smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C[NH2+]C(C)C)c([O-])c1 83340435 756975414 /nfs/dbraw/zinc/97/54/14/756975414.db2.gz XOVUGEGGYJPFCY-UHFFFAOYSA-N 0 3 179.263 2.199 20 10 AECDHN CC(C)[NH2+]Cc1cc(F)ccc1[O-] 83340817 756977485 /nfs/dbraw/zinc/97/74/85/756977485.db2.gz WSNBAIVLVJKJSF-UHFFFAOYSA-N 0 3 183.226 2.029 20 10 AECDHN Cc1ccc(O)c([C@H](C)NCCF)c1 308563713 573369734 /nfs/dbraw/zinc/36/97/34/573369734.db2.gz XJXLUJAIZBOEEV-VIFPVBQESA-N 0 3 197.253 2.321 20 10 AECDHN Cc1ccc([O-])c(C[NH+]2CCCC2)c1 96543749 573627486 /nfs/dbraw/zinc/62/74/86/573627486.db2.gz RYMPAXGTOZAZAZ-UHFFFAOYSA-N 0 3 191.274 2.296 20 10 AECDHN Cc1ccc([O-])c([C@@H]([NH3+])C(C)C)c1 75854051 573710814 /nfs/dbraw/zinc/71/08/14/573710814.db2.gz ZVIBIMORUKDBGP-NSHDSACASA-N 0 3 179.263 2.356 20 10 AECDHN Cc1cc(O)c(CNCCF)cc1C 308727745 573793499 /nfs/dbraw/zinc/79/34/99/573793499.db2.gz HNHNXMCREZCXNW-UHFFFAOYSA-N 0 3 197.253 2.068 20 10 AECDHN CC1([NH2+]Cc2ccccc2[O-])CC1 124444879 1169169054 /nfs/dbraw/zinc/16/90/54/1169169054.db2.gz IOAPTWVKIBSVQA-UHFFFAOYSA-N 0 3 177.247 2.034 20 10 AECDHN CCc1cccc(CNCCF)c1O 709407173 673994003 /nfs/dbraw/zinc/99/40/03/673994003.db2.gz NZTYWPRREHFNNO-UHFFFAOYSA-N 0 3 197.253 2.014 20 10 AECDHN C[N@H+](Cc1ccccc1[O-])C1CCC1 770510151 674008813 /nfs/dbraw/zinc/00/88/13/674008813.db2.gz ZIRXQHRBIYLRMF-UHFFFAOYSA-N 0 3 191.274 2.377 20 10 AECDHN C[N@@H+](Cc1ccccc1[O-])C1CCC1 770510151 674008814 /nfs/dbraw/zinc/00/88/14/674008814.db2.gz ZIRXQHRBIYLRMF-UHFFFAOYSA-N 0 3 191.274 2.377 20 10 AECDHN CC[N@H+](Cc1ccccc1[O-])C1CC1 770509739 674008865 /nfs/dbraw/zinc/00/88/65/674008865.db2.gz SBISMFAQMVIRJO-UHFFFAOYSA-N 0 3 191.274 2.377 20 10 AECDHN CC[N@@H+](Cc1ccccc1[O-])C1CC1 770509739 674008866 /nfs/dbraw/zinc/00/88/66/674008866.db2.gz SBISMFAQMVIRJO-UHFFFAOYSA-N 0 3 191.274 2.377 20 10 AECDHN CC1([NH2+]Cc2cc(F)ccc2[O-])CC1 226609009 1169377310 /nfs/dbraw/zinc/37/73/10/1169377310.db2.gz YMLGOSJLNXTIJU-UHFFFAOYSA-N 0 3 195.237 2.173 20 10 AECDHN CC(C)(CF)[NH2+]Cc1ccccc1[O-] 379655900 1169595051 /nfs/dbraw/zinc/59/50/51/1169595051.db2.gz KPHZPXLSMBZIRB-UHFFFAOYSA-N 0 3 197.253 2.230 20 10 AECDHN Cc1ccc(C[NH2+]C2(C)CC2)c([O-])c1 1330607984 1170283706 /nfs/dbraw/zinc/28/37/06/1170283706.db2.gz