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(C)(C)[N@H+]1CCC[C@@H](C)C1 685950405 537828728 /nfs/dbraw/zinc/82/87/28/537828728.db2.gz OQYYFDSPCGSNOR-SNVBAGLBSA-N 1 1 165.280 2.130 10 30 AEEEMO C#CC(C)(C)[N@H+]1CCC[C@H](C)C1 685950404 537829290 /nfs/dbraw/zinc/82/92/90/537829290.db2.gz OQYYFDSPCGSNOR-JTQLQIEISA-N 1 1 165.280 2.130 10 30 AEEEMO C#CC(C)(C)[N@@H+]1C[C@@H](C)C[C@@H](C)C1 685950762 537829993 /nfs/dbraw/zinc/82/99/93/537829993.db2.gz YKTGPMOGQRSSET-PHIMTYICSA-N 1 1 179.307 2.376 10 30 AEEEMO C/C=C1\C[N@@H+](C(C)(C)C)CCC1=O 725246036 537895329 /nfs/dbraw/zinc/89/53/29/537895329.db2.gz QHPPZHMPYFPYAZ-WEVVVXLNSA-N 1 1 181.279 2.006 10 30 AEEEMO C/C=C1\C[N@H+](C(C)(C)C)CCC1=O 725246036 537895335 /nfs/dbraw/zinc/89/53/35/537895335.db2.gz QHPPZHMPYFPYAZ-WEVVVXLNSA-N 1 1 181.279 2.006 10 30 AEEEMO CCCCCCCn1c[nH+]c(N)c1 725248866 537904846 /nfs/dbraw/zinc/90/48/46/537904846.db2.gz JJZNGGQIOZIVQF-UHFFFAOYSA-N 1 1 181.283 2.436 10 30 AEEEMO C=CCCC[C@@H]([NH3+])C(=O)OC(C)(C)C 136865301 537990853 /nfs/dbraw/zinc/99/08/53/537990853.db2.gz XBCFNFUNDJUREB-SECBINFHSA-N 1 1 199.294 2.012 10 30 AEEEMO C=CCCC[C@H]([NH3+])C(=O)OC(C)(C)C 136865352 537991063 /nfs/dbraw/zinc/99/10/63/537991063.db2.gz XBCFNFUNDJUREB-VIFPVBQESA-N 1 1 199.294 2.012 10 30 AEEEMO C=C(C)CC[N@H+](C)CC1(O)CCCC1 164526432 538144838 /nfs/dbraw/zinc/14/48/38/538144838.db2.gz AFCWWXZEIGBNQI-UHFFFAOYSA-N 1 1 197.322 2.190 10 30 AEEEMO C=C(C)C[NH2+][C@@H](C)c1cscn1 167463836 538173025 /nfs/dbraw/zinc/17/30/25/538173025.db2.gz CKKAFRFMRTYTGE-QMMMGPOBSA-N 1 1 182.292 2.370 10 30 AEEEMO C=C(C)C[NH2+][C@H](C)c1cscn1 167463939 538173232 /nfs/dbraw/zinc/17/32/32/538173232.db2.gz CKKAFRFMRTYTGE-MRVPVSSYSA-N 1 1 182.292 2.370 10 30 AEEEMO C=CCCC[N@H+](C)C(C)C 222711831 538196613 /nfs/dbraw/zinc/19/66/13/538196613.db2.gz FAIJIJHGMULWPM-UHFFFAOYSA-N 1 1 141.258 2.293 10 30 AEEEMO C=C(C)C[NH2+][C@@H](C)c1ncc(C)o1 230643860 538211191 /nfs/dbraw/zinc/21/11/91/538211191.db2.gz AONONCSLJUMUNV-VIFPVBQESA-N 1 1 180.251 2.210 10 30 AEEEMO C=C(C)C[NH2+][C@H](C)c1ncc(C)o1 230643867 538212910 /nfs/dbraw/zinc/21/29/10/538212910.db2.gz AONONCSLJUMUNV-SECBINFHSA-N 1 1 180.251 2.210 10 30 AEEEMO C=CCCCCC[N@H+](C)[C@@H](C)CO 235135061 538244364 /nfs/dbraw/zinc/24/43/64/538244364.db2.gz VKXWUSPQBHEUMJ-NSHDSACASA-N 1 1 185.311 2.045 10 30 AEEEMO C=C(C)C[N@H+](C)[C@@H]1CCO[C@H](C)C1 306294605 538302246 /nfs/dbraw/zinc/30/22/46/538302246.db2.gz WAYZNTAIMJMULI-GHMZBOCLSA-N 1 1 183.295 2.062 10 30 AEEEMO C=CC[N@@H+](CCC1CC1)C1CC1 379317262 538341800 /nfs/dbraw/zinc/34/18/00/538341800.db2.gz DZUQRGNWMAZMLQ-UHFFFAOYSA-N 1 1 165.280 2.437 10 30 AEEEMO C=CCCC[N@H+](C)CC1(F)CC1 379325808 538348109 /nfs/dbraw/zinc/34/81/09/538348109.db2.gz DXZHUCNHJCFWFM-UHFFFAOYSA-N 1 1 171.259 2.387 10 30 AEEEMO C=CC[N@H+](C)Cc1ncccc1C 379378400 538370783 /nfs/dbraw/zinc/37/07/83/538370783.db2.gz AHKCACDSDFUHQJ-UHFFFAOYSA-N 1 1 176.263 2.008 10 30 AEEEMO C=CC[N@H+](C)Cc1cncc(C)c1 379381189 538373123 /nfs/dbraw/zinc/37/31/23/538373123.db2.gz CUKRKKNTIIWKOS-UHFFFAOYSA-N 1 1 176.263 2.008 10 30 AEEEMO C=CCC[N@H+](C)Cc1cccn1C 379381986 538374197 /nfs/dbraw/zinc/37/41/97/538374197.db2.gz HSYXXDHVUVRGPP-UHFFFAOYSA-N 1 1 178.279 2.033 10 30 AEEEMO C=CC[N@@H+]1CC[C@@H](CC(F)(F)F)C1 379380328 538374451 /nfs/dbraw/zinc/37/44/51/538374451.db2.gz DQUNFNRDVOCFLY-QMMMGPOBSA-N 1 1 193.212 2.447 10 30 AEEEMO C=CC[N@@H+]1CC[C@H](CC(F)(F)F)C1 379380326 538374678 /nfs/dbraw/zinc/37/46/78/538374678.db2.gz DQUNFNRDVOCFLY-MRVPVSSYSA-N 1 1 193.212 2.447 10 30 AEEEMO C=C(C)C[N@H+](C)Cc1ccncc1 379387329 538381624 /nfs/dbraw/zinc/38/16/24/538381624.db2.gz HBSBXXOWHGFNJP-UHFFFAOYSA-N 1 1 176.263 2.090 10 30 AEEEMO C=C(C)C[N@H+](C)CCCCCOC 379387603 538382851 /nfs/dbraw/zinc/38/28/51/538382851.db2.gz HUONNTJIPWZFAW-UHFFFAOYSA-N 1 1 185.311 2.311 10 30 AEEEMO C=C(C)C[N@H+](C)C[C@H]1CC[C@@H](C)O1 379399015 538389204 /nfs/dbraw/zinc/38/92/04/538389204.db2.gz GGZAYHQYMYZBKN-GHMZBOCLSA-N 1 1 183.295 2.062 10 30 AEEEMO C=C(C)C[N@H+](C)C[C@@H]1CC[C@H](C)O1 379399017 538390909 /nfs/dbraw/zinc/39/09/09/538390909.db2.gz GGZAYHQYMYZBKN-QWRGUYRKSA-N 1 1 183.295 2.062 10 30 AEEEMO C=C(C)C[N@H+](C)C[C@@H]1CC[C@@H](C)O1 379399016 538391112 /nfs/dbraw/zinc/39/11/12/538391112.db2.gz GGZAYHQYMYZBKN-MNOVXSKESA-N 1 1 183.295 2.062 10 30 AEEEMO C=C(C)C[N@H+](C)C[C@H]1CC[C@H](C)O1 379399018 538391170 /nfs/dbraw/zinc/39/11/70/538391170.db2.gz GGZAYHQYMYZBKN-WDEREUQCSA-N 1 1 183.295 2.062 10 30 AEEEMO C=C(C)CC[N@@H+]1CCC[C@H]1COC 379402549 538395688 /nfs/dbraw/zinc/39/56/88/538395688.db2.gz NJJPKKKKRBCNBM-NSHDSACASA-N 1 1 183.295 2.063 10 30 AEEEMO C=C(C)CC[N@@H+]1CCC[C@@H]1COC 379402548 538395730 /nfs/dbraw/zinc/39/57/30/538395730.db2.gz NJJPKKKKRBCNBM-LLVKDONJSA-N 1 1 183.295 2.063 10 30 AEEEMO C=C(C)CC[N@@H+](C[C@H](C)O)C(C)C 379403094 538397864 /nfs/dbraw/zinc/39/78/64/538397864.db2.gz OICDAWDQEMOPNJ-NSHDSACASA-N 1 1 185.311 2.044 10 30 AEEEMO C=C(C)CC[N@@H+](C[C@@H](C)O)C(C)C 379403093 538398036 /nfs/dbraw/zinc/39/80/36/538398036.db2.gz OICDAWDQEMOPNJ-LLVKDONJSA-N 1 1 185.311 2.044 10 30 AEEEMO C=C(C)CC[N@H+](C)[C@H]1C[C@@H](OC)C1 379407688 538401054 /nfs/dbraw/zinc/40/10/54/538401054.db2.gz ZGMOQJMBINIZPY-PHIMTYICSA-N 1 1 183.295 2.062 10 30 AEEEMO C=CC[N@H+](CCOC(C)C)C1CC1 379408916 538402920 /nfs/dbraw/zinc/40/29/20/538402920.db2.gz BYJYUJNVTQUCFY-UHFFFAOYSA-N 1 1 183.295 2.062 10 30 AEEEMO C=CCC[N@H+](C)CC[C@H]1CCCO1 379409905 538403182 /nfs/dbraw/zinc/40/31/82/538403182.db2.gz DXFZMBGXYVHALF-LLVKDONJSA-N 1 1 183.295 2.063 10 30 AEEEMO C=CCC[N@H+](C)CC[C@@H]1CCCO1 379409906 538403438 /nfs/dbraw/zinc/40/34/38/538403438.db2.gz DXFZMBGXYVHALF-NSHDSACASA-N 1 1 183.295 2.063 10 30 AEEEMO C=CCCC[N@H+](C)[C@@H](C)CCOC 379416776 538409315 /nfs/dbraw/zinc/40/93/15/538409315.db2.gz SHPYESALRLKVRG-NSHDSACASA-N 1 1 185.311 2.309 10 30 AEEEMO C=CCCC[N@H+](C)[C@H](C)CCOC 379416775 538410099 /nfs/dbraw/zinc/41/00/99/538410099.db2.gz SHPYESALRLKVRG-LLVKDONJSA-N 1 1 185.311 2.309 10 30 AEEEMO C=CCOCCNc1cccc(C)[nH+]1 379487287 538411580 /nfs/dbraw/zinc/41/15/80/538411580.db2.gz KTKVOQYZARCIAR-UHFFFAOYSA-N 1 1 192.262 2.005 10 30 AEEEMO C=CC[N@@H+](CC)CCc1nccs1 388253585 538430600 /nfs/dbraw/zinc/43/06/00/538430600.db2.gz YDJFZFLBZLIQDE-UHFFFAOYSA-N 1 1 196.319 2.194 10 30 AEEEMO C=CCC[N@H+]1CCC[C@H]1C(F)F 388435197 538432459 /nfs/dbraw/zinc/43/24/59/538432459.db2.gz PPPZRUCHBDWXIL-QMMMGPOBSA-N 1 1 175.222 2.292 10 30 AEEEMO C=CCC[N@@H+]1CCC[C@H]1C(F)F 388435197 538432461 /nfs/dbraw/zinc/43/24/61/538432461.db2.gz PPPZRUCHBDWXIL-QMMMGPOBSA-N 1 1 175.222 2.292 10 30 AEEEMO C=CCCC[N@H+]1CCCSCC1 388489025 538432705 /nfs/dbraw/zinc/43/27/05/538432705.db2.gz FLEYCEWKSHLNPN-UHFFFAOYSA-N 1 1 185.336 2.392 10 30 AEEEMO C=CCCC[N@H+]1C[C@@H]2CCC[C@H]21 388476548 538432729 /nfs/dbraw/zinc/43/27/29/538432729.db2.gz RECBLGDJSWAWLN-WDEREUQCSA-N 1 1 165.280 2.437 10 30 AEEEMO C=CCCC[N@H+]1C[C@H]2CCC[C@@H]21 388476546 538432969 /nfs/dbraw/zinc/43/29/69/538432969.db2.gz RECBLGDJSWAWLN-MNOVXSKESA-N 1 1 165.280 2.437 10 30 AEEEMO C=CCCC[N@H+]1C[C@@H]2CCC[C@@H]21 388476547 538433056 /nfs/dbraw/zinc/43/30/56/538433056.db2.gz RECBLGDJSWAWLN-QWRGUYRKSA-N 1 1 165.280 2.437 10 30 AEEEMO C=CCC[N@H+](C)Cc1ccn(C)c1 388581829 538433121 /nfs/dbraw/zinc/43/31/21/538433121.db2.gz FJLHOHKGQXJHKH-UHFFFAOYSA-N 1 1 178.279 2.033 10 30 AEEEMO C=CCCC[N@H+](C)C[C@@](C)(O)CC 388592604 538433843 /nfs/dbraw/zinc/43/38/43/538433843.db2.gz BIRIZEXXEMBKBX-NSHDSACASA-N 1 1 185.311 2.045 10 30 AEEEMO C=CCCC[N@H+](C)C[C@](C)(O)CC 388592602 538433919 /nfs/dbraw/zinc/43/39/19/538433919.db2.gz BIRIZEXXEMBKBX-LLVKDONJSA-N 1 1 185.311 2.045 10 30 AEEEMO C=CCCC[NH2+]C1CCN(CC)CC1 388661238 538435519 /nfs/dbraw/zinc/43/55/19/538435519.db2.gz CWPWBRYTLHXORS-UHFFFAOYSA-N 1 1 196.338 2.027 10 30 AEEEMO C=CC[N@@H+](C)CC[C@@H]1CCCCO1 388663024 538435583 /nfs/dbraw/zinc/43/55/83/538435583.db2.gz VXQXPSDHWIBGIH-NSHDSACASA-N 1 1 183.295 2.063 10 30 AEEEMO C=CC[N@@H+](C)CC[C@H]1CCCCO1 388663021 538435774 /nfs/dbraw/zinc/43/57/74/538435774.db2.gz VXQXPSDHWIBGIH-LLVKDONJSA-N 1 1 183.295 2.063 10 30 AEEEMO C=C(CC)C[N@@H+](C)[C@H]1C[C@@H](OC)C1 388759698 538437506 /nfs/dbraw/zinc/43/75/06/538437506.db2.gz DMPBSFNEQPVYGF-PHIMTYICSA-N 1 1 183.295 2.062 10 30 AEEEMO CC#CCCn1cc[nH+]c1CCC 157757572 541308404 /nfs/dbraw/zinc/30/84/04/541308404.db2.gz AKFSGCGXRQIGQI-UHFFFAOYSA-N 1 1 176.263 2.249 10 30 AEEEMO C=CCC[N@@H+]1C[C@H](C)O[C@H](C)[C@@H]1C 306485003 541328905 /nfs/dbraw/zinc/32/89/05/541328905.db2.gz NOFOVENCUYLHQP-GARJFASQSA-N 1 1 183.295 2.060 10 30 AEEEMO C=CCC[N@@H+]1C[C@H](C)O[C@@H](C)[C@@H]1C 306485002 541328884 /nfs/dbraw/zinc/32/88/84/541328884.db2.gz NOFOVENCUYLHQP-DCAQKATOSA-N 1 1 183.295 2.060 10 30 AEEEMO C=CCC[N@@H+]1C[C@H](C)O[C@@H](C)[C@H]1C 306485001 541328989 /nfs/dbraw/zinc/32/89/89/541328989.db2.gz NOFOVENCUYLHQP-AXFHLTTASA-N 1 1 183.295 2.060 10 30 AEEEMO C=CCC[N@@H+]1C[C@H](C)O[C@H](C)[C@H]1C 306485004 541329111 /nfs/dbraw/zinc/32/91/11/541329111.db2.gz NOFOVENCUYLHQP-HBNTYKKESA-N 1 1 183.295 2.060 10 30 AEEEMO C=CCC[N@@H+](CC=C)C1CC1 379209620 541337367 /nfs/dbraw/zinc/33/73/67/541337367.db2.gz DBLDDBPLMFIYLK-UHFFFAOYSA-N 1 1 151.253 2.213 10 30 AEEEMO CCC[N@H+]1CCC[C@H](C#N)CC1 83423332 756976305 /nfs/dbraw/zinc/97/63/05/756976305.db2.gz GLQPGYUNQPMMJQ-JTQLQIEISA-N 1 1 166.268 2.022 10 30 AEEEMO CCC[N@H+]1CCC[C@@H](C#N)CC1 83423333 756977096 /nfs/dbraw/zinc/97/70/96/756977096.db2.gz GLQPGYUNQPMMJQ-SNVBAGLBSA-N 1 1 166.268 2.022 10 30 AEEEMO CC1CCC([N@H+]2CC[C@H](C#N)C2)CC1 259716943 757043957 /nfs/dbraw/zinc/04/39/57/757043957.db2.gz MNPPSCNPWNNLIS-MOENNCHZSA-N 1 1 192.306 2.411 10 30 AEEEMO C[NH+](C)Cc1cc(C#N)ccc1Cl 260293612 757046884 /nfs/dbraw/zinc/04/68/84/757046884.db2.gz AXFJVXWYBHUCFO-UHFFFAOYSA-N 1 1 194.665 2.273 10 30 AEEEMO CC[N@@H+](C)C1CCC(CC#N)CC1 260033712 757047198 /nfs/dbraw/zinc/04/71/98/757047198.db2.gz OSKRIASMMWKDHN-UHFFFAOYSA-N 1 1 180.295 2.411 10 30 AEEEMO C[NH+](C)Cc1cccc(C#N)c1Cl 260283619 757048815 /nfs/dbraw/zinc/04/88/15/757048815.db2.gz AMLLPSPMRDAOGR-UHFFFAOYSA-N 1 1 194.665 2.273 10 30 AEEEMO C=CC[N@H+]1CC[C@@H]2CCCC[C@@H]21 306482466 757066447 /nfs/dbraw/zinc/06/64/47/757066447.db2.gz GMQIEWVRUNSGLP-QWRGUYRKSA-N 1 1 165.280 2.437 10 30 AEEEMO C#C[C@@H](C)[N@@H+](C)CCc1ccccc1 769960974 674008602 /nfs/dbraw/zinc/00/86/02/674008602.db2.gz ISNUMVMUQWHVAV-GFCCVEGCSA-N 1 1 187.286 2.183 10 30 AEEEMO C#C[C@@H](C)[N@@H+](C)Cc1ccc(C)cc1 769960965 674008648 /nfs/dbraw/zinc/00/86/48/674008648.db2.gz HSKQJWNGLVVPHY-GFCCVEGCSA-N 1 1 187.286 2.449 10 30 AEEEMO N#CCCC[N@H+]1C[C@H]2CCCC[C@H]21 306855242 757080495 /nfs/dbraw/zinc/08/04/95/757080495.db2.gz VOSHANNFDBLEQI-GHMZBOCLSA-N 1 1 178.279 2.165 10 30 AEEEMO CCC[C@H](C)C[N@@H+]1CCC[C@@H]1C#N 70662460 571727189 /nfs/dbraw/zinc/72/71/89/571727189.db2.gz FQJNUAFWDHIFEE-WDEREUQCSA-N 1 1 180.295 2.411 10 30 AEEEMO CCC[C@H](C)C[N@H+]1CCC[C@@H]1C#N 70662460 571727191 /nfs/dbraw/zinc/72/71/91/571727191.db2.gz FQJNUAFWDHIFEE-WDEREUQCSA-N 1 1 180.295 2.411 10 30 AEEEMO CCC[C@@H](C)C[N@@H+]1CCC[C@@H]1C#N 70662459 571727233 /nfs/dbraw/zinc/72/72/33/571727233.db2.gz FQJNUAFWDHIFEE-GHMZBOCLSA-N 1 1 180.295 2.411 10 30 AEEEMO CCC[C@@H](C)C[N@H+]1CCC[C@@H]1C#N 70662459 571727235 /nfs/dbraw/zinc/72/72/35/571727235.db2.gz FQJNUAFWDHIFEE-GHMZBOCLSA-N 1 1 180.295 2.411 10 30 AEEEMO C#CCC[N@@H+]1CC[C@@H](CC)[C@@H]1C 307702277 757098086 /nfs/dbraw/zinc/09/80/86/757098086.db2.gz OXGLPZFSKNYHKF-WDEREUQCSA-N 1 1 165.280 2.130 10 30 AEEEMO C#CCC[N@@H+]1CC[C@@H](CC)[C@H]1C 307702273 757098186 /nfs/dbraw/zinc/09/81/86/757098186.db2.gz OXGLPZFSKNYHKF-GHMZBOCLSA-N 1 1 165.280 2.130 10 30 AEEEMO C#CCC[N@@H+]1CC[C@H](CC)[C@H]1C 307702274 757098234 /nfs/dbraw/zinc/09/82/34/757098234.db2.gz OXGLPZFSKNYHKF-MNOVXSKESA-N 1 1 165.280 2.130 10 30 AEEEMO C[N@@H+](CC(C)(C)C#N)C1CCC1 258996375 571910695 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184.258 2.114 10 30 AEEEMO C=CCN(C)C[C@@H](C)C[NH2+]C(C)(C)C 131990760 573137626 /nfs/dbraw/zinc/13/76/26/573137626.db2.gz OZHAWVGMQQPKNZ-NSHDSACASA-N 1 1 198.354 2.128 10 30 AEEEMO C[NH2+][C@H](CC#N)c1sccc1C 259341269 573137736 /nfs/dbraw/zinc/13/77/36/573137736.db2.gz KJALZOBRZLXPJC-MRVPVSSYSA-N 1 1 180.276 2.231 10 30 AEEEMO C=CCN(C)[C@H](C)CC[NH2+]C(C)(C)C 131981332 573137805 /nfs/dbraw/zinc/13/78/05/573137805.db2.gz RPWBPTWKBZWUHT-LLVKDONJSA-N 1 1 198.354 2.271 10 30 AEEEMO CNC(C)=[NH+]Nc1ccccc1Cl 238310147 573195319 /nfs/dbraw/zinc/19/53/19/573195319.db2.gz JQLMEHGPXNRMRU-UHFFFAOYSA-N 1 1 197.669 2.305 10 30 AEEEMO Cc1nc2cccc(CCC=O)c2[nH]1 257971059 573211995 /nfs/dbraw/zinc/21/19/95/573211995.db2.gz CVTFPYXXBINASM-UHFFFAOYSA-N 1 1 188.230 2.003 10 30 AEEEMO CCC[N@H+]1CCC(C)(C)[C@H](C#N)C1 259377609 573216808 /nfs/dbraw/zinc/21/68/08/573216808.db2.gz VVWSCURLBOLGDH-SNVBAGLBSA-N 1 1 180.295 2.268 10 30 AEEEMO C=CCC[N@H+](C)CC[C@H]([NH3+])C(C)(C)C 308517625 573217110 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CC(C)CCO[C@H](C)C[C@](C)([NH3+])C#N 82795749 572115142 /nfs/dbraw/zinc/11/51/42/572115142.db2.gz BNLIDJPFBLSGQD-MNOVXSKESA-N 1 1 198.310 2.069 10 30 AEEEMO CC(C)S[C@@H](C)C[C@@](C)([NH3+])C#N 82797208 572115205 /nfs/dbraw/zinc/11/52/05/572115205.db2.gz OEFWTXDWAJIURV-DTWKUNHWSA-N 1 1 186.324 2.148 10 30 AEEEMO CCC(C)(C)O[C@@H](C)C[C@](C)([NH3+])C#N 82795662 572115239 /nfs/dbraw/zinc/11/52/39/572115239.db2.gz KJMQYYMAVFZHOP-ONGXEEELSA-N 1 1 198.310 2.211 10 30 AEEEMO N#CCC[N@H+]1CC[C@@H]2CCCC[C@@H]2C1 35159953 572125003 /nfs/dbraw/zinc/12/50/03/572125003.db2.gz NDAILNXFAAIDAW-NWDGAFQWSA-N 1 1 192.306 2.412 10 30 AEEEMO CCC[C@H](C)[N@H+]1CCCC[C@H]1C=O 300344372 572125066 /nfs/dbraw/zinc/12/50/66/572125066.db2.gz CUMVDXXUDMLWJG-QWRGUYRKSA-N 1 1 183.295 2.228 10 30 AEEEMO CCC[C@@H](C)[N@H+]1CCCC[C@H]1C=O 300344369 572125597 /nfs/dbraw/zinc/12/55/97/572125597.db2.gz CUMVDXXUDMLWJG-MNOVXSKESA-N 1 1 183.295 2.228 10 30 AEEEMO N#CCC[N@H+]1CC[C@@H]2CCCC[C@H]2C1 35159954 572127194 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/nfs/dbraw/zinc/16/51/12/572165112.db2.gz OAELJUIJHZPVFN-VIFPVBQESA-N 1 1 177.251 2.310 10 30 AEEEMO C#C[C@H](CCC)[NH2+][C@H]1CCC[C@H]1C#N 300397933 572169941 /nfs/dbraw/zinc/16/99/41/572169941.db2.gz GCCWSPDYHOYQTN-TUAOUCFPSA-N 1 1 190.290 2.070 10 30 AEEEMO CC[C@H](C#N)[NH+](CC1CC1)CC1CC1 70064220 572174293 /nfs/dbraw/zinc/17/42/93/572174293.db2.gz QQNDDKDCHFKMRG-GFCCVEGCSA-N 1 1 192.306 2.411 10 30 AEEEMO C[C@@H](C#N)[NH+](CC1CC1)CC1CC1 70064216 572174392 /nfs/dbraw/zinc/17/43/92/572174392.db2.gz QREHZILHUYYLEJ-VIFPVBQESA-N 1 1 178.279 2.020 10 30 AEEEMO C[C@H](C#N)[NH+](CC1CC1)CC1CC1 70064217 572175281 /nfs/dbraw/zinc/17/52/81/572175281.db2.gz QREHZILHUYYLEJ-SECBINFHSA-N 1 1 178.279 2.020 10 30 AEEEMO CC[C@@H](C#N)[NH+](CC1CC1)CC1CC1 70064219 572175844 /nfs/dbraw/zinc/17/58/44/572175844.db2.gz QQNDDKDCHFKMRG-LBPRGKRZSA-N 1 1 192.306 2.411 10 30 AEEEMO C=CC[N@H+]1CC(C)(C)NC[C@H]1CCC 82936158 572177006 /nfs/dbraw/zinc/17/70/06/572177006.db2.gz VRZAWNSEGCGUEX-LLVKDONJSA-N 1 1 196.338 2.025 10 30 AEEEMO C=CC[N@@H+]1CC(C)(C)NC[C@H]1CCC 82936158 572177009 /nfs/dbraw/zinc/17/70/09/572177009.db2.gz VRZAWNSEGCGUEX-LLVKDONJSA-N 1 1 196.338 2.025 10 30 AEEEMO C=CC[N@@H+]1C[C@H](C)NCC1(CC)CC 82935432 572177347 /nfs/dbraw/zinc/17/73/47/572177347.db2.gz BFIBMQJFMDPLLT-NSHDSACASA-N 1 1 196.338 2.025 10 30 AEEEMO C=CCN1C[C@H](C)[NH2+]CC1(CC)CC 82935432 572177349 /nfs/dbraw/zinc/17/73/49/572177349.db2.gz BFIBMQJFMDPLLT-NSHDSACASA-N 1 1 196.338 2.025 10 30 AEEEMO C[N@H+](CC1CC1)C1(C#N)CCCC1 687790285 572177958 /nfs/dbraw/zinc/17/79/58/572177958.db2.gz ALKSKWJKNXZMSJ-UHFFFAOYSA-N 1 1 178.279 2.165 10 30 AEEEMO C[N@@H+](CC1CC1)C1(C#N)CCCC1 687790285 572177962 /nfs/dbraw/zinc/17/79/62/572177962.db2.gz ALKSKWJKNXZMSJ-UHFFFAOYSA-N 1 1 178.279 2.165 10 30 AEEEMO C=CC[N@@H+]1C[C@@H](C)NCC1(CC)CC 82935431 572178545 /nfs/dbraw/zinc/17/85/45/572178545.db2.gz BFIBMQJFMDPLLT-LLVKDONJSA-N 1 1 196.338 2.025 10 30 AEEEMO C=CCN1C[C@@H](C)[NH2+]CC1(CC)CC 82935431 572178548 /nfs/dbraw/zinc/17/85/48/572178548.db2.gz BFIBMQJFMDPLLT-LLVKDONJSA-N 1 1 196.338 2.025 10 30 AEEEMO C=CC[N@H+]1CC(C)(C)NC[C@@H]1CCC 82936159 572178677 /nfs/dbraw/zinc/17/86/77/572178677.db2.gz VRZAWNSEGCGUEX-NSHDSACASA-N 1 1 196.338 2.025 10 30 AEEEMO C=CC[N@@H+]1CC(C)(C)NC[C@@H]1CCC 82936159 572178680 /nfs/dbraw/zinc/17/86/80/572178680.db2.gz VRZAWNSEGCGUEX-NSHDSACASA-N 1 1 196.338 2.025 10 30 AEEEMO CC#CC[N@H+](C)C(CC)CC 687790040 572179168 /nfs/dbraw/zinc/17/91/68/572179168.db2.gz KFIZKIRLUDHQIL-UHFFFAOYSA-N 1 1 153.269 2.130 10 30 AEEEMO C=CCN1C[C@H](CCC)[NH2+]CC[C@H]1C 82943088 572180793 /nfs/dbraw/zinc/18/07/93/572180793.db2.gz ABIDAYQDKJGXEW-NEPJUHHUSA-N 1 1 196.338 2.025 10 30 AEEEMO C=CCN1C[C@@H](CCC)[NH2+]CC[C@H]1C 82943086 572179773 /nfs/dbraw/zinc/17/97/73/572179773.db2.gz ABIDAYQDKJGXEW-VXGBXAGGSA-N 1 1 196.338 2.025 10 30 AEEEMO C=CC[N@H+]1C[C@](C)(CC)NC[C@@H]1CC 82937738 572179789 /nfs/dbraw/zinc/17/97/89/572179789.db2.gz PXZWAKKGTPDJNK-RYUDHWBXSA-N 1 1 196.338 2.025 10 30 AEEEMO C=CC[N@@H+]1C[C@](C)(CC)NC[C@@H]1CC 82937738 572179791 /nfs/dbraw/zinc/17/97/91/572179791.db2.gz PXZWAKKGTPDJNK-RYUDHWBXSA-N 1 1 196.338 2.025 10 30 AEEEMO C=CC[N@H+]1C[C@](C)(CC)NC[C@H]1CC 82937737 572180379 /nfs/dbraw/zinc/18/03/79/572180379.db2.gz PXZWAKKGTPDJNK-NEPJUHHUSA-N 1 1 196.338 2.025 10 30 AEEEMO C=CC[N@@H+]1C[C@](C)(CC)NC[C@H]1CC 82937737 572180380 /nfs/dbraw/zinc/18/03/80/572180380.db2.gz PXZWAKKGTPDJNK-NEPJUHHUSA-N 1 1 196.338 2.025 10 30 AEEEMO C=CC[N@H+]1C[C@H](CC)NC[C@H]1CCC 82936619 572180523 /nfs/dbraw/zinc/18/05/23/572180523.db2.gz FUYXCWKNOCXJOA-NWDGAFQWSA-N 1 1 196.338 2.025 10 30 AEEEMO C=CC[N@@H+]1C[C@H](CC)NC[C@H]1CCC 82936619 572180527 /nfs/dbraw/zinc/18/05/27/572180527.db2.gz FUYXCWKNOCXJOA-NWDGAFQWSA-N 1 1 196.338 2.025 10 30 AEEEMO C=CC[N@H+]1C[C@H](CC)NC[C@]1(C)CC 82936846 572180540 /nfs/dbraw/zinc/18/05/40/572180540.db2.gz OOAOBUNVGLCMDR-RYUDHWBXSA-N 1 1 196.338 2.025 10 30 AEEEMO C=CC[N@@H+]1C[C@H](CC)NC[C@]1(C)CC 82936846 572180547 /nfs/dbraw/zinc/18/05/47/572180547.db2.gz OOAOBUNVGLCMDR-RYUDHWBXSA-N 1 1 196.338 2.025 10 30 AEEEMO C=CC[N@H+]1C[C@@H](CC)NC[C@H]1CCC 82936617 572181261 /nfs/dbraw/zinc/18/12/61/572181261.db2.gz FUYXCWKNOCXJOA-VXGBXAGGSA-N 1 1 196.338 2.025 10 30 AEEEMO C=CC[N@@H+]1C[C@@H](CC)NC[C@H]1CCC 82936617 572181262 /nfs/dbraw/zinc/18/12/62/572181262.db2.gz FUYXCWKNOCXJOA-VXGBXAGGSA-N 1 1 196.338 2.025 10 30 AEEEMO C=C(C)C[N@H+]1[C@@H](C)CSC[C@H]1C 687790268 572181268 /nfs/dbraw/zinc/18/12/68/572181268.db2.gz NGMLGNPJWDFEKQ-AOOOYVTPSA-N 1 1 185.336 2.388 10 30 AEEEMO C=CCN1CCC[NH2+]C(CC)(CC)C1 82942196 572181270 /nfs/dbraw/zinc/18/12/70/572181270.db2.gz NWIRHPHNPFRLAD-UHFFFAOYSA-N 1 1 196.338 2.027 10 30 AEEEMO C=CC[N@H+]1C[C@@](C)(CC)NC[C@H]1CC 82937739 572182378 /nfs/dbraw/zinc/18/23/78/572182378.db2.gz PXZWAKKGTPDJNK-VXGBXAGGSA-N 1 1 196.338 2.025 10 30 AEEEMO C=CC[N@@H+]1C[C@@](C)(CC)NC[C@H]1CC 82937739 572182382 /nfs/dbraw/zinc/18/23/82/572182382.db2.gz PXZWAKKGTPDJNK-VXGBXAGGSA-N 1 1 196.338 2.025 10 30 AEEEMO C[C@H]1CC(C)(C)C[C@@]([NH3+])(C#N)C1 19273281 572183037 /nfs/dbraw/zinc/18/30/37/572183037.db2.gz JAOGIMZOIAAPFP-WCBMZHEXSA-N 1 1 166.268 2.054 10 30 AEEEMO C[C@H]1CC(C)(C)C[C@]([NH3+])(C#N)C1 19273286 572183044 /nfs/dbraw/zinc/18/30/44/572183044.db2.gz JAOGIMZOIAAPFP-WPRPVWTQSA-N 1 1 166.268 2.054 10 30 AEEEMO C=C[C@H](C)[N@H+]1C[C@@H](CC)NC[C@H]1CC 83117770 572183803 /nfs/dbraw/zinc/18/38/03/572183803.db2.gz ZGBNDILIKOLVSV-QJPTWQEYSA-N 1 1 196.338 2.023 10 30 AEEEMO C=C[C@H](C)[N@@H+]1C[C@@H](CC)NC[C@H]1CC 83117770 572183806 /nfs/dbraw/zinc/18/38/06/572183806.db2.gz ZGBNDILIKOLVSV-QJPTWQEYSA-N 1 1 196.338 2.023 10 30 AEEEMO C=C[C@H](C)[N@H+]1C[C@H](CC)NC[C@H]1CC 83117772 572184176 /nfs/dbraw/zinc/18/41/76/572184176.db2.gz ZGBNDILIKOLVSV-SDDRHHMPSA-N 1 1 196.338 2.023 10 30 AEEEMO C=C[C@H](C)[N@@H+]1C[C@H](CC)NC[C@H]1CC 83117772 572184178 /nfs/dbraw/zinc/18/41/78/572184178.db2.gz ZGBNDILIKOLVSV-SDDRHHMPSA-N 1 1 196.338 2.023 10 30 AEEEMO C=CCC[N@@H+]1C[C@@H](CC)NC[C@H]1CC 83117858 572184310 /nfs/dbraw/zinc/18/43/10/572184310.db2.gz GMRJKVDGRBORIE-VXGBXAGGSA-N 1 1 196.338 2.025 10 30 AEEEMO C=CCCN1C[C@@H](CC)[NH2+]C[C@H]1CC 83117858 572184311 /nfs/dbraw/zinc/18/43/11/572184311.db2.gz GMRJKVDGRBORIE-VXGBXAGGSA-N 1 1 196.338 2.025 10 30 AEEEMO C=CCC[N@@H+]1C[C@@H](CC)NC[C@@H]1CC 83117859 572185070 /nfs/dbraw/zinc/18/50/70/572185070.db2.gz GMRJKVDGRBORIE-NEPJUHHUSA-N 1 1 196.338 2.025 10 30 AEEEMO C=CCCN1C[C@@H](CC)[NH2+]C[C@@H]1CC 83117859 572185072 /nfs/dbraw/zinc/18/50/72/572185072.db2.gz GMRJKVDGRBORIE-NEPJUHHUSA-N 1 1 196.338 2.025 10 30 AEEEMO C=CCC[N@@H+]1C[C@H](CC)NC[C@H]1CC 83117860 572185369 /nfs/dbraw/zinc/18/53/69/572185369.db2.gz GMRJKVDGRBORIE-NWDGAFQWSA-N 1 1 196.338 2.025 10 30 AEEEMO C=CCCN1C[C@H](CC)[NH2+]C[C@H]1CC 83117860 572185372 /nfs/dbraw/zinc/18/53/72/572185372.db2.gz GMRJKVDGRBORIE-NWDGAFQWSA-N 1 1 196.338 2.025 10 30 AEEEMO C=C[C@H](C)[N@H+]1C[C@H](CC)NC[C@@H]1CC 83117773 572185542 /nfs/dbraw/zinc/18/55/42/572185542.db2.gz ZGBNDILIKOLVSV-SRVKXCTJSA-N 1 1 196.338 2.023 10 30 AEEEMO C=C[C@H](C)[N@@H+]1C[C@H](CC)NC[C@@H]1CC 83117773 572185545 /nfs/dbraw/zinc/18/55/45/572185545.db2.gz ZGBNDILIKOLVSV-SRVKXCTJSA-N 1 1 196.338 2.023 10 30 AEEEMO Cc1ccc(-n2cc[nH+]c2C)c(C#N)c1 235882182 572185580 /nfs/dbraw/zinc/18/55/80/572185580.db2.gz DXUFADVGQFXOLK-UHFFFAOYSA-N 1 1 197.241 2.361 10 30 AEEEMO C=CCC[N@@H+]1C[C@H](CC)NC[C@@H]1CC 83117861 572185702 /nfs/dbraw/zinc/18/57/02/572185702.db2.gz GMRJKVDGRBORIE-RYUDHWBXSA-N 1 1 196.338 2.025 10 30 AEEEMO C=CCCN1C[C@H](CC)[NH2+]C[C@@H]1CC 83117861 572185706 /nfs/dbraw/zinc/18/57/06/572185706.db2.gz GMRJKVDGRBORIE-RYUDHWBXSA-N 1 1 196.338 2.025 10 30 AEEEMO C=C[C@H](C)[N@H+]1C[C@@H](CC)NC[C@@H]1CC 83117771 572185741 /nfs/dbraw/zinc/18/57/41/572185741.db2.gz ZGBNDILIKOLVSV-TUAOUCFPSA-N 1 1 196.338 2.023 10 30 AEEEMO