smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)CCNC1CC[NH2+]CC1 38040455 1169080109 /nfs/dbraw/zinc/08/01/09/1169080109.db2.gz KYBHVELLDZLKGR-UHFFFAOYSA-N 2 0 171.288 -0.110 10 0 ABAERP OCCOCC[NH2+]C1CC[NH2+]CC1 38040772 1169081518 /nfs/dbraw/zinc/08/15/18/1169081518.db2.gz BXSIZJHEVUYVGA-UHFFFAOYSA-N 2 0 188.271 -0.663 10 0 ABAERP CN(C)C(=O)[C@@H]([NH3+])CCC[NH3+] 39081211 1169082729 /nfs/dbraw/zinc/08/27/29/1169082729.db2.gz KNAWTKBPZSIUAI-LURJTMIESA-N 2 0 159.233 -0.859 10 0 ABAERP CN(CC[NH3+])CC[NH+]1CCCC1 54419268 1169095284 /nfs/dbraw/zinc/09/52/84/1169095284.db2.gz HORFEJDSZILKLH-UHFFFAOYSA-N 2 0 171.288 -0.027 10 0 ABAERP C[C@H](C[NH3+])C(=O)NCCC[NH3+] 54344082 1169096789 /nfs/dbraw/zinc/09/67/89/1169096789.db2.gz AVOYOAZXMWODPW-ZCFIWIBFSA-N 2 0 159.233 -0.954 10 0 ABAERP C[C@@H](C[NH3+])C(=O)NCCC[NH3+] 54344079 1169097135 /nfs/dbraw/zinc/09/71/35/1169097135.db2.gz AVOYOAZXMWODPW-LURJTMIESA-N 2 0 159.233 -0.954 10 0 ABAERP C[NH2+]C(C)(C)C(=O)NCCCC[NH3+] 61318476 1169099261 /nfs/dbraw/zinc/09/92/61/1169099261.db2.gz FLPAMWBPIPSFJG-UHFFFAOYSA-N 2 0 187.287 -0.161 10 0 ABAERP [NH3+][C@@H]1C[C@@H]2C[NH2+]C[C@@H]21 80719996 1169107629 /nfs/dbraw/zinc/10/76/29/1169107629.db2.gz OQKBLBZCSUDXFC-NGJCXOISSA-N 2 0 112.176 -0.447 10 0 ABAERP C[C@@H]([NH3+])CNC(=O)C[C@H]1CC[N@H+](C)C1 82241663 1169108691 /nfs/dbraw/zinc/10/86/91/1169108691.db2.gz DRVCUXROUOKVTF-RKDXNWHRSA-N 2 0 199.298 -0.208 10 0 ABAERP C[C@H]([NH3+])CNC(=O)C[C@H]1CC[N@H+](C)C1 82241662 1169108876 /nfs/dbraw/zinc/10/88/76/1169108876.db2.gz DRVCUXROUOKVTF-DTWKUNHWSA-N 2 0 199.298 -0.208 10 0 ABAERP C[C@@H](C[NH3+])NC(=O)C[C@H]1CC[N@H+](C)C1 82241666 1169109356 /nfs/dbraw/zinc/10/93/56/1169109356.db2.gz XGMTWORRHQKEEW-DTWKUNHWSA-N 2 0 199.298 -0.208 10 0 ABAERP C[C@@H](C[NH3+])NC(=O)C[C@@H]1CC[N@H+](C)C1 82241664 1169109539 /nfs/dbraw/zinc/10/95/39/1169109539.db2.gz XGMTWORRHQKEEW-IUCAKERBSA-N 2 0 199.298 -0.208 10 0 ABAERP C[C@@H]([NH3+])CNC(=O)C[C@@H]1CC[N@H+](C)C1 82241661 1169110046 /nfs/dbraw/zinc/11/00/46/1169110046.db2.gz DRVCUXROUOKVTF-BDAKNGLRSA-N 2 0 199.298 -0.208 10 0 ABAERP [NH3+]CCNC(=O)CC[NH+]1CCCCC1 82238814 1169110124 /nfs/dbraw/zinc/11/01/24/1169110124.db2.gz PZGDWSZQJSJYAO-UHFFFAOYSA-N 2 0 199.298 -0.063 10 0 ABAERP C[C@H]([NH3+])CNC(=O)C[C@@H]1CC[N@H+](C)C1 82241660 1169110671 /nfs/dbraw/zinc/11/06/71/1169110671.db2.gz DRVCUXROUOKVTF-IUCAKERBSA-N 2 0 199.298 -0.208 10 0 ABAERP C[C@H]([NH3+])C1C[NH2+]C1 83591404 1169112578 /nfs/dbraw/zinc/11/25/78/1169112578.db2.gz WKDZCGJUMQDWBM-BYPYZUCNSA-N 2 0 100.165 -0.447 10 0 ABAERP C[C@@H]1[C@H]([NH3+])CCN1CC[NH+](C)C 84332244 1169116436 /nfs/dbraw/zinc/11/64/36/1169116436.db2.gz ATJRFAUDTBZDCA-RKDXNWHRSA-N 2 0 171.288 -0.031 10 0 ABAERP [NH3+]CC1C[NH+](CCCCO)C1 84987915 1169120273 /nfs/dbraw/zinc/12/02/73/1169120273.db2.gz HGUQZVSISDKPRW-UHFFFAOYSA-N 2 0 158.245 -0.351 10 0 ABAERP [NH3+]C[C@@H](O)C1CC[NH2+]CC1 101243302 1169136002 /nfs/dbraw/zinc/13/60/02/1169136002.db2.gz GJDNSJPKGKUKMR-SSDOTTSWSA-N 2 0 144.218 -0.694 10 0 ABAERP [NH3+]C[C@H](O)C1CC[NH2+]CC1 101243304 1169136120 /nfs/dbraw/zinc/13/61/20/1169136120.db2.gz GJDNSJPKGKUKMR-ZETCQYMHSA-N 2 0 144.218 -0.694 10 0 ABAERP NC(=O)[C@@H]1CC[N@@H+]1CC1(CC[NH3+])CC1 757148242 673916975 /nfs/dbraw/zinc/91/69/75/673916975.db2.gz RLVFFLQVDHPOBW-QMMMGPOBSA-N 2 0 197.282 -0.325 10 0 ABAERP [NH3+][C@H]1C[NH2+]CC[C@H]1C1CC[NH2+]CC1 757215363 673917294 /nfs/dbraw/zinc/91/72/94/673917294.db2.gz NUDMHGOVRJRJNB-UWVGGRQHSA-N 3 0 183.299 -0.077 10 0 ABAERP [NH3+][C@@H]1C[NH2+]CC[C@H]1C1CC[NH2+]CC1 757215368 673917374 /nfs/dbraw/zinc/91/73/74/673917374.db2.gz NUDMHGOVRJRJNB-VHSXEESVSA-N 3 0 183.299 -0.077 10 0 ABAERP [NH3+][C@H]1C[NH2+]CC[C@@H]1C1CC[NH2+]CC1 757215374 673917459 /nfs/dbraw/zinc/91/74/59/673917459.db2.gz NUDMHGOVRJRJNB-ZJUUUORDSA-N 3 0 183.299 -0.077 10 0 ABAERP [NH3+][C@@H]1C[NH2+]CC[C@@H]1C1CC[NH2+]CC1 757215361 673917575 /nfs/dbraw/zinc/91/75/75/673917575.db2.gz NUDMHGOVRJRJNB-NXEZZACHSA-N 3 0 183.299 -0.077 10 0 ABAERP [NH3+]C[C@@H]1CC[C@H]2[NH2+]CCO[C@H]12 104541981 1169139421 /nfs/dbraw/zinc/13/94/21/1169139421.db2.gz SWASWUKOBCCJFA-XLPZGREQSA-N 2 0 156.229 -0.288 10 0 ABAERP C[C@H]([NH3+])C(=O)N1C[C@@H](F)C[C@H]1C[NH3+] 307418327 673919771 /nfs/dbraw/zinc/91/97/71/673919771.db2.gz KJRVQMJCPLASSP-ACZMJKKPSA-N 2 0 189.234 -0.769 10 0 ABAERP [NH3+]C[C@@H]1CC[C@@H]2[NH2+]CCO[C@H]12 104541986 1169140086 /nfs/dbraw/zinc/14/00/86/1169140086.db2.gz SWASWUKOBCCJFA-BIIVOSGPSA-N 2 0 156.229 -0.288 10 0 ABAERP C[C@@H](C[NH3+])NC(=O)[C@@]1(C)CCCC[NH2+]1 307445656 673920185 /nfs/dbraw/zinc/92/01/85/673920185.db2.gz CQFXRFPHBUILHM-WCBMZHEXSA-N 2 0 199.298 -0.018 10 0 ABAERP C[C@@H](C[NH3+])NC(=O)[C@]1(C)CCCC[NH2+]1 307445657 673920197 /nfs/dbraw/zinc/92/01/97/673920197.db2.gz CQFXRFPHBUILHM-WPRPVWTQSA-N 2 0 199.298 -0.018 10 0 ABAERP C[NH+](C)C[C@H]1CN(CC[NH3+])CCO1 107173555 1169142993 /nfs/dbraw/zinc/14/29/93/1169142993.db2.gz QZSSPZLMOPQKEJ-VIFPVBQESA-N 2 0 187.287 -0.793 10 0 ABAERP C[NH+](C)C[C@@H]1COCCN1CC[NH3+] 107173558 1169142731 /nfs/dbraw/zinc/14/27/31/1169142731.db2.gz IZMHSMLYXPTZOS-SECBINFHSA-N 2 0 187.287 -0.793 10 0 ABAERP C[NH+](C)C[C@H]1COCCN1CC[NH3+] 107173559 1169143219 /nfs/dbraw/zinc/14/32/19/1169143219.db2.gz IZMHSMLYXPTZOS-VIFPVBQESA-N 2 0 187.287 -0.793 10 0 ABAERP CC[C@H]([NH3+])C[NH2+]C[C@H](C)O 107785341 1169143242 /nfs/dbraw/zinc/14/32/42/1169143242.db2.gz UAJRTMBTSNUARO-BQBZGAKWSA-N 2 0 146.234 -0.306 10 0 ABAERP CC(C)[C@@H]1CN(CC[NH3+])CC[NH2+]1 108333957 1169143480 /nfs/dbraw/zinc/14/34/80/1169143480.db2.gz WMVHVJBSXWLXRU-VIFPVBQESA-N 2 0 171.288 -0.125 10 0 ABAERP C[C@H]1C[C@H]([NH3+])CN(CC[NH3+])C1 108006311 1169143609 /nfs/dbraw/zinc/14/36/09/1169143609.db2.gz IORWGIYBURWWBW-YUMQZZPRSA-N 2 0 157.261 -0.386 10 0 ABAERP [NH3+]C[C@]1(O)CCC[N@H+](CCO)CC1 107461956 1169143616 /nfs/dbraw/zinc/14/36/16/1169143616.db2.gz JMFASVKHILIEIQ-VIFPVBQESA-N 2 0 188.271 -0.846 10 0 ABAERP C[C@H]1C[C@@H]([NH3+])CN(CC[NH3+])C1 108006315 1169143655 /nfs/dbraw/zinc/14/36/55/1169143655.db2.gz IORWGIYBURWWBW-JGVFFNPUSA-N 2 0 157.261 -0.386 10 0 ABAERP CC[N@@H+]1CCN(CC[NH3+])[C@H](C)C1 108333948 1169143697 /nfs/dbraw/zinc/14/36/97/1169143697.db2.gz ZCKXWGFOKXSHCC-SECBINFHSA-N 2 0 171.288 -0.029 10 0 ABAERP [NH3+]C[C@@]1(O)CCC[N@H+](CCO)CC1 107461954 1169143757 /nfs/dbraw/zinc/14/37/57/1169143757.db2.gz JMFASVKHILIEIQ-SECBINFHSA-N 2 0 188.271 -0.846 10 0 ABAERP C[NH+](C)C[C@@H]1CN(CC[NH3+])CCO1 107173553 1169144386 /nfs/dbraw/zinc/14/43/86/1169144386.db2.gz QZSSPZLMOPQKEJ-SECBINFHSA-N 2 0 187.287 -0.793 10 0 ABAERP C[C@@H]1C[C@H]([NH3+])CN(CC[NH3+])C1 108006309 1169144431 /nfs/dbraw/zinc/14/44/31/1169144431.db2.gz IORWGIYBURWWBW-SFYZADRCSA-N 2 0 157.261 -0.386 10 0 ABAERP CC[N@@H+]1C[C@@H]2COC[C@H](C1)C2[NH3+] 108288893 1169144476 /nfs/dbraw/zinc/14/44/76/1169144476.db2.gz IJICJSPQWWHTHQ-JVHMLUBASA-N 2 0 170.256 -0.088 10 0 ABAERP CC[C@@H]([NH3+])C[NH2+]C[C@H](C)O 107785344 1169144622 /nfs/dbraw/zinc/14/46/22/1169144622.db2.gz UAJRTMBTSNUARO-NKWVEPMBSA-N 2 0 146.234 -0.306 10 0 ABAERP C[C@@H]1C[C@@H]([NH3+])CN(CC[NH3+])C1 108006313 1169144683 /nfs/dbraw/zinc/14/46/83/1169144683.db2.gz IORWGIYBURWWBW-HTQZYQBOSA-N 2 0 157.261 -0.386 10 0 ABAERP C[C@H]([NH3+])[C@@H](C)N[C@@H]1C[NH2+]CCOC1 925711799 673948139 /nfs/dbraw/zinc/94/81/39/673948139.db2.gz RSNUHTIPRRSQNP-DJLDLDEBSA-N 2 0 187.287 -0.700 10 0 ABAERP C[C@H]([NH3+])[C@H](C)N[C@@H]1C[NH2+]CCOC1 925711800 673948145 /nfs/dbraw/zinc/94/81/45/673948145.db2.gz RSNUHTIPRRSQNP-XHNCKOQMSA-N 2 0 187.287 -0.700 10 0 ABAERP C[C@H]([NH3+])[C@H](C)N[C@H]1C[NH2+]CCOC1 925711798 673948222 /nfs/dbraw/zinc/94/82/22/673948222.db2.gz RSNUHTIPRRSQNP-CIUDSAMLSA-N 2 0 187.287 -0.700 10 0 ABAERP C[C@H]([NH3+])[C@@H](C)N[C@H]1C[NH2+]CCOC1 925711801 673948482 /nfs/dbraw/zinc/94/84/82/673948482.db2.gz RSNUHTIPRRSQNP-YIZRAAEISA-N 2 0 187.287 -0.700 10 0 ABAERP C[C@@H](N[C@@H]1C[NH2+]C[C@H]1C)C1C[NH2+]C1 925782343 673950806 /nfs/dbraw/zinc/95/08/06/673950806.db2.gz FMMMXXUHTFAHKB-NQMVMOMDSA-N 2 0 183.299 -0.208 10 0 ABAERP CC(C)(C[NH3+])CC(=O)NCCC[NH3+] 721259317 673964083 /nfs/dbraw/zinc/96/40/83/673964083.db2.gz FWOQENPZTMTWCE-UHFFFAOYSA-N 2 0 187.287 -0.174 10 0 ABAERP CNC(=O)C[N@@H+]1CC[C@@H](C[NH3+])[C@@H](C)C1 227767965 673970082 /nfs/dbraw/zinc/97/00/82/673970082.db2.gz NJTIYEYDKXRYJL-IUCAKERBSA-N 2 0 199.298 -0.351 10 0 ABAERP CCC[C@H]([NH3+])C(=O)N(C)CC[NH2+]C 69803279 673974531 /nfs/dbraw/zinc/97/45/31/673974531.db2.gz SHIJQTAWXMSMPM-QMMMGPOBSA-N 2 0 187.287 -0.208 10 0 ABAERP C[NH+]1CCC(C[C@H]([NH3+])C(N)=O)CC1 215229653 673976749 /nfs/dbraw/zinc/97/67/49/673976749.db2.gz AQQXMORXFTWIOO-QMMMGPOBSA-N 2 0 185.271 -0.469 10 0 ABAERP C[NH2+]C1CC(C(=O)NCCC[NH3+])C1 703439289 673983219 /nfs/dbraw/zinc/98/32/19/673983219.db2.gz SJWFTSYVDZOSER-UHFFFAOYSA-N 2 0 185.271 -0.551 10 0 ABAERP C[NH2+]C1CC(C(=O)N2CC[NH2+]CC2)C1 703587659 673983602 /nfs/dbraw/zinc/98/36/02/673983602.db2.gz BUSCNMHLEGNMMY-UHFFFAOYSA-N 2 0 197.282 -0.584 10 0 ABAERP C[NH2+]CCOCC[N@H+](C)C[C@H](C)O 706664944 673987591 /nfs/dbraw/zinc/98/75/91/673987591.db2.gz MPQPXIFUKUBIQK-VIFPVBQESA-N 2 0 190.287 -0.465 10 0 ABAERP C[NH2+]CCOCC[N@H+](C)C[C@@H](C)O 706664942 673988446 /nfs/dbraw/zinc/98/84/46/673988446.db2.gz MPQPXIFUKUBIQK-SECBINFHSA-N 2 0 190.287 -0.465 10 0 ABAERP C[NH2+]CCOCC[N@H+](C)CCO 706944286 673989458 /nfs/dbraw/zinc/98/94/58/673989458.db2.gz JUBBGNDUSSBUBU-UHFFFAOYSA-N 2 0 176.260 -0.854 10 0 ABAERP C[C@H]1C[N@H+](CCO)C[C@@H]1C[NH3+] 708864148 673991324 /nfs/dbraw/zinc/99/13/24/673991324.db2.gz WZLJCDOTXLFWHT-YUMQZZPRSA-N 2 0 158.245 -0.495 10 0 ABAERP C[C@@H]1CN([C@@H]2CCOC2=O)C[C@@H]1C[NH3+] 708887044 673991710 /nfs/dbraw/zinc/99/17/10/673991710.db2.gz TYSDMJXTYCEREH-HRDYMLBCSA-N 2 0 198.266 -0.172 10 0 ABAERP CO[C@@H]1CN(CCO)[C@](C)(C[NH3+])C1 708920597 673991791 /nfs/dbraw/zinc/99/17/91/673991791.db2.gz KNMKMQACANYAMB-IUCAKERBSA-N 2 0 188.271 -0.583 10 0 ABAERP C[C@H](O)C[N@@H+]1C[C@@H](C)[C@@H](C[NH3+])C1 708861293 673991814 /nfs/dbraw/zinc/99/18/14/673991814.db2.gz HGRUXTVTYDIFOZ-VGMNWLOBSA-N 2 0 172.272 -0.106 10 0 ABAERP C[C@@H]1C[N@@H+](C[C@@H](C)O)C[C@H]1C[NH3+] 708861292 673991834 /nfs/dbraw/zinc/99/18/34/673991834.db2.gz HGRUXTVTYDIFOZ-IWSPIJDZSA-N 2 0 172.272 -0.106 10 0 ABAERP C[C@@H]1CN([C@H]2CCOC2=O)C[C@@H]1C[NH3+] 708887048 673991887 /nfs/dbraw/zinc/99/18/87/673991887.db2.gz TYSDMJXTYCEREH-VGMNWLOBSA-N 2 0 198.266 -0.172 10 0 ABAERP C[C@H](O)C[N@H+]1C[C@H](C[NH3+])[C@@H](C)C1 708861288 673991974 /nfs/dbraw/zinc/99/19/74/673991974.db2.gz HGRUXTVTYDIFOZ-CIUDSAMLSA-N 2 0 172.272 -0.106 10 0 ABAERP C[C@@H]1C[N@H+](CCO)C[C@@H]1C[NH3+] 708864147 673991977 /nfs/dbraw/zinc/99/19/77/673991977.db2.gz WZLJCDOTXLFWHT-SFYZADRCSA-N 2 0 158.245 -0.495 10 0 ABAERP C[C@H](O)C[N@@H+]1C[C@H](C)[C@H](C[NH3+])C1 708861294 673991985 /nfs/dbraw/zinc/99/19/85/673991985.db2.gz HGRUXTVTYDIFOZ-XHNCKOQMSA-N 2 0 172.272 -0.106 10 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COC(=O)[C@H]([NH3+])C1CC[NH2+]CC1 238800016 1169421960 /nfs/dbraw/zinc/42/19/60/1169421960.db2.gz DAMLQNBXBCKELX-SSDOTTSWSA-N 2 0 172.228 -0.514 10 0 ABAERP CCOC(=O)[C@@H]1C[NH2+]CC[C@@H]1[NH3+] 238796135 1169422040 /nfs/dbraw/zinc/42/20/40/1169422040.db2.gz HKEWICXRVBJICL-RQJHMYQMSA-N 2 0 172.228 -0.514 10 0 ABAERP OCC[NH2+]C1C[C@@H]2CC[C@H](C1)[NH2+]2 238703664 1169422225 /nfs/dbraw/zinc/42/22/25/1169422225.db2.gz LZEBCBOAUWVRGW-JVHMLUBASA-N 2 0 170.256 -0.149 10 0 ABAERP OCC[NH+]1CCC[NH2+]CCC1 238696045 1169422499 /nfs/dbraw/zinc/42/24/99/1169422499.db2.gz ONYBBOSPGAYECS-UHFFFAOYSA-N 2 0 158.245 -0.336 10 0 ABAERP [NH3+]C[C@H]1[C@@H]2C[NH2+]C[C@H]12 250635709 1169426203 /nfs/dbraw/zinc/42/62/03/1169426203.db2.gz FPNKSZLNRGEBSO-STNDOWJSSA-N 2 0 112.176 -0.590 10 0 ABAERP C[C@H]1C[NH2+]CC[N@H+](CCCO)C1 258334357 1169439541 /nfs/dbraw/zinc/43/95/41/1169439541.db2.gz YLXGSJZXUKMAJG-VIFPVBQESA-N 2 0 172.272 -0.090 10 0 ABAERP [NH3+][C@@H]1C[NH2+]C[C@@H]2C[C@H]12 260028067 1169444899 /nfs/dbraw/zinc/44/48/99/1169444899.db2.gz LLWCOKHHGVCCHI-HCWXCVPCSA-N 2 0 112.176 -0.447 10 0 ABAERP [NH3+][C@@H]1C[NH2+]C[C@H]2C[C@@H]12 260028069 1169446740 /nfs/dbraw/zinc/44/67/40/1169446740.db2.gz LLWCOKHHGVCCHI-HSUXUTPPSA-N 2 0 112.176 -0.447 10 0 ABAERP C[C@@H]1CN(CC[NH+](C)C)C[C@H]1[NH3+] 300049764 1169460361 /nfs/dbraw/zinc/46/03/61/1169460361.db2.gz UWELCFIWEWMLFL-RKDXNWHRSA-N 2 0 171.288 -0.173 10 0 ABAERP [NH3+][C@@H]1CCC[C@@H]([NH2+][C@H]2CNC(=O)C2)C1 300393791 1169461916 /nfs/dbraw/zinc/46/19/16/1169461916.db2.gz HBLBHHIAJZGFKQ-IWSPIJDZSA-N 2 0 197.282 -0.266 10 0 ABAERP [NH3+][C@@H]1CCN(C(=O)C[C@H]2CC[NH2+]C2)C1 306235164 1169467545 /nfs/dbraw/zinc/46/75/45/1169467545.db2.gz ADLADYRFGLRGRW-RKDXNWHRSA-N 2 0 197.282 -0.454 10 0 ABAERP [NH3+]C[C@@H]1CCN(C(=O)[C@H]2CC[NH2+]2)C1 306234670 1169468298 /nfs/dbraw/zinc/46/82/98/1169468298.db2.gz GESMOYZHECSYOU-JGVFFNPUSA-N 2 0 183.255 -0.845 10 0 ABAERP [NH3+]C[C@H]1CCN(C(=O)[C@H]2CC[NH2+]2)C1 306234669 1169468358 /nfs/dbraw/zinc/46/83/58/1169468358.db2.gz GESMOYZHECSYOU-HTQZYQBOSA-N 2 0 183.255 -0.845 10 0 ABAERP C[NH2+]C1CCN(C(=O)C(C)(C)[NH3+])CC1 306673951 1169486843 /nfs/dbraw/zinc/48/68/43/1169486843.db2.gz OXOFDUPBTOXMPG-UHFFFAOYSA-N 2 0 199.298 -0.066 10 0 ABAERP C[C@@H]1C[C@@H]([NH3+])CCN1C(=O)[C@H]1CC[NH2+]1 306963886 1169495071 /nfs/dbraw/zinc/49/50/71/1169495071.db2.gz LZDONWXOIYTPCT-HRDYMLBCSA-N 2 0 197.282 -0.314 10 0 ABAERP C[C@H]1C[C@@H]([NH3+])CCN1C(=O)[C@H]1CC[NH2+]1 306963889 1169495336 /nfs/dbraw/zinc/49/53/36/1169495336.db2.gz LZDONWXOIYTPCT-XHNCKOQMSA-N 2 0 197.282 -0.314 10 0 ABAERP C[C@H]1C[C@H]([NH3+])CCN1C(=O)[C@H]1CC[NH2+]1 306963883 1169496568 /nfs/dbraw/zinc/49/65/68/1169496568.db2.gz LZDONWXOIYTPCT-DJLDLDEBSA-N 2 0 197.282 -0.314 10 0 ABAERP C[C@@H]1C[C@H]([NH3+])CCN1C(=O)[C@H]1CC[NH2+]1 306963887 1169496596 /nfs/dbraw/zinc/49/65/96/1169496596.db2.gz LZDONWXOIYTPCT-IWSPIJDZSA-N 2 0 197.282 -0.314 10 0 ABAERP OCCC[N@H+]1C[C@@H]2C[NH2+]CC[C@H]2C1 307027647 1169497952 /nfs/dbraw/zinc/49/79/52/1169497952.db2.gz LXPPRILXLCVYFL-UWVGGRQHSA-N 2 0 184.283 -0.090 10 0 ABAERP OCCC[N@@H+]1C[C@H]2CC[NH2+]C[C@@H]2C1 307027644 1169498132 /nfs/dbraw/zinc/49/81/32/1169498132.db2.gz LXPPRILXLCVYFL-NXEZZACHSA-N 2 0 184.283 -0.090 10 0 ABAERP OCCC[N@@H+]1C[C@@H]2CC[NH2+]C[C@@H]2C1 307027649 1169498229 /nfs/dbraw/zinc/49/82/29/1169498229.db2.gz LXPPRILXLCVYFL-VHSXEESVSA-N 2 0 184.283 -0.090 10 0 ABAERP C[C@@H]([NH3+])[C@H]1CCN(C(=O)[C@H]2CC[NH2+]2)C1 307202190 1169507315 /nfs/dbraw/zinc/50/73/15/1169507315.db2.gz FMCMXYZCNDDMDC-HRDYMLBCSA-N 2 0 197.282 -0.456 10 0 ABAERP C[C@@H]([NH3+])[C@@H]1CCN(C(=O)[C@H]2CC[NH2+]2)C1 307202192 1169507715 /nfs/dbraw/zinc/50/77/15/1169507715.db2.gz FMCMXYZCNDDMDC-IWSPIJDZSA-N 2 0 197.282 -0.456 10 0 ABAERP C[C@H]([NH3+])[C@H]1CCN(C(=O)[C@H]2CC[NH2+]2)C1 307202194 1169508048 /nfs/dbraw/zinc/50/80/48/1169508048.db2.gz FMCMXYZCNDDMDC-XHNCKOQMSA-N 2 0 197.282 -0.456 10 0 ABAERP C[C@H]([NH3+])[C@@H]1CCN(C(=O)[C@H]2CC[NH2+]2)C1 307202188 1169509077 /nfs/dbraw/zinc/50/90/77/1169509077.db2.gz FMCMXYZCNDDMDC-DJLDLDEBSA-N 2 0 197.282 -0.456 10 0 ABAERP C[NH+]1CC(CN[C@@H]2CCC[NH2+]C2)C1 307255332 1169510612 /nfs/dbraw/zinc/51/06/12/1169510612.db2.gz ARZLSNNZFHSQET-SNVBAGLBSA-N 2 0 183.299 -0.110 10 0 ABAERP CN(C(=O)C[NH3+])C1C[C@@H]2CC[C@H](C1)[NH2+]2 307256689 1169511016 /nfs/dbraw/zinc/51/10/16/1169511016.db2.gz ATTJVCGKAXLLOA-JVHMLUBASA-N 2 0 197.282 -0.314 10 0 ABAERP C[NH+]1CC(CN[C@H]2CCC[NH2+]C2)C1 307255331 1169511737 /nfs/dbraw/zinc/51/17/37/1169511737.db2.gz ARZLSNNZFHSQET-JTQLQIEISA-N 2 0 183.299 -0.110 10 0 ABAERP [NH3+]C[C@@H]1CN([C@@H]2CCC[NH2+]C2)CCO1 307494097 1169523582 /nfs/dbraw/zinc/52/35/82/1169523582.db2.gz BSEKHQQBPWPISH-NXEZZACHSA-N 2 0 199.298 -0.602 10 0 ABAERP [NH3+]C[C@@H]1CN([C@H]2CCC[NH2+]C2)CCO1 307494102 1169523689 /nfs/dbraw/zinc/52/36/89/1169523689.db2.gz BSEKHQQBPWPISH-VHSXEESVSA-N 2 0 199.298 -0.602 10 0 ABAERP [NH3+]C[C@H]1CN([C@@H]2CCC[NH2+]C2)CCO1 307494105 1169523991 /nfs/dbraw/zinc/52/39/91/1169523991.db2.gz BSEKHQQBPWPISH-ZJUUUORDSA-N 2 0 199.298 -0.602 10 0 ABAERP [NH3+]C[C@H]1CN([C@H]2CCC[NH2+]C2)CCO1 307494099 1169524346 /nfs/dbraw/zinc/52/43/46/1169524346.db2.gz BSEKHQQBPWPISH-UWVGGRQHSA-N 2 0 199.298 -0.602 10 0 ABAERP [NH3+]CC1CCN(C(=O)[C@H]2CC[NH2+]2)CC1 307659403 1169535559 /nfs/dbraw/zinc/53/55/59/1169535559.db2.gz AYKVZEPTUGBQRV-SECBINFHSA-N 2 0 197.282 -0.454 10 0 ABAERP [NH3+][C@@H]1CCC[C@H]1C(=O)N[C@H]1CC[NH2+]C1 307724244 1169538083 /nfs/dbraw/zinc/53/80/83/1169538083.db2.gz XRHJWQGCUFEIQR-DJLDLDEBSA-N 2 0 197.282 -0.408 10 0 ABAERP C[C@H]([NH3+])CNC(=O)[C@H]1CCCC[C@H]1[NH3+] 307750917 1169542755 /nfs/dbraw/zinc/54/27/55/1169542755.db2.gz LTKRVZDDENJZNY-XHNCKOQMSA-N 2 0 199.298 -0.033 10 0 ABAERP C[C@H]([NH3+])CNC(=O)[C@@H]1CCCC[C@H]1[NH3+] 307750916 1169542831 /nfs/dbraw/zinc/54/28/31/1169542831.db2.gz LTKRVZDDENJZNY-DJLDLDEBSA-N 2 0 199.298 -0.033 10 0 ABAERP C[C@H]([NH3+])CNC(=O)[C@H]1CCCC[C@@H]1[NH3+] 307750915 1169543470 /nfs/dbraw/zinc/54/34/70/1169543470.db2.gz LTKRVZDDENJZNY-CIUDSAMLSA-N 2 0 199.298 -0.033 10 0 ABAERP C[NH2+]C1CCN(C(=O)C2([NH3+])CC2)CC1 307754684 1169543971 /nfs/dbraw/zinc/54/39/71/1169543971.db2.gz BBCFSUZUDBFJNT-UHFFFAOYSA-N 2 0 197.282 -0.312 10 0 ABAERP C[NH2+]CCNC(=O)[C@@H]1CCC[C@H]1[NH3+] 379606393 1169591972 /nfs/dbraw/zinc/59/19/72/1169591972.db2.gz QMDRTVBISLQIIX-HTQZYQBOSA-N 2 0 185.271 -0.551 10 0 ABAERP C[C@@H](C[NH3+])NC(=O)C[C@H]1CC[NH2+]C1 379628625 1169593883 /nfs/dbraw/zinc/59/38/83/1169593883.db2.gz LOAPDJZSRGVKLB-JGVFFNPUSA-N 2 0 185.271 -0.551 10 0 ABAERP CC[C@H]([NH3+])C(=O)N1CCC([NH2+]C)CC1 380091700 1169595564 /nfs/dbraw/zinc/59/55/64/1169595564.db2.gz JBUHBBKOGVFJDT-VIFPVBQESA-N 2 0 199.298 -0.066 10 0 ABAERP C[C@H]([NH3+])CCNC(=O)C[C@H]1CC[NH2+]C1 380072656 1169595614 /nfs/dbraw/zinc/59/56/14/1169595614.db2.gz DOHQLBQHCIOCET-DTWKUNHWSA-N 2 0 199.298 -0.161 10 0 ABAERP CC[NH2+]CC(=O)N1CCC([NH2+]C)CC1 380018969 1169595704 /nfs/dbraw/zinc/59/57/04/1169595704.db2.gz VLSISCNTPIKMIC-UHFFFAOYSA-N 2 0 199.298 -0.194 10 0 ABAERP NC(=O)C1C[NH+](CCCC[NH3+])C1 381986089 1169600128 /nfs/dbraw/zinc/60/01/28/1169600128.db2.gz MSAKZRXFWYKDCP-UHFFFAOYSA-N 2 0 171.244 -0.858 10 0 ABAERP C[NH+](C)C1CN(CCCC[NH3+])C1 382558546 1169602464 /nfs/dbraw/zinc/60/24/64/1169602464.db2.gz KYTHWYDAHDRGFC-UHFFFAOYSA-N 2 0 171.288 -0.029 10 0 ABAERP C[N@H+](CCCO)C[C@H]1CC[NH2+]C1 382761086 1169604644 /nfs/dbraw/zinc/60/46/44/1169604644.db2.gz XTPJIUDSHYIZOM-VIFPVBQESA-N 2 0 172.272 -0.090 10 0 ABAERP C[N@H+](CCCO)C[C@@H]1CC[NH2+]C1 382761085 1169605061 /nfs/dbraw/zinc/60/50/61/1169605061.db2.gz XTPJIUDSHYIZOM-SECBINFHSA-N 2 0 172.272 -0.090 10 0 ABAERP [NH3+]CCCCNC(=O)[C@@H]1CC[NH2+]1 384754990 1169607320 /nfs/dbraw/zinc/60/73/20/1169607320.db2.gz DRZISYVPHWWANY-ZETCQYMHSA-N 2 0 171.244 -0.797 10 0 ABAERP C[C@@H](C[NH+](C)C)NC(=O)[C@@H]1CC[NH2+]1 384767599 1169607991 /nfs/dbraw/zinc/60/79/91/1169607991.db2.gz CEJQESBMZCSTKS-YUMQZZPRSA-N 2 0 185.271 -0.585 10 0 ABAERP C[NH+](C)CCNC(=O)[C@@H]1CC[NH2+]1 384792071 1169608654 /nfs/dbraw/zinc/60/86/54/1169608654.db2.gz UOQNSPPDTPHALY-ZETCQYMHSA-N 2 0 171.244 -0.974 10 0 ABAERP C[C@H](C[NH+](C)C)NC(=O)[C@@H]1CC[NH2+]1 384767597 1169608774 /nfs/dbraw/zinc/60/87/74/1169608774.db2.gz CEJQESBMZCSTKS-SFYZADRCSA-N 2 0 185.271 -0.585 10 0 ABAERP CC[NH+](CC)CCNC(=O)[C@@H]1CC[NH2+]1 384803838 1169608903 /nfs/dbraw/zinc/60/89/03/1169608903.db2.gz XAHLIJBCJJHYQC-VIFPVBQESA-N 2 0 199.298 -0.194 10 0 ABAERP CN(CCC[NH+](C)C)C(=O)[C@H]1CC[NH2+]1 384774168 1169608960 /nfs/dbraw/zinc/60/89/60/1169608960.db2.gz HJYOQDLACHBBQW-SECBINFHSA-N 2 0 199.298 -0.242 10 0 ABAERP C[C@H]1C[N@H+](CCCC[NH3+])CC(=O)N1 386888991 1169613733 /nfs/dbraw/zinc/61/37/33/1169613733.db2.gz JYJBMYMFIOPCED-QMMMGPOBSA-N 2 0 185.271 -0.454 10 0 ABAERP C[C@@H]1C[N@H+](CCCC[NH3+])CC(=O)N1 386888988 1169614428 /nfs/dbraw/zinc/61/44/28/1169614428.db2.gz JYJBMYMFIOPCED-MRVPVSSYSA-N 2 0 185.271 -0.454 10 0 ABAERP CC(=O)NC1C[NH+](CCCC[NH3+])C1 387665508 1169617645 /nfs/dbraw/zinc/61/76/45/1169617645.db2.gz HWNJDFRPRCFULV-UHFFFAOYSA-N 2 0 185.271 -0.454 10 0 ABAERP CCSCCNC(C[NH3+])C[NH3+] 388394745 1169625265 /nfs/dbraw/zinc/62/52/65/1169625265.db2.gz GSLMNMAIYFUWFJ-UHFFFAOYSA-N 2 0 177.317 -0.385 10 0 ABAERP C[NH2+]CCNC(=O)C[C@H]1CC[NH2+]C1 388744349 1169632750 /nfs/dbraw/zinc/63/27/50/1169632750.db2.gz LKHMSLQPJVNAGW-MRVPVSSYSA-N 2 0 185.271 -0.678 10 0 ABAERP CC(C)[C@@H]([NH3+])C(=O)NCC1C[NH2+]C1 389202834 1169636995 /nfs/dbraw/zinc/63/69/95/1169636995.db2.gz FHBPZIWDWAYQRI-MRVPVSSYSA-N 2 0 185.271 -0.695 10 0 ABAERP CN(CCC[NH3+])C(=O)C[C@H]1CC[NH2+]C1 389566935 1169639058 /nfs/dbraw/zinc/63/90/58/1169639058.db2.gz ABYLIXAEKCQTFG-SECBINFHSA-N 2 0 199.298 -0.207 10 0 ABAERP CC(C)[NH2+]CCC(=O)NCC1C[NH2+]C1 389907051 1169641309 /nfs/dbraw/zinc/64/13/09/1169641309.db2.gz HLKJYVQVUDODBJ-UHFFFAOYSA-N 2 0 199.298 -0.290 10 0 ABAERP CNC(=O)CCN[C@@H]1CC[C@@H](C)[NH2+]C1 399033491 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571690293 /nfs/dbraw/zinc/69/02/93/571690293.db2.gz BZTNMKPSTXDSQT-VIFPVBQESA-N 2 0 199.298 -0.146 10 0 ABAERP CCCN1[C@H](C)CNC(=O)[C@H]1CC[NH3+] 250004843 571690751 /nfs/dbraw/zinc/69/07/51/571690751.db2.gz PFZVGLUMGLIGOS-RKDXNWHRSA-N 2 0 199.298 -0.066 10 0 ABAERP C[N@H+](CCO)C[C@@H]1[C@H]2C[NH2+]C[C@H]21 250006942 571691029 /nfs/dbraw/zinc/69/10/29/571691029.db2.gz TYCUCMRIDPTGAW-BRPSZJMVSA-N 2 0 170.256 -0.624 10 0 ABAERP C[NH2+][C@@H]1CCN(C[C@@H](C)[NH+](C)C)C1=O 70560592 571691195 /nfs/dbraw/zinc/69/11/95/571691195.db2.gz VUXMSWDKJVSVJC-RKDXNWHRSA-N 2 0 199.298 -0.243 10 0 ABAERP C[NH2+][C@H]1CCN(C[C@@H](C)[NH+](C)C)C1=O 70560590 571691259 /nfs/dbraw/zinc/69/12/59/571691259.db2.gz VUXMSWDKJVSVJC-BDAKNGLRSA-N 2 0 199.298 -0.243 10 0 ABAERP CC[N@H+](C)CCN1CC[C@H]([NH2+]C)C1=O 70561641 571691367 /nfs/dbraw/zinc/69/13/67/571691367.db2.gz RTLLKESBWXIHQM-VIFPVBQESA-N 2 0 199.298 -0.242 10 0 ABAERP C[NH2+][C@@H]1CCCN(CC[NH+](C)C)C1=O 70560879 571691561 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214358474 571751238 /nfs/dbraw/zinc/75/12/38/571751238.db2.gz PNNRIHJFDHQCCV-NXEZZACHSA-N 2 0 183.299 -0.029 10 0 ABAERP C[NH2+]CCCN1C[C@@H]2C[C@H](C1)[N@@H+]2C 214356841 571752363 /nfs/dbraw/zinc/75/23/63/571752363.db2.gz NUERFPRQNNKZPX-AOOOYVTPSA-N 2 0 183.299 -0.016 10 0 ABAERP C[NH2+]CN1CCC[NH2+]CC1 141416370 571754127 /nfs/dbraw/zinc/75/41/27/571754127.db2.gz OCXRZRGPYFGADB-UHFFFAOYSA-N 2 0 143.234 -0.541 10 0 ABAERP NC(=[NH2+])CCNC(=O)[C@@H]1CC[C@@H]([NH3+])C1 14417899 571755056 /nfs/dbraw/zinc/75/50/56/571755056.db2.gz YLJXZSWHZFXCDY-RNFRBKRXSA-N 2 0 198.270 -0.444 10 0 ABAERP C[NH2+]C[C@H]1CCN(CCNC(C)=O)C1 70799698 571754895 /nfs/dbraw/zinc/75/48/95/571754895.db2.gz XYQJJFSRBBMONV-SNVBAGLBSA-N 2 0 199.298 -0.336 10 0 ABAERP CN(C)[C@@]1(C(N)=O)CCC[NH2+]CC1 214425370 571755032 /nfs/dbraw/zinc/75/50/32/571755032.db2.gz JNSHJWDDERHNLJ-VIFPVBQESA-N 2 0 185.271 -0.454 10 0 ABAERP C[NH2+]C[C@H]1CC[N@H+](C[C@H](C)C(N)=O)C1 70799606 571755135 /nfs/dbraw/zinc/75/51/35/571755135.db2.gz 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/nfs/dbraw/zinc/82/64/46/571826446.db2.gz SAGKYLQUNHOBRF-WPRPVWTQSA-N 2 0 183.299 -0.031 10 0 ABAERP C[C@H]1C[C@@H](N2CC(C[NH3+])C2)C[N@@H+]1C 712563286 571827014 /nfs/dbraw/zinc/82/70/14/571827014.db2.gz SAGKYLQUNHOBRF-WCBMZHEXSA-N 2 0 183.299 -0.031 10 0 ABAERP C[C@@H]1C[C@H](N2CC(C[NH3+])C2)C[N@@H+]1C 712563283 571827179 /nfs/dbraw/zinc/82/71/79/571827179.db2.gz SAGKYLQUNHOBRF-SCZZXKLOSA-N 2 0 183.299 -0.031 10 0 ABAERP CCO[C@H](C[NH3+])CC[NH2+]CCOC 301034518 571828253 /nfs/dbraw/zinc/82/82/53/571828253.db2.gz WJXJEORIHDBMCZ-VIFPVBQESA-N 2 0 190.287 -0.024 10 0 ABAERP CCO[C@@H](C[NH3+])CC[NH2+]CCOC 301034517 571829062 /nfs/dbraw/zinc/82/90/62/571829062.db2.gz WJXJEORIHDBMCZ-SECBINFHSA-N 2 0 190.287 -0.024 10 0 ABAERP CN[C@H](CC[N@@H+]1CCC[C@H]1C)C(N)=O 252152938 571832909 /nfs/dbraw/zinc/83/29/09/571832909.db2.gz MUTJPROIMPFUOM-RKDXNWHRSA-N 2 0 199.298 -0.066 10 0 ABAERP NC(=O)N[C@@H]1CC[N@H+](CCC[NH3+])C1 143539932 571830321 /nfs/dbraw/zinc/83/03/21/571830321.db2.gz 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571836853 /nfs/dbraw/zinc/83/68/53/571836853.db2.gz TVTNRCLWNJUEJM-SECBINFHSA-N 2 0 189.303 -0.499 10 0 ABAERP [NH3+]C[C@@]1(CF)CC[NH2+]C1 38233869 571837336 /nfs/dbraw/zinc/83/73/36/571837336.db2.gz VUEBHWKQKMZJMJ-LURJTMIESA-N 2 0 132.182 -0.106 10 0 ABAERP [NH3+]CC1C[NH+]([C@H]2CCCNC(=O)C2)C1 712567600 571838911 /nfs/dbraw/zinc/83/89/11/571838911.db2.gz QTGOZJLJORVITO-VIFPVBQESA-N 2 0 197.282 -0.454 10 0 ABAERP [NH3+][C@H]1CC[C@H]2[C@@H](O)CC[N@@H+]2C1 38251045 571839045 /nfs/dbraw/zinc/83/90/45/571839045.db2.gz FUEOWQNIWDQPQO-FXQIFTODSA-N 2 0 156.229 -0.457 10 0 ABAERP CC[N@@H+]1CC[C@@H]1CNC(=O)CCC[NH3+] 712571085 571839774 /nfs/dbraw/zinc/83/97/74/571839774.db2.gz VVYUVSUQSIKUJR-SECBINFHSA-N 2 0 199.298 -0.064 10 0 ABAERP CCO[C@@H]1CC[C@@H]([NH3+])[C@@H](C[NH3+])O1 38265927 571840546 /nfs/dbraw/zinc/84/05/46/571840546.db2.gz BPNDEUNXWJXTJM-PRJMDXOYSA-N 2 0 174.244 -0.186 10 0 ABAERP CC[N@@H+]1CC[C@H]1CNC(=O)CCC[NH3+] 712571086 571840721 /nfs/dbraw/zinc/84/07/21/571840721.db2.gz 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235451641 571913116 /nfs/dbraw/zinc/91/31/16/571913116.db2.gz HJHMQUMSSAQQNR-SECBINFHSA-N 2 0 189.303 -0.499 10 0 ABAERP C[C@H](C[NH3+])C[N@@H+]1CC[C@@](C)(C(N)=O)C1 235455322 571913226 /nfs/dbraw/zinc/91/32/26/571913226.db2.gz OGBQQMGUYCLDPA-PSASIEDQSA-N 2 0 199.298 -0.222 10 0 ABAERP C[C@H](C[NH3+])NC[C@H]1CC[N@H+](C)C1 235454230 571913372 /nfs/dbraw/zinc/91/33/72/571913372.db2.gz IHCANDBEMJBTET-RKDXNWHRSA-N 2 0 171.288 -0.125 10 0 ABAERP C[C@@H](C[NH3+])C(=O)N(C)C1C[NH2+]C1 336119950 571913772 /nfs/dbraw/zinc/91/37/72/571913772.db2.gz QVQHBEXYYMRPPY-LURJTMIESA-N 2 0 171.244 -0.989 10 0 ABAERP C[C@H](C[NH3+])NCCC[NH+](C)C 235450744 571914415 /nfs/dbraw/zinc/91/44/15/571914415.db2.gz MMGIWQBYBGMMTF-MRVPVSSYSA-N 2 0 159.277 -0.125 10 0 ABAERP C[C@H](C[NH3+])C(=O)N(C)C1C[NH2+]C1 336119951 571914498 /nfs/dbraw/zinc/91/44/98/571914498.db2.gz QVQHBEXYYMRPPY-ZCFIWIBFSA-N 2 0 171.244 -0.989 10 0 ABAERP C1C[NH+]=C(CCC2=[NH+]CCN2)N1 39243805 571915175 /nfs/dbraw/zinc/91/51/75/571915175.db2.gz 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UYAPQZWPGVVMPG-RKDXNWHRSA-N 2 0 199.298 -0.079 10 0 ABAERP CC[C@H](CC[NH3+])N(C)CC(N)=O 37268376 572112503 /nfs/dbraw/zinc/11/25/03/572112503.db2.gz ARZZDOZZFSVXEI-SSDOTTSWSA-N 2 0 173.260 -0.469 10 0 ABAERP CN(CC(N)=O)[C@H]1CCCC[C@@H]1C[NH3+] 37268335 572112980 /nfs/dbraw/zinc/11/29/80/572112980.db2.gz UYAPQZWPGVVMPG-BDAKNGLRSA-N 2 0 199.298 -0.079 10 0 ABAERP C[C@@H](C[NH3+])N[C@@H](C)CN1CCCC1=O 235143638 572113178 /nfs/dbraw/zinc/11/31/78/572113178.db2.gz UTRCTODWWFDKJL-IUCAKERBSA-N 2 0 199.298 -0.066 10 0 ABAERP CN(CC(N)=O)[C@@H]1CCC[C@@H]1C[NH3+] 37268337 572113281 /nfs/dbraw/zinc/11/32/81/572113281.db2.gz JQYXWSLBJMRTPU-HTQZYQBOSA-N 2 0 185.271 -0.469 10 0 ABAERP C[N@H+](CCF)CCOCC[NH3+] 300945564 572118531 /nfs/dbraw/zinc/11/85/31/572118531.db2.gz FDJQHUIKEYCYRP-UHFFFAOYSA-N 2 0 164.224 -0.137 10 0 ABAERP CCC[NH2+]C[C@H](O)C[NH3+] 71495221 572120815 /nfs/dbraw/zinc/12/08/15/572120815.db2.gz QWEKBZHIOQRZHT-ZCFIWIBFSA-N 2 0 132.207 -0.694 10 0 ABAERP CC(C)[NH2+]C[C@@H](O)CC[NH3+] 71495347 572119678 /nfs/dbraw/zinc/11/96/78/572119678.db2.gz HNERECURFIGGGR-ZETCQYMHSA-N 2 0 146.234 -0.306 10 0 ABAERP CC(C)C[NH2+]C[C@H](O)C[NH3+] 71495348 572120193 /nfs/dbraw/zinc/12/01/93/572120193.db2.gz GUMHSPDEDRFMDP-SSDOTTSWSA-N 2 0 146.234 -0.448 10 0 ABAERP CC(C)C[NH2+]C[C@@H](O)C[NH3+] 71495349 572120444 /nfs/dbraw/zinc/12/04/44/572120444.db2.gz GUMHSPDEDRFMDP-ZETCQYMHSA-N 2 0 146.234 -0.448 10 0 ABAERP CC(C)[NH2+]C[C@H](O)CC[NH3+] 71495346 572121223 /nfs/dbraw/zinc/12/12/23/572121223.db2.gz HNERECURFIGGGR-SSDOTTSWSA-N 2 0 146.234 -0.306 10 0 ABAERP [NH3+]CC[C@H](O)C[NH2+]C1CC1 71495339 572121602 /nfs/dbraw/zinc/12/16/02/572121602.db2.gz UIGWVMBLCNPFQN-ZETCQYMHSA-N 2 0 144.218 -0.552 10 0 ABAERP CCC[NH2+]C[C@@H](O)C[NH3+] 71495222 572121674 /nfs/dbraw/zinc/12/16/74/572121674.db2.gz QWEKBZHIOQRZHT-LURJTMIESA-N 2 0 132.207 -0.694 10 0 ABAERP [NH3+]C[C@H](O)C[NH2+]C[C@H]1CCCO1 71496845 572129793 /nfs/dbraw/zinc/12/97/93/572129793.db2.gz RMQNDHDKQSHXFP-JGVFFNPUSA-N 2 0 174.244 -0.925 10 0 ABAERP C[C@@H](CC[NH3+])[N@@H+]1CC[C@](C)(C(N)=O)C1 300353544 572130036 /nfs/dbraw/zinc/13/00/36/572130036.db2.gz XQRHJCJKAWETKB-WPRPVWTQSA-N 2 0 199.298 -0.079 10 0 ABAERP C[C@H](CC[NH3+])[N@@H+]1CC[C@](C)(C(N)=O)C1 300353543 572130354 /nfs/dbraw/zinc/13/03/54/572130354.db2.gz XQRHJCJKAWETKB-SCZZXKLOSA-N 2 0 199.298 -0.079 10 0 ABAERP [NH3+]CC[C@@H](O)C[NH+]1CCOCC1 71496835 572130523 /nfs/dbraw/zinc/13/05/23/572130523.db2.gz JKUMGPCJKHRKCZ-MRVPVSSYSA-N 2 0 174.244 -0.972 10 0 ABAERP [NH3+]C[C@@H](O)C[NH2+]C[C@H]1CCCO1 71496840 572131085 /nfs/dbraw/zinc/13/10/85/572131085.db2.gz RMQNDHDKQSHXFP-HTQZYQBOSA-N 2 0 174.244 -0.925 10 0 ABAERP [NH3+]C[C@H](O)C[NH2+]C[C@@H]1CCCO1 71496848 572131100 /nfs/dbraw/zinc/13/11/00/572131100.db2.gz RMQNDHDKQSHXFP-YUMQZZPRSA-N 2 0 174.244 -0.925 10 0 ABAERP [NH3+]C[C@@H](O)C[NH2+]C[C@@H]1CCCO1 71496843 572131644 /nfs/dbraw/zinc/13/16/44/572131644.db2.gz RMQNDHDKQSHXFP-SFYZADRCSA-N 2 0 174.244 -0.925 10 0 ABAERP CC[N@H+](CCC(N)=O)C1CC[NH2+]CC1 37469567 572131802 /nfs/dbraw/zinc/13/18/02/572131802.db2.gz SSFYEWOSHVMMKT-UHFFFAOYSA-N 2 0 199.298 -0.064 10 0 ABAERP C[C@@H](C[NH3+])C[N@@H+]1CC[C@H](C(N)=O)C1 300353529 572131898 /nfs/dbraw/zinc/13/18/98/572131898.db2.gz XKZLLMCEJOTYBH-YUMQZZPRSA-N 2 0 185.271 -0.612 10 0 ABAERP C[C@H](C[NH3+])C[N@@H+]1CC[C@H](C(N)=O)C1 300353528 572131910 /nfs/dbraw/zinc/13/19/10/572131910.db2.gz XKZLLMCEJOTYBH-SFYZADRCSA-N 2 0 185.271 -0.612 10 0 ABAERP CC(C)([NH3+])c1cn(CCC[NH3+])nn1 69679483 572134305 /nfs/dbraw/zinc/13/43/05/572134305.db2.gz HWLGOKLQXGFHDJ-UHFFFAOYSA-N 2 0 183.259 -0.179 10 0 ABAERP C[C@@H](C[NH3+])C[N@@H+]1CC[C@](C)(C(N)=O)C1 300352688 572136635 /nfs/dbraw/zinc/13/66/35/572136635.db2.gz OGBQQMGUYCLDPA-WPRPVWTQSA-N 2 0 199.298 -0.222 10 0 ABAERP CN(CC[NH+](C)C)C[C@](C)([NH3+])CO 82881883 572138393 /nfs/dbraw/zinc/13/83/93/572138393.db2.gz KCDVQRSRYYJVPP-VIFPVBQESA-N 2 0 189.303 -0.811 10 0 ABAERP [NH3+]CCCCC(=O)N1CCC[NH2+]CC1 69733073 572135327 /nfs/dbraw/zinc/13/53/27/572135327.db2.gz KZBBEPRXJFJBOV-UHFFFAOYSA-N 2 0 199.298 -0.063 10 0 ABAERP CN(CCC[NH+](C)C)C[C@@H]([NH3+])CO 82881924 572135362 /nfs/dbraw/zinc/13/53/62/572135362.db2.gz MMCYMCGCQTXMHU-SECBINFHSA-N 2 0 189.303 -0.811 10 0 ABAERP C[C@H](C[NH3+])C[N@@H+]1CC[C@](C)(C(N)=O)C1 300352687 572135708 /nfs/dbraw/zinc/13/57/08/572135708.db2.gz OGBQQMGUYCLDPA-SCZZXKLOSA-N 2 0 199.298 -0.222 10 0 ABAERP NC(=O)CC[NH+]1CCC(CC[NH3+])CC1 69729899 572135724 /nfs/dbraw/zinc/13/57/24/572135724.db2.gz PWSZUXRMSGAGJZ-UHFFFAOYSA-N 2 0 199.298 -0.077 10 0 ABAERP CN(CC[NH+](C)C)C[C@@](C)([NH3+])CO 82881881 572135917 /nfs/dbraw/zinc/13/59/17/572135917.db2.gz KCDVQRSRYYJVPP-SECBINFHSA-N 2 0 189.303 -0.811 10 0 ABAERP [NH3+][C@H](CO)CC[N@@H+]1CCCOCC1 82883075 572136284 /nfs/dbraw/zinc/13/62/84/572136284.db2.gz WQUPSVBSEMLGDW-VIFPVBQESA-N 2 0 188.271 -0.582 10 0 ABAERP COCCC[N@H+](C)CC[C@H]([NH3+])CO 82882650 572136729 /nfs/dbraw/zinc/13/67/29/572136729.db2.gz OBJSSAXEBGEYQQ-VIFPVBQESA-N 2 0 190.287 -0.336 10 0 ABAERP C[C@@H](CC[NH3+])[N@@H+]1CC[C@H](C(N)=O)C1 300352484 572136776 /nfs/dbraw/zinc/13/67/76/572136776.db2.gz MDKZVWHXJFMKMY-YUMQZZPRSA-N 2 0 185.271 -0.469 10 0 ABAERP COCCC[N@H+](C)CC[C@@H]([NH3+])CO 82882651 572136986 /nfs/dbraw/zinc/13/69/86/572136986.db2.gz OBJSSAXEBGEYQQ-SECBINFHSA-N 2 0 190.287 -0.336 10 0 ABAERP COC[C@H](C[NH2+]CC[C@@H](C)[NH3+])OC 300377406 572136997 /nfs/dbraw/zinc/13/69/97/572136997.db2.gz RGJZZMOCHXAXBX-BDAKNGLRSA-N 2 0 190.287 -0.025 10 0 ABAERP C[NH2+][C@@H](CO)CN(C)CC[NH+](C)C 82881870 572137025 /nfs/dbraw/zinc/13/70/25/572137025.db2.gz WRKPEGDQGMVDGW-SECBINFHSA-N 2 0 189.303 -0.940 10 0 ABAERP C[NH2+]C1CC[NH+](C[C@@H](C)C(N)=O)CC1 37469331 572137187 /nfs/dbraw/zinc/13/71/87/572137187.db2.gz MUPYSLPEUFEFTM-MRVPVSSYSA-N 2 0 199.298 -0.208 10 0 ABAERP CN(CCC[NH+](C)C)C[C@H]([NH3+])CO 82881922 572137237 /nfs/dbraw/zinc/13/72/37/572137237.db2.gz MMCYMCGCQTXMHU-VIFPVBQESA-N 2 0 189.303 -0.811 10 0 ABAERP [NH3+][C@@H](CO)CC[N@@H+]1CCCOCC1 82883077 572137251 /nfs/dbraw/zinc/13/72/51/572137251.db2.gz WQUPSVBSEMLGDW-SECBINFHSA-N 2 0 188.271 -0.582 10 0 ABAERP CC[C@H](CC[NH3+])[N@@H+]1CC[C@H](C(N)=O)C1 300351900 572137338 /nfs/dbraw/zinc/13/73/38/572137338.db2.gz FLCRVVVZKNXYRO-DTWKUNHWSA-N 2 0 199.298 -0.079 10 0 ABAERP CC[N@H+](C)CC[C@@H](CO)[NH2+]C 82885673 572137372 /nfs/dbraw/zinc/13/73/72/572137372.db2.gz MVTHKXHAKPILDN-QMMMGPOBSA-N 2 0 160.261 -0.092 10 0 ABAERP CC[C@@H](CC[NH3+])[N@@H+]1CC[C@H](C(N)=O)C1 300351901 572137380 /nfs/dbraw/zinc/13/73/80/572137380.db2.gz FLCRVVVZKNXYRO-IUCAKERBSA-N 2 0 199.298 -0.079 10 0 ABAERP C[C@@H](C[NH3+])N[C@H](C)C[NH+](C)C 235150647 572137468 /nfs/dbraw/zinc/13/74/68/572137468.db2.gz FOXBBQIMQQBHPV-JGVFFNPUSA-N 2 0 159.277 -0.127 10 0 ABAERP C[NH2+]C1CC[NH+](C[C@H](C)C(N)=O)CC1 37469330 572137529 /nfs/dbraw/zinc/13/75/29/572137529.db2.gz MUPYSLPEUFEFTM-QMMMGPOBSA-N 2 0 199.298 -0.208 10 0 ABAERP COC[C@H](C[NH2+]CC[C@H](C)[NH3+])OC 300377407 572137613 /nfs/dbraw/zinc/13/76/13/572137613.db2.gz RGJZZMOCHXAXBX-IUCAKERBSA-N 2 0 190.287 -0.025 10 0 ABAERP C[C@H](CC[NH3+])[N@@H+]1CC[C@H](C(N)=O)C1 300352483 572137736 /nfs/dbraw/zinc/13/77/36/572137736.db2.gz MDKZVWHXJFMKMY-SFYZADRCSA-N 2 0 185.271 -0.469 10 0 ABAERP CC[N@H+](C)CC[C@H](CO)[NH2+]C 82885674 572137758 /nfs/dbraw/zinc/13/77/58/572137758.db2.gz MVTHKXHAKPILDN-MRVPVSSYSA-N 2 0 160.261 -0.092 10 0 ABAERP C[NH2+][C@H](CO)CN(C)CC[NH+](C)C 82881868 572138199 /nfs/dbraw/zinc/13/81/99/572138199.db2.gz WRKPEGDQGMVDGW-VIFPVBQESA-N 2 0 189.303 -0.940 10 0 ABAERP C[NH2+]C1CC[NH+](CCC(N)=O)CC1 37469306 572138201 /nfs/dbraw/zinc/13/82/01/572138201.db2.gz RFWGSJAMSVVRBH-UHFFFAOYSA-N 2 0 185.271 -0.454 10 0 ABAERP C[N@@H+]1CC[C@H](NC(=O)CCCC[NH3+])C1 69733852 572138575 /nfs/dbraw/zinc/13/85/75/572138575.db2.gz DPDXMRMHHWVVHA-VIFPVBQESA-N 2 0 199.298 -0.064 10 0 ABAERP COC[C@@H](C)[N@H+](C)CC[C@H]([NH3+])CO 82887522 572139135 /nfs/dbraw/zinc/13/91/35/572139135.db2.gz FZTYBXVGVHMWMO-BDAKNGLRSA-N 2 0 190.287 -0.337 10 0 ABAERP COC[C@H](C[NH2+]CC1([NH3+])CC1)OC 300361393 572139323 /nfs/dbraw/zinc/13/93/23/572139323.db2.gz BUPHRABGGKVECV-QMMMGPOBSA-N 2 0 188.271 -0.271 10 0 ABAERP [NH3+][C@H](CO)CN1CC[NH+](C2CC2)CC1 82897099 572139374 /nfs/dbraw/zinc/13/93/74/572139374.db2.gz RICCNLLUJACIFZ-VIFPVBQESA-N 2 0 199.298 -0.914 10 0 ABAERP CC[C@@H](C)[N@H+](C)CCN1C[C@H]([NH3+])C1=O 300367500 572139454 /nfs/dbraw/zinc/13/94/54/572139454.db2.gz KPSACWKRANMIFG-BDAKNGLRSA-N 2 0 199.298 -0.114 10 0 ABAERP COCC[N@H+](C)CC[C@H]([NH3+])CO 82896791 572139594 /nfs/dbraw/zinc/13/95/94/572139594.db2.gz MTLGQNNULUCFOR-QMMMGPOBSA-N 2 0 176.260 -0.726 10 0 ABAERP CC[N@H+](CCOC)CC[C@H]([NH3+])CO 82896459 572139772 /nfs/dbraw/zinc/13/97/72/572139772.db2.gz FPVPBQVUITXYTF-VIFPVBQESA-N 2 0 190.287 -0.336 10 0 ABAERP COC[C@H](C[NH2+]CCCC[NH3+])OC 300362285 572140023 /nfs/dbraw/zinc/14/00/23/572140023.db2.gz CMPGTKNGLBCTCH-VIFPVBQESA-N 2 0 190.287 -0.024 10 0 ABAERP 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/nfs/dbraw/zinc/17/36/43/572173643.db2.gz JCUWFEKMQINOGS-IUCAKERBSA-N 2 0 199.298 -0.031 10 0 ABAERP [NH3+]CCCCNC(=O)[C@H]1CCC[C@@H]1[NH3+] 82921330 572173896 /nfs/dbraw/zinc/17/38/96/572173896.db2.gz NJVSIUNKYPYCRD-IUCAKERBSA-N 2 0 199.298 -0.031 10 0 ABAERP C[NH+](C)CCNC(=O)[C@@H]1CCC[C@H]1[NH3+] 82920029 572173925 /nfs/dbraw/zinc/17/39/25/572173925.db2.gz HMIDORGYRFCIOX-RKDXNWHRSA-N 2 0 199.298 -0.208 10 0 ABAERP C[C@H](CN1C[C@H](C[NH3+])CC1=O)[NH+](C)C 70053116 572173997 /nfs/dbraw/zinc/17/39/97/572173997.db2.gz UZUYRSPPMNZKBW-BDAKNGLRSA-N 2 0 199.298 -0.256 10 0 ABAERP C[C@@H](CN1C[C@H](C[NH3+])CC1=O)[NH+](C)C 70053115 572174045 /nfs/dbraw/zinc/17/40/45/572174045.db2.gz UZUYRSPPMNZKBW-IUCAKERBSA-N 2 0 199.298 -0.256 10 0 ABAERP C[NH2+]CCN(C)C(=O)[C@@H]1CCC[C@H]1[NH3+] 82922052 572174099 /nfs/dbraw/zinc/17/40/99/572174099.db2.gz VBAZVTDOYWNESH-RKDXNWHRSA-N 2 0 199.298 -0.208 10 0 ABAERP CC(C)[N@H+](C)CCN1CC[C@H]([NH3+])C1=O 70062439 572174162 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/nfs/dbraw/zinc/34/35/93/572343593.db2.gz VTFZBBJEKJUHJU-SSDOTTSWSA-N 2 0 173.260 -0.708 10 0 ABAERP CC[C@H](C[NH3+])C(=O)NCCC[NH3+] 83604830 572343599 /nfs/dbraw/zinc/34/35/99/572343599.db2.gz QECSLLXLNUDLHE-SSDOTTSWSA-N 2 0 173.260 -0.564 10 0 ABAERP CC(C)[C@H](C[NH3+])C(=O)NCCC[NH3+] 83604832 572344276 /nfs/dbraw/zinc/34/42/76/572344276.db2.gz ODSMSHRBUPYRGG-QMMMGPOBSA-N 2 0 187.287 -0.318 10 0 ABAERP CC[C@@H](C[NH3+])C(=O)N(C)CC[NH2+]C 83605765 572344530 /nfs/dbraw/zinc/34/45/30/572344530.db2.gz DPDCQNOHEHPDSB-QMMMGPOBSA-N 2 0 187.287 -0.351 10 0 ABAERP CCC[C@@H](C[NH3+])C(=O)N1CC[NH2+]CC1 83604219 572344612 /nfs/dbraw/zinc/34/46/12/572344612.db2.gz TXXUXRLYIOQNHT-VIFPVBQESA-N 2 0 199.298 -0.207 10 0 ABAERP CCC[C@H](C[NH3+])C(=O)NCCC[NH3+] 83604834 572345068 /nfs/dbraw/zinc/34/50/68/572345068.db2.gz IIJDUQPSNVNECS-MRVPVSSYSA-N 2 0 187.287 -0.174 10 0 ABAERP CC(C)[C@@H](C[NH3+])C(=O)NCCC[NH3+] 83604831 572345078 /nfs/dbraw/zinc/34/50/78/572345078.db2.gz ODSMSHRBUPYRGG-MRVPVSSYSA-N 2 0 187.287 -0.318 10 0 ABAERP CCC[C@@H](C[NH3+])C(=O)NCC[NH3+] 83604827 572345379 /nfs/dbraw/zinc/34/53/79/572345379.db2.gz RDUWHUIMWVVNRR-ZETCQYMHSA-N 2 0 173.260 -0.564 10 0 ABAERP CC[C@H](C[NH3+])C(=O)N1CCC[NH2+]CC1 83604234 572346693 /nfs/dbraw/zinc/34/66/93/572346693.db2.gz PMZZHWWIOGPJBB-SECBINFHSA-N 2 0 199.298 -0.207 10 0 ABAERP CCC[C@@H](C[NH3+])C(=O)NCCC[NH3+] 83604833 572345716 /nfs/dbraw/zinc/34/57/16/572345716.db2.gz IIJDUQPSNVNECS-QMMMGPOBSA-N 2 0 187.287 -0.174 10 0 ABAERP CC[C@@H](C[NH3+])C(=O)NCCCC[NH3+] 83604835 572345863 /nfs/dbraw/zinc/34/58/63/572345863.db2.gz GTTWBXQLGTXJRW-QMMMGPOBSA-N 2 0 187.287 -0.174 10 0 ABAERP CC[C@H](C[NH3+])C(=O)N(C)CC[NH2+]C 83605767 572346128 /nfs/dbraw/zinc/34/61/28/572346128.db2.gz DPDCQNOHEHPDSB-MRVPVSSYSA-N 2 0 187.287 -0.351 10 0 ABAERP CC(C)[C@H](C[NH3+])C(=O)NCC[NH3+] 83604826 572346243 /nfs/dbraw/zinc/34/62/43/572346243.db2.gz VTFZBBJEKJUHJU-ZETCQYMHSA-N 2 0 173.260 -0.708 10 0 ABAERP CC[C@@H](C[NH3+])C(=O)NCC[NH3+] 83604823 572346382 /nfs/dbraw/zinc/34/63/82/572346382.db2.gz KWOCVQOJYWCDKB-LURJTMIESA-N 2 0 159.233 -0.954 10 0 ABAERP CC[C@@H](C[NH3+])C(=O)NCCC[NH3+] 83604829 572346621 /nfs/dbraw/zinc/34/66/21/572346621.db2.gz QECSLLXLNUDLHE-ZETCQYMHSA-N 2 0 173.260 -0.564 10 0 ABAERP CC[C@H](C[NH3+])C(=O)NCCCC[NH3+] 83604836 572346727 /nfs/dbraw/zinc/34/67/27/572346727.db2.gz GTTWBXQLGTXJRW-MRVPVSSYSA-N 2 0 187.287 -0.174 10 0 ABAERP CCC[C@H](C[NH3+])C(=O)N1CC[NH2+]CC1 83604220 572346858 /nfs/dbraw/zinc/34/68/58/572346858.db2.gz TXXUXRLYIOQNHT-SECBINFHSA-N 2 0 199.298 -0.207 10 0 ABAERP CC[NH2+]C[C@H]1CC[N@H+](CCO)C1 76470234 572347381 /nfs/dbraw/zinc/34/73/81/572347381.db2.gz TYWFFPLTBPOBMZ-SECBINFHSA-N 2 0 172.272 -0.090 10 0 ABAERP COC(=O)[C@@H](C)N1C[C@H]2C[NH2+]C[C@@H]2C1 88288256 572348559 /nfs/dbraw/zinc/34/85/59/572348559.db2.gz SAJOHSZEXGMWGN-IWSPIJDZSA-N 2 0 198.266 -0.301 10 0 ABAERP CC[NH2+]C[C@@H]1CC[N@H+](CCO)C1 76470232 572349606 /nfs/dbraw/zinc/34/96/06/572349606.db2.gz TYWFFPLTBPOBMZ-VIFPVBQESA-N 2 0 172.272 -0.090 10 0 ABAERP COCC[NH2+]C[C@H]1CC[C@@H](C[NH3+])O1 87048810 572351278 /nfs/dbraw/zinc/35/12/78/572351278.db2.gz FFOCXYAAVLAFNQ-DTWKUNHWSA-N 2 0 188.271 -0.271 10 0 ABAERP COCC[NH2+]C[C@H]1CC[C@H](C[NH3+])O1 87048805 572351566 /nfs/dbraw/zinc/35/15/66/572351566.db2.gz FFOCXYAAVLAFNQ-RKDXNWHRSA-N 2 0 188.271 -0.271 10 0 ABAERP [NH3+]CCCNC(=O)c1ccc(C[NH3+])o1 87046734 572354332 /nfs/dbraw/zinc/35/43/32/572354332.db2.gz HJRAJDOFHSDOES-UHFFFAOYSA-N 2 0 197.238 -0.183 10 0 ABAERP C[NH2+]CCN[C@@H]1CC[N@H+](C)C1 196813054 572354929 /nfs/dbraw/zinc/35/49/29/572354929.db2.gz SQRFONAZHTYYQK-MRVPVSSYSA-N 2 0 157.261 -0.501 10 0 ABAERP C[N@@H+]1CC[C@@H](O)[C@@H]1CC[NH3+] 76576654 572355370 /nfs/dbraw/zinc/35/53/70/572355370.db2.gz BCJAERHWHTWJEF-NKWVEPMBSA-N 2 0 144.218 -0.600 10 0 ABAERP CN(C)[C@@H](C[NH3+])C[NH+]1CCCC1 76580094 572355802 /nfs/dbraw/zinc/35/58/02/572355802.db2.gz JJSIVBBEOZMZQR-VIFPVBQESA-N 2 0 171.288 -0.029 10 0 ABAERP CN(C)[C@H](C[NH3+])C[NH+]1CCCC1 76580096 572356032 /nfs/dbraw/zinc/35/60/32/572356032.db2.gz JJSIVBBEOZMZQR-SECBINFHSA-N 2 0 171.288 -0.029 10 0 ABAERP C[N@@H+]1CC[C@H](O)[C@@H]1CC[NH3+] 76576650 572356236 /nfs/dbraw/zinc/35/62/36/572356236.db2.gz BCJAERHWHTWJEF-BQBZGAKWSA-N 2 0 144.218 -0.600 10 0 ABAERP N[C@@H](C[NH3+])[C@@H](O)[C@@H]1CCCCO1 140975105 572357744 /nfs/dbraw/zinc/35/77/44/572357744.db2.gz BSQZJFGOFALAKI-BIIVOSGPSA-N 2 0 174.244 -0.798 10 0 ABAERP C[NH+](C)C[C@@H](C[NH3+])N1CCOCC1 76581304 572358581 /nfs/dbraw/zinc/35/85/81/572358581.db2.gz HESGKVSBLVJTMU-SECBINFHSA-N 2 0 187.287 -0.793 10 0 ABAERP C[NH2+][C@H](C)C(=O)N1CCN(C)C[C@@H]1C 234426509 572359012 /nfs/dbraw/zinc/35/90/12/572359012.db2.gz KASMBGOASPVWSY-DTWKUNHWSA-N 2 0 199.298 -0.243 10 0 ABAERP N[C@@H](C[NH3+])[C@H](O)[C@@H]1CCCCO1 140975514 572359036 /nfs/dbraw/zinc/35/90/36/572359036.db2.gz BSQZJFGOFALAKI-FXQIFTODSA-N 2 