smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCNC(=O)C[NH2+][C@H]1C[C@@H]([NH3+])C1(C)C 405217735 582490542 /nfs/dbraw/zinc/49/05/42/582490542.db2.gz LAVPWPWLTRGMQI-SFYZADRCSA-N 2 1 199.298 -0.162 20 0 ABADMP C[C@H]([NH2+][C@@H]1C[C@@H]([NH3+])C1(C)C)C(N)=O 405281520 582490571 /nfs/dbraw/zinc/49/05/71/582490571.db2.gz CEYQTRBLVGKGFP-RRKCRQDMSA-N 2 1 185.271 -0.424 20 0 ABADMP CCNC(=O)C[NH2+][C@@H]1C[C@@H]([NH3+])C1(C)C 405217733 582490585 /nfs/dbraw/zinc/49/05/85/582490585.db2.gz LAVPWPWLTRGMQI-HTQZYQBOSA-N 2 1 199.298 -0.162 20 0 ABADMP C[C@H]([NH2+][C@H]1C[C@@H]([NH3+])C1(C)C)C(N)=O 405281521 582490655 /nfs/dbraw/zinc/49/06/55/582490655.db2.gz CEYQTRBLVGKGFP-XVMARJQXSA-N 2 1 185.271 -0.424 20 0 ABADMP C[C@H]([NH2+][C@@H]1C[C@H]([NH3+])C1(C)C)C(N)=O 405281519 582490856 /nfs/dbraw/zinc/49/08/56/582490856.db2.gz CEYQTRBLVGKGFP-LYFYHCNISA-N 2 1 185.271 -0.424 20 0 ABADMP C[C@H]([NH2+][C@H]1C[C@H]([NH3+])C1(C)C)C(N)=O 405281518 582490901 /nfs/dbraw/zinc/49/09/01/582490901.db2.gz CEYQTRBLVGKGFP-ACZMJKKPSA-N 2 1 185.271 -0.424 20 0 ABADMP CCNC(=O)C[NH2+][C@H]1C[C@H]([NH3+])C1(C)C 405217736 582490960 /nfs/dbraw/zinc/49/09/60/582490960.db2.gz LAVPWPWLTRGMQI-YUMQZZPRSA-N 2 1 199.298 -0.162 20 0 ABADMP CCNC(=O)C[NH2+][C@@H]1C[C@H]([NH3+])C1(C)C 405217734 582491037 /nfs/dbraw/zinc/49/10/37/582491037.db2.gz LAVPWPWLTRGMQI-JGVFFNPUSA-N 2 1 199.298 -0.162 20 0 ABADMP C[C@@H]1[NH2+]CCC[C@H]1[NH2+]CCCON 902417396 582603293 /nfs/dbraw/zinc/60/32/93/582603293.db2.gz YPYXOBRPVDGFEN-DTWKUNHWSA-N 2 1 187.287 -0.003 20 0 ABADMP C[C@H]1[NH2+]CCC[C@H]1[NH2+]CCCON 902417688 582603445 /nfs/dbraw/zinc/60/34/45/582603445.db2.gz YPYXOBRPVDGFEN-RKDXNWHRSA-N 2 1 187.287 -0.003 20 0 ABADMP C[C@@H]1[NH2+]CCC[C@@H]1[NH2+]CCCON 902417687 582603701 /nfs/dbraw/zinc/60/37/01/582603701.db2.gz YPYXOBRPVDGFEN-IUCAKERBSA-N 2 1 187.287 -0.003 20 0 ABADMP C[C@H]1[NH2+]CCC[C@@H]1[NH2+]CCCON 902417394 582603960 /nfs/dbraw/zinc/60/39/60/582603960.db2.gz YPYXOBRPVDGFEN-BDAKNGLRSA-N 2 1 187.287 -0.003 20 0 ABADMP NOCCC[NH2+][C@H]1CC[NH2+]C1 902414990 582605150 /nfs/dbraw/zinc/60/51/50/582605150.db2.gz IUTSQWKXJDPGAI-ZETCQYMHSA-N 2 1 159.233 -0.782 20 0 ABADMP NOCCC[NH2+][C@@H]1CC[NH2+]C1 902414989 582605277 /nfs/dbraw/zinc/60/52/77/582605277.db2.gz IUTSQWKXJDPGAI-SSDOTTSWSA-N 2 1 159.233 -0.782 20 0 ABADMP C[NH+]1CCC([NH2+]CCCON)CC1 902434842 582605342 /nfs/dbraw/zinc/60/53/42/582605342.db2.gz ZYGMMJNHRNJQCS-UHFFFAOYSA-N 2 1 187.287 -0.049 20 0 ABADMP [NH3+]CCOCC[N@H+]1CCC[C@H]1CO 903453987 582624877 /nfs/dbraw/zinc/62/48/77/582624877.db2.gz QSZPWHIHUWGHCJ-VIFPVBQESA-N 2 1 188.271 -0.582 20 0 ABADMP [NH3+]CCOCC[N@H+]1CCC[C@@H]1CO 903491009 582625805 /nfs/dbraw/zinc/62/58/05/582625805.db2.gz QSZPWHIHUWGHCJ-SECBINFHSA-N 2 1 188.271 -0.582 20 0 ABADMP CCNCC[NH2+]C1CC(C[NH3+])C1 904354408 582635549 /nfs/dbraw/zinc/63/55/49/582635549.db2.gz XLUOLJYKHHDZKK-UHFFFAOYSA-N 2 1 171.288 -0.077 20 0 ABADMP CC[NH2+]CC[NH2+]C1CC(C[NH3+])C1 904354408 582635554 /nfs/dbraw/zinc/63/55/54/582635554.db2.gz XLUOLJYKHHDZKK-UHFFFAOYSA-N 3 1 171.288 -0.077 20 0 ABADMP [NH3+]CC1CC(NCC(F)(F)C[NH3+])C1 904355397 582636366 /nfs/dbraw/zinc/63/63/66/582636366.db2.gz NBQFCXSAOYIYKR-UHFFFAOYSA-N 2 1 193.241 -0.093 20 0 ABADMP CNC[C@@H](C)[NH2+]C1CC(C[NH3+])C1 904378547 582636681 /nfs/dbraw/zinc/63/66/81/582636681.db2.gz FODPFILBCAZZPQ-AFPNSQJFSA-N 2 1 171.288 -0.079 20 0 ABADMP C[NH2+]C[C@@H](C)[NH2+]C1CC(C[NH3+])C1 904378547 582636683 /nfs/dbraw/zinc/63/66/83/582636683.db2.gz FODPFILBCAZZPQ-AFPNSQJFSA-N 3 1 171.288 -0.079 20 0 ABADMP CNC[C@H](C)[NH2+]C1CC(C[NH3+])C1 904378548 582637196 /nfs/dbraw/zinc/63/71/96/582637196.db2.gz FODPFILBCAZZPQ-UEJVZZJDSA-N 2 1 171.288 -0.079 20 0 ABADMP C[NH2+]C[C@H](C)[NH2+]C1CC(C[NH3+])C1 904378548 582637200 /nfs/dbraw/zinc/63/72/00/582637200.db2.gz FODPFILBCAZZPQ-UEJVZZJDSA-N 3 1 171.288 -0.079 20 0 ABADMP NOCCC[NH2+][C@@H]1CCC[NH2+]C1 904456007 582639362 /nfs/dbraw/zinc/63/93/62/582639362.db2.gz CASYLNOCFCVDJP-MRVPVSSYSA-N 2 1 173.260 -0.392 20 0 ABADMP NOCCC[NH2+][C@H]1CCC[NH2+]C1 904456023 582639530 /nfs/dbraw/zinc/63/95/30/582639530.db2.gz CASYLNOCFCVDJP-QMMMGPOBSA-N 2 1 173.260 -0.392 20 0 ABADMP C[C@@H]1CCC[N@H+]1CCNC(=O)C[NH3+] 906092555 582654639 /nfs/dbraw/zinc/65/46/39/582654639.db2.gz ROGOTPZEEGBGAX-MRVPVSSYSA-N 2 1 185.271 -0.454 20 0 ABADMP C[C@H]1CCC[N@H+]1CCNC(=O)C[NH3+] 906092556 582654715 /nfs/dbraw/zinc/65/47/15/582654715.db2.gz ROGOTPZEEGBGAX-QMMMGPOBSA-N 2 1 185.271 -0.454 20 0 ABADMP Cn1cncc1C[NH2+][C@H]1C[C@H]([NH3+])C1 906516290 582656185 /nfs/dbraw/zinc/65/61/85/582656185.db2.gz BAWIPPKAUATFTD-ZKCHVHJHSA-N 2 1 180.255 -0.001 20 0 ABADMP C[C@@H]([NH3+])CNC(=O)[C@@H]1CSC[NH2+]1 306969656 582691479 /nfs/dbraw/zinc/69/14/79/582691479.db2.gz SLTLFPWBQVMYQY-RITPCOANSA-N 2 1 189.284 -0.888 20 0 ABADMP C[C@H]([NH3+])CNC(=O)[C@@H]1CSC[NH2+]1 306969658 582691537 /nfs/dbraw/zinc/69/15/37/582691537.db2.gz SLTLFPWBQVMYQY-WDSKDSINSA-N 2 1 189.284 -0.888 20 0 ABADMP C[C@@H](C[NH3+])[NH2+]CC1CC[NH2+]CC1 843126712 582941589 /nfs/dbraw/zinc/94/15/89/582941589.db2.gz VMYUAPKYMVNIDP-QMMMGPOBSA-N 3 1 171.288 -0.077 20 0 ABADMP [NH3+]CC(F)(F)CNC[C@@H]1CCC[NH2+]1 843125546 583132053 /nfs/dbraw/zinc/13/20/53/583132053.db2.gz BRAFAIRKCGDSOG-ZETCQYMHSA-N 2 1 193.241 -0.078 20 0 ABADMP COc1c(N[C@@H](C)C[NH3+])nc[nH+]c1N 853015971 583214906 /nfs/dbraw/zinc/21/49/06/583214906.db2.gz IYINQSAZRVSULY-YFKPBYRVSA-N 2 1 197.242 -0.174 20 0 ABADMP Cc1[nH+]ccn1CC(=O)N[C@@H](C)C[NH3+] 876829979 583388585 /nfs/dbraw/zinc/38/85/85/583388585.db2.gz WSVDTKPPOZKFJD-ZETCQYMHSA-N 2 1 196.254 -0.345 20 0 ABADMP CC[C@H](C(N)=O)[N@@H+]1CCC[C@@H](C[NH3+])C1 216192640 583483139 /nfs/dbraw/zinc/48/31/39/583483139.db2.gz IVGFIVHYAGMILK-DTWKUNHWSA-N 2 1 199.298 -0.079 20 0 ABADMP CC[C@H](C(N)=O)[N@H+]1CCC[C@@H](C[NH3+])C1 216192640 583483140 /nfs/dbraw/zinc/48/31/40/583483140.db2.gz IVGFIVHYAGMILK-DTWKUNHWSA-N 2 1 199.298 -0.079 20 0 ABADMP CC[C@@H](C(N)=O)[N@@H+]1CCC[C@@H](C[NH3+])C1 216192690 583483593 /nfs/dbraw/zinc/48/35/93/583483593.db2.gz IVGFIVHYAGMILK-IUCAKERBSA-N 2 1 199.298 -0.079 20 0 ABADMP CC[C@@H](C(N)=O)[N@H+]1CCC[C@@H](C[NH3+])C1 216192690 583483596 /nfs/dbraw/zinc/48/35/96/583483596.db2.gz IVGFIVHYAGMILK-IUCAKERBSA-N 2 1 199.298 -0.079 20 0 ABADMP C[C@H](C(N)=O)[N@@H+]1CCC[C@@H](C[NH3+])C1 217556663 583489710 /nfs/dbraw/zinc/48/97/10/583489710.db2.gz VJHJJACGXMDQJG-SFYZADRCSA-N 2 1 185.271 -0.469 20 0 ABADMP C[C@H](C(N)=O)[N@H+]1CCC[C@@H](C[NH3+])C1 217556663 583489711 /nfs/dbraw/zinc/48/97/11/583489711.db2.gz VJHJJACGXMDQJG-SFYZADRCSA-N 2 1 185.271 -0.469 20 0 ABADMP CC(C)([NH2+]CCN)C(=O)N1CCCC1 886858190 583503051 /nfs/dbraw/zinc/50/30/51/583503051.db2.gz QHOMDCIXCOZDSF-UHFFFAOYSA-N 2 1 199.298 -0.064 20 0 ABADMP OCC[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 78676385 490024873 /nfs/dbraw/zinc/02/48/73/490024873.db2.gz AHCIDZDXEZJNJK-OCAPTIKFSA-N 2 1 156.229 -0.870 20 0 ABADMP CNC(=O)C[NH2+][C@H]1C[C@@H]([NH3+])C1(C)C 405305074 490149219 /nfs/dbraw/zinc/14/92/19/490149219.db2.gz WKXQEBBFJKMUNW-RQJHMYQMSA-N 2 1 185.271 -0.552 20 0 ABADMP CN(C)C(=O)C[NH2+][C@@H]1C[C@H]([NH3+])C1(C)C 405339496 490149410 /nfs/dbraw/zinc/14/94/10/490149410.db2.gz BXYRRCJMVIWHJW-JGVFFNPUSA-N 2 1 199.298 -0.210 20 0 ABADMP CNC(=O)C[NH2+][C@@H]1C[C@H]([NH3+])C1(C)C 405305068 490149425 /nfs/dbraw/zinc/14/94/25/490149425.db2.gz WKXQEBBFJKMUNW-NKWVEPMBSA-N 2 1 185.271 -0.552 20 0 ABADMP CNC(=O)C[NH2+][C@@H]1C[C@@H]([NH3+])C1(C)C 405305071 490149440 /nfs/dbraw/zinc/14/94/40/490149440.db2.gz WKXQEBBFJKMUNW-RNFRBKRXSA-N 2 1 185.271 -0.552 20 0 ABADMP CN(C)C(=O)C[NH2+][C@@H]1C[C@@H]([NH3+])C1(C)C 405339492 490149476 /nfs/dbraw/zinc/14/94/76/490149476.db2.gz BXYRRCJMVIWHJW-HTQZYQBOSA-N 2 1 199.298 -0.210 20 0 ABADMP CNC(=O)C[NH2+][C@H]1C[C@H]([NH3+])C1(C)C 405305066 490150155 /nfs/dbraw/zinc/15/01/55/490150155.db2.gz WKXQEBBFJKMUNW-BQBZGAKWSA-N 2 1 185.271 -0.552 20 0 ABADMP C[NH+](C)CCNC(=O)[C@@H]1CCC[N@H+]1C 82303086 491022024 /nfs/dbraw/zinc/02/20/24/491022024.db2.gz RGSMQGZCBQLKHT-VIFPVBQESA-N 2 1 199.298 -0.242 20 0 ABADMP C[NH+](C)CCNC(=O)[C@H]1CCC[N@H+]1C 82303084 491022036 /nfs/dbraw/zinc/02/20/36/491022036.db2.gz RGSMQGZCBQLKHT-SECBINFHSA-N 2 1 199.298 -0.242 20 0 ABADMP C1C[C@@H]([N@H+]2C[C@@H]3C[NH2+]C[C@@H]3C2)CO1 85282258 491027465 /nfs/dbraw/zinc/02/74/65/491027465.db2.gz BPWHYAMHEJHCLG-KXUCPTDWSA-N 2 1 182.267 -0.074 20 0 ABADMP C1C[C@H]([N@H+]2C[C@@H]3C[NH2+]C[C@@H]3C2)CO1 85282259 491027576 /nfs/dbraw/zinc/02/75/76/491027576.db2.gz BPWHYAMHEJHCLG-AEJSXWLSSA-N 2 1 182.267 -0.074 20 0 ABADMP C[C@H](O)C[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 85283286 491027585 /nfs/dbraw/zinc/02/75/85/491027585.db2.gz NJGBWECZJFRKLA-XHNCKOQMSA-N 2 1 170.256 -0.482 20 0 ABADMP C[C@@H](O)C[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 85283288 491027589 /nfs/dbraw/zinc/02/75/89/491027589.db2.gz NJGBWECZJFRKLA-HLTSFMKQSA-N 2 1 170.256 -0.482 20 0 ABADMP CC(C)OCC[N@H+](C)C[C@@H](O)C[NH3+] 87976873 491032452 /nfs/dbraw/zinc/03/24/52/491032452.db2.gz GXCCMWUKIWRNNI-VIFPVBQESA-N 2 1 190.287 -0.337 20 0 ABADMP CC(C)OCC[N@@H+](C)C[C@@H](O)C[NH3+] 87976873 491032453 /nfs/dbraw/zinc/03/24/53/491032453.db2.gz GXCCMWUKIWRNNI-VIFPVBQESA-N 2 1 190.287 -0.337 20 0 ABADMP CCOCC[N@H+](C)C[C@@H](O)C[NH3+] 87976859 491032485 /nfs/dbraw/zinc/03/24/85/491032485.db2.gz CVRORFVEMPRJQP-QMMMGPOBSA-N 2 1 176.260 -0.726 20 0 ABADMP CCOCC[N@@H+](C)C[C@@H](O)C[NH3+] 87976859 491032486 /nfs/dbraw/zinc/03/24/86/491032486.db2.gz CVRORFVEMPRJQP-QMMMGPOBSA-N 2 1 176.260 -0.726 20 0 ABADMP