C=C[C@H](C)[N@@H+]1C[C@@H](CC)NC[C@@H]1CC 83117771 572185743 /nfs/dbraw/zinc/18/57/43/572185743.db2.gz ZGBNDILIKOLVSV-TUAOUCFPSA-N 1 1 196.338 2.023 10 30 AEEEMO C=C(C[N@@H+](C)[C@@H](C)C(C)C)OC 393348860 572187160 /nfs/dbraw/zinc/18/71/60/572187160.db2.gz OFMYXCDQZOROOV-JTQLQIEISA-N 1 1 171.284 2.123 10 30 AEEEMO C=C(C[N@@H+](C)[C@H](C)C(C)C)OC 393348864 572187985 /nfs/dbraw/zinc/18/79/85/572187985.db2.gz OFMYXCDQZOROOV-SNVBAGLBSA-N 1 1 171.284 2.123 10 30 AEEEMO C=CC[N@@H+]1CC[C@H]([NH3+])[C@]1(C)CC(C)C 711928299 572189174 /nfs/dbraw/zinc/18/91/74/572189174.db2.gz CFONNHKYQIMLSQ-RYUDHWBXSA-N 1 1 196.338 2.010 10 30 AEEEMO C=CCN1CC[C@H]([NH3+])[C@]1(C)CC(C)C 711928299 572189177 /nfs/dbraw/zinc/18/91/77/572189177.db2.gz CFONNHKYQIMLSQ-RYUDHWBXSA-N 1 1 196.338 2.010 10 30 AEEEMO C=CC[N@H+]1CC[C@H](N)[C@]1(C)CC(C)C 711928299 572189179 /nfs/dbraw/zinc/18/91/79/572189179.db2.gz CFONNHKYQIMLSQ-RYUDHWBXSA-N 1 1 196.338 2.010 10 30 AEEEMO C=CC[N@@H+]1CC[C@H](N)[C@]1(C)CC(C)C 711928299 572189182 /nfs/dbraw/zinc/18/91/82/572189182.db2.gz CFONNHKYQIMLSQ-RYUDHWBXSA-N 1 1 196.338 2.010 10 30 AEEEMO C=CC[N@@H+]1CC[C@@H]([NH3+])[C@@]1(C)CC(C)C 711928300 572190680 /nfs/dbraw/zinc/19/06/80/572190680.db2.gz CFONNHKYQIMLSQ-VXGBXAGGSA-N 1 1 196.338 2.010 10 30 AEEEMO C=CCN1CC[C@@H]([NH3+])[C@@]1(C)CC(C)C 711928300 572190682 /nfs/dbraw/zinc/19/06/82/572190682.db2.gz CFONNHKYQIMLSQ-VXGBXAGGSA-N 1 1 196.338 2.010 10 30 AEEEMO C=CC[N@H+]1CC[C@@H](N)[C@@]1(C)CC(C)C 711928300 572190684 /nfs/dbraw/zinc/19/06/84/572190684.db2.gz CFONNHKYQIMLSQ-VXGBXAGGSA-N 1 1 196.338 2.010 10 30 AEEEMO C=CC[N@@H+]1CC[C@@H](N)[C@@]1(C)CC(C)C 711928300 572190686 /nfs/dbraw/zinc/19/06/86/572190686.db2.gz CFONNHKYQIMLSQ-VXGBXAGGSA-N 1 1 196.338 2.010 10 30 AEEEMO C=CC[N@@H+]1CC[C@H]([NH3+])[C@@]1(C)CC(C)C 711928297 572191031 /nfs/dbraw/zinc/19/10/31/572191031.db2.gz CFONNHKYQIMLSQ-NWDGAFQWSA-N 1 1 196.338 2.010 10 30 AEEEMO C=CCN1CC[C@H]([NH3+])[C@@]1(C)CC(C)C 711928297 572191035 /nfs/dbraw/zinc/19/10/35/572191035.db2.gz CFONNHKYQIMLSQ-NWDGAFQWSA-N 1 1 196.338 2.010 10 30 AEEEMO C=CC[N@H+]1CC[C@H](N)[C@@]1(C)CC(C)C 711928297 572191039 /nfs/dbraw/zinc/19/10/39/572191039.db2.gz CFONNHKYQIMLSQ-NWDGAFQWSA-N 1 1 196.338 2.010 10 30 AEEEMO C=CC[N@@H+]1CC[C@H](N)[C@@]1(C)CC(C)C 711928297 572191041 /nfs/dbraw/zinc/19/10/41/572191041.db2.gz CFONNHKYQIMLSQ-NWDGAFQWSA-N 1 1 196.338 2.010 10 30 AEEEMO CC[NH+](CC)[C@@](C#N)(CC)C1CC1 83058769 572192046 /nfs/dbraw/zinc/19/20/46/572192046.db2.gz MKCDUQUKAZKYKB-LLVKDONJSA-N 1 1 180.295 2.411 10 30 AEEEMO CC[NH+](CC)[C@](C#N)(CC)C1CC1 83058771 572193374 /nfs/dbraw/zinc/19/33/74/572193374.db2.gz MKCDUQUKAZKYKB-NSHDSACASA-N 1 1 180.295 2.411 10 30 AEEEMO CC[C@@H]1CCC[N@@H+](C[C@@H](C)C#N)C1 36169575 572193661 /nfs/dbraw/zinc/19/36/61/572193661.db2.gz IWSQIWNMEJOCGC-WDEREUQCSA-N 1 1 180.295 2.268 10 30 AEEEMO C[C@@H](c1cccc(C#N)c1)c1[nH]cc[nH+]1 114416133 572194672 /nfs/dbraw/zinc/19/46/72/572194672.db2.gz CPYQDFPSWSJOAE-VIFPVBQESA-N 1 1 197.241 2.433 10 30 AEEEMO C[C@H](c1cccc(C#N)c1)c1[nH]cc[nH+]1 114416131 572194883 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VRKSHGVZUQRHCB-MRVPVSSYSA-N 1 1 194.303 2.076 10 30 AEEEMO C=C[C@@H](C)[N@H+]1CCC[C@H]1C 306802132 572784886 /nfs/dbraw/zinc/78/48/86/572784886.db2.gz SWWVCRKFCPIBAQ-RKDXNWHRSA-N 1 1 139.242 2.045 10 30 AEEEMO C=CC[N@H+](CCC#N)[C@@H](C)C1CC1 308131399 572787644 /nfs/dbraw/zinc/78/76/44/572787644.db2.gz BEKOYOOWNMMBPG-JTQLQIEISA-N 1 1 178.279 2.187 10 30 AEEEMO C=CCC[C@@H]([NH3+])C(C)(C)N(CC)CC 85739207 572787995 /nfs/dbraw/zinc/78/79/95/572787995.db2.gz DGPFAIBGRBMOBN-LLVKDONJSA-N 1 1 198.354 2.400 10 30 AEEEMO C=CC[C@H]([NH2+]C)C(C)(C)N1CCCC1 85740723 572787731 /nfs/dbraw/zinc/78/77/31/572787731.db2.gz KIAKBVRDSDAPLT-NSHDSACASA-N 1 1 196.338 2.025 10 30 AEEEMO C=CCCC[C@@H]([NH3+])[C@](C)(CC)N(C)C 85745969 572787758 /nfs/dbraw/zinc/78/77/58/572787758.db2.gz OBKNRODAWKDDKS-NEPJUHHUSA-N 1 1 198.354 2.400 10 30 AEEEMO C=CCC[C@@H]([NH3+])[C@@](C)(CC)N(C)C 85745815 572788003 /nfs/dbraw/zinc/78/80/03/572788003.db2.gz NHKZQXMAVSUKQE-GHMZBOCLSA-N 1 1 184.327 2.010 10 30 AEEEMO 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2.010 10 30 AEEEMO C=CCC[C@@H]([NH3+])[C@](C)(CC)N(C)C 85745811 572789345 /nfs/dbraw/zinc/78/93/45/572789345.db2.gz NHKZQXMAVSUKQE-MNOVXSKESA-N 1 1 184.327 2.010 10 30 AEEEMO C=CCC[C@@H](N)C(C)(C)[NH+]1CCCC1 85740519 572789480 /nfs/dbraw/zinc/78/94/80/572789480.db2.gz YUTGXTVKDIHOJT-LLVKDONJSA-N 1 1 196.338 2.154 10 30 AEEEMO C=CCCC[C@@H]([NH3+])[C@@](C)(CC)N(C)C 85745972 572789689 /nfs/dbraw/zinc/78/96/89/572789689.db2.gz OBKNRODAWKDDKS-VXGBXAGGSA-N 1 1 198.354 2.400 10 30 AEEEMO C=C[C@H](NC)C(C)(C)[NH+]1CCCCC1 85741521 572789724 /nfs/dbraw/zinc/78/97/24/572789724.db2.gz JCJMWEQEUOVBSA-NSHDSACASA-N 1 1 196.338 2.025 10 30 AEEEMO C=CCC[C@H](N)C(C)(C)[NH+]1CCCC1 85740523 572789774 /nfs/dbraw/zinc/78/97/74/572789774.db2.gz YUTGXTVKDIHOJT-NSHDSACASA-N 1 1 196.338 2.154 10 30 AEEEMO C=CC[C@@H]([NH3+])C(C)(C)N1CCCCC1 85741426 572789797 /nfs/dbraw/zinc/78/97/97/572789797.db2.gz CAXLWCCOXXHLDK-LLVKDONJSA-N 1 1 196.338 2.154 10 30 AEEEMO C#C[C@@H](C)[N@@H+](C)CCc1ccsc1 308131780 572789812 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184.327 2.012 10 30 AEEEMO C=C[C@@H](NCC)C(C)(C)[NH+](CC)CC 85739517 572790696 /nfs/dbraw/zinc/79/06/96/572790696.db2.gz SFACWJJYZAQGSN-LLVKDONJSA-N 1 1 198.354 2.271 10 30 AEEEMO C=CCCCNc1ccc(N)c[nH+]1 308128427 572790921 /nfs/dbraw/zinc/79/09/21/572790921.db2.gz AQEJRPMSFSKTPQ-UHFFFAOYSA-N 1 1 177.251 2.042 10 30 AEEEMO C=CCCN(C)C[C@@](C)([NH3+])CCC 308128169 572791380 /nfs/dbraw/zinc/79/13/80/572791380.db2.gz ANHRVMDZFDGOHC-NSHDSACASA-N 1 1 184.327 2.012 10 30 AEEEMO C=CCCC[C@H]([NH3+])[C@](C)(CC)N(C)C 85745986 572791493 /nfs/dbraw/zinc/79/14/93/572791493.db2.gz OBKNRODAWKDDKS-RYUDHWBXSA-N 1 1 198.354 2.400 10 30 AEEEMO C=CC[C@@H]([NH3+])C(C)(C)N(CC)CC 85739172 572791598 /nfs/dbraw/zinc/79/15/98/572791598.db2.gz HSRCQOWRPPSOJJ-SNVBAGLBSA-N 1 1 184.327 2.010 10 30 AEEEMO C=C[C@@H](NC)C(C)(C)[NH+]1CCCCC1 85741520 572791622 /nfs/dbraw/zinc/79/16/22/572791622.db2.gz JCJMWEQEUOVBSA-LLVKDONJSA-N 1 1 196.338 2.025 10 30 AEEEMO C=C[C@H]([NH2+]C)[C@](C)(CC)N(CC)CC 85748120 572792619 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177.291 2.276 10 30 AEEEMO C=CCC[N@H+]1CCCC(=C)C1 307742133 572794843 /nfs/dbraw/zinc/79/48/43/572794843.db2.gz KCTUCQNJLUSPKQ-UHFFFAOYSA-N 1 1 151.253 2.215 10 30 AEEEMO C=C[C@@H]([NH2+]C)[C@@](C)(CC)N1CCCC1 85749089 572795209 /nfs/dbraw/zinc/79/52/09/572795209.db2.gz UOVCPZMVHGVYAC-VXGBXAGGSA-N 1 1 196.338 2.025 10 30 AEEEMO C=CC[N@@H+]1CC[C@H](C)C[C@H]1C 307744380 572795127 /nfs/dbraw/zinc/79/51/27/572795127.db2.gz OLOKHUUJMGRVQC-VHSXEESVSA-N 1 1 153.269 2.293 10 30 AEEEMO C=CCC[C@@H]([NH3+])C(CC)(CC)N(C)C 85750727 572795508 /nfs/dbraw/zinc/79/55/08/572795508.db2.gz RNEXGZNLYPYERP-LLVKDONJSA-N 1 1 198.354 2.400 10 30 AEEEMO C=CCC[C@H]([NH3+])C(CC)(CC)N(C)C 85750728 572797095 /nfs/dbraw/zinc/79/70/95/572797095.db2.gz RNEXGZNLYPYERP-NSHDSACASA-N 1 1 198.354 2.400 10 30 AEEEMO C=C[C@H]([NH2+]C)[C@@](C)(CC)N1CCCC1 85749094 572797122 /nfs/dbraw/zinc/79/71/22/572797122.db2.gz UOVCPZMVHGVYAC-NWDGAFQWSA-N 1 1 196.338 2.025 10 30 AEEEMO C=CC[C@H]([NH3+])C(CC)(CC)N(C)C 85750712 572797136 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178.279 2.020 10 30 AEEEMO C=C(C)[C@@H]([NH2+]CCC)c1ncccn1 86027330 572847114 /nfs/dbraw/zinc/84/71/14/572847114.db2.gz KHXBURZYSWLJFH-SNVBAGLBSA-N 1 1 191.278 2.093 10 30 AEEEMO C#CC[N@H+](C)[C@H]1CCCC1(C)C 306973075 572847283 /nfs/dbraw/zinc/84/72/83/572847283.db2.gz WQTVEVQKPQYPBF-JTQLQIEISA-N 1 1 165.280 2.130 10 30 AEEEMO C[C@H](C1CC1)[N@H+](CC#N)CC1CC1 308152196 572847491 /nfs/dbraw/zinc/84/74/91/572847491.db2.gz OZLAPQCYPXTOAX-SECBINFHSA-N 1 1 178.279 2.020 10 30 AEEEMO C[C@H](C1CC1)[N@@H+](CC#N)CC1CC1 308152196 572847495 /nfs/dbraw/zinc/84/74/95/572847495.db2.gz OZLAPQCYPXTOAX-SECBINFHSA-N 1 1 178.279 2.020 10 30 AEEEMO CC[C@H](CC#N)[N@@H+](C)CCOC(C)C 87977667 572849208 /nfs/dbraw/zinc/84/92/08/572849208.db2.gz LYCSBXJBGZLHJQ-LLVKDONJSA-N 1 1 198.310 2.035 10 30 AEEEMO C=C(CC)C[N@H+]1CCC[C@H]2C[C@H]21 306979046 572847995 /nfs/dbraw/zinc/84/79/95/572847995.db2.gz BKXOWVZQXYAZNI-WDEREUQCSA-N 1 1 165.280 2.437 10 30 AEEEMO C=C(C)[C@H](NC)C(CC)(CC)[NH+](C)C 86058929 572848113 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C=C(C)C[C@H]([NH3+])C1(N(C)C)CCCC1 86062839 572853183 /nfs/dbraw/zinc/85/31/83/572853183.db2.gz HZMJXSKZEHOCFD-NSHDSACASA-N 1 1 196.338 2.154 10 30 AEEEMO C=C(C)C[N@H+](C)[C@H](C)[C@H]1CCCO1 308147043 572855529 /nfs/dbraw/zinc/85/55/29/572855529.db2.gz MFXLUILCMCCMRB-GHMZBOCLSA-N 1 1 183.295 2.062 10 30 AEEEMO C=C(C)C[N@H+](C)[C@H](C)[C@@H]1CCCO1 308147044 572855732 /nfs/dbraw/zinc/85/57/32/572855732.db2.gz MFXLUILCMCCMRB-MNOVXSKESA-N 1 1 183.295 2.062 10 30 AEEEMO CC[C@](C)(C=O)C[N@@H+]1C[C@@H](C)[C@@H](C)C1 86012166 572856078 /nfs/dbraw/zinc/85/60/78/572856078.db2.gz GRMDOFACUROHCC-TUAOUCFPSA-N 1 1 197.322 2.189 10 30 AEEEMO C#CCCC[N@H+]1CC2CCC1CC2 306932549 572856168 /nfs/dbraw/zinc/85/61/68/572856168.db2.gz CTZALKKVIUXTPC-UHFFFAOYSA-N 1 1 177.291 2.274 10 30 AEEEMO C=C(C)C[N@H+](C)[C@@H](C)[C@H]1CCCO1 308147046 572856292 /nfs/dbraw/zinc/85/62/92/572856292.db2.gz MFXLUILCMCCMRB-WDEREUQCSA-N 1 1 183.295 2.062 10 30 AEEEMO C=C(C)C[N@H+](C)[C@@H](C)[C@@H]1CCCO1 308147045 572856615 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198.354 2.259 10 30 AEEEMO C=C(C)CN(CC)C[C@](C)(CC)C[NH3+] 128472473 573043434 /nfs/dbraw/zinc/04/34/34/573043434.db2.gz PVAZONIQHPAFQT-GFCCVEGCSA-N 1 1 198.354 2.259 10 30 AEEEMO C=CCC[C@@H](C)[N@@H+](CC)C[C@@H](C)O 308234224 573043697 /nfs/dbraw/zinc/04/36/97/573043697.db2.gz QDRNILCXPKHONV-GHMZBOCLSA-N 1 1 185.311 2.044 10 30 AEEEMO C=CCC[C@H](C)[N@@H+](CC)C[C@H](C)O 308234226 573044482 /nfs/dbraw/zinc/04/44/82/573044482.db2.gz QDRNILCXPKHONV-QWRGUYRKSA-N 1 1 185.311 2.044 10 30 AEEEMO C=CCC[C@H](C)[N@@H+](CC)C[C@@H](C)O 308234227 573044625 /nfs/dbraw/zinc/04/46/25/573044625.db2.gz QDRNILCXPKHONV-WDEREUQCSA-N 1 1 185.311 2.044 10 30 AEEEMO CCC(CC)C[N@H+]1CCCC[C@@H]1C=O 128467756 573045160 /nfs/dbraw/zinc/04/51/60/573045160.db2.gz HOSIUEMSZOZEKT-GFCCVEGCSA-N 1 1 197.322 2.476 10 30 AEEEMO CCC(CC)C[N@H+]1CCC[C@H](C=O)C1 128466753 573046210 /nfs/dbraw/zinc/04/62/10/573046210.db2.gz DQACQIFOLXYBEK-LBPRGKRZSA-N 1 1 197.322 2.334 10 30 AEEEMO CC[C@H]1CCCC[N@H+]1CCC[C@H]1CO1 308486799 573047351 /nfs/dbraw/zinc/04/73/51/573047351.db2.gz NUFHNIYJJQPSAQ-RYUDHWBXSA-N 1 1 197.322 2.430 10 30 AEEEMO C=C(C[N@@H+]1CCCC[C@H]1CC)OC 308486900 573047741 /nfs/dbraw/zinc/04/77/41/573047741.db2.gz PMCYSEBKSQMBMB-LLVKDONJSA-N 1 1 183.295 2.411 10 30 AEEEMO C=C(C)C[N@@H+](CC)C[C@@](C)(CC)CN 128472240 573047742 /nfs/dbraw/zinc/04/77/42/573047742.db2.gz PVAZONIQHPAFQT-LBPRGKRZSA-N 1 1 198.354 2.259 10 30 AEEEMO C=C(C)C[N@H+](CC)C[C@@](C)(CC)CN 128472240 573047747 /nfs/dbraw/zinc/04/77/47/573047747.db2.gz PVAZONIQHPAFQT-LBPRGKRZSA-N 1 1 198.354 2.259 10 30 AEEEMO C=C(C)CN(CC)C[C@@](C)(CC)C[NH3+] 128472240 573047755 /nfs/dbraw/zinc/04/77/55/573047755.db2.gz PVAZONIQHPAFQT-LBPRGKRZSA-N 1 1 198.354 2.259 10 30 AEEEMO C=CCC[C@@H](C)[N@@H+](CC)C[C@H](C)O 308234225 573048204 /nfs/dbraw/zinc/04/82/04/573048204.db2.gz QDRNILCXPKHONV-MNOVXSKESA-N 1 1 185.311 2.044 10 30 AEEEMO C[N@@H+](CCC[C@H]1CO1)C1CCCCC1 308486848 573048588 /nfs/dbraw/zinc/04/85/88/573048588.db2.gz 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308846104 573084293 /nfs/dbraw/zinc/08/42/93/573084293.db2.gz PIWVNHIHJVXXHJ-NSHDSACASA-N 1 1 198.354 2.256 10 30 AEEEMO C=CCN(CC(C)(C)[NH3+])[C@@H](C)C(C)C 308846104 573084298 /nfs/dbraw/zinc/08/42/98/573084298.db2.gz PIWVNHIHJVXXHJ-NSHDSACASA-N 1 1 198.354 2.256 10 30 AEEEMO C[C@@H](CC#N)[N@@H+](C)[C@@H](C)C1CCC1 308252518 573085125 /nfs/dbraw/zinc/08/51/25/573085125.db2.gz IMVPIAIFLJJNOQ-UWVGGRQHSA-N 1 1 180.295 2.409 10 30 AEEEMO C[C@@H](C1CCCC1)[N@@H+](C)CCC#N 308252811 573085850 /nfs/dbraw/zinc/08/58/50/573085850.db2.gz ISALTTYFDGBQPJ-JTQLQIEISA-N 1 1 180.295 2.411 10 30 AEEEMO CCC[C@H](C)[N@@H+](C)CCC[C@H]1CO1 308253039 573086710 /nfs/dbraw/zinc/08/67/10/573086710.db2.gz GXYJGSMVUISYTI-QWRGUYRKSA-N 1 1 185.311 2.286 10 30 AEEEMO C[C@@H](C1CCC1)[N@H+](C)[C@H](C)CC#N 308252520 573086794 /nfs/dbraw/zinc/08/67/94/573086794.db2.gz IMVPIAIFLJJNOQ-ZJUUUORDSA-N 1 1 180.295 2.409 10 30 AEEEMO CCC[C@@H](C)[N@@H+](C)CCC[C@@H]1CO1 308253037 573087487 /nfs/dbraw/zinc/08/74/87/573087487.db2.gz GXYJGSMVUISYTI-GHMZBOCLSA-N 1 1 185.311 2.286 10 30 AEEEMO CC[C@@H]1CCC[N@H+]1CCC[C@H]1CO1 308258773 573088512 /nfs/dbraw/zinc/08/85/12/573088512.db2.gz LHDNTBBBXPZUST-MNOVXSKESA-N 1 1 183.295 2.040 10 30 AEEEMO CC[C@H]1CCC[N@H+]1CCC[C@@H]1CO1 308258778 573088790 /nfs/dbraw/zinc/08/87/90/573088790.db2.gz LHDNTBBBXPZUST-WDEREUQCSA-N 1 1 183.295 2.040 10 30 AEEEMO C=CCN(CC[C@@H]([NH3+])CCC)C1CC1 128680677 573089171 /nfs/dbraw/zinc/08/91/71/573089171.db2.gz OMMITTNSYHDKCP-NSHDSACASA-N 1 1 196.338 2.154 10 30 AEEEMO C=CCC[C@H](C)[N@H+](C)C[C@H](C)OC 308500347 573092170 /nfs/dbraw/zinc/09/21/70/573092170.db2.gz WKGUAVIYFKECAX-QWRGUYRKSA-N 1 1 185.311 2.308 10 30 AEEEMO C=C[C@H](C)C[N@@H+](C)Cc1cncs1 308258922 573092359 /nfs/dbraw/zinc/09/23/59/573092359.db2.gz MLWGHOCQVBOOTN-VIFPVBQESA-N 1 1 196.319 2.397 10 30 AEEEMO C=CCC[C@@H](C)[N@H+](C)C[C@H](C)OC 308500346 573093424 /nfs/dbraw/zinc/09/34/24/573093424.db2.gz WKGUAVIYFKECAX-MNOVXSKESA-N 1 1 185.311 2.308 10 30 AEEEMO C[N@@H+](CCC[C@@H]1CO1)CC(C)(C)C 308254897 573095040 /nfs/dbraw/zinc/09/50/40/573095040.db2.gz IHUYAXNADPOQGJ-SNVBAGLBSA-N 1 1 185.311 2.143 10 30 AEEEMO C=C[C@H](C)[N@@H+](C)Cc1cccnc1 308255895 573095265 /nfs/dbraw/zinc/09/52/65/573095265.db2.gz KLOOXOKPHARPTH-JTQLQIEISA-N 1 1 176.263 2.088 10 30 AEEEMO C=C1CCC[N@H+]([C@H](C)CCOC)C1 308501255 573095814 /nfs/dbraw/zinc/09/58/14/573095814.db2.gz WZXAGOGQIWSYFX-LLVKDONJSA-N 1 1 183.295 2.063 10 30 AEEEMO C=C1CCC[N@H+]([C@@H](C)CCOC)C1 308501256 573096431 /nfs/dbraw/zinc/09/64/31/573096431.db2.gz WZXAGOGQIWSYFX-NSHDSACASA-N 1 1 183.295 2.063 10 30 AEEEMO C[N@@H+](CCC[C@H]1CO1)CC(C)(C)C 308254896 573097244 /nfs/dbraw/zinc/09/72/44/573097244.db2.gz IHUYAXNADPOQGJ-JTQLQIEISA-N 1 1 185.311 2.143 10 30 AEEEMO C=C[C@H](C)[NH2+][C@H](C)c1nnc(C)s1 308220481 573098626 /nfs/dbraw/zinc/09/86/26/573098626.db2.gz BXJMKHHQLIBFNJ-NKWVEPMBSA-N 1 1 197.307 2.072 10 30 AEEEMO C=C[C@@H](C)[N@@H+](C)Cc1cccnc1 308255901 573098975 /nfs/dbraw/zinc/09/89/75/573098975.db2.gz KLOOXOKPHARPTH-SNVBAGLBSA-N 1 1 176.263 2.088 10 30 AEEEMO CC#CC[N@@H+](C[C@@H]1C[C@@H]1C)C(C)C 308257115 573101058 /nfs/dbraw/zinc/10/10/58/573101058.db2.gz KEWFJHYTYSVDDX-RYUDHWBXSA-N 1 1 179.307 2.376 10 30 AEEEMO C=CC[C@H](C)[C@@H](C)[N@@H+](C)CCC#N 308256980 573101295 /nfs/dbraw/zinc/10/12/95/573101295.db2.gz LFFCEBONLPPVQU-WDEREUQCSA-N 1 1 180.295 2.433 10 30 AEEEMO C=CCCC[N@H+](C)Cc1cc[nH]c1 308257401 573102516 /nfs/dbraw/zinc/10/25/16/573102516.db2.gz KLUCPZYLJHFSAI-UHFFFAOYSA-N 1 1 178.279 2.413 10 30 AEEEMO CC(C)[C@H](C)[N@@H+](C)CCC[C@H]1CO1 308256410 573102752 /nfs/dbraw/zinc/10/27/52/573102752.db2.gz JTQHYNDXRYYVMF-QWRGUYRKSA-N 1 1 185.311 2.142 10 30 AEEEMO C=CC[C@H](C)[C@H](C)[N@@H+](C)CCC#N 308256979 573102929 /nfs/dbraw/zinc/10/29/29/573102929.db2.gz LFFCEBONLPPVQU-QWRGUYRKSA-N 1 1 180.295 2.433 10 30 AEEEMO C=CC[C@@H](C)[C@H](C)[N@@H+](C)CCC#N 308256978 573103827 /nfs/dbraw/zinc/10/38/27/573103827.db2.gz 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C=CCN(CCC)[C@@H](C[NH3+])CCC 211651051 573108384 /nfs/dbraw/zinc/10/83/84/573108384.db2.gz QFHPNHMRQDRNTI-LLVKDONJSA-N 1 1 184.327 2.012 10 30 AEEEMO C=CC[N@H+](CCC)[C@H](CN)CCC 211650970 573108630 /nfs/dbraw/zinc/10/86/30/573108630.db2.gz QFHPNHMRQDRNTI-NSHDSACASA-N 1 1 184.327 2.012 10 30 AEEEMO C=CCN(CCC)[C@H](C[NH3+])CCC 211650970 573108636 /nfs/dbraw/zinc/10/86/36/573108636.db2.gz QFHPNHMRQDRNTI-NSHDSACASA-N 1 1 184.327 2.012 10 30 AEEEMO C[N@@H+](CCC[C@H]1CO1)C1CCCC1 308262943 573109683 /nfs/dbraw/zinc/10/96/83/573109683.db2.gz NQEVBWIJKPFFLH-NSHDSACASA-N 1 1 183.295 2.040 10 30 AEEEMO C=C[C@H](C)C[N@@H+](C)Cc1ccc[nH]1 308264023 573109700 /nfs/dbraw/zinc/10/97/00/573109700.db2.gz OWOTVACUPFEZRJ-JTQLQIEISA-N 1 1 178.279 2.269 10 30 AEEEMO C[N@@H+](CCC[C@@H]1CO1)C1CCCC1 308262942 573110543 /nfs/dbraw/zinc/11/05/43/573110543.db2.gz NQEVBWIJKPFFLH-LLVKDONJSA-N 1 1 183.295 2.040 10 30 AEEEMO C=C[C@H](C)C[N@@H+](C)C[C@H]1CCSC1 308264481 573112899 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/nfs/dbraw/zinc/12/76/17/573127617.db2.gz GPRJEPHRKRHPIX-WCBMZHEXSA-N 1 1 177.251 2.302 10 30 AEEEMO CC[C@H](C)[C@H](C#N)n1cc[nH+]c1C 259601371 573129863 /nfs/dbraw/zinc/12/98/63/573129863.db2.gz GPRJEPHRKRHPIX-WPRPVWTQSA-N 1 1 177.251 2.302 10 30 AEEEMO N#CC1([C@@H]([NH3+])c2ccccc2F)CC1 259340964 573130169 /nfs/dbraw/zinc/13/01/69/573130169.db2.gz JKBQDANGIZJBQJ-JTQLQIEISA-N 1 1 190.221 2.129 10 30 AEEEMO CC[C@@H](C)[N@@H+](CC)CCC[C@H]1CO1 308280171 573132733 /nfs/dbraw/zinc/13/27/33/573132733.db2.gz XKMGOWUETZWDEA-MNOVXSKESA-N 1 1 185.311 2.286 10 30 AEEEMO C=C(C)C[NH2+][C@@H](C)c1cc(C)on1 308278988 573133696 /nfs/dbraw/zinc/13/36/96/573133696.db2.gz WEQBRBBPPYVNIY-VIFPVBQESA-N 1 1 180.251 2.210 10 30 AEEEMO N#CC1([C@H]([NH3+])c2ccccc2F)CC1 259340969 573133778 /nfs/dbraw/zinc/13/37/78/573133778.db2.gz JKBQDANGIZJBQJ-SNVBAGLBSA-N 1 1 190.221 2.129 10 30 AEEEMO CC[C@H](C)[N@@H+](CC)CCC[C@@H]1CO1 308280173 573133832 /nfs/dbraw/zinc/13/38/32/573133832.db2.gz XKMGOWUETZWDEA-WDEREUQCSA-N 1 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180.295 2.411 10 30 AEEEMO C[NH2+][C@@H](S)c1ccccc1C 259492355 573534081 /nfs/dbraw/zinc/53/40/81/573534081.db2.gz RKBOVFCOLYCSKD-VIFPVBQESA-N 1 1 167.277 2.143 10 30 AEEEMO CC1(C)CC[C@H](C#N)C[N@H+]1C1CC1 259495089 573534333 /nfs/dbraw/zinc/53/43/33/573534333.db2.gz SMNMIYTUVGHTDW-SECBINFHSA-N 1 1 178.279 2.163 10 30 AEEEMO C=CC[N@@H+](CC)CCCCCOC 393531588 573536100 /nfs/dbraw/zinc/53/61/00/573536100.db2.gz AESMIOIHVOUBPS-UHFFFAOYSA-N 1 1 185.311 2.311 10 30 AEEEMO CC(C)[N@H+]1CCC[C@H](CCC#N)C1 259493624 573538686 /nfs/dbraw/zinc/53/86/86/573538686.db2.gz SWVUAGFQXOKZAC-NSHDSACASA-N 1 1 180.295 2.411 10 30 AEEEMO C=CC[N@@H+]1CC[C@@H](C#N)CC1(C)C 259503285 573548615 /nfs/dbraw/zinc/54/86/15/573548615.db2.gz TXWIJFGFVAWOEG-SNVBAGLBSA-N 1 1 178.279 2.187 10 30 AEEEMO C=C[C@H](C)NC(C)(C)C[NH+](CC)CC 308629348 573550336 /nfs/dbraw/zinc/55/03/36/573550336.db2.gz ANDBAMRPJLGZNZ-NSHDSACASA-N 1 1 198.354 2.271 10 30 AEEEMO C=C[C@H](C)[NH2+][C@H](COC)c1ccco1 308628466 573550771 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583161121 /nfs/dbraw/zinc/16/11/21/583161121.db2.gz PGUPEXQNWNWTMG-LLVKDONJSA-N 1 1 177.291 2.274 10 30 AEEEMO C#C[C@@H]1CCC[N@H+]([C@@H](C)CCC#N)C1 847018934 583161132 /nfs/dbraw/zinc/16/11/32/583161132.db2.gz NJWHGAGTWWORIZ-NWDGAFQWSA-N 1 1 190.290 2.024 10 30 AEEEMO C#C[C@H]1CCC[N@H+]([C@@H](C)CCC#N)C1 847018936 583161142 /nfs/dbraw/zinc/16/11/42/583161142.db2.gz NJWHGAGTWWORIZ-RYUDHWBXSA-N 1 1 190.290 2.024 10 30 AEEEMO C#C[C@H]1CCC[N@H+]([C@H](C)CCC#N)C1 847018918 583161149 /nfs/dbraw/zinc/16/11/49/583161149.db2.gz NJWHGAGTWWORIZ-NEPJUHHUSA-N 1 1 190.290 2.024 10 30 AEEEMO C#C[C@@H]1CCC[N@H+](CC(=C)Cl)C1 847024397 583161156 /nfs/dbraw/zinc/16/11/56/583161156.db2.gz QKCDTNVIMIILBC-SNVBAGLBSA-N 1 1 183.682 2.084 10 30 AEEEMO C#C[C@H]1CCC[N@H+](C2CCCC2)C1 847021788 583161173 /nfs/dbraw/zinc/16/11/73/583161173.db2.gz PGUPEXQNWNWTMG-NSHDSACASA-N 1 1 177.291 2.274 10 30 AEEEMO C#C[C@@H]1CCC[N@H+](CCCSC)C1 847026968 583161294 /nfs/dbraw/zinc/16/12/94/583161294.db2.gz RECQSOGWIGSSNZ-LLVKDONJSA-N 1 1 197.347 2.085 10 30 AEEEMO C#C[C@H]1CCC[N@H+](CCCC)C1 847023670 583161333 /nfs/dbraw/zinc/16/13/33/583161333.db2.gz NRFJJKOTUJYOBP-NSHDSACASA-N 1 1 165.280 2.132 10 30 AEEEMO C#C[C@@H]1CCC[N@H+](C/C=C/Cl)C1 847026597 583161348 /nfs/dbraw/zinc/16/13/48/583161348.db2.gz QDIVBLMIDHUKOJ-DFVUYQKZSA-N 1 1 183.682 2.084 10 30 AEEEMO C#C[C@@H]1CCC[N@@H+](CC2=CCCC2)C1 847036021 583161376 /nfs/dbraw/zinc/16/13/76/583161376.db2.gz OIJSKPOJRCZCOR-GFCCVEGCSA-N 1 1 189.302 2.442 10 30 AEEEMO C#C[C@H]1CCC[N@H+](CCC(C)C)C1 847028441 583161381 /nfs/dbraw/zinc/16/13/81/583161381.db2.gz YFVNCOCRZQQGKM-LBPRGKRZSA-N 1 1 179.307 2.378 10 30 AEEEMO C#C[C@@H]1CCC[N@@H+](CC2CCC2)C1 847038779 583161447 /nfs/dbraw/zinc/16/14/47/583161447.db2.gz YTCXBTZYFMMPFJ-LLVKDONJSA-N 1 1 177.291 2.132 10 30 AEEEMO C#C[C@@H]1CCC[N@H+](C/C=C\Cl)C1 847026595 583161450 /nfs/dbraw/zinc/16/14/50/583161450.db2.gz QDIVBLMIDHUKOJ-AYYIZTPMSA-N 1 1 183.682 2.084 10 30 AEEEMO C#C[C@H]1CCC[N@H+](C/C=C/Cl)C1 847026600 583161455 /nfs/dbraw/zinc/16/14/55/583161455.db2.gz QDIVBLMIDHUKOJ-RWCYGVJQSA-N 1 1 183.682 2.084 10 30 AEEEMO C#C[C@H]1CCC[N@H+]([C@H]2C=CCCC2)C1 847025225 583161467 /nfs/dbraw/zinc/16/14/67/583161467.db2.gz NGOWFRBGOQGEJL-STQMWFEESA-N 1 1 189.302 2.440 10 30 AEEEMO C#C[C@H]1CCC[N@@H+](CC2=CCCC2)C1 847036022 583161555 /nfs/dbraw/zinc/16/15/55/583161555.db2.gz OIJSKPOJRCZCOR-LBPRGKRZSA-N 1 1 189.302 2.442 10 30 AEEEMO C#C[C@@H]1CCC[N@H+]([C@H]2C=CCCC2)C1 847025215 583161728 /nfs/dbraw/zinc/16/17/28/583161728.db2.gz NGOWFRBGOQGEJL-OLZOCXBDSA-N 1 1 189.302 2.440 10 30 AEEEMO C#C[C@H]1CCC[N@H+](CCCSC)C1 847026970 583161766 /nfs/dbraw/zinc/16/17/66/583161766.db2.gz RECQSOGWIGSSNZ-NSHDSACASA-N 1 1 197.347 2.085 10 30 AEEEMO C#C[C@H]1CCC[N@H+]([C@@H]2C=CCCC2)C1 847025219 583161772 /nfs/dbraw/zinc/16/17/72/583161772.db2.gz NGOWFRBGOQGEJL-QWHCGFSZSA-N 1 1 189.302 2.440 10 30 AEEEMO C#C[C@@H]1CCC[N@H+](CCC(C)C)C1 847028440 583161795 /nfs/dbraw/zinc/16/17/95/583161795.db2.gz YFVNCOCRZQQGKM-GFCCVEGCSA-N 1 1 179.307 2.378 10 30 AEEEMO C#C[C@H]1CCC[N@H+](C/C=C\Cl)C1 847026598 583161802 /nfs/dbraw/zinc/16/18/02/583161802.db2.gz QDIVBLMIDHUKOJ-OAQKJQOQSA-N 1 1 183.682 2.084 10 30 AEEEMO C#C[C@@H]1CCC[N@H+](C[Si](C)(C)C)C1 847026673 