0 174.244 -0.798 10 0 ABAERP C[NH+](C)C[C@H](C[NH3+])N1CCOCC1 76581306 572359306 /nfs/dbraw/zinc/35/93/06/572359306.db2.gz HESGKVSBLVJTMU-VIFPVBQESA-N 2 0 187.287 -0.793 10 0 ABAERP C[N@@H+]1CC[C@H](CC(=O)C[NH3+])C1 76591817 572360904 /nfs/dbraw/zinc/36/09/04/572360904.db2.gz VMSNRTPWKHOIQU-SSDOTTSWSA-N 2 0 156.229 -0.144 10 0 ABAERP CC(C)[NH2+]C[C@](C)(O)C1C[NH2+]C1 307998076 572361120 /nfs/dbraw/zinc/36/11/20/572361120.db2.gz DSEKHUCEWPIAKQ-VIFPVBQESA-N 2 0 172.272 -0.045 10 0 ABAERP C[N@@H+]1CC[C@@H](CC(=O)C[NH3+])C1 76591820 572362227 /nfs/dbraw/zinc/36/22/27/572362227.db2.gz VMSNRTPWKHOIQU-ZETCQYMHSA-N 2 0 156.229 -0.144 10 0 ABAERP [NH3+]C[C@H]1CC[NH+]2CCN1CC2 76591261 572362525 /nfs/dbraw/zinc/36/25/25/572362525.db2.gz XRBBOTVHBLHQOJ-MRVPVSSYSA-N 2 0 155.245 -0.665 10 0 ABAERP CC(C)[NH2+]C[C@@](C)(O)C1C[NH2+]C1 307998075 572362609 /nfs/dbraw/zinc/36/26/09/572362609.db2.gz DSEKHUCEWPIAKQ-SECBINFHSA-N 2 0 172.272 -0.045 10 0 ABAERP C[C@@H]1[C@@H](C[NH3+])[C@H](O)CC[N@@H+]1C 76593145 572364900 /nfs/dbraw/zinc/36/49/00/572364900.db2.gz SZXONZNVRWVGAG-BWZBUEFSSA-N 2 0 158.245 -0.354 10 0 ABAERP COCC[N@H+](CCC[NH3+])C[C@H](C)O 83676707 572364392 /nfs/dbraw/zinc/36/43/92/572364392.db2.gz ZBHKHYBMONYZPF-VIFPVBQESA-N 2 0 190.287 -0.336 10 0 ABAERP C[N@@H+]1CC[C@@H](C[C@H](O)C[NH3+])C1 76593179 572364393 /nfs/dbraw/zinc/36/43/93/572364393.db2.gz YFDYLVHQDVVJCR-YUMQZZPRSA-N 2 0 158.245 -0.352 10 0 ABAERP C[N@@H+]1CCC[C@H]1C[C@H](O)C[NH3+] 76593173 572364731 /nfs/dbraw/zinc/36/47/31/572364731.db2.gz LOYYCSNPOMTAPL-YUMQZZPRSA-N 2 0 158.245 -0.210 10 0 ABAERP COCC[N@H+](CCC[NH3+])C[C@@H](C)O 83676709 572364851 /nfs/dbraw/zinc/36/48/51/572364851.db2.gz ZBHKHYBMONYZPF-SECBINFHSA-N 2 0 190.287 -0.336 10 0 ABAERP C[N@@H+]1CC[C@H](C[C@H](O)C[NH3+])C1 76593176 572365089 /nfs/dbraw/zinc/36/50/89/572365089.db2.gz YFDYLVHQDVVJCR-SFYZADRCSA-N 2 0 158.245 -0.352 10 0 ABAERP C[N@@H+]1C[C@@H](O)[C@@H](CCC[NH3+])C1 76593162 572365218 /nfs/dbraw/zinc/36/52/18/572365218.db2.gz CTVAWBBGWNJLAK-JGVFFNPUSA-N 2 0 158.245 -0.352 10 0 ABAERP [NH3+]CCN(CC[NH3+])c1ncns1 83672642 572366832 /nfs/dbraw/zinc/36/68/32/572366832.db2.gz KSLJVAUDUUZVNS-UHFFFAOYSA-N 2 0 187.272 -0.738 10 0 ABAERP C[N@@H+]1CCCC[C@H]1[C@H](O)C[NH3+] 76593183 572365629 /nfs/dbraw/zinc/36/56/29/572365629.db2.gz KPUKXMPVAVWGDL-JGVFFNPUSA-N 2 0 158.245 -0.210 10 0 ABAERP C[N@@H+]1CCC[C@H](O)[C@H](C[NH3+])C1 76593119 572365695 /nfs/dbraw/zinc/36/56/95/572365695.db2.gz TZZFPQMVPFFOCS-SFYZADRCSA-N 2 0 158.245 -0.352 10 0 ABAERP C[C@@H]1[C@H](C[NH3+])[C@H](O)CC[N@@H+]1C 76593140 572365768 /nfs/dbraw/zinc/36/57/68/572365768.db2.gz SZXONZNVRWVGAG-GJMOJQLCSA-N 2 0 158.245 -0.354 10 0 ABAERP C[N@@H+]1CC[C@@H](O)[C@@H](C[NH3+])CC1 76593123 572365861 /nfs/dbraw/zinc/36/58/61/572365861.db2.gz WOZYTVPPERNRQB-HTQZYQBOSA-N 2 0 158.245 -0.352 10 0 ABAERP C[N@@H+]1CCCC[C@@H]1[C@H](O)C[NH3+] 76593180 572366343 /nfs/dbraw/zinc/36/63/43/572366343.db2.gz KPUKXMPVAVWGDL-HTQZYQBOSA-N 2 0 158.245 -0.210 10 0 ABAERP C[N@@H+]1CCC[C@H](O)[C@@H]1CC[NH3+] 76593150 572366493 /nfs/dbraw/zinc/36/64/93/572366493.db2.gz AYLSHRQXNYQOEO-YUMQZZPRSA-N 2 0 158.245 -0.210 10 0 ABAERP C[N@@H+]1CC[C@H](O)[C@@H]1CCC[NH3+] 76593155 572366540 /nfs/dbraw/zinc/36/65/40/572366540.db2.gz QXSYCYHFLVIQJI-YUMQZZPRSA-N 2 0 158.245 -0.210 10 0 ABAERP C[N@@H+]1CCC[C@H](C[NH3+])[C@H](O)C1 76593113 572366551 /nfs/dbraw/zinc/36/65/51/572366551.db2.gz ZGVPJMZCMXLYNT-HTQZYQBOSA-N 2 0 158.245 -0.352 10 0 ABAERP C[N@@H+]1C[C@@H](O)[C@H](CCC[NH3+])C1 76593165 572366568 /nfs/dbraw/zinc/36/65/68/572366568.db2.gz CTVAWBBGWNJLAK-HTQZYQBOSA-N 2 0 158.245 -0.352 10 0 ABAERP C[N@@H+]1CCC[C@@H](O)[C@H](C[NH3+])C1 76593122 572366734 /nfs/dbraw/zinc/36/67/34/572366734.db2.gz TZZFPQMVPFFOCS-HTQZYQBOSA-N 2 0 158.245 -0.352 10 0 ABAERP C[C@@H]1C[C@@H](O)[C@H](C[NH3+])C[N@@H+]1C 76593135 572366818 /nfs/dbraw/zinc/36/68/18/572366818.db2.gz YRXOKAYFMVNNQT-BWZBUEFSSA-N 2 0 158.245 -0.354 10 0 ABAERP C[N@H+]1CC[C@@H](C[NH3+])[C@H](O)CC1 76593126 572366898 /nfs/dbraw/zinc/36/68/98/572366898.db2.gz WOZYTVPPERNRQB-JGVFFNPUSA-N 2 0 158.245 -0.352 10 0 ABAERP C[N@@H+]1CCC[C@@H]1C[C@H](O)C[NH3+] 76593171 572367001 /nfs/dbraw/zinc/36/70/01/572367001.db2.gz LOYYCSNPOMTAPL-SFYZADRCSA-N 2 0 158.245 -0.210 10 0 ABAERP C[C@@H]1C[C@H](O)[C@H](C[NH3+])C[N@@H+]1C 76593130 572367019 /nfs/dbraw/zinc/36/70/19/572367019.db2.gz YRXOKAYFMVNNQT-PRJMDXOYSA-N 2 0 158.245 -0.354 10 0 ABAERP C[N@@H+]1CC[C@@H](O)[C@@H]1CCC[NH3+] 76593158 572367088 /nfs/dbraw/zinc/36/70/88/572367088.db2.gz QXSYCYHFLVIQJI-JGVFFNPUSA-N 2 0 158.245 -0.210 10 0 ABAERP C[N@@H+]1CCC[C@@H](C[NH3+])[C@H](O)C1 76593117 572367148 /nfs/dbraw/zinc/36/71/48/572367148.db2.gz ZGVPJMZCMXLYNT-JGVFFNPUSA-N 2 0 158.245 -0.352 10 0 ABAERP C[N@@H+]1CCC[C@@H](O)[C@@H]1CC[NH3+] 76593152 572367379 /nfs/dbraw/zinc/36/73/79/572367379.db2.gz AYLSHRQXNYQOEO-JGVFFNPUSA-N 2 0 158.245 -0.210 10 0 ABAERP CCCCOCC(CN)(C[NH3+])C[NH3+] 238222471 572369992 /nfs/dbraw/zinc/36/99/92/572369992.db2.gz QVIXUSJKKZNZOO-UHFFFAOYSA-N 3 0 189.303 -0.334 10 0 ABAERP C[C@H](C[NH3+])OCC[NH+](C)C 52669602 572372419 /nfs/dbraw/zinc/37/24/19/572372419.db2.gz KVIQVLORHAXLQG-SSDOTTSWSA-N 2 0 146.234 -0.088 10 0 ABAERP C[NH+](C)CCc1nn[nH]c1C[NH3+] 76597363 572372443 /nfs/dbraw/zinc/37/24/43/572372443.db2.gz BCBFJLOFXWLQBC-UHFFFAOYSA-N 2 0 169.232 -0.633 10 0 ABAERP [NH3+]C[C@@H]1C[NH+]2CCC(CC2)[C@@H]1O 76598136 572376183 /nfs/dbraw/zinc/37/61/83/572376183.db2.gz WANSWVLEVCYIGH-BDAKNGLRSA-N 2 0 170.256 -0.352 10 0 ABAERP NC(=O)[C@H]([NH3+])c1ccc(C[NH3+])cc1 141054001 572376418 /nfs/dbraw/zinc/37/64/18/572376418.db2.gz CKQUESZLAGZTCQ-MRVPVSSYSA-N 2 0 179.223 -0.370 10 0 ABAERP C[NH+](C)CCCOCC[NH3+] 52672385 572376498 /nfs/dbraw/zinc/37/64/98/572376498.db2.gz AZFISYYFLQRUFX-UHFFFAOYSA-N 2 0 146.234 -0.087 10 0 ABAERP [NH3+]C/C=C/C(=O)NCCCC[NH3+] 308004411 572377009 /nfs/dbraw/zinc/37/70/09/572377009.db2.gz KHEZXAIWMNWSMP-ONEGZZNKSA-N 2 0 171.244 -0.644 10 0 ABAERP C[NH+](C)CCNC(=O)/C=C\C[NH3+] 308003561 572377655 /nfs/dbraw/zinc/37/76/55/572377655.db2.gz JPTMSDBGEDNIOZ-ARJAWSKDSA-N 2 0 171.244 -0.821 10 0 ABAERP COC[C@H](C)[NH2+][C@H](C)CN 234700676 572380528 /nfs/dbraw/zinc/38/05/28/572380528.db2.gz KCOQGRLLQSHWEI-RQJHMYQMSA-N 2 0 146.234 -0.042 10 0 ABAERP [NH3+]C[C@H]1C[NH+]2CCC(CC2)[C@H]1O 76598141 572377840 /nfs/dbraw/zinc/37/78/40/572377840.db2.gz WANSWVLEVCYIGH-DTWKUNHWSA-N 2 0 170.256 -0.352 10 0 ABAERP [NH3+]CCC[NH2+]C1COCCOC1 308003815 572377851 /nfs/dbraw/zinc/37/78/51/572377851.db2.gz CFNFKOMVZWINQK-UHFFFAOYSA-N 2 0 174.244 -0.660 10 0 ABAERP C[NH+](C)CCNC(=O)/C=C/C[NH3+] 308003562 572377932 /nfs/dbraw/zinc/37/79/32/572377932.db2.gz JPTMSDBGEDNIOZ-ONEGZZNKSA-N 2 0 171.244 -0.821 10 0 ABAERP [NH3+]C[C@@H]1C[NH+]2CCC(CC2)[C@H]1O 76598137 572377977 /nfs/dbraw/zinc/37/79/77/572377977.db2.gz WANSWVLEVCYIGH-RKDXNWHRSA-N 2 0 170.256 -0.352 10 0 ABAERP [NH3+]C[C@H]1C[NH+]2CCC(CC2)[C@@H]1O 76598140 572378149 /nfs/dbraw/zinc/37/81/49/572378149.db2.gz WANSWVLEVCYIGH-IUCAKERBSA-N 2 0 170.256 -0.352 10 0 ABAERP 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[NH3+]C[C@@]1([NH2+]CCO)CCCOCC1 83758108 572394009 /nfs/dbraw/zinc/39/40/09/572394009.db2.gz JVQZGEZDGCNSNC-SECBINFHSA-N 2 0 188.271 -0.534 10 0 ABAERP C[C@@H]1C[C@](C[NH3+])([NH2+]CCO)CCO1 83758295 572394486 /nfs/dbraw/zinc/39/44/86/572394486.db2.gz ODJWQZSWRLTMHN-RKDXNWHRSA-N 2 0 188.271 -0.535 10 0 ABAERP COCC[C@@](C)(C[NH3+])[NH2+]CCO 83758081 572394276 /nfs/dbraw/zinc/39/42/76/572394276.db2.gz GKBOPZAWSSHCEH-QMMMGPOBSA-N 2 0 176.260 -0.678 10 0 ABAERP C[C@]1(C[NH2+]CCF)COC[C@H]1[NH3+] 308007802 572394300 /nfs/dbraw/zinc/39/43/00/572394300.db2.gz NNJGBEALIYWTMK-SFYZADRCSA-N 2 0 176.235 -0.091 10 0 ABAERP COCC[C@](C)(C[NH3+])[NH2+]CCO 83758080 572394783 /nfs/dbraw/zinc/39/47/83/572394783.db2.gz GKBOPZAWSSHCEH-MRVPVSSYSA-N 2 0 176.260 -0.678 10 0 ABAERP [NH3+]C[C@]1([NH2+]CCO)CCCOCC1 83758109 572394971 /nfs/dbraw/zinc/39/49/71/572394971.db2.gz JVQZGEZDGCNSNC-VIFPVBQESA-N 2 0 188.271 -0.534 10 0 ABAERP CC(C)[NH2+]C[C@@H](O)[C@H]1C=CC[NH2+]1 308009336 572395708 /nfs/dbraw/zinc/39/57/08/572395708.db2.gz OGADLGBGABIUMK-RKDXNWHRSA-N 2 0 170.256 -0.127 10 0 ABAERP CC[NH2+]C[C@@H]([NH3+])CCOC 52810768 572396058 /nfs/dbraw/zinc/39/60/58/572396058.db2.gz RUIUFMCFGRRBEM-ZETCQYMHSA-N 2 0 146.234 -0.040 10 0 ABAERP CC(C)[NH2+]C[C@H](O)[C@H]1C=CC[NH2+]1 308009324 572396119 /nfs/dbraw/zinc/39/61/19/572396119.db2.gz OGADLGBGABIUMK-BDAKNGLRSA-N 2 0 170.256 -0.127 10 0 ABAERP C[NH2+]C[C@@H]([NH3+])CCOC 52810766 572396531 /nfs/dbraw/zinc/39/65/31/572396531.db2.gz PGHZLHPFZVANKW-LURJTMIESA-N 2 0 132.207 -0.430 10 0 ABAERP CC[NH2+]C[C@H]([NH3+])CCOC 52810767 572396629 /nfs/dbraw/zinc/39/66/29/572396629.db2.gz RUIUFMCFGRRBEM-SSDOTTSWSA-N 2 0 146.234 -0.040 10 0 ABAERP CC(C)[NH2+]C[C@H](O)[C@@H]1C=CC[NH2+]1 308009332 572397005 /nfs/dbraw/zinc/39/70/05/572397005.db2.gz OGADLGBGABIUMK-IUCAKERBSA-N 2 0 170.256 -0.127 10 0 ABAERP C[NH2+]C[C@H]([NH3+])CCOC 52810765 572397062 /nfs/dbraw/zinc/39/70/62/572397062.db2.gz PGHZLHPFZVANKW-ZCFIWIBFSA-N 2 0 132.207 -0.430 10 0 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/nfs/dbraw/zinc/50/84/93/572508493.db2.gz UHWYDWLPBYGSEU-PSASIEDQSA-N 2 0 197.282 -0.454 10 0 ABAERP C[NH2+]CCC[N@H+](C)CCC(N)=O 87472715 572508601 /nfs/dbraw/zinc/50/86/01/572508601.db2.gz PRPCMDOXKSRAHM-UHFFFAOYSA-N 2 0 173.260 -0.597 10 0 ABAERP C[NH2+]CCC[N@H+](C)C[C@H](C)C(N)=O 87472590 572508612 /nfs/dbraw/zinc/50/86/12/572508612.db2.gz GBFYWQCJNJFHNS-QMMMGPOBSA-N 2 0 187.287 -0.351 10 0 ABAERP C[N@@H+]1CC[C@@H]2[NH2+]CCC[C@@]2(C(N)=O)C1 250642675 572508798 /nfs/dbraw/zinc/50/87/98/572508798.db2.gz UHWYDWLPBYGSEU-WCBMZHEXSA-N 2 0 197.282 -0.454 10 0 ABAERP C[N@@H+]1CC[C@H]([C@@H]([NH3+])CC(N)=O)C1 250642588 572509025 /nfs/dbraw/zinc/50/90/25/572509025.db2.gz UGOGBLAXNYJVLP-BQBZGAKWSA-N 2 0 171.244 -0.859 10 0 ABAERP C[C@H](CN1C[C@H]([NH3+])CC1=O)[NH+](C)C 45109280 572509321 /nfs/dbraw/zinc/50/93/21/572509321.db2.gz YQPJZVPUGANWFD-HTQZYQBOSA-N 2 0 185.271 -0.504 10 0 ABAERP NC(=O)C[NH2+][C@@H]1CCCC[C@H]1C[NH3+] 84215313 572510364 /nfs/dbraw/zinc/51/03/64/572510364.db2.gz CWCKLMXEDLUOQG-JGVFFNPUSA-N 2 0 185.271 -0.421 10 0 ABAERP CCO[C@@H](C[NH3+])C[N@@H+]1CC[C@H](O)C1 62739926 572510421 /nfs/dbraw/zinc/51/04/21/572510421.db2.gz LMMFMIDEBIEMRG-IUCAKERBSA-N 2 0 188.271 -0.583 10 0 ABAERP CC[NH2+]CCC[NH2+]C[C@@H](C)O 238279135 572510798 /nfs/dbraw/zinc/51/07/98/572510798.db2.gz FZBGXODKRRZNAM-MRVPVSSYSA-N 2 0 160.261 -0.044 10 0 ABAERP NC(=O)C[NH2+][C@@H]1CCC[C@@H]1C[NH3+] 84217188 572511060 /nfs/dbraw/zinc/51/10/60/572511060.db2.gz KVNGPDFBFMISDI-RNFRBKRXSA-N 2 0 171.244 -0.811 10 0 ABAERP C[N@@H+]1CC[C@@]2(C(N)=O)C[NH2+]CC[C@@H]12 250646393 572511165 /nfs/dbraw/zinc/51/11/65/572511165.db2.gz VMMWSSNLNZHCLS-VXNVDRBHSA-N 2 0 183.255 -0.845 10 0 ABAERP NC(=O)CC[NH2+][C@H]1CCC[C@H]1C[NH3+] 84218947 572515335 /nfs/dbraw/zinc/51/53/35/572515335.db2.gz GDMPCATXCPDBJI-YUMQZZPRSA-N 2 0 185.271 -0.421 10 0 ABAERP NC(=O)C[NH2+][C@H]1CCCC[C@H]1C[NH3+] 84215311 572512033 /nfs/dbraw/zinc/51/20/33/572512033.db2.gz CWCKLMXEDLUOQG-YUMQZZPRSA-N 2 0 185.271 -0.421 10 0 ABAERP CNC(=O)C[NH2+][C@H]1CCCC[C@H]1C[NH3+] 84215914 572512052 /nfs/dbraw/zinc/51/20/52/572512052.db2.gz KGTXVGNFUFXBMO-IUCAKERBSA-N 2 0 199.298 -0.161 10 0 ABAERP C[C@H]([NH2+][C@H]1CCCC[C@@H]1C[NH3+])C(N)=O 84216033 572512309 /nfs/dbraw/zinc/51/23/09/572512309.db2.gz BVILEXJVZRUICE-YIZRAAEISA-N 2 0 199.298 -0.033 10 0 ABAERP NC(=O)C[NH2+][C@@H]1CCCC[C@@H]1C[NH3+] 84215317 572512425 /nfs/dbraw/zinc/51/24/25/572512425.db2.gz CWCKLMXEDLUOQG-HTQZYQBOSA-N 2 0 185.271 -0.421 10 0 ABAERP C[N@@H+]1CC[C@]2(C(N)=O)C[NH2+]CC[C@@H]12 250646392 572512511 /nfs/dbraw/zinc/51/25/11/572512511.db2.gz VMMWSSNLNZHCLS-APPZFPTMSA-N 2 0 183.255 -0.845 10 0 ABAERP CNC(=O)C[NH2+][C@@H]1CCCC[C@H]1C[NH3+] 84215911 572512658 /nfs/dbraw/zinc/51/26/58/572512658.db2.gz KGTXVGNFUFXBMO-DTWKUNHWSA-N 2 0 199.298 -0.161 10 0 ABAERP CC[NH2+]CCC[NH2+]C[C@H](C)O 238279150 572512732 /nfs/dbraw/zinc/51/27/32/572512732.db2.gz FZBGXODKRRZNAM-QMMMGPOBSA-N 2 0 160.261 -0.044 10 0 ABAERP CNC(=O)C[NH2+][C@H]1CCCC[C@@H]1C[NH3+] 84215909 572512771 /nfs/dbraw/zinc/51/27/71/572512771.db2.gz KGTXVGNFUFXBMO-BDAKNGLRSA-N 2 0 199.298 -0.161 10 0 ABAERP C[N@@H+]1CCC[C@@H](CC[C@@H]([NH3+])C(N)=O)C1 250648778 572512787 /nfs/dbraw/zinc/51/27/87/572512787.db2.gz WCXKJWPNIGDKJW-DTWKUNHWSA-N 2 0 199.298 -0.079 10 0 ABAERP NC(=O)C[NH2+][C@H]1CCC[C@H]1C[NH3+] 84217194 572513108 /nfs/dbraw/zinc/51/31/08/572513108.db2.gz KVNGPDFBFMISDI-BQBZGAKWSA-N 2 0 171.244 -0.811 10 0 ABAERP CNC(=O)C[NH2+][C@@H]1CCCC[C@@H]1C[NH3+] 84215906 572513281 /nfs/dbraw/zinc/51/32/81/572513281.db2.gz KGTXVGNFUFXBMO-RKDXNWHRSA-N 2 0 199.298 -0.161 10 0 ABAERP CNC(=O)C[NH2+][C@H]1CCC[C@@H]1C[NH3+] 84218652 572515519 /nfs/dbraw/zinc/51/55/19/572515519.db2.gz PBKAOAGBNCGNEX-SFYZADRCSA-N 2 0 185.271 -0.551 10 0 ABAERP C[N@@H+]1CCC[C@H](CC[C@@H]([NH3+])C(N)=O)C1 250648781 572513540 /nfs/dbraw/zinc/51/35/40/572513540.db2.gz WCXKJWPNIGDKJW-RKDXNWHRSA-N 2 0 199.298 -0.079 10 0 ABAERP NC(=O)C[NH2+][C@H]1CCC[C@@H]1C[NH3+] 84217192 572513734 /nfs/dbraw/zinc/51/37/34/572513734.db2.gz KVNGPDFBFMISDI-RQJHMYQMSA-N 2 0 171.244 -0.811 10 0 ABAERP NC(=O)C[NH2+][C@@H]1CCC[C@H]1C[NH3+] 84217190 572513961 /nfs/dbraw/zinc/51/39/61/572513961.db2.gz KVNGPDFBFMISDI-NKWVEPMBSA-N 2 0 171.244 -0.811 10 0 ABAERP CC(=O)NCC[NH2+][C@H]1CCC[C@H]1C[NH3+] 84218210 572515632 /nfs/dbraw/zinc/51/56/32/572515632.db2.gz DLEYDFHHSPMTNJ-UWVGGRQHSA-N 2 0 199.298 -0.161 10 0 ABAERP C[NH2+][C@@](CN)(COC)C1CC1 87482594 572514006 /nfs/dbraw/zinc/51/40/06/572514006.db2.gz KOHYPESVKIZTOL-QMMMGPOBSA-N 2 0 158.245 -0.040 10 0 ABAERP NC(=O)C[NH2+][C@H]1CCCC[C@@H]1C[NH3+] 84215315 572514017 /nfs/dbraw/zinc/51/40/17/572514017.db2.gz CWCKLMXEDLUOQG-SFYZADRCSA-N 2 0 185.271 -0.421 10 0 ABAERP C[NH2+][C@](CN)(COC)C1CC1 87482597 572514648 /nfs/dbraw/zinc/51/46/48/572514648.db2.gz KOHYPESVKIZTOL-MRVPVSSYSA-N 2 0 158.245 -0.040 10 0 ABAERP CC(=O)NCC[NH2+][C@@H]1CCC[C@H]1C[NH3+] 84218207 572514716 /nfs/dbraw/zinc/51/47/16/572514716.db2.gz DLEYDFHHSPMTNJ-VHSXEESVSA-N 2 0 199.298 -0.161 10 0 ABAERP CCNC(=O)C[NH2+][C@H]1CCC[C@@H]1C[NH3+] 84218977 572514742 /nfs/dbraw/zinc/51/47/42/572514742.db2.gz NSEIDYKNYJAFLC-BDAKNGLRSA-N 2 0 199.298 -0.161 10 0 ABAERP CCNC(=O)C[NH2+][C@@H]1CCC[C@@H]1C[NH3+] 84218973 572514780 /nfs/dbraw/zinc/51/47/80/572514780.db2.gz NSEIDYKNYJAFLC-RKDXNWHRSA-N 2 0 199.298 -0.161 10 0 ABAERP CCNC(=O)C[NH2+][C@@H]1CCC[C@H]1C[NH3+] 84218980 572514787 /nfs/dbraw/zinc/51/47/87/572514787.db2.gz NSEIDYKNYJAFLC-DTWKUNHWSA-N 2 0 199.298 -0.161 10 0 ABAERP NC(=O)CC[NH2+][C@@H]1CCC[C@H]1C[NH3+] 84218939 572514793 /nfs/dbraw/zinc/51/47/93/572514793.db2.gz GDMPCATXCPDBJI-JGVFFNPUSA-N 2 0 185.271 -0.421 10 0 ABAERP CNC(=O)C[NH2+][C@H]1CCC[C@H]1C[NH3+] 84218658 572515056 /nfs/dbraw/zinc/51/50/56/572515056.db2.gz PBKAOAGBNCGNEX-YUMQZZPRSA-N 2 0 185.271 -0.551 10 0 ABAERP CC(=O)NCC[NH2+][C@@H]1CCC[C@@H]1C[NH3+] 84218199 572515160 /nfs/dbraw/zinc/51/51/60/572515160.db2.gz DLEYDFHHSPMTNJ-NXEZZACHSA-N 2 0 199.298 -0.161 10 0 ABAERP [NH3+]CCCC(O)(CO)CCC[NH3+] 117270154 572515184 /nfs/dbraw/zinc/51/51/84/572515184.db2.gz YJXKFLTXFVJGNO-UHFFFAOYSA-N 2 0 176.260 -0.812 10 0 ABAERP [NH3+][C@@H]1CC[C@H](NC(=O)[C@H]2CC[NH2+]C2)C1 250681445 572515501 /nfs/dbraw/zinc/51/55/01/572515501.db2.gz YMZVYKRSBKNPAE-YIZRAAEISA-N 2 0 197.282 -0.408 10 0 ABAERP C[N@@H+]1CC[C@@H](C[NH3+])C[C@H]1C(N)=O 250647432 572515527 /nfs/dbraw/zinc/51/55/27/572515527.db2.gz VTOLYEZRFJUHKO-RQJHMYQMSA-N 2 0 171.244 -0.859 10 0 ABAERP CCNC(=O)C[NH2+][C@H]1CCC[C@H]1C[NH3+] 84218983 572515574 /nfs/dbraw/zinc/51/55/74/572515574.db2.gz NSEIDYKNYJAFLC-IUCAKERBSA-N 2 0 199.298 -0.161 10 0 ABAERP CNC(=O)C[NH2+][C@@H]1CCC[C@H]1C[NH3+] 84218654 572515595 /nfs/dbraw/zinc/51/55/95/572515595.db2.gz PBKAOAGBNCGNEX-JGVFFNPUSA-N 2 0 185.271 -0.551 10 0 ABAERP CNC(=O)C[NH2+][C@@H]1CCC[C@@H]1C[NH3+] 84218646 572515602 /nfs/dbraw/zinc/51/56/02/572515602.db2.gz PBKAOAGBNCGNEX-HTQZYQBOSA-N 2 0 185.271 -0.551 10 0 ABAERP C[N@@H+]1CC[C@H](C[NH3+])C[C@H]1C(N)=O 250647431 572515639 /nfs/dbraw/zinc/51/56/39/572515639.db2.gz VTOLYEZRFJUHKO-BQBZGAKWSA-N 2 0 171.244 -0.859 10 0 ABAERP CN(C)C(=O)C[NH2+][C@H]1CCC[C@@H]1C[NH3+] 84218663 572515679 /nfs/dbraw/zinc/51/56/79/572515679.db2.gz OPEQZAHXNBJHNM-BDAKNGLRSA-N 2 0 199.298 -0.208 10 0 ABAERP CN(C)C(=O)C[NH2+][C@@H]1CCC[C@H]1C[NH3+] 84218666 572515986 /nfs/dbraw/zinc/51/59/86/572515986.db2.gz OPEQZAHXNBJHNM-DTWKUNHWSA-N 2 0 199.298 -0.208 10 0 ABAERP C[C@H]([NH2+][C@H]1CCC[C@@H]1C[NH3+])C(N)=O 84218911 572516029 /nfs/dbraw/zinc/51/60/29/572516029.db2.gz JYMXJCFSYWRUEL-RNJXMRFFSA-N 2 0 185.271 -0.423 10 0 ABAERP CN(C)C(=O)C[NH2+][C@H]1CCC[C@H]1C[NH3+] 84218669 572516061 /nfs/dbraw/zinc/51/60/61/572516061.db2.gz OPEQZAHXNBJHNM-IUCAKERBSA-N 2 0 199.298 -0.208 10 0 ABAERP CN(C)C(=O)C[NH2+][C@@H]1CCC[C@@H]1C[NH3+] 84218660 572516109 /nfs/dbraw/zinc/51/61/09/572516109.db2.gz OPEQZAHXNBJHNM-RKDXNWHRSA-N 2 0 199.298 -0.208 10 0 ABAERP NC(=O)CC[NH2+][C@H]1CCC[C@@H]1C[NH3+] 84218941 572516133 /nfs/dbraw/zinc/51/61/33/572516133.db2.gz GDMPCATXCPDBJI-SFYZADRCSA-N 2 0 185.271 -0.421 10 0 ABAERP NC(=O)CC[NH2+][C@@H]1CCC[C@@H]1C[NH3+] 84218935 572516194 /nfs/dbraw/zinc/51/61/94/572516194.db2.gz GDMPCATXCPDBJI-HTQZYQBOSA-N 2 0 185.271 -0.421 10 0 ABAERP CC(=O)NCC[NH2+][C@H]1CCC[C@@H]1C[NH3+] 84218202 572516224 /nfs/dbraw/zinc/51/62/24/572516224.db2.gz DLEYDFHHSPMTNJ-ZJUUUORDSA-N 2 0 199.298 -0.161 10 0 ABAERP CC[C@H]([NH3+])C(=O)NCCC(N)=[NH2+] 238280542 572516507 /nfs/dbraw/zinc/51/65/07/572516507.db2.gz GANGNCIASBUCPO-YFKPBYRVSA-N 2 0 172.232 -0.834 10 0 ABAERP [NH3+][C@@H]1CC[C@@H](NC(=O)[C@H]2CC[NH2+]C2)C1 250681444 572516826 /nfs/dbraw/zinc/51/68/26/572516826.db2.gz YMZVYKRSBKNPAE-DJLDLDEBSA-N 2 0 197.282 -0.408 10 0 ABAERP CCSCC[NH2+]CCNC(N)=[NH2+] 238282912 572517684 /nfs/dbraw/zinc/51/76/84/572517684.db2.gz BAEDKYZNRRWPSD-UHFFFAOYSA-N 2 0 190.316 -0.188 10 0 ABAERP C[N@@H+]1CCc2c(nc3n2C[C@H]([NH3+])C3)C1 74268833 572518144 /nfs/dbraw/zinc/51/81/44/572518144.db2.gz 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PGPYIJDALPTSGP-NTSWFWBYSA-N 2 0 199.258 -0.581 10 0 ABAERP C[C@@H](O)C[NH2+][C@H](C)CC[NH3+] 66147921 572687561 /nfs/dbraw/zinc/68/75/61/572687561.db2.gz JHVXESVKYHTVFM-RNFRBKRXSA-N 2 0 146.234 -0.306 10 0 ABAERP [NH3+]CCN(C/C=C/Cl)CC[NH3+] 236160353 572687820 /nfs/dbraw/zinc/68/78/20/572687820.db2.gz LHAMHYNQYSJQTL-OWOJBTEDSA-N 2 0 177.679 -0.042 10 0 ABAERP CC[C@@H](O)CN(C)CC[NH3+] 54419335 572688318 /nfs/dbraw/zinc/68/83/18/572688318.db2.gz WJDMGWBUKFXGTM-SSDOTTSWSA-N 2 0 146.234 -0.352 10 0 ABAERP CN(CC[NH3+])C(=O)[C@@H]1CC[N@H+](C)C1 54417392 572688837 /nfs/dbraw/zinc/68/88/37/572688837.db2.gz LDMZZYXKKKXUSH-MRVPVSSYSA-N 2 0 185.271 -0.645 10 0 ABAERP COCC[NH2+][C@@H](C)CC[NH3+] 66147873 572688843 /nfs/dbraw/zinc/68/88/43/572688843.db2.gz GPVNNZWFMTYJGL-ZETCQYMHSA-N 2 0 146.234 -0.040 10 0 ABAERP C[C@H]1C(=O)NCCCN1C[C@H](C)C[NH3+] 253484210 572689659 /nfs/dbraw/zinc/68/96/59/572689659.db2.gz FOCCDTDDGATYNM-BDAKNGLRSA-N 2 0 199.298 -0.208 10 0 ABAERP COCC[NH2+][C@H](C)CC[NH3+] 66147874 572689713 /nfs/dbraw/zinc/68/97/13/572689713.db2.gz GPVNNZWFMTYJGL-SSDOTTSWSA-N 2 0 146.234 -0.040 10 0 ABAERP C[C@H](O)C[NH2+][C@H](C)CC[NH3+] 66147926 572689911 /nfs/dbraw/zinc/68/99/11/572689911.db2.gz JHVXESVKYHTVFM-RQJHMYQMSA-N 2 0 146.234 -0.306 10 0 ABAERP C[C@@H](CC[NH3+])[NH2+]CCO 66147969 572690009 /nfs/dbraw/zinc/69/00/09/572690009.db2.gz DHNXGJICRDQVTK-LURJTMIESA-N 2 0 132.207 -0.694 10 0 ABAERP C[C@H](O)C[NH2+][C@@H](C)CC[NH3+] 66147924 572690164 /nfs/dbraw/zinc/69/01/64/572690164.db2.gz JHVXESVKYHTVFM-BQBZGAKWSA-N 2 0 146.234 -0.306 10 0 ABAERP C[C@H](CC[NH3+])[NH2+]CCO 66147971 572690280 /nfs/dbraw/zinc/69/02/80/572690280.db2.gz DHNXGJICRDQVTK-ZCFIWIBFSA-N 2 0 132.207 -0.694 10 0 ABAERP C[C@H](C[NH3+])CN1CCCNC(=O)[C@H]1C 253484211 572690454 /nfs/dbraw/zinc/69/04/54/572690454.db2.gz FOCCDTDDGATYNM-RKDXNWHRSA-N 2 0 199.298 -0.208 10 0 ABAERP C[C@@H](CC[NH3+])[NH2+]C[C@@H](C)O 66147919 572690653 /nfs/dbraw/zinc/69/06/53/572690653.db2.gz JHVXESVKYHTVFM-NKWVEPMBSA-N 2 0 146.234 -0.306 10 0 ABAERP C[C@@H]1[C@H](C[NH3+])[C@@H](O)C[N@@H+]1C1CC1 253485540 572692223 /nfs/dbraw/zinc/69/22/23/572692223.db2.gz PJSILICPTDHYGZ-YEPSODPASA-N 2 0 170.256 -0.211 10 0 ABAERP C[C@@H]1[C@H](C[NH3+])[C@@H](O)C[N@@H+]1C 253485110 572692639 /nfs/dbraw/zinc/69/26/39/572692639.db2.gz MBAZPSZSROCSMZ-VQVTYTSYSA-N 2 0 144.218 -0.744 10 0 ABAERP C[C@@H]1[C@@H](C[NH3+])[C@@H](O)C[N@@H+]1C 253485109 572692983 /nfs/dbraw/zinc/69/29/83/572692983.db2.gz MBAZPSZSROCSMZ-QYNIQEEDSA-N 2 0 144.218 -0.744 10 0 ABAERP C[C@@H]1[C@@H](C[NH3+])[C@@H](O)C[N@@H+]1C1CC1 253485539 572693578 /nfs/dbraw/zinc/69/35/78/572693578.db2.gz PJSILICPTDHYGZ-VDAHYXPESA-N 2 0 170.256 -0.211 10 0 ABAERP C[C@@H]1[C@@H]2[C@@H]([NH3+])[C@@H]2C[N@@H+]1C 253486776 572695528 /nfs/dbraw/zinc/69/55/28/572695528.db2.gz ZNLREFDLKMZOOL-JWXFUTCRSA-N 2 0 126.203 -0.106 10 0 ABAERP C[C@@H]1[C@H](C[NH3+])[C@@H](O)CC[N@@H+]1C 253485991 572695658 /nfs/dbraw/zinc/69/56/58/572695658.db2.gz SZXONZNVRWVGAG-CSMHCCOUSA-N 2 0 158.245 -0.354 10 0 ABAERP C[C@@H]1[C@H]2[C@@H](C[N@@H+]1C)[C@H]2[NH3+] 253486777 572695967 /nfs/dbraw/zinc/69/59/67/572695967.db2.gz ZNLREFDLKMZOOL-MVIOUDGNSA-N 2 0 126.203 -0.106 10 0 ABAERP C[C@@H]1C[C@H](O)[C@@H](C[NH3+])C[N@@H+]1C 253486661 572696142 /nfs/dbraw/zinc/69/61/42/572696142.db2.gz YRXOKAYFMVNNQT-CSMHCCOUSA-N 2 0 158.245 -0.354 10 0 ABAERP C[C@@H]1C[C@H]([NH3+])[C@@H](N)C[N@@H+]1C 253486056 572696440 /nfs/dbraw/zinc/69/64/40/572696440.db2.gz UFCCAENDUGKAOR-VQVTYTSYSA-N 2 0 143.234 -0.635 10 0 ABAERP C[C@@H]1C[C@@H](O)[C@@H](C[NH3+])C[N@@H+]1C 253486662 572696766 /nfs/dbraw/zinc/69/67/66/572696766.db2.gz YRXOKAYFMVNNQT-GJMOJQLCSA-N 2 0 158.245 -0.354 10 0 ABAERP C[C@@H]1[C@@H](C[NH3+])[C@@H](O)CC[N@@H+]1C 253485992 572696894 /nfs/dbraw/zinc/69/68/94/572696894.db2.gz SZXONZNVRWVGAG-PRJMDXOYSA-N 2 0 158.245 -0.354 10 0 ABAERP [NH3+]CC[S@@](=O)CC[NH+]1CCCC1 236164216 572696895 /nfs/dbraw/zinc/69/68/95/572696895.db2.gz JNUMMCOKPKAJKL-GFCCVEGCSA-N 2 0 190.312 -0.210 10 0 ABAERP C[C@@H]1C[C@H]([NH3+])[C@@H](N)[C@@H](C)[N@@H+]1C 253486788 572697101 /nfs/dbraw/zinc/69/71/01/572697101.db2.gz ZOYUGUQPSKCPDT-NGJRWZKOSA-N 2 0 157.261 -0.247 10 0 ABAERP C[C@H](O)CC[N@H+](C)C[C@H](O)C[NH3+] 308095640 572700270 /nfs/dbraw/zinc/70/02/70/572700270.db2.gz XZTMKEZAYBVEJQ-JGVFFNPUSA-N 2 0 176.260 -0.991 10 0 ABAERP Cn1cncc1C[NH2+]CCC[NH3+] 85168941 572697421 /nfs/dbraw/zinc/69/74/21/572697421.db2.gz YDNPPJCWPFZIHZ-UHFFFAOYSA-N 2 0 168.244 -0.142 10 0 ABAERP C[C@H]1[C@H](N)[C@@H]([NH3+])C[C@@H](C)[N@H+]1C 253486787 572697474 /nfs/dbraw/zinc/69/74/74/572697474.db2.gz ZOYUGUQPSKCPDT-KVPKETBZSA-N 2 0 157.261 -0.247 10 0 ABAERP C[C@@H]1C[C@H]([NH3+])[C@H](N)[C@@H](C)[N@@H+]1C 253486789 572698148 /nfs/dbraw/zinc/69/81/48/572698148.db2.gz ZOYUGUQPSKCPDT-OOJXKGFFSA-N 2 0 157.261 -0.247 10 0 ABAERP C[C@@H]1C[C@@H]([NH3+])[C@@H](N)C[N@@H+]1C 253486055 572698206 /nfs/dbraw/zinc/69/82/06/572698206.db2.gz UFCCAENDUGKAOR-QYNIQEEDSA-N 2 0 143.234 -0.635 10 0 ABAERP C[C@H]1CCN(CCC(N)=O)C[C@@H]1[NH3+] 70534345 572698715 /nfs/dbraw/zinc/69/87/15/572698715.db2.gz ZABFZSHNAGBUBV-YUMQZZPRSA-N 2 0 185.271 -0.469 10 0 ABAERP C[C@H](O)CC[N@H+](C)C[C@@H](O)C[NH3+] 308095642 572699442 /nfs/dbraw/zinc/69/94/42/572699442.db2.gz XZTMKEZAYBVEJQ-YUMQZZPRSA-N 2 0 176.260 -0.991 10 0 ABAERP [NH3+]CCCCC(=O)NC1CC[NH2+]CC1 380179838 572699776 /nfs/dbraw/zinc/69/97/76/572699776.db2.gz FYPWVSBOOBHDEW-UHFFFAOYSA-N 2 0 199.298 -0.016 10 0 ABAERP C[C@@H](O)CC[N@H+](C)C[C@@H](O)C[NH3+] 308095641 572701290 /nfs/dbraw/zinc/70/12/90/572701290.db2.gz XZTMKEZAYBVEJQ-SFYZADRCSA-N 2 0 176.260 -0.991 10 0 ABAERP C[C@@H]1CCN(CCC(N)=O)C[C@@H]1[NH3+] 70534344 572701344 /nfs/dbraw/zinc/70/13/44/572701344.db2.gz ZABFZSHNAGBUBV-SFYZADRCSA-N 2 0 185.271 -0.469 10 0 ABAERP CSCCC[NH2+]CCNC(N)=[NH2+] 238419770 572701449 /nfs/dbraw/zinc/70/14/49/572701449.db2.gz ZSAQIYMFPHPKFL-UHFFFAOYSA-N 2 0 190.316 -0.188 10 0 ABAERP CSCC[NH2+]CCCNC(N)=[NH2+] 238420845 572701868 /nfs/dbraw/zinc/70/18/68/572701868.db2.gz QVDFJNLTDYARAZ-UHFFFAOYSA-N 2 0 190.316 -0.188 10 0 ABAERP [NH3+]CC[S@](=O)CC[NH+]1CCCC1 236166102 572702074 /nfs/dbraw/zinc/70/20/74/572702074.db2.gz JNUMMCOKPKAJKL-LBPRGKRZSA-N 2 0 190.312 -0.210 10 0 ABAERP CC[C@@H](C)[N@H+]1CC(=O)N[C@H](CC[NH3+])C1 253620178 572703262 /nfs/dbraw/zinc/70/32/62/572703262.db2.gz PCEJABOPGZPFSP-RKDXNWHRSA-N 2 0 199.298 -0.066 10 0 ABAERP O=C1[C@H]2C[C@@H](CN1[C@@H]1CCC[NH2+]C1)[NH2+]2 253618633 572703670 /nfs/dbraw/zinc/70/36/70/572703670.db2.gz KYYRMRPXTRYJSA-DJLDLDEBSA-N 2 0 195.266 -0.689 10 0 ABAERP CC[C@H](C)[N@H+]1CC(=O)N[C@H](CC[NH3+])C1 253620177 572704913 /nfs/dbraw/zinc/70/49/13/572704913.db2.gz PCEJABOPGZPFSP-DTWKUNHWSA-N 2 0 199.298 -0.066 10 0 ABAERP [NH3+]CCN1CCC[N@H+](CCF)CC1 87774447 572704962 /nfs/dbraw/zinc/70/49/62/572704962.db2.gz GQGRRYGMHZQWNY-UHFFFAOYSA-N 2 0 189.278 -0.078 10 0 ABAERP C[C@H](CO)[N@@H+]1CCO[C@@H](CC[NH3+])C1 238433180 572705871 /nfs/dbraw/zinc/70/58/71/572705871.db2.gz JHAJROVPVDHUPI-BDAKNGLRSA-N 2 0 188.271 -0.583 10 0 ABAERP O=C1[C@H]2C[C@@H](CN1[C@H]1CCC[NH2+]C1)[NH2+]2 253618634 572706110 /nfs/dbraw/zinc/70/61/10/572706110.db2.gz KYYRMRPXTRYJSA-XHNCKOQMSA-N 2 0 195.266 -0.689 10 0 ABAERP C[C@H](C[NH3+])C[NH2+]CCOCCO 308097653 572711500 /nfs/dbraw/zinc/71/15/00/572711500.db2.gz DXXSHSMXYNNKOI-MRVPVSSYSA-N 2 0 176.260 -0.820 10 0 ABAERP C[C@H]([NH2+][C@H](C)CCC[NH3+])C(N)=O 308100172 572707633 /nfs/dbraw/zinc/70/76/33/572707633.db2.gz FZSRSIKMEMTMDI-RQJHMYQMSA-N 2 0 173.260 -0.423 10 0 ABAERP C[C@H](CO)C[NH2+][C@H](C)[C@@H](C)[NH3+] 307878905 572707664 /nfs/dbraw/zinc/70/76/64/572707664.db2.gz PJWMCHYZTAAGPH-XLPZGREQSA-N 2 0 160.261 -0.060 10 0 ABAERP C[C@H](CCC[NH3+])[NH2+][C@H](C)C(N)=O 308100155 572708001 /nfs/dbraw/zinc/70/80/01/572708001.db2.gz FZSRSIKMEMTMDI-RNFRBKRXSA-N 2 0 173.260 -0.423 10 0 ABAERP C[C@H](CO)C[NH2+][C@H](C)[C@H](C)[NH3+] 307878899 572708062 /nfs/dbraw/zinc/70/80/62/572708062.db2.gz PJWMCHYZTAAGPH-BIIVOSGPSA-N 2 0 160.261 -0.060 10 0 ABAERP C[C@H](CO)C[NH2+][C@@H](C)[C@@H](C)[NH3+] 307878903 572709648 /nfs/dbraw/zinc/70/96/48/572709648.db2.gz PJWMCHYZTAAGPH-RNJXMRFFSA-N 2 0 160.261 -0.060 10 0 ABAERP C[C@@H]([NH3+])COC(=O)CC[NH+](C)C 238424481 572710275 /nfs/dbraw/zinc/71/02/75/572710275.db2.gz KUQZGZAXJNCJIK-SSDOTTSWSA-N 2 0 174.244 -0.172 10 0 ABAERP C[C@H](CO)C[NH2+][C@@H](C)[C@H](C)[NH3+] 307878901 572710335 /nfs/dbraw/zinc/71/03/35/572710335.db2.gz PJWMCHYZTAAGPH-FXQIFTODSA-N 2 0 160.261 -0.060 10 0 ABAERP C[C@@](O)(CO)C[NH2+]C1CC[NH2+]CC1 85251028 572710659 /nfs/dbraw/zinc/71/06/59/572710659.db2.gz XGJGYORVCKMKLM-VIFPVBQESA-N 2 0 188.271 -0.929 10 0 ABAERP C[C@](O)(CO)C[NH2+]C1CC[NH2+]CC1 85251026 572710906 /nfs/dbraw/zinc/71/09/06/572710906.db2.gz XGJGYORVCKMKLM-SECBINFHSA-N 2 0 188.271 -0.929 10 0 ABAERP C[N@H+](CCCC[NH3+])C(CO)CO 308097556 572711191 /nfs/dbraw/zinc/71/11/91/572711191.db2.gz DQXBDXKTUMLYLV-UHFFFAOYSA-N 2 0 176.260 -0.990 10 0 ABAERP NC(=O)C[C@]([NH3+])(/C=C/C[NH3+])CF 307876139 572713239 /nfs/dbraw/zinc/71/32/39/572713239.db2.gz GZGCNDTVSIGDQN-QOHHWTFISA-N 2 0 175.207 -0.956 10 0 ABAERP C[C@@H](C[NH3+])C[NH2+]CCOCCO 308097654 572713332 /nfs/dbraw/zinc/71/33/32/572713332.db2.gz DXXSHSMXYNNKOI-QMMMGPOBSA-N 2 0 176.260 -0.820 10 0 ABAERP C[C@H]([NH3+])[C@H](C)NCC[NH+](C)C 307881732 572714598 /nfs/dbraw/zinc/71/45/98/572714598.db2.gz QYCUJGPFYZAPMT-YUMQZZPRSA-N 2 0 159.277 -0.127 10 0 ABAERP C[C@H]([NH3+])[C@@H](C)NCC[NH+](C)C 307881729 572714759 /nfs/dbraw/zinc/71/47/59/572714759.db2.gz QYCUJGPFYZAPMT-JGVFFNPUSA-N 2 0 159.277 -0.127 10 0 ABAERP CCN(CC[NH+](C)C)C1C[NH2+]C1 85259391 572715607 /nfs/dbraw/zinc/71/56/07/572715607.db2.gz UUTFNYOKBBQHHX-UHFFFAOYSA-N 2 0 171.288 -0.158 10 0 ABAERP C[C@@H]([NH3+])[C@@H](C)NCC[NH+](C)C 307881728 572716037 /nfs/dbraw/zinc/71/60/37/572716037.db2.gz QYCUJGPFYZAPMT-HTQZYQBOSA-N 2 0 159.277 -0.127 10 0 ABAERP C[NH+](C)CCOCCOCC[NH3+] 74495593 572716117 /nfs/dbraw/zinc/71/61/17/572716117.db2.gz QOMMRYQLPDTSQL-UHFFFAOYSA-N 2 0 176.260 -0.460 10 0 ABAERP NC(=O)[C@H]1CC[N@H+](CCC[NH3+])C1 236178329 572716502 /nfs/dbraw/zinc/71/65/02/572716502.db2.gz GYWWYFIMZZCNHP-ZETCQYMHSA-N 2 0 171.244 -0.858 10 0 ABAERP COC[C@H](C[NH3+])N[C@H](C)CCO 308098692 572716858 /nfs/dbraw/zinc/71/68/58/572716858.db2.gz FLMDQLQMYXCJPC-SFYZADRCSA-N 2 0 176.260 -0.679 10 0 ABAERP C[C@H](NCC[NH+](C)C)[C@@H](C)[NH3+] 307881731 572716986 /nfs/dbraw/zinc/71/69/86/572716986.db2.gz QYCUJGPFYZAPMT-SFYZADRCSA-N 2 0 159.277 -0.127 10 0 ABAERP COC[C@H](C[NH3+])N[C@@H](C)CCO 308098694 572717878 /nfs/dbraw/zinc/71/78/78/572717878.db2.gz FLMDQLQMYXCJPC-YUMQZZPRSA-N 2 0 176.260 -0.679 10 0 ABAERP [NH3+]CCCSC[C@@H](O)CC[NH3+] 307881847 572718202 /nfs/dbraw/zinc/71/82/02/572718202.db2.gz RHJSWMXVBSTJPC-ZETCQYMHSA-N 2 0 178.301 -0.222 10 0 ABAERP COC[C@@H](C[NH3+])N[C@H](C)CCO 308098689 572718219 /nfs/dbraw/zinc/71/82/19/572718219.db2.gz FLMDQLQMYXCJPC-HTQZYQBOSA-N 2 0 176.260 -0.679 10 0 ABAERP C[C@H](O)C[N@@H+]1CCO[C@@H](CC[NH3+])C1 238440047 572718298 /nfs/dbraw/zinc/71/82/98/572718298.db2.gz RWWAJTLVYVAQJP-IUCAKERBSA-N 2 0 188.271 -0.583 10 0 ABAERP [NH3+]CCCn1cc(C[NH2+]C2CC2)nn1 85273432 572718920 /nfs/dbraw/zinc/71/89/20/572718920.db2.gz OUFAJFHKONHEAA-UHFFFAOYSA-N 2 0 195.270 -0.121 10 0 ABAERP NC(=O)[C@H]1CC[N@H+](CCCCC[NH3+])C1 236178584 572719028 /nfs/dbraw/zinc/71/90/28/572719028.db2.gz NIVRTDDJLYHWCK-VIFPVBQESA-N 2 0 199.298 -0.077 10 0 ABAERP NC(=O)[C@@H]1CC[N@H+](CCCCC[NH3+])C1 236178476 572719343 /nfs/dbraw/zinc/71/93/43/572719343.db2.gz NIVRTDDJLYHWCK-SECBINFHSA-N 2 0 199.298 -0.077 10 0 ABAERP C[C@H](O)C[NH2+]CCCNCCC[NH3+] 238442801 572719738 /nfs/dbraw/zinc/71/97/38/572719738.db2.gz BZBDPBHYQHYBCR-VIFPVBQESA-N 2 0 189.303 -0.715 10 0 ABAERP C1C[NH2+]CCN(C[C@H]2C[NH2+]CCO2)C1 70649582 572720316 /nfs/dbraw/zinc/72/03/16/572720316.db2.gz AYGYHXPOFRVGTQ-SNVBAGLBSA-N 2 0 199.298 -0.730 10 0 ABAERP [NH3+]CCCSC[C@H](O)CC[NH3+] 307881846 572720468 /nfs/dbraw/zinc/72/04/68/572720468.db2.gz RHJSWMXVBSTJPC-SSDOTTSWSA-N 2 0 178.301 -0.222 10 0 ABAERP C[NH+]1CCC(NC(N)=O)(C(N)=[NH2+])CC1 70660206 572720970 /nfs/dbraw/zinc/72/09/70/572720970.db2.gz NOFQJUKHUYLJGT-UHFFFAOYSA-N 2 0 199.258 -0.945 10 0 ABAERP [NH3+]CCSC[C@@H]1C[NH2+]CCO1 70649849 572721363 /nfs/dbraw/zinc/72/13/63/572721363.db2.gz HFZVJWVYHMKAHS-ZETCQYMHSA-N 2 0 176.285 -0.333 10 0 ABAERP [NH3+]CCCCC[N@@H+]1C[C@H](O)[C@H](O)C1 236179071 572721414 /nfs/dbraw/zinc/72/14/14/572721414.db2.gz PLLZGLKXVAEVPH-DTORHVGOSA-N 2 0 188.271 -0.847 10 0 ABAERP CC(C)(C)[C@H](O)C[NH2+]CCN 307880877 572721491 /nfs/dbraw/zinc/72/14/91/572721491.db2.gz RHWGDWRXXMKIMO-SSDOTTSWSA-N 2 0 160.261 -0.058 10 0 ABAERP [NH3+]CCSC[C@H]1C[NH2+]CCO1 70649850 572722813 /nfs/dbraw/zinc/72/28/13/572722813.db2.gz HFZVJWVYHMKAHS-SSDOTTSWSA-N 2 0 176.285 -0.333 10 0 ABAERP C[N@@H+]1CCCO[C@@H]([C@@H](O)C[NH3+])C1 250385597 572723156 /nfs/dbraw/zinc/72/31/56/572723156.db2.gz NOEJFAURMNELBD-JGVFFNPUSA-N 2 0 174.244 -0.973 10 0 ABAERP [NH3+]CCCCC[NH+]1C[C@H](O)[C@@H](O)C1 236178973 572723170 /nfs/dbraw/zinc/72/31/70/572723170.db2.gz PLLZGLKXVAEVPH-IUCAKERBSA-N 2 0 188.271 -0.847 10 0 ABAERP C[C@H]([NH3+])CCS[C@H]1C[NH2+]C[C@@H]1O 85316707 572724344 /nfs/dbraw/zinc/72/43/44/572724344.db2.gz JBHKHRMGTDOFJM-FXQIFTODSA-N 2 0 190.312 -0.210 10 0 ABAERP C[N@@H+]1CCCO[C@H]([C@@H](O)C[NH3+])C1 250385601 572724976 /nfs/dbraw/zinc/72/49/76/572724976.db2.gz NOEJFAURMNELBD-YUMQZZPRSA-N 2 0 174.244 -0.973 10 0 ABAERP C[C@H]([NH3+])CCS[C@@H]1C[NH2+]C[C@@H]1O 85316705 572725670 /nfs/dbraw/zinc/72/56/70/572725670.db2.gz JBHKHRMGTDOFJM-BIIVOSGPSA-N 2 0 190.312 -0.210 10 0 ABAERP C[C@H](C[NH3+])CS[C@H]1C[NH2+]C[C@@H]1O 85319739 572727229 /nfs/dbraw/zinc/72/72/29/572727229.db2.gz WINVKOOVIBIVTJ-CSMHCCOUSA-N 2 0 190.312 -0.353 10 0 ABAERP C[C@H](C[NH3+])CS[C@@H]1C[NH2+]C[C@@H]1O 85319737 572728187 /nfs/dbraw/zinc/72/81/87/572728187.db2.gz WINVKOOVIBIVTJ-GJMOJQLCSA-N 2 0 190.312 -0.353 10 0 ABAERP CC[C@H]([NH3+])CS[C@@H]1C[NH2+]C[C@@H]1O 85346880 572728919 /nfs/dbraw/zinc/72/89/19/572728919.db2.gz VUQZDIZTDOFFGE-BIIVOSGPSA-N 2 0 190.312 -0.210 10 0 ABAERP C[N@@H+]1CCN2CC[C@@H](C[NH3+])[C@H]2C1 250395186 572729986 /nfs/dbraw/zinc/72/99/86/572729986.db2.gz QSWPQGYMFUGNIY-DTWKUNHWSA-N 2 0 169.272 -0.419 10 0 ABAERP C[N@@H+]1CCN2CC[C@@H](C[NH3+])[C@@H]2C1 250395189 572732329 /nfs/dbraw/zinc/73/23/29/572732329.db2.gz QSWPQGYMFUGNIY-IUCAKERBSA-N 2 0 169.272 -0.419 10 0 ABAERP CC[C@H]([NH3+])CS[C@H]1C[NH2+]C[C@@H]1O 85346884 572730160 /nfs/dbraw/zinc/73/01/60/572730160.db2.gz VUQZDIZTDOFFGE-FXQIFTODSA-N 2 0 190.312 -0.210 10 0 ABAERP C[C@H](OCC[NH+](C)C)C(N)=[NH2+] 307887774 572730241 /nfs/dbraw/zinc/73/02/41/572730241.db2.gz YUVKMUMVBQWXOR-LURJTMIESA-N 2 0 159.233 -0.111 10 0 ABAERP C[N@@H+]1CCN2CC[C@H]([NH3+])C[C@H]2C1 250395105 572730791 /nfs/dbraw/zinc/73/07/91/572730791.db2.gz QRCDTYSLRJLTKN-IUCAKERBSA-N 2 0 169.272 -0.277 10 0 ABAERP C[C@@H](OCC[NH+](C)C)C(N)=[NH2+] 307887775 572731435 /nfs/dbraw/zinc/73/14/35/572731435.db2.gz YUVKMUMVBQWXOR-ZCFIWIBFSA-N 2 0 159.233 -0.111 10 0 ABAERP CN(C1=[NH+]CCN1)C(C)(C)C[NH3+] 714243208 572732328 /nfs/dbraw/zinc/73/23/28/572732328.db2.gz AHPQGSZNNYPZDY-UHFFFAOYSA-N 2 0 170.260 -0.385 10 0 ABAERP COC[C@H](C[NH3+])NCC[NH+](C)C 308110272 572732675 /nfs/dbraw/zinc/73/26/75/572732675.db2.gz JVDUISBQSKRJEC-QMMMGPOBSA-N 2 0 175.276 -0.889 10 0 ABAERP C[N@@H+]1CCN2CC[C@H](C[NH3+])[C@H]2C1 250395193 572732733 /nfs/dbraw/zinc/73/27/33/572732733.db2.gz QSWPQGYMFUGNIY-RKDXNWHRSA-N 2 0 169.272 -0.419 10 0 ABAERP C[C@@H](C[NH3+])C[NH2+]CC1(CO)CC1 308109687 572732831 /nfs/dbraw/zinc/73/28/31/572732831.db2.gz JNXVOKISXDVEGT-QMMMGPOBSA-N 2 0 172.272 -0.057 10 0 ABAERP C[N@@H+]1CCN2CC[C@@H]([NH3+])C[C@@H]2C1 250395110 572732944 /nfs/dbraw/zinc/73/29/44/572732944.db2.gz QRCDTYSLRJLTKN-RKDXNWHRSA-N 2 0 169.272 -0.277 10 0 ABAERP C/C=C\CN(CC[NH3+])CC[NH3+] 307888800 572732951 /nfs/dbraw/zinc/73/29/51/572732951.db2.gz AWCOJJAVCBXBTE-IHWYPQMZSA-N 2 0 157.261 -0.218 10 0 ABAERP NC(=O)CCNC[C@@H]1CCCC[NH2+]1 236189053 572733022 /nfs/dbraw/zinc/73/30/22/572733022.db2.gz FMTXSLXDJLQPKA-QMMMGPOBSA-N 2 0 185.271 -0.407 10 0 ABAERP C[N@@H+]1CCN2C[C@H](C[NH3+])C[C@H]2C1 250397583 572733534 /nfs/dbraw/zinc/73/35/34/572733534.db2.gz RMWLMZKRQHKLFX-IUCAKERBSA-N 2 0 169.272 -0.419 10 0 ABAERP CC[N@@H+]1C[C@@H](C[NH3+])N(C)C[C@H]1C 250403111 572734411 /nfs/dbraw/zinc/73/44/11/572734411.db2.gz ZIVJYBLGGDAZAK-RKDXNWHRSA-N 2 0 171.288 -0.031 10 0 ABAERP [NH3+]C[C@@H](O)CCC[NH+]1CCC1 307888500 572734465 /nfs/dbraw/zinc/73/44/65/572734465.db2.gz XCHIOYIDVKHEKJ-QMMMGPOBSA-N 2 0 158.245 -0.208 10 0 ABAERP CCN1CC[N@H+](C)C[C@H]1CC[NH3+] 250401570 572734525 /nfs/dbraw/zinc/73/45/25/572734525.db2.gz ZDESAJHPYQZALV-SECBINFHSA-N 2 0 171.288 -0.029 10 0 ABAERP CC[N@@H+]1C[C@H](C[NH3+])N(C)C[C@H]1C 250403108 572734632 /nfs/dbraw/zinc/73/46/32/572734632.db2.gz ZIVJYBLGGDAZAK-BDAKNGLRSA-N 2 0 171.288 -0.031 10 0 ABAERP [NH3+][C@H]1COC[C@@H]1C[NH2+]CC1CC1 85375492 572734900 /nfs/dbraw/zinc/73/49/00/572734900.db2.gz AHBGLJPHSWAVFC-IUCAKERBSA-N 2 0 170.256 -0.040 10 0 ABAERP [NH3+]C[C@H](O)CCC[NH+]1CCC1 307888499 572735000 /nfs/dbraw/zinc/73/50/00/572735000.db2.gz XCHIOYIDVKHEKJ-MRVPVSSYSA-N 2 0 158.245 -0.208 10 0 ABAERP COC(C[N@@H+]1CC[C@@H](C[NH3+])C1)OC 85351424 572735811 /nfs/dbraw/zinc/73/58/11/572735811.db2.gz PVSNQMBYSNOTMC-QMMMGPOBSA-N 2 0 188.271 -0.114 10 0 ABAERP C[N@@H+]1CCN2C[C@@H](C[NH3+])C[C@@H]2C1 250397586 572735297 /nfs/dbraw/zinc/73/52/97/572735297.db2.gz RMWLMZKRQHKLFX-RKDXNWHRSA-N 2 0 169.272 -0.419 10 0 ABAERP [NH3+][C@@H]1COC[C@H]1C[NH2+]CC1CC1 85375494 572735301 /nfs/dbraw/zinc/73/53/01/572735301.db2.gz AHBGLJPHSWAVFC-RKDXNWHRSA-N 2 0 170.256 -0.040 10 0 ABAERP [NH3+][C@@H]1COC[C@@H]1C[NH2+]CC1CC1 85375497 572735327 /nfs/dbraw/zinc/73/53/27/572735327.db2.gz AHBGLJPHSWAVFC-DTWKUNHWSA-N 2 0 170.256 -0.040 10 0 ABAERP COC(C[N@@H+]1CC[C@H](C[NH3+])C1)OC 85351423 572735409 /nfs/dbraw/zinc/73/54/09/572735409.db2.gz PVSNQMBYSNOTMC-MRVPVSSYSA-N 2 0 188.271 -0.114 10 0 ABAERP [NH3+][C@H]1COC[C@H]1C[NH2+]CC1CC1 85375490 572735470 /nfs/dbraw/zinc/73/54/70/572735470.db2.gz AHBGLJPHSWAVFC-BDAKNGLRSA-N 2 0 170.256 -0.040 10 0 ABAERP NC(=O)CCNC[C@H]1CCCC[NH2+]1 236190350 572735637 /nfs/dbraw/zinc/73/56/37/572735637.db2.gz FMTXSLXDJLQPKA-MRVPVSSYSA-N 2 0 185.271 -0.407 10 0 ABAERP C[NH2+][C@H]1COC[C@@H]1C[NH2+]C1CC1 85382726 572737631 /nfs/dbraw/zinc/73/76/31/572737631.db2.gz VRPKNIKCVSHDJC-CBAPKCEASA-N 2 0 170.256 -0.027 10 0 ABAERP C[N@@H+]1CCN2C[C@@H](C[NH3+])C[C@H]2C1 250397578 572736051 /nfs/dbraw/zinc/73/60/51/572736051.db2.gz RMWLMZKRQHKLFX-BDAKNGLRSA-N 2 0 169.272 -0.419 10 0 ABAERP C1CC1C[NH+]1CCN(C2C[NH2+]C2)CC1 54931487 572736182 /nfs/dbraw/zinc/73/61/82/572736182.db2.gz IIOGNNHFBNVHKG-UHFFFAOYSA-N 2 0 195.310 -0.014 10 0 ABAERP NC(=O)[C@@H]1CC[N@H+](CCCC[NH3+])C1 236194587 572736846 /nfs/dbraw/zinc/73/68/46/572736846.db2.gz NRPJHXFPRORBQN-MRVPVSSYSA-N 2 0 185.271 -0.468 10 0 ABAERP C[C@@H]1[C@H](C[NH3+])CCCCN1C(=O)C[NH3+] 714539814 572737088 /nfs/dbraw/zinc/73/70/88/572737088.db2.gz NAQUGYQTEIRFRP-BDAKNGLRSA-N 2 0 199.298 -0.079 10 0 ABAERP COCC[NH2+]C[C@]1(C)COC[C@@H]1[NH3+] 85396533 572737218 /nfs/dbraw/zinc/73/72/18/572737218.db2.gz DNKWVJLQITUQGI-DTWKUNHWSA-N 2 0 188.271 -0.414 10 0 ABAERP C[C@H]1[C@H](C[NH3+])CCCCN1C(=O)C[NH3+] 714540180 572737563 /nfs/dbraw/zinc/73/75/63/572737563.db2.gz NAQUGYQTEIRFRP-IUCAKERBSA-N 2 0 199.298 -0.079 10 0 ABAERP C[C@H]1[C@@H](C[NH3+])CCCCN1C(=O)C[NH3+] 714539818 572737618 /nfs/dbraw/zinc/73/76/18/572737618.db2.gz NAQUGYQTEIRFRP-DTWKUNHWSA-N 2 0 199.298 -0.079 10 0 ABAERP C[NH2+][C@@H]1COC[C@H]1C[NH2+]CCOC 85383278 572738005 /nfs/dbraw/zinc/73/80/05/572738005.db2.gz BBZJITWEMKHLIK-RKDXNWHRSA-N 2 0 188.271 -0.543 10 0 ABAERP C[NH+](C)CCOc1cc[nH+]c(NN)n1 87885264 572738189 /nfs/dbraw/zinc/73/81/89/572738189.db2.gz SHTGKHSLBUIIHQ-UHFFFAOYSA-N 2 0 197.242 -0.297 10 0 ABAERP COCC[NH2+]C[C@]1(C)COC[C@H]1[NH3+] 85396537 572738206 /nfs/dbraw/zinc/73/82/06/572738206.db2.gz DNKWVJLQITUQGI-RKDXNWHRSA-N 2 0 188.271 -0.414 10 0 ABAERP C[NH2+][C@H]1COC[C@@H]1C[NH2+]CCOC 85383274 572738242 /nfs/dbraw/zinc/73/82/42/572738242.db2.gz BBZJITWEMKHLIK-IUCAKERBSA-N 2 0 188.271 -0.543 10 0 ABAERP NC(=O)[C@H]1CC[N@H+](CCCC[NH3+])C1 236194702 572738320 /nfs/dbraw/zinc/73/83/20/572738320.db2.gz NRPJHXFPRORBQN-QMMMGPOBSA-N 2 0 185.271 -0.468 10 0 ABAERP COCC[NH2+]C[C@@]1(C)COC[C@H]1[NH3+] 85396535 572739152 /nfs/dbraw/zinc/73/91/52/572739152.db2.gz DNKWVJLQITUQGI-BDAKNGLRSA-N 2 0 188.271 -0.414 10 0 ABAERP C[NH2+][C@@H]1COC[C@@H]1C[NH2+]C1CC1 85382724 572739179 /nfs/dbraw/zinc/73/91/79/572739179.db2.gz VRPKNIKCVSHDJC-IONNQARKSA-N 2 0 170.256 -0.027 10 0 ABAERP C[NH+](C)CCOc1cc(NN)[nH+]cn1 87885262 572739607 /nfs/dbraw/zinc/73/96/07/572739607.db2.gz AKEFGTWXNNBRGK-UHFFFAOYSA-N 2 0 197.242 -0.297 10 0 ABAERP C[NH2+][C@@H]1COC[C@H]1C[NH2+]C1CC1 85382729 572739967 /nfs/dbraw/zinc/73/99/67/572739967.db2.gz VRPKNIKCVSHDJC-VXNVDRBHSA-N 2 0 170.256 -0.027 10 0 ABAERP C[NH2+][C@H]1COC[C@H]1C[NH2+]CCOC 85383279 572740513 /nfs/dbraw/zinc/74/05/13/572740513.db2.gz BBZJITWEMKHLIK-BDAKNGLRSA-N 2 0 188.271 -0.543 10 0 ABAERP C[NH2+][C@@H]1COC[C@@H]1C[NH2+]CCOC 85383272 572740596 /nfs/dbraw/zinc/74/05/96/572740596.db2.gz BBZJITWEMKHLIK-DTWKUNHWSA-N 2 0 188.271 -0.543 10 0 ABAERP C[NH2+][C@H]1COC[C@H]1C[NH2+]C1CC1 85382731 572741031 /nfs/dbraw/zinc/74/10/31/572741031.db2.gz VRPKNIKCVSHDJC-APPZFPTMSA-N 2 0 170.256 -0.027 10 0 ABAERP CN(C[C@H]1CC[N@H+](C)C1)C1C[NH2+]C1 70822169 572745089 /nfs/dbraw/zinc/74/50/89/572745089.db2.gz FKJNZXKXHGANNW-VIFPVBQESA-N 2 0 183.299 -0.158 10 0 ABAERP CNC(=O)CC[N@@H+]1CC[C@@H](C[NH2+]C)C1 70800108 572746001 /nfs/dbraw/zinc/74/60/01/572746001.db2.gz SLKJBSKKXXGRLJ-VIFPVBQESA-N 2 0 199.298 -0.336 10 0 ABAERP CN(C[C@@H]1CC[N@H+](C)C1)C1C[NH2+]C1 70822170 572746228 /nfs/dbraw/zinc/74/62/28/572746228.db2.gz FKJNZXKXHGANNW-SECBINFHSA-N 2 0 183.299 -0.158 10 0 ABAERP [NH3+]CCCNC[C@H]1CCC[NH2+]1 236203999 572747167 /nfs/dbraw/zinc/74/71/67/572747167.db2.gz SZOHNVIPOKOYNL-MRVPVSSYSA-N 2 0 157.261 -0.323 10 0 ABAERP C[N@H+](CCO)C[C@@H](O)CC(C)(C)[NH3+] 117691958 572750729 /nfs/dbraw/zinc/75/07/29/572750729.db2.gz SJLXPCFXDQCGMK-QMMMGPOBSA-N 2 0 190.287 -0.601 10 0 ABAERP COC[C@H](O)C[NH2+][C@@H](C)[C@H](C)[NH3+] 308110896 572748451 /nfs/dbraw/zinc/74/84/51/572748451.db2.gz KAZACGFUHFCWHM-BIIVOSGPSA-N 2 0 176.260 -0.681 10 0 ABAERP [NH3+]CC1CN(CC[NH+]2CCCC2)C1 236204222 572749487 /nfs/dbraw/zinc/74/94/87/572749487.db2.gz KNLLVWCIZJQNIV-UHFFFAOYSA-N 2 0 183.299 -0.027 10 0 ABAERP [NH3+]CCC[NH2+]C[C@@H](O)C(F)F 236201999 572751577 /nfs/dbraw/zinc/75/15/77/572751577.db2.gz NBMNYNDIZAQSHF-RXMQYKEDSA-N 2 0 168.187 -0.449 10 0 ABAERP [NH3+]CCCNC[C@@H]1CCC[NH2+]1 236202617 572751957 /nfs/dbraw/zinc/75/19/57/572751957.db2.gz SZOHNVIPOKOYNL-QMMMGPOBSA-N 2 0 157.261 -0.323 10 0 ABAERP C[C@H](C[NH3+])C[NH2+]C1(CO)CC1 307909940 572754408 /nfs/dbraw/zinc/75/44/08/572754408.db2.gz 