smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCOc2cc(C(=O)[O-])c[nH+]c21 12370688 536446543 /nfs/dbraw/zinc/44/65/43/536446543.db2.gz JTDUYLQIBHWRRK-UHFFFAOYSA-N 0 2 194.190 0.608 50 0 in-vitro ACAALN Cc1nn2c(=O)ccnc2[nH]1 34283489 537791172 /nfs/dbraw/zinc/79/11/72/537791172.db2.gz FGHHBEZSBZFDJN-UHFFFAOYSA-N 0 2 150.141 0.138 50 0 ACAALN C[C@H](C(=O)[O-])n1c[nH+]c(N)c1 685951187 537833917 /nfs/dbraw/zinc/83/39/17/537833917.db2.gz OPXHYLMOBQOGOW-SCSAIBSYSA-N 0 2 155.157 0.111 50 0 ACAALN C[C@@H](C(=O)[O-])n1c[nH+]c(N)c1 82406791 537882319 /nfs/dbraw/zinc/88/23/19/537882319.db2.gz OPXHYLMOBQOGOW-BYPYZUCNSA-N 0 2 155.157 0.111 50 0 ACAALN CCC[N@H+]1CC(=O)C=C([O-])C1 725244109 537891505 /nfs/dbraw/zinc/89/15/05/537891505.db2.gz OAAOEHUTFCOBFP-UHFFFAOYSA-N 0 2 155.197 0.240 50 0 ACAALN CCC[N@@H+]1CC(=O)C=C([O-])C1 725244109 537891511 /nfs/dbraw/zinc/89/15/11/537891511.db2.gz OAAOEHUTFCOBFP-UHFFFAOYSA-N 0 2 155.197 0.240 50 0 ACAALN CCCC[N@H+]1CC(=O)C=C([O-])C1 725244119 537891999 /nfs/dbraw/zinc/89/19/99/537891999.db2.gz OCDIAVXIABVBHE-UHFFFAOYSA-N 0 2 169.224 0.630 50 0 ACAALN CCCC[N@@H+]1CC(=O)C=C([O-])C1 725244119 537892006 /nfs/dbraw/zinc/89/20/06/537892006.db2.gz OCDIAVXIABVBHE-UHFFFAOYSA-N 0 2 169.224 0.630 50 0 ACAALN CC(C)[N@H+]1CC(=O)C=C([O-])C1 725243916 537892386 /nfs/dbraw/zinc/89/23/86/537892386.db2.gz LJDJWVNGRUWSOA-UHFFFAOYSA-N 0 2 155.197 0.239 50 0 ACAALN CC(C)[N@@H+]1CC(=O)C=C([O-])C1 725243916 537892393 /nfs/dbraw/zinc/89/23/93/537892393.db2.gz LJDJWVNGRUWSOA-UHFFFAOYSA-N 0 2 155.197 0.239 50 0 ACAALN CC(C)c1c(O)nc2nc[nH]n2c1=O 90764798 537943352 /nfs/dbraw/zinc/94/33/52/537943352.db2.gz IZIWONQLQCKKQI-UHFFFAOYSA-N 0 2 194.194 0.247 50 0 ACAALN CC1(C)CC(=O)C(C(N)=O)=C(O)C1 100964694 537949682 /nfs/dbraw/zinc/94/96/82/537949682.db2.gz CXYHFBSJWRHKML-UHFFFAOYSA-N 0 2 183.207 0.046 50 0 ACAALN Cn1c[nH+]c([S@@](=O)[O-])c1 137740703 537991473 /nfs/dbraw/zinc/99/14/73/537991473.db2.gz ZAWMRXGTEHORQD-UHFFFAOYSA-N 0 2 146.171 0.001 50 0 ACAALN Cc1[nH+]c([S@@](=O)[O-])cn1C 167483613 538174043 /nfs/dbraw/zinc/17/40/43/538174043.db2.gz JJQIQXHQVFUEKV-UHFFFAOYSA-N 0 2 160.198 0.309 50 0 ACAALN O=C([O-])[C@H]1CCCO[C@@H]1c1[nH]cc[nH+]1 306901196 538311585 /nfs/dbraw/zinc/31/15/85/538311585.db2.gz GDMMSFHOCFPWGF-BQBZGAKWSA-N 0 2 196.206 0.962 50 0 ACAALN O=C([O-])C[C@@H]1CCn2c[nH+]cc2C1 74303866 573312465 /nfs/dbraw/zinc/31/24/65/573312465.db2.gz GPGYWAUYOJUXIY-SSDOTTSWSA-N 0 2 180.207 0.920 50 0 ACAALN CCn1cc[nH+]c1Cc1nnn[n-]1 59955451 1423238786 /nfs/dbraw/zinc/23/87/86/1423238786.db2.gz WXRVLSYKBAAKAL-UHFFFAOYSA-N 0 2 178.199 0.007 50 0 ACAALN c1cncc(Nc2nn[nH]n2)c1 95234858 1424874714 /nfs/dbraw/zinc/87/47/14/1424874714.db2.gz AEADSMOAMYGFFK-UHFFFAOYSA-N 0 2 162.156 0.338 50 0 ACAALN Cc1[nH+]c[nH]c1COCC(=O)[O-] 143573612 1169213681 /nfs/dbraw/zinc/21/36/81/1169213681.db2.gz GEUSDWAGDNRXGZ-UHFFFAOYSA-N 0 2 170.168 0.319 50 0 ACAALN O=C([O-])C(F)=Cc1c[nH]c[nH+]1 39148393 571905490 /nfs/dbraw/zinc/90/54/90/571905490.db2.gz HVHBPCATYMSEEE-KTAJNNJTSA-N 0 2 156.116 0.805 50 0 ACAALN CC(=Cc1c[nH]c[nH+]1)C(=O)[O-] 44222236 572371274 /nfs/dbraw/zinc/37/12/74/572371274.db2.gz LNBPXCLZHOKDEU-GORDUTHDSA-N 0 2 152.153 0.898 50 0 ACAALN O=c1cc(Cl)nc2cc[nH]n12 238531847 572785274 /nfs/dbraw/zinc/78/52/74/572785274.db2.gz QNNBWYYLICBZOI-UHFFFAOYSA-N 0 2 169.571 0.676 50 0 ACAALN Cc1[nH+]c(C)n(O)c1C(=O)[O-] 75394476 572839063 /nfs/dbraw/zinc/83/90/63/572839063.db2.gz MSRBSDVNIWRKQU-UHFFFAOYSA-N 0 2 156.141 0.435 50 0 ACAALN O=C([O-])c1cncc(-n2cc[nH+]c2)n1 85680895 573116608 /nfs/dbraw/zinc/11/66/08/573116608.db2.gz NPBMCKRIOUAIES-UHFFFAOYSA-N 0 2 190.162 0.361 50 0 ACAALN O=C([O-])C[C@H]1CCn2c[nH+]cc2C1 74303865 573310726 /nfs/dbraw/zinc/31/07/26/573310726.db2.gz GPGYWAUYOJUXIY-ZETCQYMHSA-N 0 2 180.207 0.920 50 0 ACAALN Cc1cc(C[N@H+]2CC[C@@H](CO)C2)n[nH]1 670470850 486740248 /nfs/dbraw/zinc/74/02/48/486740248.db2.gz DCRKHFZQJJURHM-SECBINFHSA-N 0 2 195.266 0.532 50 0 ACAALN Cc1cc(C[N@H+]2CC[C@H](CO)C2)n[nH]1 670470851 486740512 /nfs/dbraw/zinc/74/05/12/486740512.db2.gz DCRKHFZQJJURHM-VIFPVBQESA-N 0 2 195.266 0.532 50 0 ACAALN CCOCC1=NC(=O)CC(=O)N1 84062620 486852365 /nfs/dbraw/zinc/85/23/65/486852365.db2.gz DWAJCKKINDTXEC-UHFFFAOYSA-N 0 2 170.168 0.012 50 0 ACAALN Cc1[nH]c2cncc(C(=O)[O-])c2[nH+]1 213600888 582691015 /nfs/dbraw/zinc/69/10/15/582691015.db2.gz NRHNXMPWTWKMGB-UHFFFAOYSA-N 0 2 177.163 0.965 50 0 in-vitro ACAALN CC(=O)Nc1cccc(C(=O)[O-])[nH+]1 343414 342934473 /nfs/dbraw/zinc/93/44/73/342934473.db2.gz LOMWKYHCHCZVCC-UHFFFAOYSA-N 0 2 180.163 0.738 50 0 ACAALN Cc1[nH]c[nH+]c1C(=O)[O-] 2004010 342966240 /nfs/dbraw/zinc/96/62/40/342966240.db2.gz ULHLTDXPKWELHQ-UHFFFAOYSA-N 0 2 126.115 0.416 50 0 in-vitro ACAALN Cc1ccnn1Cc1n[nH]c(=S)o1 2538909 342975447 /nfs/dbraw/zinc/97/54/47/342975447.db2.gz RKVMQKHHSTYRIR-UHFFFAOYSA-N 0 2 196.235 0.912 50 0 in-vitro ACAALN CC(C)[C@H]([NH3+])[P@@](=O)([O-])O 2569589 342977620 /nfs/dbraw/zinc/97/76/20/342977620.db2.gz DGSLPJDIFKVSIB-SCSAIBSYSA-N 0 2 153.118 0.105 50 0 in-vitro ACAALN CC(C)[C@H]([NH3+])[P@](=O)([O-])O 2569589 342977621 /nfs/dbraw/zinc/97/76/21/342977621.db2.gz DGSLPJDIFKVSIB-SCSAIBSYSA-N 0 2 153.118 0.105 50 0 in-vitro ACAALN C[N@H+]1CSC[C@H]1C(=O)[O-] 5180965 342999564 /nfs/dbraw/zinc/99/95/64/342999564.db2.gz HAWVIMZLOKHWMU-BYPYZUCNSA-N 0 2 147.199 0.076 50 0 in-vitro ACAALN CC1N=NC(=S)O1 5825346 343009127 /nfs/dbraw/zinc/00/91/27/343009127.db2.gz ZVGKPQCCKGLQPB-UHFFFAOYSA-N 0 2 116.145 0.667 50 0 in-vitro ACAALN Cc1n[nH]c(=S)o1 5825346 343009128 /nfs/dbraw/zinc/00/91/28/343009128.db2.gz ZVGKPQCCKGLQPB-UHFFFAOYSA-N 0 2 116.145 0.667 50 0 in-vitro ACAALN C[S@](=O)C=C(O)c1ccccc1O 8556799 343018743 /nfs/dbraw/zinc/01/87/43/343018743.db2.gz FWLIEUDMZIYEAW-CYBMUJFWSA-N 0 2 198.243 0.953 50 0 ACAALN CCc1nn2c(=O)c(N)c(C)nc2[nH]1 12413607 343030906 /nfs/dbraw/zinc/03/09/06/343030906.db2.gz VWFYVIRMYRGPON-UHFFFAOYSA-N 0 2 193.210 0.283 50 0 ACAALN Cc1cc2nc3c(c(=O)n2[nH]1)CCC3 17042731 343046092 /nfs/dbraw/zinc/04/60/92/343046092.db2.gz ACTDFYKUUXOWGY-UHFFFAOYSA-N 0 2 189.218 0.820 50 0 ACAALN Cc1c(C)c(=O)[nH][nH]c1=O 15022339 343041323 /nfs/dbraw/zinc/04/13/23/343041323.db2.gz QLFHLLQTPRTMLL-UHFFFAOYSA-N 0 2 140.142 0.092 50 0 in-vitro ACAALN Cc1[nH+]cc(N)cc1C(=O)[O-] 26506943 343088784 /nfs/dbraw/zinc/08/87/84/343088784.db2.gz PGJSHAJEEDGWCC-UHFFFAOYSA-N 0 2 152.153 0.670 50 0 in-vitro ACAALN CCc1cc(=O)[nH]o1 36466056 343146394 /nfs/dbraw/zinc/14/63/94/343146394.db2.gz COJBJDILSDCGSL-UHFFFAOYSA-N 0 2 113.116 0.943 50 0 ACAALN Cc1c[nH+]c(C(=O)[O-])c(O)c1 39057615 343194667 /nfs/dbraw/zinc/19/46/67/343194667.db2.gz HBRBGVUFTBZDOM-UHFFFAOYSA-N 0 2 153.137 0.794 50 0 in-vitro ACAALN Cc1ccc(O)c(C(=O)[O-])[nH+]1 39206616 343206105 /nfs/dbraw/zinc/20/61/05/343206105.db2.gz UHQXFPODUKYDSK-UHFFFAOYSA-N 0 2 153.137 0.794 50 0 ACAALN CC(=O)Nc1cc[nH+]c(C(=O)[O-])c1 66322709 166285829 /nfs/dbraw/zinc/28/58/29/166285829.db2.gz JWWWOLMWKMKSJK-UHFFFAOYSA-N 0 2 180.163 0.738 50 0 ACAALN CC(=O)Nc1cc[nH+]cc1C(=O)[O-] 3163078 166286703 /nfs/dbraw/zinc/28/67/03/166286703.db2.gz RXWQRLWVSNNJDZ-UHFFFAOYSA-N 0 2 180.163 0.738 50 0 ACAALN CC(=O)c1c(O)cc(C)oc1=O 100028312 166313524 /nfs/dbraw/zinc/31/35/24/166313524.db2.gz SZIGHXZWMADZBW-UHFFFAOYSA-N 0 2 167.140 0.230 50 0 in-man ACAALN CC(=O)c1c(O)cc(C)oc1=O 3914109 166316297 /nfs/dbraw/zinc/31/62/97/166316297.db2.gz JEQRBTDTEKWZBW-UHFFFAOYSA-N 0 2 168.148 0.856 50 0 biogenic ACAALN CC(=O)c1c(O)cc(C)oc1=O 100017211 166317693 /nfs/dbraw/zinc/31/76/93/166317693.db2.gz PKLPQOJFHFGVBS-UHFFFAOYSA-N 0 2 168.148 0.856 50 0 endogenous,in-man ACAALN CC(=O)c1ccc(O)c(C(N)=O)c1 154551 166325153 /nfs/dbraw/zinc/32/51/53/166325153.db2.gz LWAQTCWTCCNHJR-UHFFFAOYSA-N 0 2 179.175 0.694 50 0 ACAALN CC(C)(C(=O)[O-])c1c[nH+]c[nH]1 