smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)C[NH2+]CCC/C(N)=[NH+]/O 70604559 571682239 /nfs/dbraw/zinc/68/22/39/571682239.db2.gz LLXOKASSKPHUEF-UHFFFAOYSA-N 2 2 174.204 -1.412 10 30 AAEELP CNC(=O)C[NH2+]CCC/C(N)=[NH+]/O 70605091 571682943 /nfs/dbraw/zinc/68/29/43/571682943.db2.gz APGJVJMWDQTRNZ-UHFFFAOYSA-N 2 2 188.231 -1.151 10 30 AAEELP NC(=O)C[NH2+]CCCC/C(N)=[NH+]/O 70604549 571683695 /nfs/dbraw/zinc/68/36/95/571683695.db2.gz KNYIZOFIRRXUSM-UHFFFAOYSA-N 2 2 188.231 -1.022 10 30 AAEELP NC(=O)CC[NH2+]CCC/C(N)=[NH+]/O 70605607 571685101 /nfs/dbraw/zinc/68/51/01/571685101.db2.gz IJVOAASGYMSUAM-UHFFFAOYSA-N 2 2 188.231 -1.022 10 30 AAEELP C[C@H]([NH2+]CCC/C(N)=[NH+]/O)C(N)=O 70605632 571685308 /nfs/dbraw/zinc/68/53/08/571685308.db2.gz OQEYULOGPIPNFQ-YFKPBYRVSA-N 2 2 188.231 -1.024 10 30 AAEELP C[C@@H]([NH2+]CCC/C(N)=[NH+]/O)C(N)=O 70605633 571685861 /nfs/dbraw/zinc/68/58/61/571685861.db2.gz OQEYULOGPIPNFQ-RXMQYKEDSA-N 2 2 188.231 -1.024 10 30 AAEELP C=C(C[NH2+]C)C[NH+]1C[C@H](O)[C@@H](O)C1 234365406 571794348 /nfs/dbraw/zinc/79/43/48/571794348.db2.gz JUGNKMCTZMGCOE-IUCAKERBSA-N 2 2 186.255 -1.201 10 30 AAEELP C=C(C[NH2+]C)C[NH+]1C[C@@H](O)[C@H](O)C1 234365298 571794442 /nfs/dbraw/zinc/79/44/42/571794442.db2.gz JUGNKMCTZMGCOE-RKDXNWHRSA-N 2 2 186.255 -1.201 10 30 AAEELP [NH3+]CC[C@@H]([NH3+])C(=O)NO 104586983 571921397 /nfs/dbraw/zinc/92/13/97/571921397.db2.gz MJLHASXTPBITAC-GSVOUGTGSA-N 2 2 133.151 -1.832 10 30 AAEELP [NH3+]CC[C@H]([NH3+])C(=O)NO 104586979 571921699 /nfs/dbraw/zinc/92/16/99/571921699.db2.gz MJLHASXTPBITAC-VKHMYHEASA-N 2 2 133.151 -1.832 10 30 AAEELP CC#CC[NH2+][C@H](C[NH3+])CC(N)=O 167801095 571937403 /nfs/dbraw/zinc/93/74/03/571937403.db2.gz MILHGFJJKVHBKO-ZETCQYMHSA-N 2 2 169.228 -1.198 10 30 AAEELP CC#CC[NH2+][C@@H](C[NH3+])CC(N)=O 167801188 571937530 /nfs/dbraw/zinc/93/75/30/571937530.db2.gz MILHGFJJKVHBKO-SSDOTTSWSA-N 2 2 169.228 -1.198 10 30 AAEELP COCC[N@H+](C)CCNC(N)=[NH+]N 82955819 572183869 /nfs/dbraw/zinc/18/38/69/572183869.db2.gz AUKFJLKJHZHXJB-UHFFFAOYSA-N 2 2 189.263 -1.657 10 30 AAEELP COCC[N@@H+](C)CCNC(N)=[NH+]N 82955819 572183871 /nfs/dbraw/zinc/18/38/71/572183871.db2.gz