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71495344 572831273 /nfs/dbraw/zinc/83/12/73/572831273.db2.gz OACNZUPUFFBQOU-SSDOTTSWSA-N 2 0 146.234 -0.304 10 0 ABAERP C[NH2+]C1CCC([N@H+](C)CC(N)=O)CC1 85872929 572831546 /nfs/dbraw/zinc/83/15/46/572831546.db2.gz KNRDYPWZKLMRPF-UHFFFAOYSA-N 2 0 199.298 -0.066 10 0 ABAERP Cc1nc(C[C@@H]([NH3+])CN(C)C)n(C)n1 689576396 572832166 /nfs/dbraw/zinc/83/21/66/572832166.db2.gz OGVNYOHNZWTACH-MRVPVSSYSA-N 2 0 197.286 -0.445 10 0 ABAERP COC[C@H](CC[NH3+])N1CCOCC1 308142206 572832326 /nfs/dbraw/zinc/83/23/26/572832326.db2.gz UXMHRJNBNLXFFG-VIFPVBQESA-N 2 0 188.271 -0.318 10 0 ABAERP [NH3+][C@@H](CO)CCCC[C@@H]([NH3+])CO 238580612 572832626 /nfs/dbraw/zinc/83/26/26/572832626.db2.gz WFVXKJJZYXALRU-HTQZYQBOSA-N 2 0 176.260 -0.814 10 0 ABAERP C[C@H]1CN(CC[NH+](C)C)CC[NH2+]1 71496661 572832645 /nfs/dbraw/zinc/83/26/45/572832645.db2.gz AEDWJACQXVOMDP-VIFPVBQESA-N 2 0 171.288 -0.158 10 0 ABAERP C[C@@H]1CN(CC[NH+](C)C)CC[NH2+]1 71496658 572832752 /nfs/dbraw/zinc/83/27/52/572832752.db2.gz AEDWJACQXVOMDP-SECBINFHSA-N 2 0 171.288 -0.158 10 0 ABAERP [NH3+]CC[C@@H](O)C[NH2+]C1CC1 71495338 572833075 /nfs/dbraw/zinc/83/30/75/572833075.db2.gz UIGWVMBLCNPFQN-SSDOTTSWSA-N 2 0 144.218 -0.552 10 0 ABAERP CC(C)C[NH2+]C[C@@H](O)CC[NH3+] 71495643 572833810 /nfs/dbraw/zinc/83/38/10/572833810.db2.gz XWSQVONKQWQCPJ-QMMMGPOBSA-N 2 0 160.261 -0.058 10 0 ABAERP [NH3+]CCN1C[C@@H]2CC[C@H](C1)N2CC[NH3+] 238583075 572834044 /nfs/dbraw/zinc/83/40/44/572834044.db2.gz VIWQOAXWFYIUCL-AOOOYVTPSA-N 2 0 198.314 -0.948 10 0 ABAERP CCC[NH2+]C[C@@H](O)CC[NH3+] 71495345 572834102 /nfs/dbraw/zinc/83/41/02/572834102.db2.gz OACNZUPUFFBQOU-ZETCQYMHSA-N 2 0 146.234 -0.304 10 0 ABAERP C[NH+](C)C[C@@H](O)CC[NH3+] 71495220 572834317 /nfs/dbraw/zinc/83/43/17/572834317.db2.gz IQKHFFRQPAKRIV-LURJTMIESA-N 2 0 132.207 -0.742 10 0 ABAERP NC(=[NH2+])NCC[NH2+]CC1CC[NH2+]CC1 238585400 572835056 /nfs/dbraw/zinc/83/50/56/572835056.db2.gz OKDWULXXQMZCTM-UHFFFAOYSA-N 3 0 199.302 -0.941 10 0 ABAERP [NH3+]CCNC(=O)[C@@H]([NH3+])CC(F)(F)F 308143405 572835666 /nfs/dbraw/zinc/83/56/66/572835666.db2.gz MLTGAIAQYZXZQD-BYPYZUCNSA-N 2 0 199.176 -0.659 10 0 ABAERP [NH3+]CCNC(=O)[C@H]([NH3+])CC(F)(F)F 308143406 572836755 /nfs/dbraw/zinc/83/67/55/572836755.db2.gz MLTGAIAQYZXZQD-SCSAIBSYSA-N 2 0 199.176 -0.659 10 0 ABAERP CO[C@@]1(C)CC[N@H+](C[C@@H](O)C[NH3+])C1 308143105 572838222 /nfs/dbraw/zinc/83/82/22/572838222.db2.gz VRYCZONAPMJREA-IUCAKERBSA-N 2 0 188.271 -0.583 10 0 ABAERP COCC[NH2+]CC1(O)CC[NH2+]CC1 71500268 572838110 /nfs/dbraw/zinc/83/81/10/572838110.db2.gz LGRJSVUHFKKKSQ-UHFFFAOYSA-N 2 0 188.271 -0.663 10 0 ABAERP CO[C@]1(C)CC[N@H+](C[C@@H](O)C[NH3+])C1 308143104 572838521 /nfs/dbraw/zinc/83/85/21/572838521.db2.gz VRYCZONAPMJREA-DTWKUNHWSA-N 2 0 188.271 -0.583 10 0 ABAERP CC[N@H+](C)C[C@H](O)CNCCC[NH3+] 308143147 572838617 /nfs/dbraw/zinc/83/86/17/572838617.db2.gz VXTUXJPOMRAYJB-SECBINFHSA-N 2 0 189.303 -0.763 10 0 ABAERP CC[N@@H+]1CCO[C@@H](C[C@H]([NH3+])CO)C1 86007953 572840123 /nfs/dbraw/zinc/84/01/23/572840123.db2.gz BEQWBDOOFVYLNZ-IUCAKERBSA-N 2 0 188.271 -0.583 10 0 ABAERP C[C@@H]1C[NH+](CC(=O)NCC[NH3+])C[C@H]1C 86008537 572840317 /nfs/dbraw/zinc/84/03/17/572840317.db2.gz JPWSAICJQLSWIH-RKDXNWHRSA-N 2 0 199.298 -0.351 10 0 ABAERP [NH3+]C[C@H](O)C[NH+]1CCC(CO)CC1 236248559 572841374 /nfs/dbraw/zinc/84/13/74/572841374.db2.gz MCUFLKQXMWCUBZ-VIFPVBQESA-N 2 0 188.271 -0.990 10 0 ABAERP C[C@H]1C[NH+](CC(=O)NCC[NH3+])C[C@@H]1C 86008535 572841712 /nfs/dbraw/zinc/84/17/12/572841712.db2.gz JPWSAICJQLSWIH-IUCAKERBSA-N 2 0 199.298 -0.351 10 0 ABAERP CO[C@H](C)CNC(=[NH2+])NC(N)=[NH2+] 299894567 572841857 /nfs/dbraw/zinc/84/18/57/572841857.db2.gz XXAFWMCWPIOTLV-SCSAIBSYSA-N 2 0 173.220 -0.971 10 0 ABAERP CN1CCO[C@@H](C[NH2+]CCC[NH3+])C1 86005461 572842010 /nfs/dbraw/zinc/84/20/10/572842010.db2.gz REPKAEHFOZZILD-VIFPVBQESA-N 2 0 187.287 -0.745 10 0 ABAERP C[C@@H]1C[N@@H+](CC(=O)NCC[NH3+])C[C@@H]1C 86008533 572842018 /nfs/dbraw/zinc/84/20/18/572842018.db2.gz JPWSAICJQLSWIH-DTORHVGOSA-N 2 0 199.298 -0.351 10 0 ABAERP C[C@@H]1CN(CC[NH+](C)C)C[C@@H]1[NH3+] 235367232 572842780 /nfs/dbraw/zinc/84/27/80/572842780.db2.gz UWELCFIWEWMLFL-BDAKNGLRSA-N 2 0 171.288 -0.173 10 0 ABAERP CC[N@@H+]1CCO[C@@H](COCC[NH3+])C1 86006641 572842881 /nfs/dbraw/zinc/84/28/81/572842881.db2.gz VCQZHWGPTJVSJE-SECBINFHSA-N 2 0 188.271 -0.318 10 0 ABAERP CC[N@@H+]1CCO[C@H](C[C@H]([NH3+])CO)C1 86007950 572842990 /nfs/dbraw/zinc/84/29/90/572842990.db2.gz BEQWBDOOFVYLNZ-DTWKUNHWSA-N 2 0 188.271 -0.583 10 0 ABAERP CN1CCO[C@H](C[NH2+]CCC[NH3+])C1 86005457 572843566 /nfs/dbraw/zinc/84/35/66/572843566.db2.gz REPKAEHFOZZILD-SECBINFHSA-N 2 0 187.287 -0.745 10 0 ABAERP CN(C)C(=O)[C@@H]([NH3+])CCCC[NH3+] 118529081 572843842 /nfs/dbraw/zinc/84/38/42/572843842.db2.gz VRKYOVZDXJOPDD-ZETCQYMHSA-N 2 0 173.260 -0.469 10 0 ABAERP COC(=O)NCC[NH2+]CC(C)(C)[NH3+] 308150442 572844227 /nfs/dbraw/zinc/84/42/27/572844227.db2.gz OAGZLYHMAFFZQW-UHFFFAOYSA-N 2 0 189.259 -0.331 10 0 ABAERP [NH3+]CCNC(=O)CC[N@H+]1CC=CCC1 75423225 572845298 /nfs/dbraw/zinc/84/52/98/572845298.db2.gz QAJVEFATZQVAGI-UHFFFAOYSA-N 2 0 197.282 -0.287 10 0 ABAERP CC[S@](=O)CC[NH2+]C[C@@H](C)C[NH3+] 307958961 572845451 /nfs/dbraw/zinc/84/54/51/572845451.db2.gz IQIMECBYOKJWKF-UFBFGSQYSA-N 2 0 192.328 -0.061 10 0 ABAERP C[N@H+](C[C@H](O)CC[NH3+])C1CC1 77261177 572845742 /nfs/dbraw/zinc/84/57/42/572845742.db2.gz YYINMVPAGAEPLL-MRVPVSSYSA-N 2 0 158.245 -0.210 10 0 ABAERP CC[S@@](=O)CC[NH2+]C[C@@H](C)C[NH3+] 307958960 572846061 /nfs/dbraw/zinc/84/60/61/572846061.db2.gz IQIMECBYOKJWKF-QPUJVOFHSA-N 2 0 192.328 -0.061 10 0 ABAERP C[C@H](CNC(=O)C[NH3+])C[NH+](C)C 307963500 572846714 /nfs/dbraw/zinc/84/67/14/572846714.db2.gz OOLJSEWYZYDVSJ-SSDOTTSWSA-N 2 0 173.260 -0.741 10 0 ABAERP CC[S@@](=O)CC[NH2+]C[C@H](C)C[NH3+] 307958958 572847271 /nfs/dbraw/zinc/84/72/71/572847271.db2.gz IQIMECBYOKJWKF-PRHODGIISA-N 2 0 192.328 -0.061 10 0 ABAERP CC[S@](=O)CC[NH2+]C[C@H](C)C[NH3+] 307958957 572847305 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86068128 572855028 /nfs/dbraw/zinc/85/50/28/572855028.db2.gz YQTVTRGYROEUAD-DTWKUNHWSA-N 2 0 199.298 -0.338 10 0 ABAERP C[NH2+]C[C@@H](C)C(=O)N[C@@H]1CC[N@H+](C)C1 86068129 572855272 /nfs/dbraw/zinc/85/52/72/572855272.db2.gz YQTVTRGYROEUAD-RKDXNWHRSA-N 2 0 199.298 -0.338 10 0 ABAERP [NH3+]CCNC(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@H]21 299898668 572855420 /nfs/dbraw/zinc/85/54/20/572855420.db2.gz VCFXAAMBXAOWML-DJLDLDEBSA-N 2 0 197.282 -0.551 10 0 ABAERP COC(C[NH2+]C[C@@H](C)C[NH3+])OC 307961730 572855991 /nfs/dbraw/zinc/85/59/91/572855991.db2.gz MGCHTUZEMCREIW-ZETCQYMHSA-N 2 0 176.260 -0.210 10 0 ABAERP [NH3+]CCOc1cccn(CC[NH3+])c1=O 238593649 572859977 /nfs/dbraw/zinc/85/99/77/572859977.db2.gz ISKFPFUBICQFAL-UHFFFAOYSA-N 2 0 197.238 -0.856 10 0 ABAERP CC[C@@H](C[NH3+])CC(=O)N1CC[NH2+]CC1 87983435 572860556 /nfs/dbraw/zinc/86/05/56/572860556.db2.gz ZGKBDFBQSSPCGO-SECBINFHSA-N 2 0 199.298 -0.207 10 0 ABAERP C[NH2+]C[C@H](O)c1cc(N(C)C)c([NH3+])[nH]1 257585126 572860623 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/nfs/dbraw/zinc/90/74/48/572907448.db2.gz CKYARCHHSVJBHN-SECBINFHSA-N 2 0 188.271 -0.535 10 0 ABAERP C[C@@H](C[NH3+])N(C)C[C@@H](O)C[NH+](C)C 308181328 572907499 /nfs/dbraw/zinc/90/74/99/572907499.db2.gz CWUKJDHPWNYUHH-IUCAKERBSA-N 2 0 189.303 -0.812 10 0 ABAERP CC(C)([NH3+])C[NH2+]C[C@@]1(O)CCOC1 308180791 572907659 /nfs/dbraw/zinc/90/76/59/572907659.db2.gz CKYARCHHSVJBHN-VIFPVBQESA-N 2 0 188.271 -0.535 10 0 ABAERP CC(C)[N@@H+]1CC[C@H]([NH3+])[C@@H](C(N)=O)C1 250518115 572907996 /nfs/dbraw/zinc/90/79/96/572907996.db2.gz RLOUUJSOFRPEDY-YUMQZZPRSA-N 2 0 185.271 -0.471 10 0 ABAERP CC(C)[N@@H+]1CC[C@@H]([NH3+])[C@@H](C(N)=O)C1 250518112 572908543 /nfs/dbraw/zinc/90/85/43/572908543.db2.gz RLOUUJSOFRPEDY-JGVFFNPUSA-N 2 0 185.271 -0.471 10 0 ABAERP CC[C@@H](C[NH3+])N(C)CCNC(C)=O 308184554 572909679 /nfs/dbraw/zinc/90/96/79/572909679.db2.gz IVWYPQQXTJFRFS-VIFPVBQESA-N 2 0 187.287 -0.208 10 0 ABAERP C[N@H+](CCO)C[C@@H]1COCC[C@H]1[NH3+] 299968197 572909993 /nfs/dbraw/zinc/90/99/93/572909993.db2.gz MATUZODLSCKQGN-RKDXNWHRSA-N 2 0 188.271 -0.726 10 0 ABAERP CC(=O)NCCN(C)CC1C[NH2+]C1 308184605 572910106 /nfs/dbraw/zinc/91/01/06/572910106.db2.gz IXYPJOGSAJSBPY-UHFFFAOYSA-N 2 0 185.271 -0.726 10 0 ABAERP CC(=O)NCC[N@@H+](C)C[C@@H](C)C[NH3+] 308181952 572910577 /nfs/dbraw/zinc/91/05/77/572910577.db2.gz HRFYZSOTHOWIHM-QMMMGPOBSA-N 2 0 187.287 -0.351 10 0 ABAERP CC[C@](C)([NH2+]C1CC([NH3+])C1)C(N)=O 308181958 572910714 /nfs/dbraw/zinc/91/07/14/572910714.db2.gz HRTSNYDYHITQPD-IEIXJENWSA-N 2 0 185.271 -0.280 10 0 ABAERP C[N@H+](CCO)C[C@H]1COCC[C@H]1[NH3+] 299968196 572911200 /nfs/dbraw/zinc/91/12/00/572911200.db2.gz MATUZODLSCKQGN-DTWKUNHWSA-N 2 0 188.271 -0.726 10 0 ABAERP CO[C@H](C)CN(C)C(=[NH2+])NC(N)=[NH2+] 308182255 572911611 /nfs/dbraw/zinc/91/16/11/572911611.db2.gz DBRWUELVSODQDQ-RXMQYKEDSA-N 2 0 187.247 -0.629 10 0 ABAERP CO[C@@H](C)CN(C)C(=[NH2+])NC(N)=[NH2+] 308182256 572911802 /nfs/dbraw/zinc/91/18/02/572911802.db2.gz DBRWUELVSODQDQ-YFKPBYRVSA-N 2 0 187.247 -0.629 10 0 ABAERP C[NH2+][C@@H](C)c1cnnn1CCC[NH3+] 308182798 572911903 /nfs/dbraw/zinc/91/19/03/572911903.db2.gz DDLJLTGYGLOMFA-ZETCQYMHSA-N 2 0 183.259 -0.093 10 0 ABAERP CC(=O)NCC[N@@H+](C)C[C@H](C)C[NH3+] 308181951 572911980 /nfs/dbraw/zinc/91/19/80/572911980.db2.gz HRFYZSOTHOWIHM-MRVPVSSYSA-N 2 0 187.287 -0.351 10 0 ABAERP CN(CCC[NH3+])C(=O)C1C[NH2+]C1 308182042 572912396 /nfs/dbraw/zinc/91/23/96/572912396.db2.gz GWYBSNUSAAGSBB-UHFFFAOYSA-N 2 0 171.244 -0.987 10 0 ABAERP CC[N@H+](C)CCNC(=O)/C=C/C[NH3+] 308182835 572913038 /nfs/dbraw/zinc/91/30/38/572913038.db2.gz DEQDBXBCXPZGLR-SNAWJCMRSA-N 2 0 185.271 -0.431 10 0 ABAERP [NH3+]C1CCN(CC[NH2+]CCF)CC1 308187605 572913149 /nfs/dbraw/zinc/91/31/49/572913149.db2.gz KZRKIENJORNXEX-UHFFFAOYSA-N 2 0 189.278 -0.031 10 0 ABAERP FCCC[NH2+]CCN1CC[NH2+]CC1 308187606 572913896 /nfs/dbraw/zinc/91/38/96/572913896.db2.gz KZSMCCJQGAHBOB-UHFFFAOYSA-N 2 0 189.278 -0.159 10 0 ABAERP CCNC(=O)C[NH2+]CCC(C)(C)[NH3+] 308182837 572914762 /nfs/dbraw/zinc/91/47/62/572914762.db2.gz DEUIIXLWXYSURH-UHFFFAOYSA-N 2 0 187.287 -0.161 10 0 ABAERP C[C@H](CCC[NH3+])[NH2+]CCNC(N)=O 308189563 572918154 /nfs/dbraw/zinc/91/81/54/572918154.db2.gz IJNKNUVQANZQPE-SSDOTTSWSA-N 2 0 188.275 -0.628 10 0 ABAERP NC(=O)[C@H]1CC[N@H+](CCC2C[NH2+]C2)C1 236278317 572918542 /nfs/dbraw/zinc/91/85/42/572918542.db2.gz JIGRCMQLMIVBLB-VIFPVBQESA-N 2 0 197.282 -0.597 10 0 ABAERP CC[NH2+]CCN(C)C[C@@H]([NH3+])[C@H](C)O 257656386 572918889 /nfs/dbraw/zinc/91/88/89/572918889.db2.gz QMGMCXJRZIEVGQ-DTWKUNHWSA-N 2 0 189.303 -0.764 10 0 ABAERP C[C@@H](CCC[NH3+])[NH2+]CCNC(N)=O 308189564 572919060 /nfs/dbraw/zinc/91/90/60/572919060.db2.gz IJNKNUVQANZQPE-ZETCQYMHSA-N 2 0 188.275 -0.628 10 0 ABAERP NC(=O)CCCCN1CC[C@@H]([NH3+])C1 308189648 572919141 /nfs/dbraw/zinc/91/91/41/572919141.db2.gz MQORBMFORODUAN-MRVPVSSYSA-N 2 0 185.271 -0.325 10 0 ABAERP CC[NH2+]CCN(C)C[C@H]([NH3+])[C@H](C)O 257656387 572919526 /nfs/dbraw/zinc/91/95/26/572919526.db2.gz QMGMCXJRZIEVGQ-IUCAKERBSA-N 2 0 189.303 -0.764 10 0 ABAERP [NH3+]CCC[NH2+]C[C@H]1CCOCO1 88007241 572919772 /nfs/dbraw/zinc/91/97/72/572919772.db2.gz DSWWDVBFCJYESH-MRVPVSSYSA-N 2 0 174.244 -0.312 10 0 ABAERP [NH3+]CCC[NH2+]C[C@@H]1CCOCO1 88007239 572919964 /nfs/dbraw/zinc/91/99/64/572919964.db2.gz DSWWDVBFCJYESH-QMMMGPOBSA-N 2 0 174.244 -0.312 10 0 ABAERP CC[NH2+][C@@H](C)CNC(=O)[C@@H](C)[NH3+] 308190873 572922149 /nfs/dbraw/zinc/92/21/49/572922149.db2.gz NSBJDXMEAXZQPA-NKWVEPMBSA-N 2 0 173.260 -0.552 10 0 ABAERP CC(=O)NCC[N@H+](C)CCCC[NH3+] 308192758 572922574 /nfs/dbraw/zinc/92/25/74/572922574.db2.gz OUEGMWZBHIVYRM-UHFFFAOYSA-N 2 0 187.287 -0.207 10 0 ABAERP COC[C@@](O)(CCC[NH3+])C1C[NH2+]C1 308193466 572922999 /nfs/dbraw/zinc/92/29/99/572922999.db2.gz PEYWTCPNOLWBHV-VIFPVBQESA-N 2 0 188.271 -0.678 10 0 ABAERP C[NH+](C)C[C@@H](O)COC(C)(C)C[NH3+] 308193369 572923047 /nfs/dbraw/zinc/92/30/47/572923047.db2.gz KYVBZGIXMYSQTF-MRVPVSSYSA-N 2 0 190.287 -0.337 10 0 ABAERP COC[C@H](C[NH2+]C/C=C\C[NH3+])OC 308193864 572923533 /nfs/dbraw/zinc/92/35/33/572923533.db2.gz LJACURRHEGWPJW-TYRPZCRBSA-N 2 0 188.271 -0.248 10 0 ABAERP [NH3+]CCn1ncc2c1CC[C@H]([NH3+])C2 75945160 572923856 /nfs/dbraw/zinc/92/38/56/572923856.db2.gz HMNIXUJQXJREPW-QMMMGPOBSA-N 2 0 180.255 -0.342 10 0 ABAERP COC[C@@H](C[NH2+]C/C=C\C[NH3+])OC 308193865 572923947 /nfs/dbraw/zinc/92/39/47/572923947.db2.gz LJACURRHEGWPJW-ZBJFTSOASA-N 2 0 188.271 -0.248 10 0 ABAERP [NH3+]CCn1ncc2c1CC[C@@H]([NH3+])C2 75945161 572924162 /nfs/dbraw/zinc/92/41/62/572924162.db2.gz HMNIXUJQXJREPW-MRVPVSSYSA-N 2 0 180.255 -0.342 10 0 ABAERP C[C@@]1(O)CC[N@H+](CCC(N)=[NH2+])C1 235416005 572924180 /nfs/dbraw/zinc/92/41/80/572924180.db2.gz YCIUEAFQRSLDAK-MRVPVSSYSA-N 2 0 171.244 -0.231 10 0 ABAERP C[C@@H](C[NH3+])NC(=O)CC1C[NH2+]C1 308191171 572925734 /nfs/dbraw/zinc/92/57/34/572925734.db2.gz ODEFHCOGJNRXMC-LURJTMIESA-N 2 0 171.244 -0.941 10 0 ABAERP COC[C@H](C[NH3+])O[C@@H](C)C[NH+](C)C 308191270 572925781 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LYURDBWEQUTTBQ-UHFFFAOYSA-N 2 0 182.227 -0.781 10 0 ABAERP C[NH2+]CCC(=O)N(C)C1C[NH2+]C1 308195143 572926597 /nfs/dbraw/zinc/92/65/97/572926597.db2.gz RSGTYMVYLPIDED-UHFFFAOYSA-N 2 0 171.244 -0.974 10 0 ABAERP Nc1cc(C[NH3+])nc(C[NH3+])c1 141285760 572927109 /nfs/dbraw/zinc/92/71/09/572927109.db2.gz KJPAGKUTWJZDPG-UHFFFAOYSA-N 2 0 152.201 -0.419 10 0 ABAERP C[NH+](C)C[C@]12CCO[C@H]1C[NH2+]C2 141240891 572927559 /nfs/dbraw/zinc/92/75/59/572927559.db2.gz AXCWBIGOXRSAIQ-DTWKUNHWSA-N 2 0 170.256 -0.074 10 0 ABAERP COCCOCC[NH2+]CC(C)(C)[NH3+] 308198817 572927601 /nfs/dbraw/zinc/92/76/01/572927601.db2.gz OPZIXIGGLQMCEP-UHFFFAOYSA-N 2 0 190.287 -0.024 10 0 ABAERP CC[C@@H]([NH3+])C(=O)N(C)C1C[NH2+]C1 308202069 572929246 /nfs/dbraw/zinc/92/92/46/572929246.db2.gz ZEXRPXJEJUOMIX-SSDOTTSWSA-N 2 0 171.244 -0.846 10 0 ABAERP CC[C@H]([NH3+])C(=O)N(C)C1C[NH2+]C1 308202070 572929291 /nfs/dbraw/zinc/92/92/91/572929291.db2.gz ZEXRPXJEJUOMIX-ZETCQYMHSA-N 2 0 171.244 -0.846 10 0 ABAERP C[NH2+]CCN(C)C[C@@H]1CCC[NH2+]1 308201713 572929730 /nfs/dbraw/zinc/92/97/30/572929730.db2.gz YXDYXPWKRARWMZ-VIFPVBQESA-N 2 0 171.288 -0.110 10 0 ABAERP C[C@H]([NH2+][C@H]1CC[C@H]([NH3+])C1)C(=O)N(C)C 86398547 572930217 /nfs/dbraw/zinc/93/02/17/572930217.db2.gz VAPTVVSEEGGSCF-CIUDSAMLSA-N 2 0 199.298 -0.068 10 0 ABAERP C[C@](O)(CO)C[NH2+][C@@H]1CC[C@H]([NH3+])C1 86401329 572930260 /nfs/dbraw/zinc/93/02/60/572930260.db2.gz DKOJFXRRAICQIG-DJLDLDEBSA-N 2 0 188.271 -0.801 10 0 ABAERP [NH3+][C@H]1CC[C@@H]([NH2+]CC(=O)NC2CC2)C1 86398526 572930356 /nfs/dbraw/zinc/93/03/56/572930356.db2.gz GUKVJTOAWWREPH-IONNQARKSA-N 2 0 197.282 -0.266 10 0 ABAERP CCNC(=O)C[NH2+][C@H]1CC[C@@H]([NH3+])C1 86398511 572930444 /nfs/dbraw/zinc/93/04/44/572930444.db2.gz STWDNAYFNBIGOG-SFYZADRCSA-N 2 0 185.271 -0.408 10 0 ABAERP CN(C)C(=O)CC[NH2+][C@@H]1CC[C@@H]([NH3+])C1 86399302 572930527 /nfs/dbraw/zinc/93/05/27/572930527.db2.gz PLVOUZZCLWZCKF-RKDXNWHRSA-N 2 0 199.298 -0.066 10 0 ABAERP CN(C)C(=O)C[NH2+][C@@H]1CC[C@@H]([NH3+])C1 86398325 572930583 /nfs/dbraw/zinc/93/05/83/572930583.db2.gz CTHCAWNKVNSKIA-HTQZYQBOSA-N 2 0 185.271 -0.456 10 0 ABAERP [NH3+][C@@H]1CC[C@H]([NH2+]CC(=O)NC2CC2)C1 86398531 572930601 /nfs/dbraw/zinc/93/06/01/572930601.db2.gz GUKVJTOAWWREPH-APPZFPTMSA-N 2 0 197.282 -0.266 10 0 ABAERP CC(C)(CNCC[NH3+])C[NH2+]CCN 238108429 572930612 /nfs/dbraw/zinc/93/06/12/572930612.db2.gz KHQRZSPPUIGENK-UHFFFAOYSA-N 2 0 188.319 -0.891 10 0 ABAERP CC(=O)NCC[NH2+][C@H]1CC[C@@H]([NH3+])C1 86397963 572930709 /nfs/dbraw/zinc/93/07/09/572930709.db2.gz XQRXRASRKRZHSO-BDAKNGLRSA-N 2 0 185.271 -0.408 10 0 ABAERP CC(=O)NCC[NH2+][C@H]1CCC[C@H]([NH3+])C1 86402419 572930734 /nfs/dbraw/zinc/93/07/34/572930734.db2.gz PZSUYMRDAOCMAG-UWVGGRQHSA-N 2 0 199.298 -0.018 10 0 ABAERP CN(C)C(=O)C[NH2+][C@H]1CCC[C@H]([NH3+])C1 86402687 572930760 /nfs/dbraw/zinc/93/07/60/572930760.db2.gz FOVLMMPIBBVPHG-IUCAKERBSA-N 2 0 199.298 -0.066 10 0 ABAERP CN(C)C(=O)C[NH2+][C@H]1CC[C@@H]([NH3+])C1 86398326 572930772 /nfs/dbraw/zinc/93/07/72/572930772.db2.gz CTHCAWNKVNSKIA-SFYZADRCSA-N 2 0 185.271 -0.456 10 0 ABAERP CNC(=O)CC[NH2+][C@H]1CC[C@H]([NH3+])C1 86400091 572930841 /nfs/dbraw/zinc/93/08/41/572930841.db2.gz YCKDHYHQFBKXTO-YUMQZZPRSA-N 2 0 185.271 -0.408 10 0 ABAERP [NH3+][C@H]1CC[C@@H]([NH2+]CCOCCO)C1 86398054 572931100 /nfs/dbraw/zinc/93/11/00/572931100.db2.gz RDKCZFLPMXPYCJ-DTWKUNHWSA-N 2 0 188.271 -0.535 10 0 ABAERP [NH3+][C@H]1CC[C@H]([NH2+]CCc2nnc[nH]2)C1 86400923 572931122 /nfs/dbraw/zinc/93/11/22/572931122.db2.gz HMXFXUYRJQYTIC-YUMQZZPRSA-N 2 0 195.270 -0.183 10 0 ABAERP CNC(=O)CC[NH2+][C@H]1CC[C@@H]([NH3+])C1 86400094 572931169 /nfs/dbraw/zinc/93/11/69/572931169.db2.gz YCKDHYHQFBKXTO-SFYZADRCSA-N 2 0 185.271 -0.408 10 0 ABAERP CCNC(=O)C[NH2+][C@@H]1CC[C@H]([NH3+])C1 86398505 572931244 /nfs/dbraw/zinc/93/12/44/572931244.db2.gz STWDNAYFNBIGOG-JGVFFNPUSA-N 2 0 185.271 -0.408 10 0 ABAERP CNC(=O)CC[NH2+][C@@H]1CC[C@@H]([NH3+])C1 86400093 572931251 /nfs/dbraw/zinc/93/12/51/572931251.db2.gz YCKDHYHQFBKXTO-HTQZYQBOSA-N 2 0 185.271 -0.408 10 0 ABAERP CCNC(=O)C[NH2+][C@H]1CC[C@H]([NH3+])C1 86398507 572931282 /nfs/dbraw/zinc/93/12/82/572931282.db2.gz STWDNAYFNBIGOG-YUMQZZPRSA-N 2 0 185.271 -0.408 10 0 ABAERP CC(=O)NCC[NH2+][C@@H]1CC[C@@H]([NH3+])C1 86397961 572931329 /nfs/dbraw/zinc/93/13/29/572931329.db2.gz XQRXRASRKRZHSO-RKDXNWHRSA-N 2 0 185.271 -0.408 10 0 ABAERP NC(=O)CC[NH2+][C@H]1CC[C@@H]([NH3+])C1 86398482 572931345 /nfs/dbraw/zinc/93/13/45/572931345.db2.gz SSSAMRHPEHEGLF-RQJHMYQMSA-N 2 0 171.244 -0.669 10 0 ABAERP CC(=O)NCC[N@@H+](C)[C@@H](C)CC[NH3+] 308203047 572931447 /nfs/dbraw/zinc/93/14/47/572931447.db2.gz WNWLRHWMNKEEEG-QMMMGPOBSA-N 2 0 187.287 -0.208 10 0 ABAERP CC(C)NC(=O)C[NH2+][C@@H]1CC[C@H]([NH3+])C1 86398519 572931454 /nfs/dbraw/zinc/93/14/54/572931454.db2.gz IYYXMUYJYDDSBE-DTWKUNHWSA-N 2 0 199.298 -0.020 10 0 ABAERP CN(C)C(=O)C[NH2+][C@H]1CC[C@H]([NH3+])C1 86398322 572931467 /nfs/dbraw/zinc/93/14/67/572931467.db2.gz CTHCAWNKVNSKIA-YUMQZZPRSA-N 2 0 185.271 -0.456 10 0 ABAERP CN(C)C(=O)CC[NH2+][C@H]1CC[C@H]([NH3+])C1 86399300 572931521 /nfs/dbraw/zinc/93/15/21/572931521.db2.gz PLVOUZZCLWZCKF-IUCAKERBSA-N 2 0 199.298 -0.066 10 0 ABAERP C[N@@H+]1CC[C@H](NC(=O)/C=C\C[NH3+])C1 308203694 572931587 /nfs/dbraw/zinc/93/15/87/572931587.db2.gz RMTHPSABUDDOTM-KZUAUGPASA-N 2 0 183.255 -0.678 10 0 ABAERP CN(C)C(=O)C[NH2+][C@@H]1CCC[C@H]([NH3+])C1 86402686 572931615 /nfs/dbraw/zinc/93/16/15/572931615.db2.gz FOVLMMPIBBVPHG-DTWKUNHWSA-N 2 0 199.298 -0.066 10 0 ABAERP CN(C)C(=O)CC[NH2+][C@@H]1CC[C@H]([NH3+])C1 86399298 572931628 /nfs/dbraw/zinc/93/16/28/572931628.db2.gz PLVOUZZCLWZCKF-DTWKUNHWSA-N 2 0 199.298 -0.066 10 0 ABAERP [NH3+][C@H]1CC[C@H]([NH2+]CCOCCO)C1 86398053 572931635 /nfs/dbraw/zinc/93/16/35/572931635.db2.gz RDKCZFLPMXPYCJ-IUCAKERBSA-N 2 0 188.271 -0.535 10 0 ABAERP COC[C@H](O)C[NH2+][C@H]1CC[C@H]([NH3+])C1 86400811 572931765 /nfs/dbraw/zinc/93/17/65/572931765.db2.gz SDESVBIJDSEQAH-XHNCKOQMSA-N 2 0 188.271 -0.537 10 0 ABAERP NC(=O)CCC[NH2+][C@@H]1CC[C@H]([NH3+])C1 86399197 572931821 /nfs/dbraw/zinc/93/18/21/572931821.db2.gz OZXCDAFMFRHZEC-JGVFFNPUSA-N 2 0 185.271 -0.279 10 0 ABAERP CC(=O)NCC[N@@H+](C)[C@H](C)CC[NH3+] 308203046 572931906 /nfs/dbraw/zinc/93/19/06/572931906.db2.gz WNWLRHWMNKEEEG-MRVPVSSYSA-N 2 0 187.287 -0.208 10 0 ABAERP [NH3+][C@@H]1CC[C@@H]([NH2+]CC(=O)NC2CC2)C1 86398529 572931925 /nfs/dbraw/zinc/93/19/25/572931925.db2.gz GUKVJTOAWWREPH-VXNVDRBHSA-N 2 0 197.282 -0.266 10 0 ABAERP CCCNC(=O)C[NH2+][C@@H]1CC[C@@H]([NH3+])C1 86398517 572931932 /nfs/dbraw/zinc/93/19/32/572931932.db2.gz QWFKNKKSJFKBDF-RKDXNWHRSA-N 2 0 199.298 -0.018 10 0 ABAERP NC(=O)CCC[NH2+][C@H]1CC[C@H]([NH3+])C1 86399195 572931996 /nfs/dbraw/zinc/93/19/96/572931996.db2.gz OZXCDAFMFRHZEC-YUMQZZPRSA-N 2 0 185.271 -0.279 10 0 ABAERP [NH3+][C@@H]1CC[C@H]([NH2+]CCOCCO)C1 86398048 572932025 /nfs/dbraw/zinc/93/20/25/572932025.db2.gz RDKCZFLPMXPYCJ-BDAKNGLRSA-N 2 0 188.271 -0.535 10 0 ABAERP COC[C@H](O)C[NH2+][C@@H]1CC[C@H]([NH3+])C1 86400808 572932093 /nfs/dbraw/zinc/93/20/93/572932093.db2.gz SDESVBIJDSEQAH-DJLDLDEBSA-N 2 0 188.271 -0.537 10 0 ABAERP CC(=O)NCC[NH2+][C@H]1CC[C@H]([NH3+])C1 86397959 572932114 /nfs/dbraw/zinc/93/21/14/572932114.db2.gz XQRXRASRKRZHSO-IUCAKERBSA-N 2 0 185.271 -0.408 10 0 ABAERP [NH3+][C@H]1CC[C@H]([NH2+]CC(=O)NC2CC2)C1 86398527 572932154 /nfs/dbraw/zinc/93/21/54/572932154.db2.gz GUKVJTOAWWREPH-CBAPKCEASA-N 2 0 197.282 -0.266 10 0 ABAERP NC(=O)CC[NH2+][C@@H]1CC[C@H]([NH3+])C1 86398489 572932158 /nfs/dbraw/zinc/93/21/58/572932158.db2.gz SSSAMRHPEHEGLF-NKWVEPMBSA-N 2 0 171.244 -0.669 10 0 ABAERP COCCOCC[NH2+][C@@H](C)[C@H](C)[NH3+] 308203414 572932170 /nfs/dbraw/zinc/93/21/70/572932170.db2.gz RGPKGHUIEVNGJH-IUCAKERBSA-N 2 0 190.287 -0.025 10 0 ABAERP [NH3+][C@@H]1CC[C@H]([NH2+]CCc2nnc[nH]2)C1 86400926 572932211 /nfs/dbraw/zinc/93/22/11/572932211.db2.gz HMXFXUYRJQYTIC-SFYZADRCSA-N 2 0 195.270 -0.183 10 0 ABAERP NC(=O)CCC[NH2+][C@@H]1CC[C@@H]([NH3+])C1 86399193 572932218 /nfs/dbraw/zinc/93/22/18/572932218.db2.gz OZXCDAFMFRHZEC-HTQZYQBOSA-N 2 0 185.271 -0.279 10 0 ABAERP CC(C)NC(=O)C[NH2+][C@@H]1CC[C@@H]([NH3+])C1 86398523 572932228 /nfs/dbraw/zinc/93/22/28/572932228.db2.gz IYYXMUYJYDDSBE-RKDXNWHRSA-N 2 0 199.298 -0.020 10 0 ABAERP CCCNC(=O)C[NH2+][C@@H]1CC[C@H]([NH3+])C1 86398513 572932244 /nfs/dbraw/zinc/93/22/44/572932244.db2.gz QWFKNKKSJFKBDF-DTWKUNHWSA-N 2 0 199.298 -0.018 10 0 ABAERP COCCOCC[NH2+][C@H](C)[C@H](C)[NH3+] 308203413 572932254 /nfs/dbraw/zinc/93/22/54/572932254.db2.gz RGPKGHUIEVNGJH-DTWKUNHWSA-N 2 0 190.287 -0.025 10 0 ABAERP CCCNC(=O)C[NH2+][C@H]1CC[C@@H]([NH3+])C1 86398518 572932382 /nfs/dbraw/zinc/93/23/82/572932382.db2.gz QWFKNKKSJFKBDF-BDAKNGLRSA-N 2 0 199.298 -0.018 10 0 ABAERP CCCNC(=O)C[NH2+][C@H]1CC[C@H]([NH3+])C1 86398515 572932524 /nfs/dbraw/zinc/93/25/24/572932524.db2.gz QWFKNKKSJFKBDF-IUCAKERBSA-N 2 0 199.298 -0.018 10 0 ABAERP CC(=O)NCC[NH2+][C@@H]1CC[C@H]([NH3+])C1 86397958 572932528 /nfs/dbraw/zinc/93/25/28/572932528.db2.gz XQRXRASRKRZHSO-DTWKUNHWSA-N 2 0 185.271 -0.408 10 0 ABAERP NC(=O)CC[NH2+][C@H]1CC[C@H]([NH3+])C1 86398486 572932603 /nfs/dbraw/zinc/93/26/03/572932603.db2.gz SSSAMRHPEHEGLF-BQBZGAKWSA-N 2 0 171.244 -0.669 10 0 ABAERP CCNC(=O)[C@H](C)[NH2+][C@H]1CC[C@H]([NH3+])C1 86398556 572932650 /nfs/dbraw/zinc/93/26/50/572932650.db2.gz CWIRUHKMHOCAGA-CIUDSAMLSA-N 2 0 199.298 -0.020 10 0 ABAERP [NH3+][C@@H]1CC[C@@H]([NH2+]CCc2nnc[nH]2)C1 86400924 572932764 /nfs/dbraw/zinc/93/27/64/572932764.db2.gz HMXFXUYRJQYTIC-HTQZYQBOSA-N 2 0 195.270 -0.183 10 0 ABAERP [NH3+]CCN(CC[NH3+])CCCF 88025671 572932769 /nfs/dbraw/zinc/93/27/69/572932769.db2.gz RVXMHEBHEYXWJS-UHFFFAOYSA-N 2 0 163.240 -0.435 10 0 ABAERP CCNC(=O)[C@H](C)[NH2+][C@@H]1CC[C@H]([NH3+])C1 86398553 572932776 /nfs/dbraw/zinc/93/27/76/572932776.db2.gz CWIRUHKMHOCAGA-XHNCKOQMSA-N 2 0 199.298 -0.020 10 0 ABAERP C[C@H]([NH2+][C@@H]1CC[C@H]([NH3+])C1)C(=O)N(C)C 86398543 572932882 /nfs/dbraw/zinc/93/28/82/572932882.db2.gz VAPTVVSEEGGSCF-XHNCKOQMSA-N 2 0 199.298 -0.068 10 0 ABAERP CN(C)C(=O)CC[NH2+][C@H]1CC[C@@H]([NH3+])C1 86399303 572932891 /nfs/dbraw/zinc/93/28/91/572932891.db2.gz PLVOUZZCLWZCKF-BDAKNGLRSA-N 2 0 199.298 -0.066 10 0 ABAERP CC(C)NC(=O)C[NH2+][C@H]1CC[C@H]([NH3+])C1 86398522 572932897 /nfs/dbraw/zinc/93/28/97/572932897.db2.gz IYYXMUYJYDDSBE-IUCAKERBSA-N 2 0 199.298 -0.020 10 0 ABAERP COC[C@H](O)C[NH2+]CCC(C)(C)[NH3+] 308204253 572932954 /nfs/dbraw/zinc/93/29/54/572932954.db2.gz GQSVLFZKMMKVOO-MRVPVSSYSA-N 2 0 190.287 -0.289 10 0 ABAERP CC(=O)NCC[NH2+][C@@H]1CCC[C@@H]([NH3+])C1 86402422 572932960 /nfs/dbraw/zinc/93/29/60/572932960.db2.gz PZSUYMRDAOCMAG-NXEZZACHSA-N 2 0 199.298 -0.018 10 0 ABAERP CC(C)NC(=O)C[NH2+][C@H]1CC[C@@H]([NH3+])C1 86398524 572932977 /nfs/dbraw/zinc/93/29/77/572932977.db2.gz IYYXMUYJYDDSBE-BDAKNGLRSA-N 2 0 199.298 -0.020 10 0 ABAERP CC(C)(C[NH3+])NNC(C)(C)C[NH3+] 238105440 572933169 /nfs/dbraw/zinc/93/31/69/572933169.db2.gz AIMUBKJCQIJOIV-UHFFFAOYSA-N 2 0 174.292 -0.445 10 0 ABAERP COC[C@@H](O)C[NH2+]CCC(C)(C)[NH3+] 308204254 572933182 /nfs/dbraw/zinc/93/31/82/572933182.db2.gz GQSVLFZKMMKVOO-QMMMGPOBSA-N 2 0 190.287 -0.289 10 0 ABAERP NC(=O)CC[NH2+][C@H]1CCC[C@@H]([NH3+])C1 86402845 572933722 /nfs/dbraw/zinc/93/37/22/572933722.db2.gz JRLXNKPIWKFGOS-SFYZADRCSA-N 2 0 185.271 -0.279 10 0 ABAERP [NH3+][C@@H]1CCC[C@H]([NH2+]C[C@H](O)CO)C1 86404805 572933760 /nfs/dbraw/zinc/93/37/60/572933760.db2.gz JMCMJXHOFNWQTI-VGMNWLOBSA-N 2 0 188.271 -0.801 10 0 ABAERP CNC(=O)CC[NH2+][C@H]1CCC[C@@H]([NH3+])C1 86403822 572934172 /nfs/dbraw/zinc/93/41/72/572934172.db2.gz UKDKYXDDAYYULI-BDAKNGLRSA-N 2 0 199.298 -0.018 10 0 ABAERP CNC(=O)CC[NH2+][C@@H]1CCC[C@@H]([NH3+])C1 86403820 572934422 /nfs/dbraw/zinc/93/44/22/572934422.db2.gz UKDKYXDDAYYULI-RKDXNWHRSA-N 2 0 199.298 -0.018 10 0 ABAERP NC(=O)CC[NH2+][C@@H]1CCC[C@H]([NH3+])C1 86402838 572934570 /nfs/dbraw/zinc/93/45/70/572934570.db2.gz JRLXNKPIWKFGOS-JGVFFNPUSA-N 2 0 185.271 -0.279 10 0 ABAERP [NH3+][C@H]1CCC[C@H]([NH2+]C(CO)CO)C1 86404659 572934621 /nfs/dbraw/zinc/93/46/21/572934621.db2.gz NJZJLYFBXJMIOP-YUMQZZPRSA-N 2 0 188.271 -0.801 10 0 ABAERP [NH3+][C@@H]1CCC[C@@H]([NH2+]C(CO)CO)C1 86404657 572934649 /nfs/dbraw/zinc/93/46/49/572934649.db2.gz NJZJLYFBXJMIOP-HTQZYQBOSA-N 2 0 188.271 -0.801 10 0 ABAERP NC(=O)CC[NH2+][C@H]1CCC[C@H]([NH3+])C1 86402842 572934765 /nfs/dbraw/zinc/93/47/65/572934765.db2.gz JRLXNKPIWKFGOS-YUMQZZPRSA-N 2 0 185.271 -0.279 10 0 ABAERP CNC(=O)CC[NH2+][C@H]1CCC[C@H]([NH3+])C1 86403819 572934817 /nfs/dbraw/zinc/93/48/17/572934817.db2.gz UKDKYXDDAYYULI-IUCAKERBSA-N 2 0 199.298 -0.018 10 0 ABAERP CCNC(=O)C[NH2+][C@@H]1CCC[C@H]([NH3+])C1 86402855 572934933 /nfs/dbraw/zinc/93/49/33/572934933.db2.gz XOYALBPLYGQWLJ-DTWKUNHWSA-N 2 0 199.298 -0.018 10 0 ABAERP CCNC(=O)C[NH2+][C@@H]1CCC[C@@H]([NH3+])C1 86402858 572935266 /nfs/dbraw/zinc/93/52/66/572935266.db2.gz XOYALBPLYGQWLJ-RKDXNWHRSA-N 2 0 199.298 -0.018 10 0 ABAERP NC(=O)CC[NH2+][C@@H]1CCC[C@@H]([NH3+])C1 86402840 572935277 /nfs/dbraw/zinc/93/52/77/572935277.db2.gz JRLXNKPIWKFGOS-HTQZYQBOSA-N 2 0 185.271 -0.279 10 0 ABAERP C[C@@H]1C[C@H]1[NH2+]CCOCC[NH3+] 86435673 572936452 /nfs/dbraw/zinc/93/64/52/572936452.db2.gz IYJGYOXIVUCQLL-HTQZYQBOSA-N 2 0 158.245 -0.040 10 0 ABAERP CN(C)C(=O)C[NH2+][C@H]1CCC[C@@H]([NH3+])C1 86402692 572935407 /nfs/dbraw/zinc/93/54/07/572935407.db2.gz FOVLMMPIBBVPHG-BDAKNGLRSA-N 2 0 199.298 -0.066 10 0 ABAERP CNC(=O)CC[NH2+][C@@H]1CCC[C@H]([NH3+])C1 86403817 572935429 /nfs/dbraw/zinc/93/54/29/572935429.db2.gz UKDKYXDDAYYULI-DTWKUNHWSA-N 2 0 199.298 -0.018 10 0 ABAERP [NH3+][C@@H]1CCC[C@@H]([NH2+]C[C@H](O)CO)C1 86404801 572935515 /nfs/dbraw/zinc/93/55/15/572935515.db2.gz JMCMJXHOFNWQTI-HLTSFMKQSA-N 2 0 188.271 -0.801 10 0 ABAERP CCNC(=O)C[NH2+][C@H]1CCC[C@H]([NH3+])C1 86402856 572935564 /nfs/dbraw/zinc/93/55/64/572935564.db2.gz XOYALBPLYGQWLJ-IUCAKERBSA-N 2 0 199.298 -0.018 10 0 ABAERP CN(C)C(=O)C[NH2+][C@@H]1CCC[C@@H]([NH3+])C1 86402689 572935602 /nfs/dbraw/zinc/93/56/02/572935602.db2.gz FOVLMMPIBBVPHG-RKDXNWHRSA-N 2 0 199.298 -0.066 10 0 ABAERP COCC[NH2+]CCOCC[NH3+] 86435683 572937046 /nfs/dbraw/zinc/93/70/46/572937046.db2.gz QSRVYABMPIJODE-UHFFFAOYSA-N 2 0 162.233 -0.802 10 0 ABAERP CC[N@H+](CC(N)=O)[C@@H](C)CCC[NH3+] 308206883 572936791 /nfs/dbraw/zinc/93/67/91/572936791.db2.gz UDPJBGQNWGECEZ-QMMMGPOBSA-N 2 0 187.287 -0.079 10 0 ABAERP [NH3+]CCOCC[NH2+]C[C@@H]1CCCO1 86435454 572936861 /nfs/dbraw/zinc/93/68/61/572936861.db2.gz UXGCTJNSSRJXTQ-VIFPVBQESA-N 2 0 188.271 -0.270 10 0 ABAERP [NH3+][C@H]1CC[C@H]([NH+](CCO)CCO)C1 86431684 572936863 /nfs/dbraw/zinc/93/68/63/572936863.db2.gz QSCWBUBEDNEJFP-IUCAKERBSA-N 2 0 188.271 -0.847 10 0 ABAERP CCN(C)[C@@H](C[NH3+])COCCOC 308196249 572937260 /nfs/dbraw/zinc/93/72/60/572937260.db2.gz MSWRBOLXPKJUID-VIFPVBQESA-N 2 0 190.287 -0.072 10 0 ABAERP CCN(C)[C@H](C[NH3+])COCCOC 308196248 572937302 /nfs/dbraw/zinc/93/73/02/572937302.db2.gz MSWRBOLXPKJUID-SECBINFHSA-N 2 0 190.287 -0.072 10 0 ABAERP CC(C)[C@](C)([NH2+]CCC[NH3+])C(N)=O 308195267 572938172 /nfs/dbraw/zinc/93/81/72/572938172.db2.gz QPKXWVAOKBTTFG-VIFPVBQESA-N 2 0 187.287 -0.175 10 0 ABAERP [NH3+]CCOCC[NH2+]C[C@H]1CCOC1 86435696 572938092 /nfs/dbraw/zinc/93/80/92/572938092.db2.gz CWVPKHLCCVBDBH-SECBINFHSA-N 2 0 188.271 -0.412 10 0 ABAERP [NH3+]CCOCC[NH2+]CC1CC1 86435450 572938288 /nfs/dbraw/zinc/93/82/88/572938288.db2.gz PFRLKXIKIWODJB-UHFFFAOYSA-N 2 0 158.245 -0.039 10 0 ABAERP [NH3+][C@@H]1CC[C@H]([NH+](CCO)CCO)C1 86431680 572938325 /nfs/dbraw/zinc/93/83/25/572938325.db2.gz QSCWBUBEDNEJFP-BDAKNGLRSA-N 2 0 188.271 -0.847 10 0 ABAERP C[C@H]1C[C@H]1[NH2+]CCOCC[NH3+] 86435675 572938400 /nfs/dbraw/zinc/93/84/00/572938400.db2.gz IYJGYOXIVUCQLL-JGVFFNPUSA-N 2 0 158.245 -0.040 10 0 ABAERP CC(C)[C@@](C)([NH2+]CCC[NH3+])C(N)=O 308195266 572939104 /nfs/dbraw/zinc/93/91/04/572939104.db2.gz QPKXWVAOKBTTFG-SECBINFHSA-N 2 0 187.287 -0.175 10 0 ABAERP COC[C@H](C[NH3+])N1CCC[NH2+]CC1 308197432 572939850 /nfs/dbraw/zinc/93/98/50/572939850.db2.gz NPXAFWAHVXPFHW-VIFPVBQESA-N 2 0 187.287 -0.745 10 0 ABAERP COC[C@@H](C[NH3+])N1CCC[NH2+]CC1 308197431 572940171 /nfs/dbraw/zinc/94/01/71/572940171.db2.gz NPXAFWAHVXPFHW-SECBINFHSA-N 2 0 187.287 -0.745 10 0 ABAERP CCC[C@@H](C(N)=[NH2+])N1CC[NH2+]CC1 86456414 572940758 /nfs/dbraw/zinc/94/07/58/572940758.db2.gz NFZAEFPEMZIPSB-QMMMGPOBSA-N 2 0 184.287 -0.004 10 0 ABAERP COC[C@H](C[NH3+])N[C@@H](C)C[C@@H](C)O 308209506 572941093 /nfs/dbraw/zinc/94/10/93/572941093.db2.gz VRKUYBRDIRRVBH-YIZRAAEISA-N 2 0 190.287 -0.291 10 0 ABAERP CCC[C@H](C(N)=[NH2+])N1CC[NH2+]CC1 86456415 572941133 /nfs/dbraw/zinc/94/11/33/572941133.db2.gz NFZAEFPEMZIPSB-MRVPVSSYSA-N 2 0 184.287 -0.004 10 0 ABAERP COC[C@H](C[NH3+])N[C@H](C)C[C@@H](C)O 308209504 572942379 /nfs/dbraw/zinc/94/23/79/572942379.db2.gz VRKUYBRDIRRVBH-HLTSFMKQSA-N 2 0 190.287 -0.291 10 0 ABAERP CN(CC[NH+](C)C)C(=O)C1([NH3+])CCC1 88051170 572942416 /nfs/dbraw/zinc/94/24/16/572942416.db2.gz IECIMRJHJYYWDN-UHFFFAOYSA-N 2 0 199.298 -0.112 10 0 ABAERP COC[C@H](C[NH3+])N[C@@H](C)C[C@H](C)O 308209503 572942455 /nfs/dbraw/zinc/94/24/55/572942455.db2.gz VRKUYBRDIRRVBH-CIUDSAMLSA-N 2 0 190.287 -0.291 10 0 ABAERP COC[C@H](C[NH3+])N[C@H](C)C[C@H](C)O 308209505 572942804 /nfs/dbraw/zinc/94/28/04/572942804.db2.gz VRKUYBRDIRRVBH-VGMNWLOBSA-N 2 0 190.287 -0.291 10 0 ABAERP [NH3+]CCn1cnc2c1CC[C@H]([NH3+])C2 76094764 572942852 /nfs/dbraw/zinc/94/28/52/572942852.db2.gz TWWGRSDNOWJMCK-ZETCQYMHSA-N 2 0 180.255 -0.342 10 0 ABAERP [NH3+]CCn1cnc2c1CC[C@@H]([NH3+])C2 76094767 572942874 /nfs/dbraw/zinc/94/28/74/572942874.db2.gz TWWGRSDNOWJMCK-SSDOTTSWSA-N 2 0 180.255 -0.342 10 0 ABAERP CNC(=O)C[NH2+][C@@H](C)CCCC[NH3+] 308209574 572943138 /nfs/dbraw/zinc/94/31/38/572943138.db2.gz VUXUNKFHUAZQNF-QMMMGPOBSA-N 2 0 187.287 -0.161 10 0 ABAERP CC(C)([NH3+])CC[NH2+][C@H]1CNC(=O)C1 308211594 572943370 /nfs/dbraw/zinc/94/33/70/572943370.db2.gz LLDCDJFLMDZHTD-SSDOTTSWSA-N 2 0 185.271 -0.408 10 0 ABAERP Nc1[nH+]c2c(n1CC[NH3+])CC[C@H]([NH3+])C2 76122446 572944180 /nfs/dbraw/zinc/94/41/80/572944180.db2.gz SPDRBOUMHBBLNU-LURJTMIESA-N 3 0 195.270 -0.760 10 0 ABAERP Nc1[nH+]c2c(n1CC[NH3+])CC[C@@H]([NH3+])C2 76122448 572944002 /nfs/dbraw/zinc/94/40/02/572944002.db2.gz SPDRBOUMHBBLNU-ZCFIWIBFSA-N 3 0 195.270 -0.760 10 0 ABAERP CCNC(=O)CC[NH2+][C@@H](C)[C@@H](C)[NH3+] 308212354 572944003 /nfs/dbraw/zinc/94/40/03/572944003.db2.gz XEVYQWNSWLXVED-SFYZADRCSA-N 2 0 187.287 -0.162 10 0 ABAERP CC[N@H+](C)CCNC(=O)C1([NH3+])CCC1 88051034 572944124 /nfs/dbraw/zinc/94/41/24/572944124.db2.gz HJWISMJQAZEWMC-UHFFFAOYSA-N 2 0 199.298 -0.064 10 0 ABAERP NCC1([NH2+]CCCO)CCC1 86475253 572944162 /nfs/dbraw/zinc/94/41/62/572944162.db2.gz HZCDQXCUGAZELQ-UHFFFAOYSA-N 2 0 158.245 -0.160 10 0 ABAERP CCNC(=O)CC[NH2+][C@H](C)[C@@H](C)[NH3+] 308212347 572944225 /nfs/dbraw/zinc/94/42/25/572944225.db2.gz XEVYQWNSWLXVED-HTQZYQBOSA-N 2 0 187.287 -0.162 10 0 ABAERP CC[NH+]1CCC(C(=O)NCC[NH3+])CC1 308212349 572944303 /nfs/dbraw/zinc/94/43/03/572944303.db2.gz OELLJNXLUVAJET-UHFFFAOYSA-N 2 0 199.298 -0.207 10 0 ABAERP CCNC(=O)CC[NH2+][C@@H](C)[C@H](C)[NH3+] 308212357 572944401 /nfs/dbraw/zinc/94/44/01/572944401.db2.gz XEVYQWNSWLXVED-YUMQZZPRSA-N 2 0 187.287 -0.162 10 0 ABAERP NNc1[nH]c2c([nH+]1)CC[C@H]([NH3+])C2 76122546 572944514 /nfs/dbraw/zinc/94/45/14/572944514.db2.gz QWPWXZNBLUUYIR-BYPYZUCNSA-N 2 0 167.216 -0.489 10 0 ABAERP C[NH+](C)C[C@H](O)COC1(C)C[NH2+]C1 308211858 572944652 /nfs/dbraw/zinc/94/46/52/572944652.db2.gz WWUAQOLYBGCRKN-QMMMGPOBSA-N 2 0 188.271 -0.713 10 0 ABAERP Nc1[nH+]c2c(n1CCO)CC[C@H]([NH3+])C2 76122449 572944787 /nfs/dbraw/zinc/94/47/87/572944787.db2.gz CFUGDCZMZBTJJF-LURJTMIESA-N 2 0 196.254 -0.726 10 0 ABAERP [NH3+]CCCNC(=O)CC1(C[NH3+])CCC1 88050776 572944839 /nfs/dbraw/zinc/94/48/39/572944839.db2.gz NPAKUDORHTVWPP-UHFFFAOYSA-N 2 0 199.298 -0.030 10 0 ABAERP Nc1[nH+]c2c(n1CCO)CC[C@@H]([NH3+])C2 76122451 572944892 /nfs/dbraw/zinc/94/48/92/572944892.db2.gz CFUGDCZMZBTJJF-ZCFIWIBFSA-N 2 0 196.254 -0.726 10 0 ABAERP C[C@@H](C[C@@H]1CCCC[NH2+]1)NCC(N)=O 86498553 572945715 /nfs/dbraw/zinc/94/57/15/572945715.db2.gz SMENFLBPDYICTL-IUCAKERBSA-N 2 0 199.298 -0.018 10 0 ABAERP CC(C)([NH3+])CC[NH2+][C@@H]1CNC(=O)C1 308211595 572945003 /nfs/dbraw/zinc/94/50/03/572945003.db2.gz LLDCDJFLMDZHTD-ZETCQYMHSA-N 2 0 185.271 -0.408 10 0 ABAERP C[NH2+]Cc1nc2c(n1C)CC[C@H]([NH3+])C2 76125949 572945716 /nfs/dbraw/zinc/94/57/16/572945716.db2.gz PSBNPFGWAVIWJN-ZETCQYMHSA-N 2 0 194.282 -0.045 10 0 ABAERP NNc1[nH]c2c([nH+]1)CC[C@@H]([NH3+])C2 76122548 572945108 /nfs/dbraw/zinc/94/51/08/572945108.db2.gz QWPWXZNBLUUYIR-SCSAIBSYSA-N 2 0 167.216 -0.489 10 0 ABAERP CCNC(=O)CC[NH2+][C@H](C)[C@H](C)[NH3+] 308212351 572945151 /nfs/dbraw/zinc/94/51/51/572945151.db2.gz XEVYQWNSWLXVED-JGVFFNPUSA-N 2 0 187.287 -0.162 10 0 ABAERP C[NH2+]Cc1nc2c(n1N)CC[C@H]([NH3+])C2 76125947 572945402 /nfs/dbraw/zinc/94/54/02/572945402.db2.gz UHUGVOJYAKQHDO-LURJTMIESA-N 2 0 195.270 -0.868 10 0 ABAERP C[NH2+]Cc1nc2c([nH]1)C[C@@H]([NH3+])CC2 76125945 572945417 /nfs/dbraw/zinc/94/54/17/572945417.db2.gz AGVBPNUEWZJCCM-LURJTMIESA-N 2 0 180.255 -0.055 10 0 ABAERP [NH3+]CCc1nc2c([nH]1)C[C@@H]([NH3+])CC2 76123228 572945539 /nfs/dbraw/zinc/94/55/39/572945539.db2.gz GNCZDBSUSSGFKO-LURJTMIESA-N 2 0 180.255 -0.273 10 0 ABAERP C[NH2+]Cc1nc2c([nH]1)C[C@H]([NH3+])CC2 76125943 572945558 /nfs/dbraw/zinc/94/55/58/572945558.db2.gz AGVBPNUEWZJCCM-ZCFIWIBFSA-N 2 0 180.255 -0.055 10 0 ABAERP C[C@@H]([NH3+])CN1CC([N@H+]2C[C@H]3C[C@H]3C2)C1 107186016 572945616 /nfs/dbraw/zinc/94/56/16/572945616.db2.gz HWQLIMAYAISDIE-BBBLOLIVSA-N 2 0 195.310 -0.031 10 0 ABAERP C[NH2+]CCc1nc2c([nH]1)C[C@@H]([NH3+])CC2 76125458 572945833 /nfs/dbraw/zinc/94/58/33/572945833.db2.gz JVKHKISTHIKDNE-ZETCQYMHSA-N 2 0 194.282 -0.012 10 0 ABAERP C[C@H](C[C@@H]1CCCC[NH2+]1)NCC(N)=O 86498554 572945876 /nfs/dbraw/zinc/94/58/76/572945876.db2.gz SMENFLBPDYICTL-BDAKNGLRSA-N 2 0 199.298 -0.018 10 0 ABAERP Cc1nc2c(n1CC[NH3+])CC[C@@H]([NH3+])C2 76122863 572945890 /nfs/dbraw/zinc/94/58/90/572945890.db2.gz YTEZGPDBELETQC-MRVPVSSYSA-N 2 0 194.282 -0.034 10 0 ABAERP C[NH2+]CCc1nc2c([nH]1)C[C@H]([NH3+])CC2 76125457 572945935 /nfs/dbraw/zinc/94/59/35/572945935.db2.gz JVKHKISTHIKDNE-SSDOTTSWSA-N 2 0 194.282 -0.012 10 0 ABAERP COC[C@@H](C[NH3+])N(C)[C@H]1CCOC1 299997281 572946033 /nfs/dbraw/zinc/94/60/33/572946033.db2.gz NHXUPANSPGRNCJ-DTWKUNHWSA-N 2 0 188.271 -0.319 10 0 ABAERP [NH3+]CCc1nc2c([nH]1)C[C@H]([NH3+])CC2 76123230 572946060 /nfs/dbraw/zinc/94/60/60/572946060.db2.gz GNCZDBSUSSGFKO-ZCFIWIBFSA-N 2 0 180.255 -0.273 10 0 ABAERP C[C@H](C[C@H]1CCCC[NH2+]1)NCC(N)=O 86498558 572946218 /nfs/dbraw/zinc/94/62/18/572946218.db2.gz SMENFLBPDYICTL-RKDXNWHRSA-N 2 0 199.298 -0.018 10 0 ABAERP [NH3+]C[C@@H](O)c1nc2c(s1)C[NH2+]CC2 76166568 572948073 /nfs/dbraw/zinc/94/80/73/572948073.db2.gz GFTBUTOAKJSVQE-ZCFIWIBFSA-N 2 0 199.279 -0.219 10 0 ABAERP [NH3+]C[C@H](O)c1nc2c(s1)C[NH2+]CC2 76166569 572948802 /nfs/dbraw/zinc/94/88/02/572948802.db2.gz GFTBUTOAKJSVQE-LURJTMIESA-N 2 0 199.279 -0.219 10 0 ABAERP CC(C)[C@]1(C(=O)NCC[NH3+])CC[NH2+]C1 232764310 572949596 /nfs/dbraw/zinc/94/95/96/572949596.db2.gz PILARJNHVRBHKF-JTQLQIEISA-N 2 0 199.298 -0.303 10 0 ABAERP C[C@H](CCO)C[NH2+][C@H](C)CN 235433688 572949841 /nfs/dbraw/zinc/94/98/41/572949841.db2.gz RWFHSKFNNUHZFU-HTQZYQBOSA-N 2 0 160.261 -0.058 10 0 ABAERP CC(=O)N[C@H]1CCC[N@H+](CCC[NH3+])C1 238145236 572954436 /nfs/dbraw/zinc/95/44/36/572954436.db2.gz XPHIYEIPXCDCIH-JTQLQIEISA-N 2 0 199.298 -0.064 10 0 ABAERP C[NH+](C)CC[C@@H]1CCC[C@@]1([NH3+])C(N)=O 86547556 572955247 /nfs/dbraw/zinc/95/52/47/572955247.db2.gz RYJJIGNGIKPGCI-WPRPVWTQSA-N 2 0 199.298 -0.079 10 0 ABAERP CC(C)COCC(CN)(C[NH3+])C[NH3+] 238150130 572955479 /nfs/dbraw/zinc/95/54/79/572955479.db2.gz ABOXJFOPMPRWLP-UHFFFAOYSA-N 2 0 189.303 -0.479 10 0 ABAERP C[NH+](C)CC[C@@H]1CCC[C@]1([NH3+])C(N)=O 86547554 572955982 /nfs/dbraw/zinc/95/59/82/572955982.db2.gz RYJJIGNGIKPGCI-WCBMZHEXSA-N 2 0 199.298 -0.079 10 0 ABAERP C[NH+](C)CC[C@H]1CCC[C@]1([NH3+])C(N)=O 86547555 572956534 /nfs/dbraw/zinc/95/65/34/572956534.db2.gz RYJJIGNGIKPGCI-PSASIEDQSA-N 2 0 199.298 -0.079 10 0 ABAERP C[NH+](C)CC[C@H]1CCC[C@@]1([NH3+])C(N)=O 86547557 572956618 /nfs/dbraw/zinc/95/66/18/572956618.db2.gz RYJJIGNGIKPGCI-SCZZXKLOSA-N 2 0 199.298 -0.079 10 0 ABAERP C[C@H](C[NH3+])[S@@](=O)CC[NH+](C)C 88068163 572956933 /nfs/dbraw/zinc/95/69/33/572956933.db2.gz BPVUOZNLPXKKDT-RDDDGLTNSA-N 2 0 178.301 -0.356 10 0 ABAERP C[NH+](C)CC[S@](=O)CCC[NH3+] 88066904 572957282 /nfs/dbraw/zinc/95/72/82/572957282.db2.gz XHAFTMOOZGOGIZ-NSHDSACASA-N 2 0 178.301 -0.355 10 0 ABAERP NC(=[NH2+])CN1CC[NH+](CC2CC2)CC1 58706901 572957375 /nfs/dbraw/zinc/95/73/75/572957375.db2.gz MPVLJANVFVYCJI-UHFFFAOYSA-N 2 0 196.298 -0.050 10 0 ABAERP C[NH+](C)CC[S@@](=O)CCC[NH3+] 88066903 572957398 /nfs/dbraw/zinc/95/73/98/572957398.db2.gz XHAFTMOOZGOGIZ-LLVKDONJSA-N 2 0 178.301 -0.355 10 0 ABAERP C[C@@H](C[NH3+])[S@@](=O)CC[NH+](C)C 88068162 572957890 /nfs/dbraw/zinc/95/78/90/572957890.db2.gz BPVUOZNLPXKKDT-WRWORJQWSA-N 2 0 178.301 -0.356 10 0 ABAERP C[C@H](C[NH3+])[S@](=O)CC[NH+](C)C 88068165 572957970 /nfs/dbraw/zinc/95/79/70/572957970.db2.gz BPVUOZNLPXKKDT-HQJQHLMTSA-N 2 0 178.301 -0.356 10 0 ABAERP C[C@@H](C[NH3+])[S@](=O)CC[NH+](C)C 88068164 572958205 /nfs/dbraw/zinc/95/82/05/572958205.db2.gz BPVUOZNLPXKKDT-CPCISQLKSA-N 2 0 178.301 -0.356 10 0 ABAERP C[C@@H]1C[NH2+]C[C@@H](C)[NH2+]CCN1 208381804 572958920 /nfs/dbraw/zinc/95/89/20/572958920.db2.gz PRWISMMDFXEVLI-HTQZYQBOSA-N 2 0 157.261 -0.454 10 0 ABAERP CC[NH2+]CCNC(CC)(CO)CO 58849262 572961378 /nfs/dbraw/zinc/96/13/78/572961378.db2.gz IDOUZEUJXJQMEN-UHFFFAOYSA-N 2 0 190.287 -0.681 10 0 ABAERP [NH3+]C[C@@H]1CC[N@H+](CCCO)C[C@H]1O 200407286 572962338 /nfs/dbraw/zinc/96/23/38/572962338.db2.gz PKBQRSMZAKWFHF-DTWKUNHWSA-N 2 0 188.271 -0.990 10 0 ABAERP C[C@H](C[NH3+])C[S@@](=O)CC[NH+](C)C 88089894 572963788 /nfs/dbraw/zinc/96/37/88/572963788.db2.gz HJRVCDXTULJUHZ-PRHODGIISA-N 2 0 192.328 -0.109 10 0 ABAERP C[C@@H](C[NH3+])C[S@@](=O)CC[NH+](C)C 88089893 572963146 /nfs/dbraw/zinc/96/31/46/572963146.db2.gz HJRVCDXTULJUHZ-QPUJVOFHSA-N 2 0 192.328 -0.109 10 0 ABAERP C[NH+](C)CC[S@@](=O)CC1C[NH2+]C1 88090857 572963738 /nfs/dbraw/zinc/96/37/38/572963738.db2.gz GUXZTAVEHABJNU-LBPRGKRZSA-N 2 0 190.312 -0.484 10 0 ABAERP [NH3+]CCC[NH2+]CCCCO 51356276 572963961 /nfs/dbraw/zinc/96/39/61/572963961.db2.gz IKTRZPLPNXCPQI-UHFFFAOYSA-N 2 0 146.234 -0.303 10 0 ABAERP CC[C@H](O)C[NH2+]CCC[NH3+] 51356248 572964009 /nfs/dbraw/zinc/96/40/09/572964009.db2.gz SZNVHJRAYYUERK-ZETCQYMHSA-N 2 0 146.234 -0.304 10 0 ABAERP C[C@H](C[NH3+])C[S@](=O)CC[NH+](C)C 88089896 572964133 /nfs/dbraw/zinc/96/41/33/572964133.db2.gz HJRVCDXTULJUHZ-PELKAZGASA-N 2 0 192.328 -0.109 10 0 ABAERP [NH3+]CCCC[N@@H+]1CCO[C@H](CO)C1 88091590 572964225 /nfs/dbraw/zinc/96/42/25/572964225.db2.gz AXDZHWFOJHPJKZ-VIFPVBQESA-N 2 0 188.271 -0.582 10 0 ABAERP CC[C@@H](O)C[NH2+]CCC[NH3+] 51356250 572964598 /nfs/dbraw/zinc/96/45/98/572964598.db2.gz SZNVHJRAYYUERK-SSDOTTSWSA-N 2 0 146.234 -0.304 10 0 ABAERP C[C@@H](C[NH3+])C[S@](=O)CC[NH+](C)C 88089895 572964737 /nfs/dbraw/zinc/96/47/37/572964737.db2.gz HJRVCDXTULJUHZ-UFBFGSQYSA-N 2 0 192.328 -0.109 10 0 ABAERP C[NH+](C)CC[S@](=O)CC1C[NH2+]C1 88090858 572964841 /nfs/dbraw/zinc/96/48/41/572964841.db2.gz GUXZTAVEHABJNU-GFCCVEGCSA-N 2 0 190.312 -0.484 10 0 ABAERP [NH3+]CCCC[N@@H+]1CCO[C@@H](CO)C1 88091591 572965113 /nfs/dbraw/zinc/96/51/13/572965113.db2.gz AXDZHWFOJHPJKZ-SECBINFHSA-N 2 0 188.271 -0.582 10 0 ABAERP C[N@H+](CCC(N)=O)CC(C)(C)C[NH3+] 86638127 572969194 /nfs/dbraw/zinc/96/91/94/572969194.db2.gz STWHLAQQVLPSHI-UHFFFAOYSA-N 2 0 187.287 -0.222 10 0 ABAERP NC(=O)CCC[NH2+]CC1CC[NH2+]CC1 86700723 572971547 /nfs/dbraw/zinc/97/15/47/572971547.db2.gz OTXYUFBWHMPFMM-UHFFFAOYSA-N 2 0 199.298 -0.159 10 0 ABAERP C[C@H](CO)[NH2+]CC1CC[NH2+]CC1 86700492 572970547 /nfs/dbraw/zinc/97/05/47/572970547.db2.gz MQQNRWSQVBZNJS-MRVPVSSYSA-N 2 0 172.272 -0.044 10 0 ABAERP CNC(=O)C[NH2+]CC1CC[NH2+]CC1 86700445 