34115308 166343975 /nfs/dbraw/zinc/34/39/75/166343975.db2.gz LORNKCPCLAVENK-UHFFFAOYSA-N 0 2 154.169 0.772 50 0 in-vitro ACAALN CC(C)(C(=O)[O-])c1c[nH]c[nH+]1 34115308 166343977 /nfs/dbraw/zinc/34/39/77/166343977.db2.gz LORNKCPCLAVENK-UHFFFAOYSA-N 0 2 154.169 0.772 50 0 in-vitro ACAALN CC(C)c1n[nH]c(=O)[nH]1 34550491 166636154 /nfs/dbraw/zinc/63/61/54/166636154.db2.gz FXRNGWMBBYYQKS-UHFFFAOYSA-N 0 2 127.147 0.221 50 0 in-vitro ACAALN CC1=C(C(=O)[O-])SC2=[NH+]CCN21 19735627 166714410 /nfs/dbraw/zinc/71/44/10/166714410.db2.gz IEYPBYSAOSPLTP-UHFFFAOYSA-N 0 2 184.220 0.721 50 0 in-vitro ACAALN CCCSc1nnc(C)c(=O)[nH]1 9304258 167027714 /nfs/dbraw/zinc/02/77/14/167027714.db2.gz FDEFEFHFXLJEDB-UHFFFAOYSA-N 0 2 185.252 0.975 50 0 ACAALN CCCc1cc(=O)n2nc(C)[nH]c2n1 100125485 167098578 /nfs/dbraw/zinc/09/85/78/167098578.db2.gz VTTFXMKEDKMVDG-UHFFFAOYSA-N 0 2 192.222 0.679 50 0 ACAALN CCCc1cc(=O)n2nc[nH]c2n1 100123621 167098593 /nfs/dbraw/zinc/09/85/93/167098593.db2.gz KZPRAIXAZRGXPX-UHFFFAOYSA-N 0 2 178.195 0.370 50 0 in-vitro ACAALN CCCc1cc(=O)n2nc[nH]c2n1 8628387 167100137 /nfs/dbraw/zinc/10/01/37/167100137.db2.gz KODPDXJUJORFJG-UHFFFAOYSA-N 0 2 178.195 0.782 50 0 ACAALN CCCc1n[nH]c(=O)[nH]1 18068302 167107468 /nfs/dbraw/zinc/10/74/68/167107468.db2.gz PWAHGRCNQLPWEG-UHFFFAOYSA-N 0 2 127.147 0.051 50 0 ACAALN CCN(CC)Cn1[nH]c(=O)ccc1=O 19608471 167169492 /nfs/dbraw/zinc/16/94/92/167169492.db2.gz PVHFKFUPNZLJTB-UHFFFAOYSA-N 0 2 197.238 0.248 50 0 ACAALN CCN1N=C(C)CC1=O 8339557 167230297 /nfs/dbraw/zinc/23/02/97/167230297.db2.gz BDKWKEPROQIWCA-UHFFFAOYSA-N 0 2 126.159 0.615 50 0 in-vitro ACAALN CCNC(=O)NC(=O)C(F)(F)F 1805307 167244605 /nfs/dbraw/zinc/24/46/05/167244605.db2.gz PAWGYVVIAFYCOU-UHFFFAOYSA-N 0 2 184.117 0.394 50 0 ACAALN CCOC(=O)C=C([O-])c1[nH+]ccn1C 84727067 167331064 /nfs/dbraw/zinc/33/10/64/167331064.db2.gz ZMMLBTOFERWSQO-UHFFFAOYSA-N 0 2 196.206 0.556 50 0 in-vitro ACAALN CCOC(=O)C=C([O-])c1c[nH+]cn1C 96034556 167331505 /nfs/dbraw/zinc/33/15/05/167331505.db2.gz PJUDNLZDECAGKB-UHFFFAOYSA-N 0 2 196.206 0.556 50 0 in-vitro ACAALN CCOC(=O)CNC(=O)C(F)(F)F 3111162 167333473 /nfs/dbraw/zinc/33/34/73/167333473.db2.gz OKCDXJWEZHVZJP-UHFFFAOYSA-N 0 2 199.128 0.228 50 0 ACAALN CCOC(=O)N(C)C(O)=CC(C)=O 16682914 167338881 /nfs/dbraw/zinc/33/88/81/167338881.db2.gz FGXZLYROVQRQCM-UHFFFAOYSA-N 0 2 187.195 0.580 50 0 ACAALN CCOC(=O)CN1CC(=O)C=N1 259894744 167340527 /nfs/dbraw/zinc/34/05/27/167340527.db2.gz WTMDRTKFTFGVPR-UHFFFAOYSA-N 0 2 170.168 0.152 50 0 ACAALN CCOC(=O)NC(O)=CC(C)=O 3116927 167342415 /nfs/dbraw/zinc/34/24/15/167342415.db2.gz KTKYFDJHFHNAOV-UHFFFAOYSA-N 0 2 173.168 0.238 50 0 ACAALN CCOC(=O)NC(=O)CC(C)=O 3116927 167342418 /nfs/dbraw/zinc/34/24/18/167342418.db2.gz KTKYFDJHFHNAOV-UHFFFAOYSA-N 0 2 173.168 0.238 50 0 ACAALN CCOC(=O)c1c(C)[nH]oc1=O 5326306 167366345 /nfs/dbraw/zinc/36/63/45/167366345.db2.gz PUYANFGWNLKKEH-UHFFFAOYSA-N 0 2 171.152 0.865 50 0 ACAALN CCOC(=O)c1c[nH]oc1=O 100279361 167368574 /nfs/dbraw/zinc/36/85/74/167368574.db2.gz VRYNOAFUGQRIQV-UHFFFAOYSA-N 0 2 157.125 0.145 50 0 ACAALN CCOC(=O)c1cc(C(=O)OC)n[nH]1 98212405 167369163 /nfs/dbraw/zinc/36/91/63/167369163.db2.gz UILKFZKLJLAGQW-UHFFFAOYSA-N 0 2 198.178 0.373 50 0 ACAALN CCOC(=O)c1cc(C(=O)OC)[nH]n1 98212405 167369164 /nfs/dbraw/zinc/36/91/64/167369164.db2.gz UILKFZKLJLAGQW-UHFFFAOYSA-N 0 2 198.178 0.373 50 0 ACAALN CCOC(=O)c1cc(C=O)n[nH]1 5919814 167369269 /nfs/dbraw/zinc/36/92/69/167369269.db2.gz DURUTRWXAPRQHM-UHFFFAOYSA-N 0 2 168.152 0.399 50 0 in-vitro ACAALN CCOC(=O)c1cc(C(C)=O)n[nH]1 60293549 167369445 /nfs/dbraw/zinc/36/94/45/167369445.db2.gz DUGSTTIFTRKIBL-UHFFFAOYSA-N 0 2 182.179 0.789 50 0 in-vitro ACAALN CCOC(=O)c1c[nH]n(C)c1=N 100219266 167370064 /nfs/dbraw/zinc/37/00/64/167370064.db2.gz CDTDVJPOQIQMRV-UHFFFAOYSA-N 0 2 169.184 0.009 50 0 ACAALN CCOC(=O)c1c[nH]oc1=O 18217813 167375270 /nfs/dbraw/zinc/37/52/70/167375270.db2.gz NLSRQXPNVWEMFC-UHFFFAOYSA-N 0 2 157.125 0.557 50 0 in-vitro ACAALN CCOC(=O)c1nc[nH]c1C=O 39059242 167376926 /nfs/dbraw/zinc/37/69/26/167376926.db2.gz 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/nfs/dbraw/zinc/88/00/47/167880047.db2.gz HILSJQJPBDHSJV-UHFFFAOYSA-N 0 2 197.209 0.890 50 0 ACAALN CN(CCO)C(=O)Cc1ccccc1 3064212 167880335 /nfs/dbraw/zinc/88/03/35/167880335.db2.gz PWWHTAFTALYTRT-UHFFFAOYSA-N 0 2 193.246 0.680 50 0 ACAALN CN(CCO)C(=O)c1ccccc1N 21951210 167880710 /nfs/dbraw/zinc/88/07/10/167880710.db2.gz YXFJMJULNZKBNW-UHFFFAOYSA-N 0 2 194.234 0.333 50 0 ACAALN CNS(=O)(=O)C(F)(F)F 37465052 168025651 /nfs/dbraw/zinc/02/56/51/168025651.db2.gz IJOCNCZJDBTBIP-UHFFFAOYSA-N 0 2 163.120 0.055 50 0 in-vitro ACAALN CNc1cccc(C(=O)[O-])[nH+]1 51041807 168066932 /nfs/dbraw/zinc/06/69/32/168066932.db2.gz UWHUQPVEPTWNFZ-UHFFFAOYSA-N 0 2 152.153 0.822 50 0 in-vitro ACAALN CNc1cc[nH+]c(C(=O)[O-])c1 2456183 168068817 /nfs/dbraw/zinc/06/88/17/168068817.db2.gz DGQGIUNYNBRAKU-UHFFFAOYSA-N 0 2 152.153 0.822 50 0 in-vitro ACAALN CNc1[nH+]cccc1C(=O)[O-] 4228119 168072001 /nfs/dbraw/zinc/07/20/01/168072001.db2.gz SMYTUBMIBZOXTH-UHFFFAOYSA-N 0 2 152.153 0.822 50 0 in-vitro ACAALN 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/nfs/dbraw/zinc/29/47/81/168294781.db2.gz LEEMFGGMWJGRQO-UHFFFAOYSA-N 0 2 196.231 0.966 50 0 in-vitro ACAALN CS(=O)(=O)c1n[nH]nc1C(F)F 238856700 168295066 /nfs/dbraw/zinc/29/50/66/168295066.db2.gz WXEPROWYMJVJFI-UHFFFAOYSA-N 0 2 197.166 0.146 50 0 in-vitro ACAALN CS(=O)(=O)c1ccccc1O 1390849 168295814 /nfs/dbraw/zinc/29/58/14/168295814.db2.gz ZWTZHHHSRDUVRT-UHFFFAOYSA-N 0 2 172.205 0.796 50 0 in-vitro ACAALN CS(=O)(=O)c1ccc(O)cc1F 59771602 168295949 /nfs/dbraw/zinc/29/59/49/168295949.db2.gz QATPGVNDVDKTQH-UHFFFAOYSA-N 0 2 190.195 0.935 50 0 ACAALN CS(=O)(=O)c1ccc(O)c(F)c1 15443646 168295977 /nfs/dbraw/zinc/29/59/77/168295977.db2.gz OVEMQCGVMRIIHW-UHFFFAOYSA-N 0 2 190.195 0.935 50 0 in-vitro ACAALN CSc1nc2[nH]c(=O)[nH]c2c(=O)[nH]1 12358825 168314057 /nfs/dbraw/zinc/31/40/57/168314057.db2.gz ABNKHLJAVYVWBF-UHFFFAOYSA-N 0 2 198.207 0.486 50 0 biogenic,in-vitro ACAALN CSc1nc(O)c(N)c(=O)[nH]1 25492157 168314278 /nfs/dbraw/zinc/31/42/78/168314278.db2.gz SJUBVFWOTVLTGG-UHFFFAOYSA-N 0 2 173.197 0.192 50 0 ACAALN CSC1=NC(=O)C([NH3+])C([O-])=N1 25492157 168314280 /nfs/dbraw/zinc/31/42/80/168314280.db2.gz SJUBVFWOTVLTGG-UHFFFAOYSA-N 0 2 173.197 0.192 50 0 ACAALN CSc1nc(=O)[nH]s1 2569838 168314611 /nfs/dbraw/zinc/31/46/11/168314611.db2.gz UOGIBRBPAGZREF-UHFFFAOYSA-N 0 2 148.212 0.966 50 0 ACAALN CSC1=NC(C)C(=O)C(=O)N1 5294986 168315383 /nfs/dbraw/zinc/31/53/83/168315383.db2.gz UCQGNJHAIIUSGP-UHFFFAOYSA-N 0 2 172.209 0.506 50 0 ACAALN CSc1nc(C)c(O)c(=O)[nH]1 5294986 168315385 /nfs/dbraw/zinc/31/53/85/168315385.db2.gz UCQGNJHAIIUSGP-UHFFFAOYSA-N 0 2 172.209 0.506 50 0 ACAALN CSc1nnc(C)c(=O)[nH]1 8716747 168317223 /nfs/dbraw/zinc/31/72/23/168317223.db2.gz RJIJIPUHQPCXHM-UHFFFAOYSA-N 0 2 157.198 0.608 50 0 in-vitro ACAALN C[C@@H](C(=O)[O-])n1cc[nH+]c1 19735553 168329785 /nfs/dbraw/zinc/32/97/85/168329785.db2.gz SFWQHFXRVMKCLS-YFKPBYRVSA-N 0 2 140.142 0.529 50 0 in-vitro ACAALN C[C@@H](C(F)(F)F)S(N)(=O)=O 95347962 168330266 /nfs/dbraw/zinc/33/02/66/168330266.db2.gz 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/nfs/dbraw/zinc/05/10/83/169051083.db2.gz MGIKMFCKRKDEIK-UHFFFAOYSA-N 0 2 140.142 0.047 50 0 in-vitro ACAALN Cn1cc[nH+]c1C(=O)[O-] 19735770 169051104 /nfs/dbraw/zinc/05/11/04/169051104.db2.gz WLDPWZQYAVZTTP-UHFFFAOYSA-N 0 2 126.115 0.118 50 0 in-vitro ACAALN Cn1cc[nH+]c1CCC(=O)[O-] 20445535 169051148 /nfs/dbraw/zinc/05/11/48/169051148.db2.gz CGLYLGHRBZZCJA-UHFFFAOYSA-N 0 2 154.169 0.437 50 0 in-vitro ACAALN Cn1c[nH+]c(/C=C/C(=O)[O-])c1 38220270 169053852 /nfs/dbraw/zinc/05/38/52/169053852.db2.gz WBKTZOKHVUJKIP-NSCUHMNNSA-N 0 2 152.153 0.518 50 0 ACAALN Cn1c[nH+]c(C(=O)[O-])c1 