AUKFJLKJHZHXJB-UHFFFAOYSA-N 2 2 189.263 -1.657 10 30 AAEELP COCC1=NN=C2SC(C[NH3+])=[N+]=[N+]12 725711990 572226104 /nfs/dbraw/zinc/22/61/04/572226104.db2.gz LYUDOXGSMZLEGZ-UHFFFAOYSA-N 3 2 199.239 -1.035 10 30 AAEELP N/C(CCC[NH2+]C(CO)CO)=[NH+]/O 83695770 572380961 /nfs/dbraw/zinc/38/09/61/572380961.db2.gz BYVYHPTWALYVGU-UHFFFAOYSA-N 2 2 191.231 -1.544 10 30 AAEELP COC(=O)[C@H]([NH3+])CO[NH+]=C(N)N 238800202 572437206 /nfs/dbraw/zinc/43/72/06/572437206.db2.gz CTZCQJGBEFYJGE-GSVOUGTGSA-N 2 2 176.176 -2.308 10 30 AAEELP CCOC(=O)[C@H]([NH3+])CO[NH+]=C(N)N 238253869 572460684 /nfs/dbraw/zinc/46/06/84/572460684.db2.gz BDRCMDOOJCYAOU-SCSAIBSYSA-N 2 2 190.203 -1.918 10 30 AAEELP COC(=O)[C@@H]([NH3+])CO[NH+]=C(N)N 238363700 572626464 /nfs/dbraw/zinc/62/64/64/572626464.db2.gz CTZCQJGBEFYJGE-VKHMYHEASA-N 2 2 176.176 -2.308 10 30 AAEELP C#CC[C@@H]([NH3+])C(=O)NC1C[NH+](C)C1 307624877 572659402 /nfs/dbraw/zinc/65/94/02/572659402.db2.gz JASHAOHDROQWQP-MRVPVSSYSA-N 2 2 181.239 -1.233 10 30 AAEELP N/C(CCC[NH2+]C[C@H](O)CO)=[NH+]/O 85249664 572710153 /nfs/dbraw/zinc/71/01/53/572710153.db2.gz ZMXGZMQGXWQAIE-LURJTMIESA-N 2 2 191.231 -1.544 10 30 AAEELP N/C(CCC[NH2+]C[C@@H](O)CO)=[NH+]/O 85249666 572711292 /nfs/dbraw/zinc/71/12/92/572711292.db2.gz ZMXGZMQGXWQAIE-ZCFIWIBFSA-N 2 2 191.231 -1.544 10 30 AAEELP C[NH2+]CC[N@H+](C)CCC(=O)ONN 85497199 572756389 /nfs/dbraw/zinc/75/63/89/572756389.db2.gz LVXBSUUIAAWKTO-UHFFFAOYSA-N 2 2 190.247 -1.551 10 30 AAEELP C[NH2+]CC[N@@H+](C)CCC(=O)ONN 85497199 572756395 /nfs/dbraw/zinc/75/63/95/572756395.db2.gz LVXBSUUIAAWKTO-UHFFFAOYSA-N 2 2 190.247 -1.551 10 30 AAEELP C#CC[NH2+][C@H](C[NH3+])CC(N)=O 85623176 572774318 /nfs/dbraw/zinc/77/43/18/572774318.db2.gz KZDGSVCSZDYZIK-LURJTMIESA-N 2 2 155.201 -1.588 10 30 AAEELP C#CC[NH2+][C@@H](C[NH3+])CC(N)=O 85623178 572776016 /nfs/dbraw/zinc/77/60/16/572776016.db2.gz KZDGSVCSZDYZIK-ZCFIWIBFSA-N 2 2 155.201 -1.588 10 30 AAEELP C=CC[NH2+][C@@H](C[NH3+])CC(N)=O 85623183 572775045 /nfs/dbraw/zinc/77/50/45/572775045.db2.gz RUGZQIFYAYXZFS-ZCFIWIBFSA-N 2 2 157.217 -1.035 10 30 AAEELP C=CC[NH2+][C@H](C[NH3+])CC(N)=O 85623180 572776215 /nfs/dbraw/zinc/77/62/15/572776215.db2.gz RUGZQIFYAYXZFS-LURJTMIESA-N 2 2 157.217 -1.035 10 30 AAEELP C#CC[NH2+][C@H](C[NH3+])CC(=O)NC 85624137 572780112 /nfs/dbraw/zinc/78/01/12/572780112.db2.gz UUUWFMOYRXWNGS-ZETCQYMHSA-N 2 2 169.228 -1.327 10 30 AAEELP N#C[C@@H](OC=[NH2+])C(=O)NC(=O)CC[NH3+] 238551618 572788249 /nfs/dbraw/zinc/78/82/49/572788249.db2.gz JEQDLBUQPXKHQH-RXMQYKEDSA-N 2 2 198.182 -1.506 10 30 AAEELP N#C[C@H](OC=[NH2+])C(=O)NC(=O)CC[NH3+] 238551600 572791405 /nfs/dbraw/zinc/79/14/05/572791405.db2.gz JEQDLBUQPXKHQH-YFKPBYRVSA-N 2 2 198.182 -1.506 10 30 AAEELP C[N@H+]1CCn2c(cnc2C(N)=[NH+]N)C1 75851577 572900965 /nfs/dbraw/zinc/90/09/65/572900965.db2.gz DELWPQFGJSQWQR-UHFFFAOYSA-N 2 2 194.242 -1.093 10 30 AAEELP NC(=[NH2+])NC(=O)C[NH3+] 104585878 573038441 /nfs/dbraw/zinc/03/84/41/573038441.db2.gz YSZKZHPRKFLCTO-UHFFFAOYSA-N 2 2 116.124 -2.255 10 30 AAEELP [NH3+]CC(C[NH3+])(C[NH3+])CS 104589641 573045573 /nfs/dbraw/zinc/04/55/73/573045573.db2.gz GPTIUUYTMXTJFA-UHFFFAOYSA-N 3 2 149.263 -1.221 10 30 AAEELP N#CCNCC[NH2+]CC[NH3+] 104594912 573054044 /nfs/dbraw/zinc/05/40/44/573054044.db2.gz BZWKPZZJPMEIEB-UHFFFAOYSA-N 2 2 142.206 -1.352 10 30 AAEELP C#CCON=C(C[NH3+])C[NH3+] 104596110 573054085 /nfs/dbraw/zinc/05/40/85/573054085.db2.gz LAULUBPBLZAGKC-UHFFFAOYSA-N 2 2 141.174 -1.090 10 30 AAEELP [NH3+]C/C=[NH+]/CC[NH3+] 104634389 573099107 /nfs/dbraw/zinc/09/91/07/573099107.db2.gz GQNSUZINXYKBSA-XVNBXDOJSA-N 3 2 101.153 -1.025 10 30 AAEELP [NH3+]CC(C[NH3+])=NO 104658211 573132527 /nfs/dbraw/zinc/13/25/27/573132527.db2.gz FKHSJMNNAIFBAP-UHFFFAOYSA-N 2 2 103.125 -1.266 10 30 AAEELP C[N@@H+]1CCO[C@H](CNC(N)=[NH+]N)C1 85791118 573142538 /nfs/dbraw/zinc/14/25/38/573142538.db2.gz IYVNSTDJLODHQT-ZCFIWIBFSA-N 2 2 187.247 -1.905 10 30 AAEELP C[N@H+]1CCO[C@H](CNC(N)=[NH+]N)C1 85791118 573142544 /nfs/dbraw/zinc/14/25/44/573142544.db2.gz IYVNSTDJLODHQT-ZCFIWIBFSA-N 2 2 187.247 -1.905 10 30 AAEELP C[N@@H+]1CCO[C@@H](CNC(N)=[NH+]N)C1 85791119 573142575 /nfs/dbraw/zinc/14/25/75/573142575.db2.gz IYVNSTDJLODHQT-LURJTMIESA-N 2 2 187.247 -1.905 10 30 AAEELP C[N@H+]1CCO[C@@H](CNC(N)=[NH+]N)C1 85791119 573142580 /nfs/dbraw/zinc/14/25/80/573142580.db2.gz