smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(O)C[NH+]1CC(C)(F)C1 17416782 537778871 /nfs/dbraw/zinc/77/88/71/537778871.db2.gz DTBKXMLQFMZBHX-UHFFFAOYSA-N 1 2 161.220 0.801 10 0 ACAELO O=C1NCCC[NH2+][C@@H]1c1ccsc1 675068000 537777190 /nfs/dbraw/zinc/77/71/90/537777190.db2.gz LWSGSLLFMWGJQN-MRVPVSSYSA-N 1 2 196.275 0.899 10 0 ACAELO O=C1NCCC[NH2+][C@H]1c1ccsc1 675068003 537777889 /nfs/dbraw/zinc/77/78/89/537777889.db2.gz LWSGSLLFMWGJQN-QMMMGPOBSA-N 1 2 196.275 0.899 10 0 ACAELO Cc1nc2[nH]ccc2c(NCCO)[nH+]1 27900415 537787299 /nfs/dbraw/zinc/78/72/99/537787299.db2.gz CUBZCQCJSDBYLO-UHFFFAOYSA-N 1 2 192.222 0.671 10 0 ACAELO CCOC(=O)[C@@H]1C[C@@H](OCC)C[NH2+]1 675073021 537788841 /nfs/dbraw/zinc/78/88/41/537788841.db2.gz JUCYHGOIUXTVIM-SFYZADRCSA-N 1 2 187.239 0.317 10 0 ACAELO CCOC(=O)[C@H]1C[C@H](OCC)C[NH2+]1 675073019 537789009 /nfs/dbraw/zinc/78/90/09/537789009.db2.gz JUCYHGOIUXTVIM-JGVFFNPUSA-N 1 2 187.239 0.317 10 0 ACAELO CCOC(=O)[C@@H]1C[C@H](OCC)C[NH2+]1 675073022 537789194 /nfs/dbraw/zinc/78/91/94/537789194.db2.gz JUCYHGOIUXTVIM-YUMQZZPRSA-N 1 2 187.239 0.317 10 0 ACAELO Nc1c[nH]c2nc[nH+]cc12 26050377 537790079 /nfs/dbraw/zinc/79/00/79/537790079.db2.gz LHTMTQUXKMJECX-UHFFFAOYSA-N 1 2 134.142 0.540 10 0 ACAELO CCOC(=O)[C@H]1C[C@@H](OCC)C[NH2+]1 675073018 537790695 /nfs/dbraw/zinc/79/06/95/537790695.db2.gz JUCYHGOIUXTVIM-HTQZYQBOSA-N 1 2 187.239 0.317 10 0 ACAELO Cc1nc([C@H](C)[NH2+]CC(N)=O)cs1 36914334 537805237 /nfs/dbraw/zinc/80/52/37/537805237.db2.gz PLEGVBIAWOVZFF-YFKPBYRVSA-N 1 2 199.279 0.587 10 0 ACAELO Cc1nc([C@@H](C)[NH2+]CC(N)=O)cs1 36914333 537805606 /nfs/dbraw/zinc/80/56/06/537805606.db2.gz PLEGVBIAWOVZFF-RXMQYKEDSA-N 1 2 199.279 0.587 10 0 ACAELO CCC[C@@H]([NH3+])c1n[nH]nc1C(=O)OC 685953077 537835512 /nfs/dbraw/zinc/83/55/12/537835512.db2.gz FOUSJBNUPLXWOU-RXMQYKEDSA-N 1 2 198.226 0.391 10 0 ACAELO CCC[C@H]([NH3+])c1n[nH]nc1C(=O)OC 685953079 537836550 /nfs/dbraw/zinc/83/65/50/537836550.db2.gz FOUSJBNUPLXWOU-YFKPBYRVSA-N 1 2 198.226 0.391 10 0 ACAELO CC[C@H]([NH3+])c1n[nH]nc1C(=O)OC 685952735 537836608 /nfs/dbraw/zinc/83/66/08/537836608.db2.gz BZWIVYZPQZSHFQ-BYPYZUCNSA-N 1 2 184.199 0.001 10 0 ACAELO CC[C@@H]([NH3+])c1n[nH]nc1C(=O)OC 685952741 537836835 /nfs/dbraw/zinc/83/68/35/537836835.db2.gz BZWIVYZPQZSHFQ-SCSAIBSYSA-N 1 2 184.199 0.001 10 0 ACAELO COC(=O)c1n[nH]nc1[C@@H]([NH3+])C(C)C 685953809 537841573 /nfs/dbraw/zinc/84/15/73/537841573.db2.gz NJBPKQWNMSFQGB-YFKPBYRVSA-N 1 2 198.226 0.247 10 0 ACAELO COC(=O)c1n[nH]nc1[C@H]([NH3+])C(C)C 685953807 537842395 /nfs/dbraw/zinc/84/23/95/537842395.db2.gz NJBPKQWNMSFQGB-RXMQYKEDSA-N 1 2 198.226 0.247 10 0 ACAELO CC[C@@](C)([NH3+])c1n[nH]nc1C(=O)OC 685954121 537844322 /nfs/dbraw/zinc/84/43/22/537844322.db2.gz QVQWHBNZDQDEAI-MRVPVSSYSA-N 1 2 198.226 0.175 10 0 ACAELO CC(C)(C)OC(=O)c1n[nH]nc1C[NH3+] 685954139 537845173 /nfs/dbraw/zinc/84/51/73/537845173.db2.gz SQPGDUMWDPCLPU-UHFFFAOYSA-N 1 2 198.226 0.219 10 0 ACAELO CC[C@](C)([NH3+])c1n[nH]nc1C(=O)OC 685954124 537846175 /nfs/dbraw/zinc/84/61/75/537846175.db2.gz QVQWHBNZDQDEAI-QMMMGPOBSA-N 1 2 198.226 0.175 10 0 ACAELO C[N@@H+]1CCC(=O)C12CCC(=O)CC2 685954335 537846508 /nfs/dbraw/zinc/84/65/08/537846508.db2.gz LVVVPDASPLMYCH-UHFFFAOYSA-N 1 2 181.235 0.773 10 0 ACAELO C[N@H+]1CCC(=O)C12CCC(=O)CC2 685954335 537846513 /nfs/dbraw/zinc/84/65/13/537846513.db2.gz LVVVPDASPLMYCH-UHFFFAOYSA-N 1 2 181.235 0.773 10 0 ACAELO CCOC(=O)c1n[nH]nc1[C@H]([NH3+])CC 685954620 537848894 /nfs/dbraw/zinc/84/88/94/537848894.db2.gz UYRVYJGSVDTHIR-RXMQYKEDSA-N 1 2 198.226 0.391 10 0 ACAELO CCOC(=O)c1n[nH]nc1[C@@H]([NH3+])CC 685954622 537849997 /nfs/dbraw/zinc/84/99/97/537849997.db2.gz UYRVYJGSVDTHIR-YFKPBYRVSA-N 1 2 198.226 0.391 10 0 ACAELO CC[NH2+]CC(F)(F)C(=O)OCC 685956879 537853970 /nfs/dbraw/zinc/85/39/70/537853970.db2.gz HYJBDQMWQRUTQY-UHFFFAOYSA-N 1 2 181.182 0.794 10 0 ACAELO NCC(F)(F)C[NH+]1C[C@H]2CC[C@@H]2C1 685957730 537855436 /nfs/dbraw/zinc/85/54/36/537855436.db2.gz ZHDIEVACRDVARR-HTQZYQBOSA-N 1 2 190.237 0.922 10 0 ACAELO NCC(F)(F)C[NH+]1C[C@@H]2CC[C@H]2C1 685957732 537856101 /nfs/dbraw/zinc/85/61/01/537856101.db2.gz ZHDIEVACRDVARR-YUMQZZPRSA-N 1 2 190.237 0.922 10 0 ACAELO NCC(F)(F)C[N@H+]1C[C@H]2CC[C@H]2C1 685957731 537856652 /nfs/dbraw/zinc/85/66/52/537856652.db2.gz ZHDIEVACRDVARR-OCAPTIKFSA-N 1 2 190.237 0.922 10 0 ACAELO NCC(F)(F)C[N@@H+]1C[C@H]2CC[C@H]2C1 685957731 537856662 /nfs/dbraw/zinc/85/66/62/537856662.db2.gz ZHDIEVACRDVARR-OCAPTIKFSA-N 1 2 190.237 0.922 10 0 ACAELO CN(C)CC(F)(F)C[NH2+]C1CC1 685956807 537856717 /nfs/dbraw/zinc/85/67/17/537856717.db2.gz KBMQZMSNTJZGMH-UHFFFAOYSA-N 1 2 178.226 0.935 10 0 ACAELO CCOC(=O)C(F)(F)C[NH2+]C1CC1 685956494 537857359 /nfs/dbraw/zinc/85/73/59/537857359.db2.gz CABNZEBXSLYCCB-UHFFFAOYSA-N 1 2 193.193 0.937 10 0 ACAELO COC(=O)C[NH2+]CCC[C@@H](C)OC 685961004 537862841 /nfs/dbraw/zinc/86/28/41/537862841.db2.gz LRYXMJOPGPFPSB-MRVPVSSYSA-N 1 2 189.255 0.564 10 0 ACAELO COC(=O)C[NH2+]CCC[C@H](C)OC 685961005 537865254 /nfs/dbraw/zinc/86/52/54/537865254.db2.gz LRYXMJOPGPFPSB-QMMMGPOBSA-N 1 2 189.255 0.564 10 0 ACAELO Nc1cn(C[C@H]2CCCO2)c[nH+]1 74336247 537865677 /nfs/dbraw/zinc/86/56/77/537865677.db2.gz GAKDHCJIPZETPY-SSDOTTSWSA-N 1 2 167.212 0.644 10 0 ACAELO Nc1cn(Cc2ccncc2)c[nH+]1 74309182 537866702 /nfs/dbraw/zinc/86/67/02/537866702.db2.gz ZIOJXYPOVQYARJ-UHFFFAOYSA-N 1 2 174.207 0.909 10 0 ACAELO Nc1cn(C[C@@H]2CCCO2)c[nH+]1 74336245 537867262 /nfs/dbraw/zinc/86/72/62/537867262.db2.gz GAKDHCJIPZETPY-ZETCQYMHSA-N 1 2 167.212 0.644 10 0 ACAELO Nc1cn(Cc2ccccn2)c[nH+]1 74309180 537868245 /nfs/dbraw/zinc/86/82/45/537868245.db2.gz KYAXBGHBXJYQNC-UHFFFAOYSA-N 1 2 174.207 0.909 10 0 ACAELO C[C@@H]1Nc2ccc([NH3+])cc2C[C@@H]1O 685962943 537870583 /nfs/dbraw/zinc/87/05/83/537870583.db2.gz BEBIWWALTQHBIB-WKEGUHRASA-N 1 2 178.235 0.986 10 0 ACAELO C[C@@H]1Nc2ccc([NH3+])cc2C[C@H]1O 685962942 537870805 /nfs/dbraw/zinc/87/08/05/537870805.db2.gz BEBIWWALTQHBIB-QUBYGPBYSA-N 1 2 178.235 0.986 10 0 ACAELO C[C@H]1Nc2ccc([NH3+])cc2C[C@H]1O 685962941 537871426 /nfs/dbraw/zinc/87/14/26/537871426.db2.gz BEBIWWALTQHBIB-LHLIQPBNSA-N 1 2 178.235 0.986 10 0 ACAELO C[C@H]1Nc2ccc([NH3+])cc2C[C@@H]1O 685962940 537871543 /nfs/dbraw/zinc/87/15/43/537871543.db2.gz BEBIWWALTQHBIB-LDWIPMOCSA-N 1 2 178.235 0.986 10 0 ACAELO CCN(CC)C(=O)Cn1c[nH+]c(N)c1 685964303 537873033 /nfs/dbraw/zinc/87/30/33/537873033.db2.gz TWAQYNCJDKDNNB-UHFFFAOYSA-N 1 2 196.254 0.334 10 0 ACAELO CCOC(=O)C(C)(C)n1c[nH+]c(N)c1 685964284 537873253 /nfs/dbraw/zinc/87/32/53/537873253.db2.gz IIISHCHJEXSJHE-UHFFFAOYSA-N 1 2 197.238 0.764 10 0 ACAELO CC(C)NC(=O)[C@@H](C)n1c[nH+]c(N)c1 685964193 537873431 /nfs/dbraw/zinc/87/34/31/537873431.db2.gz KKKYCTFGOROLFB-SSDOTTSWSA-N 1 2 196.254 0.551 10 0 ACAELO CCCNC(=O)[C@H](C)n1c[nH+]c(N)c1 685964281 537873450 /nfs/dbraw/zinc/87/34/50/537873450.db2.gz GWOWHDWLWPWYQM-ZETCQYMHSA-N 1 2 196.254 0.553 10 0 ACAELO CC[C@@H](C)NC(=O)Cn1c[nH+]c(N)c1 685964191 537873468 /nfs/dbraw/zinc/87/34/68/537873468.db2.gz KDFLUDXDDWASGX-SSDOTTSWSA-N 1 2 196.254 0.380 10 0 ACAELO CC[C@H](C)NC(=O)Cn1c[nH+]c(N)c1 685964192 537873536 /nfs/dbraw/zinc/87/35/36/537873536.db2.gz KDFLUDXDDWASGX-ZETCQYMHSA-N 1 2 196.254 0.380 10 0 ACAELO CC(C)(C)NC(=O)Cn1c[nH+]c(N)c1 685964271 537873660 /nfs/dbraw/zinc/87/36/60/537873660.db2.gz BTKQSRDQLVFLOF-UHFFFAOYSA-N 1 2 196.254 0.380 10 0 ACAELO CC(C)N(C)C(=O)Cn1c[nH+]c(N)c1 685964212 537874113 /nfs/dbraw/zinc/87/41/13/537874113.db2.gz ORMZRUZVCNDFDJ-UHFFFAOYSA-N 1 2 196.254 0.332 10 0 ACAELO COCCCOCCn1c[nH+]c(N)c1 685964197 537874162 /nfs/dbraw/zinc/87/41/62/537874162.db2.gz KXBVAWMRDLDJQN-UHFFFAOYSA-N 1 2 199.254 0.518 10 0 ACAELO CC(C)NC(=O)[C@H](C)n1c[nH+]c(N)c1 685964194 537874182 /nfs/dbraw/zinc/87/41/82/537874182.db2.gz KKKYCTFGOROLFB-ZETCQYMHSA-N 1 2 196.254 0.551 10 0 ACAELO CCCNC(=O)[C@@H](C)n1c[nH+]c(N)c1 685964280 537874239 /nfs/dbraw/zinc/87/42/39/537874239.db2.gz GWOWHDWLWPWYQM-SSDOTTSWSA-N 1 2 196.254 0.553 10 0 ACAELO CC(C)NC(=O)CCn1c[nH+]c(N)c1 685964293 537874330 /nfs/dbraw/zinc/87/43/30/537874330.db2.gz LTALBLJVUOAUQC-UHFFFAOYSA-N 1 2 196.254 0.380 10 0 ACAELO CC(C)CNC(=O)Cn1c[nH+]c(N)c1 685964309 537874814 /nfs/dbraw/zinc/87/48/14/537874814.db2.gz WCGMKWDHRFMFGT-UHFFFAOYSA-N 1 2 196.254 0.238 10 0 ACAELO CCCCNC(=O)Cn1c[nH+]c(N)c1 685964296 537875223 /nfs/dbraw/zinc/87/52/23/537875223.db2.gz NJCNULDSACBVQB-UHFFFAOYSA-N 1 2 196.254 0.382 10 0 ACAELO C[C@@H](C[C@@](C)([NH3+])C(=O)[O-])n1cc[nH+]c1 82800182 537887726 /nfs/dbraw/zinc/88/77/26/537887726.db2.gz NNHSYCPNDVXOIP-IONNQARKSA-N 1 2 197.238 0.636 10 0 ACAELO C[C@@H](C[C@](C)([NH3+])C(=O)[O-])n1cc[nH+]c1 82800180 537889972 /nfs/dbraw/zinc/88/99/72/537889972.db2.gz NNHSYCPNDVXOIP-CBAPKCEASA-N 1 2 197.238 0.636 10 0 ACAELO C[C@H](C[C@@](C)([NH3+])C(=O)[O-])n1cc[nH+]c1 82800183 537890577 /nfs/dbraw/zinc/89/05/77/537890577.db2.gz NNHSYCPNDVXOIP-VXNVDRBHSA-N 1 2 197.238 0.636 10 0 ACAELO C[C@H](C[C@](C)([NH3+])C(=O)[O-])n1cc[nH+]c1 82800181 537890662 /nfs/dbraw/zinc/89/06/62/537890662.db2.gz NNHSYCPNDVXOIP-APPZFPTMSA-N 1 2 197.238 0.636 10 0 ACAELO COC(=O)C(C)(C)Cn1c[nH+]c(N)c1 725247663 537898840 /nfs/dbraw/zinc/89/88/40/537898840.db2.gz UCCLAINWAQTTAL-UHFFFAOYSA-N 1 2 197.238 0.665 10 0 ACAELO Nc1cn(Cc2cnoc2)c[nH+]1 725248575 537898949 /nfs/dbraw/zinc/89/89/49/537898949.db2.gz YCIUXFAFFGAUMY-UHFFFAOYSA-N 1 2 164.168 0.502 10 0 ACAELO Cn1cc(Cn2c[nH+]c(N)c2)cn1 725248703 537899238 /nfs/dbraw/zinc/89/92/38/537899238.db2.gz PKPHDFHLXLDXDS-UHFFFAOYSA-N 1 2 177.211 0.247 10 0 ACAELO Nc1cn(CCCn2ccnc2)c[nH+]1 725247249 537899874 /nfs/dbraw/zinc/89/98/74/537899874.db2.gz FRGBLFVHWHNSSV-UHFFFAOYSA-N 1 2 191.238 0.752 10 0 ACAELO Nc1cn(CCCn2cc[nH+]c2)cn1 725247249 537899877 /nfs/dbraw/zinc/89/98/77/537899877.db2.gz FRGBLFVHWHNSSV-UHFFFAOYSA-N 1 2 191.238 0.752 10 0 ACAELO Nc1cn(CO[C@@H]2CCCOC2)c[nH+]1 725246914 537900072 /nfs/dbraw/zinc/90/00/72/537900072.db2.gz AVUYTSRHGYHWHW-MRVPVSSYSA-N 1 2 197.238 0.618 10 0 ACAELO Nc1cn([C@H]2CCCCNC2=O)c[nH+]1 725248712 537900083 /nfs/dbraw/zinc/90/00/83/537900083.db2.gz RIPWVOIPGHOYHS-ZETCQYMHSA-N 1 2 194.238 0.307 10 0 ACAELO Nc1cn(CO[C@H]2CCCOC2)c[nH+]1 725246915 537900378 /nfs/dbraw/zinc/90/03/78/537900378.db2.gz AVUYTSRHGYHWHW-QMMMGPOBSA-N 1 2 197.238 0.618 10 0 ACAELO CCCCOC(=O)Cn1c[nH+]c(N)c1 725247233 537900391 /nfs/dbraw/zinc/90/03/91/537900391.db2.gz CRWHBNGPLFXXMU-UHFFFAOYSA-N 1 2 197.238 0.809 10 0 ACAELO Nc1cn([C@@H]2CCCCNC2=O)c[nH+]1 725248711 537901314 /nfs/dbraw/zinc/90/13/14/537901314.db2.gz RIPWVOIPGHOYHS-SSDOTTSWSA-N 1 2 194.238 0.307 10 0 ACAELO CC(C)OCCn1c[nH+]c(N)c1 725248476 537901384 /nfs/dbraw/zinc/90/13/84/537901384.db2.gz DZRGOICQLUUKHA-UHFFFAOYSA-N 1 2 169.228 0.890 10 0 ACAELO COCCOCn1c[nH+]c(N)c1 725248495 537901518 /nfs/dbraw/zinc/90/15/18/537901518.db2.gz LUMGUQIMTXYBRB-UHFFFAOYSA-N 1 2 171.200 0.086 10 0 ACAELO Nc1cn(Cc2ncccn2)c[nH+]1 725248509 537901660 /nfs/dbraw/zinc/90/16/60/537901660.db2.gz NPYMVKAJYKFGBV-UHFFFAOYSA-N 1 2 175.195 0.304 10 0 ACAELO CCOC(=O)[C@H](CC)n1c[nH+]c(N)c1 725247792 537901939 /nfs/dbraw/zinc/90/19/39/537901939.db2.gz YOGSJJCEODWJFR-ZETCQYMHSA-N 1 2 197.238 0.980 10 0 ACAELO CCOC(=O)[C@@H](CC)n1c[nH+]c(N)c1 725247791 537901953 /nfs/dbraw/zinc/90/19/53/537901953.db2.gz YOGSJJCEODWJFR-SSDOTTSWSA-N 1 2 197.238 0.980 10 0 ACAELO Cc1cnn(CCn2c[nH+]c(N)c2)c1 725247379 537902256 /nfs/dbraw/zinc/90/22/56/537902256.db2.gz PDDGWJWDZSILCV-UHFFFAOYSA-N 1 2 191.238 0.670 10 0 ACAELO Nc1cn(COC2CCOCC2)c[nH+]1 725247759 537902268 /nfs/dbraw/zinc/90/22/68/537902268.db2.gz XEICRQATSDGFRL-UHFFFAOYSA-N 1 2 197.238 0.618 10 0 ACAELO CC(C)(C)[C@H](O)Cn1c[nH+]c(N)c1 725248800 537902918 /nfs/dbraw/zinc/90/29/18/537902918.db2.gz RGLJOJLBQNRHNN-SSDOTTSWSA-N 1 2 183.255 0.872 10 0 ACAELO CCn1ncnc1Cn1c[nH+]c(N)c1 725248855 537902942 /nfs/dbraw/zinc/90/29/42/537902942.db2.gz 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CC[C@](C)([NH2+]Cc1ccon1)C(N)=O 308747281 573801455 /nfs/dbraw/zinc/80/14/55/573801455.db2.gz RVIPSJLDFIGIDU-VIFPVBQESA-N 1 2 197.238 0.418 10 0 ACAELO CC1(O)C[NH+](Cc2ccc(N)cn2)C1 221965628 573802102 /nfs/dbraw/zinc/80/21/02/573802102.db2.gz ABPCOZWJIIQUOZ-UHFFFAOYSA-N 1 2 193.250 0.230 10 0 ACAELO CC(=O)Nn1c(Cl)c[nH+]c1N 238128190 573802188 /nfs/dbraw/zinc/80/21/88/573802188.db2.gz HTFIJEPBFUNUOT-UHFFFAOYSA-N 1 2 174.591 0.209 10 0 ACAELO COCCOCCCN1CCC[NH2+]1 400415209 573803079 /nfs/dbraw/zinc/80/30/79/573803079.db2.gz LKVCHQHKGJDETD-UHFFFAOYSA-N 1 2 188.271 0.250 10 0 ACAELO Cc1c(N)c(O)c(N)c(O)c1[NH3+] 238515654 573803251 /nfs/dbraw/zinc/80/32/51/573803251.db2.gz WCLPXIGCXSQLRT-UHFFFAOYSA-N 1 2 169.184 0.153 10 0 ACAELO Cn1ccn2c(CO)c[nH+]c12 238515760 573803752 /nfs/dbraw/zinc/80/37/52/573803752.db2.gz KWIRGTHDAZNQQI-UHFFFAOYSA-N 1 2 151.169 0.165 10 0 ACAELO Cc1cc([C@H]2[NH2+]CCCO2)no1 238528219 573806717 /nfs/dbraw/zinc/80/67/17/573806717.db2.gz IXFRTJNMXYIMJA-QMMMGPOBSA-N 1 2 168.196 0.992 10 0 ACAELO COC(=O)C[C@@H]1CCC[N@H+](C)CC1=O 259570888 573806109 /nfs/dbraw/zinc/80/61/09/573806109.db2.gz JGZAJPVLWRVWIJ-QMMMGPOBSA-N 1 2 199.250 0.460 10 0 ACAELO COC(=O)C[C@@H]1CCC[N@@H+](C)CC1=O 259570888 573806116 /nfs/dbraw/zinc/80/61/16/573806116.db2.gz JGZAJPVLWRVWIJ-QMMMGPOBSA-N 1 2 199.250 0.460 10 0 ACAELO CC[C@H](F)C[N@H+](C)[C@H]1CCNC1=O 308439427 573806128 /nfs/dbraw/zinc/80/61/28/573806128.db2.gz YGBFBZSMFJBEDD-YUMQZZPRSA-N 1 2 188.246 0.555 10 0 ACAELO CC[C@H](F)C[N@@H+](C)[C@H]1CCNC1=O 308439427 573806133 /nfs/dbraw/zinc/80/61/33/573806133.db2.gz YGBFBZSMFJBEDD-YUMQZZPRSA-N 1 2 188.246 0.555 10 0 ACAELO CC[C@@H](F)C[N@H+](C)[C@@H]1CCNC1=O 308439422 573806226 /nfs/dbraw/zinc/80/62/26/573806226.db2.gz YGBFBZSMFJBEDD-HTQZYQBOSA-N 1 2 188.246 0.555 10 0 ACAELO CC[C@@H](F)C[N@@H+](C)[C@@H]1CCNC1=O 308439422 573806230 /nfs/dbraw/zinc/80/62/30/573806230.db2.gz YGBFBZSMFJBEDD-HTQZYQBOSA-N 1 2 188.246 0.555 10 0 ACAELO CON(C)c1ccc[nH+]c1N 122719482 573806384 /nfs/dbraw/zinc/80/63/84/573806384.db2.gz WRUWXABDQMWDQD-UHFFFAOYSA-N 1 2 153.185 0.661 10 0 ACAELO COC(=O)[C@@](C)([NH3+])[C@H](C)F 258430402 573806532 /nfs/dbraw/zinc/80/65/32/573806532.db2.gz CVSADNFKSWEJBL-NJGYIYPDSA-N 1 2 149.165 0.235 10 0 ACAELO CC1=NN(C(C)C)C(=O)[C@H]1C[NH3+] 84251640 573809391 /nfs/dbraw/zinc/80/93/91/573809391.db2.gz ZCQUCZYJGAJPGQ-ZETCQYMHSA-N 1 2 169.228 0.188 10 0 ACAELO Cc1[nH]n(C(C)C)c(=O)c1C[NH3+] 84251640 573809399 /nfs/dbraw/zinc/80/93/99/573809399.db2.gz ZCQUCZYJGAJPGQ-ZETCQYMHSA-N 1 2 169.228 0.188 10 0 ACAELO COC(=O)[C@@](C)([NH3+])[C@@H](C)F 258430414 573809698 /nfs/dbraw/zinc/80/96/98/573809698.db2.gz CVSADNFKSWEJBL-XINAWCOVSA-N 1 2 149.165 0.235 10 0 ACAELO Oc1ccc(C[NH2+]C2COC2)nc1 87195094 573818975 /nfs/dbraw/zinc/81/89/75/573818975.db2.gz UUZMACWRUUBOJO-UHFFFAOYSA-N 1 2 180.207 0.276 10 0 ACAELO C[N@@H+]1[C@H]2CC[C@@H]1C(=O)C2 84309002 573818977 /nfs/dbraw/zinc/81/89/77/573818977.db2.gz MWBFQFIJUURSDS-NTSWFWBYSA-N 1 2 125.171 0.422 10 0 ACAELO C[N@H+]1[C@H]2CC[C@@H]1C(=O)C2 84309002 573818983 /nfs/dbraw/zinc/81/89/83/573818983.db2.gz MWBFQFIJUURSDS-NTSWFWBYSA-N 1 2 125.171 0.422 10 0 ACAELO CCCC[NH2+]Cc1cn[nH]n1 41050766 573819006 /nfs/dbraw/zinc/81/90/06/573819006.db2.gz RHFHPIGTISGBDH-UHFFFAOYSA-N 1 2 154.217 0.694 10 0 ACAELO Cc1c(O)nc([C@H]2CC[NH2+]C2)[nH]c1=O 257883368 573819621 /nfs/dbraw/zinc/81/96/21/573819621.db2.gz VTTAWSOIZHEVEM-LURJTMIESA-N 1 2 195.222 0.273 10 0 ACAELO C[C@H]([NH2+]C1COC1)c1cc[nH]n1 87194621 573819134 /nfs/dbraw/zinc/81/91/34/573819134.db2.gz BGQHUOBUTLMMPM-LURJTMIESA-N 1 2 167.212 0.459 10 0 ACAELO C[C@@H]([NH2+]C1COC1)c1cnccn1 87194469 573819254 /nfs/dbraw/zinc/81/92/54/573819254.db2.gz ODVGCFVRIHAODL-SSDOTTSWSA-N 1 2 179.223 0.526 10 0 ACAELO C[C@@H]([NH2+]C1COC1)c1cc[nH]n1 87194622 573819278 /nfs/dbraw/zinc/81/92/78/573819278.db2.gz BGQHUOBUTLMMPM-ZCFIWIBFSA-N 1 2 167.212 0.459 10 0 ACAELO [NH3+]C[C@@H]1CCCC[C@H]1c1n[nH]c(=O)[nH]1 84300542 573819367 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/nfs/dbraw/zinc/82/51/09/573825109.db2.gz QYHDKXFJIPULMO-UHFFFAOYSA-N 1 2 195.222 0.506 10 0 ACAELO Cc1nnc(C[NH2+]Cc2ccc[nH]2)o1 308756108 573824887 /nfs/dbraw/zinc/82/48/87/573824887.db2.gz WKTGOWUKIYJAHP-UHFFFAOYSA-N 1 2 192.222 0.996 10 0 ACAELO Cc1cc(=O)n(-c2cccc(N)[nH+]2)[nH]1 238524554 573826968 /nfs/dbraw/zinc/82/69/68/573826968.db2.gz LBUCHNXDJCZUNK-UHFFFAOYSA-N 1 2 190.206 0.451 10 0 ACAELO C[NH2+][C@@H](C)c1noc([C@@H]2CCOC2)n1 257883917 573827049 /nfs/dbraw/zinc/82/70/49/573827049.db2.gz BOVUMVOFYSZOHO-NKWVEPMBSA-N 1 2 197.238 0.854 10 0 ACAELO Cc1nnc(CNCc2[nH]cc[nH+]2)[nH]1 308755255 573827167 /nfs/dbraw/zinc/82/71/67/573827167.db2.gz WDAWOGGKHVDPMB-UHFFFAOYSA-N 1 2 192.226 0.126 10 0 ACAELO C[C@@H]1[C@H]([NH2+]C2CC2)[C@H](C(=O)[O-])C[N@@H+]1C 107238879 573827185 /nfs/dbraw/zinc/82/71/85/573827185.db2.gz ZJYVSGKLBYYATB-VDAHYXPESA-N 1 2 198.266 0.142 10 0 ACAELO C[C@@H]1[C@H]([NH2+]C2CC2)[C@H](C(=O)[O-])C[N@H+]1C 107238879 573827193 /nfs/dbraw/zinc/82/71/93/573827193.db2.gz ZJYVSGKLBYYATB-VDAHYXPESA-N 1 2 198.266 0.142 10 0 ACAELO NNC[NH2+]Cc1coc2ccccc12 258964148 573827380 /nfs/dbraw/zinc/82/73/80/573827380.db2.gz AXEQDDMKSMVUCT-UHFFFAOYSA-N 1 2 191.234 0.943 10 0 ACAELO CCS(=O)(=O)Cc1cn(C)c[nH+]1 258142129 573829992 /nfs/dbraw/zinc/82/99/92/573829992.db2.gz KWKWTEDZIBAZBK-UHFFFAOYSA-N 1 2 188.252 0.355 10 0 ACAELO CC(=O)[C@@H]([NH3+])c1ccc(CO)cc1F 238146625 573830084 /nfs/dbraw/zinc/83/00/84/573830084.db2.gz FVIMONZFABVWPL-SNVBAGLBSA-N 1 2 197.209 0.907 10 0 ACAELO CC(=O)c1ccnn1C1C[NH+](C)C1 257886216 573830104 /nfs/dbraw/zinc/83/01/04/573830104.db2.gz MOYXOFANSDISLE-UHFFFAOYSA-N 1 2 179.223 0.572 10 0 ACAELO Oc1cnn([C@H]2CCCC[NH2+]C2)c1 257886880 573834823 /nfs/dbraw/zinc/83/48/23/573834823.db2.gz GCGXMNGKTUADLH-QMMMGPOBSA-N 1 2 181.239 0.903 10 0 ACAELO COC(=O)[C@@H](CO)[N@H+]1CC=C(C)CC1 308449360 573834934 /nfs/dbraw/zinc/83/49/34/573834934.db2.gz PERFLRLIBXICOV-SECBINFHSA-N 1 2 199.250 0.172 10 0 ACAELO COC(=O)[C@@H](CO)[N@@H+]1CC=C(C)CC1 308449360 573834942 /nfs/dbraw/zinc/83/49/42/573834942.db2.gz PERFLRLIBXICOV-SECBINFHSA-N 1 2 199.250 0.172 10 0 ACAELO CNC(=O)OCCn1cc[nH+]c1 238356952 573838478 /nfs/dbraw/zinc/83/84/78/573838478.db2.gz DWXQRJCYSUIXLC-UHFFFAOYSA-N 1 2 169.184 0.239 10 0 ACAELO CC1(C)[NH2+][C@H](C(C)(C)C)NC1=O 238157787 573838616 /nfs/dbraw/zinc/83/86/16/573838616.db2.gz HNJNAUDOWOPHNK-ZCFIWIBFSA-N 1 2 170.256 0.857 10 0 ACAELO Cc1cc(N[C@H]2CC[C@H]2O)nc[nH+]1 585297484 573838984 /nfs/dbraw/zinc/83/89/84/573838984.db2.gz FHHRWGAERAHVRR-JGVFFNPUSA-N 1 2 179.223 0.720 10 0 ACAELO C[NH2+][C@@]1(CC(=O)[O-])CCC[N@H+](C)C1 84347018 573839060 /nfs/dbraw/zinc/83/90/60/573839060.db2.gz QSWZNHNLEQPUSV-SECBINFHSA-N 1 2 186.255 0.145 10 0 ACAELO C[NH2+][C@@]1(CC(=O)[O-])CCC[N@@H+](C)C1 84347018 573839067 /nfs/dbraw/zinc/83/90/67/573839067.db2.gz QSWZNHNLEQPUSV-SECBINFHSA-N 1 2 186.255 0.145 10 0 ACAELO Cn1cc(C[NH2+][C@@H]2COC[C@H]2F)cn1 585297381 573839150 /nfs/dbraw/zinc/83/91/50/573839150.db2.gz BRRXCWZVBIXBOA-RKDXNWHRSA-N 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186.255 0.001 10 0 ACAELO CCOC[C@](C)([NH2+]C)C(=O)OC 45507089 573979867 /nfs/dbraw/zinc/97/98/67/573979867.db2.gz PSZFMTALCFKGLX-QMMMGPOBSA-N 1 2 175.228 0.174 10 0 ACAELO O=C1CCN(Cc2[nH]cc[nH+]2)CC1 104401674 573980138 /nfs/dbraw/zinc/98/01/38/573980138.db2.gz LUIUIHMFPVCVCS-UHFFFAOYSA-N 1 2 179.223 0.575 10 0 ACAELO CCC[NH2+][C@@H](COC)C(=O)OC 45507053 573980142 /nfs/dbraw/zinc/98/01/42/573980142.db2.gz YMGAXUAEOWEIPZ-ZETCQYMHSA-N 1 2 175.228 0.174 10 0 ACAELO CCOC(=O)[C@H](CSCC)[NH2+]C 45553516 573983945 /nfs/dbraw/zinc/98/39/45/573983945.db2.gz POYBPMNZJYFNOS-ZETCQYMHSA-N 1 2 191.296 0.891 10 0 ACAELO CCCCOC[C@@H]([NH3+])C(=O)OC 45543890 573983320 /nfs/dbraw/zinc/98/33/20/573983320.db2.gz SDXPCGIFORYHCW-SSDOTTSWSA-N 1 2 175.228 0.303 10 0 ACAELO C[C@H]1C[NH2+]C2(COC2)SC1 87604542 573983388 /nfs/dbraw/zinc/98/33/88/573983388.db2.gz ONVAOGJONGYLKX-LURJTMIESA-N 1 2 159.254 0.685 10 0 ACAELO Nc1ccc(C[C@@H]([NH3+])CO)cc1S 259257325 573983420 /nfs/dbraw/zinc/98/34/20/573983420.db2.gz RBTKGPYXDKOQNE-SSDOTTSWSA-N 1 2 198.291 0.420 10 0 ACAELO CCC=C1C[C@H]2CCCN2[C@@H]([NH3+])N1 238225641 573983557 /nfs/dbraw/zinc/98/35/57/573983557.db2.gz XJEIZLIETVAGKZ-LTAOASPFSA-N 1 2 181.283 0.980 10 0 ACAELO Nc1ccc(C[C@H]([NH3+])CO)cc1S 259257331 573983596 /nfs/dbraw/zinc/98/35/96/573983596.db2.gz RBTKGPYXDKOQNE-ZETCQYMHSA-N 1 2 198.291 0.420 10 0 ACAELO CCSC[C@@](C)([NH2+]C)C(=O)OC 45553349 573983613 /nfs/dbraw/zinc/98/36/13/573983613.db2.gz OPLAHYHZPQGPOM-MRVPVSSYSA-N 1 2 191.296 0.891 10 0 ACAELO CCCOC[C@H]([NH2+]CC)C(=O)OC 45543396 573985936 /nfs/dbraw/zinc/98/59/36/573985936.db2.gz AQKYSUYRPLOTIK-QMMMGPOBSA-N 1 2 189.255 0.564 10 0 ACAELO O=C1C[NH2+]CN1C[C@@H]1CC1(F)F 642837127 573986259 /nfs/dbraw/zinc/98/62/59/573986259.db2.gz NIWMQAUBQGNKDO-YFKPBYRVSA-N 1 2 176.166 0.031 10 0 ACAELO CC[N@@H+]1CCC(=O)[C@@H]1C 238226055 573986373 /nfs/dbraw/zinc/98/63/73/573986373.db2.gz