smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccn(CC[NH+]2CCOCC2)n1 70687740 541302485 /nfs/dbraw/zinc/30/24/85/541302485.db2.gz DVDNWCLZUZLIIT-UHFFFAOYSA-N 1 2 195.266 0.524 40 0 ACABLO C=CC1C[C@]1([NH3+])C(=O)OCC 1560406068 1170661560 /nfs/dbraw/zinc/66/15/60/1170661560.db2.gz JSQPHAREVAWZIQ-MRVPVSSYSA-N 1 2 154.189 0.411 40 0 ACABLO [NH3+]C1=CC=C(CO)C1 1560405410 1170662069 /nfs/dbraw/zinc/66/20/69/1170662069.db2.gz WOGSJJQVSLFEFF-UHFFFAOYSA-N 1 2 111.144 0.151 40 0 ACABLO C=CC1C[C@]1([NH3+])C(=O)OC 1560407455 1170662486 /nfs/dbraw/zinc/66/24/86/1170662486.db2.gz FQLNMSIUFAJXGS-SSDOTTSWSA-N 1 2 140.162 0.021 40 0 ACABLO CCOC(=O)C[NH2+]CC1(C)COC1 70616953 571689602 /nfs/dbraw/zinc/68/96/02/571689602.db2.gz GVIWIWBQPPHKOS-UHFFFAOYSA-N 1 2 187.239 0.176 40 0 ACABLO Cc1c[nH+]cc(CCO)c1 1435982 571769813 /nfs/dbraw/zinc/76/98/13/571769813.db2.gz DCWOBGASFZVQNO-UHFFFAOYSA-N 1 2 137.182 0.925 40 0 ACABLO Cc1cc2[nH+]c(N)n[n+]([O-])c2cc1C 1613457 571777231 /nfs/dbraw/zinc/77/72/31/571777231.db2.gz YAPMVAUXOLBROP-UHFFFAOYSA-N 1 2 190.206 0.462 40 0 ACABLO COC(=O)Cc1ccc(N)[nH+]c1 116908739 571793658 /nfs/dbraw/zinc/79/36/58/571793658.db2.gz NCFUUDBLLXKPLZ-UHFFFAOYSA-N 1 2 166.180 0.379 40 0 ACABLO C[C@@H]1CCC(=O)C[N@@H+]1C 32228771 571973704 /nfs/dbraw/zinc/97/37/04/571973704.db2.gz YAPCDYAEMOCVRE-ZCFIWIBFSA-N 1 2 127.187 0.670 40 0 ACABLO C[C@@H]1CCC(=O)C[N@H+]1C 32228771 571973705 /nfs/dbraw/zinc/97/37/05/571973705.db2.gz YAPCDYAEMOCVRE-ZCFIWIBFSA-N 1 2 127.187 0.670 40 0 ACABLO C[C@H]1CCC(=O)C[N@@H+]1C 32228773 571974288 /nfs/dbraw/zinc/97/42/88/571974288.db2.gz YAPCDYAEMOCVRE-LURJTMIESA-N 1 2 127.187 0.670 40 0 ACABLO C[C@H]1CCC(=O)C[N@H+]1C 32228773 571974292 /nfs/dbraw/zinc/97/42/92/571974292.db2.gz YAPCDYAEMOCVRE-LURJTMIESA-N 1 2 127.187 0.670 40 0 ACABLO Oc1c[nH+]c2c(c1)CCN2 18531428 572159966 /nfs/dbraw/zinc/15/99/66/572159966.db2.gz LKJMGGJATZEZHD-UHFFFAOYSA-N 1 2 136.154 0.755 40 0 ACABLO CCn1c[nH+]c(C)c1CO 19039664 572174976 /nfs/dbraw/zinc/17/49/76/572174976.db2.gz AKERBWUFYHNODR-UHFFFAOYSA-N 1 2 140.186 0.704 40 0 ACABLO Cc1cc(CCO)cc[nH+]1 44380217 572408038 /nfs/dbraw/zinc/40/80/38/572408038.db2.gz BRHGIEPBWOHPOH-UHFFFAOYSA-N 1 2 137.182 0.925 40 0 ACABLO Cc1cc[nH+]cc1CCO 44379905 572409768 /nfs/dbraw/zinc/40/97/68/572409768.db2.gz KHUNUJAFTLWWLY-UHFFFAOYSA-N 1 2 137.182 0.925 40 0 ACABLO Cc1nc(C[NH2+]C2CC2)no1 48348218 572660951 /nfs/dbraw/zinc/66/09/51/572660951.db2.gz ZVZNEZOYRMEAIL-UHFFFAOYSA-N 1 2 153.185 0.630 40 0 ACABLO NC1=C([NH3+])CCCC1 104586159 573041173 /nfs/dbraw/zinc/04/11/73/573041173.db2.gz ZTOGYGRJDIWKAQ-UHFFFAOYSA-N 1 2 112.176 0.689 40 0 ACABLO C[NH+](C)Cc1ncc(N)cn1 85792147 573147858 /nfs/dbraw/zinc/14/78/58/573147858.db2.gz MJWBDVDCZLZLAJ-UHFFFAOYSA-N 1 2 152.201 0.120 40 0 ACABLO COC(=O)[C@H]1CCC2(CC2)C[NH2+]1 238360209 573334923 /nfs/dbraw/zinc/33/49/23/573334923.db2.gz DWVZIOXLHHQDPY-SSDOTTSWSA-N 1 2 169.224 0.692 40 0 ACABLO Cc1cnc(C(N)=[NH2+])s1 75847713 573709709 /nfs/dbraw/zinc/70/97/09/573709709.db2.gz XXVZKSAHUNVNAQ-UHFFFAOYSA-N 1 2 141.199 0.736 40 0 ACABLO CCCc1c(N)nc(N)[nH+]c1N 1749738 486708360 /nfs/dbraw/zinc/70/83/60/486708360.db2.gz BOJNOCOTMHAIJE-UHFFFAOYSA-N 1 2 167.216 0.176 40 0 ACABLO OCc1c[nH+]cn1CC1CC1 39080351 486723098 /nfs/dbraw/zinc/72/30/98/486723098.db2.gz SGZSVLDKVUEQRS-UHFFFAOYSA-N 1 2 152.197 0.785 40 0 ACABLO Cc1ccc(C(N)=[NH2+])c(O)c1 51581084 486740015 /nfs/dbraw/zinc/74/00/15/486740015.db2.gz DOFAJLSBTXWWMY-UHFFFAOYSA-N 1 2 150.181 0.985 40 0 ACABLO c1n[nH]c2c1CC[N@@H+]([C@H]1CCOC1)C2 671626174 486749222 /nfs/dbraw/zinc/74/92/22/486749222.db2.gz ODZQFFXRMMHNRE-VIFPVBQESA-N 1 2 193.250 0.557 40 0 ACABLO c1n[nH]c2c1CC[N@H+]([C@H]1CCOC1)C2 671626174 486749226 /nfs/dbraw/zinc/74/92/26/486749226.db2.gz ODZQFFXRMMHNRE-VIFPVBQESA-N 1 2 193.250 0.557 40 0 ACABLO c1[nH]nc2c1CC[N@@H+]([C@H]1CCOC1)C2 671626174 486749232 /nfs/dbraw/zinc/74/92/32/486749232.db2.gz ODZQFFXRMMHNRE-VIFPVBQESA-N 1 2 193.250 0.557 40 0 ACABLO c1[nH]nc2c1CC[N@H+]([C@H]1CCOC1)C2 671626174 486749240 /nfs/dbraw/zinc/74/92/40/486749240.db2.gz ODZQFFXRMMHNRE-VIFPVBQESA-N 1 2 193.250 0.557 40 0 ACABLO c1n[nH]c2c1CC[N@@H+]([C@@H]1CCOC1)C2 671626173 486749532 /nfs/dbraw/zinc/74/95/32/486749532.db2.gz ODZQFFXRMMHNRE-SECBINFHSA-N 1 2 193.250 0.557 40 0 ACABLO c1n[nH]c2c1CC[N@H+]([C@@H]1CCOC1)C2 671626173 486749535 /nfs/dbraw/zinc/74/95/35/486749535.db2.gz ODZQFFXRMMHNRE-SECBINFHSA-N 1 2 193.250 0.557 40 0 ACABLO c1[nH]nc2c1CC[N@@H+]([C@@H]1CCOC1)C2 671626173 486749540 /nfs/dbraw/zinc/74/95/40/486749540.db2.gz ODZQFFXRMMHNRE-SECBINFHSA-N 1 2 193.250 0.557 40 0 ACABLO c1[nH]nc2c1CC[N@H+]([C@@H]1CCOC1)C2 671626173 486749545 /nfs/dbraw/zinc/74/95/45/486749545.db2.gz ODZQFFXRMMHNRE-SECBINFHSA-N 1 2 193.250 0.557 40 0 ACABLO F[C@@H]1CCC[N@H+](CCc2c[nH]nn2)C1 902991814 582619836 /nfs/dbraw/zinc/61/98/36/582619836.db2.gz BVAMTWYBXZWIRI-MRVPVSSYSA-N 1 2 198.245 0.781 40 0 ACABLO F[C@@H]1CCC[N@@H+](CCc2c[nH]nn2)C1 902991814 582619840 /nfs/dbraw/zinc/61/98/40/582619840.db2.gz BVAMTWYBXZWIRI-MRVPVSSYSA-N 1 2 198.245 0.781 40 0 ACABLO F[C@H]1CCC[N@H+](CCc2c[nH]nn2)C1 902991815 582620608 /nfs/dbraw/zinc/62/06/08/582620608.db2.gz BVAMTWYBXZWIRI-QMMMGPOBSA-N 1 2 198.245 0.781 40 0 ACABLO F[C@H]1CCC[N@@H+](CCc2c[nH]nn2)C1 902991815 582620611 /nfs/dbraw/zinc/62/06/11/582620611.db2.gz BVAMTWYBXZWIRI-QMMMGPOBSA-N 1 2 198.245 0.781 40 0 ACABLO COc1ccnc(-n2cc[nH+]c2)n1 34413695 491021113 /nfs/dbraw/zinc/02/11/13/491021113.db2.gz MLTSBTVXGJSIOQ-UHFFFAOYSA-N 1 2 176.179 0.671 40 0 ACABLO COC(=O)c1c[nH]c2[nH+]ccc(N)c12 214887494 1188786217 /nfs/dbraw/zinc/78/62/17/1188786217.db2.gz RMGATXOPRNDRGS-UHFFFAOYSA-N 1 2 191.190 0.932 40 0 ACABLO Nc1c[nH+]cc(N2CC[C@H](O)C2)c1 122307224 325622069 /nfs/dbraw/zinc/62/20/69/325622069.db2.gz BRLMFRJYTCQRGA-VIFPVBQESA-N 1 2 179.223 0.235 40 0 ACABLO O[C@@H]1CCCN(c2cc[nH+]nc2)C1 225734834 132176785 /nfs/dbraw/zinc/17/67/85/132176785.db2.gz NCIMGPGEOYNXJI-SECBINFHSA-N 1 2 179.223 0.438 40 0 ACABLO O[C@H]1CCCN(c2cc[nH+]nc2)C1 225734858 132176946 /nfs/dbraw/zinc/17/69/46/132176946.db2.gz NCIMGPGEOYNXJI-VIFPVBQESA-N 1 2 179.223 0.438 40 0 ACABLO OC1CCN(c2cc[nH+]nc2)CC1 225734963 132176973 /nfs/dbraw/zinc/17/69/73/132176973.db2.gz FZNKYQTXTHOKGU-UHFFFAOYSA-N 1 2 179.223 0.438 40 0 ACABLO OCc1cccc(N2CCOCC2)[nH+]1 51041687 132192347 /nfs/dbraw/zinc/19/23/47/132192347.db2.gz YVXPFUKMMHYTDL-UHFFFAOYSA-N 1 2 194.234 0.411 40 0 ACABLO CC1=CC(C)=[NH+]n2nnnc2N1 5707190 343006741 /nfs/dbraw/zinc/00/67/41/343006741.db2.gz VBRRNPJVBPZAQE-UHFFFAOYSA-N 1 2 164.172 0.226 40 0 ACABLO CNC(=S)NCCCc1c[nH+]c[nH]1 5833911 343009144 /nfs/dbraw/zinc/00/91/44/343009144.db2.gz RGIDMSNTKAZSFO-UHFFFAOYSA-N 1 2 198.295 0.436 40 0 in-vitro ACABLO CNC(=S)NCCCc1c[nH]c[nH+]1 5833911 343009145 /nfs/dbraw/zinc/00/91/45/343009145.db2.gz RGIDMSNTKAZSFO-UHFFFAOYSA-N 1 2 198.295 0.436 40 0 in-vitro ACABLO Cn1n[o+]c(N)c1-c1ccccc1 12579546 343031921 /nfs/dbraw/zinc/03/19/21/343031921.db2.gz AAQISKKIVGLZLJ-UHFFFAOYSA-N 1 2 176.199 0.748 40 0 ACABLO CCn1c(C)c[nH+]c1CO 17810899 343047502 /nfs/dbraw/zinc/04/75/02/343047502.db2.gz PYASKCHCLGEAIA-UHFFFAOYSA-N 1 2 140.186 0.704 40 0 ACABLO CC1CCN([NH3+])CC1 19168377 343051516 /nfs/dbraw/zinc/05/15/16/343051516.db2.gz UQUHQKVINDTPNE-UHFFFAOYSA-N 1 2 114.192 0.592 40 0 ACABLO Cc1c(CO)[nH+]cn1C 39215827 343206521 /nfs/dbraw/zinc/20/65/21/343206521.db2.gz RJHNAUYZKXBDCF-UHFFFAOYSA-N 1 2 126.159 0.221 40 0 ACABLO CCC[NH2+]NCC 39270569 343209337 /nfs/dbraw/zinc/20/93/37/343209337.db2.gz MTVUDFBYBPMGMR-UHFFFAOYSA-N 1 2 102.181 0.511 40 0 ACABLO CCCN[NH2+]CC 39270569 343209338 /nfs/dbraw/zinc/20/93/38/343209338.db2.gz MTVUDFBYBPMGMR-UHFFFAOYSA-N 1 2 102.181 0.511 40 0 ACABLO C[N@H+](CCO)CC(=O)c1ccco1 48937277 343274928 /nfs/dbraw/zinc/27/49/28/343274928.db2.gz DPLYULQBPLQOIU-UHFFFAOYSA-N 1 2 183.207 0.386 40 0 ACABLO C[N@@H+](CCO)CC(=O)c1ccco1 48937277 343274930 /nfs/dbraw/zinc/27/49/30/343274930.db2.gz DPLYULQBPLQOIU-UHFFFAOYSA-N 1 2 183.207 0.386 40 0 ACABLO COC(=O)[C@@]1(C)C[N@H+](C)CCC1=O 60091308 343350678 /nfs/dbraw/zinc/35/06/78/343350678.db2.gz HOCCMCFPXFNQQT-VIFPVBQESA-N 1 2 185.223 0.070 40 0 ACABLO Cc1c[nH]nc1[C@]1(C)C[N@H+](C)CCO1 72187724 343559918 /nfs/dbraw/zinc/55/99/18/343559918.db2.gz JHDITQVUUPVUMN-JTQLQIEISA-N 1 2 195.266 0.895 40 0 ACABLO Cc1c[nH]nc1[C@]1(C)C[N@@H+](C)CCO1 72187724 343559919 /nfs/dbraw/zinc/55/99/19/343559919.db2.gz JHDITQVUUPVUMN-JTQLQIEISA-N 1 2 195.266 0.895 40 0 ACABLO Cc1cc2c(N)nc[nH+]n2c1 84324369 343634143 /nfs/dbraw/zinc/63/41/43/343634143.db2.gz KLKVKPZDFNWGMU-UHFFFAOYSA-N 1 2 148.169 0.620 40 0 ACABLO OCc1c[nH+]cn1C[C@@H]1CCCO1 85200001 343641454 /nfs/dbraw/zinc/64/14/54/343641454.db2.gz NFWKYZBMCITZGR-VIFPVBQESA-N 1 2 182.223 0.554 40 0 ACABLO C[N@H+]1Cc2cccc(C=O)c2[C@H](O)C1 96171899 343695009 /nfs/dbraw/zinc/69/50/09/343695009.db2.gz JEWQYNORGZAEBQ-SNVBAGLBSA-N 1 2 191.230 0.978 40 0 ACABLO Cc1cc2nc([C@H](C)[NH3+])cc(=O)n2[nH]1 100224488 343713261 /nfs/dbraw/zinc/71/32/61/343713261.db2.gz MCLQGDUAIXPRDM-LURJTMIESA-N 1 2 192.222 0.763 40 0 ACABLO C/[NH+]=c1/ccccn1C 19143263 166071797 /nfs/dbraw/zinc/07/17/97/166071797.db2.gz YTIQFTPTAXWDTB-FPLPWBNLSA-N 1 2 122.171 0.556 40 0 ACABLO C1CCCN(NC2=[NH+]CCO2)CC1 1639074 166089743 /nfs/dbraw/zinc/08/97/43/166089743.db2.gz BVSANVACGHQFRV-UHFFFAOYSA-N 1 2 183.255 0.753 40 0 ACABLO C1CN2CCC1C[NH2+]2 19170151 166095848 /nfs/dbraw/zinc/09/58/48/166095848.db2.gz QVCUKHQDEZNNOC-UHFFFAOYSA-N 1 2 112.176 0.217 40 0 ACABLO C=C([NH3+])OC 100345831 166140382 /nfs/dbraw/zinc/14/03/82/166140382.db2.gz SNKZOVJZKMCXJU-UHFFFAOYSA-N 1 2 73.095 0.063 40 0 ACABLO C=CC(=O)NCCc1c[nH+]c[nH]1 34493454 166157752 /nfs/dbraw/zinc/15/77/52/166157752.db2.gz PDNUJRVEYKRJFO-UHFFFAOYSA-N 1 2 165.196 0.254 40 0 in-vitro ACABLO C=CC(=O)NCCc1c[nH]c[nH+]1 34493454 166157754 /nfs/dbraw/zinc/15/77/54/166157754.db2.gz PDNUJRVEYKRJFO-UHFFFAOYSA-N 1 2 165.196 0.254 40 0 in-vitro ACABLO C=CC(=O)OCC[NH+]1CCOCC1 31319453 166159668 /nfs/dbraw/zinc/15/96/68/166159668.db2.gz HWNIMFWVBMOWHI-UHFFFAOYSA-N 1 2 185.223 0.048 40 0 ACABLO C=CS(=O)(=O)CC[NH+](C)C 1737025 166212172 /nfs/dbraw/zinc/21/21/72/166212172.db2.gz SGPOFLCTPJPLAU-UHFFFAOYSA-N 1 2 163.242 0.106 40 0 ACABLO CC(=[NH2+])N(C)C#N 35962149 166230260 /nfs/dbraw/zinc/23/02/60/166230260.db2.gz HPJZKYHLFXCFNU-UHFFFAOYSA-N 1 2 97.121 0.396 40 0 ACABLO CC(=O)CC[NH+]1CC1 1667845 166241486 /nfs/dbraw/zinc/24/14/86/166241486.db2.gz KSRUYBJHEPYPCD-UHFFFAOYSA-N 1 2 113.160 0.281 40 0 ACABLO CC(=O)CCn1cc[nH+]c1 5480858 166243349 /nfs/dbraw/zinc/24/33/49/166243349.db2.gz PWEPJVBKAXVQLX-UHFFFAOYSA-N 1 2 138.170 0.862 40 0 ACABLO CC(=O)NCCCn1cc[nH+]c1 5900001 166272445 /nfs/dbraw/zinc/27/24/45/166272445.db2.gz WROYMNFAZWHLSZ-UHFFFAOYSA-N 1 2 167.212 0.409 40 0 ACABLO CC(=O)NCc1cccc(N)[nH+]1 44831849 166277296 /nfs/dbraw/zinc/27/72/96/166277296.db2.gz HQSWCZDDQGJJPF-UHFFFAOYSA-N 1 2 165.196 0.300 40 0 ACABLO CC(=O)NCc1[nH]c(C)c(C)[nH+]1 72221340 166277399 /nfs/dbraw/zinc/27/73/99/166277399.db2.gz NHXAWSTZJGTHQN-UHFFFAOYSA-N 1 2 167.212 0.663 40 0 ACABLO CC(=O)C1=C(O)CC[N@@H+](C)C1 100095489 166300573 /nfs/dbraw/zinc/30/05/73/166300573.db2.gz PFJXQSBSEALQMI-ZETCQYMHSA-N 1 2 155.197 0.096 40 0 ACABLO CC(=O)C1=C(O)CC[N@H+](C)C1 100095489 166300575 /nfs/dbraw/zinc/30/05/75/166300575.db2.gz PFJXQSBSEALQMI-ZETCQYMHSA-N 1 2 155.197 0.096 40 0 ACABLO CC(=O)C1=C(O)CC[N@@H+](C)C1 1595530 166309391 /nfs/dbraw/zinc/30/93/91/166309391.db2.gz PFJXQSBSEALQMI-SSDOTTSWSA-N 1 2 155.197 0.096 40 0 ACABLO CC(=O)C1=C(O)CC[N@H+](C)C1 1595530 166309393 /nfs/dbraw/zinc/30/93/93/166309393.db2.gz PFJXQSBSEALQMI-SSDOTTSWSA-N 1 2 155.197 0.096 40 0 ACABLO CC(=O)c1cc(N)cc[nH+]1 104590708 166320214 /nfs/dbraw/zinc/32/02/14/166320214.db2.gz NRVJHSSTNWDSHT-UHFFFAOYSA-N 1 2 136.154 0.866 40 0 ACABLO CC(C)(C)C(=O)N[C@]1(O)C=CC=[NH+]C1 90615710 166345039 /nfs/dbraw/zinc/34/50/39/166345039.db2.gz CXMHEVZZDAQLHA-JTQLQIEISA-N 1 2 196.250 0.478 40 0 ACABLO CC(C)(C)C(=O)N[C@@]1(O)C=CC=[NH+]C1 90615707 166345973 /nfs/dbraw/zinc/34/59/73/166345973.db2.gz CXMHEVZZDAQLHA-SNVBAGLBSA-N 1 2 196.250 0.478 40 0 ACABLO CC(C)(C)OC(=O)NC1(F)C[NH2+]C1 265540608 166367594 /nfs/dbraw/zinc/36/75/94/166367594.db2.gz JZRQBMFBYRSCFQ-UHFFFAOYSA-N 1 2 190.218 0.780 40 0 ACABLO CC(C)(C)OC(=O)C[NH2+]CCCO 37390759 166369262 /nfs/dbraw/zinc/36/92/62/166369262.db2.gz CYECLFLURYIPIE-UHFFFAOYSA-N 1 2 189.255 0.300 40 0 ACABLO CC(C)(C)OC(=O)[C@@H]1CC[NH2+]1 22049322 166370714 /nfs/dbraw/zinc/37/07/14/166370714.db2.gz KHNFEQCEQIAFES-LURJTMIESA-N 1 2 157.213 0.690 40 0 in-vitro ACABLO CC(C)(C)OC(=O)[C@H]1CC[NH2+]1 39088049 166371563 /nfs/dbraw/zinc/37/15/63/166371563.db2.gz KHNFEQCEQIAFES-ZCFIWIBFSA-N 1 2 157.213 0.690 40 0 ACABLO CC(C)(C)c1nc2n(n1)CC[NH2+]C2 168239315 166390484 /nfs/dbraw/zinc/39/04/84/166390484.db2.gz KUASBBVZKOQOBX-UHFFFAOYSA-N 1 2 180.255 0.679 40 0 ACABLO CC(C)(C)c1nc(N)c(N)c[nH+]1 26460972 166390611 /nfs/dbraw/zinc/39/06/11/166390611.db2.gz ZKPUNCXNDMGFFH-UHFFFAOYSA-N 1 2 166.228 0.939 40 0 ACABLO CCCS(=O)(=O)CC[NH+](C)C 1722062 167022819 /nfs/dbraw/zinc/02/28/19/167022819.db2.gz OMTIZAYEEKDJMP-UHFFFAOYSA-N 1 2 179.285 0.373 40 0 ACABLO CCC[C@@H]1OCC[N@@H+]1CCO 1713944 167057025 /nfs/dbraw/zinc/05/70/25/167057025.db2.gz VCDQZZAJXYMRHZ-QMMMGPOBSA-N 1 2 159.229 0.437 40 0 ACABLO CCC[C@@H]1OCC[N@H+]1CCO 1713944 167057026 /nfs/dbraw/zinc/05/70/26/167057026.db2.gz VCDQZZAJXYMRHZ-QMMMGPOBSA-N 1 2 159.229 0.437 40 0 ACABLO CCC[C@H]([NH2+]C)C(=O)OC 96299014 167082900 /nfs/dbraw/zinc/08/29/00/167082900.db2.gz VDBZJMVINLMORV-LURJTMIESA-N 1 2 145.202 0.548 40 0 ACABLO CCC[C@H]1OCC[N@@H+]1CCO 2036513 167089997 /nfs/dbraw/zinc/08/99/97/167089997.db2.gz VCDQZZAJXYMRHZ-MRVPVSSYSA-N 1 2 159.229 0.437 40 0 ACABLO CCC[C@H]1OCC[N@H+]1CCO 2036513 167089998 /nfs/dbraw/zinc/08/99/98/167089998.db2.gz VCDQZZAJXYMRHZ-MRVPVSSYSA-N 1 2 159.229 0.437 40 0 ACABLO CCN(CC)C(=O)CC[NH+]1CC1 1636990 167160781 /nfs/dbraw/zinc/16/07/81/167160781.db2.gz CAGFHNOLWPXDGN-UHFFFAOYSA-N 1 2 170.256 0.561 40 0 ACABLO CCN(CC)C[C@@H]1COCC[NH2+]1 34223175 167169715 /nfs/dbraw/zinc/16/97/15/167169715.db2.gz HGWUGHJZLKPTHL-SECBINFHSA-N 1 2 172.272 0.317 40 0 ACABLO CCN(CC)C[C@H]1COCC[NH2+]1 34223177 167170733 /nfs/dbraw/zinc/17/07/33/167170733.db2.gz HGWUGHJZLKPTHL-VIFPVBQESA-N 1 2 172.272 0.317 40 0 ACABLO CCN([NH3+])CC 19167742 167194133 /nfs/dbraw/zinc/19/41/33/167194133.db2.gz IFZHGQSUNAKKSN-UHFFFAOYSA-N 1 2 88.154 0.202 40 0 in-vitro ACABLO CC[N@@H+]1CCC(=O)C1 1571971 167197813 /nfs/dbraw/zinc/19/78/13/167197813.db2.gz XXXQFHALDVELNQ-UHFFFAOYSA-N 1 2 113.160 0.281 40 0 in-vitro ACABLO CC[N@H+]1CCC(=O)C1 1571971 167197817 /nfs/dbraw/zinc/19/78/17/167197817.db2.gz XXXQFHALDVELNQ-UHFFFAOYSA-N 1 2 113.160 0.281 40 0 in-vitro ACABLO CC[NH+]1CCN(C(=O)CC(C)=O)CC1 19798184 167209752 /nfs/dbraw/zinc/20/97/52/167209752.db2.gz QUNGGRGLPQUNFL-UHFFFAOYSA-N 1 2 198.266 0.130 40 0 ACABLO CCNC(=S)NC1=[NH+]CCS1 16681741 167255064 /nfs/dbraw/zinc/25/50/64/167255064.db2.gz UTGGUSBWNDMMKA-UHFFFAOYSA-N 1 2 189.309 0.573 40 0 ACABLO CC[NH2+][C@@H](CC)C(=O)OCC 37447431 167283274 /nfs/dbraw/zinc/28/32/74/167283274.db2.gz HFEJENNUKAUMMS-ZETCQYMHSA-N 1 2 159.229 0.938 40 0 in-vitro ACABLO CC[NH2+][C@H](CC)C(=O)OCC 37447432 167298745 /nfs/dbraw/zinc/29/87/45/167298745.db2.gz HFEJENNUKAUMMS-SSDOTTSWSA-N 1 2 159.229 0.938 40 0 in-vitro ACABLO CCNc1cc[nH+]nc1 168244605 167313538 /nfs/dbraw/zinc/31/35/38/167313538.db2.gz BKLRUHXJKBGDME-UHFFFAOYSA-N 1 2 123.159 0.908 40 0 ACABLO CCOC(=O)CC(C)=[NH+]n1cnnc1 2573041 167318200 /nfs/dbraw/zinc/31/82/00/167318200.db2.gz XVZRDSUYUFVMCG-QPJJXVBHSA-N 1 2 196.210 0.289 40 0 ACABLO CCOC(=O)CCOCC[NH+]1CC1 4775887 167329581 /nfs/dbraw/zinc/32/95/81/167329581.db2.gz ROXLSIOZWZCFDZ-UHFFFAOYSA-N 1 2 187.239 0.272 40 0 ACABLO CCOC(=O)CCc1c[nH+]c[nH]1 1589282 167333132 /nfs/dbraw/zinc/33/31/32/167333132.db2.gz LWHFDBRSCJFSGR-UHFFFAOYSA-N 1 2 168.196 0.905 40 0 ACABLO CCOC(=O)CCc1c[nH]c[nH+]1 1589282 167333133 /nfs/dbraw/zinc/33/31/33/167333133.db2.gz LWHFDBRSCJFSGR-UHFFFAOYSA-N 1 2 168.196 0.905 40 0 ACABLO CCOC(=O)C[C@H](C)[NH+]1CC1 1667867 167337081 /nfs/dbraw/zinc/33/70/81/167337081.db2.gz QTFXPUSOHNEUAS-ZETCQYMHSA-N 1 2 157.213 0.644 40 0 ACABLO CCOC(=O)Cc1[nH]cc[nH+]1 39091017 167339653 /nfs/dbraw/zinc/33/96/53/167339653.db2.gz KLCOGRIYZVTKIY-UHFFFAOYSA-N 1 2 154.169 0.515 40 0 ACABLO CCOC(=O)[C@@H]([NH3+])CSC(C)=O 33961645 167349007 /nfs/dbraw/zinc/34/90/07/167349007.db2.gz ZWHMJCUATABWOE-LURJTMIESA-N 1 2 191.252 0.157 40 0 ACABLO CCOC(=O)[C@@H]([NH3+])c1ccc(O)cc1 31352121 167351279 /nfs/dbraw/zinc/35/12/79/167351279.db2.gz CVWJDUUVFSVART-VIFPVBQESA-N 1 2 195.218 0.955 40 0 in-vitro ACABLO CCOC(=O)[C@@H]1CC[N@@H+]1C 5717353 167352242 /nfs/dbraw/zinc/35/22/42/167352242.db2.gz QBULRTGDECWCKE-LURJTMIESA-N 1 2 143.186 0.254 40 0 ACABLO CCOC(=O)[C@@H]1CC[N@H+]1C 5717353 167352247 /nfs/dbraw/zinc/35/22/47/167352247.db2.gz QBULRTGDECWCKE-LURJTMIESA-N 1 2 143.186 0.254 40 0 ACABLO CCOC(=O)[C@@H]1C(=O)NC(C)=[NH+][C@@H]1C 98086090 167352405 /nfs/dbraw/zinc/35/24/05/167352405.db2.gz SPKOUTLCXCMIJO-VDTYLAMSSA-N 1 2 198.222 0.102 40 0 ACABLO CCOC(=O)[C@@H]1C(=O)NC(C)=[NH+][C@H]1C 98086088 167352702 /nfs/dbraw/zinc/35/27/02/167352702.db2.gz SPKOUTLCXCMIJO-FSPLSTOPSA-N 1 2 198.222 0.102 40 0 ACABLO CCOC(=O)[C@@H]1C[C@H](C)CC[NH2+]1 34027392 167354259 /nfs/dbraw/zinc/35/42/59/167354259.db2.gz GHBNOCBWSUHAAA-SFYZADRCSA-N 1 2 171.240 0.938 40 0 in-vitro ACABLO CCOC(=O)[C@H]([NH3+])c1ccc(O)cc1 31352124 167358383 /nfs/dbraw/zinc/35/83/83/167358383.db2.gz CVWJDUUVFSVART-SECBINFHSA-N 1 2 195.218 0.955 40 0 ACABLO CCOC(=O)[C@H]1CC[N@@H+]1C 5717635 167360984 /nfs/dbraw/zinc/36/09/84/167360984.db2.gz QBULRTGDECWCKE-ZCFIWIBFSA-N 1 2 143.186 0.254 40 0 ACABLO CCOC(=O)[C@H]1CC[N@H+]1C 5717635 167360986 /nfs/dbraw/zinc/36/09/86/167360986.db2.gz QBULRTGDECWCKE-ZCFIWIBFSA-N 1 2 143.186 0.254 40 0 ACABLO CCOC(=O)[C@H]1C(=O)NC(C)=[NH+][C@@H]1C 98086089 