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)CCN1CCCC12C[NH2+]C2 757133425 582458962 /nfs/dbraw/zinc/45/89/62/582458962.db2.gz IFAOHTILVZKFRX-UHFFFAOYSA-N 2 0 183.299 -0.014 10 0 ABAERP CC[C@H](CC[NH3+])N1CC[C@H]1C(N)=O 757150401 582466153 /nfs/dbraw/zinc/46/61/53/582466153.db2.gz WFVJECKXHQJIJW-SFYZADRCSA-N 2 0 185.271 -0.327 10 0 ABAERP CC[C@@H](CC[NH3+])N1CC[C@@H]1C(N)=O 757150394 582466284 /nfs/dbraw/zinc/46/62/84/582466284.db2.gz WFVJECKXHQJIJW-JGVFFNPUSA-N 2 0 185.271 -0.327 10 0 ABAERP NC(=O)[C@@H]1CC[N@@H+]1CC1CC([NH3+])C1 757140816 582461944 /nfs/dbraw/zinc/46/19/44/582461944.db2.gz BKKKQCPKQDRZLT-RRQHEKLDSA-N 2 0 183.255 -0.717 10 0 ABAERP NC(=O)[C@H]1CC[N@@H+]1CCCC[NH3+] 757141050 582462025 /nfs/dbraw/zinc/46/20/25/582462025.db2.gz CZELRNKMUKSXFM-SSDOTTSWSA-N 2 0 171.244 -0.715 10 0 ABAERP 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 582464367 /nfs/dbraw/zinc/46/43/67/582464367.db2.gz JONDDDKSRVRNJL-HTQZYQBOSA-N 2 0 185.271 -0.327 10 0 ABAERP NC(=O)[C@H]1CC[N@@H+]1C[C@H]1CC[C@@H]([NH3+])C1 757145379 582464377 /nfs/dbraw/zinc/46/43/77/582464377.db2.gz LJANKXKAMRTBSZ-DJLDLDEBSA-N 2 0 197.282 -0.327 10 0 ABAERP NC(=O)[C@@H]1CC[N@@H+]1C[C@@H]1CC[C@@H]([NH3+])C1 757145383 582464392 /nfs/dbraw/zinc/46/43/92/582464392.db2.gz LJANKXKAMRTBSZ-HLTSFMKQSA-N 2 0 197.282 -0.327 10 0 ABAERP C[C@H](CCC[NH3+])[N@@H+]1CC[C@H]1C(N)=O 757144872 582464555 /nfs/dbraw/zinc/46/45/55/582464555.db2.gz JONDDDKSRVRNJL-SFYZADRCSA-N 2 0 185.271 -0.327 10 0 ABAERP NC(=O)[C@@H]1CC[N@@H+]1C[C@H]1CC[C@H]([NH3+])C1 757145369 582464563 /nfs/dbraw/zinc/46/45/63/582464563.db2.gz LJANKXKAMRTBSZ-CIUDSAMLSA-N 2 0 197.282 -0.327 10 0 ABAERP C[C@@H](CCC[NH3+])[N@@H+]1CC[C@@H]1C(N)=O 757144858 582464803 /nfs/dbraw/zinc/46/48/03/582464803.db2.gz JONDDDKSRVRNJL-JGVFFNPUSA-N 2 0 185.271 -0.327 10 0 ABAERP C[C@@H](CCC[NH3+])[N@@H+]1CC[C@H]1C(N)=O 757144882 582464816 /nfs/dbraw/zinc/46/48/16/582464816.db2.gz JONDDDKSRVRNJL-YUMQZZPRSA-N 2 0 185.271 -0.327 10 0 ABAERP NC(=O)[C@H]1CC[N@@H+]1CC[C@H]1CC[NH2+]C1 757146257 582465060 /nfs/dbraw/zinc/46/50/60/582465060.db2.gz POXZEHCPGIMHOV-RKDXNWHRSA-N 2 0 197.282 -0.454 10 0 ABAERP NC(=O)[C@@H]1CC[N@@H+]1CC[C@@H]1CC[NH2+]C1 757146254 582465101 /nfs/dbraw/zinc/46/51/01/582465101.db2.gz POXZEHCPGIMHOV-IUCAKERBSA-N 2 0 197.282 -0.454 10 0 ABAERP NC(=O)[C@H]1CC[N@@H+]1C[C@@H]1[C@H]2C[NH2+]C[C@H]21 757148050 582465261 /nfs/dbraw/zinc/46/52/61/582465261.db2.gz WFONMIBOWZIYHD-RYPBNFRJSA-N 2 0 195.266 -0.989 10 0 ABAERP NC(=O)[C@@H]1CC[N@@H+]1C[C@@H]1[C@H]2C[NH2+]C[C@H]21 757148049 582465264 /nfs/dbraw/zinc/46/52/64/582465264.db2.gz WFONMIBOWZIYHD-KDXUFGMBSA-N 2 0 195.266 -0.989 10 0 ABAERP CC[C@@H](CC[NH3+])N1CC[C@H]1C(N)=O 757150407 582466031 /nfs/dbraw/zinc/46/60/31/582466031.db2.gz WFVJECKXHQJIJW-YUMQZZPRSA-N 2 0 185.271 -0.327 10 0 ABAERP CC[C@H](CC[NH3+])N1CC[C@@H]1C(N)=O 757150387 582466131 /nfs/dbraw/zinc/46/61/31/582466131.db2.gz WFVJECKXHQJIJW-HTQZYQBOSA-N 2 0 185.271 -0.327 10 0 ABAERP CN1CC[C@@]2(C1)[NH2+]CCC1(C[NH2+]C1)O2 757149060 582466402 /nfs/dbraw/zinc/46/64/02/582466402.db2.gz PIAZJNCDOYNAOQ-SNVBAGLBSA-N 2 0 197.282 -0.630 10 0 ABAERP C[C@H](CC[NH3+])N1CC[C@@H]1C(N)=O 757151249 582466568 /nfs/dbraw/zinc/46/65/68/582466568.db2.gz XJOFZFLWKGGPMO-RNFRBKRXSA-N 2 0 171.244 -0.717 10 0 ABAERP C[C@@H](CC[NH3+])N1CC[C@@H]1C(N)=O 757151231 582466882 /nfs/dbraw/zinc/46/68/82/582466882.db2.gz XJOFZFLWKGGPMO-NKWVEPMBSA-N 2 0 171.244 -0.717 10 0 ABAERP C[C@H](CC[NH3+])N1CC[C@H]1C(N)=O 757151262 582466928 /nfs/dbraw/zinc/46/69/28/582466928.db2.gz XJOFZFLWKGGPMO-RQJHMYQMSA-N 2 0 171.244 -0.717 10 0 ABAERP C[C@@H](CC[NH3+])N1CC[C@H]1C(N)=O 757151216 582466993 /nfs/dbraw/zinc/46/69/93/582466993.db2.gz XJOFZFLWKGGPMO-BQBZGAKWSA-N 2 0 171.244 -0.717 10 0 ABAERP C1COC[C@]2(C1)[NH2+]CCC1(C[NH2+]C1)O2 757153597 582467505 /nfs/dbraw/zinc/46/75/05/582467505.db2.gz YANLUXWJBRFMJH-SNVBAGLBSA-N 2 0 198.266 -0.155 10 0 ABAERP C1COC[C@@]2(C1)[NH2+]CCC1(C[NH2+]C1)O2 757153595 582467777 /nfs/dbraw/zinc/46/77/77/582467777.db2.gz YANLUXWJBRFMJH-JTQLQIEISA-N 2 0 198.266 -0.155 10 0 ABAERP NC(=O)[C@@H]1CCN1[C@@H]1CCC[NH2+]CC1 757163456 582468079 /nfs/dbraw/zinc/46/80/79/582468079.db2.gz ZWUDMZORIVDQDX-BDAKNGLRSA-N 2 0 197.282 -0.312 10 0 ABAERP NC(=O)[C@H]1CCN1[C@H]1CCC[NH2+]CC1 757163462 582468112 /nfs/dbraw/zinc/46/81/12/582468112.db2.gz ZWUDMZORIVDQDX-DTWKUNHWSA-N 2 0 197.282 -0.312 10 0 ABAERP NC(=O)[C@H]1CCN1C/C=C/C[NH3+] 757163496 582468170 /nfs/dbraw/zinc/46/81/70/582468170.db2.gz ZYFHNNDCFKTEMU-QOHHWTFISA-N 2 0 169.228 -0.939 10 0 ABAERP NC(=O)[C@@H]1CCN1[C@H]1CCC[NH2+]CC1 757163466 582468492 /nfs/dbraw/zinc/46/84/92/582468492.db2.gz ZWUDMZORIVDQDX-IUCAKERBSA-N 2 0 197.282 -0.312 10 0 ABAERP NC(=O)[C@@H]1CCN1C/C=C/C[NH3+] 757163485 582468531 /nfs/dbraw/zinc/46/85/31/582468531.db2.gz ZYFHNNDCFKTEMU-HIXXPVPXSA-N 2 0 169.228 -0.939 10 0 ABAERP NC(=O)[C@H]1CCN1[C@@H]1CCC[NH2+]CC1 757163476 582468590 /nfs/dbraw/zinc/46/85/90/582468590.db2.gz ZWUDMZORIVDQDX-RKDXNWHRSA-N 2 0 197.282 -0.312 10 0 ABAERP C1Cc2n[nH]c(C3C[NH2+]C3)c2C[NH2+]1 757168414 582470010 /nfs/dbraw/zinc/47/00/10/582470010.db2.gz DOHYCMCXDNBDJD-UHFFFAOYSA-N 2 0 178.239 -0.258 10 0 ABAERP [NH3+][C@@H]1C[C@H](O)[C@]12CCC[NH2+]C2 757168776 582470189 /nfs/dbraw/zinc/47/01/89/582470189.db2.gz NFDKSRCPBGJLAZ-CSMHCCOUSA-N 2 0 156.229 -0.552 10 0 ABAERP [NH3+][C@@H]1C[C@H](O)[C@@]12CCC[NH2+]C2 757168778 582470235 /nfs/dbraw/zinc/47/02/35/582470235.db2.gz NFDKSRCPBGJLAZ-GJMOJQLCSA-N 2 0 156.229 -0.552 10 0 ABAERP [NH3+][C@@H]1C[C@@H](O)[C@@]12CCC[NH2+]C2 757168774 582470429 /nfs/dbraw/zinc/47/04/29/582470429.db2.gz NFDKSRCPBGJLAZ-BWZBUEFSSA-N 2 0 156.229 -0.552 10 0 ABAERP [NH3+][C@@H]1C[C@@H](O)[C@]12CCC[NH2+]C2 757168779 582470525 /nfs/dbraw/zinc/47/05/25/582470525.db2.gz NFDKSRCPBGJLAZ-PRJMDXOYSA-N 2 0 156.229 -0.552 10 0 ABAERP CC[NH+](CC)CCC[C@H]([NH3+])C(N)=O 757174786 582471168 /nfs/dbraw/zinc/47/11/68/582471168.db2.gz DOQHNWSDRDXATI-QMMMGPOBSA-N 2 0 187.287 -0.079 10 0 ABAERP Cn1nncc1[C@@H]1C[C@H](C[NH3+])CC[NH2+]1 757207403 582472190 /nfs/dbraw/zinc/47/21/90/582472190.db2.gz ATNHDZVSUMYGGZ-SFYZADRCSA-N 2 0 195.270 -0.186 10 0 ABAERP Cn1nncc1[C@H]1C[C@H](C[NH3+])CC[NH2+]1 757207399 582472258 /nfs/dbraw/zinc/47/22/58/582472258.db2.gz ATNHDZVSUMYGGZ-HTQZYQBOSA-N 2 0 195.270 -0.186 10 0 ABAERP Cn1nncc1[C@@H]1C[C@@H](C[NH3+])CC[NH2+]1 757207404 582472447 /nfs/dbraw/zinc/47/24/47/582472447.db2.gz ATNHDZVSUMYGGZ-YUMQZZPRSA-N 2 0 195.270 -0.186 10 0 ABAERP Cn1nncc1[C@H]1C[C@@H](C[NH3+])CC[NH2+]1 757207402 582472529 /nfs/dbraw/zinc/47/25/29/582472529.db2.gz ATNHDZVSUMYGGZ-JGVFFNPUSA-N 2 0 195.270 -0.186 10 0 ABAERP C[NH+](C)C[C@@H](O)Cn1cc[nH+]c1N 702506198 582495102 /nfs/dbraw/zinc/49/51/02/582495102.db2.gz OCDMHMAIDXETIB-SSDOTTSWSA-N 2 0 184.243 -0.612 10 0 ABAERP C[NH+](C)C[C@H](O)Cn1cc[nH+]c1N 702506199 582495433 /nfs/dbraw/zinc/49/54/33/582495433.db2.gz OCDMHMAIDXETIB-ZETCQYMHSA-N 2 0 184.243 -0.612 10 0 ABAERP C[C@@](O)(CC[NH3+])C[C@@H]1COCC[NH2+]1 395851470 582500473 /nfs/dbraw/zinc/50/04/73/582500473.db2.gz OSBYHDYWRMVZEI-RKDXNWHRSA-N 2 0 188.271 -0.535 10 0 ABAERP C[C@](O)(CC[NH3+])C[C@@H]1COCC[NH2+]1 395851465 582500624 /nfs/dbraw/zinc/50/06/24/582500624.db2.gz OSBYHDYWRMVZEI-BDAKNGLRSA-N 2 0 188.271 -0.535 10 0 ABAERP C[C@@](O)(CC[NH3+])C[C@H]1COCC[NH2+]1 395851467 582500687 /nfs/dbraw/zinc/50/06/87/582500687.db2.gz OSBYHDYWRMVZEI-DTWKUNHWSA-N 2 0 188.271 -0.535 10 0 ABAERP C[C@](O)(CC[NH3+])C[C@H]1COCC[NH2+]1 395851468 582500787 /nfs/dbraw/zinc/50/07/87/582500787.db2.gz OSBYHDYWRMVZEI-IUCAKERBSA-N 2 0 188.271 -0.535 10 0 ABAERP CCO[C@H](CNC(N)=[NH2+])C[NH+](C)C 899262163 582559833 /nfs/dbraw/zinc/55/98/33/582559833.db2.gz GKDFODDJBGRIPB-SSDOTTSWSA-N 2 0 188.275 -0.564 10 0 ABAERP CCO[C@@H](CNC(N)=[NH2+])C[NH+](C)C 899262167 582560001 /nfs/dbraw/zinc/56/00/01/582560001.db2.gz GKDFODDJBGRIPB-ZETCQYMHSA-N 2 0 188.275 -0.564 10 0 ABAERP C(=C1C[NH2+]C1)c1cnn2c1C[NH2+]CC2 899327973 582560861 /nfs/dbraw/zinc/56/08/61/582560861.db2.gz KHCPBRSFGBIWCA-UHFFFAOYSA-N 2 0 190.250 -0.027 10 0 ABAERP NOCCC[NH2+][C@@H]1CCC[C@H]1[NH3+] 902414792 582605049 /nfs/dbraw/zinc/60/50/49/582605049.db2.gz CMRSHBSBDVQIMX-HTQZYQBOSA-N 2 0 173.260 -0.264 10 0 ABAERP NOCCC[NH2+][C@H]1CCC[C@@H]1[NH3+] 902414795 582605243 /nfs/dbraw/zinc/60/52/43/582605243.db2.gz CMRSHBSBDVQIMX-YUMQZZPRSA-N 2 0 173.260 -0.264 10 0 ABAERP NOCCC[NH2+][C@H]1CCC[C@H]1[NH3+] 902414794 582605318 /nfs/dbraw/zinc/60/53/18/582605318.db2.gz CMRSHBSBDVQIMX-SFYZADRCSA-N 2 0 173.260 -0.264 10 0 ABAERP NOCCC[NH2+][C@@H]1CCC[C@@H]1[NH3+] 902414793 582605426 /nfs/dbraw/zinc/60/54/26/582605426.db2.gz CMRSHBSBDVQIMX-JGVFFNPUSA-N 2 0 173.260 -0.264 10 0 ABAERP C[C@@H]1C[NH2+]C[C@H]1CN(C)C1C[NH2+]C1 903452842 582624467 /nfs/dbraw/zinc/62/44/67/582624467.db2.gz SKTXVHMXLTVPOI-BDAKNGLRSA-N 2 0 183.299 -0.255 10 0 ABAERP C[C@@H]1C[NH2+]C[C@H]1CN1CC[C@@H]([NH3+])C1 903421594 582623390 /nfs/dbraw/zinc/62/33/90/582623390.db2.gz PEAFBTLLAQAUNY-KXUCPTDWSA-N 2 0 183.299 -0.125 10 0 ABAERP CN(C[C@H]1CCC[NH2+]1)C1C[NH2+]C1 903452193 582624292 /nfs/dbraw/zinc/62/42/92/582624292.db2.gz IGSNZAPNTDCGPW-MRVPVSSYSA-N 2 0 169.272 -0.358 10 0 ABAERP C[C@@H]1C[NH2+]C[C@H]1CN1CC[C@H]([NH3+])C1 903423076 582624755 /nfs/dbraw/zinc/62/47/55/582624755.db2.gz PEAFBTLLAQAUNY-UTLUCORTSA-N 2 0 183.299 -0.125 10 0 ABAERP C[C@@H]1C[NH2+]C[C@H]1CNCCC[NH3+] 903447308 582624762 /nfs/dbraw/zinc/62/47/62/582624762.db2.gz NYQDBFGZWSFERH-RKDXNWHRSA-N 2 0 171.288 -0.220 10 0 ABAERP C[C@@H]1C[NH2+]C[C@H]1CN[C@H]1CC[NH2+]C1 903447209 582624836 /nfs/dbraw/zinc/62/48/36/582624836.db2.gz JGWHZEZAGZXNBR-UTLUCORTSA-N 2 0 183.299 -0.207 10 0 ABAERP C[NH2+]CCN(C)C[C@@H]1C[NH2+]C[C@H]1C 903454010 582625044 /nfs/dbraw/zinc/62/50/44/582625044.db2.gz REDIEDBRUSCDIF-ZJUUUORDSA-N 2 0 185.315 -0.007 10 0 ABAERP C[C@@H]1C[N@H+](CCN)C[C@H]1CC[NH3+] 903499186 582625119 /nfs/dbraw/zinc/62/51/19/582625119.db2.gz IRIYIIJWADUUNJ-RKDXNWHRSA-N 2 0 171.288 -0.138 10 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/nfs/dbraw/zinc/62/67/74/582626774.db2.gz OXXPNYOFESUOBG-PHDIDXHHSA-N 2 0 197.204 -0.234 10 0 ABAERP C[C@@H]1C[NH2+]C[C@H]1N[C@@H]1CCC[NH2+]C1 903964392 582630721 /nfs/dbraw/zinc/63/07/21/582630721.db2.gz PAZDQFOGVMIQNL-OPRDCNLKSA-N 2 0 183.299 -0.064 10 0 ABAERP C[C@@H]1C[NH2+]C[C@H]1N[C@@H]1CC[NH2+]C1 903964674 582630438 /nfs/dbraw/zinc/63/04/38/582630438.db2.gz SSENKGSXOJYCAI-IWSPIJDZSA-N 2 0 169.272 -0.454 10 0 ABAERP C[C@@H]1C[NH2+]C[C@H]1NCC12CC(C[NH2+]1)C2 903964019 582630632 /nfs/dbraw/zinc/63/06/32/582630632.db2.gz FDURSYBKFRWIGU-BZCXBAJXSA-N 2 0 195.310 -0.064 10 0 ABAERP C[C@@H]1C[NH2+]C[C@H]1NC1CC[NH2+]CC1 903963699 582630694 /nfs/dbraw/zinc/63/06/94/582630694.db2.gz GIGSLJMMJCCVDP-PSASIEDQSA-N 2 0 183.299 -0.064 10 0 ABAERP C[C@@H]1C[NH2+]C[C@H]1N[C@H]1CC[NH2+]C1 903964672 582630724 /nfs/dbraw/zinc/63/07/24/582630724.db2.gz SSENKGSXOJYCAI-HRDYMLBCSA-N 2 0 169.272 -0.454 10 0 ABAERP C[C@@H]1C[NH2+]C[C@H]1NC[C@]12C[NH2+]C[C@H]1C2 903965197 582630749 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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 /nfs/dbraw/zinc/17/09/23/169170923.db2.gz KWNQGJUPRWSZBD-UHFFFAOYSA-N 2 0 168.244 -0.931 10 0 ABAERP NC1=[NH+]C[C@@H](C[NH+]2CCCC2)O1 31870844 169171140 /nfs/dbraw/zinc/17/11/40/169171140.db2.gz QDQBSPVYYOIHQU-ZETCQYMHSA-N 2 0 169.228 -0.204 10 0 ABAERP NC1=[NH+]C[C@@]2(C[NH+]3CCC2CC3)O1 14867 169171216 /nfs/dbraw/zinc/17/12/16/169171216.db2.gz MBBHQFDWEAGUFL-VIFPVBQESA-N 2 0 181.239 -0.204 10 0 ABAERP [NH3+]C1CCC([NH2+]CCO)CC1 86726019 169172005 /nfs/dbraw/zinc/17/20/05/169172005.db2.gz FUEVXJKHFCZCJK-UHFFFAOYSA-N 2 0 158.245 -0.162 10 0 ABAERP [NH3+]C1CC2(CC[N@H+](CCO)C2)C1 95077314 169172016 /nfs/dbraw/zinc/17/20/16/169172016.db2.gz REFTUCPAZNFSLO-UHFFFAOYSA-N 2 0 170.256 -0.208 10 0 ABAERP [NH3+]C1CCC([N@@H+]2CCNC(=O)C2)CC1 55144234 169172025 /nfs/dbraw/zinc/17/20/25/169172025.db2.gz HKPVBZDBUDZGBT-UHFFFAOYSA-N 2 0 197.282 -0.312 10 0 ABAERP [NH3+]C1CC2(C[NH2+]C2)C1 75824168 169172387 /nfs/dbraw/zinc/17/23/87/169172387.db2.gz LWEPLASGBUWJDR-UHFFFAOYSA-N 2 0 112.176 -0.303 10 0 ABAERP [NH3+]C1C[C@H]2C[NH2+]C[C@@H]2C1 66339652 169173331 /nfs/dbraw/zinc/17/33/31/169173331.db2.gz ZTUKAUIYRJDBME-WDSKDSINSA-N 2 0 126.203 -0.057 10 0 ABAERP [NH3+]C1[C@@H]2C[NH2+]C[C@H]12 2528529 169173410 /nfs/dbraw/zinc/17/34/10/169173410.db2.gz MNUHYQZBNHDABI-NGQZWQHPSA-N 2 0 98.149 -0.837 10 0 ABAERP [NH3+]C1C[C@@H]2CC[C@H](C1)[N@@H+]2CCO 40750107 169173699 /nfs/dbraw/zinc/17/36/99/169173699.db2.gz UFJYUPVEULMNKC-CBLAIPOGSA-N 2 0 170.256 -0.067 10 0 ABAERP [NH3+]C1C[C@@H]2C[NH2+]C[C@H]2C1 66339660 169173878 /nfs/dbraw/zinc/17/38/78/169173878.db2.gz ZTUKAUIYRJDBME-PHDIDXHHSA-N 2 0 126.203 -0.057 10 0 ABAERP [NH3+]CC(=O)N1CC[C@@]2(CC[C@H]([NH3+])C2)C1 95077503 169174861 /nfs/dbraw/zinc/17/48/61/169174861.db2.gz VFFVIOHSBTZMFW-WCBMZHEXSA-N 2 0 197.282 -0.325 10 0 ABAERP [NH3+]CC(=O)N1CC[C@@]2(CC[C@@H]([NH3+])C2)C1 95077501 169175090 /nfs/dbraw/zinc/17/50/90/169175090.db2.gz VFFVIOHSBTZMFW-PSASIEDQSA-N 2 0 197.282 -0.325 10 0 ABAERP [NH3+]CC(=O)N1CC[C@]2(CC[C@@H]([NH3+])C2)C1 95077502 169175202 /nfs/dbraw/zinc/17/52/02/169175202.db2.gz VFFVIOHSBTZMFW-SCZZXKLOSA-N 2 0 197.282 -0.325 10 0 ABAERP [NH3+]CC(=O)N1CC[C@]2(CC[C@H]([NH3+])C2)C1 95077504 169175236 /nfs/dbraw/zinc/17/52/36/169175236.db2.gz VFFVIOHSBTZMFW-WPRPVWTQSA-N 2 0 197.282 -0.325 10 0 ABAERP 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95077238 169244649 /nfs/dbraw/zinc/24/46/49/169244649.db2.gz LTPDYPOCQCEZEC-SFYZADRCSA-N 2 0 158.245 -0.304 10 0 ABAERP [NH3+][C@@H]1CC(=O)N(CC[NH+]2CCCC2)C1 54132839 169250411 /nfs/dbraw/zinc/25/04/11/169250411.db2.gz ABWSELNSKMLAGY-SECBINFHSA-N 2 0 197.282 -0.358 10 0 ABAERP [NH3+][C@@H]1CC=Cc2[o+]ccn21 95922160 169251227 /nfs/dbraw/zinc/25/12/27/169251227.db2.gz JWJKCKRPCURFKJ-LURJTMIESA-N 2 0 136.154 -0.042 10 0 ABAERP [NH3+][C@@H]1CCCN(C(=O)C2C[NH2+]C2)C1 306207046 169251687 /nfs/dbraw/zinc/25/16/87/169251687.db2.gz XTWWCBJBJHYLBD-MRVPVSSYSA-N 2 0 183.255 -0.845 10 0 ABAERP [NH3+][C@@H]1CCC[C@@H](C(=O)NC2C[NH2+]C2)C1 307297482 169252057 /nfs/dbraw/zinc/25/20/57/169252057.db2.gz SDDPBUHVTRVFDF-HTQZYQBOSA-N 2 0 197.282 -0.408 10 0 ABAERP [NH3+][C@@H]1CCC[NH2+]C[C@H]1O 95931172 169252257 /nfs/dbraw/zinc/25/22/57/169252257.db2.gz IRWCLYGRXRJJSF-PHDIDXHHSA-N 2 0 130.191 -0.942 10 0 ABAERP [NH3+][C@@H]1CCCC[C@H]1NC(=O)C1C[NH2+]C1 307071014 169252524 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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 NCC(=O)c1cnccc1N 167743633 344313252 /nfs/dbraw/zinc/31/32/52/344313252.db2.gz GSYUGGBUNWMTFM-UHFFFAOYSA-N 2 0 151.169 -0.195 10 0 ABAERP Cn1ccnc1CC(=O)C[NH3+] 167757248 344313828 /nfs/dbraw/zinc/31/38/28/344313828.db2.gz ZDDDODRRWSLELC-UHFFFAOYSA-N 2 0 153.185 -0.510 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 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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 CNC(=O)CC[N@@H+]1CC[C@@H]([NH3+])C[C@H]1C 168941311 344340425 /nfs/dbraw/zinc/34/04/25/344340425.db2.gz QDSOZVRYDITTBO-RKDXNWHRSA-N 2 0 199.298 -0.066 10 0 ABAERP [NH3+]CCCC1C[NH2+]C1 169125112 344346322 /nfs/dbraw/zinc/34/63/22/344346322.db2.gz JECMQQJGNZQPPW-UHFFFAOYSA-N 2 0 114.192 -0.055 10 0 ABAERP CN1C[C@@H]([NH3+])[C@H](C[NH+](C)C)C1 169676895 344351246 /nfs/dbraw/zinc/35/12/46/344351246.db2.gz MRVCUNOLHZNECZ-HTQZYQBOSA-N 2 0 157.261 -0.563 10 0 ABAERP O=C(NC[C@H]1CCC[NH2+]1)[C@@H]1CC[NH2+]C1 211471472 344377878 /nfs/dbraw/zinc/37/78/78/344377878.db2.gz GRBGKGBVUFRHDQ-RKDXNWHRSA-N 2 0 197.282 -0.536 10 0 ABAERP O=C(NC[C@@H]1CCC[NH2+]1)[C@@H]1CC[NH2+]C1 211471547 344377967 /nfs/dbraw/zinc/37/79/67/344377967.db2.gz GRBGKGBVUFRHDQ-BDAKNGLRSA-N 2 0 197.282 -0.536 10 0 ABAERP O=C(NC[C@@H]1CCC[NH2+]1)[C@H]1CC[NH2+]C1 211471698 344377997 /nfs/dbraw/zinc/37/79/97/344377997.db2.gz GRBGKGBVUFRHDQ-IUCAKERBSA-N 2 0 197.282 -0.536 10 0 ABAERP O=C(NC[C@H]1CCC[NH2+]1)[C@H]1CC[NH2+]C1 211471625 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 OCCN1CCC[C@H]2C[NH2+]C[C@@H]21 221813356 344445961 /nfs/dbraw/zinc/44/59/61/344445961.db2.gz DWRVTWCQYVWXQR-IUCAKERBSA-N 2 0 170.256 -0.338 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 C[C@H](O)C[NH2+][C@@H]1CC[C@@H]([NH3+])C1 222729886 344454194 /nfs/dbraw/zinc/45/41/94/344454194.db2.gz QWVIAKGALAOAJM-XLPZGREQSA-N 2 0 158.245 -0.163 10 0 ABAERP C[C@@H](O)C[NH2+][C@H]1CC[C@@H]([NH3+])C1 222729949 344454208 /nfs/dbraw/zinc/45/42/08/344454208.db2.gz QWVIAKGALAOAJM-PRJMDXOYSA-N 2 0 158.245 -0.163 10 0 ABAERP C[C@H]([NH2+][C@@H]1CC[C@@H]([NH3+])C1)C(N)=O 222731216 344454495 /nfs/dbraw/zinc/45/44/95/344454495.db2.gz WCJVGGZJGBHJAW-RRKCRQDMSA-N 2 0 171.244 -0.670 10 0 ABAERP C[C@H](O)C[NH2+][C@H]1CC[C@@H]([NH3+])C1 222730007 344454559 /nfs/dbraw/zinc/45/45/59/344454559.db2.gz QWVIAKGALAOAJM-RNJXMRFFSA-N 2 0 158.245 -0.163 10 0 ABAERP C[C@H]([NH2+][C@H]1CC[C@@H]([NH3+])C1)C(N)=O 222731335 344454591 /nfs/dbraw/zinc/45/45/91/344454591.db2.gz WCJVGGZJGBHJAW-XVMARJQXSA-N 2 0 171.244 -0.670 10 0 ABAERP CNC(=O)[C@H](C)[NH2+][C@H]1CCC[C@@H]([NH3+])C1 222981307 344455529 /nfs/dbraw/zinc/45/55/29/344455529.db2.gz DIBJOMUUGFNNEX-YIZRAAEISA-N 2 0 199.298 -0.020 10 0 ABAERP CNC(=O)CN(C)[C@H]1CC[C@@H]([NH3+])C1 223119608 344456465 /nfs/dbraw/zinc/45/64/65/344456465.db2.gz FHVWBRFDPLSSBV-SFYZADRCSA-N 2 0 185.271 -0.456 10 0 ABAERP