572970649 /nfs/dbraw/zinc/97/06/49/572970649.db2.gz OLRLEQWVXJVTAC-UHFFFAOYSA-N 2 0 185.271 -0.678 10 0 ABAERP C[C@@H]([NH2+]CC1CC[NH2+]CC1)C(N)=O 86700519 572970660 /nfs/dbraw/zinc/97/06/60/572970660.db2.gz IDHPWKKKNANICZ-SSDOTTSWSA-N 2 0 185.271 -0.551 10 0 ABAERP CC(C)C[C@H](C[NH3+])NCC[NH3+] 238184047 572970694 /nfs/dbraw/zinc/97/06/94/572970694.db2.gz IUEZAXDNIQVHLZ-MRVPVSSYSA-N 2 0 159.277 -0.092 10 0 ABAERP CC(=O)NCC[NH2+]CC1CC[NH2+]CC1 86700336 572970816 /nfs/dbraw/zinc/97/08/16/572970816.db2.gz QNCVNGLJMQLCSW-UHFFFAOYSA-N 2 0 199.298 -0.288 10 0 ABAERP NC(=O)C[NH2+]CC1CC[NH2+]CC1 86700140 572971005 /nfs/dbraw/zinc/97/10/05/572971005.db2.gz WYBDVTFFANNUMV-UHFFFAOYSA-N 2 0 171.244 -0.939 10 0 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308885123 573143828 /nfs/dbraw/zinc/14/38/28/573143828.db2.gz SCXMNRCTMCUUCT-BDAKNGLRSA-N 2 0 199.298 -0.290 10 0 ABAERP C[NH+](C)[C@@H]1COC[C@@H]1C[NH3+] 238290513 573144073 /nfs/dbraw/zinc/14/40/73/573144073.db2.gz BPJSEDPZSHOSRI-NKWVEPMBSA-N 2 0 144.218 -0.478 10 0 ABAERP CN(C)[C@@H]1C[N@H+](C)C[C@@H]1C[NH3+] 238289910 573144486 /nfs/dbraw/zinc/14/44/86/573144486.db2.gz KMCWJFKSGKTSMB-JGVFFNPUSA-N 2 0 157.261 -0.563 10 0 ABAERP C[NH+](C)[C@@H]1COC[C@H]1C[NH3+] 238290571 573144629 /nfs/dbraw/zinc/14/46/29/573144629.db2.gz BPJSEDPZSHOSRI-RNFRBKRXSA-N 2 0 144.218 -0.478 10 0 ABAERP C[C@@H]([NH3+])C[C@@H]1C[NH2+]CCO1 114981454 573144648 /nfs/dbraw/zinc/14/46/48/573144648.db2.gz YJQYMVBANFJICC-RNFRBKRXSA-N 2 0 144.218 -0.288 10 0 ABAERP N[C@H](c1cc[nH]c1)[C@H]([NH3+])CO 259343663 573144928 /nfs/dbraw/zinc/14/49/28/573144928.db2.gz JNXQNCVBFMMREY-RNFRBKRXSA-N 2 0 155.201 -0.666 10 0 ABAERP N[C@@H](c1cc[nH]c1)[C@H]([NH3+])CO 259343666 573145118 /nfs/dbraw/zinc/14/51/18/573145118.db2.gz 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C[NH2+][C@H](C)C(=O)NCCC[NH+](C)C 54071686 486753547 /nfs/dbraw/zinc/75/35/47/486753547.db2.gz GLHKEZOEBNUBAS-MRVPVSSYSA-N 2 0 187.287 -0.338 10 0 ABAERP C[NH2+][C@H](C)C(=O)NC[C@H](C)[NH+](C)C 54075681 486753930 /nfs/dbraw/zinc/75/39/30/486753930.db2.gz PFFDPVOWSUJQSA-JGVFFNPUSA-N 2 0 187.287 -0.339 10 0 ABAERP C[NH2+][C@H](C)C(=O)NCCC[NH3+] 54076280 486754447 /nfs/dbraw/zinc/75/44/47/486754447.db2.gz VWTAWHGNWWRFBE-ZCFIWIBFSA-N 2 0 159.233 -0.941 10 0 ABAERP C[NH2+][C@H](C)C(=O)NC[C@@H](C)[NH+](C)C 54075682 486754522 /nfs/dbraw/zinc/75/45/22/486754522.db2.gz PFFDPVOWSUJQSA-HTQZYQBOSA-N 2 0 187.287 -0.339 10 0 ABAERP C[NH2+][C@@H](C)C(=O)NCCC[NH3+] 54076279 486754699 /nfs/dbraw/zinc/75/46/99/486754699.db2.gz VWTAWHGNWWRFBE-LURJTMIESA-N 2 0 159.233 -0.941 10 0 ABAERP C[NH2+][C@H](C)C(=O)NCC[N@H+](C)C1CC1 62010212 486764307 /nfs/dbraw/zinc/76/43/07/486764307.db2.gz FWGLDGSSFLKYOU-MRVPVSSYSA-N 2 0 199.298 -0.195 10 0 ABAERP C[NH2+][C@H](C)C(=O)N1CC[C@@H]([NH+](C)C)C1 62972450 486768307 /nfs/dbraw/zinc/76/83/07/486768307.db2.gz WSSWWBBIMFPZLZ-RKDXNWHRSA-N 2 0 199.298 -0.243 10 0 ABAERP C[NH2+][C@H](C)C(=O)N1CC[C@H]([NH+](C)C)C1 62972448 486768772 /nfs/dbraw/zinc/76/87/72/486768772.db2.gz WSSWWBBIMFPZLZ-BDAKNGLRSA-N 2 0 199.298 -0.243 10 0 ABAERP C[NH2+][C@@H](C)C(=O)N1CC[C@H]([NH+](C)C)C1 62972447 486768863 /nfs/dbraw/zinc/76/88/63/486768863.db2.gz WSSWWBBIMFPZLZ-IUCAKERBSA-N 2 0 199.298 -0.243 10 0 ABAERP C[NH2+][C@@H](C)C(=O)N1CC[C@@H]([NH+](C)C)C1 62972449 486768888 /nfs/dbraw/zinc/76/88/88/486768888.db2.gz WSSWWBBIMFPZLZ-DTWKUNHWSA-N 2 0 199.298 -0.243 10 0 ABAERP C[NH+]1CC[C@H](C[N@H+](C)CCC(N)=O)C1 70823046 486792961 /nfs/dbraw/zinc/79/29/61/486792961.db2.gz HPLNDCPSOJXZSW-VIFPVBQESA-N 2 0 199.298 -0.255 10 0 ABAERP C[NH+]1CC[C@@H](C[N@H+](C)CCC(N)=O)C1 70823048 486793706 /nfs/dbraw/zinc/79/37/06/486793706.db2.gz HPLNDCPSOJXZSW-SECBINFHSA-N 2 0 199.298 -0.255 10 0 ABAERP CC[NH+](CC)CC(=O)N[C@@H]1CC[NH2+]C1 77296719 486801720 /nfs/dbraw/zinc/80/17/20/486801720.db2.gz TWYUISYMRLTXKI-SECBINFHSA-N 2 0 199.298 -0.194 10 0 ABAERP CC[NH+](CC)CC(=O)N[C@H]1CC[NH2+]C1 77296720 486801766 /nfs/dbraw/zinc/80/17/66/486801766.db2.gz TWYUISYMRLTXKI-VIFPVBQESA-N 2 0 199.298 -0.194 10 0 ABAERP CC(C)(C[NH3+])NC(=O)[C@@H]1CC[NH2+]C1 82240037 486807405 /nfs/dbraw/zinc/80/74/05/486807405.db2.gz PZZPKKMOMLWMRJ-SSDOTTSWSA-N 2 0 185.271 -0.551 10 0 ABAERP C[N@@H+]1CCCC[C@H]1C(=O)NCCC[NH3+] 82241619 486807426 /nfs/dbraw/zinc/80/74/26/486807426.db2.gz GSABKJIPFOIKHX-VIFPVBQESA-N 2 0 199.298 -0.064 10 0 ABAERP C[C@H]([NH3+])CNC(=O)[C@H]1CC[NH2+]C1 82240029 486807458 /nfs/dbraw/zinc/80/74/58/486807458.db2.gz CRZOMKLVKYKBFT-BQBZGAKWSA-N 2 0 171.244 -0.941 10 0 ABAERP CC(C)([NH3+])CNC(=O)[C@@H]1CC[NH2+]C1 82240035 486807519 /nfs/dbraw/zinc/80/75/19/486807519.db2.gz LIPFRENFCSPYAU-SSDOTTSWSA-N 2 0 185.271 -0.551 10 0 ABAERP CC(C)(C[NH3+])NC(=O)[C@H]1CC[NH2+]C1 82240038 486807545 /nfs/dbraw/zinc/80/75/45/486807545.db2.gz PZZPKKMOMLWMRJ-ZETCQYMHSA-N 2 0 185.271 -0.551 10 0 ABAERP C[C@H]([NH3+])CNC(=O)[C@@H]1CC[NH2+]C1 82240027 486807618 /nfs/dbraw/zinc/80/76/18/486807618.db2.gz CRZOMKLVKYKBFT-NKWVEPMBSA-N 2 0 171.244 -0.941 10 0 ABAERP C[N@@H+]1CC[C@H](CC(=O)NCC[NH3+])C1 82241658 486807669 /nfs/dbraw/zinc/80/76/69/486807669.db2.gz VSNITGAGKRKRMT-MRVPVSSYSA-N 2 0 185.271 -0.597 10 0 ABAERP CC(C)([NH3+])CNC(=O)[C@H]1CC[NH2+]C1 82240036 486807794 /nfs/dbraw/zinc/80/77/94/486807794.db2.gz LIPFRENFCSPYAU-ZETCQYMHSA-N 2 0 185.271 -0.551 10 0 ABAERP C[C@H](C[NH3+])NC(=O)[C@@H]1CC[NH2+]C1 82240032 486807799 /nfs/dbraw/zinc/80/77/99/486807799.db2.gz GGCIJDTZFBSTIA-RNFRBKRXSA-N 2 0 171.244 -0.941 10 0 ABAERP C[C@@H]([NH3+])CNC(=O)[C@H]1CC[NH2+]C1 82240030 486807854 /nfs/dbraw/zinc/80/78/54/486807854.db2.gz CRZOMKLVKYKBFT-RQJHMYQMSA-N 2 0 171.244 -0.941 10 0 ABAERP C[N@@H+]1CC[C@@H](CC(=O)NCC[NH3+])C1 82241659 486807922 /nfs/dbraw/zinc/80/79/22/486807922.db2.gz VSNITGAGKRKRMT-QMMMGPOBSA-N 2 0 185.271 -0.597 10 0 ABAERP C[NH+]1CCC(C(=O)NCCC[NH3+])CC1 82241519 486807963 /nfs/dbraw/zinc/80/79/63/486807963.db2.gz JMTVFGFUKWZVTR-UHFFFAOYSA-N 2 0 199.298 -0.207 10 0 ABAERP C[N@@H+]1CCCC[C@@H]1C(=O)NCCC[NH3+] 82241618 486807996 /nfs/dbraw/zinc/80/79/96/486807996.db2.gz GSABKJIPFOIKHX-SECBINFHSA-N 2 0 199.298 -0.064 10 0 ABAERP C[C@H](C[NH3+])NC(=O)[C@H]1CC[NH2+]C1 82240034 486808006 /nfs/dbraw/zinc/80/80/06/486808006.db2.gz GGCIJDTZFBSTIA-RQJHMYQMSA-N 2 0 171.244 -0.941 10 0 ABAERP C[C@@H]([NH3+])CNC(=O)[C@@H]1CC[NH2+]C1 82240028 486808015 /nfs/dbraw/zinc/80/80/15/486808015.db2.gz CRZOMKLVKYKBFT-RNFRBKRXSA-N 2 0 171.244 -0.941 10 0 ABAERP C[C@@H]1C[NH2+]C[C@H]1C(=O)N1CC[NH2+]CC1 82559236 486814676 /nfs/dbraw/zinc/81/46/76/486814676.db2.gz WFWOTRVYBZQUNL-RKDXNWHRSA-N 2 0 197.282 -0.726 10 0 ABAERP C[C@@H]1C[NH2+]C[C@H]1C(=O)NCCC[NH3+] 82559762 486814876 /nfs/dbraw/zinc/81/48/76/486814876.db2.gz MFKNRLKRJFMNJR-HTQZYQBOSA-N 2 0 185.271 -0.693 10 0 ABAERP C[C@@H]1C[NH2+]C[C@H]1C(=O)NCC[NH+](C)C 82558702 486815089 /nfs/dbraw/zinc/81/50/89/486815089.db2.gz WXOZZZQWXKSGMB-RKDXNWHRSA-N 2 0 199.298 -0.480 10 0 ABAERP CC(C)[C@H]([NH3+])CC(=O)N1CC[NH2+]CC1 82638634 486821468 /nfs/dbraw/zinc/82/14/68/486821468.db2.gz LDTOZAIJMJCTHN-SECBINFHSA-N 2 0 199.298 -0.208 10 0 ABAERP CC(C)[C@@H]([NH3+])CC(=O)N1CC[NH2+]CC1 82638635 486821655 /nfs/dbraw/zinc/82/16/55/486821655.db2.gz LDTOZAIJMJCTHN-VIFPVBQESA-N 2 0 199.298 -0.208 10 0 ABAERP CC(C)([NH3+])CC(=O)NCCC[NH3+] 82772258 486826143 /nfs/dbraw/zinc/82/61/43/486826143.db2.gz RLJHDQBFYBPTLV-UHFFFAOYSA-N 2 0 173.260 -0.421 10 0 ABAERP [NH3+]CCCNC(=O)[C@@H]1CCC[C@@H]1[NH3+] 82921323 486828585 /nfs/dbraw/zinc/82/85/85/486828585.db2.gz GGPPSWCOFHKYEG-SFYZADRCSA-N 2 0 185.271 -0.421 10 0 ABAERP CCC[C@@H]([NH3+])C(=O)NCCC[NH2+]C 83341315 486832938 /nfs/dbraw/zinc/83/29/38/486832938.db2.gz XWTCQJQOWNINKC-MRVPVSSYSA-N 2 0 187.287 -0.161 10 0 ABAERP C[N@@H+]1CCC[C@H](NC(=O)C2([NH3+])CC2)C1 83835301 486843595 /nfs/dbraw/zinc/84/35/95/486843595.db2.gz QXOXPFLXXJOGDP-QMMMGPOBSA-N 2 0 197.282 -0.312 10 0 ABAERP C[N@@H+]1CCC[C@@H](NC(=O)C2([NH3+])CC2)C1 83835303 486843858 /nfs/dbraw/zinc/84/38/58/486843858.db2.gz QXOXPFLXXJOGDP-MRVPVSSYSA-N 2 0 197.282 -0.312 10 0 ABAERP CC[N@@H+]1CCC[C@@H]1CN(C)C(=O)C[NH3+] 83889416 486845792 /nfs/dbraw/zinc/84/57/92/486845792.db2.gz ZEPPFLKJNWCBDQ-SECBINFHSA-N 2 0 199.298 -0.112 10 0 ABAERP CC[N@@H+]1CCC[C@H]1CN(C)C(=O)C[NH3+] 83889417 486846443 /nfs/dbraw/zinc/84/64/43/486846443.db2.gz ZEPPFLKJNWCBDQ-VIFPVBQESA-N 2 0 199.298 -0.112 10 0 ABAERP [NH3+]CCCNC(=O)[C@H]1CCC[C@@H]1C[NH3+] 84310185 486857974 /nfs/dbraw/zinc/85/79/74/486857974.db2.gz DQECXZIIQJBNBA-BDAKNGLRSA-N 2 0 199.298 -0.174 10 0 ABAERP [NH3+]CCCNC(=O)[C@@H]1CCC[C@@H]1C[NH3+] 84310179 486858067 /nfs/dbraw/zinc/85/80/67/486858067.db2.gz DQECXZIIQJBNBA-RKDXNWHRSA-N 2 0 199.298 -0.174 10 0 ABAERP [NH3+]CCNC(=O)[C@H]1CCC[C@@H]1C[NH3+] 84310172 486858208 /nfs/dbraw/zinc/85/82/08/486858208.db2.gz UGWYZOGKNGTNRN-SFYZADRCSA-N 2 0 185.271 -0.564 10 0 ABAERP [NH3+]CCNC(=O)[C@H]1CCC[C@H]1C[NH3+] 84310177 486858254 /nfs/dbraw/zinc/85/82/54/486858254.db2.gz UGWYZOGKNGTNRN-YUMQZZPRSA-N 2 0 185.271 -0.564 10 0 ABAERP [NH3+]CCCNC(=O)[C@H]1CCC[C@H]1C[NH3+] 84310188 486858286 /nfs/dbraw/zinc/85/82/86/486858286.db2.gz DQECXZIIQJBNBA-IUCAKERBSA-N 2 0 199.298 -0.174 10 0 ABAERP [NH3+]CCCNC(=O)[C@@H]1CCC[C@H]1C[NH3+] 84310182 486858432 /nfs/dbraw/zinc/85/84/32/486858432.db2.gz DQECXZIIQJBNBA-DTWKUNHWSA-N 2 0 199.298 -0.174 10 0 ABAERP [NH3+]CCNC(=O)[C@@H]1CCC[C@H]1C[NH3+] 84310163 486858462 /nfs/dbraw/zinc/85/84/62/486858462.db2.gz UGWYZOGKNGTNRN-JGVFFNPUSA-N 2 0 185.271 -0.564 10 0 ABAERP [NH3+]CCNC(=O)[C@@H]1CCC[C@@H]1C[NH3+] 84310161 486858466 /nfs/dbraw/zinc/85/84/66/486858466.db2.gz UGWYZOGKNGTNRN-HTQZYQBOSA-N 2 0 185.271 -0.564 10 0 ABAERP C[NH+](C)CCNC(=O)C[C@H]1CC[NH2+]C1 84381380 486860305 /nfs/dbraw/zinc/86/03/05/486860305.db2.gz OCTPTRFHYGLMNK-SECBINFHSA-N 2 0 199.298 -0.336 10 0 ABAERP C[NH+](C)CCNC(=O)[C@H]1CC[C@H]([NH3+])C1 85008948 486863158 /nfs/dbraw/zinc/86/31/58/486863158.db2.gz UZTYFGPQNRSHML-IUCAKERBSA-N 2 0 199.298 -0.208 10 0 ABAERP C[NH+](C)CCNC(=O)[C@@H]1CC[C@H]([NH3+])C1 85008945 486863250 /nfs/dbraw/zinc/86/32/50/486863250.db2.gz UZTYFGPQNRSHML-BDAKNGLRSA-N 2 0 199.298 -0.208 10 0 ABAERP [NH3+]CCCNC(=O)[C@@H]1CC[C@@H]([NH3+])C1 85011861 486863309 /nfs/dbraw/zinc/86/33/09/486863309.db2.gz NQWSQQZOZNWWBF-HTQZYQBOSA-N 2 0 185.271 -0.421 10 0 ABAERP [NH3+]CCCNC(=O)[C@@H]1CC[C@H]([NH3+])C1 85011858 486863420 /nfs/dbraw/zinc/86/34/20/486863420.db2.gz NQWSQQZOZNWWBF-SFYZADRCSA-N 2 0 185.271 -0.421 10 0 ABAERP [NH3+]CCNC(=O)[C@@H]1CC[C@@H]([NH3+])C1 85011848 486863433 /nfs/dbraw/zinc/86/34/33/486863433.db2.gz ZZLQJOVMLKDHRF-RNFRBKRXSA-N 2 0 171.244 -0.811 10 0 ABAERP C[NH+](C)CCNC(=O)[C@H]1CC[C@@H]([NH3+])C1 85008951 486863455 /nfs/dbraw/zinc/86/34/55/486863455.db2.gz UZTYFGPQNRSHML-DTWKUNHWSA-N 2 0 199.298 -0.208 10 0 ABAERP [NH3+][C@@H]1CC[C@@H](C(=O)N2CC[NH2+]CC2)C1 85010275 486863469 /nfs/dbraw/zinc/86/34/69/486863469.db2.gz DVRVEWHTQQCJNB-RKDXNWHRSA-N 2 0 197.282 -0.454 10 0 ABAERP [NH3+]CCNC(=O)[C@@H]1CC[C@H]([NH3+])C1 85011845 486863486 /nfs/dbraw/zinc/86/34/86/486863486.db2.gz ZZLQJOVMLKDHRF-RQJHMYQMSA-N 2 0 171.244 -0.811 10 0 ABAERP C[NH+](C)CCNC(=O)[C@@H]1CC[C@@H]([NH3+])C1 85008950 486863514 /nfs/dbraw/zinc/86/35/14/486863514.db2.gz UZTYFGPQNRSHML-RKDXNWHRSA-N 2 0 199.298 -0.208 10 0 ABAERP [NH3+]CCNC(=O)[C@H]1CC[C@@H]([NH3+])C1 85011856 486863522 /nfs/dbraw/zinc/86/35/22/486863522.db2.gz ZZLQJOVMLKDHRF-NKWVEPMBSA-N 2 0 171.244 -0.811 10 0 ABAERP [NH3+][C@H]1CC[C@@H](C(=O)N2CC[NH2+]CC2)C1 85010272 486863536 /nfs/dbraw/zinc/86/35/36/486863536.db2.gz DVRVEWHTQQCJNB-BDAKNGLRSA-N 2 0 197.282 -0.454 10 0 ABAERP [NH3+][C@H]1CC[C@H](C(=O)N2CC[NH2+]CC2)C1 85010278 486863549 /nfs/dbraw/zinc/86/35/49/486863549.db2.gz DVRVEWHTQQCJNB-IUCAKERBSA-N 2 0 197.282 -0.454 10 0 ABAERP [NH3+]CCNC(=O)[C@H]1CC[C@H]([NH3+])C1 85011851 486863566 /nfs/dbraw/zinc/86/35/66/486863566.db2.gz ZZLQJOVMLKDHRF-BQBZGAKWSA-N 2 0 171.244 -0.811 10 0 ABAERP [NH3+]CCCNC(=O)[C@H]1CC[C@@H]([NH3+])C1 85011865 486863578 /nfs/dbraw/zinc/86/35/78/486863578.db2.gz NQWSQQZOZNWWBF-JGVFFNPUSA-N 2 0 185.271 -0.421 10 0 ABAERP [NH3+]CCCNC(=O)[C@H]1CC[C@H]([NH3+])C1 85011863 486863585 /nfs/dbraw/zinc/86/35/85/486863585.db2.gz NQWSQQZOZNWWBF-YUMQZZPRSA-N 2 0 185.271 -0.421 10 0 ABAERP [NH3+][C@@H]1CC[C@H](C(=O)N2CC[NH2+]CC2)C1 85010281 486863609 /nfs/dbraw/zinc/86/36/09/486863609.db2.gz DVRVEWHTQQCJNB-DTWKUNHWSA-N 2 0 197.282 -0.454 10 0 ABAERP C[NH2+]C[C@H](C)C(=O)NCCC[NH3+] 86067915 486873213 /nfs/dbraw/zinc/87/32/13/486873213.db2.gz PCQCUWCDZHBWLW-ZETCQYMHSA-N 2 0 173.260 -0.693 10 0 ABAERP C[NH2+]C[C@@H](C)C(=O)NCCC[NH3+] 86067916 486873642 /nfs/dbraw/zinc/87/36/42/486873642.db2.gz PCQCUWCDZHBWLW-SSDOTTSWSA-N 2 0 173.260 -0.693 10 0 ABAERP C[C@@H]1[NH2+]CC[C@H]1C(=O)NCCC[NH3+] 86271547 486876337 /nfs/dbraw/zinc/87/63/37/486876337.db2.gz OOLFXEBKBATPHA-JGVFFNPUSA-N 2 0 185.271 -0.551 10 0 ABAERP C[C@H]1[NH2+]CC[C@@H]1C(=O)NCCC[NH3+] 86271548 486876350 /nfs/dbraw/zinc/87/63/50/486876350.db2.gz OOLFXEBKBATPHA-SFYZADRCSA-N 2 0 185.271 -0.551 10 0 ABAERP C[C@H]1[NH2+]CC[C@H]1C(=O)NCCC[NH3+] 86271546 486876753 /nfs/dbraw/zinc/87/67/53/486876753.db2.gz OOLFXEBKBATPHA-HTQZYQBOSA-N 2 0 185.271 -0.551 10 0 ABAERP C[C@@H]1[NH2+]CC[C@@H]1C(=O)NCCC[NH3+] 86271549 486876957 /nfs/dbraw/zinc/87/69/57/486876957.db2.gz OOLFXEBKBATPHA-YUMQZZPRSA-N 2 0 185.271 -0.551 10 0 ABAERP [NH3+]CCCNC(=O)CC1([NH3+])CCC1 86853437 486888504 /nfs/dbraw/zinc/88/85/04/486888504.db2.gz STAYOQCAEOVVOZ-UHFFFAOYSA-N 2 0 185.271 -0.277 10 0 ABAERP C[NH2+]CCCN(C)C(=O)[C@@H](C)[NH2+]C 87471764 486896467 /nfs/dbraw/zinc/89/64/67/486896467.db2.gz DXWMQNZKDVRQQV-MRVPVSSYSA-N 2 0 187.287 -0.338 10 0 ABAERP C[NH2+]CCCN(C)C(=O)[C@H]1CC[NH2+]C1 87471708 486896606 /nfs/dbraw/zinc/89/66/06/486896606.db2.gz FAABATIXZUSJJK-VIFPVBQESA-N 2 0 199.298 -0.336 10 0 ABAERP C[NH2+]CCCN(C)C(=O)[C@@H]1CC[NH2+]C1 87471707 486896629 /nfs/dbraw/zinc/89/66/29/486896629.db2.gz FAABATIXZUSJJK-SECBINFHSA-N 2 0 199.298 -0.336 10 0 ABAERP C[NH2+]CCCN(C)C(=O)C[NH3+] 87471673 486896773 /nfs/dbraw/zinc/89/67/73/486896773.db2.gz FLYLYBNJWOYQMM-UHFFFAOYSA-N 2 0 159.233 -0.987 10 0 ABAERP [NH3+]CCCNC(=O)C1([NH3+])CCC1 88050775 486908888 /nfs/dbraw/zinc/90/88/88/486908888.db2.gz PRAWJSGCLPEJHR-UHFFFAOYSA-N 2 0 171.244 -0.667 10 0 ABAERP [NH3+]CCCNC(=O)CC[C@H]1CC[NH2+]C1 134541457 486941087 /nfs/dbraw/zinc/94/10/87/486941087.db2.gz DIOLGXDNCAPKEQ-VIFPVBQESA-N 2 0 199.298 -0.159 10 0 ABAERP [NH3+]CCCNC(=O)CC[C@@H]1CC[NH2+]C1 134541438 486941253 /nfs/dbraw/zinc/94/12/53/486941253.db2.gz DIOLGXDNCAPKEQ-SECBINFHSA-N 2 0 199.298 -0.159 10 0 ABAERP C1CC(COC2C[NH2+]C2)CC[NH2+]1 146913722 486952799 /nfs/dbraw/zinc/95/27/99/486952799.db2.gz JCKXOEQGNFDGPO-UHFFFAOYSA-N 2 0 170.256 -0.026 10 0 ABAERP COC(=O)CCN1CCC[C@H]1C[NH3+] 147657816 486955739 /nfs/dbraw/zinc/95/57/39/486955739.db2.gz NADSAHOXDDCUHF-QMMMGPOBSA-N 2 0 186.255 -0.027 10 0 ABAERP C[NH2+]CCCN(C)CC[NH3+] 149910005 486961383 /nfs/dbraw/zinc/96/13/83/486961383.db2.gz HDTBNRYCRIETQI-UHFFFAOYSA-N 2 0 145.250 -0.514 10 0 ABAERP C[C@H]([NH3+])[C@H](C)C(=O)NCCC[NH3+] 156776763 486962254 /nfs/dbraw/zinc/96/22/54/486962254.db2.gz RYTDNNBWYOZBFR-BQBZGAKWSA-N 2 0 173.260 -0.565 10 0 ABAERP C[C@H](C(=O)NCCC[NH3+])[C@@H](C)[NH3+] 156776482 486962262 /nfs/dbraw/zinc/96/22/62/486962262.db2.gz RYTDNNBWYOZBFR-NKWVEPMBSA-N 2 0 173.260 -0.565 10 0 ABAERP C[C@@H]([NH3+])[C@@H](C)C(=O)NCCC[NH3+] 156776621 486962585 /nfs/dbraw/zinc/96/25/85/486962585.db2.gz RYTDNNBWYOZBFR-RNFRBKRXSA-N 2 0 173.260 -0.565 10 0 ABAERP C[C@H]([NH3+])[C@@H](C)C(=O)NCCC[NH3+] 156776906 486962823 /nfs/dbraw/zinc/96/28/23/486962823.db2.gz RYTDNNBWYOZBFR-RQJHMYQMSA-N 2 0 173.260 -0.565 10 0 ABAERP C[C@@H]1CC[NH2+][C@H](C(=O)NCCC[NH3+])C1 167421052 486999131 /nfs/dbraw/zinc/99/91/31/486999131.db2.gz OHUWGZICLGTLLE-BDAKNGLRSA-N 2 0 199.298 -0.161 10 0 ABAERP C[C@H]1CC[NH2+][C@H](C(=O)NCCC[NH3+])C1 167421158 486999356 /nfs/dbraw/zinc/99/93/56/486999356.db2.gz OHUWGZICLGTLLE-IUCAKERBSA-N 2 0 199.298 -0.161 10 0 ABAERP C[C@@H]1CC[NH2+][C@@H](C(=O)NCCC[NH3+])C1 167421252 486999500 /nfs/dbraw/zinc/99/95/00/486999500.db2.gz OHUWGZICLGTLLE-RKDXNWHRSA-N 2 0 199.298 -0.161 10 0 ABAERP C[C@H]1CC[NH2+][C@@H](C(=O)NCCC[NH3+])C1 167421352 486999513 /nfs/dbraw/zinc/99/95/13/486999513.db2.gz OHUWGZICLGTLLE-DTWKUNHWSA-N 2 0 199.298 -0.161 10 0 ABAERP CC[NH+](CC)CC(=O)NC[C@@H](C)[NH3+] 194888786 487009708 /nfs/dbraw/zinc/00/97/08/487009708.db2.gz HHQIZXGNYZFQBH-MRVPVSSYSA-N 2 0 187.287 -0.208 10 0 ABAERP CC[NH+](CC)CC(=O)NC[C@H](C)[NH3+] 194888801 487009752 /nfs/dbraw/zinc/00/97/52/487009752.db2.gz HHQIZXGNYZFQBH-QMMMGPOBSA-N 2 0 187.287 -0.208 10 0 ABAERP C[N@@H+]1CC[C@H](CC(=O)NCCC[NH3+])C1 211297600 487020941 /nfs/dbraw/zinc/02/09/41/487020941.db2.gz WHTRSMHOSYCOOO-SECBINFHSA-N 2 0 199.298 -0.207 10 0 ABAERP C[N@@H+]1CC[C@@H](CC(=O)NCCC[NH3+])C1 211297666 487021485 /nfs/dbraw/zinc/02/14/85/487021485.db2.gz WHTRSMHOSYCOOO-VIFPVBQESA-N 2 0 199.298 -0.207 10 0 ABAERP C[C@@H](C[NH3+])CNC(=O)[C@@H]1CC[NH2+]C1 211468961 487021896 /nfs/dbraw/zinc/02/18/96/487021896.db2.gz GDUZOPBAJDLLLN-JGVFFNPUSA-N 2 0 185.271 -0.693 10 0 ABAERP C[C@H](C[NH3+])CNC(=O)[C@@H]1CC[NH2+]C1 211469029 487021904 /nfs/dbraw/zinc/02/19/04/487021904.db2.gz GDUZOPBAJDLLLN-HTQZYQBOSA-N 2 0 185.271 -0.693 10 0 ABAERP [NH3+]CCCN1C[C@@H]2C[C@H]1C[NH2+]2 213723367 487024136 /nfs/dbraw/zinc/02/41/36/487024136.db2.gz UDGPOFNNLXKFRH-YUMQZZPRSA-N 2 0 155.245 -0.619 10 0 ABAERP CC[C@@]1(C(=O)NCCC[NH3+])CCC[NH2+]1 215345830 487025595 /nfs/dbraw/zinc/02/55/95/487025595.db2.gz WJIABKOWVPIJDD-JTQLQIEISA-N 2 0 199.298 -0.016 10 0 ABAERP CC[C@]1(C(=O)NCCC[NH3+])CCC[NH2+]1 215345788 487026123 /nfs/dbraw/zinc/02/61/23/487026123.db2.gz WJIABKOWVPIJDD-SNVBAGLBSA-N 2 0 199.298 -0.016 10 0 ABAERP CO[C@@H](C)CN[C@@H]1CC[NH2+]C1 223929040 487036800 /nfs/dbraw/zinc/03/68/00/487036800.db2.gz JSYCDVSYJPDSBH-JGVFFNPUSA-N 2 0 158.245 -0.027 10 0 ABAERP CO[C@H](C)CN[C@H]1CC[NH2+]C1 223929201 487037026 /nfs/dbraw/zinc/03/70/26/487037026.db2.gz JSYCDVSYJPDSBH-SFYZADRCSA-N 2 0 158.245 -0.027 10 0 ABAERP CO[C@H](C)CN[C@@H]1CC[NH2+]C1 223929089 487037548 /nfs/dbraw/zinc/03/75/48/487037548.db2.gz JSYCDVSYJPDSBH-HTQZYQBOSA-N 2 0 158.245 -0.027 10 0 ABAERP CO[C@@H](C)CN[C@H]1CC[NH2+]C1 223929152 487037649 /nfs/dbraw/zinc/03/76/49/487037649.db2.gz JSYCDVSYJPDSBH-YUMQZZPRSA-N 2 0 158.245 -0.027 10 0 ABAERP CC[C@@H]([NH3+])C(=O)NC[C@@H]1CCC[N@@H+]1C 224046926 487038668 /nfs/dbraw/zinc/03/86/68/487038668.db2.gz JUMVOEMOTRFUIP-DTWKUNHWSA-N 2 0 199.298 -0.066 10 0 ABAERP CC[C@H]([NH3+])C(=O)NC[C@@H]1CCC[N@@H+]1C 224046974 487039037 /nfs/dbraw/zinc/03/90/37/487039037.db2.gz JUMVOEMOTRFUIP-IUCAKERBSA-N 2 0 199.298 -0.066 10 0 ABAERP C[NH2+][C@H](C)C(=O)NC[C@H]1CCC[N@@H+]1C 226077978 487045240 /nfs/dbraw/zinc/04/52/40/487045240.db2.gz INZJDLHOHQRSEE-RKDXNWHRSA-N 2 0 199.298 -0.195 10 0 ABAERP C[NH2+]CCC(=O)NC[C@@H]1CCC[N@@H+]1C 226082774 487045536 /nfs/dbraw/zinc/04/55/36/487045536.db2.gz CETQNFIEIWTLAE-VIFPVBQESA-N 2 0 199.298 -0.194 10 0 ABAERP C[C@H](C[NH3+])C(=O)NC[C@@H]1CCC[N@@H+]1C 226021427 487045630 /nfs/dbraw/zinc/04/56/30/487045630.db2.gz NVGGXZODHMPDJM-BDAKNGLRSA-N 2 0 199.298 -0.208 10 0 ABAERP C[C@@H](C[NH3+])C(=O)NC[C@@H]1CCC[N@@H+]1C 226021422 487045727 /nfs/dbraw/zinc/04/57/27/487045727.db2.gz NVGGXZODHMPDJM-IUCAKERBSA-N 2 0 199.298 -0.208 10 0 ABAERP C[NH2+][C@H](C)C(=O)NC[C@@H]1CCC[N@@H+]1C 226077958 487045743 /nfs/dbraw/zinc/04/57/43/487045743.db2.gz INZJDLHOHQRSEE-BDAKNGLRSA-N 2 0 199.298 -0.195 10 0 ABAERP C[NH2+][C@@H](C)C(=O)NC[C@@H]1CCC[N@@H+]1C 226077951 487045995 /nfs/dbraw/zinc/04/59/95/487045995.db2.gz INZJDLHOHQRSEE-IUCAKERBSA-N 2 0 199.298 -0.195 10 0 ABAERP C[C@@H]([NH3+])CC(=O)NC[C@@H]1CCC[N@@H+]1C 226394776 487051545 /nfs/dbraw/zinc/05/15/45/487051545.db2.gz NXWXZFLVZQTVDT-BDAKNGLRSA-N 2 0 199.298 -0.066 10 0 ABAERP C[C@H]([NH3+])CC(=O)NC[C@@H]1CCC[N@@H+]1C 226394782 487052021 /nfs/dbraw/zinc/05/20/21/487052021.db2.gz NXWXZFLVZQTVDT-IUCAKERBSA-N 2 0 199.298 -0.066 10 0 ABAERP C[NH2+][C@H](C)CNC(=O)C[NH+](C)C 234427502 487096971 /nfs/dbraw/zinc/09/69/71/487096971.db2.gz MBVDXRJHYLHNNS-SSDOTTSWSA-N 2 0 173.260 -0.728 10 0 ABAERP C[C@@]1(C(N)=O)CC[N@H+](CCC[NH3+])C1 235399086 487102970 /nfs/dbraw/zinc/10/29/70/487102970.db2.gz VSMIMXFBCCJEIC-SECBINFHSA-N 2 0 185.271 -0.468 10 0 ABAERP C[C@H]1C[C@@H](C(=O)NCCC[NH3+])CC[NH2+]1 235634349 487106889 /nfs/dbraw/zinc/10/68/89/487106889.db2.gz VUJBORQJCCZLII-IUCAKERBSA-N 2 0 199.298 -0.161 10 0 ABAERP C[C@]1(C(N)=O)CC[N@H+](CCC[NH3+])C1 235747291 487107222 /nfs/dbraw/zinc/10/72/22/487107222.db2.gz VSMIMXFBCCJEIC-VIFPVBQESA-N 2 0 185.271 -0.468 10 0 ABAERP [NH3+]C1(CC(=O)N2CC[NH2+]CC2)CC1 259841152 487138602 /nfs/dbraw/zinc/13/86/02/487138602.db2.gz VQOHEWPDKCNSNV-UHFFFAOYSA-N 2 0 183.255 -0.700 10 0 ABAERP C[C@H]([NH3+])C[N@@H+]1C[C@H](C(N)=O)CC[C@H]1C 299893200 487140286 /nfs/dbraw/zinc/14/02/86/487140286.db2.gz JFFWNNQNRAKONX-DJLDLDEBSA-N 2 0 199.298 -0.081 10 0 ABAERP C[C@H]([NH3+])C[N@@H+]1C[C@H](C(N)=O)CC[C@@H]1C 299893201 487140667 /nfs/dbraw/zinc/14/06/67/487140667.db2.gz JFFWNNQNRAKONX-XHNCKOQMSA-N 2 0 199.298 -0.081 10 0 ABAERP C[C@H]([NH3+])C[N@@H+]1C[C@@H](C(N)=O)CC[C@H]1C 299893202 487140775 /nfs/dbraw/zinc/14/07/75/487140775.db2.gz JFFWNNQNRAKONX-YIZRAAEISA-N 2 0 199.298 -0.081 10 0 ABAERP C[C@H]1C[NH2+]CC[C@H]1NC(=O)[C@H](C)C[NH3+] 306330459 487153579 /nfs/dbraw/zinc/15/35/79/487153579.db2.gz PFKGMMRJJJTTMH-HRDYMLBCSA-N 2 0 199.298 -0.305 10 0 ABAERP C[C@H]1C[NH2+]CC[C@@H]1NC(=O)[C@H](C)C[NH3+] 306330462 487153607 /nfs/dbraw/zinc/15/36/07/487153607.db2.gz PFKGMMRJJJTTMH-VGMNWLOBSA-N 2 0 199.298 -0.305 10 0 ABAERP [NH3+][C@H]1CC[C@H](C(=O)N2CC[C@H]([NH3+])C2)C1 306329979 487153750 /nfs/dbraw/zinc/15/37/50/487153750.db2.gz ALYOEAOTBOYPHI-CIUDSAMLSA-N 2 0 197.282 -0.327 10 0 ABAERP C[C@H](C[NH3+])C(=O)N[C@@H]1CC[NH2+]C[C@H]1C 306330460 487153779 /nfs/dbraw/zinc/15/37/79/487153779.db2.gz PFKGMMRJJJTTMH-IWSPIJDZSA-N 2 0 199.298 -0.305 10 0 ABAERP C[C@H](C[NH3+])C(=O)N[C@H]1CC[NH2+]C[C@H]1C 306330458 487153809 /nfs/dbraw/zinc/15/38/09/487153809.db2.gz PFKGMMRJJJTTMH-HLTSFMKQSA-N 2 0 199.298 -0.305 10 0 ABAERP O=C(NCC1C[NH2+]C1)[C@H]1CCCC[NH2+]1 306330363 487153850 /nfs/dbraw/zinc/15/38/50/487153850.db2.gz BLBXHDHEHDSKPP-SECBINFHSA-N 2 0 197.282 -0.536 10 0 ABAERP O=C(NCC1C[NH2+]C1)[C@@H]1CCCC[NH2+]1 306330364 487153976 /nfs/dbraw/zinc/15/39/76/487153976.db2.gz BLBXHDHEHDSKPP-VIFPVBQESA-N 2 0 197.282 -0.536 10 0 ABAERP [NH3+]CC(=O)N[C@@H]1CCC[C@H]1C[NH3+] 306504712 487159039 /nfs/dbraw/zinc/15/90/39/487159039.db2.gz RHWLVONYSVIZHE-NKWVEPMBSA-N 2 0 171.244 -0.811 10 0 ABAERP [NH3+]CC(=O)N[C@H]1CCC[C@H]1C[NH3+] 306504710 487159138 /nfs/dbraw/zinc/15/91/38/487159138.db2.gz RHWLVONYSVIZHE-BQBZGAKWSA-N 2 0 171.244 -0.811 10 0 ABAERP [NH3+]CC(=O)N[C@H]1CCC[C@@H]1C[NH3+] 306504714 487159145 /nfs/dbraw/zinc/15/91/45/487159145.db2.gz RHWLVONYSVIZHE-RQJHMYQMSA-N 2 0 171.244 -0.811 10 0 ABAERP [NH3+]CC(=O)N[C@@H]1CCC[C@@H]1C[NH3+] 306504713 487159191 /nfs/dbraw/zinc/15/91/91/487159191.db2.gz RHWLVONYSVIZHE-RNFRBKRXSA-N 2 0 171.244 -0.811 10 0 ABAERP [NH3+][C@@H]1CC[C@@H](C(=O)N[C@H]2CC[NH2+]C2)C1 306631883 487162772 /nfs/dbraw/zinc/16/27/72/487162772.db2.gz AJSFTKMPTUZONW-HLTSFMKQSA-N 2 0 197.282 -0.408 10 0 ABAERP [NH3+]CCC(=O)N1C[C@H]2[C@H]([NH3+])CC[C@H]2C1 306646886 487162898 /nfs/dbraw/zinc/16/28/98/487162898.db2.gz BDWKRQDXCCUXNN-DJLDLDEBSA-N 2 0 197.282 -0.469 10 0 ABAERP [NH3+]CCC(=O)N1C[C@H]2[C@@H]([NH3+])CC[C@H]2C1 306646888 487162963 /nfs/dbraw/zinc/16/29/63/487162963.db2.gz BDWKRQDXCCUXNN-YIZRAAEISA-N 2 0 197.282 -0.469 10 0 ABAERP [NH3+][C@@H]1CC[C@H](C(=O)N[C@H]2CC[NH2+]C2)C1 306631885 487163155 /nfs/dbraw/zinc/16/31/55/487163155.db2.gz AJSFTKMPTUZONW-YIZRAAEISA-N 2 0 197.282 -0.408 10 0 ABAERP C[C@@H]1[C@H]([NH3+])CCN1C(=O)[C@@H]1CC[NH2+]C1 306657019 487163686 /nfs/dbraw/zinc/16/36/86/487163686.db2.gz HNOYBUQKNKCGJL-IWSPIJDZSA-N 2 0 197.282 -0.456 10 0 ABAERP C[C@@H]1[C@@H]([NH3+])CCN1C(=O)[C@@H]1CC[NH2+]C1 306657018 487163692 /nfs/dbraw/zinc/16/36/92/487163692.db2.gz HNOYBUQKNKCGJL-HLTSFMKQSA-N 2 0 197.282 -0.456 10 0 ABAERP CC[C@H]([NH3+])C(=O)N1CC[C@H]([NH3+])[C@H]1C 306685306 487165336 /nfs/dbraw/zinc/16/53/36/487165336.db2.gz CFKLTTNEWJGRIT-CSMHCCOUSA-N 2 0 185.271 -0.328 10 0 ABAERP C[C@@H]([NH3+])C(=O)N(C)[C@@H]1CCC[NH2+]CC1 306676571 487164510 /nfs/dbraw/zinc/16/45/10/487164510.db2.gz WMHDRJBABFHJSM-RKDXNWHRSA-N 2 0 199.298 -0.066 10 0 ABAERP C[C@@H]([NH3+])C(=O)N(C)[C@H]1CCC[NH2+]CC1 306676570 487164544 /nfs/dbraw/zinc/16/45/44/487164544.db2.gz WMHDRJBABFHJSM-BDAKNGLRSA-N 2 0 199.298 -0.066 10 0 ABAERP CC[C@H]([NH3+])C(=O)N1CC[C@@H]([NH3+])[C@@H]1C 306685305 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CC(C)(C[NH3+])CC[N@@H+]1CC[C@H]1C(N)=O 757141456 582462094 /nfs/dbraw/zinc/46/20/94/582462094.db2.gz DCHFWCXFGIUSOG-QMMMGPOBSA-N 2 0 199.298 -0.079 10 0 ABAERP CC(C)(C[NH3+])CC[N@@H+]1CC[C@@H]1C(N)=O 757141322 582462356 /nfs/dbraw/zinc/46/23/56/582462356.db2.gz DCHFWCXFGIUSOG-MRVPVSSYSA-N 2 0 199.298 -0.079 10 0 ABAERP NC(=O)[C@@H]1CC[N@@H+]1CCCC[NH3+] 757141080 582462481 /nfs/dbraw/zinc/46/24/81/582462481.db2.gz CZELRNKMUKSXFM-ZETCQYMHSA-N 2 0 171.244 -0.715 10 0 ABAERP NC(=O)[C@H]1CC[N@@H+]1CC1CC([NH3+])C1 757140803 582462497 /nfs/dbraw/zinc/46/24/97/582462497.db2.gz BKKKQCPKQDRZLT-KAVNDROISA-N 2 0 183.255 -0.717 10 0 ABAERP NC(=O)[C@@H]1CC[N@@H+]1CCCCC[NH3+] 757142926 582462990 /nfs/dbraw/zinc/46/29/90/582462990.db2.gz GRXPQPWHLWLUEG-QMMMGPOBSA-N 2 0 185.271 -0.325 10 0 ABAERP NC(=O)[C@H]1CC[N@@H+]1CCCCC[NH3+] 757142914 582463005 /nfs/dbraw/zinc/46/30/05/582463005.db2.gz GRXPQPWHLWLUEG-MRVPVSSYSA-N 2 0 185.271 -0.325 10 0 ABAERP C[C@H](CCC[NH3+])[N@@H+]1CC[C@@H]1C(N)=O 757144856 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Cn1c(CC[NH3+])nc2c1CC[C@@H]([NH3+])C2 76123236 169032224 /nfs/dbraw/zinc/03/22/24/169032224.db2.gz BBZSIMBJQRRWLS-SSDOTTSWSA-N 2 0 194.282 -0.263 10 0 ABAERP Cn1c(CC[NH3+])nc2c1CC[C@H]([NH3+])C2 76123237 169032237 /nfs/dbraw/zinc/03/22/37/169032237.db2.gz BBZSIMBJQRRWLS-ZETCQYMHSA-N 2 0 194.282 -0.263 10 0 ABAERP Cn1c(N)[nH+]c2c1CC[C@H]([NH3+])C2 76122436 169032319 /nfs/dbraw/zinc/03/23/19/169032319.db2.gz WTMOIWFVRKSXCQ-YFKPBYRVSA-N 2 0 166.228 -0.182 10 0 ABAERP Cn1c(C[NH3+])ccc1C(N)=[NH2+] 39080297 169033216 /nfs/dbraw/zinc/03/32/16/169033216.db2.gz YELNAWCFMHWAQG-UHFFFAOYSA-N 2 0 152.201 -0.232 10 0 in-vitro ABAERP Cn1cc(C[NH2+]CCC[NH3+])cn1 2538225 169038009 /nfs/dbraw/zinc/03/80/09/169038009.db2.gz GPHIBHANNDAINQ-UHFFFAOYSA-N 2 0 168.244 -0.142 10 0 ABAERP Cn1cc(C[NH3+])cc1C(N)=[NH2+] 39080274 169038456 /nfs/dbraw/zinc/03/84/56/169038456.db2.gz DOVCUCQMMYPADA-UHFFFAOYSA-N 2 0 152.201 -0.232 10 0 in-vitro ABAERP Cn1cc[nH+]c1NCC[NH3+] 50605482 169051337 /nfs/dbraw/zinc/05/13/37/169051337.db2.gz DBGJJIBGDSWXRI-UHFFFAOYSA-N 2 0 140.190 -0.209 10 0 ABAERP Cn1cc[nH+]c1N[C@@H]1C[C@H]1[NH3+] 50606768 169053340 /nfs/dbraw/zinc/05/33/40/169053340.db2.gz KVUGKAXBGZWIPU-PHDIDXHHSA-N 2 0 152.201 -0.068 10 0 ABAERP Cn1cc[nH+]c1N[C@H]1C[C@@H]1[NH3+] 50606766 169054020 /nfs/dbraw/zinc/05/40/20/169054020.db2.gz KVUGKAXBGZWIPU-WDSKDSINSA-N 2 0 152.201 -0.068 10 0 ABAERP Cn1cc[nH+]c1N[C@@H]1C[C@@H]1[NH3+] 50606762 169054121 /nfs/dbraw/zinc/05/41/21/169054121.db2.gz KVUGKAXBGZWIPU-NTSWFWBYSA-N 2 0 152.201 -0.068 10 0 ABAERP Cn1cc[nH+]c1N[C@H]1C[C@H]1[NH3+] 50606771 169054186 /nfs/dbraw/zinc/05/41/86/169054186.db2.gz KVUGKAXBGZWIPU-RITPCOANSA-N 2 0 152.201 -0.068 10 0 ABAERP Cn1cnc(C[NH3+])c1C[NH3+] 19051362 169055743 /nfs/dbraw/zinc/05/57/43/169055743.db2.gz UNJMXXJCXIXCEN-UHFFFAOYSA-N 2 0 140.190 -0.663 10 0 ABAERP NC(=O)CC[N@@H+]1CC[C@H](C[NH3+])C1 50249120 169216525 /nfs/dbraw/zinc/21/65/25/169216525.db2.gz GCTMQASYMMMEMW-SSDOTTSWSA-N 2 0 171.244 -0.858 10 0 ABAERP [NH3+]C[C@H]1CCC[C@@H]1NC(=O)C1C[NH2+]C1 306862844 169216557 /nfs/dbraw/zinc/21/65/57/169216557.db2.gz HRQRSCFVZMZGMH-APPZFPTMSA-N 2 0 197.282 -0.551 10 0 ABAERP [NH3+]C[C@H]1CCC[C@H]1NC(=O)C1C[NH2+]C1 306862850 169216613 /nfs/dbraw/zinc/21/66/13/169216613.db2.gz HRQRSCFVZMZGMH-VXNVDRBHSA-N 2 0 197.282 -0.551 10 0 ABAERP [NH3+]C[C@H]1CCC[C@@H]1NC(=O)C1([NH3+])CC1 307563912 169216690 /nfs/dbraw/zinc/21/66/90/169216690.db2.gz AXFYOPVSCSVQCP-SFYZADRCSA-N 2 0 197.282 -0.279 10 0 ABAERP NNC(=[NH2+])C[C@H]1CCCC[NH2+]1 39136693 169135757 /nfs/dbraw/zinc/13/57/57/169135757.db2.gz SCSCMERPQXYKCJ-ZCFIWIBFSA-N 2 0 156.233 -0.041 10 0 ABAERP NC(=[NH2+])CC[N@@H+]1CCC[C@@H](O)C1 42468716 169135928 /nfs/dbraw/zinc/13/59/28/169135928.db2.gz UKICYCDMTJYFIY-SSDOTTSWSA-N 2 0 171.244 -0.231 10 0 ABAERP NC(=[NH2+])CC[NH+]1CCC(O)CC1 19427375 169136125 /nfs/dbraw/zinc/13/61/25/169136125.db2.gz KEPFMHNWJQGVNL-UHFFFAOYSA-N 2 0 171.244 -0.231 10 0 ABAERP NC(=[NH2+])CCNC(=O)[C@@H]1CC[C@H]([NH3+])C1 4214812 169136249 /nfs/dbraw/zinc/13/62/49/169136249.db2.gz YLJXZSWHZFXCDY-RQJHMYQMSA-N 2 0 198.270 -0.444 10 0 in-vitro ABAERP NNC(=[NH2+])C[C@@H]1CCCC[NH2+]1 39136692 169136298 /nfs/dbraw/zinc/13/62/98/169136298.db2.gz SCSCMERPQXYKCJ-LURJTMIESA-N 2 0 156.233 -0.041 10 0 ABAERP NC(=[NH2+])CC1=[NH+]CCN1 39132844 169137036 /nfs/dbraw/zinc/13/70/36/169137036.db2.gz BFUJVVPREVZEIP-UHFFFAOYSA-N 2 0 126.163 -0.686 10 0 ABAERP NC(=[NH2+])NCCCSC(N)=[NH2+] 40567783 169137314 /nfs/dbraw/zinc/13/73/14/169137314.db2.gz GQHHOUFHSUFKFZ-UHFFFAOYSA-N 2 0 175.261 -0.514 10 0 ABAERP NC(=[NH2+])NC(=[NH2+])NCc1ccoc1 3819304 169137400 /nfs/dbraw/zinc/13/74/00/169137400.db2.gz AZWDIJVDYHWJRN-UHFFFAOYSA-N 2 0 181.199 -0.213 10 0 ABAERP NC(=[NH2+])NCCCCSC(N)=[NH2+] 33878601 169137598 /nfs/dbraw/zinc/13/75/98/169137598.db2.gz KNNHSTUKWZDIQZ-UHFFFAOYSA-N 2 0 189.288 -0.124 10 0 ABAERP NC(=[NH2+])NCCCCCNC(N)=[NH2+] 2032950 169137756 /nfs/dbraw/zinc/13/77/56/169137756.db2.gz FIHKQNOFFQZHRM-UHFFFAOYSA-N 2 0 186.263 -0.877 10 0 ABAERP NC(=[NH2+])NC(=[NH2+])NCc1ccco1 5843058 169138234 /nfs/dbraw/zinc/13/82/34/169138234.db2.gz WXIHLCZQQGEOKH-UHFFFAOYSA-N 2 0 181.199 -0.213 10 0 ABAERP NC(=[NH2+])NC(=[NH2+])N1CCC1 26510257 169138314 /nfs/dbraw/zinc/13/83/14/169138314.db2.gz RBHFFJFCOMNBCV-UHFFFAOYSA-N 2 0 141.178 -0.890 10 0 ABAERP NC(=[NH2+])N1CCC[NH2+]CC1 34291010 169138576 /nfs/dbraw/zinc/13/85/76/169138576.db2.gz PJTQIRFZJBCZCQ-UHFFFAOYSA-N 2 0 142.206 -0.825 10 0 ABAERP NC(=[NH2+])N[C@H]1CC[N@@H+](C2CC2)C1 52035829 169139106 /nfs/dbraw/zinc/13/91/06/169139106.db2.gz XKXZTTXUMZJICP-LURJTMIESA-N 2 0 168.244 -0.294 10 0 ABAERP NC(=[NH2+])N[C@@H]1CC[N@@H+]2CCC[C@@H]12 52035869 169139158 /nfs/dbraw/zinc/13/91/58/169139158.db2.gz WDRKZWBJGZGWAC-RQJHMYQMSA-N 2 0 168.244 -0.294 10 0 ABAERP NC(=[NH2+])N[C@@H]1CC[N@@H+]2CCC[C@H]12 52035865 169139188 /nfs/dbraw/zinc/13/91/88/169139188.db2.gz WDRKZWBJGZGWAC-RNFRBKRXSA-N 2 0 168.244 -0.294 10 0 ABAERP NC(=[NH2+])N[C@@H]1C[NH+]2CCC1CC2 52019529 169139316 /nfs/dbraw/zinc/13/93/16/169139316.db2.gz GKBDNCIZYBANRC-SSDOTTSWSA-N 2 0 168.244 -0.436 10 0 ABAERP NC(=[NH2+])[C@H]1CCN1 71295446 169139524 /nfs/dbraw/zinc/13/95/24/169139524.db2.gz JQAXMIRHPUQOBI-GSVOUGTGSA-N 2 0 99.137 -0.716 10 0 ABAERP NC(=[NH2+])N[C@H]1C[NH+]2CCC1CC2 52019531 169139641 /nfs/dbraw/zinc/13/96/41/169139641.db2.gz GKBDNCIZYBANRC-ZETCQYMHSA-N 2 0 168.244 -0.436 10 0 ABAERP NC(=[NH2+])c1ccc(C[NH3+])cn1 39050135 169140559 /nfs/dbraw/zinc/14/05/59/169140559.db2.gz KRJYNSDBZXLOBC-UHFFFAOYSA-N 2 0 150.185 -0.176 10 0 ABAERP NC(=[NH2+])c1ccncc1C(N)=[NH2+] 1444914 169140682 /nfs/dbraw/zinc/14/06/82/169140682.db2.gz ARGKDCVAQOULMD-UHFFFAOYSA-N 2 0 163.184 -0.350 10 0 ABAERP [NH2+]=C(NC1CC1)N1CC[NH2+]CC1 52038320 169141013 /nfs/dbraw/zinc/14/10/13/169141013.db2.gz HMIOUXUYRQIPHW-UHFFFAOYSA-N 2 0 168.244 -0.422 10 0 ABAERP NC(=[NH2+])c1ccc(C[NH3+])nc1 39050136 169141709 /nfs/dbraw/zinc/14/17/09/169141709.db2.gz OXGIAKSRHGZVFV-UHFFFAOYSA-N 2 0 150.185 -0.176 10 0 ABAERP [NH2+]=CNC(=[NH2+])N1CCOCC1 21983735 169144859 /nfs/dbraw/zinc/14/48/59/169144859.db2.gz HPHFVAGCBRRGSH-UHFFFAOYSA-N 2 0 156.189 -0.550 10 0 ABAERP [NH2+]=CCN1CC[NH2+]CC1 39120697 169145450 /nfs/dbraw/zinc/14/54/50/169145450.db2.gz DZCFEGFIXJLAHW-UHFFFAOYSA-N 2 0 127.191 -0.459 10 0 ABAERP NC(=O)CCC[NH2+]C1CC[NH2+]CC1 38041460 169147415 /nfs/dbraw/zinc/14/74/15/169147415.db2.gz OUSRKBRRABPMNI-UHFFFAOYSA-N 2 0 185.271 -0.407 10 0 ABAERP NC(=O)CC[NH2+]C1CC[NH2+]CC1 38040862 169148663 /nfs/dbraw/zinc/14/86/63/169148663.db2.gz KNYYNJJNIFADFU-UHFFFAOYSA-N 2 0 171.244 -0.797 10 0 ABAERP NC(=O)CC[NH2+]CCC[NH+]1CCCC1 42211150 169148985 /nfs/dbraw/zinc/14/89/85/169148985.db2.gz WSQNBTVTAFKZQB-UHFFFAOYSA-N 2 0 199.298 -0.063 10 0 ABAERP NC(=O)CC[N@@H+]1[C@H]2CC[C@@H]1CC([NH3+])C2 40750384 169149634 /nfs/dbraw/zinc/14/96/34/169149634.db2.gz OYTRORFHIFKUSH-CBLAIPOGSA-N 2 0 197.282 -0.184 10 0 ABAERP NC(=O)C[NH2+]C1CCC([NH3+])CC1 86724137 169151944 /nfs/dbraw/zinc/15/19/44/169151944.db2.gz GILKXEDBQMXDMP-UHFFFAOYSA-N 2 0 171.244 -0.669 10 0 ABAERP NC(=O)[C@@H](C1CC1)N1CCC[NH2+]CC1 48673272 169159579 /nfs/dbraw/zinc/15/95/79/169159579.db2.gz XINBIDCSOVKCEB-SECBINFHSA-N 2 0 197.282 -0.454 10 0 ABAERP [NH3+]C[C@H]1C[NH2+]CCCO1 38864370 169216911 /nfs/dbraw/zinc/21/69/11/169216911.db2.gz LNZDTNYAFIUEPU-LURJTMIESA-N 2 0 130.191 -0.676 10 0 ABAERP C[C@@H]1C[N@H+](C)CC[C@@H]1NC(N)=[NH2+] 136362521 343980135 /nfs/dbraw/zinc/98/01/35/343980135.db2.gz SSHBAWOMPDVTHN-RQJHMYQMSA-N 2 0 170.260 -0.190 10 0 ABAERP [NH3+]C1(C(=O)NC2C[NH2+]C2)CCCC1 306403497 169168853 /nfs/dbraw/zinc/16/88/53/169168853.db2.gz SRMQQUSGKBURBZ-UHFFFAOYSA-N 2 0 183.255 -0.654 10 0 ABAERP [NH3+]C1(C(=O)N2CC[NH2+]CC2)CCCC1 37479486 169168994 /nfs/dbraw/zinc/16/89/94/169168994.db2.gz OGVBZXXWWFSALQ-UHFFFAOYSA-N 2 0 197.282 -0.310 10 0 ABAERP [NH3+]C/C=C/[C@@H]([NH3+])CF 5112537 169169078 /nfs/dbraw/zinc/16/90/78/169169078.db2.gz WHCJZNLLRJRMHI-INIHDHCDSA-N 2 0 118.155 -0.202 10 0 ABAERP [NH3+]C1(CNC(=O)[C@@H]2CC[NH2+]C2)CCC1 306277296 169169347 /nfs/dbraw/zinc/16/93/47/169169347.db2.gz UJTYQDCRTQKQDJ-MRVPVSSYSA-N 2 0 197.282 -0.407 10 0 ABAERP [NH3+]C1(CNC(=O)C2C[NH2+]C2)CCC1 307697591 169169380 /nfs/dbraw/zinc/16/93/80/169169380.db2.gz MCYOOHXTFQQQNT-UHFFFAOYSA-N 2 0 183.255 -0.797 10 0 ABAERP [NH3+]C1(C(=O)NC2C[NH2+]C2)CCCCC1 306157840 169169514 /nfs/dbraw/zinc/16/95/14/169169514.db2.gz FEJMCPDMZHDKSL-UHFFFAOYSA-N 2 0 197.282 -0.264 10 0 ABAERP [NH3+]C1(CNC(=O)[C@H]2CC[NH2+]C2)CCC1 307055615 169169537 /nfs/dbraw/zinc/16/95/37/169169537.db2.gz UJTYQDCRTQKQDJ-QMMMGPOBSA-N 2 0 197.282 -0.407 10 0 ABAERP [NH3+]C/C=C/[C@H]([NH3+])CF 5112530 169169610 /nfs/dbraw/zinc/16/96/10/169169610.db2.gz WHCJZNLLRJRMHI-WYPBCBNTSA-N 2 0 118.155 -0.202 10 0 ABAERP Nc1[nH]cc(C=CC[NH3+])[nH+]1 28876484 169169645 /nfs/dbraw/zinc/16/96/45/169169645.db2.gz YFJXNGUQXKFQAO-OWOJBTEDSA-N 2 0 138.174 -0.036 10 0 ABAERP [NH3+]C/C=C/C[NH2+]CCC[NH3+] 2515945 169169672 /nfs/dbraw/zinc/16/96/72/169169672.db2.gz WLSWOWSGPRTMKO-OWOJBTEDSA-N 3 0 143.234 -0.560 10 0 in-vitro ABAERP [NH3+]C1(CNC(=O)[C@H]2CC[NH2+]2)CCC1 307609111 169169792 /nfs/dbraw/zinc/16/97/92/169169792.db2.gz DIYBOUXFRKYEPK-SSDOTTSWSA-N 2 0 183.255 -0.654 10 0 ABAERP NC1=[NH+]CC[C@H]([NH3+])C1 72231425 169170616 /nfs/dbraw/zinc/17/06/16/169170616.db2.gz YZUPVLLZUJMVPP-BYPYZUCNSA-N 2 0 113.164 -0.535 10 0 ABAERP NC1=[NH+]C[C@H](C[NH+]2CCCC2)O1 1857935 169170642 /nfs/dbraw/zinc/17/06/42/169170642.db2.gz QDQBSPVYYOIHQU-SSDOTTSWSA-N 2 0 169.228 -0.204 10 0 ABAERP NC1=[NH+]CC[C@@H]([NH3+])C1 72231424 169170801 /nfs/dbraw/zinc/17/08/01/169170801.db2.gz YZUPVLLZUJMVPP-SCSAIBSYSA-N 2 0 113.164 -0.535 10 0 ABAERP NC1=[NH+]C[C@]2(C[NH+]3CCC2CC3)O1 13893251 169170807 /nfs/dbraw/zinc/17/08/07/169170807.db2.gz MBBHQFDWEAGUFL-SECBINFHSA-N 2 0 181.239 -0.204 10 0 ABAERP NC1=[NH+]CCNC12CC[NH2+]CC2 75567233 169170923 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ABAERP C[NH2+][C@@H]1CCN(C2=[NH+]CCN2)C1 165755812 344268678 /nfs/dbraw/zinc/26/86/78/344268678.db2.gz FHMFJLQEBMULQF-SSDOTTSWSA-N 2 0 168.244 -0.761 10 0 ABAERP C[C@H]1CN(C2=[NH+]CCN2)CC[C@H]1[NH3+] 165755342 344268714 /nfs/dbraw/zinc/26/87/14/344268714.db2.gz BPSDRMBPVBEFDR-JGVFFNPUSA-N 2 0 182.271 -0.385 10 0 ABAERP C[C@H]1CN(C2=[NH+]CCN2)C[C@H](C)[NH2+]1 165747781 344268734 /nfs/dbraw/zinc/26/87/34/344268734.db2.gz JPQNQQCYDTVULD-YUMQZZPRSA-N 2 0 182.271 -0.372 10 0 ABAERP CCN(C1=[NH+]CCN1)C1C[NH2+]C1 165752579 344268814 /nfs/dbraw/zinc/26/88/14/344268814.db2.gz QRLNDTHXQIIKHV-UHFFFAOYSA-N 2 0 168.244 -0.761 10 0 ABAERP C[C@H]1C[NH2+][C@H](C)CN1C1=[NH+]CCN1 165750371 344268828 /nfs/dbraw/zinc/26/88/28/344268828.db2.gz BQBQACUQRJVNGD-SFYZADRCSA-N 2 0 182.271 -0.372 10 0 ABAERP C[C@H]1CN(C2=[NH+]CCN2)CC[C@@H]1[NH3+] 165755122 344268837 /nfs/dbraw/zinc/26/88/37/344268837.db2.gz BPSDRMBPVBEFDR-YUMQZZPRSA-N 2 0 182.271 -0.385 10 0 ABAERP [NH3+]C[C@@H]1CCN(C2=[NH+]CCN2)C1 165745231 344268848 /nfs/dbraw/zinc/26/88/48/344268848.db2.gz IEKREMJVEFDNJN-ZETCQYMHSA-N 2 0 168.244 -0.774 10 0 ABAERP CC1(C)C[NH2+]CCN1C1=[NH+]CCN1 165750789 344268858 /nfs/dbraw/zinc/26/88/58/344268858.db2.gz UCUSDBOCRJXCGW-UHFFFAOYSA-N 2 0 182.271 -0.371 10 0 ABAERP C[C@@H]1CN(C2=[NH+]CCN2)CC[C@H]1[NH3+] 165755237 344268901 /nfs/dbraw/zinc/26/89/01/344268901.db2.gz BPSDRMBPVBEFDR-HTQZYQBOSA-N 2 0 182.271 -0.385 10 0 ABAERP C[C@@H]1CN(C2=[NH+]CCN2)[C@H](C)C[NH2+]1 165750253 344268903 /nfs/dbraw/zinc/26/89/03/344268903.db2.gz BQBQACUQRJVNGD-HTQZYQBOSA-N 2 0 182.271 -0.372 10 0 ABAERP C[C@H]1CN(C2=[NH+]CCN2)[C@@H](C)C[NH2+]1 165750623 344268938 /nfs/dbraw/zinc/26/89/38/344268938.db2.gz BQBQACUQRJVNGD-YUMQZZPRSA-N 2 0 182.271 -0.372 10 0 ABAERP C[C@@H]1CN(C2=[NH+]CCN2)CC[C@@H]1[NH3+] 165754993 344268971 /nfs/dbraw/zinc/26/89/71/344268971.db2.gz BPSDRMBPVBEFDR-SFYZADRCSA-N 2 0 182.271 -0.385 10 0 ABAERP C[C@H]1CN(C2=[NH+]CCN2)[C@H](C)C[NH2+]1 165750505 344268979 /nfs/dbraw/zinc/26/89/79/344268979.db2.gz BQBQACUQRJVNGD-JGVFFNPUSA-N 2 0 182.271 -0.372 10 0 ABAERP [NH3+]C1CCN(C2=[NH+]CCN2)CC1 165743007 344268986 /nfs/dbraw/zinc/26/89/86/344268986.db2.gz PCDXCXJPGZAGBF-UHFFFAOYSA-N 2 0 168.244 -0.631 10 0 ABAERP C[NH2+][C@H]1CCN(C2=[NH+]CCN2)C1 165755944 344268995 /nfs/dbraw/zinc/26/89/95/344268995.db2.gz FHMFJLQEBMULQF-ZETCQYMHSA-N 2 0 168.244 -0.761 10 0 ABAERP [NH3+]C[C@H]1CCN(C2=[NH+]CCN2)C1 165745350 344269001 /nfs/dbraw/zinc/26/90/01/344269001.db2.gz IEKREMJVEFDNJN-SSDOTTSWSA-N 2 0 168.244 -0.774 10 0 ABAERP C1CC[C@@H](CNC2=[NH+]CCN2)[NH2+]C1 165794519 344269591 /nfs/dbraw/zinc/26/95/91/344269591.db2.gz PQKLBVONCSMLEV-QMMMGPOBSA-N 2 0 182.271 -0.323 10 0 ABAERP C1C[NH2+]C[C@@H](CNC2=[NH+]CCN2)C1 165794776 344269611 /nfs/dbraw/zinc/26/96/11/344269611.db2.gz QPXZXNXLIWNQPE-QMMMGPOBSA-N 2 0 182.271 -0.465 10 0 ABAERP [NH3+][C@@H]1CCCC[C@@H]1NC1=[NH+]CCN1 165793595 344269633 /nfs/dbraw/zinc/26/96/33/344269633.db2.gz HSVJOVIHSBOTKN-SFYZADRCSA-N 2 0 182.271 -0.195 10 0 ABAERP [NH3+][C@H]1CCCC[C@H]1NC1=[NH+]CCN1 165793975 344269662 /nfs/dbraw/zinc/26/96/62/344269662.db2.gz HSVJOVIHSBOTKN-JGVFFNPUSA-N 2 0 182.271 -0.195 10 0 ABAERP [NH3+][C@@H]1CCC[C@H]1NC1=[NH+]CCN1 165798033 344269665 /nfs/dbraw/zinc/26/96/65/344269665.db2.gz CHYBQKVSHNMCFQ-RNFRBKRXSA-N 2 0 168.244 -0.585 10 0 ABAERP [NH3+][C@H]1CCC[C@@H]1NC1=[NH+]CCN1 165798157 344269676 /nfs/dbraw/zinc/26/96/76/344269676.db2.gz CHYBQKVSHNMCFQ-BQBZGAKWSA-N 2 0 168.244 -0.585 10 0 ABAERP C[C@@H]([NH3+])CCNC1=[NH+]CCN1 165797780 344269755 /nfs/dbraw/zinc/26/97/55/344269755.db2.gz YCMCDQQAJXZWQM-ZCFIWIBFSA-N 2 0 156.233 -0.728 10 0 ABAERP C1C[NH2+]C[C@H](CNC2=[NH+]CCN2)C1 165794908 344269775 /nfs/dbraw/zinc/26/97/75/344269775.db2.gz QPXZXNXLIWNQPE-MRVPVSSYSA-N 2 0 182.271 -0.465 10 0 ABAERP C1CC[C@H](CNC2=[NH+]CCN2)[NH2+]C1 165794638 344269781 /nfs/dbraw/zinc/26/97/81/344269781.db2.gz PQKLBVONCSMLEV-MRVPVSSYSA-N 2 0 182.271 -0.323 10 0 ABAERP [NH3+][C@H]1CCCC[C@@H]1NC1=[NH+]CCN1 165793863 344269812 /nfs/dbraw/zinc/26/98/12/344269812.db2.gz HSVJOVIHSBOTKN-YUMQZZPRSA-N 2 0 182.271 -0.195 10 0 ABAERP C[C@H]([NH3+])CCNC1=[NH+]CCN1 165797659 344269818 /nfs/dbraw/zinc/26/98/18/344269818.db2.gz YCMCDQQAJXZWQM-LURJTMIESA-N 2 0 156.233 -0.728 10 0 ABAERP CC(C)(C[NH3+])NC1=[NH+]CCN1 165797131 344269821 /nfs/dbraw/zinc/26/98/21/344269821.db2.gz SZVCKMVZLKZHQW-UHFFFAOYSA-N 2 0 156.233 -0.728 10 0 ABAERP [NH3+]C1CC(NC2=[NH+]CCN2)C1 165792142 344269827 /nfs/dbraw/zinc/26/98/27/344269827.db2.gz LYJWRJCBHVJAIR-UHFFFAOYSA-N 2 0 154.217 -0.975 10 0 ABAERP C1C[NH+]=C(NCC2CC[NH2+]CC2)N1 165795056 344269870 /nfs/dbraw/zinc/26/98/70/344269870.db2.gz SJHAAMAKZOQKFX-UHFFFAOYSA-N 2 0 182.271 -0.465 10 0 ABAERP [NH3+][C@@H]1CCCC[C@H]1NC1=[NH+]CCN1 165793730 344269895 /nfs/dbraw/zinc/26/98/95/344269895.db2.gz HSVJOVIHSBOTKN-HTQZYQBOSA-N 2 0 182.271 -0.195 10 0 ABAERP C1C[NH+]=C(NC2CC[NH2+]CC2)N1 165793175 344269919 /nfs/dbraw/zinc/26/99/19/344269919.db2.gz PHKHHLCDDLVKAG-UHFFFAOYSA-N 2 0 168.244 -0.713 10 0 ABAERP [NH3+][C@@H]1CCC[C@@H]1NC1=[NH+]CCN1 165798289 344269922 /nfs/dbraw/zinc/26/99/22/344269922.db2.gz CHYBQKVSHNMCFQ-RQJHMYQMSA-N 2 0 168.244 -0.585 10 0 ABAERP [NH3+][C@H]1CCC[C@H]1NC1=[NH+]CCN1 165797909 344269944 /nfs/dbraw/zinc/26/99/44/344269944.db2.gz CHYBQKVSHNMCFQ-NKWVEPMBSA-N 2 0 168.244 -0.585 10 0 ABAERP CC[C@H](C[NH3+])NC1=[NH+]CCN1 165802963 344270105 /nfs/dbraw/zinc/27/01/05/344270105.db2.gz QYTQOOCPIDNHMY-ZCFIWIBFSA-N 2 0 