]1 6070232 343012417 /nfs/dbraw/zinc/01/24/17/343012417.db2.gz TWAREIZVWJSHJJ-UHFFFAOYSA-N 1 2 196.253 3.333 50 0 biogenic AGAALO CCC(CC)c1cc[nH+]cc1C 8701091 343020031 /nfs/dbraw/zinc/02/00/31/343020031.db2.gz AVCQNGQUFRAVJN-UHFFFAOYSA-N 1 2 163.264 3.294 50 0 AGAALO Cc1[nH+]c2ccccc2c(C)c1C 8768978 343021171 /nfs/dbraw/zinc/02/11/71/343021171.db2.gz VBCFHWSPNHEYGE-UHFFFAOYSA-N 1 2 171.243 3.160 50 0 in-vitro AGAALO CCCCCc1ccc(C)[nH+]c1 15781578 343042515 /nfs/dbraw/zinc/04/25/15/343042515.db2.gz BENBFJNTAAQSOG-UHFFFAOYSA-N 1 2 163.264 3.123 50 0 AGAALO Cc1ccc[nH+]c1Nc1ccccc1 15781481 343042818 /nfs/dbraw/zinc/04/28/18/343042818.db2.gz BGTYIAUWAWXUHF-UHFFFAOYSA-N 1 2 184.242 3.134 50 0 AGAALO CCCC[NH2+]c1ccc(OCC)cc1 19902389 343063763 /nfs/dbraw/zinc/06/37/63/343063763.db2.gz YZNWQTWYEDTUQH-UHFFFAOYSA-N 1 2 193.290 3.297 50 0 AGAALO CC[C@H](C)C[NH2+]c1ccc(OC)cc1 20092861 343067734 /nfs/dbraw/zinc/06/77/34/343067734.db2.gz WBMYUMHFCCNMPG-JTQLQIEISA-N 1 2 193.290 3.153 50 0 AGAALO C[C@H]1CCCC[C@@H]1Nc1cccc[nH+]1 20561825 343074214 /nfs/dbraw/zinc/07/42/14/343074214.db2.gz SKFMOLHFUXZZPK-QWRGUYRKSA-N 1 2 190.290 3.072 50 0 AGAALO CC1CCC(Nc2cccc[nH+]2)CC1 21817669 343075751 /nfs/dbraw/zinc/07/57/51/343075751.db2.gz RRSIAPLWMGWKMJ-UHFFFAOYSA-N 1 2 190.290 3.072 50 0 in-vitro AGAALO C[C@H](Nc1cccc[nH+]1)c1ccccc1 21514589 343075757 /nfs/dbraw/zinc/07/57/57/343075757.db2.gz IWMMJPDCLGWNLZ-NSHDSACASA-N 1 2 198.269 3.255 50 0 in-vitro AGAALO Cc1cc(C)c2ccc(C)[nH+]c2c1 32099257 343097671 /nfs/dbraw/zinc/09/76/71/343097671.db2.gz KUDYKIJCJSRIBX-UHFFFAOYSA-N 1 2 171.243 3.160 50 0 in-vitro AGAALO Cc1[nH]c2cc(C(C)(C)C)ccc2[nH+]1 32212307 343101001 /nfs/dbraw/zinc/10/10/01/343101001.db2.gz SQTKTADPLQXCCU-UHFFFAOYSA-N 1 2 188.274 3.169 50 0 AGAALO Cc1cc(C)[nH+]c(Cc2ccccc2)c1 32233905 343101819 /nfs/dbraw/zinc/10/18/19/343101819.db2.gz SXKCQNRKJGBLCB-UHFFFAOYSA-N 1 2 197.281 3.289 50 0 AGAALO C[C@H]1CCC[C@H](Nc2cccc[nH+]2)C1 37256000 343164322 /nfs/dbraw/zinc/16/43/22/343164322.db2.gz CHVPRQHUZNJCFJ-QWRGUYRKSA-N 