CN(CC(N)=O)[C@H]1CC[C@@H]([NH3+])C1 223119360 344456490 /nfs/dbraw/zinc/45/64/90/344456490.db2.gz XBCAEBFACUFLCO-RQJHMYQMSA-N 2 0 171.244 -0.717 10 0 ABAERP CNC(=O)CN(C)[C@H]1CCC[C@@H]([NH3+])C1 223119485 344456516 /nfs/dbraw/zinc/45/65/16/344456516.db2.gz STWFMTVTYQYOCD-BDAKNGLRSA-N 2 0 199.298 -0.066 10 0 ABAERP CN(CC(N)=O)[C@H]1CCC[C@@H]([NH3+])C1 223119231 344456530 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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 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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 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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 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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 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2 0 171.244 -0.718 10 0 ABAERP C[C@H]([NH3+])C(=O)N1CC[C@H]([NH3+])[C@H]1C 306480311 345348149 /nfs/dbraw/zinc/34/81/49/345348149.db2.gz FFPLMOMDZKYLDR-XVMARJQXSA-N 2 0 171.244 -0.718 10 0 ABAERP C[NH+]1CCC(C(=O)NC2C[NH2+]C2)CC1 306480359 345348458 /nfs/dbraw/zinc/34/84/58/345348458.db2.gz BXVXGDNMMPBUDK-UHFFFAOYSA-N 2 0 197.282 -0.584 10 0 ABAERP C[C@H]1CN(C)CCN1C(=O)[C@H]1CC[NH2+]1 306483314 345351974 /nfs/dbraw/zinc/35/19/74/345351974.db2.gz FECDDONMBUJBIJ-DTWKUNHWSA-N 2 0 197.282 -0.489 10 0 ABAERP [NH3+][C@@H]1CCN([C@@H]2CCC[NH2+]C2)C1 306487753 345358241 /nfs/dbraw/zinc/35/82/41/345358241.db2.gz KBCONZWGTUPYFQ-RKDXNWHRSA-N 2 0 169.272 -0.229 10 0 ABAERP [NH3+][C@@H]1CCN([C@H]2CCC[NH2+]C2)C1 306487751 345358420 /nfs/dbraw/zinc/35/84/20/345358420.db2.gz KBCONZWGTUPYFQ-BDAKNGLRSA-N 2 0 169.272 -0.229 10 0 ABAERP C[C@H]1C[NH2+]CC[C@H]1NC(=O)C[NH3+] 306488095 345358874 /nfs/dbraw/zinc/35/88/74/345358874.db2.gz KGYLFRLFBRAIJS-NKWVEPMBSA-N 2 0 171.244 -0.941 10 0 ABAERP 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306525109 345397228 /nfs/dbraw/zinc/39/72/28/345397228.db2.gz AEJWWWBMIFKPDW-QMMMGPOBSA-N 2 0 180.255 -0.665 10 0 ABAERP [NH3+]C1CCC(C(=O)N[C@@H]2C[C@H]2[NH3+])CC1 306527165 345398838 /nfs/dbraw/zinc/39/88/38/345398838.db2.gz WQLCFBZOPLJHPX-GEPGNKONSA-N 2 0 197.282 -0.280 10 0 ABAERP [NH3+]C1CCC(C(=O)N[C@H]2C[C@H]2[NH3+])CC1 306527167 345398888 /nfs/dbraw/zinc/39/88/88/345398888.db2.gz WQLCFBZOPLJHPX-YNTFGVKOSA-N 2 0 197.282 -0.280 10 0 ABAERP [NH3+]C1CCC(C(=O)N[C@H]2C[C@@H]2[NH3+])CC1 306527166 345398895 /nfs/dbraw/zinc/39/88/95/345398895.db2.gz WQLCFBZOPLJHPX-PEBLOWIWSA-N 2 0 197.282 -0.280 10 0 ABAERP [NH3+]C1CCC(C(=O)N[C@@H]2C[C@@H]2[NH3+])CC1 306527164 345399061 /nfs/dbraw/zinc/39/90/61/345399061.db2.gz WQLCFBZOPLJHPX-ABIFROTESA-N 2 0 197.282 -0.280 10 0 ABAERP C[C@@H]([NH3+])CNC(=O)C1(C)CC[NH2+]CC1 306530184 345401341 /nfs/dbraw/zinc/40/13/41/345401341.db2.gz GRJZSZNCKROKHK-MRVPVSSYSA-N 2 0 199.298 -0.161 10 0 ABAERP C[C@H]([NH3+])CNC(=O)C1(C)CC[NH2+]CC1 306530185 345401347 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158.245 -0.352 10 0 ABAERP C[C@H]1CN(C2C[NH2+]C2)C[C@@H]1[NH3+] 306842963 345651624 /nfs/dbraw/zinc/65/16/24/345651624.db2.gz CFDBGWAGJDEXGQ-XPUUQOCRSA-N 2 0 155.245 -0.763 10 0 ABAERP C[C@@H]1CN(C2C[NH2+]C2)C[C@H]1[NH3+] 306842960 345651816 /nfs/dbraw/zinc/65/18/16/345651816.db2.gz CFDBGWAGJDEXGQ-HTRCEHHLSA-N 2 0 155.245 -0.763 10 0 ABAERP C[C@H]1CN(C2C[NH2+]C2)C[C@H]1[NH3+] 306842961 345651908 /nfs/dbraw/zinc/65/19/08/345651908.db2.gz CFDBGWAGJDEXGQ-POYBYMJQSA-N 2 0 155.245 -0.763 10 0 ABAERP C[C@@H]1CN(C2C[NH2+]C2)C[C@@H]1[NH3+] 306842962 345651975 /nfs/dbraw/zinc/65/19/75/345651975.db2.gz CFDBGWAGJDEXGQ-SVRRBLITSA-N 2 0 155.245 -0.763 10 0 ABAERP C[C@H]1C[C@H](O)C[N@@H+]1CCC[NH3+] 306845286 345653489 /nfs/dbraw/zinc/65/34/89/345653489.db2.gz ILXHYBAHHSKTHB-YUMQZZPRSA-N 2 0 158.245 -0.210 10 0 ABAERP C[C@@H]1C[C@@H](O)C[N@@H+]1CCC[NH3+] 306845283 345653516 /nfs/dbraw/zinc/65/35/16/345653516.db2.gz ILXHYBAHHSKTHB-HTQZYQBOSA-N 2 0 158.245 -0.210 10 0 ABAERP 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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 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347427673 /nfs/dbraw/zinc/42/76/73/347427673.db2.gz MQAFBMTYMLJWGQ-WPRPVWTQSA-N 2 0 197.282 -0.549 10 0 ABAERP C[NH+]1CCN(CC23CC(C[NH2+]2)C3)CC1 634991614 347432918 /nfs/dbraw/zinc/43/29/18/347432918.db2.gz KZIQEVKGVHJVAM-UHFFFAOYSA-N 2 0 195.310 -0.014 10 0 ABAERP C1CN(CC23CC(C[NH2+]2)C3)CC[NH2+]1 634991267 347433044 /nfs/dbraw/zinc/43/30/44/347433044.db2.gz WWTZRRTWSSUXEF-UHFFFAOYSA-N 2 0 181.283 -0.356 10 0 ABAERP [NH3+]CC1(CN[C@H]2CC[NH2+]C2)CC1 634995545 347434432 /nfs/dbraw/zinc/43/44/32/347434432.db2.gz HYRDKVFXCBHSOZ-QMMMGPOBSA-N 2 0 169.272 -0.323 10 0 ABAERP C1C[C@@H](NCC23CC(C[NH2+]2)C3)C[NH2+]1 634997410 347435199 /nfs/dbraw/zinc/43/51/99/347435199.db2.gz KMOOGKPUCIQGFU-HWOCKDDLSA-N 2 0 181.283 -0.310 10 0 ABAERP C1C[C@H](NCC23CC(C[NH2+]2)C3)C[NH2+]1 634996455 347435640 /nfs/dbraw/zinc/43/56/40/347435640.db2.gz KMOOGKPUCIQGFU-KYHHOPLUSA-N 2 0 181.283 -0.310 10 0 ABAERP [NH3+]CCCNC(=O)C1=CC[C@H]([NH3+])C1 637800615 347462650 /nfs/dbraw/zinc/46/26/50/347462650.db2.gz FNYOIEDKWPTPRB-QMMMGPOBSA-N 2 0 183.255 -0.501 10 0 ABAERP CC[NH2+][C@H](C)C(=O)NCCC[NH3+] 637801580 347462726 /nfs/dbraw/zinc/46/27/26/347462726.db2.gz GNVBSVJPWAINJS-SSDOTTSWSA-N 2 0 173.260 -0.551 10 0 ABAERP [NH3+]CCCNC(=O)C1=CC[C@@H]([NH3+])C1 637800614 347462906 /nfs/dbraw/zinc/46/29/06/347462906.db2.gz FNYOIEDKWPTPRB-MRVPVSSYSA-N 2 0 183.255 -0.501 10 0 ABAERP [NH3+][C@@H]1CC=C(C(=O)N2CC[NH2+]CC2)C1 637800913 347462911 /nfs/dbraw/zinc/46/29/11/347462911.db2.gz IQVALIUQLNCDOB-SECBINFHSA-N 2 0 195.266 -0.534 10 0 ABAERP [NH3+][C@H]1CC=C(C(=O)N2CC[NH2+]CC2)C1 637800917 347463006 /nfs/dbraw/zinc/46/30/06/347463006.db2.gz IQVALIUQLNCDOB-VIFPVBQESA-N 2 0 195.266 -0.534 10 0 ABAERP CC[NH2+][C@@H](C)C(=O)NCCC[NH3+] 637801581 347463015 /nfs/dbraw/zinc/46/30/15/347463015.db2.gz GNVBSVJPWAINJS-ZETCQYMHSA-N 2 0 173.260 -0.551 10 0 ABAERP C[NH+](C)CCNC(=O)CCC1C[NH2+]C1 638227585 347476694 /nfs/dbraw/zinc/47/66/94/347476694.db2.gz SNZRVBKJVKFENK-UHFFFAOYSA-N 2 0 199.298 -0.336 10 0 ABAERP C[NH+](C)CCNC(=O)C1=CC[C@H]([NH3+])C1 638226653 347476805 /nfs/dbraw/zinc/47/68/05/347476805.db2.gz HKFYAVLWIRUDSH-VIFPVBQESA-N 2 0 197.282 -0.288 10 0 ABAERP C[NH+](C)CCNC(=O)C1=CC[C@@H]([NH3+])C1 638226651 347476861 /nfs/dbraw/zinc/47/68/61/347476861.db2.gz HKFYAVLWIRUDSH-SECBINFHSA-N 2 0 197.282 -0.288 10 0 ABAERP CC[C@@H]1[NH2+]CC[C@H]1NC(=O)C[NH+](C)C 638572405 347485574 /nfs/dbraw/zinc/48/55/74/347485574.db2.gz KKUFIYAAGKMEMO-DTWKUNHWSA-N 2 0 199.298 -0.195 10 0 ABAERP C[C@@H]1CC[C@@H](NC(=O)C[NH+](C)C)C[NH2+]1 638643325 347486925 /nfs/dbraw/zinc/48/69/25/347486925.db2.gz LDXKUZVFRADIOI-RKDXNWHRSA-N 2 0 199.298 -0.195 10 0 ABAERP C[C@H]1CC[C@H](NC(=O)C[NH+](C)C)C[NH2+]1 638643322 347487067 /nfs/dbraw/zinc/48/70/67/347487067.db2.gz LDXKUZVFRADIOI-IUCAKERBSA-N 2 0 199.298 -0.195 10 0 ABAERP C[C@@H]1CC[C@H](NC(=O)C[NH+](C)C)C[NH2+]1 638643318 347487132 /nfs/dbraw/zinc/48/71/32/347487132.db2.gz LDXKUZVFRADIOI-BDAKNGLRSA-N 2 0 199.298 -0.195 10 0 ABAERP C[C@H]1CC[C@@H](NC(=O)C[NH+](C)C)C[NH2+]1 638643320 347487259 /nfs/dbraw/zinc/48/72/59/347487259.db2.gz LDXKUZVFRADIOI-DTWKUNHWSA-N 2 0 199.298 -0.195 10 0 ABAERP C[C@@H]1CN(C(=O)C[NH+](C)C)C[C@@H]1C[NH3+] 638895868 347494973 /nfs/dbraw/zinc/49/49/73/347494973.db2.gz VFTBAJJPFJGZIV-BDAKNGLRSA-N 2 0 199.298 -0.399 10 0 ABAERP C[C@H]1CN(C(=O)C[NH+](C)C)C[C@@H]1C[NH3+] 638895880 347495096 /nfs/dbraw/zinc/49/50/96/347495096.db2.gz VFTBAJJPFJGZIV-IUCAKERBSA-N 2 0 199.298 -0.399 10 0 ABAERP C[C@@H]1CN(C(=O)C[NH+](C)C)C[C@H]1C[NH3+] 638895885 347495247 /nfs/dbraw/zinc/49/52/47/347495247.db2.gz VFTBAJJPFJGZIV-RKDXNWHRSA-N 2 0 199.298 -0.399 10 0 ABAERP C[C@H]1CN(C(=O)C[NH+](C)C)C[C@H]1C[NH3+] 638895876 347495302 /nfs/dbraw/zinc/49/53/02/347495302.db2.gz VFTBAJJPFJGZIV-DTWKUNHWSA-N 2 0 199.298 -0.399 10 0 ABAERP [NH3+]CCCCC(=O)N1C[C@@H]2C[C@H]1C[NH2+]2 638914930 347495957 /nfs/dbraw/zinc/49/59/57/347495957.db2.gz FNYJSZXZTRGNBZ-IUCAKERBSA-N 2 0 197.282 -0.312 10 0 ABAERP CC(C)[NH2+]CC[C@@H]1[NH2+]C[C@H](O)[C@@H]1O 13859305 351372517 /nfs/dbraw/zinc/37/25/17/351372517.db2.gz BSADEXKNAZFQMA-XHNCKOQMSA-N 2 0 188.271 -0.932 10 0 ABAERP OCC[NH2+]C[C@H]1CC[NH2+]C1 34070482 351434380 /nfs/dbraw/zinc/43/43/80/351434380.db2.gz NSCCOUBDHCHVHL-ZETCQYMHSA-N 2 0 144.218 -0.822 10 0 ABAERP OCC[NH2+]C[C@@H]1CC[NH2+]C1 34070481 351434909 /nfs/dbraw/zinc/43/49/09/351434909.db2.gz NSCCOUBDHCHVHL-SSDOTTSWSA-N 2 0 144.218 -0.822 10 0 ABAERP C[C@@H]1C[C@H]2C[NH2+]C[C@@H]2[NH2+]1 34453931 351440402 /nfs/dbraw/zinc/44/04/02/351440402.db2.gz MNRUCWIWKONNBR-VQVTYTSYSA-N 2 0 126.203 -0.044 10 0 ABAERP C[C@@H]1C[C@@H]2C[NH2+]C[C@@H]2[NH2+]1 34453927 351440955 /nfs/dbraw/zinc/44/09/55/351440955.db2.gz MNRUCWIWKONNBR-QYNIQEEDSA-N 2 0 126.203 -0.044 10 0 ABAERP CC[NH2+]CCNCC[NH2+]CC 34578062 351443085 /nfs/dbraw/zinc/44/30/85/351443085.db2.gz TYWRTWIDTAHEEU-UHFFFAOYSA-N 2 0 159.277 -0.205 10 0 ABAERP C[C@@H]1CCC[N@@H+]1C[C@H](O)C[NH3+] 37910507 351475941 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2 0 197.282 -0.538 10 0 ABAERP C[C@@H]1C[NH2+]C[C@H]1C(=O)NC(C)(C)C[NH3+] 306558816 351945927 /nfs/dbraw/zinc/94/59/27/351945927.db2.gz PDCKTSNFQNZIHL-HTQZYQBOSA-N 2 0 199.298 -0.305 10 0 ABAERP C[C@@H]1CC[NH2+]C[C@H]1NC(=O)CC[NH3+] 306571152 351946815 /nfs/dbraw/zinc/94/68/15/351946815.db2.gz ZZJOYAHKMSBKJN-HTQZYQBOSA-N 2 0 185.271 -0.551 10 0 ABAERP C[C@@H]1CC[NH2+]C[C@@H]1NC(=O)CC[NH3+] 306571154 351946955 /nfs/dbraw/zinc/94/69/55/351946955.db2.gz ZZJOYAHKMSBKJN-SFYZADRCSA-N 2 0 185.271 -0.551 10 0 ABAERP C[C@@H]1[C@@H]([NH3+])CCN1C(=O)C[NH+](C)C 306595555 351949305 /nfs/dbraw/zinc/94/93/05/351949305.db2.gz UIZHVOUSQWIRQJ-SFYZADRCSA-N 2 0 185.271 -0.504 10 0 ABAERP [NH3+][C@@H]1CC[C@H](C(=O)N[C@@H]2CC[NH2+]C2)C1 306631882 351952235 /nfs/dbraw/zinc/95/22/35/351952235.db2.gz AJSFTKMPTUZONW-DJLDLDEBSA-N 2 0 197.282 -0.408 10 0 ABAERP [NH3+][C@@H]1CC[C@@H](C(=O)N[C@@H]2CC[NH2+]C2)C1 306631884 351952404 /nfs/dbraw/zinc/95/24/04/351952404.db2.gz AJSFTKMPTUZONW-IWSPIJDZSA-N 2 0 197.282 -0.408 10 0 ABAERP NC(=O)c1c[nH+]ccc1NC1C[NH2+]C1 306649158 351953407 /nfs/dbraw/zinc/95/34/07/351953407.db2.gz GDKUJMXZOGAUHF-UHFFFAOYSA-N 2 0 192.222 -0.436 10 0 ABAERP CC(C)([NH3+])CNC(=O)[C@@]1(C)CC[NH2+]C1 306676531 351955186 /nfs/dbraw/zinc/95/51/86/351955186.db2.gz WIMLBTYOKGQWHH-JTQLQIEISA-N 2 0 199.298 -0.161 10 0 ABAERP CC(C)([NH3+])CNC(=O)[C@]1(C)CC[NH2+]C1 306676532 351955424 /nfs/dbraw/zinc/95/54/24/351955424.db2.gz WIMLBTYOKGQWHH-SNVBAGLBSA-N 2 0 199.298 -0.161 10 0 ABAERP C[C@@H]1CC[NH2+]C[C@@H]1NC(=O)C(C)(C)[NH3+] 306692298 351956198 /nfs/dbraw/zinc/95/61/98/351956198.db2.gz PJTKUKHVGAOCPK-SFYZADRCSA-N 2 0 199.298 -0.162 10 0 ABAERP C[C@@H]1CC[NH2+]C[C@H]1NC(=O)C(C)(C)[NH3+] 306692296 351956291 /nfs/dbraw/zinc/95/62/91/351956291.db2.gz PJTKUKHVGAOCPK-HTQZYQBOSA-N 2 0 199.298 -0.162 10 0 ABAERP C[C@H]([NH3+])CC(=O)N[C@@H]1CCC[NH2+][C@H]1C 306748685 351960808 /nfs/dbraw/zinc/96/08/08/351960808.db2.gz FNDHANWGEQPAJE-XHNCKOQMSA-N 2 0 199.298 -0.020 10 0 ABAERP C[C@H]([NH3+])CC(=O)N[C@H]1CCC[NH2+][C@H]1C 306748676 351961090 /nfs/dbraw/zinc/96/10/90/351961090.db2.gz FNDHANWGEQPAJE-CIUDSAMLSA-N 2 0 199.298 -0.020 10 0 ABAERP C[C@H]([NH3+])CC(=O)N[C@H]1CCC[NH2+][C@@H]1C 306748690 351961099 /nfs/dbraw/zinc/96/10/99/351961099.db2.gz FNDHANWGEQPAJE-YIZRAAEISA-N 2 0 199.298 -0.020 10 0 ABAERP [NH3+][C@@H]1CC[C@@H]2CN(C3C[NH2+]C3)C[C@H]21 306751072 351961549 /nfs/dbraw/zinc/96/15/49/351961549.db2.gz HJHPOPOYWQAIRO-SZEHBUNVSA-N 2 0 181.283 -0.373 10 0 ABAERP [NH3+][C@@H]1CC[C@@H]2CN(C3C[NH2+]C3)C[C@@H]21 306751071 351961759 /nfs/dbraw/zinc/96/17/59/351961759.db2.gz HJHPOPOYWQAIRO-FKTZTGRPSA-N 2 0 181.283 -0.373 10 0 ABAERP C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)C1C[NH2+]C1 306766586 351963260 /nfs/dbraw/zinc/96/32/60/351963260.db2.gz WXSWYAOVWPKXNY-APPZFPTMSA-N 2 0 197.282 -0.680 10 0 ABAERP C[C@@H]1C[NH2+]C[C@H]1C(=O)N[C@@H]1CC[NH2+]C1 307060428 351983708 /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 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CC1C[NH+](C[C@@H]2COC[C@@H]2[NH3+])C1 575506937 352438114 /nfs/dbraw/zinc/43/81/14/352438114.db2.gz PQLMNBYQANNCAP-BDAKNGLRSA-N 2 0 170.256 -0.088 10 0 ABAERP CC1C[NH+](C[C@H]2COC[C@H]2[NH3+])C1 575506941 352438165 /nfs/dbraw/zinc/43/81/65/352438165.db2.gz PQLMNBYQANNCAP-DTWKUNHWSA-N 2 0 170.256 -0.088 10 0 ABAERP CC1C[NH+](C[C@@H]2COC[C@H]2[NH3+])C1 575506952 352438304 /nfs/dbraw/zinc/43/83/04/352438304.db2.gz PQLMNBYQANNCAP-RKDXNWHRSA-N 2 0 170.256 -0.088 10 0 ABAERP CC1C[NH+](C[C@H]2COC[C@@H]2[NH3+])C1 575506945 352438396 /nfs/dbraw/zinc/43/83/96/352438396.db2.gz PQLMNBYQANNCAP-IUCAKERBSA-N 2 0 170.256 -0.088 10 0 ABAERP C[C@@H]([C@H](O)C[NH3+])[NH+]1CCCC1 575507991 352444500 /nfs/dbraw/zinc/44/45/00/352444500.db2.gz GSBNPEPIJYNDEU-JGVFFNPUSA-N 2 0 158.245 -0.210 10 0 ABAERP C[C@@H]([C@@H](O)C[NH3+])[NH+]1CCCC1 575507998 352444678 /nfs/dbraw/zinc/44/46/78/352444678.db2.gz GSBNPEPIJYNDEU-YUMQZZPRSA-N 2 0 158.245 -0.210 10 0 ABAERP C[C@H]([C@H](O)C[NH3+])[NH+]1CCCC1 575507990 352444691 /nfs/dbraw/zinc/44/46/91/352444691.db2.gz GSBNPEPIJYNDEU-HTQZYQBOSA-N 2 0 158.245 -0.210 10 0 ABAERP C[C@H]([C@@H](O)C[NH3+])[NH+]1CCCC1 575507995 352444745 /nfs/dbraw/zinc/44/47/45/352444745.db2.gz GSBNPEPIJYNDEU-SFYZADRCSA-N 2 0 158.245 -0.210 10 0 ABAERP C[N@@H+]1CC[C@@]2(C[C@H]([NH3+])CO2)C1 575508874 352449720 /nfs/dbraw/zinc/44/97/20/352449720.db2.gz PWRMCORILDEWGH-JGVFFNPUSA-N 2 0 156.229 -0.192 10 0 ABAERP C[N@@H+]1CC[C@@]2(C[C@@H]([NH3+])CO2)C1 575508871 352449922 /nfs/dbraw/zinc/44/99/22/352449922.db2.gz PWRMCORILDEWGH-HTQZYQBOSA-N 2 0 156.229 -0.192 10 0 ABAERP C[N@@H+]1CC[C@]2(C[C@@H]([NH3+])CO2)C1 575508876 352450471 /nfs/dbraw/zinc/45/04/71/352450471.db2.gz PWRMCORILDEWGH-SFYZADRCSA-N 2 0 156.229 -0.192 10 0 ABAERP C[N@@H+]1CC[C@]2(C[C@H]([NH3+])CO2)C1 575508878 352450542 /nfs/dbraw/zinc/45/05/42/352450542.db2.gz PWRMCORILDEWGH-YUMQZZPRSA-N 2 0 156.229 -0.192 10 0 ABAERP C[C@@H]1C[C@@](O)(CC[NH3+])CC[NH2+]1 575511348 352465079 /nfs/dbraw/zinc/46/50/79/352465079.db2.gz DAFPDLGPNOWLJZ-HTQZYQBOSA-N 2 0 158.245 -0.162 10 0 ABAERP C[C@H]1C[C@@](O)(CC[NH3+])CC[NH2+]1 575511350 352465921 /nfs/dbraw/zinc/46/59/21/352465921.db2.gz DAFPDLGPNOWLJZ-JGVFFNPUSA-N 2 0 158.245 -0.162 10 0 ABAERP C[C@H]1C[C@](O)(CC[NH3+])CC[NH2+]1 575511354 352466107 /nfs/dbraw/zinc/46/61/07/352466107.db2.gz DAFPDLGPNOWLJZ-YUMQZZPRSA-N 2 0 158.245 -0.162 10 0 ABAERP C[C@@H]1C[C@](O)(CC[NH3+])CC[NH2+]1 575511352 352466180 /nfs/dbraw/zinc/46/61/80/352466180.db2.gz DAFPDLGPNOWLJZ-SFYZADRCSA-N 2 0 158.245 -0.162 10 0 ABAERP Cc1ncc(CNC(N)=[NH2+])n1C 575512111 352470936 /nfs/dbraw/zinc/47/09/36/352470936.db2.gz ZOYZPDBHNRENRZ-UHFFFAOYSA-N 2 0 167.216 -0.288 10 0 ABAERP C[C@@H]1C[C@](O)(C2C[NH2+]C2)CC[NH2+]1 575512362 352472116 /nfs/dbraw/zinc/47/21/16/352472116.db2.gz OBNUBJQELWTLJC-APPZFPTMSA-N 2 0 170.256 -0.291 10 0 ABAERP C[C@H]1C[C@@](O)(C2C[NH2+]C2)CC[NH2+]1 575512364 352472197 /nfs/dbraw/zinc/47/21/97/352472197.db2.gz 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CN[C@]1(C(N)=O)CC[NH2+][C@@H](C)C1 575512526 352473238 /nfs/dbraw/zinc/47/32/38/352473238.db2.gz PXXSHXLJPOGOIT-POYBYMJQSA-N 2 0 171.244 -0.798 10 0 ABAERP Cn1cncc1[C@]1(O)CC[NH2+]C1 575512566 352473250 /nfs/dbraw/zinc/47/32/50/352473250.db2.gz QRJJFAPGXLTHOL-QMMMGPOBSA-N 2 0 167.212 -0.399 10 0 ABAERP CN(C1COC1)C1CC([NH3+])C1 575512953 352475107 /nfs/dbraw/zinc/47/51/07/352475107.db2.gz YJOUTOAIJCXHJJ-UHFFFAOYSA-N 2 0 156.229 -0.193 10 0 ABAERP C[C@@H]1C[C@H](NCC[NH3+])CC[NH2+]1 575513229 352476645 /nfs/dbraw/zinc/47/66/45/352476645.db2.gz FFDIDRMENVPSMQ-HTQZYQBOSA-N 2 0 157.261 -0.325 10 0 ABAERP C[C@H]1C[C@H](NCC[NH3+])CC[NH2+]1 575513230 352476996 /nfs/dbraw/zinc/47/69/96/352476996.db2.gz FFDIDRMENVPSMQ-JGVFFNPUSA-N 2 0 157.261 -0.325 10 0 ABAERP C[C@H]1C[C@@H]([NH2+]CCO)CC[NH2+]1 575513261 352477077 /nfs/dbraw/zinc/47/70/77/352477077.db2.gz IKGKEXZTEUPKER-YUMQZZPRSA-N 2 0 158.245 -0.291 10 0 ABAERP C[C@@H]1C[C@@H]([NH2+]CCO)CC[NH2+]1 575513260 352477295 /nfs/dbraw/zinc/47/72/95/352477295.db2.gz IKGKEXZTEUPKER-SFYZADRCSA-N 2 0 158.245 -0.291 10 0 ABAERP C[C@@H]1C[C@@H](NCC[NH3+])CC[NH2+]1 575513231 352477341 /nfs/dbraw/zinc/47/73/41/352477341.db2.gz FFDIDRMENVPSMQ-SFYZADRCSA-N 2 0 157.261 -0.325 10 0 ABAERP C[C@@H]1C[C@H]([NH2+]CCO)CC[NH2+]1 575513258 352477344 /nfs/dbraw/zinc/47/73/44/352477344.db2.gz IKGKEXZTEUPKER-HTQZYQBOSA-N 2 0 158.245 -0.291 10 0 ABAERP C[C@H]1C[C@@H](NCC[NH3+])CC[NH2+]1 575513232 352477416 /nfs/dbraw/zinc/47/74/16/352477416.db2.gz FFDIDRMENVPSMQ-YUMQZZPRSA-N 2 0 157.261 -0.325 10 0 ABAERP C[C@H]1C[C@H]([NH2+]CCO)CC[NH2+]1 575513259 352477507 /nfs/dbraw/zinc/47/75/07/352477507.db2.gz IKGKEXZTEUPKER-JGVFFNPUSA-N 2 0 158.245 -0.291 10 0 ABAERP C[C@H](C[NH3+])CNC1=[NH+]CCN1 575524937 352532735 /nfs/dbraw/zinc/53/27/35/352532735.db2.gz GXYSZHRHGLYKSO-ZCFIWIBFSA-N 2 0 156.233 -0.870 10 0 ABAERP CN1CCN(N2CC[C@@H]2C[NH3+])CC1 575513974 352481429 /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 OWAZLAULYJVJCD-QMMMGPOBSA-N 2 0 153.229 -0.012 10 0 ABAERP C[C@@]1(C2=[NH+]CCN2)CC[NH2+]C1 575517533 352497377 /nfs/dbraw/zinc/49/73/77/352497377.db2.gz OWAZLAULYJVJCD-MRVPVSSYSA-N 2 0 153.229 -0.012 10 0 ABAERP NC(=[NH2+])NC(=[NH2+])N1CC[C@@H](F)C1 575517588 