IYVNSTDJLODHQT-LURJTMIESA-N 2 2 187.247 -1.905 10 30 AAEELP C[N@@H+]1CCO[C@@H](CN/C(N)=[NH+]/O)C1 85791429 573147672 /nfs/dbraw/zinc/14/76/72/573147672.db2.gz GZNQNANNJWEEEO-LURJTMIESA-N 2 2 188.231 -1.390 10 30 AAEELP C[N@H+]1CCO[C@@H](CN/C(N)=[NH+]/O)C1 85791429 573147678 /nfs/dbraw/zinc/14/76/78/573147678.db2.gz GZNQNANNJWEEEO-LURJTMIESA-N 2 2 188.231 -1.390 10 30 AAEELP C[N@H+]1CCO[C@@H](C(N)=[NH+]N)C1 85800881 573147888 /nfs/dbraw/zinc/14/78/88/573147888.db2.gz MQJYNDIMCFZDPV-RXMQYKEDSA-N 2 2 158.205 -1.452 10 30 AAEELP C[N@H+]1CCO[C@H](C(N)=[NH+]N)C1 85800876 573148986 /nfs/dbraw/zinc/14/89/86/573148986.db2.gz MQJYNDIMCFZDPV-YFKPBYRVSA-N 2 2 158.205 -1.452 10 30 AAEELP C[N@@H+]1CCO[C@H](CN/C(N)=[NH+]/O)C1 85791426 573149452 /nfs/dbraw/zinc/14/94/52/573149452.db2.gz GZNQNANNJWEEEO-ZCFIWIBFSA-N 2 2 188.231 -1.390 10 30 AAEELP C[N@H+]1CCO[C@H](CN/C(N)=[NH+]/O)C1 85791426 573149459 /nfs/dbraw/zinc/14/94/59/573149459.db2.gz GZNQNANNJWEEEO-ZCFIWIBFSA-N 2 2 188.231 -1.390 10 30 AAEELP NC=[NH+]NC=[NH2+] 115156430 573159562 /nfs/dbraw/zinc/15/95/62/573159562.db2.gz SYDHXCIYUKJNJP-UHFFFAOYSA-N 2 2 86.098 -1.125 10 30 AAEELP C[N@@H+]1CCC[C@H](NC(N)=[NH+]N)C1 82955596 573321153 /nfs/dbraw/zinc/32/11/53/573321153.db2.gz LRBZZLRQMOWRGF-LURJTMIESA-N 2 2 171.248 -1.141 10 30 AAEELP C[N@H+]1CCC[C@H](NC(N)=[NH+]N)C1 82955596 573321160 /nfs/dbraw/zinc/32/11/60/573321160.db2.gz LRBZZLRQMOWRGF-LURJTMIESA-N 2 2 171.248 -1.141 10 30 AAEELP C#CCNC(=O)[C@@H](C)[NH2+]CC[NH3+] 50523227 573438991 /nfs/dbraw/zinc/43/89/91/573438991.db2.gz JVUYXVUZXITSKT-SSDOTTSWSA-N 2 2 169.228 -1.327 10 30 AAEELP N#CCNC(=O)C[NH2+]CC[NH3+] 50523093 573440953 /nfs/dbraw/zinc/44/09/53/573440953.db2.gz COKHNUUHNHVRSC-UHFFFAOYSA-N 2 2 156.189 -1.826 10 30 AAEELP N[NH+]=C(N)NCc1c[nH+]c[nH]1 84081373 573759850 /nfs/dbraw/zinc/75/98/50/573759850.db2.gz DHSUDMWFJSVIGS-UHFFFAOYSA-N 2 2 154.177 -1.312 10 30 AAEELP C#CC[N@@H+](C)CC(=O)N1CC[NH2+]CC1 38031363 166018805 /nfs/dbraw/zinc/01/88/05/166018805.db2.gz OVJVNNWKZXSPCB-UHFFFAOYSA-N 2 2 195.266 -1.017 10 30 AAEELP C#CC[N@H+](C)CC(=O)N1CC[NH2+]CC1 38031363 166018808 /nfs/dbraw/zinc/01/88/08/166018808.db2.gz