smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN[P+](NC)(NC)NC 4174696 582490332 /nfs/dbraw/zinc/49/03/32/582490332.db2.gz WLWIHRYXJFPRCN-UHFFFAOYSA-N 1 0 151.174 -0.458 50 30 ABEARO N#Cc1nccnc1N1CC[NH2+]CC1 2568777 132180593 /nfs/dbraw/zinc/18/05/93/132180593.db2.gz WPPOBKHQDPIZPS-UHFFFAOYSA-N 1 0 189.222 -0.242 50 30 ABEARO N#Cc1ccnc(N2CC[NH2+]CC2)n1 29753751 132187236 /nfs/dbraw/zinc/18/72/36/132187236.db2.gz GCSQTXKOGMEAGM-UHFFFAOYSA-N 1 0 189.222 -0.242 50 30 in-vitro ABEARO N#CC[C@@]1(O)CC[NH2+]C1 85877991 136411377 /nfs/dbraw/zinc/41/13/77/136411377.db2.gz MYOSZROWDDDPJT-ZCFIWIBFSA-N 1 0 126.159 -0.376 50 30 ABEARO CC(C)[N@@H+](CC#CCO)CCO 1710095 342961001 /nfs/dbraw/zinc/96/10/01/342961001.db2.gz JNBBTBZJALNKHH-UHFFFAOYSA-N 1 0 171.240 -0.315 50 30 ABEARO C[NH+](C)CC/C(N)=N/O 6605606 343015555 /nfs/dbraw/zinc/01/55/55/343015555.db2.gz GZXWUQNIEZZMND-UHFFFAOYSA-N 1 0 131.179 -0.316 50 30 in-vitro ABEARO C[NH+](C)C[C@H]1CO1 19255043 343051957 /nfs/dbraw/zinc/05/19/57/343051957.db2.gz TWJYXMZUQAMMKA-YFKPBYRVSA-N 1 0 101.149 -0.053 50 30 ABEARO CN1CC[NH+](CC/C(N)=N/O)CC1 19430594 343055241 /nfs/dbraw/zinc/05/52/41/343055241.db2.gz QLBHBZSLRDGQTH-UHFFFAOYSA-N 1 0 186.259 -0.630 50 30 in-vitro ABEARO C[C@H]([NH3+])C/C(N)=N/O 70559701 343490065 /nfs/dbraw/zinc/49/00/65/343490065.db2.gz DEHWGLHBJIDNSE-VKHMYHEASA-N 1 0 117.152 -0.530 50 30 ABEARO C#CC[NH2+][C@H]1CCOC1 70962366 343544919 /nfs/dbraw/zinc/54/49/19/343544919.db2.gz ZAXXPESMLYYBCM-ZETCQYMHSA-N 1 0 125.171 -0.002 50 30 ABEARO C#CC[NH2+][C@@H]1CCOC1 70962365 343544928 /nfs/dbraw/zinc/54/49/28/343544928.db2.gz ZAXXPESMLYYBCM-SSDOTTSWSA-N 1 0 125.171 -0.002 50 30 ABEARO C#CC1(O)CC([NH3+])C1 87652899 166014325 /nfs/dbraw/zinc/01/43/25/166014325.db2.gz GJYQTTWTHQMYNO-UHFFFAOYSA-N 1 0 111.144 -0.528 50 30 ABEARO C#CC1CCN(C(=O)C[NH3+])CC1 39082254 166014596 /nfs/dbraw/zinc/01/45/96/166014596.db2.gz ZINCCDBIUQRQDX-UHFFFAOYSA-N 1 0 166.224 -0.183 50 30 ABEARO C#CC1(O)CC[NH2+]CC1 39048889 166015383 /nfs/dbraw/zinc/01/53/83/166015383.db2.gz GVZFMFFUAZKMOB-UHFFFAOYSA-N 1 0 125.171 -0.266 50 30 ABEARO C#CC1C[NH2+]C1 117474648 166015455 /nfs/dbraw/zinc/01/54/55/166015455.db2.gz SOXIPNKHMJEZMN-UHFFFAOYSA-N 1 0 81.118 -0.161 50 30 ABEARO C#CCN(C)CCC[NH3+] 96577865 166016785 /nfs/dbraw/zinc/01/67/85/166016785.db2.gz WIOKPPYJFWZENS-UHFFFAOYSA-N 1 0 126.203 -0.100 50 30 ABEARO C#CC[NH3+] 32098729 166017904 /nfs/dbraw/zinc/01/79/04/166017904.db2.gz JKANAVGODYYCQF-UHFFFAOYSA-N 1 0 55.080 -0.422 50 30 in-vitro ABEARO C#CCN(CC(N)=O)C1CC[NH2+]CC1 37470330 166017942 /nfs/dbraw/zinc/01/79/42/166017942.db2.gz PBLVKHOPIXEGJM-UHFFFAOYSA-N 1 0 195.266 -0.841 50 30 ABEARO C#CC[N@H+](C)CCO 1639901 166019050 /nfs/dbraw/zinc/01/90/50/166019050.db2.gz FKPAVGPHHCZBEB-UHFFFAOYSA-N 1 0 113.160 -0.456 50 30 in-vitro ABEARO C#CCNC(=O)CC[NH3+] 19439993 166020705 /nfs/dbraw/zinc/02/07/05/166020705.db2.gz OZBJBNQHMAXGTG-UHFFFAOYSA-N 1 0 126.159 -0.915 50 30 ABEARO C#CCNC(=O)C1CC[NH2+]CC1 21951984 166020772 /nfs/dbraw/zinc/02/07/72/166020772.db2.gz UAWZKMNSQBDMRZ-UHFFFAOYSA-N 1 0 166.224 -0.265 50 30 in-vitro ABEARO C#CC[NH2+]CC#C 19798465 166021213 /nfs/dbraw/zinc/02/12/13/166021213.db2.gz RGSODMOUXWISAG-UHFFFAOYSA-N 1 0 93.129 -0.158 50 30 in-vitro ABEARO C#CC[NH2+]CCOC 20033344 166021593 /nfs/dbraw/zinc/02/15/93/166021593.db2.gz MFMIMCSNIHXRPA-UHFFFAOYSA-N 1 0 113.160 -0.144 50 30 ABEARO C#CCNC1CC[NH2+]CC1 38040460 166022014 /nfs/dbraw/zinc/02/20/14/166022014.db2.gz OLUSMJNIPLCWBR-UHFFFAOYSA-N 1 0 138.214 -0.039 50 30 ABEARO C#CC[NH2+]CCO 20033521 166022225 /nfs/dbraw/zinc/02/22/25/166022225.db2.gz VNZRQMZOCPCQFL-UHFFFAOYSA-N 1 0 99.133 -0.799 50 30 ABEARO C#CC[NH2+][C@@H]1CCS(=O)(=O)C1 19426639 166026323 /nfs/dbraw/zinc/02/63/23/166026323.db2.gz WUNNONDSJHKMDS-SSDOTTSWSA-N 1 0 173.237 -0.604 50 30 in-vitro ABEARO C#CC[NH2+][C@H]1CCS(=O)(=O)C1 19426641 166027049 /nfs/dbraw/zinc/02/70/49/166027049.db2.gz WUNNONDSJHKMDS-ZETCQYMHSA-N 1 0 173.237 -0.604 50 30 in-vitro ABEARO C#CC[C@@H]([NH3+])CO 43204647 166031341 /nfs/dbraw/zinc/03/13/41/166031341.db2.gz JCJYGCIFADHREE-RXMQYKEDSA-N 1 0 99.133 -0.671 50 30 ABEARO C#CC[C@@H]([NH3+])COC 51075118 166031622 /nfs/dbraw/zinc/03/16/22/166031622.db2.gz OTXCLTFNOJGVBN-ZCFIWIBFSA-N 1 0 113.160 -0.017 50 30 ABEARO C#CC[C@@H](O)C[NH3+] 84991357 166031698 /nfs/dbraw/zinc/03/16/98/166031698.db2.gz ZVZGGDQXPNJDCH-RXMQYKEDSA-N 1 0 99.133 -0.671 50 30 in-vitro ABEARO C#CCn1cc[n+](CC(=O)N(C)C)c1 13115852 166033688 /nfs/dbraw/zinc/03/36/88/166033688.db2.gz MVCIBNIWDZLLQX-UHFFFAOYSA-N 1 0 192.242 -0.503 50 30 ABEARO C#CC[N+]12CN3CN(CN(C3)C1)C2 19318726 166033851 /nfs/dbraw/zinc/03/38/51/166033851.db2.gz KWKDSUJSVOCURY-UHFFFAOYSA-N 1 0 179.247 -0.872 50 30 ABEARO C#CC[N+](C)(C)CCO 72233202 166034315 /nfs/dbraw/zinc/03/43/15/166034315.db2.gz OPGYNKVUGYWXQA-UHFFFAOYSA-N 1 0 128.195 -0.312 50 30 ABEARO C#CC[C@H]([NH3+])COC 51075119 166034328 /nfs/dbraw/zinc/03/43/28/166034328.db2.gz OTXCLTFNOJGVBN-LURJTMIESA-N 1 0 113.160 -0.017 50 30 ABEARO C#CC[C@H](O)C[NH3+] 84991355 166034411 /nfs/dbraw/zinc/03/44/11/166034411.db2.gz ZVZGGDQXPNJDCH-YFKPBYRVSA-N 1 0 99.133 -0.671 50 