352498143 /nfs/dbraw/zinc/49/81/43/352498143.db2.gz LFAQHUZEILXVHE-SCSAIBSYSA-N 2 0 173.195 -0.552 10 0 ABAERP NC(=[NH2+])NC(=[NH2+])N1CC[C@H](F)C1 575517582 352498157 /nfs/dbraw/zinc/49/81/57/352498157.db2.gz LFAQHUZEILXVHE-BYPYZUCNSA-N 2 0 173.195 -0.552 10 0 ABAERP C[C@@]1(C(N)=[NH2+])CC[NH2+]C1 575517985 352499833 /nfs/dbraw/zinc/49/98/33/352499833.db2.gz ZAXHOBOBNBWAIR-ZCFIWIBFSA-N 2 0 127.191 -0.078 10 0 ABAERP C[C@]1(C(N)=[NH2+])CC[NH2+]C1 575517984 352500193 /nfs/dbraw/zinc/50/01/93/352500193.db2.gz ZAXHOBOBNBWAIR-LURJTMIESA-N 2 0 127.191 -0.078 10 0 ABAERP [NH3+]Cc1cc(=O)[nH]c(C[NH3+])n1 575518260 352501285 /nfs/dbraw/zinc/50/12/85/352501285.db2.gz TVDUWQJPYJLJLG-UHFFFAOYSA-N 2 0 154.173 -0.900 10 0 ABAERP C[N@@H+]1C[C@](O)(C[NH3+])CC1(C)C 575520710 352513370 /nfs/dbraw/zinc/51/33/70/352513370.db2.gz 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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 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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 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C[C@@H]1C[NH2+]C[C@H]1C(=O)N[C@H](C)C[NH3+] 306187408 409546506 /nfs/dbraw/zinc/54/65/06/409546506.db2.gz ATGJGUSAAUPMCC-BWZBUEFSSA-N 2 0 185.271 -0.695 10 0 ABAERP C[C@H]1CC[NH2+]C[C@@H]1NC(=O)[C@H](C)C[NH3+] 306259559 409549896 /nfs/dbraw/zinc/54/98/96/409549896.db2.gz JJFJHUPVVDKLEV-YIZRAAEISA-N 2 0 199.298 -0.305 10 0 ABAERP C[C@H](C[NH3+])C(=O)N[C@H]1C[NH2+]CC[C@H]1C 306259557 409550167 /nfs/dbraw/zinc/55/01/67/409550167.db2.gz JJFJHUPVVDKLEV-HLTSFMKQSA-N 2 0 199.298 -0.305 10 0 ABAERP [NH3+]CC(=O)N1CCC[C@]2(CC[NH2+]C2)C1 306284044 409550343 /nfs/dbraw/zinc/55/03/43/409550343.db2.gz JBCUITSKDOSDMB-SNVBAGLBSA-N 2 0 197.282 -0.453 10 0 ABAERP [NH3+]CC(=O)N1CCC[C@@]2(CC[NH2+]C2)C1 306284043 409550396 /nfs/dbraw/zinc/55/03/96/409550396.db2.gz JBCUITSKDOSDMB-JTQLQIEISA-N 2 0 197.282 -0.453 10 0 ABAERP C[C@H](C[NH3+])C(=O)N[C@@H]1C[NH2+]CC[C@H]1C 306259558 409550740 /nfs/dbraw/zinc/55/07/40/409550740.db2.gz JJFJHUPVVDKLEV-IWSPIJDZSA-N 2 0 199.298 -0.305 10 0 ABAERP 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FUDPSZKSPAXHOZ-NKWVEPMBSA-N 2 0 173.260 -0.423 10 0 ABAERP [NH3+]CCOCCN1CC2CC1(C[NH3+])C2 662304418 409714274 /nfs/dbraw/zinc/71/42/74/409714274.db2.gz RSAXMFRSLRSOOZ-UHFFFAOYSA-N 2 0 199.298 -0.615 10 0 ABAERP C[NH2+]CCCN1CC[C@@H](F)[C@H]([NH3+])C1 662324315 409714530 /nfs/dbraw/zinc/71/45/30/409714530.db2.gz UZKNWCAHPSMYLW-RKDXNWHRSA-N 2 0 189.278 -0.033 10 0 ABAERP [NH3+]CCCN1CC[C@@H](F)[C@H]([NH3+])C1 662323249 409715148 /nfs/dbraw/zinc/71/51/48/409715148.db2.gz NDRRLHSLQFVTHM-HTQZYQBOSA-N 2 0 175.251 -0.294 10 0 ABAERP C[C@@H]([NH3+])CCNC(=O)C[C@@H](C)[NH3+] 308380160 409715159 /nfs/dbraw/zinc/71/51/59/409715159.db2.gz PWEIIHZMJJXEPO-RNFRBKRXSA-N 2 0 173.260 -0.423 10 0 ABAERP C[C@H]([NH3+])CCC(=O)NC[C@@H](C)[NH3+] 308387047 409715312 /nfs/dbraw/zinc/71/53/12/409715312.db2.gz VIPSBBAVBAKBLF-NKWVEPMBSA-N 2 0 173.260 -0.423 10 0 ABAERP CCC[C@@H]([NH3+])C(=O)NC[C@@H](C)[NH3+] 308381747 409715555 /nfs/dbraw/zinc/71/55/55/409715555.db2.gz QTFKJFHETKMCQZ-RNFRBKRXSA-N 2 0 173.260 -0.423 10 0 ABAERP C[C@@H]([NH3+])CCNC(=O)[C@H]1CC[NH2+]1 308368664 409715784 /nfs/dbraw/zinc/71/57/84/409715784.db2.gz JGRMGMBMJMKYSF-RNFRBKRXSA-N 2 0 171.244 -0.798 10 0 ABAERP C[C@@H]([NH3+])CCC(=O)N[C@H](C)C[NH3+] 308363598 409716112 /nfs/dbraw/zinc/71/61/12/409716112.db2.gz FUDPSZKSPAXHOZ-RNFRBKRXSA-N 2 0 173.260 -0.423 10 0 ABAERP C[C@@H]([NH3+])CCNC(=O)C(C)(C)[NH3+] 308381188 409716166 /nfs/dbraw/zinc/71/61/66/409716166.db2.gz QNXSSEVHEBFBOQ-ZCFIWIBFSA-N 2 0 173.260 -0.423 10 0 ABAERP C[C@H]([NH3+])CNC(=O)CC[C@@H](C)[NH3+] 308387049 409716406 /nfs/dbraw/zinc/71/64/06/409716406.db2.gz VIPSBBAVBAKBLF-RQJHMYQMSA-N 2 0 173.260 -0.423 10 0 ABAERP C[C@@H]([NH3+])CN1CC[C@@H](F)[C@H]([NH3+])C1 662323565 409716407 /nfs/dbraw/zinc/71/64/07/409716407.db2.gz NPXLHBJVBHVNMJ-BWZBUEFSSA-N 2 0 175.251 -0.295 10 0 ABAERP CCC[C@@H]([NH3+])C(=O)NC[C@H](C)[NH3+] 308381741 409716547 /nfs/dbraw/zinc/71/65/47/409716547.db2.gz QTFKJFHETKMCQZ-NKWVEPMBSA-N 2 0 173.260 -0.423 10 0 ABAERP [NH3+]CCN1CC[C@@H](F)[C@H]([NH3+])C1 662323956 409716601 /nfs/dbraw/zinc/71/66/01/409716601.db2.gz QTARITRADFJSGM-RNFRBKRXSA-N 2 0 161.224 -0.684 10 0 ABAERP C[C@H]([NH3+])CN1CC[C@@H](F)[C@H]([NH3+])C1 662323566 409716782 /nfs/dbraw/zinc/71/67/82/409716782.db2.gz NPXLHBJVBHVNMJ-XLPZGREQSA-N 2 0 175.251 -0.295 10 0 ABAERP C[C@H]([NH3+])CCC(=O)NC[C@H](C)[NH3+] 308387046 409716793 /nfs/dbraw/zinc/71/67/93/409716793.db2.gz VIPSBBAVBAKBLF-BQBZGAKWSA-N 2 0 173.260 -0.423 10 0 ABAERP CC[C@@H]([NH3+])C(=O)NC[C@H](C)[NH2+]C 308372148 409716814 /nfs/dbraw/zinc/71/68/14/409716814.db2.gz LJRIKLCUZZLBRQ-NKWVEPMBSA-N 2 0 173.260 -0.552 10 0 ABAERP [NH3+]CCCN1CC2CC1(C[NH3+])C2 662305158 409717535 /nfs/dbraw/zinc/71/75/35/409717535.db2.gz ZUAHCONYNANRMC-UHFFFAOYSA-N 2 0 169.272 -0.242 10 0 ABAERP CC(C)C[NH2+]C[C@@H]1C[NH2+]C[C@@H]1O 308396331 409718178 /nfs/dbraw/zinc/71/81/78/409718178.db2.gz DSWWEHFJOZRZII-BDAKNGLRSA-N 2 0 172.272 -0.188 10 0 ABAERP CC(C)C[NH2+]C[C@@H]1C[NH2+]C[C@H]1O 308396336 409718242 /nfs/dbraw/zinc/71/82/42/409718242.db2.gz DSWWEHFJOZRZII-RKDXNWHRSA-N 2 0 172.272 -0.188 10 0 ABAERP [NH3+]CCNC(=O)CC[C@H]1CCC[NH2+]1 308397979 409718317 /nfs/dbraw/zinc/71/83/17/409718317.db2.gz GMFZPMXDSMMVOQ-MRVPVSSYSA-N 2 0 185.271 -0.407 10 0 ABAERP CC(C)C[NH2+]C[C@H]1C[NH2+]C[C@@H]1O 308396334 409718406 /nfs/dbraw/zinc/71/84/06/409718406.db2.gz DSWWEHFJOZRZII-IUCAKERBSA-N 2 0 172.272 -0.188 10 0 ABAERP CCC[C@H]([NH3+])C(=O)NCC[NH2+]C 308416116 409718523 /nfs/dbraw/zinc/71/85/23/409718523.db2.gz QWMGXNQZVUOYPL-ZETCQYMHSA-N 2 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 CN(CC[NH3+])[C@H](C[NH3+])C(F)(F)F 662333290 409720196 /nfs/dbraw/zinc/72/01/96/409720196.db2.gz WOBKPHXJJWJIST-RXMQYKEDSA-N 2 0 185.193 -0.234 10 0 ABAERP CC[C@@H]([NH3+])C(=O)NCC[C@@H](C)[NH3+] 308403761 409720615 /nfs/dbraw/zinc/72/06/15/409720615.db2.gz KFLLNFQQQBWODL-RNFRBKRXSA-N 2 0 173.260 -0.423 10 0 ABAERP CN(CC[NH3+])[C@@H](C[NH3+])C(F)(F)F 662333293 409721086 /nfs/dbraw/zinc/72/10/86/409721086.db2.gz WOBKPHXJJWJIST-YFKPBYRVSA-N 2 0 185.193 -0.234 10 0 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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 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CC(C)[C@H]([NH3+])C(=O)N[C@@H](C[NH3+])C1CC1 308833018 409752789 /nfs/dbraw/zinc/75/27/89/409752789.db2.gz KFHWFNMYHNXLGK-IUCAKERBSA-N 2 0 199.298 -0.177 10 0 ABAERP C[NH2+][C@@H](C)C(=O)N1CC2CC1(C[NH3+])C2 662684607 409753082 /nfs/dbraw/zinc/75/30/82/409753082.db2.gz XACMTZWNBOEDAT-JEUQWKINSA-N 2 0 197.282 -0.456 10 0 ABAERP CC(C)([NH3+])CNC(=O)C[C@H]1CC[NH2+]C1 308822981 409753101 /nfs/dbraw/zinc/75/31/01/409753101.db2.gz HCQSVJIEQNSKCZ-MRVPVSSYSA-N 2 0 199.298 -0.161 10 0 ABAERP 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 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CC(C)[C@@H]([NH3+])C(=O)NC[C@@H]1CC[NH2+]C1 308834743 409753364 /nfs/dbraw/zinc/75/33/64/409753364.db2.gz KTAQSZIZLFYJCA-RKDXNWHRSA-N 2 0 199.298 -0.305 10 0 ABAERP CC(C)[C@H]([NH3+])C(=O)NC[C@@H]1CC[NH2+]C1 308834740 409753406 /nfs/dbraw/zinc/75/34/06/409753406.db2.gz KTAQSZIZLFYJCA-BDAKNGLRSA-N 2 0 199.298 -0.305 10 0 ABAERP [NH3+]CC12CC(CN1C(=O)[C@H]1CC[NH2+]1)C2 662681436 409753413 /nfs/dbraw/zinc/75/34/13/409753413.db2.gz DMMCTGJIGUQXNH-CCNFQMFXSA-N 2 0 195.266 -0.702 10 0 ABAERP CC(C)[C@@H]([NH3+])C(=O)N[C@@H](C[NH3+])C1CC1 308833017 409753459 /nfs/dbraw/zinc/75/34/59/409753459.db2.gz KFHWFNMYHNXLGK-DTWKUNHWSA-N 2 0 199.298 -0.177 10 0 ABAERP CC(C)[C@@H]1[NH2+]CC[C@H]1C(=O)NCC[NH3+] 308845711 409753488 /nfs/dbraw/zinc/75/34/88/409753488.db2.gz PHVLELHJDHTBFN-BDAKNGLRSA-N 2 0 199.298 -0.305 10 0 ABAERP C[NH2+]CCCNC(=O)[C@H]1CC[NH2+]C1 308738283 409753500 /nfs/dbraw/zinc/75/35/00/409753500.db2.gz MYVBSRIKYCQERM-QMMMGPOBSA-N 2 0 185.271 -0.678 10 0 ABAERP CC(C)[C@@H]([NH3+])C(=O)NC[C@H]1CC[NH2+]C1 308834741 409753581 /nfs/dbraw/zinc/75/35/81/409753581.db2.gz KTAQSZIZLFYJCA-DTWKUNHWSA-N 2 0 199.298 -0.305 10 0 ABAERP C[C@H]1C[NH2+]CCN1C(=O)CCCC[NH3+] 308816531 409753717 /nfs/dbraw/zinc/75/37/17/409753717.db2.gz FFEFUVICPITAKR-VIFPVBQESA-N 2 0 199.298 -0.064 10 0 ABAERP CC(C)[C@@H]([NH3+])CNC(=O)[C@@H]1CC[NH2+]C1 308839288 409753731 /nfs/dbraw/zinc/75/37/31/409753731.db2.gz MRVHZFFXCPEKJG-BDAKNGLRSA-N 2 0 199.298 -0.305 10 0 ABAERP CCC[C@@H]([NH3+])C(=O)NC[C@H]1CCC[NH2+]1 308841900 409753748 /nfs/dbraw/zinc/75/37/48/409753748.db2.gz KLECSMANYOMXNU-RKDXNWHRSA-N 2 0 199.298 -0.018 10 0 ABAERP CC(C)[C@H]([NH3+])C(=O)NC[C@H]1CC[NH2+]C1 308834742 409753992 /nfs/dbraw/zinc/75/39/92/409753992.db2.gz KTAQSZIZLFYJCA-IUCAKERBSA-N 2 0 199.298 -0.305 10 0 ABAERP C[NH2+]CCCNC(=O)[C@@H]1CC[NH2+]C1 308738282 409754050 /nfs/dbraw/zinc/75/40/50/409754050.db2.gz MYVBSRIKYCQERM-MRVPVSSYSA-N 2 0 185.271 -0.678 10 0 ABAERP 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/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 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HTQIDBXHSVZOCN-RKDXNWHRSA-N 2 0 199.298 -0.162 10 0 ABAERP CC[C@H]([NH3+])C(=O)N[C@@H]1CCC[C@@H]1C[NH3+] 309000257 409764291 /nfs/dbraw/zinc/76/42/91/409764291.db2.gz NWFBHKKFLQIIBM-HRDYMLBCSA-N 2 0 199.298 -0.033 10 0 ABAERP CC(C)[C@H]([NH3+])CCNC(=O)C1([NH3+])CC1 662924599 409764317 /nfs/dbraw/zinc/76/43/17/409764317.db2.gz DCOKJHXVGZGCBF-MRVPVSSYSA-N 2 0 199.298 -0.033 10 0 ABAERP CC[C@H]([NH3+])C(=O)N[C@@H]1CCC[C@H]1C[NH3+] 309000259 409764475 /nfs/dbraw/zinc/76/44/75/409764475.db2.gz NWFBHKKFLQIIBM-XHNCKOQMSA-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 308994423 409764581 /nfs/dbraw/zinc/76/45/81/409764581.db2.gz MBAVRVCEGMTAFM-HLTSFMKQSA-N 2 0 199.298 -0.081 10 0 ABAERP [NH3+]CCCC(=O)N[C@H]1CCC[C@@H]1C[NH3+] 308996662 409764795 /nfs/dbraw/zinc/76/47/95/409764795.db2.gz MSXMIZDPDUWIMB-BDAKNGLRSA-N 2 0 199.298 -0.031 10 0 ABAERP [NH3+]CCCC(=O)N[C@@H]1CCC[C@H]1C[NH3+] 308996664 409764894 /nfs/dbraw/zinc/76/48/94/409764894.db2.gz MSXMIZDPDUWIMB-DTWKUNHWSA-N 2 0 199.298 -0.031 10 0 ABAERP C[NH2+]CCC(=O)N[C@H]1CCC[C@H]1C[NH3+] 308975309 409764932 /nfs/dbraw/zinc/76/49/32/409764932.db2.gz GMVKJTPTFFZCMF-IUCAKERBSA-N 2 0 199.298 -0.161 10 0 ABAERP CCC[C@@H]([NH3+])C(=O)NCC[NH2+]C1CC1 309004083 409764938 /nfs/dbraw/zinc/76/49/38/409764938.db2.gz OZDGXNKHFWUCJD-SECBINFHSA-N 2 0 199.298 -0.018 10 0 ABAERP C[NH2+]C[C@H](C)NC(=O)[C@@H]1CCC[NH2+]C1 662953399 409765107 /nfs/dbraw/zinc/76/51/07/409765107.db2.gz NLSIFNILKHCVQH-DTWKUNHWSA-N 2 0 199.298 -0.290 10 0 ABAERP C[C@H]1[NH2+]CCC[C@H]1NC(=O)CCC[NH3+] 309100388 409766063 /nfs/dbraw/zinc/76/60/63/409766063.db2.gz FLBXVJJSEYMQNA-RKDXNWHRSA-N 2 0 199.298 -0.018 10 0 ABAERP C[C@H]1[NH2+]CCC[C@@H]1NC(=O)CCC[NH3+] 309100385 409765777 /nfs/dbraw/zinc/76/57/77/409765777.db2.gz FLBXVJJSEYMQNA-BDAKNGLRSA-N 2 0 199.298 -0.018 10 0 ABAERP CCC[C@H]([NH3+])C(=O)N1CC[C@@H]([NH2+]C)C1 309095339 409765965 /nfs/dbraw/zinc/76/59/65/409765965.db2.gz CNVILENHRACCEC-BDAKNGLRSA-N 2 0 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/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 CN(C(=O)CC[NH3+])[C@@H]1CCC[NH2+]CC1 309132051 409771236 /nfs/dbraw/zinc/77/12/36/409771236.db2.gz RFDJOJRIFBLNDB-SECBINFHSA-N 2 0 199.298 -0.064 10 0 ABAERP C[C@@H]([NH3+])CCC(=O)NC[C@H]([NH3+])C1CC1 309114865 409771319 /nfs/dbraw/zinc/77/13/19/409771319.db2.gz LAPDFHGRJJUYIE-APPZFPTMSA-N 2 0 199.298 -0.033 10 0 ABAERP CC[NH2+]CCNC(=O)[C@@H]1CC[C@@H]([NH3+])C1 309120128 409771357 /nfs/dbraw/zinc/77/13/57/409771357.db2.gz NIUGCSURCYMKNQ-RKDXNWHRSA-N 2 0 199.298 -0.161 10 0 ABAERP C[NH2+][C@H](C)CNC(=O)CC1([NH3+])CCC1 309101461 409771516 /nfs/dbraw/zinc/77/15/16/409771516.db2.gz FYMODJJJLOQWTA-MRVPVSSYSA-N 2 0 199.298 -0.018 10 0 ABAERP C[NH2+]CCNC(=O)C1CCC([NH3+])CC1 309107084 409771522 /nfs/dbraw/zinc/77/15/22/409771522.db2.gz ILCGWYFFAPZEFR-UHFFFAOYSA-N 2 0 199.298 -0.161 10 0 ABAERP C[C@@H](C[NH3+])CNC(=O)[C@@]1(C)CCC[NH2+]1 309122114 409771613 /nfs/dbraw/zinc/77/16/13/409771613.db2.gz OGUQOFMWOPIIBN-WCBMZHEXSA-N 2 0 199.298 -0.161 10 0 ABAERP C[C@@H]1C[NH2+]CC[C@H]1NC(=O)CCC[NH3+] 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 409772177 /nfs/dbraw/zinc/77/21/77/409772177.db2.gz LJEMMDNXCNFLDK-RKDXNWHRSA-N 2 0 199.298 -0.079 10 0 ABAERP CCC[C@H]([NH3+])C(=O)N1CC[C@@H](C[NH3+])C1 309115507 409772192 /nfs/dbraw/zinc/77/21/92/409772192.db2.gz LJEMMDNXCNFLDK-IUCAKERBSA-N 2 0 199.298 -0.079 10 0 ABAERP C[NH2+][C@H](C)CNC(=O)[C@@H]1CC[C@H]([NH3+])C1 309158398 409772320 /nfs/dbraw/zinc/77/23/20/409772320.db2.gz YAUYRNCJTSGJDH-HLTSFMKQSA-N 2 0 199.298 -0.162 10 0 ABAERP C[NH2+][C@@H](C)CNC(=O)CC1([NH3+])CCC1 309101462 409772247 /nfs/dbraw/zinc/77/22/47/409772247.db2.gz FYMODJJJLOQWTA-QMMMGPOBSA-N 2 0 199.298 -0.018 10 0 ABAERP C[C@H](C[NH3+])C(=O)NCC[C@H]1CC[NH2+]C1 309104690 409772271 /nfs/dbraw/zinc/77/22/71/409772271.db2.gz HKJFUJYBXCGTRK-RKDXNWHRSA-N 2 0 199.298 -0.303 10 0 ABAERP C[C@H]([NH3+])CCC(=O)N[C@@H]1CCC[NH2+]C1 309137424 409772393 /nfs/dbraw/zinc/77/23/93/409772393.db2.gz SHSUVORAGIINOG-DTWKUNHWSA-N 2 0 199.298 -0.018 10 0 ABAERP C[C@@H](C[NH3+])C(=O)NCC[C@H]1CC[NH2+]C1 309104688 409772406 /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 BHWIVGKKBBXSRN-UHFFFAOYSA-N 2 0 199.298 -0.338 10 0 ABAERP CC[NH+](CC)CC(=O)N1CC[C@@H]([NH3+])C1 309655495 409775780 /nfs/dbraw/zinc/77/57/80/409775780.db2.gz YYKZGNIZAIFTEX-SECBINFHSA-N 2 0 199.298 -0.112 10 0 ABAERP CN(C[C@]12C[NH2+]C[C@H]1C2)C1C[NH2+]C1 663493292 409781847 /nfs/dbraw/zinc/78/18/47/409781847.db2.gz HFDZVCKNNYGBRU-SCZZXKLOSA-N 2 0 181.283 -0.501 10 0 ABAERP CN(C[C@@]12C[NH2+]C[C@@H]1C2)C1C[NH2+]C1 663493357 409782893 /nfs/dbraw/zinc/78/28/93/409782893.db2.gz HFDZVCKNNYGBRU-WCBMZHEXSA-N 2 0 181.283 -0.501 10 0 ABAERP C[C@H]([NH3+])[C@H](C)NC[C@]12C[NH2+]C[C@H]1C2 663499206 409784122 /nfs/dbraw/zinc/78/41/22/409784122.db2.gz VBTJNCCTZGFINJ-QEYWKRMJSA-N 2 0 183.299 -0.079 10 0 ABAERP C[C@H]([NH3+])[C@H](C)NC[C@@]12C[NH2+]C[C@@H]1C2 663498877 409784422 /nfs/dbraw/zinc/78/44/22/409784422.db2.gz VBTJNCCTZGFINJ-AATLWQCWSA-N 2 0 183.299 -0.079 10 0 ABAERP [NH3+]CCCNCC12CC(C[NH2+]1)C2 663501240 409784912 /nfs/dbraw/zinc/78/49/12/409784912.db2.gz STDULELBIUVXCG-UHFFFAOYSA-N 2 0 169.272 -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 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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 WFHLHJRIHCWBAU-GRQBKTHUSA-N 2 0 144.218 -0.554 10 0 ABAERP COCC[NH2+]C1CC([NH3+])C1 87651038 573995451 /nfs/dbraw/zinc/99/54/51/573995451.db2.gz YHHRPWBSJSCNPZ-UHFFFAOYSA-N 2 0 144.218 -0.288 10 0 ABAERP C[C@H](O)CC[NH2+]C1CC([NH3+])C1 87652044 573995479 /nfs/dbraw/zinc/99/54/79/573995479.db2.gz SDQWTGZXDCMFRP-KKMMWDRVSA-N 2 0 158.245 -0.163 10 0 ABAERP [NH3+]C1CC([NH2+][C@@H]2CCCCNC2=O)C1 87651432 573995516 /nfs/dbraw/zinc/99/55/16/573995516.db2.gz SEXZTKPTEUUBKW-AMDVSUOASA-N 2 0 197.282 -0.266 10 0 ABAERP [NH3+]C1CC([NH2+]CCO)C1 87651307 573995595 /nfs/dbraw/zinc/99/55/95/573995595.db2.gz MMGXRBHVWIRDAK-UHFFFAOYSA-N 2 0 130.191 -0.942 10 0 ABAERP C[N@@H+]1CC[C@@H](NC2CC([NH3+])C2)C1 87651747 573995602 /nfs/dbraw/zinc/99/56/02/573995602.db2.gz MXVGJSFALYVLFR-QJAFJHJLSA-N 2 0 169.272 -0.230 10 0 ABAERP C[NH+](C)CCNC1CC([NH3+])C1 87651015 573995689 /nfs/dbraw/zinc/99/56/89/573995689.db2.gz OVSKWDOYSNJXGT-UHFFFAOYSA-N 2 0 157.261 -0.373 10 0 ABAERP [NH3+]C1CC([NH2+]C[C@@H]2COCCO2)C1 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 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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 LOCGQZHVFDUDHB-BDAKNGLRSA-N 2 0 199.298 -0.290 10 0 ABAERP C[C@@H](C[NH3+])NC(=O)[C@H]1CC[NH2+]C1 82240033 630031964 /nfs/dbraw/zinc/03/19/64/630031964.db2.gz GGCIJDTZFBSTIA-BQBZGAKWSA-N 2 0 171.244 -0.941 10 0 ABAERP [NH3+][C@@H]1C[C@@H](NC2C[NH2+]C2)C12CCC2 925693585 630034928 /nfs/dbraw/zinc/03/49/28/630034928.db2.gz PPOOZDLLXDTMKF-RKDXNWHRSA-N 2 0 181.283 -0.182 10 0 ABAERP [NH3+][C@H]1C[C@@H](NC2C[NH2+]C2)C12CCC2 925693581 630035005 /nfs/dbraw/zinc/03/50/05/630035005.db2.gz PPOOZDLLXDTMKF-DTWKUNHWSA-N 2 0 181.283 -0.182 10 0 ABAERP [NH3+][C@@H]1C[C@H](NC2C[NH2+]C2)C12CCC2 925693579 630035408 /nfs/dbraw/zinc/03/54/08/630035408.db2.gz PPOOZDLLXDTMKF-BDAKNGLRSA-N 2 0 181.283 -0.182 10 0 ABAERP [NH3+][C@H]1C[C@H](NC2C[NH2+]C2)C12CCC2 925693583 630035507 /nfs/dbraw/zinc/03/55/07/630035507.db2.gz PPOOZDLLXDTMKF-IUCAKERBSA-N 2 0 181.283 -0.182 10 0 ABAERP C[C@@H](C[NH3+])NC(=O)[C@@H]1CC[NH2+]C1 82240031 630062191 /nfs/dbraw/zinc/06/21/91/630062191.db2.gz GGCIJDTZFBSTIA-NKWVEPMBSA-N 2 0 171.244 -0.941 10 0 ABAERP [NH3+]C[C@@H]1CCC[C@H]1[NH2+][C@H]1CNOC1 925865578 630063010 /nfs/dbraw/zinc/06/30/10/630063010.db2.gz GMLWOTAVCUQXTJ-XHNCKOQMSA-N 2 0 185.271 -0.393 10 0 ABAERP C[C@@H](CCCC[NH3+])[NH2+][C@H]1CNOC1 925865516 630063173 /nfs/dbraw/zinc/06/31/73/630063173.db2.gz RUMSPFHCKSCZAC-IUCAKERBSA-N 2 0 187.287 -0.003 10 0 ABAERP [NH3+][C@H]1CCC[C@H]([NH2+][C@@H]2CNOC2)C1 925860406 630063180 /nfs/dbraw/zinc/06/31/80/630063180.db2.gz QDVBRTLWZGFEJG-XHNCKOQMSA-N 2 0 185.271 -0.251 10 0 ABAERP [NH3+]C[C@@H]1CCCC[C@H]1[NH2+][C@@H]1CNOC1 925860342 630063244 /nfs/dbraw/zinc/06/32/44/630063244.db2.gz OZCVZTKCCZGZLD-IVZWLZJFSA-N 2 0 199.298 -0.003 10 0 ABAERP [NH3+]C[C@@H]1CCC[C@H]1[NH2+][C@@H]1CNOC1 925859263 630063379 /nfs/dbraw/zinc/06/33/79/630063379.db2.gz