OVJVNNWKZXSPCB-UHFFFAOYSA-N 2 2 195.266 -1.017 10 30 AAEELP N#CCCNC(=O)C[NH2+]CC[NH3+] 50523092 169094105 /nfs/dbraw/zinc/09/41/05/169094105.db2.gz OINSUQVQWKENSD-UHFFFAOYSA-N 2 2 170.216 -1.435 10 30 AAEELP N#CCNC(=O)C[N@H+]1CC[C@@H](C[NH3+])C1 50248216 169096855 /nfs/dbraw/zinc/09/68/55/169096855.db2.gz APWBJMDLNBVDJT-QMMMGPOBSA-N 2 2 196.254 -1.093 10 30 AAEELP N#CCNC(=O)C[N@@H+]1CC[C@@H](C[NH3+])C1 50248216 169096856 /nfs/dbraw/zinc/09/68/56/169096856.db2.gz APWBJMDLNBVDJT-QMMMGPOBSA-N 2 2 196.254 -1.093 10 30 AAEELP N#CCNC(=O)C[N@H+]1CC[C@H](C[NH3+])C1 50248218 169097648 /nfs/dbraw/zinc/09/76/48/169097648.db2.gz APWBJMDLNBVDJT-MRVPVSSYSA-N 2 2 196.254 -1.093 10 30 AAEELP N#CCNC(=O)C[N@@H+]1CC[C@H](C[NH3+])C1 50248218 169097649 /nfs/dbraw/zinc/09/76/49/169097649.db2.gz APWBJMDLNBVDJT-MRVPVSSYSA-N 2 2 196.254 -1.093 10 30 AAEELP NC(=[NH2+])NC(=[NH2+])NCCc1c[nH]cn1 39039249 169167636 /nfs/dbraw/zinc/16/76/36/169167636.db2.gz GCSLOCMYFZCNGF-UHFFFAOYSA-N 2 2 195.230 -1.460 10 30 AAEELP NC(=[NH2+])NC(=[NH2+])NCCc1c[nH]c[nH+]1 39039249 169167638 /nfs/dbraw/zinc/16/76/38/169167638.db2.gz GCSLOCMYFZCNGF-UHFFFAOYSA-N 3 2 195.230 -1.460 10 30 AAEELP NC(=[NH2+])NC(=[NH2+])NCCc1c[nH+]c[nH]1 39039249 169167640 /nfs/dbraw/zinc/16/76/40/169167640.db2.gz GCSLOCMYFZCNGF-UHFFFAOYSA-N 3 2 195.230 -1.460 10 30 AAEELP NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NO 5113859 169168261 /nfs/dbraw/zinc/16/82/61/169168261.db2.gz IXHTVNGQTIZAFS-BYPYZUCNSA-N 2 2 189.219 -2.127 10 30 in-vitro AAEELP [NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)NO 2028455 169247205 /nfs/dbraw/zinc/24/72/05/169247205.db2.gz PPWCINXVCQTKJR-YFKPBYRVSA-N 2 2 170.172 -1.215 10 30 AAEELP [NH3+][C@@H]1C[NH2+][C@H](C=O)C1 72266176 169256398 /nfs/dbraw/zinc/25/63/98/169256398.db2.gz MGZJPEYBWNQUHM-WHFBIAKZSA-N 2 2 114.148 -1.126 10 30 AAEELP [NH3+][C@@H]1C[NH2+][C@@H](C=O)C1 72266178 169257126 /nfs/dbraw/zinc/25/71/26/169257126.db2.gz MGZJPEYBWNQUHM-CRCLSJGQSA-N 2 2 114.148 -1.126 10 30 AAEELP [NH3+][C@H]1C[NH2+][C@@H](C=O)C1 72266179 169277013 /nfs/dbraw/zinc/27/70/13/169277013.db2.gz MGZJPEYBWNQUHM-RFZPGFLSSA-N 2 2 114.148 -1.126 