smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1cccc(C[NH2+]C(C)C)c1O 691460394 757358932 /nfs/dbraw/zinc/35/89/32/757358932.db2.gz QZCJOBAZZLKSFD-UHFFFAOYSA-N 1 0 193.290 2.453 20 10 AECDRO CCC[NH2+]Cc1cccc(CC)c1O 691460727 757359933 /nfs/dbraw/zinc/35/99/33/757359933.db2.gz RTWSJXVHXHTXTM-UHFFFAOYSA-N 1 0 193.290 2.454 20 10 AECDRO CC[C@@H]([NH3+])c1cc(C)c(F)cc1O 238271601 573087058 /nfs/dbraw/zinc/08/70/58/573087058.db2.gz PXPLMIYNZRVDJQ-SECBINFHSA-N 1 0 183.226 2.250 20 10 AECDRO Cc1ccc(O)c(C[NH+]2CCCC2)c1 96543749 573627475 /nfs/dbraw/zinc/62/74/75/573627475.db2.gz RYMPAXGTOZAZAZ-UHFFFAOYSA-N 1 0 191.274 2.296 20 10 AECDRO Cc1ccc(O)c([C@@H]([NH3+])C(C)C)c1 75854051 573710813 /nfs/dbraw/zinc/71/08/13/573710813.db2.gz ZVIBIMORUKDBGP-NSHDSACASA-N 1 0 179.263 2.356 20 10 AECDRO Cc1cc(O)c(C[NH2+]CCF)cc1C 308727745 573793491 /nfs/dbraw/zinc/79/34/91/573793491.db2.gz HNHNXMCREZCXNW-UHFFFAOYSA-N 1 0 197.253 2.068 20 10 AECDRO Cc1cc([C@H]([NH3+])C(C)C)c(O)cc1F 238169631 573861435 /nfs/dbraw/zinc/86/14/35/573861435.db2.gz AKIVIELKFCBESJ-LLVKDONJSA-N 1 0 197.253 2.496 20 10 AECDRO C[C@@H]([NH3+])c1cc(Cl)c(F)cc1[O-] 104516726 574021369 /nfs/dbraw/zinc/02/13/69/574021369.db2.gz MDHFNNKXTTUHPA-SCSAIBSYSA-N 1 0 189.617 2.204 20 10 AECDRO [NH3+][C@@H](c1cc(F)cc(F)c1[O-])C1CC1 104515694 574022050 /nfs/dbraw/zinc/02/20/50/574022050.db2.gz VVLMWZJXQSRLPV-SECBINFHSA-N 1 0 199.200 2.080 20 10 AECDRO CCC[N@H+](C)Cc1ccc(N)cc1 32007235 1169064391 /nfs/dbraw/zinc/06/43/91/1169064391.db2.gz LNNVDJYHQDDGSD-UHFFFAOYSA-N 1 0 178.279 2.111 20 10 AECDRO CC[C@H](C)[NH2+]Cc1ccc(N)cc1 40407867 1169087675 /nfs/dbraw/zinc/08/76/75/1169087675.db2.gz SZPMTBGZJKVYJB-VIFPVBQESA-N 1 0 178.279 2.157 20 10 AECDRO CC1([NH2+]Cc2ccccc2O)CC1 124444879 1169169047 /nfs/dbraw/zinc/16/90/47/1169169047.db2.gz IOAPTWVKIBSVQA-UHFFFAOYSA-N 1 0 177.247 2.034 20 10 AECDRO Cc1ccc(O)c(C[NH2+]C2(C)CC2)c1 124451889 1169170054 /nfs/dbraw/zinc/17/00/54/1169170054.db2.gz DUJYNLHCHVEZJC-UHFFFAOYSA-N 1 0 191.274 2.343 20 10 AECDRO CCc1ccc(O)c([C@H]([NH3+])C2CC2)c1 95781510 673952226 /nfs/dbraw/zinc/95/22/26/673952226.db2.gz MNTWOKSZTVUPLA-GFCCVEGCSA-N 1 0 191.274 2.364 20 10 AECDRO CCc1ccc(O)c([C@@H]([NH3+])C2CC2)c1 95770273 673952252 /nfs/dbraw/zinc/95/22/52/673952252.db2.gz MNTWOKSZTVUPLA-LBPRGKRZSA-N 1 0 191.274 2.364 20 10 AECDRO CCc1ccc(O)c([C@H]([NH3+])CC)c1 95781507 673952282 /nfs/dbraw/zinc/95/22/82/673952282.db2.gz RPQMZXIJTURWMR-SNVBAGLBSA-N 1 0 179.263 2.364 20 10 AECDRO CCc1ccc(O)c([C@@H]([NH3+])CC)c1 95770270 673952482 /nfs/dbraw/zinc/95/24/82/673952482.db2.gz RPQMZXIJTURWMR-JTQLQIEISA-N 1 0 179.263 2.364 20 10 AECDRO C[N@H+](Cc1ccc(N)cc1)C1CCC1 127167520 1169174783 /nfs/dbraw/zinc/17/47/83/1169174783.db2.gz ORPDGWGOECUHPT-UHFFFAOYSA-N 1 0 190.290 2.253 20 10 AECDRO CCc1cccc(C[NH2+]CCF)c1O 709407173 673993999 /nfs/dbraw/zinc/99/39/99/673993999.db2.gz NZTYWPRREHFNNO-UHFFFAOYSA-N 1 0 197.253 2.014 20 10 AECDRO C[N@H+](Cc1ccccc1O)C1CCC1 770510151 