156.233 -0.728 10 0 ABAERP C1CC[C@H](NC2=[NH+]CCN2)C[NH2+]C1 165801652 344270120 /nfs/dbraw/zinc/27/01/20/344270120.db2.gz SGRBNKRPIGDPLM-QMMMGPOBSA-N 2 0 182.271 -0.323 10 0 ABAERP [NH3+]C[C@H]1CCC[C@@H]1NC1=[NH+]CCN1 165803848 344270155 /nfs/dbraw/zinc/27/01/55/344270155.db2.gz FOXZDKFLLQIYFP-SFYZADRCSA-N 2 0 182.271 -0.337 10 0 ABAERP [NH3+]C1CCC(NC2=[NH+]CCN2)CC1 165806187 344270157 /nfs/dbraw/zinc/27/01/57/344270157.db2.gz IKNUVBGHCMBJHW-UHFFFAOYSA-N 2 0 182.271 -0.195 10 0 ABAERP C1C[NH+]=C(NC[C@H]2CC[NH2+]C2)N1 165807480 344270166 /nfs/dbraw/zinc/27/01/66/344270166.db2.gz BJKJQAHYTYTYIO-ZETCQYMHSA-N 2 0 168.244 -0.855 10 0 ABAERP C1CC[C@@H](NC2=[NH+]CCN2)C[NH2+]C1 165801551 344270174 /nfs/dbraw/zinc/27/01/74/344270174.db2.gz SGRBNKRPIGDPLM-MRVPVSSYSA-N 2 0 182.271 -0.323 10 0 ABAERP [NH3+]C[C@H]1CCC[C@H]1NC1=[NH+]CCN1 165803608 344270176 /nfs/dbraw/zinc/27/01/76/344270176.db2.gz FOXZDKFLLQIYFP-HTQZYQBOSA-N 2 0 182.271 -0.337 10 0 ABAERP [NH3+]C[C@@H]1CCC[C@H]1NC1=[NH+]CCN1 165803731 344270182 /nfs/dbraw/zinc/27/01/82/344270182.db2.gz FOXZDKFLLQIYFP-JGVFFNPUSA-N 2 0 182.271 -0.337 10 0 ABAERP CC[C@H]([NH3+])CNC1=[NH+]CCN1 165800323 344270192 /nfs/dbraw/zinc/27/01/92/344270192.db2.gz CTNPKNZBFUKNRG-LURJTMIESA-N 2 0 156.233 -0.728 10 0 ABAERP CC(C)([NH3+])CNC1=[NH+]CCN1 165808374 344270202 /nfs/dbraw/zinc/27/02/02/344270202.db2.gz GEJFILNEEWQWGF-UHFFFAOYSA-N 2 0 156.233 -0.728 10 0 ABAERP C1C[NH2+]C[C@@H](NC2=[NH+]CCN2)C1 165799072 344270208 /nfs/dbraw/zinc/27/02/08/344270208.db2.gz GGJYWRXNWDPRHD-ZETCQYMHSA-N 2 0 168.244 -0.713 10 0 ABAERP CC[C@@H](C[NH3+])NC1=[NH+]CCN1 165802811 344270225 /nfs/dbraw/zinc/27/02/25/344270225.db2.gz QYTQOOCPIDNHMY-LURJTMIESA-N 2 0 156.233 -0.728 10 0 ABAERP C1C[NH2+]C[C@H](NC2=[NH+]CCN2)C1 165799187 344270240 /nfs/dbraw/zinc/27/02/40/344270240.db2.gz GGJYWRXNWDPRHD-SSDOTTSWSA-N 2 0 168.244 -0.713 10 0 ABAERP C1C[NH+]=C(NC[C@@H]2CC[NH2+]C2)N1 165807337 344270253 /nfs/dbraw/zinc/27/02/53/344270253.db2.gz BJKJQAHYTYTYIO-SSDOTTSWSA-N 2 0 168.244 -0.855 10 0 ABAERP [NH3+]C[C@@H]1CCC[C@@H]1NC1=[NH+]CCN1 165803975 344270273 /nfs/dbraw/zinc/27/02/73/344270273.db2.gz FOXZDKFLLQIYFP-YUMQZZPRSA-N 2 0 182.271 -0.337 10 0 ABAERP CC[C@@H]([NH3+])CNC1=[NH+]CCN1 165800450 344270304 /nfs/dbraw/zinc/27/03/04/344270304.db2.gz CTNPKNZBFUKNRG-ZCFIWIBFSA-N 2 0 156.233 -0.728 10 0 ABAERP [NH3+]CC1(NC2=[NH+]CCN2)CCCC1 165801418 344270372 /nfs/dbraw/zinc/27/03/72/344270372.db2.gz BDDINFLUOIAVEN-UHFFFAOYSA-N 2 0 182.271 -0.193 10 0 ABAERP [NH3+]C/C=C/CNC1=[NH+]CCN1 165811140 344270810 /nfs/dbraw/zinc/27/08/10/344270810.db2.gz ZLPYMWSZHDOEFD-OWOJBTEDSA-N 2 0 154.217 -0.950 10 0 ABAERP CN(C1=[NH+]CCN1)[C@@H]1CC[NH2+]C1 166099882 344274647 /nfs/dbraw/zinc/27/46/47/344274647.db2.gz QSIRCWXSJGQLFN-SSDOTTSWSA-N 2 0 168.244 -0.761 10 0 ABAERP CN(C1=[NH+]CCN1)[C@H]1CC[NH2+]C1 166099999 344274967 /nfs/dbraw/zinc/27/49/67/344274967.db2.gz QSIRCWXSJGQLFN-ZETCQYMHSA-N 2 0 168.244 -0.761 10 0 ABAERP [NH3+]CC1CC([NH3+])C1 166158594 344275369 /nfs/dbraw/zinc/27/53/69/344275369.db2.gz AIRDQBVEPGJBJY-UHFFFAOYSA-N 2 0 100.165 -0.318 10 0 ABAERP [NH3+]C1CCN([C@@H]2CCNC2=O)CC1 166882977 344291514 /nfs/dbraw/zinc/29/15/14/344291514.db2.gz FWFSXOJFJVYVPU-MRVPVSSYSA-N 2 0 183.255 -0.702 10 0 ABAERP [NH3+]C1CCN([C@H]2CCNC2=O)CC1 166883083 344291815 /nfs/dbraw/zinc/29/18/15/344291815.db2.gz FWFSXOJFJVYVPU-QMMMGPOBSA-N 2 0 183.255 -0.702 10 0 ABAERP OC1(C[NH+]2CCC2)CC[NH2+]CC1 166878455 344291870 /nfs/dbraw/zinc/29/18/70/344291870.db2.gz SLRGITJDIIPWER-UHFFFAOYSA-N 2 0 170.256 -0.193 10 0 ABAERP C[C@@H]1C[C@@H]1CNC(=[NH2+])NC(N)=[NH2+] 167089268 344296866 /nfs/dbraw/zinc/29/68/66/344296866.db2.gz WPMVDALYFGAMCL-RFZPGFLSSA-N 2 0 169.232 -0.350 10 0 ABAERP C[C@H]([NH3+])c1cn(CC[NH3+])nn1 167114309 344297321 /nfs/dbraw/zinc/29/73/21/344297321.db2.gz WXHKYVJSYVNXQL-YFKPBYRVSA-N 2 0 155.205 -0.744 10 0 ABAERP C[C@@H]([NH3+])c1cn(CC[NH3+])nn1 167114418 344297965 /nfs/dbraw/zinc/29/79/65/344297965.db2.gz WXHKYVJSYVNXQL-RXMQYKEDSA-N 2 0 155.205 -0.744 10 0 ABAERP C[C@@H]1C[NH2+]CC[C@@]12OC[C@H](C[NH3+])O2 167270341 344301656 /nfs/dbraw/zinc/30/16/56/344301656.db2.gz BWLZYVXJHWMPSX-VGMNWLOBSA-N 2 0 186.255 -0.314 10 0 ABAERP C[C@@H]1C[NH2+]CC[C@]12OC[C@H](C[NH3+])O2 167270554 344301750 /nfs/dbraw/zinc/30/17/50/344301750.db2.gz BWLZYVXJHWMPSX-HRDYMLBCSA-N 2 0 186.255 -0.314 10 0 ABAERP C[C@H](CO)[NH2+][C@H]1CC[C@@H]([NH3+])C1 167638258 344310071 /nfs/dbraw/zinc/31/00/71/344310071.db2.gz OYAAJKMJJRCKLR-PRJMDXOYSA-N 2 0 158.245 -0.163 10 0 ABAERP C[C@H](CO)[NH2+][C@@H]1CC[C@@H]([NH3+])C1 167638148 344310138 /nfs/dbraw/zinc/31/01/38/344310138.db2.gz OYAAJKMJJRCKLR-BWZBUEFSSA-N 2 0 158.245 -0.163 10 0 ABAERP C[NH+](C)CC(=O)NC1CC([NH3+])C1 167886017 344316137 /nfs/dbraw/zinc/31/61/37/344316137.db2.gz BCDDHCIUIPFLAQ-UHFFFAOYSA-N 2 0 171.244 -0.846 10 0 ABAERP C[NH+](C)CC(=O)N[C@H]1CCCC[C@H]1[NH3+] 167898136 344316384 /nfs/dbraw/zinc/31/63/84/344316384.db2.gz CBWJHOLJEQEJMA-BDAKNGLRSA-N 2 0 199.298 -0.066 10 0 ABAERP C[NH+](C)CC(=O)N[C@H]1CCC[C@H]1[NH3+] 167922705 344317003 /nfs/dbraw/zinc/31/70/03/344317003.db2.gz HCCMOMCTRJNFJZ-SFYZADRCSA-N 2 0 185.271 -0.456 10 0 ABAERP C[NH+](C)CC(=O)N[C@@H]1CCC[C@H]1[NH3+] 167922597 344317145 /nfs/dbraw/zinc/31/71/45/344317145.db2.gz HCCMOMCTRJNFJZ-HTQZYQBOSA-N 2 0 185.271 -0.456 10 0 ABAERP C[NH+](C)CC(=O)N[C@H]1CCC[C@@H]1[NH3+] 167922492 344317163 /nfs/dbraw/zinc/31/71/63/344317163.db2.gz HCCMOMCTRJNFJZ-YUMQZZPRSA-N 2 0 185.271 -0.456 10 0 ABAERP C[NH+](C)CC(=O)N[C@@H]1CCCC[NH2+]C1 167942646 344317329 /nfs/dbraw/zinc/31/73/29/344317329.db2.gz JIJVHFHPCLBUOZ-SECBINFHSA-N 2 0 199.298 -0.194 10 0 ABAERP C[C@@H]1C[NH2+]C[C@@H](C)N1C(=O)C[NH+](C)C 167942100 344317587 /nfs/dbraw/zinc/31/75/87/344317587.db2.gz LYNGDXLBGXJUNM-RKDXNWHRSA-N 2 0 199.298 -0.243 10 0 ABAERP C[C@H]1C[NH2+]C[C@@H](C)N1C(=O)C[NH+](C)C 167941898 344317598 /nfs/dbraw/zinc/31/75/98/344317598.db2.gz LYNGDXLBGXJUNM-DTORHVGOSA-N 2 0 199.298 -0.243 10 0 ABAERP C[NH+](C)CC(=O)N[C@H]1CCCC[NH2+]C1 167942745 344317705 /nfs/dbraw/zinc/31/77/05/344317705.db2.gz JIJVHFHPCLBUOZ-VIFPVBQESA-N 2 0 199.298 -0.194 10 0 ABAERP C[C@H]1C[NH2+]C[C@H](C)N1C(=O)C[NH+](C)C 167942008 344317712 /nfs/dbraw/zinc/31/77/12/344317712.db2.gz LYNGDXLBGXJUNM-IUCAKERBSA-N 2 0 199.298 -0.243 10 0 ABAERP C[C@H]1C[C@H]([NH3+])CN(C(=O)C[NH+](C)C)C1 167993300 344317880 /nfs/dbraw/zinc/31/78/80/344317880.db2.gz FQMHOUPYTDDKFK-IUCAKERBSA-N 2 0 199.298 -0.256 10 0 ABAERP C[C@H]1C[C@@H]([NH3+])CN(C(=O)C[NH+](C)C)C1 167993513 344317904 /nfs/dbraw/zinc/31/79/04/344317904.db2.gz FQMHOUPYTDDKFK-DTWKUNHWSA-N 2 0 199.298 -0.256 10 0 ABAERP C[C@@H]1C[C@@H]([NH3+])CN(C(=O)C[NH+](C)C)C1 167993404 344317953 /nfs/dbraw/zinc/31/79/53/344317953.db2.gz FQMHOUPYTDDKFK-RKDXNWHRSA-N 2 0 199.298 -0.256 10 0 ABAERP C[C@@H]1C[C@H]([NH3+])CN(C(=O)C[NH+](C)C)C1 167993195 344318083 /nfs/dbraw/zinc/31/80/83/344318083.db2.gz FQMHOUPYTDDKFK-BDAKNGLRSA-N 2 0 199.298 -0.256 10 0 ABAERP C1CN(CC2C[NH2+]C2)CC[NH2+]1 168007577 344318711 /nfs/dbraw/zinc/31/87/11/344318711.db2.gz POYSZJGSBCKKHD-UHFFFAOYSA-N 2 0 155.245 -0.889 10 0 ABAERP CNC(=O)[C@@H]1CCCN1C(C)(C)C[NH3+] 168033691 344319489 /nfs/dbraw/zinc/31/94/89/344319489.db2.gz UZASKIZXSYIGAX-QMMMGPOBSA-N 2 0 199.298 -0.066 10 0 ABAERP CNC(=O)[C@H]1CCCN1C(C)(C)C[NH3+] 168033585 344319640 /nfs/dbraw/zinc/31/96/40/344319640.db2.gz UZASKIZXSYIGAX-MRVPVSSYSA-N 2 0 199.298 -0.066 10 0 ABAERP CN1CCO[C@@H]([C@H]([NH3+])C2=CCCO2)C1 168219437 344325224 /nfs/dbraw/zinc/32/52/24/344325224.db2.gz MGPMBTZBXQTAMA-NXEZZACHSA-N 2 0 198.266 -0.052 10 0 ABAERP CN1CCO[C@H]([C@H]([NH3+])C2=CCCO2)C1 168219329 344325436 /nfs/dbraw/zinc/32/54/36/344325436.db2.gz MGPMBTZBXQTAMA-VHSXEESVSA-N 2 0 198.266 -0.052 10 0 ABAERP C[NH2+]CC1(C[NH3+])CCOCC1 168275194 344326853 /nfs/dbraw/zinc/32/68/53/344326853.db2.gz CUSQJIGLESGGRF-UHFFFAOYSA-N 2 0 158.245 -0.039 10 0 ABAERP CC1=CC[N@H+](C[C@@H](O)C[NH3+])CC1 168459396 344331302 /nfs/dbraw/zinc/33/13/02/344331302.db2.gz CGUWZTOWMMWYEM-VIFPVBQESA-N 2 0 170.256 -0.042 10 0 ABAERP CC1=CC[N@H+](C[C@H](O)C[NH3+])CC1 168459276 344331404 /nfs/dbraw/zinc/33/14/04/344331404.db2.gz CGUWZTOWMMWYEM-SECBINFHSA-N 2 0 170.256 -0.042 10 0 ABAERP C[NH2+]C1(C)CCN([C@H](C)C(N)=O)CC1 168483758 344331755 /nfs/dbraw/zinc/33/17/55/344331755.db2.gz KPBUUOBFHRWYJQ-MRVPVSSYSA-N 2 0 199.298 -0.066 10 0 ABAERP C[NH2+]C1(C)CCN([C@@H](C)C(N)=O)CC1 168483664 344331925 /nfs/dbraw/zinc/33/19/25/344331925.db2.gz KPBUUOBFHRWYJQ-QMMMGPOBSA-N 2 0 199.298 -0.066 10 0 ABAERP [NH3+]CC1(C(=O)N2CCC[NH2+]CC2)CC1 168689836 344335191 /nfs/dbraw/zinc/33/51/91/344335191.db2.gz YTLOGZAROMVYFZ-UHFFFAOYSA-N 2 0 197.282 -0.453 10 0 ABAERP C[NH2+]CC1(C[NH3+])CC1 168761029 344336503 /nfs/dbraw/zinc/33/65/03/344336503.db2.gz RXHGTHVFSGEXDX-UHFFFAOYSA-N 2 0 114.192 -0.055 10 0 ABAERP C/C=C/CCNC(=[NH2+])NC(N)=[NH2+] 168850351 344338531 /nfs/dbraw/zinc/33/85/31/344338531.db2.gz XAUOHAORXBCYDV-NSCUHMNNSA-N 2 0 169.232 -0.040 10 0 ABAERP C[NH+](C)CC(=O)N1CCC[C@H]1C[NH3+] 168852257 344338690 /nfs/dbraw/zinc/33/86/90/344338690.db2.gz JMKVRVTZEPJYRT-QMMMGPOBSA-N 2 0 185.271 -0.502 10 0 ABAERP [NH3+]C[C@H]1C[NH2+]CC[C@@H]1F 213568677 344381699 /nfs/dbraw/zinc/38/16/99/344381699.db2.gz IDTQRBBGXFXVLZ-WDSKDSINSA-N 2 0 132.182 -0.107 10 0 ABAERP CNC(=O)CC[N@@H+]1CC[C@@H]([NH3+])C[C@@H]1C 168941393 344340341 /nfs/dbraw/zinc/34/03/41/344340341.db2.gz QDSOZVRYDITTBO-DTWKUNHWSA-N 2 0 199.298 -0.066 10 0 ABAERP 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344378049 /nfs/dbraw/zinc/37/80/49/344378049.db2.gz GRBGKGBVUFRHDQ-DTWKUNHWSA-N 2 0 197.282 -0.536 10 0 ABAERP NC1(C(=O)N2CCCC2)CC[NH2+]CC1 212821476 344380409 /nfs/dbraw/zinc/38/04/09/344380409.db2.gz VSWFZFKBIMOVJF-UHFFFAOYSA-N 2 0 197.282 -0.310 10 0 ABAERP [NH3+]C[C@H]1C[NH2+]CC[C@H]1F 213568568 344381222 /nfs/dbraw/zinc/38/12/22/344381222.db2.gz IDTQRBBGXFXVLZ-NTSWFWBYSA-N 2 0 132.182 -0.107 10 0 ABAERP [NH3+]C[C@@H]1C[NH2+]CC[C@H]1F 213568621 344381306 /nfs/dbraw/zinc/38/13/06/344381306.db2.gz IDTQRBBGXFXVLZ-PHDIDXHHSA-N 2 0 132.182 -0.107 10 0 ABAERP [NH3+]C[C@@H]1C[NH2+]CC[C@@H]1F 213568737 344381678 /nfs/dbraw/zinc/38/16/78/344381678.db2.gz IDTQRBBGXFXVLZ-RITPCOANSA-N 2 0 132.182 -0.107 10 0 ABAERP C[N@@H+]1CC[C@H](C[C@H]([NH3+])CO)C1 215024900 344384835 /nfs/dbraw/zinc/38/48/35/344384835.db2.gz SPTKLFJXJUOKGP-SFYZADRCSA-N 2 0 158.245 -0.352 10 0 ABAERP C[N@@H+]1CCC[C@H]1C[C@H]([NH3+])CO 215030949 344385263 /nfs/dbraw/zinc/38/52/63/344385263.db2.gz GILSBTGIDGZFBJ-YUMQZZPRSA-N 2 0 158.245 -0.210 10 0 ABAERP CN1CCN(N2CC[C@@H]([NH3+])C2)CC1 215162279 344386651 /nfs/dbraw/zinc/38/66/51/344386651.db2.gz MIBBOITXJIRZLV-SECBINFHSA-N 2 0 184.287 -0.818 10 0 ABAERP CN1CCN(N2CC[C@H]([NH3+])C2)CC1 215162233 344386941 /nfs/dbraw/zinc/38/69/41/344386941.db2.gz MIBBOITXJIRZLV-VIFPVBQESA-N 2 0 184.287 -0.818 10 0 ABAERP C[NH+]1CCC([C@@H]([NH3+])C(N)=O)CC1 215232571 344387561 /nfs/dbraw/zinc/38/75/61/344387561.db2.gz XIXUCMSOQPNYHL-SSDOTTSWSA-N 2 0 171.244 -0.859 10 0 ABAERP C[NH+]1CCC([C@H]([NH3+])C(N)=O)CC1 215232526 344387796 /nfs/dbraw/zinc/38/77/96/344387796.db2.gz XIXUCMSOQPNYHL-ZETCQYMHSA-N 2 0 171.244 -0.859 10 0 ABAERP CN1CCN(C2CC2)[C@H](C[NH3+])C1 215757700 344391935 /nfs/dbraw/zinc/39/19/35/344391935.db2.gz LWFALNWTYBJJID-SECBINFHSA-N 2 0 169.272 -0.277 10 0 ABAERP C[NH+]1CC(CN2CC[C@@H]([NH3+])C2)C1 215762849 344391941 /nfs/dbraw/zinc/39/19/41/344391941.db2.gz MERRHCDKFUQCQG-SECBINFHSA-N 2 0 169.272 -0.419 10 0 ABAERP C[NH+]1CC(CN2CC[C@H]([NH3+])C2)C1 215762804 344391961 /nfs/dbraw/zinc/39/19/61/344391961.db2.gz MERRHCDKFUQCQG-VIFPVBQESA-N 2 0 169.272 -0.419 10 0 ABAERP C[NH+]1CC(CN2CCC[C@@H]([NH3+])C2)C1 215763638 344391988 /nfs/dbraw/zinc/39/19/88/344391988.db2.gz RNVKWQVPGPPFIU-SNVBAGLBSA-N 2 0 183.299 -0.029 10 0 ABAERP C[NH+]1CC(CN2CCC[C@H]([NH3+])C2)C1 215763594 344392006 /nfs/dbraw/zinc/39/20/06/344392006.db2.gz RNVKWQVPGPPFIU-JTQLQIEISA-N 2 0 183.299 -0.029 10 0 ABAERP CN1CC([N@@H+]2CC[C@@H](C[NH3+])C2)C1 215774022 344392208 /nfs/dbraw/zinc/39/22/08/344392208.db2.gz GNUYJOXASOGZGG-QMMMGPOBSA-N 2 0 169.272 -0.419 10 0 ABAERP CN1CC([N@@H+]2CC[C@H](C[NH3+])C2)C1 215773977 344392332 /nfs/dbraw/zinc/39/23/32/344392332.db2.gz GNUYJOXASOGZGG-MRVPVSSYSA-N 2 0 169.272 -0.419 10 0 ABAERP C[NH+]1CC(CN2CCC[NH2+]CC2)C1 215788449 344392684 /nfs/dbraw/zinc/39/26/84/344392684.db2.gz CGXBVFDHVDJXPN-UHFFFAOYSA-N 2 0 183.299 -0.157 10 0 ABAERP CN1CC(C[NH+]2CCC([NH3+])CC2)C1 215786608 344392726 /nfs/dbraw/zinc/39/27/26/344392726.db2.gz FFSQFYYUJCYHLH-UHFFFAOYSA-N 2 0 183.299 -0.029 10 0 ABAERP CN1CC[N@H+](C)C[C@@H]1CC[NH3+] 216079971 344394625 /nfs/dbraw/zinc/39/46/25/344394625.db2.gz VSHQNDFNMGGBGR-QMMMGPOBSA-N 2 0 157.261 -0.419 10 0 ABAERP C[NH2+]C[C@]1(O)CC[N@H+](C)C1 221146340 344438716 /nfs/dbraw/zinc/43/87/16/344438716.db2.gz RRNJQVSXUJPKBX-SSDOTTSWSA-N 2 0 144.218 -0.728 10 0 ABAERP CN([C@H]1CC[NH2+]C1)[C@@H]1CC[N@H+](C)C1 216262311 344396327 /nfs/dbraw/zinc/39/63/27/344396327.db2.gz HEDVZQCZCJEZGS-VHSXEESVSA-N 2 0 183.299 -0.016 10 0 ABAERP C[C@H]1CN([C@H](C)C[NH3+])CC[N@@H+]1C 216484067 344397675 /nfs/dbraw/zinc/39/76/75/344397675.db2.gz XUYZBTITTQBTMN-BDAKNGLRSA-N 2 0 171.288 -0.031 10 0 ABAERP C[C@H]1CN([C@H](C)C(N)=[NH2+])CC[N@@H+]1C 216564707 344398163 /nfs/dbraw/zinc/39/81/63/344398163.db2.gz AWNBQOXCBMCCQP-JGVFFNPUSA-N 2 0 184.287 -0.053 10 0 ABAERP C[C@@H]1C[N@H+](C[C@@H](O)C[NH3+])CCCO1 217524053 344402257 /nfs/dbraw/zinc/40/22/57/344402257.db2.gz OKXLXLGEYVDENO-BDAKNGLRSA-N 2 0 188.271 -0.583 10 0 ABAERP C[C@H]1C[N@H+](C[C@@H](O)C[NH3+])CCCO1 217524149 344402414 /nfs/dbraw/zinc/40/24/14/344402414.db2.gz OKXLXLGEYVDENO-IUCAKERBSA-N 2 0 188.271 -0.583 10 0 ABAERP C[N@@H+]1CC[C@@H](N2CC[C@@H]([NH3+])C2)C1 217764285 344405788 /nfs/dbraw/zinc/40/57/88/344405788.db2.gz QUWFRLZWKGYLQD-RKDXNWHRSA-N 2 0 169.272 -0.277 10 0 ABAERP C[N@@H+]1CC[C@H](N2CC[C@@H]([NH3+])C2)C1 217764355 344405797 /nfs/dbraw/zinc/40/57/97/344405797.db2.gz QUWFRLZWKGYLQD-BDAKNGLRSA-N 2 0 169.272 -0.277 10 0 ABAERP C[N@@H+]1CC[C@@H](N2C[C@@H]([NH3+])CC2=O)C1 218758247 344415641 /nfs/dbraw/zinc/41/56/41/344415641.db2.gz WGWTUZAOERAIMO-JGVFFNPUSA-N 2 0 183.255 -0.750 10 0 ABAERP C[N@@H+]1CC[C@H](N2C[C@@H]([NH3+])CC2=O)C1 218758287 344415784 /nfs/dbraw/zinc/41/57/84/344415784.db2.gz WGWTUZAOERAIMO-YUMQZZPRSA-N 2 0 183.255 -0.750 10 0 ABAERP C[NH2+]CC[C@H]1C[N@H+](C)CCN1C 218841153 344416760 /nfs/dbraw/zinc/41/67/60/344416760.db2.gz XAHAPKSBYPWYBF-VIFPVBQESA-N 2 0 171.288 -0.158 10 0 ABAERP [NH3+]C1CCN(C2C[NH2+]C2)CC1 218939690 344418502 /nfs/dbraw/zinc/41/85/02/344418502.db2.gz VNDISOWSTQRCGW-UHFFFAOYSA-N 2 0 155.245 -0.619 10 0 ABAERP CC[NH+]1CC(N2CCC[NH2+]CC2)C1 219067229 344419626 /nfs/dbraw/zinc/41/96/26/344419626.db2.gz GNKILBJRFOCTLX-UHFFFAOYSA-N 2 0 183.299 -0.014 10 0 ABAERP CC[N@@H+]1CCCN(C2C[NH2+]C2)CC1 219067135 344419722 /nfs/dbraw/zinc/41/97/22/344419722.db2.gz MWMYWDVNIRXJFU-UHFFFAOYSA-N 2 0 183.299 -0.014 10 0 ABAERP C[N@@H+]1CCC[C@H](N2CC[C@@H]([NH3+])C2=O)C1 219591046 344425473 /nfs/dbraw/zinc/42/54/73/344425473.db2.gz SJVYUTGPURIKPA-DTWKUNHWSA-N 2 0 197.282 -0.360 10 0 ABAERP C[N@@H+]1CC[C@@H](CN2CC[C@@H]([NH3+])C2=O)C1 219590620 344425630 /nfs/dbraw/zinc/42/56/30/344425630.db2.gz BIMVQLBCNSIOKP-RKDXNWHRSA-N 2 0 197.282 -0.502 10 0 ABAERP C[N@@H+]1CCC[C@@H](N2CC[C@@H]([NH3+])C2=O)C1 219590968 344425659 /nfs/dbraw/zinc/42/56/59/344425659.db2.gz SJVYUTGPURIKPA-RKDXNWHRSA-N 2 0 197.282 -0.360 10 0 ABAERP C[N@@H+]1CC[C@H](CN2CC[C@@H]([NH3+])C2=O)C1 219590695 344425704 /nfs/dbraw/zinc/42/57/04/344425704.db2.gz BIMVQLBCNSIOKP-DTWKUNHWSA-N 2 0 197.282 -0.502 10 0 ABAERP C[C@H]1C[NH+](C[C@@H](O)C[NH3+])C[C@@H]1C 219641474 344426315 /nfs/dbraw/zinc/42/63/15/344426315.db2.gz ZFTFJTISHASMBU-CIUDSAMLSA-N 2 0 172.272 -0.106 10 0 ABAERP C[C@@H]1C[N@@H+](C[C@@H](O)C[NH3+])C[C@@H]1C 219641398 344426332 /nfs/dbraw/zinc/42/63/32/344426332.db2.gz ZFTFJTISHASMBU-YIZRAAEISA-N 2 0 172.272 -0.106 10 0 ABAERP CC(C)[NH2+]C[C@H]1C[NH2+]C[C@@H]1O 219623190 344426347 /nfs/dbraw/zinc/42/63/47/344426347.db2.gz JTYRPHSDRHWISQ-SFYZADRCSA-N 2 0 158.245 -0.435 10 0 ABAERP CC(C)[NH2+]C[C@@H]1C[NH2+]C[C@H]1O 219623258 344426406 /nfs/dbraw/zinc/42/64/06/344426406.db2.gz JTYRPHSDRHWISQ-JGVFFNPUSA-N 2 0 158.245 -0.435 10 0 ABAERP CC(C)[NH2+]C[C@@H]1C[NH2+]C[C@@H]1O 219623111 344426427 /nfs/dbraw/zinc/42/64/27/344426427.db2.gz JTYRPHSDRHWISQ-YUMQZZPRSA-N 2 0 158.245 -0.435 10 0 ABAERP NC(=[NH2+])NC(=[NH2+])NC[C@@H]1CCCO1 220313774 344431523 /nfs/dbraw/zinc/43/15/23/344431523.db2.gz URHVLWCIPPXKOR-YFKPBYRVSA-N 2 0 185.231 -0.827 10 0 ABAERP COC[C@@]1(C[NH3+])CC[NH2+]C1 221062327 344437606 /nfs/dbraw/zinc/43/76/06/344437606.db2.gz HCMNBNDFAABNNL-SSDOTTSWSA-N 2 0 144.218 -0.429 10 0 ABAERP COC[C@]1(C[NH3+])CC[NH2+]C1 221062263 344437669 /nfs/dbraw/zinc/43/76/69/344437669.db2.gz HCMNBNDFAABNNL-ZETCQYMHSA-N 2 0 144.218 -0.429 10 0 ABAERP C[NH2+]C[C@@]1(O)CC[N@H+](C)C1 221146403 344438706 /nfs/dbraw/zinc/43/87/06/344438706.db2.gz RRNJQVSXUJPKBX-ZETCQYMHSA-N 2 0 144.218 -0.728 10 0 ABAERP C[C@@H](O)C(C)(C)NC(=[NH2+])NC(N)=[NH2+] 221434074 344443386 /nfs/dbraw/zinc/44/33/86/344443386.db2.gz FJLDQWJUAHEYNF-SCSAIBSYSA-N 2 0 187.247 -0.847 10 0 ABAERP C[NH+](C)C1CC(N2CC[NH2+]CC2)C1 221433234 344443434 /nfs/dbraw/zinc/44/34/34/344443434.db2.gz PEKJAJLAUWVZSC-UHFFFAOYSA-N 2 0 183.299 -0.016 10 0 ABAERP C[C@@H](O)C[NH2+][C@@H]1CC[C@@H]([NH3+])C1 222729826 344454174 /nfs/dbraw/zinc/45/41/74/344454174.db2.gz QWVIAKGALAOAJM-BWZBUEFSSA-N 2 0 158.245 -0.163 10 0 ABAERP 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344456824 /nfs/dbraw/zinc/45/68/24/344456824.db2.gz XBCAEBFACUFLCO-RNFRBKRXSA-N 2 0 171.244 -0.717 10 0 ABAERP CNC(=O)CN(C)[C@@H]1CCC[C@@H]([NH3+])C1 223119421 344456973 /nfs/dbraw/zinc/45/69/73/344456973.db2.gz STWFMTVTYQYOCD-RKDXNWHRSA-N 2 0 199.298 -0.066 10 0 ABAERP C[N@H+](CCO)[C@@H]1CC[C@@H]([NH3+])C1 223133629 344457342 /nfs/dbraw/zinc/45/73/42/344457342.db2.gz ALQZRLDGECCJCC-HTQZYQBOSA-N 2 0 158.245 -0.210 10 0 ABAERP C[N@H+](CCO)[C@H]1CC[C@@H]([NH3+])C1 223133688 344457394 /nfs/dbraw/zinc/45/73/94/344457394.db2.gz ALQZRLDGECCJCC-SFYZADRCSA-N 2 0 158.245 -0.210 10 0 ABAERP [NH3+][C@@H]1CC[C@@H]([N@@H+]2CC[C@@H](O)C2)C1 223170381 344457948 /nfs/dbraw/zinc/45/79/48/344457948.db2.gz VLADUYVVKSBTHQ-IWSPIJDZSA-N 2 0 170.256 -0.067 10 0 ABAERP [NH3+][C@@H]1CC[C@H]([N@@H+]2CC[C@@H](O)C2)C1 223170507 344458123 /nfs/dbraw/zinc/45/81/23/344458123.db2.gz VLADUYVVKSBTHQ-HRDYMLBCSA-N 2 0 170.256 -0.067 10 0 ABAERP C[N@@H+]1CCC[C@H]1CNC(=O)CC[NH3+] 224045102 344465579 /nfs/dbraw/zinc/46/55/79/344465579.db2.gz NGLAOJVEYAGLPU-QMMMGPOBSA-N 2 0 185.271 -0.454 10 0 ABAERP C[N@@H+]1CCC[C@H]1CNC(=O)CCC[NH3+] 224045247 344465653 /nfs/dbraw/zinc/46/56/53/344465653.db2.gz YMDYSIMEDHTAJK-VIFPVBQESA-N 2 0 199.298 -0.064 10 0 ABAERP C[N@@H+]1CCC[C@H]1CNC(=O)C(C)(C)[NH3+] 224048965 344465755 /nfs/dbraw/zinc/46/57/55/344465755.db2.gz RYZFLLFPVSIAJP-QMMMGPOBSA-N 2 0 199.298 -0.066 10 0 ABAERP [NH3+]C[C@H]1C[NH2+]CCN1[C@@H]1CCCOC1 224837801 344473609 /nfs/dbraw/zinc/47/36/09/344473609.db2.gz SMRWSBRXVKIGFW-ZJUUUORDSA-N 2 0 199.298 -0.602 10 0 ABAERP [NH3+]C[C@@H]1C[NH2+]CCN1[C@@H]1CCCOC1 224837755 344473695 /nfs/dbraw/zinc/47/36/95/344473695.db2.gz SMRWSBRXVKIGFW-NXEZZACHSA-N 2 0 199.298 -0.602 10 0 ABAERP C[N@@H+]1CC[C@@H](CN2CC[C@@H]([NH3+])C2)C1 225011248 344475596 /nfs/dbraw/zinc/47/55/96/344475596.db2.gz BFKIGSFSQIRIPY-NXEZZACHSA-N 2 0 183.299 -0.029 10 0 ABAERP C[N@@H+]1CC[C@@H](CN2C[C@@H]([NH3+])CC2=O)C1 225013609 344475654 /nfs/dbraw/zinc/47/56/54/344475654.db2.gz RWHXATMMCUPZHG-BDAKNGLRSA-N 2 0 197.282 -0.502 10 0 ABAERP C[N@@H+]1CC[C@H](CN2C[C@@H]([NH3+])CC2=O)C1 225013649 344475674 /nfs/dbraw/zinc/47/56/74/344475674.db2.gz RWHXATMMCUPZHG-IUCAKERBSA-N 2 0 197.282 -0.502 10 0 ABAERP C[N@@H+]1CC[C@H](CN2CC[C@@H]([NH3+])C2)C1 225011289 344475780 /nfs/dbraw/zinc/47/57/80/344475780.db2.gz BFKIGSFSQIRIPY-VHSXEESVSA-N 2 0 183.299 -0.029 10 0 ABAERP C[C@@H](C(N)=[NH2+])N1CC[C@@H](O)C1 227054111 344520218 /nfs/dbraw/zinc/52/02/18/344520218.db2.gz QXFNXKNWHLMMFY-NTSWFWBYSA-N 2 0 157.217 -0.623 10 0 ABAERP C[N@@H+]1CCC[C@@H]1CN1C[C@@H]([NH3+])C1=O 225930360 344489402 /nfs/dbraw/zinc/48/94/02/344489402.db2.gz QXRQRQCNOOMAEH-HTQZYQBOSA-N 2 0 183.255 -0.750 10 0 ABAERP C[N@@H+]1CCC[C@H]1CN1C[C@@H]([NH3+])C1=O 225930381 344489620 /nfs/dbraw/zinc/48/96/20/344489620.db2.gz QXRQRQCNOOMAEH-JGVFFNPUSA-N 2 0 183.255 -0.750 10 0 ABAERP CNC(=[NH2+])N[C@H]1CC[N@@H+]2CCC[C@@H]12 226094372 344492283 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C[N@@H+]1CC[C@]2(C1)OC[C@@H](C[NH3+])O2 226784706 344513513 /nfs/dbraw/zinc/51/35/13/344513513.db2.gz MCLDTMRTDOUPFU-SFYZADRCSA-N 2 0 172.228 -0.608 10 0 ABAERP C[N@@H+]1CC[C@@]2(C1)OC[C@@H](C[NH3+])O2 226784695 344513645 /nfs/dbraw/zinc/51/36/45/344513645.db2.gz MCLDTMRTDOUPFU-HTQZYQBOSA-N 2 0 172.228 -0.608 10 0 ABAERP C[N@@H+]1CCC[C@@]2(C1)OC[C@@H](C[NH3+])O2 226782794 344513683 /nfs/dbraw/zinc/51/36/83/344513683.db2.gz PLUCELRIVAOQHD-RKDXNWHRSA-N 2 0 186.255 -0.218 10 0 ABAERP C[N@@H+]1CCC[C@]2(C1)OC[C@@H](C[NH3+])O2 226782808 344513733 /nfs/dbraw/zinc/51/37/33/344513733.db2.gz PLUCELRIVAOQHD-BDAKNGLRSA-N 2 0 186.255 -0.218 10 0 ABAERP CN1CCC[N@H+](C)C[C@@H]1C[NH3+] 226848275 344515282 /nfs/dbraw/zinc/51/52/82/344515282.db2.gz VWXKXEJHRUSDMW-QMMMGPOBSA-N 2 0 157.261 -0.419 10 0 ABAERP [NH3+][C@@H]1CC[C@@](O)([C@@H]2CCC[NH2+]2)C1 226873049 344516324 /nfs/dbraw/zinc/51/63/24/344516324.db2.gz MNZBDLJCNBSXSM-VGMNWLOBSA-N 2 0 170.256 -0.019 10 0 ABAERP [NH3+][C@@H]1CC[C@](O)([C@@H]2CCC[NH2+]2)C1 226873058 344516594 /nfs/dbraw/zinc/51/65/94/344516594.db2.gz MNZBDLJCNBSXSM-HRDYMLBCSA-N 2 0 170.256 -0.019 10 0 ABAERP C[C@H]1CCN(CC[NH3+])[C@@H]1CO 226916074 344516863 /nfs/dbraw/zinc/51/68/63/344516863.db2.gz JLVANZWYHHUMDA-JGVFFNPUSA-N 2 0 158.245 -0.352 10 0 ABAERP C[C@@H]1CCN(CC[NH3+])[C@@H]1CO 226916067 344516935 /nfs/dbraw/zinc/51/69/35/344516935.db2.gz JLVANZWYHHUMDA-HTQZYQBOSA-N 2 0 158.245 -0.352 10 0 ABAERP CC[C@H](C(N)=[NH2+])N1CC[C@@H](O)C1 227054120 344520047 /nfs/dbraw/zinc/52/00/47/344520047.db2.gz CBBYRXGMKWDHRA-RNFRBKRXSA-N 2 0 171.244 -0.232 10 0 ABAERP C[C@H](C[NH3+])C[N@@H+]1CC[C@@H](O)C1 227052737 344520079 /nfs/dbraw/zinc/52/00/79/344520079.db2.gz FCKCADPOBAWFCA-HTQZYQBOSA-N 2 0 158.245 -0.352 10 0 ABAERP C[C@H](C(N)=[NH2+])N1CC[C@@H](O)C1 227054103 344520112 /nfs/dbraw/zinc/52/01/12/344520112.db2.gz QXFNXKNWHLMMFY-PHDIDXHHSA-N 2 0 157.217 -0.623 10 0 ABAERP C[C@@H](C[N@@H+]1CC[C@@H](O)C1)C(N)=[NH2+] 227054062 344520165 /nfs/dbraw/zinc/52/01/65/344520165.db2.gz SZFKLLYAOFRQNM-NKWVEPMBSA-N 2 0 171.244 -0.375 10 0 ABAERP C[N@@H+]1CC[C@H](N2CC[C@@H]([NH3+])C2=O)C1 227049217 344520253 /nfs/dbraw/zinc/52/02/53/344520253.db2.gz PZJXTJOKEHJDOT-JGVFFNPUSA-N 2 0 183.255 -0.750 10 0 ABAERP C[N@@H+]1CC[C@H](N2CCC[C@@H]([NH3+])C2=O)C1 227049233 344520311 /nfs/dbraw/zinc/52/03/11/344520311.db2.gz NVHWIPGKHIRKKF-DTWKUNHWSA-N 2 0 197.282 -0.360 10 0 ABAERP C[N@@H+]1CC[C@@H](N2CCC[C@@H]([NH3+])C2=O)C1 227049228 344520332 /nfs/dbraw/zinc/52/03/32/344520332.db2.gz NVHWIPGKHIRKKF-RKDXNWHRSA-N 2 0 197.282 -0.360 10 0 ABAERP C[N@@H+]1CC[C@@H](N2CC[C@@H]([NH3+])C2=O)C1 227049207 344520341 /nfs/dbraw/zinc/52/03/41/344520341.db2.gz PZJXTJOKEHJDOT-HTQZYQBOSA-N 2 0 183.255 -0.750 10 0 ABAERP CC[C@@H](C(N)=[NH2+])N1CC[C@@H](O)C1 227054131 344520362 /nfs/dbraw/zinc/52/03/62/344520362.db2.gz CBBYRXGMKWDHRA-RQJHMYQMSA-N 2 0 171.244 -0.232 10 0 ABAERP C[C@H](CC[NH3+])[N@@H+]1CC[C@@H](O)C1 227052568 344520399 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10 0 ABAERP C[C@@H]1C[C@H](NC2=[NH+]CCN2)CC[NH2+]1 235450784 344750551 /nfs/dbraw/zinc/75/05/51/344750551.db2.gz DYJCKUKCPWGPJJ-HTQZYQBOSA-N 2 0 182.271 -0.324 10 0 ABAERP C[C@@H]1C[N@H+](C)CCN1CC1C[NH2+]C1 235471203 344751046 /nfs/dbraw/zinc/75/10/46/344751046.db2.gz UIJHYKJXHMZIKE-SECBINFHSA-N 2 0 183.299 -0.158 10 0 ABAERP C[C@@H]1C[N@H+](C)CCN1CCC(N)=[NH2+] 235472729 344751153 /nfs/dbraw/zinc/75/11/53/344751153.db2.gz JNXCZOZADLWOFV-MRVPVSSYSA-N 2 0 184.287 -0.052 10 0 ABAERP C[C@@H]1C[N@H+](C)CCN1CC(N)=[NH2+] 235469625 344751244 /nfs/dbraw/zinc/75/12/44/344751244.db2.gz PZGZPOICXDDUNC-SSDOTTSWSA-N 2 0 170.260 -0.442 10 0 ABAERP C[C@H]1CN(C(=O)C[NH+](C)C)C[C@H]1[NH3+] 235567066 344755800 /nfs/dbraw/zinc/75/58/00/344755800.db2.gz ICGCBMHUMSAQCV-JGVFFNPUSA-N 2 0 185.271 -0.646 10 0 ABAERP C[C@H]1CN(C(=O)C[NH+](C)C)C[C@@H]1[NH3+] 235567031 344756015 /nfs/dbraw/zinc/75/60/15/344756015.db2.gz ICGCBMHUMSAQCV-YUMQZZPRSA-N 2 0 185.271 -0.646 10 0 ABAERP C[C@H]1C[N@H+](C)CCN1C1C[NH2+]C1 235573508 344756307 /nfs/dbraw/zinc/75/63/07/344756307.db2.gz OVGPHSRSVWQPGH-QMMMGPOBSA-N 2 0 169.272 -0.406 10 0 ABAERP C[C@H]1C[N@H+](C)CCN1CC(N)=[NH2+] 235576039 344756398 /nfs/dbraw/zinc/75/63/98/344756398.db2.gz PZGZPOICXDDUNC-ZETCQYMHSA-N 2 0 170.260 -0.442 10 0 ABAERP C[C@H]1C[N@H+](C)CCN1CCC(N)=[NH2+] 235578415 344756910 /nfs/dbraw/zinc/75/69/10/344756910.db2.gz JNXCZOZADLWOFV-QMMMGPOBSA-N 2 0 184.287 -0.052 10 0 ABAERP C[C@H]1C[N@H+](C)CCN1CC1C[NH2+]C1 235577125 344757003 /nfs/dbraw/zinc/75/70/03/344757003.db2.gz UIJHYKJXHMZIKE-VIFPVBQESA-N 2 0 183.299 -0.158 10 0 ABAERP C[C@H]1C[N@H+](C)CCCN1C1C[NH2+]C1 235608299 344759184 /nfs/dbraw/zinc/75/91/84/344759184.db2.gz QSSDHDGEJHEFQG-VIFPVBQESA-N 2 0 183.299 -0.016 10 0 ABAERP C[C@H]1C[N@H+](C)CCCN1C(N)=[NH2+] 235607268 344759274 /nfs/dbraw/zinc/75/92/74/344759274.db2.gz STFRYGGUJOYXPF-ZETCQYMHSA-N 2 0 170.260 -0.094 10 0 ABAERP C[C@H]1C[N@H+](C)CCCN1CC(N)=[NH2+] 235613818 344759751 /nfs/dbraw/zinc/75/97/51/344759751.db2.gz TUCBJFIKHZYECU-QMMMGPOBSA-N 2 0 184.287 -0.052 10 0 ABAERP C[C@H]1C[N@H+](C)CCCN1CC[NH3+] 235622362 344760301 /nfs/dbraw/zinc/76/03/01/344760301.db2.gz RWROBCZJPHXLHC-VIFPVBQESA-N 2 0 171.288 -0.029 10 0 ABAERP C[C@H]1C[N@@H+](C)CCN1[C@@H](C)C(N)=[NH2+] 235633457 344760468 /nfs/dbraw/zinc/76/04/68/344760468.db2.gz KICQHOILHHOVJE-YUMQZZPRSA-N 2 0 184.287 -0.053 10 0 ABAERP C[C@H]1CN(C2=[NH+]CCN2)C[C@@H]1[NH3+] 235638892 344760938 /nfs/dbraw/zinc/76/09/38/344760938.db2.gz JMOBVBASOGJUFF-BQBZGAKWSA-N 2 0 168.244 -0.775 10 0 ABAERP C[C@H]1CN(C2=[NH+]CCN2)C[C@H]1[NH3+] 235638927 344761088 /nfs/dbraw/zinc/76/10/88/344761088.db2.gz JMOBVBASOGJUFF-NKWVEPMBSA-N 2 0 168.244 -0.775 10 0 ABAERP C[C@H]1C[N@@H+](C)CCN1[C@H](C)C(N)=[NH2+] 235650055 344761586 /nfs/dbraw/zinc/76/15/86/344761586.db2.gz KICQHOILHHOVJE-JGVFFNPUSA-N 2 0 184.287 -0.053 10 0 ABAERP C[C@H]1C[C@@H](NC2=[NH+]CCN2)CC[NH2+]1 235692430 344763341 /nfs/dbraw/zinc/76/33/41/344763341.db2.gz DYJCKUKCPWGPJJ-YUMQZZPRSA-N 2 0 182.271 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236161202 344775903 /nfs/dbraw/zinc/77/59/03/344775903.db2.gz GIDPKHJMCWMAGN-JECWYVHBSA-N 2 0 183.255 -0.717 10 0 ABAERP NC(=O)[C@@H]1CC[N@H+](C[C@@H]2CC[NH2+]C2)C1 236274507 344779358 /nfs/dbraw/zinc/77/93/58/344779358.db2.gz FYJUHTBDXRWKSF-RKDXNWHRSA-N 2 0 197.282 -0.597 10 0 ABAERP NC(=O)[C@H]1CC[N@H+](C[C@@H]2CC[NH2+]C2)C1 236279482 344779608 /nfs/dbraw/zinc/77/96/08/344779608.db2.gz FYJUHTBDXRWKSF-BDAKNGLRSA-N 2 0 197.282 -0.597 10 0 ABAERP OC([C@H]1CCC[NH2+]1)[C@H]1CCC[NH2+]1 236483854 344786608 /nfs/dbraw/zinc/78/66/08/344786608.db2.gz VKZQXWUUALBONH-HTQZYQBOSA-N 2 0 170.256 -0.149 10 0 ABAERP C/C=C/CNC(=[NH2+])NC(N)=[NH2+] 238013826 344791420 /nfs/dbraw/zinc/79/14/20/344791420.db2.gz JQAJFIIDSDYRIF-NSCUHMNNSA-N 2 0 155.205 -0.430 10 0 ABAERP CC1(C)CN(C(=[NH2+])NC(N)=[NH2+])C1 238228420 344796682 /nfs/dbraw/zinc/79/66/82/344796682.db2.gz AQJZGZFONDFDNI-UHFFFAOYSA-N 2 0 169.232 -0.254 10 0 ABAERP C[NH+](C)CCCNC1=[NH+]CCCN1 238301067 344799889 /nfs/dbraw/zinc/79/98/89/344799889.db2.gz MRVSRYQBQNQYEN-UHFFFAOYSA-N 2 0 184.287 -0.123 10 0 ABAERP COC(=O)[C@@H]1CC[C@@H]([NH3+])[C@@H]([NH3+])C1 238337025 344801987 /nfs/dbraw/zinc/80/19/87/344801987.db2.gz DNPPJTNUNGEUQZ-QYNIQEEDSA-N 2 0 172.228 -0.386 10 0 ABAERP COC(=O)[C@@H]1CC[C@H]([NH3+])[C@@H]([NH3+])C1 238338604 344802044 /nfs/dbraw/zinc/80/20/44/344802044.db2.gz DNPPJTNUNGEUQZ-VQVTYTSYSA-N 2 0 172.228 -0.386 10 0 ABAERP C[C@@H](CO)[NH+]1CCC(O)(C[NH3+])CC1 238373196 344803534 /nfs/dbraw/zinc/80/35/34/344803534.db2.gz AJHFDBBHYPDHSE-QMMMGPOBSA-N 2 0 188.271 -0.847 10 0 ABAERP C[C@H](CO)[N@@H+]1CC[C@@H](C[NH3+])C1 238433225 344806447 /nfs/dbraw/zinc/80/64/47/344806447.db2.gz UHWUYDRKMQOAKC-SFYZADRCSA-N 2 0 158.245 -0.352 10 0 ABAERP C[C@H](CO)[NH+]1CCC(O)(C[NH3+])CC1 238432911 344806538 /nfs/dbraw/zinc/80/65/38/344806538.db2.gz AJHFDBBHYPDHSE-MRVPVSSYSA-N 2 0 188.271 -0.847 10 0 ABAERP [NH3+]CC[C@@H]1C[N@H+](CCO)CCO1 238552961 344812674 /nfs/dbraw/zinc/81/26/74/344812674.db2.gz DACDAWRZYPTEBJ-MRVPVSSYSA-N 2 0 174.244 -0.972 10 0 ABAERP [NH3+]CC[C@H]1C[N@H+](CCO)CCO1 238561554 344813075 /nfs/dbraw/zinc/81/30/75/344813075.db2.gz DACDAWRZYPTEBJ-QMMMGPOBSA-N 2 0 174.244 -0.972 10 0 ABAERP NC(=[NH2+])NC(=[NH2+])N1C[C@H]2CC[C@H]2C1 238578459 344814263 /nfs/dbraw/zinc/81/42/63/344814263.db2.gz DJOPGWAMTJXHCX-OLQVQODUSA-N 2 0 181.243 -0.254 10 0 ABAERP [NH3+]CC(=O)N[C@H]1CCCC[C@@H]1[NH3+] 238605712 344815374 /nfs/dbraw/zinc/81/53/74/344815374.db2.gz FZWSHIUKMQIOQD-BQBZGAKWSA-N 2 0 171.244 -0.669 10 0 ABAERP [NH3+]CC(=O)N[C@H]1CCCC[C@H]1[NH3+] 238605737 344815402 /nfs/dbraw/zinc/81/54/02/344815402.db2.gz FZWSHIUKMQIOQD-RQJHMYQMSA-N 2 0 171.244 -0.669 10 0 ABAERP [NH3+]CC(=O)N[C@@H]1CCCC[C@@H]1[NH3+] 238605348 344815411 /nfs/dbraw/zinc/81/54/11/344815411.db2.gz FZWSHIUKMQIOQD-NKWVEPMBSA-N 2 0 171.244 -0.669 10 0 ABAERP CC[N@H+](C)C[C@@H]1COC[C@H]1[NH3+] 249899277 344827769 /nfs/dbraw/zinc/82/77/69/344827769.db2.gz FYVUPKZIVDIAGL-HTQZYQBOSA-N 2 0 158.245 -0.088 10 0 ABAERP C[NH2+]CCN1CC[N@@H+]2CCC[C@H]2C1 249857182 344827983 /nfs/dbraw/zinc/82/79/83/344827983.db2.gz SOIUDZLHKIEUKP-JTQLQIEISA-N 2 0 183.299 -0.014 10 0 ABAERP CC[N@H+](C)C[C@H]1COC[C@H]1[NH3+] 249899280 344828700 /nfs/dbraw/zinc/82/87/00/344828700.db2.gz FYVUPKZIVDIAGL-JGVFFNPUSA-N 2 0 158.245 -0.088 10 0 ABAERP C[NH+](C)[C@@H]1CCN([C@H]2CC[NH2+]C2)C1 250362063 344832667 /nfs/dbraw/zinc/83/26/67/344832667.db2.gz URKUTWVJMOMKLE-VHSXEESVSA-N 2 0 183.299 -0.016 10 0 ABAERP C[NH+](C)[C@H]1CCN([C@H]2CC[NH2+]C2)C1 250362061 344832768 /nfs/dbraw/zinc/83/27/68/344832768.db2.gz URKUTWVJMOMKLE-UWVGGRQHSA-N 2 0 183.299 -0.016 10 0 ABAERP CC[N@@H+]1CCN(CC[NH3+])C[C@H]1C 250374586 344832778 /nfs/dbraw/zinc/83/27/78/344832778.db2.gz WEEFCTFVMDWEJC-SECBINFHSA-N 2 0 171.288 -0.029 10 0 ABAERP CN1CCN([C@H]2CCOC2)[C@H](C[NH3+])C1 250377272 344833236 /nfs/dbraw/zinc/83/32/36/344833236.db2.gz KUSOQHXIOIPRJX-VHSXEESVSA-N 2 0 199.298 -0.650 10 0 ABAERP 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KAXANRUGIXFVLU-ZETCQYMHSA-N 2 0 155.245 -0.619 10 0 ABAERP C[C@H]([NH3+])CN1C[C@H](F)C[C@H]1C[NH3+] 306158178 345048221 /nfs/dbraw/zinc/04/82/21/345048221.db2.gz DMJAJVLULFVCKI-RNJXMRFFSA-N 2 0 175.251 -0.295 10 0 ABAERP C[C@@H]([NH3+])CN1C[C@H](F)C[C@H]1C[NH3+] 306158177 345048296 /nfs/dbraw/zinc/04/82/96/345048296.db2.gz DMJAJVLULFVCKI-PRJMDXOYSA-N 2 0 175.251 -0.295 10 0 ABAERP C[C@H]1C[NH2+]CC[C@@H]1NCC[NH3+] 306162192 345053542 /nfs/dbraw/zinc/05/35/42/345053542.db2.gz HSVRGKIYRIEDIL-YUMQZZPRSA-N 2 0 157.261 -0.467 10 0 ABAERP C[C@@H]1C[NH2+]CC[C@@H]1NCC[NH3+] 306162190 345053713 /nfs/dbraw/zinc/05/37/13/345053713.db2.gz HSVRGKIYRIEDIL-SFYZADRCSA-N 2 0 157.261 -0.467 10 0 ABAERP C[C@H]1C[NH2+]CC[C@H]1NCC[NH3+] 306162187 345053854 /nfs/dbraw/zinc/05/38/54/345053854.db2.gz HSVRGKIYRIEDIL-JGVFFNPUSA-N 2 0 157.261 -0.467 10 0 ABAERP C[C@@H]1C[NH2+]CC[C@H]1NCC[NH3+] 306162183 345053904 /nfs/dbraw/zinc/05/39/04/345053904.db2.gz HSVRGKIYRIEDIL-HTQZYQBOSA-N 2 0 157.261 -0.467 10 0 ABAERP 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629523919 347345117 /nfs/dbraw/zinc/34/51/17/347345117.db2.gz LRUOYBBEUANMJW-XSPKLOCKSA-N 2 0 197.282 -0.280 10 0 ABAERP NC(=O)[C@H]1C[C@H]([NH2+][C@H]2CCC[C@H]2[NH3+])C1 629523916 347345126 /nfs/dbraw/zinc/34/51/26/347345126.db2.gz LRUOYBBEUANMJW-BGZDPUMWSA-N 2 0 197.282 -0.280 10 0 ABAERP NC(=O)[C@H]1C[C@H]([NH2+][C@@H]2CCC[C@H]2[NH3+])C1 629523917 347345269 /nfs/dbraw/zinc/34/52/69/347345269.db2.gz LRUOYBBEUANMJW-FNCVBFRFSA-N 2 0 197.282 -0.280 10 0 ABAERP C[C@@H]([NH2+][C@H]1C[C@H](C(N)=O)C1)C1C[NH2+]C1 629523144 347345417 /nfs/dbraw/zinc/34/54/17/347345417.db2.gz ADYHIEFYIBEQHS-ZXFLCMHBSA-N 2 0 197.282 -0.552 10 0 ABAERP C[C@H]([NH2+][C@H]1C[C@H](C(N)=O)C1)C1C[NH2+]C1 629523143 347345568 /nfs/dbraw/zinc/34/55/68/347345568.db2.gz ADYHIEFYIBEQHS-ZKWXMUAHSA-N 2 0 197.282 -0.552 10 0 ABAERP NC(=O)[C@H]1C[C@H]([NH2+][C@H]2CCC[C@@H]2[NH3+])C1 629523918 347345596 /nfs/dbraw/zinc/34/55/96/347345596.db2.gz LRUOYBBEUANMJW-JBDRJPRFSA-N 2 0 197.282 -0.280 10 0 ABAERP [NH3+]CCCOCCN[C@H]1CC[NH2+]C1 629536910 347346066 /nfs/dbraw/zinc/34/60/66/347346066.db2.gz HPCIUPKVXUIOGZ-VIFPVBQESA-N 2 0 187.287 -0.697 10 0 ABAERP [NH3+]CCCOCCN[C@@H]1CC[NH2+]C1 629536885 347346473 /nfs/dbraw/zinc/34/64/73/347346473.db2.gz HPCIUPKVXUIOGZ-SECBINFHSA-N 2 0 187.287 -0.697 10 0 ABAERP C[C@@H]1[NH2+]CC[C@H]1N[C@H]1CC[NH2+]C1 629546380 347348139 /nfs/dbraw/zinc/34/81/39/347348139.db2.gz PGAFGVMDJJRURN-XHNCKOQMSA-N 2 0 169.272 -0.312 10 0 ABAERP C[C@@H]1[NH2+]CC[C@H]1N[C@@H]1CC[NH2+]C1 629546373 347348154 /nfs/dbraw/zinc/34/81/54/347348154.db2.gz PGAFGVMDJJRURN-DJLDLDEBSA-N 2 0 169.272 -0.312 10 0 ABAERP C[C@H](N[C@@H]1CC[NH2+][C@H]1C)C1C[NH2+]C1 629546900 347348176 /nfs/dbraw/zinc/34/81/76/347348176.db2.gz QNYGQYKMRADVFZ-OYNCUSHFSA-N 2 0 183.299 -0.066 10 0 ABAERP C[C@H]1C[N@H+](C)C[C@H]1N[C@@H]1CC[NH2+]C1 629553345 347349727 /nfs/dbraw/zinc/34/97/27/347349727.db2.gz MPFFEHFXDBCZCF-IVZWLZJFSA-N 2 0 183.299 -0.112 10 0 ABAERP C[C@@H]1C[N@H+](C)C[C@@H]1N[C@@H]1CC[NH2+]C1 629553343 347349864 /nfs/dbraw/zinc/34/98/64/347349864.db2.gz MPFFEHFXDBCZCF-BBBLOLIVSA-N 2 0 183.299 -0.112 10 0 ABAERP CCN(CC[NH3+])C[C@@H]1C[NH2+]CCO1 629558163 347350622 /nfs/dbraw/zinc/35/06/22/347350622.db2.gz CANWIYUZAGSFEK-VIFPVBQESA-N 2 0 187.287 -0.745 10 0 ABAERP CCN(CC[NH3+])C[C@H]1C[NH2+]CCO1 629558162 347350813 /nfs/dbraw/zinc/35/08/13/347350813.db2.gz CANWIYUZAGSFEK-SECBINFHSA-N 2 0 187.287 -0.745 10 0 ABAERP C[C@@]12C[NH2+]C[C@]1(C)CN(CC[NH3+])C2 629596358 347351249 /nfs/dbraw/zinc/35/12/49/347351249.db2.gz XJWXAMSMGRRPGJ-AOOOYVTPSA-N 2 0 183.299 -0.124 10 0 ABAERP C[NH2+]CCC[N@H+](C)[C@H]1C[C@@H](C(N)=O)C1 629581457 347351387 /nfs/dbraw/zinc/35/13/87/347351387.db2.gz BFSCMXRAEOUKGS-DTORHVGOSA-N 2 0 199.298 -0.208 10 0 ABAERP C[NH2+]CCOCC[N@H+](C)CCC[NH3+] 629570111 347351429 /nfs/dbraw/zinc/35/14/29/347351429.db2.gz ICWGFQKCVSSCGE-UHFFFAOYSA-N 3 0 189.303 -0.497 10 0 ABAERP C[NH2+]CCOCCN(C)C[C@@H](C)[NH3+] 629569860 347351573 /nfs/dbraw/zinc/35/15/73/347351573.db2.gz GHDZSLCAMLYYKO-SECBINFHSA-N 2 0 189.303 -0.499 10 0 ABAERP C[NH2+]CCOCCN(C)C[C@H](C)[NH3+] 629569861 347351724 /nfs/dbraw/zinc/35/17/24/347351724.db2.gz GHDZSLCAMLYYKO-VIFPVBQESA-N 2 0 189.303 -0.499 10 0 ABAERP C[NH2+]CCOCCN(C)CC[NH3+] 629571346 347351739 /nfs/dbraw/zinc/35/17/39/347351739.db2.gz SNDODACAFLBPKI-UHFFFAOYSA-N 2 0 175.276 -0.887 10 0 ABAERP C[NH2+]CCOCC[N@H+](C)CCOC 629569737 347351823 /nfs/dbraw/zinc/35/18/23/347351823.db2.gz RFYQQNMHCXOXQW-UHFFFAOYSA-N 2 0 190.287 -0.199 10 0 ABAERP CC[C@@H](C(=O)NCCC[NH3+])[NH+](C)C 629610801 347352407 /nfs/dbraw/zinc/35/24/07/347352407.db2.gz JBWLWQGRSPZRRZ-QMMMGPOBSA-N 2 0 187.287 -0.208 10 0 ABAERP CC[C@H](C(=O)NCCC[NH3+])[NH+](C)C 629610800 347352509 /nfs/dbraw/zinc/35/25/09/347352509.db2.gz JBWLWQGRSPZRRZ-MRVPVSSYSA-N 2 0 187.287 -0.208 10 0 ABAERP C[C@@H]1[NH2+]CC[C@H]1NCCC[NH3+] 629601287 347352542 /nfs/dbraw/zinc/35/25/42/347352542.db2.gz BXQZUEHSSCVPEY-JGVFFNPUSA-N 2 0 157.261 -0.325 10 0 ABAERP C[C@@H]1[NH2+]CC[C@H]1NC[C@@]12C[NH2+]C[C@@H]1C2 629672837 347354832 /nfs/dbraw/zinc/35/48/32/347354832.db2.gz ZWHJVFGLHIWEGF-UKKRHICBSA-N 2 0 195.310 -0.064 10 0 ABAERP C[C@@H]1C[NH2+]C[C@@H](N[C@@H]2CC[NH2+]C2)C1 629673835 347354899 /nfs/dbraw/zinc/35/48/99/347354899.db2.gz JQGHVGALBBXWRA-AEJSXWLSSA-N 2 0 183.299 -0.064 10 0 ABAERP C[C@@H]1[NH2+]CC[C@H]1NC[C@]12C[NH2+]C[C@H]1C2 629672838 347354909 /nfs/dbraw/zinc/35/49/09/347354909.db2.gz ZWHJVFGLHIWEGF-ZDCRXTMVSA-N 2 0 195.310 -0.064 10 0 ABAERP C[C@H]1C[NH2+]C[C@@H](N[C@@H]2CC[NH2+]C2)C1 629673836 347355177 /nfs/dbraw/zinc/35/51/77/347355177.db2.gz JQGHVGALBBXWRA-BBBLOLIVSA-N 2 0 183.299 -0.064 10 0 ABAERP [NH3+]CC1(CN[C@@H]2CC[NH2+]C2)CC1 629673790 347355231 /nfs/dbraw/zinc/35/52/31/347355231.db2.gz HYRDKVFXCBHSOZ-MRVPVSSYSA-N 2 0 169.272 -0.323 10 0 ABAERP C[C@H]1C[NH2+]C[C@H](N[C@@H]2CC[NH2+]C2)C1 629673838 347355821 /nfs/dbraw/zinc/35/58/21/347355821.db2.gz JQGHVGALBBXWRA-OPRDCNLKSA-N 2 0 183.299 -0.064 10 0 ABAERP C[C@@H]1C[NH2+]C[C@H](N[C@@H]2CC[NH2+]C2)C1 629673837 347355842 /nfs/dbraw/zinc/35/58/42/347355842.db2.gz JQGHVGALBBXWRA-IVZWLZJFSA-N 2 0 183.299 -0.064 10 0 ABAERP C[NH2+]Cc1cn(C[C@H]2CCC[NH2+]2)nn1 630604681 347368551 /nfs/dbraw/zinc/36/85/51/347368551.db2.gz UCKYOMHLGSJTLC-MRVPVSSYSA-N 2 0 195.270 -0.251 10 0 ABAERP C[NH2+]Cc1cn(C[C@@H]2CCC[NH2+]2)nn1 630604684 347368588 /nfs/dbraw/zinc/36/85/88/347368588.db2.gz UCKYOMHLGSJTLC-QMMMGPOBSA-N 2 0 195.270 -0.251 10 0 ABAERP CC[C@H](C(N)=O)[N@@H+]1C[C@@H](C)[C@@H](C[NH3+])C1 631837957 347388876 /nfs/dbraw/zinc/38/88/76/347388876.db2.gz HOBSAENLZAVSEW-HRDYMLBCSA-N 2 0 199.298 -0.223 10 0 ABAERP CC[C@H](C(N)=O)[N@H+]1C[C@H](C[NH3+])[C@@H](C)C1 631837959 347389067 /nfs/dbraw/zinc/38/90/67/347389067.db2.gz HOBSAENLZAVSEW-XHNCKOQMSA-N 2 0 199.298 -0.223 10 0 ABAERP CC[C@H](C(N)=O)[N@@H+]1C[C@H](C)[C@H](C[NH3+])C1 631837953 347389145 /nfs/dbraw/zinc/38/91/45/347389145.db2.gz HOBSAENLZAVSEW-DJLDLDEBSA-N 2 0 199.298 -0.223 10 0 ABAERP C[C@@H]1C[N@H+](CC(=O)N(C)C)C[C@H]1C[NH3+] 631838105 347389780 /nfs/dbraw/zinc/38/97/80/347389780.db2.gz IYIARWFPSFQQMH-RKDXNWHRSA-N 2 0 199.298 -0.399 10 0 ABAERP C[C@@H]1C[N@@H+]([C@@H]2CCNC2=O)C[C@@H]1C[NH3+] 631838120 347389986 /nfs/dbraw/zinc/38/99/86/347389986.db2.gz JCLKBQAJVAVFRB-HRDYMLBCSA-N 2 0 197.282 -0.599 10 0 ABAERP C[C@@H]1C[N@@H+]([C@H]2CCNC2=O)C[C@@H]1C[NH3+] 631838122 347390030 /nfs/dbraw/zinc/39/00/30/347390030.db2.gz JCLKBQAJVAVFRB-VGMNWLOBSA-N 2 0 197.282 -0.599 10 0 ABAERP C[C@@H]1C[N@H+](CC(=O)N(C)C)C[C@@H]1C[NH3+] 631838102 347390052 /nfs/dbraw/zinc/39/00/52/347390052.db2.gz IYIARWFPSFQQMH-BDAKNGLRSA-N 2 0 199.298 -0.399 10 0 ABAERP C[C@@H]1CN(CC[NH3+])C[C@H]1C[NH3+] 631838822 347390073 /nfs/dbraw/zinc/39/00/73/347390073.db2.gz VTFNZJBJCYOCNC-HTQZYQBOSA-N 2 0 157.261 -0.528 10 0 ABAERP C[C@H]1C[N@H+](CC(=O)N(C)C)C[C@H]1C[NH3+] 631838103 347390284 /nfs/dbraw/zinc/39/02/84/347390284.db2.gz IYIARWFPSFQQMH-DTWKUNHWSA-N 2 0 199.298 -0.399 10 0 ABAERP C[C@H]1C[N@H+](CC(=O)N(C)C)C[C@@H]1C[NH3+] 631838104 347390392 /nfs/dbraw/zinc/39/03/92/347390392.db2.gz IYIARWFPSFQQMH-IUCAKERBSA-N 2 0 199.298 -0.399 10 0 ABAERP C[C@@H]1C[N@@H+]([C@@H](C)C(N)=O)C[C@@H]1C[NH3+] 631838696 347390443 /nfs/dbraw/zinc/39/04/43/347390443.db2.gz STCYAUMFBUCQNK-CSMHCCOUSA-N 2 0 185.271 -0.613 10 0 ABAERP C[C@@H]1CN(CCC[NH3+])C[C@H]1C[NH3+] 631838793 347390555 /nfs/dbraw/zinc/39/05/55/347390555.db2.gz VEEZHZBVKJKZBO-RKDXNWHRSA-N 2 0 171.288 -0.138 10 0 ABAERP C[C@@H]1C[N@@H+]([C@H](C)C(N)=O)C[C@@H]1C[NH3+] 631838698 347390602 /nfs/dbraw/zinc/39/06/02/347390602.db2.gz STCYAUMFBUCQNK-PRJMDXOYSA-N 2 0 185.271 -0.613 10 0 ABAERP C[C@H]([NH3+])CN1C[C@@H](C)[C@H](C[NH3+])C1 631838353 347390635 /nfs/dbraw/zinc/39/06/35/347390635.db2.gz MUWKPJZQFXVBCZ-HRDYMLBCSA-N 2 0 171.288 -0.140 10 0 ABAERP C1CO[C@H](CN2C[C@@H]3C[C@H]2C[NH2+]3)C[NH2+]1 631847731 347391230 /nfs/dbraw/zinc/39/12/30/347391230.db2.gz AMZANHCCDHWCPM-GUBZILKMSA-N 2 0 197.282 -0.979 10 0 ABAERP C1CO[C@@H](CN2C[C@@H]3C[C@H]2C[NH2+]3)C[NH2+]1 631847732 347391262 /nfs/dbraw/zinc/39/12/62/347391262.db2.gz AMZANHCCDHWCPM-LPEHRKFASA-N 2 0 197.282 -0.979 10 0 ABAERP C[C@@H]1C[C@@H]([NH3+])CN1C[C@H]1C[NH2+]CCO1 631863179 347392232 /nfs/dbraw/zinc/39/22/32/347392232.db2.gz XNRNODWRNDIKGE-OPRDCNLKSA-N 2 0 199.298 -0.604 10 0 ABAERP C[C@@H]1C[C@H]([NH3+])CN1C[C@@H]1C[NH2+]CCO1 631863180 347392242 /nfs/dbraw/zinc/39/22/42/347392242.db2.gz XNRNODWRNDIKGE-UTLUCORTSA-N 2 0 199.298 -0.604 10 0 ABAERP C[C@@H]1C[C@H]([NH3+])CN1C[C@H]1C[NH2+]CCO1 631863178 347392438 /nfs/dbraw/zinc/39/24/38/347392438.db2.gz XNRNODWRNDIKGE-KXUCPTDWSA-N 2 0 199.298 -0.604 10 0 ABAERP C[C@@H]1C[C@H]([NH3+])CN1CCC[NH3+] 631861039 347392558 /nfs/dbraw/zinc/39/25/58/347392558.db2.gz UPYADOFCSFGFII-SFYZADRCSA-N 2 0 157.261 -0.243 10 0 ABAERP C[C@@H]1C[C@@H]([NH3+])CN1CCC[NH3+] 631861037 347392724 /nfs/dbraw/zinc/39/27/24/347392724.db2.gz UPYADOFCSFGFII-HTQZYQBOSA-N 2 0 157.261 -0.243 10 0 ABAERP 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/nfs/dbraw/zinc/98/37/08/351983708.db2.gz DEKFAWNUCUMJPQ-IWSPIJDZSA-N 2 0 197.282 -0.680 10 0 ABAERP C[C@@H]1CN(C(=O)C2C[NH2+]C2)CC[NH2+]1 307148014 351989819 /nfs/dbraw/zinc/98/98/19/351989819.db2.gz PPHLMLHOIOKTSU-SSDOTTSWSA-N 2 0 183.255 -0.974 10 0 ABAERP C[C@@H]1[NH2+]CC[C@H]1NC(=O)C[NH+](C)C 307144928 351989927 /nfs/dbraw/zinc/98/99/27/351989927.db2.gz MGECOEIZWQHKRX-JGVFFNPUSA-N 2 0 185.271 -0.585 10 0 ABAERP CC(C)([NH3+])C(=O)N[C@@H]1CCC[C@H]1C[NH3+] 307145877 351989984 /nfs/dbraw/zinc/98/99/84/351989984.db2.gz MTRQVKXDNALLGW-JGVFFNPUSA-N 2 0 199.298 -0.033 10 0 ABAERP CC(C)([NH3+])C(=O)N[C@@H]1CCC[C@@H]1C[NH3+] 307145875 351989994 /nfs/dbraw/zinc/98/99/94/351989994.db2.gz MTRQVKXDNALLGW-HTQZYQBOSA-N 2 0 199.298 -0.033 10 0 ABAERP C[C@@]1(C(=O)NC2C[NH2+]C2)CC[NH2+]C1 307199079 351993903 /nfs/dbraw/zinc/99/39/03/351993903.db2.gz ZFKKGKNEBQKNIN-SECBINFHSA-N 2 0 183.255 -0.926 10 0 ABAERP CC(C)([NH3+])CNC(=O)[C@@H]1CCC[NH2+]C1 307204507 351994202 /nfs/dbraw/zinc/99/42/02/351994202.db2.gz FYMZMUHHKFTBRH-MRVPVSSYSA-N 2 0 199.298 -0.161 10 0 ABAERP CC(C)([NH3+])CNC(=O)[C@H]1CCC[NH2+]C1 307235922 351997572 /nfs/dbraw/zinc/99/75/72/351997572.db2.gz FYMZMUHHKFTBRH-QMMMGPOBSA-N 2 0 199.298 -0.161 10 0 ABAERP C[C@@H]1C[NH2+]C[C@H]1C(=O)N(C)C1C[NH2+]C1 307254735 351998479 /nfs/dbraw/zinc/99/84/79/351998479.db2.gz YIFVQRLFXRIDCQ-VXNVDRBHSA-N 2 0 197.282 -0.728 10 0 ABAERP CN(C[C@]1(C)CC[NH2+]C1)C1C[NH2+]C1 307268910 352000010 /nfs/dbraw/zinc/00/00/10/352000010.db2.gz GEPDSCUVMVGSEO-SNVBAGLBSA-N 2 0 183.299 -0.110 10 0 ABAERP C[C@H]([NH3+])CC(=O)N[C@@H]1CC[NH2+]C[C@@H]1C 307281705 352000380 /nfs/dbraw/zinc/00/03/80/352000380.db2.gz GJUOHJFXBIFANR-XHNCKOQMSA-N 2 0 199.298 -0.162 10 0 ABAERP C[C@H]([NH3+])CC(=O)N[C@H]1CC[NH2+]C[C@H]1C 307281704 352000539 /nfs/dbraw/zinc/00/05/39/352000539.db2.gz GJUOHJFXBIFANR-VGMNWLOBSA-N 2 0 199.298 -0.162 10 0 ABAERP C[C@H]([NH3+])CC(=O)N[C@H]1CC[NH2+]C[C@@H]1C 307281702 352000579 /nfs/dbraw/zinc/00/05/79/352000579.db2.gz GJUOHJFXBIFANR-CIUDSAMLSA-N 2 0 199.298 -0.162 10 0 ABAERP C[C@H]([NH3+])CC(=O)N[C@@H]1CC[NH2+]C[C@H]1C 307281703 352000646 /nfs/dbraw/zinc/00/06/46/352000646.db2.gz GJUOHJFXBIFANR-HRDYMLBCSA-N 2 0 199.298 -0.162 10 0 ABAERP C[C@@H]1C[C@H](C[NH3+])CN1C(=O)C1C[NH2+]C1 307399628 352009814 /nfs/dbraw/zinc/00/98/14/352009814.db2.gz XOWKBLFIQRBNOE-HTQZYQBOSA-N 2 0 197.282 -0.599 10 0 ABAERP C[C@@H]1C[C@@H](C[NH3+])CN1C(=O)C1C[NH2+]C1 307399630 352009885 /nfs/dbraw/zinc/00/98/85/352009885.db2.gz XOWKBLFIQRBNOE-SFYZADRCSA-N 2 0 197.282 -0.599 10 0 ABAERP O[C@@]1(C2C[NH2+]C2)CC[N@@H+]2CC[C@H]1C2 307444951 352014077 /nfs/dbraw/zinc/01/40/77/352014077.db2.gz DYXUPIWOGHQHMW-WPRPVWTQSA-N 2 0 182.267 -0.338 10 0 ABAERP C[C@@H]1[NH2+]CCC[C@@H]1C(=O)NCC[NH3+] 307447635 352014084 /nfs/dbraw/zinc/01/40/84/352014084.db2.gz YBSIYLLHPBMKJG-YUMQZZPRSA-N 2 0 185.271 -0.551 10 0 ABAERP C[C@@H]1[NH2+]CCC[C@H]1C(=O)NCC[NH3+] 307447633 352014093 /nfs/dbraw/zinc/01/40/93/352014093.db2.gz YBSIYLLHPBMKJG-JGVFFNPUSA-N 2 0 185.271 -0.551 10 0 ABAERP C[C@H]([NH3+])CC(=O)N[C@@H]1C[NH2+]CC[C@H]1C 307460463 352014526 /nfs/dbraw/zinc/01/45/26/352014526.db2.gz FKQHVLOSTYAZPF-HRDYMLBCSA-N 2 0 199.298 -0.162 10 0 ABAERP C[C@H]([NH3+])CC(=O)N[C@H]1C[NH2+]CC[C@H]1C 307460465 352014648 /nfs/dbraw/zinc/01/46/48/352014648.db2.gz FKQHVLOSTYAZPF-VGMNWLOBSA-N 2 0 199.298 -0.162 10 0 ABAERP C[C@H]([NH3+])CC(=O)N[C@H]1C[NH2+]CC[C@@H]1C 307460460 352014747 /nfs/dbraw/zinc/01/47/47/352014747.db2.gz FKQHVLOSTYAZPF-CIUDSAMLSA-N 2 0 199.298 -0.162 10 0 ABAERP C[C@H]([NH3+])CC(=O)N[C@@H]1C[NH2+]CC[C@@H]1C 307460468 352014840 /nfs/dbraw/zinc/01/48/40/352014840.db2.gz FKQHVLOSTYAZPF-XHNCKOQMSA-N 2 0 199.298 -0.162 10 0 ABAERP [NH3+][C@@H]1CC[C@H](C(=O)N[C@@H]2C[C@H]2[NH3+])C1 307521063 352019413 /nfs/dbraw/zinc/01/94/13/352019413.db2.gz SNPJOSBNNINUQS-LXGUWJNJSA-N 2 0 183.255 -0.670 10 0 ABAERP [NH3+][C@H]1C[C@@H]1NC(=O)[C@H]1CC[C@@H]([NH3+])C1 307521065 352019426 /nfs/dbraw/zinc/01/94/26/352019426.db2.gz SNPJOSBNNINUQS-YWIQKCBGSA-N 2 0 183.255 -0.670 10 0 ABAERP [NH3+][C@@H]1CC[C@H](C(=O)N[C@H]2C[C@H]2[NH3+])C1 307521064 352019445 /nfs/dbraw/zinc/01/94/45/352019445.db2.gz SNPJOSBNNINUQS-OSMVPFSASA-N 2 0 183.255 -0.670 10 0 ABAERP [NH3+][C@H]1C[C@H]1NC(=O)[C@H]1CC[C@@H]([NH3+])C1 307521062 352019457 /nfs/dbraw/zinc/01/94/57/352019457.db2.gz SNPJOSBNNINUQS-FKSUSPILSA-N 2 0 183.255 -0.670 10 0 ABAERP C[C@H]([NH3+])[C@H](C)N(C)CCO 307650419 352029495 /nfs/dbraw/zinc/02/94/95/352029495.db2.gz JZHQBPQGQDDEIA-BQBZGAKWSA-N 2 0 146.234 -0.354 10 0 ABAERP C[C@H]([NH3+])[C@@H](C)N(C)CCO 307650420 352029520 /nfs/dbraw/zinc/02/95/20/352029520.db2.gz JZHQBPQGQDDEIA-NKWVEPMBSA-N 2 0 146.234 -0.354 10 0 ABAERP C[C@]1(C(=O)N[C@@H]2CC[NH2+]C2)CCC[NH2+]1 307724808 352035891 /nfs/dbraw/zinc/03/58/91/352035891.db2.gz ZOLIQOXITAMGDM-PSASIEDQSA-N 2 0 197.282 -0.393 10 0 ABAERP C[C@@]1(C(=O)N[C@@H]2CC[NH2+]C2)CCC[NH2+]1 307724809 352036144 /nfs/dbraw/zinc/03/61/44/352036144.db2.gz ZOLIQOXITAMGDM-SCZZXKLOSA-N 2 0 197.282 -0.393 10 0 ABAERP C[NH2+][C@H](C)CNC(=O)C[C@H](C)[NH3+] 308182175 352044793 /nfs/dbraw/zinc/04/47/93/352044793.db2.gz HCQLVWHJVWCVEI-NKWVEPMBSA-N 2 0 173.260 -0.552 10 0 ABAERP C[NH2+][C@@H](C)CNC(=O)C[C@H](C)[NH3+] 308182173 352045194 /nfs/dbraw/zinc/04/51/94/352045194.db2.gz HCQLVWHJVWCVEI-BQBZGAKWSA-N 2 0 173.260 -0.552 10 0 ABAERP C[C@H]([NH3+])CC(=O)NCC[C@@H](C)[NH3+] 308380165 352050268 /nfs/dbraw/zinc/05/02/68/352050268.db2.gz PWEIIHZMJJXEPO-RQJHMYQMSA-N 2 0 173.260 -0.423 10 0 ABAERP C[C@@H]1CN(C(=O)C[NH3+])C[C@@]1(C)C[NH3+] 335397753 352096861 /nfs/dbraw/zinc/09/68/61/352096861.db2.gz XFFHHCHGJJGVRR-VXNVDRBHSA-N 2 0 185.271 -0.612 10 0 ABAERP C[C@@H]1C[N@H+](C)C[C@@H]1NC1C[NH2+]C1 335525343 352101900 /nfs/dbraw/zinc/10/19/00/352101900.db2.gz JYPZITQTJNNJPY-APPZFPTMSA-N 2 0 169.272 -0.502 10 0 ABAERP C[C@@H]1C[N@H+](C)C[C@H]1NC1C[NH2+]C1 335525346 352102281 /nfs/dbraw/zinc/10/22/81/352102281.db2.gz JYPZITQTJNNJPY-VXNVDRBHSA-N 2 0 169.272 -0.502 10 0 ABAERP C[C@H]([NH3+])CCNC(=O)CC[C@H](C)[NH3+] 379668625 352153288 /nfs/dbraw/zinc/15/32/88/352153288.db2.gz ZXCRMFXMGGJOPA-YUMQZZPRSA-N 2 0 187.287 -0.033 10 0 ABAERP C[C@H]([NH3+])CCNC(=O)CC[C@@H](C)[NH3+] 379668615 352153349 /nfs/dbraw/zinc/15/33/49/352153349.db2.gz ZXCRMFXMGGJOPA-SFYZADRCSA-N 2 0 187.287 -0.033 10 0 ABAERP [NH3+]CC1(C[NH2+]C[C@@H]2COCCN2)CC1 530247404 352188976 /nfs/dbraw/zinc/18/89/76/352188976.db2.gz RUEPGRYTNHBAHF-SECBINFHSA-N 2 0 199.298 -0.697 10 0 ABAERP [NH3+]CC1(C[NH2+]C[C@H]2COCCN2)CC1 530247405 352189020 /nfs/dbraw/zinc/18/90/20/352189020.db2.gz RUEPGRYTNHBAHF-VIFPVBQESA-N 2 0 199.298 -0.697 10 0 ABAERP CN1CC[N@H+](C)CC(C[NH3+])C1 536952121 352190603 /nfs/dbraw/zinc/19/06/03/352190603.db2.gz BKGRSIWNSCLPOE-UHFFFAOYSA-N 2 0 157.261 -0.562 10 0 ABAERP [NH3+]C[C@H]1C[C@@]2(CCC[NH2+]2)CO1 536957722 352193644 /nfs/dbraw/zinc/19/36/44/352193644.db2.gz JSAYMYBAZDMOKS-SFYZADRCSA-N 2 0 156.229 -0.144 10 0 ABAERP [NH3+]C[C@H]1C[C@]2(CCC[NH2+]2)CO1 536957707 352193706 /nfs/dbraw/zinc/19/37/06/352193706.db2.gz JSAYMYBAZDMOKS-HTQZYQBOSA-N 2 0 156.229 -0.144 10 0 ABAERP NC(=[NH2+])NC(=[NH2+])N1CCC(F)CC1 575450923 352212029 /nfs/dbraw/zinc/21/20/29/352212029.db2.gz KATBMVMBRBBILF-UHFFFAOYSA-N 2 0 187.222 -0.162 10 0 ABAERP [NH3+]C[C@H]1C[C@H]([NH3+])C1 575451919 352216026 /nfs/dbraw/zinc/21/60/26/352216026.db2.gz AIRDQBVEPGJBJY-URHBZAFASA-N 2 0 100.165 -0.318 10 0 ABAERP [NH2+]=C(NO)C1(C[NH3+])CC1 575452080 352216923 /nfs/dbraw/zinc/21/69/23/352216923.db2.gz CSWGZMPFLNMHEL-UHFFFAOYSA-N 2 0 129.163 -0.319 10 0 ABAERP [NH3+]CC1(Nc2cc[nH+]cc2)COC1 575454703 352225382 /nfs/dbraw/zinc/22/53/82/352225382.db2.gz ZZWSZQBQHKJHRS-UHFFFAOYSA-N 2 0 179.223 -0.357 10 0 ABAERP Cn1c[nH+]cc1NCC[NH3+] 575456436 352230333 /nfs/dbraw/zinc/23/03/33/352230333.db2.gz LBHUOWKTCAPRMD-UHFFFAOYSA-N 2 0 140.190 -0.209 10 0 ABAERP [NH3+]CC1=CC[C@H]([NH3+])C1 575457924 352234821 /nfs/dbraw/zinc/23/48/21/352234821.db2.gz NRMZKAHIWMRXES-LURJTMIESA-N 2 0 112.176 -0.007 10 0 ABAERP [NH3+]CC1=CC[C@@H]([NH3+])C1 575457925 352234990 /nfs/dbraw/zinc/23/49/90/352234990.db2.gz NRMZKAHIWMRXES-ZCFIWIBFSA-N 2 0 112.176 -0.007 10 0 ABAERP NC(=[NH2+])C1(O)CC[NH2+]CC1 575458153 352235602 /nfs/dbraw/zinc/23/56/02/352235602.db2.gz SPCDELXMHRGXOC-UHFFFAOYSA-N 2 0 143.190 -0.963 10 0 ABAERP [NH3+]C[C@@H]1C[NH2+]CCOC1 575458641 352237796 /nfs/dbraw/zinc/23/77/96/352237796.db2.gz CFHZOTSWPPMECS-ZCFIWIBFSA-N 2 0 130.191 -0.819 10 0 ABAERP [NH3+]C[C@H]1C[NH2+]CCOC1 575458638 352237928 /nfs/dbraw/zinc/23/79/28/352237928.db2.gz CFHZOTSWPPMECS-LURJTMIESA-N 2 0 130.191 -0.819 10 0 ABAERP OC1(C2=[NH+]CCN2)CC[NH2+]CC1 575464419 352258897 /nfs/dbraw/zinc/25/88/97/352258897.db2.gz GQHWJTHYIMEAGH-UHFFFAOYSA-N 2 0 169.228 -0.897 10 0 ABAERP [NH3+]CC1(N2C[C@H]3C[C@H]3C2)COC1 575464444 352258995 /nfs/dbraw/zinc/25/89/95/352258995.db2.gz RDLUSWHHLBOLRP-OCAPTIKFSA-N 2 0 168.240 -0.334 10 0 ABAERP C[NH+]1CCC(N[C@H]2CNOC2)CC1 575464904 352260925 /nfs/dbraw/zinc/26/09/25/352260925.db2.gz WGNNKVXGABUTNI-VIFPVBQESA-N 2 0 185.271 -0.426 10 0 ABAERP C[NH+]1CCC(N[C@@H]2CNOC2)CC1 575464903 352260943 /nfs/dbraw/zinc/26/09/43/352260943.db2.gz WGNNKVXGABUTNI-SECBINFHSA-N 2 0 185.271 -0.426 10 0 ABAERP NC(=[NH2+])NC(=[NH2+])N1CCC[C@@H](F)C1 575465718 352264347 /nfs/dbraw/zinc/26/43/47/352264347.db2.gz VVDXAMWBHOAKGV-RXMQYKEDSA-N 2 0 187.222 -0.162 10 0 ABAERP NC(=[NH2+])NC(=[NH2+])N1CCC[C@H](F)C1 575465720 352264670 /nfs/dbraw/zinc/26/46/70/352264670.db2.gz VVDXAMWBHOAKGV-YFKPBYRVSA-N 2 0 187.222 -0.162 10 0 ABAERP NC(=[NH2+])NC(=[NH2+])N[C@H]1C=CCC1 575466170 352266797 /nfs/dbraw/zinc/26/67/97/352266797.db2.gz CFXFTTMUBBIZBD-YFKPBYRVSA-N 2 0 167.216 -0.288 10 0 ABAERP NC(=[NH2+])NC(=[NH2+])N[C@@H]1C=CCC1 575466169 352266821 /nfs/dbraw/zinc/26/68/21/352266821.db2.gz CFXFTTMUBBIZBD-RXMQYKEDSA-N 2 0 167.216 -0.288 10 0 ABAERP C[NH2+]C[C@]12C[NH2+]C[C@H]1C2 575467750 352272512 /nfs/dbraw/zinc/27/25/12/352272512.db2.gz RHFVZGCOWUCTMZ-RNFRBKRXSA-N 2 0 126.203 -0.185 10 0 ABAERP C[NH2+]C[C@@]12C[NH2+]C[C@@H]1C2 575467748 352272725 /nfs/dbraw/zinc/27/27/25/352272725.db2.gz RHFVZGCOWUCTMZ-BQBZGAKWSA-N 2 0 126.203 -0.185 10 0 ABAERP OC1(C2=[NH+]CCCN2)CC[NH2+]CC1 575468458 352274848 /nfs/dbraw/zinc/27/48/48/352274848.db2.gz LXILDRJKXDEHKS-UHFFFAOYSA-N 2 0 183.255 -0.507 10 0 ABAERP Cn1cc[nH+]c1NC1(C[NH3+])COC1 575470635 352284049 /nfs/dbraw/zinc/28/40/49/352284049.db2.gz ULIDSILDXXMYQR-UHFFFAOYSA-N 2 0 182.227 -0.440 10 0 ABAERP C1CC[NH+]=C(N2CC[NH2+]CC2)NC1 575472528 352291194 /nfs/dbraw/zinc/29/11/94/352291194.db2.gz UQFBDESSNXTFKD-UHFFFAOYSA-N 2 0 182.271 -0.369 10 0 ABAERP C[C@@H]1CC[C@H](NC2=[NH+]CCN2)C[NH2+]1 575479778 352301559 /nfs/dbraw/zinc/30/15/59/352301559.db2.gz FWXZAFUIHQQBKE-SFYZADRCSA-N 2 0 182.271 -0.324 10 0 ABAERP C[C@H]1CC[C@H](NC2=[NH+]CCN2)C[NH2+]1 575479780 352301752 /nfs/dbraw/zinc/30/17/52/352301752.db2.gz FWXZAFUIHQQBKE-YUMQZZPRSA-N 2 0 182.271 -0.324 10 0 ABAERP C[C@@H]1CC[C@@H](NC2=[NH+]CCN2)C[NH2+]1 575479767 352301801 /nfs/dbraw/zinc/30/18/01/352301801.db2.gz FWXZAFUIHQQBKE-HTQZYQBOSA-N 2 0 182.271 -0.324 10 0 ABAERP C[C@H]1CC[C@@H](NC2=[NH+]CCN2)C[NH2+]1 575479777 352301814 /nfs/dbraw/zinc/30/18/14/352301814.db2.gz FWXZAFUIHQQBKE-JGVFFNPUSA-N 2 0 182.271 -0.324 10 0 ABAERP [NH3+]C[C@@H]1CCC2(C[NH2+]C2)O1 575480348 352304746 /nfs/dbraw/zinc/30/47/46/352304746.db2.gz IWOGOLWGJWJICL-LURJTMIESA-N 2 0 142.202 -0.534 10 0 ABAERP [NH3+]C[C@H]1CCC2(C[NH2+]C2)O1 575480357 352304808 /nfs/dbraw/zinc/30/48/08/352304808.db2.gz IWOGOLWGJWJICL-ZCFIWIBFSA-N 2 0 142.202 -0.534 10 0 ABAERP C[N@@H+]1C[C@H](NC(N)=[NH2+])CC1(C)C 575480502 352305384 /nfs/dbraw/zinc/30/53/84/352305384.db2.gz YDXNDVPXKOFJIO-ZCFIWIBFSA-N 2 0 170.260 -0.048 10 0 ABAERP C[N@@H+]1C[C@@H](NC(N)=[NH2+])CC1(C)C 575480499 352305537 /nfs/dbraw/zinc/30/55/37/352305537.db2.gz YDXNDVPXKOFJIO-LURJTMIESA-N 2 0 170.260 -0.048 10 0 ABAERP NC(=[NH2+])NC(=[NH2+])N[C@]12CCC[C@H]1C2 575481010 352308275 /nfs/dbraw/zinc/30/82/75/352308275.db2.gz PDXPIBYSTOXTLG-XNCJUZBTSA-N 2 0 181.243 -0.064 10 0 ABAERP NC(=[NH2+])NC(=[NH2+])N[C@@]12CCC[C@@H]1C2 575481008 352308648 /nfs/dbraw/zinc/30/86/48/352308648.db2.gz PDXPIBYSTOXTLG-SVGQVSJJSA-N 2 0 181.243 -0.064 10 0 ABAERP NC(=[NH2+])NC(=[NH2+])NC1CC(F)(F)C1 575481523 352310999 /nfs/dbraw/zinc/31/09/99/352310999.db2.gz GTGSBHJXKPBZNM-UHFFFAOYSA-N 2 0 191.185 -0.208 10 0 ABAERP C[NH2+][C@]1(CN)COC[C@H]1C 575481853 352313466 /nfs/dbraw/zinc/31/34/66/352313466.db2.gz QCXOCDRSXJOKID-RNFRBKRXSA-N 2 0 144.218 -0.430 10 0 ABAERP CC(F)(F)CNC(=[NH2+])NC(N)=[NH2+] 575482391 352315921 /nfs/dbraw/zinc/31/59/21/352315921.db2.gz RPWYSZFQYNXNJW-UHFFFAOYSA-N 2 0 179.174 -0.351 10 0 ABAERP C[NH2+]C1CC(C[NH3+])C1 575482521 352316376 /nfs/dbraw/zinc/31/63/76/352316376.db2.gz IFQWBKSTQHWGHH-UHFFFAOYSA-N 2 0 114.192 -0.057 10 0 ABAERP NC(=[NH2+])NC(=[NH2+])NC[C@H]1CC12CC2 575482648 352317093 /nfs/dbraw/zinc/31/70/93/352317093.db2.gz MHTONTQHFVTQNH-RXMQYKEDSA-N 2 0 181.243 -0.206 10 0 ABAERP NC(=[NH2+])NC(=[NH2+])NC[C@@H]1CC12CC2 575482649 352317178 /nfs/dbraw/zinc/31/71/78/352317178.db2.gz MHTONTQHFVTQNH-YFKPBYRVSA-N 2 0 181.243 -0.206 10 0 ABAERP C[NH2+]C[C@H]1C[C@H]([NH3+])C1 575482960 352318556 /nfs/dbraw/zinc/31/85/56/352318556.db2.gz DXAIWJBLJKDQKB-IZLXSQMJSA-N 2 0 114.192 -0.057 10 0 ABAERP [NH3+]C1CC(CN2CC[NH2+]CC2)C1 575483619 352322349 /nfs/dbraw/zinc/32/23/49/352322349.db2.gz QEMPUBISQXWDOM-UHFFFAOYSA-N 2 0 169.272 -0.371 10 0 ABAERP CNC(C)(C)C1=[NH+]CCN1 575483541 352322416 /nfs/dbraw/zinc/32/24/16/352322416.db2.gz PMCBFRJGRQMIRI-UHFFFAOYSA-N 2 0 141.218 -0.014 10 0 ABAERP C[C@@H]1CC[C@@H]([NH3+])CN1C1=[NH+]CCN1 575484208 352325362 /nfs/dbraw/zinc/32/53/62/352325362.db2.gz XXRLNQQJXJDFJW-HTQZYQBOSA-N 2 0 182.271 -0.243 10 0 ABAERP C[C@@H]1CC[C@H]([NH3+])CN1C1=[NH+]CCN1 575484210 352325514 /nfs/dbraw/zinc/32/55/14/352325514.db2.gz XXRLNQQJXJDFJW-SFYZADRCSA-N 2 0 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/nfs/dbraw/zinc/48/14/29/352481429.db2.gz HAIPUNVKANVGAH-SECBINFHSA-N 2 0 184.287 -0.818 10 0 ABAERP CN1CCN(N2CC[C@H]2C[NH3+])CC1 575513975 352481496 /nfs/dbraw/zinc/48/14/96/352481496.db2.gz HAIPUNVKANVGAH-VIFPVBQESA-N 2 0 184.287 -0.818 10 0 ABAERP C[N@@H+]1CC[C@H](N2CC[C@@H]2C[NH3+])C1 575515214 352487207 /nfs/dbraw/zinc/48/72/07/352487207.db2.gz PKGWBPIJHKWLGD-BDAKNGLRSA-N 2 0 169.272 -0.277 10 0 ABAERP C[N@@H+]1CC[C@@H](N2CC[C@@H]2C[NH3+])C1 575515222 352487302 /nfs/dbraw/zinc/48/73/02/352487302.db2.gz PKGWBPIJHKWLGD-RKDXNWHRSA-N 2 0 169.272 -0.277 10 0 ABAERP C[N@@H+]1CC[C@@H](N2CC[C@H]2C[NH3+])C1 575515217 352487336 /nfs/dbraw/zinc/48/73/36/352487336.db2.gz PKGWBPIJHKWLGD-DTWKUNHWSA-N 2 0 169.272 -0.277 10 0 ABAERP C[N@@H+]1CC[C@H](N2CC[C@H]2C[NH3+])C1 575515219 352487698 /nfs/dbraw/zinc/48/76/98/352487698.db2.gz PKGWBPIJHKWLGD-IUCAKERBSA-N 2 0 169.272 -0.277 10 0 ABAERP C[C@]1(C2=[NH+]CCN2)CC[NH2+]C1 575517535 352497165 /nfs/dbraw/zinc/49/71/65/352497165.db2.gz 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C[N@@H+]1C[C@](O)(C[NH3+])CC1(C)C 575520710 352513370 /nfs/dbraw/zinc/51/33/70/352513370.db2.gz FPLHNAYZDDMANC-MRVPVSSYSA-N 2 0 158.245 -0.210 10 0 ABAERP C[N@@H+]1C[C@@](O)(C[NH3+])CC1(C)C 575520711 352513738 /nfs/dbraw/zinc/51/37/38/352513738.db2.gz FPLHNAYZDDMANC-QMMMGPOBSA-N 2 0 158.245 -0.210 10 0 ABAERP [NH3+]C1(CNC2=[NH+]CCN2)CCCC1 575521294 352516135 /nfs/dbraw/zinc/51/61/35/352516135.db2.gz ZICROYLLPRSRHF-UHFFFAOYSA-N 2 0 182.271 -0.193 10 0 ABAERP C[N@@H+]1C[C@@]2(C[NH+]=C(N)N2)CC1(C)C 575521818 352519453 /nfs/dbraw/zinc/51/94/53/352519453.db2.gz MFODHVIGLTXDDO-VIFPVBQESA-N 2 0 182.271 -0.033 10 0 ABAERP C[N@@H+]1CC[C@@H](C2=[NH+]CCN2)C1 575523112 352524605 /nfs/dbraw/zinc/52/46/05/352524605.db2.gz GWFLPSWREYBJQW-SSDOTTSWSA-N 2 0 153.229 -0.060 10 0 ABAERP CO[C@@]1(C)C[C@H]1NC(=[NH2+])NC(N)=[NH2+] 575523155 352524639 /nfs/dbraw/zinc/52/46/39/352524639.db2.gz MVRLUMCKRIOMHD-FBCQKBJTSA-N 2 0 185.231 -0.829 10 0 ABAERP CO[C@]1(C)C[C@H]1NC(=[NH2+])NC(N)=[NH2+] 575523154 352524662 /nfs/dbraw/zinc/52/46/62/352524662.db2.gz MVRLUMCKRIOMHD-CLZZGJSISA-N 2 0 185.231 -0.829 10 0 ABAERP CO[C@]1(C)C[C@@H]1NC(=[NH2+])NC(N)=[NH2+] 575523157 352524702 /nfs/dbraw/zinc/52/47/02/352524702.db2.gz MVRLUMCKRIOMHD-MHTLYPKNSA-N 2 0 185.231 -0.829 10 0 ABAERP CO[C@@]1(C)C[C@@H]1NC(=[NH2+])NC(N)=[NH2+] 575523156 352524764 /nfs/dbraw/zinc/52/47/64/352524764.db2.gz MVRLUMCKRIOMHD-FFWSUHOLSA-N 2 0 185.231 -0.829 10 0 ABAERP C[N@@H+]1CC[C@H](C2=[NH+]CCN2)C1 575523115 352524984 /nfs/dbraw/zinc/52/49/84/352524984.db2.gz GWFLPSWREYBJQW-ZETCQYMHSA-N 2 0 153.229 -0.060 10 0 ABAERP CN(CC1C[NH+](C)C1)C(N)=[NH2+] 575524185 352529092 /nfs/dbraw/zinc/52/90/92/352529092.db2.gz BHROBFILERRTDX-UHFFFAOYSA-N 2 0 156.233 -0.627 10 0 ABAERP C[C@@H]1CN(C)C[C@@H](C(=[NH2+])NN)O1 575524531 352530152 /nfs/dbraw/zinc/53/01/52/352530152.db2.gz CYECVDCDIDRKJX-RITPCOANSA-N 2 0 172.232 -0.854 10 0 ABAERP C[C@@H]1CN(C)C[C@H](C(=[NH2+])NN)O1 575524529 352530228 /nfs/dbraw/zinc/53/02/28/352530228.db2.gz CYECVDCDIDRKJX-PHDIDXHHSA-N 2 0 172.232 -0.854 10 0 ABAERP C[C@H]1CN(C)C[C@@H](C(=[NH2+])NN)O1 575524532 352530687 /nfs/dbraw/zinc/53/06/87/352530687.db2.gz CYECVDCDIDRKJX-WDSKDSINSA-N 2 0 172.232 -0.854 10 0 ABAERP C[C@H]1CN(C)C[C@H](C(=[NH2+])NN)O1 575524528 352530698 /nfs/dbraw/zinc/53/06/98/352530698.db2.gz CYECVDCDIDRKJX-NTSWFWBYSA-N 2 0 172.232 -0.854 10 0 ABAERP [NH3+][C@@H]1CC[C@@H]([NH2+][C@H]2CCNC2=O)C1 575525067 352532793 /nfs/dbraw/zinc/53/27/93/352532793.db2.gz ZBWLEWAUPFVODJ-PRJMDXOYSA-N 2 0 183.255 -0.656 10 0 ABAERP [NH3+][C@@H]1CC[C@@H]([NH2+][C@@H]2CCNC2=O)C1 575525063 352532846 /nfs/dbraw/zinc/53/28/46/352532846.db2.gz ZBWLEWAUPFVODJ-BWZBUEFSSA-N 2 0 183.255 -0.656 10 0 ABAERP [NH3+][C@@H]1CC[C@H]([NH2+][C@@H]2CCNC2=O)C1 575525065 352533032 /nfs/dbraw/zinc/53/30/32/352533032.db2.gz ZBWLEWAUPFVODJ-GJMOJQLCSA-N 2 0 183.255 -0.656 10 0 ABAERP [NH3+][C@@H]1CC[C@H]([NH2+][C@H]2CCNC2=O)C1 575525064 352533082 /nfs/dbraw/zinc/53/30/82/352533082.db2.gz ZBWLEWAUPFVODJ-CSMHCCOUSA-N 2 0 183.255 -0.656 10 0 ABAERP C[C@@H](C[NH3+])CNC1=[NH+]CCN1 575524934 352533089 /nfs/dbraw/zinc/53/30/89/352533089.db2.gz GXYSZHRHGLYKSO-LURJTMIESA-N 2 0 156.233 -0.870 10 0 ABAERP C[C@H]1C[NH+](CCO)C[C@H](C)C1[NH3+] 575525309 352534372 /nfs/dbraw/zinc/53/43/72/352534372.db2.gz IELGEXRREYGQST-YUMQZZPRSA-N 2 0 172.272 -0.106 10 0 ABAERP C[C@@H]1C[NH+](CCO)C[C@@H](C)C1[NH3+] 575525306 352534804 /nfs/dbraw/zinc/53/48/04/352534804.db2.gz IELGEXRREYGQST-HTQZYQBOSA-N 2 0 172.272 -0.106 10 0 ABAERP C[C@H]1C[N@H+](CCO)C[C@@H](C)[C@@H]1[NH3+] 575525304 352534916 /nfs/dbraw/zinc/53/49/16/352534916.db2.gz IELGEXRREYGQST-BRPSZJMVSA-N 2 0 172.272 -0.106 10 0 ABAERP O[C@@H]1C[NH2+]C[C@H]1N1C[C@H]2CC[C@H]2C1 575525543 352535205 /nfs/dbraw/zinc/53/52/05/352535205.db2.gz KUTJVMDVXYYJKY-UTINFBMNSA-N 2 0 182.267 -0.339 10 0 ABAERP O[C@@H]1C[NH2+]C[C@@H]1N1C[C@H]2CC[C@H]2C1 575525542 352535471 /nfs/dbraw/zinc/53/54/71/352535471.db2.gz KUTJVMDVXYYJKY-QCLAVDOMSA-N 2 0 182.267 -0.339 10 0 ABAERP C[C@H]1CN(C)C[C@@H](C(N)=[NH2+])O1 575526541 352540076 /nfs/dbraw/zinc/54/00/76/352540076.db2.gz VBAZMFUACPRRFX-WDSKDSINSA-N 2 0 157.217 -0.359 10 0 ABAERP C[C@@H]1CN(C)C[C@@H](C(N)=[NH2+])O1 575526540 352540228 /nfs/dbraw/zinc/54/02/28/352540228.db2.gz VBAZMFUACPRRFX-RITPCOANSA-N 2 0 157.217 -0.359 10 0 ABAERP C[C@@H]1CN(C)C[C@H](C(N)=[NH2+])O1 575526539 352540367 /nfs/dbraw/zinc/54/03/67/352540367.db2.gz VBAZMFUACPRRFX-PHDIDXHHSA-N 2 0 157.217 -0.359 10 0 ABAERP C[C@H]1CN(C)C[C@H](C(N)=[NH2+])O1 575526538 352540434 /nfs/dbraw/zinc/54/04/34/352540434.db2.gz VBAZMFUACPRRFX-NTSWFWBYSA-N 2 0 157.217 -0.359 10 0 ABAERP C[C@H]1CCN1C[C@@H]1CN(C)CC[NH2+]1 575527031 352541381 /nfs/dbraw/zinc/54/13/81/352541381.db2.gz BGMKWHNLUOMYMZ-UWVGGRQHSA-N 2 0 183.299 -0.016 10 0 ABAERP C[C@@H]1CCN1C[C@@H]1CN(C)CC[NH2+]1 575527033 352541471 /nfs/dbraw/zinc/54/14/71/352541471.db2.gz BGMKWHNLUOMYMZ-ZJUUUORDSA-N 2 0 183.299 -0.016 10 0 ABAERP NC(=[NH2+])NC(=[NH2+])NC1(C2CC2)CC1 575526790 352541649 /nfs/dbraw/zinc/54/16/49/352541649.db2.gz XYZJWXWPJPYFKT-UHFFFAOYSA-N 2 0 181.243 -0.064 10 0 ABAERP C[C@@H]1CCN1C[C@H]1CN(C)CC[NH2+]1 575527030 352541859 /nfs/dbraw/zinc/54/18/59/352541859.db2.gz BGMKWHNLUOMYMZ-NXEZZACHSA-N 2 0 183.299 -0.016 10 0 ABAERP C[C@H]1CCN1C[C@H]1CN(C)CC[NH2+]1 575527032 352541907 /nfs/dbraw/zinc/54/19/07/352541907.db2.gz BGMKWHNLUOMYMZ-VHSXEESVSA-N 2 0 183.299 -0.016 10 0 ABAERP C[N@@H+]1C[C@@](N)(C[NH3+])CC1(C)C 575527282 352542727 /nfs/dbraw/zinc/54/27/27/352542727.db2.gz GSMCSSDCVDVGEM-QMMMGPOBSA-N 2 0 157.261 -0.243 10 0 ABAERP C[N@@H+]1C[C@](N)(C[NH3+])CC1(C)C 575527281 352543020 /nfs/dbraw/zinc/54/30/20/352543020.db2.gz GSMCSSDCVDVGEM-MRVPVSSYSA-N 2 0 157.261 -0.243 10 0 ABAERP C[N@@H+]1C[C@H](NC(=O)C[NH3+])CC1(C)C 575529120 352550568 /nfs/dbraw/zinc/55/05/68/352550568.db2.gz ZAJIJEQYRYVMGX-SSDOTTSWSA-N 2 0 185.271 -0.456 10 0 ABAERP C[N@@H+]1C[C@@H](NC(=O)C[NH3+])CC1(C)C 575529123 352550677 /nfs/dbraw/zinc/55/06/77/352550677.db2.gz ZAJIJEQYRYVMGX-ZETCQYMHSA-N 2 0 185.271 -0.456 10 0 ABAERP NC(=[NH2+])NC(=[NH2+])NC1(C(F)F)CC1 575529854 352553467 /nfs/dbraw/zinc/55/34/67/352553467.db2.gz FJPILAJFTBDMKT-UHFFFAOYSA-N 2 0 191.185 -0.208 10 0 ABAERP Cc1cncn1[C@@H]1C[NH2+]C[C@@H]1O 575536117 352581901 /nfs/dbraw/zinc/58/19/01/352581901.db2.gz SXCRKJNINNSFPR-SFYZADRCSA-N 2 0 167.212 -0.303 10 0 ABAERP Cc1cncn1[C@H]1C[NH2+]C[C@H]1O 575536116 352581907 /nfs/dbraw/zinc/58/19/07/352581907.db2.gz SXCRKJNINNSFPR-JGVFFNPUSA-N 2 0 167.212 -0.303 10 0 ABAERP Cc1cncn1[C@H]1C[NH2+]C[C@@H]1O 575536118 352582029 /nfs/dbraw/zinc/58/20/29/352582029.db2.gz SXCRKJNINNSFPR-YUMQZZPRSA-N 2 0 167.212 -0.303 10 0 ABAERP CCc1cncn1[C@H]1C[NH2+]C[C@H]1O 575536073 352582302 /nfs/dbraw/zinc/58/23/02/352582302.db2.gz NRGZVIFMMNFPRL-DTWKUNHWSA-N 2 0 181.239 -0.049 10 0 ABAERP CCc1cncn1[C@H]1C[NH2+]C[C@@H]1O 575536074 352582098 /nfs/dbraw/zinc/58/20/98/352582098.db2.gz NRGZVIFMMNFPRL-IUCAKERBSA-N 2 0 181.239 -0.049 10 0 ABAERP CCc1cncn1[C@@H]1C[NH2+]C[C@H]1O 575536075 352582164 /nfs/dbraw/zinc/58/21/64/352582164.db2.gz NRGZVIFMMNFPRL-RKDXNWHRSA-N 2 0 181.239 -0.049 10 0 ABAERP Cc1cncn1[C@@H]1C[NH2+]C[C@H]1O 575536115 352582357 /nfs/dbraw/zinc/58/23/57/352582357.db2.gz SXCRKJNINNSFPR-HTQZYQBOSA-N 2 0 167.212 -0.303 10 0 ABAERP CCc1cncn1[C@@H]1C[NH2+]C[C@@H]1O 575536072 352582364 /nfs/dbraw/zinc/58/23/64/352582364.db2.gz NRGZVIFMMNFPRL-BDAKNGLRSA-N 2 0 181.239 -0.049 10 0 ABAERP C[NH2+]C[C@@H]1C[NH2+]CCOC1 575536353 352583768 /nfs/dbraw/zinc/58/37/68/352583768.db2.gz BUQYVJWLTVTAOC-SSDOTTSWSA-N 2 0 144.218 -0.558 10 0 ABAERP C[C@@H]1[C@H]([NH3+])CCN1[C@@H]1CC[C@@H]1O 575536287 352583472 /nfs/dbraw/zinc/58/34/72/352583472.db2.gz AEJLPTZRTQRKCN-BGZDPUMWSA-N 2 0 170.256 -0.069 10 0 ABAERP C[C@@H]1[C@H]([NH3+])CCN1[C@H]1CC[C@@H]1O 575536290 352583584 /nfs/dbraw/zinc/58/35/84/352583584.db2.gz AEJLPTZRTQRKCN-HXFLIBJXSA-N 2 0 170.256 -0.069 10 0 ABAERP C[C@@H]1[C@H]([NH3+])CCN1[C@H]1CC[C@H]1O 575536292 352583640 /nfs/dbraw/zinc/58/36/40/352583640.db2.gz AEJLPTZRTQRKCN-LURQLKTLSA-N 2 0 170.256 -0.069 10 0 ABAERP C[C@@H]1[C@H]([NH3+])CCN1[C@@H]1CC[C@H]1O 575536288 352583809 /nfs/dbraw/zinc/58/38/09/352583809.db2.gz AEJLPTZRTQRKCN-FNCVBFRFSA-N 2 0 170.256 -0.069 10 0 ABAERP C[NH2+]C[C@H]1C[NH2+]CCOC1 575536355 352583844 /nfs/dbraw/zinc/58/38/44/352583844.db2.gz BUQYVJWLTVTAOC-ZETCQYMHSA-N 2 0 144.218 -0.558 10 0 ABAERP C1C[NH+](C[C@H]2C[NH2+]CCOC2)C1 575536498 352584433 /nfs/dbraw/zinc/58/44/33/352584433.db2.gz IVVBSSDDZVTSHN-SECBINFHSA-N 2 0 170.256 -0.072 10 0 ABAERP C[N@H+](C1CC([NH3+])C1)[C@@H]1CC[C@H]1O 575536410 352584474 /nfs/dbraw/zinc/58/44/74/352584474.db2.gz BSNXXNCRKGFKAZ-GEPGNKONSA-N 2 0 170.256 -0.069 10 0 ABAERP C[N@H+](C1CC([NH3+])C1)[C@@H]1CC[C@@H]1O 575536413 352584541 /nfs/dbraw/zinc/58/45/41/352584541.db2.gz BSNXXNCRKGFKAZ-YNTFGVKOSA-N 2 0 170.256 -0.069 10 0 ABAERP C[N@H+](C1CC([NH3+])C1)[C@H]1CC[C@H]1O 575536409 352584620 /nfs/dbraw/zinc/58/46/20/352584620.db2.gz BSNXXNCRKGFKAZ-ABIFROTESA-N 2 0 170.256 -0.069 10 0 ABAERP C[N@H+](C1CC([NH3+])C1)[C@H]1CC[C@@H]1O 575536412 352584648 /nfs/dbraw/zinc/58/46/48/352584648.db2.gz BSNXXNCRKGFKAZ-PEBLOWIWSA-N 2 0 170.256 -0.069 10 0 ABAERP C1C[NH+](C[C@@H]2C[NH2+]CCOC2)C1 575536499 352585310 /nfs/dbraw/zinc/58/53/10/352585310.db2.gz IVVBSSDDZVTSHN-VIFPVBQESA-N 2 0 170.256 -0.072 10 0 ABAERP [NH3+]C[C@@H](O)C[N@@H+]1CC[C@H]2C[C@H]21 575536979 352587428 /nfs/dbraw/zinc/58/74/28/352587428.db2.gz BPPDWRAYNKHCSF-XLPZGREQSA-N 2 0 156.229 -0.600 10 0 ABAERP CC[NH2+]C[C@@H]1C[NH2+]CCOC1 575536966 352587678 /nfs/dbraw/zinc/58/76/78/352587678.db2.gz ZZEPLGPWWXXQAM-MRVPVSSYSA-N 2 0 158.245 -0.168 10 0 ABAERP [NH3+]C[C@@H](O)C[N@@H+]1CC[C@@H]2C[C@@H]21 575536977 352587681 /nfs/dbraw/zinc/58/76/81/352587681.db2.gz BPPDWRAYNKHCSF-PRJMDXOYSA-N 2 0 156.229 -0.600 10 0 ABAERP [NH3+]C[C@H](O)C[N@@H+]1CC[C@@H]2C[C@@H]21 575536974 352587713 /nfs/dbraw/zinc/58/77/13/352587713.db2.gz BPPDWRAYNKHCSF-CSMHCCOUSA-N 2 0 156.229 -0.600 10 0 ABAERP C[N@@H+]1C[C@@H]2CN(CC[NH3+])C[C@@H]2C1 575537262 352588822 /nfs/dbraw/zinc/58/88/22/352588822.db2.gz DJWOXMKHQTXASQ-DTORHVGOSA-N 2 0 169.272 -0.562 10 0 ABAERP C[NH+]1C[C@H]2CN(CC[NH3+])C[C@@H]2C1 575537263 352588851 /nfs/dbraw/zinc/58/88/51/352588851.db2.gz DJWOXMKHQTXASQ-IUCAKERBSA-N 2 0 169.272 -0.562 10 0 ABAERP [NH3+]CC1(NC2=[NH+]CCN2)CCC1 575537439 352590009 /nfs/dbraw/zinc/59/00/09/352590009.db2.gz FDZNTNKPZMGUTM-UHFFFAOYSA-N 2 0 168.244 -0.583 10 0 ABAERP [NH3+]C[C@@H]1CC[N@@H+]([C@H]2CC[C@@H]2O)C1 575537567 352590785 /nfs/dbraw/zinc/59/07/85/352590785.db2.gz JIMDJBVLERYEBM-CIUDSAMLSA-N 2 0 170.256 -0.210 10 0 ABAERP O[C@@H]1CC[C@H]1[N@@H+]1CC[C@@H]2C[NH2+]C[C@@H]21 575537597 352590802 /nfs/dbraw/zinc/59/08/02/352590802.db2.gz JWCRCEMUMMDPMB-DOLQZWNJSA-N 2 0 182.267 -0.197 10 0 ABAERP O[C@H]1CC[C@@H]1[N@@H+]1CC[C@@H]2C[NH2+]C[C@@H]21 575537599 352590816 /nfs/dbraw/zinc/59/08/16/352590816.db2.gz JWCRCEMUMMDPMB-KATARQTJSA-N 2 0 182.267 -0.197 10 0 ABAERP [NH3+]C[C@@H]1CC[N@@H+]([C@@H]2CC[C@H]2O)C1 575537568 352590821 /nfs/dbraw/zinc/59/08/21/352590821.db2.gz JIMDJBVLERYEBM-DJLDLDEBSA-N 2 0 170.256 -0.210 10 0 ABAERP O[C@@H]1CC[C@@H]1[N@@H+]1CC[C@@H]2C[NH2+]C[C@@H]21 575537600 352590853 /nfs/dbraw/zinc/59/08/53/352590853.db2.gz JWCRCEMUMMDPMB-XFWSIPNHSA-N 2 0 182.267 -0.197 10 0 ABAERP O[C@H]1CC[C@H]1[N@@H+]1CC[C@@H]2C[NH2+]C[C@@H]21 575537598 352590863 /nfs/dbraw/zinc/59/08/63/352590863.db2.gz JWCRCEMUMMDPMB-IMSYWVGJSA-N 2 0 182.267 -0.197 10 0 ABAERP [NH3+]C[C@@H]1CC[N@@H+]([C@H]2CC[C@H]2O)C1 575537569 352590967 /nfs/dbraw/zinc/59/09/67/352590967.db2.gz JIMDJBVLERYEBM-XHNCKOQMSA-N 2 0 170.256 -0.210 10 0 ABAERP [NH3+]C[C@@H]1CC[N@@H+]([C@@H]2CC[C@@H]2O)C1 575537571 352591201 /nfs/dbraw/zinc/59/12/01/352591201.db2.gz JIMDJBVLERYEBM-YIZRAAEISA-N 2 0 170.256 -0.210 10 0 ABAERP [NH3+]C1CC[NH+]([C@@H]2CC[C@@H]2O)CC1 575538392 352594029 /nfs/dbraw/zinc/59/40/29/352594029.db2.gz RDFGRURRENYJBW-BDAKNGLRSA-N 2 0 170.256 -0.067 10 0 ABAERP [NH3+]C1CC[NH+]([C@@H]2CC[C@H]2O)CC1 575538395 352594305 /nfs/dbraw/zinc/59/43/05/352594305.db2.gz RDFGRURRENYJBW-RKDXNWHRSA-N 2 0 170.256 -0.067 10 0 ABAERP [NH3+]C1CC[NH+]([C@H]2CC[C@H]2O)CC1 575538393 352594354 /nfs/dbraw/zinc/59/43/54/352594354.db2.gz RDFGRURRENYJBW-DTWKUNHWSA-N 2 0 170.256 -0.067 10 0 ABAERP [NH3+]C1CC[NH+]([C@H]2CC[C@@H]2O)CC1 575538394 352594432 /nfs/dbraw/zinc/59/44/32/352594432.db2.gz RDFGRURRENYJBW-IUCAKERBSA-N 2 0 170.256 -0.067 10 0 ABAERP C[C@@H]1CN(C2C[NH2+]C2)CC[N@H+](C)C1 575538474 352594964 /nfs/dbraw/zinc/59/49/64/352594964.db2.gz MVOFYCPXKKUIEL-VIFPVBQESA-N 2 0 183.299 -0.158 10 0 ABAERP C[C@H]1CN(C2C[NH2+]C2)CC[N@H+](C)C1 575538472 352594998 /nfs/dbraw/zinc/59/49/98/352594998.db2.gz MVOFYCPXKKUIEL-SECBINFHSA-N 2 0 183.299 -0.158 10 0 ABAERP C[C@@H](C[NH3+])N1C[C@H]2C[N@H+](C)C[C@H]2C1 575538707 352595938 /nfs/dbraw/zinc/59/59/38/352595938.db2.gz PBWPCTNOJYZSMJ-LPEHRKFASA-N 2 0 183.299 -0.173 10 0 ABAERP C[C@H](C[NH3+])N1C[C@@H]2C[NH+](C)C[C@H]2C1 575538710 352595953 /nfs/dbraw/zinc/59/59/53/352595953.db2.gz PBWPCTNOJYZSMJ-UTLUCORTSA-N 2 0 183.299 -0.173 10 0 ABAERP C[C@]12C[NH2+]C[C@]1(C)C[NH+](CCO)C2 575538750 352595981 /nfs/dbraw/zinc/59/59/81/352595981.db2.gz PKNXJIIRACVQHE-NXEZZACHSA-N 2 0 184.283 -0.090 10 0 ABAERP C[C@H](C[NH3+])N1C[C@H]2C[N@H+](C)C[C@H]2C1 575538705 352596045 /nfs/dbraw/zinc/59/60/45/352596045.db2.gz PBWPCTNOJYZSMJ-BBBLOLIVSA-N 2 0 183.299 -0.173 10 0 ABAERP C[C@@]12C[NH2+]C[C@]1(C)C[N@@H+](CCO)C2 575538747 352596103 /nfs/dbraw/zinc/59/61/03/352596103.db2.gz PKNXJIIRACVQHE-AOOOYVTPSA-N 2 0 184.283 -0.090 10 0 ABAERP C[C@H](C[NH3+])N1C[C@H]2C[NH+](C)C[C@@H]2C1 575538708 352596204 /nfs/dbraw/zinc/59/62/04/352596204.db2.gz PBWPCTNOJYZSMJ-OPRDCNLKSA-N 2 0 183.299 -0.173 10 0 ABAERP C[C@@]12C[NH2+]C[C@@]1(C)C[NH+](CCO)C2 575538751 352596231 /nfs/dbraw/zinc/59/62/31/352596231.db2.gz PKNXJIIRACVQHE-UWVGGRQHSA-N 2 0 184.283 -0.090 10 0 ABAERP O[C@@H]1CC[C@@H]1[NH+]1C[C@H]2C[NH2+]C[C@@H]2C1 575539167 352598230 /nfs/dbraw/zinc/59/82/30/352598230.db2.gz WQVCNBHMBPQGMK-DOLQZWNJSA-N 2 0 182.267 -0.339 10 0 ABAERP O[C@H]1CC[C@H]1[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 575539174 352598284 /nfs/dbraw/zinc/59/82/84/352598284.db2.gz WQVCNBHMBPQGMK-RGOKHQFPSA-N 2 0 182.267 -0.339 10 0 ABAERP O[C@@H]1CC[C@@H]1[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 575539173 352598373 /nfs/dbraw/zinc/59/83/73/352598373.db2.gz WQVCNBHMBPQGMK-QCLAVDOMSA-N 2 0 182.267 -0.339 10 0 ABAERP O[C@@H]1CC[C@H]1[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 575539175 352598414 /nfs/dbraw/zinc/59/84/14/352598414.db2.gz WQVCNBHMBPQGMK-UTINFBMNSA-N 2 0 182.267 -0.339 10 0 ABAERP O[C@H]1CC[C@@H]1[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 575539169 352598461 /nfs/dbraw/zinc/59/84/61/352598461.db2.gz WQVCNBHMBPQGMK-JXUBOQSCSA-N 2 0 182.267 -0.339 10 0 ABAERP O[C@@H]1CC[C@@H]1[NH+]1C[C@@H]2C[NH2+]C[C@H]2C1 575539166 352598637 /nfs/dbraw/zinc/59/86/37/352598637.db2.gz WQVCNBHMBPQGMK-AATLWQCWSA-N 2 0 182.267 -0.339 10 0 ABAERP O[C@@H]1C[NH2+]C[C@H]1Nc1cc[nH+]cc1 575540927 352605599 /nfs/dbraw/zinc/60/55/99/352605599.db2.gz HKIAVSYGKXNCEB-RKDXNWHRSA-N 2 0 179.223 -0.752 10 0 ABAERP O[C@H]1C[NH2+]C[C@H]1Nc1cc[nH+]cc1 575540923 352605635 /nfs/dbraw/zinc/60/56/35/352605635.db2.gz HKIAVSYGKXNCEB-BDAKNGLRSA-N 2 0 179.223 -0.752 10 0 ABAERP Cn1cc[nH+]c1N[C@H]1C[NH2+]C[C@H]1O 575540953 352605708 /nfs/dbraw/zinc/60/57/08/352605708.db2.gz HRBBBYREQWSPTH-NKWVEPMBSA-N 2 0 182.227 -0.835 10 0 ABAERP Cn1cc[nH+]c1N[C@H]1C[NH2+]C[C@@H]1O 575540945 352605723 /nfs/dbraw/zinc/60/57/23/352605723.db2.gz HRBBBYREQWSPTH-BQBZGAKWSA-N 2 0 182.227 -0.835 10 0 ABAERP Cn1cc[nH+]c1N[C@@H]1C[NH2+]C[C@H]1O 575540955 352605743 /nfs/dbraw/zinc/60/57/43/352605743.db2.gz HRBBBYREQWSPTH-RNFRBKRXSA-N 2 0 182.227 -0.835 10 0 ABAERP Cn1cc[nH+]c1N[C@@H]1C[NH2+]C[C@@H]1O 575540956 352605843 /nfs/dbraw/zinc/60/58/43/352605843.db2.gz HRBBBYREQWSPTH-RQJHMYQMSA-N 2 0 182.227 -0.835 10 0 ABAERP O[C@H]1C[NH2+]C[C@@H]1Nc1cc[nH+]cc1 575540925 352605928 /nfs/dbraw/zinc/60/59/28/352605928.db2.gz HKIAVSYGKXNCEB-IUCAKERBSA-N 2 0 179.223 -0.752 10 0 ABAERP C1[NH2+]CC1C[NH2+]C1CSC1 575542702 352611655 /nfs/dbraw/zinc/61/16/55/352611655.db2.gz YWHJGWGZWKJBIY-UHFFFAOYSA-N 2 0 158.270 -0.089 10 0 ABAERP C[C@H]1C[N@H+](C[C@H](O)C[NH3+])[C@@H]1C 575542974 352612610 /nfs/dbraw/zinc/61/26/10/352612610.db2.gz MJAHGLAHZRGFIP-XLPZGREQSA-N 2 0 158.245 -0.354 10 0 ABAERP C[C@@H]1C[N@H+](C[C@H](O)C[NH3+])[C@@H]1C 575542968 352612753 /nfs/dbraw/zinc/61/27/53/352612753.db2.gz MJAHGLAHZRGFIP-BWZBUEFSSA-N 2 0 158.245 -0.354 10 0 ABAERP C[C@@H]1C[N@H+](C[C@@H](O)C[NH3+])[C@@H]1C 575542972 352612765 /nfs/dbraw/zinc/61/27/65/352612765.db2.gz MJAHGLAHZRGFIP-PRJMDXOYSA-N 2 0 158.245 -0.354 10 0 ABAERP C[C@H]1C[N@H+](C[C@@H](O)C[NH3+])[C@H]1C 575542970 352612863 /nfs/dbraw/zinc/61/28/63/352612863.db2.gz MJAHGLAHZRGFIP-FXQIFTODSA-N 2 0 158.245 -0.354 10 0 ABAERP C[C@H]1[C@H](C)C[N@@H+]1C[C@H](O)C[NH3+] 575542971 352612903 /nfs/dbraw/zinc/61/29/03/352612903.db2.gz MJAHGLAHZRGFIP-GJMOJQLCSA-N 2 0 158.245 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662242535 409703308 /nfs/dbraw/zinc/70/33/08/409703308.db2.gz BLAVZJSXVIJFRQ-NXEZZACHSA-N 2 0 199.298 -0.732 10 0 ABAERP C[NH2+][C@H]1CCN(C[C@@H]2C[NH2+]CCO2)C1 662240287 409703591 /nfs/dbraw/zinc/70/35/91/409703591.db2.gz JPIOJLMUDYGULZ-UWVGGRQHSA-N 2 0 199.298 -0.732 10 0 ABAERP C[NH2+][C@@H]1CCN(C[C@@H]2C[NH2+]CCO2)C1 662240293 409703602 /nfs/dbraw/zinc/70/36/02/409703602.db2.gz JPIOJLMUDYGULZ-ZJUUUORDSA-N 2 0 199.298 -0.732 10 0 ABAERP [NH3+][C@H]1CCN(C[C@H]2C[NH2+]CCO2)C1 662242432 409703662 /nfs/dbraw/zinc/70/36/62/409703662.db2.gz FGDVOVNCEGLKGW-DTWKUNHWSA-N 2 0 185.271 -0.992 10 0 ABAERP C[C@@H]1CN(C[C@@H]2C[NH2+]CCO2)CC[NH2+]1 662242538 409703674 /nfs/dbraw/zinc/70/36/74/409703674.db2.gz BLAVZJSXVIJFRQ-ZJUUUORDSA-N 2 0 199.298 -0.732 10 0 ABAERP [NH3+][C@@H]1CCN(C[C@@H]2C[NH2+]CCO2)C1 662239679 409703721 /nfs/dbraw/zinc/70/37/21/409703721.db2.gz FGDVOVNCEGLKGW-BDAKNGLRSA-N 2 0 185.271 -0.992 10 0 ABAERP CN(C[C@H]1C[NH2+]CCO1)[C@@H]1CC[NH2+]C1 662247147 409705220 /nfs/dbraw/zinc/70/52/20/409705220.db2.gz TYMZLIHXSQQVQP-NXEZZACHSA-N 2 0 199.298 -0.732 10 0 ABAERP CN(C[C@@H]1C[NH2+]CCO1)C1CC([NH3+])C1 662274513 409705828 /nfs/dbraw/zinc/70/58/28/409705828.db2.gz UVLJSZRGKFPOCS-RTBKNWGFSA-N 2 0 199.298 -0.604 10 0 ABAERP CN(CCC[NH3+])C[C@H]1C[NH2+]CCO1 662247355 409705960 /nfs/dbraw/zinc/70/59/60/409705960.db2.gz XKYMRNFFPRGSEH-SECBINFHSA-N 2 0 187.287 -0.745 10 0 ABAERP CN(C[C@@H]1C[NH2+]CCO1)[C@H]1CC[NH2+]C1 662247148 409706884 /nfs/dbraw/zinc/70/68/84/409706884.db2.gz TYMZLIHXSQQVQP-UWVGGRQHSA-N 2 0 199.298 -0.732 10 0 ABAERP CN(C[C@H]1C[NH2+]CCO1)C1CC([NH3+])C1 662274515 409706906 /nfs/dbraw/zinc/70/69/06/409706906.db2.gz UVLJSZRGKFPOCS-UDNWOFFPSA-N 2 0 199.298 -0.604 10 0 ABAERP CN(C[C@@H]1C[NH2+]CCO1)[C@@H]1CC[NH2+]C1 662247150 409707113 /nfs/dbraw/zinc/70/71/13/409707113.db2.gz TYMZLIHXSQQVQP-ZJUUUORDSA-N 2 0 199.298 -0.732 10 0 ABAERP CN(CCC[NH3+])C[C@@H]1C[NH2+]CCO1 662247369 409707456 /nfs/dbraw/zinc/70/74/56/409707456.db2.gz XKYMRNFFPRGSEH-VIFPVBQESA-N 2 0 187.287 -0.745 10 0 ABAERP CN(C[C@H]1C[NH2+]CCO1)[C@H]1CC[NH2+]C1 662247149 409708292 /nfs/dbraw/zinc/70/82/92/409708292.db2.gz TYMZLIHXSQQVQP-VHSXEESVSA-N 2 0 199.298 -0.732 10 0 ABAERP C[C@@H]([NH3+])CN1CC2CC1(C[NH3+])C2 662304130 409709518 /nfs/dbraw/zinc/70/95/18/409709518.db2.gz IZVSTQCNHDNCDC-AFPNSQJFSA-N 2 0 169.272 -0.243 10 0 ABAERP C[C@H]1[C@@H]([NH3+])CCN1C[C@H]1C[NH2+]CCO1 662276895 409709697 /nfs/dbraw/zinc/70/96/97/409709697.db2.gz MWARFZGPBFJCRE-AEJSXWLSSA-N 2 0 199.298 -0.604 10 0 ABAERP C[C@@H]1CN(C[C@@H]2C[NH2+]CCO2)C[C@H]1[NH3+] 662275930 409709849 /nfs/dbraw/zinc/70/98/49/409709849.db2.gz FSWXQBUWOUPWBS-KXUCPTDWSA-N 2 0 199.298 -0.746 10 0 ABAERP CN(CC[NH3+])C[C@@H]1CCC2(C[NH2+]C2)O1 662279972 409710100 /nfs/dbraw/zinc/71/01/00/409710100.db2.gz BQXQLCKYYDQTMT-VIFPVBQESA-N 2 0 199.298 -0.602 10 0 ABAERP CN(CC[NH3+])C[C@H]1CCC2(C[NH2+]C2)O1 662279971 409710706 /nfs/dbraw/zinc/71/07/06/409710706.db2.gz BQXQLCKYYDQTMT-SECBINFHSA-N 2 0 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0 173.260 -0.551 10 0 ABAERP CCC[C@H]([NH3+])C(=O)NC[C@H](C)[NH3+] 308415688 409718937 /nfs/dbraw/zinc/71/89/37/409718937.db2.gz QTFKJFHETKMCQZ-BQBZGAKWSA-N 2 0 173.260 -0.423 10 0 ABAERP CC[C@H]([NH3+])C(=O)NCC[C@@H](C)[NH3+] 308403762 409719125 /nfs/dbraw/zinc/71/91/25/409719125.db2.gz KFLLNFQQQBWODL-RQJHMYQMSA-N 2 0 173.260 -0.423 10 0 ABAERP CC[C@H]([NH3+])C(=O)NC[C@H](C)[NH2+]C 308405358 409719574 /nfs/dbraw/zinc/71/95/74/409719574.db2.gz LJRIKLCUZZLBRQ-BQBZGAKWSA-N 2 0 173.260 -0.552 10 0 ABAERP CCC[C@H]([NH3+])C(=O)NC[C@@H](C)[NH3+] 308415909 409719646 /nfs/dbraw/zinc/71/96/46/409719646.db2.gz QTFKJFHETKMCQZ-RQJHMYQMSA-N 2 0 173.260 -0.423 10 0 ABAERP CCC[C@@H]([NH3+])C(=O)NCC[NH2+]C 308416111 409719914 /nfs/dbraw/zinc/71/99/14/409719914.db2.gz QWMGXNQZVUOYPL-SSDOTTSWSA-N 2 0 173.260 -0.551 10 0 ABAERP CC[C@H]([NH3+])C(=O)NC[C@@H](C)[NH2+]C 308405361 409720171 /nfs/dbraw/zinc/72/01/71/409720171.db2.gz LJRIKLCUZZLBRQ-RQJHMYQMSA-N 2 0 173.260 -0.552 10 0 ABAERP 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409725839 /nfs/dbraw/zinc/72/58/39/409725839.db2.gz AACDZQAJDZSYTG-SFYZADRCSA-N 2 0 185.271 -0.551 10 0 ABAERP C[NH2+]CC(=O)N[C@@H]1CCC[C@H]1C[NH3+] 308495707 409725923 /nfs/dbraw/zinc/72/59/23/409725923.db2.gz AACDZQAJDZSYTG-JGVFFNPUSA-N 2 0 185.271 -0.551 10 0 ABAERP C[NH2+]CC(=O)NCC[C@H]1CCC[NH2+]1 308505726 409726353 /nfs/dbraw/zinc/72/63/53/409726353.db2.gz DYIGQBVJYTWDAH-MRVPVSSYSA-N 2 0 185.271 -0.536 10 0 ABAERP CC(C)([NH3+])CNC(=O)CCCC[NH3+] 308504149 409726367 /nfs/dbraw/zinc/72/63/67/409726367.db2.gz HYGRZJRRIHAGGW-UHFFFAOYSA-N 2 0 187.287 -0.031 10 0 ABAERP CC(C)[C@H]([NH3+])CC(=O)NC[C@H](C)[NH3+] 308500514 409726375 /nfs/dbraw/zinc/72/63/75/409726375.db2.gz GGJVQOIGDXAPQF-JGVFFNPUSA-N 2 0 187.287 -0.177 10 0 ABAERP CC(C)[C@H]([NH3+])CC(=O)NC[C@@H](C)[NH3+] 308500513 409727157 /nfs/dbraw/zinc/72/71/57/409727157.db2.gz GGJVQOIGDXAPQF-HTQZYQBOSA-N 2 0 187.287 -0.177 10 0 ABAERP CC(C)[C@@H]([NH3+])CC(=O)NC[C@@H](C)[NH3+] 308500515 409727010 /nfs/dbraw/zinc/72/70/10/409727010.db2.gz GGJVQOIGDXAPQF-SFYZADRCSA-N 2 0 187.287 -0.177 10 0 ABAERP C[NH2+]CC(=O)N[C@H]1CCC[C@H]1C[NH3+] 308495709 409727134 /nfs/dbraw/zinc/72/71/34/409727134.db2.gz AACDZQAJDZSYTG-YUMQZZPRSA-N 2 0 185.271 -0.551 10 0 ABAERP C[NH2+]CC(=O)N[C@@H]1CCC[C@@H]1C[NH3+] 308495706 409727326 /nfs/dbraw/zinc/72/73/26/409727326.db2.gz AACDZQAJDZSYTG-HTQZYQBOSA-N 2 0 185.271 -0.551 10 0 ABAERP CC(C)[C@@H]([NH3+])CC(=O)NC[C@H](C)[NH3+] 308500516 409727329 /nfs/dbraw/zinc/72/73/29/409727329.db2.gz GGJVQOIGDXAPQF-YUMQZZPRSA-N 2 0 187.287 -0.177 10 0 ABAERP CC(C)[C@H]([NH3+])C(=O)NCC[C@@H](C)[NH3+] 308508353 409729871 /nfs/dbraw/zinc/72/98/71/409729871.db2.gz JPVVSOKMIZDUMJ-SFYZADRCSA-N 2 0 187.287 -0.177 10 0 ABAERP CC(C)[C@@H]([NH3+])C(=O)NCC[C@@H](C)[NH3+] 308508347 409729933 /nfs/dbraw/zinc/72/99/33/409729933.db2.gz JPVVSOKMIZDUMJ-HTQZYQBOSA-N 2 0 187.287 -0.177 10 0 ABAERP CC1(C)CC[NH2+][C@H]1C(=O)NCCC[NH3+] 662392714 409730500 /nfs/dbraw/zinc/73/05/00/409730500.db2.gz GGATVWCXWFXYAZ-QMMMGPOBSA-N 2 0 199.298 -0.161 10 0 ABAERP CC1(C[NH2+]C[C@H]2C[NH2+]C[C@@H]2O)CC1 308513936 409730522 /nfs/dbraw/zinc/73/05/22/409730522.db2.gz LZIVTJUBKYQZEU-BDAKNGLRSA-N 2 0 184.283 -0.044 10 0 ABAERP [NH3+]C1(CC(=O)N[C@H]2CCC[NH2+]C2)CC1 662394921 409730717 /nfs/dbraw/zinc/73/07/17/409730717.db2.gz GGKYLPWVCIWYHE-QMMMGPOBSA-N 2 0 197.282 -0.264 10 0 ABAERP CC1(C[NH2+]C[C@@H]2C[NH2+]C[C@H]2O)CC1 308513938 409730578 /nfs/dbraw/zinc/73/05/78/409730578.db2.gz LZIVTJUBKYQZEU-DTWKUNHWSA-N 2 0 184.283 -0.044 10 0 ABAERP C[C@@H]1C[NH2+]CCN1C(=O)CC1([NH3+])CC1 662405285 409730645 /nfs/dbraw/zinc/73/06/45/409730645.db2.gz XJAJKCVITDXAQW-MRVPVSSYSA-N 2 0 197.282 -0.312 10 0 ABAERP C[NH2+]CCCNC(=O)CC1([NH3+])CC1 662398957 409730797 /nfs/dbraw/zinc/73/07/97/409730797.db2.gz WFICJUKADPFTKM-UHFFFAOYSA-N 2 0 185.271 -0.407 10 0 ABAERP CC1(C[NH2+]C[C@@H]2C[NH2+]C[C@@H]2O)CC1 308513940 409730903 /nfs/dbraw/zinc/73/09/03/409730903.db2.gz LZIVTJUBKYQZEU-IUCAKERBSA-N 2 0 184.283 -0.044 10 0 ABAERP [NH3+]CCNC(=O)C1([NH3+])CC2(CCC2)C1 662390929 409730904 /nfs/dbraw/zinc/73/09/04/409730904.db2.gz TWKYSFRBKDMACK-UHFFFAOYSA-N 2 0 197.282 -0.277 10 0 ABAERP C[NH2+][C@H](C)CNC(=O)C[NH2+]C1CC1 308514542 409731100 /nfs/dbraw/zinc/73/11/00/409731100.db2.gz MJLRBGVDXOFHHA-SSDOTTSWSA-N 2 0 185.271 -0.538 10 0 ABAERP CC1(C)CC[NH2+][C@@H]1C(=O)NCCC[NH3+] 662392713 409731163 /nfs/dbraw/zinc/73/11/63/409731163.db2.gz GGATVWCXWFXYAZ-MRVPVSSYSA-N 2 0 199.298 -0.161 10 0 ABAERP C[C@H]1C[NH2+]CCN1C(=O)CC1([NH3+])CC1 662405288 409731211 /nfs/dbraw/zinc/73/12/11/409731211.db2.gz XJAJKCVITDXAQW-QMMMGPOBSA-N 2 0 197.282 -0.312 10 0 ABAERP C[NH2+][C@@H](C)CNC(=O)C[NH2+]C1CC1 308514544 409731281 /nfs/dbraw/zinc/73/12/81/409731281.db2.gz MJLRBGVDXOFHHA-ZETCQYMHSA-N 2 0 185.271 -0.538 10 0 ABAERP [NH3+]CCNC(=O)C1([NH2+]C2CC2)CCC1 662389149 409731305 /nfs/dbraw/zinc/73/13/05/409731305.db2.gz CRANILXNEUHTMS-UHFFFAOYSA-N 2 0 197.282 -0.264 10 0 ABAERP CC[C@@H]([NH2+]C)C(=O)NCCC[NH3+] 662393009 409731416 /nfs/dbraw/zinc/73/14/16/409731416.db2.gz LRIIRCWGBWUWSY-SSDOTTSWSA-N 2 0 173.260 -0.551 10 0 ABAERP C[NH2+][C@H]1CCN(C(=O)CC2([NH3+])CC2)C1 662395585 409731512 /nfs/dbraw/zinc/73/15/12/409731512.db2.gz IGVAPRBBJULECO-QMMMGPOBSA-N 2 0 197.282 -0.312 10 0 ABAERP [NH3+]C1(CC(=O)N[C@@H]2CCC[NH2+]C2)CC1 662394920 409731521 /nfs/dbraw/zinc/73/15/21/409731521.db2.gz GGKYLPWVCIWYHE-MRVPVSSYSA-N 2 0 197.282 -0.264 10 0 ABAERP C[NH2+][C@@H]1CCN(C(=O)CC2([NH3+])CC2)C1 662395583 409732032 /nfs/dbraw/zinc/73/20/32/409732032.db2.gz IGVAPRBBJULECO-MRVPVSSYSA-N 2 0 197.282 -0.312 10 0 ABAERP CC[C@H]([NH2+]C)C(=O)NCCC[NH3+] 662393010 409732334 /nfs/dbraw/zinc/73/23/34/409732334.db2.gz LRIIRCWGBWUWSY-ZETCQYMHSA-N 2 0 173.260 -0.551 10 0 ABAERP [NH3+]CCCNC(=O)[C@H]1C[C@H]([NH3+])C1 662394304 409732350 /nfs/dbraw/zinc/73/23/50/409732350.db2.gz UEFWNRLSOFDAPJ-LJGSYFOKSA-N 2 0 171.244 -0.811 10 0 ABAERP [NH3+]C1(CC(=O)N[C@H]2CC[NH2+]C2)CC1 662400867 409732469 /nfs/dbraw/zinc/73/24/69/409732469.db2.gz HTMBNUPXQGZYKG-ZETCQYMHSA-N 2 0 183.255 -0.654 10 0 ABAERP CC[NH2+]CCCNC(=O)CC1([NH3+])CC1 662398852 409732480 /nfs/dbraw/zinc/73/24/80/409732480.db2.gz DSGJAXCCGZBVDB-UHFFFAOYSA-N 2 0 199.298 -0.016 10 0 ABAERP C[C@@H]1C[C@@H]1C[NH2+]C[C@@H]1C[NH2+]C[C@@H]1O 308539955 409732592 /nfs/dbraw/zinc/73/25/92/409732592.db2.gz ICRUYNJWICHQOU-KYXWUPHJSA-N 2 0 184.283 -0.188 10 0 ABAERP C[C@@H]1C[C@@H]1C[NH2+]C[C@H]1C[NH2+]C[C@H]1O 