10 30 AAEELP [NH3+][C@H]1C[NH2+][C@H](C=O)C1 72266177 169277640 /nfs/dbraw/zinc/27/76/40/169277640.db2.gz MGZJPEYBWNQUHM-UHNVWZDZSA-N 2 2 114.148 -1.126 10 30 AAEELP C#CC[NH+]1CCN(C(=O)C[NH2+]C)CC1 37822798 171039325 /nfs/dbraw/zinc/03/93/25/171039325.db2.gz CRUDFXMLVFXZAY-UHFFFAOYSA-N 2 2 195.266 -1.017 10 30 AAEELP C[NH+](C)CC(=O)NC(N)=[NH2+] 39079297 171073406 /nfs/dbraw/zinc/07/34/06/171073406.db2.gz WUWSSNMATXNPNU-UHFFFAOYSA-N 2 2 144.178 -1.652 10 30 AAEELP C#CC[NH+]1CCN(C(=O)C[NH3+])CC1 37822761 171153571 /nfs/dbraw/zinc/15/35/71/171153571.db2.gz HHJYFQFQGOHHOD-UHFFFAOYSA-N 2 2 181.239 -1.278 10 30 AAEELP CNC(=[NH+]N)N1CC[NH+](C)CC1 164634388 344248257 /nfs/dbraw/zinc/24/82/57/344248257.db2.gz FDYLVZWYLWSNAZ-UHFFFAOYSA-N 2 2 171.248 -1.317 10 30 AAEELP NC(=[NH2+])NC(=[NH2+])NCc1nn[nH]n1 215767452 344391874 /nfs/dbraw/zinc/39/18/74/344391874.db2.gz JRHXODGLMNBNMB-UHFFFAOYSA-N 2 2 183.179 -2.712 10 30 AAEELP C[NH+]1CCN(C(N)=[NH+]N)CC1 39081004 343196886 /nfs/dbraw/zinc/19/68/86/343196886.db2.gz DKNMXBGUOFVDNA-UHFFFAOYSA-N 2 2 157.221 -1.578 10 30 AAEELP C[NH+]1CCN(N/C(N)=[NH+]/O)CC1 150307876 344079735 /nfs/dbraw/zinc/07/97/35/344079735.db2.gz JSSCJPVFRFKXQP-UHFFFAOYSA-N 2 2 173.220 -1.558 10 30 AAEELP CNC(NCc1c[nH+]c[nH]1)=[NH+]N 164739035 344250934 /nfs/dbraw/zinc/25/09/34/344250934.db2.gz GLUZXXFNNMOGNE-UHFFFAOYSA-N 2 2 168.204 -1.052 10 30 AAEELP C[N@@H+]1CCC[C@@H]1CNC(N)=[NH+]N 226060237 344491142 /nfs/dbraw/zinc/49/11/42/344491142.db2.gz AHFONKNEQPAGGT-ZCFIWIBFSA-N 2 2 171.248 -1.141 10 30 AAEELP C[N@H+]1CCC[C@@H]1CNC(N)=[NH+]N 226060237 344491145 /nfs/dbraw/zinc/49/11/45/344491145.db2.gz AHFONKNEQPAGGT-ZCFIWIBFSA-N 2 2 171.248 -1.141 10 30 AAEELP C[C@H]1C[N@H+](C)CCN1C(N)=[NH+]N 235572817 344756391 /nfs/dbraw/zinc/75/63/91/344756391.db2.gz FPWCUDAYJIKRPQ-LURJTMIESA-N 2 2 171.248 -1.189 10 30 AAEELP C[C@H]1C[N@@H+](C)CCN1C(N)=[NH+]N 235572817 344756392 /nfs/dbraw/zinc/75/63/92/344756392.db2.gz FPWCUDAYJIKRPQ-LURJTMIESA-N 2 2 171.248 -1.189 10 30 AAEELP C#CC[N@H+]1CC[NH2+]C[C@@H](O)C1 306491150 345363491 /nfs/dbraw/zinc/36/34/91/345363491.db2.gz NGWAYLFCZZZLCD-MRVPVSSYSA-N 2 2 154.213 -1.114 10 30 