674008804 /nfs/dbraw/zinc/00/88/04/674008804.db2.gz ZIRXQHRBIYLRMF-UHFFFAOYSA-N 1 0 191.274 2.377 20 10 AECDRO CC[N@H+](Cc1ccccc1O)C1CC1 770509739 674008863 /nfs/dbraw/zinc/00/88/63/674008863.db2.gz SBISMFAQMVIRJO-UHFFFAOYSA-N 1 0 191.274 2.377 20 10 AECDRO CC1([NH2+]Cc2cc(F)ccc2O)CC1 226609009 1169377300 /nfs/dbraw/zinc/37/73/00/1169377300.db2.gz YMLGOSJLNXTIJU-UHFFFAOYSA-N 1 0 195.237 2.173 20 10 AECDRO CC(C)(CF)[NH2+]Cc1ccccc1O 379655900 1169595045 /nfs/dbraw/zinc/59/50/45/1169595045.db2.gz KPHZPXLSMBZIRB-UHFFFAOYSA-N 1 0 197.253 2.230 20 10 AECDRO Cc1ccc(C[NH2+]C2(C)CC2)c(O)c1 1330607984 1170283702 /nfs/dbraw/zinc/28/37/02/1170283702.db2.gz KTCWGIYHNCLACC-UHFFFAOYSA-N 1 0 191.274 2.343 20 10 AECDRO Nc1ccc(C[NH2+][C@@H]2C=CCC2)cc1 1334775305 1170342563 /nfs/dbraw/zinc/34/25/63/1170342563.db2.gz VMTMUUYPLQEYHJ-GFCCVEGCSA-N 1 0 188.274 2.077 20 10 AECDRO Nc1ccc(C[NH2+][C@H]2C=CCC2)cc1 1334775306 1170344763 /nfs/dbraw/zinc/34/47/63/1170344763.db2.gz VMTMUUYPLQEYHJ-LBPRGKRZSA-N 1 0 188.274 2.077 20 10 AECDRO Cc1ccc(O)c(C[NH2+]CC2CC2)c1 70954656 571771307 /nfs/dbraw/zinc/77/13/07/571771307.db2.gz KDPSJXLSJUJOFV-UHFFFAOYSA-N 1 0 191.274 2.200 20 10 AECDRO CC(C)C[N@H+](C)Cc1ccc(N)cc1 32008611 571897153 /nfs/dbraw/zinc/89/71/53/571897153.db2.gz ILIJZUPYVBBUMI-UHFFFAOYSA-N 1 0 192.306 2.357 20 10 AECDRO CCC[NH2+]Cc1cccc(C)c1O 83340431 572205824 /nfs/dbraw/zinc/20/58/24/572205824.db2.gz DOLPIXLKAGZJHY-UHFFFAOYSA-N 1 0 179.263 2.200 20 10 AECDRO Cc1cccc(C[NH2+]CC(C)C)c1O 83342024 572206156 /nfs/dbraw/zinc/20/61/56/572206156.db2.gz UXKIWRJKKZJSET-UHFFFAOYSA-N 1 0 193.290 2.446 20 10 AECDRO C[N@@H+](Cc1ccc(N)cc1)CC1CC1 37865093 572226618 /nfs/dbraw/zinc/22/66/18/572226618.db2.gz KGARIDSELBWKOV-UHFFFAOYSA-N 1 0 190.290 2.111 20 10 AECDRO CCC[NH2+]Cc1c(C)cccc1O 238226513 572387966 /nfs/dbraw/zinc/38/79/66/572387966.db2.gz CVICJABZINITGU-UHFFFAOYSA-N 1 0 179.263 2.200 20 10 AECDRO Nc1ccc(C[NH2+]CCC2CC2)cc1 83895418 572434153 /nfs/dbraw/zinc/43/41/53/572434153.db2.gz GQTBMKXQDBAQPR-UHFFFAOYSA-N 1 0 190.290 2.159 20 10 AECDRO Oc1ccccc1C[NH2+]CCC1CC1 83893418 572439338 /nfs/dbraw/zinc/43/93/38/572439338.db2.gz OZFGUVFOJUWPHC-UHFFFAOYSA-N 1 0 191.274 2.282 20 10 AECDRO CC1(C)C[C@@H]1[NH2+]Cc1ccccc1O 45115443 572507874 /nfs/dbraw/zinc/50/78/74/572507874.db2.gz QSIDZVDUVPAIRP-NSHDSACASA-N 1 0 191.274 2.280 20 10 AECDRO CC[C@H]([NH3+])c1cc(C)cc(C)c1O 71463558 572822481 /nfs/dbraw/zinc/82/24/81/572822481.db2.gz GLBSXWDVJMMURL-JTQLQIEISA-N 1 0 179.263 2.419 20 10 AECDRO Cc1cc(C)c(O)c([C@@H](C)[NH3+])c1 71463556 572822762 /nfs/dbraw/zinc/82/27/62/572822762.db2.gz WVTSODRKSFVSLT-MRVPVSSYSA-N 1 0 165.236 2.029 20 10 AECDRO Cc1cc(C)c(O)c([C@H](C)[NH3+])c1 71463557 572823050 /nfs/dbraw/zinc/82/30/50/572823050.db2.gz WVTSODRKSFVSLT-QMMMGPOBSA-N 1 0 165.236 2.029 20 10 AECDRO C[C@@H]([NH2+]CCF)c1ccccc1O 308187893 572914651 /nfs/dbraw/zinc/91/46/51/572914651.db2.gz LFERAACBPRAUFK-MRVPVSSYSA-N 1 0 183.226 2.012 20 10 AECDRO