smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)O[C@@H](C[NH3+])[C@H](C[NH3+])O1 281680 342932851 /nfs/dbraw/zinc/93/28/51/342932851.db2.gz KQGQLRAYJUXGOW-WDSKDSINSA-N 2 0 160.217 -0.576 40 0 ABABRP C[NH+](C)CCN(N)CC[NH+](C)C 19167114 343051521 /nfs/dbraw/zinc/05/15/21/343051521.db2.gz XJLVPOIMFSWMRO-UHFFFAOYSA-N 2 0 174.292 -0.715 40 0 ABABRP C[NH+](C)CCNNCC[NH+](C)C 19167669 343051532 /nfs/dbraw/zinc/05/15/32/343051532.db2.gz VWYZZYBUTUPKJG-UHFFFAOYSA-N 2 0 174.292 -0.796 40 0 ABABRP C[N@@H+]1CC[C@H](CNC(=O)C2C[NH2+]C2)C1 19746013 343060033 /nfs/dbraw/zinc/06/00/33/343060033.db2.gz KCFKEZIRESFODV-MRVPVSSYSA-N 2 0 197.282 -0.726 40 0 ABABRP CNC(=[NH2+])NCCC[C@@H](C)[NH3+] 27644233 343091487 /nfs/dbraw/zinc/09/14/87/343091487.db2.gz QMTPYELIIZFWDB-ZCFIWIBFSA-N 2 0 158.249 -0.142 40 0 in-vitro ABABRP C[NH2+]CC1C[NH2+]C1 34264458 343114948 /nfs/dbraw/zinc/11/49/48/343114948.db2.gz RUZHGFVEMQGCAW-UHFFFAOYSA-N 2 0 100.165 -0.575 40 0 ABABRP CC[NH2+]CC1C[NH2+]C1 34264459 343114975 /nfs/dbraw/zinc/11/49/75/343114975.db2.gz VGAMVQMWRXDPQL-UHFFFAOYSA-N 2 0 114.192 -0.185 40 0 ABABRP C[C@H]([NH3+])C(=O)N1CCC([NH+](C)C)CC1 36192219 343141700 /nfs/dbraw/zinc/14/17/00/343141700.db2.gz KYZDNLZVOUGUEZ-QMMMGPOBSA-N 2 0 199.298 -0.114 40 0 ABABRP C[NH+](C)C1CCN(C(=O)C[NH3+])CC1 36192182 343141722 /nfs/dbraw/zinc/14/17/22/343141722.db2.gz UXUFYNYIMJBETB-UHFFFAOYSA-N 2 0 185.271 -0.502 40 0 ABABRP C[NH+](C)CC1CCN(C(=O)C[NH3+])CC1 37826075 343178439 /nfs/dbraw/zinc/17/84/39/343178439.db2.gz QSISHHMRSAXCMH-UHFFFAOYSA-N 2 0 199.298 -0.255 40 0 ABABRP C[C@H]([NH3+])C(=O)N[C@H]1CCC[N@H+](C)C1 40673675 343220694 /nfs/dbraw/zinc/22/06/94/343220694.db2.gz VRXHEABADVDPMR-YUMQZZPRSA-N 2 0 185.271 -0.456 40 0 ABABRP C[NH+](C)CCN1CCC[C@@H]([NH3+])C1 41029904 343225782 /nfs/dbraw/zinc/22/57/82/343225782.db2.gz RRWRXJJLKAEXHN-SECBINFHSA-N 2 0 171.288 -0.029 40 0 ABABRP CC(C)[C@H]([NH3+])C(=O)N[C@H]1CC[N@H+](C)C1 42548900 343247031 /nfs/dbraw/zinc/24/70/31/343247031.db2.gz QJXIBASHGKHCKI-IUCAKERBSA-N 2 0 199.298 -0.210 40 0 ABABRP C[C@H]([NH3+])C(=O)NCC1CC[NH+](C)CC1 44526600 343267310 /nfs/dbraw/zinc/26/73/10/343267310.db2.gz MDZARNQGIBZWRI-QMMMGPOBSA-N 2 0 199.298 -0.208 40 0 ABABRP C[N@@H+]1CCC[C@H](C[NH2+]CCO)C1 44536070 343267331 /nfs/dbraw/zinc/26/73/31/343267331.db2.gz BCEHGQYRGVQSDB-SECBINFHSA-N 2 0 172.272 -0.090 40 0 ABABRP CN(CC[NH3+])[C@H]1CCC[N@H+](C)C1 53205332 343313278 /nfs/dbraw/zinc/31/32/78/343313278.db2.gz WNABJRWKJMZSNA-VIFPVBQESA-N 2 0 171.288 -0.029 40 0 ABABRP CN(C(=O)C[NH3+])[C@H]1CCC[N@H+](C)C1 53245655 343313493 /nfs/dbraw/zinc/31/34/93/343313493.db2.gz QCRANTOJYDJPSE-QMMMGPOBSA-N 2 0 185.271 -0.502 40 0 ABABRP CN(C[C@H]1CCC[N@H+](C)C1)C(=O)C[NH3+] 79406825 343587496 /nfs/dbraw/zinc/58/74/96/343587496.db2.gz XREDZAXVIXZFQG-VIFPVBQESA-N 2 0 199.298 -0.255 40 0 ABABRP C[NH+](C)C[C@@H]1CC[N@H+](CCO)C1 79418431 343587518 /nfs/dbraw/zinc/58/75/18/343587518.db2.gz AYTBCVLWTVQPEF-VIFPVBQESA-N 2 0 172.272 -0.138 40 0 ABABRP C[N@@H+]1CC[C@@H](OCC[NH3+])C1 79390725 343587545 /nfs/dbraw/zinc/58/75/45/343587545.db2.gz DVDKYDHITCFEBU-SSDOTTSWSA-N 2 0 144.218 -0.334 40 0 ABABRP CN(C[C@H]1CCC[N@@H+]1C)C(=O)C[NH3+] 79406812 343587551 /nfs/dbraw/zinc/58/75/51/343587551.db2.gz WOXHOIQBFYCJNO-MRVPVSSYSA-N 2 0 185.271 -0.502 40 0 ABABRP C[C@H]([NH3+])C(=O)N(C)C[C@@H]1CCC[N@@H+]1C 79407129 343587714 /nfs/dbraw/zinc/58/77/14/343587714.db2.gz VGXXHJUNNFSUOF-IUCAKERBSA-N 2 0 199.298 -0.114 40 0 ABABRP C[NH+](C)C[C@H]1CCCCN1C(=O)C[NH3+] 79419286 343588480 /nfs/dbraw/zinc/58/84/80/343588480.db2.gz TYYDQDGYCZVUTH-SECBINFHSA-N 2 0 199.298 -0.112 40 0 ABABRP C1CC[NH2+]CCNCC[NH2+]C1 34808694 166092071 /nfs/dbraw/zinc/09/20/71/166092071.db2.gz DBUYWLRSTCZRIX-UHFFFAOYSA-N 2 0 157.261 -0.451 40 0 ABABRP C1CC[NH2+]CCNCC[NH2+]CC1 68604628 166092233 /nfs/dbraw/zinc/09/22/33/166092233.db2.gz YGDOUVAXGKNMEN-UHFFFAOYSA-N 2 0 171.288 -0.061 40 0 ABABRP C1COC[C@H](C[C@@H]2COCC[NH2+]2)N1 1675423 166101983 /nfs/dbraw/zinc/10/19/83/166101983.db2.gz FFAOISBQWFSNBA-DTORHVGOSA-N 2 0 186.255 -0.647 40 0 ABABRP C1C[C@@H]2C[NH2+]C[C@H]2[NH2+]1 36455535 166103019 /nfs/dbraw/zinc/10/30/19/166103019.db2.gz YETODIXQMRZKEG-PHDIDXHHSA-N 2 0 112.176 -0.432 40 0 ABABRP C1C[C@@H]2C[NH2+]C[C@@H]2C[NH2+]1 2528576 166103952 /nfs/dbraw/zinc/10/39/52/166103952.db2.gz JMWPSCUIQIMVQH-RQJHMYQMSA-N 2 0 126.203 -0.185 40 0 ABABRP C1C[C@@H]2C[NH2+]C[C@@H]2[NH2+]1 36455534 166104284 /nfs/dbraw/zinc/10/42/84/166104284.db2.gz YETODIXQMRZKEG-RITPCOANSA-N 2 0 112.176 -0.432 40 0 ABABRP C1C[C@@H]2[NH2+]C[C@H]2C[NH2+]1 85388712 166105521 /nfs/dbraw/zinc/10/55/21/166105521.db2.gz ZWRBRSHGODNMOB-RITPCOANSA-N 2 0 112.176 -0.432 40 0 ABABRP C1C[C@@H]2[NH2+]C[C@@H]2C[NH2+]1 85388708 166106957 /nfs/dbraw/zinc/10/69/57/166106957.db2.gz ZWRBRSHGODNMOB-WDSKDSINSA-N 2 0 112.176 -0.432 40 0 ABABRP C1C[C@H]2C[NH2+]C[C@@H]2[NH2+]1 36455532 166107748 /nfs/dbraw/zinc/10/77/48/166107748.db2.gz YETODIXQMRZKEG-WDSKDSINSA-N 2 0 112.176 -0.432 40 0 ABABRP C1C[C@H]2[NH2+]C[C@H]2C[NH2+]1 85388704 166109578 /nfs/dbraw/zinc/10/95/78/166109578.db2.gz ZWRBRSHGODNMOB-PHDIDXHHSA-N 2 0 112.176 -0.432 40 0 ABABRP C1C[C@H]2[NH2+]C[C@@H]2C[NH2+]1 85388698 166109982 /nfs/dbraw/zinc/10/99/82/166109982.db2.gz ZWRBRSHGODNMOB-NTSWFWBYSA-N 2 0 112.176 -0.432 40 0 ABABRP CC(=O)N1CC[C@H](N(C)CC[NH3+])C1 79405546 166265394 /nfs/dbraw/zinc/26/53/94/166265394.db2.gz IVRQOVBYQKYOPV-VIFPVBQESA-N 2 0 185.271 -0.502 40 0 ABABRP CC(C)(C)[NH2+]C[C@@H](O)C[NH3+] 33506769 166365631 /nfs/dbraw/zinc/36/56/31/166365631.db2.gz UIPBHEMSRLPBRL-LURJTMIESA-N 2 0 146.234 -0.306 40 0 ABABRP CCN(C(=O)C[NH3+])C1CC[NH+](C)CC1 79406890 167123475 /nfs/dbraw/zinc/12/34/75/167123475.db2.gz ZEPALUYITWAEPF-UHFFFAOYSA-N 2 0 199.298 -0.112 40 0 ABABRP CCN(C(C)=O)[C@@H]1CCN(CC[NH3+])C1 79416726 167129292 /nfs/dbraw/zinc/12/92/92/167129292.db2.gz QTAOLUJHSTVPFN-SNVBAGLBSA-N 2 0 199.298 -0.112 40 0 ABABRP CCN(C(C)=O)[C@H]1CCN(CC[NH3+])C1 79416733 167131628 /nfs/dbraw/zinc/13/16/28/167131628.db2.gz QTAOLUJHSTVPFN-JTQLQIEISA-N 2 0 199.298 -0.112 40 0 ABABRP CC[NH+](CC)C[C@@H](O)C[NH2+]C 19685142 167165285 /nfs/dbraw/zinc/16/52/85/167165285.db2.gz RDRAOGCRXQNYFF-QMMMGPOBSA-N 2 0 160.261 -0.092 40 0 ABABRP CC[NH+](CC)CCNC(=O)CC[NH3+] 22218727 167166253 /nfs/dbraw/zinc/16/62/53/167166253.db2.gz QPAWDIGLICFBBB-UHFFFAOYSA-N 2 0 187.287 -0.207 40 0 ABABRP CC[NH+](CC)C[C@H](O)C[NH2+]C 19685143 167168683 /nfs/dbraw/zinc/16/86/83/167168683.db2.gz RDRAOGCRXQNYFF-MRVPVSSYSA-N 2 0 160.261 -0.092 40 0 ABABRP CCN(CC[NH3+])[C@H]1CC[N@H+](C)C1 79406166 167182783 /nfs/dbraw/zinc/18/27/83/167182783.db2.gz QMBZIMOJDMMJJE-VIFPVBQESA-N 2 0 171.288 -0.029 40 0 ABABRP CCN(CC[NH3+])[C@@H]1CC[N@H+](C)C1 79406164 167183246 /nfs/dbraw/zinc/18/32/46/167183246.db2.gz QMBZIMOJDMMJJE-SECBINFHSA-N 2 0 171.288 -0.029 40 0 ABABRP CCN(C[C@@H]1CCC[N@@H+]1C)C(=O)C[NH3+] 79406859 167191247 /nfs/dbraw/zinc/19/12/47/167191247.db2.gz RFDYDYCOFAIHLM-VIFPVBQESA-N 2 0 199.298 -0.112 40 0 ABABRP CCN(C[C@@H]1CC[N@H+](C)C1)C(=O)C[NH3+] 79406871 167193759 /nfs/dbraw/zinc/19/37/59/167193759.db2.gz CZSQNUSLHOWIQI-SECBINFHSA-N 2 0 199.298 -0.255 40 0 ABABRP CCN(C[C@H]1CCC[N@@H+]1C)C(=O)C[NH3+] 79406867 167193847 /nfs/dbraw/zinc/19/38/47/167193847.db2.gz RFDYDYCOFAIHLM-SECBINFHSA-N 2 0 199.298 -0.112 40 0 ABABRP CCN(C[C@H]1CC[N@H+](C)C1)C(=O)C[NH3+] 79406873 167194629 /nfs/dbraw/zinc/19/46/29/167194629.db2.gz CZSQNUSLHOWIQI-VIFPVBQESA-N 2 0 199.298 -0.255 40 0 ABABRP CC[NH+]1CCC(O)(C[NH3+])CC1 20262985 167203493 /nfs/dbraw/zinc/20/34/93/167203493.db2.gz JQVGNYNZKLTMKF-UHFFFAOYSA-N 2 0 158.245 -0.208 40 0 ABABRP CC[N@@H+]1CCC[C@](O)(C[NH3+])C1 62701884 167210711 /nfs/dbraw/zinc/21/07/11/167210711.db2.gz ZHYITVXKOVZYAV-QMMMGPOBSA-N 2 0 158.245 -0.208 40 0 ABABRP CC[NH+]1CCN(C[C@@H](C)[NH3+])CC1 19821162 167214856 /nfs/dbraw/zinc/21/48/56/167214856.db2.gz DPJYXXSCPIPRDO-SECBINFHSA-N 2 0 171.288 -0.029 40 0 ABABRP CC[NH+]1CCN(C[C@H](C)[NH3+])CC1 19821164 167215557 /nfs/dbraw/zinc/21/55/57/167215557.db2.gz DPJYXXSCPIPRDO-VIFPVBQESA-N 2 0 171.288 -0.029 40 0 ABABRP CC[N@@H+]1CC[C@@H](N2CC[NH2+]CC2)C1 83255602 167217281 /nfs/dbraw/zinc/21/72/81/167217281.db2.gz YQOPODQYCISEMR-SNVBAGLBSA-N 2 0 183.299 -0.014 40 0 ABABRP CC[N@@H+]1CC[C@H](N2CC[NH2+]CC2)C1 83255601 167225251 /nfs/dbraw/zinc/22/52/51/167225251.db2.gz YQOPODQYCISEMR-JTQLQIEISA-N 2 0 183.299 -0.014 40 0 ABABRP CCNC(=O)[C@@H]([NH3+])CCCC[NH3+] 60315060 167249987 /nfs/dbraw/zinc/24/99/87/167249987.db2.gz UBBGLLQSLAYQQP-ZETCQYMHSA-N 2 0 173.260 -0.421 40 0 ABABRP CCNC(=O)[C@H]([NH3+])Cc1cnc[nH]1 64876030 167250166 /nfs/dbraw/zinc/25/01/66/167250166.db2.gz YKUCRBNQGPNTPI-SSDOTTSWSA-N 2 0 182.227 -0.584 40 0 ABABRP CCNC(=O)[C@H]([NH3+])CCCC[NH3+] 60315059 167250398 /nfs/dbraw/zinc/25/03/98/167250398.db2.gz UBBGLLQSLAYQQP-SSDOTTSWSA-N 2 0 173.260 -0.421 40 0 ABABRP CC[N@@H+]1CCC[C@@](O)(C[NH3+])C1 62701886 167208620 /nfs/dbraw/zinc/20/86/20/167208620.db2.gz ZHYITVXKOVZYAV-MRVPVSSYSA-N 2 0 158.245 -0.208 40 0 ABABRP C[NH+](C)CCCNC(=O)C[NH2+]C1CC1 37476896 167834305 /nfs/dbraw/zinc/83/43/05/167834305.db2.gz VDTYXYRFBABSTI-UHFFFAOYSA-N 2 0 199.298 -0.194 40 0 ABABRP C[NH+](C)C[C@@H]1CCCN1C(=O)C[NH3+] 61644921 167841586 /nfs/dbraw/zinc/84/15/86/167841586.db2.gz ZBVBVHMEWJKMPN-QMMMGPOBSA-N 2 0 185.271 -0.502 40 0 ABABRP C[NH+](C)C[C@H]1CCCN1CC[NH3+] 61641902 167842724 /nfs/dbraw/zinc/84/27/24/167842724.db2.gz XVBJGTLWOWQTOZ-SECBINFHSA-N 2 0 171.288 -0.029 40 0 ABABRP C[NH+](C)C[C@H]1CCN(CC[NH3+])C1 79418951 167844164 /nfs/dbraw/zinc/84/41/64/167844164.db2.gz QYBLNMULDUNRBR-SECBINFHSA-N 2 0 171.288 -0.171 40 0 ABABRP CN1CC[NH+](C[C@@H]2C[C@H]2C[NH3+])CC1 96509443 167916469 /nfs/dbraw/zinc/91/64/69/167916469.db2.gz BYAUTGNPRZELQB-UWVGGRQHSA-N 2 0 183.299 -0.171 40 0 ABABRP C[NH2+]C/C=C\C[NH2+]C 4578809 167981207 /nfs/dbraw/zinc/98/12/07/167981207.db2.gz QXDVFQAKOKIPCM-ARJAWSKDSA-N 2 0 114.192 -0.019 40 0 ABABRP C[NH2+]C[C@@H](O)C[NH+]1CCCC1 19685144 168004868 /nfs/dbraw/zinc/00/48/68/168004868.db2.gz KMAXFYYGXOXNCK-MRVPVSSYSA-N 2 0 158.245 -0.338 40 0 ABABRP C[NH2+]C[C@@H]1CC[NH2+]C1 26898428 168006606 /nfs/dbraw/zinc/00/66/06/168006606.db2.gz JVODWNWKCOVKTO-LURJTMIESA-N 2 0 114.192 -0.185 40 0 ABABRP C[NH2+]C[C@@H]1CCCN1CC[NH3+] 72207576 168006849 /nfs/dbraw/zinc/00/68/49/168006849.db2.gz ZEAWABFSXJFOGI-QMMMGPOBSA-N 2 0 157.261 -0.371 40 0 ABABRP C[NH2+]C[C@@H]1C[C@@H]1C[NH3+] 96509433 168008769 /nfs/dbraw/zinc/00/87/69/168008769.db2.gz MXAUNCKINPSYDL-RITPCOANSA-N 2 0 114.192 -0.199 40 0 ABABRP C[NH2+]C[C@@H]1C[C@H]1C[NH3+] 96509435 168010102 /nfs/dbraw/zinc/01/01/02/168010102.db2.gz MXAUNCKINPSYDL-WDSKDSINSA-N 2 0 114.192 -0.199 40 0 ABABRP C[NH2+]C[C@H](O)C[NH+]1CCCC1 19685145 168011697 /nfs/dbraw/zinc/01/16/97/168011697.db2.gz KMAXFYYGXOXNCK-QMMMGPOBSA-N 2 0 158.245 -0.338 40 0 ABABRP C[NH2+]C[C@H]1CCCN1CC[NH3+] 72207577 168012990 /nfs/dbraw/zinc/01/29/90/168012990.db2.gz ZEAWABFSXJFOGI-MRVPVSSYSA-N 2 0 157.261 -0.371 40 0 ABABRP C[NH2+]C[C@H]1C[C@H]1C[NH3+] 96509436 168014073 /nfs/dbraw/zinc/01/40/73/168014073.db2.gz MXAUNCKINPSYDL-NTSWFWBYSA-N 2 0 114.192 -0.199 40 0 ABABRP C[NH2+]C[C@H]1CC[NH2+]C1 26898431 168014122 /nfs/dbraw/zinc/01/41/22/168014122.db2.gz JVODWNWKCOVKTO-ZCFIWIBFSA-N 2 0 114.192 -0.185 40 0 ABABRP C[NH2+]C[C@H]1C[C@@H]1C[NH3+] 96509434 168014252 /nfs/dbraw/zinc/01/42/52/168014252.db2.gz MXAUNCKINPSYDL-PHDIDXHHSA-N 2 0 114.192 -0.199 40 0 ABABRP COC1CC[NH+](C[C@@H](O)C[NH3+])CC1 37266026 168145205 /nfs/dbraw/zinc/14/52/05/168145205.db2.gz BFONRLYOPGOQJK-QMMMGPOBSA-N 2 0 188.271 -0.583 40 0 ABABRP COC1CC[NH+](C[C@H](O)C[NH3+])CC1 37266025 168145628 /nfs/dbraw/zinc/14/56/28/168145628.db2.gz BFONRLYOPGOQJK-MRVPVSSYSA-N 2 0 188.271 -0.583 40 0 ABABRP CO[C@@H]1CCN(CC[NH3+])C1 79391965 168208899 /nfs/dbraw/zinc/20/88/99/168208899.db2.gz LUISJMMBMOJTHP-SSDOTTSWSA-N 2 0 144.218 -0.334 40 0 ABABRP CO[C@@H]1C[NH2+]CC[C@@H]1[NH3+] 34122484 168210272 /nfs/dbraw/zinc/21/02/72/168210272.db2.gz OPHSRKSIGNWVBY-NTSWFWBYSA-N 2 0 130.191 -0.678 40 0 ABABRP CO[C@@H]1C[NH2+]CC[C@H]1[NH3+] 34122487 168210600 /nfs/dbraw/zinc/21/06/00/168210600.db2.gz OPHSRKSIGNWVBY-PHDIDXHHSA-N 2 0 130.191 -0.678 40 0 ABABRP C[C@@H]([NH3+])C(=O)N1CC[N@@H+]2CCC[C@@H]2C1 37812612 168357084 /nfs/dbraw/zinc/35/70/84/168357084.db2.gz CUUWCHUCALHCQB-RKDXNWHRSA-N 2 0 197.282 -0.360 40 0 ABABRP C[C@@H]([NH3+])C(=O)N1CC[N@@H+]2CCC[C@H]2C1 42476957 168357988 /nfs/dbraw/zinc/35/79/88/168357988.db2.gz CUUWCHUCALHCQB-BDAKNGLRSA-N 2 0 197.282 -0.360 40 0 ABABRP C[C@@H]([NH3+])C(=O)N[C@H]1CCC[N@H+](C)C1 40673676 168358912 /nfs/dbraw/zinc/35/89/12/168358912.db2.gz VRXHEABADVDPMR-SFYZADRCSA-N 2 0 185.271 -0.456 40 0 ABABRP C[C@@H]([NH3+])C(=O)N(C)[C@H]1CCC[N@H+](C)C1 53245654 168358952 /nfs/dbraw/zinc/35/89/52/168358952.db2.gz PVESULPZKUQRON-BDAKNGLRSA-N 2 0 199.298 -0.114 40 0 ABABRP C[C@@H]([NH3+])C(=O)N[C@H]1CC[N@H+](C)C1 42476996 168359354 /nfs/dbraw/zinc/35/93/54/168359354.db2.gz SKPSAWOKQUBQHI-RQJHMYQMSA-N 2 0 171.244 -0.846 40 0 ABABRP