SGAOFCJEFSJWMB-LURJTMIESA-N 1 2 127.187 0.670 10 0 ACAELO CC[N@H+]1CCC(=O)[C@@H]1C 238226055 573986375 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BYDBOHGHBRHZBX-QMMMGPOBSA-N 1 2 195.222 0.078 10 0 ACAELO CCc1ccc([C@H]([NH3+])NN)cc1 259261943 573992509 /nfs/dbraw/zinc/99/25/09/573992509.db2.gz GTTNQFHXIJJSOF-SECBINFHSA-N 1 2 165.240 0.670 10 0 ACAELO CC1=[NH+]C2=NC(=O)CN2C=C1 104464713 573992713 /nfs/dbraw/zinc/99/27/13/573992713.db2.gz YJNVSNPHAOTIHP-UHFFFAOYSA-N 1 2 149.153 0.743 10 0 ACAELO COC(=O)[C@@H]1NCCc2[nH+]c(C)[nH]c21 259590871 573992943 /nfs/dbraw/zinc/99/29/43/573992943.db2.gz BYDBOHGHBRHZBX-MRVPVSSYSA-N 1 2 195.222 0.078 10 0 ACAELO NN[C@@H]([NH3+])c1ccc(F)c(Cl)c1 259261837 573993971 /nfs/dbraw/zinc/99/39/71/573993971.db2.gz GTPNHKQAKGCWRW-SSDOTTSWSA-N 1 2 189.621 0.900 10 0 ACAELO CCc1ccc([C@@H]([NH3+])NN)cc1 259261948 573994012 /nfs/dbraw/zinc/99/40/12/573994012.db2.gz GTTNQFHXIJJSOF-VIFPVBQESA-N 1 2 165.240 0.670 10 0 ACAELO COc1ncc(N)cc1[C@@H]([NH3+])C(C)=O 104474663 573997598 /nfs/dbraw/zinc/99/75/98/573997598.db2.gz RIRAGYIMRWPIII-QMMMGPOBSA-N 1 2 195.222 0.261 10 0 ACAELO NN[C@H]([NH3+])c1ccc(F)c(Cl)c1 259261841 573994797 /nfs/dbraw/zinc/99/47/97/573994797.db2.gz GTPNHKQAKGCWRW-ZETCQYMHSA-N 1 2 189.621 0.900 10 0 ACAELO CCS(=O)(=O)C[NH2+]C1CC1 259263015 573997632 /nfs/dbraw/zinc/99/76/32/573997632.db2.gz QBMVCZSJTQKZLC-UHFFFAOYSA-N 1 2 163.242 0.131 10 0 ACAELO Cc1[nH+]c(N)ccc1[C@@](C)([NH3+])C(=O)[O-] 104477124 573997986 /nfs/dbraw/zinc/99/79/86/573997986.db2.gz ZLSHWWQBNASWAY-SECBINFHSA-N 1 2 195.222 0.231 10 0 ACAELO CCOC(=[NH2+])c1cncn1C 85168210 574000953 /nfs/dbraw/zinc/00/09/53/574000953.db2.gz AJJOAUCOHGEHCI-UHFFFAOYSA-N 1 2 153.185 0.782 10 0 ACAELO C[C@@H]([NH3+])CCc1n[nH]c(=S)o1 259262889 574000960 /nfs/dbraw/zinc/00/09/60/574000960.db2.gz RNWVGQSOBDPUJJ-SCSAIBSYSA-N 1 2 173.241 0.638 10 0 ACAELO C[C@@H]([NH3+])CCC1N=NC(=S)O1 259262889 574000964 /nfs/dbraw/zinc/00/09/64/574000964.db2.gz RNWVGQSOBDPUJJ-SCSAIBSYSA-N 1 2 173.241 0.638 10 0 ACAELO Cn1c[nH+]cc1[C@@H](N)C(F)(F)F 85182475 574000379 /nfs/dbraw/zinc/00/03/79/574000379.db2.gz GNGXYVTXTSNOBW-RXMQYKEDSA-N 1 2 179.145 0.982 10 0 ACAELO Cn1c[nH+]cc1[C@@H](O)C1CC1 85171565 574000469 /nfs/dbraw/zinc/00/04/69/574000469.db2.gz FUUBGPJIHHCMSO-QMMMGPOBSA-N 1 2 152.197 0.864 10 0 ACAELO Cn1c[nH+]cc1[C@@H](O)c1cnccn1 85171771 574000480 /nfs/dbraw/zinc/00/04/80/574000480.db2.gz YRMBDGIQBAEDGJ-VIFPVBQESA-N 1 2 190.206 0.292 10 0 ACAELO [NH3+]C[C@@H]([NH3+])c1ccc(C(=O)[O-])c(O)c1 104479588 574000598 /nfs/dbraw/zinc/00/05/98/574000598.db2.gz VUHZRRRFGRMNIS-SSDOTTSWSA-N 1 2 196.206 0.049 10 0 ACAELO C[C@H]([NH3+])CCc1n[nH]c(=S)o1 259262887 574000642 /nfs/dbraw/zinc/00/06/42/574000642.db2.gz RNWVGQSOBDPUJJ-BYPYZUCNSA-N 1 2 173.241 0.638 10 0 ACAELO C[C@H]([NH3+])CCC1N=NC(=S)O1 259262887 574000649 /nfs/dbraw/zinc/00/06/49/574000649.db2.gz RNWVGQSOBDPUJJ-BYPYZUCNSA-N 1 2 173.241 0.638 10 0 ACAELO C[C@H]1NC(=O)C[C@H]1c1c[nH+]cn1C 85182875 574000816 /nfs/dbraw/zinc/00/08/16/574000816.db2.gz BAELEZVBVLCBFF-RNFRBKRXSA-N 1 2 179.223 0.412 10 0 ACAELO Cc1nc([C@@H](N)c2c[nH+]cn2C)no1 85171026 574000885 /nfs/dbraw/zinc/00/08/85/574000885.db2.gz YDNDEWJLHKNEOC-ZETCQYMHSA-N 1 2 193.210 0.160 10 0 ACAELO Cn1c[nH+]cc1[C@@H](O)c1ccnn1C 85171611 574000913 /nfs/dbraw/zinc/00/09/13/574000913.db2.gz DRDRYRSRTAMXSP-VIFPVBQESA-N 1 2 192.222 0.235 10 0 ACAELO Cn1c[nH+]cc1[C@H](O)c1ccnn1C 85171608 574002383 /nfs/dbraw/zinc/00/23/83/574002383.db2.gz DRDRYRSRTAMXSP-SECBINFHSA-N 1 2 192.222 0.235 10 0 ACAELO Cn1c[nH+]cc1[C@@H](O)[C@@H]1CCOC1 85171502 574002411 /nfs/dbraw/zinc/00/24/11/574002411.db2.gz GWIQSECTMPKAES-APPZFPTMSA-N 1 2 182.223 0.490 10 0 ACAELO Cn1c[nH+]cc1[C@H](O)c1cccnc1 85171551 574002448 /nfs/dbraw/zinc/00/24/48/574002448.db2.gz FHAWXVPAHUXJGT-SNVBAGLBSA-N 1 2 189.218 0.897 10 0 ACAELO Cn1c[nH+]cc1[C@H]1CC(=O)CCO1 85182502 574002558 /nfs/dbraw/zinc/00/25/58/574002558.db2.gz WBWIUPQINMSOOI-SECBINFHSA-N 1 2 180.207 0.841 10 0 ACAELO Cn1c[nH+]cc1[C@@H]1COC(=O)N1 85182768 574002566 /nfs/dbraw/zinc/00/25/66/574002566.db2.gz DNGQJKAAZBZSOA-YFKPBYRVSA-N 1 2 167.168 0.201 10 0 ACAELO Cn1c[nH+]cc1[C@@H]1CNC(=O)O1 85182776 574002607 /nfs/dbraw/zinc/00/26/07/574002607.db2.gz LHQGYSGKIGEKSZ-LURJTMIESA-N 1 2 167.168 0.201 10 0 ACAELO C[C@H](O)c1c[nH+]cn1C 85171631 574002651 /nfs/dbraw/zinc/00/26/51/574002651.db2.gz DBBKCUGGTZSDJD-YFKPBYRVSA-N 1 2 126.159 0.473 10 0 ACAELO FC1(F)CN(CCn2cc[nH+]c2)C1 585380418 574002743 /nfs/dbraw/zinc/00/27/43/574002743.db2.gz OEMSBUNNUUEXLZ-UHFFFAOYSA-N 1 2 187.193 0.834 10 0 ACAELO Cc1cc(N)n(Cc2c[nH+]cn2C)n1 85169771 574002768 /nfs/dbraw/zinc/00/27/68/574002768.db2.gz DPDWVVNVEVNTRA-UHFFFAOYSA-N 1 2 191.238 0.556 10 0 ACAELO Cn1c[nH+]cc1[C@H]1CC(=O)NC1(C)C 85182883 574002824 /nfs/dbraw/zinc/00/28/24/574002824.db2.gz MEZRRRJPFQHCGV-SSDOTTSWSA-N 1 2 193.250 0.802 10 0 ACAELO COc1ccc(O)cc1[C@@H]([NH3+])C(C)=O 104484554 574002858 /nfs/dbraw/zinc/00/28/58/574002858.db2.gz YVQGUIWARXACHI-JTQLQIEISA-N 1 2 195.218 0.990 10 0 ACAELO C[C@@H](O)c1c[nH+]cn1C 85171633 574002892 /nfs/dbraw/zinc/00/28/92/574002892.db2.gz DBBKCUGGTZSDJD-RXMQYKEDSA-N 1 2 126.159 0.473 10 0 ACAELO C[C@H]1NC(=O)C[C@@H]1c1c[nH+]cn1C 85182878 574002905 /nfs/dbraw/zinc/00/29/05/574002905.db2.gz BAELEZVBVLCBFF-RQJHMYQMSA-N 1 2 179.223 0.412 10 0 ACAELO Cn1cncc1-c1nccc(NN)[nH+]1 85168819 574002911 /nfs/dbraw/zinc/00/29/11/574002911.db2.gz XKRNFNFAGZDBIM-UHFFFAOYSA-N 1 2 190.210 0.163 10 0 ACAELO Cn1c[nH+]cc1[C@H](O)[C@H]1CCOC1 85171505 574003748 /nfs/dbraw/zinc/00/37/48/574003748.db2.gz GWIQSECTMPKAES-IONNQARKSA-N 1 2 182.223 0.490 10 0 ACAELO Cn1c[nH+]cc1[C@H]1COC(=O)N1 85182771 574003753 /nfs/dbraw/zinc/00/37/53/574003753.db2.gz DNGQJKAAZBZSOA-RXMQYKEDSA-N 1 2 167.168 0.201 10 0 ACAELO C[C@@H]1NC(=O)C[C@H]1c1c[nH+]cn1C 85182876 574003791 /nfs/dbraw/zinc/00/37/91/574003791.db2.gz BAELEZVBVLCBFF-NKWVEPMBSA-N 1 2 179.223 0.412 10 0 ACAELO Cn1c[nH+]cc1[C@H](O)c1nccn1C 85171291 574003801 /nfs/dbraw/zinc/00/38/01/574003801.db2.gz CPGIQKJRCXEEKD-QMMMGPOBSA-N 1 2 192.222 0.235 10 0 ACAELO CN[C@@H]([NH3+])c1ccc2[nH]cnc2c1 259271347 574003854 /nfs/dbraw/zinc/00/38/54/574003854.db2.gz IWFNLQFXFPWDKK-SECBINFHSA-N 1 2 176.223 0.740 10 0 ACAELO CN[C@@H]([NH3+])c1ccc2nc[nH]c2c1 259271347 574003858 /nfs/dbraw/zinc/00/38/58/574003858.db2.gz IWFNLQFXFPWDKK-SECBINFHSA-N 1 2 176.223 0.740 10 0 ACAELO CC(=O)CCc1c[nH+]cn1C 85169445 574003892 /nfs/dbraw/zinc/00/38/92/574003892.db2.gz VNHXVECKBMXQKU-UHFFFAOYSA-N 1 2 152.197 0.942 10 0 ACAELO Cn1c[nH+]cc1[C@@H](O)c1cncnc1 85171590 574003917 /nfs/dbraw/zinc/00/39/17/574003917.db2.gz ATVVNNHUNSXEAI-VIFPVBQESA-N 1 2 190.206 0.292 10 0 ACAELO Cn1c[nH+]cc1[C@H]1CNC(=O)O1 85182778 574003957 /nfs/dbraw/zinc/00/39/57/574003957.db2.gz LHQGYSGKIGEKSZ-ZCFIWIBFSA-N 1 2 167.168 0.201 10 0 ACAELO [NH3+]C[C@H]([NH3+])c1ccsc1C(=O)[O-] 104488035 574004022 /nfs/dbraw/zinc/00/40/22/574004022.db2.gz STMLRAHBCWPJRC-YFKPBYRVSA-N 1 2 186.236 0.405 10 0 ACAELO [NH3+]C[C@@H]([NH3+])c1c(F)cccc1C(=O)[O-] 104487522 574004319 /nfs/dbraw/zinc/00/43/19/574004319.db2.gz VRDAVGVFXQZESJ-SSDOTTSWSA-N 1 2 198.197 0.482 10 0 ACAELO CCn1c[nH+]cc1[C@H]1COC(=O)N1 85185798 574004443 /nfs/dbraw/zinc/00/44/43/574004443.db2.gz IALYBLXVXBVQEL-ZCFIWIBFSA-N 1 2 181.195 0.684 10 0 ACAELO Cn1c[nH+]cc1[C@H](N)C(F)(F)F 85182473 574003738 /nfs/dbraw/zinc/00/37/38/574003738.db2.gz GNGXYVTXTSNOBW-YFKPBYRVSA-N 1 2 179.145 0.982 10 0 ACAELO Cc1[nH+]c(CS(C)(=O)=O)cn1C 258200565 574004742 /nfs/dbraw/zinc/00/47/42/574004742.db2.gz NZXOZRYPCYWBPI-UHFFFAOYSA-N 1 2 188.252 0.273 10 0 ACAELO COc1ccc(O)cc1[C@H]([NH3+])C(C)=O 104484556 574004875 /nfs/dbraw/zinc/00/48/75/574004875.db2.gz YVQGUIWARXACHI-SNVBAGLBSA-N 1 2 195.218 0.990 10 0 ACAELO FC1(F)CN(Cc2c[nH+]c[nH]2)C1 585379988 574004920 /nfs/dbraw/zinc/00/49/20/574004920.db2.gz HFJQCZZJHUTFLF-UHFFFAOYSA-N 1 2 173.166 0.861 10 0 ACAELO FC1(F)CN(Cc2c[nH]c[nH+]2)C1 585379988 574004923 /nfs/dbraw/zinc/00/49/23/574004923.db2.gz HFJQCZZJHUTFLF-UHFFFAOYSA-N 1 2 173.166 0.861 10 0 ACAELO CN[C@H]([NH3+])c1ccc2[nH]cnc2c1 259271348 574005044 /nfs/dbraw/zinc/00/50/44/574005044.db2.gz IWFNLQFXFPWDKK-VIFPVBQESA-N 1 2 176.223 0.740 10 0 ACAELO CN[C@H]([NH3+])c1ccc2nc[nH]c2c1 259271348 574005050 /nfs/dbraw/zinc/00/50/50/574005050.db2.gz IWFNLQFXFPWDKK-VIFPVBQESA-N 1 2 176.223 0.740 10 0 ACAELO C[NH+](C)[C@@]1(C(=O)[O-])CC[N@@H+]2CCC[C@@H]21 123360960 574005269 /nfs/dbraw/zinc/00/52/69/574005269.db2.gz LTNXAQORQSCPHI-SCZZXKLOSA-N 1 2 198.266 0.240 10 0 ACAELO C[NH+](C)[C@@]1(C(=O)[O-])CC[N@H+]2CCC[C@@H]21 123360960 574005272 /nfs/dbraw/zinc/00/52/72/574005272.db2.gz LTNXAQORQSCPHI-SCZZXKLOSA-N 1 2 198.266 0.240 10 0 ACAELO CCn1cncc1C(=[NH2+])OC 85183424 574005319 /nfs/dbraw/zinc/00/53/19/574005319.db2.gz IVGOBRPXYQERRE-UHFFFAOYSA-N 1 2 153.185 0.875 10 0 ACAELO CCn1c[nH+]cc1[C@@H](O)[C@H]1CCOC1 85185132 574005368 /nfs/dbraw/zinc/00/53/68/574005368.db2.gz YGIHSMFEAHLQPD-WPRPVWTQSA-N 1 2 196.250 0.973 10 0 ACAELO CCn1c[nH+]cc1[C@@H](N)c1ncon1 85184935 574006794 /nfs/dbraw/zinc/00/67/94/574006794.db2.gz WIFQTLYBBRRLNB-SSDOTTSWSA-N 1 2 193.210 0.334 10 0 ACAELO CCn1c[nH+]cc1[C@H]1CNC(=O)C1 85185902 574007147 /nfs/dbraw/zinc/00/71/47/574007147.db2.gz BOBOGOQUPIGYIK-SSDOTTSWSA-N 1 2 179.223 0.507 10 0 ACAELO C[NH+](C)[C@]1(C(=O)[O-])CC[N@@H+]2CCC[C@@H]21 123360749 574007212 /nfs/dbraw/zinc/00/72/12/574007212.db2.gz LTNXAQORQSCPHI-PSASIEDQSA-N 1 2 198.266 0.240 10 0 ACAELO C[NH+](C)[C@]1(C(=O)[O-])CC[N@H+]2CCC[C@@H]21 123360749 574007214 /nfs/dbraw/zinc/00/72/14/574007214.db2.gz LTNXAQORQSCPHI-PSASIEDQSA-N 1 2 198.266 0.240 10 0 ACAELO CCn1c[nH+]cc1[C@H]1CC(=O)N[C@@H]1C 85185907 574007365 /nfs/dbraw/zinc/00/73/65/574007365.db2.gz HHUDRUCSCZYHJB-SFYZADRCSA-N 1 2 193.250 0.895 10 0 ACAELO CCn1c[nH+]cc1[C@H](C)O 85185165 574007449 /nfs/dbraw/zinc/00/74/49/574007449.db2.gz ZQLKQXKBGJJRRM-LURJTMIESA-N 1 2 140.186 0.956 10 0 ACAELO C[NH+]1CCN(C(=O)c2cnoc2)CC1 82303347 574007470 /nfs/dbraw/zinc/00/74/70/574007470.db2.gz NDBFGIFXPXGYJJ-UHFFFAOYSA-N 1 2 195.222 0.062 10 0 ACAELO C[NH+](C)CC(=O)c1cnc(N)s1 104494177 574009286 /nfs/dbraw/zinc/00/92/86/574009286.db2.gz WJOPNHCQMQIAON-UHFFFAOYSA-N 1 2 185.252 0.470 10 0 ACAELO [NH3+]C[C@H]([NH3+])c1cscc1C(=O)[O-] 104489541 574009340 /nfs/dbraw/zinc/00/93/40/574009340.db2.gz ZUDPMXAXXNYBKH-LURJTMIESA-N 1 2 186.236 0.405 10 0 ACAELO CCCn1c[nH+]cc1[C@@H]1CNC(=O)C1 85187669 574009387 /nfs/dbraw/zinc/00/93/87/574009387.db2.gz BKNLQHZQRROTFW-QMMMGPOBSA-N 1 2 193.250 0.897 10 0 ACAELO CC(=O)[C@@H]([NH3+])c1ccc(F)nc1F 104491311 574009454 /nfs/dbraw/zinc/00/94/54/574009454.db2.gz HDCOIWZVKZDQOU-SSDOTTSWSA-N 1 2 186.161 0.949 10 0 ACAELO CC[C@@H](C)C[NH2+]N1CCOCC1 214499132 574009517 /nfs/dbraw/zinc/00/95/17/574009517.db2.gz UARZWUCBNAZYLC-SECBINFHSA-N 1 2 172.272 0.869 10 0 ACAELO CCn1c[nH+]cc1CNOC 85192315 574009695 /nfs/dbraw/zinc/00/96/95/574009695.db2.gz IHPKFNUOTZBBPC-UHFFFAOYSA-N 1 2 155.201 0.554 10 0 ACAELO C[NH+]1CC(n2cc(C3CC3)nn2)C1 585380474 574009717 /nfs/dbraw/zinc/00/97/17/574009717.db2.gz UWZQGLYBQQRLKB-UHFFFAOYSA-N 1 2 178.239 0.642 10 0 ACAELO [NH3+]C[C@@H]([NH3+])c1cscc1C(=O)[O-] 104489537 574009762 /nfs/dbraw/zinc/00/97/62/574009762.db2.gz ZUDPMXAXXNYBKH-ZCFIWIBFSA-N 1 2 186.236 0.405 10 0 ACAELO [NH3+][C@@H](C(=O)[O-])c1c[nH+]cn1C1CC1 85190621 574009884 /nfs/dbraw/zinc/00/98/84/574009884.db2.gz FQSLPEYFUSRFPV-SSDOTTSWSA-N 1 2 181.195 0.302 10 0 ACAELO Cn1cc[nH+]c1Cn1cncc1C=O 85194924 574010854 /nfs/dbraw/zinc/01/08/54/574010854.db2.gz PWWPYQMJHWBJET-UHFFFAOYSA-N 1 2 190.206 0.477 10 0 ACAELO Cc1ccnn1Cc1c[nH+]cn1C 85192006 574010950 /nfs/dbraw/zinc/01/09/50/574010950.db2.gz JYZKZKDEGUUKCR-UHFFFAOYSA-N 1 2 176.223 0.973 10 0 ACAELO O=C1C[C@@H](c2c[nH+]cn2C2CC2)N1 85191196 574010995 /nfs/dbraw/zinc/01/09/95/574010995.db2.gz NVGNLSLYVXIVAR-ZETCQYMHSA-N 1 2 177.207 0.779 10 0 ACAELO CCCn1c[nH+]cc1C(N)=S 85191336 574011215 /nfs/dbraw/zinc/01/12/15/574011215.db2.gz QJRMLCRWFGZCJI-UHFFFAOYSA-N 1 2 169.253 0.927 10 0 ACAELO O=C1NC[C@H](c2c[nH+]cn2C2CC2)O1 85191260 574011304 /nfs/dbraw/zinc/01/13/04/574011304.db2.gz NCYYWKDJIKHEBV-MRVPVSSYSA-N 1 2 193.206 0.999 10 0 ACAELO CC(=O)[C@@H]([NH3+])c1c(F)cncc1F 104491324 574011427 /nfs/dbraw/zinc/01/14/27/574011427.db2.gz SHLWSFVLXKPDDH-MRVPVSSYSA-N 1 2 186.161 0.949 10 0 ACAELO Cn1c[nH+]cc1[C@@H](O)C(F)F 87687216 574012402 /nfs/dbraw/zinc/01/24/02/574012402.db2.gz XWXAFMDAZNBXNA-RXMQYKEDSA-N 1 2 162.139 0.719 10 0 ACAELO CCCS(=O)(=O)C(C)(C)[NH2+]C 259272427 574011632 /nfs/dbraw/zinc/01/16/32/574011632.db2.gz QZVOYUQFXHIJPN-UHFFFAOYSA-N 1 2 179.285 0.767 10 0 ACAELO CCn1c[nH+]cc1Cn1cncn1 85192504 574011839 /nfs/dbraw/zinc/01/18/39/574011839.db2.gz ZOEVBZKNDUPVNQ-UHFFFAOYSA-N 1 2 177.211 0.543 10 0 ACAELO CC(=O)[C@H]([NH3+])c1ncc(Cl)cc1N 104495469 574011893 /nfs/dbraw/zinc/01/18/93/574011893.db2.gz GEHZFWFGYOGQAX-ZETCQYMHSA-N 1 2 199.641 0.906 10 0 ACAELO O=C1N[C@H](c2c[nH+]cn2C2CC2)CO1 85191250 574011906 /nfs/dbraw/zinc/01/19/06/574011906.db2.gz DKMXYKHHKGMRHT-ZETCQYMHSA-N 1 2 193.206 0.999 10 0 ACAELO Cn1c[nH+]cc1CSCCO 85191624 574012245 /nfs/dbraw/zinc/01/22/45/574012245.db2.gz LAMYRMYSVKRTDG-UHFFFAOYSA-N 1 2 172.253 0.646 10 0 ACAELO Cn1c[nH+]cc1CN1CCC(=O)CC1 85191504 574012343 /nfs/dbraw/zinc/01/23/43/574012343.db2.gz HUNJXGGTMGQBKG-UHFFFAOYSA-N 1 2 193.250 0.585 10 0 ACAELO Cc1nc(N)sc1C(=O)C[NH+](C)C 104495411 574012344 /nfs/dbraw/zinc/01/23/44/574012344.db2.gz FLZUTMRZOZLAGA-UHFFFAOYSA-N 1 2 199.279 0.778 10 0 ACAELO OCc1c[nH+]cn1Cc1ccccn1 85200056 574011574 /nfs/dbraw/zinc/01/15/74/574011574.db2.gz BEATUNRJLOPVKX-UHFFFAOYSA-N 1 2 189.218 0.819 10 0 ACAELO Cc1noc(C[NH+]2CC(CF)C2)n1 585381702 574013064 /nfs/dbraw/zinc/01/30/64/574013064.db2.gz VYCSVPDEGYSSRW-UHFFFAOYSA-N 1 2 185.202 0.779 10 0 ACAELO O=C1C[C@H](c2c[nH+]cn2C2CC2)CN1 85191316 574013065 /nfs/dbraw/zinc/01/30/65/574013065.db2.gz OHCFIWVHXJDNDT-ZETCQYMHSA-N 1 2 191.234 0.822 10 0 ACAELO c1ncn(Cc2c[nH+]cn2C2CC2)n1 85193042 574013097 /nfs/dbraw/zinc/01/30/97/574013097.db2.gz XKNXUMALDNQPMX-UHFFFAOYSA-N 1 2 189.222 0.858 10 0 ACAELO 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572059628 /nfs/dbraw/zinc/05/96/28/572059628.db2.gz WVWLVBXSCQCTRN-UHFFFAOYSA-N 1 2 183.255 0.798 10 0 ACAELO Cc1cn(CO)c[nH+]1 34164219 572059911 /nfs/dbraw/zinc/05/99/11/572059911.db2.gz GEKWPPSUSYHBRQ-UHFFFAOYSA-N 1 2 112.132 0.141 10 0 ACAELO C[C@H]1[NH2+]C2(CCCCC2)NC1=O 42768891 572060039 /nfs/dbraw/zinc/06/00/39/572060039.db2.gz ZMLHZKFZSDNKME-SSDOTTSWSA-N 1 2 168.240 0.755 10 0 ACAELO CCOCC[C@@H]([NH3+])c1cnn[nH]1 687707398 572060618 /nfs/dbraw/zinc/06/06/18/572060618.db2.gz HWRLIAYXIBQUMF-ZCFIWIBFSA-N 1 2 170.216 0.231 10 0 ACAELO C[NH2+][C@H](C(=O)OC)[C@@H]1CCCOC1 82581587 572061494 /nfs/dbraw/zinc/06/14/94/572061494.db2.gz XKCVEXOFMWRAHP-SFYZADRCSA-N 1 2 187.239 0.174 10 0 ACAELO CC(C)[C@@H]1[NH2+][C@H](C)NC1=O 42784794 572061580 /nfs/dbraw/zinc/06/15/80/572061580.db2.gz YQAIXJSMRLFEIM-WDSKDSINSA-N 1 2 142.202 0.076 10 0 ACAELO CC(C)[C@@H]1[NH2+][C@@H](C)NC1=O 42784793 572061760 /nfs/dbraw/zinc/06/17/60/572061760.db2.gz YQAIXJSMRLFEIM-RITPCOANSA-N 1 2 142.202 0.076 10 0 ACAELO 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/nfs/dbraw/zinc/94/01/00/572940100.db2.gz SCXNNLGGQTZEGG-MRVPVSSYSA-N 1 2 193.250 0.414 10 0 ACAELO CC(C)[C@@H]1[NH2+]CN(CCCF)C1=O 308197227 572940413 /nfs/dbraw/zinc/94/04/13/572940413.db2.gz RZFAXNARTLQCBD-QMMMGPOBSA-N 1 2 188.246 0.760 10 0 ACAELO C[N@H+]1CC[C@@H]([NH3+])[C@H](C[NH+]2CCCC2)C1 58082158 572940492 /nfs/dbraw/zinc/94/04/92/572940492.db2.gz SLZCAWDHJYHNRP-WDEREUQCSA-N 1 2 197.326 0.361 10 0 ACAELO Cn1cc[nH+]c1CNCc1ccon1 86452629 572940598 /nfs/dbraw/zinc/94/05/98/572940598.db2.gz QUIMELTVIJMDBZ-UHFFFAOYSA-N 1 2 192.222 0.698 10 0 ACAELO O=c1[nH]nc(CC[C@H]2CCCC[NH2+]2)[nH]1 50929724 572940897 /nfs/dbraw/zinc/94/08/97/572940897.db2.gz TUURYEXDPNYQDV-SSDOTTSWSA-N 1 2 196.254 0.173 10 0 ACAELO Cc1[nH]c(CNCc2ccon2)c[nH+]1 86452713 572940948 /nfs/dbraw/zinc/94/09/48/572940948.db2.gz XRDCMLLRMXXQHU-UHFFFAOYSA-N 1 2 192.222 0.996 10 0 ACAELO Cc1[nH]cc(CNCc2ccon2)[nH+]1 86452713 572940951 /nfs/dbraw/zinc/94/09/51/572940951.db2.gz XRDCMLLRMXXQHU-UHFFFAOYSA-N 1 2 192.222 0.996 10 0 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DCRNDDXOWBQDTE-UHFFFAOYSA-N 1 2 190.206 0.754 10 0 ACAELO COCC[NH2+]Cc1cnsn1 86454021 572942246 /nfs/dbraw/zinc/94/22/46/572942246.db2.gz LIXLHNXQXXSIDI-UHFFFAOYSA-N 1 2 173.241 0.274 10 0 ACAELO CC(=O)N[C@H]1CCc2[nH]c(C)[nH+]c2C1 76089179 572942589 /nfs/dbraw/zinc/94/25/89/572942589.db2.gz MTIQYZDYUJLPBL-QMMMGPOBSA-N 1 2 193.250 0.712 10 0 ACAELO CCCc1[nH+]c(COC)c(N)n1N 308210414 572942352 /nfs/dbraw/zinc/94/23/52/572942352.db2.gz KRWKSTAPXQHREC-UHFFFAOYSA-N 1 2 184.243 0.278 10 0 ACAELO NC(=O)C[C@@H]1CCC[N@@H+]1CC(F)F 308198559 572942553 /nfs/dbraw/zinc/94/25/53/572942553.db2.gz VPIJLENQYMIYOH-LURJTMIESA-N 1 2 192.209 0.591 10 0 ACAELO NC(=O)C[C@@H]1CCC[N@H+]1CC(F)F 308198559 572942555 /nfs/dbraw/zinc/94/25/55/572942555.db2.gz VPIJLENQYMIYOH-LURJTMIESA-N 1 2 192.209 0.591 10 0 ACAELO CC(=O)N[C@H]1CCc2[nH+]c(C)[nH]c2C1 76089179 572942586 /nfs/dbraw/zinc/94/25/86/572942586.db2.gz MTIQYZDYUJLPBL-QMMMGPOBSA-N 1 2 193.250 0.712 10 0 ACAELO CC(=O)N[C@@H]1CCc2[nH+]c(C)[nH]c2C1 76089182 572942846 /nfs/dbraw/zinc/94/28/46/572942846.db2.gz MTIQYZDYUJLPBL-MRVPVSSYSA-N 1 2 193.250 0.712 10 0 ACAELO CC(=O)N[C@@H]1CCc2[nH]c(C)[nH+]c2C1 76089182 572942849 /nfs/dbraw/zinc/94/28/49/572942849.db2.gz MTIQYZDYUJLPBL-MRVPVSSYSA-N 1 2 193.250 0.712 10 0 ACAELO CCNC(=O)C[NH+]1CC(C(F)F)C1 308212507 572943497 /nfs/dbraw/zinc/94/34/97/572943497.db2.gz HCMQTLYYNNWZOC-UHFFFAOYSA-N 1 2 192.209 0.319 10 0 ACAELO CN([NH3+])CCCCCCO 222608476 572943871 /nfs/dbraw/zinc/94/38/71/572943871.db2.gz KZFWASSAVOYAQK-UHFFFAOYSA-N 1 2 146.234 0.345 10 0 ACAELO OCCn1c(CO)[nH+]c2c1CCCC2 76122000 572944481 /nfs/dbraw/zinc/94/44/81/572944481.db2.gz KTSUUFQJGHWLDP-UHFFFAOYSA-N 1 2 196.250 0.247 10 0 ACAELO COCC[N@@H+](C1CC1)C1(C[NH3+])CCC1 86475063 572944705 /nfs/dbraw/zinc/94/47/05/572944705.db2.gz KIWMDHBIAHYCPR-UHFFFAOYSA-N 1 2 198.310 0.979 10 0 ACAELO CC[C@@H](C[NH2+][C@H]1CCOC1=O)OC 308211092 572944736 /nfs/dbraw/zinc/94/47/36/572944736.db2.gz GNEIEODYAWVNPF-YUMQZZPRSA-N 1 2 187.239 0.317 10 0 ACAELO CC[C@H](C[NH2+][C@H]1CCOC1=O)OC 308211091 572944915 /nfs/dbraw/zinc/94/49/15/572944915.db2.gz GNEIEODYAWVNPF-SFYZADRCSA-N 1 2 187.239 0.317 10 0 ACAELO CC[C@@H](C[NH2+][C@@H]1CCOC1=O)OC 308211090 572945248 /nfs/dbraw/zinc/94/52/48/572945248.db2.gz GNEIEODYAWVNPF-JGVFFNPUSA-N 1 2 187.239 0.317 10 0 ACAELO CC[C@H](C[NH2+][C@@H]1CCOC1=O)OC 308211089 572945267 /nfs/dbraw/zinc/94/52/67/572945267.db2.gz GNEIEODYAWVNPF-HTQZYQBOSA-N 1 2 187.239 0.317 10 0 ACAELO CC(C)CCCN1C(=O)C[C@@H]([NH3+])C1=O 238141791 572945659 /nfs/dbraw/zinc/94/56/59/572945659.db2.gz RSOYNMJOHIFSQK-MRVPVSSYSA-N 1 2 198.266 0.509 10 0 ACAELO CCC(=O)Nc1nnc(C[NH3+])s1 58230995 572946190 /nfs/dbraw/zinc/94/61/90/572946190.db2.gz GSFVETZFUOXCQD-UHFFFAOYSA-N 1 2 186.240 0.345 10 0 ACAELO CCCOC[C@@H]([NH2+]C)c1nnc[nH]1 86525881 572947035 /nfs/dbraw/zinc/94/70/35/572947035.db2.gz GQSGCXUWIFJEPS-SSDOTTSWSA-N 1 2 184.243 0.492 10 0 ACAELO CCOC[C@@H]([NH2+]C)c1nnc[nH]1 86525879 572947307 /nfs/dbraw/zinc/94/73/07/572947307.db2.gz VYKROIVGVQYUIM-ZCFIWIBFSA-N 1 2 170.216 0.102 10 0 ACAELO CCC[NH2+][C@H](COCC)c1nnc[nH]1 86525895 572947396 /nfs/dbraw/zinc/94/73/96/572947396.db2.gz WPEBOOWFCXIMOW-MRVPVSSYSA-N 1 2 198.270 0.882 10 0 ACAELO CCC[NH2+][C@H](COC)c1nnc[nH]1 86525891 572947436 /nfs/dbraw/zinc/94/74/36/572947436.db2.gz ALBASRHSHHQGDA-SSDOTTSWSA-N 1 2 184.243 0.492 10 0 ACAELO CCCOC[C@@H]([NH3+])c1nnc[nH]1 86525873 572947554 /nfs/dbraw/zinc/94/75/54/572947554.db2.gz UNKBDSAAMDVPTH-ZCFIWIBFSA-N 1 2 170.216 0.231 10 0 ACAELO CCCOC[C@@H]([NH3+])c1nc[nH]n1 86525873 572947557 /nfs/dbraw/zinc/94/75/57/572947557.db2.gz UNKBDSAAMDVPTH-ZCFIWIBFSA-N 1 2 170.216 0.231 10 0 ACAELO C[NH2+][C@H](COC(C)C)c1nnc[nH]1 86525877 572947639 /nfs/dbraw/zinc/94/76/39/572947639.db2.gz IBGWAUSLBAXMNM-SSDOTTSWSA-N 1 2 184.243 0.490 10 0 ACAELO CCCOC[C@H]([NH2+]C)c1nnc[nH]1 86525880 572947647 /nfs/dbraw/zinc/94/76/47/572947647.db2.gz GQSGCXUWIFJEPS-ZETCQYMHSA-N 1 2 184.243 0.492 10 0 ACAELO COc1cnn(C)c1[C@H]([NH3+])C(F)F 234926295 572947685 /nfs/dbraw/zinc/94/76/85/572947685.db2.gz AUYPKLUKYNXQEY-YFKPBYRVSA-N 1 2 191.181 0.694 10 0 ACAELO CC[NH2+][C@H](COC(C)C)c1nnc[nH]1 86525885 572947758 /nfs/dbraw/zinc/94/77/58/572947758.db2.gz WYXVGAGMIAUUAY-MRVPVSSYSA-N 1 2 198.270 0.880 10 0 ACAELO CC[NH2+][C@H](COCC)c1nnc[nH]1 86525887 572947813 /nfs/dbraw/zinc/94/78/13/572947813.db2.gz UDQFITKMZHDXGS-SSDOTTSWSA-N 1 2 184.243 0.492 10 0 ACAELO CCC[NH2+][C@@H](COCC)c1nnc[nH]1 86525894 572947842 /nfs/dbraw/zinc/94/78/42/572947842.db2.gz WPEBOOWFCXIMOW-QMMMGPOBSA-N 1 2 198.270 0.882 10 0 ACAELO CCCOC[C@H]([NH2+]CC)c1nnc[nH]1 86525888 572948185 /nfs/dbraw/zinc/94/81/85/572948185.db2.gz PFLFOCOVZOQMQH-QMMMGPOBSA-N 1 2 198.270 0.882 10 0 ACAELO CC[NH2+][C@@H](COCC)c1nnc[nH]1 86525886 572948162 /nfs/dbraw/zinc/94/81/62/572948162.db2.gz UDQFITKMZHDXGS-ZETCQYMHSA-N 1 2 184.243 0.492 10 0 ACAELO C=Cn1ccnc1[C@H]1COCC[NH2+]1 76136846 572948259 /nfs/dbraw/zinc/94/82/59/572948259.db2.gz MSSWYXASNAJVSD-MRVPVSSYSA-N 1 2 179.223 0.645 10 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ACAELO CC(=O)[C@H]([NH3+])c1ccc(N)cn1 104666682 573152526 /nfs/dbraw/zinc/15/25/26/573152526.db2.gz LBEXQJJJBQXQHX-QMMMGPOBSA-N 1 2 165.196 0.253 10 0 ACAELO CC(C)CC(=O)[C@@H]1C[N@H+](C)CCO1 85792737 573151864 /nfs/dbraw/zinc/15/18/64/573151864.db2.gz SNRIWYCQRNGHEQ-JTQLQIEISA-N 1 2 185.267 0.932 10 0 ACAELO CC(C)CC(=O)[C@@H]1C[N@@H+](C)CCO1 85792737 573151871 /nfs/dbraw/zinc/15/18/71/573151871.db2.gz SNRIWYCQRNGHEQ-JTQLQIEISA-N 1 2 185.267 0.932 10 0 ACAELO CCCC(=O)[C@H]1C[N@H+](C)CCO1 85792644 573151898 /nfs/dbraw/zinc/15/18/98/573151898.db2.gz ZMNVEQFJOOODME-SECBINFHSA-N 1 2 171.240 0.686 10 0 ACAELO CCCC(=O)[C@H]1C[N@@H+](C)CCO1 85792644 573151903 /nfs/dbraw/zinc/15/19/03/573151903.db2.gz ZMNVEQFJOOODME-SECBINFHSA-N 1 2 171.240 0.686 10 0 ACAELO Cc1cc(NCCCC(N)=O)nc[nH+]1 40727259 573151974 /nfs/dbraw/zinc/15/19/74/573151974.db2.gz JTDFXLFWCWMREJ-UHFFFAOYSA-N 1 2 194.238 0.462 10 0 ACAELO CC(=O)[C@@H]([NH3+])c1ccc(C)cn1 104667829 573151998 /nfs/dbraw/zinc/15/19/98/573151998.db2.gz CXMMSIKPMAKLOV-SECBINFHSA-N 1 2 164.208 0.979 10 0 ACAELO COC(=O)CSCc1[nH]cc[nH+]1 393356818 573152075 /nfs/dbraw/zinc/15/20/75/573152075.db2.gz XDGOKGHJVOPISQ-UHFFFAOYSA-N 1 2 186.236 0.816 10 0 ACAELO C[NH2+][C@H](c1ccccc1)[C@H]([NH3+])C(=O)[O-] 259346654 573152084 /nfs/dbraw/zinc/15/20/84/573152084.db2.gz KMVDTIWMTMVGGS-DTWKUNHWSA-N 1 2 194.234 0.359 10 0 ACAELO CC(=O)[C@H]([NH3+])c1ncccc1F 104668795 573152130 /nfs/dbraw/zinc/15/21/30/573152130.db2.gz PFKPXOXZBYNLGB-ZETCQYMHSA-N 1 2 168.171 0.810 10 0 ACAELO CCC(=O)[C@@H]1C[N@H+](C)CCO1 85792567 573152134 /nfs/dbraw/zinc/15/21/34/573152134.db2.gz VEEVRRVTAMZSLH-QMMMGPOBSA-N 1 2 157.213 0.296 10 0 ACAELO CC(=O)[C@H]([NH3+])c1ccc(C)cn1 104667831 573152141 /nfs/dbraw/zinc/15/21/41/573152141.db2.gz CXMMSIKPMAKLOV-VIFPVBQESA-N 1 2 164.208 0.979 10 0 ACAELO CCC(=O)[C@@H]1C[N@@H+](C)CCO1 85792567 573152142 /nfs/dbraw/zinc/15/21/42/573152142.db2.gz VEEVRRVTAMZSLH-QMMMGPOBSA-N 1 2 157.213 0.296 10 0 ACAELO CC(=O)[C@@H]([NH3+])c1ncccc1F 104668798 573152331 /nfs/dbraw/zinc/15/23/31/573152331.db2.gz PFKPXOXZBYNLGB-SSDOTTSWSA-N 1 2 168.171 0.810 10 0 ACAELO C[N@@H+]1CCO[C@H](c2ncc(N)cn2)C1 85792149 573152504 /nfs/dbraw/zinc/15/25/04/573152504.db2.gz XROXIDPRVLRKES-QMMMGPOBSA-N 1 2 194.238 0.062 10 0 ACAELO CC(=O)[C@H]([NH3+])c1ccoc1 104667869 573152433 /nfs/dbraw/zinc/15/24/33/573152433.db2.gz BBFLSALWBAUYKQ-ZETCQYMHSA-N 1 2 139.154 0.868 10 0 ACAELO CC(=O)[C@H]([NH3+])c1c(N)cccc1F 104668741 573152729 /nfs/dbraw/zinc/15/27/29/573152729.db2.gz VMCBGSABVFKFQW-VIFPVBQESA-N 1 2 182.198 0.997 10 0 ACAELO OC[C@H](c1ccc[nH]1)[NH+]1CCOCC1 259345409 573152794 /nfs/dbraw/zinc/15/27/94/573152794.db2.gz PKLDRTMBXGPPHJ-SNVBAGLBSA-N 1 2 196.250 0.380 10 0 ACAELO CCCC(=O)[C@@H]1C[N@H+](C)CCO1 85792641 573152827 /nfs/dbraw/zinc/15/28/27/573152827.db2.gz ZMNVEQFJOOODME-VIFPVBQESA-N 1 2 171.240 0.686 10 0 ACAELO CCCC(=O)[C@@H]1C[N@@H+](C)CCO1 85792641 573152833 /nfs/dbraw/zinc/15/28/33/573152833.db2.gz ZMNVEQFJOOODME-VIFPVBQESA-N 1 2 171.240 0.686 10 0 ACAELO CCOC(=N)[C@@H]1C[N@H+](C)CCO1 85800733 573153018 /nfs/dbraw/zinc/15/30/18/573153018.db2.gz RKUFFSWVPVRKGP-ZETCQYMHSA-N 1 2 172.228 0.331 10 0 ACAELO CCOC(=N)[C@@H]1C[N@@H+](C)CCO1 85800733 573153024 /nfs/dbraw/zinc/15/30/24/573153024.db2.gz RKUFFSWVPVRKGP-ZETCQYMHSA-N 1 2 172.228 0.331 10 0 ACAELO C[N@@H+]1CCO[C@H]([C@H](O)c2ccoc2)C1 85793945 573153136 /nfs/dbraw/zinc/15/31/36/573153136.db2.gz DTFRXYCAZJVPAM-VHSXEESVSA-N 1 2 197.234 0.644 10 0 ACAELO C[N@H+]1CCO[C@H]([C@H](O)c2ccoc2)C1 85793945 573153143 /nfs/dbraw/zinc/15/31/43/573153143.db2.gz DTFRXYCAZJVPAM-VHSXEESVSA-N 1 2 197.234 0.644 10 0 ACAELO Cn1cccc1C[NH2+]Cc1nnco1 308506716 573153223 /nfs/dbraw/zinc/15/32/23/573153223.db2.gz FVCOJYOSJMJXRS-UHFFFAOYSA-N 1 2 192.222 0.698 10 0 ACAELO C[N@@H+]1CCO[C@@H]([C@H](O)c2ccco2)C1 85793963 573153418 /nfs/dbraw/zinc/15/34/18/573153418.db2.gz IXTSYHSYVIIIJQ-NXEZZACHSA-N 1 2 197.234 0.644 10 0 ACAELO C[N@H+]1CCO[C@@H]([C@H](O)c2ccco2)C1 85793963 573153426 /nfs/dbraw/zinc/15/34/26/573153426.db2.gz IXTSYHSYVIIIJQ-NXEZZACHSA-N 1 2 197.234 0.644 10 0 ACAELO C[N@@H+]1CCO[C@@H](C(=O)C(C)(C)C)C1 85792577 573153441 /nfs/dbraw/zinc/15/34/41/573153441.db2.gz WFYQRPKIVIXBEM-MRVPVSSYSA-N 1 2 185.267 0.932 10 0 ACAELO C[N@H+]1CCO[C@@H](C(=O)C(C)(C)C)C1 85792577 573153447 /nfs/dbraw/zinc/15/34/47/573153447.db2.gz WFYQRPKIVIXBEM-MRVPVSSYSA-N 1 2 185.267 0.932 10 0 ACAELO C[NH+](C)CC(=O)c1csc(N)n1 238291609 573153525 /nfs/dbraw/zinc/15/35/25/573153525.db2.gz XLVMJDUVBDNQEO-UHFFFAOYSA-N 1 2 185.252 0.470 10 0 ACAELO CC(=O)[C@@H]([NH3+])c1ccc(F)cc1N 104667820 573153720 /nfs/dbraw/zinc/15/37/20/573153720.db2.gz OSWSFCDPMZJHML-SECBINFHSA-N 1 2 182.198 0.997 10 0 ACAELO CC(C)CC(=O)[C@H]1C[N@H+](C)CCO1 85792739 573153975 /nfs/dbraw/zinc/15/39/75/573153975.db2.gz SNRIWYCQRNGHEQ-SNVBAGLBSA-N 1 2 185.267 0.932 10 0 ACAELO CC(C)CC(=O)[C@H]1C[N@@H+](C)CCO1 85792739 573153977 /nfs/dbraw/zinc/15/39/77/573153977.db2.gz SNRIWYCQRNGHEQ-SNVBAGLBSA-N 1 2 185.267 0.932 10 0 ACAELO CC(=O)[C@@H]([NH3+])c1ccncc1F 104668804 573154046 /nfs/dbraw/zinc/15/40/46/573154046.db2.gz AZQZTKYKFRFKBU-MRVPVSSYSA-N 1 2 168.171 0.810 10 0 ACAELO CC(C)C(=O)[C@H]1C[N@H+](C)CCO1 85792640 573154079 /nfs/dbraw/zinc/15/40/79/573154079.db2.gz ZVDUYJPJAWOGEJ-MRVPVSSYSA-N 1 2 171.240 0.542 10 0 ACAELO CC(C)C(=O)[C@H]1C[N@@H+](C)CCO1 85792640 573154085 /nfs/dbraw/zinc/15/40/85/573154085.db2.gz ZVDUYJPJAWOGEJ-MRVPVSSYSA-N 1 2 171.240 0.542 10 0 ACAELO CCc1[nH+]c(C2(CO)COC2)[nH]c1C 258542375 573154162 /nfs/dbraw/zinc/15/41/62/573154162.db2.gz JUGVPHKFEWCSGO-UHFFFAOYSA-N 1 2 196.250 0.541 10 0 ACAELO CCc1[nH]c(C2(CO)COC2)[nH+]c1C 258542375 573154165 /nfs/dbraw/zinc/15/41/65/573154165.db2.gz JUGVPHKFEWCSGO-UHFFFAOYSA-N 1 2 196.250 0.541 10 0 ACAELO COc1ccc([C@H]([NH3+])NN)c(C)c1C 259348311 573154206 /nfs/dbraw/zinc/15/42/06/573154206.db2.gz JRYVCNLNHNHYAG-SNVBAGLBSA-N 1 2 195.266 0.733 10 0 ACAELO C[N@@H+]1CCO[C@@H]([C@H](O)c2ccoc2)C1 85793946 573154231 /nfs/dbraw/zinc/15/42/31/573154231.db2.gz DTFRXYCAZJVPAM-NXEZZACHSA-N 1 2 197.234 0.644 10 0 ACAELO C[N@H+]1CCO[C@@H]([C@H](O)c2ccoc2)C1 85793946 573154234 /nfs/dbraw/zinc/15/42/34/573154234.db2.gz DTFRXYCAZJVPAM-NXEZZACHSA-N 1 2 197.234 0.644 10 0 ACAELO C[N@H+]1CCO[C@H]([C@H](O)c2ccco2)C1 85793961 573155160 /nfs/dbraw/zinc/15/51/60/573155160.db2.gz IXTSYHSYVIIIJQ-VHSXEESVSA-N 1 2 197.234 0.644 10 0 ACAELO CCn1[nH]c2c(c1=O)C[NH2+]C2 258552658 573154400 /nfs/dbraw/zinc/15/44/00/573154400.db2.gz PPFIJUGVIIQSPS-UHFFFAOYSA-N 1 2 153.185 0.212 10 0 ACAELO CC(=O)[C@H]([NH3+])c1ccncc1F 104668802 573154403 /nfs/dbraw/zinc/15/44/03/573154403.db2.gz AZQZTKYKFRFKBU-QMMMGPOBSA-N 1 2 168.171 0.810 10 0 ACAELO CC(=O)[C@@H]([NH3+])c1c(N)cccc1F 104668745 573154418 /nfs/dbraw/zinc/15/44/18/573154418.db2.gz VMCBGSABVFKFQW-SECBINFHSA-N 1 2 182.198 0.997 10 0 ACAELO Cn1nccc1C(=O)C[NH+](C)C 85792953 573154605 /nfs/dbraw/zinc/15/46/05/573154605.db2.gz DSSQHYIQJQBUKP-UHFFFAOYSA-N 1 2 167.212 0.164 10 0 ACAELO CO[C@H](CC(C)C)CN(C)[NH3+] 258481915 573154789 /nfs/dbraw/zinc/15/47/89/573154789.db2.gz JGKJDQLLLSMAIS-MRVPVSSYSA-N 1 2 160.261 0.853 10 0 ACAELO Cc1cnc(N)c(C(=O)C[NH+](C)C)c1 85793112 573154824 /nfs/dbraw/zinc/15/48/24/573154824.db2.gz YFLSXCJMQQAPHG-UHFFFAOYSA-N 1 2 193.250 0.717 10 0 ACAELO CC(=O)[C@H]([NH3+])c1cc(C)cnc1N 104671019 573156258 /nfs/dbraw/zinc/15/62/58/573156258.db2.gz HKXCZXVMTACGBC-QMMMGPOBSA-N 1 2 179.223 0.561 10 0 ACAELO C[NH2+]N1CCCCCC1 115062045 573154976 /nfs/dbraw/zinc/15/49/76/573154976.db2.gz KJQBETZNYWESCI-UHFFFAOYSA-N 1 2 128.219 0.997 10 0 ACAELO NC(=O)C[NH2+]Cc1coc(C2CC2)n1 308506134 573154987 /nfs/dbraw/zinc/15/49/87/573154987.db2.gz FFLSZZGPQLMHTG-UHFFFAOYSA-N 1 2 195.222 0.127 10 0 ACAELO C[NH+]1CCC(Oc2cc(N)n[nH]2)CC1 238293196 573155000 /nfs/dbraw/zinc/15/50/00/573155000.db2.gz GADKZSPWMDLJMO-UHFFFAOYSA-N 1 2 196.254 0.465 10 0 ACAELO C[NH2+][C@H](c1ccccc1)[C@@H]([NH3+])C(=O)[O-] 259346659 573155113 /nfs/dbraw/zinc/15/51/13/573155113.db2.gz KMVDTIWMTMVGGS-RKDXNWHRSA-N 1 2 194.234 0.359 10 0 ACAELO C[N@@H+]1CCO[C@H]([C@H](O)c2ccco2)C1 85793961 573155157 /nfs/dbraw/zinc/15/51/57/573155157.db2.gz IXTSYHSYVIIIJQ-VHSXEESVSA-N 1 2 197.234 0.644 10 0 ACAELO OC[C@@H](c1ccc[nH]1)[NH+]1CCOCC1 259345403 573155249 /nfs/dbraw/zinc/15/52/49/573155249.db2.gz PKLDRTMBXGPPHJ-JTQLQIEISA-N 1 2 196.250 0.380 10 0 ACAELO C[NH2+][C@@H](c1ccccc1)[C@@H]([NH3+])C(=O)[O-] 259346651 573155433 /nfs/dbraw/zinc/15/54/33/573155433.db2.gz KMVDTIWMTMVGGS-BDAKNGLRSA-N 1 2 194.234 0.359 10 0 ACAELO COc1ccc([C@@H]([NH3+])NN)c(C)c1C 259348308 573155476 /nfs/dbraw/zinc/15/54/76/573155476.db2.gz JRYVCNLNHNHYAG-JTQLQIEISA-N 1 2 195.266 0.733 10 0 ACAELO CC(=O)[C@@H]([NH3+])c1cccc(N)n1 104670175 573155801 /nfs/dbraw/zinc/15/58/01/573155801.db2.gz ISOQTUKCWSLLFW-MRVPVSSYSA-N 1 2 165.196 0.253 10 0 ACAELO CCc1nc(C[NH+](C)C)nc(N)c1C 85801197 573155848 /nfs/dbraw/zinc/15/58/48/573155848.db2.gz WPJONZBJKZULPG-UHFFFAOYSA-N 1 2 194.282 0.991 10 0 ACAELO CC(=O)[C@H]([NH3+])c1cccc(=O)[nH]1 104671884 573155940 /nfs/dbraw/zinc/15/59/40/573155940.db2.gz OTUOTLACLOJTCQ-QMMMGPOBSA-N 1 2 166.180 0.376 10 0 ACAELO CNc1cc(C)nc(C[NH+](C)C)n1 85801075 573156038 /nfs/dbraw/zinc/15/60/38/573156038.db2.gz IRQOPRUAUILIKO-UHFFFAOYSA-N 1 2 180.255 0.888 10 0 ACAELO CC(=O)[C@@H]([NH3+])c1cc(C)cnc1N 104671015 573156205 /nfs/dbraw/zinc/15/62/05/573156205.db2.gz HKXCZXVMTACGBC-MRVPVSSYSA-N 1 2 179.223 0.561 10 0 ACAELO C[NH+](C)Cc1nccc(CO)n1 85801908 573156208 /nfs/dbraw/zinc/15/62/08/573156208.db2.gz GMJNDSOKFXJJLL-UHFFFAOYSA-N 1 2 167.212 0.031 10 0 ACAELO CC(=O)[C@H]([NH3+])c1ccc[nH]c1=O 104671956 573156308 /nfs/dbraw/zinc/15/63/08/573156308.db2.gz NRTSASCFNOCFHW-ZETCQYMHSA-N 1 2 166.180 0.376 10 0 ACAELO CC(=O)[C@@H]([NH3+])c1ncccc1O 104669552 573156930 /nfs/dbraw/zinc/15/69/30/573156930.db2.gz XVPZBXYAMIMSTM-SSDOTTSWSA-N 1 2 166.180 0.376 10 0 ACAELO CCc1c(C)nc(C[NH+](C)C)nc1N 85800991 573156460 /nfs/dbraw/zinc/15/64/60/573156460.db2.gz DCVHKTTUSIOLLH-UHFFFAOYSA-N 1 2 194.282 0.991 10 0 ACAELO CCc1cc(N)nc(C[NH+](C)C)n1 85801004 573156631 /nfs/dbraw/zinc/15/66/31/573156631.db2.gz WDJBEBCGQFAJSA-UHFFFAOYSA-N 1 2 180.255 0.683 10 0 ACAELO NC(=O)C(F)(F)C[NH+]1CCCCC1 115014350 573156758 /nfs/dbraw/zinc/15/67/58/573156758.db2.gz IZMNTKQUPCKARS-UHFFFAOYSA-N 1 2 192.209 0.593 10 0 ACAELO Cc1nc(C[NH+](C)C)nc(N)c1C 85801060 573156793 /nfs/dbraw/zinc/15/67/93/573156793.db2.gz AUIHTKYEHNSEPN-UHFFFAOYSA-N 1 2 180.255 0.737 10 0 ACAELO CC(=O)[C@H]([NH3+])c1ncccc1N 104670192 573156825 /nfs/dbraw/zinc/15/68/25/573156825.db2.gz OZLNKRPXQCDOHC-ZETCQYMHSA-N 1 2 165.196 0.253 10 0 ACAELO CC(=O)[C@H]([NH3+])c1cc(O)ccc1N 104670931 573158515 /nfs/dbraw/zinc/15/85/15/573158515.db2.gz HDDLLBZWTZFSNN-VIFPVBQESA-N 1 2 180.207 0.563 10 0 ACAELO C[NH+](C)Cc1nc(N)nc(C2CC2)n1 85803335 573157313 /nfs/dbraw/zinc/15/73/13/573157313.db2.gz UKJZNKXKUHHSKS-UHFFFAOYSA-N 1 2 193.254 0.393 10 0 ACAELO C[NH+](C)Cc1nccc(N)n1 85801032 573157448 /nfs/dbraw/zinc/15/74/48/573157448.db2.gz AVAGPVZEIMIBDP-UHFFFAOYSA-N 1 2 152.201 0.120 10 0 ACAELO CCc1nc(N)nc(C[NH+](C)C)n1 85803319 573157648 /nfs/dbraw/zinc/15/76/48/573157648.db2.gz GDOFOQMDMFEPDA-UHFFFAOYSA-N 1 2 181.243 0.078 10 0 ACAELO CCNc1ccnc(C[NH+](C)C)n1 85801144 573157684 /nfs/dbraw/zinc/15/76/84/573157684.db2.gz ZUMVEGDORMXPLE-UHFFFAOYSA-N 1 2 180.255 0.970 10 0 ACAELO CC(=O)[C@@H]([NH3+])c1cc(O)ccc1N 104670936 573157736 /nfs/dbraw/zinc/15/77/36/573157736.db2.gz HDDLLBZWTZFSNN-SECBINFHSA-N 1 2 180.207 0.563 10 0 ACAELO CC(=O)[C@@H]([NH3+])c1cccc(=O)[nH]1 104671887 573157831 /nfs/dbraw/zinc/15/78/31/573157831.db2.gz OTUOTLACLOJTCQ-MRVPVSSYSA-N 1 2 166.180 0.376 10 0 ACAELO COc1cccnc1[C@H]([NH3+])C(C)=O 104669525 573157869 /nfs/dbraw/zinc/15/78/69/573157869.db2.gz IAQGKXDFFAIZRF-MRVPVSSYSA-N 1 2 180.207 0.679 10 0 ACAELO COC(=O)[C@@H]1C[C@@H]2C[C@@H]2C[NH2+]1 258554564 573158036 /nfs/dbraw/zinc/15/80/36/573158036.db2.gz PVOVRKPMSZFVJC-XVMARJQXSA-N 1 2 155.197 0.157 10 0 ACAELO COC(=O)[C@@H]1C[C@H]2C[C@H]2C[NH2+]1 258554562 573158222 /nfs/dbraw/zinc/15/82/22/573158222.db2.gz PVOVRKPMSZFVJC-VQVTYTSYSA-N 1 2 155.197 0.157 10 0 ACAELO C[N@@H+]1CCO[C@@H](c2nccc(N)n2)C1 85801027 573158249 /nfs/dbraw/zinc/15/82/49/573158249.db2.gz JUXLDZNQYWTIDR-SSDOTTSWSA-N 1 2 194.238 0.062 10 0 ACAELO C[N@H+]1CCO[C@@H](c2nccc(N)n2)C1 85801027 573158253 /nfs/dbraw/zinc/15/82/53/573158253.db2.gz JUXLDZNQYWTIDR-SSDOTTSWSA-N 1 2 194.238 0.062 10 0 ACAELO C[NH+](C)Cc1ncc(CO)cn1 85801923 573158412 /nfs/dbraw/zinc/15/84/12/573158412.db2.gz AQWSVUUXSBEMTK-UHFFFAOYSA-N 1 2 167.212 0.031 10 0 ACAELO Cc1nc(C[NH+](C)C)ncc1[C@@H](C)O 85801948 573158425 /nfs/dbraw/zinc/15/84/25/573158425.db2.gz FKVFFGSHFYSYHA-MRVPVSSYSA-N 1 2 195.266 0.900 10 0 ACAELO C[NH+](C)Cc1nc(N)c2c(n1)CCC2 85800980 573158446 /nfs/dbraw/zinc/15/84/46/573158446.db2.gz QZUIYJYHHDWVHB-UHFFFAOYSA-N 1 2 192.266 0.609 10 0 ACAELO CCOc1ccc([C@H](NN)[NH2+]C)cc1 259350288 573158454 /nfs/dbraw/zinc/15/84/54/573158454.db2.gz TUHDIKHKVCKZOX-JTQLQIEISA-N 1 2 195.266 0.767 10 0 ACAELO Cc1nc(C[NH+](C)C)nc(N)c1F 85801222 573158995 /nfs/dbraw/zinc/15/89/95/573158995.db2.gz IKOVMDURJDBFGO-UHFFFAOYSA-N 1 2 184.218 0.568 10 0 ACAELO C[NH+](C)[C@@H](O)c1ccccn1 259349597 573159013 /nfs/dbraw/zinc/15/90/13/573159013.db2.gz FMSXKVRUNFWHPY-QMMMGPOBSA-N 1 2 152.197 0.634 10 0 ACAELO Cc1nc([C@H]2CSCC[NH2+]2)no1 257954662 573159076 /nfs/dbraw/zinc/15/90/76/573159076.db2.gz WREZWGCXYSDQJY-ZCFIWIBFSA-N 1 2 185.252 0.756 10 0 ACAELO CNc1ccnc(C[NH+](C)C)n1 85801134 573159085 /nfs/dbraw/zinc/15/90/85/573159085.db2.gz YNLVMJJLCGJQHH-UHFFFAOYSA-N 1 2 166.228 0.580 10 0 ACAELO C[NH+](C)Cc1nc2cc(N)ccn2n1 258560258 573159227 /nfs/dbraw/zinc/15/92/27/573159227.db2.gz PDKGJHYQHARBPC-UHFFFAOYSA-N 1 2 191.238 0.373 10 0 ACAELO C[NH+](C)[C@H](O)c1ccccn1 259349593 573159256 /nfs/dbraw/zinc/15/92/56/573159256.db2.gz FMSXKVRUNFWHPY-MRVPVSSYSA-N 1 2 152.197 0.634 10 0 ACAELO 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573471530 /nfs/dbraw/zinc/47/15/30/573471530.db2.gz NPGRSMPBRQPNKO-YUMQZZPRSA-N 1 2 195.266 0.593 10 0 ACAELO Cc1c([C@H]2CCCC[NH2+]2)[nH]n(C)c1=O 107285165 573471547 /nfs/dbraw/zinc/47/15/47/573471547.db2.gz HTHJBKPFMLQMGM-MRVPVSSYSA-N 1 2 195.266 0.836 10 0 ACAELO COC[C@@H](O)c1c[nH+]cn1C 86521218 573471654 /nfs/dbraw/zinc/47/16/54/573471654.db2.gz CRMLQPSIEPSIKC-SSDOTTSWSA-N 1 2 156.185 0.100 10 0 ACAELO CC1C(=O)N(C)N=C1C[C@H](C)[NH3+] 107284725 573471662 /nfs/dbraw/zinc/47/16/62/573471662.db2.gz XEPOSCLFRZGOCO-YFKPBYRVSA-N 1 2 169.228 0.324 10 0 ACAELO [NH3+]Cc1nnc(NCC(F)F)o1 236251346 573476482 /nfs/dbraw/zinc/47/64/82/573476482.db2.gz QYAKXUFLCVXBAE-UHFFFAOYSA-N 1 2 178.142 0.205 10 0 ACAELO NC1=[NH+]O[C@H]2CCC[C@H]12 259469411 573477682 /nfs/dbraw/zinc/47/76/82/573477682.db2.gz NPIPFDRLXOHWEC-WHFBIAKZSA-N 1 2 126.159 0.458 10 0 ACAELO Cc1c([C@H]2CCCC[NH2+]2)[nH]n(C)c1=O 107284792 573475949 /nfs/dbraw/zinc/47/59/49/573475949.db2.gz NPGRSMPBRQPNKO-HTQZYQBOSA-N 1 2 195.266 0.593 10 0 ACAELO Cc1c([C@H]2CCCC[NH2+]2)[nH]n(C)c1=O 107284795 573476016 /nfs/dbraw/zinc/47/60/16/573476016.db2.gz NPGRSMPBRQPNKO-JGVFFNPUSA-N 1 2 195.266 0.593 10 0 ACAELO COc1ncncc1[C@@H]1COCC[NH2+]1 75087009 573476105 /nfs/dbraw/zinc/47/61/05/573476105.db2.gz APABQWUFOBUFHW-QMMMGPOBSA-N 1 2 195.222 0.146 10 0 ACAELO Cc1c([C@@H]2CCCC[NH2+]2)[nH]n(C)c1=O 107285164 573476139 /nfs/dbraw/zinc/47/61/39/573476139.db2.gz HTHJBKPFMLQMGM-QMMMGPOBSA-N 1 2 195.266 0.836 10 0 ACAELO Cc1ccc(C(N)[NH3+])o1 259100694 573476911 /nfs/dbraw/zinc/47/69/11/573476911.db2.gz AXCLNIBJJSYTRA-UHFFFAOYSA-N 1 2 126.159 0.504 10 0 ACAELO CSC1=NC(C)(C)C(=[NH2+])N1 238414185 573480143 /nfs/dbraw/zinc/48/01/43/573480143.db2.gz KDJISSAVAXNBDG-UHFFFAOYSA-N 1 2 157.242 0.855 10 0 ACAELO OC[C@H]1Cc2ccc[nH+]c2C1 142343948 573477999 /nfs/dbraw/zinc/47/79/99/573477999.db2.gz VHWKBHPXOAVCLW-ZETCQYMHSA-N 1 2 149.193 0.789 10 0 ACAELO CC(=O)Cc1cc(N)nc(C)[nH+]1 107286684 573478112 /nfs/dbraw/zinc/47/81/12/573478112.db2.gz BSQJSSFAMRPNCS-UHFFFAOYSA-N 1 2 165.196 0.499 10 0 ACAELO COC(=O)C[C@H]([NH3+])c1ncco1 259466888 573478656 /nfs/dbraw/zinc/47/86/56/573478656.db2.gz AVFUDYHVQBIBIQ-YFKPBYRVSA-N 1 2 170.168 0.238 10 0 ACAELO C[C@@H]1CC(=O)[C@@H](C)[N@@H+]1C 238413860 573478665 /nfs/dbraw/zinc/47/86/65/573478665.db2.gz LQVMDZVXCQKFIX-PHDIDXHHSA-N 1 2 127.187 0.668 10 0 ACAELO C[C@@H]1CC(=O)[C@@H](C)[N@H+]1C 238413860 573478667 /nfs/dbraw/zinc/47/86/67/573478667.db2.gz LQVMDZVXCQKFIX-PHDIDXHHSA-N 1 2 127.187 0.668 10 0 ACAELO COc1cccnc1[C@H]1COCC[NH2+]1 75086914 573478738 /nfs/dbraw/zinc/47/87/38/573478738.db2.gz HKPSOXBBHLZVAV-MRVPVSSYSA-N 1 2 194.234 0.751 10 0 ACAELO NC1=[NH+]O[C@@H]2CCC[C@H]12 259469405 573480530 /nfs/dbraw/zinc/48/05/30/573480530.db2.gz NPIPFDRLXOHWEC-CRCLSJGQSA-N 1 2 126.159 0.458 10 0 ACAELO NC1=[NH+]O[C@H]2CCC[C@@H]12 259469408 573480154 /nfs/dbraw/zinc/48/01/54/573480154.db2.gz NPIPFDRLXOHWEC-UHNVWZDZSA-N 1 2 126.159 0.458 10 0 ACAELO OCC1([NH2+]Cc2ncccn2)CC1 126367207 573482338 /nfs/dbraw/zinc/48/23/38/573482338.db2.gz YUUGTAXDKSHMTK-UHFFFAOYSA-N 1 2 179.223 0.091 10 0 ACAELO C[C@H]1CCC[C@@]1([NH3+])c1nn[nH]n1 83396438 573482172 /nfs/dbraw/zinc/48/21/72/573482172.db2.gz ZVOJTBMILRHYII-FSPLSTOPSA-N 1 2 167.216 0.174 10 0 ACAELO O=C([O-])c1c[nH]c(C[C@H]2CC[NH2+]C2)[nH+]1 257818976 573482455 /nfs/dbraw/zinc/48/24/55/573482455.db2.gz FHJSIIKUALFUGW-ZCFIWIBFSA-N 1 2 195.222 0.260 10 0 ACAELO CCOC(=O)C[C@H]([NH3+])c1ncco1 259471189 573482520 /nfs/dbraw/zinc/48/25/20/573482520.db2.gz BOXWVXIJFIWQPV-LURJTMIESA-N 1 2 184.195 0.628 10 0 ACAELO CC[NH+]1CC(n2cc(C(C)=O)cn2)C1 257818942 573482527 /nfs/dbraw/zinc/48/25/27/573482527.db2.gz FGROSAOBYCBXFF-UHFFFAOYSA-N 1 2 193.250 0.962 10 0 ACAELO C[N@H+](CC(=O)[O-])[C@H]1C[NH+]2CCC1CC2 83403493 573482933 /nfs/dbraw/zinc/48/29/33/573482933.db2.gz BMHDRSAMTNEBNM-VIFPVBQESA-N 1 2 198.266 0.097 10 0 ACAELO C[N@@H+](CC(=O)[O-])[C@H]1C[NH+]2CCC1CC2 83403493 573482942 /nfs/dbraw/zinc/48/29/42/573482942.db2.gz BMHDRSAMTNEBNM-VIFPVBQESA-N 1 2 198.266 0.097 10 0 ACAELO C[N@H+](CC(=O)[O-])[C@@H]1C[NH+]2CCC1CC2 83403491 573483029 /nfs/dbraw/zinc/48/30/29/573483029.db2.gz BMHDRSAMTNEBNM-SECBINFHSA-N 1 2 198.266 0.097 10 0 ACAELO C[N@@H+](CC(=O)[O-])[C@@H]1C[NH+]2CCC1CC2 83403491 573483036 /nfs/dbraw/zinc/48/30/36/573483036.db2.gz BMHDRSAMTNEBNM-SECBINFHSA-N 1 2 198.266 0.097 10 0 ACAELO COC[C@H](C)CN1C(=O)C[NH2+][C@H]1C 145410485 573483086 /nfs/dbraw/zinc/48/30/86/573483086.db2.gz RIQVAKKKGNORPG-HTQZYQBOSA-N 1 2 186.255 0.047 10 0 ACAELO COC(=[NH2+])c1cnn(C)c1C 86552758 573484542 /nfs/dbraw/zinc/48/45/42/573484542.db2.gz VEBMUCWSFVXKFX-UHFFFAOYSA-N 1 2 153.185 0.700 10 0 ACAELO OCCc1[nH+]cc2n1CCC[C@@H]2O 258497499 573486750 /nfs/dbraw/zinc/48/67/50/573486750.db2.gz YXCNBCVTTVWEMP-QMMMGPOBSA-N 1 2 182.223 0.245 10 0 ACAELO COC[C@@H](C)CN1C(=O)C[NH2+][C@H]1C 145410812 573486849 /nfs/dbraw/zinc/48/68/49/573486849.db2.gz RIQVAKKKGNORPG-JGVFFNPUSA-N 1 2 186.255 0.047 10 0 ACAELO COC(=O)c1cn2cc[nH+]c2cc1N 238416096 573486854 /nfs/dbraw/zinc/48/68/54/573486854.db2.gz BYHHZQGKNLWGFJ-UHFFFAOYSA-N 1 2 191.190 0.703 10 0 ACAELO C[C@@H]1O[C@@H]([NH+](C)C)[C@@H](C)C1=O 238416793 573486906 /nfs/dbraw/zinc/48/69/06/573486906.db2.gz HSGGTZLFFAZJNO-VMHSAVOQSA-N 1 2 157.213 0.498 10 0 ACAELO COC(=O)c1nccc2[nH+]ccn12 259469872 573487388 /nfs/dbraw/zinc/48/73/88/573487388.db2.gz BHQYUDWIHMLDAE-UHFFFAOYSA-N 1 2 177.163 0.516 10 0 ACAELO CN(C)c1cc[nH+]nc1 197367911 573488243 /nfs/dbraw/zinc/48/82/43/573488243.db2.gz YJGCGGXAGGUKRQ-UHFFFAOYSA-N 1 2 123.159 0.543 10 0 ACAELO CN(C)c1onc2c1C[NH2+]C2 107300801 573488341 /nfs/dbraw/zinc/48/83/41/573488341.db2.gz CYXJPEQGXHPPDM-UHFFFAOYSA-N 1 2 153.185 0.344 10 0 ACAELO C[NH2+][C@H](C)c1nc(O)c(C)c(=O)[nH]1 257820100 573488663 /nfs/dbraw/zinc/48/86/63/573488663.db2.gz FLHSDZWOVLLBMC-RXMQYKEDSA-N 1 2 183.211 0.477 10 0 ACAELO Cc1nc([C@@H](C)[NH2+]CC(C)(C)O)no1 308593407 573488845 /nfs/dbraw/zinc/48/88/45/573488845.db2.gz WYNUBEMOSORFDD-ZCFIWIBFSA-N 1 2 199.254 0.800 10 0 ACAELO CNc1onc2c1C[N@H+](C)CC2 107299969 573488940 /nfs/dbraw/zinc/48/89/40/573488940.db2.gz XMKQYQFHTGBFKG-UHFFFAOYSA-N 1 2 167.212 0.704 10 0 ACAELO CNc1onc2c1C[N@@H+](C)CC2 107299969 573488947 /nfs/dbraw/zinc/48/89/47/573488947.db2.gz XMKQYQFHTGBFKG-UHFFFAOYSA-N 1 2 167.212 0.704 10 0 ACAELO CNc1onc2c1CC[N@H+](C)C2 107299626 573489175 /nfs/dbraw/zinc/48/91/75/573489175.db2.gz YASACVFHOQYDCU-UHFFFAOYSA-N 1 2 167.212 0.704 10 0 ACAELO CNc1onc2c1CC[N@@H+](C)C2 