GMLWOTAVCUQXTJ-DJLDLDEBSA-N 2 0 185.271 -0.393 10 0 ABAERP [NH3+]C[C@H]1CCC[C@H]1[NH2+][C@@H]1CNOC1 925859269 630063446 /nfs/dbraw/zinc/06/34/46/630063446.db2.gz GMLWOTAVCUQXTJ-IWSPIJDZSA-N 2 0 185.271 -0.393 10 0 ABAERP [NH3+][C@@H]1CCC[C@H]([NH2+][C@@H]2CNOC2)C1 925860401 630063502 /nfs/dbraw/zinc/06/35/02/630063502.db2.gz QDVBRTLWZGFEJG-HRDYMLBCSA-N 2 0 185.271 -0.251 10 0 ABAERP [NH3+]C[C@@H]1CCC[C@@H]1[NH2+][C@@H]1CNOC1 925859270 630063590 /nfs/dbraw/zinc/06/35/90/630063590.db2.gz GMLWOTAVCUQXTJ-YIZRAAEISA-N 2 0 185.271 -0.393 10 0 ABAERP C[C@@H]([NH3+])C[C@@H](C)[NH2+][C@H]1CNOC1 925866524 630063641 /nfs/dbraw/zinc/06/36/41/630063641.db2.gz MAVIKOGXZMPVFN-PRJMDXOYSA-N 2 0 173.260 -0.395 10 0 ABAERP [NH3+]C[C@H]1CCCC[C@@H]1[NH2+][C@@H]1CNOC1 925860341 630063782 /nfs/dbraw/zinc/06/37/82/630063782.db2.gz OZCVZTKCCZGZLD-BBBLOLIVSA-N 2 0 199.298 -0.003 10 0 ABAERP C[C@H](CCCC[NH3+])[NH2+][C@H]1CNOC1 925865515 630063892 /nfs/dbraw/zinc/06/38/92/630063892.db2.gz RUMSPFHCKSCZAC-BDAKNGLRSA-N 2 0 187.287 -0.003 10 0 ABAERP C[C@H]([NH3+])C[C@H](C)[NH2+][C@@H]1CNOC1 925859973 630063895 /nfs/dbraw/zinc/06/38/95/630063895.db2.gz MAVIKOGXZMPVFN-BIIVOSGPSA-N 2 0 173.260 -0.395 10 0 ABAERP [NH3+][C@H]1CCC[C@@H]([NH2+][C@@H]2CNOC2)C1 925860397 630063909 /nfs/dbraw/zinc/06/39/09/630063909.db2.gz QDVBRTLWZGFEJG-DJLDLDEBSA-N 2 0 185.271 -0.251 10 0 ABAERP 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[NH3+][C@@H]1C[C@@H]2CC[C@H](C1)[N@@H+]2CCO 238658498 1169421576 /nfs/dbraw/zinc/42/15/76/1169421576.db2.gz UFJYUPVEULMNKC-AYMMMOKOSA-N 2 0 170.256 -0.067 10 0 ABAERP 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 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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 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/nfs/dbraw/zinc/25/37/60/1170253760.db2.gz BUEHHUAOQPQPLT-ZKCHVHJHSA-N 2 0 183.255 -0.941 10 0 ABAERP CN(CC[NH3+])C(=O)C[C@H]1CC[NH2+]C1 1327595731 1170253864 /nfs/dbraw/zinc/25/38/64/1170253864.db2.gz BSQRXTWCZAUQSG-MRVPVSSYSA-N 2 0 185.271 -0.597 10 0 ABAERP [NH3+]C1(CC(=O)NCC2C[NH2+]C2)CC1 1327927444 1170258540 /nfs/dbraw/zinc/25/85/40/1170258540.db2.gz GFINGCDMWJCEPL-UHFFFAOYSA-N 2 0 183.255 -0.797 10 0 ABAERP C[NH2+][C@@H](C)CCNC(=O)[C@@H]1C[C@@H]1[NH3+] 1328219068 1170259157 /nfs/dbraw/zinc/25/91/57/1170259157.db2.gz CCIDAUQZXKERHQ-RNJXMRFFSA-N 2 0 185.271 -0.552 10 0 ABAERP C[NH2+][C@H](C)CCNC(=O)[C@@H]1C[C@@H]1[NH3+] 1328219067 1170259823 /nfs/dbraw/zinc/25/98/23/1170259823.db2.gz CCIDAUQZXKERHQ-PRJMDXOYSA-N 2 0 185.271 -0.552 10 0 ABAERP [NH3+]CCC(=O)N1CC2CC1(C[NH3+])C2 1328455142 1170262582 /nfs/dbraw/zinc/26/25/82/1170262582.db2.gz OBRGWDVLVFJONT-UHFFFAOYSA-N 2 0 183.255 -0.715 10 0 ABAERP C[NH+](C)[C@H]1C[C@@H](CNC(=O)CC[NH3+])C1 1329099332 1170265874 /nfs/dbraw/zinc/26/58/74/1170265874.db2.gz ISNVTPYOEIEGOT-DTORHVGOSA-N 2 0 199.298 -0.208 10 0 ABAERP [NH3+]C1(CN[C@H]2CC[NH2+]C2)CCOCC1 1329148532 1170265947 /nfs/dbraw/zinc/26/59/47/1170265947.db2.gz KGZGNEKCMFQGBY-VIFPVBQESA-N 2 0 199.298 -0.554 10 0 ABAERP [NH3+]C1(CN[C@@H]2CC[NH2+]C2)CCOCC1 1329148530 1170266811 /nfs/dbraw/zinc/26/68/11/1170266811.db2.gz KGZGNEKCMFQGBY-SECBINFHSA-N 2 0 199.298 -0.554 10 0 ABAERP C[C@H]([NH3+])C[C@H](C)[NH2+][C@H]1C[C@H](C(N)=O)C1 1329597308 1170268743 /nfs/dbraw/zinc/26/87/43/1170268743.db2.gz VTXRCSWXVUFOEJ-JBDRJPRFSA-N 2 0 199.298 -0.034 10 0 ABAERP C[C@H]([NH3+])C[C@@H](C)[NH2+][C@H]1C[C@H](C(N)=O)C1 1329597309 1170268819 /nfs/dbraw/zinc/26/88/19/1170268819.db2.gz VTXRCSWXVUFOEJ-KZVJFYERSA-N 2 0 199.298 -0.034 10 0 ABAERP C[C@@H]([NH3+])C[C@@H](C)[NH2+][C@H]1C[C@H](C(N)=O)C1 1329597306 1170269752 /nfs/dbraw/zinc/26/97/52/1170269752.db2.gz VTXRCSWXVUFOEJ-FNCVBFRFSA-N 2 0 199.298 -0.034 10 0 ABAERP C[C@@H](C[C@@H](C)[NH3+])[NH2+][C@H]1C[C@H](C(N)=O)C1 1329597305 1170270263 /nfs/dbraw/zinc/27/02/63/1170270263.db2.gz VTXRCSWXVUFOEJ-BZNPZCIMSA-N 2 0 199.298 -0.034 10 0 ABAERP C[C@H](NC(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21)[C@@H](C)[NH3+] 1329704732 1170271700 /nfs/dbraw/zinc/27/17/00/1170271700.db2.gz XEQODBUJTFIJQM-ZTKNNBQKSA-N 2 0 197.282 -0.554 10 0 ABAERP C[C@@H]([NH3+])[C@@H](C)NC(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21 1329704727 1170271974 /nfs/dbraw/zinc/27/19/74/1170271974.db2.gz XEQODBUJTFIJQM-XGQMLPDNSA-N 2 0 197.282 -0.554 10 0 ABAERP C[C@H]([NH3+])[C@H](C)NC(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21 1329704726 1170272221 /nfs/dbraw/zinc/27/22/21/1170272221.db2.gz XEQODBUJTFIJQM-VCQFTWBDSA-N 2 0 197.282 -0.554 10 0 ABAERP C[C@H]([NH3+])[C@@H](C)NC(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21 1329704723 1170272577 /nfs/dbraw/zinc/27/25/77/1170272577.db2.gz XEQODBUJTFIJQM-QKAWAISNSA-N 2 0 197.282 -0.554 10 0 ABAERP C[C@H]([NH3+])[C@H](C)NC(=O)C[C@H]1CC[NH2+]C1 1329922943 1170273894 /nfs/dbraw/zinc/27/38/94/1170273894.db2.gz CMDCFRPDJKGCMS-XHNCKOQMSA-N 2 0 199.298 -0.162 10 0 ABAERP C[C@@H]([NH3+])[C@@H](C)NC(=O)C[C@H]1CC[NH2+]C1 1329922942 1170274851 /nfs/dbraw/zinc/27/48/51/1170274851.db2.gz CMDCFRPDJKGCMS-IWSPIJDZSA-N 2 0 199.298 -0.162 10 0 ABAERP C[NH+](C)[C@H]1C[C@@H](C[NH2+]CCC(N)=O)C1 1329965586 1170274882 /nfs/dbraw/zinc/27/48/82/1170274882.db2.gz UKJKVEATZVAMAF-DTORHVGOSA-N 2 0 199.298 -0.208 10 0 ABAERP C[C@H](NC(=O)C[C@H]1CC[NH2+]C1)[C@@H](C)[NH3+] 1329922941 1170275218 /nfs/dbraw/zinc/27/52/18/1170275218.db2.gz CMDCFRPDJKGCMS-HRDYMLBCSA-N 2 0 199.298 -0.162 10 0 ABAERP C[C@H]([NH3+])[C@@H](C)NC(=O)C[C@H]1CC[NH2+]C1 1329922940 1170275796 /nfs/dbraw/zinc/27/57/96/1170275796.db2.gz CMDCFRPDJKGCMS-DJLDLDEBSA-N 2 0 199.298 -0.162 10 0 ABAERP [NH3+]CCCNC(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21 1330081276 1170277966 /nfs/dbraw/zinc/27/79/66/1170277966.db2.gz HZWAGEMHBSUBIU-BIIVOSGPSA-N 2 0 183.255 -0.941 10 0 ABAERP C[NH2+]C1CCN(C(=O)[C@H](C)[NH2+]C)CC1 1330584654 1170280720 /nfs/dbraw/zinc/28/07/20/1170280720.db2.gz LMXRXRQPHSKSKR-QMMMGPOBSA-N 2 0 199.298 -0.195 10 0 ABAERP C[C@H]([NH3+])Cc1nc(C2(N)CC2)no1 1332034707 1170299430 /nfs/dbraw/zinc/29/94/30/1170299430.db2.gz MOOLFWVTRGOZON-YFKPBYRVSA-N 2 0 182.227 -0.093 10 0 ABAERP CC1(c2nc(C3(N)CC3)no2)C[NH2+]C1 1332060746 1170299459 /nfs/dbraw/zinc/29/94/59/1170299459.db2.gz LYUBEDGACYIFQE-UHFFFAOYSA-N 2 0 194.238 -0.122 10 0 ABAERP Cc1cc(CNC(C[NH3+])C[NH3+])ncn1 1332335260 1170303509 /nfs/dbraw/zinc/30/35/09/1170303509.db2.gz RTIKRVIDXIUNRA-UHFFFAOYSA-N 2 0 195.270 -0.839 10 0 ABAERP FCCN1CC[NH2+]CC[NH2+]CC1 1332335327 1170304725 /nfs/dbraw/zinc/30/47/25/1170304725.db2.gz ULHSHRJEOHWMJO-UHFFFAOYSA-N 2 0 175.251 -0.549 10 0 ABAERP [NH3+]CC(=O)NCCC1(C[NH3+])CC1 1332505355 1170307357 /nfs/dbraw/zinc/30/73/57/1170307357.db2.gz BESKARIJWXBETB-UHFFFAOYSA-N 2 0 171.244 -0.810 10 0 ABAERP [NH3+]CC(C[NH3+])NCCC[NH2+]C1CC1 1332816936 1170315055 /nfs/dbraw/zinc/31/50/55/1170315055.db2.gz ZQVLGBFNMNSIFC-UHFFFAOYSA-N 3 0 186.303 -0.996 10 0 ABAERP [NH3+]C[C@H]1CCN(C(=O)CC2([NH3+])CC2)C1 1333621378 1170328979 /nfs/dbraw/zinc/32/89/79/1170328979.db2.gz CHJMEGQBMNXVHB-MRVPVSSYSA-N 2 0 197.282 -0.325 10 0 ABAERP [NH3+]C[C@@H]1CCN(C(=O)CC2([NH3+])CC2)C1 1333621379 1170329644 /nfs/dbraw/zinc/32/96/44/1170329644.db2.gz CHJMEGQBMNXVHB-QMMMGPOBSA-N 2 0 197.282 -0.325 10 0 ABAERP C[C@@H](C[C@@H](C)[NH3+])[NH2+][C@H]1CCNC1=O 1333766201 1170331210 /nfs/dbraw/zinc/33/12/10/1170331210.db2.gz GSAZTITXCAIDFH-CSMHCCOUSA-N 2 0 185.271 -0.410 10 0 ABAERP C[C@H]([NH3+])C[C@H](C)[NH2+][C@H]1CCNC1=O 1333766202 1170331941 /nfs/dbraw/zinc/33/19/41/1170331941.db2.gz GSAZTITXCAIDFH-FXQIFTODSA-N 2 0 185.271 -0.410 10 0 ABAERP C[C@H]([NH3+])C[C@@H](C)[NH2+][C@H]1CCNC1=O 1333766204 1170332366 /nfs/dbraw/zinc/33/23/66/1170332366.db2.gz GSAZTITXCAIDFH-RNJXMRFFSA-N 2 0 185.271 -0.410 10 0 ABAERP C[C@@H]([NH3+])C[C@@H](C)[NH2+][C@H]1CCNC1=O 1333766203 1170333267 /nfs/dbraw/zinc/33/32/67/1170333267.db2.gz GSAZTITXCAIDFH-PRJMDXOYSA-N 2 0 185.271 -0.410 10 0 ABAERP C[C@@H]([NH3+])CN1CCC[C@]([NH3+])(CO)C1 1334336831 1170340078 /nfs/dbraw/zinc/34/00/78/1170340078.db2.gz DWZYRQXJCVKIEV-RKDXNWHRSA-N 2 0 187.287 -0.881 10 0 ABAERP C[C@@H]1CN(C[C@@H](C)[NH3+])C[C@H]1C[NH3+] 1334337843 1170340599 /nfs/dbraw/zinc/34/05/99/1170340599.db2.gz MUWKPJZQFXVBCZ-IWSPIJDZSA-N 2 0 171.288 -0.140 10 0 ABAERP C[C@@H]([NH3+])CN1CCC[C@@]([NH3+])(CO)C1 1334336821 1170341029 /nfs/dbraw/zinc/34/10/29/1170341029.db2.gz DWZYRQXJCVKIEV-BDAKNGLRSA-N 2 0 187.287 -0.881 10 0 ABAERP C[C@H]([NH3+])CN1CCC[C@@]([NH3+])(CO)C1 1334336830 1170341334 /nfs/dbraw/zinc/34/13/34/1170341334.db2.gz DWZYRQXJCVKIEV-IUCAKERBSA-N 2 0 187.287 -0.881 10 0 ABAERP C[C@H]([NH3+])CN1CCC[C@]([NH3+])(CO)C1 1334336828 1170341665 /nfs/dbraw/zinc/34/16/65/1170341665.db2.gz DWZYRQXJCVKIEV-DTWKUNHWSA-N 2 0 187.287 -0.881 10 0 ABAERP C[C@H]([NH3+])CN1C[C@@H]2C[NH2+]C[C@]2(C)C1 1335838742 1170358271 /nfs/dbraw/zinc/35/82/71/1170358271.db2.gz SHXGYJJLWBPVRJ-LPEHRKFASA-N 2 0 183.299 -0.125 10 0 ABAERP C[C@@H]([NH3+])CN1C[C@@H]2C[NH2+]C[C@]2(C)C1 1335838741 1170358404 /nfs/dbraw/zinc/35/84/04/1170358404.db2.gz SHXGYJJLWBPVRJ-KXUCPTDWSA-N 2 0 183.299 -0.125 10 0 ABAERP CC(C)(C[NH3+])CC(=O)NCC1C[NH2+]C1 1340260964 1170425705 /nfs/dbraw/zinc/42/57/05/1170425705.db2.gz DBUGSXVEARRIBX-UHFFFAOYSA-N 2 0 199.298 -0.303 10 0 ABAERP C[NH2+]C[C@@H](C)CNC(=O)[C@@H]1C[C@@H]1[NH3+] 1345809382 1170473649 /nfs/dbraw/zinc/47/36/49/1170473649.db2.gz IDSUOVVAHZNTSD-PRJMDXOYSA-N 2 0 185.271 -0.695 10 0 ABAERP [NH3+]CCCCNC(=O)[C@@H]1C[C@@H]1[NH3+] 1345829666 1170474498 /nfs/dbraw/zinc/47/44/98/1170474498.db2.gz CXSCKBFAPBNVPJ-RQJHMYQMSA-N 2 0 171.244 -0.811 10 0 ABAERP C[NH2+]C[C@H](C)CNC(=O)[C@@H]1C[C@@H]1[NH3+] 1345809383 1170475627 /nfs/dbraw/zinc/47/56/27/1170475627.db2.gz IDSUOVVAHZNTSD-RNJXMRFFSA-N 2 0 185.271 -0.695 10 0 ABAERP C[C@@H]([NH3+])[C@@H](C)NC(=O)C1CC[NH2+]CC1 1346029259 1170476500 /nfs/dbraw/zinc/47/65/00/1170476500.db2.gz MJFLMJIEISRDKR-HTQZYQBOSA-N 2 0 199.298 -0.162 10 0 ABAERP C[C@H]([NH3+])[C@@H](C)NC(=O)C1CC[NH2+]CC1 1346029260 1170476824 /nfs/dbraw/zinc/47/68/24/1170476824.db2.gz MJFLMJIEISRDKR-JGVFFNPUSA-N 2 0 199.298 -0.162 10 0 ABAERP C[C@H]([NH3+])[C@H](C)NC(=O)C1CC[NH2+]CC1 1346029262 1170477461 /nfs/dbraw/zinc/47/74/61/1170477461.db2.gz MJFLMJIEISRDKR-YUMQZZPRSA-N 2 0 199.298 -0.162 10 0 ABAERP C[C@H](NC(=O)C1CC[NH2+]CC1)[C@@H](C)[NH3+] 1346029261 1170477804 /nfs/dbraw/zinc/47/78/04/1170477804.db2.gz MJFLMJIEISRDKR-SFYZADRCSA-N 2 0 199.298 -0.162 10 0 ABAERP C[NH+](C)[C@H]1C[C@@H](CNC(N)=[NH2+])C1 1346588591 1170481902 /nfs/dbraw/zinc/48/19/02/1170481902.db2.gz IWOKZEBNTYCMBR-KNVOCYPGSA-N 2 0 170.260 -0.190 10 0 ABAERP [NH3+][C@H]1CCN(C(=O)CC2([NH3+])CC2)C1 1347157911 1170489644 /nfs/dbraw/zinc/48/96/44/1170489644.db2.gz YGABTCOTMWJURS-ZETCQYMHSA-N 2 0 183.255 -0.573 10 0 ABAERP CC(C)([NH3+])C[NH2+]CCOCCC[NH3+] 1348446894 1170502665 /nfs/dbraw/zinc/50/26/65/1170502665.db2.gz LTNFBVPRZFGLAG-UHFFFAOYSA-N 3 0 189.303 -0.321 10 0 ABAERP CN(CC[NH3+])C(=O)[C@H]1CCCC[C@H]1[NH3+] 1349421172 1170511234 /nfs/dbraw/zinc/51/12/34/1170511234.db2.gz TXUMARAOVZETQA-DTWKUNHWSA-N 2 0 199.298 -0.079 10 0 ABAERP CN(CC[NH3+])C(=O)[C@H]1CCCC[C@@H]1[NH3+] 1349421214 1170511368 /nfs/dbraw/zinc/51/13/68/1170511368.db2.gz TXUMARAOVZETQA-IUCAKERBSA-N 2 0 199.298 -0.079 10 0 ABAERP CN(CC[NH3+])C(=O)[C@@H]1CCCC[C@H]1[NH3+] 1349421237 1170512375 /nfs/dbraw/zinc/51/23/75/1170512375.db2.gz TXUMARAOVZETQA-RKDXNWHRSA-N 2 0 199.298 -0.079 10 0 ABAERP C[NH2+]CC(=O)NCCC1(C[NH3+])CC1 1349657015 1170513613 /nfs/dbraw/zinc/51/36/13/1170513613.db2.gz WMIODJRSQJFJKI-UHFFFAOYSA-N 2 0 185.271 -0.549 10 0 ABAERP [NH3+]CCc1cn([C@H]2CCC[NH2+]C2)nn1 1349921862 1170514828 /nfs/dbraw/zinc/51/48/28/1170514828.db2.gz CLQURHFDWWETAV-VIFPVBQESA-N 2 0 195.270 -0.296 10 0 ABAERP C[C@H]([NH3+])c1cn([C@H]2CC[NH2+]C2)nn1 1349922640 1170515445 /nfs/dbraw/zinc/51/54/45/1170515445.db2.gz KKBBYNGICHMSNA-BQBZGAKWSA-N 2 0 181.243 -0.168 10 0 ABAERP [NH3+]CCc1cn([C@@H]2CCC[NH2+]C2)nn1 1349921860 1170515905 /nfs/dbraw/zinc/51/59/05/1170515905.db2.gz CLQURHFDWWETAV-SECBINFHSA-N 2 0 195.270 -0.296 10 0 ABAERP C[C@@H]([NH3+])c1cn([C@H]2CC[NH2+]C2)nn1 1349922667 1170516101 /nfs/dbraw/zinc/51/61/01/1170516101.db2.gz KKBBYNGICHMSNA-RQJHMYQMSA-N 2 0 181.243 -0.168 10 0 ABAERP C[C@@H]([NH3+])c1cn([C@@H]2CC[NH2+]C2)nn1 1349922664 1170516326 /nfs/dbraw/zinc/51/63/26/1170516326.db2.gz KKBBYNGICHMSNA-RNFRBKRXSA-N 2 0 181.243 -0.168 10 0 ABAERP C[C@H]([NH3+])c1cn([C@@H]2CC[NH2+]C2)nn1 1349922663 1170516581 /nfs/dbraw/zinc/51/65/81/1170516581.db2.gz KKBBYNGICHMSNA-NKWVEPMBSA-N 2 0 181.243 -0.168 10 0 ABAERP [NH3+]CCn1cc(C[C@H]2CC[NH2+]C2)nn1 1351748089 1170526358 /nfs/dbraw/zinc/52/63/58/1170526358.db2.gz YEBGEYIZTOOMOT-MRVPVSSYSA-N 2 0 195.270 -0.611 10 0 ABAERP [NH3+]CCn1cc(C[C@@H]2CC[NH2+]C2)nn1 1351748092 1170527143 /nfs/dbraw/zinc/52/71/43/1170527143.db2.gz YEBGEYIZTOOMOT-QMMMGPOBSA-N 2 0 195.270 -0.611 10 0 ABAERP C[C@H]([NH3+])CNC(=O)[C@@H]1C[C@@H]2CC[C@H]1[NH2+]2 1357457261 1170560019 /nfs/dbraw/zinc/56/00/19/1170560019.db2.gz HAIKGSPFGZCTMZ-RBXMUDONSA-N 2 0 197.282 -0.410 10 0 ABAERP C[C@@H]([NH3+])CNC(=O)[C@@H]1C[C@@H]2CC[C@H]1[NH2+]2 1357457255 1170560529 /nfs/dbraw/zinc/56/05/29/1170560529.db2.gz HAIKGSPFGZCTMZ-BZNPZCIMSA-N 2 0 197.282 -0.410 10 0 ABAERP CN(CC[NH3+])C(=O)[C@@H]1C[C@@H]2CC[C@H]1[NH2+]2 1521697094 1170626516 /nfs/dbraw/zinc/62/65/16/1170626516.db2.gz GOGROXRSHCIUDD-DJLDLDEBSA-N 2 0 197.282 -0.456 10 0 ABAERP CCN1CC[C@H]1C(=O)NCC[NH+](C)C 1540428763 1170646448 /nfs/dbraw/zinc/64/64/48/1170646448.db2.gz ONGCXCACAAUVAZ-VIFPVBQESA-N 2 0 199.298 -0.242 10 0 ABAERP CCN1CC[C@@H]1C(=O)NCC[NH+](C)C 1540428762 1170647176 /nfs/dbraw/zinc/64/71/76/1170647176.db2.gz ONGCXCACAAUVAZ-SECBINFHSA-N 2 0 199.298 -0.242 10 0 ABAERP O[C@H](C[NH+]1C[C@@H]2C[NH2+]C[C@H]2C1)C1CC1 1652316653 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/nfs/dbraw/zinc/68/48/95/571684895.db2.gz BYWDOHJOAPKMOF-UHFFFAOYSA-N 2 0 131.223 -0.904 10 0 ABAERP C[NH2+][C@@H](CO)CN1CC[C@@H](OC)C1 234403823 571690508 /nfs/dbraw/zinc/69/05/08/571690508.db2.gz XNIUMWACMAJCST-RKDXNWHRSA-N 2 0 188.271 -0.713 10 0 ABAERP CCCN1[C@@H](C)CNC(=O)[C@H]1CC[NH3+] 250004838 571690092 /nfs/dbraw/zinc/69/00/92/571690092.db2.gz PFZVGLUMGLIGOS-DTWKUNHWSA-N 2 0 199.298 -0.066 10 0 ABAERP C[C@H](C[NH+]1CCC([NH3+])CC1)C(N)=O 37116381 571690120 /nfs/dbraw/zinc/69/01/20/571690120.db2.gz DDHJIRIYRAXYEU-SSDOTTSWSA-N 2 0 185.271 -0.469 10 0 ABAERP CNC(=O)CCNC[C@@H]1CCCC[NH2+]1 234402598 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 /nfs/dbraw/zinc/69/15/61/571691561.db2.gz CPPTYZJRTKQYOI-SECBINFHSA-N 2 0 199.298 -0.242 10 0 ABAERP CC[NH2+][C@@H]1CCN(CC[NH+](C)C)C1=O 70560883 571691789 /nfs/dbraw/zinc/69/17/89/571691789.db2.gz GUDZFLYOUYNRMF-SECBINFHSA-N 2 0 199.298 -0.242 10 0 ABAERP CC[N@H+](C)CCN1CC[C@@H]([NH2+]C)C1=O 70561642 571692214 /nfs/dbraw/zinc/69/22/14/571692214.db2.gz RTLLKESBWXIHQM-SECBINFHSA-N 2 0 199.298 -0.242 10 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571697399 /nfs/dbraw/zinc/69/73/99/571697399.db2.gz IJSDIMZYFNMMAE-JTQLQIEISA-N 2 0 199.298 -0.194 10 0 ABAERP C[C@@]1(C(=O)NCCCC[NH3+])CCC[NH2+]1 70619082 571697510 /nfs/dbraw/zinc/69/75/10/571697510.db2.gz COKGRECYAMWHJB-JTQLQIEISA-N 2 0 199.298 -0.016 10 0 ABAERP CC1(C[NH2+]CCC[NH3+])COC1 70617455 571697708 /nfs/dbraw/zinc/69/77/08/571697708.db2.gz WOXNCJPZNIDPAW-UHFFFAOYSA-N 2 0 158.245 -0.039 10 0 ABAERP C[C@]1(C(=O)NCCCC[NH3+])CCC[NH2+]1 70619081 571698414 /nfs/dbraw/zinc/69/84/14/571698414.db2.gz COKGRECYAMWHJB-SNVBAGLBSA-N 2 0 199.298 -0.016 10 0 ABAERP N[C@@H](C[NH3+])CF 22590216 571698714 /nfs/dbraw/zinc/69/87/14/571698714.db2.gz FGSNUVHKZPADQO-GSVOUGTGSA-N 2 0 92.117 -0.758 10 0 ABAERP COC(OC)[C@H](C)[NH2+]CCC[NH3+] 70622763 571700348 /nfs/dbraw/zinc/70/03/48/571700348.db2.gz PKYMACIFRJJIAP-ZETCQYMHSA-N 2 0 176.260 -0.068 10 0 ABAERP N[C@H](C[NH3+])CF 22590232 571699346 /nfs/dbraw/zinc/69/93/46/571699346.db2.gz FGSNUVHKZPADQO-VKHMYHEASA-N 2 0 92.117 -0.758 10 0 ABAERP C[NH2+]CCN(C)C(=O)[C@@]1(C)CCC[NH2+]1 70619471 571699758 /nfs/dbraw/zinc/69/97/58/571699758.db2.gz IJSDIMZYFNMMAE-SNVBAGLBSA-N 2 0 199.298 -0.194 10 0 ABAERP CN(C)[C@H](C[NH3+])[C@H]1CCC[NH2+]C1 214013076 571700278 /nfs/dbraw/zinc/70/02/78/571700278.db2.gz LJABADLDMPXFSH-DTWKUNHWSA-N 2 0 171.288 -0.125 10 0 ABAERP CN(C)[C@@H](C[NH3+])[C@H]1CCC[NH2+]C1 214013016 571700977 /nfs/dbraw/zinc/70/09/77/571700977.db2.gz LJABADLDMPXFSH-IUCAKERBSA-N 2 0 171.288 -0.125 10 0 ABAERP COC(OC)[C@@H](C)[NH2+]CCC[NH3+] 70622764 571701233 /nfs/dbraw/zinc/70/12/33/571701233.db2.gz PKYMACIFRJJIAP-SSDOTTSWSA-N 2 0 176.260 -0.068 10 0 ABAERP CN(C)[C@@H](C[NH3+])[C@@H]1CCC[NH2+]C1 214012902 571702290 /nfs/dbraw/zinc/70/22/90/571702290.db2.gz LJABADLDMPXFSH-BDAKNGLRSA-N 2 0 171.288 -0.125 10 0 ABAERP CN(C)[C@H](C[NH3+])[C@H]1CCC[N@@H+]1C 214013160 571702323 /nfs/dbraw/zinc/70/23/23/571702323.db2.gz QMUOBGSNGKKTBY-RKDXNWHRSA-N 2 0 171.288 -0.031 10 0 ABAERP CN(C)[C@H](C[NH3+])[C@@H]1CCC[NH2+]C1 214012961 571702503 /nfs/dbraw/zinc/70/25/03/571702503.db2.gz LJABADLDMPXFSH-RKDXNWHRSA-N 2 0 171.288 -0.125 10 0 ABAERP C[NH+](C)CCNC(C)(C)C[NH3+] 22962074 571706627 /nfs/dbraw/zinc/70/66/27/571706627.db2.gz FWBRIHCKEIBEAD-UHFFFAOYSA-N 2 0 159.277 -0.125 10 0 ABAERP C[C@@H]1CCC[NH2+][C@H]1C(=O)NCCC[NH3+] 235259998 571710468 /nfs/dbraw/zinc/71/04/68/571710468.db2.gz RHUNYJASSNMBML-RKDXNWHRSA-N 2 0 199.298 -0.161 