C[C@@H]([NH3+])C(=O)NC[C@@H]1CCCC[N@@H+]1C 44564426 168359365 /nfs/dbraw/zinc/35/93/65/168359365.db2.gz NLLZTKHSOBODPJ-BDAKNGLRSA-N 2 0 199.298 -0.066 40 0 ABABRP C[C@@H]([NH3+])CN1CCC[N@H+](C)CC1 20260582 168361624 /nfs/dbraw/zinc/36/16/24/168361624.db2.gz KPEWDCZNIYYWTK-SECBINFHSA-N 2 0 171.288 -0.029 40 0 ABABRP C[C@@H]([NH3+])CN1CC[NH2+]CC1 34211741 168361687 /nfs/dbraw/zinc/36/16/87/168361687.db2.gz NJEGACMQQWBZTP-SSDOTTSWSA-N 2 0 143.234 -0.761 40 0 ABABRP C[C@@H]([NH3+])CNC[C@@H](C)[NH3+] 22580321 168363182 /nfs/dbraw/zinc/36/31/82/168363182.db2.gz WIFVBBXWAWZSJA-PHDIDXHHSA-N 2 0 131.223 -0.730 40 0 ABABRP C[C@@H](O)C[NH+]1CCC([NH3+])CC1 37687674 168392601 /nfs/dbraw/zinc/39/26/01/168392601.db2.gz SIVPBPQLGWEVEJ-SSDOTTSWSA-N 2 0 158.245 -0.210 40 0 ABABRP C[C@@H](O)C[NH2+]CCC[NH+](C)C 11848546 168393568 /nfs/dbraw/zinc/39/35/68/168393568.db2.gz BYRQTCYDMLCTEK-MRVPVSSYSA-N 2 0 160.261 -0.092 40 0 ABABRP C[C@@H](O)C[NH2+]C(C)(C)C[NH3+] 19369358 168394620 /nfs/dbraw/zinc/39/46/20/168394620.db2.gz BVVKUJHSUNSCPD-ZCFIWIBFSA-N 2 0 146.234 -0.306 40 0 ABABRP C[C@@H](O)C[NH2+]CC(C)(C)[NH3+] 19369392 168394748 /nfs/dbraw/zinc/39/47/48/168394748.db2.gz VWLXMLBXAFWLPW-ZCFIWIBFSA-N 2 0 146.234 -0.306 40 0 ABABRP C[C@@H](O)C[NH2+]C[C@@H]1CCC[NH2+]C1 87646380 168395301 /nfs/dbraw/zinc/39/53/01/168395301.db2.gz IHTBICDFHVYJGY-RKDXNWHRSA-N 2 0 172.272 -0.044 40 0 ABABRP C[C@@H](O)C[NH2+]C[C@H]1CCC[NH2+]C1 87646384 168395643 /nfs/dbraw/zinc/39/56/43/168395643.db2.gz IHTBICDFHVYJGY-BDAKNGLRSA-N 2 0 172.272 -0.044 40 0 ABABRP C[C@H]([NH3+])CNC[C@@H](C)[NH3+] 23480223 168548652 /nfs/dbraw/zinc/54/86/52/168548652.db2.gz WIFVBBXWAWZSJA-OLQVQODUSA-N 2 0 131.223 -0.730 40 0 ABABRP NC(=[NH2+])CSC(N)=[NH2+] 5177770 169135900 /nfs/dbraw/zinc/13/59/00/169135900.db2.gz SEKQUKSIFFZIOO-UHFFFAOYSA-N 2 0 132.192 -0.451 40 0 ABABRP NC(=[NH2+])CCNC(=O)[C@@H]1CCC(N)=[NH+]1 3954120 169136037 /nfs/dbraw/zinc/13/60/37/169136037.db2.gz QGFXBZOMUMWGII-YFKPBYRVSA-N 2 0 197.242 -0.842 40 0 in-vitro ABABRP NC(=[NH2+])CCOCCC(N)=[NH2+] 2547121 169137007 /nfs/dbraw/zinc/13/70/07/169137007.db2.gz IFTNPZFQWWXKBP-UHFFFAOYSA-N 2 0 158.205 -0.345 40 0 ABABRP NC(=[NH2+])NC1=[NH+][C@@H]2CCCC[C@@H]2N1 9288254 169137355 /nfs/dbraw/zinc/13/73/55/169137355.db2.gz QUDLHOJAXLEGOA-OLQVQODUSA-N 2 0 181.243 -0.260 40 0 ABABRP NC(=[NH2+])NC1=[NH+][C@@H]2CCCC[C@H]2N1 9288247 169137371 /nfs/dbraw/zinc/13/73/71/169137371.db2.gz QUDLHOJAXLEGOA-PHDIDXHHSA-N 2 0 181.243 -0.260 40 0 ABABRP NC(=[NH2+])N1CC[N@@H+]2CCC[C@@H]2C1 72207574 169137469 /nfs/dbraw/zinc/13/74/69/169137469.db2.gz YNPBEHBRPVXQPV-SSDOTTSWSA-N 2 0 168.244 -0.340 40 0 ABABRP NC(=[NH2+])NC(N)=[NH+]N1CCCCC1 405400 169137777 /nfs/dbraw/zinc/13/77/77/169137777.db2.gz PAYKLZIDXGRKLO-UHFFFAOYSA-N 2 0 184.247 -0.605 40 0 ABABRP NC(=[NH2+])NC1=[NH+][C@H]2CCCC[C@@H]2N1 13633910 169138252 /nfs/dbraw/zinc/13/82/52/169138252.db2.gz QUDLHOJAXLEGOA-WDSKDSINSA-N 2 0 181.243 -0.260 40 0 ABABRP NC(=[NH2+])NCCCCC[NH3+] 13356431 169138324 /nfs/dbraw/zinc/13/83/24/169138324.db2.gz XJHFHPPZQVRVHD-UHFFFAOYSA-N 2 0 144.222 -0.402 40 0 endogenous,in-man ABABRP NC(=[NH2+])N1CC[N@@H+]2CCC[C@H]2C1 72207575 169138333 /nfs/dbraw/zinc/13/83/33/169138333.db2.gz YNPBEHBRPVXQPV-ZETCQYMHSA-N 2 0 168.244 -0.340 40 0 ABABRP NC(=[NH2+])NC1=[NH+]CCC1 40163961 169138460 /nfs/dbraw/zinc/13/84/60/169138460.db2.gz FMAITTCFYRQANZ-UHFFFAOYSA-N 2 0 126.163 -0.338 40 0 ABABRP NC(=[NH2+])SCC[NH2+]CCC[NH3+] 35183261 169139123 /nfs/dbraw/zinc/13/91/23/169139123.db2.gz KWRAMMMWUTVMAU-UHFFFAOYSA-N 3 0 176.289 -0.449 40 0 ABABRP NC(=[NH2+])[C@@H]1CCC[NH2+]C1 26898091 169139913 /nfs/dbraw/zinc/13/99/13/169139913.db2.gz VUABPLGJPNFBHR-RXMQYKEDSA-N 2 0 127.191 -0.078 40 0 ABABRP NC(=[NH2+])SCCC[NH3+] 3954084 169140088 /nfs/dbraw/zinc/14/00/88/169140088.db2.gz ABXZHBOLRVUXPK-UHFFFAOYSA-N 2 0 133.220 -0.038 40 0 in-vitro ABABRP NC(=O)[C@@H]1C[NH2+]CC[C@@H]1[NH+]1CCC1 95704806 169161548 /nfs/dbraw/zinc/16/15/48/169161548.db2.gz XJVWVQNYDPRKHS-SFYZADRCSA-N 2 0 183.255 -0.845 40 0 ABABRP [NH2+]=C1NC2(CS1)CSC(=[NH2+])N2 17125452 169170688 /nfs/dbraw/zinc/17/06/88/169170688.db2.gz BSHYJEJHMPGJSA-UHFFFAOYSA-N 2 0 188.281 -0.194 40 0 ABABRP [NH3+]C1CC([NH3+])CC([NH3+])C1 15133940 169171892 /nfs/dbraw/zinc/17/18/92/169171892.db2.gz UYAUGHKQCCCFDK-UHFFFAOYSA-N 3 0 129.207 -0.848 40 0 ABABRP [NH3+]CCCC[NH+]1CC(O)C1 199544656 169180289 /nfs/dbraw/zinc/18/02/89/169180289.db2.gz BLSUWFOOXNGPHN-UHFFFAOYSA-N 2 0 144.218 -0.598 40 0 ABABRP [NH3+]CCCC(O)CCC[NH3+] 1709046 169180651 /nfs/dbraw/zinc/18/06/51/169180651.db2.gz HZVOPPMDACHJCW-UHFFFAOYSA-N 2 0 146.234 -0.175 40 0 ABABRP [NH3+]CCCCN1CC[NH2+]CC1 22015549 169180924 /nfs/dbraw/zinc/18/09/24/169180924.db2.gz YONXRSPFKCGRNL-UHFFFAOYSA-N 2 0 157.261 -0.370 40 0 ABABRP [NH3+]CCCC[NH2+]CCO 2047549 169182411 /nfs/dbraw/zinc/18/24/11/169182411.db2.gz FJAOJVGLIUIDIX-UHFFFAOYSA-N 2 0 132.207 -0.693 40 0 ABABRP NCC[NH2+]CCCC[NH3+] 19369339 169182646 /nfs/dbraw/zinc/18/26/46/169182646.db2.gz VRPPEXGZBZBARW-UHFFFAOYSA-N 2 0 131.223 -0.726 40 0 in-vitro ABABRP [NH3+]CCC[C@@H]1CNCC[NH2+]1 19366989 169184582 /nfs/dbraw/zinc/18/45/82/169184582.db2.gz UBLBDSPNGUOCRI-SSDOTTSWSA-N 2 0 143.234 -0.713 40 0 ABABRP [NH3+]CCCS(=O)(=O)CCC[NH3+] 28769522 169184921 /nfs/dbraw/zinc/18/49/21/169184921.db2.gz JGEUTDFTBBIPKI-UHFFFAOYSA-N 2 0 180.273 -0.901 40 0 ABABRP [NH3+]CCC[C@H]1CNCC[NH2+]1 19366988 169185250 /nfs/dbraw/zinc/18/52/50/169185250.db2.gz UBLBDSPNGUOCRI-ZETCQYMHSA-N 2 0 143.234 -0.713 40 0 ABABRP Nc1[nH]cc(CCC[NH3+])[nH+]1 40435032 169185839 /nfs/dbraw/zinc/18/58/39/169185839.db2.gz UEEYLEBZWQYELS-UHFFFAOYSA-N 2 0 140.190 -0.117 40 0 ABABRP [NH3+]CCCn1cc(C[NH3+])nn1 50224525 169187170 /nfs/dbraw/zinc/18/71/70/169187170.db2.gz JWBMHAOBMQJRCK-UHFFFAOYSA-N 2 0 155.205 -0.914 40 0 ABABRP [NH3+]CCN1CCC[C@@H]1C[NH3+] 72207581 169187347 /nfs/dbraw/zinc/18/73/47/169187347.db2.gz HQKQWMZLARDNDF-SSDOTTSWSA-N 2 0 143.234 -0.632 40 0 ABABRP [NH3+]CCN1CCC[C@H]1C[NH3+] 72207582 169187659 /nfs/dbraw/zinc/18/76/59/169187659.db2.gz HQKQWMZLARDNDF-ZETCQYMHSA-N 2 0 143.234 -0.632 40 0 ABABRP [NH3+]CCN1CC[N@@H+]2CCC[C@@H]2C1 39321258 169188203 /nfs/dbraw/zinc/18/82/03/169188203.db2.gz MIIZOFABPKKBIM-SECBINFHSA-N 2 0 169.272 -0.275 40 0 ABABRP [NH3+]CCN1CC[N@@H+]2CCC[C@H]2C1 39321260 169188320 /nfs/dbraw/zinc/18/83/20/169188320.db2.gz MIIZOFABPKKBIM-VIFPVBQESA-N 2 0 169.272 -0.275 40 0 ABABRP NCC[NH2+]CC1CC[NH2+]CC1 19365275 169191056 /nfs/dbraw/zinc/19/10/56/169191056.db2.gz