CC(C)OCC[N@H+](C)C[C@H](O)C[NH3+] 87976872 491032499 /nfs/dbraw/zinc/03/24/99/491032499.db2.gz GXCCMWUKIWRNNI-SECBINFHSA-N 2 1 190.287 -0.337 20 0 ABADMP CC(C)OCC[N@@H+](C)C[C@H](O)C[NH3+] 87976872 491032500 /nfs/dbraw/zinc/03/25/00/491032500.db2.gz GXCCMWUKIWRNNI-SECBINFHSA-N 2 1 190.287 -0.337 20 0 ABADMP CCOCC[N@H+](C)C[C@H](O)C[NH3+] 87976858 491032521 /nfs/dbraw/zinc/03/25/21/491032521.db2.gz CVRORFVEMPRJQP-MRVPVSSYSA-N 2 1 176.260 -0.726 20 0 ABADMP CCOCC[N@@H+](C)C[C@H](O)C[NH3+] 87976858 491032522 /nfs/dbraw/zinc/03/25/22/491032522.db2.gz CVRORFVEMPRJQP-MRVPVSSYSA-N 2 1 176.260 -0.726 20 0 ABADMP C[C@@H](C(N)=O)[N@@H+]1CC[C@@](C)(C[NH3+])C1 306168600 491046166 /nfs/dbraw/zinc/04/61/66/491046166.db2.gz CMJDOVIFZLJUSE-CBAPKCEASA-N 2 1 185.271 -0.469 20 0 ABADMP C[C@@H](C(N)=O)[N@H+]1CC[C@@](C)(C[NH3+])C1 306168600 491046167 /nfs/dbraw/zinc/04/61/67/491046167.db2.gz CMJDOVIFZLJUSE-CBAPKCEASA-N 2 1 185.271 -0.469 20 0 ABADMP C[C@H](C(N)=O)[N@@H+]1CC[C@](C)(C[NH3+])C1 306168621 491046173 /nfs/dbraw/zinc/04/61/73/491046173.db2.gz CMJDOVIFZLJUSE-VXNVDRBHSA-N 2 1 185.271 -0.469 20 0 ABADMP C[C@H](C(N)=O)[N@H+]1CC[C@](C)(C[NH3+])C1 306168621 491046174 /nfs/dbraw/zinc/04/61/74/491046174.db2.gz CMJDOVIFZLJUSE-VXNVDRBHSA-N 2 1 185.271 -0.469 20 0 ABADMP C[C@H](C(N)=O)[N@@H+]1CC[C@@](C)(C[NH3+])C1 306168590 491046192 /nfs/dbraw/zinc/04/61/92/491046192.db2.gz CMJDOVIFZLJUSE-APPZFPTMSA-N 2 1 185.271 -0.469 20 0 ABADMP C[C@H](C(N)=O)[N@H+]1CC[C@@](C)(C[NH3+])C1 306168590 491046193 /nfs/dbraw/zinc/04/61/93/491046193.db2.gz CMJDOVIFZLJUSE-APPZFPTMSA-N 2 1 185.271 -0.469 20 0 ABADMP C[C@@H](C(N)=O)[N@@H+]1CC[C@](C)(C[NH3+])C1 306168610 491046205 /nfs/dbraw/zinc/04/62/05/491046205.db2.gz CMJDOVIFZLJUSE-IONNQARKSA-N 2 1 185.271 -0.469 20 0 ABADMP C[C@@H](C(N)=O)[N@H+]1CC[C@](C)(C[NH3+])C1 306168610 491046206 /nfs/dbraw/zinc/04/62/06/491046206.db2.gz CMJDOVIFZLJUSE-IONNQARKSA-N 2 1 185.271 -0.469 20 0 ABADMP C[C@H](C[NH3+])NC(=O)[C@H]1CSC[NH2+]1 306227635 491046920 /nfs/dbraw/zinc/04/69/20/491046920.db2.gz GXCLGYGCUMFTQY-PHDIDXHHSA-N 2 1 189.284 -0.888 20 0 ABADMP C[C@H](C[NH3+])NC(=O)[C@@H]1CSC[NH2+]1 306227636 491046982 /nfs/dbraw/zinc/04/69/82/491046982.db2.gz GXCLGYGCUMFTQY-RITPCOANSA-N 2 1 189.284 -0.888 20 0 ABADMP CC[C@H](C(N)=O)[N@@H+]1CC[C@@](C)(C[NH3+])C1 308489806 491107326 /nfs/dbraw/zinc/10/73/26/491107326.db2.gz PVUNWUOAXBTDJG-SCZZXKLOSA-N 2 1 199.298 -0.079 20 0 ABADMP CC[C@H](C(N)=O)[N@H+]1CC[C@@](C)(C[NH3+])C1 308489806 491107327 /nfs/dbraw/zinc/10/73/27/491107327.db2.gz PVUNWUOAXBTDJG-SCZZXKLOSA-N 2 1 199.298 -0.079 20 0 ABADMP CC[C@@H](C(N)=O)[N@@H+]1CC[C@@](C)(C[NH3+])C1 308489808 491107357 /nfs/dbraw/zinc/10/73/57/491107357.db2.gz PVUNWUOAXBTDJG-WPRPVWTQSA-N 2 1 199.298 -0.079 20 0 ABADMP CC[C@@H](C(N)=O)[N@H+]1CC[C@@](C)(C[NH3+])C1 308489808 491107358 /nfs/dbraw/zinc/10/73/58/491107358.db2.gz PVUNWUOAXBTDJG-WPRPVWTQSA-N 2 1 199.298 -0.079 20 0 ABADMP CC[C@@H](C(N)=O)[N@@H+]1CC[C@](C)(C[NH3+])C1 308489807 491107376 /nfs/dbraw/zinc/10/73/76/491107376.db2.gz PVUNWUOAXBTDJG-WCBMZHEXSA-N 2 1 199.298 -0.079 20 0 ABADMP CC[C@@H](C(N)=O)[N@H+]1CC[C@](C)(C[NH3+])C1 308489807 491107377 /nfs/dbraw/zinc/10/73/77/491107377.db2.gz PVUNWUOAXBTDJG-WCBMZHEXSA-N 2 1 199.298 -0.079 20 0 ABADMP CC[C@H](C(N)=O)[N@@H+]1CC[C@](C)(C[NH3+])C1 308489805 491107394 /nfs/dbraw/zinc/10/73/94/491107394.db2.gz PVUNWUOAXBTDJG-PSASIEDQSA-N 2 1 199.298 -0.079 20 0 ABADMP CC[C@H](C(N)=O)[N@H+]1CC[C@](C)(C[NH3+])C1 308489805 491107395 /nfs/dbraw/zinc/10/73/95/491107395.db2.gz PVUNWUOAXBTDJG-PSASIEDQSA-N 2 1 199.298 -0.079 20 0 ABADMP C[C@@H]1CC[N@@H+](CCNC(=O)C[NH3+])C1 380141644 491119364 /nfs/dbraw/zinc/11/93/64/491119364.db2.gz VUBQVXAEYXUTJY-MRVPVSSYSA-N 2 1 185.271 -0.597 20 0 ABADMP C[C@H]1CC[N@@H+](CCNC(=O)C[NH3+])C1 380141655 491119371 /nfs/dbraw/zinc/11/93/71/491119371.db2.gz VUBQVXAEYXUTJY-QMMMGPOBSA-N 2 1 185.271 -0.597 20 0 ABADMP CC[NH+]1CCN(C(=O)[C@H]2C[C@H]2[NH3+])CC1 50456434 1188768154 /nfs/dbraw/zinc/76/81/54/1188768154.db2.gz DTFHRFKUKRTRJB-DTWKUNHWSA-N 2 1 197.282 -0.502 20 0 ABADMP C[C@H](C(N)=O)[N@@H+]1CC[C@H](C[NH3+])C1 50249210 1188768282 /nfs/dbraw/zinc/76/82/82/1188768282.db2.gz RWIFZCBNSOEDMM-RNFRBKRXSA-N 2 1 171.244 -0.859 20 0 ABADMP C[C@H](C(N)=O)[N@H+]1CC[C@H](C[NH3+])C1 50249210 1188768284 /nfs/dbraw/zinc/76/82/84/1188768284.db2.gz RWIFZCBNSOEDMM-RNFRBKRXSA-N 2 1 171.244 -0.859 20 0 ABADMP C[C@H](C(N)=O)[N@@H+]1C[C@H]2CC[NH2+]C[C@H]2C1 306505572 1188798943 /nfs/dbraw/zinc/79/89/43/1188798943.db2.gz FMVIWEJDJRIFEH-HLTSFMKQSA-N 2 1 197.282 -0.599 20 0 ABADMP C[C@H](C(N)=O)[N@H+]1C[C@H]2CC[NH2+]C[C@H]2C1 306505572 1188798946 /nfs/dbraw/zinc/79/89/46/1188798946.db2.gz FMVIWEJDJRIFEH-HLTSFMKQSA-N 2 1 197.282 -0.599 20 0 ABADMP C[NH2+]CCC[N@H+](C)CCn1cnnc1 309546756 1188813466 /nfs/dbraw/zinc/81/34/66/1188813466.db2.gz BWQTUJAAEIGFSC-UHFFFAOYSA-N 2 1 197.286 -0.181 20 0 ABADMP C[NH2+]CCC[N@@H+](C)CCn1cnnc1 309546756 1188813469 /nfs/dbraw/zinc/81/34/69/1188813469.db2.gz BWQTUJAAEIGFSC-UHFFFAOYSA-N 2 1 197.286 -0.181 20 0 ABADMP C[C@H](O)[C@H](C)[N@@H+](C)C[C@@H](O)C[NH3+] 388390318 1188819950 /nfs/dbraw/zinc/81/99/50/1188819950.db2.gz BNYNJSXVMKUNAS-FXQIFTODSA-N 2 1 176.260 -0.993 20 0 ABADMP C[C@H](O)[C@@H](C)[N@@H+](C)C[C@H](O)C[NH3+] 388390324 1188820107 /nfs/dbraw/zinc/82/01/07/1188820107.db2.gz BNYNJSXVMKUNAS-GJMOJQLCSA-N 2 1 176.260 -0.993 20 0 ABADMP CCC[N@@H+](C)CC(=O)N[C@H]1C[C@H]([NH3+])C1 1343616532 1188840450 /nfs/dbraw/zinc/84/04/50/1188840450.db2.gz AFTFIWYUKDYWLA-KYZUINATSA-N 2 1 199.298 -0.066 20 0 ABADMP C[C@@H]1C[NH2+]C[C@H]1C[NH2+]C1(C(N)=O)CC1 1579459788 1188846041 /nfs/dbraw/zinc/84/60/41/1188846041.db2.gz XJLKFCKPFZBZLS-SFYZADRCSA-N 2 1 197.282 -0.551 20 0 ABADMP CC[C@@H](C(N)=O)[N@@H+]1CCC[C@H](C[NH3+])C1 61677718 697624112 /nfs/dbraw/zinc/62/41/12/697624112.db2.gz IVGFIVHYAGMILK-BDAKNGLRSA-N 2 1 199.298 -0.079 20 0 ABADMP CC[C@@H](C(N)=O)[N@H+]1CCC[C@H](C[NH3+])C1 61677718 697624116 /nfs/dbraw/zinc/62/41/16/697624116.db2.gz IVGFIVHYAGMILK-BDAKNGLRSA-N 2 1 199.298 -0.079 20 0 ABADMP CC[C@H](C(N)=O)[N@@H+]1CCC[C@H](C[NH3+])C1 61677719 697624174 /nfs/dbraw/zinc/62/41/74/697624174.db2.gz IVGFIVHYAGMILK-RKDXNWHRSA-N 2 1 199.298 -0.079 20 0 ABADMP CC[C@H](C(N)=O)[N@H+]1CCC[C@H](C[NH3+])C1 61677719 697624176 /nfs/dbraw/zinc/62/41/76/697624176.db2.gz IVGFIVHYAGMILK-RKDXNWHRSA-N 2 1 199.298 -0.079 20 0 ABADMP COC[C@H](O)C[N@@H+]1CCC[C@@H]1C[NH3+] 168925063 697677351 /nfs/dbraw/zinc/67/73/51/697677351.db2.gz ZCXTYXPFZAIFNS-RKDXNWHRSA-N 2 1 188.271 -0.583 20 0 ABADMP COC[C@H](O)C[N@H+]1CCC[C@@H]1C[NH3+] 168925063 697677354 /nfs/dbraw/zinc/67/73/54/697677354.db2.gz ZCXTYXPFZAIFNS-RKDXNWHRSA-N 2 1 188.271 -0.583 20 0 ABADMP C[NH2+]C[C@@H]1CC[N@@H+](C[C@@H](C)O)C1 221300859 697686505 /nfs/dbraw/zinc/68/65/05/697686505.db2.gz YAHNFMIQUDGCQS-BDAKNGLRSA-N 2 1 172.272 -0.092 20 0 ABADMP CC[NH2+]CC(=O)NC[C@H]1CCC[N@H+]1C 226394324 697692298 /nfs/dbraw/zinc/69/22/98/697692298.db2.gz IWVVLGZHQGWLDA-SECBINFHSA-N 2 1 199.298 -0.194 20 0 ABADMP CCOC[C@@H](O)C[N@@H+](C)CCC[NH3+] 227747801 697698071 /nfs/dbraw/zinc/69/80/71/697698071.db2.gz KLPPMTNTDISVEX-VIFPVBQESA-N 2 1 190.287 -0.336 20 0 ABADMP C[C@@H](CNC1=[NH+]CCN1C)[NH+](C)C 306148934 697721721 /nfs/dbraw/zinc/72/17/21/697721721.db2.gz DAZUGRXBEBTVCV-QMMMGPOBSA-N 2 1 184.287 -0.173 20 0 ABADMP C[N@H+]1CC[C@@H]2C[NH+](CCO)C[C@@H]2C1 306149152 697721765 /nfs/dbraw/zinc/72/17/65/697721765.db2.gz DKJMOADNIMKOKI-ZJUUUORDSA-N 2 1 184.283 -0.138 20 0 ABADMP C[NH+]1CC[C@@H]2C[N@H+](CCO)C[C@@H]2C1 306149152 697721766 /nfs/dbraw/zinc/72/17/66/697721766.db2.gz DKJMOADNIMKOKI-ZJUUUORDSA-N 2 1 184.283 -0.138 20 0 ABADMP C[NH+]1CC[C@@H]2C[N@@H+](CCO)C[C@@H]2C1 306149152 697721767 /nfs/dbraw/zinc/72/17/67/697721767.db2.gz DKJMOADNIMKOKI-ZJUUUORDSA-N 2 1 184.283 -0.138 20 0 ABADMP C[C@H](CNC1=[NH+]CCN1C)[NH+](C)C 306148931 697721874 /nfs/dbraw/zinc/72/18/74/697721874.db2.gz DAZUGRXBEBTVCV-MRVPVSSYSA-N 2 1 184.287 -0.173 20 0 ABADMP C[C@H](CO)[NH2+][C@@H]1[C@H]2C[C@@H]3C[NH2+][C@@H]1[C@H]3C2 306340260 697725284 /nfs/dbraw/zinc/72/52/84/697725284.db2.gz LDZGMSHKDCUOKI-UATFONFRSA-N 2 1 196.294 -0.047 20 0 ABADMP Cn1cncc1C[NH2+]C1CC([NH3+])C1 307316451 697741537 /nfs/dbraw/zinc/74/15/37/697741537.db2.gz BAWIPPKAUATFTD-UHFFFAOYSA-N 2 1 180.255 -0.001 20 0 ABADMP COC[C@H](O)C[N@H+](C)CC(C)(C)[NH3+] 379619791 697905754 /nfs/dbraw/zinc/90/57/54/697905754.db2.gz DATDGBYRXWSHKT-MRVPVSSYSA-N 2 1 190.287 -0.337 20 0 ABADMP COC[C@H](O)C[N@@H+](C)CC(C)(C)[NH3+] 379619791 697905757 /nfs/dbraw/zinc/90/57/57/697905757.db2.gz DATDGBYRXWSHKT-MRVPVSSYSA-N 2 1 190.287 -0.337 20 0 ABADMP COC[C@@H](O)C[N@H+](C)CC(C)(C)[NH3+] 379619792 697906104 /nfs/dbraw/zinc/90/61/04/697906104.db2.gz DATDGBYRXWSHKT-QMMMGPOBSA-N 2 1 190.287 -0.337 20 0 ABADMP COC[C@@H](O)C[N@@H+](C)CC(C)(C)[NH3+] 379619792 697906105 /nfs/dbraw/zinc/90/61/05/697906105.db2.gz DATDGBYRXWSHKT-QMMMGPOBSA-N 2 1 190.287 -0.337 20 0 ABADMP NCC[N@H+](CCO)C[C@@H]1CCOC1 379645334 697907638 /nfs/dbraw/zinc/90/76/38/697907638.db2.gz XRHUFPLJBIJDPT-VIFPVBQESA-N 2 1 188.271 -0.724 20 0 ABADMP NCC[N@@H+](CCO)C[C@@H]1CCOC1 379645334 697907644 /nfs/dbraw/zinc/90/76/44/697907644.db2.gz XRHUFPLJBIJDPT-VIFPVBQESA-N 2 1 188.271 -0.724 20 0 ABADMP NCC[N@H+](CCO)C[C@H]1CCOC1 379645326 697907653 /nfs/dbraw/zinc/90/76/53/697907653.db2.gz XRHUFPLJBIJDPT-SECBINFHSA-N 2 1 188.271 -0.724 20 0 ABADMP NCC[N@@H+](CCO)C[C@H]1CCOC1 379645326 697907655 /nfs/dbraw/zinc/90/76/55/697907655.db2.gz XRHUFPLJBIJDPT-SECBINFHSA-N 2 1 188.271 -0.724 20 0 ABADMP CC(C)[N@@H+](C)CC(=O)N[C@@H](C)C[NH3+] 