smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CC[N@@H+](CC)CC(C)C 41639369 537841838 /nfs/dbraw/zinc/84/18/38/537841838.db2.gz QWXAQSLEGAVDGW-UHFFFAOYSA-N 1 0 139.242 1.598 40 30 ADEBRO CC[C@H]([NH3+])c1cccc(C#N)c1 95760423 537946133 /nfs/dbraw/zinc/94/61/33/537946133.db2.gz ZZYQHXDJIYSGKO-JTQLQIEISA-N 1 0 160.220 1.968 40 30 ADEBRO CC[NH+](CC)[C@H]1/C(=N\O)[C@H]2CC[C@@H]1C2 100965920 537949694 /nfs/dbraw/zinc/94/96/94/537949694.db2.gz MZIMVNIJOHGTKW-UGNNQZMCSA-N 1 0 196.294 1.957 40 30 ADEBRO CC[NH+](CC)[C@@H]1/C(=N\O)[C@H]2CC[C@@H]1C2 100965922 537949753 /nfs/dbraw/zinc/94/97/53/537949753.db2.gz MZIMVNIJOHGTKW-XHTSPTIJSA-N 1 0 196.294 1.957 40 30 ADEBRO C[NH+](C)Cc1ccc(C#N)cn1 261304310 757051291 /nfs/dbraw/zinc/05/12/91/757051291.db2.gz SQEXGANUVFNFPU-UHFFFAOYSA-N 1 0 161.208 1.015 40 30 ADEBRO CO/[NH+]=C/c1ccccc1N 39410859 1169086131 /nfs/dbraw/zinc/08/61/31/1169086131.db2.gz PCCFZEKGUORCII-UXBLZVDNSA-N 1 0 150.181 1.249 40 30 ADEBRO C=CCN1C[C@@H](C)[N@@H+](CC=C)C[C@H]1C 104518329 1169139587 /nfs/dbraw/zinc/13/95/87/1169139587.db2.gz DBAQYHQULMQHQA-VXGBXAGGSA-N 1 0 194.322 1.753 40 30 ADEBRO C=CCC[NH2+]CCC=C 104589022 1169139843 /nfs/dbraw/zinc/13/98/43/1169139843.db2.gz YDUIRQHSXOFAIE-UHFFFAOYSA-N 1 0 125.215 1.728 40 30 ADEBRO N#CCC12CC[NH+](CC1)CC2 114169958 1169150743 /nfs/dbraw/zinc/15/07/43/1169150743.db2.gz XMLKGNPVGONNIJ-UHFFFAOYSA-N 1 0 150.225 1.386 40 30 ADEBRO CCCCCCC[N@H+](C)CCO 106460661 673951483 /nfs/dbraw/zinc/95/14/83/673951483.db2.gz TWMZBGYMAHDLIX-UHFFFAOYSA-N 1 0 173.300 1.881 40 30 ADEBRO C/[NH+]=C(\N(C)O)C(C)(C)C 521824908 673972796 /nfs/dbraw/zinc/97/27/96/673972796.db2.gz HLWCLFRSFBFCIL-VURMDHGXSA-N 1 0 144.218 1.382 40 30 ADEBRO N#Cc1cncc(C2CC[NH2+]CC2)c1 202114198 1169308057 /nfs/dbraw/zinc/30/80/57/1169308057.db2.gz PXRCGXCRANVQGC-UHFFFAOYSA-N 1 0 187.246 1.420 40 30 ADEBRO C=C(C)[C@]1(O)CCCC[C@H]1[NH3+] 1547139823 1170650818 /nfs/dbraw/zinc/65/08/18/1170650818.db2.gz PBVUUDYTMKYMMH-RKDXNWHRSA-N 1 0 155.241 1.195 40 30 ADEBRO CC([NH3+])c1cccc(C#N)c1 1560410046 1170661956 /nfs/dbraw/zinc/66/19/56/1170661956.db2.gz WVLDPHQMYOVEIE-UHFFFAOYSA-N 1 0 145.185 1.417 40 30 ADEBRO C#CC[NH2+]C1CCc2ccccc21 1560407582 1170663008 /nfs/dbraw/zinc/66/30/08/1170663008.db2.gz TZFJNLTYWWWHPW-UHFFFAOYSA-N 1 0 170.235 1.736 40 30 ADEBRO N#CC1CCC([NH+]2CCOCC2)CC1 113215736 571716202 /nfs/dbraw/zinc/71/62/02/571716202.db2.gz YBUZPJVHMZIAIF-UHFFFAOYSA-N 1 0 194.278 1.401 40 30 ADEBRO C=CCC[NH2+]C[C@H]1CCCO1 70591452 572239044 /nfs/dbraw/zinc/23/90/44/572239044.db2.gz XWHOUYXPLALQBE-SECBINFHSA-N 1 0 155.241 1.331 40 30 ADEBRO C=CCC[NH2+]C[C@@H]1CCCO1 70591451 572239082 /nfs/dbraw/zinc/23/90/82/572239082.db2.gz XWHOUYXPLALQBE-VIFPVBQESA-N 1 0 155.241 1.331 40 30 ADEBRO CC(C)[N@@H+]1CC[C@H](S)C1 45651019 572564123 /nfs/dbraw/zinc/56/41/23/572564123.db2.gz LROGUONYBVICLF-ZETCQYMHSA-N 1 0 145.271 1.399 40 30 ADEBRO C#CCSCC[NH2+]C1CSC1 307871172 572690305 /nfs/dbraw/zinc/69/03/05/572690305.db2.gz LOWFJPQONVMBOR-UHFFFAOYSA-N 1 0 187.333 1.058 40 30 ADEBRO CC(C)(C)C#CC/C=C/N 104525853 572993781 /nfs/dbraw/zinc/99/37/81/572993781.db2.gz CNOYSOLCLRCUKT-SOFGYWHQSA-N 1 0 137.226 1.898 40 30 ADEBRO C[C@@H](C[NH3+])c1ccc(C#N)cc1 225197221 573121989 /nfs/dbraw/zinc/12/19/89/573121989.db2.gz ZUJWUWOIJQZIKK-QMMMGPOBSA-N 1 0 160.220 1.620 40 30 ADEBRO CC1(C)[C@H]2CC[C@]1(C)/C(=N/O)[C@H]2[NH3+] 306580281 573220007 /nfs/dbraw/zinc/22/00/07/573220007.db2.gz OGTKYQNLHJRKMD-CEQKYHGHSA-N 1 0 182.267 1.600 40 30 ADEBRO C=CCC[NH2+][C@@H](CO)c1ccccc1 70592387 486786928 /nfs/dbraw/zinc/78/69/28/486786928.db2.gz OJVXOYRTGVJINN-LBPRGKRZSA-N 1 0 191.274 1.886 40 30 ADEBRO C[C@@]1(C#N)CCC[C@@H]1[NH3+] 203820988 491040355 /nfs/dbraw/zinc/04/03/55/491040355.db2.gz AOEGKMNRLSZGTI-BQBZGAKWSA-N 1 0 124.187 1.027 40 30 ADEBRO C[C@]1(C#N)CCC[C@@H]1[NH3+] 203820967 491040377 /nfs/dbraw/zinc/04/03/77/491040377.db2.gz AOEGKMNRLSZGTI-NKWVEPMBSA-N 1 0 124.187 1.027 40 30 ADEBRO C[N+](=O)Cc1ccc2cccnc2n1 215674723 1188786172 /nfs/dbraw/zinc/78/61/72/1188786172.db2.gz GOBIBVWMSPAQHA-NTUHNPAUSA-N 1 0 187.202 1.189 40 30 ADEBRO CSc1ccc(C=[N+](C)C)s1 409415828 133441757 /nfs/dbraw/zinc/44/17/57/133441757.db2.gz OIOAIPNNWLOYSN-VOTSOKGWSA-N 1 0 186.325 1.535 40 30 ADEBRO SCC[NH+](CCS)CCS 155051 342928912 /nfs/dbraw/zinc/92/89/12/342928912.db2.gz CSDZDBQCGPJRDC-UHFFFAOYSA-N 1 0 197.394 1.078 40 30 ADEBRO C[N+](C)(C)NC(=O)c1ccccc1 282363 342932879 /nfs/dbraw/zinc/93/28/79/342932879.db2.gz MOYSUNPDEZJCAO-UHFFFAOYSA-O 1 0 179.243 1.612 40 30 ADEBRO CN(C)c1ccc(C[N+](C)=O)cc1 1558582 342947027 /nfs/dbraw/zinc/94/70/27/342947027.db2.gz ABKOTZUEXDIEIB-WQLSENKSSA-N 1 0 178.235 1.312 40 30 ADEBRO CCC[N+](=O)Cc1ccc([N+](=O)[O-])o1 1567410 342947824 /nfs/dbraw/zinc/94/78/24/342947824.db2.gz DEIVDBWMJZJTIF-TWGQIWQCSA-N 1 0 198.178 1.527 40 30 ADEBRO CC(C)C(=O)C[n+]1ccccc1 1666376 342955570 /nfs/dbraw/zinc/95/55/70/342955570.db2.gz JFCMEGPHLIFXMC-UHFFFAOYSA-N 1 0 164.228 1.199 40 30 ADEBRO C[N+](C)(C)CC(=O)c1ccccc1 1668318 342955944 /nfs/dbraw/zinc/95/59/44/342955944.db2.gz MQCBZNRVDBSAEJ-UHFFFAOYSA-N 1 0 178.255 1.576 40 30 ADEBRO CCCCCCC[N+](C)(C)[NH3+] 1670601 342956012 /nfs/dbraw/zinc/95/60/12/342956012.db2.gz CTNNTMSZOZJJQB-UHFFFAOYSA-N 1 0 159.297 1.907 40 30 ADEBRO CC[C@@](C)(S)C[NH3+] 4773090 342995450 /nfs/dbraw/zinc/99/54/50/342995450.db2.gz ORQVOJZUIFTKPD-RXMQYKEDSA-N 1 0 119.233 1.044 40 30 ADEBRO C[N@@H+]1CCC[C@H](S)C1 4362905 342991008 /nfs/dbraw/zinc/99/10/08/342991008.db2.gz XSNHICJZIUNEOS-LURJTMIESA-N 1 0 131.244 1.010 40 30 ADEBRO CC1=Nc2c(C#N)ncn2[NH+]=C(C)C1 5501497 343003886 /nfs/dbraw/zinc/00/38/86/343003886.db2.gz DJGSKPIYTNUABV-UHFFFAOYSA-N 1 0 187.206 1.475 40 30 ADEBRO CN(C)C(=[NH2+])Nc1ccc(Cl)cc1 5688686 343006749 /nfs/dbraw/zinc/00/67/49/343006749.db2.gz MGVSISZJBDDWFK-UHFFFAOYSA-N 1 0 197.669 1.848 40 30 ADEBRO CC[C@](C)(S)C[NH3+] 5887812 343009156 /nfs/dbraw/zinc/00/91/56/343009156.db2.gz ORQVOJZUIFTKPD-YFKPBYRVSA-N 1 0 119.233 1.044 40 30 ADEBRO C[N+](C)(C)C[C@H]1CCCC/C1=N\O 17196982 343046225 /nfs/dbraw/zinc/04/62/25/343046225.db2.gz PKQVHTMMUGOWCB-HNLKAFMCSA-O 1 0 185.291 1.713 40 30 ADEBRO CCCC[N@H+](CC)C[C@@H]1CO1 19398029 343053962 /nfs/dbraw/zinc/05/39/62/343053962.db2.gz HPDNXDRMXLUBAO-SECBINFHSA-N 1 0 157.257 1.507 40 30 ADEBRO CC(C)[NH+](CC#CCO)C(C)C 26505202 343088764 /nfs/dbraw/zinc/08/87/64/343088764.db2.gz TUCYFBHENGXVKK-UHFFFAOYSA-N 1 0 169.268 1.101 40 30 ADEBRO C=CCN(CC=C)C[C@@H]([NH3+])CCC 36873486 343152369 /nfs/dbraw/zinc/15/23/69/343152369.db2.gz AJSGFQQAHRYCPT-NSHDSACASA-N 1 0 182.311 1.788 40 30 ADEBRO Cc1cccnc1/[NH+]=C/N(C)C 52541480 343306641 /nfs/dbraw/zinc/30/66/41/343306641.db2.gz SBPJSTICBJFIJK-YRNVUSSQSA-N 1 0 163.224 1.611 40 30 ADEBRO C1C[C@H]2C[C@]3(CC[N@@H+]2C1)CO3 96515813 343697810 /nfs/dbraw/zinc/69/78/10/343697810.db2.gz UJJWKURFLUZITI-DTWKUNHWSA-N 1 0 153.225 1.014 40 30 ADEBRO CC1(C)NC2=C(CCCC2=NO)[N+]1=O 100309498 343715367 /nfs/dbraw/zinc/71/53/67/343715367.db2.gz MUVFRCUPJBUCEJ-WDZFZDKYSA-N 1 0 195.222 1.143 40 30 ADEBRO C#CC(C)(C)N1CC[NH+](CC)CC1 39953765 166012031 /nfs/dbraw/zinc/01/20/31/166012031.db2.gz TZRANPUDMLALEE-UHFFFAOYSA-N 1 0 180.295 1.036 40 30 ADEBRO C#CC(C)(C)[NH2+]C(C)(C)C#C 22078334 166012854 /nfs/dbraw/zinc/01/28/54/166012854.db2.gz IXWOSGPCLPGRMP-UHFFFAOYSA-N 1 0 149.237 1.400 40 30 ADEBRO C#CC(C)(C)[NH+]1CCCCC1 31636653 166013164 /nfs/dbraw/zinc/01/31/64/166013164.db2.gz YNPOBLFYZJIKJW-UHFFFAOYSA-N 1 0 151.253 1.884 40 30 ADEBRO C#CC12CC[NH+](CC1)CC2 5112329 166014781 /nfs/dbraw/zinc/01/47/81/166014781.db2.gz YNWQRSDBDBXZIQ-UHFFFAOYSA-N 1 0 135.210 1.106 40 30 ADEBRO C#CC[N@@H+](C)[C@@H](C)Cc1cccnc1 22049251 166018243 /nfs/dbraw/zinc/01/82/43/166018243.db2.gz MNWJGKNZEUOHQC-NSHDSACASA-N 1 0 188.274 1.578 40 30 in-vitro ADEBRO C#CC[N@@H+](C)[C@H](C)Cc1cccnc1 22049257 166018331 /nfs/dbraw/zinc/01/83/31/166018331.db2.gz MNWJGKNZEUOHQC-LLVKDONJSA-N 1 0 188.274 1.578 40 30 in-vitro ADEBRO C#CC[N@@H+](CC)CCC 42011946 166018462 /nfs/dbraw/zinc/01/84/62/166018462.db2.gz FIEHPTKYIHGKBS-UHFFFAOYSA-N 1 0 125.215 1.352 40 30 ADEBRO C#CC[NH2+]CCc1ccc(OC)cc1 7538691 166021755 /nfs/dbraw/zinc/02/17/55/166021755.db2.gz PAMDWZWCCSPMNV-UHFFFAOYSA-N 1 0 189.258 1.461 40 30 ADEBRO C#CC[NH2+]CCCCCC 7260942 166022143 /nfs/dbraw/zinc/02/21/43/166022143.db2.gz ZRNFWXWWROPKMG-UHFFFAOYSA-N 1 0 139.242 1.790 40 30 ADEBRO C#CC[NH2+]CCCCC 7261209 166022632 /nfs/dbraw/zinc/02/26/32/166022632.db2.gz PZDKPUHSLZLJNI-UHFFFAOYSA-N 1 0 125.215 1.399 40 30 ADEBRO C#CC[NH2+]C(C)(C)C 1684533 166022838 /nfs/dbraw/zinc/02/28/38/166022838.db2.gz HFHYSEXNJLYHIF-UHFFFAOYSA-N 1 0 111.188 1.008 40 30 ADEBRO C#CC[NH2+][C@@H](C)CC 6412293 166024070 /nfs/dbraw/zinc/02/40/70/166024070.db2.gz MMUSQLTVJWLCEI-ZETCQYMHSA-N 1 0 111.188 1.008 40 30 ADEBRO C#CC[NH2+]Cc1ccoc1C 85396696 166024496 /nfs/dbraw/zinc/02/44/96/166024496.db2.gz QTUCCQPHSVPFHM-UHFFFAOYSA-N 1 0 149.193 1.311 40 30 ADEBRO C#CC[NH2+]Cc1cc(C)oc1C 85396648 166024621 /nfs/dbraw/zinc/02/46/21/166024621.db2.gz WIJIGJHNKZIECH-UHFFFAOYSA-N 1 0 163.220 1.619 40 30 ADEBRO C#CC[NH2+]Cc1cccs1 19875402 166025319 /nfs/dbraw/zinc/02/53/19/166025319.db2.gz