AAEELP C#CC[N@@H+]1CC[NH2+]C[C@@H](O)C1 306491150 345363493 /nfs/dbraw/zinc/36/34/93/345363493.db2.gz NGWAYLFCZZZLCD-MRVPVSSYSA-N 2 2 154.213 -1.114 10 30 AAEELP C#CC[N@H+]1CC[NH2+]C[C@H](O)C1 306491152 345363515 /nfs/dbraw/zinc/36/35/15/345363515.db2.gz NGWAYLFCZZZLCD-QMMMGPOBSA-N 2 2 154.213 -1.114 10 30 AAEELP C#CC[N@@H+]1CC[NH2+]C[C@H](O)C1 306491152 345363518 /nfs/dbraw/zinc/36/35/18/345363518.db2.gz NGWAYLFCZZZLCD-QMMMGPOBSA-N 2 2 154.213 -1.114 10 30 AAEELP C[NH+](C)C1CN(C(N)=[NH+]N)C1 306548245 345423208 /nfs/dbraw/zinc/42/32/08/345423208.db2.gz CPUJQNIALGVWRR-UHFFFAOYSA-N 2 2 157.221 -1.579 10 30 AAEELP CC(C)[NH+]1CC(NC(N)=[NH+]N)C1 307042180 345773525 /nfs/dbraw/zinc/77/35/25/345773525.db2.gz SBKGEJWMIOOUKA-UHFFFAOYSA-N 2 2 171.248 -1.143 10 30 AAEELP Cn1c[nH+]cc1CNC(N)=[NH+]N 307142191 345835833 /nfs/dbraw/zinc/83/58/33/345835833.db2.gz DSIBEINPLBMTGT-UHFFFAOYSA-N 2 2 168.204 -1.302 10 30 AAEELP C#CCC[NH2+][C@@H]1C[NH2+]C[C@H]1O 307167038 345859067 /nfs/dbraw/zinc/85/90/67/345859067.db2.gz QMUYZWFKTUITFA-HTQZYQBOSA-N 2 2 154.213 -1.068 10 30 AAEELP CNC(=[NH+]N)N1CC([NH+](C)C)C1 307230819 345907547 /nfs/dbraw/zinc/90/75/47/345907547.db2.gz DAOHCSXUHGUONM-UHFFFAOYSA-N 2 2 171.248 -1.319 10 30 AAEELP CNC(NCc1c[nH+]cn1C)=[NH+]N 307334589 345977859 /nfs/dbraw/zinc/97/78/59/345977859.db2.gz AYQURPUMOPDQBP-UHFFFAOYSA-N 2 2 182.231 -1.041 10 30 AAEELP C[NH+](C)C1CN(/C(N)=[NH+]/O)C1 307377170 346004210 /nfs/dbraw/zinc/00/42/10/346004210.db2.gz BZTIEVUAIJLMOO-UHFFFAOYSA-N 2 2 158.205 -1.064 10 30 AAEELP Cc1[nH+]c[nH]c1CNC(N)=[NH+]N 307586327 346130285 /nfs/dbraw/zinc/13/02/85/346130285.db2.gz POYJHDZDIKPSOR-UHFFFAOYSA-N 2 2 168.204 -1.004 10 30 AAEELP NC(=[NH2+])NC(=[NH2+])NCc1c[nH+]c[nH]1 215979080 375416966 /nfs/dbraw/zinc/41/69/66/375416966.db2.gz MUZXRVZQPDIBLA-UHFFFAOYSA-N 3 2 181.203 -1.502 10 30 AAEELP N[NH+]=C(N)N[C@@H]1C[NH+]2CCC1CC2 82955441 573324379 /nfs/dbraw/zinc/32/43/79/573324379.db2.gz WJJRXOVPICRVNJ-SSDOTTSWSA-N 2 2 183.259 -1.141 10 30 AAEELP Cn1cc[nH+]c1CCNC(N)=[NH+]N 82955594 573324868 /nfs/dbraw/zinc/32/48/68/573324868.db2.gz FTFVDGNYLSEHIU-UHFFFAOYSA-N 2 2 182.231 -1.259 10 30 AAEELP