380348563 697911798 /nfs/dbraw/zinc/91/17/98/697911798.db2.gz UQAMJJKYNBJWFP-QMMMGPOBSA-N 2 1 187.287 -0.210 20 0 ABADMP CCC[N@@H+](C)CC(=O)N[C@@H](C)C[NH3+] 380332914 697912003 /nfs/dbraw/zinc/91/20/03/697912003.db2.gz OUJWOZRIDHNEJQ-QMMMGPOBSA-N 2 1 187.287 -0.208 20 0 ABADMP COCC(COC)[N@@H+](C)CCC[NH3+] 384883751 697932235 /nfs/dbraw/zinc/93/22/35/697932235.db2.gz VPSSPXKZGHSXBO-UHFFFAOYSA-N 2 1 190.287 -0.072 20 0 ABADMP CC[N@@H+](CCNC(=O)C[NH3+])C(C)C 389713716 698010240 /nfs/dbraw/zinc/01/02/40/698010240.db2.gz NAZVHEAJAIXJCU-UHFFFAOYSA-N 2 1 187.287 -0.208 20 0 ABADMP C[C@H](CC(N)=O)[NH2+][C@@H]1CCC[NH2+][C@@H]1C 396704069 698037583 /nfs/dbraw/zinc/03/75/83/698037583.db2.gz NUNVFHRLFGJPGJ-IWSPIJDZSA-N 2 1 199.298 -0.020 20 0 ABADMP C[C@@H]1[NH2+]CCC[C@H]1[NH2+][C@H](C)CC(N)=O 396704068 698037718 /nfs/dbraw/zinc/03/77/18/698037718.db2.gz NUNVFHRLFGJPGJ-HRDYMLBCSA-N 2 1 199.298 -0.020 20 0 ABADMP C[C@@H]1[NH2+]CCC[C@@H]1[NH2+][C@H](C)CC(N)=O 396704070 698037837 /nfs/dbraw/zinc/03/78/37/698037837.db2.gz NUNVFHRLFGJPGJ-VGMNWLOBSA-N 2 1 199.298 -0.020 20 0 ABADMP C[C@H](CC(N)=O)[NH2+][C@H]1CCC[NH2+][C@@H]1C 396704067 698037991 /nfs/dbraw/zinc/03/79/91/698037991.db2.gz NUNVFHRLFGJPGJ-HLTSFMKQSA-N 2 1 199.298 -0.020 20 0 ABADMP COC(=O)C[N@H+]1CC[C@@H](CC[NH3+])C1 723683650 698073780 /nfs/dbraw/zinc/07/37/80/698073780.db2.gz SHLCQMFDKJDZAB-MRVPVSSYSA-N 2 1 186.255 -0.170 20 0 ABADMP [NH3+]CC[C@H]1CC[N@H+]([C@H]2CCOC2=O)C1 723682215 698073934 /nfs/dbraw/zinc/07/39/34/698073934.db2.gz FNRDHDNINZIWFP-IUCAKERBSA-N 2 1 198.266 -0.027 20 0 ABADMP [NH3+]CC[C@H]1CC[N@H+]([C@@H]2CCOC2=O)C1 723682213 698073950 /nfs/dbraw/zinc/07/39/50/698073950.db2.gz FNRDHDNINZIWFP-DTWKUNHWSA-N 2 1 198.266 -0.027 20 0 ABADMP COC(=O)C[N@H+]1CC[C@H](CC[NH3+])C1 723683651 698073997 /nfs/dbraw/zinc/07/39/97/698073997.db2.gz SHLCQMFDKJDZAB-QMMMGPOBSA-N 2 1 186.255 -0.170 20 0 ABADMP [NH3+]CC[C@@H]1CC[N@H+]([C@H]2CCOC2=O)C1 723682212 698074060 /nfs/dbraw/zinc/07/40/60/698074060.db2.gz FNRDHDNINZIWFP-BDAKNGLRSA-N 2 1 198.266 -0.027 20 0 ABADMP [NH3+]CC[C@@H]1CC[N@H+]([C@@H]2CCOC2=O)C1 723682216 698074121 /nfs/dbraw/zinc/07/41/21/698074121.db2.gz FNRDHDNINZIWFP-RKDXNWHRSA-N 2 1 198.266 -0.027 20 0 ABADMP C[C@@H]1C[N@H+]([C@@H](C)C(N)=O)C[C@H]1CC[NH3+] 723893519 698074505 /nfs/dbraw/zinc/07/45/05/698074505.db2.gz AGPKHYPAWXVYEX-HRDYMLBCSA-N 2 1 199.298 -0.223 20 0 ABADMP C[C@@H]1C[N@@H+](CCO)C[C@H]1CC[NH3+] 723885082 698074519 /nfs/dbraw/zinc/07/45/19/698074519.db2.gz ZWWOEYFCKNNEKB-RKDXNWHRSA-N 2 1 172.272 -0.105 20 0 ABADMP C[C@@H]1C[N@H+]([C@H](C)C(N)=O)C[C@H]1CC[NH3+] 723893520 698074689 /nfs/dbraw/zinc/07/46/89/698074689.db2.gz AGPKHYPAWXVYEX-IWSPIJDZSA-N 2 1 199.298 -0.223 20 0 ABADMP [NH3+][C@H]1C[C@H](CN[C@@H]2C[NH2+]CCOC2)C1 925728001 698175719 /nfs/dbraw/zinc/17/57/19/698175719.db2.gz RVNAOXAKSLEUOV-OPRDCNLKSA-N 2 1 199.298 -0.698 20 0 ABADMP [NH3+][C@H]1C[C@@H](CN[C@@H]2C[NH2+]CCOC2)C1 925728000 698175772 /nfs/dbraw/zinc/17/57/72/698175772.db2.gz RVNAOXAKSLEUOV-KXUCPTDWSA-N 2 1 199.298 -0.698 20 0 ABADMP [NH3+][C@H]1C[C@@H](CN[C@H]2C[NH2+]CCOC2)C1 925727998 698175904 /nfs/dbraw/zinc/17/59/04/698175904.db2.gz RVNAOXAKSLEUOV-AEJSXWLSSA-N 2 1 199.298 -0.698 20 0 ABADMP [NH3+][C@H]1C[C@H](CN[C@H]2C[NH2+]CCOC2)C1 925727999 698175933 /nfs/dbraw/zinc/17/59/33/698175933.db2.gz RVNAOXAKSLEUOV-GUBZILKMSA-N 2 1 199.298 -0.698 20 0 ABADMP CC(C)[NH+]1CCN(C(=O)[C@H](C)[NH3+])CC1 19687610 343058660 /nfs/dbraw/zinc/05/86/60/343058660.db2.gz SDMZPCYQDMUDLQ-VIFPVBQESA-N 2 1 199.298 -0.114 20 0 ABADMP CN(C)C(=O)C[N@@H+]1CCC[C@H](C[NH3+])C1 19843095 343062176 /nfs/dbraw/zinc/06/21/76/343062176.db2.gz QZBKBEJSHGNXHL-SECBINFHSA-N 2 1 199.298 -0.255 20 0 ABADMP CN(C)C(=O)C[N@H+]1CCC[C@H](C[NH3+])C1 19843095 343062177 /nfs/dbraw/zinc/06/21/77/343062177.db2.gz QZBKBEJSHGNXHL-SECBINFHSA-N 2 1 199.298 -0.255 20 0 ABADMP C[N@H+]1CCCN(C(=O)CCC[NH3+])CC1 20217832 343069599 /nfs/dbraw/zinc/06/95/99/343069599.db2.gz GBEIPTURBPHGRY-UHFFFAOYSA-N 2 1 199.298 -0.111 20 0 ABADMP CC(C)[NH+]1CCN(C(=O)[C@@H](C)[NH3+])CC1 36190034 343141716 /nfs/dbraw/zinc/14/17/16/343141716.db2.gz SDMZPCYQDMUDLQ-SECBINFHSA-N 2 1 199.298 -0.114 20 0 ABADMP CC[C@@H]([NH3+])C(=O)N1CCC[N@@H+](C)CC1 36871487 343151565 /nfs/dbraw/zinc/15/15/65/343151565.db2.gz VMNGPKFMBDYJBH-SECBINFHSA-N 2 1 199.298 -0.112 20 0 ABADMP CNC(=O)C[N@@H+]1CC[C@@H](C[NH3+])C1 50247036 343280693 /nfs/dbraw/zinc/28/06/93/343280693.db2.gz DGYQYEBPLHVXSJ-ZETCQYMHSA-N 2 1 171.244 -0.987 20 0 ABADMP CNC(=O)C[N@H+]1CC[C@@H](C[NH3+])C1 50247036 343280694 /nfs/dbraw/zinc/28/06/94/343280694.db2.gz DGYQYEBPLHVXSJ-ZETCQYMHSA-N 2 1 171.244 -0.987 20 0 ABADMP CNC(=O)C[N@@H+]1CC[C@H](C[NH3+])C1 50247034 343280705 /nfs/dbraw/zinc/28/07/05/343280705.db2.gz DGYQYEBPLHVXSJ-SSDOTTSWSA-N 2 1 171.244 -0.987 20 0 ABADMP CNC(=O)C[N@H+]1CC[C@H](C[NH3+])C1 50247034 343280706 /nfs/dbraw/zinc/28/07/06/343280706.db2.gz DGYQYEBPLHVXSJ-SSDOTTSWSA-N 2 1 171.244 -0.987 20 0 ABADMP CN(C)C(=O)CC[N@H+]1CC[C@@H](C[NH3+])C1 50249336 343280623 /nfs/dbraw/zinc/28/06/23/343280623.db2.gz UPUGQSUZCYRZHL-VIFPVBQESA-N 2 1 199.298 -0.255 20 0 ABADMP CNC(=[NH2+])NC[C@H]1CC[N@@H+](C)C1 51691780 343291621 /nfs/dbraw/zinc/29/16/21/343291621.db2.gz HCZBDZMZPLPLGA-SSDOTTSWSA-N 2 1 170.260 -0.318 20 0 ABADMP C[C@H](O)C[N@@H+](C)CCC[NH3+] 51818729 343294225 /nfs/dbraw/zinc/29/42/25/343294225.db2.gz SBHKORSVRFDQCU-ZETCQYMHSA-N 2 1 146.234 -0.352 20 0 ABADMP [NH3+][C@@H]1CCC[C@H]1[N@H+]1CC[C@H](O)C1 61711391 343362497 /nfs/dbraw/zinc/36/24/97/343362497.db2.gz RZBGJUJJPGPALM-DJLDLDEBSA-N 2 1 170.256 -0.067 20 0 ABADMP CN(C)C(=O)CC[N@@H+]1CCC[C@@H]1C[NH3+] 82595205 343607348 /nfs/dbraw/zinc/60/73/48/343607348.db2.gz GBAPFFWPKFVWQS-SECBINFHSA-N 2 1 199.298 -0.112 20 0 ABADMP C[NH+](C)CCNC(=O)[C@H]1CC[N@@H+](C)C1 82303055 343598602 /nfs/dbraw/zinc/59/86/02/343598602.db2.gz PRYCYONEQVLREQ-VIFPVBQESA-N 2 1 199.298 -0.384 20 0 ABADMP CC[C@H](C(N)=O)[NH+]1C[C@H]2C[NH2+]C[C@@H]2C1 84620756 343637525 /nfs/dbraw/zinc/63/75/25/343637525.db2.gz KQHSOMRWLPTSJU-IWSPIJDZSA-N 2 1 197.282 -0.599 20 0 ABADMP CNC(=O)C[N@H+]1C[C@H](C[NH3+])C[C@H]1C 126904198 343799761 /nfs/dbraw/zinc/79/97/61/343799761.db2.gz NRSDYRPVPAEGTD-SFYZADRCSA-N 2 1 185.271 -0.599 20 0 ABADMP CNC(=O)C[N@@H+]1C[C@H](C[NH3+])C[C@@H]1C 126904435 343799899 /nfs/dbraw/zinc/79/98/99/343799899.db2.gz NRSDYRPVPAEGTD-YUMQZZPRSA-N 2 1 185.271 -0.599 20 0 ABADMP CNC(=O)C[N@H+]1C[C@H](C[NH3+])C[C@@H]1C 126904435 343799900 /nfs/dbraw/zinc/79/99/00/343799900.db2.gz NRSDYRPVPAEGTD-YUMQZZPRSA-N 2 1 185.271 -0.599 20 0 ABADMP CNC(=O)C[N@@H+]1C[C@@H](C[NH3+])C[C@H]1C 126903741 343799912 /nfs/dbraw/zinc/79/99/12/343799912.db2.gz NRSDYRPVPAEGTD-HTQZYQBOSA-N 2 1 185.271 -0.599 20 0 ABADMP CNC(=O)C[N@H+]1C[C@@H](C[NH3+])C[C@H]1C 126903741 343799913 /nfs/dbraw/zinc/79/99/13/343799913.db2.gz NRSDYRPVPAEGTD-HTQZYQBOSA-N 2 1 185.271 -0.599 20 0 ABADMP C[C@H]1C[C@@H](C[NH3+])C[N@H+]1CC(=O)N(C)C 126919775 343800484 /nfs/dbraw/zinc/80/04/84/343800484.db2.gz HVFWHZVFFYGGTG-IUCAKERBSA-N 2 1 199.298 -0.256 20 0 ABADMP C1CC(CN2CC[NH2+]CC2)CC[NH2+]1 43497736 166084348 /nfs/dbraw/zinc/08/43/48/166084348.db2.gz INUYEZQAQSEPMT-UHFFFAOYSA-N 2 1 183.299 -0.109 20 0 ABADMP C1C[C@@H]2CC[NH2+][C@@H]2C[NH2+]1 79035023 166104326 /nfs/dbraw/zinc/10/43/26/166104326.db2.gz LATHDVDCFBYVBB-RNFRBKRXSA-N 2 1 126.203 -0.042 20 0 ABADMP C1C[C@@H]2CC[NH2+][C@H]2C[NH2+]1 79035026 166104364 /nfs/dbraw/zinc/10/43/64/166104364.db2.gz LATHDVDCFBYVBB-RQJHMYQMSA-N 2 1 126.203 -0.042 20 0 ABADMP C1C[C@H]2CC[NH2+][C@@H]2C[NH2+]1 79035012 166107233 /nfs/dbraw/zinc/10/72/33/166107233.db2.gz LATHDVDCFBYVBB-NKWVEPMBSA-N 2 1 126.203 -0.042 20 0 ABADMP C1C[C@H]2CC[NH2+][C@H]2C[NH2+]1 79035017 166107319 /nfs/dbraw/zinc/10/73/19/166107319.db2.gz LATHDVDCFBYVBB-BQBZGAKWSA-N 2 1 126.203 -0.042 20 0 ABADMP C1C[C@@]2(CC[NH2+]2)C[NH2+]1 91690603 166107367 /nfs/dbraw/zinc/10/73/67/166107367.db2.gz JAUHHUMGLNVJQI-ZCFIWIBFSA-N 2 1 112.176 -0.288 20 0 ABADMP C1[NH2+]C[C@@H]2C[NH2+][C@H]12 23473082 166108563 /nfs/dbraw/zinc/10/85/63/166108563.db2.gz XKEYAOJRNJYJMM-RFZPGFLSSA-N 2 1 98.149 -0.822 20 0 ABADMP [NH3+]CC(=O)N[C@H]1CC[N@H+]2CCC[C@@H]2C1 132901405 343907059 /nfs/dbraw/zinc/90/70/59/343907059.db2.gz OYYNUZYPOWLGLP-DTWKUNHWSA-N 2 1 197.282 -0.312 20 0 ABADMP C1C[C@]2(CC[NH2+]2)C[NH2+]1 91690602 166108785 /nfs/dbraw/zinc/10/87/85/166108785.db2.gz JAUHHUMGLNVJQI-LURJTMIESA-N 2 1 112.176 -0.288 20 0 ABADMP C1[NH2+]C[C@@H]2[NH2+]C[C@H]12 23473085 166109218 /nfs/dbraw/zinc/10/92/18/166109218.db2.gz XKEYAOJRNJYJMM-WHFBIAKZSA-N 2 1 98.149 -0.822 20 0 ABADMP C1[NH2+]C[C@@H]2[NH2+]C[C@@H]12 23473079 166109920 /nfs/dbraw/zinc/10/99/20/166109920.db2.gz XKEYAOJRNJYJMM-UHNVWZDZSA-N 2 1 98.149 -0.822 20 0 ABADMP [NH3+]CC(=O)N[C@H]1CC[N@H+]2CCC[C@H]2C1 132901592 343907319 /nfs/dbraw/zinc/90/73/19/343907319.db2.gz OYYNUZYPOWLGLP-IUCAKERBSA-N 2 1 197.282 -0.312 20 0 ABADMP C1[NH2+]C[C@H]2[NH2+]C[C@H]12 23473088 166110262 /nfs/dbraw/zinc/11/02/62/166110262.db2.gz XKEYAOJRNJYJMM-CRCLSJGQSA-N 2 1 98.149 -0.822 20 0 ABADMP C[C@H]([NH3+])C(=O)N[C@@H]1CC[N@@H+](C)[C@@H](C)C1 132961897 343908869 /nfs/dbraw/zinc/90/88/69/343908869.db2.gz AYUOVASSOUASKJ-XHNCKOQMSA-N 2 1 199.298 -0.068 20 0 ABADMP CC(=O)NCC[NH+]1CCC([NH3+])CC1 36754642 166270835 /nfs/dbraw/zinc/27/08/35/166270835.db2.gz DOVFYSIRDMCZAT-UHFFFAOYSA-N 2 1 185.271 -0.454 20 0 ABADMP CC[N@@H+](C)CCN1CC[NH2+]CC1 37482560 167138882 /nfs/dbraw/zinc/13/88/82/167138882.db2.gz KOQSBJLGBKEONF-UHFFFAOYSA-N 2 1 171.288 -0.157 20 0 ABADMP CC[N@@H+](CCC[NH3+])CCC(=O)NC 51757604 167178929 /nfs/dbraw/zinc/17/89/29/167178929.db2.gz MNOJUOSOFPEJGA-UHFFFAOYSA-N 2 1 187.287 -0.207 20 0 ABADMP CC[N@H+]1CCC[C@@H]1CNC(=O)CC[NH3+] 22220481 167205507 /nfs/dbraw/zinc/20/55/07/167205507.db2.gz ZQSWHCHIEWNLTQ-SECBINFHSA-N 2 1 199.298 -0.064 20 0 ABADMP CC[N@H+]1CCC[C@H]1CNC(=O)[C@H](C)[NH3+] 40456466 167206156 /nfs/dbraw/zinc/20/61/56/167206156.db2.gz OEGKMSRBANIYEC-IUCAKERBSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[N@H+]1CCC[C@H]1CNC(=O)C[NH3+] 19439522 167206182 /nfs/dbraw/zinc/20/61/82/167206182.db2.gz XQLUBRQRQVSXDL-QMMMGPOBSA-N 2 1 185.271 -0.454 20 0 ABADMP CC[N@H+]1CCC[C@@H]1CNC(=O)C[NH2+]C 19435686 167207014 /nfs/dbraw/zinc/20/70/14/167207014.db2.gz IEFLRXOELBJSGN-SECBINFHSA-N 2 1 199.298 -0.194 20 0 ABADMP CC[N@H+]1CCC[C@H](NC(=O)C[NH3+])C1 40503528 167207059 /nfs/dbraw/zinc/20/70/59/167207059.db2.gz KGQFQXJXVWAPRK-QMMMGPOBSA-N 2 1 185.271 -0.454 20 0 ABADMP CC[N@H+]1CCC[C@H]1CNC(=O)CC[NH3+] 22220483 167207114 /nfs/dbraw/zinc/20/71/14/167207114.db2.gz ZQSWHCHIEWNLTQ-VIFPVBQESA-N 2 1 199.298 -0.064 20 0 ABADMP CC[N@H+]1CCC[C@@H]1CNC(=O)C[NH3+] 19439520 167207345 /nfs/dbraw/zinc/20/73/45/167207345.db2.gz XQLUBRQRQVSXDL-MRVPVSSYSA-N 2 1 185.271 -0.454 20 0 ABADMP CC[N@H+]1CCC[C@H]1CNC(=O)C[NH2+]C 19435688 167207971 /nfs/dbraw/zinc/20/79/71/167207971.db2.gz IEFLRXOELBJSGN-VIFPVBQESA-N 2 1 199.298 -0.194 20 0 ABADMP CC[N@H+]1CCC[C@H](NC(=O)[C@@H](C)[NH3+])C1 40503556 167208111 /nfs/dbraw/zinc/20/81/11/167208111.db2.gz BLJVPLSAEXGJBM-BDAKNGLRSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[N@H+]1CCC[C@@H]1CNC(=O)[C@@H](C)[NH3+] 19488464 167208478 /nfs/dbraw/zinc/20/84/78/167208478.db2.gz OEGKMSRBANIYEC-RKDXNWHRSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[N@H+]1CCC[C@@H]1CNC(=O)[C@H](C)[NH3+] 40456464 167209680 /nfs/dbraw/zinc/20/96/80/167209680.db2.gz OEGKMSRBANIYEC-DTWKUNHWSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[N@H+]1CCC[C@H](NC(=O)CC[NH3+])C1 40503542 167209694 /nfs/dbraw/zinc/20/96/94/167209694.db2.gz IILUMMMIXUKLST-VIFPVBQESA-N 2 1 199.298 -0.064 20 0 ABADMP CC[N@H+]1CCC[C@@H]1CNC(N)=[NH2+] 53278579 167210480 /nfs/dbraw/zinc/21/04/80/167210480.db2.gz MMJQPHZNGYTMSE-SSDOTTSWSA-N 2 1 170.260 -0.046 20 0 ABADMP CC[NH+]1CCN(C(=O)[C@H]2CC[NH2+]2)CC1 306491891 167212406 /nfs/dbraw/zinc/21/24/06/167212406.db2.gz OZKNXTNKZLJHDE-SECBINFHSA-N 2 1 197.282 -0.488 20 0 ABADMP CC[NH+]1CCN(C(=O)C[C@@H](C)[NH3+])CC1 37475985 167213145 /nfs/dbraw/zinc/21/31/45/167213145.db2.gz CYIIOQBXUUCBNA-SECBINFHSA-N 2 1 199.298 -0.112 20 0 ABADMP CC[NH+]1CCN(C(=O)CCC[NH3+])CC1 11755305 167213267 /nfs/dbraw/zinc/21/32/67/167213267.db2.gz ZESBLRCAFUFYOU-UHFFFAOYSA-N 2 1 199.298 -0.111 20 0 ABADMP CC[NH+]1CCN(C(=O)[C@H](C)[NH2+]C)CC1 55421691 167213318 /nfs/dbraw/zinc/21/33/18/167213318.db2.gz WRVAUCVLJBAUHV-VIFPVBQESA-N 2 1 199.298 -0.242 20 0 ABADMP CC[NH+]1CCN(C(=O)C[NH2+]C)CC1 19506949 167214454 /nfs/dbraw/zinc/21/44/54/167214454.db2.gz AMVHZNXURZUYBM-UHFFFAOYSA-N 2 1 185.271 -0.630 20 0 ABADMP CC[NH+]1CCN(C(=O)[C@@H](C)C[NH3+])CC1 44793636 167214463 /nfs/dbraw/zinc/21/44/63/167214463.db2.gz FHHXQQGOGKHEJB-VIFPVBQESA-N 2 1 199.298 -0.255 20 0 ABADMP CC[NH+]1CCN(C(=O)C[C@H](C)[NH3+])CC1 37475986 167215033 /nfs/dbraw/zinc/21/50/33/167215033.db2.gz CYIIOQBXUUCBNA-VIFPVBQESA-N 2 1 199.298 -0.112 20 0 ABADMP CC[NH+]1CCN(C(=O)[C@H](C)C[NH3+])CC1 44793640 167215599 /nfs/dbraw/zinc/21/55/99/167215599.db2.gz FHHXQQGOGKHEJB-SECBINFHSA-N 2 1 199.298 -0.255 20 0 ABADMP CC[N@H+]1CC[C@@H](CNC(=O)C[NH3+])C1 37484133 167216482 /nfs/dbraw/zinc/21/64/82/167216482.db2.gz CBWDSKNNFUJYPM-QMMMGPOBSA-N 2 1 185.271 -0.597 20 0 ABADMP CC[N@H+]1CC[C@@H](CNC(=O)CC[NH3+])C1 37655330 167216990 /nfs/dbraw/zinc/21/69/90/167216990.db2.gz WSALWBBVJOBBHQ-VIFPVBQESA-N 2 1 199.298 -0.207 20 0 ABADMP CC[N@H+]1CC[C@@H](CNC(=O)[C@@H](C)[NH3+])C1 37484137 167217746 /nfs/dbraw/zinc/21/77/46/167217746.db2.gz MTFQFKGAWQJLCP-BDAKNGLRSA-N 2 1 199.298 -0.208 20 0 ABADMP CC[N@H+]1CC[C@H](CNC(=O)CC[NH3+])C1 37655329 167221995 /nfs/dbraw/zinc/22/19/95/167221995.db2.gz WSALWBBVJOBBHQ-SECBINFHSA-N 2 1 199.298 -0.207 20 0 ABADMP CC[N@H+]1CC[C@H](CNC(=O)C[NH3+])C1 37484132 167222684 /nfs/dbraw/zinc/22/26/84/167222684.db2.gz CBWDSKNNFUJYPM-MRVPVSSYSA-N 2 1 185.271 -0.597 20 0 ABADMP CC[N@H+]1CC[C@H](CNC(=O)[C@@H](C)[NH3+])C1 37484136 167225440 /nfs/dbraw/zinc/22/54/40/167225440.db2.gz MTFQFKGAWQJLCP-RKDXNWHRSA-N 2 1 199.298 -0.208 20 0 ABADMP CCNC(=O)C[N@@H+]1CCC[C@@H](C[NH3+])C1 19843090 167234123 /nfs/dbraw/zinc/23/41/23/167234123.db2.gz GAKGPSBQPDGZQL-VIFPVBQESA-N 2 1 199.298 -0.207 20 0 ABADMP CCNC(=O)C[N@H+]1CCC[C@@H](C[NH3+])C1 19843090 167234125 /nfs/dbraw/zinc/23/41/25/167234125.db2.gz GAKGPSBQPDGZQL-VIFPVBQESA-N 2 1 199.298 -0.207 20 0 ABADMP CCNC(=O)C[N@@H+]1CCC[C@H](C[NH3+])C1 19843091 167237359 /nfs/dbraw/zinc/23/73/59/167237359.db2.gz GAKGPSBQPDGZQL-SECBINFHSA-N 2 1 199.298 -0.207 20 0 ABADMP CCNC(=O)C[N@H+]1CCC[C@H](C[NH3+])C1 19843091 167237362 /nfs/dbraw/zinc/23/73/62/167237362.db2.gz GAKGPSBQPDGZQL-SECBINFHSA-N 2 1 199.298 -0.207 20 0 ABADMP CC[NH2+]CC(=O)N1CCC[N@@H+](C)CC1 44646851 167260205 /nfs/dbraw/zinc/26/02/05/167260205.db2.gz UAZWAFJOFBWVDL-UHFFFAOYSA-N 2 1 199.298 -0.240 20 0 ABADMP CC[NH+]1CCN(C(=O)C(C)(C)[NH3+])CC1 19672362 167208825 /nfs/dbraw/zinc/20/88/25/167208825.db2.gz UCMCEQJWBALFMW-UHFFFAOYSA-N 2 1 199.298 -0.112 20 0 ABADMP CC[N@H+]1CCC[C@H]1CNC(=O)[C@@H](C)[NH3+] 19488465 167209350 /nfs/dbraw/zinc/20/93/50/167209350.db2.gz OEGKMSRBANIYEC-BDAKNGLRSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[N@H+]1CCC[C@H](NC(=O)[C@H](C)[NH3+])C1 40503589 167209411 /nfs/dbraw/zinc/20/94/11/167209411.db2.gz BLJVPLSAEXGJBM-IUCAKERBSA-N 2 1 199.298 -0.066 20 0 ABADMP C[NH2+]C[C@@H](C)[NH2+]C 32194610 168004017 /nfs/dbraw/zinc/00/40/17/168004017.db2.gz RDHNFSNXWLWMIX-RXMQYKEDSA-N 2 1 102.181 -0.186 20 0 ABADMP C[NH2+]C[C@H](C)[NH2+]C 32194615 168010967 /nfs/dbraw/zinc/01/09/67/168010967.db2.gz RDHNFSNXWLWMIX-YFKPBYRVSA-N 2 1 102.181 -0.186 20 0 ABADMP C[NH2+][C@@H](C)C(=O)NC[C@H]1CC[N@@H+](C)C1 54074458 168030033 /nfs/dbraw/zinc/03/00/33/168030033.db2.gz CFGPZQPBCPHCHQ-DTWKUNHWSA-N 2 1 199.298 -0.338 20 0 ABADMP C[NH2+][C@@H](C)C(=O)N1CCC[N@@H+](C)CC1 54071837 168030982 /nfs/dbraw/zinc/03/09/82/168030982.db2.gz DAMKFCKJELKQPH-VIFPVBQESA-N 2 1 199.298 -0.242 20 0 ABADMP C[NH2+][C@@H](C)C(=O)NC[C@@H]1CC[N@@H+](C)C1 54074456 168031448 /nfs/dbraw/zinc/03/14/48/168031448.db2.gz CFGPZQPBCPHCHQ-IUCAKERBSA-N 2 1 199.298 -0.338 20 0 ABADMP COC(=O)CC1([NH3+])CC[NH+](C)CC1 72296312 168086124 /nfs/dbraw/zinc/08/61/24/168086124.db2.gz OLEPVAALUOKPDT-UHFFFAOYSA-N 2 1 186.255 -0.027 20 0 in-vitro ABADMP COC(=O)C[NH+]1CCC(C[NH3+])CC1 44514312 168091080 /nfs/dbraw/zinc/09/10/80/168091080.db2.gz KJUDVUSKOGDYEV-UHFFFAOYSA-N 2 1 186.255 -0.170 20 0 ABADMP C[C@@H](C(=O)N(C)C)[NH+]1CCC([NH3+])CC1 26516812 168325487 /nfs/dbraw/zinc/32/54/87/168325487.db2.gz MZTRKZLJXQGPIE-QMMMGPOBSA-N 2 1 199.298 -0.114 20 0 ABADMP C[C@@H](C(N)=O)[N@@H+]1CC[C@H](C[NH3+])C1 50249208 168329024 /nfs/dbraw/zinc/32/90/24/168329024.db2.gz RWIFZCBNSOEDMM-NKWVEPMBSA-N 2 1 171.244 -0.859 20 0 ABADMP C[C@@H](C(N)=O)[N@H+]1CC[C@H](C[NH3+])C1 50249208 168329025 /nfs/dbraw/zinc/32/90/25/168329025.db2.gz RWIFZCBNSOEDMM-NKWVEPMBSA-N 2 1 171.244 -0.859 20 0 ABADMP C[C@@H](C(N)=O)[N@@H+]1CCC[C@H](C[NH3+])C1 44531385 168330253 /nfs/dbraw/zinc/33/02/53/168330253.db2.gz VJHJJACGXMDQJG-JGVFFNPUSA-N 2 1 185.271 -0.469 20 0 ABADMP C[C@@H](C(N)=O)[N@H+]1CCC[C@H](C[NH3+])C1 44531385 168330256 /nfs/dbraw/zinc/33/02/56/168330256.db2.gz VJHJJACGXMDQJG-JGVFFNPUSA-N 2 1 185.271 -0.469 20 0 ABADMP C[C@@H](C[NH3+])C(=O)N1CCC[N@@H+](C)CC1 44799495 168340529 /nfs/dbraw/zinc/34/05/29/168340529.db2.gz AQNHQJZAYZVYAM-VIFPVBQESA-N 2 1 199.298 -0.255 20 0 ABADMP C[C@@H](C[NH3+])C(=O)NC[C@H]1CC[N@@H+](C)C1 44802737 168340712 /nfs/dbraw/zinc/34/07/12/168340712.db2.gz UPWLFXKXHDPPIP-DTWKUNHWSA-N 2 1 199.298 -0.351 20 0 ABADMP C[C@@H](C[NH3+])C(=O)N1CC[N@H+](C)C[C@H]1C 300356507 168341385 /nfs/dbraw/zinc/34/13/85/168341385.db2.gz MRDQAIBPSLMXFW-DTWKUNHWSA-N 2 1 199.298 -0.256 20 0 ABADMP C[C@@H](C[NH3+])C(=O)N1CC[N@@H+](C)C[C@H]1C 300356507 168341387 /nfs/dbraw/zinc/34/13/87/168341387.db2.gz MRDQAIBPSLMXFW-DTWKUNHWSA-N 2 1 199.298 -0.256 20 0 ABADMP C[C@@H](C[NH3+])C(=O)NC[C@@H]1CC[N@@H+](C)C1 44802732 168341807 /nfs/dbraw/zinc/34/18/07/168341807.db2.gz UPWLFXKXHDPPIP-IUCAKERBSA-N 2 1 199.298 -0.351 20 0 ABADMP C[C@@H](C[NH3+])C(=O)N1CC[NH+](C)CC1 44795636 168342019 /nfs/dbraw/zinc/34/20/19/168342019.db2.gz ZFNDILAGBPTUER-QMMMGPOBSA-N 2 1 185.271 -0.645 20 0 ABADMP C[C@@H](CNC(N)=[NH2+])[NH+](C)C 52020128 168348149 /nfs/dbraw/zinc/34/81/49/168348149.db2.gz OKILELKXOGVTTD-YFKPBYRVSA-N 2 1 144.222 -0.580 20 0 ABADMP C[C@@H]([NH3+])C(=O)NC[C@H]1CCC[N@H+]1C 211695829 168357214 /nfs/dbraw/zinc/35/72/14/168357214.db2.gz LYPQLGSXQREPCI-HTQZYQBOSA-N 2 1 185.271 -0.456 20 0 ABADMP C[C@@H]([NH3+])C(=O)N[C@H]1CC[N@H+](C2CC2)C1 44726704 168357552 /nfs/dbraw/zinc/35/75/52/168357552.db2.gz GAAVETUBXLUBPX-SFYZADRCSA-N 2 1 197.282 -0.314 20 0 ABADMP C[C@@H]([NH3+])C(=O)NC[C@H]1CCCC[N@H+]1C 44564427 168357698 /nfs/dbraw/zinc/35/76/98/168357698.db2.gz NLLZTKHSOBODPJ-RKDXNWHRSA-N 2 1 199.298 -0.066 20 0 ABADMP C[C@@H]([NH3+])C(=O)NC[C@@H]1CC[N@@H+](C)C1 37484899 168358263 /nfs/dbraw/zinc/35/82/63/168358263.db2.gz RPVUIRWXEFCHRS-SFYZADRCSA-N 2 1 185.271 -0.599 20 0 ABADMP C[C@@H]([NH3+])C(=O)NC[C@H]1CCC[N@@H+](C)C1 44538817 168358416 /nfs/dbraw/zinc/35/84/16/168358416.db2.gz ZGJNRIDYTCYXGX-RKDXNWHRSA-N 2 1 199.298 -0.208 20 