167361106 /nfs/dbraw/zinc/36/11/06/167361106.db2.gz SPKOUTLCXCMIJO-IYSWYEEDSA-N 1 2 198.222 0.102 40 0 ACABLO CCOC(=O)[C@H]1C(=O)NC(C)=[NH+][C@H]1C 98086087 167361556 /nfs/dbraw/zinc/36/15/56/167361556.db2.gz SPKOUTLCXCMIJO-CAHLUQPWSA-N 1 2 198.222 0.102 40 0 ACABLO CCOC(=O)[C@H]1C[C@@H](C)CC[NH2+]1 34628909 167364010 /nfs/dbraw/zinc/36/40/10/167364010.db2.gz GHBNOCBWSUHAAA-JGVFFNPUSA-N 1 2 171.240 0.938 40 0 in-vitro ACABLO CCOC(=O)c1cc(N)c(N)c[nH+]1 66327867 167368484 /nfs/dbraw/zinc/36/84/84/167368484.db2.gz XFGYUNVIMSXNNA-UHFFFAOYSA-N 1 2 181.195 0.423 40 0 ACABLO CCOC1=[NH+][C@H](C)[C@@H](C)N1 1585606 167380534 /nfs/dbraw/zinc/38/05/34/167380534.db2.gz SBYJCSPMFRJAJN-PHDIDXHHSA-N 1 2 142.202 0.759 40 0 ACABLO CCOC1=[NH+][C@@H](C)[C@H](C)N1 1585605 167381116 /nfs/dbraw/zinc/38/11/16/167381116.db2.gz SBYJCSPMFRJAJN-WDSKDSINSA-N 1 2 142.202 0.759 40 0 ACABLO CCOC1=[NH+][C@@H](C)[C@@H](C)N1 1585604 167381269 /nfs/dbraw/zinc/38/12/69/167381269.db2.gz SBYJCSPMFRJAJN-OLQVQODUSA-N 1 2 142.202 0.759 40 0 ACABLO CCOCCCn1c[nH+]cc1CO 2526908 167388824 /nfs/dbraw/zinc/38/88/24/167388824.db2.gz KSSLQCRAAHDOGG-UHFFFAOYSA-N 1 2 184.239 0.802 40 0 ACABLO C[NH+](C)CCNc1ncc(N)cn1 40455238 167838311 /nfs/dbraw/zinc/83/83/11/167838311.db2.gz MHPKCVHJGBUUSE-UHFFFAOYSA-N 1 2 181.243 0.032 40 0 in-vitro ACABLO CNc1n[n+]2c(s1)CCCC2 1730274 167982270 /nfs/dbraw/zinc/98/22/70/167982270.db2.gz IYXJCYPGAACMOI-ZCFIWIBFSA-N 1 2 170.261 0.817 40 0 ACABLO C[NH2+]NCCCCC(=O)NC(C)C 19167020 168026280 /nfs/dbraw/zinc/02/62/80/168026280.db2.gz RBTYDPZAECELDZ-UHFFFAOYSA-N 1 2 187.287 0.405 40 0 ACABLO CNc1cc(=S)[nH+]c(N)[nH]1 1670210 168062408 /nfs/dbraw/zinc/06/24/08/168062408.db2.gz QTZYADJQZKBXIX-UHFFFAOYSA-N 1 2 156.214 0.763 40 0 ACABLO CNc1nc(C)[nH+]c(NC)n1 1673366 168070319 /nfs/dbraw/zinc/07/03/19/168070319.db2.gz FEJVUYGOBVOALE-UHFFFAOYSA-N 1 2 153.189 0.263 40 0 ACABLO CNc1[nH+]cc(CO)cc1C 72222010 168072334 /nfs/dbraw/zinc/07/23/34/168072334.db2.gz YCTIDLSJMXKECX-UHFFFAOYSA-N 1 2 152.197 0.924 40 0 ACABLO CNc1nc[nH+]c(C)c1N 26475005 168073895 /nfs/dbraw/zinc/07/38/95/168073895.db2.gz YHJXSEPLUFOAGM-UHFFFAOYSA-N 1 2 138.174 0.409 40 0 ACABLO CNc1ncnc2c1C[N@H+](C)CC2 72221019 168074156 /nfs/dbraw/zinc/07/41/56/168074156.db2.gz TYZOFSKZTWXUKG-UHFFFAOYSA-N 1 2 178.239 0.506 40 0 ACABLO CNc1ncnc2c1C[N@@H+](C)CC2 72221019 168074159 /nfs/dbraw/zinc/07/41/59/168074159.db2.gz TYZOFSKZTWXUKG-UHFFFAOYSA-N 1 2 178.239 0.506 40 0 ACABLO COC(=O)/C=C/c1ccc(N)[nH+]c1 53278201 168078125 /nfs/dbraw/zinc/07/81/25/168078125.db2.gz SIURSMPFFMLOEH-HWKANZROSA-N 1 2 178.191 0.850 40 0 ACABLO COC(=O)C1([NH+](C)C)CC1 217608862 168082502 /nfs/dbraw/zinc/08/25/02/168082502.db2.gz LSNWVXGACWPGLM-UHFFFAOYSA-N 1 2 143.186 0.254 40 0 ACABLO COC(=O)C1=C(O)CC[N@H+](C)C1 19798183 168082775 /nfs/dbraw/zinc/08/27/75/168082775.db2.gz ALLQZGCZLYVUAS-UHFFFAOYSA-N 1 2 171.196 0.307 40 0 ACABLO COC(=O)C1=C(O)CC[N@@H+](C)C1 19798183 168082776 /nfs/dbraw/zinc/08/27/76/168082776.db2.gz ALLQZGCZLYVUAS-UHFFFAOYSA-N 1 2 171.196 0.307 40 0 ACABLO COC(=O)C1C[N@H+](C)CCC1=O 19798183 168082778 /nfs/dbraw/zinc/08/27/78/168082778.db2.gz ALLQZGCZLYVUAS-UHFFFAOYSA-N 1 2 171.196 0.307 40 0 ACABLO COC(=O)C1C[N@@H+](C)CCC1=O 19798183 168082779 /nfs/dbraw/zinc/08/27/79/168082779.db2.gz ALLQZGCZLYVUAS-UHFFFAOYSA-N 1 2 171.196 0.307 40 0 ACABLO COC(=O)CC[N@@H+]1C[C@@H]1C 1684947 168087179 /nfs/dbraw/zinc/08/71/79/168087179.db2.gz SJBBVDWFSHQCSC-UUEFVBAFSA-N 1 2 143.186 0.254 40 0 ACABLO COC(=O)CC[N@H+]1C[C@@H]1C 1684947 168087180 /nfs/dbraw/zinc/08/71/80/168087180.db2.gz SJBBVDWFSHQCSC-UUEFVBAFSA-N 1 2 143.186 0.254 40 0 ACABLO COC(=O)CC[N@@H+]1CC1(C)C 5004543 168087341 /nfs/dbraw/zinc/08/73/41/168087341.db2.gz QYEWVKCDJGEIRT-UHFFFAOYSA-N 1 2 157.213 0.644 40 0 ACABLO COC(=O)CC[N@H+]1CC1(C)C 5004543 168087343 /nfs/dbraw/zinc/08/73/43/168087343.db2.gz QYEWVKCDJGEIRT-UHFFFAOYSA-N 1 2 157.213 0.644 40 0 ACABLO COC(=O)CC[N@@H+]1C[C@H]1C 2046062 168087436 /nfs/dbraw/zinc/08/74/36/168087436.db2.gz SJBBVDWFSHQCSC-XPJFZRNWSA-N 1 2 143.186 0.254 40 0 ACABLO COC(=O)CC[N@H+]1C[C@H]1C 2046062 168087438 /nfs/dbraw/zinc/08/74/38/168087438.db2.gz SJBBVDWFSHQCSC-XPJFZRNWSA-N 1 2 143.186 0.254 40 0 ACABLO COC(=O)CCc1[nH+]ccn1C 40539525 168090140 /nfs/dbraw/zinc/09/01/40/168090140.db2.gz AFTLZPPPLWNJKU-UHFFFAOYSA-N 1 2 168.196 0.526 40 0 in-vitro ACABLO COC(=O)N(C)c1ccc[nH+]c1N 95097711 168098767 /nfs/dbraw/zinc/09/87/67/168098767.db2.gz RAIXYFBKEQAJRP-UHFFFAOYSA-N 1 2 181.195 0.866 40 0 ACABLO COC(=O)[C@@H](C)[NH2+]C[C@@H]1CCCO1 22123025 168104963 /nfs/dbraw/zinc/10/49/63/168104963.db2.gz DEISGJZWVOGAGZ-SFYZADRCSA-N 1 2 187.239 0.317 40 0 ACABLO COC(=O)[C@@H](C)[NH2+]C[C@H]1CCCO1 22123033 168105332 /nfs/dbraw/zinc/10/53/32/168105332.db2.gz DEISGJZWVOGAGZ-HTQZYQBOSA-N 1 2 187.239 0.317 40 0 ACABLO COC(=O)[C@@H]([NH3+])Cc1nccs1 44327699 168106738 /nfs/dbraw/zinc/10/67/38/168106738.db2.gz 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COC(=O)[C@@H]1[NH2+]CCC[C@@H]1C 147889272 168114465 /nfs/dbraw/zinc/11/44/65/168114465.db2.gz XLUMYCGNCPXPIY-NKWVEPMBSA-N 1 2 157.213 0.548 40 0 ACABLO COC(=O)[C@@]1([NH3+])CCc2ccccc21 34195873 168115788 /nfs/dbraw/zinc/11/57/88/168115788.db2.gz LMEYOVHVNJPYHW-LLVKDONJSA-N 1 2 191.230 0.960 40 0 ACABLO COC(=O)[C@H](C)[NH2+]C[C@H]1CCCO1 22123036 168117126 /nfs/dbraw/zinc/11/71/26/168117126.db2.gz DEISGJZWVOGAGZ-JGVFFNPUSA-N 1 2 187.239 0.317 40 0 ACABLO COC(=O)[C@H](C)[NH2+]C[C@@H]1CCCO1 22123029 168118125 /nfs/dbraw/zinc/11/81/25/168118125.db2.gz DEISGJZWVOGAGZ-YUMQZZPRSA-N 1 2 187.239 0.317 40 0 ACABLO COC(=O)[C@H]([NH3+])Cc1nccs1 44327695 168119021 /nfs/dbraw/zinc/11/90/21/168119021.db2.gz WAUXFATTYFOAHS-RXMQYKEDSA-N 1 2 186.236 0.186 40 0 ACABLO COC(=O)[C@H]([NH3+])Cc1cncs1 44329098 168119162 /nfs/dbraw/zinc/11/91/62/168119162.db2.gz GZQDISOEIGTEIY-ZCFIWIBFSA-N 1 2 186.236 0.186 40 0 ACABLO COC(=O)[C@H]1C[C@H]1c1c[nH+]c[nH]1 225756154 168122171 /nfs/dbraw/zinc/12/21/71/168122171.db2.gz WCDZMUGDPXWHCG-RITPCOANSA-N 1 2 166.180 0.686 40 0 ACABLO COC(=O)[C@H]1C[C@H]1c1c[nH]c[nH+]1 225756154 168122173 /nfs/dbraw/zinc/12/21/73/168122173.db2.gz WCDZMUGDPXWHCG-RITPCOANSA-N 1 2 166.180 0.686 40 0 ACABLO COC(=O)[C@H]1C[C@@H]1c1c[nH+]c[nH]1 225756106 168122276 /nfs/dbraw/zinc/12/22/76/168122276.db2.gz WCDZMUGDPXWHCG-WDSKDSINSA-N 1 2 166.180 0.686 40 0 ACABLO COC(=O)[C@H]1C[C@@H]1c1c[nH]c[nH+]1 225756106 168122279 /nfs/dbraw/zinc/12/22/79/168122279.db2.gz WCDZMUGDPXWHCG-WDSKDSINSA-N 1 2 166.180 0.686 40 0 ACABLO COC(=O)[C@H]1[NH2+]CCC[C@@H]1C 147889476 168124624 /nfs/dbraw/zinc/12/46/24/168124624.db2.gz XLUMYCGNCPXPIY-BQBZGAKWSA-N 1 2 157.213 0.548 40 0 ACABLO COC(=O)[C@]1([NH3+])CCc2ccccc21 34195871 168125333 /nfs/dbraw/zinc/12/53/33/168125333.db2.gz LMEYOVHVNJPYHW-NSHDSACASA-N 1 2 191.230 0.960 40 0 ACABLO COC(=O)c1cc(N)c(C)c[nH+]1 89157613 168128776 /nfs/dbraw/zinc/12/87/76/168128776.db2.gz GIBDALIONVCQAL-UHFFFAOYSA-N 1 2 166.180 0.759 40 0 ACABLO COC(=O)c1cc(C)[nH+]c(N)c1 95830678 168129570 /nfs/dbraw/zinc/12/95/70/168129570.db2.gz XXFVJWCKNWSTCY-UHFFFAOYSA-N 1 2 166.180 0.759 40 0 ACABLO COC(=O)c1ccc(C)[nH+]c1N 34195708 168130723 /nfs/dbraw/zinc/13/07/23/168130723.db2.gz PUQVMSHLTBZBKX-UHFFFAOYSA-N 1 2 166.180 0.759 40 0 ACABLO COC(C)(C)[C@@H]1CCCN1[NH3+] 19169075 168140375 /nfs/dbraw/zinc/14/03/75/168140375.db2.gz IPFWMHRLLPDMCC-ZETCQYMHSA-N 1 2 158.245 0.750 40 0 ACABLO COC(C)(C)[C@H]1CCCN1[NH3+] 19168364 168141188 /nfs/dbraw/zinc/14/11/88/168141188.db2.gz IPFWMHRLLPDMCC-SSDOTTSWSA-N 1 2 158.245 0.750 40 0 ACABLO COCC1CCN([NH3+])CC1 71478525 168150070 /nfs/dbraw/zinc/15/00/70/168150070.db2.gz BOOHKOHXUGUCGE-UHFFFAOYSA-N 1 2 144.218 0.219 40 0 ACABLO COCCOc1cc[nH+]c(CO)c1C 39117605 168172210 /nfs/dbraw/zinc/17/22/10/168172210.db2.gz OJXBKDFFQFGLTF-UHFFFAOYSA-N 1 2 197.234 0.908 40 0 ACABLO COCCc1nc(N)cc(C)[nH+]1 50845230 168175390 /nfs/dbraw/zinc/17/53/90/168175390.db2.gz VZTVSUKTMWSTOG-UHFFFAOYSA-N 1 2 167.212 0.556 40 0 ACABLO COCCc1c[nH+]cc(N)c1 96528281 168175734 /nfs/dbraw/zinc/17/57/34/168175734.db2.gz UJDYESVNMSMSIC-UHFFFAOYSA-N 1 2 152.197 0.853 40 0 ACABLO COCc1c[nH+]c(C)nc1N 3133995 168195204 /nfs/dbraw/zinc/19/52/04/168195204.db2.gz NQHSRVYHHWWPCZ-UHFFFAOYSA-N 1 2 153.185 0.514 40 0 ACABLO COCc1nnc([C@@H]([NH3+])C(C)C)[nH]1 95534750 168195886 /nfs/dbraw/zinc/19/58/86/168195886.db2.gz VDGZZWOEGABSMU-ZETCQYMHSA-N 1 2 184.243 0.607 40 0 ACABLO COCc1nnc([C@H]([NH3+])C(C)C)[nH]1 95534751 168196968 /nfs/dbraw/zinc/19/69/68/168196968.db2.gz VDGZZWOEGABSMU-SSDOTTSWSA-N 1 2 184.243 0.607 40 0 ACABLO COc1c(CO)c[nH+]c(CO)c1C 44136234 168225927 /nfs/dbraw/zinc/22/59/27/168225927.db2.gz CMWLUTITIFTTKX-UHFFFAOYSA-N 1 2 183.207 0.383 40 0 in-vitro ACABLO COc1ccc(C[NH+]2CC(O)C2)cc1 34161151 168250859 /nfs/dbraw/zinc/25/08/59/168250859.db2.gz GDVPFRRDMUZZTR-UHFFFAOYSA-N 1 2 193.246 0.872 40 0 ACABLO COc1cccc(N(C)N)[nH+]1 199546885 168269170 /nfs/dbraw/zinc/26/91/70/168269170.db2.gz DNBJMPRQYMCRGN-UHFFFAOYSA-N 