107299626 573489177 /nfs/dbraw/zinc/48/91/77/573489177.db2.gz YASACVFHOQYDCU-UHFFFAOYSA-N 1 2 167.212 0.704 10 0 ACAELO COC(=O)[C@H]1C[N@H+](C)Cc2cnoc21 259612258 573489216 /nfs/dbraw/zinc/48/92/16/573489216.db2.gz DZGITEOQQOSKOV-ZETCQYMHSA-N 1 2 196.206 0.377 10 0 ACAELO COC(=O)[C@H]1C[N@@H+](C)Cc2cnoc21 259612258 573489221 /nfs/dbraw/zinc/48/92/21/573489221.db2.gz DZGITEOQQOSKOV-ZETCQYMHSA-N 1 2 196.206 0.377 10 0 ACAELO CC(C)(C)n1[nH]cc(C[NH3+])c1=O 258424012 573489322 /nfs/dbraw/zinc/48/93/22/573489322.db2.gz CFOHRCJNYGMATP-UHFFFAOYSA-N 1 2 169.228 0.390 10 0 ACAELO C[NH2+][C@@H](C)c1nc(O)c(C)c(=O)[nH]1 257820102 573489786 /nfs/dbraw/zinc/48/97/86/573489786.db2.gz FLHSDZWOVLLBMC-YFKPBYRVSA-N 1 2 183.211 0.477 10 0 ACAELO COCCc1cn2c([nH+]1)C[C@H](O)CC2 258402892 573490162 /nfs/dbraw/zinc/49/01/62/573490162.db2.gz NSCVOHMRZQHYTE-SECBINFHSA-N 1 2 196.250 0.379 10 0 ACAELO COC(=O)[C@@H]1C[N@H+](C)Cc2cnoc21 259612257 573490410 /nfs/dbraw/zinc/49/04/10/573490410.db2.gz DZGITEOQQOSKOV-SSDOTTSWSA-N 1 2 196.206 0.377 10 0 ACAELO COC(=O)[C@@H]1C[N@@H+](C)Cc2cnoc21 259612257 573490427 /nfs/dbraw/zinc/49/04/27/573490427.db2.gz DZGITEOQQOSKOV-SSDOTTSWSA-N 1 2 196.206 0.377 10 0 ACAELO C[N@@H+]1CCc2c(C=O)n[nH]c2C1 107300595 573492005 /nfs/dbraw/zinc/49/20/05/573492005.db2.gz NWNMGQURCMNSGJ-UHFFFAOYSA-N 1 2 165.196 0.210 10 0 ACAELO C[N@H+]1CCc2c(C=O)n[nH]c2C1 107300595 573492011 /nfs/dbraw/zinc/49/20/11/573492011.db2.gz NWNMGQURCMNSGJ-UHFFFAOYSA-N 1 2 165.196 0.210 10 0 ACAELO c1n[nH]c(C[NH2+][C@H]2CCCOCC2)n1 83425430 573492922 /nfs/dbraw/zinc/49/29/22/573492922.db2.gz RWPPWYXIQMHTQR-QMMMGPOBSA-N 1 2 196.254 0.463 10 0 ACAELO C[N@@H+]1CCc2onc(C=O)c2C1 107300760 573492693 /nfs/dbraw/zinc/49/26/93/573492693.db2.gz VQMQSJHOFOLEQX-UHFFFAOYSA-N 1 2 166.180 0.475 10 0 ACAELO C[N@H+]1CCc2onc(C=O)c2C1 107300760 573492694 /nfs/dbraw/zinc/49/26/94/573492694.db2.gz VQMQSJHOFOLEQX-UHFFFAOYSA-N 1 2 166.180 0.475 10 0 ACAELO CO[C@@H](C)[C@H](O)c1ccc[nH+]c1N 86575142 573492897 /nfs/dbraw/zinc/49/28/97/573492897.db2.gz GCULYPYZCAMNLJ-XPUUQOCRSA-N 1 2 182.223 0.732 10 0 ACAELO Nc1ccc([NH3+])c2c1NCC2 211843676 573493282 /nfs/dbraw/zinc/49/32/82/573493282.db2.gz CXOUUSODAZDKMC-UHFFFAOYSA-N 1 2 149.197 0.819 10 0 ACAELO CO[C@H](C)[C@@H](O)c1ccc[nH+]c1N 86575145 573493356 /nfs/dbraw/zinc/49/33/56/573493356.db2.gz GCULYPYZCAMNLJ-HTRCEHHLSA-N 1 2 182.223 0.732 10 0 ACAELO CO[C@H](C)[C@H](O)c1ccc[nH+]c1N 86575143 573493386 /nfs/dbraw/zinc/49/33/86/573493386.db2.gz GCULYPYZCAMNLJ-SVRRBLITSA-N 1 2 182.223 0.732 10 0 ACAELO COC(=O)[C@H](CO)[NH2+]C1CCCC1 130239483 573496245 /nfs/dbraw/zinc/49/62/45/573496245.db2.gz DZKGRGDXAWHBRO-QMMMGPOBSA-N 1 2 187.239 0.053 10 0 ACAELO C[C@@H]1OCC[C@H]1CN1C(=O)C[NH2+][C@@H]1C 235610121 573496695 /nfs/dbraw/zinc/49/66/95/573496695.db2.gz RZDQGLLCERBGLB-CIUDSAMLSA-N 1 2 198.266 0.189 10 0 ACAELO COC(=O)[C@@H](CO)[NH2+]C1CCCC1 130239271 573496787 /nfs/dbraw/zinc/49/67/87/573496787.db2.gz DZKGRGDXAWHBRO-MRVPVSSYSA-N 1 2 187.239 0.053 10 0 ACAELO CCCc1cc(N)[nH+]nc1N 258698879 573497259 /nfs/dbraw/zinc/49/72/59/573497259.db2.gz XRBIXNNXHUPKII-UHFFFAOYSA-N 1 2 152.201 0.594 10 0 ACAELO COc1cc(C)cc(C)c1[C@H]([NH3+])NN 259477624 573497752 /nfs/dbraw/zinc/49/77/52/573497752.db2.gz PNLJKVVKBQNODV-SNVBAGLBSA-N 1 2 195.266 0.733 10 0 ACAELO CCOC(=O)[C@@H](CO)[NH2+][C@@H](C)CC 130244215 573498420 /nfs/dbraw/zinc/49/84/20/573498420.db2.gz TXFUASFJVIKHJO-JGVFFNPUSA-N 1 2 189.255 0.299 10 0 ACAELO C[C@@H]([NH2+]CNN)c1ccccc1 258705702 573499132 /nfs/dbraw/zinc/49/91/32/573499132.db2.gz RWPTYNXANUFMIU-MRVPVSSYSA-N 1 2 165.240 0.758 10 0 ACAELO CC(C)n1nnc2c1C[NH2+]C2 107308110 573498698 /nfs/dbraw/zinc/49/86/98/573498698.db2.gz POOIBPILERIHFG-UHFFFAOYSA-N 1 2 152.201 0.462 10 0 ACAELO COCC[NH2+]Cc1noc(C(C)C)n1 308608225 573498719 /nfs/dbraw/zinc/49/87/19/573498719.db2.gz PZVCHWSIDZBTLR-UHFFFAOYSA-N 1 2 199.254 0.929 10 0 ACAELO CC[N@@H+]1CCCC[C@@H]1ONC 258047722 573498925 /nfs/dbraw/zinc/49/89/25/573498925.db2.gz UHPFRONCGJMJKL-QMMMGPOBSA-N 1 2 158.245 0.969 10 0 ACAELO CC[N@H+]1CCCC[C@@H]1ONC 258047722 573498928 /nfs/dbraw/zinc/49/89/28/573498928.db2.gz UHPFRONCGJMJKL-QMMMGPOBSA-N 1 2 158.245 0.969 10 0 ACAELO COCCc1cc(N)c(OC)n[nH+]1 259476872 573498938 /nfs/dbraw/zinc/49/89/38/573498938.db2.gz OGWZUSDXBXZDNJ-UHFFFAOYSA-N 1 2 183.211 0.256 10 0 ACAELO C[C@H](O)C(C)(C)n1cc[nH+]c1 238418115 573499608 /nfs/dbraw/zinc/49/96/08/573499608.db2.gz KCLOBABRLJYMMK-ZETCQYMHSA-N 1 2 154.213 0.999 10 0 ACAELO CNO[C@H]1CCC[N@@H+]1C(C)C 258047571 573501683 /nfs/dbraw/zinc/50/16/83/573501683.db2.gz UEROWNKSHSVUJC-QMMMGPOBSA-N 1 2 158.245 0.968 10 0 ACAELO CNO[C@H]1CCC[N@H+]1C(C)C 258047571 573501689 /nfs/dbraw/zinc/50/16/89/573501689.db2.gz UEROWNKSHSVUJC-QMMMGPOBSA-N 1 2 158.245 0.968 10 0 ACAELO CC[C@H](C[NH2+]CC[NH+](C)C)C(=O)[O-] 258705677 573502320 /nfs/dbraw/zinc/50/23/20/573502320.db2.gz RWDKYZNMQWVPOO-MRVPVSSYSA-N 1 2 188.271 0.248 10 0 ACAELO CC[N@@H+]1CCC[C@H]1ON 258050150 573503934 /nfs/dbraw/zinc/50/39/34/573503934.db2.gz UJYCYZLOVLYVCG-ZCFIWIBFSA-N 1 2 130.191 0.319 10 0 ACAELO CC[N@H+]1CCC[C@H]1ON 258050150 573503939 /nfs/dbraw/zinc/50/39/39/573503939.db2.gz UJYCYZLOVLYVCG-ZCFIWIBFSA-N 1 2 130.191 0.319 10 0 ACAELO CO[C@H](C)c1nnc([C@H](C)[NH3+])[nH]1 86591346 573504099 /nfs/dbraw/zinc/50/40/99/573504099.db2.gz OJWRMEDHDCJJLM-CRCLSJGQSA-N 1 2 170.216 0.532 10 0 ACAELO C[C@@H]1[NH2+]C[C@@H]2CCC[N@@H+]2[C@@H]1CC(=O)[O-] 238420003 573504585 /nfs/dbraw/zinc/50/45/85/573504585.db2.gz 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140.186 0.567 10 0 ACAELO CCOc1ccc(C[NH2+]CNN)cc1 259135422 573596202 /nfs/dbraw/zinc/59/62/02/573596202.db2.gz QZHQRUVLUPSWNQ-UHFFFAOYSA-N 1 2 195.266 0.596 10 0 ACAELO Nc1[nH+]cccc1[C@@H](O)[C@@H]1CCCO1 83711595 573596293 /nfs/dbraw/zinc/59/62/93/573596293.db2.gz GZZFQLKMJOJLDT-DTWKUNHWSA-N 1 2 194.234 0.876 10 0 ACAELO CCO[C@H]1C[C@H]1[NH2+]Cc1ccn[nH]1 308405392 573596474 /nfs/dbraw/zinc/59/64/74/573596474.db2.gz JJOIOAXGDYOXTP-BDAKNGLRSA-N 1 2 181.239 0.677 10 0 ACAELO CC(C)Cn1ncnc1C[NH+](C)C 393540249 573596696 /nfs/dbraw/zinc/59/66/96/573596696.db2.gz WLIFBGFZXSEPNX-UHFFFAOYSA-N 1 2 182.271 0.996 10 0 ACAELO Nc1[nH+]cccc1[C@H](O)[C@@H]1CCCO1 83711592 573599851 /nfs/dbraw/zinc/59/98/51/573599851.db2.gz GZZFQLKMJOJLDT-IUCAKERBSA-N 1 2 194.234 0.876 10 0 ACAELO [NH3+][C@@H](C(=O)[O-])[C@@H]([NH3+])c1cccs1 259139316 573599935 /nfs/dbraw/zinc/59/99/35/573599935.db2.gz BBRHDDKOKNIVLH-NTSWFWBYSA-N 1 2 186.236 0.160 10 0 ACAELO Cn1cc[nH+]c1CC(=O)[C@H]1CCOC1 86751078 573600166 /nfs/dbraw/zinc/60/01/66/573600166.db2.gz MYOPYNFLMHGXOU-QMMMGPOBSA-N 1 2 194.234 0.568 10 0 ACAELO CC[C@@H]([NH3+])c1cc(=O)[nH]o1 75528567 573600216 /nfs/dbraw/zinc/60/02/16/573600216.db2.gz JUYHQRKUPXXAAI-SCSAIBSYSA-N 1 2 142.158 0.790 10 0 ACAELO [NH3+][C@H](c1cccs1)[C@@H]([NH3+])C(=O)[O-] 259139318 573600780 /nfs/dbraw/zinc/60/07/80/573600780.db2.gz BBRHDDKOKNIVLH-PHDIDXHHSA-N 1 2 186.236 0.160 10 0 ACAELO Nc1nc(Nc2cncnc2)cc[nH+]1 236386567 573600946 /nfs/dbraw/zinc/60/09/46/573600946.db2.gz GRLXLMHMZYEFDI-UHFFFAOYSA-N 1 2 188.194 0.592 10 0 ACAELO NN[C@@H]([NH3+])c1ccccc1F 259139198 573601376 /nfs/dbraw/zinc/60/13/76/573601376.db2.gz BAPKGKDGRKKJBD-SSDOTTSWSA-N 1 2 155.176 0.246 10 0 ACAELO [NH3+][C@H](C(=O)[O-])[C@H]([NH3+])c1cccs1 259139321 573601421 /nfs/dbraw/zinc/60/14/21/573601421.db2.gz BBRHDDKOKNIVLH-RITPCOANSA-N 1 2 186.236 0.160 10 0 ACAELO Cn1cc[nH+]c1Cc1ccc(N)[nH+]c1 86749003 573601489 /nfs/dbraw/zinc/60/14/89/573601489.db2.gz LZIAYGZBRSDDRP-UHFFFAOYSA-N 1 2 188.234 0.988 10 0 ACAELO Cn1cc[nH+]c1Cc1ccc(N)nc1 86749003 573601491 /nfs/dbraw/zinc/60/14/91/573601491.db2.gz LZIAYGZBRSDDRP-UHFFFAOYSA-N 1 2 188.234 0.988 10 0 ACAELO C[NH2+][C@@H](NN)c1cccc(C)c1 259137320 573601591 /nfs/dbraw/zinc/60/15/91/573601591.db2.gz HFZIZRRJDCPKAX-VIFPVBQESA-N 1 2 165.240 0.676 10 0 ACAELO C[C@@H]1[C@H](CC(=O)[O-])[NH2+]C[C@@H]2CCC[N@@H+]21 238457370 573601625 /nfs/dbraw/zinc/60/16/25/573601625.db2.gz ZHTKMAQIYUZPLK-VGMNWLOBSA-N 1 2 198.266 0.286 10 0 ACAELO C[C@@H]1[C@H](CC(=O)[O-])[NH2+]C[C@@H]2CCC[N@H+]21 238457370 573601629 /nfs/dbraw/zinc/60/16/29/573601629.db2.gz ZHTKMAQIYUZPLK-VGMNWLOBSA-N 1 2 198.266 0.286 10 0 ACAELO Cn1cc[nH+]c1CC(=O)[C@@H]1CCOC1 86751076 573601671 /nfs/dbraw/zinc/60/16/71/573601671.db2.gz MYOPYNFLMHGXOU-MRVPVSSYSA-N 1 2 194.234 0.568 10 0 ACAELO Cc1cc(NN)[nH+]c([C@H]2CCCO2)n1 83714699 573602726 /nfs/dbraw/zinc/60/27/26/573602726.db2.gz PRTJLHBIHHCATP-SSDOTTSWSA-N 1 2 194.238 0.922 10 0 ACAELO Cc1nc2cc([C@H]([NH3+])NN)ccc2o1 259527599 573602909 /nfs/dbraw/zinc/60/29/09/573602909.db2.gz SPURLDUHGIZXEI-SECBINFHSA-N 1 2 192.222 0.557 10 0 ACAELO NN[C@@H]([NH3+])c1ccc(F)cc1F 259123753 573603303 /nfs/dbraw/zinc/60/33/03/573603303.db2.gz AOJJSUNBGZNPPC-SSDOTTSWSA-N 1 2 173.166 0.385 10 0 ACAELO COC(=[NH2+])[C@H]1CCCO1 83714304 573603320 /nfs/dbraw/zinc/60/33/20/573603320.db2.gz NRJLFJBUEYITSZ-RXMQYKEDSA-N 1 2 129.159 0.789 10 0 ACAELO BrNCCc1c[nH]c[nH+]1 224385503 573603355 /nfs/dbraw/zinc/60/33/55/573603355.db2.gz HIKOXHZUKBRBRM-UHFFFAOYSA-N 1 2 190.044 0.852 10 0 ACAELO CNC(=O)C[NH2+][C@H](C)c1ccon1 393541275 573603419 /nfs/dbraw/zinc/60/34/19/573603419.db2.gz ZQYXLOWIZQNSOB-ZCFIWIBFSA-N 1 2 183.211 0.071 10 0 ACAELO C[NH2+][C@H](NN)c1ccc(OC)c(C)c1 259139972 573603806 /nfs/dbraw/zinc/60/38/06/573603806.db2.gz HLQMBGAJZITDPK-SNVBAGLBSA-N 1 2 195.266 0.685 10 0 ACAELO C[C@@H]1C(=O)C(C)(C)O[C@@H]1[NH+](C)C 238446229 573603979 /nfs/dbraw/zinc/60/39/79/573603979.db2.gz QIGWDWQCQKONQQ-SVRRBLITSA-N 1 2 171.240 0.888 10 0 ACAELO CCCS(=O)(=O)[C@H]1CCCC[NH2+]1 259140700 573604064 /nfs/dbraw/zinc/60/40/64/573604064.db2.gz DRWTVSPNLCWLRL-QMMMGPOBSA-N 1 2 191.296 0.911 10 0 ACAELO O=c1c2c([nH]n1C1CCC1)CC[NH2+]C2 257838001 573604107 /nfs/dbraw/zinc/60/41/07/573604107.db2.gz LGQWCKPCYDNUQM-UHFFFAOYSA-N 1 2 193.250 0.959 10 0 ACAELO C[C@@H]([NH2+]Cc1ncon1)[C@@H]1CCCO1 308647515 573604133 /nfs/dbraw/zinc/60/41/33/573604133.db2.gz ICOWDLIVFFZBSZ-SFYZADRCSA-N 1 2 197.238 0.727 10 0 ACAELO COC(=[NH2+])[C@@H]1CCCO1 83714302 573604382 /nfs/dbraw/zinc/60/43/82/573604382.db2.gz NRJLFJBUEYITSZ-YFKPBYRVSA-N 1 2 129.159 0.789 10 0 ACAELO CCCS(=O)(=O)[C@@H]1CCCC[NH2+]1 259140698 573604482 /nfs/dbraw/zinc/60/44/82/573604482.db2.gz DRWTVSPNLCWLRL-MRVPVSSYSA-N 1 2 191.296 0.911 10 0 ACAELO C[C@@H]([NH2+]Cc1ncon1)[C@H]1CCCO1 308647513 573604487 /nfs/dbraw/zinc/60/44/87/573604487.db2.gz ICOWDLIVFFZBSZ-HTQZYQBOSA-N 1 2 197.238 0.727 10 0 ACAELO Cc1cc([C@H](C)[NH2+][C@@H](C)C(N)=O)no1 308649121 573604539 /nfs/dbraw/zinc/60/45/39/573604539.db2.gz JIEXJRAWDQOXMI-BQBZGAKWSA-N 1 2 197.238 0.507 10 0 ACAELO C[NH2+]Cc1noc([C@@H]2CCO[C@H]2C)n1 86761031 573604649 /nfs/dbraw/zinc/60/46/49/573604649.db2.gz SDOQSSWIGYXVSU-NKWVEPMBSA-N 1 2 197.238 0.681 10 0 ACAELO Cc1cc(NN)[nH+]c([C@@H]2CCCO2)n1 83714698 573605087 /nfs/dbraw/zinc/60/50/87/573605087.db2.gz PRTJLHBIHHCATP-ZETCQYMHSA-N 1 2 194.238 0.922 10 0 ACAELO C[C@@H](CC(=O)[O-])[NH2+][C@@H](C)C[NH+](C)C 130575586 573605182 /nfs/dbraw/zinc/60/51/82/573605182.db2.gz PJTYQRRDCLXFQS-YUMQZZPRSA-N 1 2 188.271 0.389 10 0 ACAELO Cc1cc([C@H](C)[NH2+][C@H](C)C(N)=O)no1 308649122 573605278 /nfs/dbraw/zinc/60/52/78/573605278.db2.gz JIEXJRAWDQOXMI-NKWVEPMBSA-N 1 2 197.238 0.507 10 0 ACAELO Cc1nc2cc([C@@H]([NH3+])NN)ccc2o1 259527601 573605461 /nfs/dbraw/zinc/60/54/61/573605461.db2.gz SPURLDUHGIZXEI-VIFPVBQESA-N 1 2 192.222 0.557 10 0 ACAELO C[C@@H](C[NH+](C)C)[NH2+][C@H](C)CC(=O)[O-] 130575793 573605696 /nfs/dbraw/zinc/60/56/96/573605696.db2.gz PJTYQRRDCLXFQS-SFYZADRCSA-N 1 2 188.271 0.389 10 0 ACAELO C[C@H](CC(=O)[O-])[NH2+][C@H](C)C[NH+](C)C 130576210 573605780 /nfs/dbraw/zinc/60/57/80/573605780.db2.gz PJTYQRRDCLXFQS-HTQZYQBOSA-N 1 2 188.271 0.389 10 0 ACAELO C[NH2+][C@@H](NN)c1ccc(OC)c(C)c1 259139970 573605928 /nfs/dbraw/zinc/60/59/28/573605928.db2.gz HLQMBGAJZITDPK-JTQLQIEISA-N 1 2 195.266 0.685 10 0 ACAELO CNC(=O)C[NH2+][C@@H](C)c1ccon1 393541273 573606098 /nfs/dbraw/zinc/60/60/98/573606098.db2.gz ZQYXLOWIZQNSOB-LURJTMIESA-N 1 2 183.211 0.071 10 0 ACAELO [NH3+]CC(=O)NC(=O)C[C@@H]1C=CCCC1 147219900 573606122 /nfs/dbraw/zinc/60/61/22/573606122.db2.gz VHMMMWQOFNHXOS-MRVPVSSYSA-N 1 2 196.250 0.334 10 0 ACAELO CN1CCC(=O)[C@@H]1Cc1c[nH+]c[nH]1 82397144 573606422 /nfs/dbraw/zinc/60/64/22/573606422.db2.gz STWCXUQNPPZZSW-QMMMGPOBSA-N 1 2 179.223 0.225 10 0 ACAELO CN1CCC(=O)[C@@H]1Cc1c[nH]c[nH+]1 82397144 573606427 /nfs/dbraw/zinc/60/64/27/573606427.db2.gz STWCXUQNPPZZSW-QMMMGPOBSA-N 1 2 179.223 0.225 10 0 ACAELO NN[C@@H]([NH3+])c1ccc2c(c1)CCC2 259125404 573608612 /nfs/dbraw/zinc/60/86/12/573608612.db2.gz APSCZBASAHDNTH-SNVBAGLBSA-N 1 2 177.251 0.596 10 0 ACAELO C[N@@H+]1CC(=O)[C@H]2CCC[C@@H]21 107454806 573607592 /nfs/dbraw/zinc/60/75/92/573607592.db2.gz MSPUHFVVHCSUDW-BQBZGAKWSA-N 1 2 139.198 0.670 10 0 ACAELO C[N@H+]1CC(=O)[C@H]2CCC[C@@H]21 107454806 573607598 /nfs/dbraw/zinc/60/75/98/573607598.db2.gz MSPUHFVVHCSUDW-BQBZGAKWSA-N 1 2 139.198 0.670 10 0 ACAELO C[C@H]1OCC[C@H]1C(=O)Cc1[nH]cc[nH+]1 86756579 573608474 /nfs/dbraw/zinc/60/84/74/573608474.db2.gz KZMUFFBMJAVUIJ-HTQZYQBOSA-N 1 2 194.234 0.946 10 0 ACAELO CCCS(=O)(=O)C[NH2+]C1CC1 259131074 573608585 /nfs/dbraw/zinc/60/85/85/573608585.db2.gz CXWPZNKOAJSYHJ-UHFFFAOYSA-N 1 2 177.269 0.521 10 0 ACAELO C[C@@H]1OCC[C@@H]1C(=O)Cc1[nH]cc[nH+]1 86756585 573608738 /nfs/dbraw/zinc/60/87/38/573608738.db2.gz KZMUFFBMJAVUIJ-YUMQZZPRSA-N 1 2 194.234 0.946 10 0 ACAELO COc1nc2c(cc1N)C[N@H+](C)C2 257837105 573609361 /nfs/dbraw/zinc/60/93/61/573609361.db2.gz LIBPLXQJMUEQLZ-UHFFFAOYSA-N 1 2 179.223 0.618 10 0 ACAELO COc1nc2c(cc1N)C[N@@H+](C)C2 257837105 573609367 /nfs/dbraw/zinc/60/93/67/573609367.db2.gz LIBPLXQJMUEQLZ-UHFFFAOYSA-N 1 2 179.223 0.618 10 0 ACAELO C[C@@H](CC(=O)[O-])[NH2+][C@H](C)C[NH+](C)C 130576001 573609470 /nfs/dbraw/zinc/60/94/70/573609470.db2.gz PJTYQRRDCLXFQS-JGVFFNPUSA-N 1 2 188.271 0.389 10 0 ACAELO CCOC(=O)[C@@H](C)Nc1[nH+]ccn1C 50606399 573610714 /nfs/dbraw/zinc/61/07/14/573610714.db2.gz YZJINCNGBTWRQC-SSDOTTSWSA-N 1 2 197.238 0.784 10 0 ACAELO C[C@@H]([NH3+])c1n[nH]c(C2CCOCC2)n1 83719945 573610980 /nfs/dbraw/zinc/61/09/80/573610980.db2.gz IUYBCGFAJAWUCH-ZCFIWIBFSA-N 1 2 196.254 0.718 10 0 ACAELO CCCOC[C@H]([NH2+]C)c1ncn(C)n1 714719961 573611995 /nfs/dbraw/zinc/61/19/95/573611995.db2.gz KFBBISAVVWXWMF-QMMMGPOBSA-N 1 2 198.270 0.502 10 0 ACAELO C[N@@H+]1CC(=O)[C@@H]2CCC[C@@H]21 107454808 573612450 /nfs/dbraw/zinc/61/24/50/573612450.db2.gz MSPUHFVVHCSUDW-RQJHMYQMSA-N 1 2 139.198 0.670 10 0 ACAELO C[N@H+]1CC(=O)[C@@H]2CCC[C@@H]21 107454808 573612456 /nfs/dbraw/zinc/61/24/56/573612456.db2.gz MSPUHFVVHCSUDW-RQJHMYQMSA-N 1 2 139.198 0.670 10 0 ACAELO C[N@@H+]1CCC[C@H]([NH2+]C/C=C/C(=O)[O-])C1 258069116 573612650 /nfs/dbraw/zinc/61/26/50/573612650.db2.gz LIUVZCFLRXFVJO-MAHOQKISSA-N 1 2 198.266 0.311 10 0 ACAELO C[N@H+]1CCC[C@H]([NH2+]C/C=C/C(=O)[O-])C1 258069116 573612655 /nfs/dbraw/zinc/61/26/55/573612655.db2.gz LIUVZCFLRXFVJO-MAHOQKISSA-N 1 2 198.266 0.311 10 0 ACAELO CCCOC[C@@H]([NH2+]C)c1ncn(C)n1 714719956 573612827 /nfs/dbraw/zinc/61/28/27/573612827.db2.gz KFBBISAVVWXWMF-MRVPVSSYSA-N 1 2 198.270 0.502 10 0 ACAELO [NH3+][C@H]1[C@@H]2CCCC[N@@H+]2CC[C@H]1C(=O)[O-] 257837545 573612853 /nfs/dbraw/zinc/61/28/53/573612853.db2.gz JATBVZOGSQYUFP-HRDYMLBCSA-N 1 2 198.266 0.273 10 0 ACAELO [NH3+][C@H]1[C@@H]2CCCC[N@H+]2CC[C@H]1C(=O)[O-] 257837545 573612857 /nfs/dbraw/zinc/61/28/57/573612857.db2.gz JATBVZOGSQYUFP-HRDYMLBCSA-N 1 2 198.266 0.273 10 0 ACAELO 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OVEMBRJECAVVST-ZCFIWIBFSA-N 1 2 140.190 0.389 10 0 ACAELO C[C@@H]1C[NH+]=C(c2ccncn2)N1 238451505 573624544 /nfs/dbraw/zinc/62/45/44/573624544.db2.gz DBQDQIHQDFCDKY-ZCFIWIBFSA-N 1 2 162.196 0.215 10 0 ACAELO CCC[N@@H+]1CCOC(=O)C1 147942735 573624571 /nfs/dbraw/zinc/62/45/71/573624571.db2.gz MMPQUXMFHWBWOV-UHFFFAOYSA-N 1 2 143.186 0.255 10 0 ACAELO CCC[N@H+]1CCOC(=O)C1 147942735 573624577 /nfs/dbraw/zinc/62/45/77/573624577.db2.gz MMPQUXMFHWBWOV-UHFFFAOYSA-N 1 2 143.186 0.255 10 0 ACAELO CCOC(=O)[C@](C)([NH3+])CF 257834118 573626171 /nfs/dbraw/zinc/62/61/71/573626171.db2.gz KMZLNFLGGCPAMM-ZCFIWIBFSA-N 1 2 149.165 0.236 10 0 ACAELO Cc1[nH]ncc1[C@@H]1C[C@H](CO)CC[NH2+]1 107463711 573626243 /nfs/dbraw/zinc/62/62/43/573626243.db2.gz MBRXOYJGWNTHMP-SCZZXKLOSA-N 1 2 195.266 0.751 10 0 ACAELO CO[C@@H]1CCC[C@@H]1[NH2+]Cc1ncon1 308649823 573626549 /nfs/dbraw/zinc/62/65/49/573626549.db2.gz JLJVOMVMKHSITG-JGVFFNPUSA-N 1 2 197.238 0.727 10 0 ACAELO CO[C@H]1CCC[C@@H]1[NH2+]Cc1ncon1 308649825 573626560 /nfs/dbraw/zinc/62/65/60/573626560.db2.gz JLJVOMVMKHSITG-YUMQZZPRSA-N 1 2 197.238 0.727 10 0 ACAELO Cc1[nH]ncc1[C@@H]1CC[C@@H](CO)C[NH2+]1 107463698 573626788 /nfs/dbraw/zinc/62/67/88/573626788.db2.gz YASATYRVDRGFAO-SCZZXKLOSA-N 1 2 195.266 0.751 10 0 ACAELO CC1=CC=C[C@@H]2[NH2+][C@@H](C)CC(=O)N12 238453505 573626839 /nfs/dbraw/zinc/62/68/39/573626839.db2.gz VSTVJJWHCASRIS-IONNQARKSA-N 1 2 178.235 0.997 10 0 ACAELO NN[C@@H]([NH3+])c1ccc(Cl)cc1 259132121 573626936 /nfs/dbraw/zinc/62/69/36/573626936.db2.gz AXASICAIOULKII-SSDOTTSWSA-N 1 2 171.631 0.761 10 0 ACAELO COc1cc[nH+]cc1[C@@H](O)CCCO 308650388 573628005 /nfs/dbraw/zinc/62/80/05/573628005.db2.gz JUUUFWHJIOHXMH-VIFPVBQESA-N 1 2 197.234 0.896 10 0 ACAELO CCC([NH3+])(CC)c1n[nH]c(=O)[nH]1 86812210 573630625 /nfs/dbraw/zinc/63/06/25/573630625.db2.gz NDJIUEYOHMWRID-UHFFFAOYSA-N 1 2 170.216 0.072 10 0 ACAELO Cc1[nH]ncc1[C@@H]1C[C@@H](CO)CC[NH2+]1 107463714 573630766 /nfs/dbraw/zinc/63/07/66/573630766.db2.gz MBRXOYJGWNTHMP-WPRPVWTQSA-N 1 2 195.266 0.751 10 0 ACAELO Cc1c[nH]n2c(=O)c(C[NH3+])cnc12 259535371 573630768 /nfs/dbraw/zinc/63/07/68/573630768.db2.gz BIZVNPBGKVIZTC-UHFFFAOYSA-N 1 2 178.195 0.202 10 0 ACAELO Cc1ccc(O)c2[n+]1C[C@H](O)CS2 238459010 573630775 /nfs/dbraw/zinc/63/07/75/573630775.db2.gz VQIDFNJYNFFRLM-ZETCQYMHSA-O 1 2 198.267 0.455 10 0 ACAELO Cc1ccc(O)c2[n+]1C[C@@H](O)CS2 238459041 573630882 /nfs/dbraw/zinc/63/08/82/573630882.db2.gz VQIDFNJYNFFRLM-SSDOTTSWSA-O 1 2 198.267 0.455 10 0 ACAELO CCC([NH3+])(CC)c1ncn[nH]1 86812215 573630986 /nfs/dbraw/zinc/63/09/86/573630986.db2.gz LLPIACCGTVJFSJ-UHFFFAOYSA-N 1 2 154.217 0.779 10 0 ACAELO Cc1cnn2c(=O)cc(CC[NH3+])[nH]c12 259535385 573630989 /nfs/dbraw/zinc/63/09/89/573630989.db2.gz BJCMDACEOWFOOL-UHFFFAOYSA-N 1 2 192.222 0.245 10 0 ACAELO Cc1c[nH]n2c(=O)cc(CC[NH3+])nc12 259535385 573630994 /nfs/dbraw/zinc/63/09/94/573630994.db2.gz BJCMDACEOWFOOL-UHFFFAOYSA-N 1 2 192.222 0.245 10 0 ACAELO CCn1cc[nH+]c1[C@H]1COC[C@H]1O 687970171 573632996 /nfs/dbraw/zinc/63/29/96/573632996.db2.gz PRWYHSXDOAEGNZ-JGVFFNPUSA-N 1 2 182.223 0.378 10 0 ACAELO CCn1cc[nH+]c1[C@H]1COC[C@@H]1O 687970174 573633024 /nfs/dbraw/zinc/63/30/24/573633024.db2.gz PRWYHSXDOAEGNZ-YUMQZZPRSA-N 1 2 182.223 0.378 10 0 ACAELO COC(=O)[C@@]([NH3+])(CF)C1CCC1 257834893 573633458 /nfs/dbraw/zinc/63/34/58/573633458.db2.gz KSLDLOVCNARJHA-MRVPVSSYSA-N 1 2 175.203 0.627 10 0 ACAELO CCn1cc[nH+]c1[C@@H]1COC[C@H]1O 687970170 573633766 /nfs/dbraw/zinc/63/37/66/573633766.db2.gz PRWYHSXDOAEGNZ-HTQZYQBOSA-N 1 2 182.223 0.378 10 0 ACAELO COC(=O)[C@]([NH3+])(CF)C1CCC1 257834894 573634304 /nfs/dbraw/zinc/63/43/04/573634304.db2.gz KSLDLOVCNARJHA-QMMMGPOBSA-N 1 2 175.203 0.627 10 0 ACAELO OCCc1cn2cc(O)ccc2[nH+]1 259538409 573636853 /nfs/dbraw/zinc/63/68/53/573636853.db2.gz BOYHAFGHMXWYAS-UHFFFAOYSA-N 1 2 178.191 0.575 10 0 ACAELO [NH3+][C@@H](Cc1nccs1)c1nc[nH]n1 86827818 573636966 /nfs/dbraw/zinc/63/69/66/573636966.db2.gz WBSBFIRSAQXSOX-YFKPBYRVSA-N 1 2 195.251 0.504 10 0 ACAELO NN[C@@H]([NH3+])c1cccs1 259539203 573644432 /nfs/dbraw/zinc/64/44/32/573644432.db2.gz UACSJPFKWNVYMV-RXMQYKEDSA-N 1 2 143.215 0.169 10 0 ACAELO CCCOCC[NH+]1CC(O)C1 233232445 573639506 /nfs/dbraw/zinc/63/95/06/573639506.db2.gz FUCZOXKGQAVYIN-UHFFFAOYSA-N 1 2 159.229 0.090 10 0 ACAELO C[NH+](C)Cc1nc2ccc(N)nc2[nH]1 86830835 573639608 /nfs/dbraw/zinc/63/96/08/573639608.db2.gz RTDWROINLQVGIL-UHFFFAOYSA-N 1 2 191.238 0.553 10 0 ACAELO CCc1[nH+]c(C[C@@H]([NH3+])C(=O)[O-])[nH]c1C 258829369 573643771 /nfs/dbraw/zinc/64/37/71/573643771.db2.gz ZPGQLTUMNNBHAX-ZCFIWIBFSA-N 1 2 197.238 0.235 10 0 ACAELO CCc1[nH]c(C[C@@H]([NH3+])C(=O)[O-])[nH+]c1C 258829369 573643776 /nfs/dbraw/zinc/64/37/76/573643776.db2.gz ZPGQLTUMNNBHAX-ZCFIWIBFSA-N 1 2 197.238 0.235 10 0 ACAELO CC1=[NH+][C@H](C)[C@@H](O)CC1 238463202 573643945 /nfs/dbraw/zinc/64/39/45/573643945.db2.gz UXSYNBCRENHFJG-RQJHMYQMSA-N 1 2 127.187 0.991 10 0 ACAELO OC[C@H]1C[N@H+](C/C=C/Cl)CCO1 86841522 573643988 /nfs/dbraw/zinc/64/39/88/573643988.db2.gz VCDUMWAUOFCXMY-FHKCNRDCSA-N 1 2 191.658 0.432 10 0 ACAELO OC[C@H]1C[N@@H+](C/C=C/Cl)CCO1 86841522 573643992 /nfs/dbraw/zinc/64/39/92/573643992.db2.gz VCDUMWAUOFCXMY-FHKCNRDCSA-N 1 2 191.658 0.432 10 0 ACAELO C[NH2+][C@H](NN)c1ccc(C)cc1C 259150738 573644324 /nfs/dbraw/zinc/64/43/24/573644324.db2.gz IBMNFFADZOVGAT-SNVBAGLBSA-N 1 2 