smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CC1(C(F)F)C[NH2+]C1 260914510 1169450399 /nfs/dbraw/zinc/45/03/99/1169450399.db2.gz TZFNWWLHBRUXEE-UHFFFAOYSA-N 1 2 132.113 0.365 40 30 ACEBLO N/C(C[C@H]1CCOC1)=[NH+]/O 49688175 572799690 /nfs/dbraw/zinc/79/96/90/572799690.db2.gz HZMXZQYNPLTPFA-RXMQYKEDSA-N 1 2 144.174 0.159 40 30 ACEBLO N/C(C[C@@H]1CCOC1)=[NH+]/O 49688174 572800641 /nfs/dbraw/zinc/80/06/41/572800641.db2.gz HZMXZQYNPLTPFA-YFKPBYRVSA-N 1 2 144.174 0.159 40 30 ACEBLO C#CCCc1c[nH]c[nH+]1 13795217 166018537 /nfs/dbraw/zinc/01/85/37/166018537.db2.gz IGWFXUHNYJCMLQ-UHFFFAOYSA-N 1 2 120.155 0.976 40 30 ACEBLO C#CCCc1c[nH+]c[nH]1 13795217 166018541 /nfs/dbraw/zinc/01/85/41/166018541.db2.gz IGWFXUHNYJCMLQ-UHFFFAOYSA-N 1 2 120.155 0.976 40 30 ACEBLO C/C=[NH+]/[C@]1(C)CCS(=O)(=O)C1 28615164 166069886 /nfs/dbraw/zinc/06/98/86/166069886.db2.gz QTFLBBDFUMTLJD-KOERYYGSSA-N 1 2 175.253 0.654 40 30 ACEBLO C/C=[NH+]/[C@H]1CCS(=O)(=O)C1 28615160 166069978 /nfs/dbraw/zinc/06/99/78/166069978.db2.gz IFRVUPZRIHCGFU-OPRXANKNSA-N 1 2 161.226 0.264 40 30 ACEBLO C/C=[NH+]/[C@@H]1CCS(=O)(=O)C1 28615159 166070169 /nfs/dbraw/zinc/07/01/69/166070169.db2.gz IFRVUPZRIHCGFU-XUDNXDRUSA-N 1 2 161.226 0.264 40 30 ACEBLO C/C=[NH+]/[C@@]1(C)CCS(=O)(=O)C1 28615163 166070217 /nfs/dbraw/zinc/07/02/17/166070217.db2.gz QTFLBBDFUMTLJD-TWGKFFBLSA-N 1 2 175.253 0.654 40 30 ACEBLO C=CCC[NH2+][C@@H](C)C(=O)OC 34534602 166167298 /nfs/dbraw/zinc/16/72/98/166167298.db2.gz PSJQMNMQRQKSJH-ZETCQYMHSA-N 1 2 157.213 0.714 40 30 ACEBLO C=CCC[NH2+][C@H](C)C(=O)OC 35243513 166167507 /nfs/dbraw/zinc/16/75/07/166167507.db2.gz PSJQMNMQRQKSJH-SSDOTTSWSA-N 1 2 157.213 0.714 40 30 ACEBLO C=CCC[NH2+]CC(=O)OCC 39058001 166168360 /nfs/dbraw/zinc/16/83/60/166168360.db2.gz XOYFIKPGGZHYPM-UHFFFAOYSA-N 1 2 157.213 0.715 40 30 in-vitro ACEBLO C=CC[NH+](CC=C)CNC(C)=O 31628794 166171610 /nfs/dbraw/zinc/17/16/10/166171610.db2.gz VCWCOAMYSJHDGY-UHFFFAOYSA-N 1 2 168.240 0.754 40 30 ACEBLO C=CCN(CC=C)C(=O)CC[NH+]1CC1 1620767 166171811 /nfs/dbraw/zinc/17/18/11/166171811.db2.gz LEPSOAXKALAUAH-UHFFFAOYSA-N 1 2 194.278 0.893 40 30 ACEBLO C=CC[N@H+]1CCCC[C@H]1C[NH3+] 44557476 166174859 /nfs/dbraw/zinc/17/48/59/166174859.db2.gz MBLHPAXIZFCLHY-VIFPVBQESA-N 1 2 154.257 0.986 40 30 ACEBLO C=CC[N@@H+]1CCCC[C@H]1C[NH3+] 44557476 166174862 /nfs/dbraw/zinc/17/48/62/166174862.db2.gz MBLHPAXIZFCLHY-VIFPVBQESA-N 1 2 154.257 0.986 40 30 ACEBLO C=CC[N@H+]1CCCC[C@@H]1C[NH3+] 44557474 166175056 /nfs/dbraw/zinc/17/50/56/166175056.db2.gz MBLHPAXIZFCLHY-SECBINFHSA-N 1 2 154.257 0.986 40 30 ACEBLO C=CC[N@@H+]1CCCC[C@@H]1C[NH3+] 44557474 166175058 /nfs/dbraw/zinc/17/50/58/166175058.db2.gz MBLHPAXIZFCLHY-SECBINFHSA-N 1 2 154.257 0.986 40 30 ACEBLO C=CC[NH+]1CCN(C(=O)OCC)CC1 20465822 166180522 /nfs/dbraw/zinc/18/05/22/166180522.db2.gz DXMZAANQFQIMTA-UHFFFAOYSA-N 1 2 198.266 0.947 40 30 ACEBLO C=CC[N@H+]1CC[C@H]1C(=O)OCC 62710189 166180548 /nfs/dbraw/zinc/18/05/48/166180548.db2.gz WKLDCJWOINIQCE-QMMMGPOBSA-N 1 2 169.224 0.810 40 30 ACEBLO C=CC[N@@H+]1CC[C@H]1C(=O)OCC 62710189 166180549 /nfs/dbraw/zinc/18/05/49/166180549.db2.gz WKLDCJWOINIQCE-QMMMGPOBSA-N 1 2 169.224 0.810 40 30 ACEBLO