1 2 153.185 0.400 40 0 ACABLO COc1c[nH+]c(N)c(N)c1 34361451 168281981 /nfs/dbraw/zinc/28/19/81/168281981.db2.gz QQEYMWZZKHKJGZ-UHFFFAOYSA-N 1 2 139.158 0.255 40 0 in-vitro ACABLO COc1c[nH+]c(N)c(OC)c1 59216160 168282019 /nfs/dbraw/zinc/28/20/19/168282019.db2.gz TXVOSEINOBERAQ-UHFFFAOYSA-N 1 2 154.169 0.681 40 0 ACABLO COc1n[nH+]c(C)cc1N 1695387 168289504 /nfs/dbraw/zinc/28/95/04/168289504.db2.gz RJGYNLPBOWRZGL-UHFFFAOYSA-N 1 2 139.158 0.376 40 0 ACABLO CSC(=O)N1CC[NH+](C)CC1 31638056 168296361 /nfs/dbraw/zinc/29/63/61/168296361.db2.gz UTUARDKINWECTA-UHFFFAOYSA-N 1 2 174.269 0.717 40 0 ACABLO CSC(=N)N[NH+]=C(N)SC 6425100 168297425 /nfs/dbraw/zinc/29/74/25/168297425.db2.gz FMAOSPKGSOCLQK-UHFFFAOYSA-N 1 2 178.286 0.676 40 0 ACABLO CSc1nc(NCCO)cc(C)[nH+]1 11849570 168315423 /nfs/dbraw/zinc/31/54/23/168315423.db2.gz JUILMOAIAHXNNE-UHFFFAOYSA-N 1 2 199.279 0.911 40 0 ACABLO C[C@@H](C(N)=O)[N@@H+]1CCC=C(F)C1 307308302 168329018 /nfs/dbraw/zinc/32/90/18/168329018.db2.gz AAAQHBWKQNRSJZ-LURJTMIESA-N 1 2 172.203 0.419 40 0 ACABLO C[C@@H](C(N)=O)[N@H+]1CCC=C(F)C1 307308302 168329019 /nfs/dbraw/zinc/32/90/19/168329019.db2.gz AAAQHBWKQNRSJZ-LURJTMIESA-N 1 2 172.203 0.419 40 0 ACABLO C[C@@H](O)C[N@@H+]1C[C@H]1C 1684946 168393081 /nfs/dbraw/zinc/39/30/81/168393081.db2.gz CJOCKSGVKIOKFQ-CQMSUOBXSA-N 1 2 115.176 0.071 40 0 ACABLO C[C@@H](O)C[N@H+]1C[C@H]1C 1684946 168393084 /nfs/dbraw/zinc/39/30/84/168393084.db2.gz CJOCKSGVKIOKFQ-CQMSUOBXSA-N 1 2 115.176 0.071 40 0 ACABLO Cc1c[nH]c([C@@H]2COCC[NH2+]2)n1 39132675 168720135 /nfs/dbraw/zinc/72/01/35/168720135.db2.gz FDVULODKUUAYRY-ZETCQYMHSA-N 1 2 167.212 0.379 40 0 ACABLO Cc1cc2[nH+]cn(CCO)c2cc1N 223769496 168792296 /nfs/dbraw/zinc/79/22/96/168792296.db2.gz DVFLOUNGONWORL-UHFFFAOYSA-N 1 2 191.234 0.919 40 0 ACABLO Cc1[nH+]c(N)sc1N 37594143 168946476 /nfs/dbraw/zinc/94/64/76/168946476.db2.gz LOKDVMWTEJZRAV-UHFFFAOYSA-N 1 2 129.188 0.616 40 0 ACABLO Cc1noc(C[NH+]2CCSCC2)n1 334736908 169000856 /nfs/dbraw/zinc/00/08/56/169000856.db2.gz VKZCTILNIRDBIR-UHFFFAOYSA-N 1 2 199.279 0.927 40 0 ACABLO Cc1noc([C@H]2C[C@H](F)C[NH2+]2)n1 307059426 169003493 /nfs/dbraw/zinc/00/34/93/169003493.db2.gz MPCPLUYCUPHVMZ-NTSWFWBYSA-N 1 2 171.175 0.751 40 0 ACABLO Cc1oncc1C[NH+]1CCOCC1 306307105 169012905 /nfs/dbraw/zinc/01/29/05/169012905.db2.gz JRTYTVDVKIMTOM-UHFFFAOYSA-N 1 2 182.223 0.815 40 0 ACABLO ClC1=[NH+]CCN1 1670679 169017807 /nfs/dbraw/zinc/01/78/07/169017807.db2.gz BFYRXCWLDJORHM-UHFFFAOYSA-N 1 2 104.540 0.184 40 0 ACABLO Cn1c(=O)ccc2c(N)[nH+]ccc21 26460251 169029078 /nfs/dbraw/zinc/02/90/78/169029078.db2.gz MZIOPSROCDQGOR-UHFFFAOYSA-N 1 2 175.191 0.516 40 0 ACABLO Cn1c(CO)cc2c[nH+]cnc21 238532858 169033191 /nfs/dbraw/zinc/03/31/91/169033191.db2.gz DFLDPMFFOBIGJU-UHFFFAOYSA-N 1 2 163.180 0.461 40 0 ACABLO Cn1c(N)ccc1[NH3+] 39118340 169033977 /nfs/dbraw/zinc/03/39/77/169033977.db2.gz TZHRDFVYXJWVQB-UHFFFAOYSA-N 1 2 111.148 0.190 40 0 ACABLO Cn1cc(-c2[nH]cc[nH+]2)cn1 72226264 169036142 /nfs/dbraw/zinc/03/61/42/169036142.db2.gz ZUOORXLHAJKTBB-UHFFFAOYSA-N 1 2 148.169 0.810 40 0 ACABLO Cn1cc(NCc2[nH]cc[nH+]2)cn1 49714848 169041267 /nfs/dbraw/zinc/04/12/67/169041267.db2.gz LKZQHXSIRVPJEY-UHFFFAOYSA-N 1 2 177.211 0.755 40 0 ACABLO Cn1cc2[nH+]cnc(N)c2c1 96524200 169043127 /nfs/dbraw/zinc/04/31/27/169043127.db2.gz JSXZJAIOLOXNHZ-UHFFFAOYSA-N 1 2 148.169 0.551 40 0 ACABLO Cn1ccc(NCc2[nH]cc[nH+]2)n1 49715465 169045998 /nfs/dbraw/zinc/04/59/98/169045998.db2.gz WDCNXAIUOPGRPV-UHFFFAOYSA-N 1 2 177.211 0.755 40 0 ACABLO Cn1ccc2c(C=O)[nH+]cnc21 238550807 169047056 /nfs/dbraw/zinc/04/70/56/169047056.db2.gz VNDJWGQXOMGBQQ-UHFFFAOYSA-N 1 2 161.164 0.781 40 0 ACABLO Cn1ccc2c[nH+]c(CO)nc21 238552218 169048032 /nfs/dbraw/zinc/04/80/32/169048032.db2.gz BDBHJYXOHYBNHC-UHFFFAOYSA-N 1 2 163.180 0.461 40 0 ACABLO Cn1ccc2c[nH+]c(C=O)nc21 238552175 169048696 /nfs/dbraw/zinc/04/86/96/169048696.db2.gz UDUYCARSGBPRCL-UHFFFAOYSA-N 1 2 161.164 0.781 40 0 ACABLO Cn1cccc1C[NH+]1CCOCC1 31623570 169049778 /nfs/dbraw/zinc/04/97/78/169049778.db2.gz ZPPCOAPTXYJLTG-UHFFFAOYSA-N 1 2 180.251 0.857 40 0 ACABLO CN1N=C(C2CC[NH2+]CC2)CC1=O 100379789 169061145 /nfs/dbraw/zinc/06/11/45/169061145.db2.gz VWRAHSKARZBQOY-UHFFFAOYSA-N 1 2 181.239 0.593 40 0 ACABLO Cn1[nH]c2c(c1=O)[C@H]1CC[C@@H](C2)[NH2+]1 74305151 169062444 /nfs/dbraw/zinc/06/24/44/169062444.db2.gz RENYOKZQMLUIFX-NTSWFWBYSA-N 1 2 179.223 0.475 40 0 ACABLO Cn1[nH]c2c(c1=O)[C@@H]1CC[C@H](C2)[NH2+]1 74305149 169063440 /nfs/dbraw/zinc/06/34/40/169063440.db2.gz RENYOKZQMLUIFX-RITPCOANSA-N 1 2 179.223 0.475 40 0 ACABLO Cn1[nH]c([C@@H]2CCC[NH2+]2)cc1=O 100652380 169063884 /nfs/dbraw/zinc/06/38/84/169063884.db2.gz WZXYJMKSPAGAHR-LURJTMIESA-N 1 2 167.212 0.550 40 0 ACABLO Cn1[nH]c([C@H]2CCC[NH2+]2)cc1=O 100652381 169064117 /nfs/dbraw/zinc/06/41/17/169064117.db2.gz WZXYJMKSPAGAHR-ZCFIWIBFSA-N 1 2 167.212 0.550 40 0 ACABLO Cn1ncc2c(N3CC3)[nH+]cnc21 1668439 169064494 /nfs/dbraw/zinc/06/44/94/169064494.db2.gz KNCBNXOPWSBQKU-UHFFFAOYSA-N 1 2 175.195 0.183 40 0 ACABLO NC(=[NH2+])c1coc(Cl)n1 211873167 169141132 /nfs/dbraw/zinc/14/11/32/169141132.db2.gz GDUZEIYATIIDCE-UHFFFAOYSA-N 1 2 145.549 0.612 40 0 ACABLO N[NH+]=C(N)NC1CCCCC1 1577957 169143472 /nfs/dbraw/zinc/14/34/72/169143472.db2.gz GYOATRRGSXQXCN-UHFFFAOYSA-N 1 2 156.233 0.307 40 0 ACABLO NC(=O)[C@@H]([NH3+])[C@@H](F)c1ccccc1 1589463 169159244 /nfs/dbraw/zinc/15/92/44/169159244.db2.gz BSQAAMJFMNZUMZ-YUMQZZPRSA-N 1 2 182.198 0.510 40 0 ACABLO NC(=O)[C@@H]([NH3+])c1c(F)cccc1F 37460174 169159307 /nfs/dbraw/zinc/15/93/07/169159307.db2.gz WDXYXEUSVDBSKH-ZETCQYMHSA-N 1 2 186.161 0.450 40 0 ACABLO NC(=O)[C@@H]([NH3+])[C@H](F)c1ccccc1 1589464 169159703 /nfs/dbraw/zinc/15/97/03/169159703.db2.gz BSQAAMJFMNZUMZ-SFYZADRCSA-N 1 2 182.198 0.510 40 0 ACABLO NC(=O)[C@H]([NH3+])c1c(F)cccc1F 37460175 169162177 /nfs/dbraw/zinc/16/21/77/169162177.db2.gz WDXYXEUSVDBSKH-SSDOTTSWSA-N 1 2 186.161 0.450 40 0 ACABLO NC(=O)[C@H]([NH3+])[C@@H](F)c1ccccc1 1589465 169162269 /nfs/dbraw/zinc/16/22/69/169162269.db2.gz BSQAAMJFMNZUMZ-JGVFFNPUSA-N 1 2 182.198 0.510 40 0 ACABLO NC(=O)[C@H]([NH3+])[C@H](F)c1ccccc1 1589466 169162455 /nfs/dbraw/zinc/16/24/55/169162455.db2.gz BSQAAMJFMNZUMZ-HTQZYQBOSA-N 1 2 182.198 0.510 40 0 ACABLO NC(=S)c1cc[nH+]c(N)c1 19434606 169167594 /nfs/dbraw/zinc/16/75/94/169167594.db2.gz RWTVHGBAJJTNBQ-UHFFFAOYSA-N 1 2 153.210 0.298 40 0 ACABLO NC(=[NH2+])C1C=Nc2ccccc21 38188295 169167853 /nfs/dbraw/zinc/16/78/53/169167853.db2.gz KKHVHBZGWRHSSH-UHFFFAOYSA-N 1 2 159.192 0.989 40 0 ACABLO NC(=S)c1c[nH+]ccc1N 82046691 169168331 /nfs/dbraw/zinc/16/83/31/169168331.db2.gz UGFYAEGCZZVYQS-UHFFFAOYSA-N 1 2 153.210 0.298 40 0 ACABLO [NH3+]CCCNc1[nH+]cccc1C(=O)[O-] 6732127 169183194 /nfs/dbraw/zinc/18/31/94/169183194.db2.gz HTITYDAUGKFYIG-UHFFFAOYSA-N 1 2 195.222 0.541 40 0 ACABLO [NH3+]N1CCO[C@@H](c2ccccc2)C1 19167678 169233506 /nfs/dbraw/zinc/23/35/06/169233506.db2.gz IKCWRYFGKAKWBM-SNVBAGLBSA-N 1 2 178.235 0.934 40 0 ACABLO NN1CC[NH+](Cc2cccnc2)CC1 75442932 169233594 /nfs/dbraw/zinc/23/35/94/169233594.db2.gz LPSJELIEIGEVPH-UHFFFAOYSA-N 1 2 192.266 0.073 40 0 ACABLO [NH3+]N1CCCC(F)(F)C1 79033401 169233802 /nfs/dbraw/zinc/23/38/02/169233802.db2.gz QIFZYYCRZCRTFA-UHFFFAOYSA-N 1 2 136.145 0.591 40 0 ACABLO [NH3+]N1CCC[C@H](F)C1 79033391 169233813 /nfs/dbraw/zinc/23/38/13/169233813.db2.gz NITPPSSHSNSDOU-YFKPBYRVSA-N 1 2 118.155 0.294 40 0 ACABLO [NH3+]N1CCO[C@H](c2ccccc2)C1 19167137 169233852 /nfs/dbraw/zinc/23/38/52/169233852.db2.gz IKCWRYFGKAKWBM-JTQLQIEISA-N 1 2 178.235 0.934 40 0 ACABLO [NH3+]N1CCC(F)CC1 95935612 169234024 /nfs/dbraw/zinc/23/40/24/169234024.db2.gz JJLSOJXMRXGVOD-UHFFFAOYSA-N 1 2 118.155 0.294 40 0 ACABLO [NH3+]N1CCC(F)(F)CC1 90612880 169234063 /nfs/dbraw/zinc/23/40/63/169234063.db2.gz ITVFCJREXKUDDU-UHFFFAOYSA-N 1 2 136.145 0.591 40 0 ACABLO [NH3+]N1CCC[C@@H](F)C1 79033398 169234076 /nfs/dbraw/zinc/23/40/76/169234076.db2.gz NITPPSSHSNSDOU-RXMQYKEDSA-N 1 2 118.155 0.294 40 0 ACABLO NNC1C[NH+](Cc2ccccc2)C1 85343213 169236962 /nfs/dbraw/zinc/23/69/62/169236962.db2.gz JZHLNSMKZZYNDM-UHFFFAOYSA-N 1 2 177.251 0.334 40 0 ACABLO NNc1ncc(C(F)(F)F)c[nH+]1 2243249 169238209 /nfs/dbraw/zinc/23/82/09/169238209.db2.gz FCEDZRGBKSZJOZ-UHFFFAOYSA-N 1 2 178.117 0.781 40 0 ACABLO NNc1c[nH+]c2c(c1)CCCN2 104570163 169239230 /nfs/dbraw/zinc/23/92/30/169239230.db2.gz FOVWJRLQAFXLDD-UHFFFAOYSA-N 1 2 164.212 0.725 40 0 ACABLO NNc1[nH+]ccnc1N1CCCC1 96530646 169240182 /nfs/dbraw/zinc/24/01/82/169240182.db2.gz LKOORRAPRNNFNB-UHFFFAOYSA-N 1 2 179.227 0.362 40 0 ACABLO [NH3+][C@@H](c1ccc(F)cc1)c1nnc[nH]1 75871878 169249250 /nfs/dbraw/zinc/24/92/50/169249250.db2.gz YMYLNNQRZVJSSV-QMMMGPOBSA-N 1 2 192.197 0.992 40 0 ACABLO [NH3+][C@@H](c1ccc(F)cc1)c1nc[nH]n1 75871878 169249251 /nfs/dbraw/zinc/24/92/51/169249251.db2.gz YMYLNNQRZVJSSV-QMMMGPOBSA-N 1 2 192.197 0.992 40 0 ACABLO [NH3+][C@@H]1CC(=O)N(C2CCCCC2)C1=O 54903 169250473 /nfs/dbraw/zinc/25/04/73/169250473.db2.gz ATQMVJGUXSTOCZ-MRVPVSSYSA-N 