10 0 ABAERP C[C@@H]1CN(C(=O)CC[NH+](C)C)C[C@H]1[NH3+] 235267504 571711324 /nfs/dbraw/zinc/71/13/24/571711324.db2.gz ZGBKGMSGEIXGAD-RKDXNWHRSA-N 2 0 199.298 -0.256 10 0 ABAERP C[NH+]1CCC(CC[NH2+]CC(N)=O)CC1 125161394 571712722 /nfs/dbraw/zinc/71/27/22/571712722.db2.gz FFBSDWASKQIUSL-UHFFFAOYSA-N 2 0 199.298 -0.207 10 0 ABAERP C[C@@H]1CN(C(=O)CC[NH+](C)C)C[C@@H]1[NH3+] 235267462 571713841 /nfs/dbraw/zinc/71/38/41/571713841.db2.gz ZGBKGMSGEIXGAD-BDAKNGLRSA-N 2 0 199.298 -0.256 10 0 ABAERP CC[NH2+][C@]1(CC(N)=O)CCCN(C)C1 134366737 571716149 /nfs/dbraw/zinc/71/61/49/571716149.db2.gz GLJFBXQUIRYIMN-JTQLQIEISA-N 2 0 199.298 -0.064 10 0 ABAERP CN1CCC[C@@H]([NH2+]C[C@H](O)CO)C1 134289480 571716432 /nfs/dbraw/zinc/71/64/32/571716432.db2.gz BAZOITAKIRDAOQ-BDAKNGLRSA-N 2 0 188.271 -0.977 10 0 ABAERP CC(=O)NCC[NH2+]CCC[NH3+] 135264569 571716813 /nfs/dbraw/zinc/71/68/13/571716813.db2.gz RXHXSUDUYJXLKE-UHFFFAOYSA-N 2 0 159.233 -0.939 10 0 ABAERP C[N@@H+]1CC[C@@H](CNCCC[NH3+])C1 135292699 571717982 /nfs/dbraw/zinc/71/79/82/571717982.db2.gz DVENRIFYXCJEFO-VIFPVBQESA-N 3 0 171.288 -0.124 10 0 ABAERP C[C@@H]1C[C@@H](C(=O)NCCC[NH3+])CC[NH2+]1 235273211 571718260 /nfs/dbraw/zinc/71/82/60/571718260.db2.gz VUJBORQJCCZLII-BDAKNGLRSA-N 2 0 199.298 -0.161 10 0 ABAERP C[N@@H+]1CC[C@H](CNCCC[NH3+])C1 135292676 571718870 /nfs/dbraw/zinc/71/88/70/571718870.db2.gz DVENRIFYXCJEFO-SECBINFHSA-N 3 0 171.288 -0.124 10 0 ABAERP CN1CCC[C@H]([NH2+]C[C@H](O)CO)C1 134289456 571718884 /nfs/dbraw/zinc/71/88/84/571718884.db2.gz BAZOITAKIRDAOQ-IUCAKERBSA-N 2 0 188.271 -0.977 10 0 ABAERP CC[NH2+][C@@]1(CC(N)=O)CCCN(C)C1 134366758 571719387 /nfs/dbraw/zinc/71/93/87/571719387.db2.gz GLJFBXQUIRYIMN-SNVBAGLBSA-N 2 0 199.298 -0.064 10 0 ABAERP c1nnc(CC[NH2+]C2CC[NH2+]CC2)[nH]1 70646254 571720287 /nfs/dbraw/zinc/72/02/87/571720287.db2.gz ZQYKOGHWIOELEX-UHFFFAOYSA-N 2 0 195.270 -0.311 10 0 ABAERP C[C@@H]1CCC[NH2+][C@@H]1C(=O)NCCC[NH3+] 235286717 571722850 /nfs/dbraw/zinc/72/28/50/571722850.db2.gz RHUNYJASSNMBML-BDAKNGLRSA-N 2 0 199.298 -0.161 10 0 ABAERP C[C@@H](CC[NH3+])CCC(=O)NCC[NH3+] 70652676 571724777 /nfs/dbraw/zinc/72/47/77/571724777.db2.gz YDJQXXNNILXNGG-MRVPVSSYSA-N 2 0 187.287 -0.174 10 0 ABAERP C[C@H](CC[NH3+])CCC(=O)NCC[NH3+] 70652675 571726117 /nfs/dbraw/zinc/72/61/17/571726117.db2.gz YDJQXXNNILXNGG-QMMMGPOBSA-N 2 0 187.287 -0.174 10 0 ABAERP C[C@@H](CC[NH3+])CC(=O)NCC[NH3+] 393403230 571727555 /nfs/dbraw/zinc/72/75/55/571727555.db2.gz ZPIHFHJHCSVWPP-ZETCQYMHSA-N 2 0 173.260 -0.564 10 0 ABAERP C[C@H](CC[NH3+])CC(=O)NCC[NH3+] 393403226 571727593 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169.232 -0.633 10 0 ABAERP C[C@H]([NH3+])c1nnc(CC[NH+](C)C)[nH]1 82751639 572096568 /nfs/dbraw/zinc/09/65/68/572096568.db2.gz LWLDHVOAGNYHGX-LURJTMIESA-N 2 0 183.259 -0.072 10 0 ABAERP CC(C)N(CC[NH3+])CC[NH3+] 34615615 572100927 /nfs/dbraw/zinc/10/09/27/572100927.db2.gz DICFFIWTSOXDME-UHFFFAOYSA-N 2 0 145.250 -0.386 10 0 ABAERP C[C@@H](C[NH3+])NCCOCC[NH+](C)C 235131509 572101596 /nfs/dbraw/zinc/10/15/96/572101596.db2.gz HJHMQUMSSAQQNR-VIFPVBQESA-N 2 0 189.303 -0.499 10 0 ABAERP NC1=[NH+]C[C@H](C[N@H+]2CC=CCC2)O1 34618465 572101669 /nfs/dbraw/zinc/10/16/69/572101669.db2.gz WSPCYGOOVXCRFW-MRVPVSSYSA-N 2 0 181.239 -0.038 10 0 ABAERP NC1=[NH+]C[C@@H](C[N@H+]2CC=CCC2)O1 34618463 572101878 /nfs/dbraw/zinc/10/18/78/572101878.db2.gz WSPCYGOOVXCRFW-QMMMGPOBSA-N 2 0 181.239 -0.038 10 0 ABAERP [NH3+]C[C@H]1CCC[C@@H]([NH3+])CN1 34621667 572102104 /nfs/dbraw/zinc/10/21/04/572102104.db2.gz OSTMRSCCNCVBQI-RNFRBKRXSA-N 2 0 143.234 -0.586 10 0 ABAERP CN(C)[C@@H](C[NH3+])C[NH+](C)C 34621678 572103048 /nfs/dbraw/zinc/10/30/48/572103048.db2.gz CXXIUZRUAJJVDN-ZETCQYMHSA-N 2 0 145.250 -0.563 10 0 ABAERP C[C@@H](C[NH3+])NC[C@H]1CC[N@H+](C)C1 235136362 572103802 /nfs/dbraw/zinc/10/38/02/572103802.db2.gz IHCANDBEMJBTET-DTWKUNHWSA-N 2 0 171.288 -0.125 10 0 ABAERP C1CNC(SC2=[NH+]CCN2)=N1 34621966 572103897 /nfs/dbraw/zinc/10/38/97/572103897.db2.gz BJYSNICSJJSLSQ-UHFFFAOYSA-N 2 0 170.241 -0.362 10 0 ABAERP C[C@@H](C[N@H+](C)CCC[NH3+])C(N)=O 37226979 572107153 /nfs/dbraw/zinc/10/71/53/572107153.db2.gz VEYHFFGWMXOUBJ-ZETCQYMHSA-N 2 0 173.260 -0.612 10 0 ABAERP C[C@H](C[NH+]1CCC(C[NH3+])CC1)C(N)=O 37227686 572107291 /nfs/dbraw/zinc/10/72/91/572107291.db2.gz DTKZCZAEQXXWDG-MRVPVSSYSA-N 2 0 199.298 -0.222 10 0 ABAERP CNC(=O)C[N@H+](C)CCCC[NH3+] 37270113 572107296 /nfs/dbraw/zinc/10/72/96/572107296.db2.gz VVYMUPDRKLFQIU-UHFFFAOYSA-N 2 0 173.260 -0.597 10 0 ABAERP CN(C)C(=O)C[N@H+](C)CCCC[NH3+] 37270248 572107443 /nfs/dbraw/zinc/10/74/43/572107443.db2.gz CELQSDXXIKDGQS-UHFFFAOYSA-N 2 0 187.287 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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 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/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 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572147381 /nfs/dbraw/zinc/14/73/81/572147381.db2.gz SGRFCHAYOUVDSL-DTWKUNHWSA-N 2 0 199.298 -0.480 10 0 ABAERP CCNC(=O)CCN(C)CC[NH2+]C 69802354 572147393 /nfs/dbraw/zinc/14/73/93/572147393.db2.gz YYKKYELDPNRWJI-UHFFFAOYSA-N 2 0 187.287 -0.336 10 0 ABAERP C[NH2+]CCN(C)C(=O)[C@H]1CC[N@H+](C)C1 69801782 572147426 /nfs/dbraw/zinc/14/74/26/572147426.db2.gz SPVFBQFMDCPQIP-VIFPVBQESA-N 2 0 199.298 -0.384 10 0 ABAERP C[NH+]1CCN(CC[NH2+]C2CC2)CC1 37476670 572147613 /nfs/dbraw/zinc/14/76/13/572147613.db2.gz BOUFZZAVRLZFLW-UHFFFAOYSA-N 2 0 183.299 -0.014 10 0 ABAERP C[NH2+]CCN(C)C(=O)[C@H]1C[NH2+]C[C@H]1C 69803303 572147616 /nfs/dbraw/zinc/14/76/16/572147616.db2.gz SGRFCHAYOUVDSL-BDAKNGLRSA-N 2 0 199.298 -0.480 10 0 ABAERP CCC[C@@H]([NH3+])C(=O)N(C)CC[NH2+]C 69803281 572147688 /nfs/dbraw/zinc/14/76/88/572147688.db2.gz SHIJQTAWXMSMPM-MRVPVSSYSA-N 2 0 187.287 -0.208 10 0 ABAERP COC[C@H](C)[N@H+](C)C[C@](C)(O)C[NH3+] 82906004 572147772 /nfs/dbraw/zinc/14/77/72/572147772.db2.gz SOGUVPRHPLHWDP-DTWKUNHWSA-N 2 0 190.287 -0.337 10 0 ABAERP C[C@H]1COCC[N@@H+]1CC[C@H](O)C[NH3+] 82905679 572147901 /nfs/dbraw/zinc/14/79/01/572147901.db2.gz FACJYAZDUNIXOD-IUCAKERBSA-N 2 0 188.271 -0.583 10 0 ABAERP C[NH2+]CCN(C)C(=O)CC[C@H](C)[NH3+] 69840608 572148130 /nfs/dbraw/zinc/14/81/30/572148130.db2.gz ANGLQPBJSRYUDB-QMMMGPOBSA-N 2 0 187.287 -0.208 10 0 ABAERP C[C@H]([NH3+])CCC(=O)N[C@@H]1CC[N@H+](C)C1 69839911 572148166 /nfs/dbraw/zinc/14/81/66/572148166.db2.gz XRYYCUBOXWABTF-DTWKUNHWSA-N 2 0 199.298 -0.066 10 0 ABAERP COCC[N@H+](C)CC[C@@](C)(O)C[NH3+] 82906214 572148176 /nfs/dbraw/zinc/14/81/76/572148176.db2.gz YJUDDDPEADNCDE-SECBINFHSA-N 2 0 190.287 -0.336 10 0 ABAERP CC[N@H+](CCOC)CC[C@H](O)C[NH3+] 82906134 572148539 /nfs/dbraw/zinc/14/85/39/572148539.db2.gz DFJMYAIUVYXWGI-VIFPVBQESA-N 2 0 190.287 -0.336 10 0 ABAERP CC[N@H+](CCOC)C[C@](C)(O)C[NH3+] 82906126 572148598 /nfs/dbraw/zinc/14/85/98/572148598.db2.gz IRIRFYGKSLGHGW-SECBINFHSA-N 2 0 190.287 -0.336 10 0 ABAERP COCC[N@H+](C)CC[C@H](O)C[NH3+] 82906226 572148653 /nfs/dbraw/zinc/14/86/53/572148653.db2.gz LPFZVWDRWSTGPG-QMMMGPOBSA-N 2 0 176.260 -0.726 10 0 ABAERP COC[C@@H](C)[N@H+](C)CC[C@H](O)C[NH3+] 82906015 572148676 /nfs/dbraw/zinc/14/86/76/572148676.db2.gz WKBAUOJQXOGSPW-BDAKNGLRSA-N 2 0 190.287 -0.337 10 0 ABAERP COC[C@@H](C)[N@H+](C)C[C@](C)(O)C[NH3+] 82906005 572148745 /nfs/dbraw/zinc/14/87/45/572148745.db2.gz SOGUVPRHPLHWDP-RKDXNWHRSA-N 2 0 190.287 -0.337 10 0 ABAERP C[C@@H]([NH3+])CCC(=O)NCCCC[NH3+] 69839834 572148816 /nfs/dbraw/zinc/14/88/16/572148816.db2.gz SXKGDMNPNFVCAH-MRVPVSSYSA-N 2 0 187.287 -0.031 10 0 ABAERP C[C@@H]([NH3+])CCC(=O)N[C@@H]1CC[N@H+](C)C1 69839912 572148881 /nfs/dbraw/zinc/14/88/81/572148881.db2.gz XRYYCUBOXWABTF-RKDXNWHRSA-N 2 0 199.298 -0.066 10 0 ABAERP C[C@@H]([NH3+])CCC(=O)N[C@H]1CC[N@H+](C)C1 69839914 572149150 /nfs/dbraw/zinc/14/91/50/572149150.db2.gz XRYYCUBOXWABTF-BDAKNGLRSA-N 2 0 199.298 -0.066 10 0 ABAERP C[C@H]1C[N@H+](CC[C@H](O)C[NH3+])CCO1 82915393 572149573 /nfs/dbraw/zinc/14/95/73/572149573.db2.gz OCWMLLJVEOHBPO-IUCAKERBSA-N 2 0 188.271 -0.583 10 0 ABAERP C[C@@](O)(C[NH3+])CC[NH+]1CCOCC1 82915269 572149893 /nfs/dbraw/zinc/14/98/93/572149893.db2.gz JSLVLFTZTHWUJY-VIFPVBQESA-N 2 0 188.271 -0.582 10 0 ABAERP C[C@H]([NH3+])CCC(=O)N[C@H]1CC[N@H+](C)C1 69839913 572149728 /nfs/dbraw/zinc/14/97/28/572149728.db2.gz XRYYCUBOXWABTF-IUCAKERBSA-N 2 0 199.298 -0.066 10 0 ABAERP C[NH2+]CCN(C)C(=O)CC[C@@H](C)[NH3+] 69840610 572149796 /nfs/dbraw/zinc/14/97/96/572149796.db2.gz ANGLQPBJSRYUDB-MRVPVSSYSA-N 2 0 187.287 -0.208 10 0 ABAERP [NH3+]C[C@H](O)CC[N@@H+]1CCCOCC1 82906777 572149825 /nfs/dbraw/zinc/14/98/25/572149825.db2.gz ZCRAHHUUEYPIFW-SECBINFHSA-N 2 0 188.271 -0.582 10 0 ABAERP COCCC[N@H+](C)CC[C@@H](O)C[NH3+] 82906689 572149942 /nfs/dbraw/zinc/14/99/42/572149942.db2.gz MOKWHDFHYGGOPK-SECBINFHSA-N 2 0 190.287 -0.336 10 0 ABAERP C[C@H]([NH3+])CCC(=O)NCCCC[NH3+] 69839833 572150153 /nfs/dbraw/zinc/15/01/53/572150153.db2.gz SXKGDMNPNFVCAH-QMMMGPOBSA-N 2 0 187.287 -0.031 10 0 ABAERP C[C@@H]([NH3+])CCC(=O)NCC[NH3+] 69839832 572150369 /nfs/dbraw/zinc/15/03/69/572150369.db2.gz XNNWLOYTSDZKQI-ZCFIWIBFSA-N 2 0 159.233 -0.811 10 0 ABAERP CN(CC[C@H](O)C[NH3+])CC[NH+](C)C 82906522 572150453 /nfs/dbraw/zinc/15/04/53/572150453.db2.gz IHOPDQCMTDIUKK-VIFPVBQESA-N 2 0 189.303 -0.811 10 0 ABAERP [NH3+]C[C@@H](O)CC[N@@H+]1CCCOCC1 82906776 572150478 /nfs/dbraw/zinc/15/04/78/572150478.db2.gz ZCRAHHUUEYPIFW-VIFPVBQESA-N 2 0 188.271 -0.582 10 0 ABAERP CN(CC[NH+](C)C)C[C@@](C)(O)C[NH3+] 82906513 572150523 /nfs/dbraw/zinc/15/05/23/572150523.db2.gz JBWXZKQKXPUJJG-VIFPVBQESA-N 2 0 189.303 -0.811 10 0 ABAERP CN(CC[C@@H](O)C[NH3+])CC[NH+](C)C 82906523 572150556 /nfs/dbraw/zinc/15/05/56/572150556.db2.gz IHOPDQCMTDIUKK-SECBINFHSA-N 2 0 189.303 -0.811 10 0 ABAERP C[N@H+](CC[C@@H](O)C[NH3+])C1CC1 82915593 572150756 /nfs/dbraw/zinc/15/07/56/572150756.db2.gz FOXCWTYPPJOZHP-MRVPVSSYSA-N 2 0 158.245 -0.210 10 0 ABAERP COCCC[N@H+](C)C[C@@](C)(O)C[NH3+] 82906679 572151031 /nfs/dbraw/zinc/15/10/31/572151031.db2.gz DPXQLZXJJRYTQW-VIFPVBQESA-N 2 0 190.287 -0.336 10 0 ABAERP CN(CC[NH+](C)C)C[C@](C)(O)C[NH3+] 82906512 572151190 /nfs/dbraw/zinc/15/11/90/572151190.db2.gz JBWXZKQKXPUJJG-SECBINFHSA-N 2 0 189.303 -0.811 10 0 ABAERP C[N@H+](CC[C@H](O)C[NH3+])C1CC1 82915592 572151217 /nfs/dbraw/zinc/15/12/17/572151217.db2.gz FOXCWTYPPJOZHP-QMMMGPOBSA-N 2 0 158.245 -0.210 10 0 ABAERP C[C@](O)(C[NH3+])CC[NH+]1CCOCC1 82915268 572151259 /nfs/dbraw/zinc/15/12/59/572151259.db2.gz JSLVLFTZTHWUJY-SECBINFHSA-N 2 0 188.271 -0.582 10 0 ABAERP COCCC[N@H+](C)C[C@](C)(O)C[NH3+] 82906678 572151477 /nfs/dbraw/zinc/15/14/77/572151477.db2.gz DPXQLZXJJRYTQW-SECBINFHSA-N 2 0 190.287 -0.336 10 0 ABAERP COCCC[N@H+](C)CC[C@H](O)C[NH3+] 82906688 572151522 /nfs/dbraw/zinc/15/15/22/572151522.db2.gz MOKWHDFHYGGOPK-VIFPVBQESA-N 2 0 190.287 -0.336 10 0 ABAERP COCC[N@H+](C)CC[C@@H](O)C[NH3+] 82906227 572151622 /nfs/dbraw/zinc/15/16/22/572151622.db2.gz LPFZVWDRWSTGPG-MRVPVSSYSA-N 2 0 176.260 -0.726 10 0 ABAERP C[C@@H]1C[N@H+](CC[C@H](O)C[NH3+])CCO1 82915392 572151629 /nfs/dbraw/zinc/15/16/29/572151629.db2.gz OCWMLLJVEOHBPO-BDAKNGLRSA-N 2 0 188.271 -0.583 10 0 ABAERP C[NH+](C)CCNC(=O)[C@](C)([NH3+])C1CC1 37478722 572152132 /nfs/dbraw/zinc/15/21/32/572152132.db2.gz SKOSJKPZDPNSFN-SNVBAGLBSA-N 2 0 199.298 -0.208 10 0 ABAERP C[NH+](C)CCNC(=O)[C@@](C)([NH3+])C1CC1 37478723 572152593 /nfs/dbraw/zinc/15/25/93/572152593.db2.gz SKOSJKPZDPNSFN-JTQLQIEISA-N 2 0 199.298 -0.208 10 0 ABAERP CCCC[C@@H]([NH3+])C(=O)N1CC[NH2+]CC1 37480642 572153826 /nfs/dbraw/zinc/15/38/26/572153826.db2.gz NLVNNJONJYVYGZ-SECBINFHSA-N 2 0 199.298 -0.064 10 0 ABAERP C[N@H+](CCN1CC[NH2+]CC1)C1CC1 37482562 572154369 /nfs/dbraw/zinc/15/43/69/572154369.db2.gz CZJQXFPMRIHKNH-UHFFFAOYSA-N 2 0 183.299 -0.014 10 0 ABAERP COCC[NH+]1CCC(O)(C[NH3+])CC1 71500254 572157095 /nfs/dbraw/zinc/15/70/95/572157095.db2.gz FCEOAFYQFCBBHZ-UHFFFAOYSA-N 2 0 188.271 -0.582 10 0 ABAERP CCCC[C@H]([NH3+])C(=O)N1CC[NH2+]CC1 37480641 572157152 /nfs/dbraw/zinc/15/71/52/572157152.db2.gz NLVNNJONJYVYGZ-VIFPVBQESA-N 2 0 199.298 -0.064 10 0 ABAERP COCC[N@@H+]1CCO[C@@H](CC[NH3+])C1 71500258 572157528 /nfs/dbraw/zinc/15/75/28/572157528.db2.gz UZVHGGOVKDQTJP-VIFPVBQESA-N 2 0 188.271 -0.318 10 0 ABAERP [NH3+][C@@H]1CC[C@@H]2[NH+]=CN[C@@H]2C1 18532922 572158551 /nfs/dbraw/zinc/15/85/51/572158551.db2.gz UDECJBLVHJKIHV-DSYKOEDSSA-N 2 0 139.202 -0.134 10 0 ABAERP C[C@@H](C[NH2+]C[C@@H]1CC[N@H+](C)C1)C(N)=O 37484972 572158605 /nfs/dbraw/zinc/15/86/05/572158605.db2.gz XCYHADHBDRHGQC-IUCAKERBSA-N 2 0 199.298 -0.351 10 0 ABAERP COCC[N@@H+]1CCO[C@H](CC[NH3+])C1 71500256 572158666 /nfs/dbraw/zinc/15/86/66/572158666.db2.gz UZVHGGOVKDQTJP-SECBINFHSA-N 2 0 188.271 -0.318 10 0 ABAERP C[C@H](C[NH2+]C[C@@H]1CC[N@H+](C)C1)C(N)=O 37484973 572159156 /nfs/dbraw/zinc/15/91/56/572159156.db2.gz XCYHADHBDRHGQC-BDAKNGLRSA-N 2 0 199.298 -0.351 10 0 ABAERP C[C@H](C[NH2+]C[C@H]1CC[N@H+](C)C1)C(N)=O 37484975 572160455 /nfs/dbraw/zinc/16/04/55/572160455.db2.gz XCYHADHBDRHGQC-RKDXNWHRSA-N 2 0 199.298 -0.351 10 0 ABAERP CC1(C)O[C@H]2O[C@H](C[NH3+])[C@@H]([NH3+])[C@H]2O1 35330918 572159940 /nfs/dbraw/zinc/15/99/40/572159940.db2.gz HZLBRBWGBMVSOT-DBRKOABJSA-N 2 0 188.227 -0.851 10 0 ABAERP C[C@@H](C[NH2+]C[C@H]1CC[N@H+](C)C1)C(N)=O 37484974 572160128 /nfs/dbraw/zinc/16/01/28/572160128.db2.gz XCYHADHBDRHGQC-DTWKUNHWSA-N 2 0 199.298 -0.351 10 0 ABAERP CC[N@@H+]1CC[C@@H](C[NH2+]CCO)C1 37484399 572161456 /nfs/dbraw/zinc/16/14/56/572161456.db2.gz RFNGQBONWCNFGP-VIFPVBQESA-N 2 0 172.272 -0.090 10 0 ABAERP [NH3+][C@@H]1CNc2[nH+]ccn2C1 18554795 572163019 /nfs/dbraw/zinc/16/30/19/572163019.db2.gz ILTLRXLWOIYGKK-RXMQYKEDSA-N 2 0 138.174 -0.364 10 0 ABAERP CN(CC[NH+](C)C)C[C@H]([NH3+])CCO 82988616 572163455 /nfs/dbraw/zinc/16/34/55/572163455.db2.gz KWYSGZTXZUNHEH-SECBINFHSA-N 2 0 189.303 -0.811 10 0 ABAERP C[C@H]([NH3+])[C@@H](CO)N(C)CC[NH+](C)C 82987483 572163749 /nfs/dbraw/zinc/16/37/49/572163749.db2.gz VFKWIGFVCQQMFD-DTWKUNHWSA-N 2 0 189.303 -0.812 10 0 ABAERP [NH3+][C@H]1CNc2[nH+]ccn2C1 18554796 572164517 /nfs/dbraw/zinc/16/45/17/572164517.db2.gz ILTLRXLWOIYGKK-YFKPBYRVSA-N 2 0 138.174 -0.364 10 0 ABAERP CN(CC[NH+](C)C)C[C@@H]([NH3+])CCO 82988617 572164763 /nfs/dbraw/zinc/16/47/63/572164763.db2.gz KWYSGZTXZUNHEH-VIFPVBQESA-N 2 0 189.303 -0.811 10 0 ABAERP C[NH2+]CC[C@@](C)(O)[C@H]1C=CC[NH2+]1 393345646 572165208 /nfs/dbraw/zinc/16/52/08/572165208.db2.gz AZQOCHDDLAEFPR-RKDXNWHRSA-N 2 0 170.256 -0.125 10 0 ABAERP CCN(CCOC)[C@H](CO)[C@@H](C)[NH3+] 82987261 572165442 /nfs/dbraw/zinc/16/54/42/572165442.db2.gz HJXTWJYKHNBABO-RKDXNWHRSA-N 2 0 190.287 -0.337 10 0 ABAERP CCN(CCOC)[C@@H](CO)[C@@H](C)[NH3+] 82987260 572165469 /nfs/dbraw/zinc/16/54/69/572165469.db2.gz HJXTWJYKHNBABO-BDAKNGLRSA-N 2 0 190.287 -0.337 10 0 ABAERP [NH3+]CCN(CC[NH3+])c1nncs1 69968347 572165499 /nfs/dbraw/zinc/16/54/99/572165499.db2.gz XBCRQAFXBWQZAV-UHFFFAOYSA-N 2 0 187.272 -0.738 10 0 ABAERP C[C@@H]([NH3+])[C@H](CO)N(C)CC[NH+](C)C 82987486 572165625 /nfs/dbraw/zinc/16/56/25/572165625.db2.gz VFKWIGFVCQQMFD-BDAKNGLRSA-N 2 0 189.303 -0.812 10 0 ABAERP C[NH2+]CC[C@@](C)(O)[C@@H]1C=CC[NH2+]1 393345644 572166157 /nfs/dbraw/zinc/16/61/57/572166157.db2.gz AZQOCHDDLAEFPR-DTWKUNHWSA-N 2 0 170.256 -0.125 10 0 ABAERP COC[C@H](CO)[NH2+][C@@H]1CC[C@H]([NH3+])C1 300394819 572166792 /nfs/dbraw/zinc/16/67/92/572166792.db2.gz RSWCJSRODOYWOA-YIZRAAEISA-N 2 0 188.271 -0.537 10 0 ABAERP C[NH2+]CC[C@](C)(O)[C@H]1C=CC[NH2+]1 393345643 572167786 /nfs/dbraw/zinc/16/77/86/572167786.db2.gz AZQOCHDDLAEFPR-BDAKNGLRSA-N 2 0 170.256 -0.125 10 0 ABAERP COC[C@H](CO)[NH2+][C@H]1CC[C@H]([NH3+])C1 300394818 572167812 /nfs/dbraw/zinc/16/78/12/572167812.db2.gz RSWCJSRODOYWOA-CIUDSAMLSA-N 2 0 188.271 -0.537 10 0 ABAERP COCCOCC[NH2+]CCC[NH3+] 70027201 572169260 /nfs/dbraw/zinc/16/92/60/572169260.db2.gz PIEDEOMAEPXUKO-UHFFFAOYSA-N 2 0 176.260 -0.412 10 0 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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 NC(=O)[C@H]([NH3+])c1cccc(C[NH3+])c1 141085499 572378544 /nfs/dbraw/zinc/37/85/44/572378544.db2.gz YOCISOZMCFLVPL-MRVPVSSYSA-N 2 0 179.223 -0.370 10 0 ABAERP NC(=O)[C@@H]([NH3+])c1cccc(C[NH3+])c1 141085311 572378915 /nfs/dbraw/zinc/37/89/15/572378915.db2.gz YOCISOZMCFLVPL-QMMMGPOBSA-N 2 0 179.223 -0.370 10 0 ABAERP C[NH+](C)CC[C@H]1NC(=O)C[C@@H]1[NH3+] 76598705 572379223 /nfs/dbraw/zinc/37/92/23/572379223.db2.gz XMWONXBZKZHZHH-NKWVEPMBSA-N 2 0 171.244 -0.846 10 0 ABAERP C[NH+](C)CC[C@@H]1NC(=O)C[C@H]1[NH3+] 76598703 572379807 /nfs/dbraw/zinc/37/98/07/572379807.db2.gz XMWONXBZKZHZHH-RQJHMYQMSA-N 2 0 171.244 -0.846 10 0 ABAERP C[NH+](C)CC[C@H]1NC(=O)C[C@H]1[NH3+] 76598700 572380387 /nfs/dbraw/zinc/38/03/87/572380387.db2.gz XMWONXBZKZHZHH-RNFRBKRXSA-N 2 0 171.244 -0.846 10 0 ABAERP CN(CCC[NH3+])[C@@H]1COC[C@H]1O 308005913 572380966 /nfs/dbraw/zinc/38/09/66/572380966.db2.gz LNCRLMANOUAGOO-HTQZYQBOSA-N 2 0 174.244 -0.973 10 0 ABAERP C[NH+](C)CC[C@@H]1NC(=O)C[C@@H]1[NH3+] 76598706 572381120 /nfs/dbraw/zinc/38/11/20/572381120.db2.gz XMWONXBZKZHZHH-BQBZGAKWSA-N 2 0 171.244 -0.846 10 0 ABAERP [NH3+]CC[C@@H]1CC[NH+]2CCN1CC2 76597769 572383364 /nfs/dbraw/zinc/38/33/64/572383364.db2.gz ACUKPKXPGYKLQG-SECBINFHSA-N 2 0 169.272 -0.275 10 0 ABAERP [NH3+]CC[C@H]1CC[NH+]2CCN1CC2 76597771 572383504 /nfs/dbraw/zinc/38/35/04/572383504.db2.gz ACUKPKXPGYKLQG-VIFPVBQESA-N 2 0 169.272 -0.275 10 0 ABAERP [NH3+]CC[C@@H]1C[N@H+]2CCCN1CC2 