C=CC[N@H+]1CC[C@@H]1C(=O)OCC 62710192 166180600 /nfs/dbraw/zinc/18/06/00/166180600.db2.gz WKLDCJWOINIQCE-MRVPVSSYSA-N 1 2 169.224 0.810 40 30 ACEBLO C=CC[N@@H+]1CC[C@@H]1C(=O)OCC 62710192 166180602 /nfs/dbraw/zinc/18/06/02/166180602.db2.gz WKLDCJWOINIQCE-MRVPVSSYSA-N 1 2 169.224 0.810 40 30 ACEBLO C=CCn1c[nH+]cc1CO 2526906 166211025 /nfs/dbraw/zinc/21/10/25/166211025.db2.gz ANRJSDRHFNLDCW-UHFFFAOYSA-N 1 2 138.170 0.561 40 30 in-vitro ACEBLO C=C[C@@H](O)C[N@H+]1C[C@H]1C 4722617 166214627 /nfs/dbraw/zinc/21/46/27/166214627.db2.gz BCNNVITUXWNADE-GCJDJSOWSA-N 1 2 127.187 0.237 40 30 ACEBLO C=C[C@@H](O)C[N@@H+]1C[C@H]1C 4722617 166214629 /nfs/dbraw/zinc/21/46/29/166214629.db2.gz BCNNVITUXWNADE-GCJDJSOWSA-N 1 2 127.187 0.237 40 30 ACEBLO C=C[C@@H](O)C[N@H+]1CC1(C)C 4722620 166215121 /nfs/dbraw/zinc/21/51/21/166215121.db2.gz BIPJTYXEILWCAI-YOXFSPIKSA-N 1 2 141.214 0.628 40 30 ACEBLO C=C[C@@H](O)C[N@@H+]1CC1(C)C 4722620 166215122 /nfs/dbraw/zinc/21/51/22/166215122.db2.gz BIPJTYXEILWCAI-YOXFSPIKSA-N 1 2 141.214 0.628 40 30 ACEBLO C=C[C@@H](O)C[N@H+]1C[C@@H]1C 4722619 166215188 /nfs/dbraw/zinc/21/51/88/166215188.db2.gz BCNNVITUXWNADE-KJFJCRTCSA-N 1 2 127.187 0.237 40 30 ACEBLO C=C[C@@H](O)C[N@@H+]1C[C@@H]1C 4722619 166215189 /nfs/dbraw/zinc/21/51/89/166215189.db2.gz BCNNVITUXWNADE-KJFJCRTCSA-N 1 2 127.187 0.237 40 30 ACEBLO C=C[C@H](O)C[N@H+]1CC1(C)C 4722621 166219412 /nfs/dbraw/zinc/21/94/12/166219412.db2.gz BIPJTYXEILWCAI-JAVCKPHESA-N 1 2 141.214 0.628 40 30 ACEBLO C=C[C@H](O)C[N@@H+]1CC1(C)C 4722621 166219415 /nfs/dbraw/zinc/21/94/15/166219415.db2.gz BIPJTYXEILWCAI-JAVCKPHESA-N 1 2 141.214 0.628 40 30 ACEBLO CC(/C=[NH+]/N(C)C)=N/N(C)C 5502786 166230216 /nfs/dbraw/zinc/23/02/16/166230216.db2.gz PXSUWCMNRZRKHL-FFELTBSMSA-N 1 2 156.233 0.471 40 30 ACEBLO CC(/C=N/N(C)C)=[NH+]/N(C)C 5502786 166230219 /nfs/dbraw/zinc/23/02/19/166230219.db2.gz PXSUWCMNRZRKHL-FFELTBSMSA-N 1 2 156.233 0.471 40 30 ACEBLO CC(/C=[NH+]\N(C)C)=N/N(C)C 31720212 166230550 /nfs/dbraw/zinc/23/05/50/166230550.db2.gz PXSUWCMNRZRKHL-VRHVFUOLSA-N 1 2 156.233 0.471 40 30 ACEBLO CC(/C=N\N(C)C)=[NH+]/N(C)C 31720212 166230553 /nfs/dbraw/zinc/23/05/53/166230553.db2.gz PXSUWCMNRZRKHL-VRHVFUOLSA-N 1 2 156.233 0.471 40 30 ACEBLO CC(/C=[NH+]\N(C)C)=N\N(C)C 8642306 166230567 /nfs/dbraw/zinc/23/05/67/166230567.db2.gz PXSUWCMNRZRKHL-MKKAVFGOSA-N 1 2 156.233 0.471 40 30 ACEBLO CC(/C=N\N(C)C)=[NH+]\N(C)C 8642306 166230570 /nfs/dbraw/zinc/23/05/70/166230570.db2.gz PXSUWCMNRZRKHL-MKKAVFGOSA-N 1 2 156.233 0.471 40 30 ACEBLO CC(/C=[NH+]/N(C)C)=N\N(C)C 17002821 166231649 /nfs/dbraw/zinc/23/16/49/166231649.db2.gz PXSUWCMNRZRKHL-CDJQDVQCSA-N 1 2 156.233 0.471 40 30 ACEBLO CC(/C=N/N(C)C)=[NH+]\N(C)C 17002821 166231651 /nfs/dbraw/zinc/23/16/51/166231651.db2.gz PXSUWCMNRZRKHL-CDJQDVQCSA-N 1 2 156.233 0.471 40 30 ACEBLO CC(C)(/C=N/O)[NH+]1CCOCC1 19596531 166337696 /nfs/dbraw/zinc/33/76/96/166337696.db2.gz KBPKTWOFOCSDDN-VQHVLOKHSA-N 1 2 172.228 0.557 40 30 ACEBLO CC(C)C[NH2+]CC#N 20036817 166470908 /nfs/dbraw/zinc/47/09/08/166470908.db2.gz DAYCWCMZFOMJDW-UHFFFAOYSA-N 1 2 112.176 0.756 40 30 ACEBLO CN(C)C=[NH+]c1ncnc2nc[nH]c12 104150565 167819750 /nfs/dbraw/zinc/81/97/50/167819750.db2.gz