308539107 409733058 /nfs/dbraw/zinc/73/30/58/409733058.db2.gz ICRUYNJWICHQOU-DOLQZWNJSA-N 2 0 184.283 -0.188 10 0 ABAERP C[NH2+]CCNC(=O)CC1([NH3+])CC1 662409778 409733547 /nfs/dbraw/zinc/73/35/47/409733547.db2.gz RLCGGFSOXGIZFQ-UHFFFAOYSA-N 2 0 171.244 -0.797 10 0 ABAERP [NH3+]C[C@@H](NC(=O)CC1([NH3+])CC1)C1CC1 662421359 409733684 /nfs/dbraw/zinc/73/36/84/409733684.db2.gz NNLIQFRNPZQRHZ-MRVPVSSYSA-N 2 0 197.282 -0.279 10 0 ABAERP CN(C(=O)CC1([NH3+])CC1)[C@@H]1CC[NH2+]C1 662415325 409733703 /nfs/dbraw/zinc/73/37/03/409733703.db2.gz PEYWGPZWCYBJSU-MRVPVSSYSA-N 2 0 197.282 -0.312 10 0 ABAERP C[NH2+]C[C@@H](C)C(=O)NC[C@@H](C)[NH2+]C 308523433 409733742 /nfs/dbraw/zinc/73/37/42/409733742.db2.gz VPBXQYVMUKJHIK-HTQZYQBOSA-N 2 0 187.287 -0.434 10 0 ABAERP CC(C)[C@@H]([NH3+])CNC(=O)CC1([NH3+])CC1 662423892 409733980 /nfs/dbraw/zinc/73/39/80/409733980.db2.gz PFEOVTDNXQUAGB-QMMMGPOBSA-N 2 0 199.298 -0.033 10 0 ABAERP C[C@@H]1C[C@@H]1C[NH2+]C[C@@H]1C[NH2+]C[C@H]1O 308539958 409733995 /nfs/dbraw/zinc/73/39/95/409733995.db2.gz ICRUYNJWICHQOU-ZYUZMQFOSA-N 2 0 184.283 -0.188 10 0 ABAERP CC(C)(C[NH3+])NC(=O)CC1([NH3+])CC1 662410737 409734104 /nfs/dbraw/zinc/73/41/04/409734104.db2.gz MPRTYWSXHZLRGB-UHFFFAOYSA-N 2 0 185.271 -0.279 10 0 ABAERP [NH3+]C1(CC(=O)NC[C@@H]2CCC[NH2+]2)CC1 662412981 409734270 /nfs/dbraw/zinc/73/42/70/409734270.db2.gz URPPIPGTHXKPOQ-QMMMGPOBSA-N 2 0 197.282 -0.264 10 0 ABAERP C[NH2+]C[C@H](C)C(=O)NC[C@H](C)[NH2+]C 308523436 409734423 /nfs/dbraw/zinc/73/44/23/409734423.db2.gz VPBXQYVMUKJHIK-YUMQZZPRSA-N 2 0 187.287 -0.434 10 0 ABAERP C[C@@H](C[NH3+])N(C)C(=O)CC1([NH3+])CC1 662418868 409734332 /nfs/dbraw/zinc/73/43/32/409734332.db2.gz XSFKAYODTDBIPA-ZETCQYMHSA-N 2 0 185.271 -0.327 10 0 ABAERP [NH3+]C1(CC(=O)NCC[NH2+]C2CC2)CC1 662410612 409734404 /nfs/dbraw/zinc/73/44/04/409734404.db2.gz BDEIPZDWIUBWJP-UHFFFAOYSA-N 2 0 197.282 -0.264 10 0 ABAERP CN(CCC[NH3+])C(=O)CC1([NH3+])CC1 662421338 409734425 /nfs/dbraw/zinc/73/44/25/409734425.db2.gz MZYXBPTYJQKHNP-UHFFFAOYSA-N 2 0 185.271 -0.325 10 0 ABAERP C[NH2+]C[C@@H](C)C(=O)NC[C@H](C)[NH2+]C 308523435 409734443 /nfs/dbraw/zinc/73/44/43/409734443.db2.gz VPBXQYVMUKJHIK-SFYZADRCSA-N 2 0 187.287 -0.434 10 0 ABAERP C[C@@H]1C[C@@H]1C[NH2+]C[C@H]1C[NH2+]C[C@@H]1O 308539953 409734504 /nfs/dbraw/zinc/73/45/04/409734504.db2.gz ICRUYNJWICHQOU-IMSYWVGJSA-N 2 0 184.283 -0.188 10 0 ABAERP C[NH2+]C[C@H](C)C(=O)NC[C@@H](C)[NH2+]C 308523434 409734569 /nfs/dbraw/zinc/73/45/69/409734569.db2.gz VPBXQYVMUKJHIK-JGVFFNPUSA-N 2 0 187.287 -0.434 10 0 ABAERP C[C@H]1CN(C(=O)CC2([NH3+])CC2)CC[NH2+]1 662418744 409734633 /nfs/dbraw/zinc/73/46/33/409734633.db2.gz SNWXIPRLRFOEIE-QMMMGPOBSA-N 2 0 197.282 -0.312 10 0 ABAERP CC(C)[C@H]([NH3+])CNC(=O)CC1([NH3+])CC1 662423891 409734689 /nfs/dbraw/zinc/73/46/89/409734689.db2.gz PFEOVTDNXQUAGB-MRVPVSSYSA-N 2 0 199.298 -0.033 10 0 ABAERP [NH3+]C1(CC(=O)NC[C@H]2CCC[NH2+]2)CC1 662412980 409734739 /nfs/dbraw/zinc/73/47/39/409734739.db2.gz URPPIPGTHXKPOQ-MRVPVSSYSA-N 2 0 197.282 -0.264 10 0 ABAERP C[C@H](C[NH3+])N(C)C(=O)CC1([NH3+])CC1 662418867 409734838 /nfs/dbraw/zinc/73/48/38/409734838.db2.gz XSFKAYODTDBIPA-SSDOTTSWSA-N 2 0 185.271 -0.327 10 0 ABAERP [NH3+]C[C@H](NC(=O)CC1([NH3+])CC1)C1CC1 662421360 409734859 /nfs/dbraw/zinc/73/48/59/409734859.db2.gz NNLIQFRNPZQRHZ-QMMMGPOBSA-N 2 0 197.282 -0.279 10 0 ABAERP CN(C(=O)CC1([NH3+])CC1)[C@H]1CC[NH2+]C1 662415326 409734865 /nfs/dbraw/zinc/73/48/65/409734865.db2.gz PEYWGPZWCYBJSU-QMMMGPOBSA-N 2 0 197.282 -0.312 10 0 ABAERP CC(C)([NH3+])CNC(=O)CC1([NH3+])CC1 662424124 409734991 /nfs/dbraw/zinc/73/49/91/409734991.db2.gz OOVDTEUTRFFZKE-UHFFFAOYSA-N 2 0 185.271 -0.279 10 0 ABAERP C[C@@H]1CN(C(=O)CC2([NH3+])CC2)CC[NH2+]1 662418743 409735010 /nfs/dbraw/zinc/73/50/10/409735010.db2.gz SNWXIPRLRFOEIE-MRVPVSSYSA-N 2 0 197.282 -0.312 10 0 ABAERP CC[NH2+]CCNC(=O)CC1([NH3+])CC1 662413029 409735403 /nfs/dbraw/zinc/73/54/03/409735403.db2.gz VIUWHBKOYSEZBC-UHFFFAOYSA-N 2 0 185.271 -0.407 10 0 ABAERP CC(C)([NH3+])C(=O)N[C@H](C[NH3+])C1CC1 308584564 409735957 /nfs/dbraw/zinc/73/59/57/409735957.db2.gz RBWCAVXTVWCLIP-SSDOTTSWSA-N 2 0 185.271 -0.423 10 0 ABAERP CC(C)([NH3+])C(=O)N[C@@H](C[NH3+])C1CC1 308584568 409736075 /nfs/dbraw/zinc/73/60/75/409736075.db2.gz RBWCAVXTVWCLIP-ZETCQYMHSA-N 2 0 185.271 -0.423 10 0 ABAERP CCC[C@@H]([NH3+])C(=O)NCC[NH2+]CC 308571296 409736525 /nfs/dbraw/zinc/73/65/25/409736525.db2.gz KKWIKJONMPDGRK-MRVPVSSYSA-N 2 0 187.287 -0.161 10 0 ABAERP C[C@@H]([NH3+])CCNC(=O)[C@H]1CC[NH2+]C1 308564354 409737824 /nfs/dbraw/zinc/73/78/24/409737824.db2.gz HBAASKQRBTZJGK-SFYZADRCSA-N 2 0 185.271 -0.551 10 0 ABAERP C[C@H]([NH3+])CCC(=O)N[C@@H](C)CC[NH3+] 308605839 409739507 /nfs/dbraw/zinc/73/95/07/409739507.db2.gz BQYPUSGGVSGJNL-YUMQZZPRSA-N 2 0 187.287 -0.033 10 0 ABAERP C[NH2+][C@@H](C)CNC(=O)C(C)(C)C[NH3+] 308604866 409740032 /nfs/dbraw/zinc/74/00/32/409740032.db2.gz BLUHXBDIXBUSMK-ZETCQYMHSA-N 2 0 187.287 -0.305 10 0 ABAERP C[C@@H]([NH3+])CCC(=O)N(C)CCC[NH3+] 308602402 409740064 /nfs/dbraw/zinc/74/00/64/409740064.db2.gz AZBXOFNPPJWVTO-MRVPVSSYSA-N 2 0 187.287 -0.079 10 0 ABAERP C[NH2+][C@H](C)CNC(=O)C(C)(C)C[NH3+] 308604864 409740099 /nfs/dbraw/zinc/74/00/99/409740099.db2.gz BLUHXBDIXBUSMK-SSDOTTSWSA-N 2 0 187.287 -0.305 10 0 ABAERP C[C@H]([NH3+])CCC(=O)N(C)CCC[NH3+] 308602403 409740308 /nfs/dbraw/zinc/74/03/08/409740308.db2.gz AZBXOFNPPJWVTO-QMMMGPOBSA-N 2 0 187.287 -0.079 10 0 ABAERP C[C@H]([NH3+])CCC(=O)N[C@H](C)CC[NH3+] 308605837 409740390 /nfs/dbraw/zinc/74/03/90/409740390.db2.gz BQYPUSGGVSGJNL-JGVFFNPUSA-N 2 0 187.287 -0.033 10 0 ABAERP C[C@@H](CC[NH3+])NC(=O)CC[C@@H](C)[NH3+] 308605838 409740697 /nfs/dbraw/zinc/74/06/97/409740697.db2.gz BQYPUSGGVSGJNL-SFYZADRCSA-N 2 0 187.287 -0.033 10 0 ABAERP C[NH2+]C[C@@H](C)C(=O)NCC[C@@H](C)[NH3+] 308598198 409740997 /nfs/dbraw/zinc/74/09/97/409740997.db2.gz ZZIXWKRXXSJGNN-HTQZYQBOSA-N 2 0 187.287 -0.305 10 0 ABAERP C[NH2+]C[C@H](C)C(=O)NCC[C@@H](C)[NH3+] 308598201 409741011 /nfs/dbraw/zinc/74/10/11/409741011.db2.gz ZZIXWKRXXSJGNN-JGVFFNPUSA-N 2 0 187.287 -0.305 10 0 ABAERP C[C@@H]([NH3+])CCC(=O)N[C@H](C)CC[NH3+] 308605836 409741250 /nfs/dbraw/zinc/74/12/50/409741250.db2.gz BQYPUSGGVSGJNL-HTQZYQBOSA-N 2 0 187.287 -0.033 10 0 ABAERP C[NH2+][C@H](C)CNC(=O)CC[C@H](C)[NH3+] 308645151 409742443 /nfs/dbraw/zinc/74/24/43/409742443.db2.gz HCHHQDRIPOQISL-JGVFFNPUSA-N 2 0 187.287 -0.162 10 0 ABAERP C[NH2+][C@@H](C)C(=O)N[C@H]1C[NH2+]CC[C@H]1C 662553825 409742734 /nfs/dbraw/zinc/74/27/34/409742734.db2.gz MCVYHRYJZDLREJ-VGMNWLOBSA-N 2 0 199.298 -0.292 10 0 ABAERP C[NH2+][C@@H](C)C(=O)N[C@H]1CC[NH2+]C[C@H]1C 662558655 409742938 /nfs/dbraw/zinc/74/29/38/409742938.db2.gz XOYKERGFENHXGW-VGMNWLOBSA-N 2 0 199.298 -0.292 10 0 ABAERP CC[C@H]([NH2+]C)C(=O)N1CC[C@H]([NH3+])[C@@H]1C 662563569 409743034 /nfs/dbraw/zinc/74/30/34/409743034.db2.gz GJDROLJWZVWYCO-CIUDSAMLSA-N 2 0 199.298 -0.068 10 0 ABAERP C[NH2+][C@@H](C)C(=O)N[C@@H]1CC[NH2+]C[C@@H]1C 662558656 409743411 /nfs/dbraw/zinc/74/34/11/409743411.db2.gz XOYKERGFENHXGW-XHNCKOQMSA-N 2 0 199.298 -0.292 10 0 ABAERP C[NH2+][C@@H](C)C(=O)N[C@@H]1C[NH2+]CC[C@@H]1C 662553826 409743537 /nfs/dbraw/zinc/74/35/37/409743537.db2.gz MCVYHRYJZDLREJ-XHNCKOQMSA-N 2 0 199.298 -0.292 10 0 ABAERP C[NH2+][C@@H](C)CNC(=O)CC[C@@H](C)[NH3+] 308645152 409743998 /nfs/dbraw/zinc/74/39/98/409743998.db2.gz HCHHQDRIPOQISL-SFYZADRCSA-N 2 0 187.287 -0.162 10 0 ABAERP C[NH2+][C@@H](C)C(=O)N[C@H]1C[NH2+]CC[C@@H]1C 662553823 409744149 /nfs/dbraw/zinc/74/41/49/409744149.db2.gz MCVYHRYJZDLREJ-CIUDSAMLSA-N 2 0 199.298 -0.292 10 0 ABAERP C[NH2+][C@@H](C)C(=O)N[C@@H]1C[NH2+]CC[C@H]1C 662553824 409744216 /nfs/dbraw/zinc/74/42/16/409744216.db2.gz MCVYHRYJZDLREJ-HRDYMLBCSA-N 2 0 199.298 -0.292 10 0 ABAERP C[NH2+][C@@H](C)C(=O)N[C@@H]1CC[NH2+]C[C@H]1C 662558653 409744227 /nfs/dbraw/zinc/74/42/27/409744227.db2.gz XOYKERGFENHXGW-HRDYMLBCSA-N 2 0 199.298 -0.292 10 0 ABAERP C[NH2+][C@@H](C)CNC(=O)CC[C@H](C)[NH3+] 308645153 409744237 /nfs/dbraw/zinc/74/42/37/409744237.db2.gz HCHHQDRIPOQISL-YUMQZZPRSA-N 2 0 187.287 -0.162 10 0 ABAERP C[NH2+][C@@H](C)C(=O)N[C@H]1CC[NH2+]C[C@@H]1C 662558652 409744300 /nfs/dbraw/zinc/74/43/00/409744300.db2.gz XOYKERGFENHXGW-CIUDSAMLSA-N 2 0 199.298 -0.292 10 0 ABAERP C[C@@H]([NH3+])CCNC(=O)[C@@H]1CC[NH2+]C1 308645109 409744378 /nfs/dbraw/zinc/74/43/78/409744378.db2.gz HBAASKQRBTZJGK-HTQZYQBOSA-N 2 0 185.271 -0.551 10 0 ABAERP C[NH2+][C@H](C)CNC(=O)CC[C@@H](C)[NH3+] 308645150 409744518 /nfs/dbraw/zinc/74/45/18/409744518.db2.gz HCHHQDRIPOQISL-HTQZYQBOSA-N 2 0 187.287 -0.162 10 0 ABAERP C[NH2+][C@@H](C)C(=O)N[C@H](C)[C@H](C)[NH3+] 662568845 409745285 /nfs/dbraw/zinc/74/52/85/409745285.db2.gz VMNBJHVZZBVERS-XVMARJQXSA-N 2 0 173.260 -0.554 10 0 ABAERP CC(C)[NH2+]CC(=O)N[C@@H](C)[C@@H](C)[NH3+] 662567259 409745543 /nfs/dbraw/zinc/74/55/43/409745543.db2.gz JJNVTLGWXYUOHC-SFYZADRCSA-N 2 0 187.287 -0.164 10 0 ABAERP C[NH2+][C@@H](C)C(=O)N[C@@H](C)[C@H](C)[NH3+] 662568842 409745772 /nfs/dbraw/zinc/74/57/72/409745772.db2.gz VMNBJHVZZBVERS-ACZMJKKPSA-N 2 0 173.260 -0.554 10 0 ABAERP CC[C@H]([NH2+]C)C(=O)N[C@@H](C)[C@H](C)[NH3+] 662569329 409745918 /nfs/dbraw/zinc/74/59/18/409745918.db2.gz YDDGNYBCHKPZOT-FXQIFTODSA-N 2 0 187.287 -0.164 10 0 ABAERP C[C@H](NC(=O)[C@@H]1CCC[C@@H]1[NH3+])[C@@H](C)[NH3+] 662568585 409745930 /nfs/dbraw/zinc/74/59/30/409745930.db2.gz TWPPXURYCXVERS-XAVMHZPKSA-N 2 0 199.298 -0.034 10 0 ABAERP C[C@H]([NH3+])[C@@H](C)NC(=O)[C@@H]1CCC[C@@H]1[NH3+] 662568581 409745961 /nfs/dbraw/zinc/74/59/61/409745961.db2.gz TWPPXURYCXVERS-KDXUFGMBSA-N 2 0 199.298 -0.034 10 0 ABAERP CC(C)[NH2+]CC(=O)N[C@@H](C)[C@H](C)[NH3+] 662567260 409746069 /nfs/dbraw/zinc/74/60/69/409746069.db2.gz JJNVTLGWXYUOHC-YUMQZZPRSA-N 2 0 187.287 -0.164 10 0 ABAERP CC(C)[NH2+]CC(=O)N[C@H](C)[C@H](C)[NH3+] 662567258 409746076 /nfs/dbraw/zinc/74/60/76/409746076.db2.gz JJNVTLGWXYUOHC-JGVFFNPUSA-N 2 0 187.287 -0.164 10 0 ABAERP CC(C)[NH2+]CC(=O)N[C@H](C)[C@@H](C)[NH3+] 662567257 409746209 /nfs/dbraw/zinc/74/62/09/409746209.db2.gz JJNVTLGWXYUOHC-HTQZYQBOSA-N 2 0 187.287 -0.164 10 0 ABAERP CC[C@@H]([NH2+]C)C(=O)N1CC[C@H]([NH3+])[C@@H]1C 662570558 409746288 /nfs/dbraw/zinc/74/62/88/409746288.db2.gz GJDROLJWZVWYCO-XHNCKOQMSA-N 2 0 199.298 -0.068 10 0 ABAERP C[C@@H]([NH3+])[C@@H](C)NC(=O)[C@@H]1CCC[C@@H]1[NH3+] 662568580 409746437 /nfs/dbraw/zinc/74/64/37/409746437.db2.gz TWPPXURYCXVERS-BGZDPUMWSA-N 2 0 199.298 -0.034 10 0 ABAERP CC[C@H]([NH2+]C)C(=O)N[C@H](C)[C@H](C)[NH3+] 662569331 409746633 /nfs/dbraw/zinc/74/66/33/409746633.db2.gz YDDGNYBCHKPZOT-RNJXMRFFSA-N 2 0 187.287 -0.164 10 0 ABAERP CC[C@@H](C)[C@@H]([NH3+])C(=O)N[C@H](C)C[NH3+] 308649889 409746730 /nfs/dbraw/zinc/74/67/30/409746730.db2.gz JPOQAHBVXHEUPH-BWZBUEFSSA-N 2 0 187.287 -0.177 10 0 ABAERP CCC[C@@H]([NH3+])C(=O)NC[C@@H](C)C[NH3+] 308652392 409746764 /nfs/dbraw/zinc/74/67/64/409746764.db2.gz LMAVOULCVJOCCF-JGVFFNPUSA-N 2 0 187.287 -0.175 10 0 ABAERP C[NH2+][C@@H](C)C(=O)N[C@H](C)[C@@H](C)[NH3+] 662568843 409746794 /nfs/dbraw/zinc/74/67/94/409746794.db2.gz VMNBJHVZZBVERS-QYNIQEEDSA-N 2 0 173.260 -0.554 10 0 ABAERP C[C@H]([NH3+])[C@H](C)NC(=O)[C@@H]1CCC[C@@H]1[NH3+] 662568583 409746856 /nfs/dbraw/zinc/74/68/56/409746856.db2.gz TWPPXURYCXVERS-MAUMQABQSA-N 2 0 199.298 -0.034 10 0 ABAERP CCC[C@H]([NH3+])C(=O)NC[C@@H](C)C[NH3+] 308652394 409746900 /nfs/dbraw/zinc/74/69/00/409746900.db2.gz LMAVOULCVJOCCF-YUMQZZPRSA-N 2 0 187.287 -0.175 10 0 ABAERP CCC[C@H]([NH3+])C(=O)NC[C@H](C)C[NH3+] 308652393 409747001 /nfs/dbraw/zinc/74/70/01/409747001.db2.gz LMAVOULCVJOCCF-SFYZADRCSA-N 2 0 187.287 -0.175 10 0 ABAERP CC[NH2+]CCNC(=O)CC[C@@H](C)[NH3+] 308650213 409747031 /nfs/dbraw/zinc/74/70/31/409747031.db2.gz JYQROMYCXFTJNY-MRVPVSSYSA-N 2 0 187.287 -0.161 10 0 ABAERP CC[NH2+]CCNC(=O)CC[C@H](C)[NH3+] 308650214 409747090 /nfs/dbraw/zinc/74/70/90/409747090.db2.gz JYQROMYCXFTJNY-QMMMGPOBSA-N 2 0 187.287 -0.161 10 0 ABAERP CC[C@H]([NH2+]C)C(=O)N[C@@H](C)[C@@H](C)[NH3+] 662569327 409747230 /nfs/dbraw/zinc/74/72/30/409747230.db2.gz YDDGNYBCHKPZOT-CSMHCCOUSA-N 2 0 187.287 -0.164 10 0 ABAERP C[C@H]1[C@@H]([NH3+])CCN1CCOCC[NH3+] 308686479 409749120 /nfs/dbraw/zinc/74/91/20/409749120.db2.gz ZRBDSAUNMNNZQC-IUCAKERBSA-N 2 0 187.287 -0.617 10 0 ABAERP C[C@@H]([NH3+])CCC(=O)N1CC[C@H]([NH3+])C1 308649515 409747486 /nfs/dbraw/zinc/74/74/86/409747486.db2.gz JMRBPGLQWICNMG-SFYZADRCSA-N 2 0 185.271 -0.327 10 0 ABAERP CC[C@H]([NH2+]C)C(=O)N[C@H](C)[C@@H](C)[NH3+] 662569330 409747521 /nfs/dbraw/zinc/74/75/21/409747521.db2.gz YDDGNYBCHKPZOT-PRJMDXOYSA-N 2 0 187.287 -0.164 10 0 ABAERP CCC[C@@H]([NH3+])C(=O)NC[C@H](C)C[NH3+] 308652391 409747921 /nfs/dbraw/zinc/74/79/21/409747921.db2.gz LMAVOULCVJOCCF-HTQZYQBOSA-N 2 0 187.287 -0.175 10 0 ABAERP CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@H](C)C[NH3+] 308649892 409748146 /nfs/dbraw/zinc/74/81/46/409748146.db2.gz JPOQAHBVXHEUPH-XLPZGREQSA-N 2 0 187.287 -0.177 10 0 ABAERP C[C@H]([NH3+])CCC(=O)N1CC[C@H]([NH3+])C1 308649521 409748526 /nfs/dbraw/zinc/74/85/26/409748526.db2.gz JMRBPGLQWICNMG-YUMQZZPRSA-N 2 0 185.271 -0.327 10 0 ABAERP C[NH2+]CCCC(=O)NC[C@@H](C)[NH2+]C 308719865 409749604 /nfs/dbraw/zinc/74/96/04/409749604.db2.gz CTAZJJQFKZOJOL-MRVPVSSYSA-N 2 0 187.287 -0.290 10 0 ABAERP C[C@@H]1[C@H]([NH3+])CCN1CCOCC[NH3+] 308686480 409749700 /nfs/dbraw/zinc/74/97/00/409749700.db2.gz ZRBDSAUNMNNZQC-RKDXNWHRSA-N 2 0 187.287 -0.617 10 0 ABAERP C[C@@H]1[C@@H]([NH3+])CCN1CCOCC[NH3+] 308686477 409749747 /nfs/dbraw/zinc/74/97/47/409749747.db2.gz ZRBDSAUNMNNZQC-BDAKNGLRSA-N 2 0 187.287 -0.617 10 0 ABAERP C[NH2+]CCNC(=O)[C@@H]1CC[C@@H]([NH3+])C1 308668248 409749843 /nfs/dbraw/zinc/74/98/43/409749843.db2.gz UIJVXVVSLLHNIX-HTQZYQBOSA-N 2 0 185.271 -0.551 10 0 ABAERP C[NH2+]CCNC(=O)[C@H]1CC[C@@H]([NH3+])C1 308668249 409750038 /nfs/dbraw/zinc/75/00/38/409750038.db2.gz UIJVXVVSLLHNIX-JGVFFNPUSA-N 2 0 185.271 -0.551 10 0 ABAERP C[NH2+][C@H](C)CNC(=O)[C@H]1CC[NH2+]C1 308722621 409750049 /nfs/dbraw/zinc/75/00/49/409750049.db2.gz DYBDHFUJHIHQIL-SFYZADRCSA-N 2 0 185.271 -0.680 10 0 ABAERP CCC[C@@H]([NH3+])C(=O)NC[C@@H](C)[NH2+]C 308682850 409750217 /nfs/dbraw/zinc/75/02/17/409750217.db2.gz YEZYWNOHZKUHLS-HTQZYQBOSA-N 2 0 187.287 -0.162 10 0 ABAERP C[C@H]1[C@H]([NH3+])CCN1CCOCC[NH3+] 308686478 409750251 /nfs/dbraw/zinc/75/02/51/409750251.db2.gz ZRBDSAUNMNNZQC-DTWKUNHWSA-N 2 0 187.287 -0.617 10 0 ABAERP [NH3+]CCCNC(=O)CC[C@H]1CCC[NH2+]1 308665072 409750459 /nfs/dbraw/zinc/75/04/59/409750459.db2.gz RZFSVRNHXPFBPX-SECBINFHSA-N 2 0 199.298 -0.016 10 0 ABAERP [NH3+]CCCNC(=O)CC[C@@H]1CCC[NH2+]1 308665073 409750728 /nfs/dbraw/zinc/75/07/28/409750728.db2.gz RZFSVRNHXPFBPX-VIFPVBQESA-N 2 0 199.298 -0.016 10 0 ABAERP CN(CCC[NH3+])C(=O)[C@@H]1CC[NH2+]C1 308667307 409750819 /nfs/dbraw/zinc/75/08/19/409750819.db2.gz TUPBZVNRUGHISK-MRVPVSSYSA-N 2 0 185.271 -0.597 10 0 ABAERP C[C@@H]([NH3+])CCNC(=O)[C@H]1CCC[NH2+]1 308677894 409750969 /nfs/dbraw/zinc/75/09/69/409750969.db2.gz WSZIILJCQGQZJY-HTQZYQBOSA-N 2 0 185.271 -0.408 10 0 ABAERP C[NH2+]CCCC(=O)NC[C@H](C)[NH2+]C 308719866 409750978 /nfs/dbraw/zinc/75/09/78/409750978.db2.gz CTAZJJQFKZOJOL-QMMMGPOBSA-N 2 0 187.287 -0.290 10 0 ABAERP C[NH2+]CCNC(=O)[C@H]1CC[C@H]([NH3+])C1 308668251 409751103 /nfs/dbraw/zinc/75/11/03/409751103.db2.gz UIJVXVVSLLHNIX-YUMQZZPRSA-N 2 0 185.271 -0.551 10 0 ABAERP C[NH2+]CCNC(=O)[C@@H]1CC[C@H]([NH3+])C1 308668250 409751582 /nfs/dbraw/zinc/75/15/82/409751582.db2.gz UIJVXVVSLLHNIX-SFYZADRCSA-N 2 0 185.271 -0.551 10 0 ABAERP CCC[C@@H]([NH3+])C(=O)NC[C@H](C)[NH2+]C 308682851 409751600 /nfs/dbraw/zinc/75/16/00/409751600.db2.gz YEZYWNOHZKUHLS-JGVFFNPUSA-N 2 0 187.287 -0.162 10 0 ABAERP O=C(NCC[NH2+]C1CC1)[C@H]1CC[NH2+]1 308721030 409751722 /nfs/dbraw/zinc/75/17/22/409751722.db2.gz DCYISLXGVRQSSW-MRVPVSSYSA-N 2 0 183.255 -0.784 10 0 ABAERP C[NH2+][C@@H](C)CNC(=O)[C@H]1CC[NH2+]C1 308722622 409751707 /nfs/dbraw/zinc/75/17/07/409751707.db2.gz DYBDHFUJHIHQIL-YUMQZZPRSA-N 2 0 185.271 -0.680 10 0 ABAERP C[C@@H]([NH3+])CCNC(=O)[C@@H]1CCC[NH2+]1 308677896 409751714 /nfs/dbraw/zinc/75/17/14/409751714.db2.gz WSZIILJCQGQZJY-SFYZADRCSA-N 2 0 185.271 -0.408 10 0 ABAERP CC[C@H]([NH3+])C(=O)N1CC2CC1(C[NH3+])C2 662680547 409751962 /nfs/dbraw/zinc/75/19/62/409751962.db2.gz JASBDQKNGCWTPR-ZCUBBSJVSA-N 2 0 197.282 -0.327 10 0 ABAERP [NH3+]CCCC(=O)N1CC2CC1(C[NH3+])C2 662681129 409752074 /nfs/dbraw/zinc/75/20/74/409752074.db2.gz UYZRIHXYQWOSFS-UHFFFAOYSA-N 2 0 197.282 -0.325 10 0 ABAERP CC(C)([NH3+])C(=O)N1CC2CC1(C[NH3+])C2 662681254 409752093 /nfs/dbraw/zinc/75/20/93/409752093.db2.gz XOSPBAKHZJAQBS-UHFFFAOYSA-N 2 0 197.282 -0.327 10 0 ABAERP CC[C@@H]([NH3+])C(=O)N1CC2CC1(C[NH3+])C2 662680546 409752154 /nfs/dbraw/zinc/75/21/54/409752154.db2.gz JASBDQKNGCWTPR-CCNFQMFXSA-N 2 0 197.282 -0.327 10 0 ABAERP C[C@@H]([NH3+])CC(=O)N1CC2CC1(C[NH3+])C2 662681424 409752195 /nfs/dbraw/zinc/75/21/95/409752195.db2.gz ZZVKHTYEDNFIBN-ZNFPMYQNSA-N 2 0 197.282 -0.327 10 0 ABAERP C[C@@H]([NH3+])C(=O)N1CC2CC1(C[NH3+])C2 662676459 409752222 /nfs/dbraw/zinc/75/22/22/409752222.db2.gz WJWGNIHPLZATOI-SXJRXYEXSA-N 2 0 183.255 -0.717 10 0 ABAERP C[NH2+]CC(=O)N1CC2CC1(C[NH3+])C2 662680192 409752284 /nfs/dbraw/zinc/75/22/84/409752284.db2.gz HHIQCGSXHGRTOT-UHFFFAOYSA-N 2 0 183.255 -0.845 10 0 ABAERP C[C@@H](C[NH3+])C(=O)N1CC2CC1(C[NH3+])C2 662683924 409752310 /nfs/dbraw/zinc/75/23/10/409752310.db2.gz XGKBKYNBZHCBEH-JEUQWKINSA-N 2 0 197.282 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CC(C)[C@H]([NH3+])CNC(=O)[C@@H]1CC[NH2+]C1 308839298 409753240 /nfs/dbraw/zinc/75/32/40/409753240.db2.gz MRVHZFFXCPEKJG-RKDXNWHRSA-N 2 0 199.298 -0.305 10 0 ABAERP C[NH2+]CCNC(=O)[C@@H]1CCC[NH2+]C1 308739819 409753250 /nfs/dbraw/zinc/75/32/50/409753250.db2.gz NTZLJNPQUDJOPW-MRVPVSSYSA-N 2 0 185.271 -0.678 10 0 ABAERP CC(C)[C@H]1[NH2+]CC[C@H]1C(=O)NCC[NH3+] 308846048 409753280 /nfs/dbraw/zinc/75/32/80/409753280.db2.gz PHVLELHJDHTBFN-RKDXNWHRSA-N 2 0 199.298 -0.305 10 0 ABAERP CC(C)[C@@H]1[NH2+]CC[C@@H]1C(=O)NCC[NH3+] 308846046 409753311 /nfs/dbraw/zinc/75/33/11/409753311.db2.gz PHVLELHJDHTBFN-IUCAKERBSA-N 2 0 199.298 -0.305 10 0 ABAERP C[C@H]([NH3+])C(=O)N1CC2CC1(C[NH3+])C2 662676458 409753319 /nfs/dbraw/zinc/75/33/19/409753319.db2.gz WJWGNIHPLZATOI-PTNSZRNDSA-N 2 0 183.255 -0.717 10 0 ABAERP CCC[C@H]([NH3+])C(=O)NC[C@H]1CCC[NH2+]1 308841897 409753326 /nfs/dbraw/zinc/75/33/26/409753326.db2.gz KLECSMANYOMXNU-BDAKNGLRSA-N 2 0 199.298 -0.018 10 0 ABAERP 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/nfs/dbraw/zinc/75/89/70/409758970.db2.gz BPGOGMGLYPRHGL-WPRPVWTQSA-N 2 0 199.298 -0.018 10 0 ABAERP CCC[C@@H]([NH3+])C(=O)N[C@H]1CCC[NH2+]C1 308894267 409759054 /nfs/dbraw/zinc/75/90/54/409759054.db2.gz YVJPLHCJIFWGCN-DTWKUNHWSA-N 2 0 199.298 -0.018 10 0 ABAERP C[C@H]1CC[NH2+]C[C@H]1NC(=O)CCC[NH3+] 308915276 409759287 /nfs/dbraw/zinc/75/92/87/409759287.db2.gz BBTUUVKQQJUOCT-DTWKUNHWSA-N 2 0 199.298 -0.161 10 0 ABAERP C[NH2+][C@H](C)CNC(=O)C[NH2+]CC1CC1 308894057 409759319 /nfs/dbraw/zinc/75/93/19/409759319.db2.gz YUKOHJLIRSAPNI-MRVPVSSYSA-N 2 0 199.298 -0.290 10 0 ABAERP [NH3+]CCCCC(=O)N[C@@H](C[NH3+])C1CC1 308919336 409759368 /nfs/dbraw/zinc/75/93/68/409759368.db2.gz BUMYXQFOFRISCK-VIFPVBQESA-N 2 0 199.298 -0.031 10 0 ABAERP CCC[C@@H]([NH3+])C(=O)NC[C@H]([NH3+])C1CC1 308925172 409759414 /nfs/dbraw/zinc/75/94/14/409759414.db2.gz DCRVSQHDWOSIGI-BDAKNGLRSA-N 2 0 199.298 -0.033 10 0 ABAERP CCC[NH2+]CCNC(=O)[C@H]1CC[NH2+]C1 308904325 409759530 /nfs/dbraw/zinc/75/95/30/409759530.db2.gz LFJPRMOIUVQKIQ-VIFPVBQESA-N 2 0 199.298 -0.288 10 0 ABAERP CC[NH2+]CCNC(=O)[C@@H]1CCC[NH2+]C1 308893538 409759663 /nfs/dbraw/zinc/75/96/63/409759663.db2.gz YFUDXJVNVKZRKE-SECBINFHSA-N 2 0 199.298 -0.288 10 0 ABAERP C[C@@H](CC[NH3+])NC(=O)[C@@]1(C)CCC[NH2+]1 308918044 409759926 /nfs/dbraw/zinc/75/99/26/409759926.db2.gz BPGOGMGLYPRHGL-WCBMZHEXSA-N 2 0 199.298 -0.018 10 0 ABAERP CCC[C@H]([NH3+])C(=O)N(C)[C@@H]1CC[NH2+]C1 308896109 409759994 /nfs/dbraw/zinc/75/99/94/409759994.db2.gz ZKQMIHHQFHFRGH-BDAKNGLRSA-N 2 0 199.298 -0.066 10 0 ABAERP C[NH2+][C@@H](C)CNC(=O)C[NH2+]CC1CC1 308894058 409760091 /nfs/dbraw/zinc/76/00/91/409760091.db2.gz YUKOHJLIRSAPNI-QMMMGPOBSA-N 2 0 199.298 -0.290 10 0 ABAERP C[C@H]([NH3+])CNC(=O)[C@@H]1CCC[C@H]1C[NH3+] 308928216 409760322 /nfs/dbraw/zinc/76/03/22/409760322.db2.gz DQXYZJFITYPEMV-XHNCKOQMSA-N 2 0 199.298 -0.175 10 0 ABAERP C[C@H](CC[NH3+])NC(=O)[C@]1(C)CCC[NH2+]1 308918042 409760570 /nfs/dbraw/zinc/76/05/70/409760570.db2.gz BPGOGMGLYPRHGL-SCZZXKLOSA-N 2 0 199.298 -0.018 10 0 ABAERP C[C@H]([NH3+])CNC(=O)[C@H]1CCC[C@@H]1C[NH3+] 308928217 409760583 /nfs/dbraw/zinc/76/05/83/409760583.db2.gz DQXYZJFITYPEMV-YIZRAAEISA-N 2 0 199.298 -0.175 10 0 ABAERP CC[NH2+]CCNC(=O)C[C@H]1CC[NH2+]C1 308894084 409760663 /nfs/dbraw/zinc/76/06/63/409760663.db2.gz YXHPJBUJQKWNEJ-SECBINFHSA-N 2 0 199.298 -0.288 10 0 ABAERP C[C@H]([NH3+])CNC(=O)[C@H]1CCC[C@H]1C[NH3+] 308928214 409760667 /nfs/dbraw/zinc/76/06/67/409760667.db2.gz DQXYZJFITYPEMV-CIUDSAMLSA-N 2 0 199.298 -0.175 10 0 ABAERP C[C@H]([NH3+])CNC(=O)[C@@H]1CCC[C@@H]1C[NH3+] 308928215 409760683 /nfs/dbraw/zinc/76/06/83/409760683.db2.gz DQXYZJFITYPEMV-DJLDLDEBSA-N 2 0 199.298 -0.175 10 0 ABAERP C[C@H](CC[NH3+])NC(=O)[C@@]1(C)CCC[NH2+]1 308918040 409760688 /nfs/dbraw/zinc/76/06/88/409760688.db2.gz BPGOGMGLYPRHGL-PSASIEDQSA-N 2 0 199.298 -0.018 10 0 ABAERP CC[NH+](CC)CC(=O)N[C@H](C)C[NH3+] 308930583 409760786 /nfs/dbraw/zinc/76/07/86/409760786.db2.gz FDQSKVCANHVVFC-MRVPVSSYSA-N 2 0 187.287 -0.208 10 0 ABAERP CCC[C@@H]([NH3+])C(=O)N(C)[C@H]1CC[NH2+]C1 308896110 409761011 /nfs/dbraw/zinc/76/10/11/409761011.db2.gz ZKQMIHHQFHFRGH-DTWKUNHWSA-N 2 0 199.298 -0.066 10 0 ABAERP [NH3+]CC12CC(CN1C(=O)C1([NH3+])CC1)C2 662875097 409761032 /nfs/dbraw/zinc/76/10/32/409761032.db2.gz BOLFRYRRZATNAF-UHFFFAOYSA-N 2 0 195.266 -0.573 10 0 ABAERP C[C@@H]([NH3+])CCNC(=O)C[NH2+]CC1CC1 308920467 409761126 /nfs/dbraw/zinc/76/11/26/409761126.db2.gz CCWAZEUEVGMIKL-MRVPVSSYSA-N 2 0 199.298 -0.161 10 0 ABAERP CCC[C@@H]([NH3+])C(=O)NC[C@@H]([NH3+])C1CC1 308925178 409761250 /nfs/dbraw/zinc/76/12/50/409761250.db2.gz DCRVSQHDWOSIGI-RKDXNWHRSA-N 2 0 199.298 -0.033 10 0 ABAERP [NH3+]CCCCC(=O)N[C@H](C[NH3+])C1CC1 308919334 409761392 /nfs/dbraw/zinc/76/13/92/409761392.db2.gz BUMYXQFOFRISCK-SECBINFHSA-N 2 0 199.298 -0.031 10 0 ABAERP CCC[C@@H]([NH3+])C(=O)N[C@@H]1CCC[NH2+]C1 308894268 409761495 /nfs/dbraw/zinc/76/14/95/409761495.db2.gz YVJPLHCJIFWGCN-RKDXNWHRSA-N 2 0 199.298 -0.018 10 0 ABAERP C[NH2+]CCCC(=O)N1CC[C@H]([NH3+])[C@H]1C 309014391 409762116 /nfs/dbraw/zinc/76/21/16/409762116.db2.gz TUKOSHFQUAFJMF-BDAKNGLRSA-N 2 0 199.298 -0.066 10 0 ABAERP C[C@H](C[NH3+])N(C)C(=O)[C@@H]1CC[C@@H]([NH3+])C1 308994427 409762213 /nfs/dbraw/zinc/76/22/13/409762213.db2.gz MBAVRVCEGMTAFM-IWSPIJDZSA-N 2 0 199.298 -0.081 10 0 ABAERP C[NH2+]CCC(=O)N[C@@H]1CCC[C@H]1C[NH3+] 308975307 409762267 /nfs/dbraw/zinc/76/22/67/409762267.db2.gz GMVKJTPTFFZCMF-DTWKUNHWSA-N 2 0 199.298 -0.161 10 0 ABAERP CC(C)C[C@@H](C[NH3+])NC(=O)[C@H]1CC[NH2+]1 308979787 409762357 /nfs/dbraw/zinc/76/23/57/409762357.db2.gz HTQIDBXHSVZOCN-DTWKUNHWSA-N 2 0 199.298 -0.162 10 0 ABAERP C[NH2+]C[C@@H](C)NC(=O)[C@@H]1CCC[NH2+]C1 662953402 409763429 /nfs/dbraw/zinc/76/34/29/409763429.db2.gz NLSIFNILKHCVQH-RKDXNWHRSA-N 2 0 199.298 -0.290 10 0 ABAERP C[N@H+](CCC[NH3+])CCN1CCCC1=O 308979355 409762559 /nfs/dbraw/zinc/76/25/59/409762559.db2.gz HPODPISXYBVORH-UHFFFAOYSA-N 2 0 199.298 -0.111 10 0 ABAERP [NH3+]C[C@@H]1CCCN1C(=O)C[NH2+]C1CC1 309008194 409762583 /nfs/dbraw/zinc/76/25/83/409762583.db2.gz QSGWAVJFXDYGJX-VIFPVBQESA-N 2 0 197.282 -0.312 10 0 ABAERP CC[C@H](C)[C@@H]([NH3+])C(=O)NCC1C[NH2+]C1 308991033 409762634 /nfs/dbraw/zinc/76/26/34/409762634.db2.gz LDFXQRBBAIQZLT-IONNQARKSA-N 2 0 199.298 -0.305 10 0 ABAERP C[NH2+]CCC(=O)N[C@@H]1CCC[C@@H]1C[NH3+] 308975311 409762758 /nfs/dbraw/zinc/76/27/58/409762758.db2.gz GMVKJTPTFFZCMF-RKDXNWHRSA-N 2 0 199.298 -0.161 10 0 ABAERP [NH3+]C[C@H](NC(=O)[C@H]1CCC[NH2+]1)C1CC1 309001089 409762925 /nfs/dbraw/zinc/76/29/25/409762925.db2.gz OCMDVCMMWMSTGP-BDAKNGLRSA-N 2 0 197.282 -0.408 10 0 ABAERP CC[C@@H](C)[C@@H]([NH3+])C(=O)NCC1C[NH2+]C1 308991034 409762976 /nfs/dbraw/zinc/76/29/76/409762976.db2.gz LDFXQRBBAIQZLT-VXNVDRBHSA-N 2 0 199.298 -0.305 10 0 ABAERP C[NH2+]CCCC(=O)N1CC[C@@H]([NH3+])[C@@H]1C 309014393 409763021 /nfs/dbraw/zinc/76/30/21/409763021.db2.gz TUKOSHFQUAFJMF-DTWKUNHWSA-N 2 0 199.298 -0.066 10 0 ABAERP 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308996665 409763614 /nfs/dbraw/zinc/76/36/14/409763614.db2.gz MSXMIZDPDUWIMB-IUCAKERBSA-N 2 0 199.298 -0.031 10 0 ABAERP [NH3+]C1(C(=O)NCC23CC(C[NH2+]2)C3)CC1 662924666 409763625 /nfs/dbraw/zinc/76/36/25/409763625.db2.gz GLEMEJPPPXHFOC-UHFFFAOYSA-N 2 0 195.266 -0.654 10 0 ABAERP CC[C@H]([NH3+])C(=O)N[C@H]1CCC[C@@H]1C[NH3+] 309000258 409763803 /nfs/dbraw/zinc/76/38/03/409763803.db2.gz NWFBHKKFLQIIBM-VGMNWLOBSA-N 2 0 199.298 -0.033 10 0 ABAERP CC[C@H]([NH3+])C(=O)N[C@H]1CCC[C@H]1C[NH3+] 309000256 409763872 /nfs/dbraw/zinc/76/38/72/409763872.db2.gz NWFBHKKFLQIIBM-CIUDSAMLSA-N 2 0 199.298 -0.033 10 0 ABAERP C[C@H](C[NH3+])N(C)C(=O)[C@H]1CC[C@H]([NH3+])C1 308994429 409763896 /nfs/dbraw/zinc/76/38/96/409763896.db2.gz MBAVRVCEGMTAFM-VGMNWLOBSA-N 2 0 199.298 -0.081 10 0 ABAERP CCC[C@H]([NH3+])C(=O)NCC[NH2+]C1CC1 309004084 409763949 /nfs/dbraw/zinc/76/39/49/409763949.db2.gz OZDGXNKHFWUCJD-VIFPVBQESA-N 2 0 199.298 -0.018 10 0 ABAERP C[C@@H]([NH3+])CCNC(=O)[C@@H]1CCCC[NH2+]1 308996698 409764051 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C[NH2+][C@H](C)CNC(=O)[C@@H]1CC[C@@H]([NH3+])C1 309158400 409769901 /nfs/dbraw/zinc/76/99/01/409769901.db2.gz YAUYRNCJTSGJDH-IWSPIJDZSA-N 2 0 199.298 -0.162 10 0 ABAERP C[C@@H]([NH3+])CCC(=O)NC[C@@H]([NH3+])C1CC1 309114868 409769911 /nfs/dbraw/zinc/76/99/11/409769911.db2.gz LAPDFHGRJJUYIE-VXNVDRBHSA-N 2 0 199.298 -0.033 10 0 ABAERP CC[NH2+]CCNC(=O)[C@@H]1CC[C@H]([NH3+])C1 309120125 409769924 /nfs/dbraw/zinc/76/99/24/409769924.db2.gz NIUGCSURCYMKNQ-BDAKNGLRSA-N 2 0 199.298 -0.161 10 0 ABAERP C[C@H]([NH3+])CCC(=O)N[C@H]1CCC[NH2+]C1 309137425 409769963 /nfs/dbraw/zinc/76/99/63/409769963.db2.gz SHSUVORAGIINOG-IUCAKERBSA-N 2 0 199.298 -0.018 10 0 ABAERP C[C@H](C[NH3+])CNC(=O)[C@]1(C)CCC[NH2+]1 309122113 409770017 /nfs/dbraw/zinc/77/00/17/409770017.db2.gz OGUQOFMWOPIIBN-SCZZXKLOSA-N 2 0 199.298 -0.161 10 0 ABAERP C[C@H]([NH3+])CCC(=O)N[C@]1(C)CC[NH2+]C1 663012073 409770126 /nfs/dbraw/zinc/77/01/26/409770126.db2.gz STFCPKDPNYQQKE-WCBMZHEXSA-N 2 0 199.298 -0.018 10 0 ABAERP C[C@H]([NH3+])CCC(=O)N[C@@]1(C)CC[NH2+]C1 663012074 409770175 /nfs/dbraw/zinc/77/01/75/409770175.db2.gz STFCPKDPNYQQKE-WPRPVWTQSA-N 2 0 199.298 -0.018 10 0 ABAERP C[C@@H]([NH3+])CCNC(=O)[C@@]1(C)CCC[NH2+]1 309137937 409770205 /nfs/dbraw/zinc/77/02/05/409770205.db2.gz SLFCQGXFGCSGDM-PSASIEDQSA-N 2 0 199.298 -0.018 10 0 ABAERP CN(C(=O)CC[NH3+])[C@H]1CCC[NH2+]CC1 309132052 409770346 /nfs/dbraw/zinc/77/03/46/409770346.db2.gz RFDJOJRIFBLNDB-VIFPVBQESA-N 2 0 199.298 -0.064 10 0 ABAERP C[C@@H]([NH3+])CCNC(=O)[C@]1(C)CCC[NH2+]1 309137938 409770362 /nfs/dbraw/zinc/77/03/62/409770362.db2.gz SLFCQGXFGCSGDM-SCZZXKLOSA-N 2 0 199.298 -0.018 10 0 ABAERP C[C@@H](C[NH3+])C(=O)NCC[C@@H]1CC[NH2+]C1 309104689 409770468 /nfs/dbraw/zinc/77/04/68/409770468.db2.gz HKJFUJYBXCGTRK-IUCAKERBSA-N 2 0 199.298 -0.303 10 0 ABAERP CCC[C@@H]([NH3+])C(=O)N1CC[C@@H](C[NH3+])C1 309115506 409770518 /nfs/dbraw/zinc/77/05/18/409770518.db2.gz LJEMMDNXCNFLDK-DTWKUNHWSA-N 2 0 199.298 -0.079 10 0 ABAERP C[C@]1(NC(=O)CC2([NH3+])CC2)CC[NH2+]C1 663014611 409770520 /nfs/dbraw/zinc/77/05/20/409770520.db2.gz MJZXXXDNAQVISI-VIFPVBQESA-N 2 0 197.282 -0.264 10 0 ABAERP C[C@H]1C[NH2+]CC[C@H]1NC(=O)CCC[NH3+] 309151378 409770581 /nfs/dbraw/zinc/77/05/81/409770581.db2.gz WLNIXCMAWQUSST-DTWKUNHWSA-N 2 0 199.298 -0.161 10 0 ABAERP C[C@@H](C[NH3+])CNC(=O)C[C@H]1CC[NH2+]C1 309101323 409770612 /nfs/dbraw/zinc/77/06/12/409770612.db2.gz FXBRSBBVRLDAHU-DTWKUNHWSA-N 2 0 199.298 -0.303 10 0 ABAERP C[C@H](C[NH3+])CNC(=O)[C@@]1(C)CCC[NH2+]1 309122112 409770644 /nfs/dbraw/zinc/77/06/44/409770644.db2.gz OGUQOFMWOPIIBN-PSASIEDQSA-N 2 0 199.298 -0.161 10 0 ABAERP C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)CCC[NH3+] 309151377 409770774 /nfs/dbraw/zinc/77/07/74/409770774.db2.gz WLNIXCMAWQUSST-BDAKNGLRSA-N 2 0 199.298 -0.161 10 0 ABAERP C[C@H](C[NH3+])C(=O)NCC[C@@H]1CC[NH2+]C1 309104687 409770805 /nfs/dbraw/zinc/77/08/05/409770805.db2.gz HKJFUJYBXCGTRK-BDAKNGLRSA-N 2 0 199.298 -0.303 10 0 ABAERP C[C@@H]([NH3+])CCC(=O)N[C@H]1CCC[NH2+]C1 309137423 409770880 /nfs/dbraw/zinc/77/08/80/409770880.db2.gz SHSUVORAGIINOG-BDAKNGLRSA-N 2 0 199.298 -0.018 10 0 ABAERP C[C@@H]([NH3+])CCNC(=O)[C@H]1CCCC[NH2+]1 309119127 409770888 /nfs/dbraw/zinc/77/08/88/409770888.db2.gz MULGTNTZFWHLAA-RKDXNWHRSA-N 2 0 199.298 -0.018 10 0 ABAERP C[C@H](C[NH3+])CNC(=O)C[C@H]1CC[NH2+]C1 309101425 409771020 /nfs/dbraw/zinc/77/10/20/409771020.db2.gz FXBRSBBVRLDAHU-RKDXNWHRSA-N 2 0 199.298 -0.303 10 0 ABAERP C[C@@H]1C[NH2+]C[C@H]1C(=O)N(C)CCC[NH3+] 309162560 409771663 /nfs/dbraw/zinc/77/16/63/409771663.db2.gz ZQGJGDDXVPSBBU-RKDXNWHRSA-N 2 0 199.298 -0.351 10 0 ABAERP C[C@H]1C[NH2+]CC[C@@H]1NC(=O)CCC[NH3+] 309151379 409771176 /nfs/dbraw/zinc/77/11/76/409771176.db2.gz WLNIXCMAWQUSST-IUCAKERBSA-N 2 0 199.298 -0.161 10 0 ABAERP C[C@@H]([NH3+])CCC(=O)N[C@@H]1CCC[NH2+]C1 309137426 409771205 /nfs/dbraw/zinc/77/12/05/409771205.db2.gz SHSUVORAGIINOG-RKDXNWHRSA-N 2 0 199.298 -0.018 10 0 ABAERP 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309151380 409771717 /nfs/dbraw/zinc/77/17/17/409771717.db2.gz WLNIXCMAWQUSST-RKDXNWHRSA-N 2 0 199.298 -0.161 10 0 ABAERP CC[NH2+]CCNC(=O)[C@H]1CC[C@H]([NH3+])C1 309120127 409771726 /nfs/dbraw/zinc/77/17/26/409771726.db2.gz NIUGCSURCYMKNQ-IUCAKERBSA-N 2 0 199.298 -0.161 10 0 ABAERP C[NH2+][C@H](C)CNC(=O)[C@H]1CC[C@@H]([NH3+])C1 309158399 409771744 /nfs/dbraw/zinc/77/17/44/409771744.db2.gz YAUYRNCJTSGJDH-HRDYMLBCSA-N 2 0 199.298 -0.162 10 0 ABAERP CC[NH2+]CCNC(=O)[C@H]1CC[C@@H]([NH3+])C1 309120126 409771956 /nfs/dbraw/zinc/77/19/56/409771956.db2.gz NIUGCSURCYMKNQ-DTWKUNHWSA-N 2 0 199.298 -0.161 10 0 ABAERP C[C@H]([NH3+])CCC(=O)NC[C@H]([NH3+])C1CC1 309114866 409771979 /nfs/dbraw/zinc/77/19/79/409771979.db2.gz LAPDFHGRJJUYIE-CBAPKCEASA-N 2 0 199.298 -0.033 10 0 ABAERP C[C@H]([NH3+])[C@@H](C)C(=O)N1CCC[C@H]1C[NH3+] 309159513 409772071 /nfs/dbraw/zinc/77/20/71/409772071.db2.gz YMDJAMBEFXRAFR-VGMNWLOBSA-N 2 0 199.298 -0.081 10 0 ABAERP CCC[C@@H]([NH3+])C(=O)N1CC[C@H](C[NH3+])C1 309115508 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/nfs/dbraw/zinc/77/24/06/409772406.db2.gz HKJFUJYBXCGTRK-DTWKUNHWSA-N 2 0 199.298 -0.303 10 0 ABAERP C[C@@H](C[NH3+])CNC(=O)[C@]1(C)CCC[NH2+]1 309122115 409772461 /nfs/dbraw/zinc/77/24/61/409772461.db2.gz OGUQOFMWOPIIBN-WPRPVWTQSA-N 2 0 199.298 -0.161 10 0 ABAERP CN(CC(C)(C)C[NH3+])C(=O)[C@H]1CC[NH2+]1 309101259 409772478 /nfs/dbraw/zinc/77/24/78/409772478.db2.gz FUGNIJLBWONBHD-MRVPVSSYSA-N 2 0 199.298 -0.208 10 0 ABAERP C[NH+](C)C(C)(C)CNC(=O)[C@H]1CC[NH2+]1 309623134 409773728 /nfs/dbraw/zinc/77/37/28/409773728.db2.gz IEHQKHXTXIXDMB-MRVPVSSYSA-N 2 0 199.298 -0.195 10 0 ABAERP CC[NH+](CC)CC(=O)NCC1C[NH2+]C1 309660805 409773998 /nfs/dbraw/zinc/77/39/98/409773998.db2.gz XSMJPKYGLPZNRE-UHFFFAOYSA-N 2 0 199.298 -0.336 10 0 ABAERP O=C(NCC[NH+]1CCCC1)[C@H]1CC[NH2+]1 309528994 409774639 /nfs/dbraw/zinc/77/46/39/409774639.db2.gz BOUXMKSHOKIRBG-SECBINFHSA-N 2 0 197.282 -0.440 10 0 ABAERP CC(C)[N@H+](C)CC(=O)NCC1C[NH2+]C1 309528062 409775599 /nfs/dbraw/zinc/77/55/99/409775599.db2.gz 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169.272 -0.323 10 0 ABAERP [NH3+]CCCN1CCOC2(C[NH2+]C2)C1 663508985 409789352 /nfs/dbraw/zinc/78/93/52/409789352.db2.gz IJDIJPIQNWCHFG-UHFFFAOYSA-N 2 0 185.271 -0.991 10 0 ABAERP CC(C)([NH3+])CN1CCOC2(C[NH2+]C2)C1 663513581 409791938 /nfs/dbraw/zinc/79/19/38/409791938.db2.gz VFDWJLAJKXRSOW-UHFFFAOYSA-N 2 0 199.298 -0.602 10 0 ABAERP C[NH2+]C[C@@H](C)NCC1(C[NH3+])CC1 663515004 409792505 /nfs/dbraw/zinc/79/25/05/409792505.db2.gz XTUQLNOIBRIYHJ-MRVPVSSYSA-N 2 0 171.288 -0.077 10 0 ABAERP C[NH2+]C[C@H](C)NCC1(C[NH3+])CC1 663515005 409794197 /nfs/dbraw/zinc/79/41/97/409794197.db2.gz XTUQLNOIBRIYHJ-QMMMGPOBSA-N 2 0 171.288 -0.077 10 0 ABAERP C[NH2+][C@@H](C)CNC(=O)[C@@H]1C[NH2+]C[C@H]1C 378726434 409796899 /nfs/dbraw/zinc/79/68/99/409796899.db2.gz IVTZPPWSVLAONC-HRDYMLBCSA-N 2 0 199.298 -0.434 10 0 ABAERP C[NH2+][C@H](C)CNC(=O)[C@@H]1C[NH2+]C[C@H]1C 378726438 409797765 /nfs/dbraw/zinc/79/77/65/409797765.db2.gz IVTZPPWSVLAONC-IWSPIJDZSA-N 2 0 199.298 -0.434 10 0 ABAERP C[NH2+]CCNC(=O)[C@@H]1C[NH2+]C[C@H]1C 378752840 409798070 /nfs/dbraw/zinc/79/80/70/409798070.db2.gz WAYNEGAGKMQIFJ-HTQZYQBOSA-N 2 0 185.271 -0.823 10 0 ABAERP C[C@H](C[NH3+])NC(=O)[C@@H]1CCC[C@@H]1C[NH3+] 378858816 409805085 /nfs/dbraw/zinc/80/50/85/409805085.db2.gz ZNMOPKKIWMFSHB-IWSPIJDZSA-N 2 0 199.298 -0.175 10 0 ABAERP CC(C)(CCC[NH3+])NC(=O)[C@H]1CC[NH2+]1 378850136 409805704 /nfs/dbraw/zinc/80/57/04/409805704.db2.gz DMXXURWQXNTMSX-MRVPVSSYSA-N 2 0 199.298 -0.018 10 0 ABAERP C[NH2+]CC(=O)NCC[C@@H](C)[NH3+] 379338385 409829649 /nfs/dbraw/zinc/82/96/49/409829649.db2.gz JGLFEMYEHZXQGE-ZCFIWIBFSA-N 2 0 159.233 -0.941 10 0 ABAERP C[NH2+][C@H](C)CNC(=O)[C@@H](C)C[NH3+] 379354705 409831496 /nfs/dbraw/zinc/83/14/96/409831496.db2.gz JFJXAMYDDPNMIN-NKWVEPMBSA-N 2 0 173.260 -0.695 10 0 ABAERP C[NH2+]CC(=O)N1CCC[C@H]1C[NH3+] 379355441 409832123 /nfs/dbraw/zinc/83/21/23/409832123.db2.gz ACDCBYVYEAZCCY-ZETCQYMHSA-N 2 0 171.244 -0.845 10 0 ABAERP C[NH2+][C@@H](C)CNC(=O)[C@H](C)C[NH3+] 379354707 409832715 /nfs/dbraw/zinc/83/27/15/409832715.db2.gz JFJXAMYDDPNMIN-RQJHMYQMSA-N 2 0 173.260 -0.695 10 0 ABAERP [NH3+]CCC(=O)N1CCC[C@H]1C[NH3+] 379360847 409833060 /nfs/dbraw/zinc/83/30/60/409833060.db2.gz DIJPOSBFSRRGLE-ZETCQYMHSA-N 2 0 171.244 -0.715 10 0 ABAERP C[NH2+][C@@H](C)CNC(=O)[C@@H](C)C[NH3+] 379354704 409833254 /nfs/dbraw/zinc/83/32/54/409833254.db2.gz JFJXAMYDDPNMIN-BQBZGAKWSA-N 2 0 173.260 -0.695 10 0 ABAERP C[NH2+][C@H](C)CNC(=O)[C@H](C)C[NH3+] 379354706 409833661 /nfs/dbraw/zinc/83/36/61/409833661.db2.gz JFJXAMYDDPNMIN-RNFRBKRXSA-N 2 0 173.260 -0.695 10 0 ABAERP CCC[C@@H]([NH3+])C(=O)N[C@H](C)C[NH3+] 379354995 409833750 /nfs/dbraw/zinc/83/37/50/409833750.db2.gz KDPRESUCJKDIKH-RNFRBKRXSA-N 2 0 173.260 -0.423 10 0 ABAERP C[C@@H](C[NH3+])C(=O)NCC[C@@H](C)[NH3+] 379369287 409834469 /nfs/dbraw/zinc/83/44/69/409834469.db2.gz DLOIKGBCJSGLRH-NKWVEPMBSA-N 2 0 173.260 -0.565 10 0 ABAERP C[C@@H]([NH3+])CCNC(=O)[C@H](C)C[NH3+] 379369288 409834769 /nfs/dbraw/zinc/83/47/69/409834769.db2.gz DLOIKGBCJSGLRH-RNFRBKRXSA-N 2 0 173.260 -0.565 10 0 ABAERP C[C@@H]([NH3+])CCNC(=O)CCC[NH3+] 379374403 409838582 /nfs/dbraw/zinc/83/85/82/409838582.db2.gz MXKFBUYUNPJXNA-SSDOTTSWSA-N 2 0 173.260 -0.421 10 0 ABAERP [NH3+][C@@H]1CCC[C@H]([NH2+][C@@H]2CCNC2=O)C1 665228967 409852039 /nfs/dbraw/zinc/85/20/39/409852039.db2.gz MBBUVLUSTYOTBJ-HRDYMLBCSA-N 2 0 197.282 -0.266 10 0 ABAERP [NH3+][C@@H]1CCC[C@@H]([NH2+][C@@H]2CCNC2=O)C1 665228968 409852178 /nfs/dbraw/zinc/85/21/78/409852178.db2.gz MBBUVLUSTYOTBJ-IWSPIJDZSA-N 2 0 197.282 -0.266 10 0 ABAERP CC[NH2+]CCNC(=O)[C@H]1CC[NH2+]C1 379576856 409852278 /nfs/dbraw/zinc/85/22/78/409852278.db2.gz PGJJIDUJRJLGOY-QMMMGPOBSA-N 2 0 185.271 -0.678 10 0 ABAERP CC[NH2+]CCCNC(=O)[C@H]1CC[NH2+]1 379571332 409852432 /nfs/dbraw/zinc/85/24/32/409852432.db2.gz DVJNRSFNQREQTI-MRVPVSSYSA-N 2 0 185.271 -0.536 10 0 ABAERP CN(CC(N)=O)C[C@@]1(C)CC[NH2+]C1 379574787 409852510 /nfs/dbraw/zinc/85/25/10/409852510.db2.gz KYAJSKAEHPMEMS-VIFPVBQESA-N 2 0 185.271 -0.597 10 0 ABAERP [NH3+][C@@H]1CCC[C@@H]([NH2+][C@H]2CCNC2=O)C1 665228966 409852519 /nfs/dbraw/zinc/85/25/19/409852519.db2.gz MBBUVLUSTYOTBJ-HLTSFMKQSA-N 2 0 197.282 -0.266 10 0 ABAERP C[C@H](CCCC[NH3+])[NH2+][C@H]1CCNC1=O 665229352 409852634 /nfs/dbraw/zinc/85/26/34/409852634.db2.gz WHPUCXOCSRVFIG-BDAKNGLRSA-N 2 0 199.298 -0.018 10 0 ABAERP CN(CC(N)=O)C[C@]1(C)CC[NH2+]C1 379574785 409852650 /nfs/dbraw/zinc/85/26/50/409852650.db2.gz KYAJSKAEHPMEMS-SECBINFHSA-N 2 0 185.271 -0.597 10 0 ABAERP C[C@@H](CCCC[NH3+])[NH2+][C@H]1CCNC1=O 665229354 409853208 /nfs/dbraw/zinc/85/32/08/409853208.db2.gz WHPUCXOCSRVFIG-IUCAKERBSA-N 2 0 199.298 -0.018 10 0 ABAERP CN(CCC[NH3+])C(=O)[C@H]1CC[NH2+]C1 379578268 409853223 /nfs/dbraw/zinc/85/32/23/409853223.db2.gz TUPBZVNRUGHISK-QMMMGPOBSA-N 2 0 185.271 -0.597 10 0 ABAERP C[C@@H](CCCC[NH3+])[NH2+][C@@H]1CCNC1=O 665229353 409853277 /nfs/dbraw/zinc/85/32/77/409853277.db2.gz WHPUCXOCSRVFIG-DTWKUNHWSA-N 2 0 199.298 -0.018 10 0 ABAERP C[C@H](CCCC[NH3+])[NH2+][C@@H]1CCNC1=O 665229355 409853473 /nfs/dbraw/zinc/85/34/73/409853473.db2.gz WHPUCXOCSRVFIG-RKDXNWHRSA-N 2 0 199.298 -0.018 10 0 ABAERP [NH3+][C@@H]1CCC[C@H]([NH2+][C@H]2CCNC2=O)C1 665228969 409853980 /nfs/dbraw/zinc/85/39/80/409853980.db2.gz MBBUVLUSTYOTBJ-VGMNWLOBSA-N 2 0 197.282 -0.266 10 0 ABAERP C[C@H](CC[NH3+])NC(=O)[C@H]1CC[NH2+]C1 379616550 409855535 /nfs/dbraw/zinc/85/55/35/409855535.db2.gz ZKWYIGXREFPNMM-SFYZADRCSA-N 2 0 185.271 -0.551 10 0 ABAERP C[NH2+][C@H](C)CNC(=O)[C@@H]([NH3+])C(C)C 379598513 409855727 /nfs/dbraw/zinc/85/57/27/409855727.db2.gz HOJOXFKOIRQRFE-SFYZADRCSA-N 2 0 187.287 -0.306 10 0 ABAERP C[C@@H]([NH3+])CCNC(=O)C(C)(C)C[NH3+] 379597730 409855747 /nfs/dbraw/zinc/85/57/47/409855747.db2.gz GTAHDTVNQXDQAF-SSDOTTSWSA-N 2 0 187.287 -0.175 10 0 ABAERP C[C@@H](CC[NH3+])NC(=O)[C@H]1CC[NH2+]C1 379616551 409855774 /nfs/dbraw/zinc/85/57/74/409855774.db2.gz ZKWYIGXREFPNMM-YUMQZZPRSA-N 2 0 185.271 -0.551 10 0 ABAERP CCC[C@@H]([NH3+])C(=O)N[C@H]1CC[NH2+]C1 379618864 409856126 /nfs/dbraw/zinc/85/61/26/409856126.db2.gz BXQSUBKAXJKIPL-JGVFFNPUSA-N 2 0 185.271 -0.408 10 0 ABAERP C[C@H]1C[N@H+](C)C[C@@H]1N[C@H]1CC[NH2+]C1 665243555 409856148 /nfs/dbraw/zinc/85/61/48/409856148.db2.gz MPFFEHFXDBCZCF-GUBZILKMSA-N 2 0 183.299 -0.112 10 0 ABAERP C[C@@H](C(=O)NCCC[NH3+])[NH+](C)C 379595591 409856951 /nfs/dbraw/zinc/85/69/51/409856951.db2.gz DTBSPBQRFHIMBP-ZETCQYMHSA-N 2 0 173.260 -0.599 10 0 ABAERP CCC[C@@H]([NH3+])C(=O)N[C@@H]1CC[NH2+]C1 379618672 409857422 /nfs/dbraw/zinc/85/74/22/409857422.db2.gz BXQSUBKAXJKIPL-HTQZYQBOSA-N 2 0 185.271 -0.408 10 0 ABAERP CC[C@@H]([NH3+])C(=O)N1CCC[C@H]1C[NH3+] 379594376 409857437 /nfs/dbraw/zinc/85/74/37/409857437.db2.gz CPMJFRXPTAXNGQ-JGVFFNPUSA-N 2 0 185.271 -0.327 10 0 ABAERP C[C@@H]1C[N@H+](C)C[C@H]1N[C@H]1CC[NH2+]C1 665243556 409857776 /nfs/dbraw/zinc/85/77/76/409857776.db2.gz MPFFEHFXDBCZCF-KXUCPTDWSA-N 2 0 183.299 -0.112 10 0 ABAERP C[NH2+][C@@H](C)CNC(=O)[C@@H]([NH3+])C(C)C 379598514 409857789 /nfs/dbraw/zinc/85/77/89/409857789.db2.gz HOJOXFKOIRQRFE-YUMQZZPRSA-N 2 0 187.287 -0.306 10 0 ABAERP C[C@H]1C[N@H+](C)C[C@H]1N[C@H]1CC[NH2+]C1 665243557 409857902 /nfs/dbraw/zinc/85/79/02/409857902.db2.gz MPFFEHFXDBCZCF-LPEHRKFASA-N 2 0 183.299 -0.112 10 0 ABAERP C[C@@H]1C[N@H+](C)C[C@@H]1N[C@H]1CC[NH2+]C1 665243559 409858088 /nfs/dbraw/zinc/85/80/88/409858088.db2.gz MPFFEHFXDBCZCF-UTLUCORTSA-N 2 0 183.299 -0.112 10 0 ABAERP C[NH2+][C@H](C)CNC(=O)[C@H]1CCC[NH2+]1 379629787 409858912 /nfs/dbraw/zinc/85/89/12/409858912.db2.gz MJIIMJISSHETOU-HTQZYQBOSA-N 2 0 185.271 -0.538 10 0 ABAERP CCC[C@H]([NH3+])C(=O)NCC[C@@H](C)[NH3+] 379621230 409859050 /nfs/dbraw/zinc/85/90/50/409859050.db2.gz FPCORICHXUTFFX-SFYZADRCSA-N 2 0 187.287 -0.033 10 0 ABAERP CC(C)[C@@H]([NH3+])CC(=O)N[C@H](C)C[NH3+] 379635274 409859226 /nfs/dbraw/zinc/85/92/26/409859226.db2.gz QOJPHOQKLYXXFI-SFYZADRCSA-N 2 0 187.287 -0.177 10 0 ABAERP C[NH2+][C@H](C)CNC(=O)[C@@H]1CC[NH2+]C1 379620642 409859283 /nfs/dbraw/zinc/85/92/83/409859283.db2.gz DYBDHFUJHIHQIL-HTQZYQBOSA-N 2 0 185.271 -0.680 10 0 ABAERP C[NH2+][C@H](C)CNC(=O)[C@@H]1CCC[NH2+]1 379629791 409859453 /nfs/dbraw/zinc/85/94/53/409859453.db2.gz MJIIMJISSHETOU-SFYZADRCSA-N 2 0 185.271 -0.538 10 0 ABAERP CC(C)[C@H]([NH3+])CC(=O)N[C@H](C)C[NH3+] 379635273 409859787 /nfs/dbraw/zinc/85/97/87/409859787.db2.gz QOJPHOQKLYXXFI-HTQZYQBOSA-N 2 0 187.287 -0.177 10 0 ABAERP C[NH2+][C@@H](C)CNC(=O)[C@@H]1CCC[NH2+]1 379629793 409859978 /nfs/dbraw/zinc/85/99/78/409859978.db2.gz MJIIMJISSHETOU-YUMQZZPRSA-N 2 0 185.271 -0.538 10 0 ABAERP C[NH2+][C@@H](C)CNC(=O)[C@H]1CCC[NH2+]1 379629789 409860113 /nfs/dbraw/zinc/86/01/13/409860113.db2.gz MJIIMJISSHETOU-JGVFFNPUSA-N 2 0 185.271 -0.538 10 0 ABAERP C[NH2+][C@@H](C)CNC(=O)[C@@H]1CC[NH2+]C1 379620644 409860357 /nfs/dbraw/zinc/86/03/57/409860357.db2.gz DYBDHFUJHIHQIL-JGVFFNPUSA-N 2 0 185.271 -0.680 10 0 ABAERP C[NH2+]CCC(=O)N1CCC[C@H]1C[NH3+] 379625075 409860681 /nfs/dbraw/zinc/86/06/81/409860681.db2.gz JLEQBYCMOAFCNS-QMMMGPOBSA-N 2 0 185.271 -0.454 10 0 ABAERP CCC[C@H]([NH3+])C(=O)NCC[NH2+]CC 379626542 409860732 /nfs/dbraw/zinc/86/07/32/409860732.db2.gz KKWIKJONMPDGRK-QMMMGPOBSA-N 2 0 187.287 -0.161 10 0 ABAERP C[C@H]1[C@@H]([NH3+])CCN1C(=O)CCC[NH3+] 379647234 409862468 /nfs/dbraw/zinc/86/24/68/409862468.db2.gz ZHQKSZMKLZIIFL-YUMQZZPRSA-N 2 0 185.271 -0.327 10 0 ABAERP C[NH2+]CCNC(=O)[C@@]1(C)CCC[NH2+]1 379662197 409862776 /nfs/dbraw/zinc/86/27/76/409862776.db2.gz RAXBGPACVSSZFV-SECBINFHSA-N 2 0 185.271 -0.536 10 0 ABAERP