76597766 572385615 /nfs/dbraw/zinc/38/56/15/572385615.db2.gz ILSCHZMWSDSUTB-SECBINFHSA-N 2 0 169.272 -0.275 10 0 ABAERP CN1CC[C@@H]([NH3+])[C@@H]1CC[NH+](C)C 76598914 572385624 /nfs/dbraw/zinc/38/56/24/572385624.db2.gz JXKGNQXBPMUUDQ-BDAKNGLRSA-N 2 0 171.288 -0.031 10 0 ABAERP CN1CC[C@H]([NH3+])[C@@H]1CC[NH+](C)C 76598912 572385674 /nfs/dbraw/zinc/38/56/74/572385674.db2.gz JXKGNQXBPMUUDQ-IUCAKERBSA-N 2 0 171.288 -0.031 10 0 ABAERP [NH3+]CCCCC[N@@H+]1CCCNC(=O)C1 83747729 572387340 /nfs/dbraw/zinc/38/73/40/572387340.db2.gz PFHUCTLGPJYUCZ-UHFFFAOYSA-N 2 0 199.298 -0.063 10 0 ABAERP OCC[NH+](CCO)CCc1c[nH]cn1 238692790 572388005 /nfs/dbraw/zinc/38/80/05/572388005.db2.gz QAXUPQVSGWUTQR-UHFFFAOYSA-N 2 0 199.254 -0.761 10 0 ABAERP C[C@@H]([NH3+])C1C[NH2+]C1 83591406 572388695 /nfs/dbraw/zinc/38/86/95/572388695.db2.gz WKDZCGJUMQDWBM-SCSAIBSYSA-N 2 0 100.165 -0.447 10 0 ABAERP C[C@@H]1CC[N@H+](C)C[C@H](O)[C@@H]1C[NH3+] 76599331 572390029 /nfs/dbraw/zinc/39/00/29/572390029.db2.gz CBQVQOPBXFFZQW-HLTSFMKQSA-N 2 0 172.272 -0.106 10 0 ABAERP [NH3+]CCCC[N@@H+]1CCCNC(=O)C1 83747752 572390419 /nfs/dbraw/zinc/39/04/19/572390419.db2.gz HBJUPLOHRSDZSM-UHFFFAOYSA-N 2 0 185.271 -0.453 10 0 ABAERP C[N@@H+]1CCCO[C@@H]([C@H](O)C[NH3+])C1 76600404 572390811 /nfs/dbraw/zinc/39/08/11/572390811.db2.gz NOEJFAURMNELBD-HTQZYQBOSA-N 2 0 174.244 -0.973 10 0 ABAERP C[NH2+]C[C@H]1CC[N@@H+]([C@@H](C)CO)C1 308007980 572391269 /nfs/dbraw/zinc/39/12/69/572391269.db2.gz NPTMTYASIOCBGF-DTWKUNHWSA-N 2 0 172.272 -0.092 10 0 ABAERP C[N@@H+]1CCOC[C@H]1C[C@H](O)C[NH3+] 76600399 572391565 /nfs/dbraw/zinc/39/15/65/572391565.db2.gz ZRMJWRLTTUULNH-SFYZADRCSA-N 2 0 174.244 -0.973 10 0 ABAERP C[NH2+]C[C@@H]1CC[N@@H+]([C@@H](C)CO)C1 308007988 572392393 /nfs/dbraw/zinc/39/23/93/572392393.db2.gz NPTMTYASIOCBGF-IUCAKERBSA-N 2 0 172.272 -0.092 10 0 ABAERP C[C@@]1(C[NH2+]CCF)COC[C@@H]1[NH3+] 308007787 572392721 /nfs/dbraw/zinc/39/27/21/572392721.db2.gz NNJGBEALIYWTMK-JGVFFNPUSA-N 2 0 176.235 -0.091 10 0 ABAERP CC(C)C[C@@H](C[NH3+])C(=O)NCC[NH3+] 87186420 572392785 /nfs/dbraw/zinc/39/27/85/572392785.db2.gz KXZGGDNWACXNKA-QMMMGPOBSA-N 2 0 187.287 -0.318 10 0 ABAERP C[C@]1(C[NH2+]CCF)COC[C@@H]1[NH3+] 308007816 572392995 /nfs/dbraw/zinc/39/29/95/572392995.db2.gz NNJGBEALIYWTMK-YUMQZZPRSA-N 2 0 176.235 -0.091 10 0 ABAERP CC(C)C[C@H](C[NH3+])C(=O)NCC[NH3+] 87186422 572392846 /nfs/dbraw/zinc/39/28/46/572392846.db2.gz KXZGGDNWACXNKA-MRVPVSSYSA-N 2 0 187.287 -0.318 10 0 ABAERP C[C@@]1(C[NH2+]CCF)COC[C@H]1[NH3+] 308007782 572393023 /nfs/dbraw/zinc/39/30/23/572393023.db2.gz NNJGBEALIYWTMK-HTQZYQBOSA-N 2 0 176.235 -0.091 10 0 ABAERP [NH3+]CC1([NH2+]CCO)CCOCC1 83758440 572394518 /nfs/dbraw/zinc/39/45/18/572394518.db2.gz INYXKICDCPQCKY-UHFFFAOYSA-N 2 0 174.244 -0.924 10 0 ABAERP C[C@@H]1C[C@@](C[NH3+])([NH2+]CCO)CCO1 83758293 572393251 /nfs/dbraw/zinc/39/32/51/572393251.db2.gz ODJWQZSWRLTMHN-BDAKNGLRSA-N 2 0 188.271 -0.535 10 0 ABAERP C[N@@H+]1CCCO[C@H]([C@H](O)C[NH3+])C1 76600401 572393303 /nfs/dbraw/zinc/39/33/03/572393303.db2.gz NOEJFAURMNELBD-SFYZADRCSA-N 2 0 174.244 -0.973 10 0 ABAERP C[NH2+]C[C@@H]1CC[N@@H+]([C@H](C)CO)C1 308007964 572393531 /nfs/dbraw/zinc/39/35/31/572393531.db2.gz NPTMTYASIOCBGF-BDAKNGLRSA-N 2 0 172.272 -0.092 10 0 ABAERP C[N@@H+]1CCOC[C@@H]1C[C@H](O)C[NH3+] 76600395 572393775 /nfs/dbraw/zinc/39/37/75/572393775.db2.gz ZRMJWRLTTUULNH-YUMQZZPRSA-N 2 0 174.244 -0.973 10 0 ABAERP C[NH2+]C[C@H]1CC[N@@H+]([C@H](C)CO)C1 308007996 572393894 /nfs/dbraw/zinc/39/38/94/572393894.db2.gz NPTMTYASIOCBGF-RKDXNWHRSA-N 2 0 172.272 -0.092 10 0 ABAERP [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 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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 ABAERP C[C@H]1C[C@](C[NH3+])([NH2+]CCO)CCO1 83758296 572397360 /nfs/dbraw/zinc/39/73/60/572397360.db2.gz ODJWQZSWRLTMHN-DTWKUNHWSA-N 2 0 188.271 -0.535 10 0 ABAERP [NH3+]CC1([NH2+]CCO)CCSCC1 83758331 572397837 /nfs/dbraw/zinc/39/78/37/572397837.db2.gz APVZXCIBNSMJSY-UHFFFAOYSA-N 2 0 190.312 -0.207 10 0 ABAERP C[C@H]1C[C@@](C[NH3+])([NH2+]CCO)CCO1 83758294 572398043 /nfs/dbraw/zinc/39/80/43/572398043.db2.gz ODJWQZSWRLTMHN-IUCAKERBSA-N 2 0 188.271 -0.535 10 0 ABAERP C[NH+](C)CCN[C@H](C[NH3+])C1CC1 83763275 572400007 /nfs/dbraw/zinc/40/00/07/572400007.db2.gz VWTGOSTXQHGXIZ-SECBINFHSA-N 2 0 171.288 -0.125 10 0 ABAERP C[NH+](C)CCN[C@]1(C[NH3+])CCOC1 83763079 572401452 /nfs/dbraw/zinc/40/14/52/572401452.db2.gz FFKLNXWKNHTJRG-VIFPVBQESA-N 2 0 187.287 -0.745 10 0 ABAERP COC[C@@](C)(C[NH3+])NCC[NH+](C)C 83763287 572401754 /nfs/dbraw/zinc/40/17/54/572401754.db2.gz FKFSMMPPNYLYGB-SECBINFHSA-N 2 0 189.303 -0.499 10 0 ABAERP CC[C@H](C[NH3+])NCC[NH+](C)C 83763106 572402021 /nfs/dbraw/zinc/40/20/21/572402021.db2.gz PSNFOWRGQRVCPU-MRVPVSSYSA-N 2 0 159.277 -0.125 10 0 ABAERP C[NH+](C)CCN[C@@H](C[NH3+])C1CC1 83763273 572402053 /nfs/dbraw/zinc/40/20/53/572402053.db2.gz VWTGOSTXQHGXIZ-VIFPVBQESA-N 2 0 171.288 -0.125 10 0 ABAERP COC[C@](C)(C[NH3+])NCC[NH+](C)C 83763289 572402299 /nfs/dbraw/zinc/40/22/99/572402299.db2.gz FKFSMMPPNYLYGB-VIFPVBQESA-N 2 0 189.303 -0.499 10 0 ABAERP CC[C@@H](C[NH3+])NCC[NH+](C)C 83763103 572403484 /nfs/dbraw/zinc/40/34/84/572403484.db2.gz PSNFOWRGQRVCPU-QMMMGPOBSA-N 2 0 159.277 -0.125 10 0 ABAERP C[NH+](C)CCN[C@@]1(C[NH3+])CCOC1 83763081 572403494 /nfs/dbraw/zinc/40/34/94/572403494.db2.gz FFKLNXWKNHTJRG-SECBINFHSA-N 2 0 187.287 -0.745 10 0 ABAERP Cn1c(C[NH3+])nc2c1C[N@H+](C)CC2 76604480 572408657 /nfs/dbraw/zinc/40/86/57/572408657.db2.gz VMPXKWVAVFSQPL-UHFFFAOYSA-N 2 0 180.255 -0.133 10 0 ABAERP Cn1nnc(C[NH3+])c1CC[NH+](C)C 76608130 572409070 /nfs/dbraw/zinc/40/90/70/572409070.db2.gz WNRLAHHWFZDIPJ-UHFFFAOYSA-N 2 0 183.259 -0.622 10 0 ABAERP CCN1CCC[N@H+](C)C[C@H]1C[NH3+] 250320568 572411078 /nfs/dbraw/zinc/41/10/78/572411078.db2.gz NCBSJWORQJMLFJ-SECBINFHSA-N 2 0 171.288 -0.029 10 0 ABAERP CCN1C[C@H](C)N(C)C[C@H]1C[NH3+] 250233736 572413825 /nfs/dbraw/zinc/41/38/25/572413825.db2.gz GMEWVIIYZKCYOI-DTWKUNHWSA-N 2 0 171.288 -0.031 10 0 ABAERP CCN1C[C@@H](C)N(C)C[C@H]1C[NH3+] 250233740 572412115 /nfs/dbraw/zinc/41/21/15/572412115.db2.gz GMEWVIIYZKCYOI-RKDXNWHRSA-N 2 0 171.288 -0.031 10 0 ABAERP CN(C)CC[N@@H+]1C[C@H]2[C@H](C[NH3+])[C@H]2C1 250342854 572416445 /nfs/dbraw/zinc/41/64/45/572416445.db2.gz DOTFNVPCYBKCKL-OWUUHHOZSA-N 2 0 183.299 -0.316 10 0 ABAERP CCCOCC(CN)(C[NH3+])C[NH3+] 238236625 572416829 /nfs/dbraw/zinc/41/68/29/572416829.db2.gz GIJALXVOGDYGAD-UHFFFAOYSA-N 2 0 175.276 -0.725 10 0 ABAERP CCC[N@H+](C)CCNCC(=[NH2+])NO 688694408 572418043 /nfs/dbraw/zinc/41/80/43/572418043.db2.gz UDPXWBCSJYWUMF-UHFFFAOYSA-N 2 0 188.275 -0.126 10 0 ABAERP Nc1cc[nH+]cc1C[C@H]([NH3+])CO 44466133 572423608 /nfs/dbraw/zinc/42/36/08/572423608.db2.gz XORNSZAATOEVTN-ZETCQYMHSA-N 2 0 167.212 -0.474 10 0 ABAERP CNC(=O)C[N@H+](C)CC1(CC[NH3+])CC1 83853317 572421682 /nfs/dbraw/zinc/42/16/82/572421682.db2.gz NMZXQZDBGJCFNH-UHFFFAOYSA-N 2 0 199.298 -0.207 10 0 ABAERP Nc1cc[nH+]cc1C[C@@H]([NH3+])CO 44466135 572421791 /nfs/dbraw/zinc/42/17/91/572421791.db2.gz XORNSZAATOEVTN-SSDOTTSWSA-N 2 0 167.212 -0.474 10 0 ABAERP C[N@H+](CC(N)=O)CC1(CC[NH3+])CC1 83853316 572422138 /nfs/dbraw/zinc/42/21/38/572422138.db2.gz GXLQZICDDYRDTA-UHFFFAOYSA-N 2 0 185.271 -0.468 10 0 ABAERP C[C@H]([NH3+])C[C@H](N)C[NH3+] 44469203 572422791 /nfs/dbraw/zinc/42/27/91/572422791.db2.gz MOGSSJJMBSGSML-WHFBIAKZSA-N 2 0 117.196 -0.990 10 0 ABAERP [NH3+][C@@H]1CCN2CC[S@@](=O)C[C@@H]2C1 76633305 572422796 /nfs/dbraw/zinc/42/27/96/572422796.db2.gz CULHVUMNNXXNKG-LWINAJNOSA-N 2 0 188.296 -0.460 10 0 ABAERP C[NH+](C)CC[C@@H](N)C[NH3+] 44471829 572422798 /nfs/dbraw/zinc/42/27/98/572422798.db2.gz GQAPYZPSIMIRRK-ZCFIWIBFSA-N 2 0 131.223 -0.776 10 0 ABAERP C[NH+](C)CC[C@H](N)C[NH3+] 44471826 572423114 /nfs/dbraw/zinc/42/31/14/572423114.db2.gz GQAPYZPSIMIRRK-LURJTMIESA-N 2 0 131.223 -0.776 10 0 ABAERP [NH3+]C[C@@H]1CC[N@@H+]2CC[S@@](=O)C[C@H]12 76633286 572423902 /nfs/dbraw/zinc/42/39/02/572423902.db2.gz YSPZABRPJXLJRI-SXMVTHIZSA-N 2 0 188.296 -0.602 10 0 ABAERP C[C@H]([NH3+])C[C@@H](N)C[NH3+] 44469209 572423515 /nfs/dbraw/zinc/42/35/15/572423515.db2.gz MOGSSJJMBSGSML-CRCLSJGQSA-N 2 0 117.196 -0.990 10 0 ABAERP C[N@@H+]1CCSC[C@@H]1CC(=O)C[NH3+] 76633309 572423648 /nfs/dbraw/zinc/42/36/48/572423648.db2.gz FRSVGKNWLYJCEZ-ZETCQYMHSA-N 2 0 188.296 -0.049 10 0 ABAERP [NH3+][C@@H]1CCN2CC[S@](=O)C[C@@H]2C1 76633308 572423920 /nfs/dbraw/zinc/42/39/20/572423920.db2.gz CULHVUMNNXXNKG-RGNHYFCHSA-N 2 0 188.296 -0.460 10 0 ABAERP COC[C@H](C)[NH2+]CCC[NH3+] 53195426 572424271 /nfs/dbraw/zinc/42/42/71/572424271.db2.gz AJOPWLVPPGGCDV-ZETCQYMHSA-N 2 0 146.234 -0.040 10 0 ABAERP C[N@@H+]1CCSC[C@H]1CC(=O)C[NH3+] 76633311 572424442 /nfs/dbraw/zinc/42/44/42/572424442.db2.gz FRSVGKNWLYJCEZ-SSDOTTSWSA-N 2 0 188.296 -0.049 10 0 ABAERP COC[C@@H](C)[NH2+]CCC[NH3+] 53195427 572424825 /nfs/dbraw/zinc/42/48/25/572424825.db2.gz AJOPWLVPPGGCDV-SSDOTTSWSA-N 2 0 146.234 -0.040 10 0 ABAERP [NH3+]C[C@@H]1CC[N@@H+]2CC[S@](=O)C[C@H]12 76633288 572425421 /nfs/dbraw/zinc/42/54/21/572425421.db2.gz YSPZABRPJXLJRI-JOAULVNJSA-N 2 0 188.296 -0.602 10 0 ABAERP CC[NH2+][C@](C)(CN)COC 53198623 572425730 /nfs/dbraw/zinc/42/57/30/572425730.db2.gz GJQXMKMKUJKRTA-SSDOTTSWSA-N 2 0 146.234 -0.040 10 0 ABAERP CC[NH2+][C@@](C)(CN)COC 53198622 572426306 /nfs/dbraw/zinc/42/63/06/572426306.db2.gz GJQXMKMKUJKRTA-ZETCQYMHSA-N 2 0 146.234 -0.040 10 0 ABAERP CN1CCN(C)[C@H](CC(=O)C[NH3+])C1 76630838 572426628 /nfs/dbraw/zinc/42/66/28/572426628.db2.gz IIDUYCDGUBFJIV-MRVPVSSYSA-N 2 0 185.271 -0.850 10 0 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ABAERP C[N@@H+]1C[C@H](CC[NH3+])[C@H]2COC[C@H]21 250592160 572484834 /nfs/dbraw/zinc/48/48/34/572484834.db2.gz HRHRLJQFHBRQGP-DJLDLDEBSA-N 2 0 170.256 -0.088 10 0 ABAERP C[N@@H+]1CCC[C@@H]([C@@H]([NH3+])CC(N)=O)C1 250593101 572485207 /nfs/dbraw/zinc/48/52/07/572485207.db2.gz HYDHYJCBAWITTR-SFYZADRCSA-N 2 0 185.271 -0.469 10 0 ABAERP C[N@@H+]1C[C@H](CC[NH3+])[C@@H]2COC[C@@H]21 250592159 572485338 /nfs/dbraw/zinc/48/53/38/572485338.db2.gz HRHRLJQFHBRQGP-CIUDSAMLSA-N 2 0 170.256 -0.088 10 0 ABAERP C[N@@H+]1CC[C@H](O)[C@H]1CCC[NH3+] 250630235 572485541 /nfs/dbraw/zinc/48/55/41/572485541.db2.gz QXSYCYHFLVIQJI-SFYZADRCSA-N 2 0 158.245 -0.210 10 0 ABAERP C[N@@H+]1CC[C@H](CC(=O)N[C@H]2C[C@@H]2[NH3+])C1 250592475 572485476 /nfs/dbraw/zinc/48/54/76/572485476.db2.gz HTMFPPSKLRNCFU-VGMNWLOBSA-N 2 0 197.282 -0.456 10 0 ABAERP CN1CC[C@@H]([NH3+])[C@@H](C[NH+](C)C)C1 250589657 572485572 /nfs/dbraw/zinc/48/55/72/572485572.db2.gz HEXTUPOKFZEURZ-DTWKUNHWSA-N 2 0 171.288 -0.173 10 0 ABAERP 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C[N@@H+]1CC[C@H](CC[C@@H]([NH3+])C(N)=O)C1 250630926 572488243 /nfs/dbraw/zinc/48/82/43/572488243.db2.gz RCOBQFCPLIIYEJ-JGVFFNPUSA-N 2 0 185.271 -0.469 10 0 ABAERP C[N@@H+]1CC[C@H](CC(=O)N[C@H]2C[C@H]2[NH3+])C1 250592468 572488329 /nfs/dbraw/zinc/48/83/29/572488329.db2.gz HTMFPPSKLRNCFU-HLTSFMKQSA-N 2 0 197.282 -0.456 10 0 ABAERP CN1CC[C@@H]2[C@@H](C[NH3+])CC[N@@H+]2CC1 250584016 572488501 /nfs/dbraw/zinc/48/85/01/572488501.db2.gz GJEBYEIPIIFWDX-NXEZZACHSA-N 2 0 183.299 -0.029 10 0 ABAERP C[N@@H+]1CC[C@@H](CC[C@@H]([NH3+])C(N)=O)C1 250630922 572488623 /nfs/dbraw/zinc/48/86/23/572488623.db2.gz RCOBQFCPLIIYEJ-HTQZYQBOSA-N 2 0 185.271 -0.469 10 0 ABAERP CN1C[C@@H]([NH3+])C[C@H]1CC[NH+](C)C 250605802 572489047 /nfs/dbraw/zinc/48/90/47/572489047.db2.gz LFWGRLXUOVGMIL-DTWKUNHWSA-N 2 0 171.288 -0.031 10 0 ABAERP CN1C[C@H]([NH3+])C[C@H]1CC[NH+](C)C 250605804 572489924 /nfs/dbraw/zinc/48/99/24/572489924.db2.gz LFWGRLXUOVGMIL-RKDXNWHRSA-N 2 0 171.288 -0.031 10 0 ABAERP 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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 YICZQYOIAILHTJ-SSDOTTSWSA-N 2 0 192.266 -0.246 10 0 ABAERP CC1(C(=O)NCCC[NH3+])CC[NH2+]CC1 62841165 572518057 /nfs/dbraw/zinc/51/80/57/572518057.db2.gz STKPHFORKUWGNU-UHFFFAOYSA-N 2 0 199.298 -0.159 10 0 ABAERP C[N@@H+]1C[C@H](C[NH3+])[C@@H]2COCC[C@H]21 250650807 572518590 /nfs/dbraw/zinc/51/85/90/572518590.db2.gz WQAJOQBEKZRWRX-XHNCKOQMSA-N 2 0 170.256 -0.088 10 0 ABAERP Cc1cc(CNCC[NH3+])n(C)n1 84244394 572519698 /nfs/dbraw/zinc/51/96/98/572519698.db2.gz IQRQVAYAUMPJIW-UHFFFAOYSA-N 2 0 168.244 -0.223 10 0 ABAERP CN(C)[C@H](CC[NH+](C)C)[C@H]([NH3+])CO 74275381 572520953 /nfs/dbraw/zinc/52/09/53/572520953.db2.gz SXXXNQVPONWJLA-RKDXNWHRSA-N 2 0 189.303 -0.812 10 0 ABAERP C[N@@H+]1C[C@H](C[NH3+])[C@H]2COCC[C@H]21 250650804 572518986 /nfs/dbraw/zinc/51/89/86/572518986.db2.gz WQAJOQBEKZRWRX-DJLDLDEBSA-N 2 0 170.256 -0.088 10 0 ABAERP [NH3+]CC(=O)N1CCC[N@@H+]2CCC[C@H]2C1 62942846 572519729 /nfs/dbraw/zinc/51/97/29/572519729.db2.gz BTRRTZZUJWWXQE-VIFPVBQESA-N 2 0 197.282 -0.358 10 0 ABAERP C[N@@H+]1CC[C@H](O)[C@H](C[NH3+])CC1 250650499 572519449 /nfs/dbraw/zinc/51/94/49/572519449.db2.gz WOZYTVPPERNRQB-YUMQZZPRSA-N 2 0 158.245 -0.352 10 0 ABAERP C[N@@H+]1CC[C@H](O)[C@@H](C[NH3+])CC1 250650497 572519513 /nfs/dbraw/zinc/51/95/13/572519513.db2.gz WOZYTVPPERNRQB-SFYZADRCSA-N 2 0 158.245 -0.352 10 0 ABAERP C[C@H](C(N)=[NH2+])N1CC[C@H]([NH+](C)C)C1 62965957 572520012 /nfs/dbraw/zinc/52/00/12/572520012.db2.gz JFYNGRJGOSSQKM-SFYZADRCSA-N 2 0 184.287 -0.053 10 0 ABAERP C[NH+](C)[C@@H]1CCN(CC(N)=[NH2+])C1 62965934 572520638 /nfs/dbraw/zinc/52/06/38/572520638.db2.gz KUJOBAXDCOAANQ-SSDOTTSWSA-N 2 0 170.260 -0.442 10 0 ABAERP CN(C)[C@@H](CC[NH+](C)C)[C@H]([NH3+])CO 74275379 572521083 /nfs/dbraw/zinc/52/10/83/572521083.db2.gz SXXXNQVPONWJLA-BDAKNGLRSA-N 2 0 189.303 -0.812 10 0 ABAERP C[N@@H+]1CCC[C@H](C[NH3+])[C@@H](O)C1 250663657 572521153 /nfs/dbraw/zinc/52/11/53/572521153.db2.gz ZGVPJMZCMXLYNT-SFYZADRCSA-N 2 0 158.245 -0.352 10 0 ABAERP CN(C)[C@@H](CC[NH+](C)C)[C@@H]([NH3+])CO 74275382 572521214 /nfs/dbraw/zinc/52/12/14/572521214.db2.gz SXXXNQVPONWJLA-IUCAKERBSA-N 2 0 189.303 -0.812 10 0 ABAERP [NH3+]CC(=O)N1CCC[N@@H+]2CCC[C@@H]2C1 62942845 572521542 /nfs/dbraw/zinc/52/15/42/572521542.db2.gz BTRRTZZUJWWXQE-SECBINFHSA-N 2 0 197.282 -0.358 10 0 ABAERP C[C@@H](C(N)=[NH2+])N1CC[C@H]([NH+](C)C)C1 62965956 572521681 /nfs/dbraw/zinc/52/16/81/572521681.db2.gz JFYNGRJGOSSQKM-YUMQZZPRSA-N 2 0 184.287 -0.053 10 0 ABAERP CN1CC[C@H]([N@@H+]2C[C@H]3[C@H](C[NH3+])[C@H]3C2)C1 250652068 572521778 /nfs/dbraw/zinc/52/17/78/572521778.db2.gz WYRDHGNGKDYYOX-XWLWVQCSSA-N 2 0 195.310 -0.173 10 0 ABAERP Cc1[nH+]cc(C[C@H](C[NH3+])CO)n1C 689737412 572521799 /nfs/dbraw/zinc/52/17/99/572521799.db2.gz ORUQJOFJLMCHRV-MRVPVSSYSA-N 2 0 183.255 -0.162 10 0 ABAERP CC[NH2+][C@@H]1CC[N@H+](C)CC[C@H]1C(N)=O 250665339 572521807 /nfs/dbraw/zinc/52/18/07/572521807.db2.gz RITAAUPZRQNJMU-RKDXNWHRSA-N 2 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CC(C)[C@@H]1[C@@H](O)[C@@H](C[NH3+])C[N@@H+]1C 251333402 572559435 /nfs/dbraw/zinc/55/94/35/572559435.db2.gz OTWXTUAJCGQYJS-YIZRAAEISA-N 2 0 172.272 -0.108 10 0 ABAERP COC(=O)C[C@@H]([NH3+])CCC[NH3+] 238328117 572561375 /nfs/dbraw/zinc/56/13/75/572561375.db2.gz CVKZMFZZKLTQQE-LURJTMIESA-N 2 0 160.217 -0.384 10 0 ABAERP CC(C)[N@@H+]1CC[C@](O)(C[NH3+])C1 45659853 572561502 /nfs/dbraw/zinc/56/15/02/572561502.db2.gz OFMUOQOGDHIYRE-QMMMGPOBSA-N 2 0 158.245 -0.210 10 0 ABAERP [NH3+]C[C@H](O)C[NH+]1CCC(F)CC1 689467713 572561895 /nfs/dbraw/zinc/56/18/95/572561895.db2.gz CJXQUXGRMLCSBV-QMMMGPOBSA-N 2 0 176.235 -0.260 10 0 ABAERP COCC[N@@H+]1CCC[C@@](O)(C[NH3+])C1 238330484 572562815 /nfs/dbraw/zinc/56/28/15/572562815.db2.gz NWDCUAHEGNMITN-SECBINFHSA-N 2 0 188.271 -0.582 10 0 ABAERP CC[C@H](C)N1CC(=O)N[C@H](C[NH3+])C1 251528209 572564940 /nfs/dbraw/zinc/56/49/40/572564940.db2.gz AOMYLMILYXJWEX-JGVFFNPUSA-N 2 0 185.271 -0.456 10 0 ABAERP [NH3+]C[C@@H](O)C[NH+]1CCC(F)CC1 689467701 572565167 /nfs/dbraw/zinc/56/51/67/572565167.db2.gz CJXQUXGRMLCSBV-MRVPVSSYSA-N 2 0 176.235 -0.260 10 0 ABAERP CC(C)[N@@H+]1CC[C@@](O)(C[NH3+])C1 45659855 572565680 /nfs/dbraw/zinc/56/56/80/572565680.db2.gz OFMUOQOGDHIYRE-MRVPVSSYSA-N 2 0 158.245 -0.210 10 0 ABAERP CC(C)[N@@H+]1CC[C@](N)(C[NH3+])C1 45658567 572565979 /nfs/dbraw/zinc/56/59/79/572565979.db2.gz NGPFNOBUKCRVOW-QMMMGPOBSA-N 2 0 157.261 -0.243 10 0 ABAERP CC(C)[N@@H+]1CC[C@@](N)(C[NH3+])C1 45658569 572566095 /nfs/dbraw/zinc/56/60/95/572566095.db2.gz NGPFNOBUKCRVOW-MRVPVSSYSA-N 2 0 157.261 -0.243 10 0 ABAERP C[C@H](CC(N)=O)[N@@H+]1CC[C@@H](C[NH3+])C1 251532127 572566191 /nfs/dbraw/zinc/56/61/91/572566191.db2.gz KGTDYAWAIGXPEP-SFYZADRCSA-N 2 0 185.271 -0.469 10 0 ABAERP C[C@H]1C[N@H+](C)C[C@@H](CC[NH3+])N1C 251531908 572566513 /nfs/dbraw/zinc/56/65/13/572566513.db2.gz AUYITBSPMSNEGY-DTWKUNHWSA-N 2 0 171.288 -0.031 10 0 ABAERP C[C@@H](CC(N)=O)[N@@H+]1CC[C@@H](C[NH3+])C1 251532139 572566890 /nfs/dbraw/zinc/56/68/90/572566890.db2.gz 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0 176.285 -0.647 10 0 ABAERP CC[C@H](O)C[NH2+]C[C@H](C)C[NH3+] 307852192 572649840 /nfs/dbraw/zinc/64/98/40/572649840.db2.gz AYNLKJCKORSYDC-SFYZADRCSA-N 2 0 160.261 -0.058 10 0 ABAERP C[C@@H](CNC(=O)C1(C[NH3+])CC1)[NH+](C)C 87671010 572650393 /nfs/dbraw/zinc/65/03/93/572650393.db2.gz MTNCEJFLZFTRLT-QMMMGPOBSA-N 2 0 199.298 -0.208 10 0 ABAERP CC[N@H+](C)CCNC(=O)C1(C[NH3+])CC1 87671125 572652335 /nfs/dbraw/zinc/65/23/35/572652335.db2.gz JBWJPOCXTTXPBO-UHFFFAOYSA-N 2 0 199.298 -0.207 10 0 ABAERP CN(CC[NH+](C)C)C(=O)C1(C[NH3+])CC1 87671249 572652847 /nfs/dbraw/zinc/65/28/47/572652847.db2.gz