FMPXGUCSWABEKQ-UHFFFAOYSA-N 1 0 151.234 1.471 40 30 ADEBRO C#CC[NH2+][C@H](C)CC 1685524 166026792 /nfs/dbraw/zinc/02/67/92/166026792.db2.gz MMUSQLTVJWLCEI-SSDOTTSWSA-N 1 0 111.188 1.008 40 30 ADEBRO C#CC[C@H](C)[NH2+]CC 51074937 166031526 /nfs/dbraw/zinc/03/15/26/166031526.db2.gz TZUYHASGLFKWGQ-ZETCQYMHSA-N 1 0 111.188 1.008 40 30 ADEBRO C#CC[C@@H](C)[NH2+]CC 51074939 166032441 /nfs/dbraw/zinc/03/24/41/166032441.db2.gz TZUYHASGLFKWGQ-SSDOTTSWSA-N 1 0 111.188 1.008 40 30 ADEBRO C#CC[n+]1c(C)ccc2cc(O)ccc21 12173526 166033530 /nfs/dbraw/zinc/03/35/30/166033530.db2.gz OUTDXVDBXASIMH-UHFFFAOYSA-O 1 0 198.245 1.775 40 30 ADEBRO C#CC[N+](C)(C)Cc1ccccc1 3164422 166033708 /nfs/dbraw/zinc/03/37/08/166033708.db2.gz BEZJBFXFMMHNAP-UHFFFAOYSA-N 1 0 174.267 1.896 40 30 ADEBRO C#CC[N+](C)(C)CC#Cc1ccccc1 3176003 166034071 /nfs/dbraw/zinc/03/40/71/166034071.db2.gz LKJIMXUGNUIJDW-UHFFFAOYSA-N 1 0 198.289 1.748 40 30 ADEBRO C#CC[N+](CC)(CC)CC 1744024 166034167 /nfs/dbraw/zinc/03/41/67/166034167.db2.gz SLBYVUVUEZZLDX-UHFFFAOYSA-N 1 0 140.250 1.496 40 30 ADEBRO C#CC[n+]1cccc2ccccc21 5368608 166034647 /nfs/dbraw/zinc/03/46/47/166034647.db2.gz YLTVOEAHSKETFF-UHFFFAOYSA-N 1 0 168.219 1.761 40 30 ADEBRO C#C[C@H](CCC)[NH+](C)C 31613426 166036576 /nfs/dbraw/zinc/03/65/76/166036576.db2.gz YSWMQXUSKFKEQT-MRVPVSSYSA-N 1 0 125.215 1.350 40 30 ADEBRO C#C[C@H](C(C)C)[N@@H+](CCO)CCCC 5551991 166036936 /nfs/dbraw/zinc/03/69/36/166036936.db2.gz UGLIVKQHLHWWFR-GFCCVEGCSA-N 1 0 197.322 1.739 40 30 ADEBRO C#C[C@H]([NH3+])c1ccc(O)cc1 85399457 166038361 /nfs/dbraw/zinc/03/83/61/166038361.db2.gz MFTZYZJEEWDVFC-VIFPVBQESA-N 1 0 147.177 1.025 40 30 ADEBRO C#C[C@H]([NH3+])c1ccc(OC)cc1 83825176 166038410 /nfs/dbraw/zinc/03/84/10/166038410.db2.gz ZZXDLZUTHLWEPE-JTQLQIEISA-N 1 0 161.204 1.328 40 30 ADEBRO C#C[C@H]([NH3+])c1ccccc1O 85399470 166038687 /nfs/dbraw/zinc/03/86/87/166038687.db2.gz BAHQMBYFGCGAFF-QMMMGPOBSA-N 1 0 147.177 1.025 40 30 ADEBRO C#C[C@H]([NH3+])c1ccc(C)cc1 83945085 166038780 /nfs/dbraw/zinc/03/87/80/166038780.db2.gz GFRNJRWOOFZAAH-JTQLQIEISA-N 1 0 145.205 1.628 40 30 ADEBRO C#C[C@H]([NH3+])c1ccc(N(C)C)cc1 85399481 166038845 /nfs/dbraw/zinc/03/88/45/166038845.db2.gz JXGOSSQMWCWXDR-NSHDSACASA-N 1 0 174.247 1.386 40 30 ADEBRO C#C[C@H]([NH3+])c1ccc([N+](=O)[O-])cc1 85399451 166039179 /nfs/dbraw/zinc/03/91/79/166039179.db2.gz LJQFOAYHSZKTPV-VIFPVBQESA-N 1 0 176.175 1.228 40 30 ADEBRO C#C[C@H]([NH3+])c1ccccc1Cl 83946680 166039220 /nfs/dbraw/zinc/03/92/20/166039220.db2.gz APFZCIZITVJMBT-VIFPVBQESA-N 1 0 165.623 1.973 40 30 ADEBRO C#C[C@H]([NH3+])c1cccc(F)c1 38972950 166039241 /nfs/dbraw/zinc/03/92/41/166039241.db2.gz IRXNMFAALPJHRF-VIFPVBQESA-N 1 0 149.168 1.459 40 30 ADEBRO C#C[C@H]([NH3+])c1cccc(Cl)c1 83945086 166039248 /nfs/dbraw/zinc/03/92/48/166039248.db2.gz PLBOUXLLIMQOEY-VIFPVBQESA-N 1 0 165.623 1.973 40 30 ADEBRO C#C[C@H]([NH3+])c1ccccc1OC 83944724 166039277 /nfs/dbraw/zinc/03/92/77/166039277.db2.gz HGQWEQOOGUKKOG-VIFPVBQESA-N 1 0 161.204 1.328 40 30 ADEBRO C#C[C@H]([NH3+])c1cccc([N+](=O)[O-])c1 85399466 166039290 /nfs/dbraw/zinc/03/92/90/166039290.db2.gz IZEGKRABDHJJBI-VIFPVBQESA-N 1 0 176.175 1.228 40 30 ADEBRO C#C[C@H]([NH3+])c1ccc(Cl)cc1 34621879 166039313 /nfs/dbraw/zinc/03/93/13/166039313.db2.gz FQBCINVPQPLNQO-VIFPVBQESA-N 1 0 165.623 1.973 40 30 in-vitro ADEBRO C#C[C@H]([NH3+])c1ccc(F)cc1 38948843 166039315 /nfs/dbraw/zinc/03/93/15/166039315.db2.gz WVPIGYWIRWLMMC-VIFPVBQESA-N 1 0 149.168 1.459 40 30 in-vitro ADEBRO C#C[C@H]([NH3+])c1ccccc1C 38972937 166039349 /nfs/dbraw/zinc/03/93/49/166039349.db2.gz QWFAPDAECGIQHZ-JTQLQIEISA-N 1 0 145.205 1.628 40 30 ADEBRO C#C[C@H]([NH3+])c1cccc(OC)c1 83944812 166039382 /nfs/dbraw/zinc/03/93/82/166039382.db2.gz GJEHYADXBCZVMG-JTQLQIEISA-N 1 0 161.204 1.328 40 30 ADEBRO C#C[C@H]([NH3+])c1cccc(C)c1 39147453 166039502 /nfs/dbraw/zinc/03/95/02/166039502.db2.gz CDZSGZOVUABWAO-JTQLQIEISA-N 1 0 145.205 1.628 40 30 ADEBRO C#C[C@H]([NH3+])c1ccccc1F 83947012 166039732 /nfs/dbraw/zinc/03/97/32/166039732.db2.gz VNIQZHIEBSTXJT-VIFPVBQESA-N 1 0 149.168 1.459 40 30 ADEBRO C#C[C@H]([NH3+])c1cccc(O)c1 85399462 166040018 /nfs/dbraw/zinc/04/00/18/166040018.db2.gz CWYNKNHDGHWWOX-VIFPVBQESA-N 1 0 147.177 1.025 40 30 ADEBRO C#C[C@H]([NH3+])c1cccs1 83944996 166040113 /nfs/dbraw/zinc/04/01/13/166040113.db2.gz MDSYUPGTLROXAK-LURJTMIESA-N 1 0 137.207 1.381 40 30 ADEBRO C(#CC1CC[NH2+]CC1)c1ccco1 96509824 166044018 /nfs/dbraw/zinc/04/40/18/166044018.db2.gz DCUZRKBSRQWZDU-UHFFFAOYSA-N 1 0 175.231 1.631 40 30 ADEBRO C(#CC1CC[NH2+]CC1)c1cccnc1 96509823 166045057 /nfs/dbraw/zinc/04/50/57/166045057.db2.gz CANDWZXVRITQNI-UHFFFAOYSA-N 1 0 186.258 1.433 40 30 ADEBRO 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C[N+](=O)Cc1cccc([N+](=O)[O-])c1 32704572 166072629 /nfs/dbraw/zinc/07/26/29/166072629.db2.gz QNTRYDCGJWSZEY-RMKNXTFCSA-N 1 0 180.163 1.154 40 30 ADEBRO C[N+](=O)Cc1ccc(C#N)cc1 1590206 166072720 /nfs/dbraw/zinc/07/27/20/166072720.db2.gz FFCBANXLHSMECF-XFFZJAGNSA-N 1 0 160.176 1.117 40 30 ADEBRO C[N+](=O)Cc1ccc(F)cc1 4746296 166072723 /nfs/dbraw/zinc/07/27/23/166072723.db2.gz HRHPMQVDRBIGNU-POHAHGRESA-N 1 0 153.156 1.385 40 30 ADEBRO C/[NH+]=C\c1cccc(OC)c1 2167417 166072818 /nfs/dbraw/zinc/07/28/18/166072818.db2.gz GMYWIOGIHDHYMK-YFHOEESVSA-N 1 0 149.193 1.744 40 30 ADEBRO C[N+](=O)Cc1cccc([N+](=O)[O-])c1 2665330 166072939 /nfs/dbraw/zinc/07/29/39/166072939.db2.gz QNTRYDCGJWSZEY-TWGQIWQCSA-N 1 0 180.163 1.154 40 30 ADEBRO C1=CC[C@@H](/C=[NH+]/n2cnnc2)CC1 4195293 166076488 /nfs/dbraw/zinc/07/64/88/166076488.db2.gz VEWODIDFZJSVFR-TZZQWBKVSA-N 1 0 176.223 1.468 40 30 ADEBRO C1=CC[C@H](/C=[NH+]/n2cnnc2)CC1 4195291 166076831 /nfs/dbraw/zinc/07/68/31/166076831.db2.gz 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/nfs/dbraw/zinc/11/41/59/166114159.db2.gz CPNZOQHJGWRZIV-UHFFFAOYSA-N 1 0 125.215 1.562 40 30 ADEBRO C=C(C)CC1(O)CC[NH+](CC)CC1 335495 166117561 /nfs/dbraw/zinc/11/75/61/166117561.db2.gz OQBCHODYYJHQEC-UHFFFAOYSA-N 1 0 183.295 1.799 40 30 ADEBRO C=C(C)CN1CC[NH+](CC(=C)C)CC1 22027236 166118480 /nfs/dbraw/zinc/11/84/80/166118480.db2.gz HTQKJWDEZACDEV-UHFFFAOYSA-N 1 0 194.322 1.756 40 30 ADEBRO C=C(C)CNC(=O)[C@H]([NH3+])CC(C)C 96523449 166120574 /nfs/dbraw/zinc/12/05/74/166120574.db2.gz YZPCONHCUWWIRT-SECBINFHSA-N 1 0 184.283 1.052 40 30 ADEBRO C=C(C)CNC(=O)[C@@H]([NH3+])CC(C)C 96523448 166121118 /nfs/dbraw/zinc/12/11/18/166121118.db2.gz YZPCONHCUWWIRT-VIFPVBQESA-N 1 0 184.283 1.052 40 30 ADEBRO C=C(C)C[NH2+]Cc1cccnc1 49750765 166122175 /nfs/dbraw/zinc/12/21/75/166122175.db2.gz UIIFOSPYBFVXQP-UHFFFAOYSA-N 1 0 162.236 1.747 40 30 ADEBRO C=C(C)COC1CC2(C[NH2+]C2)C1 96509206 166122412 /nfs/dbraw/zinc/12/24/12/166122412.db2.gz XSIOHSUGCSKVKU-UHFFFAOYSA-N 1 0 167.252 1.331 40 30 ADEBRO C=C(C)C[NH2+]Cc1ccco1 41582016 166122791 /nfs/dbraw/zinc/12/27/91/166122791.db2.gz UVIPHSXPZCOHGF-UHFFFAOYSA-N 1 0 151.209 1.945 40 30 ADEBRO C=C(C)C[NH2+]Cc1ccccn1 41582272 166123466 /nfs/dbraw/zinc/12/34/66/166123466.db2.gz WSIGGBQQJAPYIC-UHFFFAOYSA-N 1 0 162.236 1.747 40 30 ADEBRO C=C(C)C[NH2+]Cc1ccncc1 41582254 166123577 /nfs/dbraw/zinc/12/35/77/166123577.db2.gz XPDQCJVZLVVHAP-UHFFFAOYSA-N 1 0 162.236 1.747 40 30 ADEBRO C=C(C)C[NH2+]C1CCN(C)CC1 49855356 166123724 /nfs/dbraw/zinc/12/37/24/166123724.db2.gz GHRJLJXDRQYMJG-UHFFFAOYSA-N 1 0 168.284 1.246 40 30 ADEBRO C=C(C)C[NH2+]C1CCOCC1 51753304 166123862 /nfs/dbraw/zinc/12/38/62/166123862.db2.gz YUIXUJDNRXHPMU-UHFFFAOYSA-N 1 0 155.241 1.331 40 30 ADEBRO C=C(C)[C@@]1(O)CCCC[C@@H]1[NH3+] 226086410 166128474 /nfs/dbraw/zinc/12/84/74/166128474.db2.gz PBVUUDYTMKYMMH-IUCAKERBSA-N 1 0 155.241 1.195 40 30 ADEBRO C=C(C)[C@H]1CC[C@](C)(O)[C@@H]([NH3+])C1 100237285 166129270 /nfs/dbraw/zinc/12/92/70/166129270.db2.gz YMIYPQKJCIGSLG-GUBZILKMSA-N 1 0 169.268 1.441 40 30 ADEBRO C=C(C)[C@H]1CCCC[NH2+]1 72208002 166129286 /nfs/dbraw/zinc/12/92/86/166129286.db2.gz INROORHAIKENKH-MRVPVSSYSA-N 1 0 125.215 1.705 40 30 ADEBRO C=C(C)[C@H]([NH3+])C(C)C 72207866 166129453 /nfs/dbraw/zinc/12/94/53/166129453.db2.gz KTQNAIJPPUISRT-ZETCQYMHSA-N 1 0 113.204 1.546 40 30 ADEBRO C=C(C)[C@H]1CCC[NH2+]C1 72208050 166129586 /nfs/dbraw/zinc/12/95/86/166129586.db2.gz XNWCKWISJHICBU-QMMMGPOBSA-N 1 0 125.215 1.562 40 30 ADEBRO C=C(C)[C@H]1CCC[NH2+]1 72207956 166130608 /nfs/dbraw/zinc/13/06/08/166130608.db2.gz SIZPICBNRSSAPD-SSDOTTSWSA-N 1 0 111.188 1.315 40 30 ADEBRO C=C(CC)[C@H]1CCC[NH2+]C1 72208062 166133704 /nfs/dbraw/zinc/13/37/04/166133704.db2.gz OJUPAWICLIJIBN-VIFPVBQESA-N 1 0 139.242 1.952 40 30 ADEBRO C=C(CC)[C@@H]1CCC[NH2+]1 72207969 166133871 /nfs/dbraw/zinc/13/38/71/166133871.db2.gz VNWKASJTAMYPIR-QMMMGPOBSA-N 1 0 125.215 1.705 40 30 ADEBRO C=C(CC)[C@@H]1CCC[NH2+]C1 72208061 166134180 /nfs/dbraw/zinc/13/41/80/166134180.db2.gz OJUPAWICLIJIBN-SECBINFHSA-N 1 0 139.242 1.952 40 30 ADEBRO C=C(CC)C1CC[NH2+]CC1 72208108 166134335 /nfs/dbraw/zinc/13/43/35/166134335.db2.gz CGXRYQFQYNMRPY-UHFFFAOYSA-N 1 0 139.242 1.952 40 30 ADEBRO C=C(CC)[C@@H](C)[NH3+] 72207785 166134488 /nfs/dbraw/zinc/13/44/88/166134488.db2.gz DVPIGELGCAUTEZ-ZCFIWIBFSA-N 1 0 99.177 1.300 40 30 ADEBRO C=C(CC)[C@H](C)[NH3+] 72207786 166134521 /nfs/dbraw/zinc/13/45/21/166134521.db2.gz DVPIGELGCAUTEZ-LURJTMIESA-N 1 0 99.177 1.300 40 30 ADEBRO C=C(CC)[C@@H]([NH3+])C(C)C 72207880 166134590 /nfs/dbraw/zinc/13/45/90/166134590.db2.gz KVFGMJCUNLDCGU-QMMMGPOBSA-N 1 0 127.231 1.936 40 30 ADEBRO C=C(CC)[C@H]1CCC[NH2+]1 72207970 166134637 /nfs/dbraw/zinc/13/46/37/166134637.db2.gz VNWKASJTAMYPIR-MRVPVSSYSA-N 1 0 125.215 1.705 40 30 ADEBRO C=C(CC)[C@H]([NH3+])C(C)C 72207879 166134746 /nfs/dbraw/zinc/13/47/46/166134746.db2.gz KVFGMJCUNLDCGU-MRVPVSSYSA-N 1 0 127.231 1.936 40 30 ADEBRO C=C(Cl)C[NH2+]CC 59016001 166136462 /nfs/dbraw/zinc/13/64/62/166136462.db2.gz SSALXPUESUQEGV-UHFFFAOYSA-N 1 0 119.595 1.348 40 30 ADEBRO C=C(Cl)CSC(N)=[NH2+] 5606573 166137114 /nfs/dbraw/zinc/13/71/14/166137114.db2.gz UKZOMJKWKPLZLL-UHFFFAOYSA-N 1 0 150.634 1.366 40 30 ADEBRO C=C(Cl)COC1CC2(C[NH2+]C2)C1 96509167 166137958 /nfs/dbraw/zinc/13/79/58/166137958.db2.gz FEYQSUCKHXUSMR-UHFFFAOYSA-N 1 0 187.670 1.508 40 30 ADEBRO C=C(F)CSC1=[NH+]CCN1 1684060 166140218 /nfs/dbraw/zinc/14/02/18/166140218.db2.gz ICOUBYHPYXYOBI-UHFFFAOYSA-N 1 0 160.217 1.162 40 30 ADEBRO C=C/C(NC(C)C)=[NH+]\C(C)C 1572262 166140355 /nfs/dbraw/zinc/14/03/55/166140355.db2.gz VJDOMVRXDAWSFE-UHFFFAOYSA-N 1 0 154.257 1.977 40 30 ADEBRO C=C1CC[N@@H+]2CCC[C@H]12 1575704 166146326 /nfs/dbraw/zinc/14/63/26/166146326.db2.gz SVJAUSAOZOLUJQ-MRVPVSSYSA-N 1 0 123.199 1.411 40 30 ADEBRO C=C1CC[N+]2(C)CCC[C@H]12 1752842 166146493 /nfs/dbraw/zinc/14/64/93/166146493.db2.gz QVKQRPMAQKAUOX-YHMJZVADSA-N 1 0 138.234 1.555 40 30 ADEBRO C=C1C[NH+]2CCC1CC2 5157421 166146695 /nfs/dbraw/zinc/14/66/95/166146695.db2.gz 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C=C[C@H](C)C[NH2+]C 53301974 166218107 /nfs/dbraw/zinc/21/81/07/166218107.db2.gz LZSVHJVHJDQSQF-LURJTMIESA-N 1 0 99.177 1.028 40 30 in-vitro ADEBRO C=C[C@H](O)C[N+]1(C)CCCCC1 1672636 166219898 /nfs/dbraw/zinc/21/98/98/166219898.db2.gz FZTSMRMIADYBDR-JTQLQIEISA-N 1 0 170.276 1.164 40 30 ADEBRO C=C[C@H]([NH3+])C(C)C 38250863 166219969 /nfs/dbraw/zinc/21/99/69/166219969.db2.gz QOKTTWTYXHGNCZ-LURJTMIESA-N 1 0 99.177 1.156 40 30 ADEBRO C=C[C@H](O)C[NH2+]Cc1ccccc1 26897771 166220005 /nfs/dbraw/zinc/22/00/05/166220005.db2.gz XMXIYNWVRYFIEE-NSHDSACASA-N 1 0 177.247 1.323 40 30 ADEBRO C=C[C@H]([NH3+])Cc1ccccc1 44138922 166220124 /nfs/dbraw/zinc/22/01/24/166220124.db2.gz VMJWVSPIJCGVHQ-JTQLQIEISA-N 1 0 147.221 1.742 40 30 ADEBRO C=C[C@H]1C[NH2+]CC[C@@H]1CC(=O)OCC 1598851 166220970 /nfs/dbraw/zinc/22/09/70/166220970.db2.gz QPGDCJOLZVWGMX-VHSXEESVSA-N 1 0 197.278 1.351 40 30 ADEBRO C=C[C@H]1C[NH2+]CC[C@H]1CC(=O)OCC 1598852 166221191 /nfs/dbraw/zinc/22/11/91/166221191.db2.gz QPGDCJOLZVWGMX-UWVGGRQHSA-N 1 0 197.278 1.351 40 30 ADEBRO C=C[C@]1(C)OCO/C1=C\C[N+](C)(C)C 1063624 166221762 /nfs/dbraw/zinc/22/17/62/166221762.db2.gz JJKHRLUDWVUZHD-BRNRAETOSA-N 1 0 198.286 1.526 40 30 ADEBRO C=C[C@](C)(O)C[NH2+]Cc1ccccc1 26897908 166222040 /nfs/dbraw/zinc/22/20/40/166222040.db2.gz RSULUGSUEKOWOT-LBPRGKRZSA-N 1 0 191.274 1.713 40 30 ADEBRO C=[NH+]C1C=CCC=C1 1764765 166226065 /nfs/dbraw/zinc/22/60/65/166226065.db2.gz MLYZCDQGUKMGIS-UHFFFAOYSA-N 1 0 107.156 1.572 40 30 ADEBRO C=[NH+]C(C)(C)C 2563359 166226264 /nfs/dbraw/zinc/22/62/64/166226264.db2.gz RSUCYDXEFFBUSN-UHFFFAOYSA-N 1 0 85.150 1.486 40 30 in-vitro ADEBRO CC(=O)C1=CCC[C@H]2CC[C@@H]1[NH2+]2 4098884 166237196 /nfs/dbraw/zinc/23/71/96/166237196.db2.gz SGNXVBOIDPPRJJ-WPRPVWTQSA-N 1 0 165.236 1.416 40 30 in-vitro ADEBRO CC(=O)ONC(=[NH2+])Cc1ccccc1 226102543 166287557 /nfs/dbraw/zinc/28/75/57/166287557.db2.gz YIWPZURAJXJRJY-UHFFFAOYSA-N 1 0 192.218 1.064 40 30 ADEBRO CC(C)(C#N)c1cc(N)cc[nH+]1 261507939 166341435 /nfs/dbraw/zinc/34/14/35/166341435.db2.gz OAJWZRKXQJKDNX-UHFFFAOYSA-N 1 0 161.208 1.465 40 30 ADEBRO CC(C)(C)[NH2+]CCS 4775709 166365355 /nfs/dbraw/zinc/36/53/55/166365355.db2.gz MPIVGAOEKIJYJF-UHFFFAOYSA-N 1 0 133.260 1.304 40 30 ADEBRO CC(C)(C=O)[NH+]1CCCCCC1 36138774 166391393 /nfs/dbraw/zinc/39/13/93/166391393.db2.gz AMKWQKNBGCEUBN-UHFFFAOYSA-N 1 0 169.268 1.840 40 30 ADEBRO CC(C)(C=O)C[NH2+]C(C)(C)C 1678507 166392673 /nfs/dbraw/zinc/39/26/73/166392673.db2.gz STIBYVGUKCQRAX-UHFFFAOYSA-N 1 0 157.257 1.600 40 30 ADEBRO CC(C)CCNC1=[NH+]CCC1 3394411 166436897 /nfs/dbraw/zinc/43/68/97/166436897.db2.gz RWGIPTNYLBRIKU-UHFFFAOYSA-N 1 0 154.257 1.814 40 30 ADEBRO CC(C)C[N@@H+]1CC[C@@H]2O[C@@H]2C1 95097771 166462579 /nfs/dbraw/zinc/46/25/79/166462579.db2.gz CEXPERKAJSKMIM-DTWKUNHWSA-N 1 0 155.241 1.116 40 30 ADEBRO CC(C)[N@@H+]1CC[C@@H](S)C1 45651021 166523544 /nfs/dbraw/zinc/52/35/44/166523544.db2.gz LROGUONYBVICLF-SSDOTTSWSA-N 1 0 145.271 1.399 40 30 ADEBRO CC/[NH+]=C/C(C)C 1995179 166660204 /nfs/dbraw/zinc/66/02/04/166660204.db2.gz BBFMJBUMAHUJAH-FNORWQNLSA-N 1 0 99.177 1.733 40 30 ADEBRO CCNC(=[NH2+])SCC 16911655 166660388 /nfs/dbraw/zinc/66/03/88/166660388.db2.gz GOWCNSRSUAGWJF-UHFFFAOYSA-N 1 0 132.232 1.074 40 30 ADEBRO CCC(=O)C[n+]1c(C)cc(C)cc1C 1685109 166757706 /nfs/dbraw/zinc/75/77/06/166757706.db2.gz AIHFOBKELYVVIF-UHFFFAOYSA-N 1 0 192.282 1.878 40 30 ADEBRO CCCCCCCN=NC(N)=[NH2+] 104046059 166848225 /nfs/dbraw/zinc/84/82/25/166848225.db2.gz KVMDUNHYVKHFFX-XFFZJAGNSA-N 1 0 170.260 1.426 40 30 ADEBRO CCCCCCC[NH2+]CCO 100579626 166850213 /nfs/dbraw/zinc/85/02/13/166850213.db2.gz YNDLAUMXTUJLLY-UHFFFAOYSA-N 1 0 159.273 1.539 40 30 ADEBRO CCC[C@@](C)(C=O)C[NH+](C)C 51176208 167054909 /nfs/dbraw/zinc/05/49/09/167054909.db2.gz LKEJGURNOVYCRF-SECBINFHSA-N 1 0 157.257 1.553 40 30 ADEBRO CCC[C@](C)(C=O)C[NH+](C)C 51176206 167092689 /nfs/dbraw/zinc/09/26/89/167092689.db2.gz LKEJGURNOVYCRF-VIFPVBQESA-N 1 0 157.257 1.553 40 30 ADEBRO CCC[n+]1cccc(C#N)c1 1723779 167096684 /nfs/dbraw/zinc/09/66/84/167096684.db2.gz IEXLXUWMLFLGCD-UHFFFAOYSA-N 1 0 147.201 1.256 40 30 ADEBRO CCC[N+](C)(C)CCC#N 1720076 167096868 /nfs/dbraw/zinc/09/68/68/167096868.db2.gz AQGQHHXKSWLURK-UHFFFAOYSA-N 1 0 141.238 1.386 40 30 ADEBRO CC[NH+](CC)C/C(C)=C/C(C)=O 5672130 167163705 /nfs/dbraw/zinc/16/37/05/167163705.db2.gz YQDZQUZJPZBZNJ-VQHVLOKHSA-N 1 0 169.268 1.864 40 30 ADEBRO CC[NH+](CC)C(C)(C)C=O 36138775 167163756 /nfs/dbraw/zinc/16/37/56/167163756.db2.gz KBDNYPYQLYSNHO-UHFFFAOYSA-N 1 0 143.230 1.306 40 30 ADEBRO CC[NH+](CC)CCC/C(C)=N/O 104320679 167167633 /nfs/dbraw/zinc/16/76/33/167167633.db2.gz LQGSUJCPMGYROC-MDZDMXLPSA-N 1 0 172.272 1.959 40 30 ADEBRO CC[N@@H+](Cc1ccccc1)C[C@@H]1CO1 20486405 167192869 /nfs/dbraw/zinc/19/28/69/167192869.db2.gz MAAOLBTXWUVDPE-GFCCVEGCSA-N 1 0 191.274 1.907 40 30 ADEBRO CC[N@@H+](Cc1ccccc1)C[C@H]1CO1 20486408 167193077 /nfs/dbraw/zinc/19/30/77/167193077.db2.gz MAAOLBTXWUVDPE-LBPRGKRZSA-N 1 0 191.274 1.907 40 30 ADEBRO CCNC(=[NH+]CC)N(CC)CC 1675095 167231825 /nfs/dbraw/zinc/23/18/25/167231825.db2.gz XUYQPZCEPGFBKF-UHFFFAOYSA-N 1 0 171.288 1.314 40 30 ADEBRO CCOC(=O)[C@@H]1CC2CC[N+]1(C)CC2 3128910 167351122 /nfs/dbraw/zinc/35/11/22/167351122.db2.gz ZIXRUPLNOISMNB-YZRBJQDESA-N 1 0 198.286 1.178 40 30 ADEBRO CCOC(=O)[C@H]1CC2CC[N+]1(C)CC2 2559142 167360866 /nfs/dbraw/zinc/36/08/66/167360866.db2.gz ZIXRUPLNOISMNB-SQLBVSGCSA-N 1 0 198.286 1.178 40 30 ADEBRO CN(C)/C(=[NH+]\c1ccccc1)N(C)N 12433124 167816439 /nfs/dbraw/zinc/81/64/39/167816439.db2.gz RWUOYHJYGOVUNX-ZRDIBKRKSA-N 1 0 192.266 1.041 40 30 ADEBRO CN(C)/C(=[NH+]/c1ccccc1)N(C)N 104128798 167817698 /nfs/dbraw/zinc/81/76/98/167817698.db2.gz RWUOYHJYGOVUNX-BENRWUELSA-N 1 0 192.266 1.041 40 30 ADEBRO CN(C)/C=[NH+]\CCc1ccccc1 104076046 167819199 /nfs/dbraw/zinc/81/91/99/167819199.db2.gz KPDUVWBTRFPCGC-BENRWUELSA-N 1 0 176.263 1.819 40 30 ADEBRO C[NH+](C)C1CCC(C=O)CC1 2022084 167829729 /nfs/dbraw/zinc/82/97/29/167829729.db2.gz OPWBMSWNRUZUGO-UHFFFAOYSA-N 1 0 155.241 1.306 40 30 ADEBRO C[NH+](C)C[C@H]1CCCC/C1=N/O 102933797 167844066 /nfs/dbraw/zinc/84/40/66/167844066.db2.gz YGWRTJQWKSOLCF-SREPSJJZSA-N 1 0 170.256 1.568 40 30 ADEBRO C[NH2+]CCOc1ccc(C#N)cc1 20361052 167998130 /nfs/dbraw/zinc/99/81/30/167998130.db2.gz QOAIHYNHZDYCBD-UHFFFAOYSA-N 1 0 176.219 1.156 40 30 ADEBRO C[NH2+]Cc1ccccc1C#N 19400431 168021285 /nfs/dbraw/zinc/02/12/85/168021285.db2.gz PUBJPAYRYCHLHO-UHFFFAOYSA-N 1 0 146.193 1.278 40 30 ADEBRO C[NH2+][C@@H]1CCCC[C@H]1C#N 54822649 168040901 /nfs/dbraw/zinc/04/09/01/168040901.db2.gz FVBPVOYBQFHELJ-JGVFFNPUSA-N 1 0 138.214 1.288 40 30 ADEBRO C[NH2+][C@@H]1CCCC[C@@H]1C#N 54822647 168042126 /nfs/dbraw/zinc/04/21/26/168042126.db2.gz FVBPVOYBQFHELJ-HTQZYQBOSA-N 1 0 138.214 1.288 40 30 ADEBRO C[NH2+][C@H]1CCCC[C@@H]1C#N 54822648 168055661 /nfs/dbraw/zinc/05/56/61/168055661.db2.gz FVBPVOYBQFHELJ-SFYZADRCSA-N 1 0 138.214 1.288 40 30 ADEBRO C[NH2+][C@H]1CCCC[C@H]1C#N 54822650 168057570 /nfs/dbraw/zinc/05/75/70/168057570.db2.gz FVBPVOYBQFHELJ-YUMQZZPRSA-N 1 0 138.214 1.288 40 30 ADEBRO COCCNC(=[NH2+])Cc1ccccc1 62995049 168150358 /nfs/dbraw/zinc/15/03/58/168150358.db2.gz RTVUULMGQJAQBY-UHFFFAOYSA-N 1 0 192.262 1.233 40 30 ADEBRO COc1ccc(C#N)cc1C[NH+](C)C 75086612 168243989 /nfs/dbraw/zinc/24/39/89/168243989.db2.gz OPJKKCHFHJNUNB-UHFFFAOYSA-N 1 0 190.246 1.628 40 30 ADEBRO COc1ccc(/C=N/C(N)=[NH2+])cc1 100986881 168244142 /nfs/dbraw/zinc/24/41/42/168244142.db2.gz KVAGSLNDOVRPPQ-WUXMJOGZSA-N 