0 ABADMP C[C@@H]([NH3+])C(=O)N1CC[NH+](C2CC2)CC1 37826999 168358483 /nfs/dbraw/zinc/35/84/83/168358483.db2.gz LSXIYFYVMBYSHN-MRVPVSSYSA-N 2 1 197.282 -0.360 20 0 ABADMP C[C@@H]([NH3+])C(=O)NC[C@@H]1CCC[N@@H+](C)C1 44538813 168358534 /nfs/dbraw/zinc/35/85/34/168358534.db2.gz ZGJNRIDYTCYXGX-BDAKNGLRSA-N 2 1 199.298 -0.208 20 0 ABADMP C[C@@H]([NH3+])C(=O)N[C@@H]1CC[N@H+](C2CC2)C1 44726702 168358655 /nfs/dbraw/zinc/35/86/55/168358655.db2.gz GAAVETUBXLUBPX-HTQZYQBOSA-N 2 1 197.282 -0.314 20 0 ABADMP C[C@@H]([NH3+])C(=O)N1CCC[N@@H+](C)CC1 20217838 168358857 /nfs/dbraw/zinc/35/88/57/168358857.db2.gz RJZKUNQHYCIFCL-MRVPVSSYSA-N 2 1 185.271 -0.502 20 0 ABADMP C[C@@H]([NH3+])C(=O)NC[C@H]1CC[N@@H+](C)C1 37484901 168358971 /nfs/dbraw/zinc/35/89/71/168358971.db2.gz RPVUIRWXEFCHRS-HTQZYQBOSA-N 2 1 185.271 -0.599 20 0 ABADMP C[C@@H]([NH3+])C(=O)NC[C@@H]1CCC[N@H+]1C 211695762 168359088 /nfs/dbraw/zinc/35/90/88/168359088.db2.gz LYPQLGSXQREPCI-SFYZADRCSA-N 2 1 185.271 -0.456 20 0 ABADMP C[C@@H]([NH3+])C(=O)N1CC[N@H+](C)C[C@H]1C 226402479 168359093 /nfs/dbraw/zinc/35/90/93/168359093.db2.gz VNWPQWHPEXHJON-HTQZYQBOSA-N 2 1 185.271 -0.504 20 0 ABADMP C[C@@H]([NH3+])C(=O)N1CC[N@@H+](C)C[C@H]1C 226402479 168359095 /nfs/dbraw/zinc/35/90/95/168359095.db2.gz VNWPQWHPEXHJON-HTQZYQBOSA-N 2 1 185.271 -0.504 20 0 ABADMP C[C@@H]([NH3+])CC(=O)NC[C@H]1CC[N@@H+](C)C1 37484933 168359997 /nfs/dbraw/zinc/35/99/97/168359997.db2.gz JFNSNBSXLMDFCR-RKDXNWHRSA-N 2 1 199.298 -0.208 20 0 ABADMP C[C@@H]([NH3+])CC(=O)N1CCC[N@@H+](C)CC1 37476039 168360790 /nfs/dbraw/zinc/36/07/90/168360790.db2.gz MRGMXBAZPSLVFE-SECBINFHSA-N 2 1 199.298 -0.112 20 0 ABADMP C[C@@H]([NH3+])CC(=O)N1CC[NH+](C)CC1 37475635 168360804 /nfs/dbraw/zinc/36/08/04/168360804.db2.gz XREZNYOPDZQONC-MRVPVSSYSA-N 2 1 185.271 -0.502 20 0 ABADMP C[C@@H]([NH3+])CC(=O)NC[C@@H]1CC[N@@H+](C)C1 37484931 168360877 /nfs/dbraw/zinc/36/08/77/168360877.db2.gz JFNSNBSXLMDFCR-BDAKNGLRSA-N 2 1 199.298 -0.208 20 0 ABADMP C[C@@H]([NH3+])CC(=O)N1CC[N@H+](C)C[C@H]1C 300357485 168360912 /nfs/dbraw/zinc/36/09/12/168360912.db2.gz ZVATUVPNUQQNOG-RKDXNWHRSA-N 2 1 199.298 -0.114 20 0 ABADMP C[C@@H]([NH3+])CC(=O)N1CC[N@@H+](C)C[C@H]1C 300357485 168360913 /nfs/dbraw/zinc/36/09/13/168360913.db2.gz ZVATUVPNUQQNOG-RKDXNWHRSA-N 2 1 199.298 -0.114 20 0 ABADMP C[C@@H](O)C[N@@H+](C)CCC[NH3+] 51818730 168391652 /nfs/dbraw/zinc/39/16/52/168391652.db2.gz SBHKORSVRFDQCU-SSDOTTSWSA-N 2 1 146.234 -0.352 20 0 ABADMP C[C@@H](O)C[N@H+]1CC[C@H](C[NH3+])C1 50249321 168394157 /nfs/dbraw/zinc/39/41/57/168394157.db2.gz HFSZRXZSEZVQFC-HTQZYQBOSA-N 2 1 158.245 -0.352 20 0 ABADMP C[C@@H](O)C[NH2+]C[C@@H]1CC[N@@H+](C)C1 37687930 168395139 /nfs/dbraw/zinc/39/51/39/168395139.db2.gz WZWRZABVPAPFCA-BDAKNGLRSA-N 2 1 172.272 -0.092 20 0 ABADMP C[C@@H](O)C[NH2+][C@H]1CCCNC1 43325464 168395474 /nfs/dbraw/zinc/39/54/74/168395474.db2.gz CWWWRUOYLBRAHO-SFYZADRCSA-N 2 1 158.245 -0.291 20 0 ABADMP C[C@@H](O)C[NH2+]C[C@H]1CC[N@@H+](C)C1 37687932 168395931 /nfs/dbraw/zinc/39/59/31/168395931.db2.gz WZWRZABVPAPFCA-RKDXNWHRSA-N 2 1 172.272 -0.092 20 0 ABADMP NC(=[NH2+])NC[C@H]1CC[N@H+](C2CC2)C1 51691813 169137712 /nfs/dbraw/zinc/13/77/12/169137712.db2.gz GPGAHVCKRVSQNJ-SSDOTTSWSA-N 2 1 182.271 -0.046 20 0 ABADMP [NH3+]CC(=O)NC[C@@H]1CC[N@H+](C2CC2)C1 37485356 169175242 /nfs/dbraw/zinc/17/52/42/169175242.db2.gz UZEGXPYKCBDPLM-QMMMGPOBSA-N 2 1 197.282 -0.454 20 0 ABADMP [NH3+]CC(=O)N1CC[NH+](C2CCC2)CC1 306983390 169175616 /nfs/dbraw/zinc/17/56/16/169175616.db2.gz SUVJAFMUCWWBOP-UHFFFAOYSA-N 2 1 197.282 -0.358 20 0 ABADMP [NH3+]CC(=O)NC[C@H]1CC[N@H+](C2CC2)C1 37485355 169175624 /nfs/dbraw/zinc/17/56/24/169175624.db2.gz UZEGXPYKCBDPLM-MRVPVSSYSA-N 2 1 197.282 -0.454 20 0 ABADMP [NH3+]CCC(=O)N[C@@H]1CC[N@H+](C2CC2)C1 44724880 169178789 /nfs/dbraw/zinc/17/87/89/169178789.db2.gz LRGNHDUEZIAQOP-MRVPVSSYSA-N 2 1 197.282 -0.312 20 0 ABADMP [NH3+]CCC(=O)N[C@H]1CC[N@H+](C2CC2)C1 44724878 169179412 /nfs/dbraw/zinc/17/94/12/169179412.db2.gz LRGNHDUEZIAQOP-QMMMGPOBSA-N 2 1 197.282 -0.312 20 0 ABADMP [NH3+]CCC[NH+]1CCC([NH3+])CC1 21984210 169182493 /nfs/dbraw/zinc/18/24/93/169182493.db2.gz XMFKFSKEDKVCKD-UHFFFAOYSA-N 3 1 157.261 -0.242 20 0 ABADMP [NH3+]CCC[N@H+]1CC[C@H](O)C1 61710182 169184216 /nfs/dbraw/zinc/18/42/16/169184216.db2.gz NDZINGHRTXRLEX-ZETCQYMHSA-N 2 1 144.218 -0.598 20 0 ABADMP [NH3+]CC[N@@H+]1CC[C@H](CCO)C1 98209774 169187936 /nfs/dbraw/zinc/18/79/36/169187936.db2.gz XCKOLKCWTGEEPB-MRVPVSSYSA-N 2 1 158.245 -0.351 20 0 ABADMP [NH3+]CC[N@H+]1CC[C@H](CCO)C1 98209774 169187938 /nfs/dbraw/zinc/18/79/38/169187938.db2.gz XCKOLKCWTGEEPB-MRVPVSSYSA-N 2 1 158.245 -0.351 20 0 ABADMP NCC[N@@H+]1CC[C@@H]2C[NH2+]C[C@@H]2CC1 335395781 169188453 /nfs/dbraw/zinc/18/84/53/169188453.db2.gz KOAMXLGKLRCDJQ-AOOOYVTPSA-N 2 1 183.299 -0.124 20 0 ABADMP NCC[N@H+]1CC[C@@H]2C[NH2+]C[C@@H]2CC1 335395781 169188455 /nfs/dbraw/zinc/18/84/55/169188455.db2.gz KOAMXLGKLRCDJQ-AOOOYVTPSA-N 2 1 183.299 -0.124 20 0 ABADMP [NH3+]CC[N@@H+]1CC[C@@H]2C[NH2+]C[C@@H]2CC1 335395781 169188456 /nfs/dbraw/zinc/18/84/56/169188456.db2.gz KOAMXLGKLRCDJQ-AOOOYVTPSA-N 3 1 183.299 -0.124 20 0 ABADMP [NH3+]CC[N@H+]1CC[C@@H]2C[NH2+]C[C@@H]2CC1 335395781 169188458 /nfs/dbraw/zinc/18/84/58/169188458.db2.gz KOAMXLGKLRCDJQ-AOOOYVTPSA-N 3 1 183.299 -0.124 20 0 ABADMP [NH3+]CC[N@@H+]1CC[C@@H](CCO)C1 98209773 169188656 /nfs/dbraw/zinc/18/86/56/169188656.db2.gz XCKOLKCWTGEEPB-QMMMGPOBSA-N 2 1 158.245 -0.351 20 0 ABADMP [NH3+]CC[N@H+]1CC[C@@H](CCO)C1 98209773 169188657 /nfs/dbraw/zinc/18/86/57/169188657.db2.gz XCKOLKCWTGEEPB-QMMMGPOBSA-N 2 1 158.245 -0.351 20 0 ABADMP [NH3+]CC[NH2+]CCCCCO 51021229 169190212 /nfs/dbraw/zinc/19/02/12/169190212.db2.gz OKUGPIXNNBZAIS-UHFFFAOYSA-N 2 1 146.234 -0.303 20 0 ABADMP [NH3+]CC[NH2+]C1CCOCC1 37712804 169190707 /nfs/dbraw/zinc/19/07/07/169190707.db2.gz BCZUVRVTGSFKOW-UHFFFAOYSA-N 2 1 144.218 -0.286 20 0 ABADMP [NH3+]CC[C@@]1(O)CC[N@H+](C2CC2)C1 82633638 169194202 /nfs/dbraw/zinc/19/42/02/169194202.db2.gz SCGDBQFHWNZFMC-SECBINFHSA-N 2 1 170.256 -0.066 20 0 ABADMP [NH3+]CC[C@]1(O)CC[N@H+](C2CC2)C1 82633639 169196252 /nfs/dbraw/zinc/19/62/52/169196252.db2.gz SCGDBQFHWNZFMC-VIFPVBQESA-N 2 1 170.256 -0.066 20 0 ABADMP [NH3+]C[C@H]1CCC[N@@H+]1CCO 34582466 169214585 /nfs/dbraw/zinc/21/45/85/169214585.db2.gz JQXLWCCKZDDEMZ-SSDOTTSWSA-N 2 1 144.218 -0.598 20 0 ABADMP [NH3+]C[C@H]1CCC[N@H+]1CCO 34582466 169214586 /nfs/dbraw/zinc/21/45/86/169214586.db2.gz JQXLWCCKZDDEMZ-SSDOTTSWSA-N 2 1 144.218 -0.598 20 0 ABADMP [NH3+][C@@]12C[NH2+]C[C@@H]1C2 34599256 169262933 /nfs/dbraw/zinc/26/29/33/169262933.db2.gz LFBVRERINNDIEJ-WHFBIAKZSA-N 2 1 98.149 -0.693 20 0 ABADMP [NH3+][C@]12C[NH2+]C[C@H]1C2 72231569 169282107 /nfs/dbraw/zinc/28/21/07/169282107.db2.gz LFBVRERINNDIEJ-RFZPGFLSSA-N 2 1 98.149 -0.693 20 0 ABADMP O=C1CC[N@H+](C2CC[NH2+]CC2)CCN1 21982455 169374511 /nfs/dbraw/zinc/37/45/11/169374511.db2.gz SJFGTKYMEANZJW-UHFFFAOYSA-N 2 1 197.282 -0.440 20 0 ABADMP [NH3+]CC1CC[NH+]([C@H]2CCOC2=O)CC1 44513185 171090535 /nfs/dbraw/zinc/09/05/35/171090535.db2.gz YDQYTKQTCFZCSG-VIFPVBQESA-N 2 1 198.266 -0.027 20 0 ABADMP [NH3+]CC1CC[NH+]([C@@H]2CCOC2=O)CC1 44513183 171090652 /nfs/dbraw/zinc/09/06/52/171090652.db2.gz YDQYTKQTCFZCSG-SECBINFHSA-N 2 1 198.266 -0.027 20 0 ABADMP [NH3+]CC(=O)N[C@@H]1CC[N@H+](C2CC2)C1 44726700 171091351 /nfs/dbraw/zinc/09/13/51/171091351.db2.gz IQMYNTUABFUDTB-SSDOTTSWSA-N 2 1 183.255 -0.702 20 0 ABADMP [NH3+]CC(=O)N[C@H]1CC[N@H+](C2CC2)C1 44726699 171091698 /nfs/dbraw/zinc/09/16/98/171091698.db2.gz IQMYNTUABFUDTB-ZETCQYMHSA-N 2 1 183.255 -0.702 20 0 ABADMP C[N@H+]1CCCC[C@@H]1CNC(N)=[NH2+] 52035722 171097616 /nfs/dbraw/zinc/09/76/16/171097616.db2.gz HFIUHYGFYVXISK-SSDOTTSWSA-N 2 1 170.260 -0.046 20 0 ABADMP CN(C1CC[NH2+]CC1)C1C[NH+](C)C1 261508214 171187923 /nfs/dbraw/zinc/18/79/23/171187923.db2.gz QLQHUHRCTFNXCR-UHFFFAOYSA-N 2 1 183.299 -0.016 20 0 ABADMP CN(C)C(=O)CC[N@@H+]1CCC[NH2+]CC1 37897517 171192551 /nfs/dbraw/zinc/19/25/51/171192551.db2.gz YFENILLILHVMAW-UHFFFAOYSA-N 2 1 199.298 -0.240 20 0 ABADMP CN(C)C(=O)CC[N@H+]1CCC[NH2+]CC1 37897517 171192553 /nfs/dbraw/zinc/19/25/53/171192553.db2.gz YFENILLILHVMAW-UHFFFAOYSA-N 2 1 199.298 -0.240 20 0 ABADMP C[C@H]([NH3+])[C@@H]1CC[N@@H+]([C@@H](C)C(N)=O)C1 160614031 344172011 /nfs/dbraw/zinc/17/20/11/344172011.db2.gz SCPIKCMJTZXMGL-BIIVOSGPSA-N 2 1 185.271 -0.471 20 0 ABADMP C[C@H]([NH3+])[C@@H]1CC[N@H+]([C@@H](C)C(N)=O)C1 160614031 344172012 /nfs/dbraw/zinc/17/20/12/344172012.db2.gz SCPIKCMJTZXMGL-BIIVOSGPSA-N 2 1 185.271 -0.471 20 0 ABADMP C[C@H]1C[C@H]([NH3+])CC[N@@H+]1CC(=O)N(C)C 168959710 344340921 /nfs/dbraw/zinc/34/09/21/344340921.db2.gz DFTMAUDQLHCDPA-DTWKUNHWSA-N 2 1 199.298 -0.114 20 0 ABADMP C[C@H]1C[C@H]([NH3+])CC[N@H+]1CC(=O)N(C)C 168959710 344340922 /nfs/dbraw/zinc/34/09/22/344340922.db2.gz DFTMAUDQLHCDPA-DTWKUNHWSA-N 2 1 199.298 -0.114 20 0 ABADMP C[C@@H]1C[C@@H]([NH3+])CC[N@@H+]1CC(=O)N(C)C 168959792 344340925 /nfs/dbraw/zinc/34/09/25/344340925.db2.gz DFTMAUDQLHCDPA-BDAKNGLRSA-N 2 1 199.298 -0.114 20 0 ABADMP C[C@@H]1C[C@@H]([NH3+])CC[N@H+]1CC(=O)N(C)C 168959792 344340926 /nfs/dbraw/zinc/34/09/26/344340926.db2.gz DFTMAUDQLHCDPA-BDAKNGLRSA-N 2 1 199.298 -0.114 20 0 ABADMP C[C@H]1C[N@H+](C)CCN1C(=O)C(C)(C)[NH3+] 226401433 344501632 /nfs/dbraw/zinc/50/16/32/344501632.db2.gz CARAMLPNVLJGCH-QMMMGPOBSA-N 2 1 199.298 -0.114 20 0 ABADMP C[C@H]1C[N@@H+](C)CCN1C(=O)C(C)(C)[NH3+] 226401433 344501633 /nfs/dbraw/zinc/50/16/33/344501633.db2.gz CARAMLPNVLJGCH-QMMMGPOBSA-N 2 1 199.298 -0.114 20 0 ABADMP C[C@H]([NH3+])CC(=O)N1CC[N@H+](C)C[C@@H]1C 226402735 