C[N@H+](CCCF)Cc1ccc(N)cc1 88025682 572931984 /nfs/dbraw/zinc/93/19/84/572931984.db2.gz AKEFQOMWVMUNQK-UHFFFAOYSA-N 1 0 196.269 2.060 20 10 AECDRO CC[C@H]([NH3+])c1cc(C)c(F)cc1O 238311110 573201997 /nfs/dbraw/zinc/20/19/97/573201997.db2.gz PXPLMIYNZRVDJQ-VIFPVBQESA-N 1 0 183.226 2.250 20 10 AECDRO Cc1ccc([C@@H](C)[NH2+]CCF)c(O)c1 308520351 573226513 /nfs/dbraw/zinc/22/65/13/573226513.db2.gz HGXKMALUKPDPEB-SECBINFHSA-N 1 0 197.253 2.321 20 10 AECDRO COc1ccc(C[NH2+]CCF)cc1C 308552291 573315908 /nfs/dbraw/zinc/31/59/08/573315908.db2.gz QUCAAKJILUFMAK-UHFFFAOYSA-N 1 0 197.253 2.063 20 10 AECDRO CC[C@H]([NH3+])c1ccc(N(C)C)cc1 75416940 573566910 /nfs/dbraw/zinc/56/69/10/573566910.db2.gz PGBYJELBVKNJGV-NSHDSACASA-N 1 0 178.279 2.162 20 10 AECDRO CC(C)[N@H+](C)Cc1ccccc1O 96477939 573626395 /nfs/dbraw/zinc/62/63/95/573626395.db2.gz OFHGRTCWWJDLOB-UHFFFAOYSA-N 1 0 179.263 2.232 20 10 AECDRO CC(C)[C@@H]([NH3+])c1cc(F)ccc1O 75854057 573709192 /nfs/dbraw/zinc/70/91/92/573709192.db2.gz VKCKBGUGACJHAB-SNVBAGLBSA-N 1 0 183.226 2.187 20 10 AECDRO CC[C@H]([NH3+])c1cc(F)cc(F)c1[O-] 104505706 574019339 /nfs/dbraw/zinc/01/93/39/574019339.db2.gz WBNLMTUYKVIYQB-QMMMGPOBSA-N 1 0 187.189 2.080 20 10 AECDRO CC[N@H+](C)Cc1cc(C)c(C)cc1O 738150928 582715846 /nfs/dbraw/zinc/71/58/46/582715846.db2.gz YPDMCIDYPLVTMT-UHFFFAOYSA-N 1 0 193.290 2.461 20 10 AECDRO Cc1cccc(C[N@@H+](C)C2CC2)c1O 775652762 582862862 /nfs/dbraw/zinc/86/28/62/582862862.db2.gz RPDUEPAQYBSBHU-UHFFFAOYSA-N 1 0 191.274 2.295 20 10 AECDRO C[N@H+](Cc1cc(F)ccc1O)C1CC1 778996239 582871804 /nfs/dbraw/zinc/87/18/04/582871804.db2.gz KHPNFHSIRHLMHR-UHFFFAOYSA-N 1 0 195.237 2.126 20 10 AECDRO CCC1C[NH+](Cc2ccccc2O)C1 835074596 583094943 /nfs/dbraw/zinc/09/49/43/583094943.db2.gz KFBZEIUXVXWDHZ-UHFFFAOYSA-N 1 0 191.274 2.234 20 10 AECDRO CC(C)C[N@H+](C)Cc1ccccc1O 113750524 583252547 /nfs/dbraw/zinc/25/25/47/583252547.db2.gz BCXYZBRKIHYMCH-UHFFFAOYSA-N 1 0 193.290 2.480 20 10 AECDRO CCC[NH2+][C@@H](C)c1ccccc1O 19438321 583362106 /nfs/dbraw/zinc/36/21/06/583362106.db2.gz DHBRGJOFHKULPD-VIFPVBQESA-N 1 0 179.263 2.453 20 10 AECDRO CCC[NH2+][C@H](C)c1ccccc1O 19438323 583362418 /nfs/dbraw/zinc/36/24/18/583362418.db2.gz DHBRGJOFHKULPD-SECBINFHSA-N 1 0 179.263 2.453 20 10 AECDRO C[C@H]([NH2+]CC1CC1)c1ccccc1O 19884787 583373965 /nfs/dbraw/zinc/37/39/65/583373965.db2.gz ILJLTFKEDGCTEZ-VIFPVBQESA-N 1 0 191.274 2.453 20 10 AECDRO Cc1cccc(O)c1C[NH+]1CCCC1 876524811 583387476 /nfs/dbraw/zinc/38/74/76/583387476.db2.gz YXONUROOWGUWAP-UHFFFAOYSA-N 1 0 191.274 2.296 20 10 AECDRO Cc1cccc(O)c1C[N@@H+](C)C1CC1 876580461 583387857 /nfs/dbraw/zinc/38/78/57/583387857.db2.gz LWBHDMMHFVTMBT-UHFFFAOYSA-N 1 0 191.274 2.295 20 10 AECDRO Cc1ccc(C[N@@H+](C)C2CC2)c(O)c1 876580319 583388142 /nfs/dbraw/zinc/38/81/42/583388142.db2.gz IWQVCMFJLNQIGH-UHFFFAOYSA-N 1 0 191.274 2.295 20 10 AECDRO Cc1cccc(O)c1C[NH2+]C(C)C 876910771 583389610 /nfs/dbraw/zinc/38/96/10/583389610.db2.gz MALHXKSQXAMQHU-UHFFFAOYSA-N 1 0 179.263 2.199 