KTCWGIYHNCLACC-UHFFFAOYSA-N 0 3 191.274 2.343 20 10 AECDHN Cc1ccc([O-])c(C[NH2+]CC2CC2)c1 70954656 571771315 /nfs/dbraw/zinc/77/13/15/571771315.db2.gz KDPSJXLSJUJOFV-UHFFFAOYSA-N 0 3 191.274 2.200 20 10 AECDHN CCC[NH2+]Cc1cccc(C)c1[O-] 83340431 572205827 /nfs/dbraw/zinc/20/58/27/572205827.db2.gz DOLPIXLKAGZJHY-UHFFFAOYSA-N 0 3 179.263 2.200 20 10 AECDHN Cc1cccc(C[NH2+]CC(C)C)c1[O-] 83342024 572206161 /nfs/dbraw/zinc/20/61/61/572206161.db2.gz UXKIWRJKKZJSET-UHFFFAOYSA-N 0 3 193.290 2.446 20 10 AECDHN CCC[NH2+]Cc1c(C)cccc1[O-] 238226513 572387969 /nfs/dbraw/zinc/38/79/69/572387969.db2.gz CVICJABZINITGU-UHFFFAOYSA-N 0 3 179.263 2.200 20 10 AECDHN [O-]c1ccccc1C[NH2+]CCC1CC1 83893418 572439344 /nfs/dbraw/zinc/43/93/44/572439344.db2.gz OZFGUVFOJUWPHC-UHFFFAOYSA-N 0 3 191.274 2.282 20 10 AECDHN CC1(C)C[C@@H]1[NH2+]Cc1ccccc1[O-] 45115443 572507885 /nfs/dbraw/zinc/50/78/85/572507885.db2.gz QSIDZVDUVPAIRP-NSHDSACASA-N 0 3 191.274 2.280 20 10 AECDHN C[C@@H]([NH2+]CCF)c1ccccc1[O-] 308187893 572914652 /nfs/dbraw/zinc/91/46/52/572914652.db2.gz LFERAACBPRAUFK-MRVPVSSYSA-N 0 3 183.226 2.012 20 10 AECDHN Cc1ccc([C@@H](C)[NH2+]CCF)c([O-])c1 308520351 573226520 /nfs/dbraw/zinc/22/65/20/573226520.db2.gz HGXKMALUKPDPEB-SECBINFHSA-N 0 3 197.253 2.321 20 10 AECDHN Cc1ccc(O)c([C@@H](C)NCCF)c1 308563712 573367292 /nfs/dbraw/zinc/36/72/92/573367292.db2.gz XJXLUJAIZBOEEV-SECBINFHSA-N 0 3 197.253 2.321 20 10 AECDHN CC(C)[N@@H+](C)Cc1ccccc1[O-] 96477939 573626424 /nfs/dbraw/zinc/62/64/24/573626424.db2.gz OFHGRTCWWJDLOB-UHFFFAOYSA-N 0 3 179.263 2.232 20 10 AECDHN CC(C)[N@H+](C)Cc1ccccc1[O-] 96477939 573626415 /nfs/dbraw/zinc/62/64/15/573626415.db2.gz OFHGRTCWWJDLOB-UHFFFAOYSA-N 0 3 179.263 2.232 20 10 AECDHN CC[N@H+](C)Cc1cc(C)c(C)cc1[O-] 738150928 582715849 /nfs/dbraw/zinc/71/58/49/582715849.db2.gz YPDMCIDYPLVTMT-UHFFFAOYSA-N 0 3 193.290 2.461 20 10 AECDHN CC[N@@H+](C)Cc1cc(C)c(C)cc1[O-] 738150928 582715851 /nfs/dbraw/zinc/71/58/51/582715851.db2.gz YPDMCIDYPLVTMT-UHFFFAOYSA-N 0 3 193.290 2.461 20 10 AECDHN Cc1cccc(C[N@@H+](C)C2CC2)c1[O-] 775652762 582862875 /nfs/dbraw/zinc/86/28/75/582862875.db2.gz RPDUEPAQYBSBHU-UHFFFAOYSA-N 0 3 191.274 2.295 20 10 AECDHN Cc1cccc(C[N@H+](C)C2CC2)c1[O-] 775652762 582862880 /nfs/dbraw/zinc/86/28/80/582862880.db2.gz