19850645 169053997 /nfs/dbraw/zinc/05/39/97/169053997.db2.gz WZTRQGJMMHMFGH-UHFFFAOYSA-N 0 2 126.115 0.118 50 0 in-vitro ACAALN Cn1c[nH+]c2c1CC[C@H](C(=O)[O-])C2 34449453 169054965 /nfs/dbraw/zinc/05/49/65/169054965.db2.gz JUDQSGUUCROTSW-LURJTMIESA-N 0 2 180.207 0.610 50 0 ACAALN Cn1c[nH+]c2[nH]c(C(=O)[O-])cc21 82404117 169054980 /nfs/dbraw/zinc/05/49/80/169054980.db2.gz RUYLNKANJZFGNS-UHFFFAOYSA-N 0 2 165.152 0.600 50 0 ACAALN Cn1c[nH+]c(CCC(=O)[O-])c1 71493998 169055114 /nfs/dbraw/zinc/05/51/14/169055114.db2.gz VLTORHZJVJLPOF-UHFFFAOYSA-N 0 2 154.169 0.437 50 0 ACAALN Cn1c[nH+]c2c1CC[C@@H](C(=O)[O-])C2 34449455 169056612 /nfs/dbraw/zinc/05/66/12/169056612.db2.gz JUDQSGUUCROTSW-ZCFIWIBFSA-N 0 2 180.207 0.610 50 0 ACAALN Cn1c[nH+]c(CC(=O)[O-])c1 25722461 169056671 /nfs/dbraw/zinc/05/66/71/169056671.db2.gz ZHCKPJGJQOPTLB-UHFFFAOYSA-N 0 2 140.142 0.047 50 0 endogenous,in-man ACAALN Cn1c[nH+]cc1CCC(=O)[O-] 57349087 169057110 /nfs/dbraw/zinc/05/71/10/169057110.db2.gz JIEZRPMOTVXGNE-UHFFFAOYSA-N 0 2 154.169 0.437 50 0 in-vitro ACAALN Cn1c[nH+]cc1CC(=O)[O-] 12496497 169057850 /nfs/dbraw/zinc/05/78/50/169057850.db2.gz UJCGYTCAMOHYCG-UHFFFAOYSA-N 0 2 140.142 0.047 50 0 endogenous,in-man ACAALN Cn1c[nH+]cc1/C=C/C(=O)[O-] 100269280 169058055 /nfs/dbraw/zinc/05/80/55/169058055.db2.gz NMRLUTUNCWBWCC-NSCUHMNNSA-N 0 2 152.153 0.518 50 0 ACAALN Cn1c[nH+]cc1[C@@H]1C[C@H]1C(=O)[O-] 85171938 169058309 /nfs/dbraw/zinc/05/83/09/169058309.db2.gz YAZXXLJQKINZHX-PHDIDXHHSA-N 0 2 166.180 0.608 50 0 ACAALN Cn1ncc2c(C(=O)[O-])[nH+]cnc21 95742647 169064839 /nfs/dbraw/zinc/06/48/39/169064839.db2.gz PZXHTCLSLSBBIU-UHFFFAOYSA-N 0 2 178.151 0.062 50 0 in-vitro ACAALN FC(F)(F)Cn1nn[nH]c1=S 20587717 169071236 /nfs/dbraw/zinc/07/12/36/169071236.db2.gz AMPTXMDDXPPILG-UHFFFAOYSA-N 0 2 184.146 0.524 50 0 in-vitro ACAALN [NH2+]=c1ccccn1CC(=O)[O-] 100141257 169144302 /nfs/dbraw/zinc/14/43/02/169144302.db2.gz YYIQIZYEPWPVKD-UHFFFAOYSA-N 0 2 152.153 0.052 50 0 in-vitro ACAALN NC(=O)C=C(O)c1ccccc1 139498 169148287 /nfs/dbraw/zinc/14/82/87/169148287.db2.gz RTLKJCSGNBYCKJ-UHFFFAOYSA-N 0 2 163.176 0.745 50 0 ACAALN NC(=O)[C@@H](F)C(F)(F)F 2170211 169159891 /nfs/dbraw/zinc/15/98/91/169159891.db2.gz LBYKCQDGXLJODK-PVQJCKRUSA-N 0 2 145.055 0.372 50 0 in-vitro ACAALN NC(=O)[C@H](F)C(F)(F)F 2170212 169163036 /nfs/dbraw/zinc/16/30/36/169163036.db2.gz LBYKCQDGXLJODK-SFOWXEAESA-N 0 2 145.055 0.372 50 0 in-vitro ACAALN NC(=S)c1cccc(N)c1 2540606 169167431 /nfs/dbraw/zinc/16/74/31/169167431.db2.gz ZKWTUTBIHCNCKU-UHFFFAOYSA-N 0 2 152.222 0.903 50 0 in-vitro ACAALN N=C(N=O)C1=CCN(O)C=C1 90676745 169167465 /nfs/dbraw/zinc/16/74/65/169167465.db2.gz DYPGYCQXSLMOIR-UHFFFAOYSA-N 0 2 153.141 0.655 50 0 ACAALN NC(=S)c1cn[nH]c1 2546140 169167492 /nfs/dbraw/zinc/16/74/92/169167492.db2.gz DWCBNBCZIUCDGP-UHFFFAOYSA-N 0 2 127.172 0.044 50 0 in-vitro ACAALN NC(=S)c1cocn1 30677885 169167494 /nfs/dbraw/zinc/16/74/94/169167494.db2.gz FLQJZCFWXSBVDA-UHFFFAOYSA-N 0 2 128.156 0.309 50 0 in-vitro ACAALN NC(=S)c1ccno1 2565045 169167496 /nfs/dbraw/zinc/16/74/96/169167496.db2.gz CEDRGDFENMZKCQ-UHFFFAOYSA-N 0 2 128.156 0.309 50 0 in-vitro ACAALN NC(O)(C(F)(F)F)C(F)(F)F 4240334 169167673 /nfs/dbraw/zinc/16/76/73/169167673.db2.gz KENSSLIXPGVLRV-UHFFFAOYSA-N 0 2 183.051 0.758 50 0 in-vitro ACAALN NC(=S)c1cccnc1 5842709 169167716 /nfs/dbraw/zinc/16/77/16/169167716.db2.gz XQWBMZWDJAZPPX-UHFFFAOYSA-N 0 2 138.195 0.716 50 0 in-vitro ACAALN NC(=S)c1ccoc1 161816 169167969 /nfs/dbraw/zinc/16/79/69/169167969.db2.gz FHPWEMZQNZDEMS-UHFFFAOYSA-N 0 2 127.168 0.914 50 0 in-vitro ACAALN NC(=S)c1ccccc1N 1684445 169167971 /nfs/dbraw/zinc/16/79/71/169167971.db2.gz HPZKAJRFABCGFF-UHFFFAOYSA-N 0 2 152.222 0.903 50 0 in-vitro ACAALN NC(=S)c1cnn2cccnc12 84846978 169167973 /nfs/dbraw/zinc/16/79/73/169167973.db2.gz SQCMCBNIRYVBTG-UHFFFAOYSA-N 0 2 178.220 0.364 50 0 ACAALN NC(=S)c1ncccc1F 75851795 169167997 /nfs/dbraw/zinc/16/79/97/169167997.db2.gz GNEPXIQDRZPPNE-UHFFFAOYSA-N 0 2 156.185 0.855 50 0 ACAALN NC(=S)c1nccs1 26896223 169168038 /nfs/dbraw/zinc/16/80/38/169168038.db2.gz XDORZTKINJTHOT-UHFFFAOYSA-N 0 2 144.224 0.777 50 0 in-vitro ACAALN NC(=S)c1cnccn1 165372 169168040 /nfs/dbraw/zinc/16/80/40/169168040.db2.gz LIURPUMROGYCLW-UHFFFAOYSA-N 0 2 139.183 0.111 50 0 in-vitro ACAALN NC(=S)c1cnn2ccccc12 14808527 169168070 /nfs/dbraw/zinc/16/80/70/169168070.db2.gz WIZMVNAJVUZUFV-UHFFFAOYSA-N 0 2 177.232 0.969 50 0 in-vitro ACAALN NC(=S)c1cscn1 2527456 169168106 /nfs/dbraw/zinc/16/81/06/169168106.db2.gz SOQQSPURSLWWMI-UHFFFAOYSA-N 0 2 144.224 0.777 50 0 in-vitro ACAALN NC(=S)c1ncccn1 36378515 169168116 /nfs/dbraw/zinc/16/81/16/169168116.db2.gz QAUHVPUYFSGVME-UHFFFAOYSA-N 0 2 139.183 0.111 50 0 in-vitro ACAALN NC(=S)c1ccon1 2546134 169168180 /nfs/dbraw/zinc/16/81/80/169168180.db2.gz HDYAFWQNEJFVJB-UHFFFAOYSA-N 0 2 128.156 0.309 50 0 ACAALN NC(=S)c1ccncc1 154867 169168181 /nfs/dbraw/zinc/16/81/81/169168181.db2.gz KPIIGXWUNXGGCP-UHFFFAOYSA-N 0 2 138.195 0.716 50 0 in-vitro ACAALN NC(=S)c1cnc2ccccn12 74942349 169168184 /nfs/dbraw/zinc/16/81/84/169168184.db2.gz VIPNMBHAQAOKBD-UHFFFAOYSA-N 0 2 177.232 0.969 50 0 in-vitro ACAALN NC(=S)N1N=C2CCCCC2C1=O 18192869 169168210 /nfs/dbraw/zinc/16/82/10/169168210.db2.gz ZUFCKIDGWRWRSD-UHFFFAOYSA-N 0 2 197.263 0.559 50 0 ACAALN NC(=S)c1cncnc1 2546144 169168227 /nfs/dbraw/zinc/16/82/27/169168227.db2.gz DLSOCVWDXFSIDM-UHFFFAOYSA-N 0 2 139.183 0.111 50 0 in-vitro ACAALN NC(=S)c1cncc(F)c1 83339635 169168229 /nfs/dbraw/zinc/16/82/29/169168229.db2.gz SQPAPSBWERDQTR-UHFFFAOYSA-N 0 2 156.185 0.855 50 0 ACAALN NC(=S)c1cnco1 2527142 169168312 /nfs/dbraw/zinc/16/83/12/169168312.db2.gz TULKTUDUXQCDLC-UHFFFAOYSA-N 0 2 128.156 0.309 50 0 in-vitro ACAALN NC(=S)c1cncs1 44136740 169168316 /nfs/dbraw/zinc/16/83/16/169168316.db2.gz VMOSVQVYQHMPDD-UHFFFAOYSA-N 0 2 144.224 0.777 50 0 in-vitro ACAALN NC(=S)c1ccccn1 15858193 169168355 /nfs/dbraw/zinc/16/83/55/169168355.db2.gz HYKQYVSNFPWGKQ-UHFFFAOYSA-N 0 2 138.195 0.716 50 0 in-vitro ACAALN NC(=S)c1ccncn1 2546135 169168433 /nfs/dbraw/zinc/16/84/33/169168433.db2.gz DNNQBKNGMFMEIX-UHFFFAOYSA-N 0 2 139.183 0.111 50 0 in-vitro ACAALN NNc1nnc(C(F)(F)F)s1 12336338 169239758 /nfs/dbraw/zinc/23/97/58/169239758.db2.gz SKFBUURCTZKJRA-UHFFFAOYSA-N 0 2 184.146 0.843 50 0 in-vitro ACAALN NNc1nncc(-c2ccccc2)n1 5086707 169239840 /nfs/dbraw/zinc/23/98/40/169239840.db2.gz XNMHGSWBLYFSHI-UHFFFAOYSA-N 0 2 187.206 0.824 50 0 in-vitro ACAALN NN=c1nncc(-c2ccccc2)[nH]1 5086707 169239842 /nfs/dbraw/zinc/23/98/42/169239842.db2.gz XNMHGSWBLYFSHI-UHFFFAOYSA-N 0 2 187.206 0.824 50 0 in-vitro ACAALN NNc1nnc(-c2ccccn2)s1 28002197 169240135 /nfs/dbraw/zinc/24/01/35/169240135.db2.gz RSVONYCWIHNESA-UHFFFAOYSA-N 0 2 193.235 0.886 50 0 in-vitro ACAALN NS(=O)(=O)c1nc2ccccc2[nH]1 6490906 169242492 /nfs/dbraw/zinc/24/24/92/169242492.db2.gz XRGHQBXKSHAQRB-UHFFFAOYSA-N 0 2 197.219 0.210 50 0 in-vitro ACAALN [NH3+][C@@H](c1ccccc1)S(=O)(=O)[O-] 6575724 169249240 /nfs/dbraw/zinc/24/92/40/169249240.db2.gz SFQYPJWMDCFIGD-SSDOTTSWSA-N 0 2 187.220 0.532 50 0 ACAALN [NH3+][C@@H](c1ccccc1)[P@@](=O)([O-])O 1643275 169249263 /nfs/dbraw/zinc/24/92/63/169249263.db2.gz ZKFNOUUKULVDOB-SSDOTTSWSA-N 0 2 187.135 0.822 50 0 biogenic,in-vitro ACAALN [NH3+][C@@H](c1ccccc1)[P@](=O)([O-])O 1643275 169249264 /nfs/dbraw/zinc/24/92/64/169249264.db2.gz ZKFNOUUKULVDOB-SSDOTTSWSA-N 0 2 187.135 0.822 50 0 biogenic,in-vitro ACAALN [NH3+][C@@H]1C[NH2+]Cc2ccccc21 20971893 169256731 /nfs/dbraw/zinc/25/67/31/169256731.db2.gz NMDRYJXTOWQUBS-SECBINFHSA-N 0 2 148.209 0.790 50 0 ACAALN [NH3+][C@H](c1ccccc1)[P@@](=O)([O-])O 1720908 169269608 /nfs/dbraw/zinc/26/96/08/169269608.db2.gz ZKFNOUUKULVDOB-ZETCQYMHSA-N 0 2 187.135 0.822 50 0 biogenic,in-vitro ACAALN [NH3+][C@H](c1ccccc1)[P@](=O)([O-])O 1720908 