CC[NH+]1CCN(C(N)=[NH+]N)CC1 82955130 573325185 /nfs/dbraw/zinc/32/51/85/573325185.db2.gz BFRQKZYIVGJSJW-UHFFFAOYSA-N 2 2 171.248 -1.188 10 30 AAEELP N[NH+]=C(N)N[C@H]1C[NH+]2CCC1CC2 82955442 573325754 /nfs/dbraw/zinc/32/57/54/573325754.db2.gz WJJRXOVPICRVNJ-ZETCQYMHSA-N 2 2 183.259 -1.141 10 30 AAEELP C[C@H]1CN(C(N)=[NH+]N)CC[N@@H+]1C 82955922 573326511 /nfs/dbraw/zinc/32/65/11/573326511.db2.gz HQNDMDGYOBPNMB-LURJTMIESA-N 2 2 171.248 -1.189 10 30 AAEELP C[C@H]1CN(C(N)=[NH+]N)CC[N@H+]1C 82955922 573326517 /nfs/dbraw/zinc/32/65/17/573326517.db2.gz HQNDMDGYOBPNMB-LURJTMIESA-N 2 2 171.248 -1.189 10 30 AAEELP C[C@@H]1CN(C(N)=[NH+]N)CC[N@@H+]1C 82955921 573329097 /nfs/dbraw/zinc/32/90/97/573329097.db2.gz HQNDMDGYOBPNMB-ZCFIWIBFSA-N 2 2 171.248 -1.189 10 30 AAEELP C[C@@H]1CN(C(N)=[NH+]N)CC[N@H+]1C 82955921 573329101 /nfs/dbraw/zinc/32/91/01/573329101.db2.gz HQNDMDGYOBPNMB-ZCFIWIBFSA-N 2 2 171.248 -1.189 10 30 AAEELP N[NH+]=C(N)NCCc1c[nH]c[nH+]1 83611136 573570219 /nfs/dbraw/zinc/57/02/19/573570219.db2.gz NYPXUNPLBXSNRI-UHFFFAOYSA-N 2 2 168.204 -1.270 10 30 AAEELP N[NH+]=C(N)NCCc1c[nH+]c[nH]1 83611136 573570224 /nfs/dbraw/zinc/57/02/24/573570224.db2.gz NYPXUNPLBXSNRI-UHFFFAOYSA-N 2 2 168.204 -1.270 10 30 AAEELP CON=C(C[NH3+])C[NH3+] 104593653 573049891 /nfs/dbraw/zinc/04/98/91/573049891.db2.gz RUBLHBJHEAZIKN-UHFFFAOYSA-N 2 2 117.152 -1.094 10 30 AAEELP N#CC1(N2CC[NH2+]CC2)C[NH2+]C1 86161301 573276076 /nfs/dbraw/zinc/27/60/76/573276076.db2.gz POUMNGQHGRWQGO-UHFFFAOYSA-N 2 2 166.228 -1.243 10 30 AAEELP C#CC[NH2+][C@@H](C[NH3+])CC(=O)NC 85624140 572777826 /nfs/dbraw/zinc/77/78/26/572777826.db2.gz UUUWFMOYRXWNGS-SSDOTTSWSA-N 2 2 169.228 -1.327 10 30 AAEELP C#CCNC(=O)[C@H](C)[NH2+]CC[NH3+] 50523225 573445477 /nfs/dbraw/zinc/44/54/77/573445477.db2.gz JVUYXVUZXITSKT-ZETCQYMHSA-N 2 2 169.228 -1.327 10 30 AAEELP C[N@H+](CCNC(=[NH2+])NC(N)=[NH2+])C1CC1 215789860 573745551 /nfs/dbraw/zinc/74/55/51/573745551.db2.gz BDZCOHFHBSLKFI-UHFFFAOYSA-N 3 2 198.274 -1.331 10 30 AAEELP C[N@@H+](CCNC(=[NH2+])NC(N)=[NH2+])C1CC1 215789860 573745554 /nfs/dbraw/zinc/74/55/54/573745554.db2.gz BDZCOHFHBSLKFI-UHFFFAOYSA-N 3 2 198.274 -1.331 10 30 AAEELP