RPDUEPAQYBSBHU-UHFFFAOYSA-N 0 3 191.274 2.295 20 10 AECDHN C[N@H+](Cc1cc(F)ccc1[O-])C1CC1 778996239 582871809 /nfs/dbraw/zinc/87/18/09/582871809.db2.gz KHPNFHSIRHLMHR-UHFFFAOYSA-N 0 3 195.237 2.126 20 10 AECDHN C[N@@H+](Cc1cc(F)ccc1[O-])C1CC1 778996239 582871813 /nfs/dbraw/zinc/87/18/13/582871813.db2.gz KHPNFHSIRHLMHR-UHFFFAOYSA-N 0 3 195.237 2.126 20 10 AECDHN CCC1C[NH+](Cc2ccccc2[O-])C1 835074596 583094953 /nfs/dbraw/zinc/09/49/53/583094953.db2.gz KFBZEIUXVXWDHZ-UHFFFAOYSA-N 0 3 191.274 2.234 20 10 AECDHN CC(C)C[N@H+](C)Cc1ccccc1[O-] 113750524 583252555 /nfs/dbraw/zinc/25/25/55/583252555.db2.gz BCXYZBRKIHYMCH-UHFFFAOYSA-N 0 3 193.290 2.480 20 10 AECDHN CC(C)C[N@@H+](C)Cc1ccccc1[O-] 113750524 583252557 /nfs/dbraw/zinc/25/25/57/583252557.db2.gz BCXYZBRKIHYMCH-UHFFFAOYSA-N 0 3 193.290 2.480 20 10 AECDHN CCC[NH2+][C@@H](C)c1ccccc1[O-] 19438321 583362111 /nfs/dbraw/zinc/36/21/11/583362111.db2.gz DHBRGJOFHKULPD-VIFPVBQESA-N 0 3 179.263 2.453 20 10 AECDHN CCC[NH2+][C@H](C)c1ccccc1[O-] 19438323 583362421 /nfs/dbraw/zinc/36/24/21/583362421.db2.gz DHBRGJOFHKULPD-SECBINFHSA-N 0 3 179.263 2.453 20 10 AECDHN C[C@H]([NH2+]CC1CC1)c1ccccc1[O-] 19884787 583373968 /nfs/dbraw/zinc/37/39/68/583373968.db2.gz ILJLTFKEDGCTEZ-VIFPVBQESA-N 0 3 191.274 2.453 20 10 AECDHN Cc1cccc([O-])c1C[NH+]1CCCC1 876524811 583387478 /nfs/dbraw/zinc/38/74/78/583387478.db2.gz YXONUROOWGUWAP-UHFFFAOYSA-N 0 3 191.274 2.296 20 10 AECDHN Cc1cccc([O-])c1C[N@@H+](C)C1CC1 876580461 583387865 /nfs/dbraw/zinc/38/78/65/583387865.db2.gz LWBHDMMHFVTMBT-UHFFFAOYSA-N 0 3 191.274 2.295 20 10 AECDHN Cc1cccc([O-])c1C[N@H+](C)C1CC1 876580461 583387868 /nfs/dbraw/zinc/38/78/68/583387868.db2.gz LWBHDMMHFVTMBT-UHFFFAOYSA-N 0 3 191.274 2.295 20 10 AECDHN Cc1ccc(C[N@@H+](C)C2CC2)c([O-])c1 876580319 583388148 /nfs/dbraw/zinc/38/81/48/583388148.db2.gz IWQVCMFJLNQIGH-UHFFFAOYSA-N 0 3 191.274 2.295 20 10 AECDHN Cc1ccc(C[N@H+](C)C2CC2)c([O-])c1 876580319 583388149 /nfs/dbraw/zinc/38/81/49/583388149.db2.gz IWQVCMFJLNQIGH-UHFFFAOYSA-N 0 3 191.274 2.295 20 10 AECDHN Cc1cccc([O-])c1C[NH2+]C(C)C 876910771 583389615 /nfs/dbraw/zinc/38/96/15/583389615.db2.gz MALHXKSQXAMQHU-UHFFFAOYSA-N 0 3 179.263 2.199 20 10 AECDHN Cc1cccc([O-])c1C[NH2+]CC(C)C 876884813 