smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[nH+]ccn1C[C@](C)([NH3+])C(N)=O 45432872 582486032 /nfs/dbraw/zinc/48/60/32/582486032.db2.gz DBKGBPCQEBUOMD-QMMMGPOBSA-N 2 1 182.227 -0.606 40 0 ABABMP Cc1[nH+]ccn1C[C@@](C)([NH3+])C(N)=O 45432875 582486056 /nfs/dbraw/zinc/48/60/56/582486056.db2.gz DBKGBPCQEBUOMD-MRVPVSSYSA-N 2 1 182.227 -0.606 40 0 ABABMP Nc1nc(N2CC[NH2+]CC2)cc[nH+]1 26898809 132186570 /nfs/dbraw/zinc/18/65/70/132186570.db2.gz DWNUPEANFAMUBK-UHFFFAOYSA-N 2 1 179.227 -0.532 40 0 in-vitro ABABMP C[N@H+]1CC[C@H](CNC(=O)C2C[NH2+]C2)C1 19746013 343060034 /nfs/dbraw/zinc/06/00/34/343060034.db2.gz KCFKEZIRESFODV-MRVPVSSYSA-N 2 1 197.282 -0.726 40 0 ABABMP C[N@H+]1CCCN(C(=O)C[NH3+])CC1 20217829 343069554 /nfs/dbraw/zinc/06/95/54/343069554.db2.gz FIWLXOVBBIJLJX-UHFFFAOYSA-N 2 1 171.244 -0.891 40 0 ABABMP CC(C)[C@H]([NH3+])C(=O)N[C@H]1CC[N@@H+](C)C1 42548900 343247033 /nfs/dbraw/zinc/24/70/33/343247033.db2.gz QJXIBASHGKHCKI-IUCAKERBSA-N 2 1 199.298 -0.210 40 0 ABABMP C[N@H+]1CCC[C@H](C[NH2+]CCO)C1 44536070 343267332 /nfs/dbraw/zinc/26/73/32/343267332.db2.gz BCEHGQYRGVQSDB-SECBINFHSA-N 2 1 172.272 -0.090 40 0 ABABMP CC[C@@H](C[NH3+])[NH2+]C 50269886 343280717 /nfs/dbraw/zinc/28/07/17/343280717.db2.gz WGGUQGISLBWZHZ-YFKPBYRVSA-N 2 1 102.181 -0.057 40 0 ABABMP Cc1[nH+]cn(C[C@](C)([NH3+])C(N)=O)c1C 51928237 343296580 /nfs/dbraw/zinc/29/65/80/343296580.db2.gz ZSNPXQMZVCBCHG-VIFPVBQESA-N 2 1 196.254 -0.297 40 0 ABABMP CN(CC[NH3+])[C@H]1CCC[N@@H+](C)C1 53205332 343313279 /nfs/dbraw/zinc/31/32/79/343313279.db2.gz WNABJRWKJMZSNA-VIFPVBQESA-N 2 1 171.288 -0.029 40 0 ABABMP CN(C(=O)C[NH3+])[C@H]1CCC[N@@H+](C)C1 53245655 343313495 /nfs/dbraw/zinc/31/34/95/343313495.db2.gz QCRANTOJYDJPSE-QMMMGPOBSA-N 2 1 185.271 -0.502 40 0 ABABMP CN(C[C@H]1CCC[N@@H+](C)C1)C(=O)C[NH3+] 79406825 343587497 /nfs/dbraw/zinc/58/74/97/343587497.db2.gz XREDZAXVIXZFQG-VIFPVBQESA-N 2 1 199.298 -0.255 40 0 ABABMP C[NH+](C)C[C@@H]1CC[N@@H+](CCO)C1 79418431 343587519 /nfs/dbraw/zinc/58/75/19/343587519.db2.gz AYTBCVLWTVQPEF-VIFPVBQESA-N 2 1 172.272 -0.138 40 0 ABABMP C[N@H+]1CC[C@@H](OCC[NH3+])C1 79390725 343587546 /nfs/dbraw/zinc/58/75/46/343587546.db2.gz DVDKYDHITCFEBU-SSDOTTSWSA-N 2 1 144.218 -0.334 40 0 ABABMP CN(C[C@H]1CCC[N@H+]1C)C(=O)C[NH3+] 79406812 343587552 /nfs/dbraw/zinc/58/75/52/343587552.db2.gz WOXHOIQBFYCJNO-MRVPVSSYSA-N 2 1 185.271 -0.502 40 0 ABABMP CN(C(=O)C[NH3+])[C@@H]1CC[N@@H+](C)C1 79406809 343587790 /nfs/dbraw/zinc/58/77/90/343587790.db2.gz HQHYLLFIIYZJJP-SSDOTTSWSA-N 2 1 171.244 -0.892 40 0 ABABMP C[C@H]1CN(C(=O)C[NH3+])CC[N@H+]1C 79418609 343588429 /nfs/dbraw/zinc/58/84/29/343588429.db2.gz NROBNTOXUFQECS-ZETCQYMHSA-N 2 1 171.244 -0.892 40 0 ABABMP C[C@H]([NH3+])C[N@@H+]1CCC[C@H]1CO 110763446 343753745 /nfs/dbraw/zinc/75/37/45/343753745.db2.gz AXWUGBRTVFMKJD-YUMQZZPRSA-N 2 1 158.245 -0.210 40 0 ABABMP C[C@H]([NH3+])C[N@H+]1CCC[C@H]1CO 110763446 343753746 /nfs/dbraw/zinc/75/37/46/343753746.db2.gz AXWUGBRTVFMKJD-YUMQZZPRSA-N 2 1 158.245 -0.210 40 0 ABABMP C1C[C@@H]2C[NH2+][C@@H]2C[NH2+]1 72231461 166102417 /nfs/dbraw/zinc/10/24/17/166102417.db2.gz CPGFQLIXICGYSN-PHDIDXHHSA-N 2 1 112.176 -0.432 40 0 ABABMP C1C[C@@H]2C[NH2+][C@H]2C[NH2+]1 72231462 166104445 /nfs/dbraw/zinc/10/44/45/166104445.db2.gz CPGFQLIXICGYSN-RITPCOANSA-N 2 1 112.176 -0.432 40 0 ABABMP C1C[C@H]2C[NH2+][C@H]2C[NH2+]1 72231460 166108302 /nfs/dbraw/zinc/10/83/02/166108302.db2.gz CPGFQLIXICGYSN-WDSKDSINSA-N 2 1 112.176 -0.432 40 0 ABABMP C1C[C@H]2C[NH2+][C@@H]2C[NH2+]1 72231459 166108759 /nfs/dbraw/zinc/10/87/59/166108759.db2.gz CPGFQLIXICGYSN-NTSWFWBYSA-N 2 1 112.176 -0.432 40 0 ABABMP CCCOC[C@H](O)C[NH2+]CC[NH3+] 22859624 167013683 /nfs/dbraw/zinc/01/36/83/167013683.db2.gz JDDMCPCEGSFIBV-MRVPVSSYSA-N 2 1 176.260 -0.678 40 0 ABABMP CCCOC[C@@H](O)C[NH2+]CC[NH3+] 19368968 167014662 /nfs/dbraw/zinc/01/46/62/167014662.db2.gz JDDMCPCEGSFIBV-QMMMGPOBSA-N 2 1 176.260 -0.678 40 0 ABABMP CCN(C(=O)C[NH3+])[C@@H]1CCC[N@@H+](C)C1 79406878 167123762 /nfs/dbraw/zinc/12/37/62/167123762.db2.gz QLILNVYYICHYCV-SECBINFHSA-N 2 1 199.298 -0.112 40 0 ABABMP CCN(C(=O)C[NH3+])[C@H]1CC[N@@H+](C)C1 79406854 167123918 /nfs/dbraw/zinc/12/39/18/167123918.db2.gz UTKCPKLCCMCIQG-QMMMGPOBSA-N 2 1 185.271 -0.502 40 0 ABABMP CCN(C(=O)C[NH3+])[C@@H]1CC[N@@H+](C)C1 79406851 167123968 /nfs/dbraw/zinc/12/39/68/167123968.db2.gz UTKCPKLCCMCIQG-MRVPVSSYSA-N 2 1 185.271 -0.502 40 0 ABABMP CCN(C(=O)C[NH3+])[C@H]1CCC[N@@H+](C)C1 79406883 167125817 /nfs/dbraw/zinc/12/58/17/167125817.db2.gz QLILNVYYICHYCV-VIFPVBQESA-N 2 1 199.298 -0.112 40 0 ABABMP CCN(CC[NH3+])[C@H]1CC[N@@H+](C)C1 79406166 167182785 /nfs/dbraw/zinc/18/27/85/167182785.db2.gz QMBZIMOJDMMJJE-VIFPVBQESA-N 2 1 171.288 -0.029 40 0 ABABMP CCN(CC[NH3+])[C@@H]1CC[N@@H+](C)C1 79406164 167183249 /nfs/dbraw/zinc/18/32/49/167183249.db2.gz QMBZIMOJDMMJJE-SECBINFHSA-N 2 1 171.288 -0.029 40 0 ABABMP CCN(C[C@@H]1CCC[N@H+]1C)C(=O)C[NH3+] 79406859 167191249 /nfs/dbraw/zinc/19/12/49/167191249.db2.gz RFDYDYCOFAIHLM-VIFPVBQESA-N 2 1 199.298 -0.112 40 0 ABABMP CCN(C[C@@H]1CC[N@@H+](C)C1)C(=O)C[NH3+] 79406871 167193760 /nfs/dbraw/zinc/19/37/60/167193760.db2.gz CZSQNUSLHOWIQI-SECBINFHSA-N 2 1 199.298 -0.255 40 0 ABABMP CCN(C[C@H]1CCC[N@H+]1C)C(=O)C[NH3+] 79406867 167193848 /nfs/dbraw/zinc/19/38/48/167193848.db2.gz RFDYDYCOFAIHLM-SECBINFHSA-N 2 1 199.298 -0.112 40 0 ABABMP CCN(C[C@H]1CC[N@@H+](C)C1)C(=O)C[NH3+] 79406873 167194631 /nfs/dbraw/zinc/19/46/31/167194631.db2.gz CZSQNUSLHOWIQI-VIFPVBQESA-N 2 1 199.298 -0.255 40 0 ABABMP CC[N@H+]1CCC[C@](O)(C[NH3+])C1 62701884 167210714 /nfs/dbraw/zinc/21/07/14/167210714.db2.gz ZHYITVXKOVZYAV-QMMMGPOBSA-N 2 1 158.245 -0.208 40 0 ABABMP CC[N@@H+]1CCO[C@@H]2C[NH2+]C[C@@H]2C1 306144953 167216392 /nfs/dbraw/zinc/21/63/92/167216392.db2.gz ZTCHYUNIGWYBGB-RKDXNWHRSA-N 2 1 170.256 -0.074 40 0 ABABMP CC[N@H+]1CCO[C@@H]2C[NH2+]C[C@@H]2C1 306144953 167216395 /nfs/dbraw/zinc/21/63/95/167216395.db2.gz ZTCHYUNIGWYBGB-RKDXNWHRSA-N 2 1 170.256 -0.074 40 0 ABABMP CC[N@H+]1CC[C@@H](N2CC[NH2+]CC2)C1 83255602 167217291 /nfs/dbraw/zinc/21/72/91/167217291.db2.gz YQOPODQYCISEMR-SNVBAGLBSA-N 2 1 183.299 -0.014 40 0 ABABMP CC[N@H+]1CC[C@H](N2CC[NH2+]CC2)C1 83255601 167225254 /nfs/dbraw/zinc/22/52/54/167225254.db2.gz YQOPODQYCISEMR-JTQLQIEISA-N 2 1 183.299 -0.014 40 0 ABABMP CC[NH2+][C@@H](C)C[NH3+] 50270226 167280541 /nfs/dbraw/zinc/28/05/41/167280541.db2.gz BNKSAALXGVBEIG-YFKPBYRVSA-N 2 1 102.181 -0.057 40 0 ABABMP CC[NH2+][C@H](C)C[NH3+] 50270227 167295751 /nfs/dbraw/zinc/29/57/51/167295751.db2.gz BNKSAALXGVBEIG-RXMQYKEDSA-N 2 1 102.181 -0.057 40 0 ABABMP CC[N@H+]1CCC[C@@](O)(C[NH3+])C1 62701886 167208626 /nfs/dbraw/zinc/20/86/26/167208626.db2.gz ZHYITVXKOVZYAV-MRVPVSSYSA-N 2 1 158.245 -0.208 40 0 ABABMP CCOC(=O)[C@H]([NH3+])CCC[NH3+] 39058189 167360160 /nfs/dbraw/zinc/36/01/60/167360160.db2.gz OTXKQKKLEDBPAD-ZCFIWIBFSA-N 2 1 160.217 -0.384 40 0 ABABMP COCCC[NH2+]CC[NH3+] 19732663 168156318 /nfs/dbraw/zinc/15/63/18/168156318.db2.gz IPBAUBXGLATYHC-UHFFFAOYSA-N 2 1 132.207 -0.429 40 0 ABABMP COCC[C@@H]([NH3+])C[NH3+] 52810776 168173756 /nfs/dbraw/zinc/17/37/56/168173756.db2.gz VGHVEWVHFGVRDM-RXMQYKEDSA-N 2 1 118.180 -0.691 40 0 ABABMP COCC[C@H]([NH3+])C[NH3+] 52810775 168174593 /nfs/dbraw/zinc/17/45/93/168174593.db2.gz VGHVEWVHFGVRDM-YFKPBYRVSA-N 2 1 118.180 -0.691 40 0 ABABMP COC[C@@H](O)C[N@@H+]1CCC[NH2+]CC1 64875957 168183951 /nfs/dbraw/zinc/18/39/51/168183951.db2.gz BGMTZOKJCHXKSP-VIFPVBQESA-N 2 1 188.271 -0.711 40 0 ABABMP COC[C@@H](O)C[N@H+]1CCC[NH2+]CC1 64875957 168183954 /nfs/dbraw/zinc/18/39/54/168183954.db2.gz BGMTZOKJCHXKSP-VIFPVBQESA-N 2 1 188.271 -0.711 40 0 ABABMP COC[C@@H]1CC[N@H+](CC[NH3+])C1 79391976 168185314 /nfs/dbraw/zinc/18/53/14/168185314.db2.gz KJPLBTMRMSGQLR-MRVPVSSYSA-N 2 1 158.245 -0.087 40 0 ABABMP COC[C@@H]1CC[N@@H+](CC[NH3+])C1 79391976 168185315 /nfs/dbraw/zinc/18/53/15/168185315.db2.gz KJPLBTMRMSGQLR-MRVPVSSYSA-N 2 1 158.245 -0.087 40 0 ABABMP COC[C@H](O)C[N@@H+]1CCC[NH2+]CC1 64875955 168191463 /nfs/dbraw/zinc/19/14/63/168191463.db2.gz BGMTZOKJCHXKSP-SECBINFHSA-N 2 1 188.271 -0.711 40 0 ABABMP COC[C@H](O)C[N@H+]1CCC[NH2+]CC1 64875955 168191464 /nfs/dbraw/zinc/19/14/64/168191464.db2.gz BGMTZOKJCHXKSP-SECBINFHSA-N 2 1 188.271 -0.711 40 0 ABABMP COC[C@H]1CC[N@H+](CC[NH3+])C1 79391978 168191950 /nfs/dbraw/zinc/19/19/50/168191950.db2.gz KJPLBTMRMSGQLR-QMMMGPOBSA-N 2 1 158.245 -0.087 40 0 ABABMP COC[C@H]1CC[N@@H+](CC[NH3+])C1 79391978 168191952 /nfs/dbraw/zinc/19/19/52/168191952.db2.gz KJPLBTMRMSGQLR-QMMMGPOBSA-N 2 1 158.245 -0.087 40 0 ABABMP C[C@@H](C[NH+](C)C)NC(N)=[NH2+] 96577860 168341255 /nfs/dbraw/zinc/34/12/55/168341255.db2.gz RUQLOIJAPDKFIQ-YFKPBYRVSA-N 2 1 144.222 -0.580 40 0 ABABMP C[C@@H]([NH3+])C(=O)N1CC[N@H+]2CCC[C@@H]2C1 37812612 168357089 /nfs/dbraw/zinc/35/70/89/168357089.db2.gz CUUWCHUCALHCQB-RKDXNWHRSA-N 2 1 197.282 -0.360 40 0 ABABMP C[C@@H]([NH3+])C(=O)N1CC[N@H+]2CCC[C@H]2C1 42476957 168357989 /nfs/dbraw/zinc/35/79/89/168357989.db2.gz CUUWCHUCALHCQB-BDAKNGLRSA-N 2 1 197.282 -0.360 40 0 ABABMP C[C@@H]([NH3+])C(=[NH2+])NO 1585051 168357999 /nfs/dbraw/zinc/35/79/99/168357999.db2.gz MNXGWKHGKABNQN-UWTATZPHSA-N 2 1 103.125 -0.710 40 0 in-vitro ABABMP C[C@@H]([NH3+])C(=O)N[C@H]1CCC[N@@H+](C)C1 40673676 