583161833 /nfs/dbraw/zinc/16/18/33/583161833.db2.gz QPDKXMWLBFHRTH-LLVKDONJSA-N 1 1 195.382 2.209 10 30 AEEEMO C#C[C@H]1CCC[N@H+](C[Si](C)(C)C)C1 847026681 583161838 /nfs/dbraw/zinc/16/18/38/583161838.db2.gz QPDKXMWLBFHRTH-NSHDSACASA-N 1 1 195.382 2.209 10 30 AEEEMO C#C[C@@H]1CCC[N@H+]([C@@H]2C=CCCC2)C1 847025208 583161904 /nfs/dbraw/zinc/16/19/04/583161904.db2.gz NGOWFRBGOQGEJL-CHWSQXEVSA-N 1 1 189.302 2.440 10 30 AEEEMO CCON=C1CCC[N@H+]2CCCC[C@H]12 848404950 583167393 /nfs/dbraw/zinc/16/73/93/583167393.db2.gz VBEWMYBAIWKDMT-LLVKDONJSA-N 1 1 196.294 2.027 10 30 AEEEMO CCON=C1CCC[N@H+]2CCCC[C@@H]12 848404951 583167831 /nfs/dbraw/zinc/16/78/31/583167831.db2.gz VBEWMYBAIWKDMT-NSHDSACASA-N 1 1 196.294 2.027 10 30 AEEEMO C=C(C)CCO[NH+]=C(N)[C@H]1C[C@@H]1C 848523213 583168893 /nfs/dbraw/zinc/16/88/93/583168893.db2.gz ZXYYBAUATOHAJQ-IUCAKERBSA-N 1 1 182.267 2.107 10 30 AEEEMO C=C(C)CCO[NH+]=C(N)[C@H]1C[C@H]1C 848523211 583168898 /nfs/dbraw/zinc/16/88/98/583168898.db2.gz ZXYYBAUATOHAJQ-BDAKNGLRSA-N 1 1 182.267 2.107 10 30 AEEEMO C=C(C)CCO[NH+]=C(N)[C@@H]1C[C@@H]1C 848523212 583169008 /nfs/dbraw/zinc/16/90/08/583169008.db2.gz ZXYYBAUATOHAJQ-DTWKUNHWSA-N 1 1 182.267 2.107 10 30 AEEEMO C=CCCCO[NH+]=C(N)[C@H]1C[C@@H]1C 848519575 583169051 /nfs/dbraw/zinc/16/90/51/583169051.db2.gz OOTMYEGDAGJRGG-IUCAKERBSA-N 1 1 182.267 2.107 10 30 AEEEMO C=C(C)CCO[NH+]=C(N)[C@@H]1C[C@H]1C 848523214 583169055 /nfs/dbraw/zinc/16/90/55/583169055.db2.gz ZXYYBAUATOHAJQ-RKDXNWHRSA-N 1 1 182.267 2.107 10 30 AEEEMO C=C(CC)CO[NH+]=C(N)[C@H]1C[C@@H]1C 848520514 583169067 /nfs/dbraw/zinc/16/90/67/583169067.db2.gz QAXOMIGQHCEPGW-IUCAKERBSA-N 1 1 182.267 2.107 10 30 AEEEMO C=CCCCCO[NH+]=C(N)[C@@H]1C[C@H]1C 848523205 583169083 /nfs/dbraw/zinc/16/90/83/583169083.db2.gz ZXFGUSLLXAERKY-NXEZZACHSA-N 1 1 196.294 2.497 10 30 AEEEMO C=C(CC)CO[NH+]=C(N)[C@@H]1C[C@@H]1C 848520513 583169102 /nfs/dbraw/zinc/16/91/02/583169102.db2.gz QAXOMIGQHCEPGW-DTWKUNHWSA-N 1 1 182.267 2.107 10 30 AEEEMO C=CCCCO[NH+]=C(N)[C@H]1C[C@H]1C 848519573 583169112 /nfs/dbraw/zinc/16/91/12/583169112.db2.gz OOTMYEGDAGJRGG-BDAKNGLRSA-N 1 1 182.267 2.107 10 30 AEEEMO C=CCCCO[NH+]=C(N)[C@@H]1C[C@H]1C 848519576 583169189 /nfs/dbraw/zinc/16/91/89/583169189.db2.gz OOTMYEGDAGJRGG-RKDXNWHRSA-N 1 1 182.267 2.107 10 30 AEEEMO C=CCCCCO[NH+]=C(N)[C@H]1C[C@@H]1C 848523207 583169213 /nfs/dbraw/zinc/16/92/13/583169213.db2.gz ZXFGUSLLXAERKY-UWVGGRQHSA-N 1 1 196.294 2.497 10 30 AEEEMO C=CCCCCO[NH+]=C(N)[C@@H]1C[C@@H]1C 848523208 583169282 /nfs/dbraw/zinc/16/92/82/583169282.db2.gz ZXFGUSLLXAERKY-VHSXEESVSA-N 1 1 196.294 2.497 10 30 AEEEMO C=C(CC)CO[NH+]=C(N)[C@H]1C[C@H]1C 848520510 583169288 /nfs/dbraw/zinc/16/92/88/583169288.db2.gz QAXOMIGQHCEPGW-BDAKNGLRSA-N 1 1 182.267 2.107 10 30 AEEEMO C=C(CC)CO[NH+]=C(N)[C@@H]1C[C@H]1C 848520517 583169441 /nfs/dbraw/zinc/16/94/41/583169441.db2.gz QAXOMIGQHCEPGW-RKDXNWHRSA-N 1 1 182.267 2.107 10 30 AEEEMO C=CCCCCO[NH+]=C(N)[C@H]1C[C@H]1C 848523210 583169477 /nfs/dbraw/zinc/16/94/77/583169477.db2.gz ZXFGUSLLXAERKY-ZJUUUORDSA-N 1 1 196.294 2.497 10 30 AEEEMO C=CCCCO[NH+]=C(N)[C@@H]1C[C@@H]1C 848519574 583169487 /nfs/dbraw/zinc/16/94/87/583169487.db2.gz OOTMYEGDAGJRGG-DTWKUNHWSA-N 1 1 182.267 2.107 10 30 AEEEMO C#C[C@H]1CCC[N@H+](CC2(C)CC2)C1 848924545 583170602 /nfs/dbraw/zinc/17/06/02/583170602.db2.gz VAQVQDYMVDRDQO-NSHDSACASA-N 1 1 177.291 2.132 10 30 AEEEMO C#C[C@H]1CCC[N@@H+](Cc2ccco2)C1 848924290 583170899 /nfs/dbraw/zinc/17/08/99/583170899.db2.gz ZZLHORFVCOARTQ-NSHDSACASA-N 1 1 189.258 2.125 10 30 AEEEMO C#C[C@@H]1CCC[N@H+](CC2(C)CC2)C1 848924544 583171024 /nfs/dbraw/zinc/17/10/24/583171024.db2.gz VAQVQDYMVDRDQO-LLVKDONJSA-N 1 1 177.291 2.132 10 30 AEEEMO C#C[C@H]1CCC[N@@H+](Cc2ccoc2)C1 848923206 583171073 /nfs/dbraw/zinc/17/10/73/583171073.db2.gz BICYEKIAHXGOBL-NSHDSACASA-N 1 1 189.258 2.125 10 30 AEEEMO C#C[C@@H]1CCC[N@@H+](Cc2ccoc2)C1 848923205 583171111 /nfs/dbraw/zinc/17/11/11/583171111.db2.gz BICYEKIAHXGOBL-LLVKDONJSA-N 1 1 189.258 2.125 10 30 AEEEMO C#C[C@@H]1CCC[N@@H+](Cc2ccco2)C1 848924289 583171273 /nfs/dbraw/zinc/17/12/73/583171273.db2.gz ZZLHORFVCOARTQ-LLVKDONJSA-N 1 1 189.258 2.125 10 30 AEEEMO C#CCOCC[N@H+](C)[C@H](C)C(C)(C)C 851724611 583190167 /nfs/dbraw/zinc/19/01/67/583190167.db2.gz BRQAXRUKRCAFTJ-LLVKDONJSA-N 1 1 197.322 2.003 10 30 AEEEMO C#CCOCC[N@H+](C)[C@@H](C)C(C)(C)C 851724613 583190199 /nfs/dbraw/zinc/19/01/99/583190199.db2.gz BRQAXRUKRCAFTJ-NSHDSACASA-N 1 1 197.322 2.003 10 30 AEEEMO C=C(C)C[N@@H+](CC)CCOC(F)F 851720507 583190609 /nfs/dbraw/zinc/19/06/09/583190609.db2.gz LVKYVABWCVMTPK-UHFFFAOYSA-N 1 1 193.237 2.124 10 30 AEEEMO C#CCOCC[N@H+](CCC)CC(C)C 851739274 583191252 /nfs/dbraw/zinc/19/12/52/583191252.db2.gz HNAJHCBNRPHBFS-UHFFFAOYSA-N 1 1 197.322 2.004 10 30 AEEEMO C=CC[N@H+](CCOC(F)F)C(C)C 851730296 583191848 /nfs/dbraw/zinc/19/18/48/583191848.db2.gz BFZQBBWCXQPDAE-UHFFFAOYSA-N 1 1 193.237 2.122 10 30 AEEEMO C#CC[N@@H+](CC#CC)CCC1CCC1 851783304 583192778 /nfs/dbraw/zinc/19/27/78/583192778.db2.gz ACCIYRSJLHPQQD-UHFFFAOYSA-N 1 1 189.302 2.135 10 30 AEEEMO C#CC[N@H+](CC)C[C@@H]1CC[C@@H]2C[C@@H]2C1 851798611 583196207 /nfs/dbraw/zinc/19/62/07/583196207.db2.gz GYXVAQIOFOCPCJ-UPJWGTAASA-N 1 1 191.318 2.378 10 30 AEEEMO C#CC[N@H+](CC)C[C@@H]1CC[C@H]2C[C@H]2C1 851798607 583196769 /nfs/dbraw/zinc/19/67/69/583196769.db2.gz GYXVAQIOFOCPCJ-FRRDWIJNSA-N 1 1 191.318 2.378 10 30 AEEEMO C=C(C)C[N@H+](C)Cc1cccc(F)n1 851909303 583198967 /nfs/dbraw/zinc/19/89/67/583198967.db2.gz AUGWANXYDNIQQI-UHFFFAOYSA-N 1 1 194.253 2.229 10 30 AEEEMO C#CC[N@@H+](C[C@H]1C[C@@H]2C[C@@H]2C1)C1CC1 851938720 583199861 /nfs/dbraw/zinc/19/98/61/583199861.db2.gz XAWHVJWZGPGIOG-ZSBIGDGJSA-N 1 1 189.302 2.130 10 30 AEEEMO C#CC[N@H+](C)C[C@@H]1CCCC[C@@H]1C 851977539 583200308 /nfs/dbraw/zinc/20/03/08/583200308.db2.gz CJSRIUDUXPWGOS-RYUDHWBXSA-N 1 1 179.307 2.378 10 30 AEEEMO C#CC[N@H+](C)C[C@H]1CCCC[C@H]1C 851977540 583200471 /nfs/dbraw/zinc/20/04/71/583200471.db2.gz CJSRIUDUXPWGOS-VXGBXAGGSA-N 1 1 179.307 2.378 10 30 AEEEMO C#CC[N@H+](CCC=C(C)C)C1CC1 851937907 583200659 /nfs/dbraw/zinc/20/06/59/583200659.db2.gz DTWIXMQXJQQOHL-UHFFFAOYSA-N 1 1 177.291 2.440 10 30 AEEEMO C#CC[N@@H+](CCC1CCC1)C1CC1 851937689 583200782 /nfs/dbraw/zinc/20/07/82/583200782.db2.gz ATMZXSRJSQVBKU-UHFFFAOYSA-N 1 1 177.291 2.274 10 30 AEEEMO C#CC[N@H+](C)C[C@H]1CCCC[C@@H]1C 851977538 583201484 /nfs/dbraw/zinc/20/14/84/583201484.db2.gz CJSRIUDUXPWGOS-NWDGAFQWSA-N 1 1 179.307 2.378 10 30 AEEEMO C#CC[N@H+](C)C[C@@H]1CCCC[C@H]1C 851977537 583201593 /nfs/dbraw/zinc/20/15/93/583201593.db2.gz CJSRIUDUXPWGOS-NEPJUHHUSA-N 1 1 179.307 2.378 10 30 AEEEMO C=CCC[N@H+](C)Cc1cccc(F)n1 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/nfs/dbraw/zinc/30/58/63/583305863.db2.gz LDHGOKPBWJIQAC-SECBINFHSA-N 1 1 195.291 2.003 10 30 AEEEMO C=CC[C@@H]1CCC(=[NH+]n2cccn2)C1 863163482 583305885 /nfs/dbraw/zinc/30/58/85/583305885.db2.gz FSYQINADPYAMJT-SNVBAGLBSA-N 1 1 189.262 2.463 10 30 AEEEMO C=CC[C@H]1CCC(=[NH+]n2cccn2)C1 863163481 583305896 /nfs/dbraw/zinc/30/58/96/583305896.db2.gz FSYQINADPYAMJT-JTQLQIEISA-N 1 1 189.262 2.463 10 30 AEEEMO CC(=[NH+]n1cccn1)[C@H]1CC1(C)C 863163949 583306068 /nfs/dbraw/zinc/30/60/68/583306068.db2.gz UWMBWCACBGELIB-SECBINFHSA-N 1 1 177.251 2.153 10 30 AEEEMO C[C@@H]1CCCC(=[NH+]n2cccn2)C1 863166375 583306093 /nfs/dbraw/zinc/30/60/93/583306093.db2.gz ZGWJNZKGTWFQCX-SECBINFHSA-N 1 1 177.251 2.297 10 30 AEEEMO CC(=[NH+]n1cccn1)[C@@H]1CC1(C)C 863163950 583306135 /nfs/dbraw/zinc/30/61/35/583306135.db2.gz UWMBWCACBGELIB-VIFPVBQESA-N 1 1 177.251 2.153 10 30 AEEEMO c1cnn([NH+]=C2CCC23CCC3)c1 863164059 583306169 /nfs/dbraw/zinc/30/61/69/583306169.db2.gz YUQRSXRVRWHTQT-UHFFFAOYSA-N 1 1 175.235 2.051 10 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/nfs/dbraw/zinc/30/64/80/583306480.db2.gz JOTJWCLPSDAHHT-SNVBAGLBSA-N 1 1 175.235 2.073 10 30 AEEEMO C(=[NH+]n1cccn1)C1CCCCC1 863166435 583306507 /nfs/dbraw/zinc/30/65/07/583306507.db2.gz ZZEWUIPHIIOBBW-UHFFFAOYSA-N 1 1 177.251 2.297 10 30 AEEEMO CC(=[NH+]n1cccn1)C1CCCC1 863165523 583306513 /nfs/dbraw/zinc/30/65/13/583306513.db2.gz DBISYKRUSXWZRW-UHFFFAOYSA-N 1 1 177.251 2.297 10 30 AEEEMO CC(CC1CCC1)=[NH+]n1cccn1 863164138 583306619 /nfs/dbraw/zinc/30/66/19/583306619.db2.gz BUIYEIJANPWUFF-UHFFFAOYSA-N 1 1 177.251 2.297 10 30 AEEEMO C=CCCC(CC)=[NH+]n1cccn1 863165700 583306642 /nfs/dbraw/zinc/30/66/42/583306642.db2.gz LNXTXGXAHDBUQZ-UHFFFAOYSA-N 1 1 177.251 2.463 10 30 AEEEMO c1cnn([NH+]=C2CC3(CCC3)C2)c1 863164792 583306645 /nfs/dbraw/zinc/30/66/45/583306645.db2.gz VIMJCYXPKCQENX-UHFFFAOYSA-N 1 1 175.235 2.051 10 30 AEEEMO c1cnn([NH+]=C2CCCCCC2)c1 863165702 583306723 /nfs/dbraw/zinc/30/67/23/583306723.db2.gz LPFUOOLBVPPRNG-UHFFFAOYSA-N 1 1 177.251 2.441 10 30 AEEEMO CC1(C)CCC(=[NH+]n2cccn2)C1 863164433 583306727 /nfs/dbraw/zinc/30/67/27/583306727.db2.gz JTVCATVZPDCWIK-UHFFFAOYSA-N 1 1 177.251 2.297 10 30 AEEEMO CCCC(CC)=[NH+]n1cccn1 863164760 583306851 /nfs/dbraw/zinc/30/68/51/583306851.db2.gz UUMFHWCGTUSGCT-UHFFFAOYSA-N 1 1 165.240 2.297 10 30 AEEEMO CCC(C=[NH+]n1cccn1)CC 863165498 583306892 /nfs/dbraw/zinc/30/68/92/583306892.db2.gz BWIWUFBGURPIQT-UHFFFAOYSA-N 1 1 165.240 2.153 10 30 AEEEMO c1cnn([NH+]=C2CC[C@H]2C2CCC2)c1 863163824 583306939 /nfs/dbraw/zinc/30/69/39/583306939.db2.gz QBGYQWYUBLYIEK-JTQLQIEISA-N 1 1 189.262 2.297 10 30 AEEEMO c1cnn([NH+]=C2CCC3(CC2)CC3)c1 863164187 583306943 /nfs/dbraw/zinc/30/69/43/583306943.db2.gz DMPJQVZMGCDXEI-UHFFFAOYSA-N 1 1 189.262 2.441 10 30 AEEEMO C=C(C)CCO[NH+]=C(N)C1CCC1 871765933 583355035 /nfs/dbraw/zinc/35/50/35/583355035.db2.gz QAJBOACRJJTUSL-UHFFFAOYSA-N 1 1 182.267 2.251 10 30 AEEEMO C#CCCCCCC[N@H+](C)CCC#N 876525678 583387314 /nfs/dbraw/zinc/38/73/14/583387314.db2.gz NNGYQZZUFRRXAO-UHFFFAOYSA-N 1 1 192.306 2.416 10 30 AEEEMO C=CC[N@H+](CCC[C@@H]1CCO1)C(C)C 876600989 583387897 /nfs/dbraw/zinc/38/78/97/583387897.db2.gz WMYMWYLINGGSCX-GFCCVEGCSA-N 1 1 197.322 2.452 10 30 AEEEMO C=CC[N@H+](CCC[C@H]1CCO1)C(C)C 876600990 583388079 /nfs/dbraw/zinc/38/80/79/583388079.db2.gz WMYMWYLINGGSCX-LBPRGKRZSA-N 1 1 197.322 2.452 10 30 AEEEMO C#C[C@@H](C)[N@H+](C)CCC(C)(C)SC 877479935 583393789 /nfs/dbraw/zinc/39/37/89/583393789.db2.gz HQYCLQYYVBPNGM-SNVBAGLBSA-N 1 1 199.363 2.472 10 30 AEEEMO C#C[C@H](C)[N@@H+](C)CC1CCSCC1 877479931 583393814 /nfs/dbraw/zinc/39/38/14/583393814.db2.gz HQFQMJHBLIIKHN-JTQLQIEISA-N 1 1 197.347 2.083 10 30 AEEEMO C#C[C@@H](C)[N@@H+](C)CC1CCSCC1 877479932 583394579 /nfs/dbraw/zinc/39/45/79/583394579.db2.gz HQFQMJHBLIIKHN-SNVBAGLBSA-N 1 1 197.347 2.083 10 30 AEEEMO C#C[C@H](C)[N@H+](C)CCC(C)(C)SC 877479933 583394736 /nfs/dbraw/zinc/39/47/36/583394736.db2.gz HQYCLQYYVBPNGM-JTQLQIEISA-N 1 1 199.363 2.472 10 30 AEEEMO C=CC[C@@H](C)[N@H+]1CCOC(C)(C)C1 877898129 583398856 /nfs/dbraw/zinc/39/88/56/583398856.db2.gz VMUOVNLNOVQLFD-SNVBAGLBSA-N 1 1 183.295 2.062 10 30 AEEEMO C=CC[C@H](C)[N@H+]1CCOC(C)(C)C1 877898128 583399066 /nfs/dbraw/zinc/39/90/66/583399066.db2.gz VMUOVNLNOVQLFD-JTQLQIEISA-N 1 1 183.295 2.062 10 30 AEEEMO C=C(C)C[N@@H+](CC)CC[C@@H](O)C(C)C 877934488 583399853 /nfs/dbraw/zinc/39/98/53/583399853.db2.gz BQEKIVJQTXZAAX-GFCCVEGCSA-N 1 1 199.338 2.291 10 30 AEEEMO C=C(C)C[N@@H+](CC)CC[C@H](O)C(C)C 877934489 583399881 /nfs/dbraw/zinc/39/98/81/583399881.db2.gz BQEKIVJQTXZAAX-LBPRGKRZSA-N 1 1 199.338 2.291 10 30 AEEEMO C=C(C)C[N@@H+](CC)C[C@H]1C[C@@H](OC)C1 877935138 583400318 /nfs/dbraw/zinc/40/03/18/583400318.db2.gz IZZNOBOFVCNSAL-TXEJJXNPSA-N 1 1 197.322 2.309 10 30 AEEEMO C=CC[C@@H](C)[N@@H+](C)Cc1cc(C)on1 877958874 583400564 /nfs/dbraw/zinc/40/05/64/583400564.db2.gz YEWZRDSFZNACOH-SECBINFHSA-N 1 1 194.278 2.379 10 30 AEEEMO C=CC[C@H](C)[N@@H+]1CCO[C@H](CC)C1 877957431 583400623 /nfs/dbraw/zinc/40/06/23/583400623.db2.gz JYJWSYKNQFECGU-WDEREUQCSA-N 1 1 183.295 2.062 10 30 AEEEMO C=CC[C@@H](C)[N@@H+]1CCO[C@@H](CC)C1 877957329 583400829 /nfs/dbraw/zinc/40/08/29/583400829.db2.gz JYJWSYKNQFECGU-MNOVXSKESA-N 1 1 183.295 2.062 10 30 AEEEMO C=CC[C@@H](C)[N@@H+]1CCO[C@H](CC)C1 877957328 583400847 /nfs/dbraw/zinc/40/08/47/583400847.db2.gz JYJWSYKNQFECGU-GHMZBOCLSA-N 1 1 183.295 2.062 10 30 AEEEMO C=CC[C@H](C)[N@@H+]1CCO[C@@H](CC)C1 877957330 583401196 /nfs/dbraw/zinc/40/11/96/583401196.db2.gz JYJWSYKNQFECGU-QWRGUYRKSA-N 1 1 183.295 2.062 10 30 AEEEMO C=CC[C@H](C)[N@@H+](C)Cc1cc(C)on1 877958876 583401335 /nfs/dbraw/zinc/40/13/35/583401335.db2.gz YEWZRDSFZNACOH-VIFPVBQESA-N 1 1 194.278 2.379 10 30 AEEEMO C=CC[C@@H](C)[N@@H+](C)C[C@@H]1CCCCO1 877988101 583401504 /nfs/dbraw/zinc/40/15/04/583401504.db2.gz CMBWOPFEAPOBHZ-NEPJUHHUSA-N 1 1 197.322 2.452 10 30 AEEEMO C=CC[N@H+](C[C@H]1C[C@@H](OC)C1)C(C)C 877976897 583401523 /nfs/dbraw/zinc/40/15/23/583401523.db2.gz QZKBFWVYIGCDIV-TXEJJXNPSA-N 1 1 197.322 2.308 10 30 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878666946 583413632 /nfs/dbraw/zinc/41/36/32/583413632.db2.gz XDDRDTYBHHSTIV-UWVGGRQHSA-N 1 1 185.336 2.388 10 30 AEEEMO C=CC[C@@H](C)[N@H+]1CC[C@H](SC)C1 878666949 583413643 /nfs/dbraw/zinc/41/36/43/583413643.db2.gz XDDRDTYBHHSTIV-ZJUUUORDSA-N 1 1 185.336 2.388 10 30 AEEEMO C=CC[C@H](C)[N@H+]1CC[C@H](OC)[C@@H](C)C1 878677399 583413667 /nfs/dbraw/zinc/41/36/67/583413667.db2.gz AKQWHQNSGKABTI-SRVKXCTJSA-N 1 1 197.322 2.308 10 30 AEEEMO C=CC[C@H](C)[N@H+]1CC[C@@H](OC)[C@H](C)C1 878677396 583413686 /nfs/dbraw/zinc/41/36/86/583413686.db2.gz AKQWHQNSGKABTI-GRYCIOLGSA-N 1 1 197.322 2.308 10 30 AEEEMO C=CC[C@H](C)[N@H+]1CC[C@@H](SC)C1 878666948 583413707 /nfs/dbraw/zinc/41/37/07/583413707.db2.gz XDDRDTYBHHSTIV-VHSXEESVSA-N 1 1 185.336 2.388 10 30 AEEEMO C=CC[C@@H](C)[N@H+]1CC[C@@H](CCCO)C1 878693639 583413766 /nfs/dbraw/zinc/41/37/66/583413766.db2.gz DNVSBXMFWZLHKU-VXGBXAGGSA-N 1 1 197.322 2.045 10 30 AEEEMO C=CCC[N@@H+]1CCC=C(Cl)C1 878790055 583414233 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C[C@H]1C[C@@H](C)[N@H+]1CCCSCC#N 379379460 346509948 /nfs/dbraw/zinc/50/99/48/346509948.db2.gz BAIAXIBRJXSWNR-AOOOYVTPSA-N 1 1 198.335 2.116 10 30 AEEEMO C=C(C)C[N@@H+](C)CCCSCC#N 379382107 346511354 /nfs/dbraw/zinc/51/13/54/346511354.db2.gz DQFFKKQOZDRPLP-UHFFFAOYSA-N 1 1 198.335 2.141 10 30 AEEEMO C=CCCC[N@H+](C)C[C@@H]1CCCO1 379395138 346514983 /nfs/dbraw/zinc/51/49/83/346514983.db2.gz YQOBSJSVYOMOAD-NSHDSACASA-N 1 1 183.295 2.063 10 30 AEEEMO C=CCC[N@H+](C[C@H](C)C#N)C1CC1 379399547 346516743 /nfs/dbraw/zinc/51/67/43/346516743.db2.gz HEUVBOZBOGTTED-SNVBAGLBSA-N 1 1 178.279 2.187 10 30 AEEEMO C=CCC[N@H+](C[C@@H](C)C#N)C1CC1 379399546 346516757 /nfs/dbraw/zinc/51/67/57/346516757.db2.gz HEUVBOZBOGTTED-JTQLQIEISA-N 1 1 178.279 2.187 10 30 AEEEMO C=CCCC[N@H+]1[C@@H](C)COC[C@H]1C 379406115 346519038 /nfs/dbraw/zinc/51/90/38/346519038.db2.gz VPFXSWWWNJLUNB-PHIMTYICSA-N 1 1 183.295 2.062 10 30 AEEEMO C=CCCC[N@H+](C[C@H](C)O)C(C)C 379416422 346521955 /nfs/dbraw/zinc/52/19/55/346521955.db2.gz RSQJAKIGKCOXKI-NSHDSACASA-N 1 1 185.311 2.044 10 30 AEEEMO C=CCCC[N@H+](C[C@@H](C)O)C(C)C 379416421 346522423 /nfs/dbraw/zinc/52/24/23/346522423.db2.gz RSQJAKIGKCOXKI-LLVKDONJSA-N 1 1 185.311 2.044 10 30 AEEEMO C[C@H]1C[C@@H](C)[N@H+]1CCCCC#N 381864089 346530959 /nfs/dbraw/zinc/53/09/59/346530959.db2.gz SMSIDQQSXJKQBC-AOOOYVTPSA-N 1 1 166.268 2.163 10 30 AEEEMO C#CC[N@H+](C)[C@H]1C=CCCCCC1 382006568 346531290 /nfs/dbraw/zinc/53/12/90/346531290.db2.gz BFSHSUSLISHYLV-LBPRGKRZSA-N 1 1 177.291 2.440 10 30 AEEEMO C#CC[N@H+](C)[C@@H]1C=CCCCCC1 382006561 346531557 /nfs/dbraw/zinc/53/15/57/346531557.db2.gz BFSHSUSLISHYLV-GFCCVEGCSA-N 1 1 177.291 2.440 10 30 AEEEMO C[C@H]1[C@H](C)C[N@H+]1CCCCC#N 382406802 346534926 /nfs/dbraw/zinc/53/49/26/346534926.db2.gz SGMOWGJWJPOPHP-ZJUUUORDSA-N 1 1 166.268 2.020 10 30 AEEEMO C[C@@H]1C[N@@H+](CCCCC#N)[C@@H]1C 382406799 346534948 /nfs/dbraw/zinc/53/49/48/346534948.db2.gz SGMOWGJWJPOPHP-NXEZZACHSA-N 1 1 166.268 2.020 10 30 AEEEMO C[C@H]1C[N@@H+](CCCCC#N)[C@@H]1C 382406801 346534982 /nfs/dbraw/zinc/53/49/82/346534982.db2.gz SGMOWGJWJPOPHP-VHSXEESVSA-N 1 1 166.268 2.020 10 30 AEEEMO C[C@H]1C[N@@H+](CCCCC#N)[C@H]1C 382406800 346535008 /nfs/dbraw/zinc/53/50/08/346535008.db2.gz SGMOWGJWJPOPHP-UWVGGRQHSA-N 1 1 166.268 2.020 10 30 AEEEMO C=CCCC[N@H+](C)CCC=C 388114104 346546709 /nfs/dbraw/zinc/54/67/09/346546709.db2.gz FFPUFNDQUGTXEB-UHFFFAOYSA-N 1 1 153.269 2.461 10 30 AEEEMO C=CC[N@H+](C)[C@@H](CC)CSC 388140253 346547069 /nfs/dbraw/zinc/54/70/69/346547069.db2.gz BLTFDAXWBYUNDK-VIFPVBQESA-N 1 1 173.325 2.246 10 30 AEEEMO C=CC[N@H+](C)[C@H](CC)CSC 388140252 346547134 /nfs/dbraw/zinc/54/71/34/346547134.db2.gz BLTFDAXWBYUNDK-SECBINFHSA-N 1 1 173.325 2.246 10 30 AEEEMO C=C(C)CC[N@H+](C)CC(C)(C)C#N 388200112 346548016 /nfs/dbraw/zinc/54/80/16/346548016.db2.gz AGXSKAHKVXYBEM-UHFFFAOYSA-N 1 1 180.295 2.434 10 30 AEEEMO C=CC[N@@H+](CCC#N)C[C@H]1C[C@@H]1C 388330550 346550404 /nfs/dbraw/zinc/55/04/04/346550404.db2.gz DWHYAFWHQQEUPI-WDEREUQCSA-N 1 1 178.279 2.044 10 30 AEEEMO C=CC[N@H+](CCC#N)C[C@H]1C[C@@H]1C 388330550 346550406 /nfs/dbraw/zinc/55/04/06/346550406.db2.gz DWHYAFWHQQEUPI-WDEREUQCSA-N 1 1 178.279 2.044 10 30 AEEEMO C=CC[N@@H+](CCC#N)C[C@H]1C[C@H]1C 388330547 346550430 /nfs/dbraw/zinc/55/04/30/346550430.db2.gz DWHYAFWHQQEUPI-GHMZBOCLSA-N 1 1 178.279 2.044 10 30 AEEEMO C=CC[N@H+](CCC#N)C[C@H]1C[C@H]1C 388330547 346550431 /nfs/dbraw/zinc/55/04/31/346550431.db2.gz DWHYAFWHQQEUPI-GHMZBOCLSA-N 1 1 178.279 2.044 10 30 AEEEMO C=CC[N@@H+](CCC#N)C[C@@H]1C[C@@H]1C 388330549 346550444 /nfs/dbraw/zinc/55/04/44/346550444.db2.gz DWHYAFWHQQEUPI-QWRGUYRKSA-N 1 1 178.279 2.044 10 30 AEEEMO C=CC[N@H+](CCC#N)C[C@@H]1C[C@@H]1C 388330549 346550446 /nfs/dbraw/zinc/55/04/46/346550446.db2.gz DWHYAFWHQQEUPI-QWRGUYRKSA-N 1 1 178.279 2.044 10 30 AEEEMO C=CC[N@@H+](CCC#N)C[C@@H]1C[C@H]1C 388330548 346550482 /nfs/dbraw/zinc/55/04/82/346550482.db2.gz DWHYAFWHQQEUPI-MNOVXSKESA-N 1 1 178.279 2.044 10 30 AEEEMO C=CC[N@H+](CCC#N)C[C@@H]1C[C@H]1C 388330548 346550485 /nfs/dbraw/zinc/55/04/85/346550485.db2.gz DWHYAFWHQQEUPI-MNOVXSKESA-N 1 1 178.279 2.044 10 30 AEEEMO C=CCCC[N@H+]1CCS[C@@H](C)C1 388392036 346551701 /nfs/dbraw/zinc/55/17/01/346551701.db2.gz CWDJUUHRBDOXPD-JTQLQIEISA-N 1 1 185.336 2.390 10 30 AEEEMO C=C[C@@H]1CCCC[N@@H+]1CCSC 388442540 346555005 /nfs/dbraw/zinc/55/50/05/346555005.db2.gz SYFQNJCAQGPSCI-SNVBAGLBSA-N 1 1 185.336 2.390 10 30 AEEEMO C=CCC[N@@H+](CCC#N)CC1CC1 388621959 346561532 /nfs/dbraw/zinc/56/15/32/346561532.db2.gz FTIODNWUJCILSV-UHFFFAOYSA-N 1 1 178.279 2.188 10 30 AEEEMO C=CCCCCC[N@H+](C)CCOC 388620748 346561608 /nfs/dbraw/zinc/56/16/08/346561608.db2.gz GZRLZVDKJXMDGN-UHFFFAOYSA-N 1 1 185.311 2.311 10 30 AEEEMO C=CCCC[N@H+](C)Cc1ccno1 388628949 346562296 /nfs/dbraw/zinc/56/22/96/346562296.db2.gz ICOKAWRVQQMGFD-UHFFFAOYSA-N 1 1 180.251 2.073 10 30 AEEEMO C=CCCC[N@H+](C)C[C@H]1CCCO1 388744338 346565377 /nfs/dbraw/zinc/56/53/77/346565377.db2.gz YQOBSJSVYOMOAD-LLVKDONJSA-N 1 1 183.295 2.063 10 30 AEEEMO CC[N@@H+](CCC#N)CC1(C)CCC1 388821817 346568130 /nfs/dbraw/zinc/56/81/30/346568130.db2.gz UFAACIPRAAQUFU-UHFFFAOYSA-N 1 1 180.295 2.412 10 30 AEEEMO C=C[C@@H]1CCCC[N@H+]1CCCC#N 388870918 346568734 /nfs/dbraw/zinc/56/87/34/346568734.db2.gz GTNOKXUWGWGWTM-LLVKDONJSA-N 1 1 178.279 2.331 10 30 AEEEMO Cc1cc(C[NH2+]C[C@@H](C)C#N)cs1 392803567 346573885 /nfs/dbraw/zinc/57/38/85/346573885.db2.gz VAMIJECIYIUMNB-QMMMGPOBSA-N 1 1 194.303 2.306 10 30 AEEEMO Cc1cc(C[NH2+]C[C@H](C)C#N)cs1 392803566 346574380 /nfs/dbraw/zinc/57/43/80/346574380.db2.gz VAMIJECIYIUMNB-MRVPVSSYSA-N 1 1 194.303 2.306 10 30 AEEEMO C=CC[NH2+]Cc1nc2ccccc2o1 393673045 346580483 /nfs/dbraw/zinc/58/04/83/346580483.db2.gz NRFVYUNCTBHIKO-UHFFFAOYSA-N 1 1 188.230 2.103 10 30 AEEEMO CC#CC[N@H+](C1CC1)[C@@H](C)C1CC1 393719128 346582477 /nfs/dbraw/zinc/58/24/77/346582477.db2.gz AEEAETXSGDGWST-JTQLQIEISA-N 1 1 177.291 2.273 10 30 AEEEMO CC#CC[N@H+](C1CC1)[C@H](C)C1CC1 393719130 346582498 /nfs/dbraw/zinc/58/24/98/346582498.db2.gz AEEAETXSGDGWST-SNVBAGLBSA-N 1 1 177.291 2.273 10 30 AEEEMO C[C@H](C#N)C[N@@H+](C)CC1(C)CCC1 393722089 346583229 /nfs/dbraw/zinc/58/32/29/346583229.db2.gz GOCCEIXYMYRTNV-SNVBAGLBSA-N 1 1 180.295 2.268 10 30 AEEEMO C[C@@H](C#N)C[N@@H+](C)CC1(C)CCC1 393722084 346583239 /nfs/dbraw/zinc/58/32/39/346583239.db2.gz GOCCEIXYMYRTNV-JTQLQIEISA-N 1 1 180.295 2.268 10 30 AEEEMO CC(C)OCCC[N@@H+](C)CCCC#N 394985824 346585769 /nfs/dbraw/zinc/58/57/69/346585769.db2.gz CSURKWAWOGBPFF-UHFFFAOYSA-N 1 1 198.310 2.037 10 30 AEEEMO C[N@@H+](CCCC#N)C1CC(C)(C)C1 395459006 346586738 /nfs/dbraw/zinc/58/67/38/346586738.db2.gz DUAVCXIVYQZFSB-UHFFFAOYSA-N 1 1 180.295 2.411 10 30 AEEEMO N#CC[C@@H]1CCC[N@H+](CCCCF)C1 397666177 346592806 /nfs/dbraw/zinc/59/28/06/346592806.db2.gz GRUOXOJJKRJZBB-NSHDSACASA-N 1 1 198.285 2.362 10 30 AEEEMO N#CC[C@H]1CCC[N@H+](CCCCF)C1 397666175 346593027 /nfs/dbraw/zinc/59/30/27/346593027.db2.gz GRUOXOJJKRJZBB-LLVKDONJSA-N 1 1 198.285 2.362 10 30 AEEEMO Cc1scc(C[NH2+]CCC#N)c1C 399983542 346599541 /nfs/dbraw/zinc/59/95/41/346599541.db2.gz IMCMZVMADFGKOA-UHFFFAOYSA-N 1 1 194.303 2.368 10 30 AEEEMO CC[N@H+](CCC#N)CC1=CCCC1 401015630 346602114 /nfs/dbraw/zinc/60/21/14/346602114.db2.gz DHMDSVONKATFQX-UHFFFAOYSA-N 1 1 178.279 2.332 10 30 AEEEMO CC[N@@H+](CCC#N)CC1=CCCC1 401015630 346602117 /nfs/dbraw/zinc/60/21/17/346602117.db2.gz DHMDSVONKATFQX-UHFFFAOYSA-N 1 1 178.279 2.332 10 30 AEEEMO CC(C)S[C@H]1CCC[C@]([NH3+])(C#N)C1 403320426 346634646 /nfs/dbraw/zinc/63/46/46/346634646.db2.gz JXMOTTHJEATZRO-VHSXEESVSA-N 1 1 198.335 2.292 10 30 AEEEMO CC(C)S[C@@H]1CCC[C@]([NH3+])(C#N)C1 403320424 346634793 /nfs/dbraw/zinc/63/47/93/346634793.db2.gz JXMOTTHJEATZRO-NXEZZACHSA-N 1 1 198.335 2.292 10 30 AEEEMO CC(C)S[C@@H]1CCC[C@@]([NH3+])(C#N)C1 403320427 346634815 /nfs/dbraw/zinc/63/48/15/346634815.db2.gz JXMOTTHJEATZRO-ZJUUUORDSA-N 1 1 198.335 2.292 10 30 AEEEMO CC(C)S[C@H]1CCC[C@@]([NH3+])(C#N)C1 403320425 346634828 /nfs/dbraw/zinc/63/48/28/346634828.db2.gz JXMOTTHJEATZRO-UWVGGRQHSA-N 1 