smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=O)CC[NH2+]c1ccc(N)cc1 44990495 572497271 /nfs/dbraw/zinc/49/72/71/572497271.db2.gz RMCJENNMPMGUKW-UHFFFAOYSA-N 1 2 193.250 0.817 10 10 ACCELO CC[C@]([NH3+])(O)c1cc(C=O)ccc1O 238296854 573163889 /nfs/dbraw/zinc/16/38/89/573163889.db2.gz XDPBSVLLQWGDOM-JTQLQIEISA-N 1 2 195.218 0.719 10 10 ACCELO C[C@H](O)[C@H](O)C[NH2+]c1ccc(N)cc1 717341900 573305907 /nfs/dbraw/zinc/30/59/07/573305907.db2.gz AMCFBLDEDXJWQA-OIBJUYFYSA-N 1 2 196.250 0.422 10 10 ACCELO NC(=O)NCC[NH2+]c1ccc(N)cc1 116321202 573258233 /nfs/dbraw/zinc/25/82/33/573258233.db2.gz HCIMVGCCCGSDQC-UHFFFAOYSA-N 1 2 194.238 0.349 10 10 ACCELO C[NH2+][C@@H](CO)c1ccc(S)cc1O 238369717 573368834 /nfs/dbraw/zinc/36/88/34/573368834.db2.gz BUGLTCAABWZMQY-QMMMGPOBSA-N 1 2 199.275 0.934 10 10 ACCELO [NH3+]CC(=O)c1cc(O)c(O)c(F)c1 258070231 573616817 /nfs/dbraw/zinc/61/68/17/573616817.db2.gz MEXYLUIBESNGAM-UHFFFAOYSA-N 1 2 185.154 0.378 10 10 ACCELO C[C@](O)(CO)C[NH2+]c1ccc(N)cc1 85252750 574019806 /nfs/dbraw/zinc/01/98/06/574019806.db2.gz QKGHCRLPSRTNHY-SNVBAGLBSA-N 1 2 196.250 0.424 10 10 ACCELO C[C@@](O)(CO)C[NH2+]c1ccc(N)cc1 85252752 574019919 /nfs/dbraw/zinc/01/99/19/574019919.db2.gz QKGHCRLPSRTNHY-JTQLQIEISA-N 1 2 196.250 0.424 10 10 ACCELO COc1cc([N+](=O)[O-])cc(C[NH3+])c1O 107720771 571806299 /nfs/dbraw/zinc/80/62/99/571806299.db2.gz HXZPOEUKPRLFLL-UHFFFAOYSA-N 1 2 198.178 0.768 10 10 ACCELO CC(C)(N)/N=N/C(C)(C)[NH3+] 5357313 571838467 /nfs/dbraw/zinc/83/84/67/571838467.db2.gz PSMAFHYZQLOGMG-MDZDMXLPSA-N 1 2 144.222 0.828 10 10 ACCELO [NH3+]CC(=O)c1cc(O)c(O)cc1F 38810481 571857710 /nfs/dbraw/zinc/85/77/10/571857710.db2.gz LEDRGKZOYUALPS-UHFFFAOYSA-N 1 2 185.154 0.378 10 10 ACCELO [NH3+]CC(=O)c1ccc(O)c(O)c1F 38810482 571857667 /nfs/dbraw/zinc/85/76/67/571857667.db2.gz VQYDEYDORJVIQI-UHFFFAOYSA-N 1 2 185.154 0.378 10 10 ACCELO COC(=O)[C@@H]([NH3+])c1cc(O)ccc1O 40771738 571960155 /nfs/dbraw/zinc/96/01/55/571960155.db2.gz PQTIIODNECGPIB-QMMMGPOBSA-N 1 2 197.190 0.271 10 10 ACCELO COC(=O)[C@H]([NH3+])c1cc(O)ccc1O 13910305 571997065 /nfs/dbraw/zinc/99/70/65/571997065.db2.gz PQTIIODNECGPIB-MRVPVSSYSA-N 1 2 197.190 0.271 10 10 ACCELO C[NH2+][C@@H]1CNC2=C(C(=O)CS2)C1=O 74238012 572441898 /nfs/dbraw/zinc/44/18/98/572441898.db2.gz XBKRDNKTAPUJHY-SCSAIBSYSA-N 1 2 