30 in-vitro ABEARO C#CC[C@H]([NH3+])CO 43204646 166035139 /nfs/dbraw/zinc/03/51/39/166035139.db2.gz JCJYGCIFADHREE-YFKPBYRVSA-N 1 0 99.133 -0.671 50 30 ABEARO C#C[C@H](C)[NH3+] 38462343 166036549 /nfs/dbraw/zinc/03/65/49/166036549.db2.gz ZZRMYOZQUCUWFT-BYPYZUCNSA-N 1 0 69.107 -0.033 50 30 in-vitro ABEARO C#C[C@H]([NH3+])COC 83946449 166038355 /nfs/dbraw/zinc/03/83/55/166038355.db2.gz SFCJZXPSCKHLPU-YFKPBYRVSA-N 1 0 99.133 -0.407 50 30 ABEARO C#C[C@H]([NH3+])[C@H]1CCOC1 83947752 166038802 /nfs/dbraw/zinc/03/88/02/166038802.db2.gz SUUCMNLDMJTMRS-BQBZGAKWSA-N 1 0 125.171 -0.017 50 30 in-vitro ABEARO C#C[C@H]([NH3+])[C@@H]1CCOC1 83947750 166039293 /nfs/dbraw/zinc/03/92/93/166039293.db2.gz SUUCMNLDMJTMRS-RQJHMYQMSA-N 1 0 125.171 -0.017 50 30 in-vitro ABEARO C(=NNC1=[NH+]CCN1)c1cccnc1 4964722 166045797 /nfs/dbraw/zinc/04/57/97/166045797.db2.gz GIXNKADALJOYJW-NTUHNPAUSA-N 1 0 189.222 -0.036 50 30 ABEARO C(=NNC1=[NH+]CCN1)c1ccncc1 4964721 166046150 /nfs/dbraw/zinc/04/61/50/166046150.db2.gz HABULXCIJXBFRG-NTUHNPAUSA-N 1 0 189.222 -0.036 50 30 ABEARO C/C(=N\O)C(=O)NCC[NH+](C)C 100820687 166054767 /nfs/dbraw/zinc/05/47/67/166054767.db2.gz WUQULCUJQXIKJM-RMKNXTFCSA-N 1 0 173.216 -0.486 50 30 ABEARO CC(=[NH2+])NCCCC[C@@H]([NH3+])C(=O)[O-] 2384265 166057783 /nfs/dbraw/zinc/05/77/83/166057783.db2.gz ONYFNWIHJBLQKE-SSDOTTSWSA-N 1 0 187.243 -0.054 50 30 in-vitro ABEARO CC(=[NH2+])NCCCC[C@H]([NH3+])C(=O)[O-] 1886326 166057872 /nfs/dbraw/zinc/05/78/72/166057872.db2.gz ONYFNWIHJBLQKE-ZETCQYMHSA-N 1 0 187.243 -0.054 50 30 in-vivo ABEARO CC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-] 1886324 166057987 /nfs/dbraw/zinc/05/79/87/166057987.db2.gz UYZFAUAYFLEHRC-LURJTMIESA-N 1 0 173.216 -0.444 50 30 in-vivo ABEARO CC(N)=[NH+]N 16082795 166058140 /nfs/dbraw/zinc/05/81/40/166058140.db2.gz MIDZOHILFFUXMZ-UHFFFAOYSA-N 1 0 73.099 -0.763 50 30 in-vitro ABEARO CNC(NCC(=O)N1CCCC1)=[NH+]C 58111970 166068949 /nfs/dbraw/zinc/06/89/49/166068949.db2.gz OHKMOHRVXWBJPU-UHFFFAOYSA-N 1 0 198.270 -0.596 50 30 ABEARO C/[NH+]=C(\N)n1cccn1 72283907 166069214 /nfs/dbraw/zinc/06/92/14/166069214.db2.gz QQYNNHMXMDLMHU-UHFFFAOYSA-N 1 0 124.147 -0.324 50 30 ABEARO CNC(NCc1ccnn1C)=[NH+]C 65540427 166070650 /nfs/dbraw/zinc/07/06/50/166070650.db2.gz FMLSQZBCSRJION-UHFFFAOYSA-N 1 0 181.243 -0.285 50 30 ABEARO C=C(C)C(=O)NCC[NH3+] 34327595 166114412 /nfs/dbraw/zinc/11/44/12/166114412.db2.gz RFZRLVGQBIINKQ-UHFFFAOYSA-N 1 0 128.175 -0.363 50 30 in-vitro ABEARO CC(=O)[C@@H]1C[NH2+]CCN1 211874388 166139672 /nfs/dbraw/zinc/13/96/72/166139672.db2.gz OKCYLHRBLSGLDK-LURJTMIESA-N 1 0 128.175 -0.381 50 30 ABEARO CC(=O)[C@H]1C[NH2+]CCN1 143754045 166140460 /nfs/dbraw/zinc/14/04/60/166140460.db2.gz OKCYLHRBLSGLDK-ZCFIWIBFSA-N 1 0 128.175 -0.381 50 30 ABEARO C=CCNC(=[NH2+])NCCO 58159542 166162035 /nfs/dbraw/zinc/16/20/35/166162035.db2.gz VQEGKZKJFXLBCJ-UHFFFAOYSA-N 1 0 143.190 -0.931 50 30 ABEARO C=CCC(=O)N1CC[NH2+]CC1 54399303 166165168 /nfs/dbraw/zinc/16/51/68/166165168.db2.gz JWKJXVIOPICSIY-UHFFFAOYSA-N 1 0 154.213 -0.006 50 30 ABEARO C=CC[NH+](CCO)CCO 157975 166176382 /nfs/dbraw/zinc/17/63/82/166176382.db2.gz ZAYJKJNSENNBGW-UHFFFAOYSA-N 1 0 145.202 -0.541 50 30 ABEARO C=CCN1CCN(C(N)=[NH2+])CC1 2599553 166178842 /nfs/dbraw/zinc/17/88/42/166178842.db2.gz HTZUFHUCBPHQSD-UHFFFAOYSA-N 1 0 168.244 -0.317 50 30 in-vitro ABEARO C=CCNC(N)=[NH2+] 1652057 166179399 /nfs/dbraw/zinc/17/93/99/166179399.db2.gz WUEZQZHHXYEAQM-UHFFFAOYSA-N 1 0 99.137 -0.345 50 30 ABEARO C=CCN1CCN(C(=O)C[NH3+])CC1 2599555 166179998 /nfs/dbraw/zinc/17/99/98/166179998.db2.gz ZLLIGTGLSYKGNV-UHFFFAOYSA-N 1 0 183.255 -0.725 50 30 ABEARO C=CCN1CC[NH+](CCO)CC1 22579903 166181025 /nfs/dbraw/zinc/18/10/25/166181025.db2.gz OIIANXCKEGUVFK-UHFFFAOYSA-N 1 0 170.256 -0.218 50 30 in-vitro ABEARO C=CCNC(=O)[C@@H](C)[NH3+] 19488259 166181966 /nfs/dbraw/zinc/18/19/66/166181966.db2.gz GXEQQAPKILGZLE-RXMQYKEDSA-N 1 0 128.175 -0.364 50 30 ABEARO C=CCNC(=O)CC[NH3+] 11755111 166182277 /nfs/dbraw/zinc/18/22/77/166182277.db2.gz KTUZMPFSODIIPV-UHFFFAOYSA-N 1 0 128.175 -0.363 50 30 ABEARO C=CCNC(=O)C[NH3+] 11956592 166182928 /nfs/dbraw/zinc/18/29/28/166182928.db2.gz JDQBJMHNGNZBIO-UHFFFAOYSA-N 1 0 114.148 -0.753 50 30 in-vitro ABEARO C=CCNC(=O)CN1CC[NH2+]CC1 19807571 166183825 /nfs/dbraw/zinc/18/38/25/166183825.db2.gz JCJNDVCPEKLBEG-UHFFFAOYSA-N 1 0 183.255 -0.806 50 30 ABEARO C=CCNC(=O)C[NH2+]C 19508090 166184140 /nfs/dbraw/zinc/18/41/40/166184140.db2.gz JDPRYDGHIPLZMU-UHFFFAOYSA-N 1 0 128.175 -0.492 50 30 ABEARO C=CC[NH2+]CCO 20033804 166186751 /nfs/dbraw/zinc/18/67/51/166186751.db2.gz JRMGZDWJZHJQCY-UHFFFAOYSA-N 1 0 101.149 -0.246 50 30 in-vitro ABEARO C=CC[NH2+]CCC(=O)NC 19736993 166187499 /nfs/dbraw/zinc/18/74/99/166187499.db2.gz CAURCZHPUOUUSR-UHFFFAOYSA-N 1 0 142.202 -0.102 50 30 ABEARO C=CC[NH2+]CCC(N)=O 19736931 166187526 /nfs/dbraw/zinc/18/75/26/166187526.db2.gz BGRBSAXCIXLYCF-UHFFFAOYSA-N 1 0 128.175 -0.363 50 30 ABEARO C=CC[NH2+][C@@H]1CCS(=O)(=O)C1 3038496 166191194 /nfs/dbraw/zinc/19/11/94/166191194.db2.gz OYOKNASZLZRFFM-SSDOTTSWSA-N 1 0 175.253 -0.051 50 30 in-vitro ABEARO C=CC[NH2+][C@H]1CCS(=O)(=O)C1 3865800 166192765 /nfs/dbraw/zinc/19/27/65/166192765.db2.gz OYOKNASZLZRFFM-ZETCQYMHSA-N 1 0 175.253 -0.051 50 30 in-vitro ABEARO C=CC[NH2+][C@H]1COC[C@@H]1O 37872215 166193095 /nfs/dbraw/zinc/19/30/95/166193095.db2.gz XGEVLRDHTNLKIB-BQBZGAKWSA-N 1 0 143.186 -0.478 50 30 ABEARO C=CCOC[C@H](O)C[NH2+]C 2565684 166195425 /nfs/dbraw/zinc/19/54/25/166195425.db2.gz GVUKYWNSUGHMHQ-SSDOTTSWSA-N 1 0 145.202 -0.231 50 30 in-vitro ABEARO C=CCOC[C@@H](O)C[NH2+]C 3164844 166196245 /nfs/dbraw/zinc/19/62/45/166196245.db2.gz GVUKYWNSUGHMHQ-ZETCQYMHSA-N 1 0 145.202 -0.231 50 30 in-vitro ABEARO C=CCS(=O)(=O)CC[NH3+] 58249766 166199020 /nfs/dbraw/zinc/19/90/20/166199020.db2.gz MUYJHTAIMYCTET-UHFFFAOYSA-N 1 0 149.215 -0.454 50 30 in-vitro ABEARO C=CC[C@@H](O)C[NH3+] 34566489 166200273 /nfs/dbraw/zinc/20/02/73/166200273.db2.gz WUCHYGSGPTWIRP-RXMQYKEDSA-N 1 0 101.149 -0.118 50 30 ABEARO C=CC[C@@H]([NH3+])CO 43204645 166200282 /nfs/dbraw/zinc/20/02/82/166200282.db2.gz WCZXECFPTUZDMM-RXMQYKEDSA-N 1 0 101.149 -0.118 50 30 in-vitro ABEARO C=CC[C@H]([NH3+])CO 38349998 166203431 /nfs/dbraw/zinc/20/34/31/166203431.db2.gz WCZXECFPTUZDMM-YFKPBYRVSA-N 1 0 101.149 -0.118 50 30 in-vitro ABEARO C=CC[C@H](O)C[NH3+] 34566487 166203543 /nfs/dbraw/zinc/20/35/43/166203543.db2.gz WUCHYGSGPTWIRP-YFKPBYRVSA-N 1 0 101.149 -0.118 50 30 ABEARO C=CCn1cc(C[NH3+])nn1 62289251 166208256 /nfs/dbraw/zinc/20/82/56/166208256.db2.gz NFHRRGLEQJEVHL-UHFFFAOYSA-N 1 0 138.174 -0.077 50 30 ABEARO C=C[C@@H]([NH3+])CO 12648241 166214403 /nfs/dbraw/zinc/21/44/03/166214403.db2.gz RKBAYXYCMQLBCZ-SCSAIBSYSA-N 1 0 87.122 -0.508 50 30 in-vitro ABEARO C=C[C@H]([NH3+])CO 12648236 166220038 /nfs/dbraw/zinc/22/00/38/166220038.db2.gz RKBAYXYCMQLBCZ-BYPYZUCNSA-N 1 0 87.122 -0.508 50 30 in-vitro ABEARO C=[NH+]CC(N)=S 1410603 166226098 /nfs/dbraw/zinc/22/60/98/166226098.db2.gz RVKXSIICZLNYQK-UHFFFAOYSA-N 1 0 102.162 -0.027 50 30 ABEARO C=[N+](C)C 95731627 166226300 /nfs/dbraw/zinc/22/63/00/166226300.db2.gz HYHSFFFCLDOXCJ-UHFFFAOYSA-N 1 0 58.104 -0.041 50 30 in-vitro ABEARO CC(=O)C[n+]1cccc(C(N)=O)c1 3091394 166247379 /nfs/dbraw/zinc/24/73/79/166247379.db2.gz GYTUGMGFCOIALK-UHFFFAOYSA-O 1 0 179.199 -0.338 50 30 ABEARO CC(=O)c1ccc[n+](CC(N)=O)c1 3091390 166328046 /nfs/dbraw/zinc/32/80/46/166328046.db2.gz NCJHMMWQGSIDIF-UHFFFAOYSA-O 1 0 179.199 -0.338 50 30 ABEARO CC(C)([NH3+])C(=O)NO 69635549 166398647 /nfs/dbraw/zinc/39/86/47/166398647.db2.gz IUTVWXZZHVZCQK-UHFFFAOYSA-N 1 0 118.136 -0.771 50 30 in-vitro ABEARO CN(C)C(=[NH2+])Nc1ncccn1 6371819 167819491 /nfs/dbraw/zinc/81/94/91/167819491.db2.gz NSOMAUOFFPXTCX-UHFFFAOYSA-N 1 0 165.200 -0.016 50 30 ABEARO CN(C)C=[N+](C)C 25695476 167830843 /nfs/dbraw/zinc/83/08/43/167830843.db2.gz NSPYNFGENNBEKB-UHFFFAOYSA-N 1 0 101.173 -0.152 50 30 ABEARO C[NH+](C)CCNC(=O)CC#N 11948825 167835992 /nfs/dbraw/zinc/83/59/92/167835992.db2.gz UUVCUMFMVKBSJA-UHFFFAOYSA-N 1 0 155.201 -0.422 50 30 in-vitro ABEARO C[NH+](C)C[C@@H]1CO1 19255041 167843814 /nfs/dbraw/zinc/84/38/14/167843814.db2.gz TWJYXMZUQAMMKA-RXMQYKEDSA-N 1 0 101.149 -0.053 50 30 ABEARO CNC1(C#N)CC[NH2+]CC1 40695123 167981833 /nfs/dbraw/zinc/98/18/33/167981833.db2.gz KNYJNBBSYXERPX-UHFFFAOYSA-N 1 0 139.202 -0.148 50 30 in-vitro ABEARO COC(=O)CNC1=[NH+]CCC1 3394403 168080262 /nfs/dbraw/zinc/08/02/62/168080262.db2.gz BGKOSDWTOGHJPK-UHFFFAOYSA-N 1 0 156.185 -0.059 50 30 ABEARO COC(=O)C#CC[NH3+] 95883562 168080564 /nfs/dbraw/zinc/08/05/64/168080564.db2.gz LBVRHGXLAUAWOZ-UHFFFAOYSA-N 1 0 113.116 -0.879 50 30 ABEARO COC(=O)C[n+]1cccnc1 3130258 168096701 /nfs/dbraw/zinc/09/67/01/168096701.db2.gz LQKUHIMHDUVXHA-UHFFFAOYSA-N 1 0 153.161 -0.458 50 30 ABEARO COCC[N@H+](C)C[C@@H]1CO1 42459134 168160213 /nfs/dbraw/zinc/16/02/13/168160213.db2.gz OPVYLLPAXZPCKX-SSDOTTSWSA-N 1 0 145.202 -0.037 50 30 in-vitro ABEARO COCC[N@H+](C)C[C@H]1CO1 42459136 168161028 /nfs/dbraw/zinc/16/10/28/168161028.db2.gz OPVYLLPAXZPCKX-ZETCQYMHSA-N 1 0 145.202 -0.037 50 30 in-vitro ABEARO CS(=O)(=O)OC1CC[NH2+]CC1 59286077 168294211 /nfs/dbraw/zinc/29/42/11/168294211.db2.gz IRWXYFWBGITFAG-UHFFFAOYSA-N 1 0 179.241 -0.285 50 30 in-vitro ABEARO CSC(N)=[NH+]N 16248586 168296191 /nfs/dbraw/zinc/29/61/91/168296191.db2.gz WQUPOMUBXOPGSN-UHFFFAOYSA-N 1 0 105.166 -0.462 50 30 in-vitro ABEARO C[C@@H](C#N)N1CC[NH2+]CC1 19935106 168321318 /nfs/dbraw/zinc/32/13/18/168321318.db2.gz FJCXXLZGBXLQNN-ZETCQYMHSA-N 1 0 139.202 -0.196 50 30 ABEARO C[C@H](C#N)N1CC[NH2+]CC1 19935108 168511265 /nfs/dbraw/zinc/51/12/65/168511265.db2.gz FJCXXLZGBXLQNN-SSDOTTSWSA-N 1 0 139.202 -0.196 50 30 ABEARO C[N+](C)(C)C[C@H](O)CC#N 393600 168692007 /nfs/dbraw/zinc/69/20/07/168692007.db2.gz NZDSGBWRZXBCRU-SSDOTTSWSA-N 1 0 143.210 -0.033 50 30 in-vitro ABEARO C[N@@+]12CCC[C@@H]1CNC(=O)C2 257356475 168693890 /nfs/dbraw/zinc/69/38/90/168693890.db2.gz IGUKAURFQKXGPG-XCBNKYQSSA-O 1 0 155.221 -0.275 50 30 ABEARO C[N@@+]12CCC[C@H]1CNC(=O)C2 257356476 168693927 /nfs/dbraw/zinc/69/39/27/168693927.db2.gz IGUKAURFQKXGPG-XVKPBYJWSA-O 1 0 155.221 -0.275 50 30 ABEARO Cn1cc(C#CC[NH3+])cn1 37471041 169036149 /nfs/dbraw/zinc/03/61/49/169036149.db2.gz OUMRGUPLKKYMJZ-UHFFFAOYSA-N 1 0 135.170 -0.270 50 30 ABEARO Cn1cc[n+](CC#N)c1 