DJPDLTXHXWTYKE-ACAGNQJTSA-N 1 2 190.210 0.574 40 30 ACEBLO C[NH2+][C@@H](C#N)C1CC1 41047329 168028016 /nfs/dbraw/zinc/02/80/16/168028016.db2.gz USCRFYXXIMVNGR-LURJTMIESA-N 1 2 110.160 0.508 40 30 ACEBLO C[NH2+][C@H](C#N)C1CC1 41047330 168047122 /nfs/dbraw/zinc/04/71/22/168047122.db2.gz USCRFYXXIMVNGR-ZCFIWIBFSA-N 1 2 110.160 0.508 40 30 ACEBLO Cn1nc(CC#N)c2c(N)[nH+]cnc21 1556769 169061104 /nfs/dbraw/zinc/06/11/04/169061104.db2.gz RKFGNBLWZWIYBA-UHFFFAOYSA-N 1 2 188.194 0.012 40 30 ACEBLO N#CC[NH2+]CC1CC1 20037499 169097789 /nfs/dbraw/zinc/09/77/89/169097789.db2.gz MYJHHDPTZUXWCO-UHFFFAOYSA-N 1 2 110.160 0.510 40 30 ACEBLO N#CCc1ccc[nH+]c1N 35565315 169104816 /nfs/dbraw/zinc/10/48/16/169104816.db2.gz SDEYECKLJNDKOT-UHFFFAOYSA-N 1 2 133.154 0.730 40 30 ACEBLO N#C[C@@H]1C[C@@H]2C[C@@H]2[NH2+]1 104614818 169109728 /nfs/dbraw/zinc/10/97/28/169109728.db2.gz ZQSMZFIOPBRRKZ-SRQIZXRXSA-N 1 2 108.144 0.260 40 30 in-vitro ACEBLO N#C[C@H]1[NH2+]C[C@@H]2C[C@H]12 101642160 169113339 /nfs/dbraw/zinc/11/33/39/169113339.db2.gz JFUYLMCSIHJLOX-HCWXCVPCSA-N 1 2 108.144 0.118 40 30 ACEBLO N#Cc1ccc(O)c(C[NH3+])c1 95721210 169122664 /nfs/dbraw/zinc/12/26/64/169122664.db2.gz HDZWWGIVSUJZBK-UHFFFAOYSA-N 1 2 148.165 0.723 40 30 in-vitro ACEBLO N#Cc1ccnc(-n2cc[nH+]c2)n1 72206918 169127156 /nfs/dbraw/zinc/12/71/56/169127156.db2.gz WAMUFYZVSUCHGM-UHFFFAOYSA-N 1 2 171.163 0.534 40 30 ACEBLO N#Cc1c[nH+]c(N)cc1N 53277158 169128260 /nfs/dbraw/zinc/12/82/60/169128260.db2.gz TWMYIGNIDPMOSD-UHFFFAOYSA-N 1 2 134.142 0.118 40 30 ACEBLO NN=C1CC(=[NH+]N)c2ccccc21 102300027 169134613 /nfs/dbraw/zinc/13/46/13/169134613.db2.gz LAEMYZJJDAVDJC-QRBCZBMESA-N 1 2 174.207 0.416 40 30 ACEBLO N[NH+]=C(N)NN=Cc1ccccc1 6529053 169142900 /nfs/dbraw/zinc/14/29/00/169142900.db2.gz NKDOZKTWVBHOHV-IZZDOVSWSA-N 1 2 177.211 0.008 40 30 ACEBLO NC(=[NH+]Nc1ccccc1)/C(N)=N/O 100070434 169146033 /nfs/dbraw/zinc/14/60/33/169146033.db2.gz KZRQYOIQVKKDBF-UHFFFAOYSA-N 1 2 193.210 0.117 40 30 ACEBLO NC(=[NH2+])Nc1nc2cc(N)ccc2o1 5581421 169167392 /nfs/dbraw/zinc/16/73/92/169167392.db2.gz YVZQRFOWBMPPCV-UHFFFAOYSA-N 1 2 191.194 0.315 40 30 ACEBLO NC(=[NH2+])N=NC=CCc1ccccc1 6133131 169167509 /nfs/dbraw/zinc/16/75/09/169167509.db2.gz ZIXIIJQSFSAZOL-TWMMPZAQSA-N 1 2 188.234 0.959 40 30 ACEBLO NC(=[NH2+])NN=Cc1ccc(Cl)cc1 6058415 169167538 /nfs/dbraw/zinc/16/75/38/169167538.db2.gz UYZKWRHTYCCDMP-XGICHPGQSA-N 1 2 196.641 0.947 40 30 ACEBLO NC(=[NH2+])NN=Cc1cccs1 4342959 169167548 /nfs/dbraw/zinc/16/75/48/169167548.db2.gz PSZMRWZPIAGXQW-RUDMXATFSA-N 1 2 168.225 0.355 40 30 ACEBLO NC(=[NH2+])N=NC1CCCCC1 4336570 169167620 /nfs/dbraw/zinc/16/76/20/169167620.db2.gz YTTZYOIOUMXKKG-UHFFFAOYSA-N 1 2 154.217 0.580 40 30 ACEBLO NC(=[NH2+])N=NCCc1ccccc1 17324437 169167648 /nfs/dbraw/zinc/16/76/48/169167648.db2.gz KWPMVGSBZQXSQB-GHXNOFRVSA-N 1 2 176.223 0.488 40 30 ACEBLO NC(=[NH2+])NN=Cc1ccccc1F 31647983 169167835 /nfs/dbraw/zinc/16/78/35/169167835.db2.gz XLPREVCRVGMZKS-XGICHPGQSA-N 1 2 180.186 0.433 40 30 ACEBLO NC(=[NH2+])NN=Cc1cccc(Cl)c1 31647965 169167918 /nfs/dbraw/zinc/16/79/18/169167918.db2.gz RUPSGZASNOZBHU-XGICHPGQSA-N 1 2 196.641 0.947 40 30 ACEBLO NC(=[NH2+])Nc1ccccc1[N+](=O)[O-] 25629189 