198.247 0.650 10 10 ACCELO C[NH2+][C@H]1CNC2=C(C(=O)CS2)C1=O 74238013 572444002 /nfs/dbraw/zinc/44/40/02/572444002.db2.gz XBKRDNKTAPUJHY-BYPYZUCNSA-N 1 2 198.247 0.650 10 10 ACCELO CC(C)(Nc1ccc([NH3+])cc1)C(N)=O 45106129 572506299 /nfs/dbraw/zinc/50/62/99/572506299.db2.gz WDNRALBPRDVGRA-UHFFFAOYSA-N 1 2 193.250 0.945 10 10 ACCELO [NH3+][C@H](CO)c1ccc2ocnc2c1O 214761012 572701951 /nfs/dbraw/zinc/70/19/51/572701951.db2.gz GPXAZXLRIAYMNT-ZCFIWIBFSA-N 1 2 194.190 0.526 10 10 ACCELO [NH3+][C@@H](CO)c1ccc2ncoc2c1O 214761179 572702954 /nfs/dbraw/zinc/70/29/54/572702954.db2.gz ZGOITLGSCQZFMJ-LURJTMIESA-N 1 2 194.190 0.526 10 10 ACCELO [NH3+][C@@H](CO)c1ccc2ocnc2c1O 214761061 572703540 /nfs/dbraw/zinc/70/35/40/572703540.db2.gz GPXAZXLRIAYMNT-LURJTMIESA-N 1 2 194.190 0.526 10 10 ACCELO [NH3+][C@H](CO)c1ccc2ncoc2c1O 214761125 572703977 /nfs/dbraw/zinc/70/39/77/572703977.db2.gz ZGOITLGSCQZFMJ-ZCFIWIBFSA-N 1 2 194.190 0.526 10 10 ACCELO [NH3+][C@H](CCCO)c1cc(O)[nH]c(=O)c1 713755566 572792555 /nfs/dbraw/zinc/79/25/55/572792555.db2.gz XVIOFPIBUJGYCY-SSDOTTSWSA-N 1 2 198.222 0.265 10 10 ACCELO [NH3+][C@@H](CCCO)c1cc(O)[nH]c(=O)c1 713755567 572795791 /nfs/dbraw/zinc/79/57/91/572795791.db2.gz XVIOFPIBUJGYCY-ZETCQYMHSA-N 1 2 198.222 0.265 10 10 ACCELO OCCn1c[nH+]c2cc(O)c(O)cc21 77019105 573044174 /nfs/dbraw/zinc/04/41/74/573044174.db2.gz NYVHEZDMFLAMBQ-UHFFFAOYSA-N 1 2 194.190 0.440 10 10 ACCELO COC(=O)/N=N/C(C)(C)[NH3+] 104635861 573097189 /nfs/dbraw/zinc/09/71/89/573097189.db2.gz MYCYZJFHONNOMQ-BQYQJAHWSA-N 1 2 145.162 0.900 10 10 ACCELO CC[C@@H]([NH3+])c1cc(O)[nH]c(=O)c1 238276510 573098468 /nfs/dbraw/zinc/09/84/68/573098468.db2.gz GTNRJBCYKZTRGN-ZCFIWIBFSA-N 1 2 168.196 0.903 10 10 ACCELO COC(=O)/N=N/[C@@H](C)[NH3+] 104632566 573099567 /nfs/dbraw/zinc/09/95/67/573099567.db2.gz SPNNXDNOUGTLEV-DEGVGHJYSA-N 1 2 131.135 0.510 10 10 ACCELO CC[C@@]([NH3+])(O)c1cc(C=O)ccc1O 238302795 573197068 /nfs/dbraw/zinc/19/70/68/573197068.db2.gz XDPBSVLLQWGDOM-SNVBAGLBSA-N 1 2 195.218 0.719 10 10 ACCELO [NH3+]CC(=O)c1c(F)ccc(O)c1O 257969010 573203739 /nfs/dbraw/zinc/20/37/39/573203739.db2.gz CQBAMUAJDXKDOH-UHFFFAOYSA-N 1 2 185.154 0.378 10 10 ACCELO C[NH+](C)Cc1c(O)ccc2[nH]nnc12 238329530 573272754 /nfs/dbraw/zinc/27/27/54/573272754.db2.gz NGNWDOOHZRTISF-UHFFFAOYSA-N 1 2 192.222 0.725 10 10 