1 2 196.250 0.405 40 0 ACABLO [NH3+][C@@H]1Cc2cc(O)ccc2C1=O 4416816 169259865 /nfs/dbraw/zinc/25/98/65/169259865.db2.gz PYOMFIGHYXHKLD-MRVPVSSYSA-N 1 2 163.176 0.458 40 0 ACABLO [NH3+][C@@H]1Nc2ccccc2NC1=O 1870439 169260327 /nfs/dbraw/zinc/26/03/27/169260327.db2.gz GZDSZDOPAYSIFQ-SSDOTTSWSA-N 1 2 163.180 0.335 40 0 ACABLO [NH3+][C@H](c1ccc(F)cc1)c1nnc[nH]1 75871879 169269700 /nfs/dbraw/zinc/26/97/00/169269700.db2.gz YMYLNNQRZVJSSV-MRVPVSSYSA-N 1 2 192.197 0.992 40 0 ACABLO [NH3+][C@H](c1ccc(F)cc1)c1nc[nH]n1 75871879 169269701 /nfs/dbraw/zinc/26/97/01/169269701.db2.gz YMYLNNQRZVJSSV-MRVPVSSYSA-N 1 2 192.197 0.992 40 0 ACABLO [NH3+][C@H]1CC(=O)N(C2CCCCC2)C1=O 12363185 169271135 /nfs/dbraw/zinc/27/11/35/169271135.db2.gz ATQMVJGUXSTOCZ-QMMMGPOBSA-N 1 2 196.250 0.405 40 0 ACABLO [NH3+][C@H]1Cc2cc(O)ccc2C1=O 1712539 169279219 /nfs/dbraw/zinc/27/92/19/169279219.db2.gz PYOMFIGHYXHKLD-QMMMGPOBSA-N 1 2 163.176 0.458 40 0 ACABLO [NH3+][C@H]1Nc2ccccc2NC1=O 4830928 169279833 /nfs/dbraw/zinc/27/98/33/169279833.db2.gz GZDSZDOPAYSIFQ-ZETCQYMHSA-N 1 2 163.180 0.335 40 0 ACABLO Nc1cc(-n2ccnc2)nc[nH+]1 72192631 169284328 /nfs/dbraw/zinc/28/43/28/169284328.db2.gz HUPCLYFAVVDMRB-UHFFFAOYSA-N 1 2 161.168 0.245 40 0 ACABLO Nc1cn(-c2ccccc2)n[o+]1 17013162 169284413 /nfs/dbraw/zinc/28/44/13/169284413.db2.gz VSDJMJCFTRGYMO-UHFFFAOYSA-N 1 2 162.172 0.534 40 0 ACABLO Nc1cc([NH3+])cc(N)c1O 1622217 169287222 /nfs/dbraw/zinc/28/72/22/169287222.db2.gz SUYLOMATYCPVFT-UHFFFAOYSA-N 1 2 139.158 0.139 40 0 ACABLO Nc1cc(N)[nH+]c(SC(F)F)n1 41023895 169287566 /nfs/dbraw/zinc/28/75/66/169287566.db2.gz XCKZBRBHSGFFMF-UHFFFAOYSA-N 1 2 192.194 0.956 40 0 ACABLO Nc1cc2c(cc1N)[NH2+]CC2 39615241 169288528 /nfs/dbraw/zinc/28/85/28/169288528.db2.gz BXDMBVPCCNLDGT-UHFFFAOYSA-N 1 2 149.197 0.819 40 0 ACABLO Nc1ccc(-n2cccn2)c[nH+]1 19868833 169289811 /nfs/dbraw/zinc/28/98/11/169289811.db2.gz AMVJVIUMELWNLT-UHFFFAOYSA-N 1 2 160.180 0.850 40 0 in-vitro ACABLO Nc1ccc(-n2cc[nH+]c2)nn1 72192538 169289943 /nfs/dbraw/zinc/28/99/43/169289943.db2.gz XIKAUIGZYGGGEA-UHFFFAOYSA-N 1 2 161.168 0.245 40 0 ACABLO Nc1ccc([C@@H]2CNC(=O)C2)c[nH+]1 199782584 169293532 /nfs/dbraw/zinc/29/35/32/169293532.db2.gz UOAYDEWOKDQDSW-ZETCQYMHSA-N 1 2 177.207 0.267 40 0 ACABLO Nc1ccc([C@H]2CCCN2C=O)c[nH+]1 72212350 169293602 /nfs/dbraw/zinc/29/36/02/169293602.db2.gz GWULEBKEZNFDEO-SECBINFHSA-N 1 2 191.234 0.957 40 0 ACABLO Nc1ccc([C@@H]2CCCN2C=O)c[nH+]1 72212349 169293947 /nfs/dbraw/zinc/29/39/47/169293947.db2.gz GWULEBKEZNFDEO-VIFPVBQESA-N 1 2 191.234 0.957 40 0 ACABLO Nc1ccc([C@H]2CNC(=O)C2)c[nH+]1 199782567 169294033 /nfs/dbraw/zinc/29/40/33/169294033.db2.gz UOAYDEWOKDQDSW-SSDOTTSWSA-N 1 2 177.207 0.267 40 0 ACABLO Nc1ccc([C@H]2CCNC(=O)C2)c[nH+]1 199782545 169294137 /nfs/dbraw/zinc/29/41/37/169294137.db2.gz BXBGTWJRSXRFJP-ZETCQYMHSA-N 1 2 191.234 0.657 40 0 ACABLO Nc1ccc([C@@H]2CCNC(=O)C2)c[nH+]1 199782529 169294183 /nfs/dbraw/zinc/29/41/83/169294183.db2.gz BXBGTWJRSXRFJP-SSDOTTSWSA-N 1 2 191.234 0.657 40 0 ACABLO Nc1ccc2[nH+]cn(CCO)c2c1 223767408 169296020 /nfs/dbraw/zinc/29/60/20/169296020.db2.gz NZLXLBWPWBRATQ-UHFFFAOYSA-N 1 2 177.207 0.611 40 0 ACABLO Nc1cc[nH+]c(C2CCOCC2)n1 44122314 169299314 /nfs/dbraw/zinc/29/93/14/169299314.db2.gz HUFXKJVKRFXSCU-UHFFFAOYSA-N 1 2 179.223 0.953 40 0 in-vitro ACABLO Nc1cnc(-n2cc[nH+]c2)nc1 40455882 169302251 /nfs/dbraw/zinc/30/22/51/169302251.db2.gz VARDYVYNVNMVON-UHFFFAOYSA-N 1 2 161.168 0.245 40 0 ACABLO Nc1c[nH+]ccc1OC1COC1 95098367 169302606 /nfs/dbraw/zinc/30/26/06/169302606.db2.gz GNILDBPJTYEHKX-UHFFFAOYSA-N 1 2 166.180 0.441 40 0 ACABLO Nc1cnn(CCn2cc[nH+]c2)c1 50614941 169302686 /nfs/dbraw/zinc/30/26/86/169302686.db2.gz UBUQQWXFFICLQF-UHFFFAOYSA-N 1 2 177.211 0.362 40 0 ACABLO Nc1cncc(C[NH+]2CCOCC2)c1 113892687 169302787 /nfs/dbraw/zinc/30/27/87/169302787.db2.gz QRXQWTCXGAIXTB-UHFFFAOYSA-N 1 2 193.250 0.496 40 0 ACABLO Nc1c[nH+]nc(Cl)c1N 39270590 169303610 /nfs/dbraw/zinc/30/36/10/169303610.db2.gz SAHWCNYANVMMER-UHFFFAOYSA-N 1 2 144.565 0.294 40 0 in-vitro ACABLO Nc1nc(N)c2cc(C=O)ccc2[nH+]1 1872285 169305300 /nfs/dbraw/zinc/30/53/00/169305300.db2.gz DGBLFFZFXKTSMW-UHFFFAOYSA-N 1 2 188.190 0.607 40 0 ACABLO Nc1nc(N)[nH+]c([C@H]2CC=CCC2)n1 5612996 169305577 /nfs/dbraw/zinc/30/55/77/169305577.db2.gz PAHZSJACSRPPOI-LURJTMIESA-N 1 2 191.238 0.860 40 0 ACABLO Nc1n[nH]c(C[NH+]2CCCCC2)n1 225970479 169305812 /nfs/dbraw/zinc/30/58/12/169305812.db2.gz AITXYISQJQBVCV-UHFFFAOYSA-N 1 2 181.243 0.373 40 0 ACABLO Nc1nc(N)c2cc(F)ccc2[nH+]1 5974325 169305884 /nfs/dbraw/zinc/30/58/84/169305884.db2.gz MFEFVGSUKKCJMU-UHFFFAOYSA-N 1 2 178.170 0.933 40 0 ACABLO Nc1nc(N)c2ccc(F)cc2[nH+]1 5974326 169305904 /nfs/dbraw/zinc/30/59/04/169305904.db2.gz CGOMDINHOSZLAP-UHFFFAOYSA-N 1 2 178.170 0.933 40 0 ACABLO Nc1nc(N)[nH+]c([C@@H]2CC=CCC2)n1 5612981 169306159 /nfs/dbraw/zinc/30/61/59/169306159.db2.gz PAHZSJACSRPPOI-ZCFIWIBFSA-N 1 2 191.238 0.860 40 0 ACABLO Nc1[nH+]c2sccn2c1N 90588059 169307473 /nfs/dbraw/zinc/30/74/73/169307473.db2.gz WBESVFNRHDMHBS-UHFFFAOYSA-N 1 2 154.198 0.560 40 0 ACABLO Nc1[nH+]ccc2[nH]c(C=O)cc12 95935516 169309041 /nfs/dbraw/zinc/30/90/41/169309041.db2.gz YTJSCLQGTFKMGJ-UHFFFAOYSA-N 1 2 161.164 0.958 40 0 ACABLO Nc1[nH+]ccc(F)c1O 21981850 169309417 /nfs/dbraw/zinc/30/94/17/169309417.db2.gz MHTIHGYFWBQASQ-UHFFFAOYSA-N 1 2 128.106 0.509 40 0 ACABLO Nc1[nH+]cccc1[C@@H]1CCCN1C=O 72212405 169309763 /nfs/dbraw/zinc/30/97/63/169309763.db2.gz MUOQCVDVLBTQFO-VIFPVBQESA-N 1 2 191.234 0.957 40 0 ACABLO Nc1[nH+]cnc2[nH]cc(F)c12 95930409 169310266 /nfs/dbraw/zinc/31/02/66/169310266.db2.gz UCGRFJIOSICVNN-UHFFFAOYSA-N 1 2 152.132 0.679 40 0 ACABLO Nc1[nH+]cccc1[C@H]1CCCN1C=O 72212406 169310388 /nfs/dbraw/zinc/31/03/88/169310388.db2.gz MUOQCVDVLBTQFO-SECBINFHSA-N 1 2 191.234 0.957 40 0 ACABLO Nc1nc[nH+]c(N)c1Br 1020105 169310393 /nfs/dbraw/zinc/31/03/93/169310393.db2.gz WEQDWMONNXSLMK-UHFFFAOYSA-N 1 2 189.016 0.404 40 0 ACABLO Nn1c(NCCO)[nH+]c2ccccc21 2066486 169312969 /nfs/dbraw/zinc/31/29/69/169312969.db2.gz WEPSBBLMZSEJNU-UHFFFAOYSA-N 1 2 192.222 0.154 40 0 ACABLO O=C(NCCCn1cc[nH+]c1)C1CC1 5942418 169329003 /nfs/dbraw/zinc/32/90/03/169329003.db2.gz GIUCTBSOLWHNRS-UHFFFAOYSA-N 1 2 193.250 0.799 40 0 ACABLO O=C1CCC[N@@H+](C2CC2)C1 18880722 169371973 /nfs/dbraw/zinc/37/19/73/169371973.db2.gz PBAZGNIGXUXWPD-UHFFFAOYSA-N 1 2 139.198 0.814 40 0 ACABLO O=C1CCC[N@H+](C2CC2)C1 18880722 169371974 /nfs/dbraw/zinc/37/19/74/169371974.db2.gz PBAZGNIGXUXWPD-UHFFFAOYSA-N 1 2 139.198 0.814 40 0 ACABLO O=C1CCC[C@@H]1[NH+]1CCOCC1 34588666 169372753 /nfs/dbraw/zinc/37/27/53/169372753.db2.gz VBQJTCZQSIGOBF-QMMMGPOBSA-N 1 2 169.224 0.440 40 0 ACABLO O=C1CCC[C@H]1[NH+]1CCOCC1 34588668 169373139 /nfs/dbraw/zinc/37/31/39/169373139.db2.gz VBQJTCZQSIGOBF-MRVPVSSYSA-N 1 2 169.224 0.440 40 0 ACABLO O=C1CC[NH2+][C@@H](c2ccccc2)N1 210305899 169373816 /nfs/dbraw/zinc/37/38/16/169373816.db2.gz JMBNOOZLGDKBBZ-SNVBAGLBSA-N 1 2 176.219 0.795 40 0 ACABLO O=C1CCN(c2cc[nH+]cc2)C1 95098145 169374297 /nfs/dbraw/zinc/37/42/97/169374297.db2.gz JJRJGOTYKLDQJJ-UHFFFAOYSA-N 1 2 162.192 0.861 40 0 ACABLO O=C1CC[NH2+][C@H](c2ccccc2)N1 210305924 169375194 /nfs/dbraw/zinc/37/51/94/169375194.db2.gz JMBNOOZLGDKBBZ-JTQLQIEISA-N 1 2 176.219 0.795 40 0 ACABLO O=C1C[NH+]2[C@@H]3CC(O)C[C@@H]2CC1C3 100040057 169377385 /nfs/dbraw/zinc/37/73/85/169377385.db2.gz NEDMCWSHHDYQAJ-QXNPHUFVSA-N 1 2 181.235 0.173 40 0 ACABLO O=C1C[NH+]2[C@H]3CC(O)C[C@H]2CC1C3 2689 169377491 /nfs/dbraw/zinc/37/74/91/169377491.db2.gz NEDMCWSHHDYQAJ-OMRMXDSLSA-N 1 2 181.235 0.173 40 0 ACABLO O=C1C[C@@H](c2ccccc2)[NH2+]CN1 31820837 169381613 /nfs/dbraw/zinc/38/16/13/169381613.db2.gz QCKRAMDNVJZRBF-VIFPVBQESA-N 1 2 176.219 0.795 40 0 ACABLO O=C1C[C@H](c2ccccc2)[NH2+]CN1 31820842 169382199 /nfs/dbraw/zinc/38/21/99/169382199.db2.gz QCKRAMDNVJZRBF-SECBINFHSA-N 1 2 176.219 0.795 40 0 ACABLO O=C1OCC[N@@H+](CCO)C12CCCC2 1677904 169391155 /nfs/dbraw/zinc/39/11/55/169391155.db2.gz QRHROEZTWXUCKW-UHFFFAOYSA-N 1 2 199.250 0.150 40 0 ACABLO O=C1OCC[N@H+](CCO)C12CCCC2 1677904 169391156 /nfs/dbraw/zinc/39/11/56/169391156.db2.gz QRHROEZTWXUCKW-UHFFFAOYSA-N 1 2 199.250 0.150 40 0 ACABLO O=C1c2ccccc2[C@H]2[NH2+]CCN12 39184965 169394118 /nfs/dbraw/zinc/39/41/18/169394118.db2.gz BHTOLNUCTNDTDU-VIFPVBQESA-N 1 2 174.203 0.744 40 0 ACABLO O=C1c2ccccc2[C@@H]2[NH2+]CCN12 39184964 169394238 /nfs/dbraw/zinc/39/42/38/169394238.db2.gz BHTOLNUCTNDTDU-SECBINFHSA-N 1 2 174.203 0.744 40 0 ACABLO N#[N+]c1nc2c(N)[nH+]cnc2[n-]1 4522716 171013324 /nfs/dbraw/zinc/01/33/24/171013324.db2.gz FWEJUMQWQBZYLH-UHFFFAOYSA-O 1 2 162.136 0.420 40 0 ACABLO Oc1ccc(C2=[NH+]CCN2)c(O)c1 5568253 171017631 /nfs/dbraw/zinc/01/76/31/171017631.db2.gz GFNPELRHYAMVCB-UHFFFAOYSA-N 1 2 178.191 0.448 40 0 ACABLO CCOC(=O)C[C@@H](C)[NH+]1CC1 5574889 171017716 /nfs/dbraw/zinc/01/77/16/171017716.db2.gz QTFXPUSOHNEUAS-SSDOTTSWSA-N 1 2 157.213 0.644 40 0 ACABLO C[NH2+]c1ccc(N)cc1N 5929124 171019198 /nfs/dbraw/zinc/01/91/98/171019198.db2.gz