20 10 AECDRO Cc1cccc(O)c1C[NH2+]CC(C)C 876884813 583389747 /nfs/dbraw/zinc/38/97/47/583389747.db2.gz KPPSOVOPOFTLMW-UHFFFAOYSA-N 1 0 193.290 2.446 20 10 AECDRO CC1(C)C[NH+](Cc2ccccc2O)C1 877717766 583397458 /nfs/dbraw/zinc/39/74/58/583397458.db2.gz PXKCYESOQIGTBL-UHFFFAOYSA-N 1 0 191.274 2.234 20 10 AECDRO CC1CC([NH2+]Cc2ccccc2O)C1 128866818 583441851 /nfs/dbraw/zinc/44/18/51/583441851.db2.gz FQBKICFNDKFKAO-UHFFFAOYSA-N 1 0 191.274 2.280 20 10 AECDRO Oc1ccccc1C[NH2+]C1CC=CC1 131175865 583463258 /nfs/dbraw/zinc/46/32/58/583463258.db2.gz DYRHUBMNCRFACF-UHFFFAOYSA-N 1 0 189.258 2.200 20 10 AECDRO C[C@@H]1CCC[N@@H+]1Cc1ccccc1O 132645725 583467906 /nfs/dbraw/zinc/46/79/06/583467906.db2.gz QAILEVRRPRMSDS-SNVBAGLBSA-N 1 0 191.274 2.377 20 10 AECDRO C[C@H]1CCC[N@@H+]1Cc1ccccc1O 132645920 583468234 /nfs/dbraw/zinc/46/82/34/583468234.db2.gz QAILEVRRPRMSDS-JTQLQIEISA-N 1 0 191.274 2.377 20 10 AECDRO Cc1ccc(C[NH+]2CCCC2)c(O)c1 219618434 583499222 /nfs/dbraw/zinc/49/92/22/583499222.db2.gz BIMNYNLMBZBHKN-UHFFFAOYSA-N 1 0 191.274 2.296 20 10 AECDRO CC1([NH2+]Cc2ccccc2O)CCC1 160000781 697659623 /nfs/dbraw/zinc/65/96/23/697659623.db2.gz QUGZXDUQXUUUMI-UHFFFAOYSA-N 1 0 191.274 2.424 20 10 AECDRO CC(C)[N@H+](C)Cc1cc(F)ccc1O 226561594 697693114 /nfs/dbraw/zinc/69/31/14/697693114.db2.gz MRYBLGQKCKTNFT-UHFFFAOYSA-N 1 0 197.253 2.372 20 10 AECDRO CCC1([NH2+]Cc2ccccc2O)CC1 379718803 697909978 /nfs/dbraw/zinc/90/99/78/697909978.db2.gz VKVKOAHZYWZFIJ-UHFFFAOYSA-N 1 0 191.274 2.424 20 10 AECDRO CC/C=C\C[NH2+]Cc1ccccc1O 384876499 697931265 /nfs/dbraw/zinc/93/12/65/697931265.db2.gz HHQCZRCORNVELX-UTCJRWHESA-N 1 0 191.274 2.448 20 10 AECDRO CC/C=C/C[NH2+]Cc1ccccc1O 384876505 697931711 /nfs/dbraw/zinc/93/17/11/697931711.db2.gz HHQCZRCORNVELX-ZZXKWVIFSA-N 1 0 191.274 2.448 20 10 AECDRO C[C@H]([NH2+]CCCF)c1ccccc1O 388752152 697992389 /nfs/dbraw/zinc/99/23/89/697992389.db2.gz XPVASTOJDCXEQR-VIFPVBQESA-N 1 0 197.253 2.402 20 10 AECDRO C[C@@H]([NH2+]CCCF)c1ccccc1O 388752150 697992511 /nfs/dbraw/zinc/99/25/11/697992511.db2.gz XPVASTOJDCXEQR-SECBINFHSA-N 1 0 197.253 2.402 20 10 AECDRO Cc1cccc(O)c1C[NH2+]CCCF 877091678 698143328 /nfs/dbraw/zinc/14/33/28/698143328.db2.gz MZGKUOVOMVDVCK-UHFFFAOYSA-N 1 0 197.253 2.150 20 10 AECDRO Cc1ccc(C[NH2+]CCCF)c(O)c1 877092252 698143421 /nfs/dbraw/zinc/14/34/21/698143421.db2.gz XYYGFWDHDVPJBB-UHFFFAOYSA-N 1 0 197.253 2.150 20 10 AECDRO CC[C@@H]([NH3+])c1cc(C)ccc1O 71451342 343552995 /nfs/dbraw/zinc/55/29/95/343552995.db2.gz RFPSOBILTAZPOI-SECBINFHSA-N 1 0 165.236 2.110 20 10 AECDRO CC(C)(C)[NH2+]Cc1ccccc1O 21963243 166364783 /nfs/dbraw/zinc/36/47/83/166364783.db2.gz YXEWBNFFNOODEO-UHFFFAOYSA-N 1 0 179.263 2.280 20 10 AECDRO CC(C)(C)c1cccc(C[NH3+])c1O 82634786 166385966 /nfs/dbraw/zinc/38/59/66/166385966.db2.gz YHFXUNWGBZOJFP-UHFFFAOYSA-N 1 0 179.263 2.148 20 10 AECDRO CC(C)C[NH2+]Cc1ccc(N)cc1 40408544 166472414 /nfs/dbraw/zinc/47/24/14/166472414.db2.gz UZDJQASJRDQTAZ-UHFFFAOYSA-N 1 0 178.279 2.014 20 10 