583389751 /nfs/dbraw/zinc/38/97/51/583389751.db2.gz KPPSOVOPOFTLMW-UHFFFAOYSA-N 0 3 193.290 2.446 20 10 AECDHN CC1(C)C[NH+](Cc2ccccc2[O-])C1 877717766 583397461 /nfs/dbraw/zinc/39/74/61/583397461.db2.gz PXKCYESOQIGTBL-UHFFFAOYSA-N 0 3 191.274 2.234 20 10 AECDHN CC1CC([NH2+]Cc2ccccc2[O-])C1 128866818 583441858 /nfs/dbraw/zinc/44/18/58/583441858.db2.gz FQBKICFNDKFKAO-UHFFFAOYSA-N 0 3 191.274 2.280 20 10 AECDHN [O-]c1ccccc1C[NH2+]C1CC=CC1 131175865 583463267 /nfs/dbraw/zinc/46/32/67/583463267.db2.gz DYRHUBMNCRFACF-UHFFFAOYSA-N 0 3 189.258 2.200 20 10 AECDHN C[C@@H]1CCC[N@@H+]1Cc1ccccc1[O-] 132645725 583467915 /nfs/dbraw/zinc/46/79/15/583467915.db2.gz QAILEVRRPRMSDS-SNVBAGLBSA-N 0 3 191.274 2.377 20 10 AECDHN C[C@@H]1CCC[N@H+]1Cc1ccccc1[O-] 132645725 583467917 /nfs/dbraw/zinc/46/79/17/583467917.db2.gz QAILEVRRPRMSDS-SNVBAGLBSA-N 0 3 191.274 2.377 20 10 AECDHN C[C@H]1CCC[N@@H+]1Cc1ccccc1[O-] 132645920 583468246 /nfs/dbraw/zinc/46/82/46/583468246.db2.gz QAILEVRRPRMSDS-JTQLQIEISA-N 0 3 191.274 2.377 20 10 AECDHN C[C@H]1CCC[N@H+]1Cc1ccccc1[O-] 132645920 583468249 /nfs/dbraw/zinc/46/82/49/583468249.db2.gz QAILEVRRPRMSDS-JTQLQIEISA-N 0 3 191.274 2.377 20 10 AECDHN Cc1ccc(C[NH+]2CCCC2)c([O-])c1 219618434 583499226 /nfs/dbraw/zinc/49/92/26/583499226.db2.gz BIMNYNLMBZBHKN-UHFFFAOYSA-N 0 3 191.274 2.296 20 10 AECDHN CC1([NH2+]Cc2ccccc2[O-])CCC1 160000781 697659626 /nfs/dbraw/zinc/65/96/26/697659626.db2.gz QUGZXDUQXUUUMI-UHFFFAOYSA-N 0 3 191.274 2.424 20 10 AECDHN CC(C)[N@H+](C)Cc1cc(F)ccc1[O-] 226561594 697693127 /nfs/dbraw/zinc/69/31/27/697693127.db2.gz MRYBLGQKCKTNFT-UHFFFAOYSA-N 0 3 197.253 2.372 20 10 AECDHN CC(C)[N@@H+](C)Cc1cc(F)ccc1[O-] 226561594 697693131 /nfs/dbraw/zinc/69/31/31/697693131.db2.gz MRYBLGQKCKTNFT-UHFFFAOYSA-N 0 3 197.253 2.372 20 10 AECDHN CCC1([NH2+]Cc2ccccc2[O-])CC1 379718803 697909979 /nfs/dbraw/zinc/90/99/79/697909979.db2.gz VKVKOAHZYWZFIJ-UHFFFAOYSA-N 0 3 191.274 2.424 20 10 AECDHN CC/C=C\C[NH2+]Cc1ccccc1[O-] 384876499 697931269 /nfs/dbraw/zinc/93/12/69/697931269.db2.gz HHQCZRCORNVELX-UTCJRWHESA-N 0 3 191.274 2.448 20 10 AECDHN CC/C=C/C[NH2+]Cc1ccccc1[O-] 384876505 697931714 /nfs/dbraw/zinc/93/17/14/697931714.db2.gz HHQCZRCORNVELX-ZZXKWVIFSA-N 0 3 191.274 2.448 20 10 AECDHN