169269609 /nfs/dbraw/zinc/26/96/09/169269609.db2.gz ZKFNOUUKULVDOB-ZETCQYMHSA-N 0 2 187.135 0.822 50 0 biogenic,in-vitro ACAALN [NH3+][C@H](c1ccccc1)S(=O)(=O)[O-] 1562658 169269724 /nfs/dbraw/zinc/26/97/24/169269724.db2.gz SFQYPJWMDCFIGD-ZETCQYMHSA-N 0 2 187.220 0.532 50 0 ACAALN Nc1cc(=O)[nH]n1-c1ccccn1 5940839 169284046 /nfs/dbraw/zinc/28/40/46/169284046.db2.gz RKYMKZBWOFGDLO-UHFFFAOYSA-N 0 2 176.179 0.143 50 0 ACAALN Nc1cc(=O)[nH]n1-c1ccc(F)cc1 40907097 169284182 /nfs/dbraw/zinc/28/41/82/169284182.db2.gz KRSFBYCHYMVLQN-UHFFFAOYSA-N 0 2 193.181 0.887 50 0 ACAALN Nc1cc(=O)[nH]n1-c1ccccc1F 40907095 169284280 /nfs/dbraw/zinc/28/42/80/169284280.db2.gz TYYKIZIVKRVVOC-UHFFFAOYSA-N 0 2 193.181 0.887 50 0 ACAALN Nc1cc(CC(=O)[O-])cc[nH+]1 21985032 169285612 /nfs/dbraw/zinc/28/56/12/169285612.db2.gz MAPLKZRJKHIYAZ-UHFFFAOYSA-N 0 2 152.153 0.291 50 0 in-vitro ACAALN Nc1cc(CCC(=O)[O-])cc[nH+]1 144698309 169285615 /nfs/dbraw/zinc/28/56/15/169285615.db2.gz PQBXXLGUCNCWQI-UHFFFAOYSA-N 0 2 166.180 0.681 50 0 ACAALN Nc1cc(F)ccc1-c1n[nH]c(=O)[nH]1 42040472 169286552 /nfs/dbraw/zinc/28/65/52/169286552.db2.gz VRGYMOGDXSIYIC-UHFFFAOYSA-N 0 2 194.169 0.486 50 0 ACAALN Nc1cc([NH3+])cc(C(=O)[O-])c1O 34744044 169287674 /nfs/dbraw/zinc/28/76/74/169287674.db2.gz HQURVGSRQBOZEX-UHFFFAOYSA-N 0 2 168.152 0.255 50 0 in-vitro ACAALN Nc1cc2[nH+]c[nH]c2cc1C(=O)[O-] 45820972 169289353 /nfs/dbraw/zinc/28/93/53/169289353.db2.gz ARUKNYKTXCZOHF-UHFFFAOYSA-N 0 2 177.163 0.843 50 0 ACAALN Nc1ccc(-c2nc(=O)o[nH]2)cc1 35881944 169290006 /nfs/dbraw/zinc/29/00/06/169290006.db2.gz DCTSCCYMGLMYKY-UHFFFAOYSA-N 0 2 177.163 0.612 50 0 in-vitro ACAALN Nc1ccc(/C=C/C(=O)[O-])c[nH+]1 38949230 169290212 /nfs/dbraw/zinc/29/02/12/169290212.db2.gz RKTFOZFRTWRSLT-DUXPYHPUSA-N 0 2 164.164 0.762 50 0 in-vitro ACAALN Nc1ccc(-c2n[nH]c(=O)[nH]2)cc1 41637811 169290531 /nfs/dbraw/zinc/29/05/31/169290531.db2.gz PTRGALQIJCOLDX-UHFFFAOYSA-N 0 2 176.179 0.347 50 0 in-vitro ACAALN Nc1ccc(CC(=O)[O-])c[nH+]1 26895496 169291045 /nfs/dbraw/zinc/29/10/45/169291045.db2.gz CKUZZJJDLFBRDE-UHFFFAOYSA-N 0 2 152.153 0.291 50 0 in-vitro ACAALN Nc1ccc(C(=O)[O-])c[nH+]1 334127 169291640 /nfs/dbraw/zinc/29/16/40/169291640.db2.gz ZCIFWRHIEBXBOY-UHFFFAOYSA-N 0 2 138.126 0.362 50 0 in-vitro ACAALN Nc1ccc(CCC(=O)[O-])c[nH+]1 77028192 169291914 /nfs/dbraw/zinc/29/19/14/169291914.db2.gz DNYMWQXLIYJTIO-UHFFFAOYSA-N 0 2 166.180 0.681 50 0 in-vitro ACAALN [NH3+]c1ccc(O)c(C(=O)[O-])c1 1688 169293323 /nfs/dbraw/zinc/29/33/23/169293323.db2.gz KBOPZPXVLCULAV-UHFFFAOYSA-N 0 2 153.137 0.673 50 0 fda ACAALN Nc1cccc(-c2n[nH]c(=O)[nH]2)c1 34604332 169295268 /nfs/dbraw/zinc/29/52/68/169295268.db2.gz DMZMJLYKSZJTIV-UHFFFAOYSA-N 0 2 176.179 0.347 50 0 in-vitro ACAALN Nc1ccc2n[nH]nc2c1 19626986 169295759 /nfs/dbraw/zinc/29/57/59/169295759.db2.gz XSFHICWNEBCMNN-UHFFFAOYSA-N 0 2 134.142 0.540 50 0 in-vitro ACAALN Nc1cccc(C(=O)[O-])[nH+]1 336886 169297138 /nfs/dbraw/zinc/29/71/38/169297138.db2.gz NMCKJFCJIHCHIS-UHFFFAOYSA-N 0 2 138.126 0.362 50 0 in-vitro ACAALN Nc1cccc(C2=NNC(=O)C2)c1 100113513 169297163 /nfs/dbraw/zinc/29/71/63/169297163.db2.gz LSOYNQAPMFBFMA-UHFFFAOYSA-N 0 2 175.191 0.493 50 0 in-vitro ACAALN Nc1cc[nH+]c(C(=O)[O-])c1 2456180 169299557 /nfs/dbraw/zinc/29/95/57/169299557.db2.gz JRZBTJVSAANBEV-UHFFFAOYSA-N 0 2 138.126 0.362 50 0 in-vitro ACAALN Nc1[nH+]c(C(=O)[O-])ccc1O 39206618 169305019 /nfs/dbraw/zinc/30/50/19/169305019.db2.gz RQGZPPDRBLARLZ-UHFFFAOYSA-N 0 2 154.125 0.068 50 0 in-vitro ACAALN Nc1nc(C2CC2)[nH+]cc1C(=O)[O-] 96301137 169305030 /nfs/dbraw/zinc/30/50/30/169305030.db2.gz UIBWDPBARXUJRG-UHFFFAOYSA-N 0 2 179.179 0.634 50 0 in-vitro ACAALN Nc1[nH+]c(N)c(C(=O)[O-])cc1Cl 98213471 169305479 /nfs/dbraw/zinc/30/54/79/169305479.db2.gz PLQMKIQPPSHFPD-UHFFFAOYSA-N 0 2 187.586 0.598 50 0 ACAALN Nc1[nH+]cc(CCC(=O)[O-])s1 60276697 169308068 /nfs/dbraw/zinc/30/80/68/169308068.db2.gz KWNMATRLTBXYKR-UHFFFAOYSA-N 0 2 172.209 0.743 50 0 in-vitro ACAALN Nc1[nH+]cc(CC(=O)[O-])s1 5161639 169308235 /nfs/dbraw/zinc/30/82/35/169308235.db2.gz APIMXAGCLCGUGB-UHFFFAOYSA-N 0 2 158.182 0.352 50 0 in-vitro ACAALN Nc1[nH+]cccc1/C=C/C(=O)[O-] 12359541 169308472 /nfs/dbraw/zinc/30/84/72/169308472.db2.gz HKUVFKTUMTYXQT-ONEGZZNKSA-N 0 2 164.164 0.762 50 0 in-vitro ACAALN Nc1[nH+]cccc1CC(=O)[O-] 34354165 169309339 /nfs/dbraw/zinc/30/93/39/169309339.db2.gz XIOPEJHJRPVVDJ-UHFFFAOYSA-N 0 2 152.153 0.291 50 0 in-vitro ACAALN Nc1[nH+]cnc2[nH]cc(C(=O)[O-])c12 35269952 169310011 /nfs/dbraw/zinc/31/00/11/169310011.db2.gz RZJHZSFLBFVOKR-UHFFFAOYSA-N 0 2 178.151 0.238 50 0 ACAALN Nc1ncnc2[nH]c(Cl)nc12 1595876 169310337 /nfs/dbraw/zinc/31/03/37/169310337.db2.gz FBVALAOQISRDRY-UHFFFAOYSA-N 0 2 169.575 0.589 50 0 ACAALN O=C([O-])C=Cc1c[nH]c[nH+]1 34633903 169334022 /nfs/dbraw/zinc/33/40/22/169334022.db2.gz LOIYMIARKYCTBW-OWOJBTEDSA-N 0 2 138.126 0.508 50 0 endogenous,investigational ACAALN O=C([O-])/C=C/c1[nH]cc[nH+]1 22011211 169335026 /nfs/dbraw/zinc/33/50/26/169335026.db2.gz BLNMENZGNYPNEL-OWOJBTEDSA-N 0 2 138.126 0.508 50 0 ACAALN O=C([O-])C=Cc1c[nH]c[nH+]1 13524067 169335439 /nfs/dbraw/zinc/33/54/39/169335439.db2.gz LOIYMIARKYCTBW-UPHRSURJSA-N 0 2 138.126 0.508 50 0 endogenous,in-man ACAALN O=C([O-])C1CN(c2cccc[nH+]2)C1 83351150 169336642 /nfs/dbraw/zinc/33/66/42/169336642.db2.gz QOIMDRICSWPLLE-UHFFFAOYSA-N 0 2 178.191 0.602 50 0 ACAALN O=C([O-])CCNc1cccc[nH+]1 2571278 169338184 /nfs/dbraw/zinc/33/81/84/169338184.db2.gz IDWUSJOEYZAKSW-UHFFFAOYSA-N 0 2 166.180 0.968 50 0 in-vitro ACAALN O=C([O-])CCCn1cc[nH+]c1 35604894 169338448 /nfs/dbraw/zinc/33/84/48/169338448.db2.gz ZCWMZLARYIDEEZ-UHFFFAOYSA-N 0 2 154.169 0.748 50 0 in-vitro ACAALN O=C([O-])CCn1cc[nH+]c1 169290095 169340007 /nfs/dbraw/zinc/34/00/07/169340007.db2.gz VSFNAZLYGOOSEY-UHFFFAOYSA-N 0 2 140.142 0.358 50 0 ACAALN O=C([O-])CCc1[nH]cc[nH+]1 2527499 169340381 /nfs/dbraw/zinc/34/03/81/169340381.db2.gz LOESLMDNPQYFOG-UHFFFAOYSA-N 0 2 140.142 0.427 50 0 in-vitro ACAALN O=C([O-])CCc1c[nH+]c[nH]1 91688852 169340681 /nfs/dbraw/zinc/34/06/81/169340681.db2.gz ZCKYOWGFRHAZIQ-UHFFFAOYSA-N 0 2 140.142 0.427 50 0 endogenous,in-man ACAALN O=C([O-])CCc1c[nH]c[nH+]1 91688852 169340683 /nfs/dbraw/zinc/34/06/83/169340683.db2.gz ZCKYOWGFRHAZIQ-UHFFFAOYSA-N 0 2 140.142 0.427 50 0 endogenous,in-man ACAALN O=C([O-])COc1cc[nH+]cc1 39191456 169341794 /nfs/dbraw/zinc/34/17/94/169341794.db2.gz CXSWUHSEGMQERG-UHFFFAOYSA-N 0 2 153.137 0.545 50 0 ACAALN O=C([O-])CSCc1[nH]cc[nH+]1 62151964 169342145 /nfs/dbraw/zinc/34/21/45/169342145.db2.gz SFLKBFVLITZBLM-UHFFFAOYSA-N 0 2 172.209 0.728 50 0 in-vitro ACAALN O=C([O-])Cc1c[nH]c[nH+]1 19735138 169344034 /nfs/dbraw/zinc/34/40/34/169344034.db2.gz PRJKNHOMHKJCEJ-UHFFFAOYSA-N 0 2 126.115 0.037 50 0 endogenous,in-man ACAALN O=C([O-])Cc1c[nH+]c[nH]1 19735138 169344035 /nfs/dbraw/zinc/34/40/35/169344035.db2.gz PRJKNHOMHKJCEJ-UHFFFAOYSA-N 0 2 126.115 0.037 50 0 endogenous,in-man ACAALN O=C([O-])Cc1cn2ccccc2[nH+]1 19803354 169344110 /nfs/dbraw/zinc/34/41/10/169344110.db2.gz NYYYTUHPAJSTQV-UHFFFAOYSA-N 0 2 176.175 0.961 50 0 in-vitro ACAALN O=C([O-])Cc1[nH]c2c([nH+]1)CCCC2 76121417 169344195 /nfs/dbraw/zinc/34/41/95/169344195.db2.gz HLPXDEKXQQJSJY-UHFFFAOYSA-N 0 2 180.207 0.916 50 0 ACAALN O=C([O-])Cc1c[nH+]c2ccccn12 87612805 169344273 /nfs/dbraw/zinc/34/42/73/169344273.db2.gz ZVBVKRNOISRONE-UHFFFAOYSA-N 0 2 176.175 0.961 50 0 in-vitro ACAALN O=C(O)O 6827693 169344835 /nfs/dbraw/zinc/34/48/35/169344835.db2.gz BVKZGUZCCUSVTD-UHFFFAOYSA-N 0 2 62.024 0.222 50 0 endogenous,fda ACAALN O=C([O-])Cc1[nH]cc[nH+]1 66348452 169345396 /nfs/dbraw/zinc/34/53/96/169345396.db2.gz WUJUYHMGDPTLMG-UHFFFAOYSA-N 0 2 126.115 0.037 50 0 in-vitro ACAALN O=C([O-])[C@@H](F)n1cc[nH+]c1 39123647 169346103 /nfs/dbraw/zinc/34/61/03/169346103.db2.gz SOTNNZZAFRNWMA-BYPYZUCNSA-N 