ACCELO COc1ccc(C[NH2+]CNN)cc1C 259066185 573282145 /nfs/dbraw/zinc/28/21/45/573282145.db2.gz LHTTVAOOVSSAMJ-UHFFFAOYSA-N 1 2 195.266 0.514 10 10 ACCELO C[NH2+]c1c(O)c(O)c(O)c(O)c1O 238324555 573285858 /nfs/dbraw/zinc/28/58/58/573285858.db2.gz GPPKILBPMFTNIE-UHFFFAOYSA-N 1 2 187.151 0.256 10 10 ACCELO C[C@@H](O)[C@H](O)C[NH2+]c1ccc(N)cc1 717341899 573301586 /nfs/dbraw/zinc/30/15/86/573301586.db2.gz AMCFBLDEDXJWQA-GMSGAONNSA-N 1 2 196.250 0.422 10 10 ACCELO C[C@@H](O)[C@@H](O)C[NH2+]c1ccc(N)cc1 717341901 573305148 /nfs/dbraw/zinc/30/51/48/573305148.db2.gz AMCFBLDEDXJWQA-XCBNKYQSSA-N 1 2 196.250 0.422 10 10 ACCELO N#[N+]C1=C2C=C(F)CC=C2NC1=O 117653959 573360113 /nfs/dbraw/zinc/36/01/13/573360113.db2.gz YRPFQVYBQRBZCM-UHFFFAOYSA-N 1 2 177.138 0.797 10 10 ACCELO COC[C@@H]([NH3+])c1cc(O)[nH]c(=O)c1 238377575 573388328 /nfs/dbraw/zinc/38/83/28/573388328.db2.gz RVJAKMLGNATDOO-ZCFIWIBFSA-N 1 2 184.195 0.139 10 10 ACCELO C[C@H]([NH3+])c1cc(O)[nH]c(=O)c1 238423357 573516181 /nfs/dbraw/zinc/51/61/81/573516181.db2.gz YQHBXDATFUOLRQ-BYPYZUCNSA-N 1 2 154.169 0.513 10 10 ACCELO C[C@@H]([NH3+])c1cc(O)[nH]c(=O)c1 238425261 573525519 /nfs/dbraw/zinc/52/55/19/573525519.db2.gz YQHBXDATFUOLRQ-SCSAIBSYSA-N 1 2 154.169 0.513 10 10 ACCELO O=CC1C(=O)N[C@@H]2c3[nH+]c[nH]c3C[C@@H]12 308627915 573551599 /nfs/dbraw/zinc/55/15/99/573551599.db2.gz PPKJWGAOEIEZPO-FMAYASMNSA-N 1 2 191.190 0.195 10 10 ACCELO O=CC1C(=O)N[C@@H]2c3[nH]c[nH+]c3C[C@@H]12 308627915 573551604 /nfs/dbraw/zinc/55/16/04/573551604.db2.gz PPKJWGAOEIEZPO-FMAYASMNSA-N 1 2 191.190 0.195 10 10 ACCELO NC(=[NH2+])c1cccc(O)c1O 145104865 573558464 /nfs/dbraw/zinc/55/84/64/573558464.db2.gz DXQAYKILNGQAEB-UHFFFAOYSA-N 1 2 152.153 0.382 10 10 ACCELO C[C@@]([NH3+])(CO)c1ccc(S)cc1O 238445764 573570655 /nfs/dbraw/zinc/57/06/55/573570655.db2.gz XEUUALXHPYDALR-SECBINFHSA-N 1 2 199.275 0.847 10 10 ACCELO C[C@@]([NH3+])(CO)c1cc(S)ccc1O 238440613 573582210 /nfs/dbraw/zinc/58/22/10/573582210.db2.gz HJKGUZNMAIZUSO-SECBINFHSA-N 1 2 199.275 0.847 10 10 ACCELO C[C@@]([NH3+])(O)c1cc(C=O)ccc1O 238456775 573600329 /nfs/dbraw/zinc/60/03/29/573600329.db2.gz OAJAJRQXDLMQGV-SECBINFHSA-N 1 2 181.191 0.328 10 10 ACCELO Cc1cc(C(=O)C[NH3+])c(F)c(O)c1O 258071632 573605137 /nfs/dbraw/zinc/60/51/37/573605137.db2.gz IDVGIWCINCWQAH-UHFFFAOYSA-N 1 2 199.181 