C[C@H]([NH2+]CCCF)c1ccccc1[O-] 388752152 697992392 /nfs/dbraw/zinc/99/23/92/697992392.db2.gz XPVASTOJDCXEQR-VIFPVBQESA-N 0 3 197.253 2.402 20 10 AECDHN C[C@@H]([NH2+]CCCF)c1ccccc1[O-] 388752150 697992514 /nfs/dbraw/zinc/99/25/14/697992514.db2.gz XPVASTOJDCXEQR-SECBINFHSA-N 0 3 197.253 2.402 20 10 AECDHN Cc1cccc([O-])c1C[NH2+]CCCF 877091678 698143329 /nfs/dbraw/zinc/14/33/29/698143329.db2.gz MZGKUOVOMVDVCK-UHFFFAOYSA-N 0 3 197.253 2.150 20 10 AECDHN Cc1ccc(C[NH2+]CCCF)c([O-])c1 877092252 698143426 /nfs/dbraw/zinc/14/34/26/698143426.db2.gz XYYGFWDHDVPJBB-UHFFFAOYSA-N 0 3 197.253 2.150 20 10 AECDHN CC[C@@H]([NH3+])c1cc(C)ccc1[O-] 71451342 343552996 /nfs/dbraw/zinc/55/29/96/343552996.db2.gz RFPSOBILTAZPOI-SECBINFHSA-N 0 3 165.236 2.110 20 10 AECDHN C[C@@H]1CC[N@H+](Cc2ccccc2[O-])C1 132660601 343902452 /nfs/dbraw/zinc/90/24/52/343902452.db2.gz WZYCGXXJKZUEPJ-SNVBAGLBSA-N 0 3 191.274 2.234 20 10 AECDHN C[C@@H]1CC[N@@H+](Cc2ccccc2[O-])C1 132660601 343902453 /nfs/dbraw/zinc/90/24/53/343902453.db2.gz WZYCGXXJKZUEPJ-SNVBAGLBSA-N 0 3 191.274 2.234 20 10 AECDHN CC(C)(C)[NH2+]Cc1ccccc1[O-] 21963243 166364789 /nfs/dbraw/zinc/36/47/89/166364789.db2.gz YXEWBNFFNOODEO-UHFFFAOYSA-N 0 3 179.263 2.280 20 10 AECDHN CC(C)(C)c1cccc(C[NH3+])c1[O-] 82634786 166385971 /nfs/dbraw/zinc/38/59/71/166385971.db2.gz YHFXUNWGBZOJFP-UHFFFAOYSA-N 0 3 179.263 2.148 20 10 AECDHN CCC[NH2+]Cc1cc(C)ccc1[O-] 70954487 166990534 /nfs/dbraw/zinc/99/05/34/166990534.db2.gz NLDCPSNPNXMIAO-UHFFFAOYSA-N 0 3 179.263 2.200 20 10 AECDHN CCC[C@H]([NH3+])c1cc(F)ccc1[O-] 82724507 167083270 /nfs/dbraw/zinc/08/32/70/167083270.db2.gz XAMSKXQZFINEJE-VIFPVBQESA-N 0 3 183.226 2.331 20 10 AECDHN CC[NH2+][C@@H](C)c1cc(F)ccc1[O-] 34666361 167282882 /nfs/dbraw/zinc/28/28/82/167282882.db2.gz VFWQMLRHHWKXCM-ZETCQYMHSA-N 0 3 183.226 2.202 20 10 AECDHN CC[NH2+][C@@H](C)c1cc(OC)ccc1[O-] 19504938 167282925 /nfs/dbraw/zinc/28/29/25/167282925.db2.gz NJZXZULVBYDYAB-QMMMGPOBSA-N 0 3 195.262 2.071 20 10 AECDHN CC[NH2+][C@@H](C)c1cc(C)ccc1[O-] 35628445 167284219 /nfs/dbraw/zinc/28/42/19/167284219.db2.gz PCVXNFRIZPIWMQ-VIFPVBQESA-N 0 3 179.263 2.371 20 10 AECDHN CC[NH2+][C@@H](C)c1ccccc1[O-] 19442414 167285022 /nfs/dbraw/zinc/28/50/22/167285022.db2.gz KHMJUWWHZBGBLB-QMMMGPOBSA-N 0 3 165.236 