1 2 190.290 3.072 50 0 AGAALO Cc1ccc2[nH]c(C3CCC3)[nH+]c2c1 41043047 343226198 /nfs/dbraw/zinc/22/61/98/343226198.db2.gz XTEYRXWKEWIXHH-UHFFFAOYSA-N 1 2 186.258 3.139 50 0 AGAALO Cc1ccc2[nH+]c(C3CCC3)[nH]c2c1 41043047 343226201 /nfs/dbraw/zinc/22/62/01/343226201.db2.gz XTEYRXWKEWIXHH-UHFFFAOYSA-N 1 2 186.258 3.139 50 0 AGAALO CCCCCCC1=[NH+]CCCS1 44122655 343260939 /nfs/dbraw/zinc/26/09/39/343260939.db2.gz WOFRGLIDDQOOFG-UHFFFAOYSA-N 1 2 185.336 3.492 50 0 AGAALO Cc1cccc(C)c1Oc1cc[nH+]cc1 44124664 343260991 /nfs/dbraw/zinc/26/09/91/343260991.db2.gz OMKBWGUTXMSDFK-UHFFFAOYSA-N 1 2 199.253 3.491 50 0 AGAALO Cc1[nH]c2c(C(C)(C)C)cccc2[nH+]1 45238423 343271930 /nfs/dbraw/zinc/27/19/30/343271930.db2.gz FYLROOGGKDUUNU-UHFFFAOYSA-N 1 2 188.274 3.169 50 0 AGAALO Cc1[nH]c2cccc(C(C)(C)C)c2[nH+]1 45238423 343271932 /nfs/dbraw/zinc/27/19/32/343271932.db2.gz FYLROOGGKDUUNU-UHFFFAOYSA-N 1 2 188.274 3.169 50 0 AGAALO CC[C@H](C)[NH2+]c1ccc(OC)cc1C 61565280 343357216 /nfs/dbraw/zinc/35/72/16/343357216.db2.gz OODCZVJHVBWCAN-JTQLQIEISA-N 1 2 193.290 3.214 50 0 AGAALO CCCC[NH2+]c1ccc(OC)cc1C 61565865 343357509 /nfs/dbraw/zinc/35/75/09/343357509.db2.gz ZWOBYYVGPQWHAW-UHFFFAOYSA-N 1 2 193.290 3.216 50 0 AGAALO Cc1[nH+]cccc1N[C@H](C)CC(C)C 85711667 343646644 /nfs/dbraw/zinc/64/66/44/343646644.db2.gz CPBCKESPXGUBAX-SNVBAGLBSA-N 1 2 192.306 3.237 50 0 AGAALO CC[C@@H](Nc1ccc[nH+]c1C)C(C)C 85711458 343646761 /nfs/dbraw/zinc/64/67/61/343646761.db2.gz NBZJUENGHQJRQW-LLVKDONJSA-N 1 2 192.306 3.237 50 0 AGAALO CC[C@H](Nc1ccc[nH+]c1C)C(C)C 85711455 343646767 /nfs/dbraw/zinc/64/67/67/343646767.db2.gz NBZJUENGHQJRQW-NSHDSACASA-N 1 2 192.306 3.237 50 0 AGAALO Cc1[nH+]cccc1N[C@@H](C)CC(C)C 85711663 343646800 /nfs/dbraw/zinc/64/68/00/343646800.db2.gz CPBCKESPXGUBAX-JTQLQIEISA-N 1 2 192.306 3.237 50 0 AGAALO Cc1[nH+]cccc1NC1CCCCC1 85712413 343647011 /nfs/dbraw/zinc/64/70/11/343647011.db2.gz KNCYLBNSOIQDRU-UHFFFAOYSA-N 1 2 190.290 3.135 50 0 AGAALO CCC(CC)CNc1ccc[nH+]c1C 85726775 343647073 /nfs/dbraw/zinc/64/70/73/343647073.db2.gz SQFCOSOQOWBAPZ-UHFFFAOYSA-N 1 2 192.306 3.238 50 0 AGAALO CC[C@H](C)[C@@H](C)Nc1ccc[nH+]c1C 85726656 343647128 /nfs/dbraw/zinc/64/71/28/343647128.db2.gz RTMAEUYBAGADJN-VHSXEESVSA-N 1 2 192.306 3.237 50 0 AGAALO Cc1[nH+]cccc1NCc1ccccc1 85712395 343647182 /nfs/dbraw/zinc/64/71/82/343647182.db2.gz WMEBAJGMNPDAFY-UHFFFAOYSA-N 1 2 198.269 3.002 50 0 AGAALO CC[C@H](C)[C@H](C)Nc1ccc[nH+]c1C 85726662 343647211 /nfs/dbraw/zinc/64/72/11/343647211.db2.gz RTMAEUYBAGADJN-UWVGGRQHSA-N 1 2 192.306 3.237 50 0 AGAALO CC[C@@H](C)c1[nH]c2ccccc2[nH+]1 570401 351282623 /nfs/dbraw/zinc/28/26/23/351282623.db2.gz USXMXTFULSFXKU-MRVPVSSYSA-N 1 2 174.247 3.076 50 0 in-vitro AGAALO C[C@@H]1CC(C)(C)[NH2+]c2ccc(O)cc21 1076003 351284276 /nfs/dbraw/zinc/28/42/76/351284276.db2.gz WYUZAQKIFRPZED-MRVPVSSYSA-N 1 2 191.274 3.090 50 0 in-vitro AGAALO c1ccc(NCC2CCCCC2)[nH+]c1 8699341 351357537 /nfs/dbraw/zinc/35/75/37/351357537.db2.gz SHLZVLUHYFQWIR-UHFFFAOYSA-N 1 2 190.290 3.074 50 0 in-vitro AGAALO c1ccc(-c2c[nH+]c3ccccn23)cc1 13284709 351367449 /nfs/dbraw/zinc/36/74/49/351367449.db2.gz AFWDAKKJDBULCR-UHFFFAOYSA-N 1 2 194.237 3.001 50 0 in-vitro AGAALO CCOc1ccc([NH2+][C@H](C)CC)cc1 19772334 351394246 /nfs/dbraw/zinc/39/42/46/351394246.db2.gz XAROSYDTKRFVLL-SNVBAGLBSA-N 1 2 193.290 3.296 50 0 AGAALO CCOc1ccc([NH2+][C@@H](C)CC)cc1 19772333 351394421 /nfs/dbraw/zinc/39/44/21/351394421.db2.gz XAROSYDTKRFVLL-JTQLQIEISA-N 1 2 193.290 3.296 50 0 AGAALO CCOc1ccc([NH2+]CC(C)C)cc1 19902196 351398173 /nfs/dbraw/zinc/39/81/73/351398173.db2.gz AEKUPXBJURHMEC-UHFFFAOYSA-N 1 2 193.290 3.153 50 0 AGAALO CC[C@@H](C)C[NH2+]c1ccc(OC)cc1 20092859 351401778 /nfs/dbraw/zinc/40/17/78/351401778.db2.gz WBMYUMHFCCNMPG-SNVBAGLBSA-N 1 2 193.290 3.153 50 0 AGAALO C[C@@H]1CCCC[C@H]1Nc1cccc[nH+]1 20561828 351405859 /nfs/dbraw/zinc/40/58/59/351405859.db2.gz SKFMOLHFUXZZPK-GHMZBOCLSA-N 1 2 190.290 3.072 50 0 AGAALO C[C@@H]1CCCC[C@@H]1Nc1cccc[nH+]1 20561822 351406035 /nfs/dbraw/zinc/40/60/35/351406035.db2.gz SKFMOLHFUXZZPK-MNOVXSKESA-N 