0.687 10 10 ACCELO C[C@@]([NH3+])(CO)c1cccc(S)c1O 238446971 573606466 /nfs/dbraw/zinc/60/64/66/573606466.db2.gz VTNNGSXVLBOMAP-SECBINFHSA-N 1 2 199.275 0.847 10 10 ACCELO CC(=O)C(=O)C[NH+]1CCCCC1 238043874 573721628 /nfs/dbraw/zinc/72/16/28/573721628.db2.gz FAKCUHDBHZXGPV-UHFFFAOYSA-N 1 2 169.224 0.630 10 10 ACCELO C[C@]([NH3+])(CCO)c1cc(O)[nH]c(=O)c1 238500888 573744068 /nfs/dbraw/zinc/74/40/68/573744068.db2.gz VQIPQCMVTSVSPU-VIFPVBQESA-N 1 2 198.222 0.049 10 10 ACCELO C[C@]([NH3+])(CO)c1cc(S)ccc1O 238508182 573762213 /nfs/dbraw/zinc/76/22/13/573762213.db2.gz HJKGUZNMAIZUSO-VIFPVBQESA-N 1 2 199.275 0.847 10 10 ACCELO C[C@]([NH3+])(CO)c1ccc(S)cc1O 238510987 573771700 /nfs/dbraw/zinc/77/17/00/573771700.db2.gz XEUUALXHPYDALR-VIFPVBQESA-N 1 2 199.275 0.847 10 10 ACCELO C[C@]([NH3+])(CO)c1cccc(S)c1O 238511910 573779715 /nfs/dbraw/zinc/77/97/15/573779715.db2.gz VTNNGSXVLBOMAP-VIFPVBQESA-N 1 2 199.275 0.847 10 10 ACCELO NNC[NH2+]Cc1ccc2c(c1)CCO2 259005223 573916327 /nfs/dbraw/zinc/91/63/27/573916327.db2.gz FMKRDRYMGFEZST-UHFFFAOYSA-N 1 2 193.250 0.132 10 10 ACCELO C[NH2+]CC(=O)c1cc(O)c(O)c(F)c1 258185549 573943682 /nfs/dbraw/zinc/94/36/82/573943682.db2.gz RCUXVLKZIBIEOH-UHFFFAOYSA-N 1 2 199.181 0.639 10 10 ACCELO CC(CO)(CO)Nc1ccc([NH3+])cc1 59539988 343345383 /nfs/dbraw/zinc/34/53/83/343345383.db2.gz ZHMJTOZDQICADZ-UHFFFAOYSA-N 1 2 196.250 0.424 10 10 ACCELO CC(=O)NCC[NH2+]c1ccc(N)cc1 36746315 166273455 /nfs/dbraw/zinc/27/34/55/166273455.db2.gz NXZAVUBJFQQRAR-UHFFFAOYSA-N 1 2 193.250 0.817 10 10 ACCELO CC(=O)[C@@H]([NH3+])c1cc(O)c(O)c(O)c1 58568358 166297744 /nfs/dbraw/zinc/29/77/44/166297744.db2.gz QTGVGFRAISCCLK-MRVPVSSYSA-N 1 2 197.190 0.392 10 10 ACCELO CC(=O)[C@H]([NH3+])c1cc(O)c(O)c(O)c1 64348774 166309990 /nfs/dbraw/zinc/30/99/90/166309990.db2.gz QTGVGFRAISCCLK-QMMMGPOBSA-N 1 2 197.190 0.392 10 10 ACCELO CCNC(=O)CNc1ccc([NH3+])cc1 36780228 167238302 /nfs/dbraw/zinc/23/83/02/167238302.db2.gz YMVUMJOUBKMKKL-UHFFFAOYSA-N 1 2 193.250 0.817 10 10 ACCELO C[NH2+]Cc1cc(O)c(O)c([N+](=O)[O-])c1 83342862 168016528 /nfs/dbraw/zinc/01/65/28/168016528.db2.gz LQBVPRUKIHXLCD-UHFFFAOYSA-N 1 2 198.178 0.725 10 10 ACCELO COC(=O)C[NH2+]Cc1ccccc1O 19885318 168092775 /nfs/dbraw/zinc/09/27/75/168092775.db2.gz BYCXVYFNGCZEQI-UHFFFAOYSA-N 1 2 195.218 0.655 10 10 ACCELO