2.063 20 10 AECDHN CC[NH2+][C@@H](CC)c1ccccc1[O-] 19519833 167287045 /nfs/dbraw/zinc/28/70/45/167287045.db2.gz JKSUYLDHNVXPKP-JTQLQIEISA-N 0 3 179.263 2.453 20 10 AECDHN CC[NH2+][C@H](C)c1cc(F)ccc1[O-] 34666362 167296147 /nfs/dbraw/zinc/29/61/47/167296147.db2.gz VFWQMLRHHWKXCM-SSDOTTSWSA-N 0 3 183.226 2.202 20 10 AECDHN CC[NH2+][C@H](C)c1cc(C)ccc1[O-] 35628446 167296467 /nfs/dbraw/zinc/29/64/67/167296467.db2.gz PCVXNFRIZPIWMQ-SECBINFHSA-N 0 3 179.263 2.371 20 10 AECDHN CC[NH2+][C@H](C)c1cc(OC)ccc1[O-] 19504939 167297191 /nfs/dbraw/zinc/29/71/91/167297191.db2.gz NJZXZULVBYDYAB-MRVPVSSYSA-N 0 3 195.262 2.071 20 10 AECDHN CC[NH2+][C@H](C)c1ccccc1[O-] 19442416 167298218 /nfs/dbraw/zinc/29/82/18/167298218.db2.gz KHMJUWWHZBGBLB-MRVPVSSYSA-N 0 3 165.236 2.063 20 10 AECDHN CC[NH2+][C@H](CC)c1ccccc1[O-] 19519834 167299490 /nfs/dbraw/zinc/29/94/90/167299490.db2.gz JKSUYLDHNVXPKP-SNVBAGLBSA-N 0 3 179.263 2.453 20 10 AECDHN C[C@@H]([NH2+]C1CC1)c1ccccc1[O-] 21969400 168379027 /nfs/dbraw/zinc/37/90/27/168379027.db2.gz DAUYUILYYIJFJS-MRVPVSSYSA-N 0 3 177.247 2.205 20 10 AECDHN C[C@@H]([NH2+]C1CC1)c1cc(F)ccc1[O-] 87111292 168379609 /nfs/dbraw/zinc/37/96/09/168379609.db2.gz HZKWREHYOGYQRQ-SSDOTTSWSA-N 0 3 195.237 2.344 20 10 AECDHN C[C@@H]([NH2+]CC1CC1)c1ccccc1[O-] 19884785 168381520 /nfs/dbraw/zinc/38/15/20/168381520.db2.gz ILJLTFKEDGCTEZ-SECBINFHSA-N 0 3 191.274 2.453 20 10 AECDHN C[C@H]([NH2+]C1CC1)c1cc(F)ccc1[O-] 87111291 168563144 /nfs/dbraw/zinc/56/31/44/168563144.db2.gz HZKWREHYOGYQRQ-ZETCQYMHSA-N 0 3 195.237 2.344 20 10 AECDHN Cc1ccc([O-])c(C[NH2+]CC(C)C)c1 70954605 168830348 /nfs/dbraw/zinc/83/03/48/168830348.db2.gz MPEKCKPCQJKMCB-UHFFFAOYSA-N 0 3 193.290 2.446 20 10 AECDHN Cc1cccc(C[NH2+]C(C)C)c1[O-] 83340434 168866604 /nfs/dbraw/zinc/86/66/04/168866604.db2.gz HZEIRDTUHNSJOE-UHFFFAOYSA-N 0 3 179.263 2.199 20 10 AECDHN CC(C)[NH2+][C@H](C)c1ccccc1[O-] 19880534 343062942 /nfs/dbraw/zinc/06/29/42/343062942.db2.gz IGBHXXQDYLTPIR-SECBINFHSA-N 0 3 179.263 2.451 20 10 AECDHN CC(C)[NH2+][C@@H](C)c1ccccc1[O-] 19880533 343063072 /nfs/dbraw/zinc/06/30/72/343063072.db2.gz IGBHXXQDYLTPIR-VIFPVBQESA-N 0 3 179.263 2.451 20 10 AECDHN C[C@H]([NH2+]C1CC1)c1ccccc1[O-] 21969404 343076775 /nfs/dbraw/zinc/07/67/75/343076775.db2.gz