1 2 190.290 3.072 50 0 AGAALO c1ccc2c(-n3cc[nH+]c3)cccc2c1 32936452 351430623 /nfs/dbraw/zinc/43/06/23/351430623.db2.gz PSZSCCJAIZGKSE-UHFFFAOYSA-N 1 2 194.237 3.026 50 0 AGAALO c1ccc2[nH+]c(C3CCCC3)[nH]c2c1 35165580 351448123 /nfs/dbraw/zinc/44/81/23/351448123.db2.gz JIHVGOLTABHOBF-UHFFFAOYSA-N 1 2 186.258 3.221 50 0 AGAALO C[C@@H]1CCC[C@H](Nc2cccc[nH+]2)C1 37255998 351465257 /nfs/dbraw/zinc/46/52/57/351465257.db2.gz CHVPRQHUZNJCFJ-MNOVXSKESA-N 1 2 190.290 3.072 50 0 AGAALO C[C@@H]1CCC[C@@H](Nc2cccc[nH+]2)C1 37256002 351465649 /nfs/dbraw/zinc/46/56/49/351465649.db2.gz CHVPRQHUZNJCFJ-GHMZBOCLSA-N 1 2 190.290 3.072 50 0 AGAALO c1ccc2cc(-c3[nH]cc[nH+]3)ccc2c1 45074626 351542449 /nfs/dbraw/zinc/54/24/49/351542449.db2.gz CGKIWDGOFLFAEZ-UHFFFAOYSA-N 1 2 194.237 3.230 50 0 AGAALO CC[C@@H](C)[NH2+]c1ccc(OC)cc1C 61565277 351582272 /nfs/dbraw/zinc/58/22/72/351582272.db2.gz OODCZVJHVBWCAN-SNVBAGLBSA-N 1 2 193.290 3.214 50 0 AGAALO CC[C@@H](C)[C@@H](C)Nc1ccc[nH+]c1C 85726654 371651446 /nfs/dbraw/zinc/65/14/46/371651446.db2.gz RTMAEUYBAGADJN-NXEZZACHSA-N 1 2 192.306 3.237 50 0 AGAALO CC[C@@H](C)[C@H](C)Nc1ccc[nH+]c1C 85726658 371651818 /nfs/dbraw/zinc/65/18/18/371651818.db2.gz RTMAEUYBAGADJN-ZJUUUORDSA-N 1 2 192.306 3.237 50 0 AGAALO C[C@H]1C[C@H](C)C[NH+](c2ccccc2)C1 96319140 524886419 /nfs/dbraw/zinc/88/64/19/524886419.db2.gz ILWYXSVCDBXLSR-RYUDHWBXSA-N 1 2 189.302 3.169 50 0 AGAALO C[C@@H]1C[C@@H](C)C[NH+](c2ccccc2)C1 96319141 525215354 /nfs/dbraw/zinc/21/53/54/525215354.db2.gz ILWYXSVCDBXLSR-VXGBXAGGSA-N 1 2 189.302 3.169 50 0 AGAALO C[C@H]1C[C@@H](C)C[N@@H+](c2ccccc2)C1 96319139 525388169 /nfs/dbraw/zinc/38/81/69/525388169.db2.gz ILWYXSVCDBXLSR-TXEJJXNPSA-N 1 2 189.302 3.169 50 0 AGAALO C[C@H]1C[C@@H](C)C[N@H+](c2ccccc2)C1 96319139 525388173 /nfs/dbraw/zinc/38/81/73/525388173.db2.gz ILWYXSVCDBXLSR-TXEJJXNPSA-N 1 2 189.302 3.169 50 0 AGAALO CCCCCc1cc[nH+]c(C)c1 203400609 1224214978 /nfs/dbraw/zinc/21/49/78/1224214978.db2.gz FYLIIKRSNJXGKH-UHFFFAOYSA-N 1 2 163.264 3.123 50 0 AGAALO