1 198.335 2.292 10 30 AEEEMO C[N@@H+](CCC#N)C[C@@H]1CC[C@H]2C[C@H]2C1 403647887 346637771 /nfs/dbraw/zinc/63/77/71/346637771.db2.gz JBTDOXHCRAJTGM-GRYCIOLGSA-N 1 1 192.306 2.268 10 30 AEEEMO SCCC[N@H+]1CCC=C(Cl)C1 404464618 346644108 /nfs/dbraw/zinc/64/41/08/346644108.db2.gz JVBZOMBMBZGSOL-UHFFFAOYSA-N 1 1 191.727 2.135 10 30 AEEEMO C=CCC[N@@H+]1Cc2cccc(C#N)c2C1 405067945 346656681 /nfs/dbraw/zinc/65/66/81/346656681.db2.gz ZAJWTCCIHSIVKC-UHFFFAOYSA-N 1 1 198.269 2.450 10 30 AEEEMO N#Cc1cccc2c1C[N@@H+](CC1CC1)C2 405062258 346656706 /nfs/dbraw/zinc/65/67/06/346656706.db2.gz SBODFZFIZYDQRW-UHFFFAOYSA-N 1 1 198.269 2.284 10 30 AEEEMO C=CCC[N@H+]1Cc2cccc(C#N)c2C1 405067945 346656683 /nfs/dbraw/zinc/65/66/83/346656683.db2.gz ZAJWTCCIHSIVKC-UHFFFAOYSA-N 1 1 198.269 2.450 10 30 AEEEMO N#Cc1cccc2c1C[N@H+](CC1CC1)C2 405062258 346656703 /nfs/dbraw/zinc/65/67/03/346656703.db2.gz SBODFZFIZYDQRW-UHFFFAOYSA-N 1 1 198.269 2.284 10 30 AEEEMO C[C@@H]1C[C@H]1C[N@@H+](C)CC(C)(C)C#N 405149552 346658613 /nfs/dbraw/zinc/65/86/13/346658613.db2.gz GTNLBJVBWPCCNS-ZJUUUORDSA-N 1 1 180.295 2.124 10 30 AEEEMO C[C@@H]1C[C@@H]1C[N@@H+](C)CC(C)(C)C#N 405149539 346658744 /nfs/dbraw/zinc/65/87/44/346658744.db2.gz GTNLBJVBWPCCNS-NXEZZACHSA-N 1 1 180.295 2.124 10 30 AEEEMO C[C@H]1C[C@H]1C[N@@H+](C)CC(C)(C)C#N 405149542 346658793 /nfs/dbraw/zinc/65/87/93/346658793.db2.gz GTNLBJVBWPCCNS-UWVGGRQHSA-N 1 1 180.295 2.124 10 30 AEEEMO C[C@H]1C[C@@H]1C[N@@H+](C)CC(C)(C)C#N 405149548 346658869 /nfs/dbraw/zinc/65/88/69/346658869.db2.gz GTNLBJVBWPCCNS-VHSXEESVSA-N 1 1 180.295 2.124 10 30 AEEEMO CC(=O)c1ccccc1[NH+]=CN(C)C 584607765 346723834 /nfs/dbraw/zinc/72/38/34/346723834.db2.gz AJJPUQQUMMYULG-XYOKQWHBSA-N 1 1 190.246 2.111 10 30 AEEEMO C[Si](C)(C)C/[NH+]=C/c1ccncc1 584609306 346725561 /nfs/dbraw/zinc/72/55/61/346725561.db2.gz 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ZRMIWHJBHMWZFM-LLVKDONJSA-N 1 1 180.295 2.411 10 30 AEEEMO CC[C@@H](C)[C@@](C)(C#N)[NH+]1CCCC1 37745430 351473108 /nfs/dbraw/zinc/47/31/08/351473108.db2.gz KDCQSYUNFLGCTI-GHMZBOCLSA-N 1 1 180.295 2.411 10 30 AEEEMO CC[C@@H](C)[C@](C)(C#N)[NH+]1CCCC1 37745432 351473144 /nfs/dbraw/zinc/47/31/44/351473144.db2.gz KDCQSYUNFLGCTI-MNOVXSKESA-N 1 1 180.295 2.411 10 30 AEEEMO CC[C@@H](C#N)[NH+]1CCCCCC1 38086277 351479247 /nfs/dbraw/zinc/47/92/47/351479247.db2.gz SUQCVFICJYIBJY-JTQLQIEISA-N 1 1 166.268 2.165 10 30 AEEEMO CC[C@@H](C)[C@H](C#N)[NH+]1CCCC1 41050454 351513950 /nfs/dbraw/zinc/51/39/50/351513950.db2.gz QHBXIJQNDXZMHZ-ZJUUUORDSA-N 1 1 166.268 2.020 10 30 AEEEMO CC[C@@H](C)[C@@H](C#N)[NH+]1CCCC1 41050452 351514861 /nfs/dbraw/zinc/51/48/61/351514861.db2.gz QHBXIJQNDXZMHZ-NXEZZACHSA-N 1 1 166.268 2.020 10 30 AEEEMO CC(C)=CC[N@@H+](C)C[C@@H](C)C#N 42324489 351520974 /nfs/dbraw/zinc/52/09/74/351520974.db2.gz AIIUOEDHXPUXOT-JTQLQIEISA-N 1 1 166.268 2.044 10 30 AEEEMO CC(C)=CC[N@H+](C)C[C@@H](C)C#N 42324489 351520979 /nfs/dbraw/zinc/52/09/79/351520979.db2.gz AIIUOEDHXPUXOT-JTQLQIEISA-N 1 1 166.268 2.044 10 30 AEEEMO CC(C)=CC[N@@H+](C)C[C@H](C)C#N 42324486 351521555 /nfs/dbraw/zinc/52/15/55/351521555.db2.gz AIIUOEDHXPUXOT-SNVBAGLBSA-N 1 1 166.268 2.044 10 30 AEEEMO CC(C)=CC[N@H+](C)C[C@H](C)C#N 42324486 351521558 /nfs/dbraw/zinc/52/15/58/351521558.db2.gz AIIUOEDHXPUXOT-SNVBAGLBSA-N 1 1 166.268 2.044 10 30 AEEEMO CC(C)C[N@@H+](C)CCCCC#N 49579374 351547449 /nfs/dbraw/zinc/54/74/49/351547449.db2.gz ICXVCLUFRMDXRU-UHFFFAOYSA-N 1 1 168.284 2.268 10 30 AEEEMO C[C@@H]1CCC[N@@H+](CC(C)(C)C=O)[C@@H]1C 51177427 351556461 /nfs/dbraw/zinc/55/64/61/351556461.db2.gz CYPVKVYVIKTLPD-GHMZBOCLSA-N 1 1 197.322 2.332 10 30 AEEEMO C[C@@H]1CCCC[N@H+]1CC(C)(C)C=O 51175321 351556471 /nfs/dbraw/zinc/55/64/71/351556471.db2.gz WVAJCDVNTIJBLQ-SNVBAGLBSA-N 1 1 183.295 2.086 10 30 AEEEMO C[C@@H]1CC[N@@H+](CC2(C=O)CCCC2)C1 51177631 351556661 /nfs/dbraw/zinc/55/66/61/351556661.db2.gz YHEOKZZBGZJPGK-LLVKDONJSA-N 1 1 195.306 2.088 10 30 AEEEMO C[C@@H]1CCC[N@H+]1CC1(C=O)CCCC1 51174969 351556762 /nfs/dbraw/zinc/55/67/62/351556762.db2.gz PDAGIFZELQEKPD-LLVKDONJSA-N 1 1 195.306 2.230 10 30 AEEEMO C[C@@H]1CC[N@@H+](CCC#N)[C@H](C)C1 51731791 351559516 /nfs/dbraw/zinc/55/95/16/351559516.db2.gz AQIFUKIUIYIVEQ-NXEZZACHSA-N 1 1 166.268 2.020 10 30 AEEEMO CC1(C)CCC[N@H+]1CCCC#N 63063666 351590941 /nfs/dbraw/zinc/59/09/41/351590941.db2.gz JEBDQJMBDIPSMY-UHFFFAOYSA-N 1 1 166.268 2.165 10 30 AEEEMO CC1(C)CCC[N@@H+](CCCC#N)C1 69793314 351599795 /nfs/dbraw/zinc/59/97/95/351599795.db2.gz HMNGLSXXALVCML-UHFFFAOYSA-N 1 1 180.295 2.412 10 30 AEEEMO C[C@H]1CCCCC[N@H+]1CCC#N 69944838 351600729 /nfs/dbraw/zinc/60/07/29/351600729.db2.gz IRNRLHDCKPTBGH-JTQLQIEISA-N 1 1 166.268 2.165 10 30 AEEEMO CC#CCn1cc[nH+]c1C(C)C 69950233 351600560 /nfs/dbraw/zinc/60/05/60/351600560.db2.gz GASDHWLYGNPAQL-UHFFFAOYSA-N 1 1 162.236 2.030 10 30 AEEEMO C[C@@H]1CCCCC[N@H+]1CCC#N 69944837 351600970 /nfs/dbraw/zinc/60/09/70/351600970.db2.gz IRNRLHDCKPTBGH-SNVBAGLBSA-N 1 1 166.268 2.165 10 30 AEEEMO C[C@H]1CC[C@H](C)[N@@H+](CCCC#N)C1 84047633 351648287 /nfs/dbraw/zinc/64/82/87/351648287.db2.gz KMEOGGZAWWOQDQ-QWRGUYRKSA-N 1 1 180.295 2.411 10 30 AEEEMO C[C@@H]1CC[C@@H](C)[N@@H+](CCCC#N)C1 84047639 351648388 /nfs/dbraw/zinc/64/83/88/351648388.db2.gz KMEOGGZAWWOQDQ-GHMZBOCLSA-N 1 1 180.295 2.411 10 30 AEEEMO C[C@H]1CC[C@@H](C)C[N@@H+]1CCC#N 84047457 351648487 /nfs/dbraw/zinc/64/84/87/351648487.db2.gz YJUAEMZLAGTJDL-ZJUUUORDSA-N 1 1 166.268 2.020 10 30 AEEEMO C[C@H]1CC[C@H](C)[N@@H+](CCC#N)C1 84047477 351648690 /nfs/dbraw/zinc/64/86/90/351648690.db2.gz YJUAEMZLAGTJDL-UWVGGRQHSA-N 1 1 166.268 2.020 10 30 AEEEMO C[C@@H]1CC[C@@H](C)[N@@H+](CCC#N)C1 84047482 351648759 /nfs/dbraw/zinc/64/87/59/351648759.db2.gz YJUAEMZLAGTJDL-NXEZZACHSA-N 1 1 166.268 2.020 10 30 AEEEMO C[C@H]1CC[C@@H](C)[N@@H+](CCC#N)C1 84047485 351648958 /nfs/dbraw/zinc/64/89/58/351648958.db2.gz YJUAEMZLAGTJDL-VHSXEESVSA-N 1 1 166.268 2.020 10 30 AEEEMO C[C@H]1CC[C@@H](C)C[N@@H+]1CCCC#N 84047629 351648969 /nfs/dbraw/zinc/64/89/69/351648969.db2.gz KMEOGGZAWWOQDQ-MNOVXSKESA-N 1 1 180.295 2.411 10 30 AEEEMO C[C@H]1CC[C@@H](C)[N@@H+](CCCC#N)C1 84047642 351648977 /nfs/dbraw/zinc/64/89/77/351648977.db2.gz KMEOGGZAWWOQDQ-WDEREUQCSA-N 1 1 180.295 2.411 10 30 AEEEMO C=C(CC)Cn1cc[nH+]c1C 85070615 351652687 /nfs/dbraw/zinc/65/26/87/351652687.db2.gz ICOGTIJCCULSBN-UHFFFAOYSA-N 1 1 150.225 2.158 10 30 AEEEMO Cc1[nH+]ccn1CC#Cc1ccccc1 111550653 351722480 /nfs/dbraw/zinc/72/24/80/351722480.db2.gz IPNCHUFQGRVORR-UHFFFAOYSA-N 1 1 196.253 2.243 10 30 AEEEMO C=CCCn1c[nH+]c2c1CCCC2 124059264 351729407 /nfs/dbraw/zinc/72/94/07/351729407.db2.gz CWHPZRHGRFHABX-UHFFFAOYSA-N 1 1 176.263 2.338 10 30 AEEEMO C[C@@H]1C[C@@H](C)[N@@H+](CCCC#N)C1 125692232 351730808 /nfs/dbraw/zinc/73/08/08/351730808.db2.gz BYNOZBYEONEFLB-NXEZZACHSA-N 1 1 166.268 2.020 10 30 AEEEMO C[C@H]1C[C@@H](C)[N@@H+](CCCC#N)C1 125692469 351730814 /nfs/dbraw/zinc/73/08/14/351730814.db2.gz BYNOZBYEONEFLB-VHSXEESVSA-N 1 1 166.268 2.020 10 30 AEEEMO C[C@H]1C[C@H](C)[N@@H+](CCCC#N)C1 125692088 351730819 /nfs/dbraw/zinc/73/08/19/351730819.db2.gz BYNOZBYEONEFLB-UWVGGRQHSA-N 1 1 166.268 2.020 10 30 AEEEMO C[C@H]1C[C@@H](C)C[N@@H+]1CCCC#N 125691853 351730850 /nfs/dbraw/zinc/73/08/50/351730850.db2.gz BYNOZBYEONEFLB-ZJUUUORDSA-N 1 1 166.268 2.020 10 30 AEEEMO N#CCCCn1c[nH+]c2c1CCCC2 160401472 351756401 /nfs/dbraw/zinc/75/64/01/351756401.db2.gz ANHUSKKZGZVHMX-UHFFFAOYSA-N 1 1 189.262 2.066 10 30 AEEEMO C[C@@H](C#N)[N@@H+]1CC[C@H](C(C)(C)C)C1 164575800 351764028 /nfs/dbraw/zinc/76/40/28/351764028.db2.gz GZIQUPNQYOQSKB-UWVGGRQHSA-N 1 1 180.295 2.266 10 30 AEEEMO C[C@@H](C#N)[N@H+]1CC[C@H](C(C)(C)C)C1 164575800 351764032 /nfs/dbraw/zinc/76/40/32/351764032.db2.gz GZIQUPNQYOQSKB-UWVGGRQHSA-N 1 1 180.295 2.266 10 30 AEEEMO C[C@H](C#N)[N@@H+]1CC[C@H](C(C)(C)C)C1 164575923 351764526 /nfs/dbraw/zinc/76/45/26/351764526.db2.gz GZIQUPNQYOQSKB-ZJUUUORDSA-N 1 1 180.295 2.266 10 30 AEEEMO C[C@H](C#N)[N@H+]1CC[C@H](C(C)(C)C)C1 164575923 351764529 /nfs/dbraw/zinc/76/45/29/351764529.db2.gz GZIQUPNQYOQSKB-ZJUUUORDSA-N 1 1 180.295 2.266 10 30 AEEEMO C[C@H](C#N)C[N@H+](C)[C@@H]1C=CCCC1 224735317 351796824 /nfs/dbraw/zinc/79/68/24/351796824.db2.gz GPELRIHHBBRPDT-GHMZBOCLSA-N 1 1 178.279 2.187 10 30 AEEEMO C[C@H](C#N)C[N@@H+](C)[C@@H]1C=CCCC1 224735317 351796825 /nfs/dbraw/zinc/79/68/25/351796825.db2.gz GPELRIHHBBRPDT-GHMZBOCLSA-N 1 1 178.279 2.187 10 30 AEEEMO C[C@@H](C#N)C[N@H+](C)[C@@H]1C=CCCC1 224735270 351796908 /nfs/dbraw/zinc/79/69/08/351796908.db2.gz GPELRIHHBBRPDT-WDEREUQCSA-N 1 1 178.279 2.187 10 30 AEEEMO C[C@@H](C#N)C[N@@H+](C)[C@@H]1C=CCCC1 224735270 351796911 /nfs/dbraw/zinc/79/69/11/351796911.db2.gz GPELRIHHBBRPDT-WDEREUQCSA-N 1 1 178.279 2.187 10 30 AEEEMO C=C(C)CC[N@H+]1CCC[C@@](C)(O)CC1 230375588 351810688 /nfs/dbraw/zinc/81/06/88/351810688.db2.gz ISTCKAYKWDEJTQ-GFCCVEGCSA-N 1 1 197.322 2.190 10 30 AEEEMO C=C(C)CC[N@H+]1CCC[C@](C)(O)CC1 230375591 351810732 /nfs/dbraw/zinc/81/07/32/351810732.db2.gz ISTCKAYKWDEJTQ-LBPRGKRZSA-N 1 1 197.322 2.190 10 30 AEEEMO C[N@@H+](CC(C)(C)C#N)C1CCCC1 258848781 351867441 /nfs/dbraw/zinc/86/74/41/351867441.db2.gz DCKCIMIFIAKGTH-UHFFFAOYSA-N 1 1 180.295 2.411 10 30 AEEEMO CC(C)(C#N)CNc1cc[nH+]cc1 258901460 351868025 /nfs/dbraw/zinc/86/80/25/351868025.db2.gz KVRUGOAEIPIOKG-UHFFFAOYSA-N 1 1 175.235 2.043 10 30 AEEEMO N#C[C@]1(CC2CCCC2)CCC[NH2+]1 260255953 351884011 /nfs/dbraw/zinc/88/40/11/351884011.db2.gz YSNPBHDSKMCHQQ-LLVKDONJSA-N 1 1 178.279 2.212 10 30 AEEEMO N#C[C@@]1(CC2CCCC2)CCC[NH2+]1 260255957 351884097 /nfs/dbraw/zinc/88/40/97/351884097.db2.gz YSNPBHDSKMCHQQ-NSHDSACASA-N 1 1 178.279 2.212 10 30 AEEEMO Cc1ccc(NCCCC#N)[nH+]c1 261158487 351889621 /nfs/dbraw/zinc/88/96/21/351889621.db2.gz VTFOFEAXIOGSPM-UHFFFAOYSA-N 1 1 175.235 2.106 10 30 AEEEMO C[N@H+]1CCC[C@H]1c1ccccc1C#N 261268472 351891201 /nfs/dbraw/zinc/89/12/01/351891201.db2.gz IMJHSJNWXFORRF-LBPRGKRZSA-N 1 1 186.258 2.325 10 30 AEEEMO C[N@H+]1CCC[C@@H]1c1ccccc1C#N 261268471 351891319 /nfs/dbraw/zinc/89/13/19/351891319.db2.gz IMJHSJNWXFORRF-GFCCVEGCSA-N 1 1 186.258 2.325 10 30 AEEEMO CC(C)(C)C[C@@H]1CCC[N@@H+]1CC#N 306160420 351903218 /nfs/dbraw/zinc/90/32/18/351903218.db2.gz PBWBCYMTJPCKFZ-JTQLQIEISA-N 1 1 180.295 2.411 10 30 AEEEMO CC(C)(C)C[C@@H]1CCC[N@H+]1CC#N 306160420 351903219 /nfs/dbraw/zinc/90/32/19/351903219.db2.gz PBWBCYMTJPCKFZ-JTQLQIEISA-N 1 1 180.295 2.411 10 30 AEEEMO CC(C)(C)C[C@H]1CCC[N@@H+]1CC#N 306160427 351903429 /nfs/dbraw/zinc/90/34/29/351903429.db2.gz PBWBCYMTJPCKFZ-SNVBAGLBSA-N 1 1 180.295 2.411 10 30 AEEEMO CC(C)(C)C[C@H]1CCC[N@H+]1CC#N 306160427 351903433 /nfs/dbraw/zinc/90/34/33/351903433.db2.gz PBWBCYMTJPCKFZ-SNVBAGLBSA-N 1 1 180.295 2.411 10 30 AEEEMO C=CC[N@@H+]1CC2(CCC2)C[C@@H]1C 306160523 351903638 /nfs/dbraw/zinc/90/36/38/351903638.db2.gz MOOOGYNZMGNCGP-JTQLQIEISA-N 1 1 165.280 2.437 10 30 AEEEMO C=CC[N@H+]1CC(C)=C[C@@H](C)C1 306219925 351908547 /nfs/dbraw/zinc/90/85/47/351908547.db2.gz NORWHXFQESGSPI-SECBINFHSA-N 