344501686 /nfs/dbraw/zinc/50/16/86/344501686.db2.gz ZVATUVPNUQQNOG-IUCAKERBSA-N 2 1 199.298 -0.114 20 0 ABADMP C[C@H]([NH3+])CC(=O)N1CC[N@@H+](C)C[C@@H]1C 226402735 344501687 /nfs/dbraw/zinc/50/16/87/344501687.db2.gz ZVATUVPNUQQNOG-IUCAKERBSA-N 2 1 199.298 -0.114 20 0 ABADMP C[C@H]1C[N@@H+](C)CCN1C(=O)C[C@@H](C)[NH3+] 226402730 344501817 /nfs/dbraw/zinc/50/18/17/344501817.db2.gz ZVATUVPNUQQNOG-BDAKNGLRSA-N 2 1 199.298 -0.114 20 0 ABADMP C[C@H]1C[N@H+](C)CCN1C(=O)C[C@@H](C)[NH3+] 226402730 344501819 /nfs/dbraw/zinc/50/18/19/344501819.db2.gz ZVATUVPNUQQNOG-BDAKNGLRSA-N 2 1 199.298 -0.114 20 0 ABADMP C[NH2+]CC(=O)N1CC[N@@H+](C)C[C@H]1C 226402104 344501849 /nfs/dbraw/zinc/50/18/49/344501849.db2.gz NPIVODCGLQHMQR-MRVPVSSYSA-N 2 1 185.271 -0.632 20 0 ABADMP [NH3+][C@@H]1CCC[C@@H]1[N@@H+]1CC[C@@H](O)C1 227056503 344520981 /nfs/dbraw/zinc/52/09/81/344520981.db2.gz RZBGJUJJPGPALM-HLTSFMKQSA-N 2 1 170.256 -0.067 20 0 ABADMP C[NH2+]CCC(=O)N1CC[N@H+](C)C[C@H]1C 234366717 344719042 /nfs/dbraw/zinc/71/90/42/344719042.db2.gz XKXSCPSQFVVZPP-SECBINFHSA-N 2 1 199.298 -0.242 20 0 ABADMP C[NH2+]CCC(=O)N1CC[N@@H+](C)C[C@H]1C 234366717 344719044 /nfs/dbraw/zinc/71/90/44/344719044.db2.gz XKXSCPSQFVVZPP-SECBINFHSA-N 2 1 199.298 -0.242 20 0 ABADMP C[C@@H](C[NH3+])C(=O)N1CC[N@H+](C)C[C@@H]1C 235724065 344764282 /nfs/dbraw/zinc/76/42/82/344764282.db2.gz MRDQAIBPSLMXFW-IUCAKERBSA-N 2 1 199.298 -0.256 20 0 ABADMP C[C@@H](C[NH3+])C(=O)N1CC[N@@H+](C)C[C@@H]1C 235724065 344764283 /nfs/dbraw/zinc/76/42/83/344764283.db2.gz MRDQAIBPSLMXFW-IUCAKERBSA-N 2 1 199.298 -0.256 20 0 ABADMP [NH3+]CC(=O)N[C@@H]1CC[N@H+]2CCCC[C@H]12 250803124 344841482 /nfs/dbraw/zinc/84/14/82/344841482.db2.gz BXBFDYVSSBXLTF-RKDXNWHRSA-N 2 1 197.282 -0.312 20 0 ABADMP C[N@H+]1CC[C@@](O)(C2(C[NH3+])CC2)C1 306328351 345205314 /nfs/dbraw/zinc/20/53/14/345205314.db2.gz LPFKFBFUSXKMRO-VIFPVBQESA-N 2 1 170.256 -0.208 20 0 ABADMP CNC(=[NH2+])NCCn1cc[nH+]c1C 307037652 345770703 /nfs/dbraw/zinc/77/07/03/345770703.db2.gz ZOXZGZJJWUQZHU-UHFFFAOYSA-N 2 1 181.243 -0.065 20 0 ABADMP C[NH+](C)CC(=O)NCC[N@@H+](C)C1CC1 589473786 346771031 /nfs/dbraw/zinc/77/10/31/346771031.db2.gz WJXFWQSDGVBKQG-UHFFFAOYSA-N 2 1 199.298 -0.242 20 0 ABADMP CCC[N@H+]1CCN2C(=O)[C@@H]([NH3+])C[C@H]2C1 594873970 346852028 /nfs/dbraw/zinc/85/20/28/346852028.db2.gz XXIKUJVNRQMLNI-IUCAKERBSA-N 2 1 197.282 -0.360 20 0 ABADMP Cn1ccc(C[N@H+](C)C[C@H](O)C[NH3+])c1 629648804 347353054 /nfs/dbraw/zinc/35/30/54/347353054.db2.gz WLIBRLICVIKQFE-SNVBAGLBSA-N 2 1 197.282 -0.224 20 0 ABADMP Cn1ccc(C[N@@H+](C)C[C@H](O)C[NH3+])c1 629648804 347353056 /nfs/dbraw/zinc/35/30/56/347353056.db2.gz WLIBRLICVIKQFE-SNVBAGLBSA-N 2 1 197.282 -0.224 20 0 ABADMP C[NH+]1CC(CC[NH3+])(n2cccn2)C1 536958795 325672682 /nfs/dbraw/zinc/67/26/82/325672682.db2.gz LRHHFIDOQCFFOP-UHFFFAOYSA-N 2 1 180.255 -0.127 20 0 ABADMP CC(C)[N@@H+](C)CC(=O)N1CC[NH2+]CC1 19483590 343056219 /nfs/dbraw/zinc/05/62/19/343056219.db2.gz TXJIZIIRFIXZBD-UHFFFAOYSA-N 2 1 199.298 -0.242 20 0 ABADMP CN(C)C(=O)C[N@@H+]1CCC[C@@H](C[NH3+])C1 19843094 343061911 /nfs/dbraw/zinc/06/19/11/343061911.db2.gz QZBKBEJSHGNXHL-VIFPVBQESA-N 2 1 199.298 -0.255 20 0 ABADMP CN(C)C(=O)C[N@H+]1CCC[C@@H](C[NH3+])C1 19843094 343061915 /nfs/dbraw/zinc/06/19/15/343061915.db2.gz QZBKBEJSHGNXHL-VIFPVBQESA-N 2 1 199.298 -0.255 20 0 ABADMP C[C@H](C(=O)N(C)C)[NH+]1CCC([NH3+])CC1 26516810 343089642 /nfs/dbraw/zinc/08/96/42/343089642.db2.gz MZTRKZLJXQGPIE-MRVPVSSYSA-N 2 1 199.298 -0.114 20 0 ABADMP CC1(C)C[NH2+]C[C@@H]1[NH3+] 34075365 343109672 /nfs/dbraw/zinc/10/96/72/343109672.db2.gz PSOSCZPVIGSAAZ-YFKPBYRVSA-N 2 1 114.192 -0.057 20 0 ABADMP C[NH2+]CC(=O)N1CC[NH+](C(C)C)CC1 36190090 343141777 /nfs/dbraw/zinc/14/17/77/343141777.db2.gz CDQCODGKTXKGKL-UHFFFAOYSA-N 2 1 199.298 -0.242 20 0 ABADMP CC1(C)C[NH2+]C[C@H]1[NH3+] 36458499 343146110 /nfs/dbraw/zinc/14/61/10/343146110.db2.gz PSOSCZPVIGSAAZ-RXMQYKEDSA-N 2 1 114.192 -0.057 20 0 ABADMP CC[C@@H]([NH3+])C(=O)N1CC[NH+](C)CC1 36871015 343151475 /nfs/dbraw/zinc/15/14/75/343151475.db2.gz YWUVFSWGFDGQMQ-MRVPVSSYSA-N 2 1 185.271 -0.502 20 0 ABADMP CC[C@H]([NH3+])C(=O)N1CCC[N@@H+](C)CC1 36871486 343151650 /nfs/dbraw/zinc/15/16/50/343151650.db2.gz VMNGPKFMBDYJBH-VIFPVBQESA-N 2 1 199.298 -0.112 20 0 ABADMP CC[C@H]([NH3+])C(=O)N1CC[NH+](C)CC1 36871014 343151672 /nfs/dbraw/zinc/15/16/72/343151672.db2.gz YWUVFSWGFDGQMQ-QMMMGPOBSA-N 2 1 185.271 -0.502 20 0 ABADMP C[C@H]([NH3+])CC(=O)N1CC[NH+](C)CC1 37475634 343170327 /nfs/dbraw/zinc/17/03/27/343170327.db2.gz XREZNYOPDZQONC-QMMMGPOBSA-N 2 1 185.271 -0.502 20 0 ABADMP C[C@H]([NH3+])CC(=O)N1CCC[N@@H+](C)CC1 37476038 343170509 /nfs/dbraw/zinc/17/05/09/343170509.db2.gz MRGMXBAZPSLVFE-VIFPVBQESA-N 2 1 199.298 -0.112 20 0 ABADMP C[C@H]([NH3+])C(=O)N1CC[NH+](C2CC2)CC1 37826998 343178472 /nfs/dbraw/zinc/17/84/72/343178472.db2.gz LSXIYFYVMBYSHN-QMMMGPOBSA-N 2 1 197.282 -0.360 20 0 ABADMP CN(C)C(=O)CC[N@@H+](C)CCC[NH3+] 37897721 343179997 /nfs/dbraw/zinc/17/99/97/343179997.db2.gz XKCACTVFHFQKOY-UHFFFAOYSA-N 2 1 187.287 -0.255 20 0 ABADMP C[N@H+](CC1CC1)C[C@H](O)C[NH3+] 37925348 343181597 /nfs/dbraw/zinc/18/15/97/343181597.db2.gz UYEBLKPCIBQJMI-MRVPVSSYSA-N 2 1 158.245 -0.352 20 0 ABADMP C[N@H+](CC1CC1)C[C@@H](O)C[NH3+] 37925349 343182078 /nfs/dbraw/zinc/18/20/78/343182078.db2.gz UYEBLKPCIBQJMI-QMMMGPOBSA-N 2 1 158.245 -0.352 20 0 ABADMP C[N@H+]1CCC[C@H](NC(=O)CC[NH3+])C1 40673661 343220467 /nfs/dbraw/zinc/22/04/67/343220467.db2.gz GDOQDDGGGGMZFZ-QMMMGPOBSA-N 2 1 185.271 -0.454 20 0 ABADMP C[N@H+]1CCC[C@@H](NC(=O)CC[NH3+])C1 40673662 343220688 /nfs/dbraw/zinc/22/06/88/343220688.db2.gz GDOQDDGGGGMZFZ-MRVPVSSYSA-N 2 1 185.271 -0.454 20 0 ABADMP COC[C@H](C)[N@@H+](C)C[C@H](O)C[NH3+] 42518016 343244915 /nfs/dbraw/zinc/24/49/15/343244915.db2.gz XNXAPYXBXMADAS-JGVFFNPUSA-N 2 1 176.260 -0.727 20 0 ABADMP COC[C@@H](C)[N@@H+](C)C[C@H](O)C[NH3+] 42518017 343244974 /nfs/dbraw/zinc/24/49/74/343244974.db2.gz XNXAPYXBXMADAS-HTQZYQBOSA-N 2 1 176.260 -0.727 20 0 ABADMP C[NH2+]CCC(=O)N1CCC[N@@H+](C)CC1 43599952 343256649 /nfs/dbraw/zinc/25/66/49/343256649.db2.gz VNKDBWLBAONWLB-UHFFFAOYSA-N 2 1 199.298 -0.240 20 0 ABADMP C[C@H]([NH3+])C(=O)N[C@H]1CC[N@H+](C2CC2)C1 44726703 343268969 /nfs/dbraw/zinc/26/89/69/343268969.db2.gz GAAVETUBXLUBPX-YUMQZZPRSA-N 2 1 197.282 -0.314 20 0 ABADMP C[C@H]([NH3+])C(=O)N[C@@H]1CC[N@H+](C2CC2)C1 44726701 343268977 /nfs/dbraw/zinc/26/89/77/343268977.db2.gz GAAVETUBXLUBPX-JGVFFNPUSA-N 2 1 197.282 -0.314 20 0 ABADMP C[C@H](C[NH3+])C(=O)N1CC[NH+](C)CC1 44795639 343269035 /nfs/dbraw/zinc/26/90/35/343269035.db2.gz ZFNDILAGBPTUER-MRVPVSSYSA-N 2 1 185.271 -0.645 20 0 ABADMP C[C@H](C[NH3+])C(=O)N1CCC[N@@H+](C)CC1 44799498 343269479 /nfs/dbraw/zinc/26/94/79/343269479.db2.gz AQNHQJZAYZVYAM-SECBINFHSA-N 2 1 199.298 -0.255 20 0 ABADMP C[C@H](O)C[N@H+]1CC[C@H](C[NH3+])C1 50249319 343280560 /nfs/dbraw/zinc/28/05/60/343280560.db2.gz HFSZRXZSEZVQFC-JGVFFNPUSA-N 2 1 158.245 -0.352 20 0 ABADMP CN(C)C(=O)CC[N@H+]1CC[C@H](C[NH3+])C1 50249334 343280590 /nfs/dbraw/zinc/28/05/90/343280590.db2.gz UPUGQSUZCYRZHL-SECBINFHSA-N 2 1 199.298 -0.255 20 0 ABADMP C[N@H+]1CCCN(C(=O)[C@@H]2C[C@@H]2[NH3+])CC1 50457912 343283136 /nfs/dbraw/zinc/28/31/36/343283136.db2.gz IURQFTKVFANMBD-BDAKNGLRSA-N 2 1 197.282 -0.502 20 0 ABADMP C[NH+]1CCN(C(=O)[C@@H]2C[C@@H]2[NH3+])CC1 50456178 343283245 /nfs/dbraw/zinc/28/32/45/343283245.db2.gz TYSIDIVOEUAZHX-SFYZADRCSA-N 2 1 183.255 -0.892 20 0 ABADMP C[N@H+]1CC[C@H](CNC(N)=[NH2+])C1 51691775 343291903 /nfs/dbraw/zinc/29/19/03/343291903.db2.gz HCKYDZSMXXCBEM-ZCFIWIBFSA-N 2 1 156.233 -0.579 20 0 ABADMP CC[N@H+]1CC[C@H](CNC(N)=[NH2+])C1 51691803 343291965 /nfs/dbraw/zinc/29/19/65/343291965.db2.gz STJAZIKTFQANJY-SSDOTTSWSA-N 2 1 170.260 -0.189 20 0 ABADMP CNC(=[NH2+])NC[C@@H]1CC[N@@H+](C)C1 51691778 343291970 /nfs/dbraw/zinc/29/19/70/343291970.db2.gz HCZBDZMZPLPLGA-ZETCQYMHSA-N 2 1 170.260 -0.318 20 0 ABADMP C[C@H](CNC(N)=[NH2+])[NH+](C)C 52020130 343298245 /nfs/dbraw/zinc/29/82/45/343298245.db2.gz OKILELKXOGVTTD-RXMQYKEDSA-N 2 1 144.222 -0.580 20 0 ABADMP C[C@@H]([NH3+])C(=O)NCC[N@@H+](C)C1CC1 59931373 343349143 /nfs/dbraw/zinc/34/91/43/343349143.db2.gz NIKOKZWTUDAMIJ-SSDOTTSWSA-N 2 1 185.271 -0.456 20 0 ABADMP C[N@@H+](CCNC(=O)CCC[NH3+])C1CC1 59931349 343349153 /nfs/dbraw/zinc/34/91/53/343349153.db2.gz HLTBVNDFSYZIEF-UHFFFAOYSA-N 2 1 199.298 -0.064 20 0 ABADMP C[N@@H+](CCNC(=O)C(C)(C)[NH3+])C1CC1 59931537 343349175 /nfs/dbraw/zinc/34/91/75/343349175.db2.gz HEQYZTGNRQTOMV-UHFFFAOYSA-N 2 1 199.298 -0.066 20 0 ABADMP C[N@@H+](CCNC(=O)CC[NH3+])C1CC1 59931344 343349207 /nfs/dbraw/zinc/34/92/07/343349207.db2.gz PHRYIHYASYZNDK-UHFFFAOYSA-N 2 1 185.271 -0.454 20 0 ABADMP C[C@H]([NH3+])C(=O)NCC[N@@H+](C)C1CC1 59931366 343349239 /nfs/dbraw/zinc/34/92/39/343349239.db2.gz NIKOKZWTUDAMIJ-ZETCQYMHSA-N 2 1 185.271 -0.456 20 0 ABADMP C[NH2+]CC(=O)NCC[N@@H+](C)C1CC1 59931442 343349270 /nfs/dbraw/zinc/34/92/70/343349270.db2.gz SYHSJSLJEWYUGC-UHFFFAOYSA-N 2 1 185.271 -0.584 20 0 ABADMP C[N@@H+](CCNC(=O)C[NH3+])C1CC1 59931341 343349359 /nfs/dbraw/zinc/34/93/59/343349359.db2.gz JTDBJFRQGJYEPG-UHFFFAOYSA-N 2 1 171.244 -0.845 20 0 ABADMP [NH3+][C@@H]1CCC[C@H]1[N@@H+]1CC[C@H](O)C1 61711391 343362496 /nfs/dbraw/zinc/36/24/96/343362496.db2.gz RZBGJUJJPGPALM-DJLDLDEBSA-N 2 1 170.256 -0.067 20 0 ABADMP COCCC[N@@H+](C)C[C@@H](O)C[NH3+] 62030254 343370074 /nfs/dbraw/zinc/37/00/74/343370074.db2.gz VVNGQVDHJMSYRM-QMMMGPOBSA-N 2 1 176.260 -0.726 20 0 ABADMP COCCC[N@@H+](C)C[C@H](O)C[NH3+] 62030252 343370236 /nfs/dbraw/zinc/37/02/36/343370236.db2.gz VVNGQVDHJMSYRM-MRVPVSSYSA-N 