VILHLCVBOALKHX-UHFFFAOYSA-N 1 2 137.186 0.893 40 0 ACABLO CNc1ccc([NH3+])cc1N 5929124 171019200 /nfs/dbraw/zinc/01/92/00/171019200.db2.gz VILHLCVBOALKHX-UHFFFAOYSA-N 1 2 137.186 0.893 40 0 ACABLO CCCCn1cc(N)[o+]n1 12404028 171025747 /nfs/dbraw/zinc/02/57/47/171025747.db2.gz HMIRQNJERSQUED-UHFFFAOYSA-N 1 2 142.182 0.344 40 0 ACABLO CCCCOC(=O)C[NH+](C)C 16638933 171030350 /nfs/dbraw/zinc/03/03/50/171030350.db2.gz PFMFULUTMUJMMV-UHFFFAOYSA-N 1 2 159.229 0.891 40 0 ACABLO COC(=O)c1c(C)cc[nH+]c1N 21982056 171041423 /nfs/dbraw/zinc/04/14/23/171041423.db2.gz LEZPWOSVPDIICC-UHFFFAOYSA-N 1 2 166.180 0.759 40 0 in-vitro ACABLO CC(C)OC(=O)Cn1cc[nH+]c1 43446963 171088074 /nfs/dbraw/zinc/08/80/74/171088074.db2.gz JRSASDCPDKHIFR-UHFFFAOYSA-N 1 2 168.196 0.835 40 0 ACABLO Cc1ccccc1C1=NNC(N)=[NH+]N1 49474221 171094054 /nfs/dbraw/zinc/09/40/54/171094054.db2.gz UIHJRIOIEQCDBE-UHFFFAOYSA-N 1 2 189.222 0.079 40 0 ACABLO COC(=O)[C@H]1CCC[C@@H](C)[NH2+]1 75543076 171112609 /nfs/dbraw/zinc/11/26/09/171112609.db2.gz WGKRYIOBFNLMBX-RNFRBKRXSA-N 1 2 157.213 0.690 40 0 ACABLO COC(=O)[C@@H]1CCC[C@H](C)[NH2+]1 75543079 171112975 /nfs/dbraw/zinc/11/29/75/171112975.db2.gz WGKRYIOBFNLMBX-BQBZGAKWSA-N 1 2 157.213 0.690 40 0 ACABLO COC(=O)[C@H]1CCC[C@H](C)[NH2+]1 75543077 171112983 /nfs/dbraw/zinc/11/29/83/171112983.db2.gz WGKRYIOBFNLMBX-NKWVEPMBSA-N 1 2 157.213 0.690 40 0 ACABLO COC(=O)[C@@H]1CCC[C@@H](C)[NH2+]1 75543078 171113072 /nfs/dbraw/zinc/11/30/72/171113072.db2.gz WGKRYIOBFNLMBX-RQJHMYQMSA-N 1 2 157.213 0.690 40 0 ACABLO CC(C)c1cc[nH+]c(N)c1C(N)=O 96517496 171141514 /nfs/dbraw/zinc/14/15/14/171141514.db2.gz ZHNVYLLZLKTIPA-UHFFFAOYSA-N 1 2 179.223 0.886 40 0 ACABLO O=c1c2c([nH]n1CC1CC1)C[NH2+]CC2 110751850 171153766 /nfs/dbraw/zinc/15/37/66/171153766.db2.gz KCUQRZFJZBVOFM-UHFFFAOYSA-N 1 2 193.250 0.644 40 0 ACABLO O=c1c2c([nH]n1CC1CC1)CC[NH2+]C2 110752011 171153802 /nfs/dbraw/zinc/15/38/02/171153802.db2.gz IQZZWXYYOUYBOZ-UHFFFAOYSA-N 1 2 193.250 0.644 40 0 ACABLO c1c[nH]c(C[NH+]2CCOCC2)c1 113425827 171154059 /nfs/dbraw/zinc/15/40/59/171154059.db2.gz NNYCWQQBERZJMP-UHFFFAOYSA-N 1 2 166.224 0.847 40 0 ACABLO CCOC(=[NH2+])CN1CCOCC1 104517618 171163951 /nfs/dbraw/zinc/16/39/51/171163951.db2.gz HPQVBLVZLGTSAG-UHFFFAOYSA-N 1 2 172.228 0.332 40 0 ACABLO CN(C)c1[nH+]c(CO)c2n1CCCC2 218890627 171182092 /nfs/dbraw/zinc/18/20/92/171182092.db2.gz RIRMVVDTSYAFBD-UHFFFAOYSA-N 1 2 195.266 0.778 40 0 ACABLO Nc1ccc([NH3+])cc1-n1cnnc1 218716762 171182537 /nfs/dbraw/zinc/18/25/37/171182537.db2.gz URRQRWCQNNGQIP-UHFFFAOYSA-N 1 2 175.195 0.432 40 0 ACABLO c1cncc(C[NH+]2CCOCC2)c1 31319293 171183480 /nfs/dbraw/zinc/18/34/80/171183480.db2.gz FQCOLPHEJORHTE-UHFFFAOYSA-N 1 2 178.235 0.914 40 0 ACABLO CC(=O)OC/C=C/C[NH+]1CCOCC1 31947083 171183505 /nfs/dbraw/zinc/18/35/05/171183505.db2.gz DTCLHOGJXBEUAG-NSCUHMNNSA-N 1 2 199.250 0.438 40 0 ACABLO CC(=O)OC/C=C\C[NH+]1CCOCC1 31947081 171183749 /nfs/dbraw/zinc/18/37/49/171183749.db2.gz DTCLHOGJXBEUAG-IHWYPQMZSA-N 1 2 199.250 0.438 40 0 ACABLO CCOC(=O)Cc1ccc[nH+]c1N 31670163 171183950 /nfs/dbraw/zinc/18/39/50/171183950.db2.gz MTDPORXYJPWNQZ-UHFFFAOYSA-N 1 2 180.207 0.769 40 0 ACABLO OC1(Cn2cc[nH+]c2)CCC1 336552994 171210995 /nfs/dbraw/zinc/21/09/95/171210995.db2.gz AUKYZFJEBLCBFD-UHFFFAOYSA-N 1 2 152.197 0.798 40 0 ACABLO CC(C)OCc1nnc2n1CC[NH2+]C2 159117083 344139743 /nfs/dbraw/zinc/13/97/43/344139743.db2.gz JVLBSIQJHMHCMC-UHFFFAOYSA-N 1 2 196.254 0.306 40 0 ACABLO Cc1ccc(F)c(N(C)N)[nH+]1 199543336 344361120 /nfs/dbraw/zinc/36/11/20/344361120.db2.gz LBDBDMHALAVPPO-UHFFFAOYSA-N 1 2 155.176 0.839 40 0 ACABLO O=C1CC[NH2+][C@@H](c2ccncc2)N1 206543804 344375561 /nfs/dbraw/zinc/37/55/61/344375561.db2.gz MDEUOIHERZKKNC-SECBINFHSA-N 1 2 177.207 0.190 40 0 ACABLO COC(=O)c1cc(N)cc2[nH+]c[nH]c12 213514892 344381173 /nfs/dbraw/zinc/38/11/73/344381173.db2.gz UXYQMISKWTUVMQ-UHFFFAOYSA-N 1 2 191.190 0.932 40 0 ACABLO C[C@@]1(O)CCN(c2c[nH+]cc(N)c2)C1 235391573 344747410 /nfs/dbraw/zinc/74/74/10/344747410.db2.gz UPKNHDKTYRJPMV-SNVBAGLBSA-N 1 2 193.250 0.625 40 0 ACABLO Nc1cc(F)c(O)c[nH+]1 307555739 346110584 /nfs/dbraw/zinc/11/05/84/346110584.db2.gz ISFGRSLCFPNYBK-UHFFFAOYSA-N 1 2 128.106 0.509 40 0 ACABLO CCSC1=[NH+]CC(=O)[C@H](C)N1 5467488 207350985 /nfs/dbraw/zinc/35/09/85/207350985.db2.gz ISKMHTOCPNQUMX-YFKPBYRVSA-N 1 2 172.253 0.656 40 0 ACABLO CCSC1=[NH+]CC(=O)[C@@H](C)N1 5467484 207351020 /nfs/dbraw/zinc/35/10/20/207351020.db2.gz ISKMHTOCPNQUMX-RXMQYKEDSA-N 1 2 172.253 0.656 40 0 ACABLO CN1CC[C@H]([N@H+]2CCC=C(F)C2)C1=O 335445028 346397404 /nfs/dbraw/zinc/39/74/04/346397404.db2.gz KHEYCSIHTAZSOM-VIFPVBQESA-N 1 2 198.241 0.776 40 0 ACABLO OCc1ccc(N2CCC2)[nH+]c1 70453863 351603922 /nfs/dbraw/zinc/60/39/22/351603922.db2.gz ZECIATDJVQTIKK-UHFFFAOYSA-N 1 2 164.208 0.784 40 0 ACABLO O[C@H]1CCC[C@H]1n1cc[nH+]c1 37490118 325599832 /nfs/dbraw/zinc/59/98/32/325599832.db2.gz UFWXFQBIQIVZOP-SFYZADRCSA-N 1 2 152.197 0.969 40 0 ACABLO O[C@H]1CCC[C@@H]1n1cc[nH+]c1 37490119 325600162 /nfs/dbraw/zinc/60/01/62/325600162.db2.gz UFWXFQBIQIVZOP-YUMQZZPRSA-N 1 2 152.197 0.969 40 0 ACABLO O[C@@H]1CCC[C@@H]1n1cc[nH+]c1 37490121 325600325 /nfs/dbraw/zinc/60/03/25/325600325.db2.gz UFWXFQBIQIVZOP-JGVFFNPUSA-N 1 2 152.197 0.969 40 0 ACABLO CNc1ccc(CO)c[nH+]1 40538694 325601952 /nfs/dbraw/zinc/60/19/52/325601952.db2.gz MTUJVASOOFXVQU-UHFFFAOYSA-N 1 2 138.170 0.616 40 0 ACABLO C1CO[C@H](c2nnc3n2CC[NH2+]C3)C1 53709414 325603335 /nfs/dbraw/zinc/60/33/35/325603335.db2.gz RWMTWLXTHIAHNS-ZETCQYMHSA-N 1 2 194.238 0.233 40 0 ACABLO Cc1nc(N2CC[C@@H](O)C2)cc[nH+]1 61707593 325604482 /nfs/dbraw/zinc/60/44/82/325604482.db2.gz PPWZYOPDBFZNPX-MRVPVSSYSA-N 1 2 179.223 0.356 40 0 ACABLO CNc1c[nH+]cc(N2CC[C@H](O)C2)c1 122307696 325622030 /nfs/dbraw/zinc/62/20/30/325622030.db2.gz JZFUCQVVZDEYLC-JTQLQIEISA-N 1 2 193.250 0.694 40 0 ACABLO CNc1c[nH+]cc(N2CC[C@@H](O)C2)c1 122307916 325622110 /nfs/dbraw/zinc/62/21/10/325622110.db2.gz JZFUCQVVZDEYLC-SNVBAGLBSA-N 1 2 193.250 0.694 40 0 ACABLO Nc1c[nH+]cc(N2CCC[C@@H](O)C2)c1 122129296 325622119 /nfs/dbraw/zinc/62/21/19/325622119.db2.gz ZYEFTPKZSLXHLY-SNVBAGLBSA-N 1 2 193.250 0.625 40 0 ACABLO COCCNc1c[nH+]cc(N)c1 122057121 325622171 /nfs/dbraw/zinc/62/21/71/325622171.db2.gz JFQWUMYGJCHOSW-UHFFFAOYSA-N 1 2 167.212 0.722 40 0 ACABLO COC(=O)c1cnn(C)c1C[NH+](C)C 260095206 325638430 /nfs/dbraw/zinc/63/84/30/325638430.db2.gz JHQMBGAKJKELLP-UHFFFAOYSA-N 1 2 197.238 0.268 40 0 ACABLO CCn1ccccc1=[NH2+] 124384 342927497 /nfs/dbraw/zinc/92/74/97/342927497.db2.gz NRLXPVZIUXKQNM-UHFFFAOYSA-O 1 2 123.179 0.576 40 0 ACABLO Cc1cc(CO)c(CO)c(C)[nH+]1 336715 342934112 /nfs/dbraw/zinc/93/41/12/342934112.db2.gz JOZLOBAQECRDQI-UHFFFAOYSA-N 1 2 167.208 0.683 40 0 ACABLO C[C@H]1CC(=O)C[N@H+](C)[C@@H]1C 1296165 342944055 /nfs/dbraw/zinc/94/40/55/342944055.db2.gz NZTJDRMYJZNZFW-NKWVEPMBSA-N 1 2 141.214 0.916 40 0 ACABLO C[C@H]1CC(=O)C[N@@H+](C)[C@@H]1C 1296165 342944057 /nfs/dbraw/zinc/94/40/57/342944057.db2.gz NZTJDRMYJZNZFW-NKWVEPMBSA-N 1 2 141.214 0.916 40 0 ACABLO Cc1nn(C)c2nc[nH+]c(N)c12 1576937 342948536 /nfs/dbraw/zinc/94/85/36/342948536.db2.gz BSFPYHUDKOOLBM-UHFFFAOYSA-N 1 2 163.184 0.254 40 0 ACABLO CC(C)c1nc(N)nc(N)[nH+]1 1673373 342956763 /nfs/dbraw/zinc/95/67/63/342956763.db2.gz OOEGQLPPMITCBZ-UHFFFAOYSA-N 1 2 153.189 0.159 40 0 ACABLO CC(C)n1ncc2c(N)[nH+]cnc21 1769034 342964433 /nfs/dbraw/zinc/96/44/33/342964433.db2.gz SATDXXCPAMBXAH-UHFFFAOYSA-N 1 2 177.211 0.989 40 0 ACABLO CCCCCc1nc(N)nc(N)[nH+]1 2027322 342967120 /nfs/dbraw/zinc/96/71/20/342967120.db2.gz PJGTYLODAXOMPC-UHFFFAOYSA-N 1 2 181.243 0.769 40 0 ACABLO CN(C)C(=O)OCn1cc[nH+]c1 2029305 342967561 /nfs/dbraw/zinc/96/75/61/342967561.db2.gz NWQCSLYBHXHLMI-UHFFFAOYSA-N 1 2 169.184 0.539 40 0 ACABLO Cn1ccccc1=[NH2+] 13129802 343032977 /nfs/dbraw/zinc/03/29/77/343032977.db2.gz SSDQZFNBHWFLIZ-UHFFFAOYSA-O 1 2 109.152 0.093 40 0 ACABLO CC(C)n1cc(N)[o+]n1 3641707 342983460 /nfs/dbraw/zinc/98/34/60/342983460.db2.gz PIMJFZHNWROFJH-UHFFFAOYSA-N 1 2 128.155 0.125 40 0 ACABLO C[C@H]1C[N@H+]1C[C@@H](C)O 4722624 342994602 /nfs/dbraw/zinc/99/46/02/342994602.db2.gz CJOCKSGVKIOKFQ-GFCOJPQKSA-N 1 2 115.176 0.071 40 0 ACABLO C[C@H]1C[N@@H+]1C[C@@H](C)O 4722624 342994603 /nfs/dbraw/zinc/99/46/03/342994603.db2.gz CJOCKSGVKIOKFQ-GFCOJPQKSA-N 1 2 115.176 0.071 40 0 ACABLO C[N+]1=NC(=S)N(c2ccccc2)C1 4824038 342996103 /nfs/dbraw/zinc/99/61/03/342996103.db2.gz CGDXPNXNQKZJOX-UHFFFAOYSA-O 1 2 192.267 0.986 40 0 ACABLO CNc1n[n+]2c(s1)CCCC2 5202204 342999980 /nfs/dbraw/zinc/99/99/80/342999980.db2.gz IYXJCYPGAACMOI-LURJTMIESA-N 1 2 170.261 0.817 40 0 ACABLO CNC(=S)Nc1cc[nH+]cc1 5798177 343008574 /nfs/dbraw/zinc/00/85/74/343008574.db2.gz XHEDXCHBELLKIH-UHFFFAOYSA-N 1 2 167.237 0.998 40 0 ACABLO Cc1[nH+]cc(CCO)c(CO)c1O 12914279 343032651 /nfs/dbraw/zinc/03/26/51/343032651.db2.gz OIPBLXQZDPFSMD-UHFFFAOYSA-N 1 2 183.207 0.123 40 0 ACABLO Cc1[nH+]cc(O)c(CO)c1O 13212551 343033560 /nfs/dbraw/zinc/03/35/60/343033560.db2.gz GZGVRQIAKSKZIJ-UHFFFAOYSA-N 