DAUYUILYYIJFJS-QMMMGPOBSA-N 0 3 177.247 2.205 20 10 AECDHN Cc1ccc([O-])c(C[NH2+]C(C)C)c1 70954553 343544423 /nfs/dbraw/zinc/54/44/23/343544423.db2.gz RHHBORIKEQBMDU-UHFFFAOYSA-N 0 3 179.263 2.199 20 10 AECDHN CC[C@H]([NH3+])c1cc(C)ccc1[O-] 71451341 343553016 /nfs/dbraw/zinc/55/30/16/343553016.db2.gz RFPSOBILTAZPOI-VIFPVBQESA-N 0 3 165.236 2.110 20 10 AECDHN C[C@H]1CC[N@H+](Cc2ccccc2[O-])C1 132660797 343902528 /nfs/dbraw/zinc/90/25/28/343902528.db2.gz WZYCGXXJKZUEPJ-JTQLQIEISA-N 0 3 191.274 2.234 20 10 AECDHN C[C@H]1CC[N@@H+](Cc2ccccc2[O-])C1 132660797 343902530 /nfs/dbraw/zinc/90/25/30/343902530.db2.gz WZYCGXXJKZUEPJ-JTQLQIEISA-N 0 3 191.274 2.234 20 10 AECDHN [O-]c1cccc2c1[C@@H]([NH2+]C1CC1)CC2 257891656 351853884 /nfs/dbraw/zinc/85/38/84/351853884.db2.gz XELDELGBZAPEFR-JTQLQIEISA-N 0 3 189.258 2.132 20 10 AECDHN [O-]c1cccc2c1[C@H]([NH2+]C1CC1)CC2 257891660 351854130 /nfs/dbraw/zinc/85/41/30/351854130.db2.gz XELDELGBZAPEFR-SNVBAGLBSA-N 0 3 189.258 2.132 20 10 AECDHN Cc1ccc([O-])c([C@H]([NH3+])C(C)C)c1 75854050 573711879 /nfs/dbraw/zinc/71/18/79/573711879.db2.gz ZVIBIMORUKDBGP-LLVKDONJSA-N 0 3 179.263 2.356 20 10 AECDHN C[C@H]([NH2+]CCF)c1ccccc1[O-] 308187894 629843277 /nfs/dbraw/zinc/84/32/77/629843277.db2.gz LFERAACBPRAUFK-QMMMGPOBSA-N 0 3 183.226 2.012 20 10 AECDHN CCC[NH2+][C@H]1CCc2cccc([O-])c21 306211928 630084941 /nfs/dbraw/zinc/08/49/41/630084941.db2.gz QRYOQCNRNLPBSA-JTQLQIEISA-N 0 3 191.274 2.379 20 10 AECDHN C[C@@H]1CC[C@@H]1[NH2+]Cc1ccccc1[O-] 306313592 630095567 /nfs/dbraw/zinc/09/55/67/630095567.db2.gz UUUJFXJMXMCZPX-KOLCDFICSA-N 0 3 191.274 2.280 20 10 AECDHN C[C@H]1CC[C@H]1[NH2+]Cc1ccccc1[O-] 306313590 630096288 /nfs/dbraw/zinc/09/62/88/630096288.db2.gz UUUJFXJMXMCZPX-GXSJLCMTSA-N 0 3 191.274 2.280 20 10 AECDHN C[C@@H]1CC[C@H]1[NH2+]Cc1ccccc1[O-] 306313593 630096851 /nfs/dbraw/zinc/09/68/51/630096851.db2.gz UUUJFXJMXMCZPX-MWLCHTKSSA-N 0 3 191.274 2.280 20 10 AECDHN CC(C)=CC[NH2+]Cc1ccccc1[O-] 232617826 630749036 /nfs/dbraw/zinc/74/90/36/630749036.db2.gz BMFOXPSEAOPVHZ-UHFFFAOYSA-N 0 3 191.274 2.448 20 10 AECDHN CCC[N@H+](C)Cc1cc(F)ccc1[O-] 226562157 630767044 /nfs/dbraw/zinc/76/70/44/630767044.db2.gz FBWGOMSMTPUWJS-UHFFFAOYSA-N 0 3 197.253 2.373 20 10 AECDHN CCC[N@@H+](C)Cc1cc(F)ccc1[O-] 