2 1 176.260 -0.726 20 0 ABADMP [NH3+]CC[NH2+][C@H]1CCOC1 70967494 343545634 /nfs/dbraw/zinc/54/56/34/343545634.db2.gz BIXDQDRUWMSSTH-LURJTMIESA-N 2 1 130.191 -0.676 20 0 ABADMP [NH3+]CC[NH2+][C@@H]1CCOC1 70967492 343545717 /nfs/dbraw/zinc/54/57/17/343545717.db2.gz BIXDQDRUWMSSTH-ZCFIWIBFSA-N 2 1 130.191 -0.676 20 0 ABADMP C[NH2+]CC(=O)NC[C@H]1CCC[N@H+]1C 82276139 343598019 /nfs/dbraw/zinc/59/80/19/343598019.db2.gz CXRHXPADGKVVGO-MRVPVSSYSA-N 2 1 185.271 -0.584 20 0 ABADMP C[NH+](C)CCNC(=O)[C@@H]1CC[N@@H+](C)C1 82303057 343598577 /nfs/dbraw/zinc/59/85/77/343598577.db2.gz PRYCYONEQVLREQ-SECBINFHSA-N 2 1 199.298 -0.384 20 0 ABADMP CC[C@@H](C(N)=O)[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 82383800 343599485 /nfs/dbraw/zinc/59/94/85/343599485.db2.gz KQHSOMRWLPTSJU-YIZRAAEISA-N 2 1 197.282 -0.599 20 0 ABADMP CC[C@@H](C(N)=O)[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 82383800 343599488 /nfs/dbraw/zinc/59/94/88/343599488.db2.gz KQHSOMRWLPTSJU-YIZRAAEISA-N 2 1 197.282 -0.599 20 0 ABADMP CC[C@H](C(N)=O)[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 82383802 343599493 /nfs/dbraw/zinc/59/94/93/343599493.db2.gz KQHSOMRWLPTSJU-HRDYMLBCSA-N 2 1 197.282 -0.599 20 0 ABADMP CC[C@H](C(N)=O)[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 82383802 343599496 /nfs/dbraw/zinc/59/94/96/343599496.db2.gz KQHSOMRWLPTSJU-HRDYMLBCSA-N 2 1 197.282 -0.599 20 0 ABADMP CC[C@@H](O)C[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 82491783 343605238 /nfs/dbraw/zinc/60/52/38/343605238.db2.gz SQNZWIYWVMNRFW-KXUCPTDWSA-N 2 1 184.283 -0.092 20 0 ABADMP CC[C@H](O)C[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 82491781 343605363 /nfs/dbraw/zinc/60/53/63/343605363.db2.gz SQNZWIYWVMNRFW-AEJSXWLSSA-N 2 1 184.283 -0.092 20 0 ABADMP CN(C)C(=O)CC[N@H+]1CCC[C@@H]1C[NH3+] 82595205 343607350 /nfs/dbraw/zinc/60/73/50/343607350.db2.gz GBAPFFWPKFVWQS-SECBINFHSA-N 2 1 199.298 -0.112 20 0 ABADMP C[C@@H]1C[C@@H]1C[N@@H+](C)C[C@H](O)C[NH3+] 82648239 343608918 /nfs/dbraw/zinc/60/89/18/343608918.db2.gz KXNIYOUPIONNQH-IWSPIJDZSA-N 2 1 172.272 -0.106 20 0 ABADMP C[C@@H]1C[C@H]1C[N@@H+](C)C[C@H](O)C[NH3+] 82648241 343608998 /nfs/dbraw/zinc/60/89/98/343608998.db2.gz KXNIYOUPIONNQH-HRDYMLBCSA-N 2 1 172.272 -0.106 20 0 ABADMP CN(C)c1nc(NCC[NH3+])cc[nH+]1 82924202 343615304 /nfs/dbraw/zinc/61/53/04/343615304.db2.gz NNHHHFRKDNQCGF-UHFFFAOYSA-N 2 1 181.243 -0.087 20 0 ABADMP CNc1nc(N2CC[NH2+]CC2)cc[nH+]1 84453955 343637616 /nfs/dbraw/zinc/63/76/16/343637616.db2.gz JEIHXNYPJNYSJL-UHFFFAOYSA-N 2 1 193.254 -0.072 20 0 ABADMP COCC[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 88287963 343669827 /nfs/dbraw/zinc/66/98/27/343669827.db2.gz GRZUOWOGXRSXQO-DTORHVGOSA-N 2 1 170.256 -0.216 20 0 ABADMP OCCC[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 88288223 343670053 /nfs/dbraw/zinc/67/00/53/343670053.db2.gz USAMFQWMWJCGQX-DTORHVGOSA-N 2 1 170.256 -0.480 20 0 ABADMP C[N@@H+]1CC[C@H](c2nnc(C[NH3+])o2)C1 95828866 343687510 /nfs/dbraw/zinc/68/75/10/343687510.db2.gz OWGTWCRMETUWIX-LURJTMIESA-N 2 1 182.227 -0.053 20 0 ABADMP C[N@H+]1CC[C@H](c2nnc(C[NH3+])o2)C1 95828866 343687512 /nfs/dbraw/zinc/68/75/12/343687512.db2.gz OWGTWCRMETUWIX-LURJTMIESA-N 2 1 182.227 -0.053 20 0 ABADMP C[N@H+]1CC[C@@H](c2nnc(CC[NH3+])o2)C1 95828869 343687539 /nfs/dbraw/zinc/68/75/39/343687539.db2.gz ZPGHMQMSUXTQRW-SSDOTTSWSA-N 2 1 196.254 -0.010 20 0 ABADMP C[N@@H+]1CC[C@@H](c2nnc(C[NH3+])o2)C1 95828867 343687609 /nfs/dbraw/zinc/68/76/09/343687609.db2.gz OWGTWCRMETUWIX-ZCFIWIBFSA-N 2 1 182.227 -0.053 20 0 ABADMP C[N@H+]1CC[C@@H](c2nnc(C[NH3+])o2)C1 95828867 343687612 /nfs/dbraw/zinc/68/76/12/343687612.db2.gz OWGTWCRMETUWIX-ZCFIWIBFSA-N 2 1 182.227 -0.053 20 0 ABADMP C[N@H+]1CC[C@H](c2nnc(CC[NH3+])o2)C1 95828868 343687792 /nfs/dbraw/zinc/68/77/92/343687792.db2.gz ZPGHMQMSUXTQRW-ZETCQYMHSA-N 2 1 196.254 -0.010 20 0 ABADMP CC(C)[N@H+]1CCCN(C(=O)C[NH3+])CC1 108311505 343752344 /nfs/dbraw/zinc/75/23/44/343752344.db2.gz STWVULVSOMSYMW-UHFFFAOYSA-N 2 1 199.298 -0.112 20 0 ABADMP CNC(=O)C[N@@H+]1C[C@H](C[NH3+])C[C@H]1C 126904198 343799758 /nfs/dbraw/zinc/79/97/58/343799758.db2.gz NRSDYRPVPAEGTD-SFYZADRCSA-N 2 1 185.271 -0.599 20 0 ABADMP CNC(=O)C[N@@H+]1C[C@@H](C[NH3+])C[C@@H]1C 126903997 343799811 /nfs/dbraw/zinc/79/98/11/343799811.db2.gz NRSDYRPVPAEGTD-JGVFFNPUSA-N 2 1 185.271 -0.599 20 0 ABADMP CNC(=O)C[N@H+]1C[C@@H](C[NH3+])C[C@@H]1C 126903997 343799813 /nfs/dbraw/zinc/79/98/13/343799813.db2.gz NRSDYRPVPAEGTD-JGVFFNPUSA-N 2 1 185.271 -0.599 20 0 ABADMP C[C@H]1C[C@H](C[NH3+])C[N@H+]1CC(=O)N(C)C 126919313 343800412 /nfs/dbraw/zinc/80/04/12/343800412.db2.gz HVFWHZVFFYGGTG-DTWKUNHWSA-N 2 1 199.298 -0.256 20 0 ABADMP [NH3+]CC(=O)N[C@@H]1CC[N@H+]2CCC[C@H]2C1 132901221 343907129 /nfs/dbraw/zinc/90/71/29/343907129.db2.gz OYYNUZYPOWLGLP-BDAKNGLRSA-N 2 1 197.282 -0.312 20 0 ABADMP [NH3+]CC(=O)N[C@@H]1CC[N@H+]2CCC[C@@H]2C1 132900979 343907151 /nfs/dbraw/zinc/90/71/51/343907151.db2.gz OYYNUZYPOWLGLP-RKDXNWHRSA-N 2 1 197.282 -0.312 20 0 ABADMP C[NH2+]CC(=O)N[C@@H]1CC[N@@H+](C)[C@H](C)C1 132941982 343908081 /nfs/dbraw/zinc/90/80/81/343908081.db2.gz IIJBORTULRXAON-RKDXNWHRSA-N 2 1 199.298 -0.195 20 0 ABADMP C[C@@H]([NH3+])C(=O)N[C@@H]1CC[N@@H+](C)[C@H](C)C1 132943568 343908162 /nfs/dbraw/zinc/90/81/62/343908162.db2.gz AYUOVASSOUASKJ-IWSPIJDZSA-N 2 1 199.298 -0.068 20 0 ABADMP C[NH2+]CC(=O)N[C@H]1CC[N@@H+](C)[C@H](C)C1 132942380 343908283 /nfs/dbraw/zinc/90/82/83/343908283.db2.gz IIJBORTULRXAON-BDAKNGLRSA-N 2 1 199.298 -0.195 20 0 ABADMP C[C@@H]([NH3+])C(=O)N[C@H]1CC[N@@H+](C)[C@H](C)C1 132943971 343908314 /nfs/dbraw/zinc/90/83/14/343908314.db2.gz AYUOVASSOUASKJ-HLTSFMKQSA-N 2 1 199.298 -0.068 20 0 ABADMP C[NH2+]CC(=O)N[C@H]1CC[N@@H+](C)[C@@H](C)C1 132942560 343908327 /nfs/dbraw/zinc/90/83/27/343908327.db2.gz IIJBORTULRXAON-IUCAKERBSA-N 2 1 199.298 -0.195 20 0 ABADMP C[NH2+]CC(=O)N[C@@H]1CC[N@@H+](C)[C@@H](C)C1 132942169 343908340 /nfs/dbraw/zinc/90/83/40/343908340.db2.gz IIJBORTULRXAON-DTWKUNHWSA-N 2 1 199.298 -0.195 20 0 ABADMP C[C@H]1C[C@H](NC(=O)[C@@H](C)[NH3+])CC[N@H+]1C 132943776 343908373 /nfs/dbraw/zinc/90/83/73/343908373.db2.gz AYUOVASSOUASKJ-DJLDLDEBSA-N 2 1 199.298 -0.068 20 0 ABADMP C[C@H]1C[C@@H](NC(=O)[C@@H](C)[NH3+])CC[N@H+]1C 132944178 343908436 /nfs/dbraw/zinc/90/84/36/343908436.db2.gz AYUOVASSOUASKJ-YIZRAAEISA-N 2 1 199.298 -0.068 20 0 ABADMP C[C@@H]1C[C@@H](NC(=O)C[NH3+])CC[N@H+]1C 132961245 343908650 /nfs/dbraw/zinc/90/86/50/343908650.db2.gz SYROQXUJFCUSHX-SFYZADRCSA-N 2 1 185.271 -0.456 20 0 ABADMP C[C@H]1C[C@H](NC(=O)C[NH3+])CC[N@H+]1C 132961070 343908657 /nfs/dbraw/zinc/90/86/57/343908657.db2.gz SYROQXUJFCUSHX-JGVFFNPUSA-N 2 1 185.271 -0.456 20 0 ABADMP C[C@H]([NH3+])C(=O)N[C@H]1CC[N@@H+](C)[C@@H](C)C1 132962290 343908675 /nfs/dbraw/zinc/90/86/75/343908675.db2.gz AYUOVASSOUASKJ-CIUDSAMLSA-N 2 1 199.298 -0.068 20 0 ABADMP C[C@@H]1C[C@H](NC(=O)C[NH3+])CC[N@H+]1C 132960909 343908704 /nfs/dbraw/zinc/90/87/04/343908704.db2.gz SYROQXUJFCUSHX-HTQZYQBOSA-N 2 1 185.271 -0.456 20 0 ABADMP C[C@H]1C[C@@H](NC(=O)C[NH3+])CC[N@H+]1C 132961477 343908712 /nfs/dbraw/zinc/90/87/12/343908712.db2.gz SYROQXUJFCUSHX-YUMQZZPRSA-N 2 1 185.271 -0.456 20 0 ABADMP C[C@H]([NH3+])C(=O)N[C@H]1CC[N@@H+](C)[C@H](C)C1 132962081 343908853 /nfs/dbraw/zinc/90/88/53/343908853.db2.gz AYUOVASSOUASKJ-VGMNWLOBSA-N 2 1 199.298 -0.068 20 0 ABADMP C[C@H]([NH3+])C(=O)N[C@@H]1CC[N@@H+](C)[C@H](C)C1 132961687 343908979 /nfs/dbraw/zinc/90/89/79/343908979.db2.gz AYUOVASSOUASKJ-HRDYMLBCSA-N 2 1 199.298 -0.068 20 0 ABADMP C[C@@H]1C[C@H]([NH3+])CC[N@H+]1CCO 134153510 343934886 /nfs/dbraw/zinc/93/48/86/343934886.db2.gz XJORWEJJDIVCCQ-HTQZYQBOSA-N 2 1 158.245 -0.210 20 0 ABADMP C[C@H]1C[C@H]([NH3+])CC[N@H+]1CCO 134153723 343935197 /nfs/dbraw/zinc/93/51/97/343935197.db2.gz XJORWEJJDIVCCQ-JGVFFNPUSA-N 2 1 158.245 -0.210 20 0 ABADMP C[C@@H]1C[C@@H]([NH3+])CC[N@H+]1CCO 134153935 343935241 /nfs/dbraw/zinc/93/52/41/343935241.db2.gz XJORWEJJDIVCCQ-SFYZADRCSA-N 2 1 158.245 -0.210 20 0 ABADMP C[C@H]1C[C@@H]([NH3+])CC[N@H+]1CCO 134154140 343935268 /nfs/dbraw/zinc/93/52/68/343935268.db2.gz XJORWEJJDIVCCQ-YUMQZZPRSA-N 2 1 158.245 -0.210 20 0 ABADMP CC[N@H+]1CC[C@@H](CNC(N)=[NH2+])C1 141489351 344006170 /nfs/dbraw/zinc/00/61/70/344006170.db2.gz STJAZIKTFQANJY-ZETCQYMHSA-N 2 1 170.260 -0.189 20 0 ABADMP C[N@H+]1C[C@H]2[C@H](C[NH3+])[C@H]2C1 142823350 344015411 /nfs/dbraw/zinc/01/54/11/344015411.db2.gz CLCMPLSWMPZJHD-POBXSPIYSA-N 2 1 126.203 -0.247 20 0 ABADMP C[NH+](C)CC(=O)N1CCC[N@H+](C)CC1 146157156 344038699 /nfs/dbraw/zinc/03/86/99/344038699.db2.gz SOISCIYFGUFIRR-UHFFFAOYSA-N 2 1 199.298 -0.288 20 0 ABADMP C[NH+](C)CC(=O)N1CCC[N@@H+](C)CC1 146157156 344038703 /nfs/dbraw/zinc/03/87/03/344038703.db2.gz SOISCIYFGUFIRR-UHFFFAOYSA-N 2 1 199.298 -0.288 20 0 ABADMP CCN1CCN(C(=O)CN(C)C)CC1 147133441 344043243 /nfs/dbraw/zinc/04/32/43/344043243.db2.gz DBFANYJYRZMVMI-UHFFFAOYSA-N 2 1 199.298 -0.288 20 0 ABADMP C[N@H+]1C[C@@H](O)C[C@@H]1CN 147568484 344044272 /nfs/dbraw/zinc/04/42/72/344044272.db2.gz ZPOXBKJTQMEVHK-RITPCOANSA-N 2 1 130.191 -0.990 20 0 ABADMP C[N@H+]1C[C@H](O)C[C@@H]1CN 147568247 344044535 /nfs/dbraw/zinc/04/45/35/344044535.db2.gz ZPOXBKJTQMEVHK-PHDIDXHHSA-N 2 1 130.191 -0.990 20 0 ABADMP C[NH+]1CCN(C(=O)[C@H]2C[C@H]([NH3+])C2)CC1 148059966 344047240 /nfs/dbraw/zinc/04/72/40/344047240.db2.gz OPCSVELQYJMFDA-DTORHVGOSA-N 2 1 197.282 -0.502 20 0 ABADMP C[C@@H]1C[C@@](O)(CC[NH3+])C[N@H+]1C 148226815 344051110 /nfs/dbraw/zinc/05/11/10/344051110.db2.gz LKSASQUZVLCOCN-SFYZADRCSA-N 2 1 158.245 -0.210 20 0 ABADMP