16667312 169043017 /nfs/dbraw/zinc/04/30/17/169043017.db2.gz XQPYWRYOADEREX-UHFFFAOYSA-N 1 0 122.151 -0.164 50 30 ABEARO Cn1ccnc1NC(N)=[NH2+] 104597770 169051529 /nfs/dbraw/zinc/05/15/29/169051529.db2.gz CPDZZWQIENQGRM-UHFFFAOYSA-N 1 0 139.162 -0.675 50 30 ABEARO N#CCC(=O)N1CC[NH2+]CC1 19230079 169092931 /nfs/dbraw/zinc/09/29/31/169092931.db2.gz KERYLWAUHKMDMD-UHFFFAOYSA-N 1 0 153.185 -0.668 50 30 in-vitro ABEARO N#CC1C[NH2+]C1 16696899 169093047 /nfs/dbraw/zinc/09/30/47/169093047.db2.gz PBIUUJCEMUAWJJ-UHFFFAOYSA-N 1 0 82.106 -0.271 50 30 in-vitro ABEARO N#CCN1CC[NH2+]CC1 22405373 169096393 /nfs/dbraw/zinc/09/63/93/169096393.db2.gz XHOHVIKZCDXJNK-UHFFFAOYSA-N 1 0 125.175 -0.585 50 30 ABEARO N#CCN1CC[C@@H](C[NH3+])C1 50249021 169096686 /nfs/dbraw/zinc/09/66/86/169096686.db2.gz YJGPXQPUYAAKRH-ZETCQYMHSA-N 1 0 139.202 -0.209 50 30 ABEARO N#CCN1CC[C@H](C[NH3+])C1 50249023 169096805 /nfs/dbraw/zinc/09/68/05/169096805.db2.gz YJGPXQPUYAAKRH-SSDOTTSWSA-N 1 0 139.202 -0.209 50 30 ABEARO N#CCN1CCC([NH3+])CC1 36754195 169097582 /nfs/dbraw/zinc/09/75/82/169097582.db2.gz ZGYLBJLUOKJLRB-UHFFFAOYSA-N 1 0 139.202 -0.067 50 30 ABEARO N#CC[C@H]1C[NH2+]CCN1 26898490 169101914 /nfs/dbraw/zinc/10/19/14/169101914.db2.gz TVKAZNBVXZKTAV-LURJTMIESA-N 1 0 125.175 -0.539 50 30 ABEARO N#CC[n+]1cccc(C(N)=O)c1 401939 169102075 /nfs/dbraw/zinc/10/20/75/169102075.db2.gz JZOBWCCXWNKHNM-UHFFFAOYSA-O 1 0 162.172 -0.403 50 30 ABEARO N#CC[N+]12CCN(CC1)CC2 143221 169102402 /nfs/dbraw/zinc/10/24/02/169102402.db2.gz XOYVPYBUNTXTEL-UHFFFAOYSA-N 1 0 152.221 -0.344 50 30 ABEARO N#CCn1cc[n+](CC#N)c1 44583714 169105268 /nfs/dbraw/zinc/10/52/68/169105268.db2.gz BBSKEBLUGHJTIK-UHFFFAOYSA-N 1 0 147.161 -0.177 50 30 ABEARO N#C[C@@H]1CCCN1C(=O)C[NH3+] 113646036 169108592 /nfs/dbraw/zinc/10/85/92/169108592.db2.gz XDOMURQNGATABE-LURJTMIESA-N 1 0 153.185 -0.540 50 30 ABEARO N#C[C@H]1CNCCO1 34732649 169112910 /nfs/dbraw/zinc/11/29/10/169112910.db2.gz HAASCECTXNYFCI-YFKPBYRVSA-N 1 0 112.132 -0.502 50 30 in-vitro ABEARO N#C[C@H]1CNCCN1 33966374 169113506 /nfs/dbraw/zinc/11/35/06/169113506.db2.gz FXGJYEBAJZLAJX-YFKPBYRVSA-N 1 0 111.148 -0.929 50 30 in-vitro ABEARO N#C[C@H]1CNCCN1C1CC1 22456809 169113905 /nfs/dbraw/zinc/11/39/05/169113905.db2.gz HVIXJTLUHJSOIV-QMMMGPOBSA-N 1 0 151.213 -0.054 50 30 in-vitro ABEARO N#Cc1c(N)n[nH]c1CCC[NH3+] 3886766 169114407 /nfs/dbraw/zinc/11/44/07/169114407.db2.gz AALOEZGCFHDEHM-UHFFFAOYSA-N 1 0 165.200 -0.245 50 30 ABEARO N#Cc1ncn(CC[NH3+])n1 61841747 169131205 /nfs/dbraw/zinc/13/12/05/169131205.db2.gz FXHMENSHCHMPQZ-UHFFFAOYSA-N 1 0 137.146 -0.892 50 30 in-vitro ABEARO N/C(=N\O)c1ccc(N)c(N)c1 219035838 169132767 /nfs/dbraw/zinc/13/27/67/169132767.db2.gz OPOKBHCWRPVYFH-UHFFFAOYSA-N 1 0 166.184 -0.055 50 30 ABEARO N/C(CCN1CCOCC1)=N\O 13116163 169132801 /nfs/dbraw/zinc/13/28/01/169132801.db2.gz VGMYEKAPTYTGAL-UHFFFAOYSA-N 1 0 173.216 -0.545 50 30 in-vitro ABEARO N/C(=N\O)N1CCOCC1 16138169 169132834 /nfs/dbraw/zinc/13/28/34/169132834.db2.gz VQTABDIYPJEHBR-UHFFFAOYSA-N 1 0 145.162 -0.978 50 30 ABEARO N/C(Cn1ccnc1)=N\O 19505508 169133087 /nfs/dbraw/zinc/13/30/87/169133087.db2.gz YONIEQVGHSDLRO-UHFFFAOYSA-N 1 0 140.146 -0.371 50 30 ABEARO N/C(CN1CCSCC1)=N\O 20257357 169133133 /nfs/dbraw/zinc/13/31/33/169133133.db2.gz PFBBGROSVHNQRQ-UHFFFAOYSA-N 1 0 175.257 -0.218 50 30 in-vitro ABEARO N/C(=N\O)C1CC[NH2+]CC1 83119258 169133341 /nfs/dbraw/zinc/13/33/41/169133341.db2.gz SQZQSQVPENGEOK-UHFFFAOYSA-N 1 0 143.190 -0.268 50 30 ABEARO N/C(CN1CCC(O)CC1)=N/O 19519414 169133442 /nfs/dbraw/zinc/13/34/42/169133442.db2.gz CNIZCAPLERLENN-UHFFFAOYSA-N 1 0 173.216 -0.811 50 30 in-vitro ABEARO NC(=[NH2+])NCCS 2016534 169138559 /nfs/dbraw/zinc/13/85/59/169138559.db2.gz GAPFINWZKMCSBG-UHFFFAOYSA-N 1 0 119.193 -0.601 50 30 in-vitro ABEARO NC(=[NH2+])NN=C1C=CC(=O)C=C1 5785498 169139700 /nfs/dbraw/zinc/13/97/00/169139700.db2.gz SONVVDBBKOJLQF-UHFFFAOYSA-N 1 0 164.168 -0.479 50 30 ABEARO NC(=O)CC[NH2+]CCS 2040046 169150109 /nfs/dbraw/zinc/15/01/09/169150109.db2.gz NJEUWMNDELODJE-UHFFFAOYSA-N 1 0 148.231 -0.619 50 30 ABEARO NC(=O)C[n+]1cccc(F)c1 3091391 169154961 /nfs/dbraw/zinc/15/49/61/169154961.db2.gz FNJMFOMFIRYCRP-UHFFFAOYSA-O 1 0 155.152 -0.402 50 30 ABEARO NC(=O)C[n+]1cccc(/C=N/O)c1 100091308 169155015 /nfs/dbraw/zinc/15/50/15/169155015.db2.gz ATNMOTQBQHVJQU-ONNFQVAWSA-O 1 0 180.187 -0.733 50 30 ABEARO NC(=O)C[n+]1ccccc1 1672417 169155364 /nfs/dbraw/zinc/15/53/64/169155364.db2.gz ZJVYOVDSOZMWFU-UHFFFAOYSA-O 1 0 137.162 -0.541 50 30 in-vitro ABEARO [NH3+]C1(C(=O)NO)CCCC1 32228684 169169637 /nfs/dbraw/zinc/16/96/37/169169637.db2.gz FSKFARIAFQKBHS-UHFFFAOYSA-N 1 0 144.174 -0.237 50 30 ABEARO [NH3+]CC#CCN1CCOCC1 39320551 169173732 /nfs/dbraw/zinc/17/37/32/169173732.db2.gz JOWSVDKIKMAKOH-UHFFFAOYSA-N 1 0 154.213 -0.719 50 30 ABEARO [NH3+]CCCCCNC(=O)/C=N/O 13119613 169181461 /nfs/dbraw/zinc/18/14/61/169181461.db2.gz CCBMZMPVSNGRSI-UXBLZVDNSA-N 1 0 173.216 -0.308 50 30 ABEARO [NH3+]CCS 8034121 169192155 /nfs/dbraw/zinc/19/21/55/169192155.db2.gz UFULAYFCSOUIOV-UHFFFAOYSA-N 1 0 77.152 -0.125 50 30 endogenous,fda ABEARO [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)NO 