1 0 177.207 1.008 40 30 ADEBRO COc1ccc(/[NH+]=C\N(C)C)cc1 104077198 168244346 /nfs/dbraw/zinc/24/43/46/168244346.db2.gz KEHWKNJZSFYKEM-FLIBITNWSA-N 1 0 178.235 1.917 40 30 ADEBRO COc1ccc(C#N)cc1C[NH3+] 82632532 168244638 /nfs/dbraw/zinc/24/46/38/168244638.db2.gz ZVKPQWHFVVDZFV-UHFFFAOYSA-N 1 0 162.192 1.026 40 30 ADEBRO COc1ccc2c(c1)c(C#N)cc[n+]2C 1727959 168264975 /nfs/dbraw/zinc/26/49/75/168264975.db2.gz BEOKPCZXSVHQAV-UHFFFAOYSA-N 1 0 199.233 1.545 40 30 ADEBRO COc1cccc(C#CC[NH3+])c1 37470967 168268256 /nfs/dbraw/zinc/26/82/56/168268256.db2.gz GTLSSKMVLWLQTG-UHFFFAOYSA-N 1 0 161.204 1.005 40 30 ADEBRO CSC(c1ccccc1)[N+](C)=O 104294585 168296901 /nfs/dbraw/zinc/29/69/01/168296901.db2.gz GWZKIUIANMYICW-UHFFFAOYSA-N 1 0 181.260 1.936 40 30 ADEBRO CSc1ccc(NC(N)=[NH2+])cc1 6467637 168310751 /nfs/dbraw/zinc/31/07/51/168310751.db2.gz PXPJBRRHUBMGLQ-UHFFFAOYSA-N 1 0 181.264 1.313 40 30 ADEBRO CSc1ncc([NH+]=CN(C)C)cn1 255987138 168316908 /nfs/dbraw/zinc/31/69/08/168316908.db2.gz MDKISTZNRFJSFI-UHFFFAOYSA-N 1 0 196.279 1.420 40 30 ADEBRO C[C@@H](NC=O)c1cc[n+](C)cc1 15781536 168317517 /nfs/dbraw/zinc/31/75/17/168317517.db2.gz CWSQIQGRZIBAKO-MRVPVSSYSA-O 1 0 165.216 1.158 40 30 ADEBRO C[C@@H]([NH3+])c1ccccc1C#N 83592901 168372142 /nfs/dbraw/zinc/37/21/42/168372142.db2.gz LGMNBLFPWQROHD-SSDOTTSWSA-N 1 0 146.193 1.578 40 30 ADEBRO C[C@@H](O)C#CC[NH+]1[C@H](C)CCC[C@H]1C 4006650 168386865 /nfs/dbraw/zinc/38/68/65/168386865.db2.gz OJLCSTOZJSMUKT-IJLUTSLNSA-N 1 0 195.306 1.634 40 30 ADEBRO C[C@@H]1CCC[C@@H](C)[NH+]1C[C@@H]1CO1 22165062 168424306 /nfs/dbraw/zinc/42/43/06/168424306.db2.gz VQLPBHCJVHJGCQ-OPRDCNLKSA-N 1 0 169.268 1.648 40 30 ADEBRO C[C@H]1CCC[C@H](C)[NH+]1CC#C[C@@H](C)O 1234577 168611898 /nfs/dbraw/zinc/61/18/98/168611898.db2.gz OJLCSTOZJSMUKT-SDDRHHMPSA-N 1 0 195.306 1.634 40 30 ADEBRO C[N+](C)(C)C[C@H]1CCC/C1=N/O 102967614 168691841 /nfs/dbraw/zinc/69/18/41/168691841.db2.gz NHKZUTVLCJZIBU-SREPSJJZSA-O 1 0 171.264 1.323 40 30 ADEBRO C[N+](C)(C)/N=C/c1ccc(O)c(O)c1 1636902 168691864 /nfs/dbraw/zinc/69/18/64/168691864.db2.gz DDIPCSIALILULA-UHFFFAOYSA-O 1 0 195.242 1.138 40 30 in-vitro ADEBRO C[N+](C)(C)/N=C1/C[C@H]2CC[C@@H]1C2 17420490 168691999 /nfs/dbraw/zinc/69/19/99/168691999.db2.gz HYAHWGQEAMBBNM-KECLLJLKSA-N 1 0 167.276 1.869 40 30 ADEBRO Cc1cc(Cl)ccc1NC(N)=[NH2+] 6484579 168759796 /nfs/dbraw/zinc/75/97/96/168759796.db2.gz VIAIGXMIYQFRPA-UHFFFAOYSA-N 1 0 183.642 1.553 40 30 ADEBRO Cc1ccc[n+](CC(=O)C2CC2)c1 257197999 168859944 /nfs/dbraw/zinc/85/99/44/168859944.db2.gz PRFSAKFQEXIRCC-UHFFFAOYSA-N 1 0 176.239 1.262 40 30 ADEBRO N#CC1C[C@@H]2CC[C@H](C1)[NH2+]2 34550411 169092328 /nfs/dbraw/zinc/09/23/28/169092328.db2.gz BXDHBYQLGINUKZ-IEESLHIDSA-N 1 0 136.198 1.041 40 30 ADEBRO N#CC1CC2(CC[NH2+]CC2)C1 59979958 169093133 /nfs/dbraw/zinc/09/31/33/169093133.db2.gz OUXRPSUPWKNBLL-UHFFFAOYSA-N 1 0 150.225 1.290 40 30 ADEBRO N#CC[n+]1ccc2ccccc2c1 337469 169102678 /nfs/dbraw/zinc/10/26/78/169102678.db2.gz JPGZEXRXSMRJMT-UHFFFAOYSA-N 1 0 169.207 1.651 40 30 ADEBRO N#CC[C@H]1C[NH+]2CCC1CC2 45221775 169102927 /nfs/dbraw/zinc/10/29/27/169102927.db2.gz CWWJZNKYUYUNNW-VIFPVBQESA-N 1 0 150.225 1.242 40 30 ADEBRO N#C[C@@H]1CCCC[C@@H]1[NH3+] 52899547 169108033 /nfs/dbraw/zinc/10/80/33/169108033.db2.gz RVGOKHBYNZPVGI-BQBZGAKWSA-N 1 0 124.187 1.027 40 30 ADEBRO N#C[C@@H]1CCCC[C@H]1[NH3+] 52899549 169108973 /nfs/dbraw/zinc/10/89/73/169108973.db2.gz RVGOKHBYNZPVGI-NKWVEPMBSA-N 1 0 124.187 1.027 40 30 ADEBRO N#C[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1CCC[NH3+] 5062811 169109793 /nfs/dbraw/zinc/10/97/93/169109793.db2.gz XTVTXBQGIUPBKR-VPOLOUISSA-N 1 0 178.279 1.911 40 30 ADEBRO N#C[C@H]1CC(c2ccc(N)cc2)=[NH+]O1 217838769 169111243 /nfs/dbraw/zinc/11/12/43/169111243.db2.gz VPJALPTVDNEVAZ-SECBINFHSA-N 1 0 187.202 1.285 40 30 ADEBRO N#C[C@H]1CCCC[C@@H]1[NH3+] 52899551 169111595 /nfs/dbraw/zinc/11/15/95/169111595.db2.gz RVGOKHBYNZPVGI-RQJHMYQMSA-N 1 0 124.187 1.027 40 30 ADEBRO N#C[C@H]1CCCC[C@H]1[NH3+] 52899553 169112191 /nfs/dbraw/zinc/11/21/91/169112191.db2.gz RVGOKHBYNZPVGI-RNFRBKRXSA-N 1 0 124.187 1.027 40 30 ADEBRO N#C[C@H]1CC(c2ccccc2N)=[NH+]O1 169487304 169112361 /nfs/dbraw/zinc/11/23/61/169112361.db2.gz AKABZNOZWAVISN-SSDOTTSWSA-N 1 0 187.202 1.285 40 30 ADEBRO N#C[C@H]1CC(c2cccc(N)c2)=[NH+]O1 165880883 169112632 /nfs/dbraw/zinc/11/26/32/169112632.db2.gz DRKDBWDZHKRLKS-SECBINFHSA-N 1 0 187.202 1.285 40 30 ADEBRO N#C[C@H]1[C@@H](CCC[NH3+])[C@H]2CC[C@@H]1C2 5062812 169113864 /nfs/dbraw/zinc/11/38/64/169113864.db2.gz XTVTXBQGIUPBKR-ZRUFSTJUSA-N 1 0 178.279 1.911 40 30 ADEBRO N#Cc1c(C[NH3+])ccnc1Cl 95097562 169114362 /nfs/dbraw/zinc/11/43/62/169114362.db2.gz UXFZCWRTWICBNK-UHFFFAOYSA-N 1 0 167.599 1.065 40 30 ADEBRO N#Cc1cc(C=O)cn1-c1cc[nH+]cc1 225299448 169114910 /nfs/dbraw/zinc/11/49/10/169114910.db2.gz GPTVUPRMOSVUDU-UHFFFAOYSA-N 1 0 197.197 1.556 40 30 ADEBRO N#Cc1cc(F)cc(C[NH3+])c1 83339534 169116450 /nfs/dbraw/zinc/11/64/50/169116450.db2.gz VEJMNZSNQUQTBE-UHFFFAOYSA-N 1 0 150.156 1.156 40 30 ADEBRO N#Cc1cc[n+](Cc2ccccc2)cc1 1719852 169119011 /nfs/dbraw/zinc/11/90/11/169119011.db2.gz CIKKDFPJPHYACU-UHFFFAOYSA-N 1 0 195.245 1.894 40 30 ADEBRO N#Cc1ccc(C(=O)C[N+]#N)cc1 5411848 169119719 /nfs/dbraw/zinc/11/97/19/169119719.db2.gz LUIVXQYOOKMKKF-UHFFFAOYSA-N 1 0 171.159 1.042 40 30 ADEBRO N#Cc1ccc(NC2=[NH+]CCC2)cc1 2638054 169120461 /nfs/dbraw/zinc/12/04/61/169120461.db2.gz ABLZCYHDUXETSM-UHFFFAOYSA-N 1 0 185.230 1.972 40 30 ADEBRO N#Cc1ccc(C[NH3+])nc1Cl 95097561 169121319 /nfs/dbraw/zinc/12/13/19/169121319.db2.gz HNBIHYWWASEANI-UHFFFAOYSA-N 1 0 167.599 1.065 40 30 ADEBRO N#Cc1ccc2c(CC[NH3+])c[nH]c2c1 82878032 169123211 /nfs/dbraw/zinc/12/32/11/169123211.db2.gz UZXBHUHYYSAFKG-UHFFFAOYSA-N 1 0 185.230 1.541 40 30 ADEBRO N#Cc1cccc([C@@H]2CC[NH2+]C2)c1 44135388 169124068 /nfs/dbraw/zinc/12/40/68/169124068.db2.gz FIFIRDVVBJXPNB-LLVKDONJSA-N 1 0 172.231 1.635 40 30 ADEBRO N#Cc1cccc(O[C@@H]2CC[NH2+]C2)c1 38580803 169124149 /nfs/dbraw/zinc/12/41/49/169124149.db2.gz JWCGRKHEDOIBFF-LLVKDONJSA-N 1 0 188.230 1.299 40 30 ADEBRO N#Cc1cccc(C2C[NH2+]C2)c1 44135312 169124369 /nfs/dbraw/zinc/12/43/69/169124369.db2.gz GHNBGJYQSWVWOP-UHFFFAOYSA-N 1 0 158.204 1.245 40 30 ADEBRO N#Cc1cccc(O[C@H]2CC[NH2+]C2)c1 38580804 169124430 /nfs/dbraw/zinc/12/44/30/169124430.db2.gz JWCGRKHEDOIBFF-NSHDSACASA-N 1 0 188.230 1.299 40 30 ADEBRO N#Cc1cccc([C@H]2CC[NH2+]C2)c1 44135389 169124907 /nfs/dbraw/zinc/12/49/07/169124907.db2.gz FIFIRDVVBJXPNB-NSHDSACASA-N 1 0 172.231 1.635 40 30 ADEBRO N#Cc1cccc(C[NH2+]C2CC2)c1 19258541 169125020 /nfs/dbraw/zinc/12/50/20/169125020.db2.gz ISTXYDQXZRJJTC-UHFFFAOYSA-N 1 0 172.231 1.810 40 30 ADEBRO N#Cc1cccc[n+]1Cc1ccccc1 1664120 169125290 /nfs/dbraw/zinc/12/52/90/169125290.db2.gz OBSKXJSZGYXFFB-UHFFFAOYSA-N 1 0 195.245 1.894 40 30 ADEBRO N#Cc1cccc2c1OCC[C@H]2[NH3+] 16082981 169125312 /nfs/dbraw/zinc/12/53/12/169125312.db2.gz JWNDDVGDICTHTE-SECBINFHSA-N 1 0 174.203 1.341 40 30 ADEBRO N#Cc1cccc2c1OCC[C@@H]2[NH3+] 16082982 169126094 /nfs/dbraw/zinc/12/60/94/169126094.db2.gz JWNDDVGDICTHTE-VIFPVBQESA-N 1 0 174.203 1.341 40 30 ADEBRO [NH2+]=C(CS)NCc1ccccc1 5007993 169136225 /nfs/dbraw/zinc/13/62/25/169136225.db2.gz UCBPAOJYCUKKPN-UHFFFAOYSA-N 1 0 180.276 1.683 40 30 ADEBRO NC(=[NH2+])/N=C/c1cccs1 16430445 169136516 /nfs/dbraw/zinc/13/65/16/169136516.db2.gz RRAAGFWSEOWUQW-RUDMXATFSA-N 1 0 153.210 1.060 40 30 ADEBRO [NH2+]=C(CS)NC1CCCCC1 5007992 169136735 /nfs/dbraw/zinc/13/67/35/169136735.db2.gz UDMDKPGFWRRBIN-UHFFFAOYSA-N 1 0 172.297 1.816 40 30 ADEBRO NC(=[NH2+])/N=C/c1ccc(Cl)cc1 16400313 169136975 /nfs/dbraw/zinc/13/69/75/169136975.db2.gz CJIZPQZQHUZICH-LFYBBSHMSA-N 1 0 181.626 1.652 40 30 ADEBRO NC(=[NH2+])N=NC=CCc1ccccc1 31658789 169137477 /nfs/dbraw/zinc/13/74/77/169137477.db2.gz ZIXIIJQSFSAZOL-XOHVCTMJSA-N 1 0 188.234 1.169 40 30 ADEBRO NC(=[NH2+])NN=Cc1ccccc1Cl 31647611 169137541 /nfs/dbraw/zinc/13/75/41/169137541.db2.gz PDWJALXSRRSUHR-XGICHPGQSA-N 1 0 196.641 1.157 40 30 ADEBRO NC(=[NH2+])NN=Cc1cccc(Cl)c1 1694514 169137735 /nfs/dbraw/zinc/13/77/35/169137735.db2.gz RUPSGZASNOZBHU-LFYBBSHMSA-N 1 0 196.641 1.157 40 30 ADEBRO NC1=CC(=[NH2+])c2ccccc2C1=O 16968614 169142405 /nfs/dbraw/zinc/14/24/05/169142405.db2.gz QDPCYPPJLOKHQK-UHFFFAOYSA-N 1 0 172.187 1.093 40 30 ADEBRO [NH3+]CC#Cc1ccc(Cl)cc1 37653979 169173849 /nfs/dbraw/zinc/17/38/49/169173849.db2.gz RFZDTNABXXXMAJ-UHFFFAOYSA-N 1 0 165.623 1.650 40 30 ADEBRO [NH3+]CC#Cc1ccc(F)c(F)c1 37471030 169174034 /nfs/dbraw/zinc/17/40/34/169174034.db2.gz GGAZJNMQWHINOR-UHFFFAOYSA-N 1 0 167.158 1.275 40 30 ADEBRO [NH3+]CC#Cc1cccc(Cl)c1 44568222 169174070 /nfs/dbraw/zinc/17/40/70/169174070.db2.gz HZDOKEJPUUXXFL-UHFFFAOYSA-N 1 0 165.623 1.650 40 30 ADEBRO [NH3+]CCCCCS 104569318 169181365 /nfs/dbraw/zinc/18/13/65/169181365.db2.gz DXEUCMHRAHWVEF-UHFFFAOYSA-N 1 0 119.233 1.045 40 30 in-vitro ADEBRO O/N=C1/CCC[C@H]1[NH+]1CCCC1 100964910 169313610 /nfs/dbraw/zinc/31/36/10/169313610.db2.gz UBZPZSFIGLWBCV-URLRMUCDSA-N 1 0 168.240 1.465 40 30 ADEBRO O/N=C1/CCC[C@@H]1[NH+]1CCCC1 100964912 169314314 /nfs/dbraw/zinc/31/43/14/169314314.db2.gz UBZPZSFIGLWBCV-CUQRQBARSA-N 1 0 168.240 