168358915 /nfs/dbraw/zinc/35/89/15/168358915.db2.gz VRXHEABADVDPMR-SFYZADRCSA-N 2 1 185.271 -0.456 40 0 ABABMP C[C@@H]([NH3+])C(=O)N(C)[C@H]1CCC[N@@H+](C)C1 53245654 168358955 /nfs/dbraw/zinc/35/89/55/168358955.db2.gz PVESULPZKUQRON-BDAKNGLRSA-N 2 1 199.298 -0.114 40 0 ABABMP C[C@@H]([NH3+])C(=O)N[C@H]1CC[N@@H+](C)C1 42476996 168359356 /nfs/dbraw/zinc/35/93/56/168359356.db2.gz SKPSAWOKQUBQHI-RQJHMYQMSA-N 2 1 171.244 -0.846 40 0 ABABMP C[C@@H]([NH3+])C(=O)NC[C@@H]1CCCC[N@H+]1C 44564426 168359368 /nfs/dbraw/zinc/35/93/68/168359368.db2.gz NLLZTKHSOBODPJ-BDAKNGLRSA-N 2 1 199.298 -0.066 40 0 ABABMP C[C@@H]([NH3+])CN1CCC[N@@H+](C)CC1 20260582 168361626 /nfs/dbraw/zinc/36/16/26/168361626.db2.gz KPEWDCZNIYYWTK-SECBINFHSA-N 2 1 171.288 -0.029 40 0 ABABMP C[C@@H]([NH3+])C[N@@H+]1CCC[C@@H]1CO 96523460 168363117 /nfs/dbraw/zinc/36/31/17/168363117.db2.gz AXWUGBRTVFMKJD-HTQZYQBOSA-N 2 1 158.245 -0.210 40 0 ABABMP C[C@@H]([NH3+])C[N@H+]1CCC[C@@H]1CO 96523460 168363119 /nfs/dbraw/zinc/36/31/19/168363119.db2.gz AXWUGBRTVFMKJD-HTQZYQBOSA-N 2 1 158.245 -0.210 40 0 ABABMP NC(=[NH2+])N1CC[N@H+]2CCC[C@@H]2C1 72207574 169137470 /nfs/dbraw/zinc/13/74/70/169137470.db2.gz YNPBEHBRPVXQPV-SSDOTTSWSA-N 2 1 168.244 -0.340 40 0 ABABMP NC(=[NH2+])NCCC(=O)c1c[nH]c(N)[nH+]1 1592463 169137578 /nfs/dbraw/zinc/13/75/78/169137578.db2.gz UHHYMRNRYWYPPS-UHFFFAOYSA-N 2 1 196.214 -0.952 40 0 ABABMP NC(=[NH2+])N1CCC[C@H]1C[NH3+] 39078937 169137760 /nfs/dbraw/zinc/13/77/60/169137760.db2.gz USCHDYCZKVUUGZ-YFKPBYRVSA-N 2 1 142.206 -0.697 40 0 ABABMP NC(=[NH2+])N1CC[N@H+]2CCC[C@H]2C1 72207575 169138335 /nfs/dbraw/zinc/13/83/35/169138335.db2.gz YNPBEHBRPVXQPV-ZETCQYMHSA-N 2 1 168.244 -0.340 40 0 ABABMP NC(=[NH2+])N1CCC[C@@H]1C[NH3+] 39078935 169138558 /nfs/dbraw/zinc/13/85/58/169138558.db2.gz USCHDYCZKVUUGZ-RXMQYKEDSA-N 2 1 142.206 -0.697 40 0 ABABMP NC(=[NH2+])SCCNCCC[NH3+] 35183261 169139128 /nfs/dbraw/zinc/13/91/28/169139128.db2.gz KWRAMMMWUTVMAU-UHFFFAOYSA-N 2 1 176.289 -0.449 40 0 ABABMP NC1CC([NH3+])CC([NH3+])C1 15133940 169171894 /nfs/dbraw/zinc/17/18/94/169171894.db2.gz UYAUGHKQCCCFDK-UHFFFAOYSA-N 2 1 129.207 -0.848 40 0 ABABMP [NH3+]CCCC[NH+]1CCNCC1 22015549 169180928 /nfs/dbraw/zinc/18/09/28/169180928.db2.gz YONXRSPFKCGRNL-UHFFFAOYSA-N 2 1 157.261 -0.370 40 0 ABABMP [NH3+]CCCC[NH2+]CC[NH3+] 19369339 169182648 /nfs/dbraw/zinc/18/26/48/169182648.db2.gz VRPPEXGZBZBARW-UHFFFAOYSA-N 3 1 131.223 -0.726 40 0 in-vitro ABABMP [NH3+]CCC[C@@H]1C[NH2+]CCN1 19366989 169184584 /nfs/dbraw/zinc/18/45/84/169184584.db2.gz UBLBDSPNGUOCRI-SSDOTTSWSA-N 2 1 143.234 -0.713 40 0 ABABMP [NH3+]CCC[C@H]1C[NH2+]CCN1 19366988 169185251 /nfs/dbraw/zinc/18/52/51/169185251.db2.gz UBLBDSPNGUOCRI-ZETCQYMHSA-N 2 1 143.234 -0.713 40 0 ABABMP [NH3+]CC[N@@H+]1CCC[C@@H]1CO 42432741 169187453 /nfs/dbraw/zinc/18/74/53/169187453.db2.gz JCCWMSYGCHUCQE-SSDOTTSWSA-N 2 1 144.218 -0.598 40 0 ABABMP [NH3+]CC[N@H+]1CCC[C@@H]1CO 42432741 169187455 /nfs/dbraw/zinc/18/74/55/169187455.db2.gz JCCWMSYGCHUCQE-SSDOTTSWSA-N 2 1 144.218 -0.598 40 0 ABABMP [NH3+]CC[N@@H+]1CCC[C@H]1CO 42432742 169187562 /nfs/dbraw/zinc/18/75/62/169187562.db2.gz JCCWMSYGCHUCQE-ZETCQYMHSA-N 2 1 144.218 -0.598 40 0 ABABMP [NH3+]CC[N@H+]1CCC[C@H]1CO 42432742 169187564 /nfs/dbraw/zinc/18/75/64/169187564.db2.gz JCCWMSYGCHUCQE-ZETCQYMHSA-N 2 1 144.218 -0.598 40 0 ABABMP [NH3+]CCN1CC[N@H+]2CCC[C@@H]2C1 39321258 169188205 /nfs/dbraw/zinc/18/82/05/169188205.db2.gz MIIZOFABPKKBIM-SECBINFHSA-N 2 1 169.272 -0.275 40 0 ABABMP [NH3+]CCN1CC[N@H+]2CCC[C@H]2C1 39321260 169188321 /nfs/dbraw/zinc/18/83/21/169188321.db2.gz MIIZOFABPKKBIM-VIFPVBQESA-N 2 1 169.272 -0.275 40 0 ABABMP [NH3+]CC[NH2+][C@H]1CCCC[C@H]1O 19365509 169189999 /nfs/dbraw/zinc/18/99/99/169189999.db2.gz DHCSALWTFAHXRX-JGVFFNPUSA-N 2 1 158.245 -0.162 40 0 ABABMP [NH3+]CC[NH2+][C@@H]1CCCC[C@@H]1O 19365513 169190298 /nfs/dbraw/zinc/19/02/98/169190298.db2.gz DHCSALWTFAHXRX-SFYZADRCSA-N 2 1 158.245 -0.162 40 0 ABABMP [NH3+]CC[NH2+][C@H]1CCCC[C@@H]1O 19365511 169190643 /nfs/dbraw/zinc/19/06/43/169190643.db2.gz DHCSALWTFAHXRX-YUMQZZPRSA-N 2 1 158.245 -0.162 40 0 ABABMP [NH3+]CC[NH2+][C@@H]1CCCC[C@H]1O 19365510 169190979 /nfs/dbraw/zinc/19/09/79/169190979.db2.gz DHCSALWTFAHXRX-HTQZYQBOSA-N 2 1 158.245 -0.162 40 0 ABABMP [NH3+]CC[NH2+]CC1CC[NH2+]CC1 19365275 169191058 /nfs/dbraw/zinc/19/10/58/169191058.db2.gz VOOQJHYXJMACQI-UHFFFAOYSA-N 3 1 157.261 -0.466 40 0 in-vitro ABABMP [NH3+]CC[C@@H]1COCC[NH2+]1 13885584 169193976 /nfs/dbraw/zinc/19/39/76/169193976.db2.gz JBYQUIIFLIBKFJ-ZCFIWIBFSA-N 2 1 130.191 -0.676 40 0 in-vitro ABABMP [NH3+]CC[C@H]1COCC[NH2+]1 3786632 169195160 /nfs/dbraw/zinc/19/51/60/169195160.db2.gz JBYQUIIFLIBKFJ-LURJTMIESA-N 2 1 130.191 -0.676 40 0 in-vitro ABABMP [NH3+]C[C@@H](O)C[NH+]1CCSCC1 20257221 169203980 /nfs/dbraw/zinc/20/39/80/169203980.db2.gz QBQAXNVQURNUJB-SSDOTTSWSA-N 2 1 176.285 -0.645 40 0 ABABMP [NH3+]C[C@H](O)C[NH+]1CCSCC1 20257222 169213108 /nfs/dbraw/zinc/21/31/08/169213108.db2.gz QBQAXNVQURNUJB-ZETCQYMHSA-N 2 1 176.285 -0.645 40 0 ABABMP [NH3+][C@@H]1CC[C@H]1[NH3+] 19366857 169256008 /nfs/dbraw/zinc/25/60/08/169256008.db2.gz VHCQWQAYVBRQQC-QWWZWVQMSA-N 2 1 86.138 -0.565 40 0 ABABMP [NH3+][C@H]1CC[C@H]1[NH3+] 5848879 169276004 /nfs/dbraw/zinc/27/60/04/169276004.db2.gz VHCQWQAYVBRQQC-ZXZARUISSA-N 2 1 86.138 -0.565 40 0 ABABMP [NH3+][C@H]1C[NH2+]CC12CC2 36458494 169276862 /nfs/dbraw/zinc/27/68/62/169276862.db2.gz VBTBUCYRQSUCCE-YFKPBYRVSA-N 2 1 112.176 -0.303 40 0 in-vitro ABABMP Nc1[nH+]ccn1CC[NH+]1CCOCC1 117915121 169310451 /nfs/dbraw/zinc/31/04/51/169310451.db2.gz WCXXOYNZSBETCV-UHFFFAOYSA-N 2 1 196.254 -0.203 40 0 ABABMP [NH3+]CC1=C[NH2+]CC=C1 1703992 171001248 /nfs/dbraw/zinc/00/12/48/171001248.db2.gz RBWBUHCHCHSPHH-UHFFFAOYSA-N 2 1 110.160 -0.012 40 0 ABABMP C[N@H+]1CCO[C@H](CC[NH3+])C1 26472387 171045191 /nfs/dbraw/zinc/04/51/91/171045191.db2.gz MQSLTFIJDGBCSJ-SSDOTTSWSA-N 2 1 144.218 -0.334 40 0 ABABMP CC(C)N(C(=O)C[NH3+])[C@@H]1CC[N@@H+](C)C1 79406928 171080605 /nfs/dbraw/zinc/08/06/05/171080605.db2.gz KEIUFNACHLTDGI-SECBINFHSA-N 2 1 199.298 -0.114 40 0 ABABMP CC(C)N(C(=O)C[NH3+])[C@H]1CC[N@@H+](C)C1 79406933 171080820 /nfs/dbraw/zinc/08/08/20/171080820.db2.gz KEIUFNACHLTDGI-VIFPVBQESA-N 2 1 199.298 -0.114 40 0 ABABMP C[N@H+]1CCCC[C@H]1CNC(=O)C[NH3+] 44564429 171090245 /nfs/dbraw/zinc/09/02/45/171090245.db2.gz KCETWWZJNKIMQV-QMMMGPOBSA-N 2 1 185.271 -0.454 40 0 ABABMP C[N@H+]1CCCC[C@@H]1CNC(=O)C[NH3+] 44564428 171090775 /nfs/dbraw/zinc/09/07/75/171090775.db2.gz KCETWWZJNKIMQV-MRVPVSSYSA-N 2 1 185.271 -0.454 40 0 ABABMP CN(CC[NH3+])[C@@H]1CCC[N@@H+](C)C1 53205333 171098418 /nfs/dbraw/zinc/09/84/18/171098418.db2.gz WNABJRWKJMZSNA-SECBINFHSA-N 2 1 171.288 -0.029 40 0 ABABMP CN(C(=O)C[NH3+])[C@@H]1CCC[N@@H+](C)C1 53245656 171098800 /nfs/dbraw/zinc/09/88/00/171098800.db2.gz QCRANTOJYDJPSE-MRVPVSSYSA-N 2 1 185.271 -0.502 40 0 ABABMP CN(C)CC(=O)N1CCN(C)CC1 95532028 171136011 /nfs/dbraw/zinc/13/60/11/171136011.db2.gz CERRQWPCGVMFAX-UHFFFAOYSA-N 2 1 185.271 -0.678 40 0 ABABMP C[C@@H]([NH3+])C[N@@H+]1CCC[C@H]1CO 251053170 344845301 /nfs/dbraw/zinc/84/53/01/344845301.db2.gz AXWUGBRTVFMKJD-SFYZADRCSA-N 2 1 158.245 -0.210 40 0 ABABMP C[C@@H]([NH3+])C[N@H+]1CCC[C@H]1CO 251053170 344845302 /nfs/dbraw/zinc/84/53/02/344845302.db2.gz AXWUGBRTVFMKJD-SFYZADRCSA-N 2 1 158.245 -0.210 40 0 ABABMP C[N@H+]1CCC[C@@H](NC(=O)C[NH3+])C1 40673654 207352463 /nfs/dbraw/zinc/35/24/63/207352463.db2.gz FSBQYAGIMCIMET-SSDOTTSWSA-N 2 1 171.244 -0.845 40 0 ABABMP C[N@H+]1C[C@H]2[C@H](N)[NH+]=C(N)N[C@H]2C1(C)C 8642237 343019392 /nfs/dbraw/zinc/01/93/92/343019392.db2.gz KDNBZCWCBFGCLL-FSDSQADBSA-N 2 1 197.286 -0.892 40 0 ABABMP C[N@H+]1CC[C@@H](CNC(=O)C2C[NH2+]C2)C1 19746011 343060062 /nfs/dbraw/zinc/06/00/62/343060062.db2.gz KCFKEZIRESFODV-QMMMGPOBSA-N 2 1 197.282 -0.726 40 0 ABABMP C[C@H]([NH3+])CN1CCC[N@@H+](C)CC1 20260585 343070431 /nfs/dbraw/zinc/07/04/31/343070431.db2.gz KPEWDCZNIYYWTK-VIFPVBQESA-N 2 1 171.288 -0.029 40 0 ABABMP C[N@H+]1CC[C@@H]2[NH2+]C[C@@H]2C1 20596535 343074636 /nfs/dbraw/zinc/07/46/36/343074636.db2.gz AWWQFCRPACWRGB-RQJHMYQMSA-N 2 1 126.203 -0.090 40 0 ABABMP C[N@H+]1CCO[C@@H](CC[NH3+])C1 26472379 343088613 /nfs/dbraw/zinc/08/86/13/343088613.db2.gz MQSLTFIJDGBCSJ-ZETCQYMHSA-N 2 1 144.218 -0.334 40 0 ABABMP CC(C)[NH2+]C1(C(N)=O)CC[NH2+]CC1 31342839 343093275 /nfs/dbraw/zinc/09/32/75/343093275.db2.gz NXDRIGBDGHDLNG-UHFFFAOYSA-N 2 1 185.271 -0.408 40 0 ABABMP C[NH+](C)C[C@@H](O)C[NH2+]C1CC1 34978504 343127275 /nfs/dbraw/zinc/12/72/75/343127275.db2.gz WOQOIJWAMRMCNT-QMMMGPOBSA-N 2 1 158.245 -0.339 40 0 ABABMP C[NH+](C)C[C@H](O)C[NH2+]C1CC1 34978502 343127318 /nfs/dbraw/zinc/12/73/18/343127318.db2.gz WOQOIJWAMRMCNT-MRVPVSSYSA-N 2 1 158.245 -0.339 40 0 ABABMP C[N@H+]1CC[C@H](CNC(=O)C[NH3+])C1 37484886 343171515 /nfs/dbraw/zinc/17/15/15/343171515.db2.gz RMSNKTWFQSKRPV-SSDOTTSWSA-N 2 1 171.244 -0.987 40 0 ABABMP C[N@H+]1CC[C@@H](C[NH2+]CCO)C1 37485091 343171572 /nfs/dbraw/zinc/17/15/72/343171572.db2.gz BBSWNBPUZRGWLP-QMMMGPOBSA-N 2 1 158.245 -0.480 40 0 ABABMP C[C@H]([NH3+])C(=O)NC[C@@H]1CC[N@@H+](C)C1 37484898 343171639 /nfs/dbraw/zinc/17/16/39/343171639.db2.gz RPVUIRWXEFCHRS-YUMQZZPRSA-N 2 1 185.271 -0.599 40 0 ABABMP C[N@H+]1CC[C@@H](CNC(=O)C[NH3+])C1 37484887 343171651 /nfs/dbraw/zinc/17/16/51/343171651.db2.gz RMSNKTWFQSKRPV-ZETCQYMHSA-N 2 1 171.244 -0.987 40 0 ABABMP C[N@H+]1CC[C@H](C[NH2+]CCO)C1 37485090 343171749 /nfs/dbraw/zinc/17/17/49/343171749.db2.gz BBSWNBPUZRGWLP-MRVPVSSYSA-N 2 1 158.245 -0.480 40 0 ABABMP C[C@H]([NH3+])C(=O)NC[C@H]1CC[N@@H+](C)C1 37484900 343171763 /nfs/dbraw/zinc/17/17/63/343171763.db2.gz RPVUIRWXEFCHRS-JGVFFNPUSA-N 2 1 185.271 -0.599 40 0 ABABMP C[C@H]([NH3+])C(=O)N1CC[N@H+]2CCC[C@@H]2C1 37812611 343178623 /nfs/dbraw/zinc/17/86/23/343178623.db2.gz CUUWCHUCALHCQB-DTWKUNHWSA-N 2 1 197.282 -0.360 40 0 ABABMP C[N@H+]1CCC[C@H](NC(=O)C[NH3+])C1 40673653 343220548 /nfs/dbraw/zinc/22/05/48/343220548.db2.gz FSBQYAGIMCIMET-ZETCQYMHSA-N 2 1 171.244 -0.845 40 0 ABABMP C[C@H]([NH3+])C(=O)N[C@@H]1CCC[N@@H+](C)C1 40673673 343220634 /nfs/dbraw/zinc/22/06/34/343220634.db2.gz VRXHEABADVDPMR-JGVFFNPUSA-N 2 1 185.271 -0.456 40 0 ABABMP C[C@H]([NH3+])C(=O)N[C@H]1CCC[N@@H+](C)C1 40673675 343220696 /nfs/dbraw/zinc/22/06/96/343220696.db2.gz VRXHEABADVDPMR-YUMQZZPRSA-N 2 1 185.271 -0.456 40 0 ABABMP CC(C)[N@@H+](C)CC(=O)NCC[NH3+] 40605517 343220715 /nfs/dbraw/zinc/22/07/15/343220715.db2.gz MGABTJRKESDUCC-UHFFFAOYSA-N 2 1 173.260 -0.599 40 0 ABABMP CC(C)[C@H]([NH3+])C(=O)N[C@@H]1CC[N@@H+](C)C1 42548897 343246482 /nfs/dbraw/zinc/24/64/82/343246482.db2.gz QJXIBASHGKHCKI-BDAKNGLRSA-N 2 1 199.298 -0.210 40 0 ABABMP C[C@H]([NH3+])C(=O)N[C@@H]1CC[N@@H+](C)C1 42549046 343246825 /nfs/dbraw/zinc/24/68/25/343246825.db2.gz SKPSAWOKQUBQHI-NKWVEPMBSA-N 2 1 171.244 -0.846 40 0 ABABMP C[C@H]([NH3+])C(=O)N[C@H]1CC[N@@H+](C)C1 42549049 343246994 /nfs/dbraw/zinc/24/69/94/343246994.db2.gz SKPSAWOKQUBQHI-BQBZGAKWSA-N 2 1 171.244 -0.846 40 0 ABABMP C[N@H+]1CCC[C@@H](C[NH2+]CCO)C1 44536072 343267101 /nfs/dbraw/zinc/26/71/01/343267101.db2.gz BCEHGQYRGVQSDB-VIFPVBQESA-N 2 1 172.272 -0.090 40 0 ABABMP C[C@H]([NH3+])C(=O)NC[C@H]1CCC[N@@H+](C)C1 44538815 343267368 /nfs/dbraw/zinc/26/73/68/343267368.db2.gz ZGJNRIDYTCYXGX-DTWKUNHWSA-N 2 1 199.298 -0.208 40 0 ABABMP C[C@H]([NH3+])C(=O)NC[C@@H]1CCCC[N@H+]1C 44564414 343267405 /nfs/dbraw/zinc/26/74/05/343267405.db2.gz NLLZTKHSOBODPJ-IUCAKERBSA-N 2 1 199.298 -0.066 40 0 ABABMP C[C@H]([NH3+])C(=O)NC[C@@H]1CCC[N@@H+](C)C1 44538811 343267449 /nfs/dbraw/zinc/26/74/49/343267449.db2.gz ZGJNRIDYTCYXGX-IUCAKERBSA-N 2 1 199.298 -0.208 40 0 ABABMP C[N@H+]1CCC[C@@H](CNC(=O)C[NH3+])C1 44538769 343267496 /nfs/dbraw/zinc/26/74/96/343267496.db2.gz NNYZQFHPFKCQIU-QMMMGPOBSA-N 2 1 185.271 -0.597 40 0 ABABMP C[N@H+]1CCC[C@H](CNC(=O)C[NH3+])C1 44538767 343267607 /nfs/dbraw/zinc/26/76/07/343267607.db2.gz NNYZQFHPFKCQIU-MRVPVSSYSA-N 2 1 185.271 -0.597 40 0 ABABMP C[C@H]([NH3+])C(=O)NC[C@H]1CCCC[N@H+]1C 44564415 343267678 /nfs/dbraw/zinc/26/76/78/343267678.db2.gz NLLZTKHSOBODPJ-DTWKUNHWSA-N 2 1 199.298 -0.066 40 0 ABABMP C[NH+]1CCN(C(=O)C(C)(C)C[NH3+])CC1 44751220 343268955 /nfs/dbraw/zinc/26/89/55/343268955.db2.gz CNGKPKABAMBXNZ-UHFFFAOYSA-N 2 1 199.298 -0.255 40 0 ABABMP CC[C@H](C[NH3+])[NH2+]C 50269887 343280466 /nfs/dbraw/zinc/28/04/66/343280466.db2.gz WGGUQGISLBWZHZ-RXMQYKEDSA-N 2 1 102.181 -0.057 40 0 ABABMP Cc1[nH+]cn(C[C@@](C)([NH3+])C(N)=O)c1C 51928238 343296425 /nfs/dbraw/zinc/29/64/25/343296425.db2.gz ZSNPXQMZVCBCHG-SECBINFHSA-N 2 1 196.254 -0.297 40 0 ABABMP C[C@H]([NH3+])C(=O)N(C)[C@@H]1CCC[N@@H+](C)C1 53245641 343313552 /nfs/dbraw/zinc/31/35/52/343313552.db2.gz PVESULPZKUQRON-DTWKUNHWSA-N 2 1 199.298 -0.114 40 0 ABABMP C[C@H]([NH3+])C(=O)N(C)[C@H]1CCC[N@@H+](C)C1 53245642 343313562 /nfs/dbraw/zinc/31/35/62/343313562.db2.gz PVESULPZKUQRON-IUCAKERBSA-N 2 1 199.298 -0.114 40 0 ABABMP CN(CC[NH3+])[C@H]1CC[N@@H+](C)C1 61991768 343369226 /nfs/dbraw/zinc/36/92/26/343369226.db2.gz OIXQSAZRZSGQIN-QMMMGPOBSA-N 2 1 157.261 -0.419 40 0 ABABMP CN(CC[NH3+])[C@@H]1CC[N@@H+](C)C1 61991769 343369231 /nfs/dbraw/zinc/36/92/31/343369231.db2.gz OIXQSAZRZSGQIN-MRVPVSSYSA-N 2 1 157.261 -0.419 40 0 ABABMP C[N@H+]1CC[C@H](N2CC[NH2+]CC2)C1 61991728 343369399 /nfs/dbraw/zinc/36/93/99/343369399.db2.gz FXALHFGVFRCIBO-VIFPVBQESA-N 2 1 169.272 -0.404 40 0 ABABMP C[N@H+]1CC[C@@H](N2CC[NH2+]CC2)C1 61991729 343369575 /nfs/dbraw/zinc/36/95/75/343369575.db2.gz FXALHFGVFRCIBO-SECBINFHSA-N 2 1 169.272 -0.404 40 0 ABABMP C[N@H+]1CCC[C@@](O)(C[NH3+])C1 62701882 343377135 /nfs/dbraw/zinc/37/71/35/343377135.db2.gz OXXQNRPBUIABRF-SSDOTTSWSA-N 2 1 144.218 -0.598 40 0 ABABMP C[N@H+]1CCC[C@](O)(C[NH3+])C1 62701880 343377368 /nfs/dbraw/zinc/37/73/68/343377368.db2.gz OXXQNRPBUIABRF-ZETCQYMHSA-N 2 1 144.218 -0.598 40 0 ABABMP C[NH2+]CCC[NH2+]Cc1cnc(N)nc1 62718369 343378321 /nfs/dbraw/zinc/37/83/21/343378321.db2.gz