C[C@@H](C(N)=O)N(C)c1ccc([NH3+])cc1 20422564 168330557 /nfs/dbraw/zinc/33/05/57/168330557.db2.gz VNMWTRIGLUFPEP-ZETCQYMHSA-N 1 2 193.250 0.579 10 10 ACCELO C[C@@H](Nc1ccc([NH3+])cc1)C(N)=O 35794043 168386315 /nfs/dbraw/zinc/38/63/15/168386315.db2.gz SJTKLMFJJQEABD-ZCFIWIBFSA-N 1 2 179.223 0.555 10 10 ACCELO C[C@H](C(N)=O)N(C)c1ccc([NH3+])cc1 20422563 168517351 /nfs/dbraw/zinc/51/73/51/168517351.db2.gz VNMWTRIGLUFPEP-SSDOTTSWSA-N 1 2 193.250 0.579 10 10 ACCELO Cn1c[nH+]c2ccc(O)c(O)c21 39081943 169057527 /nfs/dbraw/zinc/05/75/27/169057527.db2.gz UEGDMYNCQDVEQH-UHFFFAOYSA-N 1 2 164.164 0.985 10 10 ACCELO Cn1c[nH+]c2cc(O)c(O)cc21 77019093 169058176 /nfs/dbraw/zinc/05/81/76/169058176.db2.gz HISBLXCPAMBVLZ-UHFFFAOYSA-N 1 2 164.164 0.985 10 10 ACCELO N#[N+]C=C([O-])CCCC=C(O)C[N+]#N 96257595 169145502 /nfs/dbraw/zinc/14/55/02/169145502.db2.gz IBGXSFUOPLBJBP-UHFFFAOYSA-N 1 2 196.210 0.305 10 10 ACCELO NC1=[NH+]Nc2ncccc2-n2cccc21 39117475 169170739 /nfs/dbraw/zinc/17/07/39/169170739.db2.gz STHKBSTWSMEUCJ-UHFFFAOYSA-N 1 2 199.217 0.478 10 10 ACCELO [NH3+]CCc1cc(O)c(O)cc1S 34599481 169196667 /nfs/dbraw/zinc/19/66/67/169196667.db2.gz BXYIJNMKWHWMAC-UHFFFAOYSA-N 1 2 185.248 0.888 10 10 ACCELO [NH3+]C[C@@H]([NH3+])c1ccc(C(=O)[O-])cc1O 72200463 169202350 /nfs/dbraw/zinc/20/23/50/169202350.db2.gz PXLRIJJYTFNEAL-SSDOTTSWSA-N 1 2 196.206 0.049 10 10 ACCELO NC[C@@H]([NH3+])c1cc(F)cc(F)c1O 72200305 169202724 /nfs/dbraw/zinc/20/27/24/169202724.db2.gz IKUHYUJZFTWAJV-SSDOTTSWSA-N 1 2 188.177 0.629 10 10 ACCELO [NH3+]C[C@@H]([NH3+])c1cccc([S-])c1O 72200231 169203082 /nfs/dbraw/zinc/20/30/82/169203082.db2.gz GSPOBFSUIXEGFB-ZCFIWIBFSA-N 1 2 184.264 0.639 10 10 ACCELO [NH3+]C[C@@H]([NH3+])c1cccc([N+](=O)[O-])c1[O-] 72200513 169203129 /nfs/dbraw/zinc/20/31/29/169203129.db2.gz MEJUFARNFJDBNN-ZCFIWIBFSA-N 1 2 197.194 0.259 10 10 ACCELO [NH3+]C[C@@H]([NH3+])c1cc(C(=O)[O-])ccc1O 72200469 169203209 /nfs/dbraw/zinc/20/32/09/169203209.db2.gz UKJJFEFFCDUENE-SSDOTTSWSA-N 1 2 196.206 0.049 10 10 ACCELO [NH3+]C[C@@H]([NH3+])c1cccc(C(=O)[O-])c1O 72200465 169203221 /nfs/dbraw/zinc/20/32/21/169203221.db2.gz XAHJXLZHGGBZAX-SSDOTTSWSA-N 1 2 196.206 0.049 10 10 ACCELO [NH3+]C[C@@H]([NH3+])c1ccc([S-])cc1O 72200233 169203493 /nfs/dbraw/zinc/20/34/93/169203493.db2.gz LVPPVPVBZFYEQX-SSDOTTSWSA-N 1 2 184.264 0.639 10 