179.267 0.985 10 0 ACAELO C[C@H]1[NH+]=CN2C(=O)NCC[C@H]12 238463925 573644566 /nfs/dbraw/zinc/64/45/66/573644566.db2.gz TWDNNNQUKKKLKV-PHDIDXHHSA-N 1 2 153.185 0.201 10 0 ACAELO CC1=[NH+][C@H](C)[C@H](O)CC1 238463222 573644625 /nfs/dbraw/zinc/64/46/25/573644625.db2.gz UXSYNBCRENHFJG-RNFRBKRXSA-N 1 2 127.187 0.991 10 0 ACAELO C[C@@H]1C(=O)C(C)(C)O[C@H]1[NH+](C)C 238463665 573644749 /nfs/dbraw/zinc/64/47/49/573644749.db2.gz QIGWDWQCQKONQQ-HTRCEHHLSA-N 1 2 171.240 0.888 10 0 ACAELO COc1ccc(NC[C@@H]([NH3+])C[NH3+])cc1 258834522 573644835 /nfs/dbraw/zinc/64/48/35/573644835.db2.gz ADZPMUCRYGESIZ-QMMMGPOBSA-N 1 2 195.266 0.393 10 0 ACAELO COc1ccccc1NC[C@H]([NH3+])C[NH3+] 258833836 573645008 /nfs/dbraw/zinc/64/50/08/573645008.db2.gz AAXLTBDUKRNAKI-MRVPVSSYSA-N 1 2 195.266 0.393 10 0 ACAELO C[NH2+]C1(c2ccco2)COC1 258831950 573645026 /nfs/dbraw/zinc/64/50/26/573645026.db2.gz ZVYXPMDGBGIMGZ-UHFFFAOYSA-N 1 2 153.181 0.725 10 0 ACAELO C[NH2+][C@@H](NN)c1ccc(C)cc1C 259150735 573645040 /nfs/dbraw/zinc/64/50/40/573645040.db2.gz IBMNFFADZOVGAT-JTQLQIEISA-N 1 2 179.267 0.985 10 0 ACAELO C[NH2+]Cc1noc(C(F)(F)F)n1 107780100 573645175 /nfs/dbraw/zinc/64/51/75/573645175.db2.gz BTSAQOICJDDRDA-UHFFFAOYSA-N 1 2 181.117 0.808 10 0 ACAELO C[C@H]1[NH+]=CN2C(=O)NCC[C@@H]12 238463943 573645193 /nfs/dbraw/zinc/64/51/93/573645193.db2.gz TWDNNNQUKKKLKV-RITPCOANSA-N 1 2 153.185 0.201 10 0 ACAELO C[C@H](CC(=O)N(C)C)Nc1c[nH]c[nH+]1 308654428 573645524 /nfs/dbraw/zinc/64/55/24/573645524.db2.gz NDDUWKUUAPSBRY-SSDOTTSWSA-N 1 2 196.254 0.688 10 0 ACAELO C[C@@H]1C[C@@H]1c1noc([C@H]([NH3+])CO)n1 83805636 573645547 /nfs/dbraw/zinc/64/55/47/573645547.db2.gz VKAPNDXBCRGIGK-NGJCXOISSA-N 1 2 183.211 0.185 10 0 ACAELO NN[C@H]([NH3+])c1cccs1 259539206 573645746 /nfs/dbraw/zinc/64/57/46/573645746.db2.gz UACSJPFKWNVYMV-YFKPBYRVSA-N 1 2 143.215 0.169 10 0 ACAELO C[NH2+][C@@H](C1CCCC1)[C@@H]([NH3+])C(=O)[O-] 259539595 573645946 /nfs/dbraw/zinc/64/59/46/573645946.db2.gz VFQCQQLYSRGJEU-SFYZADRCSA-N 1 2 186.255 0.177 10 0 ACAELO OC[C@@H]1C[N@H+](C/C=C/Cl)CCO1 86841519 573646143 /nfs/dbraw/zinc/64/61/43/573646143.db2.gz VCDUMWAUOFCXMY-CMLYIYFCSA-N 1 2 191.658 0.432 10 0 ACAELO OC[C@@H]1C[N@@H+](C/C=C/Cl)CCO1 86841519 573646144 /nfs/dbraw/zinc/64/61/44/573646144.db2.gz VCDUMWAUOFCXMY-CMLYIYFCSA-N 1 2 191.658 0.432 10 0 ACAELO C[C@H]1C[C@@H]1c1noc([C@H]([NH3+])CO)n1 83805638 573646725 /nfs/dbraw/zinc/64/67/25/573646725.db2.gz VKAPNDXBCRGIGK-HCWXCVPCSA-N 1 2 183.211 0.185 10 0 ACAELO C[NH2+][C@H](C1CCCC1)[C@@H]([NH3+])C(=O)[O-] 259539593 573646266 /nfs/dbraw/zinc/64/62/66/573646266.db2.gz VFQCQQLYSRGJEU-HTQZYQBOSA-N 1 2 186.255 0.177 10 0 ACAELO Nc1ncn(-c2cc[nH+]cc2Cl)n1 86840326 573646301 /nfs/dbraw/zinc/64/63/01/573646301.db2.gz GPHRFVATHHZEIB-UHFFFAOYSA-N 1 2 195.613 0.898 10 0 ACAELO COC(=O)C[N@@H+](C)CCc1ccc[nH]1 258830277 573646367 /nfs/dbraw/zinc/64/63/67/573646367.db2.gz BEPAEGGPCQWGFN-UHFFFAOYSA-N 1 2 196.250 0.662 10 0 ACAELO C[C@H]1C[C@H]1c1noc([C@H]([NH3+])CO)n1 83805650 573646595 /nfs/dbraw/zinc/64/65/95/573646595.db2.gz VKAPNDXBCRGIGK-KVQBGUIXSA-N 1 2 183.211 0.185 10 0 ACAELO COC(=O)[C@H](O)c1c[nH+]ccc1OC 308654579 573646826 /nfs/dbraw/zinc/64/68/26/573646826.db2.gz MRWZKAUWJDTDHD-MRVPVSSYSA-N 1 2 197.190 0.297 10 0 ACAELO Cc1ccc(C)c(C[NH2+]CNN)c1 259151033 573648509 /nfs/dbraw/zinc/64/85/09/573648509.db2.gz SEAWYOQXSLLCEE-UHFFFAOYSA-N 1 2 179.267 0.814 10 0 ACAELO CCc1[nH+]c(C[C@H]([NH3+])C(=O)[O-])[nH]c1C 258829368 573648194 /nfs/dbraw/zinc/64/81/94/573648194.db2.gz ZPGQLTUMNNBHAX-LURJTMIESA-N 1 2 197.238 0.235 10 0 ACAELO CCc1[nH]c(C[C@H]([NH3+])C(=O)[O-])[nH+]c1C 258829368 573648200 /nfs/dbraw/zinc/64/82/00/573648200.db2.gz ZPGQLTUMNNBHAX-LURJTMIESA-N 1 2 197.238 0.235 10 0 ACAELO C[NH2+][C@@H](C1CCCC1)[C@H]([NH3+])C(=O)[O-] 259541150 573648212 /nfs/dbraw/zinc/64/82/12/573648212.db2.gz VFQCQQLYSRGJEU-YUMQZZPRSA-N 1 2 186.255 0.177 10 0 ACAELO COc1ccc(NC[C@H]([NH3+])C[NH3+])cc1 258834491 573648382 /nfs/dbraw/zinc/64/83/82/573648382.db2.gz ADZPMUCRYGESIZ-MRVPVSSYSA-N 1 2 195.266 0.393 10 0 ACAELO CNC([NH2+]C)c1ccncc1 259152573 573649639 /nfs/dbraw/zinc/64/96/39/573649639.db2.gz COVCRUPDLKMNEJ-UHFFFAOYSA-N 1 2 151.213 0.519 10 0 ACAELO C[N@H+](CCC1CCCC1)C[C@H](N)C[NH3+] 258829720 573649798 /nfs/dbraw/zinc/64/97/98/573649798.db2.gz DFPVTQCCYAVEHO-LLVKDONJSA-N 1 2 199.342 0.785 10 0 ACAELO C[N@@H+](CCC1CCCC1)C[C@H](N)C[NH3+] 258829720 573649802 /nfs/dbraw/zinc/64/98/02/573649802.db2.gz DFPVTQCCYAVEHO-LLVKDONJSA-N 1 2 199.342 0.785 10 0 ACAELO CN(c1cccc[nH+]1)[C@H](CO)CCO 258840129 573650777 /nfs/dbraw/zinc/65/07/77/573650777.db2.gz XJVICIQYOFSNGJ-VIFPVBQESA-N 1 2 196.250 0.261 10 0 ACAELO Cc1cc(C)[nH+]c(C(CO)CO)c1 238458727 573653706 /nfs/dbraw/zinc/65/37/06/573653706.db2.gz CBGRBTXBIYYKTO-UHFFFAOYSA-N 1 2 181.235 0.767 10 0 ACAELO C[C@@H]1[NH2+]CN(CCC(F)(F)F)C1=O 124819632 573654212 /nfs/dbraw/zinc/65/42/12/573654212.db2.gz JPTOVQMJSHKWQJ-YFKPBYRVSA-N 1 2 196.172 0.717 10 0 ACAELO Cc1cc(C)[nH+]c(C(O)O)c1 238458795 573654695 /nfs/dbraw/zinc/65/46/95/573654695.db2.gz LCZQRWBSNVGALZ-UHFFFAOYSA-N 1 2 153.181 0.682 10 0 ACAELO C[C@@H]1Nc2nc(N)[nH+]c(N)c2N[C@H]1C 144619499 573660386 /nfs/dbraw/zinc/66/03/86/573660386.db2.gz JSCPIPXAKRECOM-IMJSIDKUSA-N 1 2 194.242 0.255 10 0 ACAELO CC1=[NH+][C@@H](C)[C@H](O)CC1 238472398 573660049 /nfs/dbraw/zinc/66/00/49/573660049.db2.gz UXSYNBCRENHFJG-NKWVEPMBSA-N 1 2 127.187 0.991 10 0 ACAELO C[C@@H]1Nc2[nH+]c(N)nc(N)c2N[C@H]1C 144619499 573660393 /nfs/dbraw/zinc/66/03/93/573660393.db2.gz JSCPIPXAKRECOM-IMJSIDKUSA-N 1 2 194.242 0.255 10 0 ACAELO C[C@@H]1C[C@@H]([NH3+])Cn2cc(C(=O)[O-])[nH+]c21 107828013 573661007 /nfs/dbraw/zinc/66/10/07/573661007.db2.gz VOIPNEDRVABBIU-PHDIDXHHSA-N 1 2 195.222 0.416 10 0 ACAELO CC1SC(NC(N)=[NH2+])=NC1=O 238472794 573661733 /nfs/dbraw/zinc/66/17/33/573661733.db2.gz NKSRMZWHDJTFOU-UHFFFAOYSA-N 1 2 172.213 0.462 10 0 ACAELO CC1=[NH+][C@@H](C)[C@@H](O)CC1 238472378 573662078 /nfs/dbraw/zinc/66/20/78/573662078.db2.gz UXSYNBCRENHFJG-BQBZGAKWSA-N 1 2 127.187 0.991 10 0 ACAELO C[C@H]1C[C@@H]([NH3+])Cn2cc(C(=O)[O-])[nH+]c21 107828015 573662191 /nfs/dbraw/zinc/66/21/91/573662191.db2.gz VOIPNEDRVABBIU-NTSWFWBYSA-N 1 2 195.222 0.416 10 0 ACAELO CNc1cc(OC(C)C)[nH+]c(N)n1 83823853 573664435 /nfs/dbraw/zinc/66/44/35/573664435.db2.gz PZGPKLPEOLZXHD-UHFFFAOYSA-N 1 2 182.227 0.888 10 0 ACAELO CNc1cc(OC(C)C)nc(N)[nH+]1 83823853 573664441 /nfs/dbraw/zinc/66/44/41/573664441.db2.gz PZGPKLPEOLZXHD-UHFFFAOYSA-N 1 2 182.227 0.888 10 0 ACAELO NNC[NH2+]Cc1ccc(Cl)s1 259154301 573664542 /nfs/dbraw/zinc/66/45/42/573664542.db2.gz SOLNQVTUCAGIBL-UHFFFAOYSA-N 1 2 191.687 0.912 10 0 ACAELO C[C@@H]1Nc2c(nc(N)[nH+]c2N)N[C@@H]1C 144619910 573665924 /nfs/dbraw/zinc/66/59/24/573665924.db2.gz JSCPIPXAKRECOM-IUYQGCFVSA-N 1 2 194.242 0.255 10 0 ACAELO C[C@@H]1Nc2c(N)nc(N)[nH+]c2N[C@@H]1C 144619910 573665928 /nfs/dbraw/zinc/66/59/28/573665928.db2.gz JSCPIPXAKRECOM-IUYQGCFVSA-N 1 2 194.242 0.255 10 0 ACAELO CCOc1cc(NC)[nH+]c(N)n1 83823768 573666057 /nfs/dbraw/zinc/66/60/57/573666057.db2.gz JYLJSNZTXLKELV-UHFFFAOYSA-N 1 2 168.200 0.499 10 0 ACAELO CC(C)Oc1cc(N)[nH+]c(N)n1 83824472 573666093 /nfs/dbraw/zinc/66/60/93/573666093.db2.gz NKJCJOBRTDCBJH-UHFFFAOYSA-N 1 2 168.200 0.428 10 0 ACAELO CNc1nc(N)[nH+]c(N2CCCC2)n1 83823871 573666375 /nfs/dbraw/zinc/66/63/75/573666375.db2.gz NGTKRPKIMBRUOV-UHFFFAOYSA-N 1 2 194.242 0.096 10 0 ACAELO CNc1nc(N)nc(N2CCCC2)[nH+]1 83823871 573666380 /nfs/dbraw/zinc/66/63/80/573666380.db2.gz NGTKRPKIMBRUOV-UHFFFAOYSA-N 1 2 194.242 0.096 10 0 ACAELO NN[C@@H]([NH3+])c1cccc(F)c1 259546180 573666831 /nfs/dbraw/zinc/66/68/31/573666831.db2.gz UIROPSOZZBUIOW-SSDOTTSWSA-N 1 2 155.176 0.246 10 0 ACAELO NC(=O)CC[N@H+]1CCC[C@@H]1C(F)F 308411924 573673619 /nfs/dbraw/zinc/67/36/19/573673619.db2.gz OVZHURYNBVANNX-ZCFIWIBFSA-N 1 2 192.209 0.591 10 0 ACAELO COC(=O)C[N@H+](C)Cc1cc[nH]c1 258865515 573670084 /nfs/dbraw/zinc/67/00/84/573670084.db2.gz GBIZWGDYFUIQEB-UHFFFAOYSA-N 1 2 182.223 0.620 10 0 ACAELO COC(=O)C[N@@H+](C)Cc1cc[nH]c1 258865515 573670088 /nfs/dbraw/zinc/67/00/88/573670088.db2.gz GBIZWGDYFUIQEB-UHFFFAOYSA-N 1 2 182.223 0.620 10 0 ACAELO COC(=O)C[NH2+][C@H]1CCC(F)(F)C1 308412401 573673669 /nfs/dbraw/zinc/67/36/69/573673669.db2.gz PAZVZCKYZJSUMV-LURJTMIESA-N 1 2 193.193 0.937 10 0 ACAELO Nc1cc(OCC2CC2)nc(N)[nH+]1 83825689 573670720 /nfs/dbraw/zinc/67/07/20/573670720.db2.gz CMCCLHQRLNLXQM-UHFFFAOYSA-N 1 2 180.211 0.430 10 0 ACAELO CC[C@H](C(N)=O)[NH+]1CC(C(F)F)C1 308410810 573670798 /nfs/dbraw/zinc/67/07/98/573670798.db2.gz 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0.773 10 0 ACAELO Nc1ncccc1[C@H]([NH3+])c1ncc[nH]1 87340885 573886642 /nfs/dbraw/zinc/88/66/42/573886642.db2.gz RTZRIFASORCYCB-ZETCQYMHSA-N 1 2 189.222 0.435 10 0 ACAELO Cn1ccnc1[C@@H]([NH3+])c1ncc[nH]1 87340578 573886655 /nfs/dbraw/zinc/88/66/55/573886655.db2.gz MBBLKUAGKVUXLL-LURJTMIESA-N 1 2 177.211 0.191 10 0 ACAELO C[NH2+][C@@H](c1ncc[nH]1)c1nccn1C 87341301 573886666 /nfs/dbraw/zinc/88/66/66/573886666.db2.gz VERVZIVOMLKBBN-ZETCQYMHSA-N 1 2 191.238 0.452 10 0 ACAELO Cn1cc(C[C@@H](O)c2[nH]cc[nH+]2)cn1 87339920 573886885 /nfs/dbraw/zinc/88/68/85/573886885.db2.gz ZGXBQSLMTPVCAF-MRVPVSSYSA-N 1 2 192.222 0.419 10 0 ACAELO C[NH2+][C@@H](c1cncnc1)c1ncc[nH]1 87341265 573886908 /nfs/dbraw/zinc/88/69/08/573886908.db2.gz SOJPBVPXJYTCEV-QMMMGPOBSA-N 1 2 189.222 0.509 10 0 ACAELO Cc1[nH]ncc1C[NH2+]C1CC(O)C1 84442301 573887012 /nfs/dbraw/zinc/88/70/12/573887012.db2.gz HMJSYFFGTMETKT-UHFFFAOYSA-N 1 2 181.239 0.331 10 0 ACAELO O[C@@H](c1[nH]cc[nH+]1)[C@H]1CCOC1 87339715 573887057 /nfs/dbraw/zinc/88/70/57/573887057.db2.gz VISPOTDKAWPFML-NKWVEPMBSA-N 1 2 168.196 0.480 10 0 ACAELO CCOC[C@@H](O)c1[nH]cc[nH+]1 87339821 573889343 /nfs/dbraw/zinc/88/93/43/573889343.db2.gz PMLKDQLPIYWYSW-ZCFIWIBFSA-N 1 2 156.185 0.480 10 0 ACAELO Cn1nccc1[C@@H]([NH3+])c1ncc[nH]1 87340954 573887080 /nfs/dbraw/zinc/88/70/80/573887080.db2.gz ICXZMITZVCXKNC-SSDOTTSWSA-N 1 2 177.211 0.191 10 0 ACAELO Nc1[nH+]cccc1[C@H](O)c1ncc[nH]1 87339799 573887106 /nfs/dbraw/zinc/88/71/06/573887106.db2.gz KGCFNMRDPQNPRB-ZETCQYMHSA-N 1 2 190.206 0.469 10 0 ACAELO Nc1ncccc1[C@@H]([NH3+])c1ncc[nH]1 87340887 573887387 /nfs/dbraw/zinc/88/73/87/573887387.db2.gz RTZRIFASORCYCB-SSDOTTSWSA-N 1 2 189.222 0.435 10 0 ACAELO Nc1[nH+]cccc1[C@@H](O)c1ncc[nH]1 87339800 573887398 /nfs/dbraw/zinc/88/73/98/573887398.db2.gz KGCFNMRDPQNPRB-SSDOTTSWSA-N 1 2 190.206 0.469 10 0 ACAELO O[C@@H](c1[nH]cc[nH+]1)C1CCOCC1 87339885 573888194 /nfs/dbraw/zinc/88/81/94/573888194.db2.gz SECZLVFTUUDYBP-MRVPVSSYSA-N 1 2 182.223 0.870 10 0 ACAELO CCOC(=O)[C@@H](C)[NH2+]C1CC(O)C1 84443219 573887486 /nfs/dbraw/zinc/88/74/86/573887486.db2.gz KZMCRECRNNVOQN-JECWYVHBSA-N 1 2 187.239 0.051 10 0 ACAELO C[C@H]1[NH2+]CN(C2CCCC2)C1=O 84429313 573887502 /nfs/dbraw/zinc/88/75/02/573887502.db2.gz QRNCVTHKRDBILN-SSDOTTSWSA-N 1 2 168.240 0.707 10 0 ACAELO O=C1C[NH2+]CN1C1CCCCC1 84429304 573887532 /nfs/dbraw/zinc/88/75/32/573887532.db2.gz GBCLSGSRGDODHF-UHFFFAOYSA-N 1 2 168.240 0.708 10 0 ACAELO CCCCN1C(=O)C[NH2+][C@@H]1C 84427143 573888214 /nfs/dbraw/zinc/88/82/14/573888214.db2.gz SZMLOUZIXJXUJR-ZETCQYMHSA-N 1 2 156.229 0.564 10 0 ACAELO C[C@H]1[NH2+]CN(CC2CCOCC2)C1=O 125378889 573887702 /nfs/dbraw/zinc/88/77/02/573887702.db2.gz LIJISWDLWBWKFL-MRVPVSSYSA-N 1 2 198.266 0.191 10 0 ACAELO C[C@@H]1[NH2+]CN(CC2CCOCC2)C1=O 125379189 573887905 /nfs/dbraw/zinc/88/79/05/573887905.db2.gz LIJISWDLWBWKFL-QMMMGPOBSA-N 1 2 198.266 0.191 10 0 ACAELO Cn1nccc1[C@H]([NH3+])c1ncc[nH]1 87340952 573887940 /nfs/dbraw/zinc/88/79/40/573887940.db2.gz ICXZMITZVCXKNC-ZETCQYMHSA-N 1 2 177.211 0.191 10 0 ACAELO CC(C)CCN1C(=O)C[NH2+][C@H]1C 84443002 573888223 /nfs/dbraw/zinc/88/82/23/573888223.db2.gz UHSBWFCDVUUOLJ-MRVPVSSYSA-N 1 2 170.256 0.810 10 0 ACAELO CCOC[C@H](O)c1[nH]cc[nH+]1 87339819 573888408 /nfs/dbraw/zinc/88/84/08/573888408.db2.gz PMLKDQLPIYWYSW-LURJTMIESA-N 1 2 156.185 0.480 10 0 ACAELO COC[C@H](O)c1[nH]cc[nH+]1 87339632 573888422 /nfs/dbraw/zinc/88/84/22/573888422.db2.gz YQKPVAAYRBJMGP-YFKPBYRVSA-N 1 2 142.158 0.090 10 0 ACAELO CN(C)[NH2+]CC(C)(C)CO 80264473 573888508 /nfs/dbraw/zinc/88/85/08/573888508.db2.gz OSUSXPPTBWQYCP-UHFFFAOYSA-N 1 2 146.234 0.071 10 0 ACAELO CCn1ccnc1[C@H]([NH3+])c1ncc[nH]1 87340781 573888532 /nfs/dbraw/zinc/88/85/32/573888532.db2.gz PRYGTYLNEYOUIM-SSDOTTSWSA-N 1 2 191.238 0.674 10 0 ACAELO CC(C)CCN1C(=O)C[NH2+][C@@H]1C 84443003 573888535 /nfs/dbraw/zinc/88/85/35/573888535.db2.gz UHSBWFCDVUUOLJ-QMMMGPOBSA-N 1 2 170.256 0.810 10 0 ACAELO CCCCN1C(=O)C[NH2+][C@H]1C 84427142 573888582 /nfs/dbraw/zinc/88/85/82/573888582.db2.gz SZMLOUZIXJXUJR-SSDOTTSWSA-N 1 2 156.229 0.564 10 0 ACAELO C[NH2+][C@H](c1ncc[nH]1)c1nccn1C 87341303 573888748 /nfs/dbraw/zinc/88/87/48/573888748.db2.gz VERVZIVOMLKBBN-SSDOTTSWSA-N 1 2 191.238 0.452 10 0 ACAELO CC(C)CN1C(=O)C[NH2+][C@@H]1C 84427145 573888762 /nfs/dbraw/zinc/88/87/62/573888762.db2.gz VDNMFJGTTSLFAQ-ZETCQYMHSA-N 1 2 156.229 0.420 10 0 ACAELO CC[C@@H](C)N1C(=O)C[NH2+][C@H]1C 84427146 573888882 /nfs/dbraw/zinc/88/88/82/573888882.db2.gz OGKSCGOKIZGGBO-RNFRBKRXSA-N 1 2 156.229 0.563 10 0 ACAELO OC1CC([NH2+]Cc2ccn[nH]2)C1 84442592 573889083 /nfs/dbraw/zinc/88/90/83/573889083.db2.gz XDELJNDONFHONC-UHFFFAOYSA-N 1 2 167.212 0.023 10 0 ACAELO C[N@@H+]1CCn2cc(C=O)cc2C1 76594798 573891774 /nfs/dbraw/zinc/89/17/74/573891774.db2.gz BXMBHTJDCOIFRR-UHFFFAOYSA-N 1 2 164.208 0.746 10 0 ACAELO C[N@H+]1CCn2cc(C=O)cc2C1 76594798 573891779 /nfs/dbraw/zinc/89/17/79/573891779.db2.gz BXMBHTJDCOIFRR-UHFFFAOYSA-N 1 2 164.208 0.746 10 0 ACAELO CC(C)CN1C(=O)C[NH2+][C@H]1C 84427144 573891892 /nfs/dbraw/zinc/89/18/92/573891892.db2.gz VDNMFJGTTSLFAQ-SSDOTTSWSA-N 1 2 156.229 0.420 10 0 ACAELO Cc1cc(NC2CC(O)C2)nc[nH+]1 84443700 573894226 /nfs/dbraw/zinc/89/42/26/573894226.db2.gz HTMUXPPDFLYHFA-UHFFFAOYSA-N 1 2 179.223 0.720 10 0 ACAELO CCc1cc(NC2CC(O)C2)nc[nH+]1 84443909 573894370 /nfs/dbraw/zinc/89/43/70/573894370.db2.gz MPXAMUVMSGOAOK-UHFFFAOYSA-N 1 2 193.250 0.974 10 0 ACAELO OC1CC([NH2+]CC(F)F)C1 84444786 573894448 /nfs/dbraw/zinc/89/44/48/573894448.db2.gz PTJGDCYWPPSIKR-UHFFFAOYSA-N 1 2 151.156 0.364 10 0 ACAELO CCS[C@@H]1COCC[NH2+]1 259227643 573894450 /nfs/dbraw/zinc/89/44/50/573894450.db2.gz MVBPIRAJGYJGBJ-ZCFIWIBFSA-N 1 2 147.243 0.685 10 0 ACAELO CCCn1cc[nH+]c1[C@H]1COC[C@H]1O 687967005 573894478 /nfs/dbraw/zinc/89/44/78/573894478.db2.gz PPPVIJIVBOFQJL-DTWKUNHWSA-N 1 2 196.250 0.768 10 0 ACAELO CCc1ccc(OC)c([C@@H]([NH3+])NN)c1 259578272 573894591 /nfs/dbraw/zinc/89/45/91/573894591.db2.gz VZAJKEOGFXQWNM-JTQLQIEISA-N 1 2 195.266 0.678 10 0 ACAELO C[NH2+][C@H](C)c1noc(CCOC)n1 257902429 573897138 /nfs/dbraw/zinc/89/71/38/573897138.db2.gz DPZRPLYNBYEAQT-ZCFIWIBFSA-N 1 2 185.227 0.539 10 0 ACAELO C[C@@H](CO)Cn1cc[nH+]c1 80449602 573897117 /nfs/dbraw/zinc/89/71/17/573897117.db2.gz CTDVKZJJQDRPNQ-SSDOTTSWSA-N 1 2 140.186 0.512 10 0 ACAELO CC(C)=Cc1nnc([C@@H]([NH3+])CO)o1 238174647 573897226 /nfs/dbraw/zinc/89/72/26/573897226.db2.gz ITPHMARPORVPCZ-LURJTMIESA-N 1 2 183.211 0.485 10 0 ACAELO CCNC(=O)C[NH2+]Cc1cc(C)on1 44296475 573897552 /nfs/dbraw/zinc/89/75/52/573897552.db2.gz KLQDMNOQPOEIMC-UHFFFAOYSA-N 1 2 197.238 0.209 10 0 ACAELO C[C@H](CO)Cn1cc[nH+]c1 80449599 573899569 /nfs/dbraw/zinc/89/95/69/573899569.db2.gz CTDVKZJJQDRPNQ-ZETCQYMHSA-N 1 2 140.186 0.512 10 0 ACAELO CCc1c[nH+]c(CCCO)[nH]1 258991260 573899743 /nfs/dbraw/zinc/89/97/43/573899743.db2.gz BACJYDQTSVSBOJ-UHFFFAOYSA-N 1 2 154.213 0.897 10 0 ACAELO CC1=[NH+]N[C@@H](c2ccccc2)C(=O)N1 238190963 573900074 /nfs/dbraw/zinc/90/00/74/573900074.db2.gz AUUJHNCNJJCUOY-VIFPVBQESA-N 1 2 189.218 0.781 10 0 ACAELO OCC1C[NH+](Cc2nccs2)C1 87396374 573901824 /nfs/dbraw/zinc/90/18/24/573901824.db2.gz SNDWARGBVDYDHQ-UHFFFAOYSA-N 1 2 184.264 0.567 10 0 ACAELO CCC(CC)N1C(=O)C[C@H]([NH3+])C1=O 102670043 573903617 /nfs/dbraw/zinc/90/36/17/573903617.db2.gz APEOQYFZEVNDHN-ZETCQYMHSA-N 1 2 184.239 0.261 10 0 ACAELO CC1=[NH+][C@@H]2[C@@H](O)CC[C@@H]2C1 238193065 573905086 /nfs/dbraw/zinc/90/50/86/573905086.db2.gz AEANZZXWDWNPBX-CSMHCCOUSA-N 1 2 139.198 0.991 10 0 ACAELO CCc1ccc(C[C@H]([NH3+])C(=O)OC)o1 44327276 573905134 /nfs/dbraw/zinc/90/51/34/573905134.db2.gz JIAWXLIXNCZBSW-VIFPVBQESA-N 1 2 197.234 0.885 10 0 ACAELO Nc1cc(C[NH+]2CCOCC2)sn1 257903889 573905170 /nfs/dbraw/zinc/90/51/70/573905170.db2.gz LAEWDWHREOPBHI-UHFFFAOYSA-N 1 2 199.279 0.558 10 0 ACAELO O=C(OCCF)[C@@H]1CCCC[NH2+]1 222582140 573905188 /nfs/dbraw/zinc/90/51/88/573905188.db2.gz BTLNEGMTUZZPPD-ZETCQYMHSA-N 1 2 175.203 0.641 10 0 ACAELO CC1=[NH+]N[C@H](c2ccccc2)C(=O)N1 238191044 573906013 /nfs/dbraw/zinc/90/60/13/573906013.db2.gz AUUJHNCNJJCUOY-SECBINFHSA-N 1 2 189.218 0.781 10 0 ACAELO C[NH2+][C@@H](C)n1cc(O)cn1 257903810 573905527 /nfs/dbraw/zinc/90/55/27/573905527.db2.gz IBFBMTCMNHNQMS-RXMQYKEDSA-N 1 2 141.174 0.327 10 0 ACAELO Cc1csc(C[NH+]2CC(CO)C2)n1 87396373 573905670 /nfs/dbraw/zinc/90/56/70/573905670.db2.gz QOEWHDSQXLDFRK-UHFFFAOYSA-N 1 2 198.291 0.876 10 0 ACAELO N[C@@H](C[NH3+])C[NH2+]CCc1cccs1 259229038 573908289 /nfs/dbraw/zinc/90/82/89/573908289.db2.gz XYGGHBGSRXLUMI-QMMMGPOBSA-N 1 2 199.323 0.166 10 0 ACAELO CC1=N[C@]2([NH3+])CCCC[C@]2(O)C1 238194459 573907732 /nfs/dbraw/zinc/90/77/32/573907732.db2.gz MWFYCYRIJZNZEK-DTWKUNHWSA-N 1 2 168.240 0.811 10 0 ACAELO O=C([O-])c1c[nH]c(C[C@H]2CCC[NH2+]2)[nH+]1 257897004 573908118 /nfs/dbraw/zinc/90/81/18/573908118.db2.gz YDQQLXOSAQXMJG-ZCFIWIBFSA-N 1 2 195.222 0.402 10 0 ACAELO C[NH2+][C@@H](Cc1ccco1)c1cn[nH]n1 131718313 573908167 /nfs/dbraw/zinc/90/81/67/573908167.db2.gz PPYYMOZDLPFRMS-QMMMGPOBSA-N 1 2 192.222 0.901 10 0 ACAELO C[NH2+][C@@H](Cc1ccco1)c1c[nH]nn1 131718313 573908172 /nfs/dbraw/zinc/90/81/72/573908172.db2.gz PPYYMOZDLPFRMS-QMMMGPOBSA-N 1 2 192.222 0.901 10 0 ACAELO CC1=N[C@]2([NH3+])CCCC[C@@]2(O)C1 238194439 573909339 /nfs/dbraw/zinc/90/93/39/573909339.db2.gz MWFYCYRIJZNZEK-RKDXNWHRSA-N 1 2 168.240 0.811 10 0 ACAELO N[C@H](C[NH3+])C[NH2+]CCc1cccs1 259229035 573909840 /nfs/dbraw/zinc/90/98/40/573909840.db2.gz XYGGHBGSRXLUMI-MRVPVSSYSA-N 1 2 199.323 0.166 10 0 ACAELO C[NH2+][C@@H](Cc1ccoc1)c1cn[nH]n1 131717891 573909550 /nfs/dbraw/zinc/90/95/50/573909550.db2.gz NPLXOJVGSBOZOW-QMMMGPOBSA-N 1 2 192.222 0.901 10 0 ACAELO C[NH2+][C@@H](Cc1ccoc1)c1c[nH]nn1 131717891 573909557 /nfs/dbraw/zinc/90/95/57/573909557.db2.gz NPLXOJVGSBOZOW-QMMMGPOBSA-N 1 2 192.222 0.901 10 0 ACAELO CC1=Nc2c[nH+]c(N)nc2NC1 238195762 573909600 /nfs/dbraw/zinc/90/96/00/573909600.db2.gz OWYSWNNWMSXMCA-UHFFFAOYSA-N 1 2 163.184 0.577 10 0 ACAELO CN([NH3+])CCOCC1CC1 87400409 573909612 /nfs/dbraw/zinc/90/96/12/573909612.db2.gz CIJLGRCMNJKFQB-UHFFFAOYSA-N 1 2 144.218 0.219 10 0 ACAELO CC[C@@H]([NH2+]CC(F)F)C(N)=O 147575489 573912748 /nfs/dbraw/zinc/91/27/48/573912748.db2.gz KUICBAAQLNWFHH-SCSAIBSYSA-N 1 2 166.171 0.105 10 0 ACAELO CNC(=O)[C@@H](C)[NH2+]Cc1cc(C)on1 44724844 573912476 /nfs/dbraw/zinc/91/24/76/573912476.db2.gz VTTQGPULAWCRJI-SSDOTTSWSA-N 1 2 197.238 0.207 10 0 ACAELO CC[C@@H](F)[C@H]([NH3+])C(=O)OC 258455175 573916079 /nfs/dbraw/zinc/91/60/79/573916079.db2.gz GNWGRQDCYUORAB-UHNVWZDZSA-N 1 2 149.165 0.235 10 0 ACAELO Cc1[nH+]cc2n1C[C@H](CC(=O)[O-])[NH2+]C2 76636434 573915714 /nfs/dbraw/zinc/91/57/14/573915714.db2.gz IPIWPFZAEITHCC-ZETCQYMHSA-N 1 2 195.222 0.138 10 0 ACAELO [NH3+]C1CC(C2N=NC(=S)O2)C1 259236442 573916223 /nfs/dbraw/zinc/91/62/23/573916223.db2.gz PLPIAXNNAXOPJN-UHFFFAOYSA-N 1 2 171.225 0.563 10 0 ACAELO [NH3+]C1CC(c2n[nH]c(=S)o2)C1 259236442 573916230 /nfs/dbraw/zinc/91/62/30/573916230.db2.gz PLPIAXNNAXOPJN-UHFFFAOYSA-N 1 2 171.225 0.563 10 0 ACAELO CCCC[C@H]([NH3+])c1n[nH]c(=O)[nH]1 42040585 573916420 /nfs/dbraw/zinc/91/64/20/573916420.db2.gz HSFMUHIJSIXZLQ-YFKPBYRVSA-N 1 2 170.216 0.288 10 0 ACAELO COC(=O)[C@@H]1CC[C@@]2(CCCC2=O)[NH2+]1 215490471 573917364 /nfs/dbraw/zinc/91/73/64/573917364.db2.gz CIDCRKANTCOIAY-OIBJUYFYSA-N 1 2 197.234 0.403 10 0 ACAELO COC(=O)[C@H]1CC[C@@]2(CCCC2=O)[NH2+]1 215490514 573917529 /nfs/dbraw/zinc/91/75/29/573917529.db2.gz CIDCRKANTCOIAY-GMSGAONNSA-N 1 2 197.234 0.403 10 0 ACAELO CNC(=O)[C@H](C)[NH2+]Cc1cc(C)on1 44724842 573917711 /nfs/dbraw/zinc/91/77/11/573917711.db2.gz VTTQGPULAWCRJI-ZETCQYMHSA-N 1 2 197.238 0.207 10 0 ACAELO CC[C@@H](F)[C@@H]([NH3+])C(=O)OC 258455172 573917721 /nfs/dbraw/zinc/91/77/21/573917721.db2.gz GNWGRQDCYUORAB-RFZPGFLSSA-N 1 2 149.165 0.235 10 0 ACAELO O=C([O-])CC[NH2+][C@H]1CC[N@@H+](C2CC2)C1 44722768 573918159 /nfs/dbraw/zinc/91/81/59/573918159.db2.gz QDEGPPWRUQKNCG-QMMMGPOBSA-N 1 2 198.266 0.287 10 0 ACAELO O=C([O-])CC[NH2+][C@H]1CC[N@H+](C2CC2)C1 44722768 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ACAELO CC[C@H]([NH3+])c1cnn[nH]1 87600383 573973767 /nfs/dbraw/zinc/97/37/67/573973767.db2.gz ARLLSPNVJUYTLK-BYPYZUCNSA-N 1 2 126.163 0.215 10 0 ACAELO CCn1nccc1[C@H]([NH3+])c1cn[nH]n1 87600090 573973811 /nfs/dbraw/zinc/97/38/11/573973811.db2.gz APGIJINTLISBSQ-MRVPVSSYSA-N 