226562157 630767054 /nfs/dbraw/zinc/76/70/54/630767054.db2.gz FBWGOMSMTPUWJS-UHFFFAOYSA-N 0 3 197.253 2.373 20 10 AECDHN CC[C@@H](C)[NH2+]Cc1cc(F)ccc1[O-] 83342740 630834198 /nfs/dbraw/zinc/83/41/98/630834198.db2.gz FZGDHKNMZXEWPV-MRVPVSSYSA-N 0 3 197.253 2.419 20 10 AECDHN CC(C)C[NH2+]Cc1cc(F)ccc1[O-] 83342747 630834552 /nfs/dbraw/zinc/83/45/52/630834552.db2.gz HCVKYNVPMFALAG-UHFFFAOYSA-N 0 3 197.253 2.277 20 10 AECDHN CCC[NH2+]Cc1ccc(C)cc1[O-] 83340432 630835956 /nfs/dbraw/zinc/83/59/56/630835956.db2.gz PEPFEXXCOVNIDE-UHFFFAOYSA-N 0 3 179.263 2.200 20 10 AECDHN CCCC[NH2+]Cc1cc(F)ccc1[O-] 83342751 630837042 /nfs/dbraw/zinc/83/70/42/630837042.db2.gz ONPMKUMPKBNFJM-UHFFFAOYSA-N 0 3 197.253 2.421 20 10 AECDHN CC1(C[NH2+]Cc2ccccc2[O-])CC1 224182682 630844379 /nfs/dbraw/zinc/84/43/79/630844379.db2.gz OIIGJFSMVDMWGO-UHFFFAOYSA-N 0 3 191.274 2.282 20 10 AECDHN CC[C@H](C)[NH2+]Cc1cc(F)ccc1[O-] 83342741 630844997 /nfs/dbraw/zinc/84/49/97/630844997.db2.gz FZGDHKNMZXEWPV-QMMMGPOBSA-N 0 3 197.253 2.419 20 10 AECDHN Cc1ccc(C[NH2+]CC(C)C)c([O-])c1 83342025 630846285 /nfs/dbraw/zinc/84/62/85/630846285.db2.gz YVIVZLCKJZKFLB-UHFFFAOYSA-N 0 3 193.290 2.446 20 10 AECDHN CCC[NH2+]Cc1cc(F)ccc1[O-] 83340813 630846674 /nfs/dbraw/zinc/84/66/74/630846674.db2.gz YVLUXHGJRXGMIU-UHFFFAOYSA-N 0 3 183.226 2.031 20 10 AECDHN [O-]c1ccccc1C[N@H+]1CC=CCC1 59406303 630855236 /nfs/dbraw/zinc/85/52/36/630855236.db2.gz UPTPHIPGAXUNGQ-UHFFFAOYSA-N 0 3 189.258 2.154 20 10 AECDHN [O-]c1ccccc1C[N@@H+]1CC=CCC1 59406303 630855246 /nfs/dbraw/zinc/85/52/46/630855246.db2.gz UPTPHIPGAXUNGQ-UHFFFAOYSA-N 0 3 189.258 2.154 20 10 AECDHN [O-]c1ccccc1C[NH2+][C@H]1C=CCC1 700543295 630880627 /nfs/dbraw/zinc/88/06/27/630880627.db2.gz JEWLQNXQXPNUBZ-NSHDSACASA-N 0 3 189.258 2.200 20 10 AECDHN [O-]c1ccccc1C[NH2+][C@@H]1C=CCC1 700543294 630881747 /nfs/dbraw/zinc/88/17/47/630881747.db2.gz JEWLQNXQXPNUBZ-LLVKDONJSA-N 0 3 189.258 2.200 20 10 AECDHN CCC[NH2+][C@@H]1CCc2cccc([O-])c21 306211930 631168414 /nfs/dbraw/zinc/16/84/14/631168414.db2.gz QRYOQCNRNLPBSA-SNVBAGLBSA-N 0 3 191.274 2.379 20 10 AECDHN C[C@H]1CC[C@@H]1[NH2+]Cc1ccccc1[O-] 306313595 1224253655 /nfs/dbraw/zinc/25/36/55/1224253655.db2.gz UUUJFXJMXMCZPX-ONGXEEELSA-N 0 3 191.274 2.280 20 10 AECDHN