1 1 151.253 2.070 10 30 AEEEMO C=CC[N@H+]1CC(C)=C[C@H](C)C1 306219926 351908678 /nfs/dbraw/zinc/90/86/78/351908678.db2.gz NORWHXFQESGSPI-VIFPVBQESA-N 1 1 151.253 2.070 10 30 AEEEMO C[C@H]1CCCC[N@@H+]([C@@H](C)C#N)C1 306242819 351912240 /nfs/dbraw/zinc/91/22/40/351912240.db2.gz MCZDQDKFUYZSTK-UWVGGRQHSA-N 1 1 166.268 2.020 10 30 AEEEMO C[C@H]1CCCC[N@H+]([C@@H](C)C#N)C1 306242819 351912243 /nfs/dbraw/zinc/91/22/43/351912243.db2.gz MCZDQDKFUYZSTK-UWVGGRQHSA-N 1 1 166.268 2.020 10 30 AEEEMO C[C@@H]1CCCC[N@@H+]([C@H](C)C#N)C1 306242818 351912281 /nfs/dbraw/zinc/91/22/81/351912281.db2.gz MCZDQDKFUYZSTK-NXEZZACHSA-N 1 1 166.268 2.020 10 30 AEEEMO C[C@@H]1CCCC[N@H+]([C@H](C)C#N)C1 306242818 351912282 /nfs/dbraw/zinc/91/22/82/351912282.db2.gz MCZDQDKFUYZSTK-NXEZZACHSA-N 1 1 166.268 2.020 10 30 AEEEMO C[C@@H](C#N)[N@@H+]1CCCC[C@@H](C)C1 306242821 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2.187 10 30 AEEEMO C=C(CC)CN1CC[C@H]([NH2+]C)C[C@@H]1C 313501014 573357449 /nfs/dbraw/zinc/35/74/49/573357449.db2.gz QJJIPWVLFOZFSQ-RYUDHWBXSA-N 1 1 196.338 2.025 10 30 AEEEMO C=C(CO)C[C@@H]1CCCC[N@@H+]1C(C)C 258294356 573361528 /nfs/dbraw/zinc/36/15/28/573361528.db2.gz UCZWDWDZCWFVLK-LBPRGKRZSA-N 1 1 197.322 2.188 10 30 AEEEMO CCCCCCC[N@H+]1CC[C@@H]([NH3+])[C@H]1C 308562402 573361567 /nfs/dbraw/zinc/36/15/67/573361567.db2.gz YFXVROHBUBOTRV-VXGBXAGGSA-N 1 1 198.354 2.378 10 30 AEEEMO CCCCCCCN1CC[C@@H]([NH3+])[C@H]1C 308562402 573361570 /nfs/dbraw/zinc/36/15/70/573361570.db2.gz YFXVROHBUBOTRV-VXGBXAGGSA-N 1 1 198.354 2.378 10 30 AEEEMO CCCCCCC[N@@H+]1CC[C@@H](N)[C@H]1C 308562402 573361574 /nfs/dbraw/zinc/36/15/74/573361574.db2.gz YFXVROHBUBOTRV-VXGBXAGGSA-N 1 1 198.354 2.378 10 30 AEEEMO CCCCCCC[N@H+]1CC[C@@H](N)[C@H]1C 308562402 573361581 /nfs/dbraw/zinc/36/15/81/573361581.db2.gz YFXVROHBUBOTRV-VXGBXAGGSA-N 1 1 198.354 2.378 10 30 AEEEMO C=C(CO)C[C@H]1CCCC[N@@H+]1C(C)C 258294353 573362182 /nfs/dbraw/zinc/36/21/82/573362182.db2.gz UCZWDWDZCWFVLK-GFCCVEGCSA-N 1 1 197.322 2.188 10 30 AEEEMO C=CC[C@@H](C)[C@H](C)[N@H+](C)CCOC 308366065 573371195 /nfs/dbraw/zinc/37/11/95/573371195.db2.gz OAOOMXVMDXIYGB-MNOVXSKESA-N 1 1 185.311 2.165 10 30 AEEEMO C#CC[N@H+](CCCSCC)C1CC1 308366646 573371257 /nfs/dbraw/zinc/37/12/57/573371257.db2.gz OHCSHOVNXXQDPM-UHFFFAOYSA-N 1 1 197.347 2.227 10 30 AEEEMO CC[C@@](C#N)(C1CC1)[NH+]1CCCC1 83058773 573379084 /nfs/dbraw/zinc/37/90/84/573379084.db2.gz RGEUEAQOAZUHEN-LLVKDONJSA-N 1 1 178.279 2.165 10 30 AEEEMO CC[C@](C#N)(C1CC1)[NH+]1CCCC1 83058774 573379758 /nfs/dbraw/zinc/37/97/58/573379758.db2.gz RGEUEAQOAZUHEN-NSHDSACASA-N 1 1 178.279 2.165 10 30 AEEEMO C=CC[C@H](C)[C@H]([NH3+])CN1CCCCC1 715793206 573396633 /nfs/dbraw/zinc/39/66/33/573396633.db2.gz GZUJEBBCMREYPU-NWDGAFQWSA-N 1 1 196.338 2.012 10 30 AEEEMO C=CC[C@H](C)[C@@H]([NH3+])CN1CCCCC1 715793219 573398997 /nfs/dbraw/zinc/39/89/97/573398997.db2.gz GZUJEBBCMREYPU-RYUDHWBXSA-N 1 1 196.338 2.012 10 30 AEEEMO C=CC[C@@H](C)[C@H]([NH3+])CN1CCCCC1 715793224 573399510 /nfs/dbraw/zinc/39/95/10/573399510.db2.gz GZUJEBBCMREYPU-VXGBXAGGSA-N 1 1 196.338 2.012 10 30 AEEEMO CCCCC(N)=[NH+]OC[C@@H](F)CC 308385224 573412607 /nfs/dbraw/zinc/41/26/07/573412607.db2.gz WLKCIYJZZAOTEI-QMMMGPOBSA-N 1 1 190.262 2.214 10 30 AEEEMO C[NH2+][C@@H](S)c1ccc(C)cc1C 259442227 573412655 /nfs/dbraw/zinc/41/26/55/573412655.db2.gz OOWKHONDCHWWQP-JTQLQIEISA-N 1 1 181.304 2.451 10 30 AEEEMO CCC[N@H+]1C[C@@H](CC#N)CC1(C)C 259442234 573412877 /nfs/dbraw/zinc/41/28/77/573412877.db2.gz OODVAEPARAQABT-JTQLQIEISA-N 1 1 180.295 2.411 10 30 AEEEMO C=CC[N@@H+]1CCC[C@@H](CCO)C1(C)C 259442587 573412987 /nfs/dbraw/zinc/41/29/87/573412987.db2.gz ORQONWWLRNEXOD-NSHDSACASA-N 1 1 197.322 2.045 10 30 AEEEMO C=CCOCCC[N@H+](CC)CC=C 308386474 573416735 /nfs/dbraw/zinc/41/67/35/573416735.db2.gz XJQLBWOOXHOIKP-UHFFFAOYSA-N 1 1 183.295 2.087 10 30 AEEEMO Cc1[nH+]ccn1-c1cccc(CC#N)c1 214887220 573419874 /nfs/dbraw/zinc/41/98/74/573419874.db2.gz WHTNGHVIGBJDKD-UHFFFAOYSA-N 1 1 197.241 2.247 10 30 AEEEMO CC[C@H]1C[C@H](C#N)C[N@H+]1C(C)C 107222265 573421077 /nfs/dbraw/zinc/42/10/77/573421077.db2.gz YVPOSAMHWZAOIW-ZJUUUORDSA-N 1 1 166.268 2.019 10 30 AEEEMO Cc1ccsc1[C@@H]([NH3+])C1(C#N)CC1 259444550 573420565 /nfs/dbraw/zinc/42/05/65/573420565.db2.gz NTLOJFLTXIFOAQ-SECBINFHSA-N 1 1 192.287 2.360 10 30 AEEEMO CC(C)[N@H+]1C[C@H](CC#N)C[C@@H]1C 107222410 573423765 /nfs/dbraw/zinc/42/37/65/573423765.db2.gz LROMQAROVODSTF-VHSXEESVSA-N 1 1 166.268 2.019 10 30 AEEEMO CC(C)[N@H+]1CC[C@H](CC#N)[C@H]1C 107222422 573423852 /nfs/dbraw/zinc/42/38/52/573423852.db2.gz YMRCGLJUGCTUNB-ZJUUUORDSA-N 1 1 166.268 2.019 10 30 AEEEMO CCc1ccc([C@@H](S)[NH2+]C)cc1 259445597 573424615 /nfs/dbraw/zinc/42/46/15/573424615.db2.gz ORFLZBKBRJZGDR-SNVBAGLBSA-N 1 1 181.304 2.397 10 30 AEEEMO CCc1ccc([C@H](S)[NH2+]C)cc1 259445596 573424895 /nfs/dbraw/zinc/42/48/95/573424895.db2.gz ORFLZBKBRJZGDR-JTQLQIEISA-N 1 1 181.304 2.397 10 30 AEEEMO CC(C)[N@H+]1C[C@@H](CC#N)C[C@H]1C 107222400 573425269 /nfs/dbraw/zinc/42/52/69/573425269.db2.gz LROMQAROVODSTF-ZJUUUORDSA-N 1 1 166.268 2.019 10 30 AEEEMO C=C(CCO)C[C@H]1CCC[N@H+](CC)C1 258029060 573427815 /nfs/dbraw/zinc/42/78/15/573427815.db2.gz BZJYPDOQJXQODM-GFCCVEGCSA-N 1 1 197.322 2.047 10 30 AEEEMO CCSCC[N@H+](CCC#N)C1CC1 126249470 573446754 /nfs/dbraw/zinc/44/67/54/573446754.db2.gz IWDNRLAPHTZGOL-UHFFFAOYSA-N 1 1 198.335 2.118 10 30 AEEEMO CCSCC[N@@H+](CCC#N)C1CC1 126249470 573446759 /nfs/dbraw/zinc/44/67/59/573446759.db2.gz IWDNRLAPHTZGOL-UHFFFAOYSA-N 1 1 198.335 2.118 10 30 AEEEMO C=CC[C@H](C)[C@@H]([NH3+])[C@@](C)(CC)N(C)C 715815510 573468067 /nfs/dbraw/zinc/46/80/67/573468067.db2.gz NRNMOAKONZWEBE-QJPTWQEYSA-N 1 1 198.354 2.256 10 30 AEEEMO CC[N@H+]1CC[C@@H](CC#N)CC1(C)C 259461230 573468389 /nfs/dbraw/zinc/46/83/89/573468389.db2.gz QCHDGGZYXWWPDN-SNVBAGLBSA-N 1 1 180.295 2.411 10 30 AEEEMO C=CC[C@H](C)[C@H]([NH3+])[C@@](C)(CC)N(C)C 715815513 573469252 /nfs/dbraw/zinc/46/92/52/573469252.db2.gz NRNMOAKONZWEBE-SDDRHHMPSA-N 1 1 198.354 2.256 10 30 AEEEMO C=CC[C@H](C)[C@H]([NH3+])[C@](C)(CC)N(C)C 715815526 573469779 /nfs/dbraw/zinc/46/97/79/573469779.db2.gz NRNMOAKONZWEBE-SRVKXCTJSA-N 1 1 198.354 2.256 10 30 AEEEMO C=CC[C@H](C)[C@@H]([NH3+])[C@](C)(CC)N(C)C 715815531 573469815 /nfs/dbraw/zinc/46/98/15/573469815.db2.gz NRNMOAKONZWEBE-TUAOUCFPSA-N 1 1 198.354 2.256 10 30 AEEEMO C=CC[C@H](C)c1cn(C)c(C)[nH+]1 715816365 573470603 /nfs/dbraw/zinc/47/06/03/573470603.db2.gz WWFRBQQNYPTKMH-QMMMGPOBSA-N 1 1 164.252 2.408 10 30 AEEEMO CC[C@@H](C1CC1)[N@@H+](C)C[C@@H](C)C#N 308391222 573473370 /nfs/dbraw/zinc/47/33/70/573473370.db2.gz ZRNRUERDIVCKGX-ONGXEEELSA-N 1 1 180.295 2.266 10 30 AEEEMO CCC[N@H+](CC#N)[C@H]1CCC[C@@H]1C 308391960 573473637 /nfs/dbraw/zinc/47/36/37/573473637.db2.gz BKMOBGLVWIEULR-QWRGUYRKSA-N 1 1 180.295 2.411 10 30 AEEEMO CCC[N@@H+](CC#N)[C@H]1CCC[C@@H]1C 308391960 573473639 /nfs/dbraw/zinc/47/36/39/573473639.db2.gz BKMOBGLVWIEULR-QWRGUYRKSA-N 1 1 180.295 2.411 10 30 AEEEMO CCC[N@H+](CC#N)[C@@H]1CCC[C@@H]1C 308391964 573474586 /nfs/dbraw/zinc/47/45/86/573474586.db2.gz BKMOBGLVWIEULR-WDEREUQCSA-N 1 1 180.295 2.411 10 30 AEEEMO CCC[N@@H+](CC#N)[C@@H]1CCC[C@@H]1C 308391964 573474591 /nfs/dbraw/zinc/47/45/91/573474591.db2.gz BKMOBGLVWIEULR-WDEREUQCSA-N 1 1 180.295 2.411 10 30 AEEEMO CCC(CC)[N@@H+](C)CCO[C@@H](C)C#N 308594879 573479386 /nfs/dbraw/zinc/47/93/86/573479386.db2.gz RETJCWIACZNUGA-JTQLQIEISA-N 1 1 198.310 2.035 10 30 AEEEMO CC[NH+](CC)[C@]1(C#N)CCC[C@@H]1C 83395966 573485508 /nfs/dbraw/zinc/48/55/08/573485508.db2.gz MPPOJDFZSADSHC-QWRGUYRKSA-N 1 1 180.295 2.411 10 30 AEEEMO CC[NH+](CC)[C@@]1(C#N)CCC[C@@H]1C 83395968 573485631 /nfs/dbraw/zinc/48/56/31/573485631.db2.gz MPPOJDFZSADSHC-WDEREUQCSA-N 1 1 180.295 2.411 10 30 AEEEMO CC[NH+](CC)[C@@]1(C#N)CCC[C@H]1C 83395972 573486233 /nfs/dbraw/zinc/48/62/33/573486233.db2.gz MPPOJDFZSADSHC-GHMZBOCLSA-N 1 1 180.295 2.411 10 30 AEEEMO C[C@H]1CCC[C@]1(C#N)[NH+]1CCCC1 83395982 573486255 /nfs/dbraw/zinc/48/62/55/573486255.db2.gz RRSTWNACPTXSMU-WDEREUQCSA-N 1 1 178.279 2.165 10 30 AEEEMO N#C[C@]1(CCCC(F)F)CCC[NH2+]1 688740021 573486580 /nfs/dbraw/zinc/48/65/80/573486580.db2.gz POUWNHXKVMNYBD-VIFPVBQESA-N 1 1 188.221 2.068 10 30 AEEEMO C[C@@H]([NH2+]CCF)c1ccccc1C#N 308601857 573490811 /nfs/dbraw/zinc/49/08/11/573490811.db2.gz AXHUOEAFYKNBCI-SECBINFHSA-N 1 1 192.237 2.178 10 30 AEEEMO C[C@H]([NH2+]CCF)c1ccccc1C#N 308601861 573491282 /nfs/dbraw/zinc/49/12/82/573491282.db2.gz AXHUOEAFYKNBCI-VIFPVBQESA-N 1 1 192.237 2.178 10 30 AEEEMO C[N@H+]1CCC[C@@H](CC#N)C1(C)C 259480660 573508667 /nfs/dbraw/zinc/50/86/67/573508667.db2.gz RKFASJMHDPFVLF-VIFPVBQESA-N 1 1 166.268 2.020 10 30 AEEEMO CC[C@@H](C)[N@H+]1CC[C@H](C#N)C1(C)C 259482807 573508760 /nfs/dbraw/zinc/50/87/60/573508760.db2.gz ROINEFMUJQSQIY-NXEZZACHSA-N 1 1 180.295 2.409 10 30 AEEEMO C[C@@]([NH3+])(CC#N)c1ccccc1Cl 238421326 573508855 /nfs/dbraw/zinc/50/88/55/573508855.db2.gz IPCUZLRZBQPLKM-SNVBAGLBSA-N 1 1 194.665 2.428 10 30 AEEEMO CC[C@H](C)[N@H+]1CC[C@@H](C#N)C1(C)C 259482811 573509040 /nfs/dbraw/zinc/50/90/40/573509040.db2.gz ROINEFMUJQSQIY-UWVGGRQHSA-N 1 1 180.295 2.409 10 30 AEEEMO CC[C@H](C)[N@H+]1C[C@@H](C#N)CC1(C)C 259490385 573532018 /nfs/dbraw/zinc/53/20/18/573532018.db2.gz SBTCATXXBZQJRX-VHSXEESVSA-N 1 1 180.295 2.409 10 30 AEEEMO C[NH2+][C@H](S)c1ccccc1C 259492354 573537659 /nfs/dbraw/zinc/53/76/59/573537659.db2.gz RKBOVFCOLYCSKD-SECBINFHSA-N 1 1 167.277 2.143 10 30 AEEEMO CC[C@H](C#N)C[N@@H+](C)C(C)(C)C 259119127 573546559 /nfs/dbraw/zinc/54/65/59/573546559.db2.gz YHKYIXDGEUHPCJ-SECBINFHSA-N 1 1 168.284 2.266 10 30 AEEEMO C=C[C@@H](C)[NH2+][C@H](COC)c1ccco1 308628464 573549659 /nfs/dbraw/zinc/54/96/59/573549659.db2.gz XZIBBBRVDFLWIF-NXEZZACHSA-N 1 1 195.262 2.131 10 30 AEEEMO Cc1ccc(/C=[NH+]\[C@H](C)CCO)cc1 308627798 573550071 /nfs/dbraw/zinc/55/00/71/573550071.db2.gz PDWISHSBSFNVON-NASPGAHYSA-N 1 1 191.274 2.185 10 30 AEEEMO C[NH2+][C@H](CC#N)c1cccc(C)c1 259504992 573554774 /nfs/dbraw/zinc/55/47/74/573554774.db2.gz SIODHUHGMWEJTK-LLVKDONJSA-N 1 1 174.247 2.169 10 30 AEEEMO CC1(C)CC[N@H+](C2CC2)C[C@@H]1CC#N 259121311 573554980 /nfs/dbraw/zinc/55/49/80/573554980.db2.gz CEAURAJRHDJTKF-JTQLQIEISA-N 1 1 192.306 2.411 10 30 AEEEMO CC[N@@H+]([C@@H](C)CC#N)C(C)(C)C 394353099 573560145 /nfs/dbraw/zinc/56/01/45/573560145.db2.gz IGUQIAGAFQFVOE-VIFPVBQESA-N 1 1 168.284 2.409 10 30 AEEEMO C/C(=[NH+]\CCCCO)c1ccccc1 308622147 573560282 /nfs/dbraw/zinc/56/02/82/573560282.db2.gz GTCCWQGJIZGGNZ-ACCUITESSA-N 1 1 191.274 2.268 10 30 AEEEMO C[C@@H](CC#N)[NH+]1CC(C(C)(C)C)C1 86681174 573565334 /nfs/dbraw/zinc/56/53/34/573565334.db2.gz KTAVDIKOMDIRFW-VIFPVBQESA-N 1 1 180.295 2.266 10 30 AEEEMO C[C@H](C#N)C[NH+]1CC2(CCCC2)C1 86681426 573565451 /nfs/dbraw/zinc/56/54/51/573565451.db2.gz WDUPARKRRMMFAA-SNVBAGLBSA-N 1 1 178.279 2.022 10 30 AEEEMO C[C@H](C#N)C[NH+]1CC2(CCCCC2)C1 86681406 573565662 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