1.465 40 30 ADEBRO O/N=C1\[C@H]2CC[C@H](C2)[C@@H]1[NH+]1CCCC1 5630995 169314802 /nfs/dbraw/zinc/31/48/02/169314802.db2.gz HDYMDFCVKQOLKD-DHARIXBFSA-N 1 0 194.278 1.711 40 30 ADEBRO O/N=C1\[C@H]2CC[C@H](C2)[C@H]1[NH+]1CCCC1 5630994 169314951 /nfs/dbraw/zinc/31/49/51/169314951.db2.gz HDYMDFCVKQOLKD-WQCSVZFESA-N 1 0 194.278 1.711 40 30 ADEBRO O/N=C1\CCC[C@@H]1[NH+]1CCCCC1 5375805 169315074 /nfs/dbraw/zinc/31/50/74/169315074.db2.gz WLNHPTJVEZBQTQ-SPQRFVMMSA-N 1 0 182.267 1.855 40 30 ADEBRO O/N=C1\CCC[C@H]1[NH+]1CCCCC1 5375760 169315395 /nfs/dbraw/zinc/31/53/95/169315395.db2.gz WLNHPTJVEZBQTQ-OYVNLZQHSA-N 1 0 182.267 1.855 40 30 ADEBRO O=C(C[n+]1ccccn1)c1ccccc1 2029212 169322491 /nfs/dbraw/zinc/32/24/91/169322491.db2.gz ZYVQTKBBWVJLQR-UHFFFAOYSA-N 1 0 199.233 1.252 40 30 ADEBRO O=C1CCC[C@H]1[n+]1ccccc1 1666375 169372561 /nfs/dbraw/zinc/37/25/61/169372561.db2.gz VHTWVANPMZDSRR-SECBINFHSA-N 1 0 162.212 1.268 40 30 ADEBRO O=C1CCC[C@@H]1[n+]1ccccc1 4777663 169372853 /nfs/dbraw/zinc/37/28/53/169372853.db2.gz VHTWVANPMZDSRR-VIFPVBQESA-N 1 0 162.212 1.268 40 30 ADEBRO O=CC1(c2ccccc2)CC[NH2+]CC1 1696498 169395857 /nfs/dbraw/zinc/39/58/57/169395857.db2.gz XCENPWBBAXQVCG-UHFFFAOYSA-N 1 0 189.258 1.507 40 30 ADEBRO O=C[C@@H]1CCC[N@@H+]1Cc1ccccc1 100183399 169399935 /nfs/dbraw/zinc/39/99/35/169399935.db2.gz DXBOOBQYMUBPPZ-LBPRGKRZSA-N 1 0 189.258 1.850 40 30 ADEBRO Cc1cc[n+](CC(=O)C2CC2)cc1 139592523 343995256 /nfs/dbraw/zinc/99/52/56/343995256.db2.gz VGRBHNKYCGMLKQ-UHFFFAOYSA-N 1 0 176.239 1.262 40 30 ADEBRO CC(C)N/C=[NH+]/C(C)C 1603697 170998429 /nfs/dbraw/zinc/99/84/29/170998429.db2.gz UBLPVUXFDNIPIV-UHFFFAOYSA-N 1 0 128.219 1.421 40 30 ADEBRO C[N+](C)=C(Cl)Cl 1703149 171001215 /nfs/dbraw/zinc/00/12/15/171001215.db2.gz WILYSFGDCDXQIC-UHFFFAOYSA-N 1 0 126.994 1.092 40 30 ADEBRO C[N+](C)=Cc1c[nH]c2ccccc12 1714061 171001307 /nfs/dbraw/zinc/00/13/07/171001307.db2.gz YUUSWLGWHHUVBY-UHFFFAOYSA-O 1 0 173.239 1.859 40 30 ADEBRO C=C(C[NH+](C)C)c1ccccn1 1717672 171001425 /nfs/dbraw/zinc/00/14/25/171001425.db2.gz DVOLTVZVEKAYOB-UHFFFAOYSA-N 1 0 162.236 1.656 40 30 ADEBRO C[N+]1(C)C[C@@H]2CCCC[C@H]1C2=O 1717425 171001517 /nfs/dbraw/zinc/00/15/17/171001517.db2.gz GWJUMRWPHNKZPC-IUCAKERBSA-N 1 0 168.260 1.204 40 30 ADEBRO CCCC[n+]1ccc(C#N)cc1 1712164 171001619 /nfs/dbraw/zinc/00/16/19/171001619.db2.gz FMVQMZAGAUNETC-UHFFFAOYSA-N 1 0 161.228 1.646 40 30 ADEBRO CC#C[NH+](CC)CC 1707066 171001627 /nfs/dbraw/zinc/00/16/27/171001627.db2.gz RJSCZBRDRBIRHP-UHFFFAOYSA-N 1 0 111.188 1.309 40 30 ADEBRO C[N+]1(C)C[C@H]2CCCC[C@@H]1C2=O 1717426 171001661 /nfs/dbraw/zinc/00/16/61/171001661.db2.gz GWJUMRWPHNKZPC-RKDXNWHRSA-N 1 0 168.260 1.204 40 30 ADEBRO CC(C)N/C(=[NH+]/C(C)C)N1CC1 1727266 171001884 /nfs/dbraw/zinc/00/18/84/171001884.db2.gz CRXHJWXRXFLOOA-UHFFFAOYSA-N 1 0 169.272 1.064 40 30 ADEBRO CCCC[n+]1cccc(C#N)c1 1723776 171002104 /nfs/dbraw/zinc/00/21/04/171002104.db2.gz ZUEBXEMPERSGRG-UHFFFAOYSA-N 1 0 161.228 1.646 40 30 ADEBRO CCCCCCCC[NH2+]CCO 1718964 171002424 /nfs/dbraw/zinc/00/24/24/171002424.db2.gz UVYBWDBLVDZIOX-UHFFFAOYSA-N 1 0 173.300 1.929 40 30 ADEBRO N#CCC[NH2+]CCc1ccccn1 2577767 171007896 /nfs/dbraw/zinc/00/78/96/171007896.db2.gz YKOCKSCGHBSOCO-UHFFFAOYSA-N 1 0 175.235 1.127 40 30 ADEBRO Cc1ccnc(/[NH+]=C/N(C)C)c1 4543149 171012725 /nfs/dbraw/zinc/01/27/25/171012725.db2.gz LVDBNKVJDWPKQZ-YRNVUSSQSA-N 1 0 163.224 1.611 40 30 ADEBRO SCC[NH2+]Cc1ccccc1 4775673 171013807 /nfs/dbraw/zinc/01/38/07/171013807.db2.gz LDJADHZNGVTQJD-UHFFFAOYSA-N 1 0 167.277 1.706 40 30 ADEBRO SCC[NH2+]C1CCCCC1 4775672 171013904 /nfs/dbraw/zinc/01/39/04/171013904.db2.gz HQMCMJWBJSSFFS-UHFFFAOYSA-N 1 0 159.298 1.839 40 30 in-vitro ADEBRO SCCC[NH+]1CCCCC1 4775727 171014050 /nfs/dbraw/zinc/01/40/50/171014050.db2.gz KRTGGWTUBIWIHD-UHFFFAOYSA-N 1 0 159.298 1.792 40 30 ADEBRO N#C[C@@H](SC(N)=[NH2+])c1ccccc1 4995589 171014617 /nfs/dbraw/zinc/01/46/17/171014617.db2.gz METAWXOKRMJAAG-MRVPVSSYSA-N 1 0 191.259 1.878 40 30 ADEBRO CC(C)=CCCC(C)N=NC(N)=[NH2+] 4917713 171014782 /nfs/dbraw/zinc/01/47/82/171014782.db2.gz WQYNMQRHTCVTSP-WQLSENKSSA-N 1 0 182.271 1.592 40 30 ADEBRO C[S+](C)c1ccccc1 5007449 171014986 /nfs/dbraw/zinc/01/49/86/171014986.db2.gz GMEXDATVSHAMEP-UHFFFAOYSA-N 1 0 139.243 1.923 40 30 ADEBRO C[S@+]1C[C@H]2[C@@H]3C[C@H](C#N)[C@@H](C3)[C@@H]2C1 5119121 171015861 /nfs/dbraw/zinc/01/58/61/171015861.db2.gz NACVJZZDIWWBOD-OGEOFHSCSA-N 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/nfs/dbraw/zinc/03/04/75/171030475.db2.gz CJCVXXBBYAULKR-SECBINFHSA-N 1 0 174.203 1.341 40 30 ADEBRO C[N+]1(C)[C@H]2CC[C@@H]1CC(=NO)C2 16952694 171031031 /nfs/dbraw/zinc/03/10/31/171031031.db2.gz VGHFXFBYENIKBO-DTORHVGOSA-O 1 0 169.248 1.218 40 30 ADEBRO CC(C)=CCCC(C)N=NC(N)=[NH2+] 17013554 171031418 /nfs/dbraw/zinc/03/14/18/171031418.db2.gz WQYNMQRHTCVTSP-XYOKQWHBSA-N 1 0 182.271 1.382 40 30 ADEBRO N#Cc1ccccc1C[NH2+]C1CC1 19405485 171034545 /nfs/dbraw/zinc/03/45/45/171034545.db2.gz ITRRZHUQZZXIDI-UHFFFAOYSA-N 1 0 172.231 1.810 40 30 ADEBRO C[NH+]1CCC(S)(S)CC1 31719572 171048941 /nfs/dbraw/zinc/04/89/41/171048941.db2.gz CJIDRCUXDJRXBZ-UHFFFAOYSA-N 1 0 163.311 1.268 40 30 ADEBRO N#Cc1ccc([C@@H]([NH3+])C2CC2)cc1 39952103 171079917 /nfs/dbraw/zinc/07/99/17/171079917.db2.gz JRXWWKGCTHCWJG-LLVKDONJSA-N 1 0 172.231 1.968 40 30 ADEBRO SCCNC1=[NH+]CCCCC1 40163978 171080701 /nfs/dbraw/zinc/08/07/01/171080701.db2.gz JZOGNCSYLCIMDM-UHFFFAOYSA-N 1 0 172.297 1.478 40 30 ADEBRO SCCNC1=[NH+]CCCC1 40163967 171080841 /nfs/dbraw/zinc/08/08/41/171080841.db2.gz MAHFRWCGLIWCFB-UHFFFAOYSA-N 1 0 158.270 1.088 40 30 ADEBRO N#CCCCC[N@H+]1CCC[C@H](O)C1 42222639 171085628 /nfs/dbraw/zinc/08/56/28/171085628.db2.gz FDDIHEYRIUXOSP-JTQLQIEISA-N 1 0 182.267 1.137 40 30 ADEBRO N#CCCCC[N@H+]1CCC[C@H](CO)C1 42222861 171085753 /nfs/dbraw/zinc/08/57/53/171085753.db2.gz MGHGROVEEXTFSL-NSHDSACASA-N 1 0 196.294 1.385 40 30 ADEBRO N#Cc1ccc([C@@H]2CCC[NH2+]2)cc1 44135350 171088967 /nfs/dbraw/zinc/08/89/67/171088967.db2.gz RARTUGVXCLIADN-NSHDSACASA-N 1 0 172.231 1.983 40 30 ADEBRO N#Cc1ccc([C@H]2CCC[NH2+]2)cc1 44135352 171089221 /nfs/dbraw/zinc/08/92/21/171089221.db2.gz RARTUGVXCLIADN-LLVKDONJSA-N 1 0 172.231 1.983 40 30 ADEBRO C=C(C[NH+](C)C)C(=O)c1ccccc1 53281835 171098848 /nfs/dbraw/zinc/09/88/48/171098848.db2.gz AWGQYDRZMTZRRG-UHFFFAOYSA-N 1 0 189.258 1.987 40 30 ADEBRO C[N@@H+]1CCC[C@@H](S)C1 4362906 171105025 /nfs/dbraw/zinc/10/50/25/171105025.db2.gz XSNHICJZIUNEOS-ZCFIWIBFSA-N 1 0 131.244 1.010 40 30 ADEBRO N#CCCCCCCN1CC[NH2+]CC1 71978819 171109282 /nfs/dbraw/zinc/10/92/82/171109282.db2.gz LBTLOYJFACVFTP-UHFFFAOYSA-N 1 0 195.310 1.366 40 30 ADEBRO N#C[C@@H](N)Cc1ccccc1Cl 95096682 171135819 /nfs/dbraw/zinc/13/58/19/171135819.db2.gz WOIRQCQVQPODJP-QMMMGPOBSA-N 1 0 180.638 1.733 40 30 ADEBRO N#C[C@H](N)Cc1ccc(Cl)cc1 95096681 171135841 /nfs/dbraw/zinc/13/58/41/171135841.db2.gz ANTJMHXEYIZLJO-SECBINFHSA-N 1 0 180.638 1.733 40 30 ADEBRO N#C[C@@H](N)Cc1ccc(Cl)cc1 95096680 171136120 /nfs/dbraw/zinc/13/61/20/171136120.db2.gz ANTJMHXEYIZLJO-VIFPVBQESA-N 1 0 180.638 1.733 40 30 ADEBRO N#C[C@H](N)Cc1ccccc1Cl 95096683 171136155 /nfs/dbraw/zinc/13/61/55/171136155.db2.gz WOIRQCQVQPODJP-MRVPVSSYSA-N 1 0 180.638 1.733 40 30 ADEBRO OCC/N=C\c1ccccc1 100369273 171144866 /nfs/dbraw/zinc/14/48/66/171144866.db2.gz ALUFITGOFDIAAA-NTMALXAHSA-N 1 0 149.193 1.098 40 30 ADEBRO C[N+]12CCCC[C@@H]1[C@H](C#N)CCC2 4083937 171161851 /nfs/dbraw/zinc/16/18/51/171161851.db2.gz LPETYMAKMFRORA-VUDPYIQVSA-N 1 0 179.287 1.919 40 30 ADEBRO SCC[NH2+]CCc1ccccc1 4775654 171164458 /nfs/dbraw/zinc/16/44/58/171164458.db2.gz SWQCRWGJYVDLAO-UHFFFAOYSA-N 1 0 181.304 1.749 40 30 ADEBRO N#C[C@@H]1CC(c2cccc(N)c2)=[NH+]O1 165880770 171164649 /nfs/dbraw/zinc/16/46/49/171164649.db2.gz DRKDBWDZHKRLKS-VIFPVBQESA-N 1 0 187.202 1.285 40 30 ADEBRO [NH3+]CC#Cc1ccccc1Cl 38078170 171174308 /nfs/dbraw/zinc/17/43/08/171174308.db2.gz UTQHLGFEAFPKLC-UHFFFAOYSA-N 1 0 165.623 1.650 40 30 ADEBRO C#C[C@@H]([NH3+])c1ccc(F)cc1 39088361 171175434 /nfs/dbraw/zinc/17/54/34/171175434.db2.gz WVPIGYWIRWLMMC-SECBINFHSA-N 1 0 149.168 1.459 40 30 in-vitro ADEBRO N#C[C@@H]1CC(c2ccc(N)cc2)=[NH+]O1 217838704 171182052 /nfs/dbraw/zinc/18/20/52/171182052.db2.gz VPJALPTVDNEVAZ-VIFPVBQESA-N 1 0 187.202 1.285 40 30 ADEBRO C=CCCCCCC[C@@H](O)C[NH3+] 26896036 171182783 /nfs/dbraw/zinc/18/27/83/171182783.db2.gz IMDAYECKULOONR-SNVBAGLBSA-N 1 0 171.284 1.833 40 30 ADEBRO C=CCCCCCC[C@H](O)C[NH3+] 26896032 171183226 /nfs/dbraw/zinc/18/32/26/171183226.db2.gz IMDAYECKULOONR-JTQLQIEISA-N 1 0 171.284 1.833 40 30 ADEBRO C#C[C@@H]([NH3+])c1ccccc1C 38972936 171184672 /nfs/dbraw/zinc/18/46/72/171184672.db2.gz QWFAPDAECGIQHZ-SNVBAGLBSA-N 1 0 145.205 1.628 40 30 ADEBRO C=CCOC(=O)[C@@H]([NH3+])[C@H](C)CC 34326244 171185144 /nfs/dbraw/zinc/18/51/44/171185144.db2.gz UWOMPLIRJRVJDT-SFYZADRCSA-N 1 0 171.240 1.089 40 30 ADEBRO C#C[C@@H]([NH3+])c1cccc(C)c1 39147454 171188689 /nfs/dbraw/zinc/18/86/89/171188689.db2.gz CDZSGZOVUABWAO-SNVBAGLBSA-N 1 0 145.205 1.628 40 30 ADEBRO C#CC[N@H+]1CCC[C@@H](C)C1 41635671 171189538 /nfs/dbraw/zinc/18/95/38/171189538.db2.gz AAYFKDVXDDHACZ-SECBINFHSA-N 1 0 137.226 1.352 40 30 ADEBRO