CCC[C@H]([NH3+])C(=O)N[C@@H](C)CC[NH3+] 379645824 409862802 /nfs/dbraw/zinc/86/28/02/409862802.db2.gz YALKGEPQGDENCR-YUMQZZPRSA-N 2 0 187.287 -0.033 10 0 ABAERP C[C@H]1[C@H]([NH3+])CCN1C(=O)CCC[NH3+] 379647232 409862979 /nfs/dbraw/zinc/86/29/79/409862979.db2.gz ZHQKSZMKLZIIFL-JGVFFNPUSA-N 2 0 185.271 -0.327 10 0 ABAERP C[C@H]([NH3+])CCC(=O)N(C)[C@@H](C)C[NH3+] 379661244 409862939 /nfs/dbraw/zinc/86/29/39/409862939.db2.gz PUYHMXOBIOEQRK-YUMQZZPRSA-N 2 0 187.287 -0.081 10 0 ABAERP C[C@@H](C[NH3+])N(C)C(=O)CC[C@@H](C)[NH3+] 379661238 409863047 /nfs/dbraw/zinc/86/30/47/409863047.db2.gz PUYHMXOBIOEQRK-SFYZADRCSA-N 2 0 187.287 -0.081 10 0 ABAERP CCC[C@H]([NH3+])C(=O)N[C@H]1CC[NH2+]C1 379648725 409863283 /nfs/dbraw/zinc/86/32/83/409863283.db2.gz BXQSUBKAXJKIPL-YUMQZZPRSA-N 2 0 185.271 -0.408 10 0 ABAERP CCC[C@@H]([NH3+])C(=O)N[C@H](C)CC[NH3+] 379645821 409863376 /nfs/dbraw/zinc/86/33/76/409863376.db2.gz YALKGEPQGDENCR-HTQZYQBOSA-N 2 0 187.287 -0.033 10 0 ABAERP CCC[C@H]([NH3+])C(=O)N[C@@H]1CC[NH2+]C1 379648721 409863440 /nfs/dbraw/zinc/86/34/40/409863440.db2.gz BXQSUBKAXJKIPL-SFYZADRCSA-N 2 0 185.271 -0.408 10 0 ABAERP C[NH2+]CCCC(=O)NCC[C@@H](C)[NH3+] 379647388 409863694 /nfs/dbraw/zinc/86/36/94/409863694.db2.gz ZNROPPXKELXQDZ-MRVPVSSYSA-N 2 0 187.287 -0.161 10 0 ABAERP [NH3+]CCC(=O)NCC[C@H]1CCC[NH2+]1 379656478 409863859 /nfs/dbraw/zinc/86/38/59/409863859.db2.gz LHIOXMUJCBGIHD-MRVPVSSYSA-N 2 0 185.271 -0.407 10 0 ABAERP C[C@@H]1[C@@H]([NH3+])CCN1C(=O)CCC[NH3+] 379647233 409863956 /nfs/dbraw/zinc/86/39/56/409863956.db2.gz ZHQKSZMKLZIIFL-SFYZADRCSA-N 2 0 185.271 -0.327 10 0 ABAERP CCC[C@H]([NH3+])C(=O)N[C@H](C)CC[NH3+] 379645823 409864073 /nfs/dbraw/zinc/86/40/73/409864073.db2.gz YALKGEPQGDENCR-SFYZADRCSA-N 2 0 187.287 -0.033 10 0 ABAERP C[C@H]([NH3+])CCC(=O)N1CC[C@@H]([NH3+])C1 379654855 409864250 /nfs/dbraw/zinc/86/42/50/409864250.db2.gz JMRBPGLQWICNMG-JGVFFNPUSA-N 2 0 185.271 -0.327 10 0 ABAERP C[C@@H]1[C@H]([NH3+])CCN1C(=O)CCC[NH3+] 379647231 409864264 /nfs/dbraw/zinc/86/42/64/409864264.db2.gz ZHQKSZMKLZIIFL-HTQZYQBOSA-N 2 0 185.271 -0.327 10 0 ABAERP C[C@@H]([NH3+])CCC(=O)N(C)[C@H](C)C[NH3+] 379661236 409864604 /nfs/dbraw/zinc/86/46/04/409864604.db2.gz PUYHMXOBIOEQRK-HTQZYQBOSA-N 2 0 187.287 -0.081 10 0 ABAERP C[NH2+]CCNC(=O)[C@]1(C)CCC[NH2+]1 379662199 409864628 /nfs/dbraw/zinc/86/46/28/409864628.db2.gz RAXBGPACVSSZFV-VIFPVBQESA-N 2 0 185.271 -0.536 10 0 ABAERP CCC[C@@H]([NH3+])C(=O)N[C@@H](C)CC[NH3+] 379645822 409864672 /nfs/dbraw/zinc/86/46/72/409864672.db2.gz YALKGEPQGDENCR-JGVFFNPUSA-N 2 0 187.287 -0.033 10 0 ABAERP C[C@@H]([NH3+])CCC(=O)N1CC[C@@H]([NH3+])C1 379654854 409864686 /nfs/dbraw/zinc/86/46/86/409864686.db2.gz JMRBPGLQWICNMG-HTQZYQBOSA-N 2 0 185.271 -0.327 10 0 ABAERP C[C@H]([NH3+])CCC(=O)N(C)[C@H](C)C[NH3+] 379661237 409864862 /nfs/dbraw/zinc/86/48/62/409864862.db2.gz PUYHMXOBIOEQRK-JGVFFNPUSA-N 2 0 187.287 -0.081 10 0 ABAERP C[C@@H](C[C@@H](C)[NH3+])[NH2+]C[C@@H]1CCC(=O)N1 665274390 409865260 /nfs/dbraw/zinc/86/52/60/409865260.db2.gz PHDHASMXIXKUOS-VGMNWLOBSA-N 2 0 199.298 -0.020 10 0 ABAERP C[C@H]([NH3+])C[C@@H](C)[NH2+]C[C@@H]1CCC(=O)N1 665274391 409865444 /nfs/dbraw/zinc/86/54/44/409865444.db2.gz PHDHASMXIXKUOS-YIZRAAEISA-N 2 0 199.298 -0.020 10 0 ABAERP C[C@H]([NH3+])C[C@H](C)[NH2+]C[C@@H]1CCC(=O)N1 665274388 409865580 /nfs/dbraw/zinc/86/55/80/409865580.db2.gz PHDHASMXIXKUOS-CIUDSAMLSA-N 2 0 199.298 -0.020 10 0 ABAERP [NH3+]CCC(=O)N(C1CC1)[C@H]1CC[NH2+]C1 379881316 409865785 /nfs/dbraw/zinc/86/57/85/409865785.db2.gz VWFBSQAAWDSOCH-VIFPVBQESA-N 2 0 197.282 -0.312 10 0 ABAERP [NH3+][C@H](CNC(=O)[C@H]1CC[NH2+]C1)C1CC1 379822993 409865999 /nfs/dbraw/zinc/86/59/99/409865999.db2.gz VCPWJISMZNNCJV-DTWKUNHWSA-N 2 0 197.282 -0.551 10 0 ABAERP C[C@@H]([NH3+])C[C@@H](C)[NH2+]C[C@@H]1CCC(=O)N1 665274389 409866261 /nfs/dbraw/zinc/86/62/61/409866261.db2.gz PHDHASMXIXKUOS-HLTSFMKQSA-N 2 0 199.298 -0.020 10 0 ABAERP CC(C)[C@@H]([NH3+])CC(=O)NCC1C[NH2+]C1 379823668 409866697 /nfs/dbraw/zinc/86/66/97/409866697.db2.gz VKFUNGIEMHQPLU-VIFPVBQESA-N 2 0 199.298 -0.305 10 0 ABAERP [NH3+]CCC(=O)N(C1CC1)[C@@H]1CC[NH2+]C1 379881314 409867051 /nfs/dbraw/zinc/86/70/51/409867051.db2.gz VWFBSQAAWDSOCH-SECBINFHSA-N 2 0 197.282 -0.312 10 0 ABAERP [NH3+][C@@H](CNC(=O)[C@H]1CC[NH2+]C1)C1CC1 379822995 409867320 /nfs/dbraw/zinc/86/73/20/409867320.db2.gz VCPWJISMZNNCJV-IUCAKERBSA-N 2 0 197.282 -0.551 10 0 ABAERP C[C@H]([NH3+])CCC(=O)NCC[C@@H](C)[NH3+] 379668613 409867327 /nfs/dbraw/zinc/86/73/27/409867327.db2.gz ZXCRMFXMGGJOPA-JGVFFNPUSA-N 2 0 187.287 -0.033 10 0 ABAERP CC(C)(C[NH3+])C(=O)NC[C@H]1CC[NH2+]C1 379773754 409867348 /nfs/dbraw/zinc/86/73/48/409867348.db2.gz BVYDOYRARVMDQT-QMMMGPOBSA-N 2 0 199.298 -0.303 10 0 ABAERP CC(C)(C[NH3+])C(=O)NC[C@@H]1CC[NH2+]C1 379773753 409867358 /nfs/dbraw/zinc/86/73/58/409867358.db2.gz BVYDOYRARVMDQT-MRVPVSSYSA-N 2 0 199.298 -0.303 10 0 ABAERP CC(C)[C@H]([NH3+])CC(=O)NCC1C[NH2+]C1 379823664 409867535 /nfs/dbraw/zinc/86/75/35/409867535.db2.gz VKFUNGIEMHQPLU-SECBINFHSA-N 2 0 199.298 -0.305 10 0 ABAERP [NH3+][C@@H](CNC(=O)[C@@H]1CC[NH2+]C1)C1CC1 379822990 409867767 /nfs/dbraw/zinc/86/77/67/409867767.db2.gz VCPWJISMZNNCJV-BDAKNGLRSA-N 2 0 197.282 -0.551 10 0 ABAERP C[C@@H]([NH3+])CCNC(=O)CC[C@@H](C)[NH3+] 379668606 409867786 /nfs/dbraw/zinc/86/77/86/409867786.db2.gz ZXCRMFXMGGJOPA-HTQZYQBOSA-N 2 0 187.287 -0.033 10 0 ABAERP [NH3+][C@H](CNC(=O)[C@@H]1CC[NH2+]C1)C1CC1 379822999 409867964 /nfs/dbraw/zinc/86/79/64/409867964.db2.gz VCPWJISMZNNCJV-RKDXNWHRSA-N 2 0 197.282 -0.551 10 0 ABAERP C[NH2+][C@@H]1CCN(C(=O)CC[C@@H](C)[NH3+])C1 380028754 409868832 /nfs/dbraw/zinc/86/88/32/409868832.db2.gz PQPVBKIQKFWHIT-RKDXNWHRSA-N 2 0 199.298 -0.066 10 0 ABAERP C[NH2+][C@@H]1CCN(C(=O)CC[C@H](C)[NH3+])C1 380028752 409868806 /nfs/dbraw/zinc/86/88/06/409868806.db2.gz PQPVBKIQKFWHIT-DTWKUNHWSA-N 2 0 199.298 -0.066 10 0 ABAERP C[NH2+][C@H]1CCN(C(=O)CC[C@@H](C)[NH3+])C1 380028750 409868862 /nfs/dbraw/zinc/86/88/62/409868862.db2.gz PQPVBKIQKFWHIT-BDAKNGLRSA-N 2 0 199.298 -0.066 10 0 ABAERP [NH3+]CCCNC(=O)[C@H]1C[C@@]12CC[NH2+]C2 379957827 409868870 /nfs/dbraw/zinc/86/88/70/409868870.db2.gz MBEOYWJIMDMMJS-PSASIEDQSA-N 2 0 197.282 -0.549 10 0 ABAERP C[C@@H](NCC12CC(C[NH2+]1)C2)C1C[NH2+]C1 665280268 409869918 /nfs/dbraw/zinc/86/99/18/409869918.db2.gz XLKUZPIAYLPHMJ-FKTRJACZSA-N 2 0 195.310 -0.064 10 0 ABAERP C[NH2+][C@H](C)CNC(=O)[C@H]1[NH2+]CC1(C)C 379976465 409870032 /nfs/dbraw/zinc/87/00/32/409870032.db2.gz DRSUVSIHWYPOFV-HTQZYQBOSA-N 2 0 199.298 -0.292 10 0 ABAERP O=C(NCC[C@H]1CC[NH2+]C1)[C@H]1CC[NH2+]1 380053202 409870096 /nfs/dbraw/zinc/87/00/96/409870096.db2.gz DDDKAJSDFSSKLC-RKDXNWHRSA-N 2 0 197.282 -0.536 10 0 ABAERP C[NH2+][C@@H](C)CNC(=O)[C@H]1[NH2+]CC1(C)C 379976466 409870123 /nfs/dbraw/zinc/87/01/23/409870123.db2.gz DRSUVSIHWYPOFV-JGVFFNPUSA-N 2 0 199.298 -0.292 10 0 ABAERP O=C(NCC[C@@H]1CC[NH2+]C1)[C@H]1CC[NH2+]1 380053194 409870138 /nfs/dbraw/zinc/87/01/38/409870138.db2.gz DDDKAJSDFSSKLC-DTWKUNHWSA-N 2 0 197.282 -0.536 10 0 ABAERP CC(C)[C@H]([NH3+])CC(=O)N1CC[C@H]([NH3+])C1 379944569 409870180 /nfs/dbraw/zinc/87/01/80/409870180.db2.gz IQWQTXOJVWBRCZ-DTWKUNHWSA-N 2 0 199.298 -0.081 10 0 ABAERP C[NH2+][C@H]1CCN(C(=O)CC[C@H](C)[NH3+])C1 380028753 409870414 /nfs/dbraw/zinc/87/04/14/409870414.db2.gz PQPVBKIQKFWHIT-IUCAKERBSA-N 2 0 199.298 -0.066 10 0 ABAERP C[NH2+][C@H](C)CNC(=O)[C@H](C)[NH+](C)C 380022624 409870572 /nfs/dbraw/zinc/87/05/72/409870572.db2.gz XCYNHFUHCAYCMB-SFYZADRCSA-N 2 0 187.287 -0.339 10 0 ABAERP [NH3+]CCCNC(=O)[C@@H]1C[C@@]12CC[NH2+]C2 379957829 409870585 /nfs/dbraw/zinc/87/05/85/409870585.db2.gz MBEOYWJIMDMMJS-WCBMZHEXSA-N 2 0 197.282 -0.549 10 0 ABAERP C[NH2+][C@@H](C)CNC(=O)[C@H](C)[NH+](C)C 380022630 409870654 /nfs/dbraw/zinc/87/06/54/409870654.db2.gz XCYNHFUHCAYCMB-YUMQZZPRSA-N 2 0 187.287 -0.339 10 0 ABAERP CCC[NH2+]CCNC(=O)[C@@H]1CC[NH2+]C1 379925684 409870689 /nfs/dbraw/zinc/87/06/89/409870689.db2.gz LFJPRMOIUVQKIQ-SECBINFHSA-N 2 0 199.298 -0.288 10 0 ABAERP CC[NH2+]CCCNC(=O)[C@@H]1CC[NH2+]C1 379977574 409870780 /nfs/dbraw/zinc/87/07/80/409870780.db2.gz FKTSFUWYMSMXTF-SECBINFHSA-N 2 0 199.298 -0.288 10 0 ABAERP [NH3+]CCCNC(=O)[C@H]1C[C@]12CC[NH2+]C2 379957828 409870810 /nfs/dbraw/zinc/87/08/10/409870810.db2.gz MBEOYWJIMDMMJS-SCZZXKLOSA-N 2 0 197.282 -0.549 10 0 ABAERP CC(C)[C@@H]([NH3+])CC(=O)N1CC[C@H]([NH3+])C1 379944570 409870861 /nfs/dbraw/zinc/87/08/61/409870861.db2.gz IQWQTXOJVWBRCZ-IUCAKERBSA-N 2 0 199.298 -0.081 10 0 ABAERP C[NH2+][C@H](C)CNC(=O)[C@@H]1[NH2+]CC1(C)C 379976467 409870937 /nfs/dbraw/zinc/87/09/37/409870937.db2.gz DRSUVSIHWYPOFV-SFYZADRCSA-N 2 0 199.298 -0.292 10 0 ABAERP C[C@H](NCC12CC(C[NH2+]1)C2)C1C[NH2+]C1 665280269 409870980 /nfs/dbraw/zinc/87/09/80/409870980.db2.gz XLKUZPIAYLPHMJ-SILCLGDVSA-N 2 0 195.310 -0.064 10 0 ABAERP [NH3+]CCCNC(=O)[C@@H]1C[C@]12CC[NH2+]C2 379957830 409871070 /nfs/dbraw/zinc/87/10/70/409871070.db2.gz MBEOYWJIMDMMJS-WPRPVWTQSA-N 2 0 197.282 -0.549 10 0 ABAERP C[NH2+][C@@H](C)CNC(=O)[C@@H]1[NH2+]CC1(C)C 379976468 409871169 /nfs/dbraw/zinc/87/11/69/409871169.db2.gz DRSUVSIHWYPOFV-YUMQZZPRSA-N 2 0 199.298 -0.292 10 0 ABAERP CN(CCC[NH3+])C(=O)[C@@H]1CC[C@@H]([NH3+])C1 380064748 409871567 /nfs/dbraw/zinc/87/15/67/409871567.db2.gz BSNTXWRNVRIWCP-RKDXNWHRSA-N 2 0 199.298 -0.079 10 0 ABAERP CCC[C@H]([NH3+])C(=O)NC1CC[NH2+]CC1 380114249 409871768 /nfs/dbraw/zinc/87/17/68/409871768.db2.gz OZXZRNPWWOOBSX-VIFPVBQESA-N 2 0 199.298 -0.018 10 0 ABAERP C[C@H](CC[NH3+])NC(=O)[C@@H]1CC[C@@H]([NH3+])C1 380105864 409871809 /nfs/dbraw/zinc/87/18/09/409871809.db2.gz NCDNULRLIZBTTI-IWSPIJDZSA-N 2 0 199.298 -0.033 10 0 ABAERP CN(CCC[NH3+])C(=O)[C@@H]1CC[C@H]([NH3+])C1 380064740 409871823 /nfs/dbraw/zinc/87/18/23/409871823.db2.gz BSNTXWRNVRIWCP-BDAKNGLRSA-N 2 0 199.298 -0.079 10 0 ABAERP CN(CCC[NH3+])C(=O)[C@H]1CC[C@H]([NH3+])C1 380064746 409871903 /nfs/dbraw/zinc/87/19/03/409871903.db2.gz BSNTXWRNVRIWCP-IUCAKERBSA-N 2 0 199.298 -0.079 10 0 ABAERP CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@H]1CC[NH2+]C1 380090959 409872019 /nfs/dbraw/zinc/87/20/19/409872019.db2.gz IVUINNRWJUYRCW-XHNCKOQMSA-N 2 0 199.298 -0.162 10 0 ABAERP C[C@H](CC[NH3+])NC(=O)[C@H]1CC[C@@H]([NH3+])C1 380105862 409872041 /nfs/dbraw/zinc/87/20/41/409872041.db2.gz NCDNULRLIZBTTI-HRDYMLBCSA-N 2 0 199.298 -0.033 10 0 ABAERP CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@@H]1CC[NH2+]C1 380090957 409872082 /nfs/dbraw/zinc/87/20/82/409872082.db2.gz IVUINNRWJUYRCW-DJLDLDEBSA-N 2 0 199.298 -0.162 10 0 ABAERP C[NH2+]CCCC(=O)N1CCC[C@H]1C[NH3+] 380097732 409872115 /nfs/dbraw/zinc/87/21/15/409872115.db2.gz KTPYHUXXPRKWIX-VIFPVBQESA-N 2 0 199.298 -0.064 10 0 ABAERP C[C@H](CC[NH3+])NC(=O)[C@@H]1CC[C@H]([NH3+])C1 380105861 409872162 /nfs/dbraw/zinc/87/21/62/409872162.db2.gz NCDNULRLIZBTTI-HLTSFMKQSA-N 2 0 199.298 -0.033 10 0 ABAERP C[C@H](CC[NH3+])NC(=O)[C@H]1CC[C@H]([NH3+])C1 380105869 409872274 /nfs/dbraw/zinc/87/22/74/409872274.db2.gz NCDNULRLIZBTTI-VGMNWLOBSA-N 2 0 199.298 -0.033 10 0 ABAERP CN(CCC[NH3+])C(=O)[C@H]1CC[C@@H]([NH3+])C1 380064744 409872411 /nfs/dbraw/zinc/87/24/11/409872411.db2.gz BSNTXWRNVRIWCP-DTWKUNHWSA-N 2 0 199.298 -0.079 10 0 ABAERP C[NH2+]CCCNC(=O)[C@@H]1C[NH2+]C[C@H]1C 380191170 409873655 /nfs/dbraw/zinc/87/36/55/409873655.db2.gz HJPXHKNJBUBQSN-RKDXNWHRSA-N 2 0 199.298 -0.432 10 0 ABAERP C[NH2+][C@H](C)CNC(=O)[C@@H]1CCC[NH2+]C1 380171876 409874072 /nfs/dbraw/zinc/87/40/72/409874072.db2.gz HWDJUEXYLYENJN-RKDXNWHRSA-N 2 0 199.298 -0.290 10 0 ABAERP C[C@@H]([NH3+])CCNC(=O)[C@]1(C)CC[NH2+]C1 380233313 409874098 /nfs/dbraw/zinc/87/40/98/409874098.db2.gz LSZXFWHRQLABAH-PSASIEDQSA-N 2 0 199.298 -0.161 10 0 ABAERP CCC[C@H]([NH3+])C(=O)N[C@@H](C[NH3+])C1CC1 380254337 409874292 /nfs/dbraw/zinc/87/42/92/409874292.db2.gz PXPRKYFHCZFKFP-IUCAKERBSA-N 2 0 199.298 -0.033 10 0 ABAERP CCC[C@H]([NH3+])C(=O)N[C@H](C[NH3+])C1CC1 380254330 409874322 /nfs/dbraw/zinc/87/43/22/409874322.db2.gz PXPRKYFHCZFKFP-DTWKUNHWSA-N 2 0 199.298 -0.033 10 0 ABAERP C[NH2+][C@@H](C)CNC(=O)[C@@H]1CCC[NH2+]C1 380171874 409874399 /nfs/dbraw/zinc/87/43/99/409874399.db2.gz HWDJUEXYLYENJN-DTWKUNHWSA-N 2 0 199.298 -0.290 10 0 ABAERP C[C@H](C[NH3+])NC(=O)[C@@H]1CCC[C@H]1C[NH3+] 380283830 409874507 /nfs/dbraw/zinc/87/45/07/409874507.db2.gz ZNMOPKKIWMFSHB-HRDYMLBCSA-N 2 0 199.298 -0.175 10 0 ABAERP C[NH2+]CCC(=O)N[C@H]1CC[NH2+]C[C@H]1C 380274515 409874520 /nfs/dbraw/zinc/87/45/20/409874520.db2.gz XIOMTQROQBONOK-BDAKNGLRSA-N 2 0 199.298 -0.290 10 0 ABAERP CCCC[C@@H](C[NH3+])NC(=O)[C@H]1CC[NH2+]1 380215701 409874557 /nfs/dbraw/zinc/87/45/57/409874557.db2.gz IBHDKSRFLFMYTQ-DTWKUNHWSA-N 2 0 199.298 -0.018 10 0 ABAERP C[NH2+]CCNC(=O)[C@H]1CCC[C@H]1C[NH3+] 380215058 409874584 /nfs/dbraw/zinc/87/45/84/409874584.db2.gz HZBCDCLOVPQDDG-IUCAKERBSA-N 2 0 199.298 -0.303 10 0 ABAERP C[NH2+][C@@H](C)CNC(=O)[C@H]1CCC[NH2+]C1 380171875 409874644 /nfs/dbraw/zinc/87/46/44/409874644.db2.gz HWDJUEXYLYENJN-IUCAKERBSA-N 2 0 199.298 -0.290 10 0 ABAERP C[C@H]([NH3+])CC(=O)N[C@H]1CCC[C@@H]1C[NH3+] 380220236 409874700 /nfs/dbraw/zinc/87/47/00/409874700.db2.gz JBPMNALXHAYZDD-YIZRAAEISA-N 2 0 199.298 -0.033 10 0 ABAERP CCCC[C@H](C[NH3+])NC(=O)[C@H]1CC[NH2+]1 380215706 409874715 /nfs/dbraw/zinc/87/47/15/409874715.db2.gz IBHDKSRFLFMYTQ-RKDXNWHRSA-N 2 0 199.298 -0.018 10 0 ABAERP C[NH2+]CCC(=O)N[C@@H]1CC[NH2+]C[C@@H]1C 380274516 409874851 /nfs/dbraw/zinc/87/48/51/409874851.db2.gz XIOMTQROQBONOK-DTWKUNHWSA-N 2 0 199.298 -0.290 10 0 ABAERP C[C@H]([NH3+])CC(=O)N[C@@H]1CCC[C@@H]1C[NH3+] 380220209 409874899 /nfs/dbraw/zinc/87/48/99/409874899.db2.gz JBPMNALXHAYZDD-DJLDLDEBSA-N 2 0 199.298 -0.033 10 0 ABAERP C[C@H](C[NH3+])NC(=O)[C@H]1CCC[C@H]1C[NH3+] 380283835 409874924 /nfs/dbraw/zinc/87/49/24/409874924.db2.gz ZNMOPKKIWMFSHB-VGMNWLOBSA-N 2 0 199.298 -0.175 10 0 ABAERP C[C@@H]([NH3+])CCC(=O)NCC[NH2+]C1CC1 380224276 409875015 /nfs/dbraw/zinc/87/50/15/409875015.db2.gz JYIJMDSBKCSRRN-MRVPVSSYSA-N 2 0 199.298 -0.018 10 0 ABAERP C[C@H]([NH3+])CC(=O)N[C@@H]1CCC[C@H]1C[NH3+] 380220235 409875077 /nfs/dbraw/zinc/87/50/77/409875077.db2.gz JBPMNALXHAYZDD-XHNCKOQMSA-N 2 0 199.298 -0.033 10 0 ABAERP C[NH2+]CCNC(=O)[C@H]1CCC[C@@H]1C[NH3+] 380215055 409875135 /nfs/dbraw/zinc/87/51/35/409875135.db2.gz HZBCDCLOVPQDDG-BDAKNGLRSA-N 2 0 199.298 -0.303 10 0 ABAERP C[C@H]([NH3+])CC(=O)N[C@H]1CCC[C@H]1C[NH3+] 380219856 409875415 /nfs/dbraw/zinc/87/54/15/409875415.db2.gz JBPMNALXHAYZDD-CIUDSAMLSA-N 2 0 199.298 -0.033 10 0 ABAERP C[NH2+]CCNC(=O)[C@@H]1CCC[C@H]1C[NH3+] 380215056 409875445 /nfs/dbraw/zinc/87/54/45/409875445.db2.gz HZBCDCLOVPQDDG-DTWKUNHWSA-N 2 0 199.298 -0.303 10 0 ABAERP C[NH2+]CCC(=O)N[C@H]1CC[NH2+]C[C@@H]1C 380274517 409875531 /nfs/dbraw/zinc/87/55/31/409875531.db2.gz XIOMTQROQBONOK-IUCAKERBSA-N 2 0 199.298 -0.290 10 0 ABAERP [NH3+][C@H]1CCC[C@H]([NH2+][C@H]2CCNC2=O)C1 665299376 409876538 /nfs/dbraw/zinc/87/65/38/409876538.db2.gz MBBUVLUSTYOTBJ-CIUDSAMLSA-N 2 0 197.282 -0.266 10 0 ABAERP C[C@@H]1C[NH2+]C[C@H]1C(=O)NC[C@H](C)C[NH3+] 380250202 409875923 /nfs/dbraw/zinc/87/59/23/409875923.db2.gz PAOJXUUBDMEGDR-IWSPIJDZSA-N 2 0 199.298 -0.447 10 0 ABAERP C[NH2+]CCC(=O)N[C@@H]1CC[NH2+]C[C@H]1C 380274518 409875960 /nfs/dbraw/zinc/87/59/60/409875960.db2.gz XIOMTQROQBONOK-RKDXNWHRSA-N 2 0 199.298 -0.290 10 0 ABAERP 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CC1(C)O[C@H]2C[C@H]([NH3+])[C@@H]([NH3+])C[C@H]2O1 238190222 573901122 /nfs/dbraw/zinc/90/11/22/573901122.db2.gz RHGVSPNAVHNBQI-DKXJUACHSA-N 2 0 186.255 -0.045 10 0 ABAERP CC1(C)O[C@H]([NH3+])[C@@H](CC[NH3+])O1 238189355 573901242 /nfs/dbraw/zinc/90/12/42/573901242.db2.gz XUBSFAGHLUIETP-RITPCOANSA-N 2 0 160.217 -0.229 10 0 ABAERP COC(=O)C[C@@H](C[NH3+])N1CCCC1 257902685 573902642 /nfs/dbraw/zinc/90/26/42/573902642.db2.gz PBPXMNXEYNDHJY-QMMMGPOBSA-N 2 0 186.255 -0.027 10 0 ABAERP CC(C)[N@H+](C)C[C@H](O)COCC[NH3+] 393569724 573903175 /nfs/dbraw/zinc/90/31/75/573903175.db2.gz UUNXOFREVIQYBJ-VIFPVBQESA-N 2 0 190.287 -0.337 10 0 ABAERP CC[C@]1(C(=O)NC2C[NH2+]C2)CCC[NH2+]1 306521203 573913702 /nfs/dbraw/zinc/91/37/02/573913702.db2.gz KPZIHMQOHRJBCK-SNVBAGLBSA-N 2 0 197.282 -0.393 10 0 ABAERP C[NH+]1CCC([C@@H](C(N)=O)[NH+](C)C)CC1 259237030 573913966 /nfs/dbraw/zinc/91/39/66/573913966.db2.gz RBVFQCFCSLOYNW-VIFPVBQESA-N 2 0 199.298 -0.256 10 0 ABAERP CC(C)N[C@@]1(C[NH3+])CC[NH2+]C1 258457082 573914710 /nfs/dbraw/zinc/91/47/10/573914710.db2.gz GPIOWOJLCWFUGB-MRVPVSSYSA-N 2 0 157.261 -0.325 10 0 ABAERP COC(=O)C[C@]1([NH3+])CCN(C)[C@@H]1C 215482583 573915132 /nfs/dbraw/zinc/91/51/32/573915132.db2.gz ZEPILYAMWBDQPQ-VXNVDRBHSA-N 2 0 186.255 -0.029 10 0 ABAERP CC[C@@]1(C(=O)NC2C[NH2+]C2)CCC[NH2+]1 306521196 573915484 /nfs/dbraw/zinc/91/54/84/573915484.db2.gz KPZIHMQOHRJBCK-JTQLQIEISA-N 2 0 197.282 -0.393 10 0 ABAERP CN[C@H](C[NH3+])[C@H]1CCC[N@H+](C)C1 259011791 573927188 /nfs/dbraw/zinc/92/71/88/573927188.db2.gz HRRHDHQDZNOYEC-DTWKUNHWSA-N 2 0 171.288 -0.125 10 0 ABAERP CC1(C)O[C@H]2[C@@H](CC[NH3+])[NH2+]C[C@H]2O1 238188890 573926705 /nfs/dbraw/zinc/92/67/05/573926705.db2.gz SPLRHJXPTWADCG-PRJMDXOYSA-N 2 0 186.255 -0.173 10 0 ABAERP CC[C@@H](C[NH3+])C(=O)N[C@H]1CC[N@H+](C)C1 44805333 573934235 /nfs/dbraw/zinc/93/42/35/573934235.db2.gz CQDXBPWEIANAEA-IUCAKERBSA-N 2 0 199.298 -0.208 10 0 ABAERP CNC(=O)C[C@H]([NH3+])C1CC[NH+](C)CC1 259021601 573937689 /nfs/dbraw/zinc/93/76/89/573937689.db2.gz ITTXMZKRHQPVCP-VIFPVBQESA-N 2 0 199.298 -0.208 10 0 ABAERP CC1(C)O[C@H]2C[C@H]([NH3+])[C@H]([NH3+])C[C@H]2O1 238197658 573937916 /nfs/dbraw/zinc/93/79/16/573937916.db2.gz RHGVSPNAVHNBQI-KVFPUHGPSA-N 2 0 186.255 -0.045 10 0 ABAERP CC[NH2+]CC[C@H]1COCCN1 87510515 573937919 /nfs/dbraw/zinc/93/79/19/573937919.db2.gz NDXNRICRDQAABD-QMMMGPOBSA-N 2 0 158.245 -0.026 10 0 ABAERP C[NH2+]CCc1noc(CC[NH+](C)C)n1 257907061 573940557 /nfs/dbraw/zinc/94/05/57/573940557.db2.gz FASQSVNAGYFMKZ-UHFFFAOYSA-N 2 0 198.270 -0.064 10 0 ABAERP [NH3+]C[C@H](O)[C@H]1CCCCC[NH2+]1 84991646 573940612 /nfs/dbraw/zinc/94/06/12/573940612.db2.gz MSRMAIHQNOBJCR-SFYZADRCSA-N 2 0 158.245 -0.162 10 0 ABAERP [NH3+]CCN[C@@H]1CC[N@@H+]2CCC[C@H]12 123156265 573940836 /nfs/dbraw/zinc/94/08/36/573940836.db2.gz INPLQVNPQZPYDT-RKDXNWHRSA-N 2 0 169.272 -0.229 10 0 ABAERP C[NH2+]C[C@@H](O)[C@@H]1CCCC[NH2+]1 84991890 573941003 /nfs/dbraw/zinc/94/10/03/573941003.db2.gz BKNWRCHBBSCCNG-JGVFFNPUSA-N 2 0 158.245 -0.291 10 0 ABAERP C[C@H]1C[N@H+](CCC(N)=O)C[C@@]1(C)C[NH3+] 308468081 573941068 /nfs/dbraw/zinc/94/10/68/573941068.db2.gz HSIYDIGDZZNWGH-WCBMZHEXSA-N 2 0 199.298 -0.222 10 0 ABAERP [NH3+]C[C@H](O)[C@@H]1CCCCC[NH2+]1 84991648 573941074 /nfs/dbraw/zinc/94/10/74/573941074.db2.gz MSRMAIHQNOBJCR-YUMQZZPRSA-N 2 0 158.245 -0.162 10 0 ABAERP [NH3+]CCN[C@@H]1CC[N@@H+]2CCC[C@@H]12 123156505 573941075 /nfs/dbraw/zinc/94/10/75/573941075.db2.gz INPLQVNPQZPYDT-BDAKNGLRSA-N 2 0 169.272 -0.229 10 0 ABAERP C[C@@H]1C[N@H+](CCC(N)=O)C[C@@]1(C)C[NH3+] 308468076 573941126 /nfs/dbraw/zinc/94/11/26/573941126.db2.gz HSIYDIGDZZNWGH-PSASIEDQSA-N 2 0 199.298 -0.222 10 0 ABAERP [NH3+]C[C@@H](O)[C@@H]1CCC[NH2+]1 84991636 573941228 /nfs/dbraw/zinc/94/12/28/573941228.db2.gz HBQDNRCHOYCPCP-NTSWFWBYSA-N 2 0 130.191 -0.942 10 0 ABAERP C[N@@H+]1CC[C@H](N2C(=O)OC[C@H]2C[NH3+])C1 258184507 573941255 /nfs/dbraw/zinc/94/12/55/573941255.db2.gz OZAWLRDNJHKSEE-JGVFFNPUSA-N 2 0 199.254 -0.530 10 0 ABAERP CC[NH2+][C@@H](C)[C@@H](O)C[NH2+]C 84992196 573941272 /nfs/dbraw/zinc/94/12/72/573941272.db2.gz BGBPCKGRDJLDSN-BQBZGAKWSA-N 2 0 146.234 -0.435 10 0 ABAERP CC(C)([NH3+])CC[NH2+][C@H]1CCCNC1=O 308468381 573941336 /nfs/dbraw/zinc/94/13/36/573941336.db2.gz AQAUFWAZNXPFEP-QMMMGPOBSA-N 2 0 199.298 -0.018 10 0 ABAERP C[NH2+]C[C@@H](O)[C@H]1CCCC[NH2+]1 84991893 573941382 /nfs/dbraw/zinc/94/13/82/573941382.db2.gz BKNWRCHBBSCCNG-HTQZYQBOSA-N 2 0 158.245 -0.291 10 0 ABAERP C[N@@H+]1CC[C@H](N2C(=O)OC[C@@H]2C[NH3+])C1 258184515 573941517 /nfs/dbraw/zinc/94/15/17/573941517.db2.gz OZAWLRDNJHKSEE-YUMQZZPRSA-N 2 0 199.254 -0.530 10 0 ABAERP CC[NH2+][C@H](C)[C@H](O)C[NH3+] 84991703 573941630 /nfs/dbraw/zinc/94/16/30/573941630.db2.gz SJXMARPERNSYJM-PHDIDXHHSA-N 2 0 132.207 -0.696 10 0 ABAERP CC[NH2+][C@@H](C)[C@@H](O)C[NH3+] 84991705 573941782 /nfs/dbraw/zinc/94/17/82/573941782.db2.gz SJXMARPERNSYJM-WDSKDSINSA-N 2 0 132.207 -0.696 10 0 ABAERP [NH3+]C[C@@H](O)[C@@H]1CCCCC[NH2+]1 84991644 573941807 /nfs/dbraw/zinc/94/18/07/573941807.db2.gz MSRMAIHQNOBJCR-JGVFFNPUSA-N 2 0 158.245 -0.162 10 0 ABAERP CCC[NH2+]C[C@H](N)C[NH3+] 259026491 573947560 /nfs/dbraw/zinc/94/75/60/573947560.db2.gz SNCQARFAACWORQ-ZCFIWIBFSA-N 2 0 131.223 -0.728 10 0 ABAERP CN(C)C(=O)[C@H]([NH3+])C1CC[NH+](C)CC1 259025529 573947616 /nfs/dbraw/zinc/94/76/16/573947616.db2.gz JEPSJYXOEYXBFR-SECBINFHSA-N 2 0 199.298 -0.256 10 0 ABAERP NC(=[NH2+])CC[N@@H+]1CCC[C@@H]1CO 42432930 573948005 /nfs/dbraw/zinc/94/80/05/573948005.db2.gz GDURIQMPDDFCJV-SSDOTTSWSA-N 2 0 171.244 -0.231 10 0 ABAERP CC[C@H]([NH3+])C[NH2+]C[C@H](COC)OC 234026130 573948122 /nfs/dbraw/zinc/94/81/22/573948122.db2.gz JYQLSRIDLQLHLS-DTWKUNHWSA-N 2 0 190.287 -0.025 10 0 ABAERP C[C@H]1CC[C@H](C(N)=O)C[N@@H+]1CCC[NH3+] 42428150 573952052 /nfs/dbraw/zinc/95/20/52/573952052.db2.gz IMJPKRQRPWDQDT-IUCAKERBSA-N 2 0 199.298 -0.079 10 0 ABAERP C[NH2+]CN1CCC[N@H+](C)[C@H](C)C1=O 258187898 573952193 /nfs/dbraw/zinc/95/21/93/573952193.db2.gz PCBPUAUKEJWJCC-MRVPVSSYSA-N 2 0 185.271 -0.284 10 0 ABAERP C[C@H]1CC[C@@H](C(N)=O)C[N@@H+]1CCC[NH3+] 42428152 573952259 /nfs/dbraw/zinc/95/22/59/573952259.db2.gz IMJPKRQRPWDQDT-DTWKUNHWSA-N 2 0 199.298 -0.079 10 0 ABAERP C[C@@H]([NH2+]C[C@H]1CNC(=O)C1)C1C[NH2+]C1 686251484 573955448 /nfs/dbraw/zinc/95/54/48/573955448.db2.gz LPVOJTMTHBXLEX-SFYZADRCSA-N 2 0 197.282 -0.680 10 0 ABAERP C[C@H]([NH2+]C[C@@H]1CNC(=O)C1)C1C[NH2+]C1 686251482 573955497 /nfs/dbraw/zinc/95/54/97/573955497.db2.gz LPVOJTMTHBXLEX-JGVFFNPUSA-N 2 0 197.282 -0.680 10 0 ABAERP [NH3+][C@]12CC[NH2+]C[C@H]1C2 257912028 573955652 /nfs/dbraw/zinc/95/56/52/573955652.db2.gz AZIUWAXCUCOGRF-RITPCOANSA-N 2 0 112.176 -0.303 10 0 ABAERP [NH3+][C@@H]1CC[C@@](O)(CN[C@H]2CC[NH2+]C2)C1 257912335 573955666 /nfs/dbraw/zinc/95/56/66/573955666.db2.gz XCPJWCVESHDUAS-UTLUCORTSA-N 2 0 199.298 -0.820 10 0 ABAERP [NH3+][C@@H]1CC[C@@](O)(CN[C@@H]2CC[NH2+]C2)C1 257912329 573955770 /nfs/dbraw/zinc/95/57/70/573955770.db2.gz XCPJWCVESHDUAS-BBBLOLIVSA-N 2 0 199.298 -0.820 10 0 ABAERP C[C@@H]([NH2+]C[C@@H]1CNC(=O)C1)C1C[NH2+]C1 686251480 573955861 /nfs/dbraw/zinc/95/58/61/573955861.db2.gz LPVOJTMTHBXLEX-HTQZYQBOSA-N 2 0 197.282 -0.680 10 0 ABAERP [NH3+][C@@H]1CC[C@](O)(CN[C@@H]2CC[NH2+]C2)C1 257912333 573955910 /nfs/dbraw/zinc/95/59/10/573955910.db2.gz XCPJWCVESHDUAS-OPRDCNLKSA-N 2 0 199.298 -0.820 10 0 ABAERP CCOC1(CC[NH3+])C[NH2+]C1 259249644 573955916 /nfs/dbraw/zinc/95/59/16/573955916.db2.gz KYEDITJVWCIEQC-UHFFFAOYSA-N 2 0 144.218 -0.286 10 0 ABAERP COCC[N@H+](C[C@@H](O)C[NH3+])C1CC1 42518029 573963375 /nfs/dbraw/zinc/96/33/75/573963375.db2.gz BMXCWCDETCVBGQ-VIFPVBQESA-N 2 0 188.271 -0.583 10 0 ABAERP Cn1c2c(cc(C[NH3+])c1=O)C[NH2+]C2 257920027 573963413 /nfs/dbraw/zinc/96/34/13/573963413.db2.gz RHPYGFTUQCAZLM-UHFFFAOYSA-N 2 0 179.223 -0.553 10 0 ABAERP [NH3+]C[C@H](O)C[NH2+]Cc1cc[nH]c1 259250999 573963463 /nfs/dbraw/zinc/96/34/63/573963463.db2.gz YTIOIBBKZGUYGB-QMMMGPOBSA-N 2 0 169.228 -0.576 10 0 ABAERP [NH3+]C/C=C/C[N@@H+]1CCNC(=O)CC1 85055047 573963689 /nfs/dbraw/zinc/96/36/89/573963689.db2.gz KQUAWJVXUOYTET-OWOJBTEDSA-N 2 0 183.255 -0.677 10 0 ABAERP [NH3+]CCCC[NH2+]C1COC1 87597230 573965611 /nfs/dbraw/zinc/96/56/11/573965611.db2.gz MDQRJLSNRMACRI-UHFFFAOYSA-N 2 0 144.218 -0.286 10 0 ABAERP C[C@H](C[NH3+])CSC[C@@H]([NH3+])C(N)=O 127790195 573965620 /nfs/dbraw/zinc/96/56/20/573965620.db2.gz JAESKWLAMANTTI-PHDIDXHHSA-N 2 0 191.300 -0.873 10 0 ABAERP C[C@H](CC[NH3+])SC[C@H]([NH3+])C(N)=O 127790674 573965715 /nfs/dbraw/zinc/96/57/15/573965715.db2.gz UCWPSDOKCRVTBJ-RITPCOANSA-N 2 0 191.300 -0.731 10 0 ABAERP C[C@@H]([NH3+])CCSC[C@@H]([NH3+])C(N)=O 127789282 573965966 /nfs/dbraw/zinc/96/59/66/573965966.db2.gz IEHVPQFPJZRWNY-PHDIDXHHSA-N 2 0 191.300 -0.731 10 0 ABAERP [NH3+]C/C=C/CN1CC[NH2+]CC1 85054854 573966049 /nfs/dbraw/zinc/96/60/49/573966049.db2.gz AWZUNQYYAWCLIS-OWOJBTEDSA-N 2 0 155.245 -0.594 10 0 ABAERP [NH3+]C[C@](O)(C1CC1)[C@H]1CCC[NH2+]1 123302239 573984120 /nfs/dbraw/zinc/98/41/20/573984120.db2.gz ROMWBVYJEXUFDG-BDAKNGLRSA-N 2 0 170.256 -0.162 10 0 ABAERP [NH3+]C[C@](O)(C1CC1)[C@@H]1CCC[NH2+]1 123302459 573985236 /nfs/dbraw/zinc/98/52/36/573985236.db2.gz ROMWBVYJEXUFDG-IUCAKERBSA-N 2 0 170.256 -0.162 10 0 ABAERP [NH3+]C[C@@](O)(C1CC1)[C@H]1CCC[NH2+]1 123301783 573985327 /nfs/dbraw/zinc/98/53/27/573985327.db2.gz ROMWBVYJEXUFDG-RKDXNWHRSA-N 2 0 170.256 -0.162 10 0 ABAERP [NH3+]C1CC([NH2+]C[C@@H]2CCC(=O)N2)C1 87652000 573995297 /nfs/dbraw/zinc/99/52/97/573995297.db2.gz MXFJHQVSNQDELO-WTIBDHCWSA-N 2 0 183.255 -0.656 10 0 ABAERP CN1CCO[C@H](C[NH2+]C2CC([NH3+])C2)C1 87652136 573995305 /nfs/dbraw/zinc/99/53/05/573995305.db2.gz MRYCKMUIGOJNHM-UDNWOFFPSA-N 2 0 199.298 -0.604 10 0 ABAERP [NH3+]C1CC([NH2+]C2CC(O)C2)C1 87652116 573995335 /nfs/dbraw/zinc/99/53/35/573995335.db2.gz VYRJGIQVEGFYPM-UHFFFAOYSA-N 2 0 156.229 -0.411 10 0 ABAERP C[C@@H](O)C[NH2+]C1CC([NH3+])C1 87651339 573995423 /nfs/dbraw/zinc/99/54/23/573995423.db2.gz 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87651702 573995878 /nfs/dbraw/zinc/99/58/78/573995878.db2.gz ZKTYQYGIEKJBJY-AMDVSUOASA-N 2 0 186.255 -0.519 10 0 ABAERP [NH3+]CC(C[NH3+])[C@@H]1CC[NH2+]C1 258199261 574005723 /nfs/dbraw/zinc/00/57/23/574005723.db2.gz PNGLZRRUBZOCJC-ZCFIWIBFSA-N 3 0 143.234 -0.871 10 0 ABAERP C[N@@H+]1CC[C@H](C(=O)NC2C[NH2+]C2)C1 85255870 574020930 /nfs/dbraw/zinc/02/09/30/574020930.db2.gz NPCOKXFUPCZYLZ-ZETCQYMHSA-N 2 0 183.255 -0.974 10 0 ABAERP C[C@@]([NH3+])(CO)c1cc(N)ccn1 104513959 574023769 /nfs/dbraw/zinc/02/37/69/574023769.db2.gz SHNFTNHZTKUXAN-MRVPVSSYSA-N 2 0 167.212 -0.170 10 0 ABAERP [NH3+][C@H]1C[C@@H]([NH3+])C[C@@H]([NH3+])C1 104510453 574023850 /nfs/dbraw/zinc/02/38/50/574023850.db2.gz UYAUGHKQCCCFDK-KXGDERBTSA-N 3 0 129.207 -0.848 10 0 ABAERP C[C@H]([NH3+])CS[C@H]1C[NH2+]C[C@@H]1O 85310366 574032576 /nfs/dbraw/zinc/03/25/76/574032576.db2.gz DINQCBNPCUJDKZ-ACZMJKKPSA-N 2 0 176.285 -0.601 10 0 ABAERP CCN[C@]1(C[NH3+])CC[NH2+]C1 258468921 574032636 /nfs/dbraw/zinc/03/26/36/574032636.db2.gz HXFTYUORJKHMPE-ZETCQYMHSA-N 2 0 143.234 -0.713 10 0 ABAERP [NH3+]CCCS[C@@H]1C[NH2+]C[C@H]1O 85314565 574033101 /nfs/dbraw/zinc/03/31/01/574033101.db2.gz SJPRVAZOEMCDKS-RNFRBKRXSA-N 2 0 176.285 -0.599 10 0 ABAERP [NH3+]CCCS[C@H]1C[NH2+]C[C@@H]1O 85314566 574033197 /nfs/dbraw/zinc/03/31/97/574033197.db2.gz SJPRVAZOEMCDKS-BQBZGAKWSA-N 2 0 176.285 -0.599 10 0 ABAERP [NH3+]C1CC([NH2+][C@@H]2CCOC2)C1 87783893 574033216 /nfs/dbraw/zinc/03/32/16/574033216.db2.gz BOZGESOITLUTRU-ZUEIMRROSA-N 2 0 156.229 -0.145 10 0 ABAERP [NH3+]C1CC([NH2+][C@H]2CCOC2)C1 87783895 574033988 /nfs/dbraw/zinc/03/39/88/574033988.db2.gz BOZGESOITLUTRU-WTIBDHCWSA-N 2 0 156.229 -0.145 10 0 ABAERP [NH3+]CCCS[C@@H]1C[NH2+]C[C@@H]1O 85314564 574034325 /nfs/dbraw/zinc/03/43/25/574034325.db2.gz SJPRVAZOEMCDKS-NKWVEPMBSA-N 2 0 176.285 -0.599 10 0 ABAERP [NH3+]CCCS[C@H]1C[NH2+]C[C@H]1O 85314567 574034422 /nfs/dbraw/zinc/03/44/22/574034422.db2.gz SJPRVAZOEMCDKS-RQJHMYQMSA-N 2 0 176.285 -0.599 10 0 ABAERP CC[NH2+]CC(=O)NCC[C@@H]1CCC[NH2+]1 393610930 574040029 /nfs/dbraw/zinc/04/00/29/574040029.db2.gz GFVMERHBXYZRMD-VIFPVBQESA-N 2 0 199.298 -0.146 10 0 ABAERP NC(=[NH2+])SCCN1CC[NH+]=C1N 238595254 574039835 /nfs/dbraw/zinc/03/98/35/574039835.db2.gz ZSDNGBDCPOGSNA-UHFFFAOYSA-N 2 0 187.272 -0.547 10 0 ABAERP CC(C)([NH3+])CS[C@@H]1C[NH2+]C[C@@H]1O 85349540 574043951 /nfs/dbraw/zinc/04/39/51/574043951.db2.gz LOQPJRIMCWGMMZ-NKWVEPMBSA-N 2 0 190.312 -0.210 10 0 ABAERP CC(C)([NH3+])CS[C@H]1C[NH2+]C[C@H]1O 85349543 574044127 /nfs/dbraw/zinc/04/41/27/574044127.db2.gz LOQPJRIMCWGMMZ-RQJHMYQMSA-N 2 0 190.312 -0.210 10 0 ABAERP NC[C@H]([NH3+])CCC[NH3+] 112989292 574045067 /nfs/dbraw/zinc/04/50/67/574045067.db2.gz LWHMWTVYYKNHQA-RXMQYKEDSA-N 2 0 117.196 -0.989 10 0 ABAERP NNc1cc(N2CC[NH2+]CC2)nc[nH+]1 87880543 574048717 /nfs/dbraw/zinc/04/87/17/574048717.db2.gz XLYOQENYMYSTCG-UHFFFAOYSA-N 2 0 194.242 -0.828 10 0 ABAERP NNc1nc(N2CC[NH2+]CC2)cc[nH+]1 87880554 574048422 /nfs/dbraw/zinc/04/84/22/574048422.db2.gz GFMYGHCYWXQQER-UHFFFAOYSA-N 2 0 194.242 -0.828 10 0 ABAERP NNc1cccc(N2CC[NH2+]CC2)[nH+]1 87880534 574048623 /nfs/dbraw/zinc/04/86/23/574048623.db2.gz LJMKCTRVCNHQIU-UHFFFAOYSA-N 2 0 193.254 -0.223 10 0 ABAERP C[C@@H]1C[C@H]([C@H]2CNC(=O)C[NH2+]2)CC[NH2+]1 669378936 538444939 /nfs/dbraw/zinc/44/49/39/538444939.db2.gz PBDFTXCCOUFQBT-IWSPIJDZSA-N 2 0 197.282 -0.538 10 0 ABAERP [NH3+]C[C@@H]1[C@@H]2CC[C@H]([NH3+])[C@@H]21 669378303 538444943 /nfs/dbraw/zinc/44/49/43/538444943.db2.gz DNUJBFCLHQSPPD-VZFHVOOUSA-N 2 0 126.203 -0.072 10 0 ABAERP NC(=O)[C@H]1CC[N@@H+]1CC[C@@H]1CC[NH2+]C1 757146240 629697952 /nfs/dbraw/zinc/69/79/52/629697952.db2.gz POXZEHCPGIMHOV-DTWKUNHWSA-N 2 0 197.282 -0.454 10 0 ABAERP NC(=O)[C@@H]1CC[N@@H+]1CC[C@H]1CC[NH2+]C1 757146231 629699564 /nfs/dbraw/zinc/69/95/64/629699564.db2.gz POXZEHCPGIMHOV-BDAKNGLRSA-N 2 0 197.282 -0.454 10 0 ABAERP [NH3+][C@@H]1CC[C@H](C[N@@H+]2CCNC(=O)C2)C1 306405131 629700468 /nfs/dbraw/zinc/70/04/68/629700468.db2.gz VBKAZKFABHXKMV-DTWKUNHWSA-N 2 0 197.282 -0.454 10 0 ABAERP C1CC2(C[NH2+]C2)OC2(CCOCC2)[NH2+]1 757147935 629702092 /nfs/dbraw/zinc/70/20/92/629702092.db2.gz MVYDYPLBMOISSN-UHFFFAOYSA-N 2 0 198.266 -0.155 10 0 ABAERP C[C@@H](C[NH3+])NC(=O)[C@@H]1CC[C@@H]([NH3+])C1 306485489 629704352 /nfs/dbraw/zinc/70/43/52/629704352.db2.gz IKRPWCWQJXGZEK-XLPZGREQSA-N 2 0 185.271 -0.423 10 0 ABAERP CN1CC[C@]2(C1)[NH2+]CCC1(C[NH2+]C1)O2 757149052 629709826 /nfs/dbraw/zinc/70/98/26/629709826.db2.gz PIAZJNCDOYNAOQ-JTQLQIEISA-N 2 0 197.282 -0.630 10 0 ABAERP NC(=O)[C@H]1CC[N@@H+]1CCC1C[NH2+]C1 757156353 629716252 /nfs/dbraw/zinc/71/62/52/629716252.db2.gz KGGVNMJAGRCONR-MRVPVSSYSA-N 2 0 183.255 -0.845 10 0 ABAERP NC(=O)[C@H]1CC[N@@H+]1[C@@H]1CC[C@@H](C[NH3+])C1 757155106 629716350 /nfs/dbraw/zinc/71/63/50/629716350.db2.gz CVCAMBZHXWUXAL-IWSPIJDZSA-N 2 0 197.282 -0.327 10 0 ABAERP NC(=O)[C@@H]1CC[N@@H+]1C1CCC([NH3+])CC1 757155830 629716655 /nfs/dbraw/zinc/71/66/55/629716655.db2.gz HXQAFVXOFGGWSB-HACHORDNSA-N 2 0 197.282 -0.184 10 0 ABAERP NC(=O)[C@H]1CC[N@@H+]1C1CCC([NH3+])CC1 757155823 629717131 /nfs/dbraw/zinc/71/71/31/629717131.db2.gz HXQAFVXOFGGWSB-AMDVSUOASA-N 2 0 197.282 -0.184 10 0 ABAERP NC(=O)[C@@H]1CC[N@@H+]1CCC1C[NH2+]C1 757156354 629717329 /nfs/dbraw/zinc/71/73/29/629717329.db2.gz KGGVNMJAGRCONR-QMMMGPOBSA-N 2 0 183.255 -0.845 10 0 ABAERP NC(=O)[C@H]1CC[N@@H+]1[C@H]1CC[C@@H](C[NH3+])C1 757155105 629717368 /nfs/dbraw/zinc/71/73/68/629717368.db2.gz CVCAMBZHXWUXAL-HRDYMLBCSA-N 2 0 197.282 -0.327 10 0 ABAERP NC(=O)[C@@H]1CC[N@@H+]1[C@@H]1CC[C@@H](C[NH3+])C1 757155104 629721223 /nfs/dbraw/zinc/72/12/23/629721223.db2.gz CVCAMBZHXWUXAL-HLTSFMKQSA-N 2 0 197.282 -0.327 10 0 ABAERP C[C@@H](C[NH3+])NC(=O)[C@@H]1CCC[NH2+]C1 307132512 629746481 /nfs/dbraw/zinc/74/64/81/629746481.db2.gz HUNTXUMTFNNJML-JGVFFNPUSA-N 2 0 185.271 -0.551 10 0 ABAERP C[C@@H](C[NH3+])NC(=O)[C@@H]1CCC[NH2+][C@@H]1C 307590051 629785667 /nfs/dbraw/zinc/78/56/67/629785667.db2.gz BJYOUNIRRJZUET-DJLDLDEBSA-N 2 0 199.298 -0.162 10 0 ABAERP C[C@@H](C[NH3+])NC(=O)C1CCC([NH3+])CC1 307674428 629800479 /nfs/dbraw/zinc/80/04/79/629800479.db2.gz CMQSGFQASMDVNN-UEJVZZJDSA-N 2 0 199.298 -0.033 10 0 ABAERP C[C@H](CNC(=O)[C@@H]1C[C@@H]1[NH3+])[NH+](C)C 50464316 629818575 /nfs/dbraw/zinc/81/85/75/629818575.db2.gz FKCMCRJDQBKEPQ-PRJMDXOYSA-N 2 0 185.271 -0.600 10 0 ABAERP C[N@@H+]1CC[C@@H](CNC(=O)[C@@H]2C[C@@H]2[NH3+])C1 50459353 629819461 /nfs/dbraw/zinc/81/94/61/629819461.db2.gz BMDYANHVUQEHHD-YIZRAAEISA-N 2 0 197.282 -0.599 10 0 ABAERP C[N@@H+]1CCC[C@@H](NC(=O)[C@@H]2C[C@@H]2[NH3+])C1 50464488 629819655 /nfs/dbraw/zinc/81/96/55/629819655.db2.gz QPUAIVCSASJXIG-HLTSFMKQSA-N 2 0 197.282 -0.456 10 0 ABAERP C[N@@H+]1CC[C@H](CNC(=O)[C@@H]2C[C@@H]2[NH3+])C1 50459351 629819745 /nfs/dbraw/zinc/81/97/45/629819745.db2.gz BMDYANHVUQEHHD-HLTSFMKQSA-N 2 0 197.282 -0.599 10 0 ABAERP C[NH+](C)CCNC(=O)[C@@H]1C[C@@H]1[NH3+] 50456227 629819812 /nfs/dbraw/zinc/81/98/12/629819812.db2.gz DDADYTHVJONLAZ-RQJHMYQMSA-N 2 0 171.244 -0.989 10 0 ABAERP C[NH+](C)CCCNC(=O)[C@@H]1C[C@@H]1[NH3+] 50456713 629820476 /nfs/dbraw/zinc/82/04/76/629820476.db2.gz GEZLEMQGHKTQLG-SFYZADRCSA-N 2 0 185.271 -0.599 10 0 ABAERP C[C@@H](CNC(=O)[C@@H]1C[C@@H]1[NH3+])[NH+](C)C 50464314 629820532 /nfs/dbraw/zinc/82/05/32/629820532.db2.gz FKCMCRJDQBKEPQ-RNJXMRFFSA-N 2 0 185.271 -0.600 10 0 ABAERP C[N@@H+]1CCC[C@H](NC(=O)[C@@H]2C[C@@H]2[NH3+])C1 50464486 629820619 /nfs/dbraw/zinc/82/06/19/629820619.db2.gz QPUAIVCSASJXIG-YIZRAAEISA-N 2 0 197.282 -0.456 10 0 ABAERP CC[NH2+]CC(=O)NC[C@H](C)[NH2+]C 308355603 629860095 /nfs/dbraw/zinc/86/00/95/629860095.db2.gz AXRUDRXSCPYZCI-ZETCQYMHSA-N 2 0 173.260 -0.680 10 0 ABAERP CC[NH2+]CC(=O)NC[C@@H](C)[NH2+]C 308355602 629860912 /nfs/dbraw/zinc/86/09/12/629860912.db2.gz AXRUDRXSCPYZCI-SSDOTTSWSA-N 2 0 173.260 -0.680 10 0 ABAERP CC[NH2+]CC(=O)N[C@H]1CCC[NH2+][C@@H]1C 308891719 629880556 /nfs/dbraw/zinc/88/05/56/629880556.db2.gz XDXLKVKXCMSOGE-BDAKNGLRSA-N 2 0 199.298 -0.147 10 0 ABAERP C[C@@H]1[NH2+]CCN(CC[NH3+])[C@H]1C 199621811 629904721 /nfs/dbraw/zinc/90/47/21/629904721.db2.gz MFDDGFXRCQSQHA-YUMQZZPRSA-N 2 0 157.261 -0.373 10 0 ABAERP C[C@H]1[C@@H](C)[NH2+]CCN1CC[NH3+] 199621798 629908425 /nfs/dbraw/zinc/90/84/25/629908425.db2.gz MFDDGFXRCQSQHA-SFYZADRCSA-N 2 0 157.261 -0.373 10 0 ABAERP CC[N@H+](C)C[C@H](O)Cn1cc[nH+]c1N 702431172 629951874 /nfs/dbraw/zinc/95/18/74/629951874.db2.gz ORIFOJHCPYNGAY-QMMMGPOBSA-N 2 0 198.270 -0.222 10 0 ABAERP CC[N@H+](C)C[C@@H](O)Cn1cc[nH+]c1N 702431167 629954630 /nfs/dbraw/zinc/95/46/30/629954630.db2.gz ORIFOJHCPYNGAY-MRVPVSSYSA-N 2 0 198.270 -0.222 10 0 ABAERP C[NH+](C)[C@H]1CCN(C(=O)C2C[NH2+]C2)C1 84412041 522102365 /nfs/dbraw/zinc/10/23/65/522102365.db2.gz YPGUSVFFQJAZHE-VIFPVBQESA-N 2 0 197.282 -0.632 10 0 ABAERP [NH3+]CCCN[C@@H]1[C@H]2C[C@@H]3C[NH2+][C@@H]1[C@H]3C2 328467614 630016312 /nfs/dbraw/zinc/01/63/12/630016312.db2.gz XXOJEKGBDSVXCY-OGBGREFGSA-N 2 0 195.310 -0.079 10 0 ABAERP [NH3+]CCCN[C@@H]1[C@@H]2C[C@@H]3[C@@H]1[NH2+]C[C@@H]3C2 328467613 630016645 /nfs/dbraw/zinc/01/66/45/630016645.db2.gz XXOJEKGBDSVXCY-MFDAYCCISA-N 2 0 195.310 -0.079 10 0 ABAERP [NH3+]CCCN[C@@H]1[C@@H]2C[C@H]3[C@H](C[NH2+][C@H]31)C2 328467612 630017936 /nfs/dbraw/zinc/01/79/36/630017936.db2.gz XXOJEKGBDSVXCY-LADJIXMOSA-N 2 0 195.310 -0.079 10 0 ABAERP CC[NH2+]CC(=O)N1CC[C@H]([NH3+])[C@H]1C 308648154 630019681 /nfs/dbraw/zinc/01/96/81/630019681.db2.gz IVSOYRLHRIEJND-SFYZADRCSA-N 2 0 185.271 -0.456 10 0 ABAERP CC[NH2+]CC(=O)N1CC[C@H]([NH3+])[C@@H]1C 308648155 630021544 /nfs/dbraw/zinc/02/15/44/630021544.db2.gz IVSOYRLHRIEJND-YUMQZZPRSA-N 2 0 185.271 -0.456 10 0 ABAERP CC[NH2+]CC(=O)N[C@H]1CC[NH2+]C[C@@H]1C 308872900 630022892 /nfs/dbraw/zinc/02/28/92/630022892.db2.gz LOCGQZHVFDUDHB-IUCAKERBSA-N 2 0 199.298 -0.290 10 0 ABAERP CC[NH2+]CC(=O)N[C@H]1CC[NH2+]C[C@H]1C 308872896 630023657 /nfs/dbraw/zinc/02/36/57/630023657.db2.gz 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573235458 /nfs/dbraw/zinc/23/54/58/573235458.db2.gz KTAGTBFFELFCQT-JGVFFNPUSA-N 2 0 157.261 -0.515 10 0 ABAERP CCCC[NH2+]C[C@H](N)C[NH3+] 259041964 573235755 /nfs/dbraw/zinc/23/57/55/573235755.db2.gz UZDKIUQTMIQSRJ-SSDOTTSWSA-N 2 0 145.250 -0.338 10 0 ABAERP C[NH2+]C[C@]12CCOC[C@H]1C[NH2+]C2 715716951 573235764 /nfs/dbraw/zinc/23/57/64/573235764.db2.gz UWGBHNYBNPEHTL-BDAKNGLRSA-N 2 0 170.256 -0.168 10 0 ABAERP CN[C@@H](C[NH3+])[C@@H]1CC[N@H+](C)C1 259041922 573238848 /nfs/dbraw/zinc/23/88/48/573238848.db2.gz KTAGTBFFELFCQT-SFYZADRCSA-N 2 0 157.261 -0.515 10 0 ABAERP C[N@@H+]1CC[C@@H](N2C[C@@H](C[NH3+])OC2=O)C1 259041259 573238869 /nfs/dbraw/zinc/23/88/69/573238869.db2.gz FQTBGPYCFPARHN-HTQZYQBOSA-N 2 0 199.254 -0.530 10 0 ABAERP C[NH2+]C[C@@]1(O)CCC[NH2+]CC1 258604180 573238918 /nfs/dbraw/zinc/23/89/18/573238918.db2.gz VEIILBSKUMFMQC-MRVPVSSYSA-N 2 0 158.245 -0.290 10 0 ABAERP C[C@@H](C[NH3+])C[NH2+][C@@H]1CCN(C)C1=O 308323535 573239002 /nfs/dbraw/zinc/23/90/02/573239002.db2.gz 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573249440 /nfs/dbraw/zinc/24/94/40/573249440.db2.gz LITMOTGMHHPLPF-SFYZADRCSA-N 2 0 157.261 -0.386 10 0 ABAERP CN1CC[N@@H+]2CC[C@@H](CC[NH3+])[C@@H]2C1 238317373 573249555 /nfs/dbraw/zinc/24/95/55/573249555.db2.gz BTUXRZVCAQVHPR-ZJUUUORDSA-N 2 0 183.299 -0.029 10 0 ABAERP CC[C@H]1NC[C@@H]2N[C@H](CC)NC[C@@H]2N1 238317837 573253737 /nfs/dbraw/zinc/25/37/37/573253737.db2.gz XJVKVDOHNFXZGT-AATLWQCWSA-N 2 0 198.314 -0.419 10 0 ABAERP C[N@@H+]1CC[C@@H](C(=O)C2(C[NH3+])COC2)C1 259054224 573256871 /nfs/dbraw/zinc/25/68/71/573256871.db2.gz FDRRUBWOMXPYDS-MRVPVSSYSA-N 2 0 198.266 -0.518 10 0 ABAERP C[N@@H+]1C[C@@H]2[C@@H](N)[NH+]=C(N)N[C@H]2C1(C)C 105308330 573256886 /nfs/dbraw/zinc/25/68/86/573256886.db2.gz KDNBZCWCBFGCLL-XVMARJQXSA-N 2 0 197.286 -0.892 10 0 ABAERP CC(C)CN(C)C(=[NH2+])NC(N)=[NH2+] 116322977 573256890 /nfs/dbraw/zinc/25/68/90/573256890.db2.gz MDPSJYAKFHGYNQ-UHFFFAOYSA-N 2 0 171.248 -0.008 10 0 ABAERP CC(C)[NH2+]C[C@H](N)C[NH3+] 259053927 573257048 /nfs/dbraw/zinc/25/70/48/573257048.db2.gz VXUTZIYHRAXYRC-ZCFIWIBFSA-N 2 0 131.223 -0.730 10 0 ABAERP CC[NH2+]CCNC(=O)[C@@H](C)C1C[NH2+]C1 308854493 573261344 /nfs/dbraw/zinc/26/13/44/573261344.db2.gz KTPKDFYNMZOTQU-QMMMGPOBSA-N 2 0 199.298 -0.432 10 0 ABAERP C[C@@H]([NH2+][C@@H]1CCOC1)C1C[NH2+]C1 686243992 573261472 /nfs/dbraw/zinc/26/14/72/573261472.db2.gz XHXNRCKFKVRYRB-VXNVDRBHSA-N 2 0 170.256 -0.027 10 0 ABAERP [NH3+][C@@H]1CC[NH2+]C[C@@H]1CCO 259063942 573269228 /nfs/dbraw/zinc/26/92/28/573269228.db2.gz BPPQGNCMEJZLIM-NKWVEPMBSA-N 2 0 144.218 -0.694 10 0 ABAERP C[C@](O)(C[NH3+])C[N@@H+]1CCCOCC1 82906767 573270229 /nfs/dbraw/zinc/27/02/29/573270229.db2.gz OPBYLFLEZGGXDT-VIFPVBQESA-N 2 0 188.271 -0.582 10 0 ABAERP C[C@@H]1CO[C@@H]([C@@H]2CC[NH2+]C2)N1 258272521 573270737 /nfs/dbraw/zinc/27/07/37/573270737.db2.gz BHZSSGVHRHXBKW-PRJMDXOYSA-N 2 0 156.229 -0.070 10 0 ABAERP C[NH2+]C[C@@H](C[NH3+])[C@H]1CC[NH2+]C1 258274315 573270801 /nfs/dbraw/zinc/27/08/01/573270801.db2.gz 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C[C@H]1C[C@@H](N[C@@H]2C[C@H]2[NH3+])CC[NH2+]1 1246264780 765227750 /nfs/dbraw/zinc/22/77/50/765227750.db2.gz LNHKRQMTUQPPQA-RBXMUDONSA-N 2 0 169.272 -0.184 10 0 ABAERP C[C@H]([NH3+])CC[NH2+][C@@H]1CNC(=O)C1 1246305178 765236824 /nfs/dbraw/zinc/23/68/24/765236824.db2.gz NQDCVSFHUMZDTO-BQBZGAKWSA-N 2 0 171.244 -0.798 10 0 ABAERP C[C@H]([NH3+])CC[NH2+][C@H]1CNC(=O)C1 1246305213 765241131 /nfs/dbraw/zinc/24/11/31/765241131.db2.gz NQDCVSFHUMZDTO-NKWVEPMBSA-N 2 0 171.244 -0.798 10 0 ABAERP C[C@H]([NH3+])CC[NH2+][C@H]1CCNC(=O)C1 1246307299 765241905 /nfs/dbraw/zinc/24/19/05/765241905.db2.gz WAWCVPXKUDGMCU-YUMQZZPRSA-N 2 0 185.271 -0.408 10 0 ABAERP C[C@H]([NH3+])CC[NH2+][C@@H]1CCNC(=O)C1 1246307297 765242623 /nfs/dbraw/zinc/24/26/23/765242623.db2.gz WAWCVPXKUDGMCU-JGVFFNPUSA-N 2 0 185.271 -0.408 10 0 ABAERP CC[C@H]([NH3+])C[NH2+][C@@H]1CCNC(=O)C1 1246319345 765244855 /nfs/dbraw/zinc/24/48/55/765244855.db2.gz VLZCRMBCRSLMAZ-JGVFFNPUSA-N 2 0 185.271 -0.408 10 0 ABAERP CC[C@@H]([NH3+])C[NH2+][C@H]1CCNC(=O)C1 1246319346 765247025 /nfs/dbraw/zinc/24/70/25/765247025.db2.gz VLZCRMBCRSLMAZ-SFYZADRCSA-N 2 0 185.271 -0.408 10 0 ABAERP CC[C@@H]([NH3+])C[NH2+][C@@H]1CCNC(=O)C1 1246319344 765250016 /nfs/dbraw/zinc/25/00/16/765250016.db2.gz VLZCRMBCRSLMAZ-HTQZYQBOSA-N 2 0 185.271 -0.408 10 0 ABAERP CC[C@H]([NH3+])C[NH2+][C@H]1CCNC(=O)C1 1246319347 765251691 /nfs/dbraw/zinc/25/16/91/765251691.db2.gz VLZCRMBCRSLMAZ-YUMQZZPRSA-N 2 0 185.271 -0.408 10 0 ABAERP C[C@@]1([NH3+])CC[N@@H+]([C@@H]2CCNC(=O)C2)C1 1246535441 765278082 /nfs/dbraw/zinc/27/80/82/765278082.db2.gz LSWPYDGJOUBXOO-PSASIEDQSA-N 2 0 197.282 -0.312 10 0 ABAERP C[C@]1([NH3+])CC[N@@H+]([C@@H]2CCNC(=O)C2)C1 1246535442 765279794 /nfs/dbraw/zinc/27/97/94/765279794.db2.gz LSWPYDGJOUBXOO-SCZZXKLOSA-N 2 0 197.282 -0.312 10 0 ABAERP C[C@@]1([NH3+])CC[N@@H+]([C@H]2CCNC(=O)C2)C1 1246535443 765282572 /nfs/dbraw/zinc/28/25/72/765282572.db2.gz LSWPYDGJOUBXOO-WCBMZHEXSA-N 2 0 197.282 -0.312 10 0 ABAERP C[C@]1([NH3+])CC[N@@H+]([C@H]2CCNC(=O)C2)C1 1246535444 765283084 /nfs/dbraw/zinc/28/30/84/765283084.db2.gz LSWPYDGJOUBXOO-WPRPVWTQSA-N 2 0 197.282 -0.312 10 0 ABAERP C[C@@H]1CN([C@@H]2CC[NH2+]C2)C[C@H]1[NH3+] 1246561306 765293438 /nfs/dbraw/zinc/29/34/38/765293438.db2.gz JXBCAPCLSIWUCC-IWSPIJDZSA-N 2 0 169.272 -0.373 10 0 ABAERP C[C@@H]1CN([C@H]2CC[NH2+]C2)C[C@H]1[NH3+] 1246561296 765295516 /nfs/dbraw/zinc/29/55/16/765295516.db2.gz JXBCAPCLSIWUCC-HRDYMLBCSA-N 2 0 169.272 -0.373 10 0 ABAERP [NH3+]CCC[NH2+]CCC[C@H]([NH3+])C(=O)[O-] 3647964 560189118 /nfs/dbraw/zinc/18/91/18/560189118.db2.gz PUDIBYZCMYMCQI-ZETCQYMHSA-N 2 0 189.259 -0.883 10 0 in-vitro ABAERP CC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+] 6363629 560205596 /nfs/dbraw/zinc/20/55/96/560205596.db2.gz GCCQNSQKSSOQIR-LURJTMIESA-N 2 0 172.232 -0.834 10 0 in-vitro ABAERP