169167962 /nfs/dbraw/zinc/16/79/62/169167962.db2.gz RHZVMRZLWGSBJS-UHFFFAOYSA-N 1 2 180.167 0.500 40 30 ACEBLO NC(=[NH2+])Nc1ccc(N)cc1 5933305 169168067 /nfs/dbraw/zinc/16/80/67/169168067.db2.gz HXKWSIPCTVYMBN-UHFFFAOYSA-N 1 2 150.185 0.174 40 30 ACEBLO NC(=[NH2+])Nc1ncnc2ccccc12 31636766 169168079 /nfs/dbraw/zinc/16/80/79/169168079.db2.gz MQGZDHWVKOXVCL-UHFFFAOYSA-N 1 2 187.206 0.535 40 30 ACEBLO NC(N)=[NH+]NCCCc1ccccc1 5851318 169168135 /nfs/dbraw/zinc/16/81/35/169168135.db2.gz QUWILARGNKEHLL-UHFFFAOYSA-N 1 2 192.266 0.397 40 30 ACEBLO NC(N)=[NH+]N(N=O)C1CCCCC1 5413335 169168140 /nfs/dbraw/zinc/16/81/40/169168140.db2.gz DVHOSPVWCHFLFM-UHFFFAOYSA-N 1 2 185.231 0.491 40 30 ACEBLO NC(=[NH2+])Nc1ccc(Cl)nn1 13608829 169168252 /nfs/dbraw/zinc/16/82/52/169168252.db2.gz CYLOVBUDQYGUGV-UHFFFAOYSA-N 1 2 171.591 0.035 40 30 ACEBLO NC(=[NH2+])N=NC(C1CC1)C1CC1 5839863 169168300 /nfs/dbraw/zinc/16/83/00/169168300.db2.gz VJLJDFKLXHYMAS-UHFFFAOYSA-N 1 2 166.228 0.436 40 30 ACEBLO NC(=[NH2+])N=NC=CCc1ccccc1 17353526 169168413 /nfs/dbraw/zinc/16/84/13/169168413.db2.gz ZIXIIJQSFSAZOL-PZADHXCOSA-N 1 2 188.234 0.959 40 30 ACEBLO NC(=[NH2+])N[C@H]1CCc2ccccc2C1 8613193 169168506 /nfs/dbraw/zinc/16/85/06/169168506.db2.gz MRLPNZNPYAYBIK-JTQLQIEISA-N 1 2 189.262 0.817 40 30 ACEBLO NC(=[NH2+])Nc1cccc([N+](=O)[O-])c1 34624618 169168562 /nfs/dbraw/zinc/16/85/62/169168562.db2.gz JJBYIQPAELFTOD-UHFFFAOYSA-N 1 2 180.167 0.500 40 30 in-vitro ACEBLO Nc1ccc(/C=N/O)c[nH+]1 72225119 169289926 /nfs/dbraw/zinc/28/99/26/169289926.db2.gz BZWMLPQZHPDNST-RUDMXATFSA-N 1 2 137.142 0.472 40 30 ACEBLO Nc1[nH+]cccc1C=NO 255003841 169309433 /nfs/dbraw/zinc/30/94/33/169309433.db2.gz CIQYTIYQMMCJFK-UHFFFAOYSA-N 1 2 137.142 0.472 40 30 ACEBLO O/N=C1\CCC[C@H]1[NH+]1CCOCC1 19203181 169315073 /nfs/dbraw/zinc/31/50/73/169315073.db2.gz HKDMBWMVHBWTGP-NCXKZPMSSA-N 1 2 184.239 0.701 40 30 ACEBLO O/N=C1\CCC[C@@H]1[NH+]1CCOCC1 19203178 169315119 /nfs/dbraw/zinc/31/51/19/169315119.db2.gz HKDMBWMVHBWTGP-WKMLFNHBSA-N 1 2 184.239 0.701 40 30 ACEBLO O=CCCn1cc[nH+]c1 28628432 169396356 /nfs/dbraw/zinc/39/63/56/169396356.db2.gz MZLRDHQGSOZYCD-UHFFFAOYSA-N 1 2 124.143 0.472 40 30 ACEBLO O=CCCc1c[nH+]c[nH]1 39320199 169397025 /nfs/dbraw/zinc/39/70/25/169397025.db2.gz HPOGTCJCFDTLAL-UHFFFAOYSA-N 1 2 124.143 0.541 40 30 ACEBLO O=CCCc1c[nH]c[nH+]1 39320199 169397026 /nfs/dbraw/zinc/39/70/26/169397026.db2.gz HPOGTCJCFDTLAL-UHFFFAOYSA-N 1 2 124.143 0.541 40 30 ACEBLO O=CCn1cc[nH+]c1 48231356 169397487 /nfs/dbraw/zinc/39/74/87/169397487.db2.gz KBKIOXRUBIVCHB-UHFFFAOYSA-N 1 2 110.116 0.082 40 30 ACEBLO CN1CCCC1=[NH+]c1nc[nH]n1 16044032 171030133 /nfs/dbraw/zinc/03/01/33/171030133.db2.gz AMVHBDMSJNWYDE-UXBLZVDNSA-N 1 2 165.200 0.560 40 30 ACEBLO C[n+]1ccc(/C(C#N)=N/O)cc1 17327564 171032317 /nfs/dbraw/zinc/03/23/17/171032317.db2.gz GQHODOZUVIFGSI-UHFFFAOYSA-O 1 2 162.172 0.213 40 30 ACEBLO N#C[C@@H]([NH3+])Cc1cccnc1 39050066 171071315 /nfs/dbraw/zinc/07/13/15/171071315.db2.gz PZJPOQHJIOSAEC-QMMMGPOBSA-N 1 2 147.181 0.475 40 30 ACEBLO N#C[C@@H]([NH3+])Cc1ccncc1 39050070 171071335 /nfs/dbraw/zinc/07/13/35/171071335.db2.gz OGEPGALABKTVMY-QMMMGPOBSA-N 1 2 147.181 0.475 40 30 ACEBLO