9568 169246995 /nfs/dbraw/zinc/24/69/95/169246995.db2.gz GPMWEYVOEWNYSK-QMMMGPOBSA-N 1 0 196.206 -0.233 50 30 in-vitro ABEARO [NH3+][C@@H]1CCCN(O)C1=O 13356720 169252437 /nfs/dbraw/zinc/25/24/37/169252437.db2.gz PNCOVHJMURHEPK-SCSAIBSYSA-N 1 0 130.147 -0.675 50 30 ABEARO [NH3+][C@H]1CCCN(O)C1=O 13356717 169272117 /nfs/dbraw/zinc/27/21/17/169272117.db2.gz PNCOVHJMURHEPK-BYPYZUCNSA-N 1 0 130.147 -0.675 50 30 ABEARO O=C(/C=N/O)NCC1CC[NH2+]CC1 18161643 169315866 /nfs/dbraw/zinc/31/58/66/169315866.db2.gz GLTIQMMAPINCPQ-IZZDOVSWSA-N 1 0 185.227 -0.438 50 30 ABEARO O=C(N=C1NCCS1)[C@@H]1CCC[NH2+]1 57340637 169316193 /nfs/dbraw/zinc/31/61/93/169316193.db2.gz LJLLXXWLWXPQFP-LURJTMIESA-N 1 0 199.279 -0.043 50 30 ABEARO O=C(N=C1NCCS1)[C@H]1CCC[NH2+]1 57340634 169316447 /nfs/dbraw/zinc/31/64/47/169316447.db2.gz LJLLXXWLWXPQFP-ZCFIWIBFSA-N 1 0 199.279 -0.043 50 30 ABEARO C[NH+](C)CCOS(C)(=O)=O 1755751 171003121 /nfs/dbraw/zinc/00/31/21/171003121.db2.gz LUPMVIMQIVHFCV-UHFFFAOYSA-N 1 0 167.230 -0.476 50 30 ABEARO N#CCCN1CCN(C(N)=[NH2+])CC1 2599565 171008704 /nfs/dbraw/zinc/00/87/04/171008704.db2.gz QUFROCROHZPZGK-UHFFFAOYSA-N 1 0 181.243 -0.589 50 30 ABEARO C[N+](C)([NH3+])CC(=O)[O-] 3231237 171009287 /nfs/dbraw/zinc/00/92/87/171009287.db2.gz LIVGBSZVCXBCAN-UHFFFAOYSA-O 1 0 119.144 -0.979 50 30 ABEARO C[S+](C)CC[C@@H]([NH3+])C(=O)[O-] 4096305 171010883 /nfs/dbraw/zinc/01/08/83/171010883.db2.gz YDBYJHTYSHBBAU-RXMQYKEDSA-O 1 0 164.250 -0.334 50 30 endogenous,in-man ABEARO C[S+](C)CC[C@H]([NH3+])C(=O)[O-] 4096040 171010888 /nfs/dbraw/zinc/01/08/88/171010888.db2.gz YDBYJHTYSHBBAU-YFKPBYRVSA-O 1 0 164.250 -0.334 50 30 endogenous,in-man ABEARO C#CCNC(=O)CN1CCC[NH2+]CC1 19435614 171034014 /nfs/dbraw/zinc/03/40/14/171034014.db2.gz ORVDIYFYEXKZJA-UHFFFAOYSA-N 1 0 195.266 -0.969 50 30 in-vitro ABEARO N#CCCN1CC[NH2+]CC1 19702378 171035092 /nfs/dbraw/zinc/03/50/92/171035092.db2.gz MVOFPBMQTXKONX-UHFFFAOYSA-N 1 0 139.202 -0.195 50 30 in-vitro ABEARO N#CC1(N2CCOCC2)CC[NH2+]CC1 19685202 171035303 /nfs/dbraw/zinc/03/53/03/171035303.db2.gz GJKMWFATYMRFHV-UHFFFAOYSA-N 1 0 195.266 -0.036 50 30 in-vitro ABEARO N#CCC[NH2+]CCCO 19736846 171035857 /nfs/dbraw/zinc/03/58/57/171035857.db2.gz YTMXVUVIZPTHBO-UHFFFAOYSA-N 1 0 128.175 -0.128 50 30 in-vitro ABEARO N#CCC[NH2+]CCN1CCOCC1 20267823 171038054 /nfs/dbraw/zinc/03/80/54/171038054.db2.gz ZNDCJNWMQMVSQG-UHFFFAOYSA-N 1 0 183.255 -0.178 50 30 ABEARO SC1Cn2cnc[n+]2C1 21298151 171040308 /nfs/dbraw/zinc/04/03/08/171040308.db2.gz RBNSJLTVHKFIBL-UHFFFAOYSA-O 1 0 142.207 -0.517 50 30 ABEARO N/C(CC[NH3+])=N\O 34744994 171057397 /nfs/dbraw/zinc/05/73/97/171057397.db2.gz NEIKBNYERRGVTR-UHFFFAOYSA-N 1 0 103.125 -0.918 50 30 ABEARO N#CCC[NH2+]CCO 35102044 171058009 /nfs/dbraw/zinc/05/80/09/171058009.db2.gz ROCLWVMUUOCSKR-UHFFFAOYSA-N 1 0 114.148 -0.518 50 30 in-vitro ABEARO N#CCCC[NH2+]CCO 35116496 171058450 /nfs/dbraw/zinc/05/84/50/171058450.db2.gz UPMFYEQNELYYCA-UHFFFAOYSA-N 1 0 128.175 -0.128 50 30 ABEARO C#C[C@@H](C)[NH3+] 38462344 171069537 /nfs/dbraw/zinc/06/95/37/171069537.db2.gz ZZRMYOZQUCUWFT-SCSAIBSYSA-N 1 0 69.107 -0.033 50 30 in-vitro ABEARO C#CCOC1C[NH2+]C1 42769748 171086430 /nfs/dbraw/zinc/08/64/30/171086430.db2.gz YTHBQEARYRWYJP-UHFFFAOYSA-N 1 0 111.144 -0.392 50 30 in-vitro ABEARO N#CCC1(O)C[NH2+]C1 85879618 171132440 /nfs/dbraw/zinc/13/24/40/171132440.db2.gz IZKZGFSAIUSQTP-UHFFFAOYSA-N 1 0 112.132 -0.766 50 30 in-vitro ABEARO SC1C[NH2+]C1 90744940 171134491 /nfs/dbraw/zinc/13/44/91/171134491.db2.gz ODDWEBIFYYPVNZ-UHFFFAOYSA-N 1 0 89.163 -0.112 50 30 in-vitro ABEARO N#CC1(CNC(=O)C[NH3+])CC1 95883645 171139642 /nfs/dbraw/zinc/13/96/42/171139642.db2.gz SLFZRANRNDXGTN-UHFFFAOYSA-N 1 0 153.185 -0.635 50 30 in-vitro ABEARO C[NH+]1CCC(N)(C#N)CC1 96068500 171140859 /nfs/dbraw/zinc/14/08/59/171140859.db2.gz HUTRESLXFRPBOW-UHFFFAOYSA-N 1 0 139.202 -0.067 50 30 ABEARO C=CCOC(=O)NCC[NH3+] 2563952 171154480 /nfs/dbraw/zinc/15/44/80/171154480.db2.gz ZEDOIHSWNTZHCC-UHFFFAOYSA-N 1 0 144.174 -0.143 50 30 ABEARO C#C[C@@H]([NH3+])CC(=O)OCC 38809909 171174778 /nfs/dbraw/zinc/17/47/78/171174778.db2.gz XDCFZUJTBDNKAT-ZCFIWIBFSA-N 1 0 141.170 -0.100 50 30 ABEARO N#CCCNCCNCC[NH3+] 22034976 171181908 /nfs/dbraw/zinc/18/19/08/171181908.db2.gz ORTUYCUWCKNIND-UHFFFAOYSA-N 1 0 156.233 -0.962 50 30 ABEARO C#CCOCCOCCOCC[NH3+] 96308257 171186028 /nfs/dbraw/zinc/18/60/28/171186028.db2.gz MREICTHRFCQNJR-UHFFFAOYSA-N 1 0 187.239 -0.372 50 30 in-vitro ABEARO C#C[C@@H]([NH3+])[C@@H]1CCOC1 83947751 171187958 /nfs/dbraw/zinc/18/79/58/171187958.db2.gz SUUCMNLDMJTMRS-RNFRBKRXSA-N 1 0 125.171 -0.017 50 30 in-vitro ABEARO CC#CC[NH3+] 39251989 171188943 /nfs/dbraw/zinc/18/89/43/171188943.db2.gz YLBIBZCIFHPPKA-UHFFFAOYSA-N 1 0 69.107 -0.032 50 30 ABEARO C#CCN1CCNC(=O)C1 41634915 171189376 /nfs/dbraw/zinc/18/93/76/171189376.db2.gz LLADQKTVQKKMJR-UHFFFAOYSA-N 1 0 138.170 -0.949 50 30 ABEARO C#CCNC(=O)C[NH2+]CC 44291021 171190301 /nfs/dbraw/zinc/19/03/01/171190301.db2.gz POKHJFUOTBUOQM-UHFFFAOYSA-N 1 0 140.186 -0.655 50 30 ABEARO C#CCOCC[NH2+]C 51841500 171194605 /nfs/dbraw/zinc/19/46/05/171194605.db2.gz LBDGUQLCBNALNC-UHFFFAOYSA-N 1 0 113.160 -0.144 50 30 ABEARO C#CCOCC[NH3+] 51864320 171194643 /nfs/dbraw/zinc/19/46/43/171194643.db2.gz MZFRRBQTCNHISM-UHFFFAOYSA-N 1 0 99.133 -0.405 50 30 in-vitro ABEARO C#CCC[N@H+]1CCC[C@@H]1C(N)=O 70159580 171194745 /nfs/dbraw/zinc/19/47/45/171194745.db2.gz DAHAWVLLTSHSIH-MRVPVSSYSA-N 1 0 166.224 -0.041 50 30 ABEARO C#CCOCCOCC[NH3+] 74495643 171195247 /nfs/dbraw/zinc/19/52/47/171195247.db2.gz GVHLQHHQXWSDDM-UHFFFAOYSA-N 1 0 143.186 -0.389 50 30 in-vitro ABEARO C#CCC[N@H+]1CCC[C@H]1C(N)=O 70159581 171195254 /nfs/dbraw/zinc/19/52/54/171195254.db2.gz DAHAWVLLTSHSIH-QMMMGPOBSA-N 1 0 166.224 -0.041 50 30 ABEARO C#CCO[C@@H]1CC[NH2+]C1 14632002 171206565 /nfs/dbraw/zinc/20/65/65/171206565.db2.gz CPLOYTSCDNOFHC-SSDOTTSWSA-N 1 0 125.171 -0.002 50 30 in-vitro ABEARO C#CC[NH2+]C 1687716 171207458 /nfs/dbraw/zinc/20/74/58/171207458.db2.gz HQFYIDOMCULPIW-UHFFFAOYSA-N 1 0 69.107 -0.161 50 30 in-vitro ABEARO C#CCOC[C@H](O)C[n+]1ccccc1 2049888 171207971 /nfs/dbraw/zinc/20/79/71/171207971.db2.gz LYICFSRRRZQWKF-LLVKDONJSA-N 1 0 192.238 -0.015 50 30 ABEARO C#CCOC[C@@H](O)C[n+]1ccccc1 2049889 171208252 /nfs/dbraw/zinc/20/82/52/171208252.db2.gz LYICFSRRRZQWKF-NSHDSACASA-N 1 0 192.238 -0.015 50 30 ABEARO C#CCN1CCC[NH2+]CC1 19504917 171211312 /nfs/dbraw/zinc/21/13/12/171211312.db2.gz PIXBBFRQUKVNLN-UHFFFAOYSA-N 1 0 138.214 -0.085 50 30 in-vitro ABEARO C#CCCN1CC[NH2+]CC1 19479954 171211463 /nfs/dbraw/zinc/21/14/63/171211463.db2.gz ZWKWOOLQWOHHSL-UHFFFAOYSA-N 1 0 138.214 -0.085 50 30 in-vitro ABEARO C#CCNC(=O)[C@@H](C)N1CC[NH2+]CC1 26516585 171211896 /nfs/dbraw/zinc/21/18/96/171211896.db2.gz YXMDUGUKTNNVFQ-SECBINFHSA-N 1 0 195.266 -0.971 50 30 in-vitro ABEARO C#CCNC(N)=[NH2+] 29238553 171211918 /nfs/dbraw/zinc/21/19/18/171211918.db2.gz NORYYEBGVCUVJI-UHFFFAOYSA-N 1 0 97.121 -0.897 50 30 in-vitro ABEARO C#CCN1CC[NH2+]CC1 22921476 171211923 /nfs/dbraw/zinc/21/19/23/171211923.db2.gz GWCSATTUAOHJDK-UHFFFAOYSA-N 1 0 124.187 -0.475 50 30 in-vitro ABEARO C#CCNC(=O)[C@H](C)N1CC[NH2+]CC1 26516586 171211942 /nfs/dbraw/zinc/21/19/42/171211942.db2.gz YXMDUGUKTNNVFQ-VIFPVBQESA-N 1 0 195.266 -0.971 50 30 in-vitro ABEARO C#CCN1CC[NH+](C)CC1 26820235 171212036 /nfs/dbraw/zinc/21/20/36/171212036.db2.gz NOXAORINZJERRC-UHFFFAOYSA-N 1 0 138.214 -0.133 50 30 in-vitro ABEARO C#CCC[NH3+] 34115093 171212443 /nfs/dbraw/zinc/21/24/43/171212443.db2.gz XSBPYGDBXQXSCU-UHFFFAOYSA-N 1 0 69.107 -0.032 50 30 in-vitro ABEARO C#C[C@@H]([NH3+])[C@H]1CCOC1 83947753 171223001 /nfs/dbraw/zinc/22/30/01/171223001.db2.gz SUUCMNLDMJTMRS-NKWVEPMBSA-N 1 0 125.171 -0.017 50 30 in-vitro ABEARO C#C[C@@H]([NH3+])COC 83946448 171223314 /nfs/dbraw/zinc/22/33/14/171223314.db2.gz SFCJZXPSCKHLPU-RXMQYKEDSA-N 1 0 99.133 -0.407 50 30 ABEARO N#CC1(N)CC[NH2+]CC1 40695119 207352520 /nfs/dbraw/zinc/35/25/20/207352520.db2.gz YRQZAUSIVGMFNN-UHFFFAOYSA-N 1 0 125.175 -0.409 50 30 ABEARO C#CCO[C@H]1CC[NH2+]C1 14632003 219805080 /nfs/dbraw/zinc/80/50/80/219805080.db2.gz CPLOYTSCDNOFHC-ZETCQYMHSA-N 1 0 125.171 -0.002 50 30 in-vitro ABEARO CS(=O)(=O)OC1CC(C[NH3+])C1 536954023 325670028 /nfs/dbraw/zinc/67/00/28/325670028.db2.gz MNJVPHWAZRBELZ-UHFFFAOYSA-N 1 0 179.241 -0.300 50 30 ABEARO C[n+]1ccc(C(=O)NO)cc1 321315 342933162 /nfs/dbraw/zinc/93/31/62/342933162.db2.gz PELNDTHIZBDHNS-UHFFFAOYSA-O 1 0 153.161 -0.370 50 30 ABEARO C[N+](C)(C)C[C@@H](O)CC#N 393601 342936828 /nfs/dbraw/zinc/93/68/28/342936828.db2.gz NZDSGBWRZXBCRU-ZETCQYMHSA-N 1 0 143.210 -0.033 50 30 in-vitro ABEARO N#Cc1ccc[n+](CCC(N)=O)c1 393985 342937040 /nfs/dbraw/zinc/93/70/40/342937040.db2.gz KTOCNDILZXHQKS-UHFFFAOYSA-O 1 0 176.199 -0.279 50 30 ABEARO N#CCC[NH3+] 1530259 342946534 /nfs/dbraw/zinc/94/65/34/342946534.db2.gz AGSPXMVUFBBBMO-UHFFFAOYSA-N 1 0 70.095 -0.141 50 30 endogenous,in-man ABEARO Cc1cc[n+](CC(N)=O)cc1 2026411 342967229 /nfs/dbraw/zinc/96/72/29/342967229.db2.gz MDRIXWVGOZUZMW-UHFFFAOYSA-O 1 0 151.189 -0.232 50 30 ABEARO CNC(NC)=[NH+]C 2144805 342970025 /nfs/dbraw/zinc/97/00/25/342970025.db2.gz XKFPXMVATQCVKN-UHFFFAOYSA-N 1 0 101.153 -0.589 50 30 ABEARO C[NH2+]CCCNC(=O)/C=N/O 2391028 342972289 /nfs/dbraw/zinc/97/22/89/342972289.db2.gz CJCPPWFKRIQBCP-WEVVVXLNSA-N 1 0 159.189 -0.828 50 30 ABEARO CC(C)[C@@H]([NH3+])C(=O)NO 3997609 342986521 /nfs/dbraw/zinc/98/65/21/342986521.db2.gz USSBBYRBOWZYSB-SCSAIBSYSA-N 1 0 132.163 -0.525 50 30 in-vivo ABEARO CC(C)[C@H]([NH3+])C(=O)NO 3997608 342986562 /nfs/dbraw/zinc/98/65/62/342986562.db2.gz USSBBYRBOWZYSB-BYPYZUCNSA-N 1 0 132.163 -0.525 50 30 ABEARO CN(C)/C(N)=[NH+]/O 4504088 342992494 /nfs/dbraw/zinc/99/24/94/342992494.db2.gz DIYFQRUFGISDQH-UHFFFAOYSA-N 1 0 103.125 -0.748 50 30 in-vitro ABEARO CC[C@H]([NH3+])C(=O)NO 4775651 342995296 /nfs/dbraw/zinc/99/52/96/342995296.db2.gz TYTVEXBKMJEECD-VKHMYHEASA-N 1 0 118.136 -0.771 50 30 in-vitro ABEARO C[NH+](C)CCNC(=O)/C=N/O 5024538 342998134 /nfs/dbraw/zinc/99/81/34/342998134.db2.gz AMGKZZYRXXCAIQ-VMPITWQZSA-N 1 0 159.189 -0.876 50 30 ABEARO C[C@H]1CN(O)C(=O)[C@H]1[NH3+] 5138837 342998990 /nfs/dbraw/zinc/99/89/90/342998990.db2.gz SKYSFPFYQBZGDC-IMJSIDKUSA-N 1 0 130.147 -0.819 50 30 ABEARO CC[C@@H]([NH3+])C(=O)NO 5420206 343002376 /nfs/dbraw/zinc/00/23/76/343002376.db2.gz