AECDRO CC(C)[C@@H]([NH3+])c1ccc(N(C)C)cc1 75854067 166578339 /nfs/dbraw/zinc/57/83/39/166578339.db2.gz RXPZUIOWUPHTSU-GFCCVEGCSA-N 1 0 192.306 2.408 20 10 AECDRO CC(C)[C@H]([NH3+])c1ccc(N(C)C)cc1 75854066 166608908 /nfs/dbraw/zinc/60/89/08/166608908.db2.gz RXPZUIOWUPHTSU-LBPRGKRZSA-N 1 0 192.306 2.408 20 10 AECDRO CCC[NH2+]Cc1cc(C)ccc1O 70954487 166990531 /nfs/dbraw/zinc/99/05/31/166990531.db2.gz NLDCPSNPNXMIAO-UHFFFAOYSA-N 1 0 179.263 2.200 20 10 AECDRO CCC[C@H]([NH3+])c1cc(F)ccc1O 82724507 167083264 /nfs/dbraw/zinc/08/32/64/167083264.db2.gz XAMSKXQZFINEJE-VIFPVBQESA-N 1 0 183.226 2.331 20 10 AECDRO CC[N@H+](Cc1ccc(N)cc1)C(C)C 37081636 167192469 /nfs/dbraw/zinc/19/24/69/167192469.db2.gz AFKMQBZBQDXUIE-UHFFFAOYSA-N 1 0 192.306 2.499 20 10 AECDRO CC[N@H+](Cc1ccc(N)cc1)C1CC1 37079402 167193951 /nfs/dbraw/zinc/19/39/51/167193951.db2.gz LZQYQVLBUMMSAW-UHFFFAOYSA-N 1 0 190.290 2.253 20 10 AECDRO CC[NH2+]Cc1ccc(N(C)C)c(F)c1 34824258 167274709 /nfs/dbraw/zinc/27/47/09/167274709.db2.gz ZSDLMWNSIDRBCS-UHFFFAOYSA-N 1 0 196.269 2.001 20 10 AECDRO CC[NH2+]Cc1ccc(OC)c(C)c1 35052718 167275059 /nfs/dbraw/zinc/27/50/59/167275059.db2.gz KFFVHBKMLNPGDQ-UHFFFAOYSA-N 1 0 179.263 2.113 20 10 AECDRO CC[NH2+]Cc1ccc2c(c1)CCCO2 62351226 167276699 /nfs/dbraw/zinc/27/66/99/167276699.db2.gz IMXXKEFBGCPZIH-UHFFFAOYSA-N 1 0 191.274 2.121 20 10 AECDRO CC[NH2+][C@@H](C)c1cc(F)ccc1O 34666361 167282874 /nfs/dbraw/zinc/28/28/74/167282874.db2.gz VFWQMLRHHWKXCM-ZETCQYMHSA-N 1 0 183.226 2.202 20 10 AECDRO CC[NH2+][C@@H](C)c1cc(OC)ccc1O 19504938 167282919 /nfs/dbraw/zinc/28/29/19/167282919.db2.gz NJZXZULVBYDYAB-QMMMGPOBSA-N 1 0 195.262 2.071 20 10 AECDRO CC[NH2+][C@@H](C)c1ccc(N(C)C)cc1 34840515 167283981 /nfs/dbraw/zinc/28/39/81/167283981.db2.gz NBZBTTFNKDVLAI-JTQLQIEISA-N 1 0 192.306 2.423 20 10 AECDRO CC[NH2+][C@@H](C)c1cc(C)ccc1O 35628445 167284214 /nfs/dbraw/zinc/28/42/14/167284214.db2.gz PCVXNFRIZPIWMQ-VIFPVBQESA-N 1 0 179.263 2.371 20 10 AECDRO CC[NH2+][C@@H](C)c1ccccc1O 19442414 167285018 /nfs/dbraw/zinc/28/50/18/167285018.db2.gz KHMJUWWHZBGBLB-QMMMGPOBSA-N 1 0 165.236 2.063 20 10 AECDRO CC[NH2+][C@@H](CC)c1ccccc1O 19519833 167287041 /nfs/dbraw/zinc/28/70/41/167287041.db2.gz JKSUYLDHNVXPKP-JTQLQIEISA-N 1 0 179.263 2.453 20 10 AECDRO CC[NH2+][C@H](C)c1cc(F)ccc1O 34666362 167296144 /nfs/dbraw/zinc/29/61/44/167296144.db2.gz VFWQMLRHHWKXCM-SSDOTTSWSA-N 1 0 183.226 2.202 20 10 AECDRO CC[NH2+][C@H](C)c1cc(C)ccc1O 35628446 167296463 /nfs/dbraw/zinc/29/64/63/167296463.db2.gz PCVXNFRIZPIWMQ-SECBINFHSA-N 1 0 179.263 2.371 20 10 AECDRO CC[NH2+][C@H](C)c1ccc(N(C)C)cc1 34840516 167297178 /nfs/dbraw/zinc/29/71/78/167297178.db2.gz NBZBTTFNKDVLAI-SNVBAGLBSA-N 1 0 192.306 2.423 20 10 AECDRO CC[NH2+][C@H](C)c1cc(OC)ccc1O 19504939 167297188 /nfs/dbraw/zinc/29/71/88/167297188.db2.gz NJZXZULVBYDYAB-MRVPVSSYSA-N 1 0 195.262 2.071 20 10 AECDRO CC[NH2+][C@H](C)c1ccccc1O 19442416 167298214 /nfs/dbraw/zinc/29/82/14/167298214.db2.gz KHMJUWWHZBGBLB-MRVPVSSYSA-N 