1 2 192.226 0.069 10 0 ACAELO CCn1nccc1[C@H]([NH3+])c1c[nH]nn1 87600090 573973817 /nfs/dbraw/zinc/97/38/17/573973817.db2.gz APGIJINTLISBSQ-MRVPVSSYSA-N 1 2 192.226 0.069 10 0 ACAELO [NH3+][C@@H](c1cccc(F)c1)c1c[nH]nn1 87600153 573973916 /nfs/dbraw/zinc/97/39/16/573973916.db2.gz SLSJVBUKOWYETC-VIFPVBQESA-N 1 2 192.197 0.992 10 0 ACAELO [NH3+][C@@H](c1cccc(F)c1)c1cnn[nH]1 87600153 573973927 /nfs/dbraw/zinc/97/39/27/573973927.db2.gz SLSJVBUKOWYETC-VIFPVBQESA-N 1 2 192.197 0.992 10 0 ACAELO CCn1cc([C@H]([NH3+])c2cn[nH]n2)cn1 87600488 573973981 /nfs/dbraw/zinc/97/39/81/573973981.db2.gz RZEFGXUEKIMKFQ-QMMMGPOBSA-N 1 2 192.226 0.069 10 0 ACAELO CCn1cc([C@H]([NH3+])c2c[nH]nn2)cn1 87600488 573973982 /nfs/dbraw/zinc/97/39/82/573973982.db2.gz RZEFGXUEKIMKFQ-QMMMGPOBSA-N 1 2 192.226 0.069 10 0 ACAELO CCn1cc([C@H]([NH3+])c2cnn[nH]2)cn1 87600488 573973986 /nfs/dbraw/zinc/97/39/86/573973986.db2.gz RZEFGXUEKIMKFQ-QMMMGPOBSA-N 1 2 192.226 0.069 10 0 ACAELO Cc1c(O)c[nH+]cc1CO 81914900 573974414 /nfs/dbraw/zinc/97/44/14/573974414.db2.gz IUPGWMZFHKUORT-UHFFFAOYSA-N 1 2 139.154 0.588 10 0 ACAELO CC(C)[C@@H]([NH3+])c1cnn[nH]1 87600024 573974485 /nfs/dbraw/zinc/97/44/85/573974485.db2.gz LNIXWHZGFOEORC-ZCFIWIBFSA-N 1 2 140.190 0.461 10 0 ACAELO C[NH2+][C@H](c1cnn[nH]1)c1ccco1 87600808 573974564 /nfs/dbraw/zinc/97/45/64/573974564.db2.gz RUQOIDUAMVLYEI-MRVPVSSYSA-N 1 2 178.195 0.707 10 0 ACAELO C[NH2+][C@H](c1cn[nH]n1)c1ccco1 87600808 573974570 /nfs/dbraw/zinc/97/45/70/573974570.db2.gz RUQOIDUAMVLYEI-MRVPVSSYSA-N 1 2 178.195 0.707 10 0 ACAELO CC[C@H](C)[C@H]([NH3+])c1cnn[nH]1 87600405 573975455 /nfs/dbraw/zinc/97/54/55/573975455.db2.gz BKZDZGCJXNULKQ-FSPLSTOPSA-N 1 2 154.217 0.851 10 0 ACAELO C[C@H](C[NH2+][C@@H]1CC[N@H+](C)C1)C(=O)[O-] 42546806 573977527 /nfs/dbraw/zinc/97/75/27/573977527.db2.gz JJGUHNGCTZHWGN-HTQZYQBOSA-N 1 2 186.255 0.001 10 0 ACAELO C[C@H](C[NH2+][C@@H]1CC[N@@H+](C)C1)C(=O)[O-] 42546806 573977530 /nfs/dbraw/zinc/97/75/30/573977530.db2.gz JJGUHNGCTZHWGN-HTQZYQBOSA-N 1 2 186.255 0.001 10 0 ACAELO [NH3+][C@H](c1ccccn1)c1ncc[nH]1 104400017 573977593 /nfs/dbraw/zinc/97/75/93/573977593.db2.gz QLJLYHBYHNJBCU-MRVPVSSYSA-N 1 2 174.207 0.853 10 0 ACAELO C[N@@H+]1CC[C@@H]([NH2+]CCCC(=O)[O-])C1 42546740 573977636 /nfs/dbraw/zinc/97/76/36/573977636.db2.gz CICOVYBIEGRXLJ-MRVPVSSYSA-N 1 2 186.255 0.145 10 0 ACAELO C[N@H+]1CC[C@@H]([NH2+]CCCC(=O)[O-])C1 42546740 573977639 /nfs/dbraw/zinc/97/76/39/573977639.db2.gz CICOVYBIEGRXLJ-MRVPVSSYSA-N 1 2 186.255 0.145 10 0 ACAELO NN[C@H]([NH3+])c1ccc(F)c(F)c1 259256957 573979482 /nfs/dbraw/zinc/97/94/82/573979482.db2.gz GRVYPKQODKWMNK-ZETCQYMHSA-N 1 2 173.166 0.385 10 0 ACAELO CCC(C)(C)OC[C@@H]([NH3+])C(=O)OC 45475256 573979357 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953028991 1441698224 /nfs/dbraw/zinc/69/82/24/1441698224.db2.gz IZVBDXFDCFCTNG-ZETCQYMHSA-N 1 2 196.258 0.096 10 0 ACAELO C[NH+](C)C1(CNc2nn[nH]n2)CCC1 693705111 1441716473 /nfs/dbraw/zinc/71/64/73/1441716473.db2.gz VRUGHDOGELMCAB-UHFFFAOYSA-N 1 2 196.258 0.096 10 0 ACAELO CCC[N@@H+]1CC[C@H](Nc2nn[nH]n2)C1 693660502 1441812331 /nfs/dbraw/zinc/81/23/31/1441812331.db2.gz TXIMWSZCLIEXRN-ZETCQYMHSA-N 1 2 196.258 0.096 10 0 ACAELO CCC[N@H+]1CC[C@H](Nc2nn[nH]n2)C1 693660502 1441812332 /nfs/dbraw/zinc/81/23/32/1441812332.db2.gz TXIMWSZCLIEXRN-ZETCQYMHSA-N 1 2 196.258 0.096 10 0 ACAELO CC[NH+](CC)CC(F)(F)C(N)=O 757122827 582458006 /nfs/dbraw/zinc/45/80/06/582458006.db2.gz XIVPOWIDDBJQKJ-UHFFFAOYSA-N 1 2 180.198 0.449 10 0 ACAELO C[NH+](C)[C@@H]1CCCn2nc(N)nc21 757126779 582458380 /nfs/dbraw/zinc/45/83/80/582458380.db2.gz AZLSBXRJQJUKJR-ZCFIWIBFSA-N 1 2 181.243 0.257 10 0 ACAELO C[NH+](C)[C@H]1CCCn2nc(N)nc21 757126758 582458537 /nfs/dbraw/zinc/45/85/37/582458537.db2.gz AZLSBXRJQJUKJR-LURJTMIESA-N 1 2 181.243 0.257 10 0 ACAELO CCC(=O)NCc1c[nH+]c(C)nc1N 238211143 582459747 /nfs/dbraw/zinc/45/97/47/582459747.db2.gz GOTQKGKIGALSOV-UHFFFAOYSA-N 1 2 194.238 0.393 10 0 ACAELO C1C[C@@H]2OC3(C[NH2+]C3)NC[C@H]2C1 757141693 582461990 /nfs/dbraw/zinc/46/19/90/582461990.db2.gz LCZKEUBALAXIIM-SFYZADRCSA-N 1 2 168.240 0.074 10 0 ACAELO NC(=O)[C@H]1CC[N@@H+]1[C@H]1CCCCC1=O 757140648 582462046 /nfs/dbraw/zinc/46/20/46/582462046.db2.gz FIGLAFKCSQWFOP-JGVFFNPUSA-N 1 2 196.250 0.058 10 0 ACAELO NC(=O)[C@H]1CC[N@H+]1[C@H]1CCCCC1=O 757140648 582462047 /nfs/dbraw/zinc/46/20/47/582462047.db2.gz FIGLAFKCSQWFOP-JGVFFNPUSA-N 1 2 196.250 0.058 10 0 ACAELO NC(=O)[C@H]1CC[N@@H+]1[C@@H]1CCCCC1=O 757140636 582462053 /nfs/dbraw/zinc/46/20/53/582462053.db2.gz FIGLAFKCSQWFOP-HTQZYQBOSA-N 1 2 196.250 0.058 10 0 ACAELO NC(=O)[C@H]1CC[N@H+]1[C@@H]1CCCCC1=O 757140636 582462054 /nfs/dbraw/zinc/46/20/54/582462054.db2.gz FIGLAFKCSQWFOP-HTQZYQBOSA-N 1 2 196.250 0.058 10 0 ACAELO 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198.266 0.161 10 0 ACAELO C[C@H]1C[C@@H](C)OC2(C[NH2+]C2)N1 757140706 582462603 /nfs/dbraw/zinc/46/26/03/582462603.db2.gz BSJADYJDHLLQKZ-NKWVEPMBSA-N 1 2 156.229 0.073 10 0 ACAELO CCC(=O)CCC[N@@H+]1CC[C@@H]1C(N)=O 757145059 582464517 /nfs/dbraw/zinc/46/45/17/582464517.db2.gz KKMALHZQMJDEOV-SECBINFHSA-N 1 2 198.266 0.305 10 0 ACAELO CCC(=O)CCC[N@H+]1CC[C@@H]1C(N)=O 757145059 582464519 /nfs/dbraw/zinc/46/45/19/582464519.db2.gz KKMALHZQMJDEOV-SECBINFHSA-N 1 2 198.266 0.305 10 0 ACAELO CCC(=O)CCC[N@@H+]1CC[C@H]1C(N)=O 757145080 582464692 /nfs/dbraw/zinc/46/46/92/582464692.db2.gz KKMALHZQMJDEOV-VIFPVBQESA-N 1 2 198.266 0.305 10 0 ACAELO CCC(=O)CCC[N@H+]1CC[C@H]1C(N)=O 757145080 582464694 /nfs/dbraw/zinc/46/46/94/582464694.db2.gz KKMALHZQMJDEOV-VIFPVBQESA-N 1 2 198.266 0.305 10 0 ACAELO CC(C)[C@H]1CNC2(C[NH2+]C2)OC1 757145091 582464779 /nfs/dbraw/zinc/46/47/79/582464779.db2.gz HUJZPVFGLXBPFQ-QMMMGPOBSA-N 1 2 170.256 0.178 10 0 ACAELO CC(C)[C@@H]1CNC2(C[NH2+]C2)OC1 757145075 582464950 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167259442 /nfs/dbraw/zinc/25/94/42/167259442.db2.gz LJQYGZNEHBIDOQ-UHFFFAOYSA-N 1 2 157.213 0.692 10 0 ACAELO CC[NH2+]CC(=O)OC[C@@H]1CCCO1 44626957 167259617 /nfs/dbraw/zinc/25/96/17/167259617.db2.gz FGMQAOYAFBDERP-QMMMGPOBSA-N 1 2 187.239 0.318 10 0 ACAELO CC[NH2+]CC(=O)OCCOCC 44626815 167259845 /nfs/dbraw/zinc/25/98/45/167259845.db2.gz DUPQEKXJPHQQPN-UHFFFAOYSA-N 1 2 175.228 0.176 10 0 ACAELO CC[NH2+]Cc1ncon1 51860852 167277223 /nfs/dbraw/zinc/27/72/23/167277223.db2.gz IVJYRKWZUZLXEE-UHFFFAOYSA-N 1 2 127.147 0.179 10 0 ACAELO CC[NH2+][C@@H](C)C(=O)OCC 13309790 167281348 /nfs/dbraw/zinc/28/13/48/167281348.db2.gz VKPHXAZSBHQZRC-LURJTMIESA-N 1 2 145.202 0.548 10 0 ACAELO CC[NH2+]N1CCCC1 72194500 167282581 /nfs/dbraw/zinc/28/25/81/167282581.db2.gz UQWLYCWPEFZWMO-UHFFFAOYSA-N 1 2 114.192 0.607 10 0 ACAELO CC[NH2+][C@@H](COC(C)C)C(=O)OC 45502398 167287392 /nfs/dbraw/zinc/28/73/92/167287392.db2.gz VXTKAORBDRDVBB-QMMMGPOBSA-N 1 2 189.255 0.563 10 0 ACAELO CC[NH2+][C@@H](Cn1cccn1)C(=O)OC 45434928 167287556 /nfs/dbraw/zinc/28/75/56/167287556.db2.gz OZFPOUSLDXYNPU-QMMMGPOBSA-N 1 2 197.238 0.034 10 0 ACAELO CCN[C@@H](Cn1cc[nH+]c1)C(=O)OC 45432031 167287767 /nfs/dbraw/zinc/28/77/67/167287767.db2.gz SABUSGVXPNAZPG-QMMMGPOBSA-N 1 2 197.238 0.034 10 0 ACAELO CC[NH2+][C@@H](CSC)C(=O)OC 45595355 167287868 /nfs/dbraw/zinc/28/78/68/167287868.db2.gz ZGVHYDRUIJIIDH-LURJTMIESA-N 1 2 177.269 0.501 10 0 ACAELO CC[NH2+][C@@H](COCC)C(=O)OC 45507637 167287884 /nfs/dbraw/zinc/28/78/84/167287884.db2.gz DZDGMGPIQZRBGV-ZETCQYMHSA-N 1 2 175.228 0.174 10 0 ACAELO CC[NH2+][C@@H](COC)C(=O)OCC 45507045 167287936 /nfs/dbraw/zinc/28/79/36/167287936.db2.gz JTTUGYCMSDZFBS-ZETCQYMHSA-N 1 2 175.228 0.174 10 0 ACAELO CC[NH2+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] 113300129 167288599 /nfs/dbraw/zinc/28/85/99/167288599.db2.gz GOJNPUFEMFOJBT-ZETCQYMHSA-N 1 2 183.211 0.015 10 0 ACAELO CC[NH2+][C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] 113300129 167288603 /nfs/dbraw/zinc/28/86/03/167288603.db2.gz GOJNPUFEMFOJBT-ZETCQYMHSA-N 1 2 183.211 0.015 10 0 ACAELO CC[NH2+][C@@H](CSC)C(=O)OCC 45595359 167288617 /nfs/dbraw/zinc/28/86/17/167288617.db2.gz LTHQNGQSUGKROT-ZETCQYMHSA-N 1 2 191.296 0.891 10 0 ACAELO CC[NH2+][C@@H](COCC)C(=O)OCC 45507642 167288675 /nfs/dbraw/zinc/28/86/75/167288675.db2.gz ZVUXJDVEZKOCIV-QMMMGPOBSA-N 1 2 189.255 0.564 10 0 ACAELO CC[NH2+][C@@](C)(CSC)C(=O)OC 45595157 167292669 /nfs/dbraw/zinc/29/26/69/167292669.db2.gz LGRNNCPZWHHSQF-QMMMGPOBSA-N 1 2 191.296 0.891 10 0 ACAELO CC[NH2+][C@@](C)(Cn1cc[nH+]c1)C(=O)[O-] 45432412 167293177 /nfs/dbraw/zinc/29/31/77/167293177.db2.gz QDRJISBTGFFMRB-VIFPVBQESA-N 1 2 197.238 0.336 10 0 ACAELO CC[NH2+][C@@](C)(COC)C(=O)OCC 45506614 167294181 /nfs/dbraw/zinc/29/41/81/167294181.db2.gz NTFPPPKQDGRWRE-VIFPVBQESA-N 1 2 189.255 0.564 10 0 ACAELO CC[NH2+][C@@](C)(COCC)C(=O)OC 45507160 167294492 /nfs/dbraw/zinc/29/44/92/167294492.db2.gz OVUFGXXKHVZLJS-VIFPVBQESA-N 1 2 189.255 0.564 10 0 ACAELO CC[NH2+][C@@]1(C(=O)OC)CCSC1 37446643 167295039 /nfs/dbraw/zinc/29/50/39/167295039.db2.gz QUQDQKKPEZSDBA-QMMMGPOBSA-N 1 2 189.280 0.645 10 0 ACAELO CC[NH2+][C@H](C)C(=O)OCC 13309792 167297353 /nfs/dbraw/zinc/29/73/53/167297353.db2.gz VKPHXAZSBHQZRC-ZCFIWIBFSA-N 1 2 145.202 0.548 10 0 ACAELO CC[NH2+][C@H](COCC)C(=O)OCC 45507644 167298074 /nfs/dbraw/zinc/29/80/74/167298074.db2.gz ZVUXJDVEZKOCIV-MRVPVSSYSA-N 1 2 189.255 0.564 10 0 ACAELO CC[NH2+][C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] 113300131 167298511 /nfs/dbraw/zinc/29/85/11/167298511.db2.gz GOJNPUFEMFOJBT-SSDOTTSWSA-N 1 2 183.211 0.015 10 0 ACAELO CC[NH2+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] 113300131 167298515 /nfs/dbraw/zinc/29/85/15/167298515.db2.gz GOJNPUFEMFOJBT-SSDOTTSWSA-N 1 2 183.211 0.015 10 0 ACAELO CC[NH2+][C@H](COC(C)C)C(=O)OC 45502399 167298819 /nfs/dbraw/zinc/29/88/19/167298819.db2.gz VXTKAORBDRDVBB-MRVPVSSYSA-N 1 2 189.255 0.563 10 0 ACAELO CC[NH2+][C@H](CSC)C(=O)OCC 45595361 167299023 /nfs/dbraw/zinc/29/90/23/167299023.db2.gz LTHQNGQSUGKROT-SSDOTTSWSA-N 1 2 191.296 0.891 10 0 ACAELO CC[NH2+][C@H](COCC)C(=O)OC 45507640 167299081 /nfs/dbraw/zinc/29/90/81/167299081.db2.gz DZDGMGPIQZRBGV-SSDOTTSWSA-N 1 2 175.228 0.174 10 0 ACAELO CC[NH2+][C@H](COC)C(=O)OCC 45507047 167299426 /nfs/dbraw/zinc/29/94/26/167299426.db2.gz JTTUGYCMSDZFBS-SSDOTTSWSA-N 1 2 175.228 0.174 10 0 ACAELO CC[NH2+][C@H](CSC)C(=O)OC 45595357 167300026 /nfs/dbraw/zinc/30/00/26/167300026.db2.gz ZGVHYDRUIJIIDH-ZCFIWIBFSA-N 1 2 177.269 0.501 10 0 ACAELO CC[NH2+][C@H](Cn1cccn1)C(=O)OC 45434931 167301291 /nfs/dbraw/zinc/30/12/91/167301291.db2.gz OZFPOUSLDXYNPU-MRVPVSSYSA-N 1 2 197.238 0.034 10 0 ACAELO CCN[C@H](Cn1cc[nH+]c1)C(=O)OC 45432034 167301714 /nfs/dbraw/zinc/30/17/14/167301714.db2.gz SABUSGVXPNAZPG-MRVPVSSYSA-N 1 2 197.238 0.034 10 0 ACAELO CC[NH2+][C@](C)(COC)C(=O)OCC 45506617 167303476 /nfs/dbraw/zinc/30/34/76/167303476.db2.gz NTFPPPKQDGRWRE-SECBINFHSA-N 1 2 189.255 0.564 10 0 ACAELO CC[NH2+][C@](C)(Cn1cc[nH+]c1)C(=O)[O-] 45432415 167304013 /nfs/dbraw/zinc/30/40/13/167304013.db2.gz QDRJISBTGFFMRB-SECBINFHSA-N 1 2 197.238 0.336 10 0 ACAELO CC[NH2+][C@](C)(CSC)C(=O)OC 45595159 167304182 /nfs/dbraw/zinc/30/41/82/167304182.db2.gz LGRNNCPZWHHSQF-MRVPVSSYSA-N 1 2 191.296 0.891 10 0 ACAELO CC[NH2+][C@](C)(CCOC)C(=O)OC 45044124 167304690 /nfs/dbraw/zinc/30/46/90/167304690.db2.gz OQEIYRRCHLDXTO-SECBINFHSA-N 1 2 189.255 0.564 10 0 ACAELO CC[NH2+][C@]1(C(=O)OC)CCSC1 37446642 167305192 /nfs/dbraw/zinc/30/51/92/167305192.db2.gz QUQDQKKPEZSDBA-MRVPVSSYSA-N 1 2 189.280 0.645 10 0 ACAELO CCNc1cc(NCC)[nH+]c(N)n1 83823772 167305921 /nfs/dbraw/zinc/30/59/21/167305921.db2.gz AFVIMYBWYYJUHW-UHFFFAOYSA-N 1 2 181.243 0.922 10 0 ACAELO CCNc1cc(N)nc(N)[nH+]1 75540107 167307940 /nfs/dbraw/zinc/30/79/40/167307940.db2.gz WHDBKFRDFDXUHB-UHFFFAOYSA-N 1 2 153.189 0.073 10 0 ACAELO CC[NH2+]c1ccc(N)c(C(N)=O)c1 41046143 167309944 /nfs/dbraw/zinc/30/99/44/167309944.db2.gz CVVXAXCUTJJPOT-UHFFFAOYSA-N 1 2 179.223 0.800 10 0 ACAELO CCNc1nc[nH+]c(C)c1N 26475020 167311759 /nfs/dbraw/zinc/31/17/59/167311759.db2.gz HVCAADGETSSFBM-UHFFFAOYSA-N 1 2 152.201 0.799 10 0 ACAELO CCNc1nc(C)[nH+]c(NC)n1 2012637 167312351 /nfs/dbraw/zinc/31/23/51/167312351.db2.gz FFFJIVUBGSUWEX-UHFFFAOYSA-N 1 2 167.216 0.654 10 0 ACAELO CCNc1nc(NC)nc(C)[nH+]1 2012637 167312353 /nfs/dbraw/zinc/31/23/53/167312353.db2.gz FFFJIVUBGSUWEX-UHFFFAOYSA-N 1 2 167.216 0.654 10 0 ACAELO CCNc1nc(NC2CC2)nc(N)[nH+]1 201352674 167313308 /nfs/dbraw/zinc/31/33/08/167313308.db2.gz VCGUBERUWLKEGV-UHFFFAOYSA-N 1 2 194.242 0.460 10 0 ACAELO CCNc1nc(N)[nH+]c(NC2CC2)n1 201352674 167313310 /nfs/dbraw/zinc/31/33/10/167313310.db2.gz VCGUBERUWLKEGV-UHFFFAOYSA-N 1 2 194.242 0.460 10 0 ACAELO CCNc1nc(N)nc(NC2CC2)[nH+]1 201352674 167313312 /nfs/dbraw/zinc/31/33/12/167313312.db2.gz VCGUBERUWLKEGV-UHFFFAOYSA-N 1 2 194.242 0.460 10 0 ACAELO CCNc1nc(NC(C)C)nc(N)[nH+]1 34408540 167314006 /nfs/dbraw/zinc/31/40/06/167314006.db2.gz WKVBVBLLDKCKBT-UHFFFAOYSA-N 1 2 196.258 0.706 10 0 in-vitro ACAELO CCNc1nc(N)[nH+]c(NC(C)C)n1 34408540 167314011 /nfs/dbraw/zinc/31/40/11/167314011.db2.gz WKVBVBLLDKCKBT-UHFFFAOYSA-N 1 2 196.258 0.706 10 0 in-vitro ACAELO CCNc1nc(N)nc(NC(C)C)[nH+]1 34408540 167314012 /nfs/dbraw/zinc/31/40/12/167314012.db2.gz WKVBVBLLDKCKBT-UHFFFAOYSA-N 1 2 196.258 0.706 10 0 in-vitro ACAELO CCNc1nc(N(C)C)nc(C)[nH+]1 2012407 167314030 /nfs/dbraw/zinc/31/40/30/167314030.db2.gz DKTWSXSRXNKNCE-UHFFFAOYSA-N 1 2 181.243 0.678 10 0 ACAELO CCNc1nc(C)[nH+]c(N(C)C)n1 2012407 167314032 /nfs/dbraw/zinc/31/40/32/167314032.db2.gz DKTWSXSRXNKNCE-UHFFFAOYSA-N 1 2 181.243 0.678 10 0 ACAELO CCNc1nc(NO)[nH+]c(NCC)n1 34190913 167314052 /nfs/dbraw/zinc/31/40/52/167314052.db2.gz DYCDCCGPFPZBAD-UHFFFAOYSA-N 1 2 198.230 0.536 10 0 ACAELO CCOC(=[NH2+])CNC(=O)C(C)C 45823835 167317654 /nfs/dbraw/zinc/31/76/54/167317654.db2.gz IWYROMMQYJBZHJ-UHFFFAOYSA-N 1 2 172.228 0.772 10 0 ACAELO CCOC(=N)Cn1cc[nH+]c1 256004885 167318114 /nfs/dbraw/zinc/31/81/14/167318114.db2.gz UPJMRFUPCNYAEX-UHFFFAOYSA-N 1 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SJNOXRRWZOUPEY-UHFFFAOYSA-N 1 2 181.182 0.794 10 0 ACAELO CCOC(=O)CC[NH2+]Cc1ncon1 41685292 167330294 /nfs/dbraw/zinc/33/02/94/167330294.db2.gz SICATOHITPYDRT-UHFFFAOYSA-N 1 2 199.210 0.112 10 0 ACAELO CCOC(=O)C[NH2+][C@H]1CC1(C)C 45119553 167334858 /nfs/dbraw/zinc/33/48/58/167334858.db2.gz DUJWREYGJBBHMU-ZETCQYMHSA-N 1 2 171.240 0.938 10 0 ACAELO CCOC(=O)C[NH2+]CCCCCO 51020870 167334866 /nfs/dbraw/zinc/33/48/66/167334866.db2.gz OPMXEBOKDJUWCW-UHFFFAOYSA-N 1 2 189.255 0.302 10 0 ACAELO CCOC(=O)C[NH2+][C@H](C)COC 20042169 167334943 /nfs/dbraw/zinc/33/49/43/167334943.db2.gz QGKYCMJDOLJTCU-SSDOTTSWSA-N 1 2 175.228 0.174 10 0 ACAELO CCOC(=O)C[NH2+][C@@H](C)CC 20036767 167334957 /nfs/dbraw/zinc/33/49/57/167334957.db2.gz KTRUZIMBKAONKB-ZETCQYMHSA-N 1 2 159.229 0.938 10 0 ACAELO CCOC(=O)C[NH2+][C@@H](C)CCOC 45035520 167335024 /nfs/dbraw/zinc/33/50/24/167335024.db2.gz YGOQBNKWESJDNA-QMMMGPOBSA-N 1 2 189.255 0.564 10 0 ACAELO CCOC(=O)C[NH2+]C[C@H](C)COC 45696155 167335035 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51848464 168026768 /nfs/dbraw/zinc/02/67/68/168026768.db2.gz WMLDECPMXYYOMK-NTSWFWBYSA-N 1 2 167.212 0.912 10 0 ACAELO C[NH2+]Cc1noc([C@@H]2CCCOC2)n1 62243562 168026934 /nfs/dbraw/zinc/02/69/34/168026934.db2.gz LAAQEFJJQIYSNP-SSDOTTSWSA-N 1 2 197.238 0.683 10 0 ACAELO C[NH2+]N1CCCCC1 72231393 168026977 /nfs/dbraw/zinc/02/69/77/168026977.db2.gz IGCVAKMLNISJHR-UHFFFAOYSA-N 1 2 114.192 0.607 10 0 ACAELO C[NH2+]Cc1noc([C@H]2C[C@@H]2C)n1 51848460 168027149 /nfs/dbraw/zinc/02/71/49/168027149.db2.gz WMLDECPMXYYOMK-WDSKDSINSA-N 1 2 167.212 0.912 10 0 ACAELO C[NH2+]Cc1noc([C@@H]2CCOC2)n1 51848795 168027208 /nfs/dbraw/zinc/02/72/08/168027208.db2.gz JUWACSJQRYMHEF-ZCFIWIBFSA-N 1 2 183.211 0.293 10 0 ACAELO C[NH2+]Cc1noc([C@@H]2C[C@H]2C)n1 51848462 168027235 /nfs/dbraw/zinc/02/72/35/168027235.db2.gz WMLDECPMXYYOMK-PHDIDXHHSA-N 1 2 167.212 0.912 10 0 ACAELO C[NH2+]Cc1noc([C@H]2CCCOC2)n1 62243563 168027317 /nfs/dbraw/zinc/02/73/17/168027317.db2.gz LAAQEFJJQIYSNP-ZETCQYMHSA-N 1 2 197.238 0.683 10 0 ACAELO C[NH2+]Cc1noc([C@H]2CCOC2)n1 51848797 168027355 /nfs/dbraw/zinc/02/73/55/168027355.db2.gz JUWACSJQRYMHEF-LURJTMIESA-N 1 2 183.211 0.293 10 0 ACAELO C[NH2+][C@@H](C)C(=O)OC1CCOCC1 54071009 168029724 /nfs/dbraw/zinc/02/97/24/168029724.db2.gz CDRNFCGHYMYTJU-ZETCQYMHSA-N 1 2 187.239 0.317 10 0 ACAELO C[NH2+][C@@H](C(=O)OC)C1CC1 95532766 168030097 /nfs/dbraw/zinc/03/00/97/168030097.db2.gz HSGLLBRRJXATNR-ZCFIWIBFSA-N 1 2 143.186 0.157 10 0 ACAELO C[NH2+][C@@H](C)C(=O)OC1CCC1 54071035 168030591 /nfs/dbraw/zinc/03/05/91/168030591.db2.gz KHVNVTZSOMHYCZ-LURJTMIESA-N 1 2 157.213 0.690 10 0 ACAELO C[NH2+][C@@H](C(=O)OC)C(C)(C)C 41051795 168030714 /nfs/dbraw/zinc/03/07/14/168030714.db2.gz ZRJTUVGSVJCVMO-LURJTMIESA-N 1 2 159.229 0.794 10 0 ACAELO C[NH2+][C@@H](COCC1CC1)C(=O)OC 45504842 168036845 /nfs/dbraw/zinc/03/68/45/168036845.db2.gz XEPAAGPYAAUUGD-QMMMGPOBSA-N 1 2 187.239 0.174 10 0 ACAELO C[NH2+][C@@H](CSC(C)C)C(=O)OC 45594598 168036849 /nfs/dbraw/zinc/03/68/49/168036849.db2.gz KOPDVJMQQNJRRU-ZETCQYMHSA-N 1 2 191.296 0.889 10 0 ACAELO C[NH2+][C@@H](COC(C)(C)C)C(=O)OC 45474359 168036863 /nfs/dbraw/zinc/03/68/63/168036863.db2.gz RIUUGOPWBQDGLE-ZETCQYMHSA-N 1 2 189.255 0.563 10 0 ACAELO C[NH2+][C@@H](COCC(C)C)C(=O)OC 45501879 168036940 /nfs/dbraw/zinc/03/69/40/168036940.db2.gz OJZDHKSHCZIUIO-QMMMGPOBSA-N 1 2 189.255 0.420 10 0 ACAELO C[NH2+][C@@H](CSC)C(=O)OC 38312261 168037613 /nfs/dbraw/zinc/03/76/13/168037613.db2.gz OQKAHSGOERSVIH-YFKPBYRVSA-N 1 2 163.242 0.110 10 0 ACAELO NNc1[nH+]cnc2c1CSC2 134747722 343949263 /nfs/dbraw/zinc/94/92/63/343949263.db2.gz VQHROTWXKGMNSQ-UHFFFAOYSA-N 1 2 168.225 0.509 10 0 ACAELO C[NH2+][C@@H](c1ncn[nH]1)C1CC1 19065733 168039011 /nfs/dbraw/zinc/03/90/11/168039011.db2.gz ZVOWGZSNVPHOAQ-ZCFIWIBFSA-N 1 2 152.201 0.475 10 0 ACAELO C[NH2+][C@@H](c1cc[nH]n1)c1nccn1C 62779820 168039416 /nfs/dbraw/zinc/03/94/16/168039416.db2.gz SDKCLQAYQFSGTO-QMMMGPOBSA-N 1 2 191.238 0.452 10 0 ACAELO C[NH2+][C@@](C)(CCOC)C(=O)OC 45044132 168044683 /nfs/dbraw/zinc/04/46/83/168044683.db2.gz YLEXEZUHHPMXCL-QMMMGPOBSA-N 1 2 175.228 0.174 10 0 ACAELO C[NH2+][C@@](C)(Cn1cccn1)C(=O)OC 45434997 168045332 /nfs/dbraw/zinc/04/53/32/168045332.db2.gz QKGGLYYYGYJZDE-VIFPVBQESA-N 1 2 197.238 0.034 10 0 ACAELO C[NH2+][C@@](C)(COC(C)C)C(=O)OC 45501948 168045398 /nfs/dbraw/zinc/04/53/98/168045398.db2.gz OYQRPMDICDHEPQ-VIFPVBQESA-N 1 2 189.255 0.563 10 0 ACAELO C[NH2+][C@@]1(C(=O)OC)CCCSC1 61590498 168045433 /nfs/dbraw/zinc/04/54/33/168045433.db2.gz ITCLCAVVTAUEPQ-QMMMGPOBSA-N 1 2 189.280 0.645 10 0 ACAELO C[NH2+][C@@]1(C(=O)OC)CCSC1 37447746 168045587 /nfs/dbraw/zinc/04/55/87/168045587.db2.gz DKUHNZLDCVFYJW-ZETCQYMHSA-N 1 2 175.253 0.255 10 0 ACAELO C[NH2+][C@@](C)(CCn1cc[nH+]c1)C(=O)[O-] 45432271 168045640 /nfs/dbraw/zinc/04/56/40/168045640.db2.gz XRGFPAAQRYUCCS-VIFPVBQESA-N 1 2 197.238 0.336 10 0 ACAELO C[NH2+][C@@](C)(CSC)C(=O)OC 45595032 168045723 /nfs/dbraw/zinc/04/57/23/168045723.db2.gz ORVRDLQQYYDPBX-ZETCQYMHSA-N 1 2 177.269 0.501 10 0 ACAELO CN[C@@](C)(Cn1cc[nH+]c1)C(=O)OC 45432099 168045768 /nfs/dbraw/zinc/04/57/68/168045768.db2.gz FZIUMWITAAXBRF-VIFPVBQESA-N 1 2 197.238 0.034 10 0 ACAELO C[NH2+][C@@](C)(CCSC)C(=O)OC 45594934 168046097 /nfs/dbraw/zinc/04/60/97/168046097.db2.gz LAZNGENIBUQBJS-QMMMGPOBSA-N 1 2 191.296 0.891 10 0 ACAELO C[NH2+][C@H](C(=O)OC)C(C)(C)C 41051794 168046843 /nfs/dbraw/zinc/04/68/43/168046843.db2.gz ZRJTUVGSVJCVMO-ZCFIWIBFSA-N 1 2 159.229 0.794 10 0 ACAELO C[NH2+][C@H](C(=O)OC)C1CC1 95532765 168047177 /nfs/dbraw/zinc/04/71/77/168047177.db2.gz HSGLLBRRJXATNR-LURJTMIESA-N 1 2 143.186 0.157 10 0 ACAELO C[NH2+][C@H](C)C(=O)OC1CCC1 54071037 168048530 /nfs/dbraw/zinc/04/85/30/168048530.db2.gz KHVNVTZSOMHYCZ-ZCFIWIBFSA-N 1 2 157.213 0.690 10 0 ACAELO C[NH2+][C@H](C)C(=O)OC1CCOCC1 54071011 168049039 /nfs/dbraw/zinc/04/90/39/168049039.db2.gz CDRNFCGHYMYTJU-SSDOTTSWSA-N 1 2 187.239 0.317 10 0 ACAELO C[NH2+][C@H](CC(C)C)C(=O)OC 32161197 168051361 /nfs/dbraw/zinc/05/13/61/168051361.db2.gz NYXMJFGTJZTHPT-SSDOTTSWSA-N 1 2 159.229 0.794 10 0 ACAELO C[NH2+][C@H](COC(C)(C)C)C(=O)OC 45474360 168053182 /nfs/dbraw/zinc/05/31/82/168053182.db2.gz RIUUGOPWBQDGLE-SSDOTTSWSA-N 1 2 189.255 0.563 10 0 ACAELO C[NH2+][C@H](CSC)C(=O)OC 45595345 168053672 /nfs/dbraw/zinc/05/36/72/168053672.db2.gz OQKAHSGOERSVIH-RXMQYKEDSA-N 1 2 163.242 0.110 10 0 ACAELO C[NH2+][C@H](COCC(C)C)C(=O)OC 45501882 168054137 /nfs/dbraw/zinc/05/41/37/168054137.db2.gz OJZDHKSHCZIUIO-MRVPVSSYSA-N 1 2 189.255 0.420 10 0 ACAELO C[NH2+][C@H](COCC1CC1)C(=O)OC 45504843 168054460 /nfs/dbraw/zinc/05/44/60/168054460.db2.gz XEPAAGPYAAUUGD-MRVPVSSYSA-N 1 2 187.239 0.174 10 0 ACAELO C[NH2+][C@H](CSC(C)C)C(=O)OC 45594600 168054588 /nfs/dbraw/zinc/05/45/88/168054588.db2.gz KOPDVJMQQNJRRU-SSDOTTSWSA-N 1 2 191.296 0.889 10 0 ACAELO C[NH2+][C@H](c1cc[nH]n1)c1nccn1C 62779821 168055111 /nfs/dbraw/zinc/05/51/11/168055111.db2.gz