0 2 144.105 0.436 50 0 ACAALN O=C([O-])[C@@H]1CC(F)(F)C[NH2+]1 33604896 169346881 /nfs/dbraw/zinc/34/68/81/169346881.db2.gz ZPBIYZHGBPBZCK-VKHMYHEASA-N 0 2 151.112 0.068 50 0 in-vitro ACAALN O=C([O-])[C@@H]1CCCc2[nH+]c[nH]c21 39133247 169346892 /nfs/dbraw/zinc/34/68/92/169346892.db2.gz QHDJNTMMLRRWHA-RXMQYKEDSA-N 0 2 166.180 0.914 50 0 in-vitro ACAALN O=C([O-])[C@@H]1CCCc2[nH]c[nH+]c21 39133247 169346893 /nfs/dbraw/zinc/34/68/93/169346893.db2.gz QHDJNTMMLRRWHA-RXMQYKEDSA-N 0 2 166.180 0.914 50 0 in-vitro ACAALN O=C([O-])[C@@H]1CC[C@H](Cn2cc[nH+]c2)O1 51394426 169347955 /nfs/dbraw/zinc/34/79/55/169347955.db2.gz OWYYMPXFSBJXHQ-SFYZADRCSA-N 0 2 196.206 0.515 50 0 ACAALN O=C([O-])[C@@H]1CCc2[nH+]ccn2C1 34499165 169348550 /nfs/dbraw/zinc/34/85/50/169348550.db2.gz IZKSCLJWFFCROV-ZCFIWIBFSA-N 0 2 166.180 0.530 50 0 in-vitro ACAALN O=C([O-])[C@@H]1CCc2[nH+]c[nH]c2C1 12647864 169348719 /nfs/dbraw/zinc/34/87/19/169348719.db2.gz LQXRWFGXMQZLIV-RXMQYKEDSA-N 0 2 166.180 0.599 50 0 in-vitro ACAALN O=C([O-])[C@@H]1CCc2[nH]c[nH+]c2C1 12647864 169348720 /nfs/dbraw/zinc/34/87/20/169348720.db2.gz LQXRWFGXMQZLIV-RXMQYKEDSA-N 0 2 166.180 0.599 50 0 in-vitro ACAALN O=C([O-])[C@@H]1CCc2[nH+]ccn21 82407874 169348845 /nfs/dbraw/zinc/34/88/45/169348845.db2.gz NNZXVRKUFXOFMY-YFKPBYRVSA-N 0 2 152.153 0.455 50 0 ACAALN O=C([O-])[C@@H]1CCc2c[nH+]cn2C1 39082220 169348920 /nfs/dbraw/zinc/34/89/20/169348920.db2.gz NZHZCXDUYSVBIW-ZCFIWIBFSA-N 0 2 166.180 0.530 50 0 in-vitro ACAALN O=C([O-])[C@@H]1CCn2cc[nH+]c2C1 34413240 169348949 /nfs/dbraw/zinc/34/89/49/169348949.db2.gz MHUCACBKXQMSGS-ZCFIWIBFSA-N 0 2 166.180 0.530 50 0 in-vitro ACAALN O=C([O-])[C@@H]1CCn2c[nH+]cc2C1 39082231 169348955 /nfs/dbraw/zinc/34/89/55/169348955.db2.gz JIASDMFGYACABF-ZCFIWIBFSA-N 0 2 166.180 0.530 50 0 in-vitro ACAALN O=C([O-])[C@@H]1CNc2[nH+]cccc2O1 20357940 169349278 /nfs/dbraw/zinc/34/92/78/169349278.db2.gz UKEQICPGQJOSKO-LURJTMIESA-N 0 2 180.163 0.339 50 0 ACAALN O=C([O-])[C@@H]1[NH2+]CCC1(F)F 36458630 169349701 /nfs/dbraw/zinc/34/97/01/169349701.db2.gz AKYUQSFIIOIBHO-VKHMYHEASA-N 0 2 151.112 0.068 50 0 in-vitro ACAALN O=C([O-])[C@@H]1C[C@H]1c1c[nH+]c[nH]1 39066159 169349830 /nfs/dbraw/zinc/34/98/30/169349830.db2.gz WQKPAJNMNYFENC-RFZPGFLSSA-N 0 2 152.153 0.598 50 0 ACAALN O=C([O-])[C@@H]1C[C@H]1c1c[nH]c[nH+]1 39066159 169349831 /nfs/dbraw/zinc/34/98/31/169349831.db2.gz WQKPAJNMNYFENC-RFZPGFLSSA-N 0 2 152.153 0.598 50 0 ACAALN O=C([O-])[C@@H]1Cc2[nH+]ccn2C1 82407837 169350184 /nfs/dbraw/zinc/35/01/84/169350184.db2.gz LVDIWOAWCUVNEP-RXMQYKEDSA-N 0 2 152.153 0.140 50 0 ACAALN O=C([O-])[C@@H]1OCC[C@@H]1Cn1cc[nH+]c1 306150881 169350507 /nfs/dbraw/zinc/35/05/07/169350507.db2.gz FTYRHSFRDFMREB-HTQZYQBOSA-N 0 2 196.206 0.373 50 0 ACAALN O=C([O-])[C@H](F)n1cc[nH+]c1 39123648 169351068 /nfs/dbraw/zinc/35/10/68/169351068.db2.gz SOTNNZZAFRNWMA-SCSAIBSYSA-N 0 2 144.105 0.436 50 0 ACAALN O=C([O-])[C@H]1CC(F)(F)C[NH2+]1 33604897 169351639 /nfs/dbraw/zinc/35/16/39/169351639.db2.gz ZPBIYZHGBPBZCK-GSVOUGTGSA-N 0 2 151.112 0.068 50 0 ACAALN O=C([O-])[C@H]1CCc2c[nH+]cn2C1 39082222 169352482 /nfs/dbraw/zinc/35/24/82/169352482.db2.gz NZHZCXDUYSVBIW-LURJTMIESA-N 0 2 166.180 0.530 50 0 in-vitro ACAALN O=C([O-])[C@H]1CCCc2[nH+]c[nH]c21 39133246 169352500 /nfs/dbraw/zinc/35/25/00/169352500.db2.gz QHDJNTMMLRRWHA-YFKPBYRVSA-N 0 2 166.180 0.914 50 0 in-vitro ACAALN O=C([O-])[C@H]1CCCc2[nH]c[nH+]c21 39133246 169352501 /nfs/dbraw/zinc/35/25/01/169352501.db2.gz QHDJNTMMLRRWHA-YFKPBYRVSA-N 0 2 166.180 0.914 50 0 in-vitro ACAALN O=C([O-])[C@H]1CCc2[nH+]c[nH]c2C1 2512952 169353081 /nfs/dbraw/zinc/35/30/81/169353081.db2.gz LQXRWFGXMQZLIV-YFKPBYRVSA-N 0 2 166.180 0.599 50 0 in-vitro ACAALN O=C([O-])[C@H]1CCc2[nH]c[nH+]c2C1 2512952 169353082 /nfs/dbraw/zinc/35/30/82/169353082.db2.gz LQXRWFGXMQZLIV-YFKPBYRVSA-N 0 2 166.180 0.599 50 0 in-vitro ACAALN O=C([O-])[C@H]1CCc2[nH+]ccn21 82407873 169353392 /nfs/dbraw/zinc/35/33/92/169353392.db2.gz NNZXVRKUFXOFMY-RXMQYKEDSA-N 0 2 152.153 0.455 50 0 ACAALN O=C([O-])[C@H]1CCc2[nH+]ccn2C1 34499162 169353468 /nfs/dbraw/zinc/35/34/68/169353468.db2.gz IZKSCLJWFFCROV-LURJTMIESA-N 0 2 166.180 0.530 50 0 in-vitro ACAALN O=C([O-])[C@H]1CNc2[nH+]cccc2O1 20357941 169353609 /nfs/dbraw/zinc/35/36/09/169353609.db2.gz UKEQICPGQJOSKO-ZCFIWIBFSA-N 0 2 180.163 0.339 50 0 ACAALN O=C([O-])[C@H]1CCn2cc[nH+]c2C1 34413242 169353818 /nfs/dbraw/zinc/35/38/18/169353818.db2.gz MHUCACBKXQMSGS-LURJTMIESA-N 0 2 166.180 0.530 50 0 in-vitro ACAALN O=C([O-])[C@H]1CCn2c[nH+]cc2C1 39082230 169354019 /nfs/dbraw/zinc/35/40/19/169354019.db2.gz JIASDMFGYACABF-LURJTMIESA-N 0 2 166.180 0.530 50 0 in-vitro ACAALN O=C([O-])[C@H]1Cc2[nH+]ccn2C1 82407836 169354582 /nfs/dbraw/zinc/35/45/82/169354582.db2.gz LVDIWOAWCUVNEP-YFKPBYRVSA-N 0 2 152.153 0.140 50 0 ACAALN O=C([O-])[C@H]1[NH2+]CCC1(F)F 36458629 169354695 /nfs/dbraw/zinc/35/46/95/169354695.db2.gz AKYUQSFIIOIBHO-GSVOUGTGSA-N 0 2 151.112 0.068 50 0 in-vitro ACAALN O=C([O-])c1c[nH]c2nc[nH+]cc12 83269554 169355237 /nfs/dbraw/zinc/35/52/37/169355237.db2.gz PSULVWVAFBHGQB-UHFFFAOYSA-N 0 2 163.136 0.656 50 0 in-vitro ACAALN O=C([O-])c1cc(-n2cccn2)cc[nH+]1 36896252 169355334 /nfs/dbraw/zinc/35/53/34/169355334.db2.gz RSHLQDXUKBUQRK-UHFFFAOYSA-N 0 2 189.174 0.966 50 0 in-vitro ACAALN O=C([O-])c1cc(-n2ccnc2)cc[nH+]1 16124560 169355425 /nfs/dbraw/zinc/35/54/25/169355425.db2.gz GFUFIDWOYDZIGB-UHFFFAOYSA-N 0 2 189.174 0.966 50 0 in-vitro ACAALN O=C([O-])c1c[nH]c(C2CC2)[nH+]1 51170605 169355595 /nfs/dbraw/zinc/35/55/95/169355595.db2.gz BCXIWDIIDZVWJO-UHFFFAOYSA-N 0 2 152.153 0.985 50 0 in-vitro ACAALN O=C([O-])c1cc2c(c[nH+]1)OCO2 39058586 169356410 /nfs/dbraw/zinc/35/64/10/169356410.db2.gz AZRROJDKRCFGNS-UHFFFAOYSA-N 0 2 167.120 0.509 50 0 in-vitro ACAALN O=C([O-])c1cc2c(c[nH+]1)OCCO2 66347677 169356732 /nfs/dbraw/zinc/35/67/32/169356732.db2.gz BECXPUGKIFYJJE-UHFFFAOYSA-N 0 2 181.147 0.551 50 0 in-vitro ACAALN O=C([O-])c1cc(OC2COC2)cc[nH+]1 85652904 169356785 /nfs/dbraw/zinc/35/67/85/169356785.db2.gz BXCXFFAXHOTGMS-UHFFFAOYSA-N 0 2 195.174 0.557 50 0 ACAALN O=C([O-])c1ccc(-n2cc[nH+]c2)nc1 2508500 169357182 /nfs/dbraw/zinc/35/71/82/169357182.db2.gz HHWABXGAQNCVFW-UHFFFAOYSA-N 0 2 189.174 0.966 50 0 in-vitro ACAALN O=C([O-])c1ccc(N2CCC2)[nH+]c1 70453842 169357277 /nfs/dbraw/zinc/35/72/77/169357277.db2.gz HKJCIRDBBRQUFG-UHFFFAOYSA-N 0 2 178.191 0.990 50 0 in-vitro ACAALN O=C([O-])c1ccc(-n2cc[nH+]c2)cn1 98180481 169357624 /nfs/dbraw/zinc/35/76/24/169357624.db2.gz XBYIGWROPNLDQM-UHFFFAOYSA-N 0 2 189.174 0.966 50 0 in-vitro ACAALN O=C([O-])c1ccc(-n2cc[nH+]c2)nn1 16124610 169357912 /nfs/dbraw/zinc/35/79/12/169357912.db2.gz QEDHNJSBVURTND-UHFFFAOYSA-N 0 2 190.162 0.361 50 0 ACAALN O=C([O-])c1ccc(O)c[nH+]1 334926 169358439 /nfs/dbraw/zinc/35/84/39/169358439.db2.gz CGRRUFNHHQCLDZ-UHFFFAOYSA-N 0 2 139.110 0.485 50 0 in-vitro ACAALN O=C([O-])c1c[nH+]c2n1CCOC2 82853361 169359179 /nfs/dbraw/zinc/35/91/79/169359179.db2.gz LUZJTZJJRISIMM-UHFFFAOYSA-N 0 2 168.152 0.112 50 0 ACAALN O=C([O-])c1cn(C2CCOCC2)c[nH+]1 98214019 169359447 /nfs/dbraw/zinc/35/94/47/169359447.db2.gz FGOLWHAMDCXCKP-UHFFFAOYSA-N 0 2 196.206 0.933 50 0 ACAALN O=C([O-])c1cn2[nH]ccc2[nH+]1 100028672 169359463 /nfs/dbraw/zinc/35/94/63/169359463.db2.gz BSHRFDLYTAKECP-UHFFFAOYSA-N 0 2 151.125 0.361 50 0 ACAALN O=C([O-])c1cn(CC2CC2)c[nH+]1 96517218 169359525 /nfs/dbraw/zinc/35/95/25/169359525.db2.gz OAWDVBMYXJMTLN-UHFFFAOYSA-N 0 2 166.180 0.991 50 0 ACAALN O=C([O-])c1cn2c([nH+]1)CCCC2 40448488 169359600 /nfs/dbraw/zinc/35/96/00/169359600.db2.gz VSQKTNVCXGXCHB-UHFFFAOYSA-N 0 2 166.180 0.918 50 0 in-vitro ACAALN O=C([O-])c1cn(C2CC2)c[nH+]1 82522413 169359734 /nfs/dbraw/zinc/35/97/34/169359734.db2.gz QAIVKRZQVRDEPE-UHFFFAOYSA-N 0 2 152.153 0.916 50 0 in-vitro ACAALN O=C([O-])c1cn2c([nH+]1)CCC2 