TYTVEXBKMJEECD-GSVOUGTGSA-N 1 0 118.136 -0.771 50 30 in-vitro ABEARO C[NH+](C)CCCNC(=O)CC#N 6125814 343012640 /nfs/dbraw/zinc/01/26/40/343012640.db2.gz WYXJGJIUAZLLCB-UHFFFAOYSA-N 1 0 169.228 -0.032 50 30 ABEARO C[NH+](C)CC#CC[NH3+] 13858991 343037681 /nfs/dbraw/zinc/03/76/81/343037681.db2.gz KBCNCLOIEKNIFI-UHFFFAOYSA-N 1 0 112.176 -0.490 50 30 ABEARO Cc1cc(C)nc(NC(N)=[NH2+])n1 19707862 343058450 /nfs/dbraw/zinc/05/84/50/343058450.db2.gz CUSNPMCDQADZTD-UHFFFAOYSA-N 1 0 165.200 -0.002 50 30 ABEARO C[N+](C)(C)CCNC(=O)/C=N/O 20275771 343070936 /nfs/dbraw/zinc/07/09/36/343070936.db2.gz XFUQAMIAEFTNLN-UHFFFAOYSA-O 1 0 174.224 -0.731 50 30 ABEARO C[NH+]1CCC(=NNC(N)=S)CC1 22025287 343077767 /nfs/dbraw/zinc/07/77/67/343077767.db2.gz IEPWENLSHMFUNC-UHFFFAOYSA-N 1 0 186.284 -0.099 50 30 ABEARO CN1CC[NH+](C[C@@H]2CO2)CC1 22214407 343080697 /nfs/dbraw/zinc/08/06/97/343080697.db2.gz HUPJJZNDTARPJL-MRVPVSSYSA-N 1 0 156.229 -0.367 50 30 in-vitro ABEARO CN1CC[NH+](C[C@H]2CO2)CC1 22214410 343080982 /nfs/dbraw/zinc/08/09/82/343080982.db2.gz HUPJJZNDTARPJL-QMMMGPOBSA-N 1 0 156.229 -0.367 50 30 in-vitro ABEARO CC12CN3CC[N@H+](CC(C3)/C1=N\N)C2 22939562 343082748 /nfs/dbraw/zinc/08/27/48/343082748.db2.gz CUXOIQPMQSZQQV-FMIVXFBMSA-N 1 0 194.282 -0.432 50 30 ABEARO C[NH2+]CC#CCO 34200225 343113358 /nfs/dbraw/zinc/11/33/58/343113358.db2.gz IKFFVSYCVWIRMT-UHFFFAOYSA-N 1 0 99.133 -0.799 50 30 in-vitro ABEARO Cc1cccnc1C(N)=NN 39050434 343193554 /nfs/dbraw/zinc/19/35/54/343193554.db2.gz XEIPVJRVSCXBKP-UHFFFAOYSA-N 1 0 150.185 -0.031 50 30 in-vitro ABEARO C#CC[NH+]1CCC(C(N)=O)CC1 41635686 343235220 /nfs/dbraw/zinc/23/52/20/343235220.db2.gz QTIJDAKMQZOACZ-UHFFFAOYSA-N 1 0 166.224 -0.183 50 30 ABEARO C[NH2+]CC/C(N)=N/O 66111297 343409199 /nfs/dbraw/zinc/40/91/99/343409199.db2.gz PHRUWATXNWJXMZ-UHFFFAOYSA-N 1 0 117.152 -0.658 50 30 ABEARO CC(C)(C)[C@H]([NH3+])C(=O)NO 69635487 343428891 /nfs/dbraw/zinc/42/88/91/343428891.db2.gz DJJLOGJZDJEWQU-SCSAIBSYSA-N 1 0 146.190 -0.135 50 30 ABEARO C[C@@H](C[NH3+])/C(N)=N/O 70559703 343490667 /nfs/dbraw/zinc/49/06/67/343490667.db2.gz NRGNZCHOILLCNW-VKHMYHEASA-N 1 0 117.152 -0.672 50 30 ABEARO C[C@@H]([NH3+])C/C(N)=N/O 70559702 343490823 /nfs/dbraw/zinc/49/08/23/343490823.db2.gz DEHWGLHBJIDNSE-GSVOUGTGSA-N 1 0 117.152 -0.530 50 30 ABEARO C[C@H](C[NH3+])/C(N)=N/O 70559704 343490906 /nfs/dbraw/zinc/49/09/06/343490906.db2.gz NRGNZCHOILLCNW-GSVOUGTGSA-N 1 0 117.152 -0.672 50 30 ABEARO C[NH2+][C@H](C)C/C(N)=N\O 70603428 343501652 /nfs/dbraw/zinc/50/16/52/343501652.db2.gz CSUXTZGNDUZGNF-SCSAIBSYSA-N 1 0 131.179 -0.269 50 30 ABEARO C[NH2+]C[C@@H](C)/C(N)=N/O 70603426 343501668 /nfs/dbraw/zinc/50/16/68/343501668.db2.gz POECBSYGVLEUSN-SCSAIBSYSA-N 1 0 131.179 -0.412 50 30 ABEARO N/C(CCC[NH3+])=N\O 70603423 343501797 /nfs/dbraw/zinc/50/17/97/343501797.db2.gz YXAFRXCCWGNZFW-UHFFFAOYSA-N 1 0 117.152 -0.528 50 30 ABEARO CC[C@H]([NH3+])C/C(N)=N\O 70603417 343501926 /nfs/dbraw/zinc/50/19/26/343501926.db2.gz DNQNQCLRWRMPES-BYPYZUCNSA-N 1 0 131.179 -0.140 50 30 ABEARO C[NH2+]C[C@H](C)/C(N)=N/O 70603425 343501998 /nfs/dbraw/zinc/50/19/98/343501998.db2.gz POECBSYGVLEUSN-BYPYZUCNSA-N 1 0 131.179 -0.412 50 30 ABEARO CC[C@@H]([NH3+])C/C(N)=N\O 70603418 343502021 /nfs/dbraw/zinc/50/20/21/343502021.db2.gz DNQNQCLRWRMPES-SCSAIBSYSA-N 1 0 131.179 -0.140 50 30 ABEARO C[NH2+][C@@H](C)C/C(N)=N\O 70603427 343502067 /nfs/dbraw/zinc/50/20/67/343502067.db2.gz CSUXTZGNDUZGNF-BYPYZUCNSA-N 1 0 131.179 -0.269 50 30 ABEARO CN[NH+]=C(C)N 72266326 343567905 /nfs/dbraw/zinc/56/79/05/343567905.db2.gz DCSHJYJZDMEKSG-UHFFFAOYSA-N 1 0 87.126 -0.502 50 30 ABEARO C[N+](C)(C)CC=O 100015771 343708835 /nfs/dbraw/zinc/70/88/35/343708835.db2.gz SXKNCCSPZDCRFD-UHFFFAOYSA-N 1 0 102.157 -0.109 50 30 endogenous,in-man ABEARO CN(C)C=[NH+]c1cc(=O)[nH]c(=O)n1C 100438948 343716916 /nfs/dbraw/zinc/71/69/16/343716916.db2.gz LKFHXQQCMWXMLN-WEVVVXLNSA-N 1 0 196.210 -0.705 50 30 ABEARO CN(C)/C=N/C=[N+](C)C 100642395 343719226 /nfs/dbraw/zinc/71/92/26/343719226.db2.gz JJGJHEBEAKCISL-UHFFFAOYSA-N 1 0 128.199 -0.123 50 30 in-vitro ABEARO C#CCOCCOCC[NH2+]C 145335993 344032844 /nfs/dbraw/zinc/03/28/44/344032844.db2.gz XZTAFUAQYHXUMA-UHFFFAOYSA-N 1 0 157.213 -0.128 50 30 ABEARO CC(C)(C)[C@@H]([NH3+])C(=O)NO 156232785 344082312 /nfs/dbraw/zinc/08/23/12/344082312.db2.gz DJJLOGJZDJEWQU-BYPYZUCNSA-N 1 0 146.190 -0.135 50 30 ABEARO N#C[C@@H]1CC(F)(F)CN1C(=O)C[NH3+] 169122329 344346453 /nfs/dbraw/zinc/34/64/53/344346453.db2.gz ODLIQCDOZZZLSR-YFKPBYRVSA-N 1 0 189.165 -0.295 50 30 ABEARO C#CC(O)(C#C)C1CC[NH2+]CC1 224682866 344472140 /nfs/dbraw/zinc/47/21/40/344472140.db2.gz OZDSVJHEGDGVFD-UHFFFAOYSA-N 1 0 163.220 -0.017 50 30 in-vitro ABEARO C[N@@+]12CCC[C@@H]1C(=O)NCC2 247637464 344826364 /nfs/dbraw/zinc/82/63/64/344826364.db2.gz FFSFIZDBYQDIQD-XCBNKYQSSA-O 1 0 155.221 -0.275 50 30 ABEARO C[N@@+]12CCC[C@H]1C(=O)NCC2 247637468 344826424 /nfs/dbraw/zinc/82/64/24/344826424.db2.gz FFSFIZDBYQDIQD-XVKPBYJWSA-O 1 0 155.221 -0.275 50 30 ABEARO C[N@+]12CCC[C@@H]1C(=O)NCC2 247637457 344826494 /nfs/dbraw/zinc/82/64/94/344826494.db2.gz FFSFIZDBYQDIQD-GMSGAONNSA-O 1 0 155.221 -0.275 50 30 