VOOQJHYXJMACQI-UHFFFAOYSA-N 2 0 157.261 -0.466 40 0 in-vitro ABABRP [NH3+]CCO[C@H]1CCC[NH2+]C1 96529900 169191623 /nfs/dbraw/zinc/19/16/23/169191623.db2.gz PNRLUHQLZANDBC-ZETCQYMHSA-N 2 0 144.218 -0.286 40 0 ABABRP [NH3+]CCO[C@@H]1CC[NH2+]C1 96529905 169191773 /nfs/dbraw/zinc/19/17/73/169191773.db2.gz GBRZIERMEZRGJA-ZCFIWIBFSA-N 2 0 130.191 -0.676 40 0 ABABRP [NH3+]CCO[C@@H]1CCC[NH2+]C1 96529903 169191903 /nfs/dbraw/zinc/19/19/03/169191903.db2.gz PNRLUHQLZANDBC-SSDOTTSWSA-N 2 0 144.218 -0.286 40 0 ABABRP [NH3+]CCO[C@H]1CC[NH2+]C1 96529906 169192178 /nfs/dbraw/zinc/19/21/78/169192178.db2.gz GBRZIERMEZRGJA-LURJTMIESA-N 2 0 130.191 -0.676 40 0 ABABRP [NH3+]CCOC(=O)C1CC[NH2+]CC1 59696666 169192425 /nfs/dbraw/zinc/19/24/25/169192425.db2.gz RHAQONDHGXQAEH-UHFFFAOYSA-N 2 0 172.228 -0.512 40 0 ABABRP [NH3+]CC[C@H]1COCCN1 3786632 169195157 /nfs/dbraw/zinc/19/51/57/169195157.db2.gz JBYQUIIFLIBKFJ-LURJTMIESA-N 2 0 130.191 -0.676 40 0 in-vitro ABABRP Nc1cc(CC[NH3+])c(N)cc1CC[NH3+] 3845578 169196716 /nfs/dbraw/zinc/19/67/16/169196716.db2.gz MQQWEQWVPCUYEO-UHFFFAOYSA-N 2 0 194.282 -0.147 40 0 ABABRP Nc1cc(CC[NH3+])cc(N)c1CC[NH3+] 3845579 169197134 /nfs/dbraw/zinc/19/71/34/169197134.db2.gz DQYSEXXOYWTIIR-UHFFFAOYSA-N 2 0 194.282 -0.147 40 0 ABABRP [NH3+]C[C@@H](O)C[NH+]1CCC1 72209955 169203479 /nfs/dbraw/zinc/20/34/79/169203479.db2.gz RLKFVRGGCKXDPD-ZCFIWIBFSA-N 2 0 130.191 -0.988 40 0 ABABRP [NH3+]C[C@@H]1CC[C@@H](C[NH3+])O1 22052192 169209599 /nfs/dbraw/zinc/20/95/99/169209599.db2.gz XEXIPRQHXNUUAA-WDSKDSINSA-N 2 0 130.191 -0.549 40 0 in-vitro ABABRP [NH3+]C[C@@H]1COCC[C@H]1[NH3+] 68590818 169209834 /nfs/dbraw/zinc/20/98/34/169209834.db2.gz ZWUUETIJLJBAHK-PHDIDXHHSA-N 2 0 130.191 -0.691 40 0 ABABRP [NH3+]C[C@@H]1COCC[C@@H]1[NH3+] 68590824 169210059 /nfs/dbraw/zinc/21/00/59/169210059.db2.gz ZWUUETIJLJBAHK-RITPCOANSA-N 2 0 130.191 -0.691 40 0 ABABRP [NH3+]C[C@@H]1C[C@@H]1C[NH+]1CCOCC1 96509400 169210690 /nfs/dbraw/zinc/21/06/90/169210690.db2.gz SDQVHWZCPPPTRX-DTWKUNHWSA-N 2 0 170.256 -0.087 40 0 ABABRP [NH3+]C[C@@H]1C[C@H]1C[NH+]1CCOCC1 96509399 169210850 /nfs/dbraw/zinc/21/08/50/169210850.db2.gz SDQVHWZCPPPTRX-IUCAKERBSA-N 2 0 170.256 -0.087 40 0 ABABRP N[C@]1(C[NH3+])C[NH+]2CCC1CC2 35676960 169211553 /nfs/dbraw/zinc/21/15/53/169211553.db2.gz KZXAUAPHHGXSBG-MRVPVSSYSA-N 2 0 155.245 -0.632 40 0 ABABRP [NH3+]C[C@H](O)C[NH+]1CCC1 72209956 169212524 /nfs/dbraw/zinc/21/25/24/169212524.db2.gz RLKFVRGGCKXDPD-LURJTMIESA-N 2 0 130.191 -0.988 40 0 ABABRP [NH3+]C[C@H]1CC[C@H](C[NH3+])O1 22052203 169216465 /nfs/dbraw/zinc/21/64/65/169216465.db2.gz XEXIPRQHXNUUAA-PHDIDXHHSA-N 2 0 130.191 -0.549 40 0 in-vitro ABABRP [NH3+]Cc1cccc(C[NH3+])n1 34133771 169224243 /nfs/dbraw/zinc/22/42/43/169224243.db2.gz SCAKSBRUOMUBFL-UHFFFAOYSA-N 2 0 137.186 -0.001 40 0 ABABRP [NH3+]Cc1cccnc1C[NH3+] 44248791 169226289 /nfs/dbraw/zinc/22/62/89/169226289.db2.gz PNGMPEBISKWFGQ-UHFFFAOYSA-N 2 0 137.186 -0.001 40 0 ABABRP [NH3+]Cc1cncc(C[NH3+])c1 54967456 169227813 /nfs/dbraw/zinc/22/78/13/169227813.db2.gz PUFFNLXWZKPRMK-UHFFFAOYSA-N 2 0 137.186 -0.001 40 0 ABABRP [NH3+]Cc1nc2c([nH]1)C[NH2+]CC2 212966347 169229890 /nfs/dbraw/zinc/22/98/90/169229890.db2.gz RXOWBFSLDWDVDW-UHFFFAOYSA-N 2 0 152.201 -0.486 40 0 ABABRP [NH3+]Cc1nccnc1C[NH3+] 44250104 169231293 /nfs/dbraw/zinc/23/12/93/169231293.db2.gz FTTWVEGNDHOQMZ-UHFFFAOYSA-N 2 0 138.174 -0.606 40 0 ABABRP [NH3+][C@@H]1CC[C@H]2C[NH2+]C[C@@H]12 36379916 169255460 /nfs/dbraw/zinc/25/54/60/169255460.db2.gz HGOQIVARGHXIRS-RRKCRQDMSA-N 2 0 126.203 -0.057 40 0 ABABRP [NH3+][C@@H]1CC[C@@H]([NH+]2CCCC2)[C@@H]1O 257248428 169255687 /nfs/dbraw/zinc/25/56/87/169255687.db2.gz JDQZCAAWTLFHGJ-IWSPIJDZSA-N 2 0 170.256 -0.067 40 0 ABABRP [NH3+][C@@H]1CC[C@H]2C[NH2+]C[C@H]12 36379914 169255991 /nfs/dbraw/zinc/25/59/91/169255991.db2.gz HGOQIVARGHXIRS-LYFYHCNISA-N 2 0 126.203 -0.057 40 0 ABABRP [NH3+][C@@H]1CC[C@@H]2C[NH2+]C[C@H]21 113088289 169256186 /nfs/dbraw/zinc/25/61/86/169256186.db2.gz HGOQIVARGHXIRS-FSDSQADBSA-N 2 0 126.203 -0.057 40 0 ABABRP [NH3+][C@@H]1C[C@@]12CC[NH2+]C2 38391858 169258860 /nfs/dbraw/zinc/25/88/60/169258860.db2.gz ILZZJZJQDKNJOH-PHDIDXHHSA-N 2 0 112.176 -0.303 40 0 ABABRP [NH3+][C@@H]1C[C@]12CC[NH2+]C2 38391857 169260305 /nfs/dbraw/zinc/26/03/05/169260305.db2.gz ILZZJZJQDKNJOH-RITPCOANSA-N 2 0 112.176 -0.303 40 0 ABABRP [NH3+][C@H]1CC=CC[C@H]1[NH3+] 78095465 169270573 /nfs/dbraw/zinc/27/05/73/169270573.db2.gz ZDENNVQHCXLZDN-OLQVQODUSA-N 2 0 112.176 -0.009 40 0 ABABRP [NH3+][C@H]1C[C@@]12CC[NH2+]C2 38391856 169278572 /nfs/dbraw/zinc/27/85/72/169278572.db2.gz ILZZJZJQDKNJOH-NTSWFWBYSA-N 2 0 112.176 -0.303 40 0 ABABRP [NH3+][C@H]1C[C@]12CC[NH2+]C2 38391855 169279457 /nfs/dbraw/zinc/27/94/57/169279457.db2.gz ILZZJZJQDKNJOH-WDSKDSINSA-N 2 0 112.176 -0.303 40 0 ABABRP [NH3+]C[C@H]1C[C@H]1C[NH+]1CCOCC1 96509397 169217267 /nfs/dbraw/zinc/21/72/67/169217267.db2.gz SDQVHWZCPPPTRX-BDAKNGLRSA-N 2 0 170.256 -0.087 40 0 ABABRP [NH3+]C[C@H]1C[C@@H]1C[NH+]1CCOCC1 96509398 169217405 /nfs/dbraw/zinc/21/74/05/169217405.db2.gz SDQVHWZCPPPTRX-RKDXNWHRSA-N 2 0 170.256 -0.087 40 0 ABABRP [NH3+]C[C@H]1COCC[C@H]1[NH3+] 68590812 169217593 /nfs/dbraw/zinc/21/75/93/169217593.db2.gz ZWUUETIJLJBAHK-NTSWFWBYSA-N 2 0 130.191 -0.691 40 0 ABABRP [NH3+]C[C@H]1COCC[C@@H]1[NH3+] 68590820 169217658 /nfs/dbraw/zinc/21/76/58/169217658.db2.gz ZWUUETIJLJBAHK-WDSKDSINSA-N 2 0 130.191 -0.691 40 0 ABABRP C[NH+](C)CCOC(=O)CCC[NH3+] 1677397 171000266 /nfs/dbraw/zinc/00/02/66/171000266.db2.gz NKGMPCNFQLRSDZ-UHFFFAOYSA-N 2 0 174.244 -0.170 40 0 ABABRP C[NH+](C)CCOCCC[NH3+] 2582058 171007913 /nfs/dbraw/zinc/00/79/13/171007913.db2.gz SCRPVVLMUUQILK-UHFFFAOYSA-N 2 0 146.234 -0.087 40 0 ABABRP [NH3+]C12C3C4C1C1C2C3C41[NH3+] 5133023 171015816 /nfs/dbraw/zinc/01/58/16/171015816.db2.gz NWLVZVZRWGQCNN-UHFFFAOYSA-N 2 0 134.182 -0.853 40 0 ABABRP C[n+]1ccc(C(=[NH2+])NO)cc1 5329676 171016283 /nfs/dbraw/zinc/01/62/83/171016283.db2.gz SLXRVPBZHJARBM-UHFFFAOYSA-N 2 0 152.177 -0.185 40 0 ABABRP C1CNCC[NH2+]CCC[NH2+]C1 19365750 171034419 /nfs/dbraw/zinc/03/44/19/171034419.db2.gz RITZWEITCIOIEB-UHFFFAOYSA-N 2 0 157.261 -0.451 40 0 ABABRP C1C[NH2+]CCC[NH2+]C1 20217000 171037878 /nfs/dbraw/zinc/03/78/78/171037878.db2.gz HTSQWLLKIZBMEO-UHFFFAOYSA-N 2 0 114.192 -0.041 40 0 ABABRP C1C[NH2+]CCNCC[NH2+]C1 24126183 171042907 /nfs/dbraw/zinc/04/29/07/171042907.db2.gz ITIURFCAPKNNCK-UHFFFAOYSA-N 2 0 143.234 -0.841 40 0 ABABRP C1C[NH2+]CCSCC[NH2+]1 22440777 171043464 /nfs/dbraw/zinc/04/34/64/171043464.db2.gz