C#CC[N@H+]1CCC[C@H](C)C1 41635673 171189683 /nfs/dbraw/zinc/18/96/83/171189683.db2.gz AAYFKDVXDDHACZ-VIFPVBQESA-N 1 0 137.226 1.352 40 30 ADEBRO C#CC[N@H+]1CCC[C@H](C)[C@H]1C 50566508 171192494 /nfs/dbraw/zinc/19/24/94/171192494.db2.gz SMIJFJGWFVFCFO-VHSXEESVSA-N 1 0 151.253 1.740 40 30 ADEBRO C#CC[N@H+]1CCC[C@@H](C)[C@H]1C 50566507 171192572 /nfs/dbraw/zinc/19/25/72/171192572.db2.gz SMIJFJGWFVFCFO-NXEZZACHSA-N 1 0 151.253 1.740 40 30 ADEBRO [NH3+]CC#Cc1ccccc1F 52887731 171194507 /nfs/dbraw/zinc/19/45/07/171194507.db2.gz BCYHPMGTJYYYNN-UHFFFAOYSA-N 1 0 149.168 1.136 40 30 ADEBRO C=C(C)[C@@H]([NH3+])C(C)C 72207865 171194962 /nfs/dbraw/zinc/19/49/62/171194962.db2.gz KTQNAIJPPUISRT-SSDOTTSWSA-N 1 0 113.204 1.546 40 30 ADEBRO C=C(C)[C@@H]1CCCC[NH2+]1 72208001 171194998 /nfs/dbraw/zinc/19/49/98/171194998.db2.gz INROORHAIKENKH-QMMMGPOBSA-N 1 0 125.215 1.705 40 30 ADEBRO C=C(C)[C@@H]1CCC[NH2+]C1 72208049 171195054 /nfs/dbraw/zinc/19/50/54/171195054.db2.gz XNWCKWISJHICBU-MRVPVSSYSA-N 1 0 125.215 1.562 40 30 ADEBRO C=C(C)[C@@H]1CCC[NH2+]1 72207955 171195171 /nfs/dbraw/zinc/19/51/71/171195171.db2.gz SIZPICBNRSSAPD-ZETCQYMHSA-N 1 0 111.188 1.315 40 30 ADEBRO C=C(Br)[C@@H](C)[NH3+] 90760498 171196898 /nfs/dbraw/zinc/19/68/98/171196898.db2.gz XITUMHPYXJKFSD-SCSAIBSYSA-N 1 0 150.019 1.242 40 30 ADEBRO C=C(Br)[C@H](C)[NH3+] 90760497 171197058 /nfs/dbraw/zinc/19/70/58/171197058.db2.gz XITUMHPYXJKFSD-BYPYZUCNSA-N 1 0 150.019 1.242 40 30 ADEBRO C=CCCC(=O)C1CC[NH2+]CC1 91690272 171197305 /nfs/dbraw/zinc/19/73/05/171197305.db2.gz RRAFAJJWQBHNEF-UHFFFAOYSA-N 1 0 167.252 1.521 40 30 ADEBRO CC#CC1CC[NH2+]CC1 96509829 171199197 /nfs/dbraw/zinc/19/91/97/171199197.db2.gz PASLRLKNAAXZEM-UHFFFAOYSA-N 1 0 123.199 1.009 40 30 ADEBRO CCC#CC#CC(C)(C)[NH3+] 5416780 171205143 /nfs/dbraw/zinc/20/51/43/171205143.db2.gz MVASSQJJDURCCB-UHFFFAOYSA-N 1 0 135.210 1.141 40 30 ADEBRO C=C[C@@]1(C)OCO/C1=C\C[N+](C)(C)C 123415 171206941 /nfs/dbraw/zinc/20/69/41/171206941.db2.gz JJKHRLUDWVUZHD-ZJRUKIMVSA-N 1 0 198.286 1.526 40 30 ADEBRO C[NH+](C)[C@@H](C#CCO)c1ccccc1 1589072 171207285 /nfs/dbraw/zinc/20/72/85/171207285.db2.gz IUYVOHGHLAQFCZ-LBPRGKRZSA-N 1 0 189.258 1.285 40 30 ADEBRO C#C[C@@H](C(C)C)[N@@H+](CCO)CCCC 1710097 171207558 /nfs/dbraw/zinc/20/75/58/171207558.db2.gz UGLIVKQHLHWWFR-LBPRGKRZSA-N 1 0 197.322 1.739 40 30 ADEBRO C=CCCCC[C@H](O)C[NH3+] 26895016 171212030 /nfs/dbraw/zinc/21/20/30/171212030.db2.gz XDPQPQVBIWIHCV-QMMMGPOBSA-N 1 0 143.230 1.052 40 30 ADEBRO C=C[C@@](C)(O)C[NH2+]Cc1ccccc1 26897910 171212042 /nfs/dbraw/zinc/21/20/42/171212042.db2.gz RSULUGSUEKOWOT-GFCCVEGCSA-N 1 0 191.274 1.713 40 30 ADEBRO C#C[C@@H](CCC)[NH+](C)C 31613430 171212077 /nfs/dbraw/zinc/21/20/77/171212077.db2.gz YSWMQXUSKFKEQT-QMMMGPOBSA-N 1 0 125.215 1.350 40 30 ADEBRO C=CCCCC[C@@H](O)C[NH3+] 26895019 171212102 /nfs/dbraw/zinc/21/21/02/171212102.db2.gz XDPQPQVBIWIHCV-MRVPVSSYSA-N 1 0 143.230 1.052 40 30 ADEBRO C=CC#CC[NH+]1CCCC1 26803124 171212104 /nfs/dbraw/zinc/21/21/04/171212104.db2.gz SEUDTYWJAVIJEI-UHFFFAOYSA-N 1 0 135.210 1.272 40 30 ADEBRO C=C(Br)CC[NH3+] 35028020 171212341 /nfs/dbraw/zinc/21/23/41/171212341.db2.gz VYIAHFOPHXLZRE-UHFFFAOYSA-N 1 0 150.019 1.244 40 30 ADEBRO C#C[C@@H]([NH3+])c1ccc(Cl)cc1 34621880 171212835 /nfs/dbraw/zinc/21/28/35/171212835.db2.gz FQBCINVPQPLNQO-SECBINFHSA-N 1 0 165.623 1.973 40 30 in-vitro ADEBRO CCCCC#CC#CC[NH+](C)C 35183109 171212895 /nfs/dbraw/zinc/21/28/95/171212895.db2.gz ODHKAYBTJYYDFZ-UHFFFAOYSA-N 1 0 163.264 1.745 40 30 ADEBRO CC(C)(C)C#CC[NH2+]C(C)(C)CO 22173396 171213045 /nfs/dbraw/zinc/21/30/45/171213045.db2.gz APQXRXJRRJVTSD-UHFFFAOYSA-N 1 0 183.295 1.396 40 30 ADEBRO N#CCCCC[N@H+]1CCC[C@@H](CO)C1 42222863 171217379 /nfs/dbraw/zinc/21/73/79/171217379.db2.gz MGHGROVEEXTFSL-LLVKDONJSA-N 1 0 196.294 1.385 40 30 ADEBRO N#CCCC[N@H+]1CCCC[C@@H]1CO 42222043 171217394 /nfs/dbraw/zinc/21/73/94/171217394.db2.gz JERQYXFJMHLSCV-SNVBAGLBSA-N 1 0 182.267 1.137 40 30 ADEBRO N#CCCCC[N@H+]1CCCC[C@@H]1CO 42222049 171217408 /nfs/dbraw/zinc/21/74/08/171217408.db2.gz YUCSEPWQTGJSAW-LLVKDONJSA-N 1 0 196.294 1.527 40 30 ADEBRO N#CCCCC[N@H+]1CCCC[C@H]1CO 42222048 171217439 /nfs/dbraw/zinc/21/74/39/171217439.db2.gz YUCSEPWQTGJSAW-NSHDSACASA-N 1 0 196.294 1.527 40 30 ADEBRO N#Cc1ccc([C@@H]2CC[NH2+]C2)cc1 44135384 171217443 /nfs/dbraw/zinc/21/74/43/171217443.db2.gz BHNNXQXXZAYRIC-LLVKDONJSA-N 1 0 172.231 1.635 40 30 ADEBRO N#CCCCC[NH+]1CCC(O)CC1 42224816 171217529 /nfs/dbraw/zinc/21/75/29/171217529.db2.gz GDNAKPJXHSSLBQ-UHFFFAOYSA-N 1 0 182.267 1.137 40 30 ADEBRO N#CCCC[N@H+]1CCCC[C@H]1CO 42222042 171217768 /nfs/dbraw/zinc/21/77/68/171217768.db2.gz JERQYXFJMHLSCV-JTQLQIEISA-N 1 0 182.267 1.137 40 30 ADEBRO N#Cc1ccc([C@H]2CC[NH2+]C2)cc1 44135386 171217908 /nfs/dbraw/zinc/21/79/08/171217908.db2.gz BHNNXQXXZAYRIC-NSHDSACASA-N 1 0 172.231 1.635 40 30 ADEBRO N#CCCCC[N@H+]1CCC[C@@H](O)C1 42222640 171218035 /nfs/dbraw/zinc/21/80/35/171218035.db2.gz FDDIHEYRIUXOSP-SNVBAGLBSA-N 1 0 182.267 1.137 40 30 ADEBRO N#CC1(C[NH+]2CCCC2)CC1 49804544 171218260 /nfs/dbraw/zinc/21/82/60/171218260.db2.gz ANNKAVVIRQGMNY-UHFFFAOYSA-N 1 0 150.225 1.386 40 30 ADEBRO N#CC1(C[NH+]2CCCCC2)CC1 49804813 171218290 /nfs/dbraw/zinc/21/82/90/171218290.db2.gz JBCNDOJOOVRXNS-UHFFFAOYSA-N 1 0 164.252 1.776 40 30 ADEBRO N#CCCCC[NH+]1CCC(CO)CC1 49579363 171218527 /nfs/dbraw/zinc/21/85/27/171218527.db2.gz VTUVHYHIWUAONK-UHFFFAOYSA-N 1 0 196.294 1.385 40 30 ADEBRO SCC[NH+]1CCCCC1 5189619 171221579 /nfs/dbraw/zinc/22/15/79/171221579.db2.gz LXNAJQBFIIYIIS-UHFFFAOYSA-N 1 0 145.271 1.402 40 30 ADEBRO C#C[C@@H]([NH3+])c1cccc(Cl)c1 83945087 171222904 /nfs/dbraw/zinc/22/29/04/171222904.db2.gz PLBOUXLLIMQOEY-SECBINFHSA-N 1 0 165.623 1.973 40 30 ADEBRO C#C[C@@H]([NH3+])c1ccc(O)cc1 85399460 171222923 /nfs/dbraw/zinc/22/29/23/171222923.db2.gz MFTZYZJEEWDVFC-SECBINFHSA-N 1 0 147.177 1.025 40 30 ADEBRO C#C[C@@H]([NH3+])c1ccc(N(C)C)cc1 85399479 171223044 /nfs/dbraw/zinc/22/30/44/171223044.db2.gz JXGOSSQMWCWXDR-LLVKDONJSA-N 1 0 174.247 1.386 40 30 ADEBRO C#C[C@@H]([NH3+])c1ccccc1OC 83944722 171223054 /nfs/dbraw/zinc/22/30/54/171223054.db2.gz HGQWEQOOGUKKOG-SECBINFHSA-N 1 0 161.204 1.328 40 30 ADEBRO C#C[C@@H]([NH3+])c1ccc(C)cc1 83945081 171223092 /nfs/dbraw/zinc/22/30/92/171223092.db2.gz GFRNJRWOOFZAAH-SNVBAGLBSA-N 1 0 145.205 1.628 40 30 ADEBRO C#C[C@@H]([NH3+])c1ccc(OC)cc1 83825174 171223198 /nfs/dbraw/zinc/22/31/98/171223198.db2.gz ZZXDLZUTHLWEPE-SNVBAGLBSA-N 1 0 161.204 1.328 40 30 ADEBRO C#C[C@@H]([NH3+])c1cccc([N+](=O)[O-])c1 85399469 171223344 /nfs/dbraw/zinc/22/33/44/171223344.db2.gz IZEGKRABDHJJBI-SECBINFHSA-N 1 0 176.175 1.228 40 30 ADEBRO C#C[C@@H]([NH3+])c1cccc(O)c1 85399464 171223384 /nfs/dbraw/zinc/22/33/84/171223384.db2.gz CWYNKNHDGHWWOX-SECBINFHSA-N 1 0 147.177 1.025 40 30 ADEBRO C#C[C@@H]([NH3+])c1ccccc1O 85399472 171223386 /nfs/dbraw/zinc/22/33/86/171223386.db2.gz BAHQMBYFGCGAFF-MRVPVSSYSA-N 1 0 147.177 1.025 40 30 ADEBRO C#C[C@@H]([NH3+])c1cccs1 83944998 171223391 /nfs/dbraw/zinc/22/33/91/171223391.db2.gz MDSYUPGTLROXAK-ZCFIWIBFSA-N 1 0 137.207 1.381 40 30 ADEBRO C#C[C@@H]([NH3+])c1ccc([N+](=O)[O-])cc1 85399454 171223427 /nfs/dbraw/zinc/22/34/27/171223427.db2.gz LJQFOAYHSZKTPV-SECBINFHSA-N 1 0 176.175 1.228 40 30 ADEBRO C#C[C@@H]([NH3+])c1ccccc1Cl 83946681 171223481 /nfs/dbraw/zinc/22/34/81/171223481.db2.gz APFZCIZITVJMBT-SECBINFHSA-N 1 0 165.623 1.973 40 30 ADEBRO N#CC1(C[NH+]2CCCC2)CCC1 85390610 171223533 /nfs/dbraw/zinc/22/35/33/171223533.db2.gz QAHNKANMFWRCRT-UHFFFAOYSA-N 1 0 164.252 1.776 40 30 ADEBRO C#C[C@@H]([NH3+])c1ccccc1F 83947013 171223542 /nfs/dbraw/zinc/22/35/42/171223542.db2.gz VNIQZHIEBSTXJT-SECBINFHSA-N 1 0 149.168 1.459 40 30 ADEBRO Cc1ccc([C@@H]2C[NH2+]C[C@@H]2C#N)o1 238522290 344810581 /nfs/dbraw/zinc/81/05/81/344810581.db2.gz PPIOBZZYESYKSB-DTWKUNHWSA-N 1 0 176.219 1.415 40 30 ADEBRO Cc1ccc([C@@H]2C[NH2+]C[C@H]2C#N)o1 238522725 344810587 /nfs/dbraw/zinc/81/05/87/344810587.db2.gz PPIOBZZYESYKSB-RKDXNWHRSA-N 1 0 176.219 1.415 40 30 ADEBRO Cc1cccc([C@H]2C[NH2+]C[C@@H]2C#N)c1 238519189 344810610 /nfs/dbraw/zinc/81/06/10/344810610.db2.gz WBCSPIKDSWZQEO-NWDGAFQWSA-N 1 0 186.258 1.822 40 30 ADEBRO Cc1ccccc1[C@@H]1C[NH2+]C[C@H]1C#N 238491250 344809362 /nfs/dbraw/zinc/80/93/62/344809362.db2.gz RXDAAHFSLWKOBN-ZYHUDNBSSA-N 1 0 186.258 1.822 40 30 ADEBRO C[C@H]([NH3+])c1ccc(F)cc1C#N 229292096 267168802 /nfs/dbraw/zinc/16/88/02/267168802.db2.gz JPUCQNXVSSVRPG-LURJTMIESA-N 1 0 164.183 1.717 40 30 in-vitro ADEBRO N#Cc1ccc[n+](Cc2ccccc2)c1 1585458 325595363 /nfs/dbraw/zinc/59/53/63/325595363.db2.gz GLTIROWHVNKHBW-UHFFFAOYSA-N 1 0 195.245 1.894 40 30 ADEBRO CN(CCC#N)C1=CCCC1 1761599 342964201 /nfs/dbraw/zinc/96/42/01/342964201.db2.gz ZPNAYMJFPCELHS-UHFFFAOYSA-N 1 0 150.225 1.900 40 30 ADEBRO C[NH+](C)CC#CC1(O)CCCCC1 123369 342927419 /nfs/dbraw/zinc/92/74/19/342927419.db2.gz XINTWJWDFNQRFH-UHFFFAOYSA-N 1 0 181.279 1.247 40 30 ADEBRO C[n+]1ccc2ccccc2c1C#N 1564242 342947495 /nfs/dbraw/zinc/94/74/95/342947495.db2.gz JXTSHELIOGDFIF-UHFFFAOYSA-N 1 0 169.207 1.536 40 30 ADEBRO SC1(S)C[NH+]2CCC1CC2 1601496 342951095 /nfs/dbraw/zinc/95/10/95/342951095.db2.gz NXDNVDFDIDTUKU-UHFFFAOYSA-N 