N#C[C@H]([NH3+])Cc1ccncc1 39050072 171071417 /nfs/dbraw/zinc/07/14/17/171071417.db2.gz OGEPGALABKTVMY-MRVPVSSYSA-N 1 2 147.181 0.475 40 30 ACEBLO N#C[C@H]([NH3+])Cc1cccnc1 39050068 171071440 /nfs/dbraw/zinc/07/14/40/171071440.db2.gz PZJPOQHJIOSAEC-MRVPVSSYSA-N 1 2 147.181 0.475 40 30 ACEBLO C[NH+](C)[C@@H](C#N)C1CC1 41047659 171082680 /nfs/dbraw/zinc/08/26/80/171082680.db2.gz ZJEZPOUDARDKRZ-ZETCQYMHSA-N 1 2 124.187 0.850 40 30 ACEBLO N#C[C@H]([NH3+])COC1CCOCC1 45332069 171092201 /nfs/dbraw/zinc/09/22/01/171092201.db2.gz DXTVLWDKMOWUJA-ZETCQYMHSA-N 1 2 170.212 0.033 40 30 ACEBLO N#C[C@@H]([NH3+])COC1CCOCC1 45332067 171092250 /nfs/dbraw/zinc/09/22/50/171092250.db2.gz DXTVLWDKMOWUJA-SSDOTTSWSA-N 1 2 170.212 0.033 40 30 ACEBLO N#C[C@@H]([NH3+])C1CCOCC1 52178683 171097645 /nfs/dbraw/zinc/09/76/45/171097645.db2.gz OOASDBUGFZMERT-SSDOTTSWSA-N 1 2 140.186 0.264 40 30 in-vitro ACEBLO N#C[C@H]([NH3+])C1CCOCC1 52178684 171097705 /nfs/dbraw/zinc/09/77/05/171097705.db2.gz OOASDBUGFZMERT-ZETCQYMHSA-N 1 2 140.186 0.264 40 30 in-vitro ACEBLO N#C[C@@H]([NH3+])CC1CCOCC1 72208582 171109831 /nfs/dbraw/zinc/10/98/31/171109831.db2.gz GOHUJDLFTNLZOS-QMMMGPOBSA-N 1 2 154.213 0.654 40 30 ACEBLO N#C[C@H]([NH3+])C[C@H]1CCOC1 72208577 171109836 /nfs/dbraw/zinc/10/98/36/171109836.db2.gz BBDMPNHZQNBDPW-RNFRBKRXSA-N 1 2 140.186 0.264 40 30 ACEBLO N#C[C@H]([NH3+])CC1CCOCC1 72208583 171109928 /nfs/dbraw/zinc/10/99/28/171109928.db2.gz GOHUJDLFTNLZOS-MRVPVSSYSA-N 1 2 154.213 0.654 40 30 ACEBLO N#C[C@H]([NH3+])C[C@H]1CCCCO1 72208581 171109962 /nfs/dbraw/zinc/10/99/62/171109962.db2.gz VDQATPSHPDGABD-HTQZYQBOSA-N 1 2 154.213 0.796 40 30 ACEBLO N#C[C@@H]([NH3+])C[C@@H]1CCCO1 72208571 171110038 /nfs/dbraw/zinc/11/00/38/171110038.db2.gz XRCUPSPEJBWCGN-BQBZGAKWSA-N 1 2 140.186 0.406 40 30 ACEBLO N#C[C@@H]([NH3+])C[C@@H]1CCCCO1 72208578 171110090 /nfs/dbraw/zinc/11/00/90/171110090.db2.gz VDQATPSHPDGABD-YUMQZZPRSA-N 1 2 154.213 0.796 40 30 ACEBLO N#C[C@@H]([NH3+])C[C@H]1CCOC1 72208575 171110099 /nfs/dbraw/zinc/11/00/99/171110099.db2.gz BBDMPNHZQNBDPW-RQJHMYQMSA-N 1 2 140.186 0.264 40 30 ACEBLO N#C[C@H]([NH3+])C[C@@H]1CCCCO1 72208580 171110139 /nfs/dbraw/zinc/11/01/39/171110139.db2.gz VDQATPSHPDGABD-SFYZADRCSA-N 1 2 154.213 0.796 40 30 ACEBLO N#C[C@H]([NH3+])C[C@@H]1CCCO1 72208573 171110217 /nfs/dbraw/zinc/11/02/17/171110217.db2.gz XRCUPSPEJBWCGN-RQJHMYQMSA-N 1 2 140.186 0.406 40 30 ACEBLO N#C[C@@H]([NH3+])C[C@H]1CCCCO1 72208579 171110341 /nfs/dbraw/zinc/11/03/41/171110341.db2.gz VDQATPSHPDGABD-JGVFFNPUSA-N 1 2 154.213 0.796 40 30 ACEBLO N#C[C@H]([NH3+])C[C@H]1CCCO1 72208572 171110394 /nfs/dbraw/zinc/11/03/94/171110394.db2.gz XRCUPSPEJBWCGN-RNFRBKRXSA-N 1 2 140.186 0.406 40 30 ACEBLO N#C[C@H]([NH3+])C[C@@H]1CCOC1 72208576 171110398 /nfs/dbraw/zinc/11/03/98/171110398.db2.gz BBDMPNHZQNBDPW-NKWVEPMBSA-N 1 2 140.186 0.264 40 30 ACEBLO N#C[C@@H]([NH3+])C[C@@H]1CCOC1 72208574 171110452 /nfs/dbraw/zinc/11/04/52/171110452.db2.gz BBDMPNHZQNBDPW-BQBZGAKWSA-N 1 2 140.186 0.264 40 30 ACEBLO N#C[C@@H]([NH3+])C[C@H]1CCCO1 72208570 171110500 /nfs/dbraw/zinc/11/05/00/171110500.db2.gz XRCUPSPEJBWCGN-NKWVEPMBSA-N 1 2 140.186 0.406 40 30 ACEBLO N#CC1([NH+](CCO)CCO)CCCC1 90740891 