1 0 165.236 2.063 20 10 AECDRO CC[NH2+][C@H](CC)c1ccccc1O 19519834 167299486 /nfs/dbraw/zinc/29/94/86/167299486.db2.gz JKSUYLDHNVXPKP-SNVBAGLBSA-N 1 0 179.263 2.453 20 10 AECDRO CC[C@@H](C)[NH2+]Cc1ccc(N)cc1 40407864 167477014 /nfs/dbraw/zinc/47/70/14/167477014.db2.gz SZPMTBGZJKVYJB-SECBINFHSA-N 1 0 178.279 2.157 20 10 AECDRO CC[C@@H]([NH3+])c1cc(C)cc(C)c1O 71463559 167525931 /nfs/dbraw/zinc/52/59/31/167525931.db2.gz GLBSXWDVJMMURL-SNVBAGLBSA-N 1 0 179.263 2.419 20 10 AECDRO COc1ccc(C[NH2+]C2CC2)cc1C 35052383 168251008 /nfs/dbraw/zinc/25/10/08/168251008.db2.gz VRZFTVMQPTWJAE-UHFFFAOYSA-N 1 0 191.274 2.256 20 10 AECDRO C[C@@H]([NH2+]C1CC1)c1ccccc1O 21969400 168379025 /nfs/dbraw/zinc/37/90/25/168379025.db2.gz DAUYUILYYIJFJS-MRVPVSSYSA-N 1 0 177.247 2.205 20 10 AECDRO C[C@@H]([NH2+]C1CC1)c1cc(F)ccc1O 87111292 168379606 /nfs/dbraw/zinc/37/96/06/168379606.db2.gz HZKWREHYOGYQRQ-SSDOTTSWSA-N 1 0 195.237 2.344 20 10 AECDRO C[C@@H]([NH2+]CC1CC1)c1ccccc1O 19884785 168381518 /nfs/dbraw/zinc/38/15/18/168381518.db2.gz ILJLTFKEDGCTEZ-SECBINFHSA-N 1 0 191.274 2.453 20 10 AECDRO C[C@H]([NH2+]C1CC1)c1cc(F)ccc1O 87111291 168563142 /nfs/dbraw/zinc/56/31/42/168563142.db2.gz HZKWREHYOGYQRQ-ZETCQYMHSA-N 1 0 195.237 2.344 20 10 AECDRO Cc1ccc(O)c(C[NH2+]CC(C)C)c1 70954605 168830345 /nfs/dbraw/zinc/83/03/45/168830345.db2.gz MPEKCKPCQJKMCB-UHFFFAOYSA-N 1 0 193.290 2.446 20 10 AECDRO Cc1cccc(C[NH2+]C(C)C)c1O 83340434 168866600 /nfs/dbraw/zinc/86/66/00/168866600.db2.gz HZEIRDTUHNSJOE-UHFFFAOYSA-N 1 0 179.263 2.199 20 10 AECDRO Nc1ccc(C[NH2+]C2CCCC2)cc1 40408812 169291446 /nfs/dbraw/zinc/29/14/46/169291446.db2.gz XGQHSKMIQQAJAF-UHFFFAOYSA-N 1 0 190.290 2.301 20 10 AECDRO Oc1ccc(Cl)cc1C[NH2+]C1CC1 21955913 171041465 /nfs/dbraw/zinc/04/14/65/171041465.db2.gz LTSRGVXGHFIHBZ-UHFFFAOYSA-N 1 0 197.665 2.298 20 10 AECDRO CN(c1cc[nH+]cc1)c1ccc(N)cc1 2524455 342974474 /nfs/dbraw/zinc/97/44/74/342974474.db2.gz CQOXJJMNEPQCMZ-UHFFFAOYSA-N 1 0 199.257 2.432 20 10 AECDRO CC(C)[NH2+][C@H](C)c1ccccc1O 19880534 343062939 /nfs/dbraw/zinc/06/29/39/343062939.db2.gz IGBHXXQDYLTPIR-SECBINFHSA-N 1 0 179.263 2.451 20 10 AECDRO CC(C)[NH2+][C@@H](C)c1ccccc1O 19880533 343063071 /nfs/dbraw/zinc/06/30/71/343063071.db2.gz IGBHXXQDYLTPIR-VIFPVBQESA-N 1 0 179.263 2.451 20 10 AECDRO C[C@H]([NH2+]C1CC1)c1ccccc1O 21969404 343076771 /nfs/dbraw/zinc/07/67/71/343076771.db2.gz DAUYUILYYIJFJS-QMMMGPOBSA-N 1 0 177.247 2.205 20 10 AECDRO CC(C)[NH2+]Cc1ccc2c(c1)CCO2 37362325 343166382 /nfs/dbraw/zinc/16/63/82/343166382.db2.gz AGHYNSGRFXNVLS-UHFFFAOYSA-N 1 0 191.274 2.120 20 10 AECDRO CCC[NH2+]Cc1ccc2c(c1)CCO2 37362279 343166409 /nfs/dbraw/zinc/16/64/09/343166409.db2.gz AOIXFXMIDCHLMR-UHFFFAOYSA-N 1 0 191.274 2.121 20 10 AECDRO C[C@H]1CCC[N@@H+]1Cc1ccc(N)cc1 37909708 343180334 /nfs/dbraw/zinc/18/03/34/343180334.db2.gz MHRFRIIMMOWZIB-JTQLQIEISA-N 1 0 190.290 2.253 20 10 AECDRO C[C@H]1CC[N@H+](Cc2ccc(N)cc2)C1 42372042 343241081 /nfs/dbraw/zinc/24/10/81/343241081.db2.gz