ABEARO C[N@+]12CCC[C@H]1C(=O)NCC2 247637460 344826504 /nfs/dbraw/zinc/82/65/04/344826504.db2.gz FFSFIZDBYQDIQD-OIBJUYFYSA-O 1 0 155.221 -0.275 50 30 ABEARO C[N@+]12CCC[C@H]1CNC(=O)C2 257356474 344942152 /nfs/dbraw/zinc/94/21/52/344942152.db2.gz IGUKAURFQKXGPG-OIBJUYFYSA-O 1 0 155.221 -0.275 50 30 ABEARO C[N@+]12CCC[C@@H]1CNC(=O)C2 257356473 344942155 /nfs/dbraw/zinc/94/21/55/344942155.db2.gz IGUKAURFQKXGPG-GMSGAONNSA-O 1 0 155.221 -0.275 50 30 ABEARO CC(C)C[C@@H]([NH3+])C(=O)NO 403009 351279043 /nfs/dbraw/zinc/27/90/43/351279043.db2.gz UJJHPFLWSVFLBE-RXMQYKEDSA-N 1 0 146.190 -0.135 50 30 ABEARO CCOc1ccc[n+](CC(N)=O)c1 3130256 351316964 /nfs/dbraw/zinc/31/69/64/351316964.db2.gz ALTCVRSBPADAEN-UHFFFAOYSA-O 1 0 181.215 -0.142 50 30 ABEARO CC(C)N=NC(N)=[NH2+] 5186023 351340501 /nfs/dbraw/zinc/34/05/01/351340501.db2.gz HAHCPVYIYQRMBZ-UHFFFAOYSA-N 1 0 114.152 -0.344 50 30 ABEARO CC(C)C(N)=[NH+]N 6364163 351351470 /nfs/dbraw/zinc/35/14/70/351351470.db2.gz XKFHSCRGOBBOJU-UHFFFAOYSA-N 1 0 101.153 -0.127 50 30 ABEARO C#CCC[NH2+]C1COC1 69769389 351598021 /nfs/dbraw/zinc/59/80/21/351598021.db2.gz NOOGOFXIJNDWRH-UHFFFAOYSA-N 1 0 125.171 -0.002 50 30 ABEARO C#CC[C@H](O)CC[NH3+] 130381099 351734937 /nfs/dbraw/zinc/73/49/37/351734937.db2.gz VVVAIYAOAOPWIY-LURJTMIESA-N 1 0 113.160 -0.281 50 30 in-vitro ABEARO C#CC[C@@H](O)CC[NH3+] 130381279 351734972 /nfs/dbraw/zinc/73/49/72/351734972.db2.gz VVVAIYAOAOPWIY-ZCFIWIBFSA-N 1 0 113.160 -0.281 50 30 in-vitro ABEARO CS(=O)(=O)OC[C@@H]1CCC[NH2+]1 145661131 351748130 /nfs/dbraw/zinc/74/81/30/351748130.db2.gz AIJZAVVGTBMMMB-LURJTMIESA-N 1 0 179.241 -0.285 50 30 ABEARO C=C(C)CNC1=[NH+]CC(O)CN1 521396858 352162843 /nfs/dbraw/zinc/16/28/43/352162843.db2.gz RREUXXBEHYDDOV-UHFFFAOYSA-N 1 0 169.228 -0.528 50 30 ABEARO C[NH+]1CCN(CC#N)CC1 19430115 371627083 /nfs/dbraw/zinc/62/70/83/371627083.db2.gz XCUQQNRWWCWVOP-UHFFFAOYSA-N 1 0 139.202 -0.243 50 30 in-vitro ABEARO N#CC[C@]1(O)CC[NH2+]C1 85877985 371652015 /nfs/dbraw/zinc/65/20/15/371652015.db2.gz MYOSZROWDDDPJT-LURJTMIESA-N 1 0 126.159 -0.376 50 30 ABEARO N#CC1(N2CC[NH2+]CC2)COC1 87597464 371653335 /nfs/dbraw/zinc/65/33/35/371653335.db2.gz QMJYJPKZXRZHKY-UHFFFAOYSA-N 1 0 167.212 -0.816 50 30 ABEARO C[NH2+]CCOS(C)(=O)=O 146222270 371664314 /nfs/dbraw/zinc/66/43/14/371664314.db2.gz GWSPYRJSKCWHSW-UHFFFAOYSA-N 1 0 153.203 -0.818 50 30 ABEARO C[N+](C)(C)CC(N)=O 1788405 375285501 /nfs/dbraw/zinc/28/55/01/375285501.db2.gz HBKZNPWQDQRMOV-UHFFFAOYSA-O 1 0 117.172 -0.822 50 30 biogenic ABEARO C[N+](C)(C)CCCNC(=O)/C=N\O 1831767 375285723 /nfs/dbraw/zinc/28/57/23/375285723.db2.gz RBFXDVBYKLUIIF-UHFFFAOYSA-O 1 0 188.251 -0.341 50 30 ABEARO CC12CN3CC(C[N@H+](C3)C1)/C2=N\N 100326801 629680733 /nfs/dbraw/zinc/68/07/33/629680733.db2.gz CBEYKRHVECVFFR-DHZHZOJOSA-N 1 0 180.255 -0.474 50 30 ABEARO C=C1COC[C@@H]1[NH3+] 950757231 631155922 /nfs/dbraw/zinc/15/59/22/631155922.db2.gz IVDIRHIPXFSYRL-YFKPBYRVSA-N 1 0 99.133 -0.100 50 30 ABEARO C=C1COC[C@H]1[NH3+] 950757230 631156240 /nfs/dbraw/zinc/15/62/40/631156240.db2.gz IVDIRHIPXFSYRL-RXMQYKEDSA-N 1 0 99.133 -0.100 50 30 ABEARO CS(=O)(=O)OC[C@H]1CCC[NH2+]1 82006252 525230494 /nfs/dbraw/zinc/23/04/94/525230494.db2.gz AIJZAVVGTBMMMB-ZCFIWIBFSA-N 1 0 179.241 -0.285 50 30 ABEARO CC#CC[C@H]([NH3+])CO 70884454 526385048 /nfs/dbraw/zinc/38/50/48/526385048.db2.gz SCELGGPWOLAFFS-LURJTMIESA-N 1 0 113.160 -0.281 50 30 ABEARO CC#CC[C@@H]([NH3+])CO 70884457 526385186 /nfs/dbraw/zinc/38/51/86/526385186.db2.gz SCELGGPWOLAFFS-ZCFIWIBFSA-N 1 0 113.160 -0.281 50 30 ABEARO C#CC(=O)N1C[C@@H]2C[NH2+]C[C@@H]2C1 85282836 537913611 /nfs/dbraw/zinc/91/36/11/537913611.db2.gz ZJXVDAIIIUZUMM-OCAPTIKFSA-N 1 0 164.208 -0.703 50 30 ABEARO N/C(=N/O)[C@H]1C[N@@H+]2CCC[C@H]2CO1 85791617 537914083 /nfs/dbraw/zinc/91/40/83/537914083.db2.gz NUJDTUCTLNPQAS-NKWVEPMBSA-N 1 0 185.227 -0.404 50 30 ABEARO C#C[C@H]1CC[NH2+]1 146979242 537998914 /nfs/dbraw/zinc/99/89/14/537998914.db2.gz ZZDARAJSBNOCGZ-YFKPBYRVSA-N 1 0 81.118 -0.019 50 30 ABEARO C#C[C@@H]1CC[NH2+]1 146979063 538000591 /nfs/dbraw/zinc/00/05/91/538000591.db2.gz ZZDARAJSBNOCGZ-RXMQYKEDSA-N 1 0 81.118 -0.019 50 30 ABEARO C#CCN1CC[NH+](CCOC)CC1 669372380 538442562 /nfs/dbraw/zinc/44/25/62/538442562.db2.gz OYLQIABZAJZKDH-UHFFFAOYSA-N 1 0 182.267 -0.116 50 30 ABEARO CC[NH2+]CC/C(N)=N/O 66111296 572685916 /nfs/dbraw/zinc/68/59/16/572685916.db2.gz FHXXECGLPQHEDH-UHFFFAOYSA-N 1 0 131.179 -0.268 50 30 ABEARO COCC[NH2+]CC/C(N)=N/O 66111295 572686359 /nfs/dbraw/zinc/68/63/59/572686359.db2.gz JKFKGJMWUXDCRI-UHFFFAOYSA-N 1 0 161.205 -0.641 50 30 ABEARO CC[NH2+]C[C@@H](C)/C(N)=N/O 70603490 572707427 /nfs/dbraw/zinc/70/74/27/572707427.db2.gz QGPZFPDUFCKJEV-RXMQYKEDSA-N 1 0 145.206 -0.022 50 30 ABEARO CC[NH2+]C[C@H](C)/C(N)=N/O 70603491 572708083 /nfs/dbraw/zinc/70/80/83/572708083.db2.gz QGPZFPDUFCKJEV-YFKPBYRVSA-N 1 0 145.206 -0.022 50 30 ABEARO N/C(CC[NH2+]C1CC1)=N\O 70603447 572708743 /nfs/dbraw/zinc/70/87/43/572708743.db2.gz HKJNEXOWMNURTR-UHFFFAOYSA-N 1 0 143.190 -0.125 50 30 ABEARO C#CCOCCC[NH3+] 55346110 572775865 /nfs/dbraw/zinc/77/58/65/572775865.db2.gz LISPQCAYQQEBAS-UHFFFAOYSA-N 1 0 113.160 -0.015 50 30 ABEARO