ORGBETRZTSIDMK-UHFFFAOYSA-N 2 0 199.298 -0.255 10 0 ABAERP C[C@H](CNC(=O)C1(C[NH3+])CC1)[NH+](C)C 87671011 572653045 /nfs/dbraw/zinc/65/30/45/572653045.db2.gz MTNCEJFLZFTRLT-MRVPVSSYSA-N 2 0 199.298 -0.208 10 0 ABAERP C[NH+](C)CCNC(=O)C1(C[NH3+])CCC1 87670351 572653119 /nfs/dbraw/zinc/65/31/19/572653119.db2.gz HBHCXHPVXLUFCW-UHFFFAOYSA-N 2 0 199.298 -0.207 10 0 ABAERP 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/nfs/dbraw/zinc/65/49/71/572654971.db2.gz ISFSULQDLWQTTG-SFYZADRCSA-N 2 0 160.261 -0.045 10 0 ABAERP C[NH2+]C[C@@H](C)N1CC[NH2+][C@H](C)C1 251886848 572655085 /nfs/dbraw/zinc/65/50/85/572655085.db2.gz VGGFURBUCDTTGE-RKDXNWHRSA-N 2 0 171.288 -0.112 10 0 ABAERP CC[NH2+][C@@H](C)[C@](C)(O)C[NH2+]C 85075323 572655160 /nfs/dbraw/zinc/65/51/60/572655160.db2.gz ISFSULQDLWQTTG-JGVFFNPUSA-N 2 0 160.261 -0.045 10 0 ABAERP CC[NH2+][C@@H](C)[C@@](C)(O)C[NH2+]C 85075327 572655243 /nfs/dbraw/zinc/65/52/43/572655243.db2.gz ISFSULQDLWQTTG-YUMQZZPRSA-N 2 0 160.261 -0.045 10 0 ABAERP C[C@H](C[NH3+])CN1CC[NH2+]C[C@H]1C 251918025 572655472 /nfs/dbraw/zinc/65/54/72/572655472.db2.gz XSYNZPOPFHHTFY-RKDXNWHRSA-N 2 0 171.288 -0.125 10 0 ABAERP C[NH2+]C[C@@H](C)N1CC[NH2+][C@@H](C)C1 251886847 572655745 /nfs/dbraw/zinc/65/57/45/572655745.db2.gz VGGFURBUCDTTGE-DTWKUNHWSA-N 2 0 171.288 -0.112 10 0 ABAERP C[NH2+]C[C@@H](C)N1CC[NH2+]C[C@H]1C 251915341 572656614 /nfs/dbraw/zinc/65/66/14/572656614.db2.gz XNAHAOZJCJNNOR-RKDXNWHRSA-N 2 0 171.288 -0.112 10 0 ABAERP CC(C)C[NH2+]C[C@H]1C[C@H](O)C[NH2+]1 85081177 572656926 /nfs/dbraw/zinc/65/69/26/572656926.db2.gz SUMRXNFBIIQLGD-BDAKNGLRSA-N 2 0 172.272 -0.045 10 0 ABAERP C[NH2+][C@@H](C)CN1CC[NH2+]C[C@@H]1C 251908020 572657308 /nfs/dbraw/zinc/65/73/08/572657308.db2.gz WYNHYLXUXFDPHL-IUCAKERBSA-N 2 0 171.288 -0.112 10 0 ABAERP C[C@H]1C[NH2+]CCN1C[C@H](C)C[NH3+] 251918022 572657371 /nfs/dbraw/zinc/65/73/71/572657371.db2.gz XSYNZPOPFHHTFY-BDAKNGLRSA-N 2 0 171.288 -0.125 10 0 ABAERP C[NH2+][C@@H](C)CN1CC[NH2+]C[C@H]1C 251908019 572657483 /nfs/dbraw/zinc/65/74/83/572657483.db2.gz WYNHYLXUXFDPHL-DTWKUNHWSA-N 2 0 171.288 -0.112 10 0 ABAERP C[C@H](C[NH3+])C[N@@H+]1CCC(=O)N[C@H](C)C1 251923472 572660031 /nfs/dbraw/zinc/66/00/31/572660031.db2.gz YDIIJYJIEYZZGH-RKDXNWHRSA-N 2 0 199.298 -0.208 10 0 ABAERP C[C@H](C[NH2+]CCO)C[NH+](C)C 307863498 572661356 /nfs/dbraw/zinc/66/13/56/572661356.db2.gz ICXLVIYUNRJIEF-MRVPVSSYSA-N 2 0 160.261 -0.234 10 0 ABAERP C[NH2+][C@@H](C)CN1CC[NH2+][C@@H](C)C1 251934498 572661546 /nfs/dbraw/zinc/66/15/46/572661546.db2.gz ZAWMXIOLRVPSKC-IUCAKERBSA-N 2 0 171.288 -0.112 10 0 ABAERP C[N@@H+]1CCn2c(C[NH3+])nnc2C1 74335871 572661768 /nfs/dbraw/zinc/66/17/68/572661768.db2.gz SGBBFWNLUQBBHG-UHFFFAOYSA-N 2 0 167.216 -0.818 10 0 ABAERP C[C@@H]1CCC[NH2+][C@@H]1C(=O)NCC[NH3+] 235287132 572661916 /nfs/dbraw/zinc/66/19/16/572661916.db2.gz KFJBLHKINPRWCI-SFYZADRCSA-N 2 0 185.271 -0.551 10 0 ABAERP N[C@]1(CO)CCC[NH2+]C1 116196484 572663848 /nfs/dbraw/zinc/66/38/48/572663848.db2.gz ZIYHEDUWQATXEB-ZCFIWIBFSA-N 2 0 130.191 -0.940 10 0 ABAERP N[C@@]1(CO)CCC[NH2+]C1 116196482 572664100 /nfs/dbraw/zinc/66/41/00/572664100.db2.gz ZIYHEDUWQATXEB-LURJTMIESA-N 2 0 130.191 -0.940 10 0 ABAERP C[N@@H+]1CCc2c(n[nH]c2C[NH3+])C1 74337218 572664149 /nfs/dbraw/zinc/66/41/49/572664149.db2.gz RBTGPNHUSCLPRE-UHFFFAOYSA-N 2 0 166.228 -0.144 10 0 ABAERP C[N@H+]1Cc2c[nH]nc2[C@@H](C[NH3+])C1 74337388 572664817 /nfs/dbraw/zinc/66/48/17/572664817.db2.gz OOGBHHKDAOVBTP-LURJTMIESA-N 2 0 166.228 -0.103 10 0 ABAERP C[C@@H](O)C[N@@H+]1CCO[C@@H](CC[NH3+])C1 238386954 572665469 /nfs/dbraw/zinc/66/54/69/572665469.db2.gz RWWAJTLVYVAQJP-BDAKNGLRSA-N 2 0 188.271 -0.583 10 0 ABAERP CN1CCc2[nH+]cn(CC[NH3+])c21 74337391 572666144 /nfs/dbraw/zinc/66/61/44/572666144.db2.gz DZWNCGTYWRRMAN-UHFFFAOYSA-N 2 0 166.228 -0.166 10 0 ABAERP C[N@@H+]1CCn2c(C[NH3+])cnc2C1 74337227 572666395 /nfs/dbraw/zinc/66/63/95/572666395.db2.gz FIABLDPNSIPLFO-UHFFFAOYSA-N 2 0 166.228 -0.213 10 0 ABAERP C[C@@H]1CCN(C)[C@@H](CC[NH3+])C(=O)N1 252124890 572667125 /nfs/dbraw/zinc/66/71/25/572667125.db2.gz JYEKDSOPWRLIOI-SFYZADRCSA-N 2 0 185.271 -0.456 10 0 ABAERP C[C@@H](O)C[NH2+]CCCNCCC[NH3+] 238389706 572667357 /nfs/dbraw/zinc/66/73/57/572667357.db2.gz BZBDPBHYQHYBCR-SECBINFHSA-N 2 0 189.303 -0.715 10 0 ABAERP C[C@@H]([NH3+])[C@@]1(O)CCC[N@H+](C)C1 74342119 572668526 /nfs/dbraw/zinc/66/85/26/572668526.db2.gz KTIYMHSKVZUWHK-HTQZYQBOSA-N 2 0 158.245 -0.210 10 0 ABAERP C[C@H]([NH3+])[C@@]1(O)CCC[N@H+](C)C1 74342117 572668558 /nfs/dbraw/zinc/66/85/58/572668558.db2.gz KTIYMHSKVZUWHK-JGVFFNPUSA-N 2 0 158.245 -0.210 10 0 ABAERP C[C@@H]([NH3+])[C@]1(O)CCC[N@H+](C)C1 74342114 572669690 /nfs/dbraw/zinc/66/96/90/572669690.db2.gz KTIYMHSKVZUWHK-SFYZADRCSA-N 2 0 158.245 -0.210 10 0 ABAERP C[C@H]1CCN(C)[C@@H](CC[NH3+])C(=O)N1 252124892 572670077 /nfs/dbraw/zinc/67/00/77/572670077.db2.gz JYEKDSOPWRLIOI-YUMQZZPRSA-N 2 0 185.271 -0.456 10 0 ABAERP C[C@H]([NH3+])[C@]1(O)CCC[N@H+](C)C1 74342112 572670136 /nfs/dbraw/zinc/67/01/36/572670136.db2.gz KTIYMHSKVZUWHK-YUMQZZPRSA-N 2 0 158.245 -0.210 10 0 ABAERP CC[NH2+][C@@H](C)CNC(=O)C[NH3+] 308089384 572671060 /nfs/dbraw/zinc/67/10/60/572671060.db2.gz RSWVZLNPOMVAQP-LURJTMIESA-N 2 0 159.233 -0.941 10 0 ABAERP CO[C@H](C)C[NH2+]C[C@@H]1COC[C@H]1[NH3+] 299893937 572673824 /nfs/dbraw/zinc/67/38/24/572673824.db2.gz QPYKEQICGUNVRU-IWSPIJDZSA-N 2 0 188.271 -0.415 10 0 ABAERP CO[C@H](C)C[NH2+]C[C@H]1COC[C@H]1[NH3+] 299893936 572674648 /nfs/dbraw/zinc/67/46/48/572674648.db2.gz QPYKEQICGUNVRU-HRDYMLBCSA-N 2 0 188.271 -0.415 10 0 ABAERP C[N@@H+]1CCN2CC[C@@H](C[NH3+])C[C@@H]2C1 250368086 572676941 /nfs/dbraw/zinc/67/69/41/572676941.db2.gz HCRPTINCDIKFMO-NXEZZACHSA-N 2 0 183.299 -0.029 10 0 ABAERP C[N@@H+]1CCN2CCC[C@@H]([NH3+])[C@@H]2C1 250368586 572677374 /nfs/dbraw/zinc/67/73/74/572677374.db2.gz HHDMNRLTGMMWOT-BDAKNGLRSA-N 2 0 169.272 -0.277 10 0 ABAERP C[C@H](C[NH3+])SC[C@H](O)CC[NH3+] 307866530 572677464 /nfs/dbraw/zinc/67/74/64/572677464.db2.gz JPXSXATXVGONRL-RNFRBKRXSA-N 2 0 178.301 -0.224 10 0 ABAERP C[C@H](CC[NH+](C)C)NCC[NH3+] 307868956 572677655 /nfs/dbraw/zinc/67/76/55/572677655.db2.gz KTXCGJYRQCMHRG-MRVPVSSYSA-N 2 0 159.277 -0.125 10 0 ABAERP C[C@H](C[NH3+])SC[C@@H](O)CC[NH3+] 307866531 572677764 /nfs/dbraw/zinc/67/77/64/572677764.db2.gz JPXSXATXVGONRL-RQJHMYQMSA-N 2 0 178.301 -0.224 10 0 ABAERP C[N@@H+]1CCN2CCC[C@H]([NH3+])[C@H]2C1 250368588 572678523 /nfs/dbraw/zinc/67/85/23/572678523.db2.gz HHDMNRLTGMMWOT-DTWKUNHWSA-N 2 0 169.272 -0.277 10 0 ABAERP C[N@@H+]1CCN2CCC[C@@H]([NH3+])[C@H]2C1 250368592 572679269 /nfs/dbraw/zinc/67/92/69/572679269.db2.gz HHDMNRLTGMMWOT-RKDXNWHRSA-N 2 0 169.272 -0.277 10 0 ABAERP COC[C@H](CCC[NH3+])[NH2+]CCN 234783974 572679307 /nfs/dbraw/zinc/67/93/07/572679307.db2.gz RAQBWONSYKMBEL-QMMMGPOBSA-N 2 0 175.276 -0.711 10 0 ABAERP C[N@@H+]1CCN2CC[C@@H](C[NH3+])C[C@H]2C1 250368094 572679416 /nfs/dbraw/zinc/67/94/16/572679416.db2.gz HCRPTINCDIKFMO-ZJUUUORDSA-N 2 0 183.299 -0.029 10 0 ABAERP C[C@@H](CC[NH+](C)C)NCC[NH3+] 307868961 572679974 /nfs/dbraw/zinc/67/99/74/572679974.db2.gz KTXCGJYRQCMHRG-QMMMGPOBSA-N 2 0 159.277 -0.125 10 0 ABAERP C[N@H+](CCCCF)C[C@@H](O)C[NH3+] 308093879 572679991 /nfs/dbraw/zinc/67/99/91/572679991.db2.gz WGPZCQBEYCOVNW-QMMMGPOBSA-N 2 0 178.251 -0.013 10 0 ABAERP C[N@H+](CCCCF)C[C@H](O)C[NH3+] 308093878 572681008 /nfs/dbraw/zinc/68/10/08/572681008.db2.gz WGPZCQBEYCOVNW-MRVPVSSYSA-N 2 0 178.251 -0.013 10 0 ABAERP CC[N@H+](C)CC[C@@H](O)C[NH2+]C 307868129 572681900 /nfs/dbraw/zinc/68/19/00/572681900.db2.gz KGBCFWWKQRGWFT-MRVPVSSYSA-N 2 0 160.261 -0.092 10 0 ABAERP CC[N@H+](C)CC[C@H](O)C[NH2+]C 307868134 572682361 /nfs/dbraw/zinc/68/23/61/572682361.db2.gz KGBCFWWKQRGWFT-QMMMGPOBSA-N 2 0 160.261 -0.092 10 0 ABAERP C[C@H]([NH3+])[C@@H](O)CC[C@@H](O)[C@H](C)[NH3+] 307869633 572684129 /nfs/dbraw/zinc/68/41/29/572684129.db2.gz ASTIVPWMHNROHC-DKXJUACHSA-N 2 0 176.260 -0.817 10 0 ABAERP COC(=O)[C@@H]1[C@@H]([NH3+])CC[N@H+](C)[C@@H]1C 253484669 572685088 /nfs/dbraw/zinc/68/50/88/572685088.db2.gz IVNFHNLIJXRTIC-CSMHCCOUSA-N 2 0 186.255 -0.173 10 0 ABAERP COC(=O)[C@@H]1[C@@H]([NH3+])CC[N@H+](C)[C@H]1C 253484670 572685785 /nfs/dbraw/zinc/68/57/85/572685785.db2.gz IVNFHNLIJXRTIC-FXQIFTODSA-N 2 0 186.255 -0.173 10 0 ABAERP C[C@@H]1OCC[C@@H]1CNC(=[NH2+])NC(N)=[NH2+] 235307538 572686618 /nfs/dbraw/zinc/68/66/18/572686618.db2.gz 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 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/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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10 0 ABAERP COC(=O)CC[NH2+]C[C@@H](C)C[NH3+] 308114358 572756077 /nfs/dbraw/zinc/75/60/77/572756077.db2.gz LSOCPMODUDWARX-ZETCQYMHSA-N 2 0 174.244 -0.266 10 0 ABAERP [NH3+]CCC[NH2+]Cc1c[nH]ccc1=O 236205090 572756098 /nfs/dbraw/zinc/75/60/98/572756098.db2.gz MLBAGEYLEPERLW-UHFFFAOYSA-N 2 0 181.239 -0.187 10 0 ABAERP CC(C)([NH3+])CC[NH2+]C[C@@H](O)CO 308115180 572756402 /nfs/dbraw/zinc/75/64/02/572756402.db2.gz MDCACJAZNSHSQA-SSDOTTSWSA-N 2 0 176.260 -0.943 10 0 ABAERP [NH3+]CCC[NH2+]Cc1ccc(=O)[nH]c1 236206711 572756568 /nfs/dbraw/zinc/75/65/68/572756568.db2.gz RAMSTIUWGMQZAS-UHFFFAOYSA-N 2 0 181.239 -0.187 10 0 ABAERP CNC(=O)[C@H](C)[NH2+]C[C@@H](C)C[NH3+] 308112816 572756787 /nfs/dbraw/zinc/75/67/87/572756787.db2.gz KWVKEZOEPMQHKG-BQBZGAKWSA-N 2 0 173.260 -0.695 10 0 ABAERP COC(=O)CC[NH2+]C[C@H](C)C[NH3+] 308114357 572757159 /nfs/dbraw/zinc/75/71/59/572757159.db2.gz LSOCPMODUDWARX-SSDOTTSWSA-N 2 0 174.244 -0.266 10 0 ABAERP CN(C[C@H]1CC[N@H+](C)C1)C(=O)CC[NH3+] 70916568 572757296 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/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 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/nfs/dbraw/zinc/84/73/05/572847305.db2.gz IQIMECBYOKJWKF-PELKAZGASA-N 2 0 192.328 -0.061 10 0 ABAERP C[C@@H](CNC(=O)C[NH3+])C[NH+](C)C 307963501 572847623 /nfs/dbraw/zinc/84/76/23/572847623.db2.gz OOLJSEWYZYDVSJ-ZETCQYMHSA-N 2 0 173.260 -0.741 10 0 ABAERP C[N@H+](C[C@@H](O)CC[NH3+])C1CC1 77261179 572847757 /nfs/dbraw/zinc/84/77/57/572847757.db2.gz YYINMVPAGAEPLL-QMMMGPOBSA-N 2 0 158.245 -0.210 10 0 ABAERP [NH3+]CCNCC[NH2+]C[C@H]1CCCO1 238588226 572848836 /nfs/dbraw/zinc/84/88/36/572848836.db2.gz SDXDPJSDXSOUPK-SECBINFHSA-N 2 0 187.287 -0.697 10 0 ABAERP [NH3+]CCNCC[NH2+]C[C@@H]1CCCO1 238588192 572850892 /nfs/dbraw/zinc/85/08/92/572850892.db2.gz SDXDPJSDXSOUPK-VIFPVBQESA-N 2 0 187.287 -0.697 10 0 ABAERP CCOCC[N@H+](C)CC[C@@H](O)C[NH3+] 87980192 572851876 /nfs/dbraw/zinc/85/18/76/572851876.db2.gz RHDAPIRJKZSFKG-SECBINFHSA-N 2 0 190.287 -0.336 10 0 ABAERP CCOCC[N@H+](C)CC[C@@H]([NH3+])CO 87980112 572852248 /nfs/dbraw/zinc/85/22/48/572852248.db2.gz HTQREVUTPMPYDH-SECBINFHSA-N 2 0 190.287 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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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[NH3+]CCCCNC(=O)[C@H]1C=C[C@H]([NH3+])C1 86091451 572863154 /nfs/dbraw/zinc/86/31/54/572863154.db2.gz PGTDNIKYIAVYSX-IUCAKERBSA-N 2 0 197.282 -0.255 10 0 ABAERP [NH3+]CCCCNC(=O)[C@H]1C=C[C@@H]([NH3+])C1 86091459 572863219 /nfs/dbraw/zinc/86/32/19/572863219.db2.gz PGTDNIKYIAVYSX-DTWKUNHWSA-N 2 0 197.282 -0.255 10 0 ABAERP NCC(C[NH3+])(C[NH3+])c1ccccc1 238610004 572863690 /nfs/dbraw/zinc/86/36/90/572863690.db2.gz BESQSKSUVZZVPY-UHFFFAOYSA-N 2 0 179.267 -0.200 10 0 ABAERP C[C@H](C[N@@H+]1C[C@@H](C)[C@@H]([NH3+])C1)C(N)=O 235373868 572865605 /nfs/dbraw/zinc/86/56/05/572865605.db2.gz IPWVJFJJZRFGJJ-PRJMDXOYSA-N 2 0 185.271 -0.613 10 0 ABAERP OCC[NH2+]C[C@@H]1C[NH+]2CCC1CC2 75576741 572871706 /nfs/dbraw/zinc/87/17/06/572871706.db2.gz ITRRUTQPITYMCE-SNVBAGLBSA-N 2 0 184.283 -0.090 10 0 ABAERP OCC[NH2+]C[C@H]1C[NH+]2CCC1CC2 75576742 572872010 /nfs/dbraw/zinc/87/20/10/572872010.db2.gz ITRRUTQPITYMCE-JTQLQIEISA-N 2 0 184.283 -0.090 10 0 ABAERP C[NH+](C)C[C@@H](O)COC1CC([NH3+])C1 308161373 572873693 /nfs/dbraw/zinc/87/36/93/572873693.db2.gz AMGTYVACBMPDQS-QJAFJHJLSA-N 2 0 188.271 -0.585 10 0 ABAERP [NH3+]CCC(=O)NC[C@@H]1CC[NH2+]C1 308155455 572874661 /nfs/dbraw/zinc/87/46/61/572874661.db2.gz AMTOOAWIYHTPLY-SSDOTTSWSA-N 2 0 171.244 -0.939 10 0 ABAERP C[NH2+][C@H]1CC(=O)N(CC[NH+](C)C)C1 77272535 572874997 /nfs/dbraw/zinc/87/49/97/572874997.db2.gz CKTLHSFHXBJYKJ-QMMMGPOBSA-N 2 0 185.271 -0.632 10 0 ABAERP C[NH2+][C@@H]1CC(=O)N(CC[NH+](C)C)C1 77272530 572875124 /nfs/dbraw/zinc/87/51/24/572875124.db2.gz CKTLHSFHXBJYKJ-MRVPVSSYSA-N 2 0 185.271 -0.632 10 0 ABAERP [NH3+]CCC(=O)NC[C@H]1CC[NH2+]C1 308155456 572875856 /nfs/dbraw/zinc/87/58/56/572875856.db2.gz AMTOOAWIYHTPLY-ZETCQYMHSA-N 2 0 171.244 -0.939 10 0 ABAERP C[NH+](C)C[C@H](O)COC1CC([NH3+])C1 308161372 572875897 /nfs/dbraw/zinc/87/58/97/572875897.db2.gz AMGTYVACBMPDQS-MGURRDGZSA-N 2 0 188.271 -0.585 10 0 ABAERP C[NH2+]CCCN[C@@H]1CC[NH2+]C1 308157475 572876721 /nfs/dbraw/zinc/87/67/21/572876721.db2.gz 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ABAERP C[N@H+](C(CO)CO)[C@@H]1CC[C@H]([NH3+])C1 308165098 572883076 /nfs/dbraw/zinc/88/30/76/572883076.db2.gz YWWRSVSABMYYRK-JGVFFNPUSA-N 2 0 188.271 -0.849 10 0 ABAERP C[C@@H]([NH3+])CN(C)C(=O)CC[NH+](C)C 308165469 572883782 /nfs/dbraw/zinc/88/37/82/572883782.db2.gz ZDWFNOGIXGWGFI-MRVPVSSYSA-N 2 0 187.287 -0.256 10 0 ABAERP C[N@H+](C(CO)CO)[C@H]1CC[C@H]([NH3+])C1 308165100 572884006 /nfs/dbraw/zinc/88/40/06/572884006.db2.gz YWWRSVSABMYYRK-YUMQZZPRSA-N 2 0 188.271 -0.849 10 0 ABAERP C[C@H]([NH3+])CN(C)C(=O)CC[NH+](C)C 308165470 572884563 /nfs/dbraw/zinc/88/45/63/572884563.db2.gz ZDWFNOGIXGWGFI-QMMMGPOBSA-N 2 0 187.287 -0.256 10 0 ABAERP C[C@H](C[NH+](C)C)OC(=O)CC[NH3+] 307968213 572884751 /nfs/dbraw/zinc/88/47/51/572884751.db2.gz UQGOVOYYYUNXGS-SSDOTTSWSA-N 2 0 174.244 -0.172 10 0 ABAERP [NH3+]CCC[C@H]([NH3+])Cn1cccn1 307968237 572885193 /nfs/dbraw/zinc/88/51/93/572885193.db2.gz UUDCPLPRMZCGRW-QMMMGPOBSA-N 2 0 168.244 -0.051 10 0 ABAERP [NH3+]CC[C@H](O)C[NH+]1CCOCC1 71496839 572885200 /nfs/dbraw/zinc/88/52/00/572885200.db2.gz JKUMGPCJKHRKCZ-QMMMGPOBSA-N 2 0 174.244 -0.972 10 0 ABAERP C[C@@H](C[NH+](C)C)OC(=O)CC[NH3+] 307968214 572886277 /nfs/dbraw/zinc/88/62/77/572886277.db2.gz UQGOVOYYYUNXGS-ZETCQYMHSA-N 2 0 174.244 -0.172 10 0 ABAERP CC[NH2+][C@H](C)c1cn(CC[NH3+])nn1 308167449 572886877 /nfs/dbraw/zinc/88/68/77/572886877.db2.gz ZYQSZEJWONAWTA-SSDOTTSWSA-N 2 0 183.259 -0.093 10 0 ABAERP CC[NH2+][C@@H](C)c1cn(CC[NH3+])nn1 308167452 572887730 /nfs/dbraw/zinc/88/77/30/572887730.db2.gz ZYQSZEJWONAWTA-ZETCQYMHSA-N 2 0 183.259 -0.093 10 0 ABAERP CC(C)(C[NH3+])[NH2+]CCn1cncn1 308169332 572890396 /nfs/dbraw/zinc/89/03/96/572890396.db2.gz BYHGRQPLBMVYQU-UHFFFAOYSA-N 2 0 183.259 -0.395 10 0 ABAERP C[C@@H](C[NH3+])CC(=O)N[C@@H]1CC[N@H+](C)C1 87985562 572890632 /nfs/dbraw/zinc/89/06/32/572890632.db2.gz VVFZUMNAIPQUIA-RKDXNWHRSA-N 2 0 199.298 -0.208 10 0 ABAERP C[C@@H](C[NH3+])CC(=O)N[C@H]1CC[N@H+](C)C1 87985566 572890798 /nfs/dbraw/zinc/89/07/98/572890798.db2.gz VVFZUMNAIPQUIA-BDAKNGLRSA-N 2 0 199.298 -0.208 10 0 ABAERP C[C@H](C[NH3+])CC(=O)N[C@@H]1CC[N@H+](C)C1 87985560 572890917 /nfs/dbraw/zinc/89/09/17/572890917.db2.gz VVFZUMNAIPQUIA-DTWKUNHWSA-N 2 0 199.298 -0.208 10 0 ABAERP C[C@H](C[NH3+])CC(=O)N[C@H]1CC[N@H+](C)C1 87985564 572891549 /nfs/dbraw/zinc/89/15/49/572891549.db2.gz VVFZUMNAIPQUIA-IUCAKERBSA-N 2 0 199.298 -0.208 10 0 ABAERP C[N@@H+]1CC[C@H](OC(=O)CC[NH3+])C1 307972669 572892738 /nfs/dbraw/zinc/89/27/38/572892738.db2.gz ZKWBKIHIDMTPKU-ZETCQYMHSA-N 2 0 172.228 -0.418 10 0 ABAERP C[N@@H+]1CC[C@@H](OC(=O)CC[NH3+])C1 307972668 572892829 /nfs/dbraw/zinc/89/28/29/572892829.db2.gz ZKWBKIHIDMTPKU-SSDOTTSWSA-N 2 0 172.228 -0.418 10 0 ABAERP CCNC(=O)CC[NH2+]CC(C)(C)[NH3+] 308175649 572898290 /nfs/dbraw/zinc/89/82/90/572898290.db2.gz AQNWOLKEWIKBHJ-UHFFFAOYSA-N 2 0 187.287 -0.161 10 0 ABAERP NC(=O)[C@@H]1CC[N@H+](CCC2C[NH2+]C2)C1 236271201 572898687 /nfs/dbraw/zinc/89/86/87/572898687.db2.gz JIGRCMQLMIVBLB-SECBINFHSA-N 2 0 197.282 -0.597 10 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250488237 572900603 /nfs/dbraw/zinc/90/06/03/572900603.db2.gz FQVDKRXHLNBRQP-BDAKNGLRSA-N 2 0 199.298 -0.081 10 0 ABAERP C[NH2+][C@H]1CN(C(C)C)CC[C@H]1C(N)=O 250488202 572900817 /nfs/dbraw/zinc/90/08/17/572900817.db2.gz FPQCBNVSVHLCSA-BDAKNGLRSA-N 2 0 199.298 -0.210 10 0 ABAERP C[C@H](CCC[NH3+])[NH2+][C@@H]1CNC(=O)C1 308176671 572900886 /nfs/dbraw/zinc/90/08/86/572900886.db2.gz BCGCGPVMRJEVJH-SFYZADRCSA-N 2 0 185.271 -0.408 10 0 ABAERP C[NH2+][C@H]1CN(C(C)C)CC[C@@H]1C(N)=O 250488205 572901154 /nfs/dbraw/zinc/90/11/54/572901154.db2.gz FPQCBNVSVHLCSA-IUCAKERBSA-N 2 0 199.298 -0.210 10 0 ABAERP C[NH2+]CCN(C)C(=O)C[C@@H](C)C[NH3+] 87987385 572901459 /nfs/dbraw/zinc/90/14/59/572901459.db2.gz ZYPXWQOSVHQHAB-MRVPVSSYSA-N 2 0 187.287 -0.351 10 0 ABAERP C[C@@H](CCCC[NH3+])[NH2+]C[C@H](O)CO 308177749 572902015 /nfs/dbraw/zinc/90/20/15/572902015.db2.gz BLPMCXUVJZIWLE-IUCAKERBSA-N 2 0 190.287 -0.553 10 0 ABAERP C[C@@H](CCCC[NH3+])[NH2+]C[C@@H](O)CO 308177745 572902492 /nfs/dbraw/zinc/90/24/92/572902492.db2.gz BLPMCXUVJZIWLE-DTWKUNHWSA-N 2 0 190.287 -0.553 10 0 ABAERP C[C@H](CCCC[NH3+])[NH2+]C[C@H](O)CO 308177741 572902858 /nfs/dbraw/zinc/90/28/58/572902858.db2.gz BLPMCXUVJZIWLE-BDAKNGLRSA-N 2 0 190.287 -0.553 10 0 ABAERP C[C@@H](CO)C[N@H+](C)CCOCC[NH3+] 301053107 572903058 /nfs/dbraw/zinc/90/30/58/572903058.db2.gz XNGDAAAZNNKWQV-SECBINFHSA-N 