PNYFWENOIOBNIK-JTQLQIEISA-N 1 0 190.290 2.111 20 10 AECDRO Cc1ccc(O)c(C[NH2+]C(C)C)c1 70954553 343544421 /nfs/dbraw/zinc/54/44/21/343544421.db2.gz RHHBORIKEQBMDU-UHFFFAOYSA-N 1 0 179.263 2.199 20 10 AECDRO CC[C@H]([NH3+])c1cc(C)ccc1O 71451341 343553014 /nfs/dbraw/zinc/55/30/14/343553014.db2.gz RFPSOBILTAZPOI-VIFPVBQESA-N 1 0 165.236 2.110 20 10 AECDRO C[N@H+](Cc1ccc(N)cc1)C(C)(C)C 145833261 344036187 /nfs/dbraw/zinc/03/61/87/344036187.db2.gz USBFMYKSJQCYJY-UHFFFAOYSA-N 1 0 192.306 2.499 20 10 AECDRO [NH3+][C@@H](CF)c1cc(Cl)ccc1O 238572850 344813758 /nfs/dbraw/zinc/81/37/58/344813758.db2.gz YFCSVQOEPATSNK-ZETCQYMHSA-N 1 0 189.617 2.015 20 10 AECDRO C[C@@H]1CCC[N@@H+]1Cc1ccc(N)cc1 37909707 351475990 /nfs/dbraw/zinc/47/59/90/351475990.db2.gz MHRFRIIMMOWZIB-SNVBAGLBSA-N 1 0 190.290 2.253 20 10 AECDRO C[C@@H]1CC[N@H+](Cc2ccc(N)cc2)C1 42372041 351521304 /nfs/dbraw/zinc/52/13/04/351521304.db2.gz PNYFWENOIOBNIK-SNVBAGLBSA-N 1 0 190.290 2.111 20 10 AECDRO Oc1cccc2c1[C@@H]([NH2+]C1CC1)CC2 257891656 351853878 /nfs/dbraw/zinc/85/38/78/351853878.db2.gz XELDELGBZAPEFR-JTQLQIEISA-N 1 0 189.258 2.132 20 10 AECDRO Oc1cccc2c1[C@H]([NH2+]C1CC1)CC2 257891660 351854125 /nfs/dbraw/zinc/85/41/25/351854125.db2.gz XELDELGBZAPEFR-SNVBAGLBSA-N 1 0 189.258 2.132 20 10 AECDRO CC(C)[C@H]([NH3+])c1cc(F)ccc1O 75854056 573711558 /nfs/dbraw/zinc/71/15/58/573711558.db2.gz VKCKBGUGACJHAB-JTQLQIEISA-N 1 0 183.226 2.187 20 10 AECDRO Cc1ccc(O)c([C@H]([NH3+])C(C)C)c1 75854050 573711873 /nfs/dbraw/zinc/71/18/73/573711873.db2.gz ZVIBIMORUKDBGP-LLVKDONJSA-N 1 0 179.263 2.356 20 10 AECDRO C[C@H]([NH2+]CCF)c1ccccc1O 308187894 629843273 /nfs/dbraw/zinc/84/32/73/629843273.db2.gz LFERAACBPRAUFK-QMMMGPOBSA-N 1 0 183.226 2.012 20 10 AECDRO Cc1cccc(C[NH+]2CCCC2)c1O 149453974 629960130 /nfs/dbraw/zinc/96/01/30/629960130.db2.gz ZHAKHQHVWMNOPT-UHFFFAOYSA-N 1 0 191.274 2.296 20 10 AECDRO Cc1ccc([C@H](C)[NH2+]CCF)c(O)c1 308520352 630015717 /nfs/dbraw/zinc/01/57/17/630015717.db2.gz HGXKMALUKPDPEB-VIFPVBQESA-N 1 0 197.253 2.321 20 10 AECDRO CCC[NH2+][C@H]1CCc2cccc(O)c21 306211928 630084931 /nfs/dbraw/zinc/08/49/31/630084931.db2.gz QRYOQCNRNLPBSA-JTQLQIEISA-N 1 0 191.274 2.379 20 10 AECDRO C[C@@H]1CC[C@@H]1[NH2+]Cc1ccccc1O 306313592 630095566 /nfs/dbraw/zinc/09/55/66/630095566.db2.gz UUUJFXJMXMCZPX-KOLCDFICSA-N 1 0 191.274 2.280 20 10 AECDRO C[C@H]1CC[C@H]1[NH2+]Cc1ccccc1O 306313590 630096283 /nfs/dbraw/zinc/09/62/83/630096283.db2.gz UUUJFXJMXMCZPX-GXSJLCMTSA-N 1 0 191.274 2.280 20 10 AECDRO C[C@@H]1CC[C@H]1[NH2+]Cc1ccccc1O 306313593 630096850 /nfs/dbraw/zinc/09/68/50/630096850.db2.gz UUUJFXJMXMCZPX-MWLCHTKSSA-N 1 0 191.274 2.280 20 10 AECDRO [NH3+][C@H](c1cc(Cl)ccc1O)C1CC1 95672758 630202425 /nfs/dbraw/zinc/20/24/25/630202425.db2.gz NDICKVYGWMUVHB-JTQLQIEISA-N 1 0 197.665 2.455 20 10 AECDRO [NH3+][C@@H](c1cc(Cl)ccc1O)C1CC1 95659540 630205115 /nfs/dbraw/zinc/20/51/15/630205115.db2.gz NDICKVYGWMUVHB-SNVBAGLBSA-N 1 0 197.665 2.455 20 10 AECDRO CC(C)=CC[NH2+]Cc1ccccc1O 