KMFDZSLIPHJVDD-UHFFFAOYSA-N 2 1 195.270 -0.242 40 0 ABABMP CN(CC[NH3+])C[C@@H]1CC[N@@H+](C)C1 70821550 343533853 /nfs/dbraw/zinc/53/38/53/343533853.db2.gz JAUKMEBVNCKLRC-SECBINFHSA-N 2 1 171.288 -0.171 40 0 ABABMP CN(CC[NH3+])C[C@H]1CC[N@@H+](C)C1 70821549 343533864 /nfs/dbraw/zinc/53/38/64/343533864.db2.gz JAUKMEBVNCKLRC-VIFPVBQESA-N 2 1 171.288 -0.171 40 0 ABABMP C[C@H]([NH3+])C(=O)N(C)C[C@H]1CC[N@@H+](C)C1 70822466 343533945 /nfs/dbraw/zinc/53/39/45/343533945.db2.gz ZZEYBLUAZAUVSM-IUCAKERBSA-N 2 1 199.298 -0.256 40 0 ABABMP CN(C[C@@H]1CC[N@@H+](C)C1)C(=O)C[NH3+] 70822503 343533979 /nfs/dbraw/zinc/53/39/79/343533979.db2.gz RTIXTWULLAMZLD-MRVPVSSYSA-N 2 1 185.271 -0.645 40 0 ABABMP C[C@H]([NH3+])C(=O)N(C)C[C@@H]1CC[N@@H+](C)C1 70822459 343534031 /nfs/dbraw/zinc/53/40/31/343534031.db2.gz ZZEYBLUAZAUVSM-DTWKUNHWSA-N 2 1 199.298 -0.256 40 0 ABABMP CN(C[C@H]1CC[N@@H+](C)C1)C(=O)C[NH3+] 70822499 343534048 /nfs/dbraw/zinc/53/40/48/343534048.db2.gz RTIXTWULLAMZLD-QMMMGPOBSA-N 2 1 185.271 -0.645 40 0 ABABMP C[NH+]1CC[C@H](C[N@@H+](C)CCO)C1 71190231 343551319 /nfs/dbraw/zinc/55/13/19/343551319.db2.gz GRFAQDZEEIMPIG-VIFPVBQESA-N 2 1 172.272 -0.138 40 0 ABABMP C[NH+](CCO)C[C@H]1CC[N@H+](C)C1 71190231 343551322 /nfs/dbraw/zinc/55/13/22/343551322.db2.gz GRFAQDZEEIMPIG-VIFPVBQESA-N 2 1 172.272 -0.138 40 0 ABABMP C[NH+](CCO)C[C@H]1CC[N@@H+](C)C1 71190231 343551326 /nfs/dbraw/zinc/55/13/26/343551326.db2.gz GRFAQDZEEIMPIG-VIFPVBQESA-N 2 1 172.272 -0.138 40 0 ABABMP C[NH+]1CC[C@@H](C[N@@H+](C)CCO)C1 71190232 343551381 /nfs/dbraw/zinc/55/13/81/343551381.db2.gz GRFAQDZEEIMPIG-SECBINFHSA-N 2 1 172.272 -0.138 40 0 ABABMP C[NH+](CCO)C[C@@H]1CC[N@H+](C)C1 71190232 343551384 /nfs/dbraw/zinc/55/13/84/343551384.db2.gz GRFAQDZEEIMPIG-SECBINFHSA-N 2 1 172.272 -0.138 40 0 ABABMP C[NH+](CCO)C[C@@H]1CC[N@@H+](C)C1 71190232 343551385 /nfs/dbraw/zinc/55/13/85/343551385.db2.gz GRFAQDZEEIMPIG-SECBINFHSA-N 2 1 172.272 -0.138 40 0 ABABMP CN(C[C@@H]1CCC[N@@H+](C)C1)C(=O)C[NH3+] 79406827 343587489 /nfs/dbraw/zinc/58/74/89/343587489.db2.gz XREDZAXVIXZFQG-SECBINFHSA-N 2 1 199.298 -0.255 40 0 ABABMP CN(C[C@@H]1CCCC[N@H+]1C)C(=O)C[NH3+] 79406821 343587564 /nfs/dbraw/zinc/58/75/64/343587564.db2.gz GKJNUQYQTOCEDM-VIFPVBQESA-N 2 1 199.298 -0.112 40 0 ABABMP C[N@H+]1CC[C@H](N(C(=O)C[NH3+])C2CC2)C1 79407009 343587575 /nfs/dbraw/zinc/58/75/75/343587575.db2.gz NIZQDYZYZYAHCD-VIFPVBQESA-N 2 1 197.282 -0.360 40 0 ABABMP C[C@H]([NH3+])C(=O)N(C)C[C@H]1CCC[N@H+]1C 79407132 343587584 /nfs/dbraw/zinc/58/75/84/343587584.db2.gz VGXXHJUNNFSUOF-DTWKUNHWSA-N 2 1 199.298 -0.114 40 0 ABABMP C[NH+](C)C[C@H]1CC[N@@H+](CCO)C1 79418435 343587616 /nfs/dbraw/zinc/58/76/16/343587616.db2.gz AYTBCVLWTVQPEF-SECBINFHSA-N 2 1 172.272 -0.138 40 0 ABABMP C[N@H+]1CCC[C@@H]1CNC(=O)C[NH3+] 79406777 343587632 /nfs/dbraw/zinc/58/76/32/343587632.db2.gz BREXIQORZWCVOW-SSDOTTSWSA-N 2 1 171.244 -0.845 40 0 ABABMP C[C@H]([NH3+])C(=O)N(C)C[C@@H]1CCC[N@H+]1C 79407129 343587716 /nfs/dbraw/zinc/58/77/16/343587716.db2.gz VGXXHJUNNFSUOF-IUCAKERBSA-N 2 1 199.298 -0.114 40 0 ABABMP C[C@H]([NH3+])C(=O)NC[C@H]1CCC[N@H+]1C 79407099 343587747 /nfs/dbraw/zinc/58/77/47/343587747.db2.gz LYPQLGSXQREPCI-JGVFFNPUSA-N 2 1 185.271 -0.456 40 0 ABABMP C[N@H+]1CCC[C@H]1CNC(=O)C[NH3+] 79406780 343587806 /nfs/dbraw/zinc/58/78/06/343587806.db2.gz BREXIQORZWCVOW-ZETCQYMHSA-N 2 1 171.244 -0.845 40 0 ABABMP C[N@H+]1CC[C@H](COCC[NH3+])C1 79390732 343587834 /nfs/dbraw/zinc/58/78/34/343587834.db2.gz DMQVCVQTVZRCTJ-QMMMGPOBSA-N 2 1 158.245 -0.087 40 0 ABABMP CN(C[C@H]1CCCC[N@H+]1C)C(=O)C[NH3+] 79406818 343587868 /nfs/dbraw/zinc/58/78/68/343587868.db2.gz GKJNUQYQTOCEDM-SECBINFHSA-N 2 1 199.298 -0.112 40 0 ABABMP CN(C(=O)C[NH3+])[C@H]1CC[N@@H+](C)C1 79406802 343587926 /nfs/dbraw/zinc/58/79/26/343587926.db2.gz HQHYLLFIIYZJJP-ZETCQYMHSA-N 2 1 171.244 -0.892 40 0 ABABMP C[C@H]([NH3+])C(=O)NC[C@@H]1CCC[N@H+]1C 79407093 343587995 /nfs/dbraw/zinc/58/79/95/343587995.db2.gz LYPQLGSXQREPCI-YUMQZZPRSA-N 2 1 185.271 -0.456 40 0 ABABMP C[N@H+]1CC[C@@H](N(C(=O)C[NH3+])C2CC2)C1 79407013 343588006 /nfs/dbraw/zinc/58/80/06/343588006.db2.gz NIZQDYZYZYAHCD-SECBINFHSA-N 2 1 197.282 -0.360 40 0 ABABMP C[N@H+]1CC[C@@H](COCC[NH3+])C1 79390734 343588027 /nfs/dbraw/zinc/58/80/27/343588027.db2.gz DMQVCVQTVZRCTJ-MRVPVSSYSA-N 2 1 158.245 -0.087 40 0 ABABMP C[N@H+]1CC[C@H](OCC[NH3+])C1 79390724 343588033 /nfs/dbraw/zinc/58/80/33/343588033.db2.gz DVDKYDHITCFEBU-ZETCQYMHSA-N 2 1 144.218 -0.334 40 0 ABABMP CN(C[C@@H]1CCC[N@H+]1C)C(=O)C[NH3+] 79406814 343588041 /nfs/dbraw/zinc/58/80/41/343588041.db2.gz WOXHOIQBFYCJNO-QMMMGPOBSA-N 2 1 185.271 -0.502 40 0 ABABMP