CIBAIKDMTBNPNQ-UHFFFAOYSA-N 2 0 146.259 -0.088 40 0 ABABRP C[N@@H+]1CCO[C@H](CC[NH3+])C1 26472387 171045186 /nfs/dbraw/zinc/04/51/86/171045186.db2.gz MQSLTFIJDGBCSJ-SSDOTTSWSA-N 2 0 144.218 -0.334 40 0 ABABRP C[NH+]1CCC(N)(C[NH3+])CC1 34251261 171053761 /nfs/dbraw/zinc/05/37/61/171053761.db2.gz CGFRCBQIPHFZJG-UHFFFAOYSA-N 2 0 143.234 -0.632 40 0 ABABRP N[C@@]1(C[NH3+])C[NH+]2CCC1CC2 35676959 171058949 /nfs/dbraw/zinc/05/89/49/171058949.db2.gz KZXAUAPHHGXSBG-QMMMGPOBSA-N 2 0 155.245 -0.632 40 0 ABABRP CC(C)N(C(=O)C[NH3+])[C@@H]1CC[N@H+](C)C1 79406928 171080600 /nfs/dbraw/zinc/08/06/00/171080600.db2.gz KEIUFNACHLTDGI-SECBINFHSA-N 2 0 199.298 -0.114 40 0 ABABRP CC(C)N(C(=O)C[NH3+])[C@H]1CC[N@H+](C)C1 79406933 171080817 /nfs/dbraw/zinc/08/08/17/171080817.db2.gz KEIUFNACHLTDGI-VIFPVBQESA-N 2 0 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171140841 /nfs/dbraw/zinc/14/08/41/171140841.db2.gz JSIWNOUMIKJAHH-DTORHVGOSA-N 2 0 197.282 -0.774 40 0 ABABRP C[NH+](C)CC(=O)N1C[C@@H]2CC[NH2+]C[C@@H]21 96083161 171141005 /nfs/dbraw/zinc/14/10/05/171141005.db2.gz OAXMOBHGJJLEOR-IUCAKERBSA-N 2 0 197.282 -0.632 40 0 ABABRP C[NH+](C)CC(=O)N1C[C@H]2CC[NH2+][C@H]2C1 96054092 171141138 /nfs/dbraw/zinc/14/11/38/171141138.db2.gz RCIBIWRMTNMLHU-BDAKNGLRSA-N 2 0 197.282 -0.632 40 0 ABABRP C[NH+](C)CC(=O)N[C@H]1CC[C@H]([NH3+])CC1 100809676 171145414 /nfs/dbraw/zinc/14/54/14/171145414.db2.gz XSWWERMVUITBTB-DTORHVGOSA-N 2 0 199.298 -0.066 40 0 ABABRP C[NH+]1CCC([C@@H]([NH3+])CO)CC1 82850023 171176216 /nfs/dbraw/zinc/17/62/16/171176216.db2.gz UZMHQEINKCGOGP-QMMMGPOBSA-N 2 0 158.245 -0.352 40 0 ABABRP C[NH+]1CCC([C@H]([NH3+])CO)CC1 82850022 171176663 /nfs/dbraw/zinc/17/66/63/171176663.db2.gz UZMHQEINKCGOGP-MRVPVSSYSA-N 2 0 158.245 -0.352 40 0 ABABRP C[n+]1ccc(C[NH3+])cc1 44249405 171190241 /nfs/dbraw/zinc/19/02/41/171190241.db2.gz 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342988259 /nfs/dbraw/zinc/98/82/59/342988259.db2.gz NMWWGQKXOXJVOE-WDSKDSINSA-N 2 0 114.192 -0.199 40 0 ABABRP [NH3+]CCC(F)(F)C[NH3+] 5113415 342998818 /nfs/dbraw/zinc/99/88/18/342998818.db2.gz MTNQZXALCORBMF-UHFFFAOYSA-N 2 0 124.134 -0.071 40 0 ABABRP C[N@@H+]1C[C@H]2[C@H](N)[NH+]=C(N)N[C@H]2C1(C)C 8642237 343019388 /nfs/dbraw/zinc/01/93/88/343019388.db2.gz KDNBZCWCBFGCLL-FSDSQADBSA-N 2 0 197.286 -0.892 40 0 ABABRP C[C@H](O)C[NH2+]CCC[NH+](C)C 11848547 343025480 /nfs/dbraw/zinc/02/54/80/343025480.db2.gz BYRQTCYDMLCTEK-QMMMGPOBSA-N 2 0 160.261 -0.092 40 0 ABABRP C[C@H](O)C[NH2+]C(C)(C)C[NH3+] 19366274 343053141 /nfs/dbraw/zinc/05/31/41/343053141.db2.gz BVVKUJHSUNSCPD-LURJTMIESA-N 2 0 146.234 -0.306 40 0 ABABRP C[NH+](C)CCNCC[NH3+] 19364795 343053327 /nfs/dbraw/zinc/05/33/27/343053327.db2.gz HLTMVWQXGLNLCU-UHFFFAOYSA-N 2 0 131.223 -0.904 40 0 in-vitro ABABRP C[C@H](O)C[NH2+]CC(C)(C)[NH3+] 19366924 343053461 /nfs/dbraw/zinc/05/34/61/343053461.db2.gz VWLXMLBXAFWLPW-LURJTMIESA-N 2 0 146.234 -0.306 40 0 ABABRP C[NH+]1CCN(CCC(N)=[NH2+])CC1 19517705 343057235 /nfs/dbraw/zinc/05/72/35/343057235.db2.gz ICKITXAPKQZGBZ-UHFFFAOYSA-N 2 0 170.260 -0.440 40 0 ABABRP C[N@@H+]1CC[C@@H](CNC(=O)C2C[NH2+]C2)C1 19746011 343060060 /nfs/dbraw/zinc/06/00/60/343060060.db2.gz KCFKEZIRESFODV-QMMMGPOBSA-N 2 0 197.282 -0.726 40 0 ABABRP C[N@@H+]1CCCN(C(=O)C[NH3+])CC1 20217829 343069551 /nfs/dbraw/zinc/06/95/51/343069551.db2.gz FIWLXOVBBIJLJX-UHFFFAOYSA-N 2 0 171.244 -0.891 40 0 ABABRP C[C@H]([NH3+])CN1CCC[N@H+](C)CC1 20260585 343070428 /nfs/dbraw/zinc/07/04/28/343070428.db2.gz KPEWDCZNIYYWTK-VIFPVBQESA-N 2 0 171.288 -0.029 40 0 ABABRP C[N@@H+]1CC[C@@H]2[NH2+]C[C@@H]2C1 20596535 343074633 /nfs/dbraw/zinc/07/46/33/343074633.db2.gz AWWQFCRPACWRGB-RQJHMYQMSA-N 2 0 126.203 -0.090 40 0 ABABRP C[C@H]([NH3+])CNC[C@H](C)[NH3+] 22580326 343081586 /nfs/dbraw/zinc/08/15/86/343081586.db2.gz WIFVBBXWAWZSJA-WDSKDSINSA-N 2 0 131.223 -0.730 40 0 ABABRP C[C@H]1C[NH2+]CC[C@H]1[NH3+] 26460187 343088251 /nfs/dbraw/zinc/08/82/51/343088251.db2.gz BCSXUVZTKVXBSD-NTSWFWBYSA-N 2 0 114.192 -0.057 40 0 in-vitro ABABRP C[C@H]1C[NH2+]CC[C@@H]1[NH3+] 26460177 343088447 /nfs/dbraw/zinc/08/84/47/343088447.db2.gz BCSXUVZTKVXBSD-WDSKDSINSA-N 2 0 114.192 -0.057 40 0 in-vitro ABABRP C[N@@H+]1CCO[C@@H](CC[NH3+])C1 26472379 343088608 /nfs/dbraw/zinc/08/86/08/343088608.db2.gz MQSLTFIJDGBCSJ-ZETCQYMHSA-N 2 0 144.218 -0.334 40 0 ABABRP C[C@H]1C[NH2+]C[C@H]1[NH3+] 34115103 343110842 /nfs/dbraw/zinc/11/08/42/343110842.db2.gz SLTMFXXAJKCIPQ-CRCLSJGQSA-N 2 0 100.165 -0.447 40 0 ABABRP C[C@H]([NH3+])CN1CC[NH2+]CC1 34211740 343113731 /nfs/dbraw/zinc/11/37/31/343113731.db2.gz NJEGACMQQWBZTP-ZETCQYMHSA-N 2 0 143.234 -0.761 40 0 ABABRP C[NH2+]CC(=O)NC1CC[NH+](C)CC1 37267572 343164549 /nfs/dbraw/zinc/16/45/49/343164549.db2.gz VRSPZIHONKJYGD-UHFFFAOYSA-N 2 0 185.271 -0.584 40 0 ABABRP C[C@H]([NH3+])C(=O)NC1CC[NH+](C)CC1 37267574 343164676 /nfs/dbraw/zinc/16/46/76/343164676.db2.gz XHEBQCCXFIFUHU-ZETCQYMHSA-N 2 0 185.271 -0.456 40 0 ABABRP C[NH+](C)CCNC(=O)C[NH2+]C1CC1 37476885 343171098 /nfs/dbraw/zinc/17/10/98/343171098.db2.gz KVSQEHCJHZLYJJ-UHFFFAOYSA-N 2 0 185.271 -0.584 40 0 ABABRP C[N@@H+]1CC[C@H](CNC(=O)C[NH3+])C1 37484886 343171512 /nfs/dbraw/zinc/17/15/12/343171512.db2.gz RMSNKTWFQSKRPV-SSDOTTSWSA-N 2 0 171.244 -0.987 40 0 ABABRP C[N@@H+]1CC[C@@H](C[NH2+]CCO)C1 37485091 343171568 /nfs/dbraw/zinc/17/15/68/343171568.db2.gz BBSWNBPUZRGWLP-QMMMGPOBSA-N 2 0 158.245 -0.480 40 0 ABABRP C[C@H]([NH3+])C(=O)NC[C@@H]1CC[N@H+](C)C1 37484898 343171636 /nfs/dbraw/zinc/17/16/36/343171636.db2.gz RPVUIRWXEFCHRS-YUMQZZPRSA-N 2 0 185.271 -0.599 40 0 ABABRP C[N@@H+]1CC[C@@H](CNC(=O)C[NH3+])C1 37484887 343171648 /nfs/dbraw/zinc/17/16/48/343171648.db2.gz RMSNKTWFQSKRPV-ZETCQYMHSA-N 2 0 171.244 -0.987 40 0 ABABRP C[N@@H+]1CC[C@H](C[NH2+]CCO)C1 37485090 343171746 /nfs/dbraw/zinc/17/17/46/343171746.db2.gz BBSWNBPUZRGWLP-MRVPVSSYSA-N 2 0 158.245 -0.480 40 0 ABABRP C[C@H]([NH3+])C(=O)NC[C@H]1CC[N@H+](C)C1 37484900 343171761 /nfs/dbraw/zinc/17/17/61/343171761.db2.gz RPVUIRWXEFCHRS-JGVFFNPUSA-N 2 0 185.271 -0.599 40 0 ABABRP C[C@H](O)C[NH+]1CCC([NH3+])CC1 37687673 343174111 /nfs/dbraw/zinc/17/41/11/343174111.db2.gz SIVPBPQLGWEVEJ-ZETCQYMHSA-N 2 0 158.245 -0.210 40 0 ABABRP C[C@H]([NH3+])C(=O)N1CC[N@@H+]2CCC[C@@H]2C1 37812611 343178619 /nfs/dbraw/zinc/17/86/19/343178619.db2.gz CUUWCHUCALHCQB-DTWKUNHWSA-N 2 0 197.282 -0.360 40 0 ABABRP CC[C@@H]([NH3+])C[NH2+]C 40409150 343217922 /nfs/dbraw/zinc/21/79/22/343217922.db2.gz RJWRAYIIAQIXGG-RXMQYKEDSA-N 2 0 102.181 -0.057 40 