SDKCLQAYQFSGTO-MRVPVSSYSA-N 1 2 191.238 0.452 10 0 ACAELO C[NH2+][C@H](c1ncn[nH]1)C1CC1 19065730 168055588 /nfs/dbraw/zinc/05/55/88/168055588.db2.gz ZVOWGZSNVPHOAQ-LURJTMIESA-N 1 2 152.201 0.475 10 0 ACAELO C[NH2+][C@H]1CCC[N@H+](CCC(=O)[O-])C1 53204431 168057095 /nfs/dbraw/zinc/05/70/95/168057095.db2.gz WXJIRPLYKBVEPQ-QMMMGPOBSA-N 1 2 186.255 0.145 10 0 ACAELO C[NH2+][C@H]1CCC[N@@H+](CCC(=O)[O-])C1 53204431 168057097 /nfs/dbraw/zinc/05/70/97/168057097.db2.gz WXJIRPLYKBVEPQ-QMMMGPOBSA-N 1 2 186.255 0.145 10 0 ACAELO C[NH2+][C@]1(C(=O)OC)CCSC1 37447745 168060505 /nfs/dbraw/zinc/06/05/05/168060505.db2.gz DKUHNZLDCVFYJW-SSDOTTSWSA-N 1 2 175.253 0.255 10 0 ACAELO C[NH2+][C@]1(C(=O)OC)CCCSC1 61590497 168060792 /nfs/dbraw/zinc/06/07/92/168060792.db2.gz ITCLCAVVTAUEPQ-MRVPVSSYSA-N 1 2 189.280 0.645 10 0 ACAELO C[NH2+][C@](C)(COC(C)C)C(=O)OC 45501952 168060967 /nfs/dbraw/zinc/06/09/67/168060967.db2.gz OYQRPMDICDHEPQ-SECBINFHSA-N 1 2 189.255 0.563 10 0 ACAELO CN[C@](C)(Cn1cc[nH+]c1)C(=O)OC 45432096 168061607 /nfs/dbraw/zinc/06/16/07/168061607.db2.gz FZIUMWITAAXBRF-SECBINFHSA-N 1 2 197.238 0.034 10 0 ACAELO C[NH2+][C@](C)(CCn1cc[nH+]c1)C(=O)[O-] 45432268 168061769 /nfs/dbraw/zinc/06/17/69/168061769.db2.gz XRGFPAAQRYUCCS-SECBINFHSA-N 1 2 197.238 0.336 10 0 ACAELO C[NH2+][C@](C)(Cn1cccn1)C(=O)OC 45434994 168061857 /nfs/dbraw/zinc/06/18/57/168061857.db2.gz QKGGLYYYGYJZDE-SECBINFHSA-N 1 2 197.238 0.034 10 0 ACAELO C[NH2+][C@](C)(CSC)C(=O)OC 45595030 168062010 /nfs/dbraw/zinc/06/20/10/168062010.db2.gz ORVRDLQQYYDPBX-SSDOTTSWSA-N 1 2 177.269 0.501 10 0 ACAELO C[NH2+][C@](C)(CCSC)C(=O)OC 45594932 168062056 /nfs/dbraw/zinc/06/20/56/168062056.db2.gz LAZNGENIBUQBJS-MRVPVSSYSA-N 1 2 191.296 0.891 10 0 ACAELO CNc1c(N)nc[nH+]c1C 39053602 168063129 /nfs/dbraw/zinc/06/31/29/168063129.db2.gz JMZHLHDJFDBIKZ-UHFFFAOYSA-N 1 2 138.174 0.409 10 0 ACAELO C[NH2+]c1c(N)c(C)nn1C 36749024 168063147 /nfs/dbraw/zinc/06/31/47/168063147.db2.gz SCUZWMFFVUCIQO-UHFFFAOYSA-N 1 2 140.190 0.352 10 0 ACAELO CNc1cc(-n2cccn2)nc[nH+]1 34479429 168063953 /nfs/dbraw/zinc/06/39/53/168063953.db2.gz ISYGCRNVEIPTQE-UHFFFAOYSA-N 1 2 175.195 0.704 10 0 ACAELO CNc1cc(COC)[nH+]c(N(C)C)n1 51697564 168064431 /nfs/dbraw/zinc/06/44/31/168064431.db2.gz MMDNIMPKRVBVCT-UHFFFAOYSA-N 1 2 196.254 0.731 10 0 ACAELO CNc1cc2nnc(C)n2c(N)[nH+]1 253571442 168064638 /nfs/dbraw/zinc/06/46/38/168064638.db2.gz OYOFNXOTUGIXRZ-UHFFFAOYSA-N 1 2 178.199 0.057 10 0 ACAELO CNc1cc(NC)[nH+]c(NC)n1 60238792 168065159 /nfs/dbraw/zinc/06/51/59/168065159.db2.gz JVAZXQJDDIGBHW-UHFFFAOYSA-N 1 2 167.216 0.602 10 0 ACAELO C[NH2+]c1cc2ccccc2c(=O)n1N 75579146 168065274 /nfs/dbraw/zinc/06/52/74/168065274.db2.gz IEZLALQVZDLUGM-UHFFFAOYSA-N 1 2 189.218 0.757 10 0 ACAELO CNc1ccc(O)c[nH+]1 95761701 168066522 /nfs/dbraw/zinc/06/65/22/168066522.db2.gz GLMOETVLMWPNRJ-UHFFFAOYSA-N 1 2 124.143 0.829 10 0 ACAELO CNc1cccc(CO)[nH+]1 39054270 168067517 /nfs/dbraw/zinc/06/75/17/168067517.db2.gz QUHVOUOZQYINNT-UHFFFAOYSA-N 1 2 138.170 0.616 10 0 ACAELO CNc1cc[nH+]c(CCOC)n1 50852776 168068491 /nfs/dbraw/zinc/06/84/91/168068491.db2.gz GWAYRSOLJRGIPM-UHFFFAOYSA-N 1 2 167.212 0.707 10 0 ACAELO CNc1c[nH+]c(SC)nc1N 75559937 168068654 /nfs/dbraw/zinc/06/86/54/168068654.db2.gz KLQKSRMDGVBCOD-UHFFFAOYSA-N 1 2 170.241 0.822 10 0 ACAELO CNc1nc(C)[nH+]cc1CO 39134260 168069422 /nfs/dbraw/zinc/06/94/22/168069422.db2.gz PMQKSERKDDLNKH-UHFFFAOYSA-N 1 2 153.185 0.319 10 0 ACAELO CNc1[nH]cc(C(C)=O)[nH+]1 39068957 168069765 /nfs/dbraw/zinc/06/97/65/168069765.db2.gz LBEYONTZTWFNOE-UHFFFAOYSA-N 1 2 139.158 0.654 10 0 ACAELO CNc1nc(N(C)C)nc(C)[nH+]1 2012542 168069869 /nfs/dbraw/zinc/06/98/69/168069869.db2.gz PBQAILYQENPVNX-UHFFFAOYSA-N 1 2 167.216 0.288 10 0 ACAELO CNc1nc(C)[nH+]c(N(C)C)n1 2012542 168069871 /nfs/dbraw/zinc/06/98/71/168069871.db2.gz PBQAILYQENPVNX-UHFFFAOYSA-N 1 2 167.216 0.288 10 0 ACAELO CNc1nc(C)[nH+]cc1N 39053600 168069963 /nfs/dbraw/zinc/06/99/63/168069963.db2.gz HQRXOLPUVIGJHI-UHFFFAOYSA-N 1 2 138.174 0.409 10 0 ACAELO CNc1c[nH+]cc(N)c1 72230828 168070881 /nfs/dbraw/zinc/07/08/81/168070881.db2.gz 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DUSOGTXLFIHNLX-MRVPVSSYSA-N 1 2 179.223 0.414 10 0 ACAELO FC(F)(F)[C@@H]1Cc2[nH+]c[nH]c2CN1 38811949 169072419 /nfs/dbraw/zinc/07/24/19/169072419.db2.gz KXWWLYSWKGXTCP-LURJTMIESA-N 1 2 191.156 0.986 10 0 ACAELO FC(F)(F)[C@H]1Cc2[nH+]c[nH]c2CN1 95761674 169072982 /nfs/dbraw/zinc/07/29/82/169072982.db2.gz KXWWLYSWKGXTCP-ZCFIWIBFSA-N 1 2 191.156 0.986 10 0 ACAELO FC(F)C[NH2+]CCn1cccn1 42540606 169073694 /nfs/dbraw/zinc/07/36/94/169073694.db2.gz GSQBJABRHHGSPP-UHFFFAOYSA-N 1 2 175.182 0.738 10 0 ACAELO FC(F)C[NH2+]CCn1ccnc1 42541209 169073807 /nfs/dbraw/zinc/07/38/07/169073807.db2.gz CZXROTMWRFWDDC-UHFFFAOYSA-N 1 2 175.182 0.738 10 0 ACAELO FC(F)C[NH2+][C@@H]1CN2CCC1CC2 37755826 169073847 /nfs/dbraw/zinc/07/38/47/169073847.db2.gz BSVJXHAAEZGRFR-MRVPVSSYSA-N 1 2 190.237 0.935 10 0 ACAELO FC(F)C[NH2+][C@H]1CN2CCC1CC2 37755827 169074638 /nfs/dbraw/zinc/07/46/38/169074638.db2.gz BSVJXHAAEZGRFR-QMMMGPOBSA-N 1 2 190.237 0.935 10 0 ACAELO Fc1ccc(C[NH2+]C2COC2)nc1 306268551 169083011 /nfs/dbraw/zinc/08/30/11/169083011.db2.gz JZCXDYQFYHXPLV-UHFFFAOYSA-N 1 2 182.198 0.709 10 0 ACAELO Fc1cccnc1[C@H]1COCC[NH2+]1 76136744 169089338 /nfs/dbraw/zinc/08/93/38/169089338.db2.gz OAUFRTGJNBIJOD-MRVPVSSYSA-N 1 2 182.198 0.882 10 0 ACAELO Fc1ccc[nH+]c1N1CCCN1 306662253 169089536 /nfs/dbraw/zinc/08/95/36/169089536.db2.gz TWFMTGPMTIZYQE-UHFFFAOYSA-N 1 2 167.187 0.935 10 0 ACAELO Fc1cccnc1[C@@H]1COCC[NH2+]1 76136743 169089743 /nfs/dbraw/zinc/08/97/43/169089743.db2.gz OAUFRTGJNBIJOD-QMMMGPOBSA-N 1 2 182.198 0.882 10 0 ACAELO Fc1ncccc1[C@H]1COCC[NH2+]1 76136746 169090295 /nfs/dbraw/zinc/09/02/95/169090295.db2.gz SONPAFJDCRLVBX-MRVPVSSYSA-N 1 2 182.198 0.882 10 0 ACAELO Fc1ncccc1[C@@H]1COCC[NH2+]1 76136745 169090427 /nfs/dbraw/zinc/09/04/27/169090427.db2.gz SONPAFJDCRLVBX-QMMMGPOBSA-N 1 2 182.198 0.882 10 0 ACAELO NC=Cc1c[nH]c[nH+]1 255985335 169134020 /nfs/dbraw/zinc/13/40/20/169134020.db2.gz LIULXPQNUGVKSM-UPHRSURJSA-N 1 2 109.132 0.339 10 0 ACAELO N/C=C\c1[nH]cc[nH+]1 255972524 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44260408 169145906 /nfs/dbraw/zinc/14/59/06/169145906.db2.gz YURCLJNRBYVIQQ-ONEGZZNKSA-N 1 2 163.180 0.162 10 0 ACAELO NC(=O)/C=C\c1ccc2[nH+]ccn2c1 44261480 169146323 /nfs/dbraw/zinc/14/63/23/169146323.db2.gz VKWZVVZTEQQXSH-IWQZZHSRSA-N 1 2 187.202 0.833 10 0 ACAELO NC(=O)/C=C\c1c[nH+]c2ccccn12 44279385 169146344 /nfs/dbraw/zinc/14/63/44/169146344.db2.gz TYWJXQJCLIKLIH-PLNGDYQASA-N 1 2 187.202 0.833 10 0 ACAELO NC(=O)C(=S)Nc1cc[nH+]cc1 90741982 169146612 /nfs/dbraw/zinc/14/66/12/169146612.db2.gz WXZATFLYCFQSRW-UHFFFAOYSA-N 1 2 181.220 0.306 10 0 ACAELO N=c1snc(N)n1-c1cc[nH+]cc1 100084981 169147007 /nfs/dbraw/zinc/14/70/07/169147007.db2.gz DYJRGMAKZABWKY-UHFFFAOYSA-N 1 2 193.235 0.390 10 0 ACAELO NC(=O)CCCc1c[nH+]c[nH]1 39132810 169148824 /nfs/dbraw/zinc/14/88/24/169148824.db2.gz AKZSBPXLCAAWJU-UHFFFAOYSA-N 1 2 153.185 0.218 10 0 ACAELO NC(=O)CCCc1c[nH]c[nH+]1 39132810 169148825 /nfs/dbraw/zinc/14/88/25/169148825.db2.gz AKZSBPXLCAAWJU-UHFFFAOYSA-N 1 2 153.185 0.218 10 0 ACAELO 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PXFZGEFBBKREGL-DTWKUNHWSA-N 1 2 198.266 0.115 10 0 ACAELO NC(=O)C[N@@H+]1CCO[C@@H]2CCCC[C@H]21 42251394 169151468 /nfs/dbraw/zinc/15/14/68/169151468.db2.gz PXFZGEFBBKREGL-RKDXNWHRSA-N 1 2 198.266 0.115 10 0 ACAELO NC(=O)C[N@H+]1CCO[C@@H]2CCCC[C@H]21 42251394 169151469 /nfs/dbraw/zinc/15/14/69/169151469.db2.gz PXFZGEFBBKREGL-RKDXNWHRSA-N 1 2 198.266 0.115 10 0 ACAELO NC(=O)CN1CCc2cc([NH3+])ccc21 19874939 169151527 /nfs/dbraw/zinc/15/15/27/169151527.db2.gz ZVKSTIMQSDXXMC-UHFFFAOYSA-N 1 2 191.234 0.117 10 0 ACAELO NC(=O)C[N@@H+]1CCO[C@H]2CCCC[C@@H]21 42251407 169151582 /nfs/dbraw/zinc/15/15/82/169151582.db2.gz PXFZGEFBBKREGL-IUCAKERBSA-N 1 2 198.266 0.115 10 0 ACAELO NC(=O)C[N@H+]1CCO[C@H]2CCCC[C@@H]21 42251407 169151583 /nfs/dbraw/zinc/15/15/83/169151583.db2.gz PXFZGEFBBKREGL-IUCAKERBSA-N 1 2 198.266 0.115 10 0 ACAELO NC(=O)CSc1ccc(N)[nH+]c1 37192636 169152856 /nfs/dbraw/zinc/15/28/56/169152856.db2.gz YNUQVZWXPJWFJM-UHFFFAOYSA-N 1 2 183.236 0.241 10 0 ACAELO NC(=O)Nc1cc[nH+]cc1N 62726009 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343919816 /nfs/dbraw/zinc/91/98/16/343919816.db2.gz XFCVYJBLEJLXLY-APPZFPTMSA-N 1 2 169.224 0.439 10 0 ACAELO CNC1=[NH+][C@@H](C(C)(C)C)C(=O)N1 133471271 343919821 /nfs/dbraw/zinc/91/98/21/343919821.db2.gz SRUZGECXTYMOJZ-RXMQYKEDSA-N 1 2 169.228 0.106 10 0 ACAELO CNC1=[NH+][C@@]2(CC[C@@H](C)C2)C(=O)N1 133480078 343919826 /nfs/dbraw/zinc/91/98/26/343919826.db2.gz LWCXWTGLNVJXOP-HZGVNTEJSA-N 1 2 181.239 0.250 10 0 ACAELO CCC1(CC)[NH+]=C(NC)NC1=O 133474661 343919862 /nfs/dbraw/zinc/91/98/62/343919862.db2.gz KCFBAVTZEXQXRL-UHFFFAOYSA-N 1 2 169.228 0.250 10 0 ACAELO CNC1=[NH+][C@@]2(CCCC2(C)C)C(=O)N1 133485790 343919875 /nfs/dbraw/zinc/91/98/75/343919875.db2.gz MDRRSYIMGONHAB-JTQLQIEISA-N 1 2 195.266 0.641 10 0 ACAELO CNC1=[NH+][C@]2(CCC(C)(C)C2)C(=O)N1 133486611 343919889 /nfs/dbraw/zinc/91/98/89/343919889.db2.gz BPGRZPPPHFFISL-JTQLQIEISA-N 1 2 195.266 0.641 10 0 ACAELO CNC1=[NH+][C@@]2(CCC(C)(C)C2)C(=O)N1 133486414 343919951 /nfs/dbraw/zinc/91/99/51/343919951.db2.gz 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181.239 0.250 10 0 ACAELO CCCNC1=[NH+][C@H](C(C)(C)C)C(=O)N1 133631315 343923054 /nfs/dbraw/zinc/92/30/54/343923054.db2.gz WGNKZQRVXDXUBI-ZETCQYMHSA-N 1 2 197.282 0.887 10 0 ACAELO CCNC1=[NH+][C@@H](C2CCCC2)C(=O)N1 133613939 343923144 /nfs/dbraw/zinc/92/31/44/343923144.db2.gz RQVHPHCQYQUICS-QMMMGPOBSA-N 1 2 195.266 0.641 10 0 ACAELO CCNC1=[NH+]C2(CCCC2)C(=O)N1 133617406 343923185 /nfs/dbraw/zinc/92/31/85/343923185.db2.gz HFKLBHDSVUDEKN-UHFFFAOYSA-N 1 2 181.239 0.395 10 0 ACAELO CCNC1=[NH+][C@@H](CC(C)(C)C)C(=O)N1 133605166 343923191 /nfs/dbraw/zinc/92/31/91/343923191.db2.gz WBTJDUGGKYGRSD-ZETCQYMHSA-N 1 2 197.282 0.887 10 0 ACAELO CCNC1=[NH+][C@@](C)(CC)C(=O)N1 133609983 343923219 /nfs/dbraw/zinc/92/32/19/343923219.db2.gz UETSBGAKLHOOIR-QMMMGPOBSA-N 1 2 169.228 0.250 10 0 ACAELO CCNC1=[NH+][C@@]2(CCC[C@H]2C)C(=O)N1 133596342 343923314 /nfs/dbraw/zinc/92/33/14/343923314.db2.gz DDVUSBQRGMPQSX-GMSGAONNSA-N 1 2 195.266 0.641 10 0 ACAELO CCCNC1=[NH+][C@@H](C(C)C)C(=O)N1 133646615 343923820 /nfs/dbraw/zinc/92/38/20/343923820.db2.gz YOISFWFNHXRKHJ-ZETCQYMHSA-N 1 2 183.255 0.496 10 0 ACAELO CCCNC1=[NH+]C(C)(C)C(=O)N1 133646838 343923645 /nfs/dbraw/zinc/92/36/45/343923645.db2.gz KHMGRMZFAMBGNR-UHFFFAOYSA-N 1 2 169.228 0.250 10 0 ACAELO CCCNC1=[NH+][C@](C)(C2CC2)C(=O)N1 133655427 343923700 /nfs/dbraw/zinc/92/37/00/343923700.db2.gz LZUFXVDSMNAMHT-SNVBAGLBSA-N 1 2 195.266 0.641 10 0 ACAELO CCCNC1=[NH+]C2(CCCC2)C(=O)N1 133660207 343923709 /nfs/dbraw/zinc/92/37/09/343923709.db2.gz DCUIADVJMPQUHU-UHFFFAOYSA-N 1 2 195.266 0.785 10 0 ACAELO CCCNC1=[NH+][C@H](C2CCC2)C(=O)N1 133651536 343923816 /nfs/dbraw/zinc/92/38/16/343923816.db2.gz KMFWWUDCTUPGRG-MRVPVSSYSA-N 1 2 195.266 0.641 10 0 ACAELO CCCNC1=[NH+][C@@](C)(C(C)C)C(=O)N1 133646006 343923852 /nfs/dbraw/zinc/92/38/52/343923852.db2.gz ZYXSUZPPOIJXNH-JTQLQIEISA-N 1 2 197.282 0.887 10 0 ACAELO CCCNC1=[NH+][C@H](C(C)C)C(=O)N1 133646427 343923892 /nfs/dbraw/zinc/92/38/92/343923892.db2.gz YOISFWFNHXRKHJ-SSDOTTSWSA-N 1 2 183.255 0.496 10 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/nfs/dbraw/zinc/92/48/20/343924820.db2.gz XBKVFRWEDQSWJD-SECBINFHSA-N 1 2 183.255 0.639 10 0 ACAELO O=C1NC(NC2CC2)=[NH+][C@@H]1C1CC1 133709786 343924897 /nfs/dbraw/zinc/92/48/97/343924897.db2.gz IXXXZLSLMJXEOO-SSDOTTSWSA-N 1 2 179.223 0.003 10 0 ACAELO CC(C)(C)[C@@H]1[NH+]=C(NC2CC2)NC1=O 133711185 343924883 /nfs/dbraw/zinc/92/48/83/343924883.db2.gz LTFMYJYDYALSDZ-SSDOTTSWSA-N 1 2 195.266 0.639 10 0 ACAELO C[C@@H]1Cc2[nH]c(C[NH3+])nc2[C@@H](C)O1 133682725 343924913 /nfs/dbraw/zinc/92/49/13/343924913.db2.gz QSYUDIJPMVNLPO-PHDIDXHHSA-N 1 2 181.239 0.891 10 0 ACAELO O=C1NC(NC2CC2)=[NH+][C@H]1C1CC1 133709990 343924953 /nfs/dbraw/zinc/92/49/53/343924953.db2.gz IXXXZLSLMJXEOO-ZETCQYMHSA-N 1 2 179.223 0.003 10 0 ACAELO CC[C@]1(C)[NH+]=C(NC(C)C)NC1=O 133694770 343924958 /nfs/dbraw/zinc/92/49/58/343924958.db2.gz XBKVFRWEDQSWJD-VIFPVBQESA-N 1 2 183.255 0.639 10 0 ACAELO CC(C)NC1=[NH+][C@@H](C(C)C)C(=O)N1 133686749 343924990 /nfs/dbraw/zinc/92/49/90/343924990.db2.gz NQWIZNSQEKEIMC-ZETCQYMHSA-N 1 2 183.255 0.495 10 0 ACAELO CC(C)NC1=[NH+][C@@](C)(C2CC2)C(=O)N1 133695009 343925073 /nfs/dbraw/zinc/92/50/73/343925073.db2.gz WVSHMFPETNUQGP-JTQLQIEISA-N 1 2 195.266 0.639 10 0 ACAELO C[C@H]1Cc2[nH]c(C[NH3+])nc2[C@@H](C)O1 133682929 343925120 /nfs/dbraw/zinc/92/51/20/343925120.db2.gz QSYUDIJPMVNLPO-NTSWFWBYSA-N 1 2 181.239 0.891 10 0 ACAELO CC(C)(C)[C@H]1[NH+]=C(NC2CC2)NC1=O 133710995 343925150 /nfs/dbraw/zinc/92/51/50/343925150.db2.gz LTFMYJYDYALSDZ-ZETCQYMHSA-N 1 2 195.266 0.639 10 0 ACAELO CC[C@H](C)[C@@H]1[NH+]=C(NC2CC2)NC1=O 133710800 343925164 /nfs/dbraw/zinc/92/51/64/343925164.db2.gz AIWWNLHYZCZNEO-XPUUQOCRSA-N 1 2 195.266 0.639 10 0 ACAELO CC[C@@H]1[NH+]=C(NC2CC2)NC1=O 133739839 343925596 /nfs/dbraw/zinc/92/55/96/343925596.db2.gz RLMNPFVTXVOMAD-LURJTMIESA-N 1 2 167.212 0.003 10 0 ACAELO O=C1NC(NC2CC2)=[NH+][C@@H]1C1CCC1 133731480 343925598 /nfs/dbraw/zinc/92/55/98/343925598.db2.gz OSUISFLTUTZZDG-MRVPVSSYSA-N 1 2 193.250 0.393 10 0 ACAELO CC(C)[C@]1(C)[NH+]=C(NC2CC2)NC1=O 133726289 343925609 /nfs/dbraw/zinc/92/56/09/343925609.db2.gz YKSLZLGSISSLSU-JTQLQIEISA-N 1 2 195.266 0.639 10 0 ACAELO CC[C@]1(C)[NH+]=C(NC2CC2)NC1=O 133734796 343925613 /nfs/dbraw/zinc/92/56/13/343925613.db2.gz YBFRPXMHWKUGDM-VIFPVBQESA-N 1 2 181.239 0.393 10 0 ACAELO CC[C@@]1(C)[NH+]=C(NC2CC2)NC1=O 133734588 343925728 /nfs/dbraw/zinc/92/57/28/343925728.db2.gz YBFRPXMHWKUGDM-SECBINFHSA-N 1 2 181.239 0.393 10 0 ACAELO O=C1NC(NC2CC2)=[NH+]C12CCC2 133743116 343925737 /nfs/dbraw/zinc/92/57/37/343925737.db2.gz YRSSJJCRCOCUBM-UHFFFAOYSA-N 1 2 179.223 0.147 10 0 ACAELO C[C@@]1(C2CC2)[NH+]=C(NC2CC2)NC1=O 133735023 343925755 /nfs/dbraw/zinc/92/57/55/343925755.db2.gz ZXVZEBKBJLEHON-JTQLQIEISA-N 1 2 193.250 0.393 10 0 ACAELO CC(C)[C@@H]1[NH+]=C(NC2CC2)NC1=O 133726659 343925781 /nfs/dbraw/zinc/92/57/81/343925781.db2.gz WFHSMUHTTLHGLH-ZETCQYMHSA-N 1 2 181.239 0.249 10 0 ACAELO CC[C@H]1[NH+]=C(NC(C)(C)C)NC1=O 133764628 343926118 /nfs/dbraw/zinc/92/61/18/343926118.db2.gz PTMIPTOKHUUCKU-ZCFIWIBFSA-N 1 2 183.255 0.639 10 0 ACAELO CC(C)(C)NC1=[NH+][C@H](C2CC2)C(=O)N1 133747975 343926121 /nfs/dbraw/zinc/92/61/21/343926121.db2.gz ZBOIGEAPZFHIMV-SSDOTTSWSA-N 1 2 195.266 0.639 10 0 ACAELO CC[C@@H]1[NH+]=C(NC(C)(C)C)NC1=O 133764821 343926205 /nfs/dbraw/zinc/92/62/05/343926205.db2.gz PTMIPTOKHUUCKU-LURJTMIESA-N 1 2 183.255 0.639 10 0 ACAELO C[C@H]1[NH+]=C(NC(C)(C)C)NC1=O 133751029 343926229 /nfs/dbraw/zinc/92/62/29/343926229.db2.gz HRXIXCQFHLLRFO-RXMQYKEDSA-N 1 2 169.228 0.249 10 0 ACAELO CC(C)(C)NC1=[NH+]C2(CCC2)C(=O)N1 133765884 343926275 /nfs/dbraw/zinc/92/62/75/343926275.db2.gz MMYSJEPLDIQHNO-UHFFFAOYSA-N 1 2 195.266 0.783 10 0 ACAELO C[C@@H]1[NH+]=C(NC(C)(C)C)NC1=O 133751248 343926331 /nfs/dbraw/zinc/92/63/31/343926331.db2.gz HRXIXCQFHLLRFO-YFKPBYRVSA-N 1 2 169.228 0.249 10 0 ACAELO CC(C)(C)NC1=[NH+]C(C)(C)C(=O)N1 133757577 343926364 /nfs/dbraw/zinc/92/63/64/343926364.db2.gz NXGKTNBLEKPJHA-UHFFFAOYSA-N 1 2 183.255 0.639 10 0 ACAELO CC[C@@]1(C)[NH+]=C(NCC(C)C)NC1=O 133782211 343926693 /nfs/dbraw/zinc/92/66/93/343926693.db2.gz ILFVNSCPFLAYEK-SNVBAGLBSA-N 1 2 197.282 0.887 10 0 ACAELO CC(C)CNC1=[NH+]C2(CCC2)C(=O)N1 133787136 343926773 /nfs/dbraw/zinc/92/67/73/343926773.db2.gz WMBUJDIGGGWEJR-UHFFFAOYSA-N 1 2 195.266 0.641 10 0 ACAELO CC(C)CNC1=[NH+][C@H](C(C)C)C(=O)N1 133778511 343926786 /nfs/dbraw/zinc/92/67/86/343926786.db2.gz BNWVAQUBMDQEIZ-MRVPVSSYSA-N 1 2 197.282 0.742 10 0 ACAELO CC(C)CNC1=[NH+][C@H](C)C(=O)N1 133772499 343926803 /nfs/dbraw/zinc/92/68/03/343926803.db2.gz WPDVXJCDIXJFFX-ZCFIWIBFSA-N 1 2 169.228 0.106 10 0 ACAELO CC(C)CNC1=[NH+][C@H](C2CC2)C(=O)N1 133769427 343926813 /nfs/dbraw/zinc/92/68/13/343926813.db2.gz YFIMVBQRQQICSQ-MRVPVSSYSA-N 1 2 195.266 0.496 10 0 ACAELO CC(C)CNC1=[NH+][C@@H](C)C(=O)N1 133772705 343926823 /nfs/dbraw/zinc/92/68/23/343926823.db2.gz WPDVXJCDIXJFFX-LURJTMIESA-N 1 2 169.228 0.106 10 0 ACAELO CC(C)CNC1=[NH+]C(C)(C)C(=O)N1 133778957 343926876 /nfs/dbraw/zinc/92/68/76/343926876.db2.gz ORYGYNRHXMNVOF-UHFFFAOYSA-N 1 2 183.255 0.496 10 0 ACAELO CC(C)CNC1=[NH+][C@@H](C2CC2)C(=O)N1 133769631 343926888 /nfs/dbraw/zinc/92/68/88/343926888.db2.gz YFIMVBQRQQICSQ-QMMMGPOBSA-N 1 2 195.266 0.496 10 0 ACAELO Nc1noc([C@@H]([NH3+])c2cccs2)n1 133889320 343928992 /nfs/dbraw/zinc/92/89/92/343928992.db2.gz MAKBHINHCOOSKX-YFKPBYRVSA-N 1 2 196.235 0.761 10 0 ACAELO CCc1nn(C)c([NH2+]N(C)C)c1N 133935949 343929624 /nfs/dbraw/zinc/92/96/24/343929624.db2.gz CHVUFJJRLSDXKN-UHFFFAOYSA-N 1 2 183.259 0.453 10 0 ACAELO CCCc1nn(C)c([NH2+]N(C)C)c1N 133931321 343929669 /nfs/dbraw/zinc/92/96/69/343929669.db2.gz KMWVZKBLYAGAFE-UHFFFAOYSA-N 1 2 197.286 0.843 10 0 ACAELO CCn1nc(C)c(N)c1[NH2+]N(C)C 133947747 343930257 /nfs/dbraw/zinc/93/02/57/343930257.db2.gz UVLSJHYYHXNXMO-UHFFFAOYSA-N 1 2 183.259 0.682 10 0 ACAELO Cc1noc(NCc2[nH]cc[nH+]2)n1 133983653 343930948 /nfs/dbraw/zinc/93/09/48/343930948.db2.gz FUIVHNGSQOKKKR-UHFFFAOYSA-N 1 2 179.183 0.713 10 0 ACAELO CN(C)[NH2+]C[C@H]1CCOC1 134060704 343932870 /nfs/dbraw/zinc/93/28/70/343932870.db2.gz TXXSDKDVUCISCI-SSDOTTSWSA-N 1 2 144.218 0.089 10 0 ACAELO CN(C)[NH2+]C[C@@H]1CCCOC1 134081824 343932913 /nfs/dbraw/zinc/93/29/13/343932913.db2.gz IUYAUBSODWKSNV-QMMMGPOBSA-N 1 2 158.245 0.479 10 0 ACAELO CN(C)[NH2+]C[C@@H]1CCOC1 134060492 343933084 /nfs/dbraw/zinc/93/30/84/343933084.db2.gz TXXSDKDVUCISCI-ZETCQYMHSA-N 1 2 144.218 0.089 10 0 ACAELO CN(C)[NH2+][C@@H]1[C@@H]2CCO[C@@H]2C1(C)C 134092379 343933385 /nfs/dbraw/zinc/93/33/85/343933385.db2.gz TUJWPQQTLQEYJB-YIZRAAEISA-N 1 2 184.283 0.866 10 0 ACAELO CN(C)[NH2+]CC1CCC1 134092784 343933422 /nfs/dbraw/zinc/93/34/22/343933422.db2.gz KSWIWOAEKJIZPI-UHFFFAOYSA-N 1 2 128.219 0.853 10 0 ACAELO CN(C)[NH2+][C@@H]1[C@H]2CCO[C@@H]2C1(C)C 134091962 343933609 /nfs/dbraw/zinc/93/36/09/343933609.db2.gz TUJWPQQTLQEYJB-HLTSFMKQSA-N 1 2 184.283 0.866 10 0 ACAELO CN(C)[NH2+]C[C@H]1CCCOC1 134082050 343933705 /nfs/dbraw/zinc/93/37/05/343933705.db2.gz IUYAUBSODWKSNV-MRVPVSSYSA-N 1 2 158.245 0.479 10 0 ACAELO CN(C)[NH2+]C1CCOCC1 134105079 343933787 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SHMAAAXPFBBSRC-NXEZZACHSA-N 1 2 183.251 0.565 10 0 ACAELO O=C1CCC[N@@H+]([C@H]2CCC[C@H]2O)C1 134118955 343933889 /nfs/dbraw/zinc/93/38/89/343933889.db2.gz SHMAAAXPFBBSRC-VHSXEESVSA-N 1 2 183.251 0.565 10 0 ACAELO O=C1CCC[N@H+]([C@H]2CCC[C@H]2O)C1 134118955 343933891 /nfs/dbraw/zinc/93/38/91/343933891.db2.gz SHMAAAXPFBBSRC-VHSXEESVSA-N 1 2 183.251 0.565 10 0 ACAELO O=C1CCC[N@@H+]([C@H]2CCC[C@@H]2O)C1 134119327 343933944 /nfs/dbraw/zinc/93/39/44/343933944.db2.gz SHMAAAXPFBBSRC-UWVGGRQHSA-N 1 2 183.251 0.565 10 0 ACAELO O=C1CCC[N@H+]([C@H]2CCC[C@@H]2O)C1 134119327 343933946 /nfs/dbraw/zinc/93/39/46/343933946.db2.gz SHMAAAXPFBBSRC-UWVGGRQHSA-N 1 2 183.251 0.565 10 0 ACAELO C[C@@H]1C[C@@H]([NH2+]N(C)C)CCO1 134120125 343933959 /nfs/dbraw/zinc/93/39/59/343933959.db2.gz BGDYPMCPWYKLSA-SFYZADRCSA-N 1 2 158.245 0.620 10 0 ACAELO C[C@@H]([C@@H](C)O)[N@@H+]1CCCC(=O)C1 134127682 343934238 /nfs/dbraw/zinc/93/42/38/343934238.db2.gz WIMCDORMZBRMMX-JGVFFNPUSA-N 1 2 171.240 0.421 10 0 ACAELO 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189.280 0.641 10 0 ACAELO COC(=O)[C@@H]1CS[C@@H](C)[C@@H](C)[NH2+]1 226829881 344515167 /nfs/dbraw/zinc/51/51/67/344515167.db2.gz VUUJLSGQDQONDY-VQVTYTSYSA-N 1 2 189.280 0.641 10 0 ACAELO COC(C)(C)C(=O)NCc1[nH]cc[nH+]1 226955226 344517832 /nfs/dbraw/zinc/51/78/32/344517832.db2.gz OLGHYFOJEQXJKD-UHFFFAOYSA-N 1 2 197.238 0.451 10 0 ACAELO C/C(=C/C(=O)[O-])C[N@@H+]1CCC[C@@H]([NH3+])C1 227042268 344520469 /nfs/dbraw/zinc/52/04/69/344520469.db2.gz RRXDLTAMLYJVKT-BZJXQOFCSA-N 1 2 198.266 0.440 10 0 ACAELO C/C(=C/C(=O)[O-])C[N@H+]1CCC[C@@H]([NH3+])C1 227042268 344520471 /nfs/dbraw/zinc/52/04/71/344520471.db2.gz RRXDLTAMLYJVKT-BZJXQOFCSA-N 1 2 198.266 0.440 10 0 ACAELO C[C@H]1CC[NH2+][C@@H]1c1ncn[nH]1 227096084 344522680 /nfs/dbraw/zinc/52/26/80/344522680.db2.gz PGBPJVFQIUTBOV-WDSKDSINSA-N 1 2 152.201 0.475 10 0 ACAELO C[C@H]1CC[NH2+][C@H]1c1ncn[nH]1 227096097 344522751 /nfs/dbraw/zinc/52/27/51/344522751.db2.gz PGBPJVFQIUTBOV-NTSWFWBYSA-N 1 2 152.201 0.475 10 0 ACAELO C[C@@H]1CC[NH2+][C@@H]1c1ncn[nH]1 227096078 344522816 /nfs/dbraw/zinc/52/28/16/344522816.db2.gz PGBPJVFQIUTBOV-RITPCOANSA-N 1 2 152.201 0.475 10 0 ACAELO C[C@@H]1CC[NH2+][C@H]1c1ncn[nH]1 227096090 344522864 /nfs/dbraw/zinc/52/28/64/344522864.db2.gz PGBPJVFQIUTBOV-PHDIDXHHSA-N 1 2 152.201 0.475 10 0 ACAELO CC(=O)C[N@@H+]1CCO[C@H]2CCC[C@H]21 227157603 344523914 /nfs/dbraw/zinc/52/39/14/344523914.db2.gz OBFLBQHAOZRKMH-ZJUUUORDSA-N 1 2 183.251 0.829 10 0 ACAELO CC(=O)C[N@H+]1CCO[C@H]2CCC[C@H]21 227157603 344523915 /nfs/dbraw/zinc/52/39/15/344523915.db2.gz OBFLBQHAOZRKMH-ZJUUUORDSA-N 1 2 183.251 0.829 10 0 ACAELO CC(=O)C[N@@H+]1CCO[C@@H]2CCC[C@H]21 227157594 344523986 /nfs/dbraw/zinc/52/39/86/344523986.db2.gz OBFLBQHAOZRKMH-NXEZZACHSA-N 1 2 183.251 0.829 10 0 ACAELO CC(=O)C[N@H+]1CCO[C@@H]2CCC[C@H]21 227157594 344523988 /nfs/dbraw/zinc/52/39/88/344523988.db2.gz OBFLBQHAOZRKMH-NXEZZACHSA-N 1 2 183.251 0.829 10 0 ACAELO C[C@H]1CC[N@H+](Cc2ncon2)[C@@H]1CO 227189849 344524460 /nfs/dbraw/zinc/52/44/60/344524460.db2.gz CZLTZCQECRFDTG-JGVFFNPUSA-N 1 2 197.238 0.272 10 0 ACAELO C[C@H]1CC[N@@H+](Cc2ncon2)[C@@H]1CO 227189849 344524462 /nfs/dbraw/zinc/52/44/62/344524462.db2.gz CZLTZCQECRFDTG-JGVFFNPUSA-N 1 2 197.238 0.272 10 0 ACAELO C[C@@H]1CC[N@H+](Cc2ncon2)[C@@H]1CO 227189845 344524489 /nfs/dbraw/zinc/52/44/89/344524489.db2.gz CZLTZCQECRFDTG-HTQZYQBOSA-N 1 2 197.238 0.272 10 0 ACAELO C[C@@H]1CC[N@@H+](Cc2ncon2)[C@@H]1CO 227189845 344524491 /nfs/dbraw/zinc/52/44/91/344524491.db2.gz CZLTZCQECRFDTG-HTQZYQBOSA-N 1 2 197.238 0.272 10 0 ACAELO CC(C)(C)[C@H]([NH3+])c1nc(C(N)=O)no1 227225731 344526114 /nfs/dbraw/zinc/52/61/14/344526114.db2.gz SPGUJJDUDKZNTM-SCSAIBSYSA-N 1 2 198.226 0.214 10 0 ACAELO CC(=O)[C@H](C)[N@H+]1C[C@@H](N(C)C)[C@H](C)C1 227231489 344526284 /nfs/dbraw/zinc/52/62/84/344526284.db2.gz KXSXRDQEQPWDGN-WCABBAIRSA-N 1 2 198.310 0.846 10 0 ACAELO CC(=O)[C@H](C)[N@@H+]1C[C@@H](N(C)C)[C@H](C)C1 227231489 344526287 /nfs/dbraw/zinc/52/62/87/344526287.db2.gz KXSXRDQEQPWDGN-WCABBAIRSA-N 1 2 198.310 0.846 10 0 ACAELO C[C@H](O)[C@H]([NH3+])c1nc([C@@H]2C[C@@H]2C)no1 227492197 344532305 /nfs/dbraw/zinc/53/23/05/344532305.db2.gz BKEMNUUPYRFGSY-YTLHQDLWSA-N 1 2 197.238 0.574 10 0 ACAELO Cc1nc(C[NH2+][C@H]2CCO[C@@H]2C)no1 227510690 344532627 /nfs/dbraw/zinc/53/26/27/344532627.db2.gz BZGQLXZESJRQMR-SVRRBLITSA-N 1 2 197.238 0.645 10 0 ACAELO Cc1nc(C[NH2+][C@H]2CCO[C@H]2C)no1 227510702 344532738 /nfs/dbraw/zinc/53/27/38/344532738.db2.gz BZGQLXZESJRQMR-XPUUQOCRSA-N 1 2 197.238 0.645 10 0 ACAELO Cc1nc(C[NH2+][C@@H]2CCO[C@H]2C)no1 227510697 344532744 /nfs/dbraw/zinc/53/27/44/344532744.db2.gz BZGQLXZESJRQMR-POYBYMJQSA-N 1 2 197.238 0.645 10 0 ACAELO Cn1c[nH+]cc1CNc1cnns1 227513311 344533091 /nfs/dbraw/zinc/53/30/91/344533091.db2.gz YIKMVFWJUWCLON-UHFFFAOYSA-N 1 2 195.251 0.884 10 0 ACAELO CC[C@@H]1[NH2+]C[C@H](C)S(=O)(=O)[C@@H]1C 227538049 344533979 /nfs/dbraw/zinc/53/39/79/344533979.db2.gz MYCHTZMYWZNKCA-RNJXMRFFSA-N 1 2 191.296 0.560 10 0 ACAELO C[C@H]1[C@@H](C)[NH2+][C@H](C)CCS1(=O)=O 227559104 344535047 /nfs/dbraw/zinc/53/50/47/344535047.db2.gz RHAXECZTWVMTPD-PRJMDXOYSA-N 1 2 191.296 0.560 10 0 ACAELO C[C@@H]1C[NH2+][C@H](C)[C@@H](C)S(=O)(=O)C1 227572440 344536066 /nfs/dbraw/zinc/53/60/66/344536066.db2.gz LHSJBPNEHBLQSF-BWZBUEFSSA-N 1 2 191.296 0.418 10 0 ACAELO C[C@@H]1[NH2+]CC[C@H](C)S(=O)(=O)[C@@H]1C 227578738 344536199 /nfs/dbraw/zinc/53/61/99/344536199.db2.gz FDIZKHGQLKMSOH-BIIVOSGPSA-N 1 2 191.296 0.560 10 0 ACAELO C[C@@H]1[NH2+]CC[C@@H](C)S(=O)(=O)[C@@H]1C 227578733 344536209 /nfs/dbraw/zinc/53/62/09/344536209.db2.gz FDIZKHGQLKMSOH-GJMOJQLCSA-N 1 2 191.296 0.560 10 0 ACAELO C[C@@H]1[NH2+]C[C@@H](C)CS(=O)(=O)[C@@H]1C 227572427 344536225 /nfs/dbraw/zinc/53/62/25/344536225.db2.gz LHSJBPNEHBLQSF-GJMOJQLCSA-N 1 2 191.296 0.418 10 0 ACAELO OCc1ccc(C[NH+]2CC(O)C2)cc1 227579443 344536644 /nfs/dbraw/zinc/53/66/44/344536644.db2.gz TVDQYLXURTUIES-UHFFFAOYSA-N 1 2 193.246 0.355 10 0 ACAELO Cn1nncc1-c1cc[nH+]c(N)c1 227663689 344543150 /nfs/dbraw/zinc/54/31/50/344543150.db2.gz GJWUBUYZZTUOAC-UHFFFAOYSA-N 1 2 175.195 0.459 10 0 ACAELO Nc1cc(SCCO)cc[nH+]1 227673651 344543576 /nfs/dbraw/zinc/54/35/76/344543576.db2.gz DDWHXQGTBRPVDR-UHFFFAOYSA-N 1 2 170.237 0.748 10 0 ACAELO COc1ccc(N)c(-n2cc[nH+]c2)n1 227776831 344547191 /nfs/dbraw/zinc/54/71/91/344547191.db2.gz XUCRVGSCVMAMRU-UHFFFAOYSA-N 1 2 190.206 0.858 10 0 ACAELO Cc1cncc([C@H]([NH3+])c2nnc[nH]2)c1 227957682 344552866 /nfs/dbraw/zinc/55/28/66/344552866.db2.gz JRSCPZHRSLAMHK-QMMMGPOBSA-N 1 2 189.222 0.556 10 0 ACAELO Cc1cncc([C@H]([NH3+])c2nc[nH]n2)c1 227957682 344552868 /nfs/dbraw/zinc/55/28/68/344552868.db2.gz JRSCPZHRSLAMHK-QMMMGPOBSA-N 1 2 189.222 0.556 10 0 ACAELO Cc1cncc([C@@H]([NH3+])c2c[nH]nn2)c1 227961654 344552885 /nfs/dbraw/zinc/55/28/85/344552885.db2.gz DRDKSRUKFRIXGB-SECBINFHSA-N 1 2 189.222 0.556 10 0 ACAELO Cc1cncc([C@@H]([NH3+])c2cnn[nH]2)c1 227961654 344552886 /nfs/dbraw/zinc/55/28/86/344552886.db2.gz DRDKSRUKFRIXGB-SECBINFHSA-N 1 2 189.222 0.556 10 0 ACAELO Cc1cncc([C@H]([NH3+])c2c[nH]nn2)c1 227961665 344552918 /nfs/dbraw/zinc/55/29/18/344552918.db2.gz DRDKSRUKFRIXGB-VIFPVBQESA-N 1 2 189.222 0.556 10 0 ACAELO Cc1cncc([C@H]([NH3+])c2cnn[nH]2)c1 227961665 344552919 /nfs/dbraw/zinc/55/29/19/344552919.db2.gz DRDKSRUKFRIXGB-VIFPVBQESA-N 1 2 189.222 0.556 10 0 ACAELO Cc1cncc([C@@H]([NH3+])c2nnc[nH]2)c1 227957672 344552943 /nfs/dbraw/zinc/55/29/43/344552943.db2.gz JRSCPZHRSLAMHK-MRVPVSSYSA-N 1 2 189.222 0.556 10 0 ACAELO Cc1cncc([C@@H]([NH3+])c2nc[nH]n2)c1 227957672 344552945 /nfs/dbraw/zinc/55/29/45/344552945.db2.gz JRSCPZHRSLAMHK-MRVPVSSYSA-N 1 2 189.222 0.556 10 0 ACAELO C[N@@H+]1CCc2nc3ncccn3c2C1 228006948 344554700 /nfs/dbraw/zinc/55/47/00/344554700.db2.gz JCCOULJBWOLPOZ-UHFFFAOYSA-N 1 2 188.234 0.717 10 0 ACAELO C[N@H+]1CCc2nc3ncccn3c2C1 228006948 344554704 /nfs/dbraw/zinc/55/47/04/344554704.db2.gz JCCOULJBWOLPOZ-UHFFFAOYSA-N 1 2 188.234 0.717 10 0 ACAELO CN1CC[N@H+](C)C[C@@H]1CC(=O)C1CC1 228091868 344557181 /nfs/dbraw/zinc/55/71/81/344557181.db2.gz YIWCWDSLMLERKW-JTQLQIEISA-N 1 2 196.294 0.601 10 0 ACAELO CN1CC[N@@H+](C)C[C@@H]1CC(=O)C1CC1 228091868 344557183 /nfs/dbraw/zinc/55/71/83/344557183.db2.gz YIWCWDSLMLERKW-JTQLQIEISA-N 1 2 196.294 0.601 10 0 ACAELO C[NH+](C)CC1N=NC(=S)N1C1CC1 228207931 344559576 /nfs/dbraw/zinc/55/95/76/344559576.db2.gz QNOQFXRQDSCVJD-UHFFFAOYSA-N 1 2 198.295 0.963 10 0 ACAELO C[NH2+][C@@]1(C(=O)[O-])CC[N@@H+]2CCCC[C@H]21 228259406 344560560 /nfs/dbraw/zinc/56/05/60/344560560.db2.gz NKWPBRLKLSWMBW-WPRPVWTQSA-N 1 2 198.266 0.287 10 0 ACAELO C[NH2+][C@@]1(C(=O)[O-])CC[N@H+]2CCCC[C@H]21 228259406 344560561 /nfs/dbraw/zinc/56/05/61/344560561.db2.gz NKWPBRLKLSWMBW-WPRPVWTQSA-N 1 2 198.266 0.287 10 0 ACAELO CC[NH2+][C@]1(CN)CC[N@@H+]2CCCC[C@H]21 228255010 344560642 /nfs/dbraw/zinc/56/06/42/344560642.db2.gz NMRMAJWZYZJQHL-QWRGUYRKSA-N 1 2 197.326 0.552 10 0 ACAELO CC[NH2+][C@]1(CN)CC[N@H+]2CCCC[C@H]21 228255010 344560643 /nfs/dbraw/zinc/56/06/43/344560643.db2.gz NMRMAJWZYZJQHL-QWRGUYRKSA-N 1 2 197.326 0.552 10 0 ACAELO CC[NH2+][C@@]1(CN)CC[N@@H+]2CCCC[C@H]21 228255001 344560694 /nfs/dbraw/zinc/56/06/94/344560694.db2.gz NMRMAJWZYZJQHL-WDEREUQCSA-N 1 2 197.326 0.552 10 0 ACAELO CC[NH2+][C@@]1(CN)CC[N@H+]2CCCC[C@H]21 228255001 344560698 /nfs/dbraw/zinc/56/06/98/344560698.db2.gz NMRMAJWZYZJQHL-WDEREUQCSA-N 1 2 197.326 0.552 10 0 ACAELO C[NH2+][C@@]1(CN)CC[N@@H+]2CCCC[C@H]21 228254981 344560714 /nfs/dbraw/zinc/56/07/14/344560714.db2.gz RTLRVOWQWSSBTK-VHSXEESVSA-N 1 2 183.299 0.162 10 0 ACAELO C[NH2+][C@@]1(CN)CC[N@H+]2CCCC[C@H]21 228254981 344560717 /nfs/dbraw/zinc/56/07/17/344560717.db2.gz RTLRVOWQWSSBTK-VHSXEESVSA-N 1 2 183.299 0.162 10 0 ACAELO C[NH2+][C@]1(CN)CC[N@@H+]2CCCC[C@H]21 228254991 344560835 /nfs/dbraw/zinc/56/08/35/344560835.db2.gz RTLRVOWQWSSBTK-UWVGGRQHSA-N 1 2 183.299 0.162 10 0 ACAELO C[NH2+][C@]1(CN)CC[N@H+]2CCCC[C@H]21 228254991 344560838 /nfs/dbraw/zinc/56/08/38/344560838.db2.gz RTLRVOWQWSSBTK-UWVGGRQHSA-N 1 2 183.299 0.162 10 0 ACAELO C[NH2+][C@]1(C(=O)[O-])CC[N@@H+]2CCCC[C@H]21 228259396 344560856 /nfs/dbraw/zinc/56/08/56/344560856.db2.gz NKWPBRLKLSWMBW-WCBMZHEXSA-N 1 2 198.266 0.287 10 0 ACAELO C[NH2+][C@]1(C(=O)[O-])CC[N@H+]2CCCC[C@H]21 228259396 344560858 /nfs/dbraw/zinc/56/08/58/344560858.db2.gz NKWPBRLKLSWMBW-WCBMZHEXSA-N 1 2 198.266 0.287 10 0 ACAELO CC[C@H](C)N1C(=O)[C@H](C)[NH2+][C@H]1C 228278912 344561249 /nfs/dbraw/zinc/56/12/49/344561249.db2.gz XMOLYBHSNIZWDT-BIIVOSGPSA-N 1 2 170.256 0.951 10 0 ACAELO C[C@@H]1[NH2+][C@H](C)N([C@@H]2C[C@H]2C)C1=O 228422677 344561845 /nfs/dbraw/zinc/56/18/45/344561845.db2.gz HGALXKMQALRLMP-VGRMVHKJSA-N 1 2 168.240 0.561 10 0 ACAELO C[C@@H]1[NH2+][C@H](C)N([C@H]2C[C@H]2C)C1=O 228422661 344561809 /nfs/dbraw/zinc/56/18/09/344561809.db2.gz HGALXKMQALRLMP-KVPKETBZSA-N 1 2 168.240 0.561 10 0 ACAELO C[C@@H]1[NH2+][C@H](C)N([C@@H]2C[C@@H]2C)C1=O 228422686 344561892 /nfs/dbraw/zinc/56/18/92/344561892.db2.gz HGALXKMQALRLMP-DKXJUACHSA-N 1 2 168.240 0.561 10 0 ACAELO C[C@@H]1[NH2+][C@H](C)N([C@H]2C[C@@H]2C)C1=O 228422671 344561967 /nfs/dbraw/zinc/56/19/67/344561967.db2.gz HGALXKMQALRLMP-XAMCCFCMSA-N 1 2 168.240 0.561 10 0 ACAELO C[C@@H]([NH2+][C@@H]1CCN(C)C1)C(F)F 228509522 344562939 /nfs/dbraw/zinc/56/29/39/344562939.db2.gz KMTGQVBSXSENSO-RNFRBKRXSA-N 1 2 178.226 0.934 10 0 ACAELO C[C@H]([NH2+]C1CC(O)C1)C(F)F 228515879 344562960 /nfs/dbraw/zinc/56/29/60/344562960.db2.gz HZKBDBMCOFYRFD-KXGSVCODSA-N 1 2 165.183 0.753 10 0 ACAELO C[C@@H]([NH2+]C1CC(O)C1)C(F)F 228515873 344562973 /nfs/dbraw/zinc/56/29/73/344562973.db2.gz HZKBDBMCOFYRFD-IISSFJTQSA-N 1 2 165.183 0.753 10 0 ACAELO C[C@H]([NH2+][C@H]1CCN(C)C1)C(F)F 228509537 344563017 /nfs/dbraw/zinc/56/30/17/344563017.db2.gz KMTGQVBSXSENSO-BQBZGAKWSA-N 1 2 178.226 0.934 10 0 ACAELO C[C@@H]([NH2+][C@H]1CCN(C)C1)C(F)F 228509533 344563290 /nfs/dbraw/zinc/56/32/90/344563290.db2.gz KMTGQVBSXSENSO-RQJHMYQMSA-N 1 2 178.226 0.934 10 0 ACAELO C[C@H]([NH2+][C@@H]1CCN(C)C1)C(F)F 228509528 344563351 /nfs/dbraw/zinc/56/33/51/344563351.db2.gz KMTGQVBSXSENSO-NKWVEPMBSA-N 1 2 178.226 0.934 10 0 ACAELO O=C1C[NH2+]CN1C[C@H]1CCSC1 228628651 344564744 /nfs/dbraw/zinc/56/47/44/344564744.db2.gz MPFPRKKUASNMRP-SSDOTTSWSA-N 1 2 186.280 0.129 10 0 ACAELO O=C1C[NH2+]CN1C[C@@H]1CCSC1 228628644 344564939 /nfs/dbraw/zinc/56/49/39/344564939.db2.gz MPFPRKKUASNMRP-ZETCQYMHSA-N 1 2 186.280 0.129 10 0 ACAELO OCC(F)(F)C[NH+]1CCCC1 228640434 344565328 /nfs/dbraw/zinc/56/53/28/344565328.db2.gz VCEMHDAIKVSBMB-UHFFFAOYSA-N 1 2 165.183 0.710 10 0 ACAELO C[C@@H]1[NH2+][C@H](C)N(C[C@H]2C[C@@H]2C)C1=O 228775602 344567763 /nfs/dbraw/zinc/56/77/63/344567763.db2.gz PARZZWLVQAQIOT-XSPKLOCKSA-N 1 2 182.267 0.809 10 0 ACAELO C[C@@H]1[NH2+]CN(C[C@@H]2C[C@H]2C)C1=O 228775806 344567769 /nfs/dbraw/zinc/56/77/69/344567769.db2.gz MLUUMZBABODYCZ-CSMHCCOUSA-N 1 2 168.240 0.420 10 0 ACAELO C[C@@H]1[NH2+]CN(C[C@@H]2C[C@@H]2C)C1=O 228775817 344567780 /nfs/dbraw/zinc/56/77/80/344567780.db2.gz MLUUMZBABODYCZ-FXQIFTODSA-N 1 2 168.240 0.420 10 0 ACAELO C[C@@H]1[NH2+][C@H](C)N(C[C@@H]2C[C@@H]2C)C1=O 228775620 344567892 /nfs/dbraw/zinc/56/78/92/344567892.db2.gz PARZZWLVQAQIOT-JBDRJPRFSA-N 1 2 182.267 0.809 10 0 ACAELO C[C@@H]1[NH2+]CN(C[C@H]2C[C@H]2C)C1=O 228775789 344567900 /nfs/dbraw/zinc/56/79/00/344567900.db2.gz MLUUMZBABODYCZ-GJMOJQLCSA-N 1 2 168.240 0.420 10 0 ACAELO CC1([N@@H+]2CCC(=O)C2)CC1 228866806 344571557 /nfs/dbraw/zinc/57/15/57/344571557.db2.gz QNRRERIHRPACFV-UHFFFAOYSA-N 1 2 139.198 0.814 10 0 ACAELO CC1([N@H+]2CCC(=O)C2)CC1 228866806 344571559 /nfs/dbraw/zinc/57/15/59/344571559.db2.gz QNRRERIHRPACFV-UHFFFAOYSA-N 1 2 139.198 0.814 10 0 ACAELO CC(=O)[C@H](C)[N@@H+]1CCCN(C)C(=O)C1 228939039 344576672 /nfs/dbraw/zinc/57/66/72/344576672.db2.gz VYKWDPQQBWWVDU-QMMMGPOBSA-N 1 2 198.266 0.128 10 0 ACAELO CC(=O)[C@H](C)[N@H+]1CCCN(C)C(=O)C1 228939039 344576673 /nfs/dbraw/zinc/57/66/73/344576673.db2.gz VYKWDPQQBWWVDU-QMMMGPOBSA-N 1 2 198.266 0.128 10 0 ACAELO CC(=O)[C@@H](C)[N@@H+]1CCCN(C)C(=O)C1 228939025 344576930 /nfs/dbraw/zinc/57/69/30/344576930.db2.gz VYKWDPQQBWWVDU-MRVPVSSYSA-N 1 2 198.266 0.128 10 0 ACAELO CC(=O)[C@@H](C)[N@H+]1CCCN(C)C(=O)C1 228939025 344576933 /nfs/dbraw/zinc/57/69/33/344576933.db2.gz VYKWDPQQBWWVDU-MRVPVSSYSA-N 1 2 198.266 0.128 10 0 ACAELO CCC(=O)C[N@@H+]1CCCN(C)C(=O)C1 228938245 344577061 /nfs/dbraw/zinc/57/70/61/344577061.db2.gz QAUZVXACMYPOIS-UHFFFAOYSA-N 1 2 198.266 0.130 10 0 ACAELO CCC(=O)C[N@H+]1CCCN(C)C(=O)C1 228938245 344577063 /nfs/dbraw/zinc/57/70/63/344577063.db2.gz QAUZVXACMYPOIS-UHFFFAOYSA-N 1 2 198.266 0.130 10 0 ACAELO CC1(Nc2cc(N)[nH+]c(N)n2)CC1 228948806 344577532 /nfs/dbraw/zinc/57/75/32/344577532.db2.gz FXQOZGTULLFJJH-UHFFFAOYSA-N 1 2 179.227 0.605 10 0 ACAELO CC1(Nc2cc(N)nc(N)[nH+]2)CC1 228948806 344577534 /nfs/dbraw/zinc/57/75/34/344577534.db2.gz FXQOZGTULLFJJH-UHFFFAOYSA-N 1 2 179.227 0.605 10 0 ACAELO Cn1cc[nH+]c1[C@@H](NN)C1CCC1 228993443 344578968 /nfs/dbraw/zinc/57/89/68/344578968.db2.gz QCIOLGVGNCJNGW-QMMMGPOBSA-N 1 2 180.255 0.725 10 0 ACAELO Cn1cc[nH+]c1[C@H](NN)C1CCC1 228993452 344579135 /nfs/dbraw/zinc/57/91/35/344579135.db2.gz QCIOLGVGNCJNGW-MRVPVSSYSA-N 1 2 180.255 0.725 10 0 ACAELO C[C@@H]1[NH2+]CN([C@H]2CC[C@@H](C)C2)C1=O 229063373 344581109 /nfs/dbraw/zinc/58/11/09/344581109.db2.gz MHOYOGYSQCIEOY-VGMNWLOBSA-N 1 2 182.267 0.953 10 0 ACAELO C[C@@H]1[NH2+]CN([C@@H]2CC[C@@H](C)C2)C1=O 229063397 344581130 /nfs/dbraw/zinc/58/11/30/344581130.db2.gz MHOYOGYSQCIEOY-HRDYMLBCSA-N 1 2 182.267 0.953 10 0 ACAELO c1n[nH]c([C@@H]2[NH2+]C[C@H]3CCC[C@@H]32)n1 229193158 344585228 /nfs/dbraw/zinc/58/52/28/344585228.db2.gz JRSMCAQVWQKABA-GJMOJQLCSA-N 1 2 178.239 0.865 10 0 ACAELO c1n[nH]c([C@@H]2[NH2+]C[C@@H]3CCC[C@@H]32)n1 229193137 344585275 /nfs/dbraw/zinc/58/52/75/344585275.db2.gz JRSMCAQVWQKABA-BIIVOSGPSA-N 1 2 178.239 0.865 10 0 ACAELO C[S@@](=O)CCNc1c[nH+]cc(N)c1 229300280 344590364 /nfs/dbraw/zinc/59/03/64/344590364.db2.gz RFCFGNALQQQZHS-CYBMUJFWSA-N 1 2 199.279 0.454 10 0 ACAELO Fc1cc(NCc2[nH]cc[nH+]2)ncn1 229309015 344590995 /nfs/dbraw/zinc/59/09/95/344590995.db2.gz MBYMANGQQFFAKJ-UHFFFAOYSA-N 1 2 193.185 0.951 10 0 ACAELO CO[C@H](C)[C@@]1(C)COC(N)=[NH+]1 229433213 344595358 /nfs/dbraw/zinc/59/53/58/344595358.db2.gz MPTCPWJSFHQADN-IYSWYEEDSA-N 1 2 158.201 0.125 10 0 ACAELO CO[C@@H](C)[C@@]1(C)COC(N)=[NH+]1 229433205 344595394 /nfs/dbraw/zinc/59/53/94/344595394.db2.gz MPTCPWJSFHQADN-CAHLUQPWSA-N 1 2 158.201 0.125 10 0 ACAELO CO[C@H](C)[C@]1(C)COC(N)=[NH+]1 229433232 344595398 /nfs/dbraw/zinc/59/53/98/344595398.db2.gz MPTCPWJSFHQADN-VDTYLAMSSA-N 1 2 158.201 0.125 10 0 ACAELO CO[C@@H](C)[C@]1(C)COC(N)=[NH+]1 229433221 344595441 /nfs/dbraw/zinc/59/54/41/344595441.db2.gz MPTCPWJSFHQADN-FSPLSTOPSA-N 1 2 158.201 0.125 10 0 ACAELO C[C@@]1([N@@H+]2CCC(=O)C2)CCOC1 229466697 344596776 /nfs/dbraw/zinc/59/67/76/344596776.db2.gz BYQBESWNQOIFNZ-SECBINFHSA-N 1 2 169.224 0.440 10 0 ACAELO C[C@@]1([N@H+]2CCC(=O)C2)CCOC1 229466697 344596777 /nfs/dbraw/zinc/59/67/77/344596777.db2.gz BYQBESWNQOIFNZ-SECBINFHSA-N 1 2 169.224 0.440 10 0 ACAELO C[C@@H]1C[N@H+](CCF)CCC1=O 229506035 344598926 /nfs/dbraw/zinc/59/89/26/344598926.db2.gz WXULGMCRSIPOGW-SSDOTTSWSA-N 1 2 159.204 0.867 10 0 ACAELO C[C@@H]1C[N@@H+](CCF)CCC1=O 229506035 344598927 /nfs/dbraw/zinc/59/89/27/344598927.db2.gz WXULGMCRSIPOGW-SSDOTTSWSA-N 1 2 159.204 0.867 10 0 ACAELO CNC(=O)[C@H](C)[N@@H+]1CCC(=O)[C@@H](C)C1 229512088 344599356 /nfs/dbraw/zinc/59/93/56/344599356.db2.gz YCSGGWFHPMSJPW-YUMQZZPRSA-N 1 2 198.266 0.032 10 0 ACAELO CNC(=O)[C@H](C)[N@H+]1CCC(=O)[C@@H](C)C1 229512088 344599357 /nfs/dbraw/zinc/59/93/57/344599357.db2.gz YCSGGWFHPMSJPW-YUMQZZPRSA-N 1 2 198.266 0.032 10 0 ACAELO CNC(=O)[C@@H](C)[N@@H+]1CCC(=O)[C@@H](C)C1 229512077 344599377 /nfs/dbraw/zinc/59/93/77/344599377.db2.gz YCSGGWFHPMSJPW-JGVFFNPUSA-N 1 2 198.266 0.032 10 0 ACAELO CNC(=O)[C@@H](C)[N@H+]1CCC(=O)[C@@H](C)C1 229512077 344599379 /nfs/dbraw/zinc/59/93/79/344599379.db2.gz 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CC(=O)[C@@H](C)[N@H+]1CCC(=O)[C@@H](C)C1 229541098 344601836 /nfs/dbraw/zinc/60/18/36/344601836.db2.gz QYHBFPPGMOEGCT-JGVFFNPUSA-N 1 2 183.251 0.875 10 0 ACAELO CC(=O)[C@H](C)[N@@H+]1CCC(=O)[C@@H](C)C1 229541112 344601854 /nfs/dbraw/zinc/60/18/54/344601854.db2.gz QYHBFPPGMOEGCT-YUMQZZPRSA-N 1 2 183.251 0.875 10 0 ACAELO CC(=O)[C@H](C)[N@H+]1CCC(=O)[C@@H](C)C1 229541112 344601855 /nfs/dbraw/zinc/60/18/55/344601855.db2.gz QYHBFPPGMOEGCT-YUMQZZPRSA-N 1 2 183.251 0.875 10 0 ACAELO NN[C@H](c1[nH]cc[nH+]1)c1ccco1 229602246 344607095 /nfs/dbraw/zinc/60/70/95/344607095.db2.gz MLLZPUGQZDVYSM-ZETCQYMHSA-N 1 2 178.195 0.555 10 0 ACAELO NN[C@@H](c1[nH]cc[nH+]1)C1CCC1 229608684 344607340 /nfs/dbraw/zinc/60/73/40/344607340.db2.gz LZERETYCPWRAHT-SSDOTTSWSA-N 1 2 166.228 0.714 10 0 ACAELO C[C@@H]([NH2+]N(C)C)[C@H]1CCOC1 229643100 344608519 /nfs/dbraw/zinc/60/85/19/344608519.db2.gz GPYZOVHWVYEWQI-SFYZADRCSA-N 1 2 158.245 0.478 10 0 ACAELO C[C@H]([NH2+]N(C)C)[C@H]1CCOC1 229643106 344608524 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300720671 344983256 /nfs/dbraw/zinc/98/32/56/344983256.db2.gz CHNFSSVWAVUBNI-QMMMGPOBSA-N 1 2 182.223 0.412 10 0 ACAELO OCc1cn(C[C@H]2CCOC2)c[nH+]1 300720670 344983456 /nfs/dbraw/zinc/98/34/56/344983456.db2.gz CHNFSSVWAVUBNI-MRVPVSSYSA-N 1 2 182.223 0.412 10 0 ACAELO OCc1cn(-c2[nH]cc[nH+]2)cn1 300735574 344984775 /nfs/dbraw/zinc/98/47/75/344984775.db2.gz KYFCKQNQJRPXJG-UHFFFAOYSA-N 1 2 164.168 0.088 10 0 ACAELO CCc1noc(C[N@H+](C)CCCO)n1 300746232 344987087 /nfs/dbraw/zinc/98/70/87/344987087.db2.gz UBURCIFEPXBXRF-UHFFFAOYSA-N 1 2 199.254 0.446 10 0 ACAELO CCc1noc(C[N@@H+](C)CCCO)n1 300746232 344987092 /nfs/dbraw/zinc/98/70/92/344987092.db2.gz UBURCIFEPXBXRF-UHFFFAOYSA-N 1 2 199.254 0.446 10 0 ACAELO C[NH+](C)Cc1ncc(N)c(C2CC2)n1 300749758 344988066 /nfs/dbraw/zinc/98/80/66/344988066.db2.gz QUOCVCMFWRPBCG-UHFFFAOYSA-N 1 2 192.266 0.998 10 0 ACAELO CCn1nncc1C1(F)C[NH2+]C1 300751680 344988654 /nfs/dbraw/zinc/98/86/54/344988654.db2.gz HDHXVEKAOKSYFH-UHFFFAOYSA-N 1 2 170.191 0.066 10 0 ACAELO 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345019000 /nfs/dbraw/zinc/01/90/00/345019000.db2.gz PHNYYCFQUFEUTQ-UHFFFAOYSA-N 1 2 178.199 0.150 10 0 ACAELO Cc1cc(CO)nc(-n2cc[nH+]c2)n1 300982428 345021614 /nfs/dbraw/zinc/02/16/14/345021614.db2.gz YVCHCPFRZLHYJK-UHFFFAOYSA-N 1 2 190.206 0.463 10 0 ACAELO Cn1nncc1NCc1c[nH+]c[nH]1 300987530 345021983 /nfs/dbraw/zinc/02/19/83/345021983.db2.gz SYMLIHDCYMQSCR-UHFFFAOYSA-N 1 2 178.199 0.150 10 0 ACAELO Cn1nncc1NCc1c[nH]c[nH+]1 300987530 345021984 /nfs/dbraw/zinc/02/19/84/345021984.db2.gz SYMLIHDCYMQSCR-UHFFFAOYSA-N 1 2 178.199 0.150 10 0 ACAELO Cc1nc(NC2CC2)c(CO)c[nH+]1 300984840 345022042 /nfs/dbraw/zinc/02/20/42/345022042.db2.gz ZDGQZERSIMFVQG-UHFFFAOYSA-N 1 2 179.223 0.852 10 0 ACAELO O=C1C[NH2+]CCN1c1cncc(F)c1 300998444 345023650 /nfs/dbraw/zinc/02/36/50/345023650.db2.gz XDFBNMURWJYHFS-UHFFFAOYSA-N 1 2 195.197 0.157 10 0 ACAELO Cc1cnc(C[NH+](C)C)nc1CO 301007371 345025170 /nfs/dbraw/zinc/02/51/70/345025170.db2.gz ZDWROQBQIIWEHY-UHFFFAOYSA-N 1 2 181.239 0.339 10 0 ACAELO 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301050313 345034934 /nfs/dbraw/zinc/03/49/34/345034934.db2.gz ZWIJBGLCONGAAX-VIFPVBQESA-N 1 2 198.222 0.106 10 0 ACAELO CC(C)[N@H+]1CC[C@@]2(C1)OC(=O)NC2=O 301050313 345034938 /nfs/dbraw/zinc/03/49/38/345034938.db2.gz ZWIJBGLCONGAAX-VIFPVBQESA-N 1 2 198.222 0.106 10 0 ACAELO S=C1N=NC(Cn2cc[nH+]c2)N1 306147948 345036362 /nfs/dbraw/zinc/03/63/62/345036362.db2.gz AIHQKMYXFODLRN-UHFFFAOYSA-N 1 2 181.224 0.338 10 0 ACAELO Cn1c[nH+]cc1CNc1nnco1 306149408 345038658 /nfs/dbraw/zinc/03/86/58/345038658.db2.gz AGPUWANKPVNSDH-UHFFFAOYSA-N 1 2 179.183 0.415 10 0 ACAELO CSCCNc1nc(C)[nH+]c(N)n1 306150500 345039764 /nfs/dbraw/zinc/03/97/64/345039764.db2.gz CSOBGVZCMQOJCF-UHFFFAOYSA-N 1 2 199.283 0.537 10 0 ACAELO CSCCNc1nc(N)nc(C)[nH+]1 306150500 345039766 /nfs/dbraw/zinc/03/97/66/345039766.db2.gz CSOBGVZCMQOJCF-UHFFFAOYSA-N 1 2 199.283 0.537 10 0 ACAELO O=C(C[NH+]1CCC1)Nc1cc[nH]n1 306152268 345042690 /nfs/dbraw/zinc/04/26/90/345042690.db2.gz AKHDTZCRJXLTOK-UHFFFAOYSA-N 1 2 180.211 0.054 10 0 ACAELO 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C[C@@H]1C[NH2+][C@@H](c2cn(C)nn2)S1 307151623 345844623 /nfs/dbraw/zinc/84/46/23/345844623.db2.gz DZUQSYHVJSCKHD-IYSWYEEDSA-N 1 2 184.268 0.539 10 0 ACAELO NNc1ncc2c([nH+]1)[C@@H]1C[C@@H]1C2 307152793 345845920 /nfs/dbraw/zinc/84/59/20/345845920.db2.gz ZBJHRXIUAVMCOL-UJURSFKZSA-N 1 2 162.196 0.422 10 0 ACAELO C[NH+]1CC(Nc2cc(Cl)ncn2)C1 307155084 345847002 /nfs/dbraw/zinc/84/70/02/345847002.db2.gz LSKQLZLZOMBIRX-UHFFFAOYSA-N 1 2 198.657 0.856 10 0 ACAELO CC(C)NC(=O)C(F)(F)C[NH3+] 307154854 345847097 /nfs/dbraw/zinc/84/70/97/345847097.db2.gz LOWPPPBCXZEHHK-UHFFFAOYSA-N 1 2 166.171 0.105 10 0 ACAELO CC[C@H](C)C(=O)NC1(C)C[NH+](C)C1 307156516 345848225 /nfs/dbraw/zinc/84/82/25/345848225.db2.gz XCTZMUNPSVLBEB-QMMMGPOBSA-N 1 2 184.283 0.853 10 0 ACAELO CC[C@@H](C)C(=O)NC1(C)C[NH+](C)C1 307156514 345848272 /nfs/dbraw/zinc/84/82/72/345848272.db2.gz XCTZMUNPSVLBEB-MRVPVSSYSA-N 1 2 184.283 0.853 10 0 ACAELO C[NH+]1CC(Nc2ccncn2)C1 307157228 345849047 /nfs/dbraw/zinc/84/90/47/345849047.db2.gz 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