1 2 155.153 0.294 40 0 ACABLO Cc1[nH+]cc(N)c(CO)c1N 13282780 343033603 /nfs/dbraw/zinc/03/36/03/343033603.db2.gz NJDHXRMZWKTBKK-UHFFFAOYSA-N 1 2 153.185 0.047 40 0 ACABLO Cc1[nH+]cccc1CCO 13283264 343033642 /nfs/dbraw/zinc/03/36/42/343033642.db2.gz MFPDJTXHKIFPNP-UHFFFAOYSA-N 1 2 137.182 0.925 40 0 in-vitro ACABLO Cc1nc(N)c(O)c[nH+]1 13517859 343035742 /nfs/dbraw/zinc/03/57/42/343035742.db2.gz APMWJVUIUZNXCZ-UHFFFAOYSA-N 1 2 125.131 0.073 40 0 ACABLO C[N@H+]1[C@@H]2CSC[C@H]1CC(=O)C2 16952599 343045012 /nfs/dbraw/zinc/04/50/12/343045012.db2.gz NYRXKNVUTSUPFL-KNVOCYPGSA-N 1 2 171.265 0.765 40 0 ACABLO C[N@@H+]1[C@@H]2CSC[C@H]1CC(=O)C2 16952599 343045015 /nfs/dbraw/zinc/04/50/15/343045015.db2.gz NYRXKNVUTSUPFL-KNVOCYPGSA-N 1 2 171.265 0.765 40 0 ACABLO CCCN([NH3+])CCC 19167541 343051504 /nfs/dbraw/zinc/05/15/04/343051504.db2.gz ZHHHDUSWMATTFE-UHFFFAOYSA-N 1 2 116.208 0.982 40 0 ACABLO CN(C)NCCCCC[NH2+]N(C)C 19167594 343051577 /nfs/dbraw/zinc/05/15/77/343051577.db2.gz BDKJMFBJCMBWTB-UHFFFAOYSA-N 1 2 188.319 0.289 40 0 ACABLO CCCN1CC[N@H+](CCO)C[C@@H]1C 19366402 343053364 /nfs/dbraw/zinc/05/33/64/343053364.db2.gz DIMGKEGPKQTOAP-JTQLQIEISA-N 1 2 186.299 0.395 40 0 ACABLO CCCN1CC[N@@H+](CCO)C[C@@H]1C 19366402 343053365 /nfs/dbraw/zinc/05/33/65/343053365.db2.gz DIMGKEGPKQTOAP-JTQLQIEISA-N 1 2 186.299 0.395 40 0 ACABLO Cc1ccc(C(N)=O)c(N)[nH+]1 20272877 343070994 /nfs/dbraw/zinc/07/09/94/343070994.db2.gz LPXQDHBKGPBRMI-UHFFFAOYSA-N 1 2 151.169 0.071 40 0 ACABLO Cc1c(C[NH+](C)C)noc1N 26512527 343089282 /nfs/dbraw/zinc/08/92/82/343089282.db2.gz KBSSQZLFVLGEHO-UHFFFAOYSA-N 1 2 155.201 0.627 40 0 ACABLO CCc1c(C[NH+](C)C)noc1N 26512529 343089357 /nfs/dbraw/zinc/08/93/57/343089357.db2.gz GJCSLAYOMPXAEH-UHFFFAOYSA-N 1 2 169.228 0.881 40 0 ACABLO CCc1[nH]c(CO)c[nH+]1 26895972 343090767 /nfs/dbraw/zinc/09/07/67/343090767.db2.gz FTWATMWYBQVYGG-UHFFFAOYSA-N 1 2 126.159 0.464 40 0 ACABLO CCc1[nH]cc(CO)[nH+]1 26895972 343090768 /nfs/dbraw/zinc/09/07/68/343090768.db2.gz FTWATMWYBQVYGG-UHFFFAOYSA-N 1 2 126.159 0.464 40 0 ACABLO CC1(C)NC(=O)C(C)(C)[NH2+]1 31891523 343094158 /nfs/dbraw/zinc/09/41/58/343094158.db2.gz GOZUKDFGVNBSAZ-UHFFFAOYSA-N 1 2 142.202 0.221 40 0 ACABLO [NH3+]C(CF)(CF)CF 34192601 343113348 /nfs/dbraw/zinc/11/33/48/343113348.db2.gz WWEFJBJIHJMDNB-UHFFFAOYSA-N 1 2 127.109 0.592 40 0 ACABLO Cc1c[nH+]ccc1N[N+](=O)[O-] 34518893 343120860 /nfs/dbraw/zinc/12/08/60/343120860.db2.gz PBUJIYKIDOXTJP-UHFFFAOYSA-N 1 2 153.141 0.416 40 0 ACABLO C[NH+](C)CN1C(=O)CSC1=O 34863699 343125556 /nfs/dbraw/zinc/12/55/56/343125556.db2.gz AJIZVLLALNYGJB-UHFFFAOYSA-N 1 2 174.225 0.201 40 0 ACABLO C[NH2+]CC1=NC(=O)N=N1 38526559 343188969 /nfs/dbraw/zinc/18/89/69/343188969.db2.gz AVOILJWZMYXYOO-UHFFFAOYSA-N 1 2 126.119 0.190 40 0 ACABLO Cc1nc2c(o1)C[NH2+]C2 38540541 343189443 /nfs/dbraw/zinc/18/94/43/343189443.db2.gz IRZLXFBTKJAMFO-UHFFFAOYSA-N 1 2 124.143 0.586 40 0 ACABLO Cc1c[nH]c([C@H]2COCC[NH2+]2)n1 39132676 343202860 /nfs/dbraw/zinc/20/28/60/343202860.db2.gz FDVULODKUUAYRY-SSDOTTSWSA-N 1 2 167.212 0.379 40 0 ACABLO CCc1nc(N)c(CO)c[nH+]1 39134259 343203713 /nfs/dbraw/zinc/20/37/13/343203713.db2.gz FFFWVQIKQQWSPQ-UHFFFAOYSA-N 1 2 153.185 0.114 40 0 ACABLO Cc1[nH]c2c([nH+]1)NON2 40174029 343215356 /nfs/dbraw/zinc/21/53/56/343215356.db2.gz FFERVVPESRSQRT-UHFFFAOYSA-N 1 2 126.119 0.402 40 0 ACABLO Cc1[nH+]ccn1-c1ncc(N)cn1 40455885 343219292 /nfs/dbraw/zinc/21/92/92/343219292.db2.gz ASRXDKXNGCJQAB-UHFFFAOYSA-N 1 2 175.195 0.553 40 0 ACABLO C[C@H]1CCCCN1[NH3+] 41166804 343230754 /nfs/dbraw/zinc/23/07/54/343230754.db2.gz UHHFUGFMQDIJKM-LURJTMIESA-N 1 2 114.192 0.735 40 0 in-vitro ACABLO Cc1cc(N2CCC[C@H]2CO)nc[nH+]1 42434732 343242659 /nfs/dbraw/zinc/24/26/59/343242659.db2.gz MXAUDMYLKZFZHS-VIFPVBQESA-N 1 2 193.250 0.746 40 0 ACABLO Cc1cc(N2CCC[C@@H]2CO)nc[nH+]1 42434731 343242900 /nfs/dbraw/zinc/24/29/00/343242900.db2.gz MXAUDMYLKZFZHS-SECBINFHSA-N 1 2 193.250 0.746 40 0 ACABLO C[N@H+](CCO)CC(=O)c1ccc[nH]1 48013372 343273707 /nfs/dbraw/zinc/27/37/07/343273707.db2.gz DSTIVSGVJFLFAX-UHFFFAOYSA-N 1 2 182.223 0.122 40 0 ACABLO C[N@@H+](CCO)CC(=O)c1ccc[nH]1 48013372 343273708 /nfs/dbraw/zinc/27/37/08/343273708.db2.gz DSTIVSGVJFLFAX-UHFFFAOYSA-N 1 2 182.223 0.122 40 0 ACABLO C[N@H+](CCO)CC(=O)c1cccs1 48937273 343275078 /nfs/dbraw/zinc/27/50/78/343275078.db2.gz NXIDFTOHKZHAAP-UHFFFAOYSA-N 1 2 199.275 0.855 40 0 ACABLO C[N@@H+](CCO)CC(=O)c1cccs1 48937273 343275079 /nfs/dbraw/zinc/27/50/79/343275079.db2.gz NXIDFTOHKZHAAP-UHFFFAOYSA-N 1 2 199.275 0.855 40 0 ACABLO Cc1cccc(C2=NNC(N)=[NH+]N2)c1 49474219 343275365 /nfs/dbraw/zinc/27/53/65/343275365.db2.gz NEKDTIBIGBQXOJ-UHFFFAOYSA-N 1 2 189.222 0.079 40 0 ACABLO Cc1ccc(C2=NNC(N)=[NH+]N2)cc1 49474215 343275620 /nfs/dbraw/zinc/27/56/20/343275620.db2.gz RKQBQBXZENTLLO-UHFFFAOYSA-N 1 2 189.222 0.079 40 0 ACABLO Cc1cc(=O)[nH]c(N[NH2+]C(C)C)n1 53944074 343317015 /nfs/dbraw/zinc/31/70/15/343317015.db2.gz ZXRJPUOIUHUQNS-UHFFFAOYSA-N 1 2 182.227 0.403 40 0 ACABLO CC1(NC(=O)C(F)(F)F)C[NH2+]C1 59051313 343341971 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351296035 /nfs/dbraw/zinc/29/60/35/351296035.db2.gz XYBTWBADKICATR-UHFFFAOYSA-N 1 2 164.208 0.776 40 0 ACABLO c1ccc2nc(C3=[NH+]CCN3)cnc2c1 3995690 351323758 /nfs/dbraw/zinc/32/37/58/351323758.db2.gz MQSSFHXQKUSFIW-UHFFFAOYSA-N 1 2 198.229 0.980 40 0 in-vitro ACABLO C[C@@H]1CC(=O)C[N@H+](C)[C@@H]1C 4343856 351328373 /nfs/dbraw/zinc/32/83/73/351328373.db2.gz NZTJDRMYJZNZFW-RNFRBKRXSA-N 1 2 141.214 0.916 40 0 ACABLO C[C@@H]1CC(=O)C[N@@H+](C)[C@@H]1C 4343856 351328378 /nfs/dbraw/zinc/32/83/78/351328378.db2.gz NZTJDRMYJZNZFW-RNFRBKRXSA-N 1 2 141.214 0.916 40 0 ACABLO OCC[N@@H+]1C[C@@H]2CCC[C@H]1O2 4946154 351335528 /nfs/dbraw/zinc/33/55/28/351335528.db2.gz MDQSUBXWKFPVPI-JGVFFNPUSA-N 1 2 157.213 0.190 40 0 ACABLO OCC[N@H+]1C[C@@H]2CCC[C@H]1O2 4946154 351335534 /nfs/dbraw/zinc/33/55/34/351335534.db2.gz MDQSUBXWKFPVPI-JGVFFNPUSA-N 1 2 157.213 0.190 40 0 ACABLO CC(C)C[C@@H]1C=C(O)NC(=[NH2+])N1 20134745 351401528 /nfs/dbraw/zinc/40/15/28/351401528.db2.gz CADOGKVSDSOXSO-ZCFIWIBFSA-N 1 2 169.228 0.236 40 0 ACABLO C[C@@H](O)c1ccc[nH+]c1N 21985758 351410321 /nfs/dbraw/zinc/41/03/21/351410321.db2.gz SHHIJGHJYYFDQH-RXMQYKEDSA-N 1 2 138.170 0.717 40 0 ACABLO COCc1cc(C)[nH+]c(N)c1C(N)=O 32203723 351427350 /nfs/dbraw/zinc/42/73/50/351427350.db2.gz CGPKMPSZBMWDLO-UHFFFAOYSA-N 1 2 195.222 0.218 40 0 ACABLO OC1C[NH+](Cc2cccnc2)C1 34224361 351436945 /nfs/dbraw/zinc/43/69/45/351436945.db2.gz HQTMZLJWDUNAKN-UHFFFAOYSA-N 1 2 164.208 0.258 40 0 ACABLO Cc1cc[nH+]c(CCO)c1 34317094 351437754 /nfs/dbraw/zinc/43/77/54/351437754.db2.gz FHSJJAZIXYDSPP-UHFFFAOYSA-N 1 2 137.182 0.925 40 0 ACABLO O[C@@H]1CCC[C@H]1n1cc[nH+]c1 37490120 351470112 /nfs/dbraw/zinc/47/01/12/351470112.db2.gz UFWXFQBIQIVZOP-HTQZYQBOSA-N 1 2 152.197 0.969 40 0 ACABLO CC[C@H]([NH2+]N)C(C)C 37755118 351473618 /nfs/dbraw/zinc/47/36/18/351473618.db2.gz CEODKGPDYZIRSB-LURJTMIESA-N 1 2 116.208 0.884 40 0 ACABLO CC[C@@H]([NH2+]N)C(C)C 37755119 351474288 /nfs/dbraw/zinc/47/42/88/351474288.db2.gz CEODKGPDYZIRSB-ZCFIWIBFSA-N 1 2 116.208 0.884 40 0 ACABLO Cc1c[nH+]c(CO)n1C 39077472 351488681 /nfs/dbraw/zinc/48/86/81/351488681.db2.gz BJHATSCXXDIEIF-UHFFFAOYSA-N 1 2 126.159 0.221 40 0 ACABLO CCn1c[nH+]c(CO)c1 39077501 351489019 /nfs/dbraw/zinc/48/90/19/351489019.db2.gz CWOZLRPNGIXFRB-UHFFFAOYSA-N 1 2 126.159 0.395 40 0 ACABLO COC(=O)/C=C/c1[nH+]ccn1C 40539523 351508665 /nfs/dbraw/zinc/50/86/65/351508665.db2.gz HOAZWVSXNZJOQH-ONEGZZNKSA-N 1 2 166.180 0.606 40 0 ACABLO COC(=O)Cc1[nH+]ccn1C 40539521 351508763 /nfs/dbraw/zinc/50/87/63/351508763.db2.gz OVNUWLQZQUUMSU-UHFFFAOYSA-N 1 2 154.169 0.136 40 0 ACABLO C[C@@H]1CCCCN1[NH3+] 41166802 351517099 /nfs/dbraw/zinc/51/70/99/351517099.db2.gz UHHFUGFMQDIJKM-ZCFIWIBFSA-N 1 2 114.192 0.735 40 0 in-vitro ACABLO C1CO[C@@H](c2nnc3n2CC[NH2+]C3)C1 53709413 351569936 /nfs/dbraw/zinc/56/99/36/351569936.db2.gz RWMTWLXTHIAHNS-SSDOTTSWSA-N 1 2 194.238 0.233 40 0 ACABLO OC1CC[NH+](Cc2ncccn2)CC1 54462394 351572992 /nfs/dbraw/zinc/57/29/92/351572992.db2.gz JPIBPPXXVINHRJ-UHFFFAOYSA-N 1 2 193.250 0.433 40 0 in-vitro ACABLO Cc1nc(N2CC[C@H](O)C2)cc[nH+]1 61707592 351584049 /nfs/dbraw/zinc/58/40/49/351584049.db2.gz PPWZYOPDBFZNPX-QMMMGPOBSA-N 1 2 179.223 0.356 40 0 ACABLO c1ccc([C@H]2COCC[NH2+]2)nc1 71495749 351612048 /nfs/dbraw/zinc/61/20/48/351612048.db2.gz DVUOZCFMRLDACP-SECBINFHSA-N 1 2 164.208 0.743 40 0 ACABLO c1ccc([C@@H]2COCC[NH2+]2)nc1 71495748 351612109 /nfs/dbraw/zinc/61/21/09/351612109.db2.gz DVUOZCFMRLDACP-VIFPVBQESA-N 1 2 164.208 0.743 40 0 ACABLO Oc1cnc(-n2cc[nH+]c2)nc1 72192066 351615206 /nfs/dbraw/zinc/61/52/06/351615206.db2.gz GBOJMKUWISBZHY-UHFFFAOYSA-N 1 2 162.152 0.368 40 0 ACABLO O=c1ccc(C2=[NH+]CCC2)c[nH]1 72212240 351617084 /nfs/dbraw/zinc/61/70/84/351617084.db2.gz QYPBKLSPFWOREG-UHFFFAOYSA-N 1 2 162.192 0.958 40 0 ACABLO C[C@@H](O)c1ccc(N)[nH+]c1 72225123 351617894 /nfs/dbraw/zinc/61/78/94/351617894.db2.gz