0 ABABRP CC[C@H]([NH3+])C[NH2+]C 40409146 343217795 /nfs/dbraw/zinc/21/77/95/343217795.db2.gz RJWRAYIIAQIXGG-YFKPBYRVSA-N 2 0 102.181 -0.057 40 0 ABABRP C[C@H]([NH3+])C(=O)N(C)C1CC[NH+](C)CC1 40456449 343219068 /nfs/dbraw/zinc/21/90/68/343219068.db2.gz XWPBTVFRTKSLDA-QMMMGPOBSA-N 2 0 199.298 -0.114 40 0 ABABRP C[N@@H+]1CCC[C@H](NC(=O)C[NH3+])C1 40673653 343220545 /nfs/dbraw/zinc/22/05/45/343220545.db2.gz 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44564415 343267676 /nfs/dbraw/zinc/26/76/76/343267676.db2.gz NLLZTKHSOBODPJ-DTWKUNHWSA-N 2 0 199.298 -0.066 40 0 ABABRP C[C@H]([NH3+])C(=O)N(C)[C@@H]1CCC[N@H+](C)C1 53245641 343313549 /nfs/dbraw/zinc/31/35/49/343313549.db2.gz PVESULPZKUQRON-DTWKUNHWSA-N 2 0 199.298 -0.114 40 0 ABABRP C[C@H]([NH3+])C(=O)N(C)[C@H]1CCC[N@H+](C)C1 53245642 343313560 /nfs/dbraw/zinc/31/35/60/343313560.db2.gz PVESULPZKUQRON-IUCAKERBSA-N 2 0 199.298 -0.114 40 0 ABABRP CC[C@@H]([NH3+])C[NH2+]CCOC 53293165 343314050 /nfs/dbraw/zinc/31/40/50/343314050.db2.gz NCJCJQVRCBKWPP-SSDOTTSWSA-N 2 0 146.234 -0.040 40 0 ABABRP CC[C@H]([NH3+])C[NH2+]CCOC 53293163 343314062 /nfs/dbraw/zinc/31/40/62/343314062.db2.gz NCJCJQVRCBKWPP-ZETCQYMHSA-N 2 0 146.234 -0.040 40 0 ABABRP C[C@H]([NH3+])C(=O)N(C)[C@H]1CC[N@H+](C)C1 60283653 343352710 /nfs/dbraw/zinc/35/27/10/343352710.db2.gz SQAMIQQJFPEIAE-YUMQZZPRSA-N 2 0 185.271 -0.504 40 0 ABABRP C[C@H]([NH3+])C(=O)N(C)[C@@H]1CC[N@H+](C)C1 60283651 343352826 /nfs/dbraw/zinc/35/28/26/343352826.db2.gz SQAMIQQJFPEIAE-JGVFFNPUSA-N 2 0 185.271 -0.504 40 0 ABABRP C[C@H]([NH3+])C(=O)N1CCC[C@@H]1C[NH+](C)C 61644897 343358305 /nfs/dbraw/zinc/35/83/05/343358305.db2.gz KQHXASWOXDQUSA-DTWKUNHWSA-N 2 0 199.298 -0.114 40 0 ABABRP C[C@H]([NH3+])C(=O)N1CCC[C@H]1C[NH+](C)C 61644898 343358466 /nfs/dbraw/zinc/35/84/66/343358466.db2.gz KQHXASWOXDQUSA-IUCAKERBSA-N 2 0 199.298 -0.114 40 0 ABABRP C[NH+](C)C[C@@H]1CCCN1CC[NH3+] 61641901 343358412 /nfs/dbraw/zinc/35/84/12/343358412.db2.gz XVBJGTLWOWQTOZ-VIFPVBQESA-N 2 0 171.288 -0.029 40 0 ABABRP C[NH+](C)C[C@H]1CCCN1C(=O)C[NH3+] 61644922 343358485 /nfs/dbraw/zinc/35/84/85/343358485.db2.gz ZBVBVHMEWJKMPN-MRVPVSSYSA-N 2 0 185.271 -0.502 40 0 ABABRP CN(CC[NH3+])[C@H]1CC[N@H+](C)C1 61991768 343369225 /nfs/dbraw/zinc/36/92/25/343369225.db2.gz OIXQSAZRZSGQIN-QMMMGPOBSA-N 2 0 157.261 -0.419 40 0 ABABRP CN(CC[NH3+])[C@@H]1CC[N@H+](C)C1 61991769 343369229 /nfs/dbraw/zinc/36/92/29/343369229.db2.gz OIXQSAZRZSGQIN-MRVPVSSYSA-N 2 0 157.261 -0.419 40 0 ABABRP C[N@@H+]1CC[C@H](N2CC[NH2+]CC2)C1 61991728 343369398 /nfs/dbraw/zinc/36/93/98/343369398.db2.gz FXALHFGVFRCIBO-VIFPVBQESA-N 2 0 169.272 -0.404 40 0 ABABRP C[N@@H+]1CC[C@@H](N2CC[NH2+]CC2)C1 61991729 343369574 /nfs/dbraw/zinc/36/95/74/343369574.db2.gz FXALHFGVFRCIBO-SECBINFHSA-N 2 0 169.272 -0.404 40 0 ABABRP C[N@@H+]1CCC[C@@](O)(C[NH3+])C1 62701882 343377130 /nfs/dbraw/zinc/37/71/30/343377130.db2.gz OXXQNRPBUIABRF-SSDOTTSWSA-N 2 0 144.218 -0.598 40 0 ABABRP C[N@@H+]1CCC[C@](O)(C[NH3+])C1 62701880 343377367 /nfs/dbraw/zinc/37/73/67/343377367.db2.gz OXXQNRPBUIABRF-ZETCQYMHSA-N 2 0 144.218 -0.598 40 0 ABABRP C[NH+](C)[C@H]1CCN(CC[NH3+])C1 62963904 343388690 /nfs/dbraw/zinc/38/86/90/343388690.db2.gz CRBJHGQBKRQFJS-QMMMGPOBSA-N 2 0 157.261 -0.419 40 0 ABABRP C[NH+](C)[C@@H]1CCN(CC[NH3+])C1 62963903 343388746 /nfs/dbraw/zinc/38/87/46/343388746.db2.gz CRBJHGQBKRQFJS-MRVPVSSYSA-N 2 0 157.261 -0.419 40 0 ABABRP C[NH+](C)[C@@H]1CCN(C(=O)C[NH3+])C1 62972127 343389289 /nfs/dbraw/zinc/38/92/89/343389289.db2.gz DVIPGCDBWFPIGN-SSDOTTSWSA-N 2 0 171.244 -0.892 40 0 ABABRP C[C@H]([NH3+])C(=O)N1CC[C@H]([NH+](C)C)C1 62972009 343389310 /nfs/dbraw/zinc/38/93/10/343389310.db2.gz CLGAHSYZQGFOHM-YUMQZZPRSA-N 2 0 185.271 -0.504 40 0 ABABRP C[C@H]([NH3+])C(=O)N1CC[C@@H]([NH+](C)C)C1 62972010 343389557 /nfs/dbraw/zinc/38/95/57/343389557.db2.gz CLGAHSYZQGFOHM-JGVFFNPUSA-N 2 0 185.271 -0.504 40 0 ABABRP C[NH+](C)[C@H]1CCN(C(=O)C[NH3+])C1 62972128 343389605 /nfs/dbraw/zinc/38/96/05/343389605.db2.gz DVIPGCDBWFPIGN-ZETCQYMHSA-N 2 0 171.244 -0.892 40 0 ABABRP CN(CC1CC[NH+](C)CC1)C(=O)C[NH3+] 63123883 343403082 /nfs/dbraw/zinc/40/30/82/343403082.db2.gz BLGKHDWOAUGAPK-UHFFFAOYSA-N 2 0 199.298 -0.255 40 0 ABABRP CNC(=O)[C@@H]([NH3+])CCCC[NH3+] 64876025 343407699 /nfs/dbraw/zinc/40/76/99/343407699.db2.gz PZVHMLQLXAUQGY-LURJTMIESA-N 2 0 159.233 -0.811 40 0 ABABRP CNC(=O)[C@H]([NH3+])CCCC[NH3+] 64876022 343407817 /nfs/dbraw/zinc/40/78/17/343407817.db2.gz PZVHMLQLXAUQGY-ZCFIWIBFSA-N 2 0 159.233 -0.811 40 0 ABABRP C[NH+](C)CCN1CCC[C@H]([NH3+])C1=O 70061970 343471354 /nfs/dbraw/zinc/47/13/54/343471354.db2.gz RBDAFFDAVKQVGA-QMMMGPOBSA-N 2 0 185.271 -0.502 40 0 ABABRP C[NH+](C)CCN1CCC[C@@H]([NH3+])C1=O 70061971 343471844 /nfs/dbraw/zinc/47/18/44/343471844.db2.gz RBDAFFDAVKQVGA-MRVPVSSYSA-N 2 0 185.271 -0.502 40 0 ABABRP CN(CC[NH3+])C[C@@H]1CC[N@H+](C)C1 70821550 343533849 /nfs/dbraw/zinc/53/38/49/343533849.db2.gz JAUKMEBVNCKLRC-SECBINFHSA-N 2 0 171.288 -0.171 40 0 ABABRP CN(CC[NH3+])C[C@H]1CC[N@H+](C)C1 70821549 343533863 /nfs/dbraw/zinc/53/38/63/343533863.db2.gz JAUKMEBVNCKLRC-VIFPVBQESA-N 2 0 171.288 -0.171 40 0 ABABRP C[C@H]([NH3+])C(=O)N(C)C[C@H]1CC[N@H+](C)C1 70822466 343533943 /nfs/dbraw/zinc/53/39/43/343533943.db2.gz ZZEYBLUAZAUVSM-IUCAKERBSA-N 2 0 199.298 -0.256 40 0 ABABRP CN(C[C@@H]1CC[N@H+](C)C1)C(=O)C[NH3+] 70822503 343533977 /nfs/dbraw/zinc/53/39/77/343533977.db2.gz 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NC(=[NH2+])NC1CC[NH2+]CC1 78160933 343581799 /nfs/dbraw/zinc/58/17/99/343581799.db2.gz KELDMBVKFKSJJO-UHFFFAOYSA-N 2 0 142.206 -0.779 40 0 ABABRP CN(C[C@@H]1CCC[N@H+](C)C1)C(=O)C[NH3+] 79406827 343587488 /nfs/dbraw/zinc/58/74/88/343587488.db2.gz XREDZAXVIXZFQG-SECBINFHSA-N 2 0 199.298 -0.255 40 0 ABABRP CN(C[C@@H]1CCCC[N@@H+]1C)C(=O)C[NH3+] 79406821 343587562 /nfs/dbraw/zinc/58/75/62/343587562.db2.gz GKJNUQYQTOCEDM-VIFPVBQESA-N 2 0 199.298 -0.112 40 0 ABABRP C[N@@H+]1CC[C@H](N(C(=O)C[NH3+])C2CC2)C1 79407009 343587572 /nfs/dbraw/zinc/58/75/72/343587572.db2.gz NIZQDYZYZYAHCD-VIFPVBQESA-N 2 0 197.282 -0.360 40 0 ABABRP C[C@H]([NH3+])C(=O)N(C)C[C@H]1CCC[N@@H+]1C 79407132 343587582 /nfs/dbraw/zinc/58/75/82/343587582.db2.gz VGXXHJUNNFSUOF-DTWKUNHWSA-N 2 0 199.298 -0.114 40 0 ABABRP C[NH+](C)[C@H]1CCCC[C@H]1NC(=O)C[NH3+] 79406798 343587596 /nfs/dbraw/zinc/58/75/96/343587596.db2.gz VELKGNOHWWALLJ-BDAKNGLRSA-N 2 0 199.298 -0.066 40 0 ABABRP C[NH+](C)C[C@H]1CC[N@H+](CCO)C1 79418435 343587614 