171134518 /nfs/dbraw/zinc/13/45/18/171134518.db2.gz LFUNHQPPDONZBP-UHFFFAOYSA-N 1 2 198.266 0.109 40 30 ACEBLO N#C[C@H]([NH3+])Cc1ccccn1 95096679 171135905 /nfs/dbraw/zinc/13/59/05/171135905.db2.gz NHDOSZWKWBOOML-SSDOTTSWSA-N 1 2 147.181 0.475 40 30 ACEBLO N#C[C@@H]([NH3+])Cc1ccccn1 95096678 171135933 /nfs/dbraw/zinc/13/59/33/171135933.db2.gz NHDOSZWKWBOOML-ZETCQYMHSA-N 1 2 147.181 0.475 40 30 ACEBLO C=C(Br)C[N@H+](C)CCO 1695247 171172984 /nfs/dbraw/zinc/17/29/84/171172984.db2.gz MZTNQVYFXYSUBG-UHFFFAOYSA-N 1 2 194.072 0.819 40 30 ACEBLO C=C(Br)C[N@@H+](C)CCO 1695247 171172986 /nfs/dbraw/zinc/17/29/86/171172986.db2.gz MZTNQVYFXYSUBG-UHFFFAOYSA-N 1 2 194.072 0.819 40 30 ACEBLO N#CCCC[NH+]1CCC(=O)CC1 19424094 171183258 /nfs/dbraw/zinc/18/32/58/171183258.db2.gz GDSAXZMZCGFXJZ-UHFFFAOYSA-N 1 2 166.224 0.955 40 30 ACEBLO N#CC12CCC(CC1)[NH2+]2 104611069 171225199 /nfs/dbraw/zinc/22/51/99/171225199.db2.gz DSAQJGKQAQQZEM-UHFFFAOYSA-N 1 2 122.171 0.795 40 30 ACEBLO N#CCC[NH+]1CCC1 34224257 171226033 /nfs/dbraw/zinc/22/60/33/171226033.db2.gz MMEYPUBJSHNJEG-UHFFFAOYSA-N 1 2 110.160 0.606 40 30 ACEBLO C=C[C@H]([NH2+]CC1(C)COC1)C(=O)OC 301042743 345033022 /nfs/dbraw/zinc/03/30/22/345033022.db2.gz KWBQZGXZJKGXAC-QMMMGPOBSA-N 1 2 199.250 0.340 40 30 ACEBLO Cc1ccc([C@H]2OC([NH3+])C(=O)C2=O)o1 103606059 325616309 /nfs/dbraw/zinc/61/63/09/325616309.db2.gz VTKFKLZXKYSMCY-MRVPVSSYSA-N 1 2 195.174 0.914 40 30 ACEBLO [NH3+]C1O[C@H](c2ccccn2)C(=O)C1=O 103606038 325616369 /nfs/dbraw/zinc/61/63/69/325616369.db2.gz SNFIHMFFEHCQAC-MRVPVSSYSA-N 1 2 192.174 0.408 40 30 ACEBLO SCC[N@@H+]1CCSC1 335433 342934127 /nfs/dbraw/zinc/93/41/27/342934127.db2.gz QZSFSYKRUWBUHJ-UHFFFAOYSA-N 1 2 149.284 0.923 40 30 ACEBLO SCC[N@H+]1CCSC1 335433 342934129 /nfs/dbraw/zinc/93/41/29/342934129.db2.gz QZSFSYKRUWBUHJ-UHFFFAOYSA-N 1 2 149.284 0.923 40 30 ACEBLO Cc1nc(N)c(CS)c[nH+]1 4362801 342990896 /nfs/dbraw/zinc/99/08/96/342990896.db2.gz NUOCPDUXXOVQIU-UHFFFAOYSA-N 1 2 155.226 0.797 40 30 ACEBLO Cc1ccsc1C=NNC(=[NH2+])NO 6491644 343015219 /nfs/dbraw/zinc/01/52/19/343015219.db2.gz HGUFMAHTABPVOQ-RUDMXATFSA-N 1 2 198.251 0.684 40 30 ACEBLO CN(C)/C=[NH+]/C(=S)N(C)C 16163042 343043810 /nfs/dbraw/zinc/04/38/10/343043810.db2.gz KBVQJEKAHKMCID-FNORWQNLSA-N 1 2 159.258 0.423 40 30 ACEBLO Cc1cnc(C#N)c(-n2cc[nH+]c2)n1 13283428 343033676 /nfs/dbraw/zinc/03/36/76/343033676.db2.gz FVUHQSPGOJPMPR-UHFFFAOYSA-N 1 2 185.190 0.842 40 30 ACEBLO CN(C)C=[NH+]c1ncnc2nc[nH]c12 17002786 343045547 /nfs/dbraw/zinc/04/55/47/343045547.db2.gz DJPDLTXHXWTYKE-WLRTZDKTSA-N 1 2 190.210 0.574 40 30 ACEBLO C[NH+](C)C1(C#N)CCOCC1 19851002 343061997 /nfs/dbraw/zinc/06/19/97/343061997.db2.gz FDGOISRHLNMQRE-UHFFFAOYSA-N 1 2 154.213 0.621 40 30 in-vitro ACEBLO CC/C=[NH+]\[C@@H]1CCS(=O)(=O)C1 28615161 343092412 /nfs/dbraw/zinc/09/24/12/343092412.db2.gz ILMLNMHDIJBTPG-UDGZVJEDSA-N 1 2 175.253 0.654 40 30 ACEBLO CC/C=[NH+]\[C@H]1CCS(=O)(=O)C1 28615162 343092493 /nfs/dbraw/zinc/09/24/93/343092493.db2.gz ILMLNMHDIJBTPG-OJKBXMANSA-N 1 2 175.253 0.654 40 30 ACEBLO C[N@@H+]1CCC[C@H]1C#N 34223730 343114285 /nfs/dbraw/zinc/11/42/85/343114285.db2.gz PYPGFSYKBFXDCA-LURJTMIESA-N 1 2 110.160 0.604 40 30 in-vitro