10 ACCELO [NH3+]C[C@@H]([NH3+])c1cc([S-])ccc1O 72200235 169203732 /nfs/dbraw/zinc/20/37/32/169203732.db2.gz NIBSDJHQCJUCCD-SSDOTTSWSA-N 1 2 184.264 0.639 10 10 ACCELO [NH3+]C[C@@H]([NH3+])c1cc([N+](=O)[O-])ccc1[O-] 72200511 169203996 /nfs/dbraw/zinc/20/39/96/169203996.db2.gz CMJKEDPPKOGYSV-SSDOTTSWSA-N 1 2 197.194 0.259 10 10 ACCELO [NH3+]C[C@H]([NH3+])c1cccc([S-])c1O 72200232 169212235 /nfs/dbraw/zinc/21/22/35/169212235.db2.gz GSPOBFSUIXEGFB-LURJTMIESA-N 1 2 184.264 0.639 10 10 ACCELO [NH3+]C[C@H]([NH3+])c1cccc(C(=O)[O-])c1O 72200466 169212266 /nfs/dbraw/zinc/21/22/66/169212266.db2.gz XAHJXLZHGGBZAX-ZETCQYMHSA-N 1 2 196.206 0.049 10 10 ACCELO [NH3+]C[C@H]([NH3+])c1ccc([S-])cc1O 72200234 169212507 /nfs/dbraw/zinc/21/25/07/169212507.db2.gz LVPPVPVBZFYEQX-ZETCQYMHSA-N 1 2 184.264 0.639 10 10 ACCELO [NH3+]C[C@H]([NH3+])c1ccc(C(=O)[O-])cc1O 72200464 169212632 /nfs/dbraw/zinc/21/26/32/169212632.db2.gz PXLRIJJYTFNEAL-ZETCQYMHSA-N 1 2 196.206 0.049 10 10 ACCELO [NH3+]C[C@H]([NH3+])c1cc([S-])ccc1O 72200236 169212690 /nfs/dbraw/zinc/21/26/90/169212690.db2.gz NIBSDJHQCJUCCD-ZETCQYMHSA-N 1 2 184.264 0.639 10 10 ACCELO NC[C@H]([NH3+])c1cc(F)cc(F)c1O 72200306 169212809 /nfs/dbraw/zinc/21/28/09/169212809.db2.gz IKUHYUJZFTWAJV-ZETCQYMHSA-N 1 2 188.177 0.629 10 10 ACCELO [NH3+]C[C@H]([NH3+])c1cc(C(=O)[O-])ccc1O 72200470 169212996 /nfs/dbraw/zinc/21/29/96/169212996.db2.gz UKJJFEFFCDUENE-ZETCQYMHSA-N 1 2 196.206 0.049 10 10 ACCELO [NH3+]C[C@H]([NH3+])c1cc([N+](=O)[O-])ccc1[O-] 72200512 169213284 /nfs/dbraw/zinc/21/32/84/169213284.db2.gz CMJKEDPPKOGYSV-ZETCQYMHSA-N 1 2 197.194 0.259 10 10 ACCELO [NH3+]C[C@H]([NH3+])c1cccc([N+](=O)[O-])c1[O-] 72200514 169213395 /nfs/dbraw/zinc/21/33/95/169213395.db2.gz MEJUFARNFJDBNN-LURJTMIESA-N 1 2 197.194 0.259 10 10 ACCELO [NH3+]Cc1cc(O)c(O)c([N+](=O)[O-])c1 83340879 169219877 /nfs/dbraw/zinc/21/98/77/169219877.db2.gz CCIXRQTULSKVPU-UHFFFAOYSA-N 1 2 184.151 0.465 10 10 ACCELO [NH3+][C@@H](CO)c1ccc(F)c(F)c1O 72197644 169245450 /nfs/dbraw/zinc/24/54/50/169245450.db2.gz PJIZNTYCWGPYRI-LURJTMIESA-N 1 2 189.161 0.663 10 10 ACCELO [NH3+][C@@H](CO)c1c(O)cc(F)cc1F 72197641 169245465 /nfs/dbraw/zinc/24/54/65/169245465.db2.gz ZYPUUBUOQYABNY-LURJTMIESA-N 1 2 189.161 0.663 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198.222 0.049 10 10 ACCELO