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/nfs/dbraw/zinc/58/83/73/343588373.db2.gz XMSRNRJZDDJKBT-SECBINFHSA-N 2 0 197.282 -0.360 40 0 ABABRP C[NH+](C)C[C@@H]1CCN(CC[NH3+])C1 79418948 343588384 /nfs/dbraw/zinc/58/83/84/343588384.db2.gz QYBLNMULDUNRBR-VIFPVBQESA-N 2 0 171.288 -0.171 40 0 ABABRP C[N@H+](C1CC1)[C@H]1CCN(C(=O)C[NH3+])C1 79419355 343588432 /nfs/dbraw/zinc/58/84/32/343588432.db2.gz XMSRNRJZDDJKBT-VIFPVBQESA-N 2 0 197.282 -0.360 40 0 ABABRP C[NH+](C)[C@H]1CCCN(CC[NH3+])C1 79418957 343588471 /nfs/dbraw/zinc/58/84/71/343588471.db2.gz HVJQRDFTSFUPFY-VIFPVBQESA-N 2 0 171.288 -0.029 40 0 ABABRP C[NH+](C)[C@@H]1CCCN(C(=O)C[NH3+])C1 79419271 343588497 /nfs/dbraw/zinc/58/84/97/343588497.db2.gz NAJDPPAWFWDGSF-MRVPVSSYSA-N 2 0 185.271 -0.502 40 0 ABABRP C[NH+](C)C[C@@H]1CCCN(C(=O)C[NH3+])C1 79419288 343588601 /nfs/dbraw/zinc/58/86/01/343588601.db2.gz ZCLSRAXVNRYJRC-VIFPVBQESA-N 2 0 199.298 -0.255 40 0 ABABRP C[NH+](C)C[C@H]1CCN(C(=O)C[NH3+])C1 79419268 343588662 /nfs/dbraw/zinc/58/86/62/343588662.db2.gz GRIDBDHZRIIXDP-MRVPVSSYSA-N 2 0 185.271 -0.645 40 0 ABABRP CC(C)[N@H+](C)[C@H]1CCN(C(=O)C[NH3+])C1 79419302 343588673 /nfs/dbraw/zinc/58/86/73/343588673.db2.gz NTBWGSGXPIKNTM-VIFPVBQESA-N 2 0 199.298 -0.114 40 0 ABABRP C[C@H]([NH3+])C(=O)N1CC[C@@H](C[NH+](C)C)C1 79419387 343588681 /nfs/dbraw/zinc/58/86/81/343588681.db2.gz ZGWOWUHCTGKMJT-IUCAKERBSA-N 2 0 199.298 -0.256 40 0 ABABRP CN(CC[NH3+])C[C@H]1CCC[N@@H+]1C 79426384 343588715 /nfs/dbraw/zinc/58/87/15/343588715.db2.gz DHUFFUXVRXDCBE-SECBINFHSA-N 2 0 171.288 -0.029 40 0 ABABRP C[NH+](C)C[C@H]1CCCN(C(=O)C[NH3+])C1 79419291 343588725 /nfs/dbraw/zinc/58/87/25/343588725.db2.gz ZCLSRAXVNRYJRC-SECBINFHSA-N 2 0 199.298 -0.255 40 0 ABABRP CN(CC[NH3+])C[C@@H]1CCC[N@@H+]1C 79426388 343588730 /nfs/dbraw/zinc/58/87/30/343588730.db2.gz DHUFFUXVRXDCBE-VIFPVBQESA-N 2 0 171.288 -0.029 40 0 ABABRP C[C@H]1CN(CC[NH3+])CC[N@@H+]1C 79430456 343589210 /nfs/dbraw/zinc/58/92/10/343589210.db2.gz ORVDVFGDJMRENK-QMMMGPOBSA-N 2 0 157.261 -0.419 40 0 ABABRP C[C@H]1C[N@H+](C)CCN1CC[NH3+] 79430460 343589296 /nfs/dbraw/zinc/58/92/96/343589296.db2.gz KMMQSADPMLCCHG-QMMMGPOBSA-N 2 0 157.261 -0.419 40 0 ABABRP C[C@H](O)C[NH2+]C[C@@H]1CCC[NH2+]C1 87646378 343662653 /nfs/dbraw/zinc/66/26/53/343662653.db2.gz IHTBICDFHVYJGY-DTWKUNHWSA-N 2 0 172.272 -0.044 40 0 ABABRP C[C@H](O)C[NH2+]C[C@H]1CCC[NH2+]C1 87646382 343662859 /nfs/dbraw/zinc/66/28/59/343662859.db2.gz IHTBICDFHVYJGY-IUCAKERBSA-N 2 0 172.272 -0.044 40 0 ABABRP CN1CC[NH+](C[C@@H]2C[C@@H]2C[NH3+])CC1 96509441 343697381 /nfs/dbraw/zinc/69/73/81/343697381.db2.gz BYAUTGNPRZELQB-ZJUUUORDSA-N 2 0 183.299 -0.171 40 0 ABABRP CN1CC[NH+](C[C@H]2C[C@H]2C[NH3+])CC1 96509444 343697417 /nfs/dbraw/zinc/69/74/17/343697417.db2.gz BYAUTGNPRZELQB-VHSXEESVSA-N 2 0 183.299 -0.171 40 0 ABABRP CN1CC[NH+](C[C@H]2C[C@@H]2C[NH3+])CC1 96509442 343697433 /nfs/dbraw/zinc/69/74/33/343697433.db2.gz BYAUTGNPRZELQB-NXEZZACHSA-N 2 0 183.299 -0.171 40 0 ABABRP C[NH+](C)[C@H]1CC[C@H](NC(=O)C[NH3+])CC1 100178232 343712156 /nfs/dbraw/zinc/71/21/56/343712156.db2.gz SWDOGNIDYBROPS-DTORHVGOSA-N 2 0 199.298 -0.066 40 0 ABABRP C[NH+](C)[C@H]1CC[C@@H](NC(=O)C[NH3+])CC1 100202256 343712748 /nfs/dbraw/zinc/71/27/48/343712748.db2.gz SWDOGNIDYBROPS-KYZUINATSA-N 2 0 199.298 -0.066 40 0 ABABRP [NH3+][C@@H]1CC[C@@H]2C[NH2+]C[C@@H]21 101275932 343723634 /nfs/dbraw/zinc/72/36/34/343723634.db2.gz HGOQIVARGHXIRS-DSYKOEDSSA-N 2 0 126.203 -0.057 40 0 ABABRP [NH3+]CCC1C[NH2+]C1 129539239 343852310 /nfs/dbraw/zinc/85/23/10/343852310.db2.gz LMDKYZLASPVWHX-UHFFFAOYSA-N 2 0 100.165 -0.445 40 0 ABABRP C[N@@H+]1CCC[C@@](N)(C[NH3+])C1 134298660 343939084 /nfs/dbraw/zinc/93/90/84/343939084.db2.gz GUBBWXQRFXZEAA-SSDOTTSWSA-N 2 0 143.234 -0.632 40 0 ABABRP C[N@@H+]1CCC[C@](N)(C[NH3+])C1 134298636 343939351 /nfs/dbraw/zinc/93/93/51/343939351.db2.gz GUBBWXQRFXZEAA-ZETCQYMHSA-N 2 0 143.234 -0.632 40 0 ABABRP NC(=[NH2+])N1CC[C@@H](C[NH3+])C1 142730083 344014429 /nfs/dbraw/zinc/01/44/29/344014429.db2.gz BDMCYYVDQYLMOQ-YFKPBYRVSA-N 2 0 142.206 -0.840 40 0 ABABRP NC(=[NH2+])NC[C@H]1CCC[NH2+]C1 166522811 344284191 /nfs/dbraw/zinc/28/41/91/344284191.db2.gz CTOBRQADIQIKQI-LURJTMIESA-N 2 0 156.233 -0.531 40 0 ABABRP NC(=[NH2+])NC[C@@H]1CCC[NH2+]C1 166522689 344284207 /nfs/dbraw/zinc/28/42/07/344284207.db2.gz CTOBRQADIQIKQI-ZCFIWIBFSA-N 2 0 156.233 -0.531 40 0 ABABRP C[Si](C)(C[NH3+])C[NH3+] 195761118 344354891 /nfs/dbraw/zinc/35/48/91/344354891.db2.gz PQHFXTYXSVXABS-UHFFFAOYSA-N 2 0 118.256 -0.309 40 0 ABABRP C[N@@H+]1CCC[C@@H]([C@@H](C[NH3+])C(N)=O)C1 215229940 344387092 /nfs/dbraw/zinc/38/70/92/344387092.db2.gz CLNFGWDMGPRNIZ-HTQZYQBOSA-N 2 0 185.271 -0.612 40 0 ABABRP C[N@@H+]1CCC[C@H]([C@@H](C[NH3+])C(N)=O)C1 215229891 344387289 /nfs/dbraw/zinc/38/72/89/344387289.db2.gz CLNFGWDMGPRNIZ-JGVFFNPUSA-N 2 0 185.271 -0.612 40 0 ABABRP C[NH2+]C[C@@H]1CC[C@@H](C[NH2+]C)O1 222198303 344449725 /nfs/dbraw/zinc/44/97/25/344449725.db2.gz QKKJMUAJKPYERZ-YUMQZZPRSA-N 2 0 158.245 -0.027 40 0 ABABRP C[NH2+]C[C@@H]1CC[C@H](C[NH2+]C)O1 222198181 344449861 /nfs/dbraw/zinc/44/98/61/344449861.db2.gz QKKJMUAJKPYERZ-OCAPTIKFSA-N 2 0 158.245 -0.027 40 0 ABABRP C[NH2+]C[C@H]1CC[C@H](C[NH2+]C)O1 222198248 344449937 /nfs/dbraw/zinc/44/99/37/344449937.db2.gz QKKJMUAJKPYERZ-HTQZYQBOSA-N 2 0 158.245 -0.027 40 0 ABABRP NC(=[NH2+])NCC1CC[NH2+]CC1 256052328 344938762 /nfs/dbraw/zinc/93/87/62/344938762.db2.gz MWQNAMHQTHWSLV-UHFFFAOYSA-N 2 0 156.233 -0.531 40 0 ABABRP CN(C(N)=[NH2+])[C@H]1CCC[NH2+]C1 256053150 344938931 /nfs/dbraw/zinc/93/89/31/344938931.db2.gz QGDDBOYWJRWHAV-LURJTMIESA-N 2 0 156.233 -0.436 40 0 ABABRP CN(C(N)=[NH2+])[C@@H]1CCC[NH2+]C1 256053151 344938971 /nfs/dbraw/zinc/93/89/71/344938971.db2.gz QGDDBOYWJRWHAV-ZCFIWIBFSA-N 2 0 156.233 -0.436 40 0 ABABRP NC(=[NH2+])NC[C@H]1CCCC[NH2+]1 256054935 344939979 /nfs/dbraw/zinc/93/99/79/344939979.db2.gz YKTATPQJSNEWPX-ZCFIWIBFSA-N 2 0 156.233 -0.388 40 0 ABABRP NC(=[NH2+])NC[C@@H]1CCCC[NH2+]1 256054934 344940014 /nfs/dbraw/zinc/94/00/14/344940014.db2.gz YKTATPQJSNEWPX-LURJTMIESA-N 2 0 156.233 -0.388 40 0 ABABRP CN(C(N)=[NH2+])C1CC[NH2+]CC1 256054332 344940048 /nfs/dbraw/zinc/94/00/48/344940048.db2.gz VWSWESAUXNBEOI-UHFFFAOYSA-N 2 0 156.233 -0.436 40 0 ABABRP [NH3+][C@@H]1C[C@H](O)CC12CC[NH2+]CC2 584640495 346739328 /nfs/dbraw/zinc/73/93/28/346739328.db2.gz RHRIHRGUOOXBNZ-JGVFFNPUSA-N 2 0 170.256 -0.162 40 0 ABABRP CC(C)(O)C[NH2+]CCC[NH3+] 1705350 351296043 /nfs/dbraw/zinc/29/60/43/351296043.db2.gz YLSUSNDTRUGFRL-UHFFFAOYSA-N 2 0 146.234 -0.304 