82407826 169359837 /nfs/dbraw/zinc/35/98/37/169359837.db2.gz 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169368245 /nfs/dbraw/zinc/36/82/45/169368245.db2.gz OACKMSQTXSOWMU-UHFFFAOYSA-N 0 2 189.174 0.715 50 0 ACAALN O=c1cc(-c2cccs2)[nH][nH]1 100497359 169368499 /nfs/dbraw/zinc/36/84/99/169368499.db2.gz GFBRBQIACOYUGZ-UHFFFAOYSA-N 0 2 166.205 0.972 50 0 in-vitro ACAALN O=C1CC(c2ccccc2)=NN1 100027106 169368749 /nfs/dbraw/zinc/36/87/49/169368749.db2.gz OXRSFHYBIRFJSF-UHFFFAOYSA-N 0 2 160.176 0.911 50 0 in-vitro ACAALN O=C1CCCN1Cc1n[nH]c(=S)o1 6502938 169371461 /nfs/dbraw/zinc/37/14/61/169371461.db2.gz KEFULOLFGBVEJN-UHFFFAOYSA-N 0 2 199.235 0.481 50 0 in-vitro ACAALN O=C1CCC[C@H]1NC(=O)C(F)(F)F 1614218 169372659 /nfs/dbraw/zinc/37/26/59/169372659.db2.gz YGPMJMUHCRQNQP-SCSAIBSYSA-N 0 2 195.140 0.787 50 0 ACAALN O=C1CCC[C@@H]1NC(=O)C(F)(F)F 5600203 169373000 /nfs/dbraw/zinc/37/30/00/169373000.db2.gz YGPMJMUHCRQNQP-BYPYZUCNSA-N 0 2 195.140 0.787 50 0 ACAALN O=C1CC[C@@H](c2n[nH]c(=S)o2)N1 6613392 169375843 /nfs/dbraw/zinc/37/58/43/169375843.db2.gz ZJZNHBMNRVZWGD-VKHMYHEASA-N 0 2 185.208 0.683 50 0 ACAALN O=C1CC[C@H](c2n[nH]c(=S)o2)N1 6613395 169376685 /nfs/dbraw/zinc/37/66/85/169376685.db2.gz ZJZNHBMNRVZWGD-GSVOUGTGSA-N 0 2 185.208 0.683 50 0 ACAALN O=S1(=O)NC=C(O)c2ccccc21 15669440 169379006 /nfs/dbraw/zinc/37/90/06/169379006.db2.gz OBGYOMBTRPHWPP-UHFFFAOYSA-N 0 2 197.215 0.161 50 0 ACAALN O=C1NNC(=O)C1c1ccccc1 2571739 169388541 /nfs/dbraw/zinc/38/85/41/169388541.db2.gz LVPAFBQXTOAGDR-UHFFFAOYSA-N 0 2 176.175 0.772 50 0 ACAALN O=C1Nc2c(ccc(O)c2F)C1=O 238665708 169389076 /nfs/dbraw/zinc/38/90/76/169389076.db2.gz NZWGSVLTJXVDDQ-UHFFFAOYSA-N 0 2 181.122 0.666 50 0 ACAALN O=C1Nc2cc(O)c(F)cc2C1=O 238854231 169389751 /nfs/dbraw/zinc/38/97/51/169389751.db2.gz MYNSTCMJWWUTJJ-UHFFFAOYSA-N 0 2 181.122 0.666 50 0 ACAALN O=c1ccnc2cc[nH]n12 100010781 169421009 /nfs/dbraw/zinc/42/10/09/169421009.db2.gz BUEFDJQUUGMUJO-UHFFFAOYSA-N 0 2 135.126 0.023 50 0 ACAALN O=c1ccnc2cc[nH]n12 100129334 169460738 /nfs/dbraw/zinc/46/07/38/169460738.db2.gz ZRZFBIGKTXTOQY-UHFFFAOYSA-N 0 2 135.126 0.435 50 0 ACAALN CN(C)c1ccc(C(=O)[O-])c[nH+]1 1734973 171002399 /nfs/dbraw/zinc/00/23/99/171002399.db2.gz XWMLEYINWKGSAC-UHFFFAOYSA-N 0 2 166.180 0.846 50 0 in-vitro ACAALN COC1=CC(=O)OC1 2149451 171004727 /nfs/dbraw/zinc/00/47/27/171004727.db2.gz VOYDEHILKLSVNN-UHFFFAOYSA-N 0 2 114.100 0.074 50 0 in-vitro ACAALN O=C1NC(=O)N(C2CCCC2)C1=O 3298507 171009241 /nfs/dbraw/zinc/00/92/41/171009241.db2.gz RVMONZOKUDHZTA-UHFFFAOYSA-N 0 2 182.179 0.007 50 0 in-vitro ACAALN O=C([O-])CNc1cccc[nH+]1 4722056 171013390 /nfs/dbraw/zinc/01/33/90/171013390.db2.gz VWSWWWOLLQGVGN-UHFFFAOYSA-N 0 2 152.153 0.578 50 0 in-vitro ACAALN Nc1ccc([NH3+])cc1C(=O)[O-] 4880181 171014816 /nfs/dbraw/zinc/01/48/16/171014816.db2.gz UONVFNLDGRWLKF-UHFFFAOYSA-N 0 2 152.153 0.549 50 0 in-vitro ACAALN O=c1ncn(-c2cccc(Cl)n2)[nH]1 5763725 171017847 /nfs/dbraw/zinc/01/78/47/171017847.db2.gz UXHMOISHVNOJII-UHFFFAOYSA-N 0 2 196.597 0.609 50 0 in-vitro ACAALN O=c1ncn(-c2cccc(F)n2)[nH]1 5763728 171018029 /nfs/dbraw/zinc/01/80/29/171018029.db2.gz KLNTUXYXMQMTEG-UHFFFAOYSA-N 0 2 180.142 0.095 50 0 ACAALN O=C1NC(=O)[C@@H](c2ccccc2)O1 6116263 171019963 /nfs/dbraw/zinc/01/99/63/171019963.db2.gz SBYYYVAMWBVIIX-SSDOTTSWSA-N 0 2 177.159 0.994 50 0 in-vitro ACAALN O=C1NC(=O)[C@H](c2ccccc2)O1 6116455 171019968 /nfs/dbraw/zinc/01/99/68/171019968.db2.gz SBYYYVAMWBVIIX-ZETCQYMHSA-N 0 2 177.159 0.994 50 0 in-vitro ACAALN S=c1cn[nH][nH]1 12405203 171025285 /nfs/dbraw/zinc/02/52/85/171025285.db2.gz LLCOQBODWBFTDD-UHFFFAOYSA-N 0 2 101.134 0.093 50 0 in-vitro ACAALN O=c1[nH]c(=S)nc2[nH]ccnc1-2 12437152 171025709 /nfs/dbraw/zinc/02/57/09/171025709.db2.gz VSPCYUNOZPCHLL-UHFFFAOYSA-N 0 2 180.192 0.414 50 0 in-vitro ACAALN O=C([O-])c1ccnc(-n2cc[nH+]c2)c1 16124575 171030332 /nfs/dbraw/zinc/03/03/32/171030332.db2.gz XVLXZHOMEIHQBJ-UHFFFAOYSA-N 0 2 189.174 0.966 50 0 in-vitro ACAALN O=c1[nH]c(Cl)nc2[nH]ncc12 16892952 171030987 /nfs/dbraw/zinc/03/09/87/171030987.db2.gz IHMWOTGINGMVHR-UHFFFAOYSA-N 0 2 170.559 0.712 50 0 in-vitro ACAALN O=c1[nH][nH]c(=O)c2c1CCCC2 17044797 171031606 /nfs/dbraw/zinc/03/16/06/171031606.db2.gz IQOSUJMDLDGCKD-UHFFFAOYSA-N 0 2 166.180 0.354 50 0 ACAALN O=C([O-])c1cccnc1-n1cc[nH+]c1 19255613 171033417 /nfs/dbraw/zinc/03/34/17/171033417.db2.gz VOVAQGOCBYJSHC-UHFFFAOYSA-N 0 2 189.174 0.966 50 0 ACAALN O=C([O-])C1(Cn2cc[nH+]c2)CC1 19093180 171033556 /nfs/dbraw/zinc/03/35/56/171033556.db2.gz HPXJEMDSJYIVRG-UHFFFAOYSA-N 0 2 166.180 0.748 50 0 ACAALN CNc1ccc(C(=O)[O-])c[nH+]1 19844625 171035697 /nfs/dbraw/zinc/03/56/97/171035697.db2.gz YDKUKBAONMWJHB-UHFFFAOYSA-N 0 2 152.153 0.822 50 0 in-vitro ACAALN O=c1nc2[nH]c3ccccc3c2n[nH]1 19890533 171036475 /nfs/dbraw/zinc/03/64/75/171036475.db2.gz VQTUJBNRPWJORO-UHFFFAOYSA-N 0 2 186.174 0.799 50 0 ACAALN O=C([O-])c1cccc(CO)[nH+]1 20357751 171038363 /nfs/dbraw/zinc/03/83/63/171038363.db2.gz SWQMSUWYOLDNBU-UHFFFAOYSA-N 0 2 153.137 0.272 50 0 in-vitro ACAALN O=C([O-])c1cccc(-n2cc[nH+]c2)n1 20357744 171039038 /nfs/dbraw/zinc/03/90/38/171039038.db2.gz GWEGTYZDIZZFDF-UHFFFAOYSA-N 0 2 189.174 0.966 50 0 in-vitro ACAALN O=C([O-])c1[nH+]ccn1CC1CC1 20444918 171039409 /nfs/dbraw/zinc/03/94/09/171039409.db2.gz FBDXALHIOFLLBS-UHFFFAOYSA-N 0 2 166.180 0.991 50 0 ACAALN O=C1C=C(Br)CO1 30677957 171048994 /nfs/dbraw/zinc/04/89/94/171048994.db2.gz GQSKFTFPHAXZSA-UHFFFAOYSA-N 0 2 162.970 0.822 50 0 in-vitro ACAALN Nc1c(C(=O)[O-])n[nH+]c2ccccc12 33893236 171052355 /nfs/dbraw/zinc/05/23/55/171052355.db2.gz HBFRLZPYEYCGTQ-UHFFFAOYSA-N 0 2 189.174 0.910 50 0 ACAALN O=C1NC(=O)N(C2CCCCC2)C1=O 36924134 171062260 /nfs/dbraw/zinc/06/22/60/171062260.db2.gz GTRAYSWZNRCJMV-UHFFFAOYSA-N 0 2 196.206 0.398 50 0 ACAALN NC(=O)c1cc(C=O)ccc1O 39147628 171076938 /nfs/dbraw/zinc/07/69/38/171076938.db2.gz UIFAWCVGHFXLDS-UHFFFAOYSA-N 0 2 165.148 0.304 50 0 in-vitro ACAALN O=C([O-])c1[nH+]cccc1OCCO 42394078 171085657 /nfs/dbraw/zinc/08/56/57/171085657.db2.gz LGKMEFGJZVAOKR-UHFFFAOYSA-N 0 2 183.163 0.151 50 0 in-vitro ACAALN O=C([O-])c1ccc[nH+]c1NCCCO 42783957 171086327 /nfs/dbraw/zinc/08/63/27/171086327.db2.gz UAIGELSUKBKTRV-UHFFFAOYSA-N 0 2 196.206 0.574 50 0 ACAALN O=C([O-])c1ccc[nH+]c1NCCO 42783860 171086795 /nfs/dbraw/zinc/08/67/95/171086795.db2.gz FTLDWPXYMRSICF-UHFFFAOYSA-N 0 2 182.179 0.184 50 0 ACAALN [NH3+]C1=C(C(=O)[O-])CCC1 44226486 171089947 /nfs/dbraw/zinc/08/99/47/171089947.db2.gz IEENBFOXBSLDSO-UHFFFAOYSA-N 0 2 127.143 0.468 50 0 ACAALN O=c1[nH]nc(CC(F)(F)F)o1 49584927 171094579 /nfs/dbraw/zinc/09/45/79/171094579.db2.gz FEXLBOLRQDDYCG-UHFFFAOYSA-N 0 2 168.074 0.880 50 0 in-vitro ACAALN O=C([O-])c1[nH+]cnc2[nH]ccc12 72120002 171109712 /nfs/dbraw/zinc/10/97/12/171109712.db2.gz CSVBAOOXLRAOLW-UHFFFAOYSA-N 0 2 163.136 0.656 50 0 in-vitro ACAALN O=C([O-])c1[nH+]cnc2n[nH]cc12 72267042 171110756 /nfs/dbraw/zinc/11/07/56/171110756.db2.gz AZJPEYXFODAMIE-UHFFFAOYSA-N 0 2 164.124 0.051 50 0 ACAALN O=c1[nH][nH]c(=O)c2sccc12 82048591 171121357 /nfs/dbraw/zinc/12/13/57/171121357.db2.gz KWBNTVHZVCVOAV-UHFFFAOYSA-N 0 2 168.177 0.278 50 0 in-vitro ACAALN O=C([O-])c1[nH+]cn2c1CCCC2 82851844 171125429 /nfs/dbraw/zinc/12/54/29/171125429.db2.gz KTNSTKIQHRRDKI-UHFFFAOYSA-N 0 2 166.180 0.918 50 0 ACAALN Cn1cncc1[C@H](C(=O)[O-])[NH+](C)C 85171895 171131970 /nfs/dbraw/zinc/13/19/70/171131970.db2.gz ODNDGSYWFCFBHR-SSDOTTSWSA-N 0 2 183.211 0.107 50 0 biogenic ACAALN O=Cc1cccc(C(=O)[O-])[nH+]1 34215766 171135471 /nfs/dbraw/zinc/13/54/71/171135471.db2.gz DAUQNAWDINBWER-UHFFFAOYSA-N 0 2 151.121 0.592 50 0 in-vitro ACAALN O=C([O-])CC1=CSC2=[NH+]CCN12 100020326 171143388 /nfs/dbraw/zinc/14/33/88/171143388.db2.gz KYLGVTXSFSDBGX-UHFFFAOYSA-N 0 2 184.220 0.721 50 0 in-vitro ACAALN [NH3+]C1=C(C(=O)[O-])CCCC1 100080260 171143726 /nfs/dbraw/zinc/14/37/26/171143726.db2.gz DKLKZOIVBZXREC-UHFFFAOYSA-N 0 2 141.170 0.858 50 0 ACAALN Cn1ccc([C@H](C(=O)[O-])[NH+](C)C)n1 218776602 171182601 /nfs/dbraw/zinc/18/26/01/171182601.db2.gz VUHOPSXHXVYCNZ-SSDOTTSWSA-N 0 2 183.211 0.107 50 0 biogenic ACAALN Sc1ccccc1-n1cnnn1 96306188 171185753 /nfs/dbraw/zinc/18/57/53/171185753.db2.gz GYIBRRJMZVREMV-UHFFFAOYSA-N 0 2 178.220 0.951 50 0 ACAALN O=C([O-])c1[nH+]cccc1OC1COC1 98214147 171200288 /nfs/dbraw/zinc/20/02/88/171200288.db2.gz VLEFACHFHSNYGF-UHFFFAOYSA-N 0 2 195.174 0.557 50 0 ACAALN O=C1C=NN(CC(F)F)C1 161880110 344200096 /nfs/dbraw/zinc/20/00/96/344200096.db2.gz QJXRBBINZQXWEY-UHFFFAOYSA-N 0 2 148.112 0.854 50 0 ACAALN Cn1ccc([C@@H](C(=O)[O-])[NH+](C)C)n1 218776694 344416278 /nfs/dbraw/zinc/41/62/78/344416278.db2.gz VUHOPSXHXVYCNZ-ZETCQYMHSA-N 0 2 183.211 0.107 50 0 biogenic ACAALN CC(C(N)=O)=C(O)c1ccncc1 224070455 344465839 /nfs/dbraw/zinc/46/58/39/344465839.db2.gz CJPUAIIYKHEZDL-ZCFIWIBFSA-N 0 2 178.191 0.386 50 0 ACAALN O=C([O-])c1nccnc1-n1cc[nH+]c1 16124602 207351714 /nfs/dbraw/zinc/35/17/14/207351714.db2.gz CRPWLCYSHYRTIA-UHFFFAOYSA-N 0 2 190.162 0.361 50 0 ACAALN [O-][n+]1cccc(O)c1 152770 342928637 /nfs/dbraw/zinc/92/86/37/342928637.db2.gz YMEZKRMAPQIBQH-UHFFFAOYSA-N 0 2 111.100 0.026 50 0 in-vitro ACAALN O=C([O-])c1[nH+]cccc1O 157108 342929328 /nfs/dbraw/zinc/92/93/28/342929328.db2.gz BRARRAHGNDUELT-UHFFFAOYSA-N 0 2 139.110 0.485 50 0 endogenous,in-man ACAALN C[S@@](=O)C=C(O)c1ccccc1O 269345 342932371 /nfs/dbraw/zinc/93/23/71/342932371.db2.gz FWLIEUDMZIYEAW-ZDUSSCGKSA-N 0 2 198.243 0.953 50 0 ACAALN CC1(C)C[NH+]=C(N2CC[NH2+]CC2)S1 333023 342933633 /nfs/dbraw/zinc/93/36/33/342933633.db2.gz BKUDSGWZPKYESY-UHFFFAOYSA-N 0 2 199.323 0.773 50 0 in-vitro ACAALN Cc1nc2ccccc2c(=O)n1O 344363 342934457 /nfs/dbraw/zinc/93/44/57/342934457.db2.gz SVWRTXYWBOQPGD-UHFFFAOYSA-N 0 2 176.175 0.942 50 0 ACAALN Cc1cc([NH3+])cc(C(=O)[O-])c1O 803507 342941531 /nfs/dbraw/zinc/94/15/31/342941531.db2.gz PYZAJVNHGMYHFW-UHFFFAOYSA-N 0 2 167.164 0.981 50 0 in-vitro ACAALN Cc1nnc(NS(C)(=O)=O)s1 1006301 342942664 /nfs/dbraw/zinc/94/26/64/342942664.db2.gz SUFUAKJTXOWVSS-UHFFFAOYSA-N 0 2 193.253 0.218 50 0 ACAALN Cc1nc(N)c(C(=O)[O-])c[nH+]1 1595508 342950497 /nfs/dbraw/zinc/95/04/97/342950497.db2.gz BAHPFHNUYPSRBK-UHFFFAOYSA-N 0 2 153.141 0.065 50 0 in-vitro ACAALN Cc1[nH]cc(C(=O)[O-])[nH+]1 1701248 342960339 /nfs/dbraw/zinc/96/03/39/342960339.db2.gz DTUIYOVMTFYCBZ-UHFFFAOYSA-N 0 2 126.115 0.416 50 0 in-vitro ACAALN C[N@@H+]1CSC[C@@H]1C(=O)[O-] 1743372 342963482 /nfs/dbraw/zinc/96/34/82/342963482.db2.gz HAWVIMZLOKHWMU-SCSAIBSYSA-N 0 2 147.199 0.076 50 0 in-vitro ACAALN C[N@H+]1CSC[C@@H]1C(=O)[O-] 1743372 342963485 /nfs/dbraw/zinc/96/34/85/342963485.db2.gz HAWVIMZLOKHWMU-SCSAIBSYSA-N 0 2 147.199 0.076 50 0 in-vitro ACAALN Cc1cc(=O)[nH]o1 2030961 342967570 /nfs/dbraw/zinc/96/75/70/342967570.db2.gz KGVPNLBXJKTABS-UHFFFAOYSA-N 0 2 99.089 0.689 50 0 in-vitro ACAALN CN(C)c1cc[nH+]c(C(=O)[O-])c1 2456185 342972156 /nfs/dbraw/zinc/97/21/56/342972156.db2.gz VCLGAZSRYZRTSE-UHFFFAOYSA-N 0 2 166.180 0.846 50 0 in-vitro ACAALN Cc1ccn(Cc2n[nH]c(=S)o2)n1 2537801 342975391 /nfs/dbraw/zinc/97/53/91/342975391.db2.gz SAAOPXZRPWGIDA-UHFFFAOYSA-N 0 2 196.235 0.912 50 0 ACAALN CCn1cc[nH+]c1C(=O)[O-] 2650686 342979627 /nfs/dbraw/zinc/97/96/27/342979627.db2.gz FTZHODMUSZODBY-UHFFFAOYSA-N 0 2 140.142 0.601 50 0 in-vitro ACAALN Cc1c(N)c[nH+]cc1C(=O)[O-] 3881109 342985826 /nfs/dbraw/zinc/98/58/26/342985826.db2.gz XDKILAGIFJBHEA-UHFFFAOYSA-N 0 2 152.153 0.670 50 0 ACAALN CC(C)Sc1n[nH]c(=S)n1N 3888205 342986087 /nfs/dbraw/zinc/98/60/87/342986087.db2.gz DIGXPCHDYWEOQJ-UHFFFAOYSA-N 0 2 190.297 0.781 50 0 ACAALN CC1=NN(C2=NCCS2)C(=O)C1 4089832 342986917 /nfs/dbraw/zinc/98/69/17/342986917.db2.gz CSOFHWHOUFZJSX-UHFFFAOYSA-N 0 2 183.236 0.697 50 0 ACAALN Cc1cc(NCC(=O)[O-])nc[nH+]1 4071053 342987029 /nfs/dbraw/zinc/98/70/29/342987029.db2.gz VBXWAUGEXGPJRB-UHFFFAOYSA-N 0 2 167.168 0.282 50 0 ACAALN C[N@@H+]1CSC[C@H]1C(=O)[O-] 5180965 342999562 /nfs/dbraw/zinc/99/95/62/342999562.db2.gz HAWVIMZLOKHWMU-BYPYZUCNSA-N 0 2 147.199 0.076 50 0 in-vitro ACAALN Cc1cc(=O)n2nc(C)[nH]c2n1 5612133 343005672 /nfs/dbraw/zinc/00/56/72/343005672.db2.gz XHALDIFKSJQPGL-UHFFFAOYSA-N 0 2 164.168 0.034 50 0 ACAALN Cc1cc(C)c2c(=O)[nH]c(=O)nc-2[nH]1 6493716 343015180 /nfs/dbraw/zinc/01/51/80/343015180.db2.gz GWRLBRPCUYQBGI-UHFFFAOYSA-N 0 2 191.190 0.228 50 0 ACAALN CCCCn1c(=O)cc(O)[nH]c1=O 7261573 343017208 /nfs/dbraw/zinc/01/72/08/343017208.db2.gz HBJDKUILXQYCHV-UHFFFAOYSA-N 0 2 184.195 0.255 50 0 ACAALN CCCCn1c(O)cc(=O)[nH]c1=O 7261573 343017212 /nfs/dbraw/zinc/01/72/12/343017212.db2.gz HBJDKUILXQYCHV-UHFFFAOYSA-N 0 2 184.195 0.255 50 0 ACAALN Cc1cc(=O)[nH][nH]c1=O 8616895 343019050 /nfs/dbraw/zinc/01/90/50/343019050.db2.gz QAVYOWFNXMHVEL-UHFFFAOYSA-N 0 2 126.115 0.196 50 0 in-vitro ACAALN Cc1nn2c(=O)c3c(nc2[nH]1)CCC3 8602321 343019120 /nfs/dbraw/zinc/01/91/20/343019120.db2.gz SRJOWISKHZCADO-UHFFFAOYSA-N 0 2 190.206 0.627 50 0 ACAALN Cc1nn2c(=O)c(C)c(C)nc2[nH]1 9189980 343020995 /nfs/dbraw/zinc/02/09/95/343020995.db2.gz YNZCUSROEREQGV-UHFFFAOYSA-N 0 2 178.195 0.343 50 0 in-vitro ACAALN Cc1nn2c(=O)c(N)c(C)nc2[nH]1 9604815 343021613 /nfs/dbraw/zinc/02/16/13/343021613.db2.gz ISUDSUKPJJOHQO-UHFFFAOYSA-N 0 2 179.183 0.029 50 0 ACAALN Cc1nnc(NCC(C)C)[nH]c1=O 11990303 343028350 /nfs/dbraw/zinc/02/83/50/343028350.db2.gz SQHUEOOHRFOPFY-UHFFFAOYSA-N 0 2 182.227 0.541 50 0 ACAALN CCc1c(O)[nH]c(=S)[nH]c1=O 12653741 343032040 /nfs/dbraw/zinc/03/20/40/343032040.db2.gz KEBHIEYNAGFLSF-UHFFFAOYSA-N 0 2 172.209 0.739 50 0 ACAALN CCCCCc1n[nH]c(=O)[nH]c1=O 16887347 343044529 /nfs/dbraw/zinc/04/45/29/343044529.db2.gz GZPLKGBFEYEFLF-UHFFFAOYSA-N 0 2 183.211 0.191 50 0 ACAALN C[C@]([NH3+])(CC(=O)[O-])C(F)(F)F 17414432 343046948 /nfs/dbraw/zinc/04/69/48/343046948.db2.gz JXQZNGJGCYARFA-BYPYZUCNSA-N 0 2 171.118 0.741 50 0 ACAALN Cc1cc(=O)n2nc[nH]c2n1 17992563 343047694 /nfs/dbraw/zinc/04/76/94/343047694.db2.gz ZUIVNYGZFPOXFW-UHFFFAOYSA-N 0 2 150.141 0.138 50 0 in-vitro ACAALN CCc1nn2c(=O)cc(C)nc2[nH]1 18244219 343048196 /nfs/dbraw/zinc/04/81/96/343048196.db2.gz NXBDWXULDFBEMC-UHFFFAOYSA-N 0 2 178.195 0.701 50 0 ACAALN Cc1c[nH]c(C(=O)[O-])[nH+]1 19093618 343051235 /nfs/dbraw/zinc/05/12/35/343051235.db2.gz JYKNMRPMJXDBJS-UHFFFAOYSA-N 0 2 126.115 0.416 50 0 in-vitro ACAALN CN(CC(=O)[O-])c1cccc[nH+]1 19436540 343055018 /nfs/dbraw/zinc/05/50/18/343055018.db2.gz QDKWXVPNPFDKEY-UHFFFAOYSA-N 0 2 166.180 0.602 50 0 in-vitro ACAALN Cc1[nH+]c[nH]c1CC(=O)[O-] 20438965 343073328 /nfs/dbraw/zinc/07/33/28/343073328.db2.gz BINCHKHDIQXADS-UHFFFAOYSA-N 0 2 140.142 0.345 50 0 in-vitro ACAALN Cc1[nH]c[nH+]c1CC(=O)[O-] 20438965 343073330 /nfs/dbraw/zinc/07/33/30/343073330.db2.gz BINCHKHDIQXADS-UHFFFAOYSA-N 0 2 140.142 0.345 50 0 in-vitro ACAALN Cc1cc(=O)n2[nH]ccc2n1 32938006 343103776 /nfs/dbraw/zinc/10/37/76/343103776.db2.gz HZSTVWBHDTTXEW-UHFFFAOYSA-N 0 2 149.153 0.331 50 0 in-vitro ACAALN Cc1nn2c(S)nnc2s1 33846226 343107209 /nfs/dbraw/zinc/10/72/09/343107209.db2.gz PDASXRXJUZFOPX-UHFFFAOYSA-N 0 2 172.238 0.783 50 0 ACAALN CCn1c[nH+]c(C(=O)[O-])c1 34445707 343119370 /nfs/dbraw/zinc/11/93/70/343119370.db2.gz GWKQLHRGJVYPOJ-UHFFFAOYSA-N 0 2 140.142 0.601 50 0 ACAALN Cc1[nH]c2c([nH+]1)CC[C@@H](C(=O)[O-])C2 34479622 343119948 /nfs/dbraw/zinc/11/99/48/343119948.db2.gz UTSSXYRZEMUIAT-ZCFIWIBFSA-N 0 2 180.207 0.908 50 0 ACAALN Cc1[nH]c2c([nH+]1)C[C@H](C(=O)[O-])CC2 34479622 343119950 /nfs/dbraw/zinc/11/99/50/343119950.db2.gz UTSSXYRZEMUIAT-ZCFIWIBFSA-N 0 2 180.207 0.908 50 0 ACAALN Cc1[nH]c2c([nH+]1)CC[C@H](C(=O)[O-])C2 34479621 343119997 /nfs/dbraw/zinc/11/99/97/343119997.db2.gz UTSSXYRZEMUIAT-LURJTMIESA-N 0 2 180.207 