ACEBLO C[N@H+]1CCC[C@H]1C#N 34223730 343114288 /nfs/dbraw/zinc/11/42/88/343114288.db2.gz PYPGFSYKBFXDCA-LURJTMIESA-N 1 2 110.160 0.604 40 30 in-vitro ACEBLO C[NH+](C)[C@H](C#N)C1CC1 41047660 343227130 /nfs/dbraw/zinc/22/71/30/343227130.db2.gz ZJEZPOUDARDKRZ-SSDOTTSWSA-N 1 2 124.187 0.850 40 30 ACEBLO Cc1cc(/C=N/O)c[nH+]c1N 72222034 343565342 /nfs/dbraw/zinc/56/53/42/343565342.db2.gz JNLPGGLTEAPALW-ONNFQVAWSA-N 1 2 151.169 0.780 40 30 ACEBLO C[NH+]1CCN(C(=O)C2(C#N)CC2)CC1 87671539 343663475 /nfs/dbraw/zinc/66/34/75/343663475.db2.gz VKYPLQUTNPNXEQ-UHFFFAOYSA-N 1 2 193.250 0.064 40 30 ACEBLO CNC1=[NH+]CCS/C1=N/O 100071379 343710411 /nfs/dbraw/zinc/71/04/11/343710411.db2.gz IFDRXBBBALHODS-VMPITWQZSA-N 1 2 159.214 0.139 40 30 in-vitro ACEBLO CN1CCCC1=[NH+]c1nc[nH]n1 104150601 343729353 /nfs/dbraw/zinc/72/93/53/343729353.db2.gz AMVHBDMSJNWYDE-POHAHGRESA-N 1 2 165.200 0.560 40 30 ACEBLO C[N@@H+]1C[C@H](F)C[C@@H]1C=O 117728578 343773490 /nfs/dbraw/zinc/77/34/90/343773490.db2.gz YNBVVIYTEYPCPY-PHDIDXHHSA-N 1 2 131.150 0.228 40 30 ACEBLO C[N@H+]1C[C@H](F)C[C@@H]1C=O 117728578 343773492 /nfs/dbraw/zinc/77/34/92/343773492.db2.gz YNBVVIYTEYPCPY-PHDIDXHHSA-N 1 2 131.150 0.228 40 30 ACEBLO C[N@@H+]1C[C@H](F)C[C@H]1C=O 117728581 343773540 /nfs/dbraw/zinc/77/35/40/343773540.db2.gz YNBVVIYTEYPCPY-RITPCOANSA-N 1 2 131.150 0.228 40 30 ACEBLO C[N@H+]1C[C@H](F)C[C@H]1C=O 117728581 343773542 /nfs/dbraw/zinc/77/35/42/343773542.db2.gz YNBVVIYTEYPCPY-RITPCOANSA-N 1 2 131.150 0.228 40 30 ACEBLO N#C[C@@H]([NH3+])[C@H]1CCCO1 149044963 344061632 /nfs/dbraw/zinc/06/16/32/344061632.db2.gz FKWXUBDDHQNDMT-PHDIDXHHSA-N 1 2 126.159 0.016 40 30 ACEBLO N#C[C@H]([NH3+])[C@H]1CCCO1 149045379 344061729 /nfs/dbraw/zinc/06/17/29/344061729.db2.gz FKWXUBDDHQNDMT-NTSWFWBYSA-N 1 2 126.159 0.016 40 30 ACEBLO N#C[C@@H]([NH3+])[C@@H]1CCCO1 149045127 344061778 /nfs/dbraw/zinc/06/17/78/344061778.db2.gz FKWXUBDDHQNDMT-RITPCOANSA-N 1 2 126.159 0.016 40 30 ACEBLO N#C[C@H]([NH3+])[C@@H]1CCCO1 149045619 344061964 /nfs/dbraw/zinc/06/19/64/344061964.db2.gz FKWXUBDDHQNDMT-WDSKDSINSA-N 1 2 126.159 0.016 40 30 ACEBLO N#CCC[N@H+]1CCCC[C@@H]1O 199557870 344361248 /nfs/dbraw/zinc/36/12/48/344361248.db2.gz UXJKGAJFJPKBDW-QMMMGPOBSA-N 1 2 154.213 0.704 40 30 ACEBLO N#CCC[N@@H+]1CCCC[C@@H]1O 199557870 344361249 /nfs/dbraw/zinc/36/12/49/344361249.db2.gz UXJKGAJFJPKBDW-QMMMGPOBSA-N 1 2 154.213 0.704 40 30 ACEBLO Cc1cc(C)c(C#N)c(N(C)N)[nH+]1 199551987 344361259 /nfs/dbraw/zinc/36/12/59/344361259.db2.gz WWIRNLFJOAIEFS-UHFFFAOYSA-N 1 2 176.223 0.880 40 30 ACEBLO N#CCC[N@H+]1CCCC[C@H]1O 199557854 344361338 /nfs/dbraw/zinc/36/13/38/344361338.db2.gz UXJKGAJFJPKBDW-MRVPVSSYSA-N 1 2 154.213 0.704 40 30 ACEBLO N#CCC[N@@H+]1CCCC[C@H]1O 199557854 344361339 /nfs/dbraw/zinc/36/13/39/344361339.db2.gz UXJKGAJFJPKBDW-MRVPVSSYSA-N 1 2 154.213 0.704 40 30 ACEBLO CN(C)C=[NH+]c1nncs1 254346701 344935336 /nfs/dbraw/zinc/93/53/36/344935336.db2.gz PYQFJCKYTMMIEL-UHFFFAOYSA-N 1 2 156.214 0.760 40 30 ACEBLO C[N@@H+]1C[C@@H](F)C[C@@H]1C=O 256054962 344940470 /nfs/dbraw/zinc/94/04/70/344940470.db2.gz YNBVVIYTEYPCPY-NTSWFWBYSA-N 1 2 131.150 0.228 40 30 ACEBLO C[N@H+]1C[C@@H](F)C[C@@H]1C=O 256054962 344940472 /nfs/dbraw/zinc/94/04/72/344940472.db2.gz YNBVVIYTEYPCPY-NTSWFWBYSA-N 1 2 131.150 0.228 40 30 ACEBLO C[N@@H+]1C[C@@H](F)C[C@H]1C=O 256054963 344940483 /nfs/dbraw/zinc/94/04/83/344940483.db2.gz YNBVVIYTEYPCPY-WDSKDSINSA-N 1 2 131.150 0.228 40 30 ACEBLO C[N@H+]1C[C@@H](F)C[C@H]1C=O 256054963 344940484 /nfs/dbraw/zinc/94/04/84/344940484.db2.gz YNBVVIYTEYPCPY-WDSKDSINSA-N 1 2 131.150 0.228 40 30 ACEBLO C=C[C@@H]([NH2+]CC1(C)COC1)C(=O)OC 301042742 345032916 /nfs/dbraw/zinc/03/29/16/345032916.db2.gz KWBQZGXZJKGXAC-MRVPVSSYSA-N 1 2 199.250 0.340 40 30 ACEBLO N#CCC1CCN([NH3+])CC1 584636466 346738100 /nfs/dbraw/zinc/73/81/00/346738100.db2.gz MLQYUMJAUPJQMU-UHFFFAOYSA-N 1 2 139.202 0.486 40 30 ACEBLO C[N@@H+]1CCCC[C@@H]1C#N 33834968 351432360 /nfs/dbraw/zinc/43/23/60/351432360.db2.gz PMTWHXIFGUMFRG-SSDOTTSWSA-N 1 2 124.187 0.994 40 30 in-vitro ACEBLO C[N@H+]1CCCC[C@@H]1C#N 33834968 351432364 /nfs/dbraw/zinc/43/23/64/351432364.db2.gz PMTWHXIFGUMFRG-SSDOTTSWSA-N 1 2 124.187 0.994 40 30 in-vitro ACEBLO C[N@H+]1CCCC[C@H]1C#N 33834969 351432611 /nfs/dbraw/zinc/43/26/11/351432611.db2.gz PMTWHXIFGUMFRG-ZETCQYMHSA-N 1 2 124.187 0.994 40 30 in-vitro ACEBLO C[N@@H+]1CCCC[C@H]1C#N 33834969 351432606 /nfs/dbraw/zinc/43/26/06/351432606.db2.gz PMTWHXIFGUMFRG-ZETCQYMHSA-N 1 2 124.187 0.994 40 30 in-vitro ACEBLO Cc1ccc([C@@H]2OC([NH3+])C(=O)C2=O)o1 103606062 351707984 /nfs/dbraw/zinc/70/79/84/351707984.db2.gz VTKFKLZXKYSMCY-QMMMGPOBSA-N 1 2 195.174 0.914 40 30 ACEBLO [NH3+]C1O[C@H](c2ccco2)C(=O)C1=O 103606054 351708033 /nfs/dbraw/zinc/70/80/33/351708033.db2.gz KHQDMUKAMUOCMI-SSDOTTSWSA-N 1 2 181.147 0.606 40 30 ACEBLO [NH3+]C1O[C@H](c2ccncc2)C(=O)C1=O 103606048 351708075 /nfs/dbraw/zinc/70/80/75/351708075.db2.gz QAEBVMRCXDVJNW-MRVPVSSYSA-N 1 2 192.174 0.408 40 30 ACEBLO [NH3+]C1O[C@@H](c2ccccn2)C(=O)C1=O 103606042 351708100 /nfs/dbraw/zinc/70/81/00/351708100.db2.gz SNFIHMFFEHCQAC-QMMMGPOBSA-N 1 2 192.174 0.408 40 30 ACEBLO [NH3+]C1O[C@@H](c2ccncc2)C(=O)C1=O 103606050 351708193 /nfs/dbraw/zinc/70/81/93/351708193.db2.gz QAEBVMRCXDVJNW-QMMMGPOBSA-N 1 2 192.174 0.408 40 30 ACEBLO [NH3+]C1O[C@@H](c2ccco2)C(=O)C1=O 103606057 351708239 /nfs/dbraw/zinc/70/82/39/351708239.db2.gz KHQDMUKAMUOCMI-ZETCQYMHSA-N 1 2 181.147 0.606 40 30 ACEBLO N#CC1(C[N@H+]2C[C@@H](F)C[C@H]2CO)CC1 334473959 352071706 /nfs/dbraw/zinc/07/17/06/352071706.db2.gz KEJLOLQXDFOLOI-IUCAKERBSA-N 1 2 198.241 0.695 40 30 ACEBLO N#CC1(C[N@@H+]2C[C@@H](F)C[C@H]2CO)CC1 334473959 352071708 /nfs/dbraw/zinc/07/17/08/352071708.db2.gz KEJLOLQXDFOLOI-IUCAKERBSA-N 1 2 198.241 0.695 40 30 ACEBLO CC(=NNC(N)=[NH+]N)c1ccccc1 408722869 352159431 /nfs/dbraw/zinc/15/94/31/352159431.db2.gz HEDPGUKIVIJPBV-NTUHNPAUSA-N 1 2 191.238 0.398 40 30 ACEBLO N#Cc1cc(O)c(O)c(C[NH3+])c1 225722102 375422464 /nfs/dbraw/zinc/42/24/64/375422464.db2.gz HGYCFSPBGGSKKA-UHFFFAOYSA-N 1 2 164.164 0.428 40 30 ACEBLO COC(=O)N1CCC[C@]([NH3+])(C#N)C1 238409601 573468182 /nfs/dbraw/zinc/46/81/82/573468182.db2.gz JFQVYMSHHKEPFN-QMMMGPOBSA-N 1 2 183.211 0.070 40 30 ACEBLO COC(=O)N1CCC[C@@]([NH3+])(C#N)C1 238409394 573470252 /nfs/dbraw/zinc/47/02/52/573470252.db2.gz JFQVYMSHHKEPFN-MRVPVSSYSA-N 1 2 183.211 0.070 40 30 ACEBLO