2 0 190.287 -0.478 10 0 ABAERP CC(C)([NH3+])C[NH2+]C(C)(C)CC(N)=O 308178768 572903515 /nfs/dbraw/zinc/90/35/15/572903515.db2.gz BTWLJVILNCKJJE-UHFFFAOYSA-N 2 0 187.287 -0.033 10 0 ABAERP CO[C@@H](C)C[N@H+](C)CC[C@H]([NH3+])CO 308180275 572903975 /nfs/dbraw/zinc/90/39/75/572903975.db2.gz CIHNVZWTGJFWSZ-IUCAKERBSA-N 2 0 190.287 -0.337 10 0 ABAERP CO[C@H](C)C[N@H+](C)CC[C@@H]([NH3+])CO 308180276 572904328 /nfs/dbraw/zinc/90/43/28/572904328.db2.gz CIHNVZWTGJFWSZ-RKDXNWHRSA-N 2 0 190.287 -0.337 10 0 ABAERP CO[C@H](C)C[N@H+](C)CC[C@H]([NH3+])CO 308180273 572905082 /nfs/dbraw/zinc/90/50/82/572905082.db2.gz CIHNVZWTGJFWSZ-BDAKNGLRSA-N 2 0 190.287 -0.337 10 0 ABAERP Cn1c(C(N)=[NH2+])nnc1[C@H]1CCC[NH2+]1 75847860 572905486 /nfs/dbraw/zinc/90/54/86/572905486.db2.gz VRSNAQWBRIKVOY-RXMQYKEDSA-N 2 0 194.242 -0.476 10 0 ABAERP CO[C@@H](C)C[N@H+](C)CC[C@@H]([NH3+])CO 308180274 572905817 /nfs/dbraw/zinc/90/58/17/572905817.db2.gz CIHNVZWTGJFWSZ-DTWKUNHWSA-N 2 0 190.287 -0.337 10 0 ABAERP Cn1c(CC[NH3+])nnc1[C@H]1CCC[NH2+]1 75845554 572905846 /nfs/dbraw/zinc/90/58/46/572905846.db2.gz KLGMPJHLIYOVLS-SSDOTTSWSA-N 2 0 195.270 -0.259 10 0 ABAERP Cn1c(C[NH3+])nnc1[C@@H]1CCC[NH2+]1 75844900 572905928 /nfs/dbraw/zinc/90/59/28/572905928.db2.gz KZLJHMTZFFMSRQ-LURJTMIESA-N 2 0 181.243 -0.302 10 0 ABAERP C[C@H](C[NH3+])N(C)C[C@H](O)C[NH+](C)C 308181329 572906028 /nfs/dbraw/zinc/90/60/28/572906028.db2.gz CWUKJDHPWNYUHH-RKDXNWHRSA-N 2 0 189.303 -0.812 10 0 ABAERP Cn1c(CC[NH3+])nnc1[C@@H]1CCC[NH2+]1 75845553 572906066 /nfs/dbraw/zinc/90/60/66/572906066.db2.gz KLGMPJHLIYOVLS-ZETCQYMHSA-N 2 0 195.270 -0.259 10 0 ABAERP CC(C)(CC[NH3+])C(=O)NCCC[NH3+] 308185792 572906097 /nfs/dbraw/zinc/90/60/97/572906097.db2.gz JOBCGUOSBUFIOQ-UHFFFAOYSA-N 2 0 187.287 -0.174 10 0 ABAERP CC[NH+](CC)CCOC[C@H]([NH3+])CO 308181320 572906279 /nfs/dbraw/zinc/90/62/79/572906279.db2.gz CWIKJMIGKYZDLG-SECBINFHSA-N 2 0 190.287 -0.336 10 0 ABAERP Cn1c(C[NH3+])nnc1[C@H]1CCC[NH2+]1 75844901 572906320 /nfs/dbraw/zinc/90/63/20/572906320.db2.gz KZLJHMTZFFMSRQ-ZCFIWIBFSA-N 2 0 181.243 -0.302 10 0 ABAERP CC[NH+](CC)CCOC[C@@H]([NH3+])CO 308181321 572906540 /nfs/dbraw/zinc/90/65/40/572906540.db2.gz CWIKJMIGKYZDLG-VIFPVBQESA-N 2 0 190.287 -0.336 10 0 ABAERP Cn1c(C(N)=[NH2+])nnc1[C@@H]1CCC[NH2+]1 75847859 572906627 /nfs/dbraw/zinc/90/66/27/572906627.db2.gz VRSNAQWBRIKVOY-YFKPBYRVSA-N 2 0 194.242 -0.476 10 0 ABAERP CC(C)([NH3+])CC[NH2+]CCCC(N)=O 308181045 572906773 /nfs/dbraw/zinc/90/67/73/572906773.db2.gz CMGIYWYKRAVKGQ-UHFFFAOYSA-N 2 0 187.287 -0.031 10 0 ABAERP CC(C)([NH3+])C[NH2+]C[C@]1(O)CCOC1 308180790 572907448 /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 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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 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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 ABAERP CCNC(=O)C[NH2+]CC1CC[NH2+]CC1 86700530 572971012 /nfs/dbraw/zinc/97/10/12/572971012.db2.gz NOZKQJMHDGENMP-UHFFFAOYSA-N 2 0 199.298 -0.288 10 0 ABAERP CNC(=O)[C@@H](C)[NH2+]CC1CC[NH2+]CC1 86700855 572971265 /nfs/dbraw/zinc/97/12/65/572971265.db2.gz GWIJASLHGJHTHE-MRVPVSSYSA-N 2 0 199.298 -0.290 10 0 ABAERP OCCC[NH2+]CC1CC[NH2+]CC1 86700338 572971436 /nfs/dbraw/zinc/97/14/36/572971436.db2.gz MBZGELKSPJBIFI-UHFFFAOYSA-N 2 0 172.272 -0.042 10 0 ABAERP NC(=O)CC[NH2+]CC1CC[NH2+]CC1 86700525 572971517 /nfs/dbraw/zinc/97/15/17/572971517.db2.gz YSWPWHHKQLFSMS-UHFFFAOYSA-N 2 0 185.271 -0.549 10 0 ABAERP CNC(=O)[C@H](C)[NH2+]CC1CC[NH2+]CC1 86700853 572971603 /nfs/dbraw/zinc/97/16/03/572971603.db2.gz GWIJASLHGJHTHE-QMMMGPOBSA-N 2 0 199.298 -0.290 10 0 ABAERP CNC(=O)CC[NH2+]CC1CC[NH2+]CC1 86700984 572971616 /nfs/dbraw/zinc/97/16/16/572971616.db2.gz PWBYEZQYGMHZBY-UHFFFAOYSA-N 2 0 199.298 -0.288 10 0 ABAERP C[C@@H](CO)[NH2+]CC1CC[NH2+]CC1 86700489 572971843 /nfs/dbraw/zinc/97/18/43/572971843.db2.gz MQQNRWSQVBZNJS-QMMMGPOBSA-N 2 0 172.272 -0.044 10 0 ABAERP CC(C)([NH2+]CC1CC[NH2+]CC1)C(N)=O 86700816 572971891 /nfs/dbraw/zinc/97/18/91/572971891.db2.gz VDMNFFBCUTUVJG-UHFFFAOYSA-N 2 0 199.298 -0.161 10 0 ABAERP CN(C)C(=O)C[NH2+]CC1CC[NH2+]CC1 86700448 572971904 /nfs/dbraw/zinc/97/19/04/572971904.db2.gz SPUZJLKSCTWFEP-UHFFFAOYSA-N 2 0 199.298 -0.336 10 0 ABAERP C[C@H](CN[C@H]1CC[NH2+]C1)[NH+](C)C 86729041 572974334 /nfs/dbraw/zinc/97/43/34/572974334.db2.gz QFMLUQSCCJJAJW-BDAKNGLRSA-N 2 0 171.288 -0.112 10 0 ABAERP C[C@@H](CN[C@H]1CC[NH2+]C1)[NH+](C)C 86729040 572974773 /nfs/dbraw/zinc/97/47/73/572974773.db2.gz QFMLUQSCCJJAJW-IUCAKERBSA-N 2 0 171.288 -0.112 10 0 ABAERP [NH3+]C1CCC([NH2+]C[C@H](O)CO)CC1 86730902 572974109 /nfs/dbraw/zinc/97/41/09/572974109.db2.gz YHJBEQPVGWSOCW-HACHORDNSA-N 2 0 188.271 -0.801 10 0 ABAERP [NH3+]C1CCC([NH2+]C[C@@H](O)CO)CC1 86730904 572974133 /nfs/dbraw/zinc/97/41/33/572974133.db2.gz YHJBEQPVGWSOCW-AMDVSUOASA-N 2 0 188.271 -0.801 10 0 ABAERP CCNC(=O)C[NH2+]C1CCC([NH3+])CC1 86726544 572974256 /nfs/dbraw/zinc/97/42/56/572974256.db2.gz KIDIJQZASCVQQD-UHFFFAOYSA-N 2 0 199.298 -0.018 10 0 ABAERP [NH3+]CCCCN[C@H]1CC[NH2+]C1 86728325 572974782 /nfs/dbraw/zinc/97/47/82/572974782.db2.gz GNJAGEYMLDHJHU-QMMMGPOBSA-N 2 0 157.261 -0.323 10 0 ABAERP Cn1ccnc1CCN[C@H]1CC[NH2+]C1 86729149 572974274 /nfs/dbraw/zinc/97/42/74/572974274.db2.gz HTDLJLCBKDSZFC-VIFPVBQESA-N 3 0 194.282 -0.086 10 0 ABAERP CN(C)C(=O)C[NH2+]C1CCC([NH3+])CC1 86726196 572974286 /nfs/dbraw/zinc/97/42/86/572974286.db2.gz MSFIDXQIBUKQNL-UHFFFAOYSA-N 2 0 199.298 -0.066 10 0 ABAERP c1nnc(CCN[C@H]2CC[NH2+]C2)[nH]1 86730416 572974453 /nfs/dbraw/zinc/97/44/53/572974453.db2.gz FFBWDKKBOLPGFZ-ZETCQYMHSA-N 2 0 181.243 -0.701 10 0 ABAERP [NH3+]C1CCC([NH2+]C(CO)CO)CC1 86730675 572974516 /nfs/dbraw/zinc/97/45/16/572974516.db2.gz NTJDJBLEAOFLMF-UHFFFAOYSA-N 2 0 188.271 -0.801 10 0 ABAERP Cn1ccnc1CCN[C@@H]1CC[NH2+]C1 86729146 572974537 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/nfs/dbraw/zinc/06/81/48/573068148.db2.gz UYILMMOGQSUUQE-MRVPVSSYSA-N 2 0 184.287 -0.052 10 0 ABAERP CCNC(=O)CN(C)[C@@H](C)CC[NH3+] 49726195 573068451 /nfs/dbraw/zinc/06/84/51/573068451.db2.gz AQBSFMTYJZLEIR-QMMMGPOBSA-N 2 0 187.287 -0.208 10 0 ABAERP CC[C@H]1CN(CC(N)=[NH2+])CC[N@@H+]1C 82483837 573068602 /nfs/dbraw/zinc/06/86/02/573068602.db2.gz IEMPGZVOQOBIDP-QMMMGPOBSA-N 2 0 184.287 -0.052 10 0 ABAERP CCNC(=O)CN(C)[C@H](C)CC[NH3+] 49726197 573068904 /nfs/dbraw/zinc/06/89/04/573068904.db2.gz AQBSFMTYJZLEIR-MRVPVSSYSA-N 2 0 187.287 -0.208 10 0 ABAERP [NH3+][C@H]1[C@@H]2C[N@H+](CCCO)C[C@H]12 259321832 573068993 /nfs/dbraw/zinc/06/89/93/573068993.db2.gz OEQOQOYENMBKBM-JIGDXULJSA-N 2 0 156.229 -0.742 10 0 ABAERP C[C@@H]1[NH2+]C[C@@H]2CC[NH2+][C@@H]21 104608961 573070539 /nfs/dbraw/zinc/07/05/39/573070539.db2.gz COKJBXKBCXZTKY-LYFYHCNISA-N 2 0 126.203 -0.044 10 0 ABAERP [NH3+]C[C@]1(CO)CCC[NH2+]C1 259321797 573070348 /nfs/dbraw/zinc/07/03/48/573070348.db2.gz ODULLEVSOCMVFK-SSDOTTSWSA-N 2 0 144.218 -0.693 10 0 ABAERP C[C@@H](C(N)=[NH2+])N1CC[N@H+](C)[C@H](C)C1 82483819 573070972 /nfs/dbraw/zinc/07/09/72/573070972.db2.gz AWNBQOXCBMCCQP-SFYZADRCSA-N 2 0 184.287 -0.053 10 0 ABAERP C[NH+]1CCC2(CC1)C[C@]2([NH3+])CO 215043592 573071255 /nfs/dbraw/zinc/07/12/55/573071255.db2.gz KVRLOPDBYTUPEV-VIFPVBQESA-N 2 0 170.256 -0.208 10 0 ABAERP [NH3+][C@@H]1CC[N@@H+](C2CC2)C[C@H]1CO 215048241 573071856 /nfs/dbraw/zinc/07/18/56/573071856.db2.gz RBBUCBCZBOINCP-IONNQARKSA-N 2 0 170.256 -0.210 10 0 ABAERP CC[C@@H]1CN(CC(N)=[NH2+])CC[N@@H+]1C 82483836 573072760 /nfs/dbraw/zinc/07/27/60/573072760.db2.gz IEMPGZVOQOBIDP-MRVPVSSYSA-N 2 0 184.287 -0.052 10 0 ABAERP C[NH+]1CCC2(CC1)C[C@@]2([NH3+])CO 215043642 573073270 /nfs/dbraw/zinc/07/32/70/573073270.db2.gz KVRLOPDBYTUPEV-SECBINFHSA-N 2 0 170.256 -0.208 10 0 ABAERP C[C@H](CO)C[NH2+][C@@H](C)CN 235457133 573073284 /nfs/dbraw/zinc/07/32/84/573073284.db2.gz GSWDTSQGDBFFDW-BQBZGAKWSA-N 2 0 146.234 -0.448 10 0 ABAERP C[C@H]1CN(CC(N)=[NH2+])CC[N@@H+]1C 82483808 573073431 /nfs/dbraw/zinc/07/34/31/573073431.db2.gz MXFUHICTFNIHBS-ZETCQYMHSA-N 2 0 170.260 -0.442 10 0 ABAERP C[N@@H+]1CCN(C2C[NH2+]C2)CC1(C)C 82483741 573073732 /nfs/dbraw/zinc/07/37/32/573073732.db2.gz YYGALXVHBWMNNQ-UHFFFAOYSA-N 2 0 183.299 -0.016 10 0 ABAERP C[N@@H+]1CCN(CC(N)=[NH2+])CC1(C)C 82483854 573074021 /nfs/dbraw/zinc/07/40/21/573074021.db2.gz HKJQDJOJPLYVRD-UHFFFAOYSA-N 2 0 184.287 -0.052 10 0 ABAERP C[C@@H](C(N)=[NH2+])N1CC[N@H+](C)[C@@H](C)C1 82483820 573074054 /nfs/dbraw/zinc/07/40/54/573074054.db2.gz AWNBQOXCBMCCQP-YUMQZZPRSA-N 2 0 184.287 -0.053 10 0 ABAERP CC[C@H]1[NH+]=C(C)C=C(N)C1(CN)C[NH3+] 238268564 573074267 /nfs/dbraw/zinc/07/42/67/573074267.db2.gz VCANWHLNRJQMSY-SECBINFHSA-N 2 0 196.298 -0.014 10 0 ABAERP C[C@H]1CN(CCC(N)=[NH2+])CC[N@@H+]1C 82483812 573074597 /nfs/dbraw/zinc/07/45/97/573074597.db2.gz UYILMMOGQSUUQE-QMMMGPOBSA-N 2 0 184.287 -0.052 10 0 ABAERP [NH3+][C@H]1CC[N@@H+](C2CC2)C[C@H]1CO 215048197 573075160 /nfs/dbraw/zinc/07/51/60/573075160.db2.gz RBBUCBCZBOINCP-CBAPKCEASA-N 2 0 170.256 -0.210 10 0 ABAERP CC[N@@H+]1CCN(CC(N)=[NH2+])C[C@@H]1C 82483825 573075367 /nfs/dbraw/zinc/07/53/67/573075367.db2.gz OIRHJRGOWSFOIY-QMMMGPOBSA-N 2 0 184.287 -0.052 10 0 ABAERP [NH3+]C[C@@H](CO)CC1CC[NH2+]CC1 215044466 573075448 /nfs/dbraw/zinc/07/54/48/573075448.db2.gz NFLFXXCFNHREDL-VIFPVBQESA-N 2 0 172.272 -0.057 10 0 ABAERP [NH3+]C[C@H](CO)CC1CC[NH2+]CC1 215044510 573075462 /nfs/dbraw/zinc/07/54/62/573075462.db2.gz NFLFXXCFNHREDL-SECBINFHSA-N 2 0 172.272 -0.057 10 0 ABAERP C[NH2+]C[C@@H]1O[C@@H]1C[NH2+]C 104619428 573077186 /nfs/dbraw/zinc/07/71/86/573077186.db2.gz HKLXKWGANQHRII-OLQVQODUSA-N 2 0 130.191 -0.807 10 0 ABAERP C[C@H](C[NH3+])C[NH2+][C@H]1CCCNC1=O 308250763 573078116 /nfs/dbraw/zinc/07/81/16/573078116.db2.gz FHKGRGHTBMTZDH-SFYZADRCSA-N 2 0 185.271 -0.551 10 0 ABAERP C[C@@H](C[NH3+])C[N@H+](C)C[C@@H]1CCC(=O)N1 308490861 573079913 /nfs/dbraw/zinc/07/99/13/573079913.db2.gz QQYPOGDHCYSTJG-IUCAKERBSA-N 2 0 199.298 -0.208 10 0 ABAERP C[C@H](C[NH3+])C[N@H+](C)C[C@@H]1CCC(=O)N1 308490859 573080229 /nfs/dbraw/zinc/08/02/29/573080229.db2.gz QQYPOGDHCYSTJG-BDAKNGLRSA-N 2 0 199.298 -0.208 10 0 ABAERP CC[C@@H](CNC(N)=[NH2+])[NH+](C)C 238271065 573080284 /nfs/dbraw/zinc/08/02/84/573080284.db2.gz HQUTTYOVYMQRDP-LURJTMIESA-N 2 0 158.249 -0.190 10 0 ABAERP C[C@@H](C[NH3+])C[NH2+][C@@H]1CCCNC1=O 308250762 573080750 /nfs/dbraw/zinc/08/07/50/573080750.db2.gz FHKGRGHTBMTZDH-JGVFFNPUSA-N 2 0 185.271 -0.551 10 0 ABAERP C[C@H](C[NH3+])CC(=O)N(C)C1C[NH2+]C1 308492300 573080997 /nfs/dbraw/zinc/08/09/97/573080997.db2.gz AICOKUOUIIQAIW-ZETCQYMHSA-N 2 0 185.271 -0.599 10 0 ABAERP C[C@@H](C[NH3+])C[NH2+][C@H]1CCCNC1=O 308250764 573081513 /nfs/dbraw/zinc/08/15/13/573081513.db2.gz FHKGRGHTBMTZDH-YUMQZZPRSA-N 2 0 185.271 -0.551 10 0 ABAERP O=C1CC[C@H]([NH2+]C2CC[NH2+]CC2)CN1 82515170 573081611 /nfs/dbraw/zinc/08/16/11/573081611.db2.gz YOVNQTFZZMVEML-VIFPVBQESA-N 2 0 197.282 -0.393 10 0 ABAERP C[C@@H](C[NH3+])C[N@H+](C)C[C@H]1CCC(=O)N1 308490860 573081682 /nfs/dbraw/zinc/08/16/82/573081682.db2.gz QQYPOGDHCYSTJG-DTWKUNHWSA-N 2 0 199.298 -0.208 10 0 ABAERP CO[C@H]1C[C@H](CO)[N@H+](CCC[NH3+])C1 308253302 573082382 /nfs/dbraw/zinc/08/23/82/573082382.db2.gz HBOJWCWAIONDAT-BDAKNGLRSA-N 2 0 188.271 -0.583 10 0 ABAERP O=C1CC[C@@H]([NH2+]C2CC[NH2+]CC2)CN1 82515169 573082501 /nfs/dbraw/zinc/08/25/01/573082501.db2.gz YOVNQTFZZMVEML-SECBINFHSA-N 2 0 197.282 -0.393 10 0 ABAERP C1=CC[NH+](CCN2CC[NH2+]CC2)C1 114457012 573082898 /nfs/dbraw/zinc/08/28/98/573082898.db2.gz HCVXRFROIIKKMF-UHFFFAOYSA-N 2 0 181.283 -0.237 10 0 ABAERP CO[C@H]1C[C@@H](CO)[N@H+](CCC[NH3+])C1 308253306 573086092 /nfs/dbraw/zinc/08/60/92/573086092.db2.gz HBOJWCWAIONDAT-IUCAKERBSA-N 2 0 188.271 -0.583 10 0 ABAERP C[NH2+]C[C@@H]1O[C@@]1(C)C[NH2+]C 104624806 573087006 /nfs/dbraw/zinc/08/70/06/573087006.db2.gz JEYDDPSGXCDJMY-BQBZGAKWSA-N 2 0 144.218 -0.417 10 0 ABAERP C[NH2+]CC[C@@H]([NH2+]C)[C@H](C)O 104625007 573088753 /nfs/dbraw/zinc/08/87/53/573088753.db2.gz BJEZYSYVFZYFRG-NKWVEPMBSA-N 2 0 146.234 -0.435 10 0 ABAERP [NH3+]CCS[C@H]1C[NH2+]C[C@@H]1O 82525328 573089411 /nfs/dbraw/zinc/08/94/11/573089411.db2.gz YMDBPDMGZGPIBH-WDSKDSINSA-N 2 0 162.258 -0.989 10 0 ABAERP C[NH2+]C[C@H]1O[C@@H]1C[NH2+]C 104624800 573089465 /nfs/dbraw/zinc/08/94/65/573089465.db2.gz HKLXKWGANQHRII-PHDIDXHHSA-N 2 0 130.191 -0.807 10 0 ABAERP CN(CCC[NH+](C)C)C1C[NH2+]C1 82541812 573090135 /nfs/dbraw/zinc/09/01/35/573090135.db2.gz TWZHSXDKDAQKNL-UHFFFAOYSA-N 2 0 171.288 -0.158 10 0 ABAERP C[C@@H](CNC(=O)[C@@H](C)[NH3+])C[NH+](C)C 308258468 573090149 /nfs/dbraw/zinc/09/01/49/573090149.db2.gz LDUGTYCXYXAUBL-JGVFFNPUSA-N 2 0 187.287 -0.353 10 0 ABAERP [NH3+][C@H](CO)CC[N@@H+]1CCC[C@H](O)C1 215064510 573090417 /nfs/dbraw/zinc/09/04/17/573090417.db2.gz VJMVYUCUKSYVKK-IUCAKERBSA-N 2 0 188.271 -0.847 10 0 ABAERP [NH3+][C@H](CO)CC[N@@H+]1CCC[C@@H](O)C1 215064554 573090509 /nfs/dbraw/zinc/09/05/09/573090509.db2.gz VJMVYUCUKSYVKK-DTWKUNHWSA-N 2 0 188.271 -0.847 10 0 ABAERP [NH3+]CCS[C@H]1C[NH2+]C[C@H]1O 82525329 573094193 /nfs/dbraw/zinc/09/41/93/573094193.db2.gz YMDBPDMGZGPIBH-RITPCOANSA-N 2 0 162.258 -0.989 10 0 ABAERP CNC(=O)C[C@@H](C[NH3+])N(C)C 85623705 573091568 /nfs/dbraw/zinc/09/15/68/573091568.db2.gz RLQFHWVEIQYMIB-LURJTMIESA-N 2 0 159.233 -0.989 10 0 ABAERP C[NH2+]CC[C@@H]([NH2+]C)[C@@H](C)O 104625010 573091634 /nfs/dbraw/zinc/09/16/34/573091634.db2.gz BJEZYSYVFZYFRG-RNFRBKRXSA-N 2 0 146.234 -0.435 10 0 ABAERP C[N@@H+]1CCOC[C@@H]1C[C@@H](C[NH3+])CO 215064621 573091994 /nfs/dbraw/zinc/09/19/94/573091994.db2.gz LJWPPRJEFJYRPW-IUCAKERBSA-N 2 0 188.271 -0.726 10 0 ABAERP CN(CC[NH+](C)C)C1C[NH2+]C1 82541725 573092045 /nfs/dbraw/zinc/09/20/45/573092045.db2.gz GZRKCBXBLFCNNJ-UHFFFAOYSA-N 2 0 157.261 -0.548 10 0 ABAERP C[N@@H+]1CCOC[C@H]1CC[C@H]([NH3+])CO 215064773 573092081 /nfs/dbraw/zinc/09/20/81/573092081.db2.gz CPWNQXJTWOENQB-DTWKUNHWSA-N 2 0 188.271 -0.583 10 0 ABAERP C[C@@H](CNC(=O)[C@H](C)[NH3+])C[NH+](C)C 308258472 573092190 /nfs/dbraw/zinc/09/21/90/573092190.db2.gz LDUGTYCXYXAUBL-YUMQZZPRSA-N 2 0 187.287 -0.353 10 0 ABAERP CN(CC[NH+](C)C)C(=O)C(C)(C)[NH3+] 82541533 573092374 /nfs/dbraw/zinc/09/23/74/573092374.db2.gz YOUAEKAPVPYVLQ-UHFFFAOYSA-N 2 0 187.287 -0.256 10 0 ABAERP [NH3+]CCS[C@@H]1C[NH2+]C[C@H]1O 82525327 573093214 /nfs/dbraw/zinc/09/32/14/573093214.db2.gz YMDBPDMGZGPIBH-PHDIDXHHSA-N 2 0 162.258 -0.989 10 0 ABAERP [NH3+][C@H](CO)CN1CC[C@@H]([NH+]2CCC2)C1 215065074 573093284 /nfs/dbraw/zinc/09/32/84/573093284.db2.gz ZBGFMZBVOFBWNQ-VHSXEESVSA-N 2 0 199.298 -0.914 10 0 ABAERP C[C@@H]([NH3+])CN(C)CC[NH+](C)C 82540896 573093781 /nfs/dbraw/zinc/09/37/81/573093781.db2.gz MSMSBFRZTADTPI-MRVPVSSYSA-N 2 0 159.277 -0.173 10 0 ABAERP [NH3+][C@H](CO)CN1CC[C@H]([NH+]2CCC2)C1 215065123 573093847 /nfs/dbraw/zinc/09/38/47/573093847.db2.gz ZBGFMZBVOFBWNQ-UWVGGRQHSA-N 2 0 199.298 -0.914 10 0 ABAERP [NH3+][C@H](CO)CN1CCCC[C@@H]1CO 215064332 573094612 /nfs/dbraw/zinc/09/46/12/573094612.db2.gz BWGRXNWCLVLTFG-DTWKUNHWSA-N 2 0 188.271 -0.847 10 0 ABAERP CC[NH2+]CC(O)C[NH2+]CC 104628055 573094623 /nfs/dbraw/zinc/09/46/23/573094623.db2.gz CYCDZTCWLSYBDC-UHFFFAOYSA-N 2 0 146.234 -0.434 10 0 ABAERP CC(C)[C@@H]([NH3+])CNC(=O)C1C[NH2+]C1 308501575 573095534 /nfs/dbraw/zinc/09/55/34/573095534.db2.gz GVRCWWAUGBRFBY-QMMMGPOBSA-N 2 0 185.271 -0.695 10 0 ABAERP CC[NH2+]CCOCC[NH2+]C 104628049 573096210 /nfs/dbraw/zinc/09/62/10/573096210.db2.gz XOTJFJLSGDMNBU-UHFFFAOYSA-N 2 0 146.234 -0.168 10 0 ABAERP CC(C)[C@H]([NH3+])CNC(=O)C1C[NH2+]C1 308501573 573096266 /nfs/dbraw/zinc/09/62/66/573096266.db2.gz GVRCWWAUGBRFBY-MRVPVSSYSA-N 2 0 185.271 -0.695 10 0 ABAERP [NH3+]CCC[C@H]([NH3+])O 104635913 573097857 /nfs/dbraw/zinc/09/78/57/573097857.db2.gz KUHJJSKJQLIHBS-SCSAIBSYSA-N 2 0 104.153 -0.998 10 0 ABAERP CO[C@@H](C[NH3+])CC[NH3+] 104633609 573097879 /nfs/dbraw/zinc/09/78/79/573097879.db2.gz DIQHHCBMRNTXCB-RXMQYKEDSA-N 2 0 118.180 -0.691 10 0 ABAERP 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C[C@@H]1C[NH2+]C[C@H]1CN[C@@H]1CC[NH2+]C1 903447208 582624906 /nfs/dbraw/zinc/62/49/06/582624906.db2.gz JGWHZEZAGZXNBR-KXUCPTDWSA-N 2 0 183.299 -0.207 10 0 ABAERP C[C@@H]1C[NH2+]C[C@H]1CN(C)CC[NH3+] 903458815 582624909 /nfs/dbraw/zinc/62/49/09/582624909.db2.gz KKINUELCZOAISD-BDAKNGLRSA-N 2 0 171.288 -0.268 10 0 ABAERP CNC(=O)C[NH+]1CCC(C[NH3+])CC1 19843245 486712784 /nfs/dbraw/zinc/71/27/84/486712784.db2.gz DBMCVPLBCVYLFH-UHFFFAOYSA-N 2 0 185.271 -0.597 10 0 ABAERP CC[C@@H](C)[C@@H]([NH3+])C(=O)N1CC[NH2+]CC1 35728233 486716387 /nfs/dbraw/zinc/71/63/87/486716387.db2.gz NWPPAPMOQUWGHN-RKDXNWHRSA-N 2 0 199.298 -0.208 10 0 ABAERP CC[C@H](C)[C@@H]([NH3+])C(=O)N1CC[NH2+]CC1 35728234 486716468 /nfs/dbraw/zinc/71/64/68/486716468.db2.gz NWPPAPMOQUWGHN-DTWKUNHWSA-N 2 0 199.298 -0.208 10 0 ABAERP C[NH2+][C@H](C)C(=O)NCC[NH+](C)C 54071476 486753398 /nfs/dbraw/zinc/75/33/98/486753398.db2.gz BBCRRFJNBWIYAR-SSDOTTSWSA-N 2 0 173.260 -0.728 10 0 ABAERP C[NH2+][C@H](C)C(=O)NCC[NH+]1CCCC1 54072177 486753446 /nfs/dbraw/zinc/75/34/46/486753446.db2.gz QKOZTRDOWPTNCC-SECBINFHSA-N 2 0 199.298 -0.194 10 0 ABAERP 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 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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 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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 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