232617826 630749033 /nfs/dbraw/zinc/74/90/33/630749033.db2.gz BMFOXPSEAOPVHZ-UHFFFAOYSA-N 1 0 191.274 2.448 20 10 AECDRO CCC[N@H+](C)Cc1cc(F)ccc1O 226562157 630767014 /nfs/dbraw/zinc/76/70/14/630767014.db2.gz FBWGOMSMTPUWJS-UHFFFAOYSA-N 1 0 197.253 2.373 20 10 AECDRO CC[C@@H](C)[NH2+]Cc1cc(F)ccc1O 83342740 630834189 /nfs/dbraw/zinc/83/41/89/630834189.db2.gz FZGDHKNMZXEWPV-MRVPVSSYSA-N 1 0 197.253 2.419 20 10 AECDRO CC(C)C[NH2+]Cc1cc(F)ccc1O 83342747 630834547 /nfs/dbraw/zinc/83/45/47/630834547.db2.gz HCVKYNVPMFALAG-UHFFFAOYSA-N 1 0 197.253 2.277 20 10 AECDRO CCC[NH2+]Cc1ccc(C)cc1O 83340432 630835944 /nfs/dbraw/zinc/83/59/44/630835944.db2.gz PEPFEXXCOVNIDE-UHFFFAOYSA-N 1 0 179.263 2.200 20 10 AECDRO CCCC[NH2+]Cc1cc(F)ccc1O 83342751 630837039 /nfs/dbraw/zinc/83/70/39/630837039.db2.gz ONPMKUMPKBNFJM-UHFFFAOYSA-N 1 0 197.253 2.421 20 10 AECDRO CC1(C[NH2+]Cc2ccccc2O)CC1 224182682 630844374 /nfs/dbraw/zinc/84/43/74/630844374.db2.gz OIIGJFSMVDMWGO-UHFFFAOYSA-N 1 0 191.274 2.282 20 10 AECDRO CC[C@H](C)[NH2+]Cc1cc(F)ccc1O 83342741 630844989 /nfs/dbraw/zinc/84/49/89/630844989.db2.gz FZGDHKNMZXEWPV-QMMMGPOBSA-N 1 0 197.253 2.419 20 10 AECDRO Cc1ccc(C[NH2+]CC(C)C)c(O)c1 83342025 630846281 /nfs/dbraw/zinc/84/62/81/630846281.db2.gz YVIVZLCKJZKFLB-UHFFFAOYSA-N 1 0 193.290 2.446 20 10 AECDRO CCC[NH2+]Cc1cc(F)ccc1O 83340813 630846669 /nfs/dbraw/zinc/84/66/69/630846669.db2.gz YVLUXHGJRXGMIU-UHFFFAOYSA-N 1 0 183.226 2.031 20 10 AECDRO Oc1ccccc1C[NH2+][C@H]1C=CCC1 700543295 630880625 /nfs/dbraw/zinc/88/06/25/630880625.db2.gz JEWLQNXQXPNUBZ-NSHDSACASA-N 1 0 189.258 2.200 20 10 AECDRO Oc1ccccc1C[NH2+][C@@H]1C=CCC1 700543294 630881742 /nfs/dbraw/zinc/88/17/42/630881742.db2.gz JEWLQNXQXPNUBZ-LLVKDONJSA-N 1 0 189.258 2.200 20 10 AECDRO CC[C@@H](C)[NH2+]CCc1ccc(N)cc1 40408001 631152490 /nfs/dbraw/zinc/15/24/90/631152490.db2.gz ZZGOHSGXPGIPCU-SNVBAGLBSA-N 1 0 192.306 2.199 20 10 AECDRO CC(C)C[NH2+]CCc1ccc(N)cc1 40408635 631152560 /nfs/dbraw/zinc/15/25/60/631152560.db2.gz VNSUNSKGWWGADF-UHFFFAOYSA-N 1 0 192.306 2.057 20 10 AECDRO CC[C@H](C)[NH2+]CCc1ccc(N)cc1 40408004 631153223 /nfs/dbraw/zinc/15/32/23/631153223.db2.gz ZZGOHSGXPGIPCU-JTQLQIEISA-N 1 0 192.306 2.199 20 10 AECDRO Cc1ccc(O)c([C@@H]([NH3+])C2CC2)c1 95672685 631162181 /nfs/dbraw/zinc/16/21/81/631162181.db2.gz CVTUATVVDRJTQZ-NSHDSACASA-N 1 0 177.247 2.110 20 10 AECDRO CCC[NH2+][C@@H]1CCc2cccc(O)c21 306211930 631168412 /nfs/dbraw/zinc/16/84/12/631168412.db2.gz QRYOQCNRNLPBSA-SNVBAGLBSA-N 1 0 191.274 2.379 20 10 AECDRO C[C@H]1CC[C@@H]1[NH2+]Cc1ccccc1O 306313595 1224253644 /nfs/dbraw/zinc/25/36/44/1224253644.db2.gz UUUJFXJMXMCZPX-ONGXEEELSA-N 1 0 191.274 2.280 20 10 AECDRO CC[NH2+][C@H](C)c1cccc(OC)c1O 1326484874 1224433360 /nfs/dbraw/zinc/43/33/60/1224433360.db2.gz YHRXFUIQKUFEDU-MRVPVSSYSA-N 1 0 195.262 2.071 20 10 AECDRO CC[NH2+][C@@H](C)c1cccc(OC)c1O 1326484875 1224433734 /nfs/dbraw/zinc/43/37/34/1224433734.db2.gz YHRXFUIQKUFEDU-QMMMGPOBSA-N 1 0 195.262 2.071 20 10 AECDRO