1 0 175.322 1.268 40 30 ADEBRO CCC(SC)[N+](C)=O 1629987 342952947 /nfs/dbraw/zinc/95/29/47/342952947.db2.gz HNOXIGIGBPYBTM-WAYWQWQTSA-N 1 0 133.216 1.298 40 30 ADEBRO CCC(SC)[N+](C)=O 1629988 342952949 /nfs/dbraw/zinc/95/29/49/342952949.db2.gz HNOXIGIGBPYBTM-AATRIKPKSA-N 1 0 133.216 1.298 40 30 ADEBRO CCCC(=O)C[n+]1ccccc1 1640973 342953748 /nfs/dbraw/zinc/95/37/48/342953748.db2.gz ZKHCZRRACMVFAJ-UHFFFAOYSA-N 1 0 164.228 1.343 40 30 ADEBRO C=C(Br)C/[NH+]=C\N(C)C 1640652 342953835 /nfs/dbraw/zinc/95/38/35/342953835.db2.gz UVGQWRXKUXYVOQ-YVMONPNESA-N 1 0 191.072 1.485 40 30 ADEBRO C[N+](C)(C)/N=C/c1ccccc1 1713273 342961399 /nfs/dbraw/zinc/96/13/99/342961399.db2.gz JPRDSHULDCDNPG-PKNBQFBNSA-N 1 0 163.244 1.727 40 30 ADEBRO CN(C)[P+](C)(N(C)C)N(C)C 4530664 342992869 /nfs/dbraw/zinc/99/28/69/342992869.db2.gz YLIQOKRAZRFCPF-UHFFFAOYSA-N 1 0 178.240 1.064 40 30 ADEBRO CC1=[N+](CCC#N)CC(C)(C)C1 4713456 342994464 /nfs/dbraw/zinc/99/44/64/342994464.db2.gz ZKYXGMKTIGMMGT-UHFFFAOYSA-N 1 0 165.260 1.803 40 30 ADEBRO CCC[NH2+]CCCS 4775716 342995371 /nfs/dbraw/zinc/99/53/71/342995371.db2.gz YLBIOIADVQMNJP-UHFFFAOYSA-N 1 0 133.260 1.306 40 30 ADEBRO C[N+](C)(C)/N=C1\C[C@H]2CC[C@@H]1C2 4962972 342997447 /nfs/dbraw/zinc/99/74/47/342997447.db2.gz HYAHWGQEAMBBNM-LLSMPOEESA-N 1 0 167.276 1.869 40 30 ADEBRO CN(C)/[NH+]=C\c1ccc(N(C)C)cc1 5011380 342998379 /nfs/dbraw/zinc/99/83/79/342998379.db2.gz XTVVMOVNQMTDBQ-XFXZXTDPSA-N 1 0 191.278 1.648 40 30 ADEBRO CC(C)[NH+](C[C@H]1CO1)C(C)C 5066649 342998732 /nfs/dbraw/zinc/99/87/32/342998732.db2.gz UBNRBRVURLVXSW-VIFPVBQESA-N 1 0 157.257 1.504 40 30 ADEBRO CC(C)[NH+](C[C@@H]1CO1)C(C)C 5066641 342998841 /nfs/dbraw/zinc/99/88/41/342998841.db2.gz UBNRBRVURLVXSW-SECBINFHSA-N 1 0 157.257 1.504 40 30 ADEBRO Cc1cc(C)[n+]2c(c1C#N)SCC2 5538134 343004741 /nfs/dbraw/zinc/00/47/41/343004741.db2.gz ZTHNGUPXNDGPKZ-UHFFFAOYSA-N 1 0 191.279 1.568 40 30 ADEBRO CC1(C)Cc2ccccc2C(=[NH+]N)N1 5727772 343007099 /nfs/dbraw/zinc/00/70/99/343007099.db2.gz RDJXEXRWYBHWRE-UHFFFAOYSA-N 1 0 189.262 1.231 40 30 ADEBRO CC[C@@H](O)C#CC[NH+](CC)CC 5909852 343009674 /nfs/dbraw/zinc/00/96/74/343009674.db2.gz RTRBLNJJOOUOHE-SNVBAGLBSA-N 1 0 169.268 1.103 40 30 ADEBRO CC[C@H](O)C#CC[NH+](CC)CC 5909089 343009765 /nfs/dbraw/zinc/00/97/65/343009765.db2.gz RTRBLNJJOOUOHE-JTQLQIEISA-N 1 0 169.268 1.103 40 30 ADEBRO C[NH+](C)[C@H](C#CCO)c1ccccc1 6374921 343014086 /nfs/dbraw/zinc/01/40/86/343014086.db2.gz IUYVOHGHLAQFCZ-GFCCVEGCSA-N 1 0 189.258 1.285 40 30 ADEBRO C[NH+](C)C[C@H]1CCCC/C1=N\O 11565437 343022473 /nfs/dbraw/zinc/02/24/73/343022473.db2.gz YGWRTJQWKSOLCF-KGSKPCQNSA-N 1 0 170.256 1.568 40 30 ADEBRO CN(C)/C=[NH+]/N1CCCCCC1 11535741 343022571 /nfs/dbraw/zinc/02/25/71/343022571.db2.gz XECRDYZLRRTEGY-MDZDMXLPSA-N 1 0 169.272 1.367 40 30 ADEBRO CCN/C(=[NH+]/CC)SC 13015869 343033200 /nfs/dbraw/zinc/03/32/00/343033200.db2.gz RQXSCPGZWFMRIR-UHFFFAOYSA-N 1 0 146.259 1.335 40 30 ADEBRO CC1(C)[C@@H]2CC[C@@]1(C)/C(=N\O)[C@@H]2[NH3+] 13404936 343034552 /nfs/dbraw/zinc/03/45/52/343034552.db2.gz OGTKYQNLHJRKMD-NKTUWHJSSA-N 1 0 182.267 1.600 40 30 ADEBRO C[C@H](NC=O)c1cc[n+](C)cc1 15781538 343042663 /nfs/dbraw/zinc/04/26/63/343042663.db2.gz CWSQIQGRZIBAKO-QMMMGPOBSA-O 1 0 165.216 1.158 40 30 ADEBRO CCC/C(C)=[NH+]/CCCO 16929861 343044575 /nfs/dbraw/zinc/04/45/75/343044575.db2.gz ATGBKRVHMORQBX-CMDGGOBGSA-N 1 0 143.230 1.630 40 30 ADEBRO C[N+](C)(C)C[C@@H]1CCCC/C1=N\O 16957343 343045039 /nfs/dbraw/zinc/04/50/39/343045039.db2.gz PKQVHTMMUGOWCB-YHTNPHCKSA-O 1 0 185.291 1.713 40 30 ADEBRO C[N+](C)(C)C[C@H]1CCC/C1=N\O 16957576 343045247 /nfs/dbraw/zinc/04/52/47/343045247.db2.gz NHKZUTVLCJZIBU-KGSKPCQNSA-O 1 0 171.264 1.323 40 30 ADEBRO C[N+](C)(C)C[C@@H]1CCC/C1=N\O 17210622 343046290 /nfs/dbraw/zinc/04/62/90/343046290.db2.gz NHKZUTVLCJZIBU-VPOJCXOPSA-O 1 0 171.264 1.323 40 30 ADEBRO C[NH+](C)C[C@@H]1CCC/C1=N\O 17198628 343046325 /nfs/dbraw/zinc/04/63/25/343046325.db2.gz FVVHFWFLBFJLPR-MXMZYCHESA-N 1 0 156.229 1.178 40 30 ADEBRO C[NH+](C)C[C@@H]1CCCC/C1=N\O 17780515 343047454 /nfs/dbraw/zinc/04/74/54/343047454.db2.gz YGWRTJQWKSOLCF-VPOJCXOPSA-N 1 0 170.256 1.568 40 30 ADEBRO CN(C)/C=[NH+]/c1ccc([N+](=O)[O-])cc1 18024759 343047599 /nfs/dbraw/zinc/04/75/99/343047599.db2.gz VBLAVCCSDMDOCP-JXMROGBWSA-N 1 0 193.206 1.816 40 30 ADEBRO C[NH+](C)C[C@H]1CCC/C1=N\O 18008725 343047960 /nfs/dbraw/zinc/04/79/60/343047960.db2.gz FVVHFWFLBFJLPR-BDGYDECCSA-N 1 0 156.229 1.178 40 30 ADEBRO CN(C)/C=[NH+]/c1ccc(C#N)cc1 18024036 343047963 /nfs/dbraw/zinc/04/79/63/343047963.db2.gz YIRXHWRKLXJDFH-XYOKQWHBSA-N 1 0 173.219 1.780 40 30 ADEBRO CN(C)/C=[NH+]/c1ccc(Cl)cn1 18114195 343047991 /nfs/dbraw/zinc/04/79/91/343047991.db2.gz NRADUXZAWBQICJ-IZZDOVSWSA-N 1 0 183.642 1.956 40 30 ADEBRO CCC[NH+](CCC)C[C@H]1CO1 19257858 343052127 /nfs/dbraw/zinc/05/21/27/343052127.db2.gz NJUWYHWXFJKQSC-VIFPVBQESA-N 1 0 157.257 1.507 40 30 ADEBRO CCC[NH+](CCC)C[C@@H]1CO1 19257856 343052172 /nfs/dbraw/zinc/05/21/72/343052172.db2.gz NJUWYHWXFJKQSC-SECBINFHSA-N 1 0 157.257 1.507 40 30 ADEBRO CCCC[N@H+](C)C[C@H]1CO1 19278841 343052890 /nfs/dbraw/zinc/05/28/90/343052890.db2.gz CIMFTARELSOHAN-QMMMGPOBSA-N 1 0 143.230 1.117 40 30 ADEBRO CCCC[N@H+](C)C[C@@H]1CO1 19278839 343052949 /nfs/dbraw/zinc/05/29/49/343052949.db2.gz CIMFTARELSOHAN-MRVPVSSYSA-N 1 0 143.230 1.117 40 30 ADEBRO CCC[N@H+](C)CCC#N 19834166 343061467 /nfs/dbraw/zinc/06/14/67/343061467.db2.gz TUCHRFCBOJCRSA-UHFFFAOYSA-N 1 0 126.203 1.242 40 30 ADEBRO CC1(C)CC(=O)C2=CNCC[NH+]=C2C1 20674251 343074888 /nfs/dbraw/zinc/07/48/88/343074888.db2.gz ITOSABZZHGJJBJ-UHFFFAOYSA-N 1 0 192.262 1.304 40 30 ADEBRO C[C@H]1CCC[C@@H](C)[N@@H+]1C[C@@H]1CO1 22165066 343079814 /nfs/dbraw/zinc/07/98/14/343079814.db2.gz VQLPBHCJVHJGCQ-KXUCPTDWSA-N 1 0 169.268 1.648 40 30 ADEBRO C[C@H]1CCC[C@H](C)[NH+]1C[C@@H]1CO1 22165073 343079877 /nfs/dbraw/zinc/07/98/77/343079877.db2.gz VQLPBHCJVHJGCQ-LPEHRKFASA-N 1 0 169.268 1.648 40 30 ADEBRO C[C@H]1CCCC[N@@H+]1C[C@@H]1CO1 22172859 343080306 /nfs/dbraw/zinc/08/03/06/343080306.db2.gz RHTYNAZCTYYECS-DTWKUNHWSA-N 1 0 155.241 1.260 40 30 ADEBRO C[N@H+](C[C@H]1CO1)C1CCCCC1 22218639 343081110 /nfs/dbraw/zinc/08/11/10/343081110.db2.gz XZDMWOSRQFJCLV-JTQLQIEISA-N 1 0 169.268 1.650 40 30 ADEBRO C[N@H+](C[C@@H]1CO1)C1CCCCC1 22218636 343081371 /nfs/dbraw/zinc/08/13/71/343081371.db2.gz XZDMWOSRQFJCLV-SNVBAGLBSA-N 1 0 169.268 1.650 40 30 ADEBRO CCC(=[NH2+])NOC(=O)c1ccccc1 31720541 343093851 /nfs/dbraw/zinc/09/38/51/343093851.db2.gz XZMNVVIDCIWPAG-UHFFFAOYSA-N 1 0 192.218 1.526 40 30 ADEBRO CCCNC(=[NH+]CC)SC 33373971 343104630 /nfs/dbraw/zinc/10/46/30/343104630.db2.gz CKGKRVCRLFCBNA-UHFFFAOYSA-N 1 0 160.286 1.725 40 30 ADEBRO CC1(C)[C@H]2CC[C@]1(C)/C(=N\O)[C@@H]2[NH3+] 33937559 343107913 /nfs/dbraw/zinc/10/79/13/343107913.db2.gz OGTKYQNLHJRKMD-IZLQOYLXSA-N 1 0 182.267 1.600 40 30 ADEBRO C[C@H]1CCC[N@@H+](C(C)(C)C=O)C1 36138771 343140410 /nfs/dbraw/zinc/14/04/10/343140410.db2.gz HPZZRULOVHYQLV-VIFPVBQESA-N 1 0 169.268 1.696 40 30 ADEBRO CC[C@H]([NH3+])C#Cc1ccccc1 36419819 343145130 /nfs/dbraw/zinc/14/51/30/343145130.db2.gz OQWASODKXMHVRT-NSHDSACASA-N 1 0 159.232 1.775 40 30 in-vitro ADEBRO C=CCN(CC=C)C[C@H]([NH3+])CCC 36873487 343151995 /nfs/dbraw/zinc/15/19/95/343151995.db2.gz AJSGFQQAHRYCPT-LLVKDONJSA-N 1 0 182.311 1.788 40 30 ADEBRO CCCC[NH2+]C(C)(C)[P+](=O)[O-] 38322248 343186879 /nfs/dbraw/zinc/18/68/79/343186879.db2.gz YHLWPOLSPCBOPC-UHFFFAOYSA-O 1 0 178.192 1.847 40 30 ADEBRO CCC[NH+]1CCC(C=O)CC1 39062689 343195545 /nfs/dbraw/zinc/19/55/45/343195545.db2.gz CUYURYIKCMICAW-UHFFFAOYSA-N 1 0 155.241 1.307 40 30 ADEBRO C[NH2+]C/C=C/C#CC(C)(C)C 39640535 343213378 /nfs/dbraw/zinc/21/33/78/343213378.db2.gz XQRHBYHDDOJZTM-FNORWQNLSA-N 1 0 151.253 1.812 40 30 ADEBRO C=CC[NH+]1CCSCC1 41366727 343234471 /nfs/dbraw/zinc/23/44/71/343234471.db2.gz OGZXXXWPSOTXIR-UHFFFAOYSA-N 1 0 143.255 1.221 40 30 ADEBRO C#CC[NH+]1C[C@H](C)C[C@@H](C)C1 41635682 343235088 /nfs/dbraw/zinc/23/50/88/343235088.db2.gz LQVRDUQCZWXGNU-NXEZZACHSA-N 1 0 151.253 1.598 40 30 ADEBRO C#CC[NH+]1C[C@@H](C)C[C@H](C)C1 41635680 343235207 /nfs/dbraw/zinc/23/52/07/343235207.db2.gz LQVRDUQCZWXGNU-UWVGGRQHSA-N 1 0 151.253 1.598 40 30 ADEBRO C#CC[N@@H+]1C[C@@H](C)C[C@@H](C)C1 41635677 343235246 /nfs/dbraw/zinc/23/52/46/343235246.db2.gz LQVRDUQCZWXGNU-AOOOYVTPSA-N 1 0 151.253 1.598 40 30 ADEBRO C[NH+](C)Cc1cc(C#CCO)cs1 43698510 343258900 /nfs/dbraw/zinc/25/89/00/343258900.db2.gz CJNOABLYSNELIF-UHFFFAOYSA-N 1 0 195.287 1.154 40 30 ADEBRO CCC(C=O)(CC)C[NH+](C)C 51176217 343289626 /nfs/dbraw/zinc/28/96/26/343289626.db2.gz OTKODPUWVBHQKA-UHFFFAOYSA-N 1 0 157.257 1.553 40 30 ADEBRO CCN(Cc1ccccc1)/C(N)=[NH+]/O 52833577 343309861 /nfs/dbraw/zinc/30/98/61/343309861.db2.gz VRFGFWTYDXAGPQ-UHFFFAOYSA-N 1 0 193.250 1.212 40 30 ADEBRO C[NH+](C)Cc1ccc(CC#N)cc1 57661531 343337820 /nfs/dbraw/zinc/33/78/20/343337820.db2.gz UJOGUFXITRCRKF-UHFFFAOYSA-N 1 0 174.247 1.814 40 30 ADEBRO C#CC[NH2+]Cc1ccc2c(c1)OCO2 58479063 343340023 /nfs/dbraw/zinc/34/00/23/343340023.db2.gz OAZAZZIZIXLSRN-UHFFFAOYSA-N 1 0 189.214 1.138 40 30 ADEBRO C[C@H]1CSC2=C(C[NH2+]CC2)C1=O 71256260 343551373 /nfs/dbraw/zinc/55/13/73/343551373.db2.gz XFTBKOYICQBZJQ-LURJTMIESA-N 1 0 183.276 1.186 40 30 ADEBRO Cc1c(C#N)cccc1C[NH+](C)C 75564840 343577643 /nfs/dbraw/zinc/57/76/43/343577643.db2.gz SDRZUWNFKYGOJQ-UHFFFAOYSA-N 1 0 174.247 1.928 40 30 ADEBRO CCCCNC(=[NH2+])c1cccnc1 78400863 343582705 /nfs/dbraw/zinc/58/27/05/343582705.db2.gz ZEEGNRMVJZOSQA-UHFFFAOYSA-N 1 0 177.251 1.587 40 30 ADEBRO CN(C)/C=[NH+]\c1ccc(Cl)cn1 83315084 343618810 /nfs/dbraw/zinc/61/88/10/343618810.db2.gz NRADUXZAWBQICJ-WDZFZDKYSA-N 1 0 183.642 1.956 40 30 ADEBRO C[N@@H+]1[C@H]2CC[C@@H]1CC(OC[C@@H]1CO1)C2 95095886 343681483 /nfs/dbraw/zinc/68/14/83/343681483.db2.gz FCNOKGVSFUNMSU-KJLIAQIISA-N 1 0 197.278 1.027 40 30 ADEBRO CC(C)[C@H]1CCCC[N@@H+]1C[C@@H]1CO1 96510185 343697085 /nfs/dbraw/zinc/69/70/85/343697085.db2.gz SBHSAOHTBRBYPS-GHMZBOCLSA-N 1 0 183.295 1.896 40 30 ADEBRO CC(C)[C@@H]1CCCC[N@@H+]1C[C@@H]1CO1 96510184 343697404 /nfs/dbraw/zinc/69/74/04/343697404.db2.gz SBHSAOHTBRBYPS-MNOVXSKESA-N 1 0 183.295 1.896 40 30 ADEBRO C1C[C@H]2C[C@@]3(CC[N@@H+]2C1)CO3 96515811 343697758 /nfs/dbraw/zinc/69/77/58/343697758.db2.gz UJJWKURFLUZITI-IUCAKERBSA-N 1 0 153.225 1.014 40 30 ADEBRO C[N@@H+]1[C@H]2CC[C@@H]1C[C@@H](S)C2 100159064 343712120 /nfs/dbraw/zinc/71/21/20/343712120.db2.gz APDHNEFQCYRUFX-RNLVFQAGSA-N 1 0 157.282 1.541 40 30 in-vitro ADEBRO CN(C)/C=[NH+]\c1ccccc1 100470316 343717369 /nfs/dbraw/zinc/71/73/69/343717369.db2.gz SRPCLECGIYMIMN-NTMALXAHSA-N 1 0 148.209 1.908 40 30 ADEBRO C[N+](C)(C)C[C@@H]1CCC/C1=N/O 102967611 343726444 /nfs/dbraw/zinc/72/64/44/343726444.db2.gz NHKZUTVLCJZIBU-HHHOFRBGSA-O 1 0 171.264 1.323 40 30 ADEBRO C[NH+](C)C[C@@H]1CCCC/C1=N/O 102933795 343726488 /nfs/dbraw/zinc/72/64/88/343726488.db2.gz YGWRTJQWKSOLCF-HHHOFRBGSA-N 1 0 170.256 1.568 40 30 ADEBRO CCCCCCCN=NC(N)=[NH2+] 104046064 343728218 /nfs/dbraw/zinc/72/82/18/343728218.db2.gz KVMDUNHYVKHFFX-YRNVUSSQSA-N 1 0 170.260 1.426 40 30 ADEBRO CN(C)/C=[NH+]\c1ccc([N+](=O)[O-])cc1 104079122 343728516 /nfs/dbraw/zinc/72/85/16/343728516.db2.gz VBLAVCCSDMDOCP-YFHOEESVSA-N 1 0 193.206 1.816 40 30 ADEBRO CN(C)/C=[NH+]\c1ccc(C#N)cc1 104076558 343728523 /nfs/dbraw/zinc/72/85/23/343728523.db2.gz YIRXHWRKLXJDFH-WQLSENKSSA-N 1 0 173.219 1.780 40 30 ADEBRO C[S@+]1C[C@H]2[C@@H]3C[C@@H](C[C@@H]3C#N)[C@H]2C1 104117101 343728939 /nfs/dbraw/zinc/72/89/39/343728939.db2.gz NACVJZZDIWWBOD-OAFSJBJUSA-N 1 0 194.323 1.660 40 30 ADEBRO C[S@@+]1C[C@H]2[C@@H]3C[C@H](C#N)[C@@H](C3)[C@@H]2C1 104117107 343728958 /nfs/dbraw/zinc/72/89/58/343728958.db2.gz NACVJZZDIWWBOD-BNOQRQDOSA-N 1 0 194.323 1.660 40 30 ADEBRO CCC/C(C)=[NH+]\CCCO 104114608 343728975 /nfs/dbraw/zinc/72/89/75/343728975.db2.gz ATGBKRVHMORQBX-HJWRWDBZSA-N 1 0 143.230 1.630 40 30 ADEBRO C[N+](C)(C)c1ccc(/C=N/O)cc1 104165745 343729302 /nfs/dbraw/zinc/72/93/02/343729302.db2.gz PBEPDEDHXJMOBT-DHZHZOJOSA-O 1 0 179.243 1.691 40 30 ADEBRO CN(C)/C=[NH+]\N1CCCCCC1 104147224 343729321 /nfs/dbraw/zinc/72/93/21/343729321.db2.gz XECRDYZLRRTEGY-KTKRTIGZSA-N 1 0 169.272 1.367 40 30 ADEBRO CCC[N+](=O)Cc1ccc([N+](=O)[O-])o1 104203946 343729572 /nfs/dbraw/zinc/72/95/72/343729572.db2.gz DEIVDBWMJZJTIF-RMKNXTFCSA-N 1 0 198.178 1.527 40 30 ADEBRO CN(C)c1ccc(C[N+](C)=O)cc1 104190071 343729634 /nfs/dbraw/zinc/72/96/34/343729634.db2.gz ABKOTZUEXDIEIB-XYOKQWHBSA-N 1 0 178.235 1.312 40 30 ADEBRO C[NH+](C)C[C@@H]1CCC/C1=N/O 104289083 343730517 /nfs/dbraw/zinc/73/05/17/343730517.db2.gz FVVHFWFLBFJLPR-RDONPILCSA-N 1 0 156.229 1.178 40 30 ADEBRO C[NH+](C)C[C@H]1CCC/C1=N/O 104289089 343730537 /nfs/dbraw/zinc/73/05/37/343730537.db2.gz FVVHFWFLBFJLPR-HPWUZBQLSA-N 1 0 156.229 1.178 40 30 ADEBRO CCC[N@@H+]1CCC[C@H]1C=O 115792103 343767651 /nfs/dbraw/zinc/76/76/51/343767651.db2.gz CTXUTPBKZYVRML-QMMMGPOBSA-N 1 0 141.214 1.060 40 30 ADEBRO CCC[N@@H+]1CCC[C@@H]1C=O 115792101 343767820 /nfs/dbraw/zinc/76/78/20/343767820.db2.gz CTXUTPBKZYVRML-MRVPVSSYSA-N 1 0 141.214 1.060 40 30 ADEBRO C[C@H]1CCC[C@@H](C)[N@@H+]1C[C@H]1CO1 134174024 343935730 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/nfs/dbraw/zinc/41/10/92/351411092.db2.gz KWAQMTIQRQEKCQ-UHFFFAOYSA-N 1 0 140.230 1.948 40 30 ADEBRO C[C@@H]1CCCC[N@@H+]1C[C@@H]1CO1 22172856 351413560 /nfs/dbraw/zinc/41/35/60/351413560.db2.gz RHTYNAZCTYYECS-RKDXNWHRSA-N 1 0 155.241 1.260 40 30 ADEBRO CCO[P+](=O)OCC 24479558 351417154 /nfs/dbraw/zinc/41/71/54/351417154.db2.gz LXCYSACZTOKNNS-UHFFFAOYSA-N 1 0 137.095 1.717 40 30 ADEBRO OCCC[NH+]=C1CCCCC1 31687865 351423377 /nfs/dbraw/zinc/42/33/77/351423377.db2.gz IKMCSMDJOQVPFU-UHFFFAOYSA-N 1 0 155.241 1.774 40 30 in-vitro ADEBRO CCCC[NH+]=C(N(C)C)N(C)C 32162827 351426613 /nfs/dbraw/zinc/42/66/13/351426613.db2.gz ABQPZGFRMFRBBC-UHFFFAOYSA-N 1 0 171.288 1.266 40 30 ADEBRO C#C[C@@H]([NH3+])c1cccc(F)c1 39088360 351490594 /nfs/dbraw/zinc/49/05/94/351490594.db2.gz IRXNMFAALPJHRF-SECBINFHSA-N 1 0 149.168 1.459 40 30 ADEBRO CC(C)C[NH+](CC(C)C)C[C@@H]1CO1 42034015 351519407 /nfs/dbraw/zinc/51/94/07/351519407.db2.gz GNAONKWQLHCEPS-LLVKDONJSA-N 1 0 185.311 1.999 40 30 ADEBRO CC(C)C[NH+](CC(C)C)C[C@H]1CO1 42034017 351520018 /nfs/dbraw/zinc/52/00/18/351520018.db2.gz GNAONKWQLHCEPS-NSHDSACASA-N 1 0 185.311 1.999 40 30 ADEBRO CC(C)[N@@H+]1CCC[C@H](C=O)C1 54217886 351570787 /nfs/dbraw/zinc/57/07/87/351570787.db2.gz HSDDYHTXQYHUBR-VIFPVBQESA-N 1 0 155.241 1.306 40 30 ADEBRO CC[N@@H+]1CCCC[C@@H]1C=O 54237230 351570826 /nfs/dbraw/zinc/57/08/26/351570826.db2.gz RSTNKUKGWFDGPO-MRVPVSSYSA-N 1 0 141.214 1.060 40 30 ADEBRO O=C[C@H]1CCC[N@H+](CC2CC2)C1 54218711 351571246 /nfs/dbraw/zinc/57/12/46/351571246.db2.gz FVNMKMIJUVOUPH-JTQLQIEISA-N 1 0 167.252 1.307 40 30 ADEBRO CC(C)[N@@H+]1CCCC[C@@H]1C=O 54237282 351570909 /nfs/dbraw/zinc/57/09/09/351570909.db2.gz IOLCGPFAIYYFBP-SECBINFHSA-N 1 0 155.241 1.448 40 30 ADEBRO CC(C)C[N@@H+]1CCCC[C@H]1C=O 54237229 351570945 /nfs/dbraw/zinc/57/09/45/351570945.db2.gz XOIQTMRDNYOAJP-JTQLQIEISA-N 1 0 169.268 1.696 40 30 ADEBRO CC(C)[N@@H+]1CCC[C@@H](C=O)C1 54217888 351570957 /nfs/dbraw/zinc/57/09/57/351570957.db2.gz 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BMIIKDOJLGVHAQ-LLVKDONJSA-N 1 0 190.246 1.102 40 30 ADEBRO OCCC/[NH+]=C\c1ccccc1 100529164 351699249 /nfs/dbraw/zinc/69/92/49/351699249.db2.gz WNHJLSFOWGPFFC-LUAWRHEFSA-N 1 0 163.220 1.488 40 30 ADEBRO C=C(C)C[C@@H]1CCC[NH2+]C1 157259122 351750610 /nfs/dbraw/zinc/75/06/10/351750610.db2.gz MRAXPDSGNALROS-VIFPVBQESA-N 1 0 139.242 1.952 40 30 ADEBRO C=C(C)C[C@H]1CCC[NH2+]C1 157259260 351750891 /nfs/dbraw/zinc/75/08/91/351750891.db2.gz MRAXPDSGNALROS-SECBINFHSA-N 1 0 139.242 1.952 40 30 ADEBRO N#C[C@@H]1CC(c2ccccc2N)=[NH+]O1 169487297 351770061 /nfs/dbraw/zinc/77/00/61/351770061.db2.gz AKABZNOZWAVISN-ZETCQYMHSA-N 1 0 187.202 1.285 40 30 ADEBRO N#CCCCC[N@H+]1CCCC[C@H]1O 199791794 351779817 /nfs/dbraw/zinc/77/98/17/351779817.db2.gz RZTOKMYEHGAFDD-SNVBAGLBSA-N 1 0 182.267 1.485 40 30 ADEBRO N#CCCCC[N@H+]1CCCC[C@@H]1O 199791829 351779828 /nfs/dbraw/zinc/77/98/28/351779828.db2.gz RZTOKMYEHGAFDD-JTQLQIEISA-N 1 0 182.267 1.485 40 30 ADEBRO C[C@@H]1CCC[C@@H](C)[NH+]1C[C@H]1CO1 238808737 351824503 /nfs/dbraw/zinc/82/45/03/351824503.db2.gz VQLPBHCJVHJGCQ-BBBLOLIVSA-N 1 0 169.268 1.648 40 30 ADEBRO CC(C)C[N@@H+]1CCC[C@@H]1[C@H]1CO1 242498511 351827556 /nfs/dbraw/zinc/82/75/56/351827556.db2.gz HJUGVRVPDFEVEF-NXEZZACHSA-N 1 0 169.268 1.506 40 30 ADEBRO CC(C)C[N@@H+]1CCC[C@H]1[C@H]1CO1 242498512 351827675 /nfs/dbraw/zinc/82/76/75/351827675.db2.gz HJUGVRVPDFEVEF-VHSXEESVSA-N 1 0 169.268 1.506 40 30 ADEBRO CC(C)[C@@H]1CCCC[N@@H+]1C[C@H]1CO1 242649330 351828657 /nfs/dbraw/zinc/82/86/57/351828657.db2.gz SBHSAOHTBRBYPS-QWRGUYRKSA-N 1 0 183.295 1.896 40 30 ADEBRO CC(C)[C@H]1CCCC[N@@H+]1C[C@H]1CO1 242649332 351828692 /nfs/dbraw/zinc/82/86/92/351828692.db2.gz SBHSAOHTBRBYPS-WDEREUQCSA-N 1 0 183.295 1.896 40 30 ADEBRO CC[C@@]12C[N@H+](CC3CC3)CC[C@@H]1O2 242687302 351828734 /nfs/dbraw/zinc/82/87/34/351828734.db2.gz UEEHBZDTDXLZRB-WDEREUQCSA-N 1 0 181.279 1.650 40 30 ADEBRO CC[C@]12C[N@H+](CC3CC3)CC[C@H]1O2 242687300 351828855 /nfs/dbraw/zinc/82/88/55/351828855.db2.gz 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CSc1ccc(C=[N+](C)C)s1 409415827 352159913 /nfs/dbraw/zinc/15/99/13/352159913.db2.gz OIOAIPNNWLOYSN-SREVYHEPSA-N 1 0 186.325 1.535 40 30 ADEBRO C=CC[NH2+]Cc1cnn(CC2CC2)c1 575415202 352198344 /nfs/dbraw/zinc/19/83/44/352198344.db2.gz YYMYQCNMYBQMKA-UHFFFAOYSA-N 1 0 191.278 1.569 40 30 ADEBRO C=C1CCC[N@H+](CCn2cccn2)C1 575607249 352867613 /nfs/dbraw/zinc/86/76/13/352867613.db2.gz YGRYCUMJFFOYIX-UHFFFAOYSA-N 1 0 191.278 1.535 40 30 ADEBRO C=C1CCC[N@H+](C[C@@H]2CCOC2)C1 575616625 352867708 /nfs/dbraw/zinc/86/77/08/352867708.db2.gz UIDPGPIAJYLOOJ-NSHDSACASA-N 1 0 181.279 1.675 40 30 ADEBRO C=C1CCC[N@H+](C[C@H]2CCOC2)C1 575616624 352867777 /nfs/dbraw/zinc/86/77/77/352867777.db2.gz UIDPGPIAJYLOOJ-LLVKDONJSA-N 1 0 181.279 1.675 40 30 ADEBRO C[C@@H]1CCC[N@@H+](C(C)(C)C=O)C1 36138768 371632769 /nfs/dbraw/zinc/63/27/69/371632769.db2.gz HPZZRULOVHYQLV-SECBINFHSA-N 1 0 169.268 1.696 40 30 ADEBRO CCNC(=[NH2+])Cc1ccccc1 59925354 371637912 /nfs/dbraw/zinc/63/79/12/371637912.db2.gz 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