LFMPKMMDRCQTGT-RXMQYKEDSA-N 1 2 138.170 0.717 40 0 ACABLO O=Cc1cc2c[nH+]cnc2[nH]1 82408903 351637859 /nfs/dbraw/zinc/63/78/59/351637859.db2.gz DYFTYQMQEVEDFD-UHFFFAOYSA-N 1 2 147.137 0.770 40 0 ACABLO Nc1c[nH+]ccc1O[C@@H]1CCOC1 82452687 351637754 /nfs/dbraw/zinc/63/77/54/351637754.db2.gz MGJWZOJFVCQMEK-SSDOTTSWSA-N 1 2 180.207 0.832 40 0 ACABLO Nc1c[nH+]ccc1O[C@H]1CCOC1 82452689 351638204 /nfs/dbraw/zinc/63/82/04/351638204.db2.gz MGJWZOJFVCQMEK-ZETCQYMHSA-N 1 2 180.207 0.832 40 0 ACABLO c1cn(CCn2cc[nH+]c2)cn1 82619208 351640630 /nfs/dbraw/zinc/64/06/30/351640630.db2.gz YBXNRUYDSYXYFU-UHFFFAOYSA-N 1 2 162.196 0.780 40 0 ACABLO OCc1cn2cc(F)ccc2[nH+]1 82694678 351641719 /nfs/dbraw/zinc/64/17/19/351641719.db2.gz GQTDOTCPDYZHAH-UHFFFAOYSA-N 1 2 166.155 0.966 40 0 ACABLO OCc1cc2c(c[nH+]1)OCCO2 85210009 351652814 /nfs/dbraw/zinc/65/28/14/351652814.db2.gz MTZSLQPBGNIKBC-UHFFFAOYSA-N 1 2 167.164 0.345 40 0 ACABLO Nc1ccc(N2CCOCC2=O)c[nH+]1 96028266 351678565 /nfs/dbraw/zinc/67/85/65/351678565.db2.gz HDKGYTYVHYLWTH-UHFFFAOYSA-N 1 2 193.206 0.027 40 0 ACABLO Nc1c[nH+]cc(N2CCC(O)CC2)c1 122048506 351726527 /nfs/dbraw/zinc/72/65/27/351726527.db2.gz CADBXOJDIDKUGR-UHFFFAOYSA-N 1 2 193.250 0.625 40 0 ACABLO Nc1c[nH+]cc(N2CC[C@@H](O)C2)c1 122307417 351726750 /nfs/dbraw/zinc/72/67/50/351726750.db2.gz BRLMFRJYTCQRGA-SECBINFHSA-N 1 2 179.223 0.235 40 0 ACABLO Nc1c[nH+]cc(N2CCC[C@H](O)C2)c1 122128965 351726904 /nfs/dbraw/zinc/72/69/04/351726904.db2.gz ZYEFTPKZSLXHLY-JTQLQIEISA-N 1 2 193.250 0.625 40 0 ACABLO OCCNC(=S)Nc1cc[nH+]cc1 138855157 351743296 /nfs/dbraw/zinc/74/32/96/351743296.db2.gz FSCRAVUNVHZNIG-UHFFFAOYSA-N 1 2 197.263 0.360 40 0 ACABLO OCc1[nH+]ccc2c1CCO2 165294558 351766205 /nfs/dbraw/zinc/76/62/05/351766205.db2.gz HNEXLMRBHGLUBP-UHFFFAOYSA-N 1 2 151.165 0.509 40 0 ACABLO C=Cn1nnnc1C[NH+]1CCCC1 225619305 351797959 /nfs/dbraw/zinc/79/79/59/351797959.db2.gz DUPTYENHVMSDSQ-UHFFFAOYSA-N 1 2 179.227 0.369 40 0 ACABLO O[C@H]1CCN(c2cc[nH+]nc2)C1 225734922 351798573 /nfs/dbraw/zinc/79/85/73/351798573.db2.gz DVMYRQWBMSHRLM-QMMMGPOBSA-N 1 2 165.196 0.048 40 0 ACABLO O[C@@H]1CCN(c2cc[nH+]nc2)C1 225734901 351798786 /nfs/dbraw/zinc/79/87/86/351798786.db2.gz DVMYRQWBMSHRLM-MRVPVSSYSA-N 1 2 165.196 0.048 40 0 ACABLO S=c1[nH]nc(Cn2cc[nH+]c2)o1 227144355 351802634 /nfs/dbraw/zinc/80/26/34/351802634.db2.gz ZEHNLVLVKSOAIE-UHFFFAOYSA-N 1 2 182.208 0.603 40 0 ACABLO O=Cc1nc2[nH]ccc2c[nH+]1 238698150 351824377 /nfs/dbraw/zinc/82/43/77/351824377.db2.gz FWZNFDZNLBZOQU-UHFFFAOYSA-N 1 2 147.137 0.770 40 0 ACABLO OCc1nc2[nH]ccc2c[nH+]1 238703251 351824469 /nfs/dbraw/zinc/82/44/69/351824469.db2.gz PWYSHCPPDKGXIJ-UHFFFAOYSA-N 1 2 149.153 0.450 40 0 ACABLO CCOC(=O)[C@@H]1C[NH2+]Cc2ccnn21 238796148 351824668 /nfs/dbraw/zinc/82/46/68/351824668.db2.gz YJMGWULEYFVEMV-QMMMGPOBSA-N 1 2 195.222 0.091 40 0 ACABLO OC[C@@H]1C[C@H](F)CN1c1cccc[nH+]1 334322295 352064084 /nfs/dbraw/zinc/06/40/84/352064084.db2.gz INAMXNXPNCUWJI-IUCAKERBSA-N 1 2 196.225 0.991 40 0 ACABLO COC(=O)c1cn(C)nc1C[NH+](C)C 408715512 352157696 /nfs/dbraw/zinc/15/76/96/352157696.db2.gz BKBZVQDCLXNWBA-UHFFFAOYSA-N 1 2 197.238 0.268 40 0 ACABLO Cn1nc(Cn2cc[nH+]c2)cc1N 408716325 352158573 /nfs/dbraw/zinc/15/85/73/352158573.db2.gz LNSKEFRFGBVJQY-UHFFFAOYSA-N 1 2 177.211 0.247 40 0 ACABLO O=C1CC[NH2+][C@H](c2ccc(O)cc2)N1 408737695 352159008 /nfs/dbraw/zinc/15/90/08/352159008.db2.gz NTMLJZVUSXHOHW-JTQLQIEISA-N 1 2 192.218 0.500 40 0 ACABLO O=C1CC[NH2+][C@@H](c2ccc(O)cc2)N1 408737700 352159217 /nfs/dbraw/zinc/15/92/17/352159217.db2.gz NTMLJZVUSXHOHW-SNVBAGLBSA-N 1 2 192.218 0.500 40 0 ACABLO OC[C@]12CCC[N@@H+]1CC(F)(F)C2 575440785 352204539 /nfs/dbraw/zinc/20/45/39/352204539.db2.gz DSFJGMRTAPNJLK-SSDOTTSWSA-N 1 2 177.194 0.852 40 0 ACABLO OC[C@]12CCC[N@H+]1CC(F)(F)C2 575440785 352204543 /nfs/dbraw/zinc/20/45/43/352204543.db2.gz DSFJGMRTAPNJLK-SSDOTTSWSA-N 1 2 177.194 0.852 40 0 ACABLO OC[C@@]12CCC[N@@H+]1CC(F)(F)C2 575440786 352204909 /nfs/dbraw/zinc/20/49/09/352204909.db2.gz DSFJGMRTAPNJLK-ZETCQYMHSA-N 1 2 177.194 0.852 40 0 ACABLO OC[C@@]12CCC[N@H+]1CC(F)(F)C2 575440786 352204910 /nfs/dbraw/zinc/20/49/10/352204910.db2.gz DSFJGMRTAPNJLK-ZETCQYMHSA-N 1 2 177.194 0.852 40 0 ACABLO c1nc(C[NH+]2CCCC2)no1 575604396 352866750 /nfs/dbraw/zinc/86/67/50/352866750.db2.gz ZZXIUXDQXGYVQN-UHFFFAOYSA-N 1 2 153.185 0.665 40 0 ACABLO Nc1nc(N)c(C(F)F)c[nH+]1 575628853 352868343 /nfs/dbraw/zinc/86/83/43/352868343.db2.gz DKLLFQCVAXKJBL-UHFFFAOYSA-N 1 2 160.127 0.239 40 0 ACABLO CC(=O)[C@@H]1C[C@H](F)C[N@H+]1C 200357948 371700829 /nfs/dbraw/zinc/70/08/29/371700829.db2.gz UUEPTSRPKLYKNS-BQBZGAKWSA-N 1 2 145.177 0.618 40 0 ACABLO CC(=O)[C@@H]1C[C@H](F)C[N@@H+]1C 200357948 371700834 /nfs/dbraw/zinc/70/08/34/371700834.db2.gz UUEPTSRPKLYKNS-BQBZGAKWSA-N 1 2 145.177 0.618 40 0 ACABLO CC(=O)[C@@H]1C[C@@H](F)C[N@H+]1C 200358014 371700935 /nfs/dbraw/zinc/70/09/35/371700935.db2.gz UUEPTSRPKLYKNS-RQJHMYQMSA-N 1 2 145.177 0.618 40 0 ACABLO CC(=O)[C@@H]1C[C@@H](F)C[N@@H+]1C 200358014 371700938 /nfs/dbraw/zinc/70/09/38/371700938.db2.gz UUEPTSRPKLYKNS-RQJHMYQMSA-N 1 2 145.177 0.618 40 0 ACABLO CC(=O)[C@H]1C[C@H](F)C[N@H+]1C 200357976 371701051 /nfs/dbraw/zinc/70/10/51/371701051.db2.gz UUEPTSRPKLYKNS-NKWVEPMBSA-N 1 2 145.177 0.618 40 0 ACABLO CC(=O)[C@H]1C[C@H](F)C[N@@H+]1C 200357976 371701054 /nfs/dbraw/zinc/70/10/54/371701054.db2.gz UUEPTSRPKLYKNS-NKWVEPMBSA-N 1 2 145.177 0.618 40 0 ACABLO CC(=O)[C@H]1C[C@@H](F)C[N@H+]1C 200358047 371701070 /nfs/dbraw/zinc/70/10/70/371701070.db2.gz UUEPTSRPKLYKNS-RNFRBKRXSA-N 1 2 145.177 0.618 40 0 ACABLO CC(=O)[C@H]1C[C@@H](F)C[N@@H+]1C 200358047 371701071 /nfs/dbraw/zinc/70/10/71/371701071.db2.gz UUEPTSRPKLYKNS-RNFRBKRXSA-N 1 2 145.177 0.618 40 0 ACABLO NC(=O)C[NH+]1Cc2ccccc2C1 50911950 375301001 /nfs/dbraw/zinc/30/10/01/375301001.db2.gz JNNXCNOUTSWDFM-UHFFFAOYSA-N 1 2 176.219 0.488 40 0 ACABLO c1ccc2c(c1)OC[C@]21COCC[NH2+]1 306145914 375438650 /nfs/dbraw/zinc/43/86/50/375438650.db2.gz VSBRZVUMZCACOS-LLVKDONJSA-N 1 2 191.230 0.894 40 0 ACABLO c1ccc2c(c1)OC[C@@]21COCC[NH2+]1 306145915 375439044 /nfs/dbraw/zinc/43/90/44/375439044.db2.gz VSBRZVUMZCACOS-NSHDSACASA-N 1 2 191.230 0.894 40 0 ACABLO CC(C)=CCSC(N)[NH3+] 19319206 409315079 /nfs/dbraw/zinc/31/50/79/409315079.db2.gz BTOYSGQVFXJLLV-UHFFFAOYSA-N 1 2 146.259 0.887 40 0 ACABLO CCc1cnc(NN)[nH+]c1 45787161 409364682 /nfs/dbraw/zinc/36/46/82/409364682.db2.gz UZCLGZIYBOALSG-UHFFFAOYSA-N 1 2 138.174 0.325 40 0 ACABLO C[C@H]1[C@H](C)CC(=O)C[N@@H+]1C 245228292 409527567 /nfs/dbraw/zinc/52/75/67/409527567.db2.gz NZTJDRMYJZNZFW-RQJHMYQMSA-N 1 2 141.214 0.916 40 0 ACABLO C[C@H]1[C@H](C)CC(=O)C[N@H+]1C 245228292 409527577 /nfs/dbraw/zinc/52/75/77/409527577.db2.gz NZTJDRMYJZNZFW-RQJHMYQMSA-N 1 2 141.214 0.916 40 0 ACABLO C[C@H]1CC(=O)C[N@H+](C)[C@H]1C 245228291 409527647 /nfs/dbraw/zinc/52/76/47/409527647.db2.gz NZTJDRMYJZNZFW-BQBZGAKWSA-N 1 2 141.214 0.916 40 0 ACABLO C[C@H]1CC(=O)C[N@@H+](C)[C@H]1C 245228291 409527652 /nfs/dbraw/zinc/52/76/52/409527652.db2.gz NZTJDRMYJZNZFW-BQBZGAKWSA-N 1 2 141.214 0.916 40 0 ACABLO CCn1nc(N)cc1Cn1cc[nH+]c1 408715245 410043928 /nfs/dbraw/zinc/04/39/28/410043928.db2.gz ACSPLQFGNKNLBP-UHFFFAOYSA-N 1 2 191.238 0.730 40 0 ACABLO Cn1nc(N)cc1Cn1cc[nH+]c1 408715849 410043960 /nfs/dbraw/zinc/04/39/60/410043960.db2.gz FSIRKSVBZKHXAD-UHFFFAOYSA-N 1 2 177.211 0.247 40 0 ACABLO CCn1c[nH+]cc1-c1cc(N)n[nH]1 575410786 410051970 /nfs/dbraw/zinc/05/19/70/410051970.db2.gz HPYFHHGLDGUCGM-UHFFFAOYSA-N 1 2 177.211 0.875 40 0 ACABLO Cn1c[nH+]cc1-c1cc(N)n[nH]1 575410830 410052052 /nfs/dbraw/zinc/05/20/52/410052052.db2.gz LTWWKZIPNMIHBK-UHFFFAOYSA-N 1 2 163.184 0.392 40 0 ACABLO Cc1[nH+]c(-c2cc(N)n[nH]2)cn1C 575410730 410052428 /nfs/dbraw/zinc/05/24/28/410052428.db2.gz CVTUVTMURDHZEE-UHFFFAOYSA-N 1 2 177.211 0.701 40 0 ACABLO CC(=O)c1cnc(NN)[nH+]c1C 1589245 518484271 /nfs/dbraw/zinc/48/42/71/518484271.db2.gz QYDALMMTLZBJFX-UHFFFAOYSA-N 1 2 166.184 0.273 40 0 ACABLO CCOP(=O)([NH+]=C(N)N)OCC 5575800 520243107 /nfs/dbraw/zinc/24/31/07/520243107.db2.gz RDEAAQPJRHOJNT-UHFFFAOYSA-N 1 2 195.159 0.651 40 0 ACABLO CNNc1c[nH+]c2c(c1)CCCN2 228904378 522168814 /nfs/dbraw/zinc/16/88/14/522168814.db2.gz IRHGNJXPQSIOGL-UHFFFAOYSA-N 1 2 178.239 0.986 40 0 ACABLO COC(=O)/C=C/c1cccc(N)[nH+]1 146715060 522742566 /nfs/dbraw/zinc/74/25/66/522742566.db2.gz PHJZLWSWPMRZGR-AATRIKPKSA-N 1 2 178.191 0.850 40 0 ACABLO [NH3+]N1CCC(F)(F)C1 148284061 527268997 /nfs/dbraw/zinc/26/89/97/527268997.db2.gz BACOMIPASUETBB-UHFFFAOYSA-N 1 2 122.118 0.201 40 0 ACABLO NNc1[nH+]ccnc1N1CCCCC1 96530648 527288626 /nfs/dbraw/zinc/28/86/26/527288626.db2.gz GHWQVIQFYJHEEN-UHFFFAOYSA-N 1 2 193.254 0.753 40 0 ACABLO Nc1cc[nH+]c(N2CCOCC2=O)c1 199778774 527535488 /nfs/dbraw/zinc/53/54/88/527535488.db2.gz WCFWEOPTJMMRTC-UHFFFAOYSA-N 1 2 193.206 0.027 40 0 ACABLO OCc1[nH+]cn2c1CCCC2 150270990 527641900 /nfs/dbraw/zinc/64/19/00/527641900.db2.gz YMGZHHZGSKSRMZ-UHFFFAOYSA-N 1 2 152.197 0.712 40 0 ACABLO