0.908 50 0 ACAALN Cc1[nH]c2c([nH+]1)C[C@@H](C(=O)[O-])CC2 34479621 343119998 /nfs/dbraw/zinc/11/99/98/343119998.db2.gz UTSSXYRZEMUIAT-LURJTMIESA-N 0 2 180.207 0.908 50 0 ACAALN C[C@H](CC(=O)[O-])n1cc[nH+]c1 34781185 343125157 /nfs/dbraw/zinc/12/51/57/343125157.db2.gz HLJDXGSNNOEKJD-ZCFIWIBFSA-N 0 2 154.169 0.919 50 0 biogenic,in-vitro ACAALN Cn1[nH]c(-c2ccncc2)cc1=O 36379666 343144884 /nfs/dbraw/zinc/14/48/84/343144884.db2.gz PRQFZTRTGUWWJH-UHFFFAOYSA-N 0 2 175.191 0.648 50 0 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/nfs/dbraw/zinc/19/59/25/343195925.db2.gz DLGHJWMQPMUJTE-UHFFFAOYSA-N 0 2 152.153 0.670 50 0 ACAALN Cc1[nH+]cc(C(=O)[O-])cc1N 39066228 343195932 /nfs/dbraw/zinc/19/59/32/343195932.db2.gz KDQUXBVINRXSSD-UHFFFAOYSA-N 0 2 152.153 0.670 50 0 in-vitro ACAALN Cc1cc(C(=O)[O-])c(N)c[nH+]1 39066258 343196002 /nfs/dbraw/zinc/19/60/02/343196002.db2.gz BXOBZGPEZABVEA-UHFFFAOYSA-N 0 2 152.153 0.670 50 0 in-vitro ACAALN CCn1nc(Br)[nH]c1=O 49584945 343276109 /nfs/dbraw/zinc/27/61/09/343276109.db2.gz DPNFETVBWMNYHR-UHFFFAOYSA-N 0 2 192.016 0.354 50 0 in-vitro ACAALN CN(C)c1cccc(C(=O)[O-])[nH+]1 51042320 343288206 /nfs/dbraw/zinc/28/82/06/343288206.db2.gz JKGDTVHJRLJIIR-UHFFFAOYSA-N 0 2 166.180 0.846 50 0 in-vitro ACAALN Cc1cc[nH+]c(C(=O)[O-])c1O 60075865 343350663 /nfs/dbraw/zinc/35/06/63/343350663.db2.gz FGIOYVALQZKTOU-UHFFFAOYSA-N 0 2 153.137 0.794 50 0 in-vitro ACAALN Cc1c(C(=O)[O-])[nH+]cn1C 66354495 343410330 /nfs/dbraw/zinc/41/03/30/343410330.db2.gz MJWMSFLDPWTOSC-UHFFFAOYSA-N 0 2 140.142 0.427 50 0 ACAALN Cc1nc2ccc(O)cc2c(=O)n1O 66442578 343410420 /nfs/dbraw/zinc/41/04/20/343410420.db2.gz KJHNGGVFROMDRF-UHFFFAOYSA-N 0 2 192.174 0.648 50 0 biogenic ACAALN CNC(=O)c1ccc2nnn(O)c2c1 67321358 343410912 /nfs/dbraw/zinc/41/09/12/343410912.db2.gz JJQCBZYDSLZQAQ-UHFFFAOYSA-N 0 2 192.178 0.028 50 0 ACAALN Cc1cc(O)n2nnnc2c1 67630539 343410961 /nfs/dbraw/zinc/41/09/61/343410961.db2.gz SCHJCXIWSAAKTK-UHFFFAOYSA-N 0 2 150.141 0.138 50 0 ACAALN Cc1[nH+]c(C(=O)[O-])cn1C 71493997 343554054 /nfs/dbraw/zinc/55/40/54/343554054.db2.gz OVQYUZCIUNHTEK-UHFFFAOYSA-N 0 2 140.142 0.427 50 0 ACAALN Cc1nc2cc[nH]n2c(=O)c1C 71474321 343552867 /nfs/dbraw/zinc/55/28/67/343552867.db2.gz JHODNYRWCLLGEN-UHFFFAOYSA-N 0 2 163.180 0.639 50 0 ACAALN Cc1cc2ncccc2c(=O)n1O 71774373 343558230 /nfs/dbraw/zinc/55/82/30/343558230.db2.gz ULDAGIUSMNXVBU-UHFFFAOYSA-N 0 2 176.175 0.942 50 0 ACAALN Cc1c[nH]c(CCC(=O)[O-])[nH+]1 72233213 343567365 /nfs/dbraw/zinc/56/73/65/343567365.db2.gz IIKXURPDAZOOQO-UHFFFAOYSA-N 0 2 154.169 0.735 50 0 ACAALN Cc1c[nH+]c(CCC(=O)[O-])[nH]1 72233213 343567367 /nfs/dbraw/zinc/56/73/67/343567367.db2.gz IIKXURPDAZOOQO-UHFFFAOYSA-N 0 2 154.169 0.735 50 0 ACAALN O=C([O-])Cc1c[nH+]cn1C1CC1 74338088 343572085 /nfs/dbraw/zinc/57/20/85/343572085.db2.gz GEBUZOKSRNXFJD-UHFFFAOYSA-N 0 2 166.180 0.845 50 0 ACAALN C[N@@H+]1CCc2sc(C(=O)[O-])nc2C1 75852063 343578836 /nfs/dbraw/zinc/57/88/36/343578836.db2.gz LCZNWXYYTKYUGV-UHFFFAOYSA-N 0 2 198.247 0.829 50 0 ACAALN C[N@H+]1CCc2sc(C(=O)[O-])nc2C1 75852063 343578838 /nfs/dbraw/zinc/57/88/38/343578838.db2.gz LCZNWXYYTKYUGV-UHFFFAOYSA-N 0 2 198.247 0.829 50 0 ACAALN CCc1[nH]c[nH+]c1C(=O)[O-] 77260246 343580780 /nfs/dbraw/zinc/58/07/80/343580780.db2.gz XOHKCCMVSAJWFL-UHFFFAOYSA-N 0 2 140.142 0.670 50 0 ACAALN C[C@H]1SC(=O)NC1=O 82046629 343594915 /nfs/dbraw/zinc/59/49/15/343594915.db2.gz PTXFGUVCXVEZET-UWTATZPHSA-N 0 2 131.156 0.358 50 0 ACAALN CCc1c(C)o[nH]c1=O 82220953 343595998 /nfs/dbraw/zinc/59/59/98/343595998.db2.gz 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CN(C)c1cccc(CC(=O)[O-])[nH+]1 83273546 343618459 /nfs/dbraw/zinc/61/84/59/343618459.db2.gz VWGXHZMRURVTHH-UHFFFAOYSA-N 0 2 180.207 0.775 50 0 ACAALN Cn1cncc1[C@@H](C(=O)[O-])[NH+](C)C 85171893 343641341 /nfs/dbraw/zinc/64/13/41/343641341.db2.gz ODNDGSYWFCFBHR-ZETCQYMHSA-N 0 2 183.211 0.107 50 0 biogenic ACAALN O=c1nc2[nH]cc(F)cc-2c(=O)[nH]1 95629784 343685101 /nfs/dbraw/zinc/68/51/01/343685101.db2.gz LAMMUQIWOZBYSL-UHFFFAOYSA-N 0 2 181.126 0.575 50 0 ACAALN C[C@H](C(=O)[O-])n1cc[nH+]c1 95923565 343690103 /nfs/dbraw/zinc/69/01/03/343690103.db2.gz SFWQHFXRVMKCLS-RXMQYKEDSA-N 0 2 140.142 0.529 50 0 in-vitro ACAALN CC1=NN(C)C(=O)C1 100003528 343707938 /nfs/dbraw/zinc/70/79/38/343707938.db2.gz NDELSWXIAJLWOU-UHFFFAOYSA-N 0 2 112.132 0.224 50 0 ACAALN CC1=NN(C)C(=O)C1 100004082 343707954 /nfs/dbraw/zinc/70/79/54/343707954.db2.gz RAECFQNUIFBPCT-UHFFFAOYSA-N 0 2 112.132 0.434 50 0 in-vitro ACAALN Cc1cc(=O)n2nc(C)[nH]c2n1 100028582 343709310 /nfs/dbraw/zinc/70/93/10/343709310.db2.gz LJSPDQNEOIJOKZ-UHFFFAOYSA-N 0 2 164.168 0.447 50 0 ACAALN Cc1cc(=O)n2[nH]ccc2n1 100071501 343710439 /nfs/dbraw/zinc/71/04/39/343710439.db2.gz CSVSURSIOXXMGL-UHFFFAOYSA-N 0 2 149.153 0.743 50 0 in-vitro ACAALN Cc1nn2c(=O)cc(C(C)C)nc2[nH]1 100128926 343711407 /nfs/dbraw/zinc/71/14/07/343711407.db2.gz ZRLXWRPBRRVUPP-UHFFFAOYSA-N 0 2 192.222 0.849 50 0 in-vitro ACAALN CCC1=NN(C)C(=O)C1 100128916 343711495 /nfs/dbraw/zinc/71/14/95/343711495.db2.gz UIARRXNAPPSDFS-UHFFFAOYSA-N 0 2 126.159 0.615 50 0 ACAALN CCc1nn2c(=O)cc(C)nc2[nH]1 100137508 343711724 /nfs/dbraw/zinc/71/17/24/343711724.db2.gz SYPMBCKXHBWLMY-UHFFFAOYSA-N 0 2 178.195 0.288 50 0 ACAALN Cc1nn2c(=O)c3c(nc2[nH]1)CCC3 100219825 343712929 /nfs/dbraw/zinc/71/29/29/343712929.db2.gz MYXVAUFDDVSDIF-UHFFFAOYSA-N 0 2 190.206 0.215 50 0 ACAALN Cc1cc(=O)n2c(C)n[nH]c2n1 100907069 343721095 /nfs/dbraw/zinc/72/10/95/343721095.db2.gz UWDLQMHXJXYGEW-UHFFFAOYSA-N 0 2 164.168 0.034 50 0 ACAALN CCCCCn1c(=O)cc(O)[nH]c1=O 110760187 343753717 /nfs/dbraw/zinc/75/37/17/343753717.db2.gz ZQVXGEUYULCYDF-UHFFFAOYSA-N 0 2 198.222 0.645 50 0 ACAALN CCCCCn1c(O)cc(=O)[nH]c1=O 110760187 343753718 /nfs/dbraw/zinc/75/37/18/343753718.db2.gz ZQVXGEUYULCYDF-UHFFFAOYSA-N 0 2 198.222 0.645 50 0 ACAALN COCc1cc(=O)n(C)[nH]1 116396554 343769795 /nfs/dbraw/zinc/76/97/95/343769795.db2.gz QBDNHYALNVPTFA-UHFFFAOYSA-N 0 2 142.158 0.272 50 0 ACAALN CCc1c(C)nc2[nH]c(C)nn2c1=O 127914617 343821110 /nfs/dbraw/zinc/82/11/10/343821110.db2.gz NBSRPSNFYPBKIX-UHFFFAOYSA-N 0 2 192.222 0.597 50 0 ACAALN CCOC(=O)C=C([O-])c1cn(C)c[nH+]1 201037137 344364371 /nfs/dbraw/zinc/36/43/71/344364371.db2.gz LJDFNSHOMHTHRE-UHFFFAOYSA-N 0 2 196.206 0.556 50 0 ACAALN Cc1cc2[nH+]c(C(=O)[O-])cn2cn1 212689212 344380300 /nfs/dbraw/zinc/38/03/00/344380300.db2.gz PIJVBIJHQYZFOJ-UHFFFAOYSA-N 0 2 177.163 0.736 50 0 ACAALN Cc1nccc2[nH+]c(C(=O)[O-])cn12 212690158 344380422 /nfs/dbraw/zinc/38/04/22/344380422.db2.gz ZIUJJTNVCSOADN-UHFFFAOYSA-N 0 2 177.163 0.736 50 0 ACAALN 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351430091 /nfs/dbraw/zinc/43/00/91/351430091.db2.gz DJHNDPHQSQMESD-UHFFFAOYSA-N 0 2 197.581 0.677 50 0 ACAALN O=c1[nH]nc(CNc2ccccc2)[nH]1 34925642 351445667 /nfs/dbraw/zinc/44/56/67/351445667.db2.gz CFWMUIJJOPYKFO-UHFFFAOYSA-N 0 2 190.206 0.710 50 0 ACAALN CC[C@@H](C(=O)[O-])n1cc[nH+]c1 37374118 351466601 /nfs/dbraw/zinc/46/66/01/351466601.db2.gz RYIFBESXYBFFFR-LURJTMIESA-N 0 2 154.169 0.919 50 0 ACAALN O=c1[nH]c(C2CC2)nc(O)c1F 38386855 351481183 /nfs/dbraw/zinc/48/11/83/351481183.db2.gz HTHLEQWSIZBZGJ-UHFFFAOYSA-N 0 2 170.143 0.492 50 0 in-vitro ACAALN C[C@@H]1SC(=O)NC1=O 39134602 351495579 /nfs/dbraw/zinc/49/55/79/351495579.db2.gz PTXFGUVCXVEZET-REOHCLBHSA-N 0 2 131.156 0.358 50 0 ACAALN O=c1[nH]nc(-c2cccnc2)[nH]1 64875244 351592210 /nfs/dbraw/zinc/59/22/10/351592210.db2.gz JVOIBEVPZKHMKO-UHFFFAOYSA-N 0 2 162.152 0.160 50 0 in-vitro ACAALN CCSc1nc(N)cc(C(=O)[O-])[nH+]1 95829699 351673746 /nfs/dbraw/zinc/67/37/46/351673746.db2.gz YFWMFHWAKHILCU-UHFFFAOYSA-N 0 2 199.235 0.869 50 0 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/nfs/dbraw/zinc/56/58/67/527565867.db2.gz ZGEVQBVNJDLHQX-UHFFFAOYSA-N 0 2 154.125 0.068 50 0 ACAALN