40 0 ABABRP CC(C)C[NH+]1CCN(C(=O)C[NH3+])CC1 2599571 351314019 /nfs/dbraw/zinc/31/40/19/351314019.db2.gz QFECRRKAOIRZFY-UHFFFAOYSA-N 2 0 199.298 -0.255 40 0 ABABRP C[C@@H]1C[NH2+]C[C@H]1C[NH3+] 4203698 351325697 /nfs/dbraw/zinc/32/56/97/351325697.db2.gz NMWWGQKXOXJVOE-PHDIDXHHSA-N 2 0 114.192 -0.199 40 0 ABABRP C[C@@H]1C[NH2+]C[C@@H]1C[NH3+] 4203696 351325766 /nfs/dbraw/zinc/32/57/66/351325766.db2.gz NMWWGQKXOXJVOE-RITPCOANSA-N 2 0 114.192 -0.199 40 0 ABABRP C[C@@H]1C[NH2+]CC[C@@H]1[NH3+] 26460170 351419313 /nfs/dbraw/zinc/41/93/13/351419313.db2.gz BCSXUVZTKVXBSD-RITPCOANSA-N 2 0 114.192 -0.057 40 0 in-vitro ABABRP C[C@@H]1C[NH2+]CC[C@H]1[NH3+] 26460183 351419400 /nfs/dbraw/zinc/41/94/00/351419400.db2.gz BCSXUVZTKVXBSD-PHDIDXHHSA-N 2 0 114.192 -0.057 40 0 in-vitro ABABRP CC(C)([NH3+])CN1CC[C@@H](O)C1 31829577 351423478 /nfs/dbraw/zinc/42/34/78/351423478.db2.gz NLVBPRKKANCZKT-SSDOTTSWSA-N 2 0 158.245 -0.210 40 0 ABABRP C[C@@H]1C[NH2+]C[C@@H]1[NH3+] 34329801 351439038 /nfs/dbraw/zinc/43/90/38/351439038.db2.gz SLTMFXXAJKCIPQ-UHNVWZDZSA-N 2 0 100.165 -0.447 40 0 ABABRP [NH3+]CC(=O)N1CC[N@@H+]2CCC[C@H]2C1 37812584 351473981 /nfs/dbraw/zinc/47/39/81/351473981.db2.gz GGKLHPRYONYOGB-QMMMGPOBSA-N 2 0 183.255 -0.748 40 0 ABABRP [NH3+]CC(=O)N1CC[N@@H+]2CCC[C@@H]2C1 37812583 351474184 /nfs/dbraw/zinc/47/41/84/351474184.db2.gz GGKLHPRYONYOGB-MRVPVSSYSA-N 2 0 183.255 -0.748 40 0 ABABRP CN(CC[NH3+])CCCO 39077969 351489112 /nfs/dbraw/zinc/48/91/12/351489112.db2.gz BGBRROYMRJIQFT-UHFFFAOYSA-N 2 0 132.207 -0.741 40 0 ABABRP C[C@H]([NH3+])C(=O)N1CC[N@@H+]2CCC[C@H]2C1 40457691 351508052 /nfs/dbraw/zinc/50/80/52/351508052.db2.gz CUUWCHUCALHCQB-IUCAKERBSA-N 2 0 197.282 -0.360 40 0 ABABRP CC(C)C[C@H]([NH3+])C(=O)NCC[NH3+] 40832354 351511891 /nfs/dbraw/zinc/51/18/91/351511891.db2.gz ULULSHHZIFTBQY-ZETCQYMHSA-N 2 0 173.260 -0.565 40 0 ABABRP CC(C)C[C@@H]([NH3+])C(=O)NCC[NH3+] 42372538 351520843 /nfs/dbraw/zinc/52/08/43/351520843.db2.gz ULULSHHZIFTBQY-SSDOTTSWSA-N 2 0 173.260 -0.565 40 0 ABABRP C[NH+](C)CCOc1nccnc1C[NH3+] 54378719 351572145 /nfs/dbraw/zinc/57/21/45/351572145.db2.gz FGDIYNSKXOURBL-UHFFFAOYSA-N 2 0 196.254 -0.124 40 0 ABABRP OCCN1CC[NH2+]CCSCC1 68606271 351595117 /nfs/dbraw/zinc/59/51/17/351595117.db2.gz NUMZSNQRJWRFKZ-UHFFFAOYSA-N 2 0 190.312 -0.383 40 0 ABABRP C[C@@H]1CN(C(=O)C[NH3+])CCN1C 79418605 351629505 /nfs/dbraw/zinc/62/95/05/351629505.db2.gz NROBNTOXUFQECS-SSDOTTSWSA-N 2 0 171.244 -0.892 40 0 ABABRP C[C@@H]1CN(C)CCN1C(=O)C[NH3+] 79418615 351629926 /nfs/dbraw/zinc/62/99/26/351629926.db2.gz UDFWHMDOZYLOEJ-SSDOTTSWSA-N 2 0 171.244 -0.892 40 0 ABABRP C[C@H]([NH3+])[C@@H]1CC[NH2+]C1 79872829 351629973 /nfs/dbraw/zinc/62/99/73/351629973.db2.gz KPIYLFUXCFFIFT-NTSWFWBYSA-N 2 0 114.192 -0.057 40 0 ABABRP C[C@@H]([NH3+])[C@@H]1CC[NH2+]C1 85399041 351653769 /nfs/dbraw/zinc/65/37/69/351653769.db2.gz KPIYLFUXCFFIFT-PHDIDXHHSA-N 2 0 114.192 -0.057 40 0 ABABRP C[C@H]([NH3+])[C@H]1CC[NH2+]C1 85399044 351654142 /nfs/dbraw/zinc/65/41/42/351654142.db2.gz KPIYLFUXCFFIFT-WDSKDSINSA-N 2 0 114.192 -0.057 40 0 ABABRP C[N@@H+]1CC[C@H]2[NH2+]C[C@H]2C1 90504884 351664854 /nfs/dbraw/zinc/66/48/54/351664854.db2.gz AWWQFCRPACWRGB-NKWVEPMBSA-N 2 0 126.203 -0.090 40 0 ABABRP CNC(=[NH2+])NC(=[NH2+])N(C)C 104619490 351714784 /nfs/dbraw/zinc/71/47/84/351714784.db2.gz WSOJDCMEOXQRIG-UHFFFAOYSA-N 2 0 143.194 -0.773 40 0 ABABRP CCS(=O)(=O)[C@@H]1CC1(C[NH3+])C[NH3+] 217967256 351789784 /nfs/dbraw/zinc/78/97/84/351789784.db2.gz 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40 0 ABABRP CNC(=O)[C@@H](C[NH3+])[C@H]1CCC[N@H+](C)C1 252496751 351839731 /nfs/dbraw/zinc/83/97/31/351839731.db2.gz PQWUELYYJQRPHZ-IUCAKERBSA-N 2 0 199.298 -0.351 40 0 ABABRP CNC(=O)[C@H](C[NH3+])[C@@H]1CCC[N@H+](C)C1 252496752 351840038 /nfs/dbraw/zinc/84/00/38/351840038.db2.gz PQWUELYYJQRPHZ-RKDXNWHRSA-N 2 0 199.298 -0.351 40 0 ABABRP CNC(=O)[C@H](C[NH3+])[C@H]1CCC[N@H+](C)C1 252496750 351840134 /nfs/dbraw/zinc/84/01/34/351840134.db2.gz PQWUELYYJQRPHZ-DTWKUNHWSA-N 2 0 199.298 -0.351 40 0 ABABRP CNC(=O)[C@@H](C[NH3+])[C@@H]1CCC[N@H+](C)C1 252496749 351840209 /nfs/dbraw/zinc/84/02/09/351840209.db2.gz PQWUELYYJQRPHZ-BDAKNGLRSA-N 2 0 199.298 -0.351 40 0 ABABRP C[N@@H+]1CC[C@H]2[NH2+]C[C@@H]2C1 20596536 573808036 /nfs/dbraw/zinc/80/80/36/573808036.db2.gz AWWQFCRPACWRGB-RNFRBKRXSA-N 2 0 126.203 -0.090 40 0 ABABRP C1C[C@H]2C[NH2+]C[C@@H]2C[NH2+]1 88243822 630750877 /nfs/dbraw/zinc/75/08/77/630750877.db2.gz JMWPSCUIQIMVQH-BQBZGAKWSA-N 2 0 126.203 -0.185 40 0 ABABRP [NH3+]CC1(CF)C[NH2+]C1 257859411 1224242590 /nfs/dbraw/zinc/24/25/90/1224242590.db2.gz UZLOBDAAJPWBJK-UHFFFAOYSA-N 2 0 118.155 -0.496 40 0 ABABRP [NH3+]CCCN1CCC[NH2+]C1 104554410 537954862 /nfs/dbraw/zinc/95/48/62/537954862.db2.gz UALJGQJRDAXYML-UHFFFAOYSA-N 2 0 143.234 -0.412 40 0 ABABRP C[NH+](C)CCN1CC[C@H]2[NH2+]CC[C@@H]21 306130829 538298137 /nfs/dbraw/zinc/29/81/37/538298137.db2.gz JQSMAGUFCPWTEC-ZJUUUORDSA-N 2 0 183.299 -0.016 40 0 ABABRP CN(C)C(=[NH2+])CC(N)=[NH2+] 96031499 571909695 /nfs/dbraw/zinc/90/96/95/571909695.db2.gz NFSLVSYMZVSPMX-UHFFFAOYSA-N 2 0 128.179 -0.149 40 0 in-vitro ABABRP C1C[C@@H]2C[NH2+]C[C@H]2C[NH2+]1 88243826 1169127560 /nfs/dbraw/zinc/12/75/60/1169127560.db2.gz JMWPSCUIQIMVQH-RNFRBKRXSA-N 2 0 126.203 -0.185 40 0 ABABRP CC(C)([NH3+])C1C[NH2+]C1 146375840 1169231741 /nfs/dbraw/zinc/23/17/41/1169231741.db2.gz WVCRBICCGUPXHL-UHFFFAOYSA-N 2 0 114.192 -0.057 40 0 ABABRP [NH3+]C/C=C\CC[NH3+] 150257594 1169254339 /nfs/dbraw/zinc/25/43/39/1169254339.db2.gz GZJWADCHAFPNLA-UPHRSURJSA-N 2 0 100.165 -0.150 40 0 ABABRP [NH3+]CC1(C(F)F)C[NH2+]C1 258567966 1169440330 /nfs/dbraw/zinc/44/03/30/1169440330.db2.gz RJMPWRZIXFPELC-UHFFFAOYSA-N 2 0 136.145 -0.200 40 0 ABABRP c1cc[n+](CC[n+]2ccccn2)nc1 1564326 571775829 /nfs/dbraw/zinc/77/58/29/571775829.db2.gz LZIZHGZIUMDYLY-UHFFFAOYSA-N 2 0 188.234 -0.248 40 0 ABABRP CC(C)[C@@H]([NH3+])C(=O)N[C@H]1CC[N@H+](C)C1 42549043 571868039 /nfs/dbraw/zinc/86/80/39/571868039.db2.gz QJXIBASHGKHCKI-DTWKUNHWSA-N 2 0 199.298 -0.210 40 0 ABABRP Cc1ncn(C[C@@H]([NH3+])C(N)=O)c1C 51928154 572985730 /nfs/dbraw/zinc/98/57/30/572985730.db2.gz ZAUVBRGYWYDOPG-SSDOTTSWSA-N 2 0 182.227 -0.687 40 0 ABABRP Cc1ncn(C[C@H]([NH3+])C(N)=O)c1C 51928153 572986383 /nfs/dbraw/zinc/98/63/83/572986383.db2.gz ZAUVBRGYWYDOPG-ZETCQYMHSA-N 2 0 182.227 -0.687 40 0 ABABRP NC(=[NH2+])N1CC[C@H](C[NH3+])C1 146792509 486953319 /nfs/dbraw/zinc/95/33/19/486953319.db2.gz BDMCYYVDQYLMOQ-RXMQYKEDSA-N 2 0 142.206 -0.840 40 0 ABABRP