CC(C)[N@@H+](C)[C@@H]1CCN(C(=O)C[NH3+])C1 79419300 343588325 /nfs/dbraw/zinc/58/83/25/343588325.db2.gz NTBWGSGXPIKNTM-SECBINFHSA-N 2 1 199.298 -0.114 40 0 ABABMP C[C@H]1CN(C(=O)C[NH3+])CC[N@@H+]1C 79418609 343588428 /nfs/dbraw/zinc/58/84/28/343588428.db2.gz NROBNTOXUFQECS-ZETCQYMHSA-N 2 1 171.244 -0.892 40 0 ABABMP C[N@@H+](C1CC1)[C@@H]1CCN(C(=O)C[NH3+])C1 79419351 343588375 /nfs/dbraw/zinc/58/83/75/343588375.db2.gz XMSRNRJZDDJKBT-SECBINFHSA-N 2 1 197.282 -0.360 40 0 ABABMP C[N@@H+](C1CC1)[C@H]1CCN(C(=O)C[NH3+])C1 79419355 343588433 /nfs/dbraw/zinc/58/84/33/343588433.db2.gz XMSRNRJZDDJKBT-VIFPVBQESA-N 2 1 197.282 -0.360 40 0 ABABMP CC(C)[N@@H+](C)[C@H]1CCN(C(=O)C[NH3+])C1 79419302 343588676 /nfs/dbraw/zinc/58/86/76/343588676.db2.gz NTBWGSGXPIKNTM-VIFPVBQESA-N 2 1 199.298 -0.114 40 0 ABABMP C[C@H]1C[N@H+](C)CCN1C(=O)C[NH3+] 79418619 343588694 /nfs/dbraw/zinc/58/86/94/343588694.db2.gz UDFWHMDOZYLOEJ-ZETCQYMHSA-N 2 1 171.244 -0.892 40 0 ABABMP C[C@H]1C[N@@H+](C)CCN1C(=O)C[NH3+] 79418619 343588696 /nfs/dbraw/zinc/58/86/96/343588696.db2.gz UDFWHMDOZYLOEJ-ZETCQYMHSA-N 2 1 171.244 -0.892 40 0 ABABMP CN(CC[NH3+])C[C@H]1CCC[N@H+]1C 79426384 343588719 /nfs/dbraw/zinc/58/87/19/343588719.db2.gz DHUFFUXVRXDCBE-SECBINFHSA-N 2 1 171.288 -0.029 40 0 ABABMP CN(CC[NH3+])C[C@@H]1CCC[N@H+]1C 79426388 343588732 /nfs/dbraw/zinc/58/87/32/343588732.db2.gz DHUFFUXVRXDCBE-VIFPVBQESA-N 2 1 171.288 -0.029 40 0 ABABMP C[C@H]1CN(CC[NH3+])CC[N@H+]1C 79430456 343589214 /nfs/dbraw/zinc/58/92/14/343589214.db2.gz ORVDVFGDJMRENK-QMMMGPOBSA-N 2 1 157.261 -0.419 40 0 ABABMP C[C@H]1C[N@@H+](C)CCN1CC[NH3+] 79430460 343589301 /nfs/dbraw/zinc/58/93/01/343589301.db2.gz KMMQSADPMLCCHG-QMMMGPOBSA-N 2 1 157.261 -0.419 40 0 ABABMP C[N@@H+]1C[C@@H]2C[NH2+]CC[C@@H]21 84238090 343632927 /nfs/dbraw/zinc/63/29/27/343632927.db2.gz XKPWQAUVZANBIU-BQBZGAKWSA-N 2 1 126.203 -0.090 40 0 ABABMP C[N@H+]1C[C@@H]2C[NH2+]CC[C@@H]21 84238090 343632930 /nfs/dbraw/zinc/63/29/30/343632930.db2.gz XKPWQAUVZANBIU-BQBZGAKWSA-N 2 1 126.203 -0.090 40 0 ABABMP C[N@@H+]1C[C@H]2C[NH2+]CC[C@@H]21 84238088 343633265 /nfs/dbraw/zinc/63/32/65/343633265.db2.gz XKPWQAUVZANBIU-RQJHMYQMSA-N 2 1 126.203 -0.090 40 0 ABABMP C[N@H+]1C[C@H]2C[NH2+]CC[C@@H]21 84238088 343633267 /nfs/dbraw/zinc/63/32/67/343633267.db2.gz XKPWQAUVZANBIU-RQJHMYQMSA-N 2 1 126.203 -0.090 40 0 ABABMP C[C@H]([NH3+])C[N@@H+]1CCC[C@@H]1CO 96523459 343698297 /nfs/dbraw/zinc/69/82/97/343698297.db2.gz AXWUGBRTVFMKJD-JGVFFNPUSA-N 2 1 158.245 -0.210 40 0 ABABMP C[C@H]([NH3+])C[N@H+]1CCC[C@@H]1CO 96523459 343698300 /nfs/dbraw/zinc/69/83/00/343698300.db2.gz AXWUGBRTVFMKJD-JGVFFNPUSA-N 2 1 158.245 -0.210 40 0 ABABMP C[C@H](C[NH+](C)C)NC(N)=[NH2+] 96577861 343699844 /nfs/dbraw/zinc/69/98/44/343699844.db2.gz RUQLOIJAPDKFIQ-RXMQYKEDSA-N 2 1 144.222 -0.580 40 0 ABABMP C[N@H+]1CCC[C@@](N)(C[NH3+])C1 134298660 343939087 /nfs/dbraw/zinc/93/90/87/343939087.db2.gz GUBBWXQRFXZEAA-SSDOTTSWSA-N 2 1 143.234 -0.632 40 0 ABABMP C[N@H+]1CCC[C@](N)(C[NH3+])C1 134298636 343939355 /nfs/dbraw/zinc/93/93/55/343939355.db2.gz GUBBWXQRFXZEAA-ZETCQYMHSA-N 2 1 143.234 -0.632 40 0 ABABMP C[N@@H+]1C[C@@H]2C[NH2+]CC[C@H]21 142826207 344015254 /nfs/dbraw/zinc/01/52/54/344015254.db2.gz XKPWQAUVZANBIU-NKWVEPMBSA-N 2 1 126.203 -0.090 40 0 ABABMP C[N@H+]1C[C@@H]2C[NH2+]CC[C@H]21 142826207 344015257 /nfs/dbraw/zinc/01/52/57/344015257.db2.gz XKPWQAUVZANBIU-NKWVEPMBSA-N 2 1 126.203 -0.090 40 0 ABABMP C[N@@H+]1C[C@H]2C[NH2+]CC[C@H]21 142826417 344015294 /nfs/dbraw/zinc/01/52/94/344015294.db2.gz XKPWQAUVZANBIU-RNFRBKRXSA-N 2 1 126.203 -0.090 40 0 ABABMP C[N@H+]1C[C@H]2C[NH2+]CC[C@H]21 142826417 344015297 /nfs/dbraw/zinc/01/52/97/344015297.db2.gz XKPWQAUVZANBIU-RNFRBKRXSA-N 2 1 126.203 -0.090 40 0 ABABMP [NH3+]C12C[NH2+]C(C1)C2 148939522 344060764 /nfs/dbraw/zinc/06/07/64/344060764.db2.gz LVNZUYCZXKDGKG-UHFFFAOYSA-N 2 1 98.149 -0.551 40 0 ABABMP CN(C)C(=O)C[C@H]1CC[C@@H](C[NH3+])[N@@H+]1C 205671986 344373996 /nfs/dbraw/zinc/37/39/96/344373996.db2.gz SURYWOJTVLDTAL-BDAKNGLRSA-N 2 1 199.298 -0.114 40 0 ABABMP CN(C)C(=O)C[C@H]1CC[C@@H](C[NH3+])[N@H+]1C 205671986 344373998 /nfs/dbraw/zinc/37/39/98/344373998.db2.gz SURYWOJTVLDTAL-BDAKNGLRSA-N 2 1 199.298 -0.114 40 0 ABABMP C[N@H+]1CCC[C@@H]([C@@H](C[NH3+])C(N)=O)C1 215229940 344387093 /nfs/dbraw/zinc/38/70/93/344387093.db2.gz CLNFGWDMGPRNIZ-HTQZYQBOSA-N 2 1 185.271 -0.612 40 0 ABABMP C[N@H+]1CCC[C@H]([C@@H](C[NH3+])C(N)=O)C1 215229891 344387293 /nfs/dbraw/zinc/38/72/93/344387293.db2.gz CLNFGWDMGPRNIZ-JGVFFNPUSA-N 2 1 185.271 -0.612 40 0 ABABMP C[N@H+]1C[C@]2(C)C[NH2+]C[C@](C)(C1)[C@@H]2O 250845696 344842489 /nfs/dbraw/zinc/84/24/89/344842489.db2.gz HDNDFGNEEKOHMW-ILWJIGKKSA-N 2 1 184.283 -0.092 40 0 biogenic ABABMP C[N@@H+]1C[C@]2(C)C[NH2+]C[C@](C)(C1)[C@@H]2O 250845696 344842490 /nfs/dbraw/zinc/84/24/90/344842490.db2.gz HDNDFGNEEKOHMW-ILWJIGKKSA-N 2 1 184.283 -0.092 40 0 biogenic ABABMP CC(C)([NH3+])C[N@@H+]1CC[C@@H](O)C1 31829577 351423484 /nfs/dbraw/zinc/42/34/84/351423484.db2.gz NLVBPRKKANCZKT-SSDOTTSWSA-N 2 1 158.245 -0.210 40 0 ABABMP CC(C)([NH3+])C[N@H+]1CC[C@@H](O)C1 31829577 351423486 /nfs/dbraw/zinc/42/34/86/351423486.db2.gz NLVBPRKKANCZKT-SSDOTTSWSA-N 2 1 158.245 -0.210 40 0 ABABMP OCCC[N@@H+]1CCC[NH2+]CC1 34088488 351434796 /nfs/dbraw/zinc/43/47/96/351434796.db2.gz NCCYQWDCLLSCCT-UHFFFAOYSA-N 2 1 158.245 -0.336 40 0 ABABMP OCCC[N@H+]1CCC[NH2+]CC1 34088488 351434798 /nfs/dbraw/zinc/43/47/98/351434798.db2.gz NCCYQWDCLLSCCT-UHFFFAOYSA-N 2 1 158.245 -0.336 40 0 ABABMP [NH3+]CC(=O)N1CC[N@H+]2CCC[C@H]2C1 37812584 351473988 /nfs/dbraw/zinc/47/39/88/351473988.db2.gz GGKLHPRYONYOGB-QMMMGPOBSA-N 2 1 183.255 -0.748 40 0 ABABMP [NH3+]CC(=O)N1CC[N@H+]2CCC[C@@H]2C1 37812583 351474188 /nfs/dbraw/zinc/47/41/88/351474188.db2.gz GGKLHPRYONYOGB-MRVPVSSYSA-N 2 1 183.255 -0.748 40 0 ABABMP C[C@H]([NH3+])C(=O)N1CC[N@H+]2CCC[C@H]2C1 40457691 351508062 /nfs/dbraw/zinc/50/80/62/351508062.db2.gz CUUWCHUCALHCQB-IUCAKERBSA-N 2 1 197.282 -0.360 40 0 ABABMP OCC[N@@H+]1CC[NH2+]CCSCC1 68606271 351595129 /nfs/dbraw/zinc/59/51/29/351595129.db2.gz NUMZSNQRJWRFKZ-UHFFFAOYSA-N 2 1 190.312 -0.383 40 0 ABABMP OCC[N@H+]1CC[NH2+]CCSCC1 68606271 351595133 /nfs/dbraw/zinc/59/51/33/351595133.db2.gz NUMZSNQRJWRFKZ-UHFFFAOYSA-N 2 1 190.312 -0.383 40 0 ABABMP C[C@@H]1CN(CC[NH3+])CC[N@H+]1C 79430454 351629347 /nfs/dbraw/zinc/62/93/47/351629347.db2.gz ORVDVFGDJMRENK-MRVPVSSYSA-N 2 1 157.261 -0.419 40 0 ABABMP C[C@@H]1CN(C(=O)C[NH3+])CC[N@H+]1C 79418605 351629522 /nfs/dbraw/zinc/62/95/22/351629522.db2.gz NROBNTOXUFQECS-SSDOTTSWSA-N 2 1 171.244 -0.892 40 0 ABABMP C[C@@H]1C[N@@H+](C)CCN1C(=O)C[NH3+] 79418615 351629934 /nfs/dbraw/zinc/62/99/34/351629934.db2.gz UDFWHMDOZYLOEJ-SSDOTTSWSA-N 2 1 171.244 -0.892 40 0 ABABMP C[C@@H]1C[N@@H+](C)CCN1CC[NH3+] 79430458 351630295 /nfs/dbraw/zinc/63/02/95/351630295.db2.gz KMMQSADPMLCCHG-MRVPVSSYSA-N 2 1 157.261 -0.419 40 0 ABABMP C[N@H+]1CC[C@H]2[NH2+]C[C@H]2C1 90504884 351664865 /nfs/dbraw/zinc/66/48/65/351664865.db2.gz AWWQFCRPACWRGB-NKWVEPMBSA-N 2 1 126.203 -0.090 40 0 ABABMP C[N@@H+]1CC[C@@H](F)[C@@H](N)C1 238305872 351820457 /nfs/dbraw/zinc/82/04/57/351820457.db2.gz HLQIJIWWHUNNMY-RITPCOANSA-N 2 1 132.182 -0.013 40 0 ABABMP C[N@H+]1CC[C@@H](F)[C@@H](N)C1 238305872 351820460 /nfs/dbraw/zinc/82/04/60/351820460.db2.gz HLQIJIWWHUNNMY-RITPCOANSA-N 2 1 132.182 -0.013 40 0 ABABMP C[N@H+]1CCC[C@@H]([C@H](C[NH3+])C(N)=O)C1 250561031 351832693 /nfs/dbraw/zinc/83/26/93/351832693.db2.gz CLNFGWDMGPRNIZ-SFYZADRCSA-N 2 1 185.271 -0.612 40 0 ABABMP C[N@H+]1CCC[C@H]([C@H](C[NH3+])C(N)=O)C1 250561041 351832714 /nfs/dbraw/zinc/83/27/14/351832714.db2.gz CLNFGWDMGPRNIZ-YUMQZZPRSA-N 2 1 185.271 -0.612 40 0 ABABMP CNC(=O)[C@@H](C[NH3+])[C@H]1CCC[N@@H+](C)C1 252496751 351839736 /nfs/dbraw/zinc/83/97/36/351839736.db2.gz PQWUELYYJQRPHZ-IUCAKERBSA-N 2 1 199.298 -0.351 40 0 ABABMP CNC(=O)[C@H](C[NH3+])[C@@H]1CCC[N@@H+](C)C1 252496752 351840042 /nfs/dbraw/zinc/84/00/42/351840042.db2.gz PQWUELYYJQRPHZ-RKDXNWHRSA-N 2 1 199.298 -0.351 40 0 ABABMP CNC(=O)[C@H](C[NH3+])[C@H]1CCC[N@@H+](C)C1 252496750 351840137 /nfs/dbraw/zinc/84/01/37/351840137.db2.gz PQWUELYYJQRPHZ-DTWKUNHWSA-N 2 1 199.298 -0.351 40 0 ABABMP CNC(=O)[C@@H](C[NH3+])[C@@H]1CCC[N@@H+](C)C1 252496749 351840211 /nfs/dbraw/zinc/84/02/11/351840211.db2.gz PQWUELYYJQRPHZ-BDAKNGLRSA-N 2 1 199.298 -0.351 40 0 ABABMP Cn1ncc(C[NH3+])c1C[NH+](C)C 408716421 352158275 /nfs/dbraw/zinc/15/82/75/352158275.db2.gz MTZLOZJBCAXIDA-UHFFFAOYSA-N 2 1 168.244 -0.060 40 0 ABABMP C[N@H+]1CC[C@H]2[NH2+]C[C@@H]2C1 20596536 573808038 /nfs/dbraw/zinc/80/80/38/573808038.db2.gz AWWQFCRPACWRGB-RNFRBKRXSA-N 2 1 126.203 -0.090 40 0 ABABMP C[N@H+]1CC[C@@H](F)[C@H](N)C1 107259814 573453538 /nfs/dbraw/zinc/45/35/38/573453538.db2.gz HLQIJIWWHUNNMY-PHDIDXHHSA-N 2 1 132.182 -0.013 40 0 ABABMP [NH3+]C1CCC[NH2+]C1 1560411837 1170662975 /nfs/dbraw/zinc/66/29/75/1170662975.db2.gz OMAUAYPXZWYCGF-UHFFFAOYSA-N 2 1 99.157 -0.140 40 0 ABABMP CC(C)[C@@H]([NH3+])C(=O)N[C@H]1CC[N@@H+](C)C1 42549043 571868049 /nfs/dbraw/zinc/86/80/49/571868049.db2.gz QJXIBASHGKHCKI-DTWKUNHWSA-N 2 1 199.298 -0.210 40 0 ABABMP C[N@H+]1CC[C@H](F)[C@H](N)C1 107259810 573450142 /nfs/dbraw/zinc/45/01/42/573450142.db2.gz HLQIJIWWHUNNMY-NTSWFWBYSA-N 2 1 132.182 -0.013 40 0 ABABMP