C[C@H]1C[C@](O)(CC[NH3+])C[N@H+]1C 148226576 344051224 /nfs/dbraw/zinc/05/12/24/344051224.db2.gz LKSASQUZVLCOCN-JGVFFNPUSA-N 2 1 158.245 -0.210 20 0 ABADMP C[C@@H]1C[C@](O)(CC[NH3+])C[N@H+]1C 148226376 344051304 /nfs/dbraw/zinc/05/13/04/344051304.db2.gz LKSASQUZVLCOCN-HTQZYQBOSA-N 2 1 158.245 -0.210 20 0 ABADMP C[C@H]1C[C@@](O)(CC[NH3+])C[N@H+]1C 148227029 344051618 /nfs/dbraw/zinc/05/16/18/344051618.db2.gz LKSASQUZVLCOCN-YUMQZZPRSA-N 2 1 158.245 -0.210 20 0 ABADMP C[C@H]([NH3+])[C@@H]1CC[N@H+](CC(N)=O)C1 157391343 344104755 /nfs/dbraw/zinc/10/47/55/344104755.db2.gz HVPHQLLINLXYGB-NKWVEPMBSA-N 2 1 171.244 -0.859 20 0 ABADMP C[C@H]([NH3+])[C@@H]1CC[N@@H+](CC(N)=O)C1 157391343 344104758 /nfs/dbraw/zinc/10/47/58/344104758.db2.gz HVPHQLLINLXYGB-NKWVEPMBSA-N 2 1 171.244 -0.859 20 0 ABADMP C[C@H]([NH3+])[C@@H]1CC[N@@H+](CCO)C1 157386502 344104816 /nfs/dbraw/zinc/10/48/16/344104816.db2.gz WRHPJMHDEZUCLS-JGVFFNPUSA-N 2 1 158.245 -0.352 20 0 ABADMP C[C@@H]([NH3+])[C@H]1CC[N@@H+](CCO)C1 157386913 344104831 /nfs/dbraw/zinc/10/48/31/344104831.db2.gz WRHPJMHDEZUCLS-SFYZADRCSA-N 2 1 158.245 -0.352 20 0 ABADMP C[C@@H]([NH3+])[C@@H]1CC[N@@H+](CCO)C1 157386643 344104865 /nfs/dbraw/zinc/10/48/65/344104865.db2.gz WRHPJMHDEZUCLS-HTQZYQBOSA-N 2 1 158.245 -0.352 20 0 ABADMP C[C@@H]([NH3+])[C@@H]1CC[N@H+](CC(N)=O)C1 157391472 344104890 /nfs/dbraw/zinc/10/48/90/344104890.db2.gz HVPHQLLINLXYGB-RNFRBKRXSA-N 2 1 171.244 -0.859 20 0 ABADMP C[C@@H]([NH3+])[C@@H]1CC[N@@H+](CC(N)=O)C1 157391472 344104892 /nfs/dbraw/zinc/10/48/92/344104892.db2.gz HVPHQLLINLXYGB-RNFRBKRXSA-N 2 1 171.244 -0.859 20 0 ABADMP C[C@H]([NH3+])[C@H]1CC[N@@H+](CCO)C1 157386778 344104901 /nfs/dbraw/zinc/10/49/01/344104901.db2.gz WRHPJMHDEZUCLS-YUMQZZPRSA-N 2 1 158.245 -0.352 20 0 ABADMP C[C@@H]([NH3+])[C@H]1CC[N@H+](CC(N)=O)C1 157391760 344105001 /nfs/dbraw/zinc/10/50/01/344105001.db2.gz HVPHQLLINLXYGB-RQJHMYQMSA-N 2 1 171.244 -0.859 20 0 ABADMP C[C@@H]([NH3+])[C@H]1CC[N@@H+](CC(N)=O)C1 157391760 344105003 /nfs/dbraw/zinc/10/50/03/344105003.db2.gz HVPHQLLINLXYGB-RQJHMYQMSA-N 2 1 171.244 -0.859 20 0 ABADMP C[C@H]([NH3+])[C@H]1CC[N@H+](CC(N)=O)C1 157391623 344105124 /nfs/dbraw/zinc/10/51/24/344105124.db2.gz HVPHQLLINLXYGB-BQBZGAKWSA-N 2 1 171.244 -0.859 20 0 ABADMP C[C@H]([NH3+])[C@H]1CC[N@@H+](CC(N)=O)C1 157391623 344105127 /nfs/dbraw/zinc/10/51/27/344105127.db2.gz HVPHQLLINLXYGB-BQBZGAKWSA-N 2 1 171.244 -0.859 20 0 ABADMP CNC(=O)C[N@@H+]1CC[C@@H]([C@@H](C)[NH3+])C1 160601526 344171318 /nfs/dbraw/zinc/17/13/18/344171318.db2.gz WEEJYGIFWJRGIS-HTQZYQBOSA-N 2 1 185.271 -0.599 20 0 ABADMP CNC(=O)C[N@H+]1CC[C@@H]([C@@H](C)[NH3+])C1 160601526 344171320 /nfs/dbraw/zinc/17/13/20/344171320.db2.gz WEEJYGIFWJRGIS-HTQZYQBOSA-N 2 1 185.271 -0.599 20 0 ABADMP CNC(=O)C[N@@H+]1CC[C@H]([C@@H](C)[NH3+])C1 160601783 344171444 /nfs/dbraw/zinc/17/14/44/344171444.db2.gz WEEJYGIFWJRGIS-SFYZADRCSA-N 2 1 185.271 -0.599 20 0 ABADMP CNC(=O)C[N@H+]1CC[C@H]([C@@H](C)[NH3+])C1 160601783 344171446 /nfs/dbraw/zinc/17/14/46/344171446.db2.gz WEEJYGIFWJRGIS-SFYZADRCSA-N 2 1 185.271 -0.599 20 0 ABADMP CNC(=O)C[N@@H+]1CC[C@H]([C@H](C)[NH3+])C1 160601648 344171483 /nfs/dbraw/zinc/17/14/83/344171483.db2.gz WEEJYGIFWJRGIS-YUMQZZPRSA-N 2 1 185.271 -0.599 20 0 ABADMP CNC(=O)C[N@H+]1CC[C@H]([C@H](C)[NH3+])C1 160601648 344171486 /nfs/dbraw/zinc/17/14/86/344171486.db2.gz WEEJYGIFWJRGIS-YUMQZZPRSA-N 2 1 185.271 -0.599 20 0 ABADMP CNC(=O)C[N@@H+]1CC[C@@H]([C@H](C)[NH3+])C1 160601393 344171514 /nfs/dbraw/zinc/17/15/14/344171514.db2.gz WEEJYGIFWJRGIS-JGVFFNPUSA-N 2 1 185.271 -0.599 20 0 ABADMP CNC(=O)C[N@H+]1CC[C@@H]([C@H](C)[NH3+])C1 160601393 344171515 /nfs/dbraw/zinc/17/15/15/344171515.db2.gz WEEJYGIFWJRGIS-JGVFFNPUSA-N 2 1 185.271 -0.599 20 0 ABADMP C[C@H]([NH3+])[C@H]1CC[N@@H+]([C@@H](C)C(N)=O)C1 160614280 344171829 /nfs/dbraw/zinc/17/18/29/344171829.db2.gz SCPIKCMJTZXMGL-FXQIFTODSA-N 2 1 185.271 -0.471 20 0 ABADMP C[C@H]([NH3+])[C@H]1CC[N@H+]([C@@H](C)C(N)=O)C1 160614280 344171832 /nfs/dbraw/zinc/17/18/32/344171832.db2.gz SCPIKCMJTZXMGL-FXQIFTODSA-N 2 1 185.271 -0.471 20 0 ABADMP C[C@@H]([NH3+])[C@@H](C)C(=O)N1CC[NH+](C)CC1 164939689 344255019 /nfs/dbraw/zinc/25/50/19/344255019.db2.gz CZWUTSVSIQJTPZ-RKDXNWHRSA-N 2 1 199.298 -0.256 20 0 ABADMP C[C@H]([NH3+])[C@H](C)C(=O)N1CC[NH+](C)CC1 164939802 344255251 /nfs/dbraw/zinc/25/52/51/344255251.db2.gz CZWUTSVSIQJTPZ-IUCAKERBSA-N 2 1 199.298 -0.256 20 0 ABADMP C[C@H](C(=O)N1CC[NH+](C)CC1)[C@@H](C)[NH3+] 164939583 344255254 /nfs/dbraw/zinc/25/52/54/344255254.db2.gz CZWUTSVSIQJTPZ-DTWKUNHWSA-N 2 1 199.298 -0.256 20 0 ABADMP C[C@H]([NH3+])[C@@H](C)C(=O)N1CC[NH+](C)CC1 164939917 344255334 /nfs/dbraw/zinc/25/53/34/344255334.db2.gz CZWUTSVSIQJTPZ-BDAKNGLRSA-N 2 1 199.298 -0.256 20 0 ABADMP C[C@H]1C[C@@H]([NH3+])CC[N@@H+]1CC(=O)N(C)C 168959871 344340967 /nfs/dbraw/zinc/34/09/67/344340967.db2.gz DFTMAUDQLHCDPA-IUCAKERBSA-N 2 1 199.298 -0.114 20 0 ABADMP C[C@H]1C[C@@H]([NH3+])CC[N@H+]1CC(=O)N(C)C 168959871 344340970 /nfs/dbraw/zinc/34/09/70/344340970.db2.gz DFTMAUDQLHCDPA-IUCAKERBSA-N 2 1 199.298 -0.114 20 0 ABADMP C[C@@H]1C[C@H]([NH3+])CC[N@@H+]1CC(=O)N(C)C 168959619 344341105 /nfs/dbraw/zinc/34/11/05/344341105.db2.gz DFTMAUDQLHCDPA-RKDXNWHRSA-N 2 1 199.298 -0.114 20 0 ABADMP C[C@@H]1C[C@H]([NH3+])CC[N@H+]1CC(=O)N(C)C 168959619 344341106 /nfs/dbraw/zinc/34/11/06/344341106.db2.gz DFTMAUDQLHCDPA-RKDXNWHRSA-N 2 1 199.298 -0.114 20 0 ABADMP CC(C)[N@@H+](C)CC(=O)N1CC[C@@H]([NH3+])C1 202810750 344367710 /nfs/dbraw/zinc/36/77/10/344367710.db2.gz JJNPFEFWBVYLSP-SECBINFHSA-N 2 1 199.298 -0.114 20 0 ABADMP CC(C)[N@@H+](C)CC(=O)N1CC[C@H]([NH3+])C1 202810739 344367776 /nfs/dbraw/zinc/36/77/76/344367776.db2.gz JJNPFEFWBVYLSP-VIFPVBQESA-N 2 1 199.298 -0.114 20 0 ABADMP CN(C)CC(=O)NC[C@H]1CCC[N@H+]1C 210936609 344377324 /nfs/dbraw/zinc/37/73/24/344377324.db2.gz IASZOJCGWNUYKE-SECBINFHSA-N 2 1 199.298 -0.242 20 0 ABADMP C[NH+](C)CC(=O)NC[C@H]1CCC[N@H+]1C 210936609 344377328 /nfs/dbraw/zinc/37/73/28/344377328.db2.gz IASZOJCGWNUYKE-SECBINFHSA-N 2 1 199.298 -0.242 20 0 ABADMP NCC[NH+]1CCC(C[NH3+])CC1 217749596 344405776 /nfs/dbraw/zinc/40/57/76/344405776.db2.gz PHKIYEBNUHTLRX-UHFFFAOYSA-N 2 1 157.261 -0.384 20 0 ABADMP [NH3+]CC[NH+]1CCC(C[NH3+])CC1 217749596 344405777 /nfs/dbraw/zinc/40/57/77/344405777.db2.gz PHKIYEBNUHTLRX-UHFFFAOYSA-N 3 1 157.261 -0.384 20 0 ABADMP C[N@H+]1CCC[C@@H]1CNC(=O)CC[NH3+] 224045049 344465857 /nfs/dbraw/zinc/46/58/57/344465857.db2.gz NGLAOJVEYAGLPU-MRVPVSSYSA-N 2 1 185.271 -0.454 20 0 ABADMP C[N@H+]1CCC[C@@H]1CNC(=O)CCC[NH3+] 224045193 344465986 /nfs/dbraw/zinc/46/59/86/344465986.db2.gz YMDYSIMEDHTAJK-SECBINFHSA-N 2 1 199.298 -0.064 20 0 ABADMP C[N@H+]1CCC[C@@H]1CNC(=O)C(C)(C)[NH3+] 224048910 344466026 /nfs/dbraw/zinc/46/60/26/344466026.db2.gz RYZFLLFPVSIAJP-MRVPVSSYSA-N 2 1 199.298 -0.066 20 0 ABADMP C[C@@H](O)C[N@H+]1CC[C@@H](C[NH3+])C1 224229018 344467553 /nfs/dbraw/zinc/46/75/53/344467553.db2.gz HFSZRXZSEZVQFC-SFYZADRCSA-N 2 1 158.245 -0.352 20 0 ABADMP C[C@H](O)C[N@H+]1CC[C@@H](C[NH3+])C1 224229073 344467639 /nfs/dbraw/zinc/46/76/39/344467639.db2.gz HFSZRXZSEZVQFC-YUMQZZPRSA-N 2 1 158.245 -0.352 20 0 ABADMP CNC(=O)[C@H]1CCC[N@H+](C[C@@H](C)[NH3+])C1 226317355 344498442 /nfs/dbraw/zinc/49/84/42/344498442.db2.gz CEBPPVLENMWTRS-BDAKNGLRSA-N 2 1 199.298 -0.208 20 0 ABADMP CNC(=O)[C@H]1CCC[N@@H+](C[C@@H](C)[NH3+])C1 226317355 344498443 /nfs/dbraw/zinc/49/84/43/344498443.db2.gz CEBPPVLENMWTRS-BDAKNGLRSA-N 2 1 199.298 -0.208 20 0 ABADMP CNC(=O)[C@@H]1CCC[N@H+](C[C@@H](C)[NH3+])C1 226317350 344498603 /nfs/dbraw/zinc/49/86/03/344498603.db2.gz CEBPPVLENMWTRS-RKDXNWHRSA-N 2 1 199.298 -0.208 20 0 ABADMP CNC(=O)[C@@H]1CCC[N@@H+](C[C@@H](C)[NH3+])C1 226317350 344498604 /nfs/dbraw/zinc/49/86/04/344498604.db2.gz CEBPPVLENMWTRS-RKDXNWHRSA-N 2 1 199.298 -0.208 20 0 ABADMP C[N@H+]1CCC[C@@H]1CNC(N)=[NH2+] 226329972 344499291 /nfs/dbraw/zinc/49/92/91/344499291.db2.gz YAFRDBHOKTZDNI-ZCFIWIBFSA-N 2 1 156.233 -0.436 20 0 ABADMP C[C@H]([NH3+])C(=O)N1CC[N@H+](C)C[C@@H]1C 226402132 344501584 /nfs/dbraw/zinc/50/15/84/344501584.db2.gz VNWPQWHPEXHJON-YUMQZZPRSA-N 2 1 185.271 -0.504 20 0 ABADMP C[C@H]([NH3+])C(=O)N1CC[N@@H+](C)C[C@@H]1C 226402132 344501585 /nfs/dbraw/zinc/50/15/85/344501585.db2.gz VNWPQWHPEXHJON-YUMQZZPRSA-N 2 1 185.271 -0.504 20 0 ABADMP C[N@H+]1CCC[C@@H]1CNC(=O)C1([NH3+])CC1 226393932 344501647 /nfs/dbraw/zinc/50/16/47/344501647.db2.gz ISXHOPKYBCMWBG-MRVPVSSYSA-N 2 1 197.282 -0.312 20 0 ABADMP C[C@H]1C[N@H+](C)CCN1C(=O)CCC[NH3+] 226402843 344501703 /nfs/dbraw/zinc/50/17/03/344501703.db2.gz GWIWGYLYXWTWJB-VIFPVBQESA-N 2 1 199.298 -0.112 20 0 ABADMP C[C@H]1C[N@@H+](C)CCN1C(=O)CCC[NH3+] 226402843 344501704 /nfs/dbraw/zinc/50/17/04/344501704.db2.gz GWIWGYLYXWTWJB-VIFPVBQESA-N 2 1 199.298 -0.112 20 0 ABADMP C[C@H]([NH3+])C(=O)N1CC[N@H+](C)C[C@H]1C 226402599 344501823 /nfs/dbraw/zinc/50/18/23/344501823.db2.gz VNWPQWHPEXHJON-SFYZADRCSA-N 2 1 185.271 -0.504 20 0 ABADMP C[C@H]([NH3+])C(=O)N1CC[N@@H+](C)C[C@H]1C 226402599 344501824 /nfs/dbraw/zinc/50/18/24/344501824.db2.gz VNWPQWHPEXHJON-SFYZADRCSA-N 2 1 185.271 -0.504 20 0 ABADMP CC[C@H]([NH3+])C(=O)N1CC[N@H+](C)C[C@@H]1C 226402161 344501841 /nfs/dbraw/zinc/50/18/41/344501841.db2.gz FGZINRZYXTVLMT-IUCAKERBSA-N 2 1 199.298 -0.114 20 0 ABADMP CC[C@H]([NH3+])C(=O)N1CC[N@@H+](C)C[C@@H]1C 226402161 344501842 /nfs/dbraw/zinc/50/18/42/344501842.db2.gz FGZINRZYXTVLMT-IUCAKERBSA-N 2 1 199.298 -0.114 20 0 ABADMP C[NH2+]CC(=O)N1CC[N@H+](C)C[C@H]1C 226402104 344501847 /nfs/dbraw/zinc/50/18/47/344501847.db2.gz NPIVODCGLQHMQR-MRVPVSSYSA-N 2 1 185.271 -0.632 20 0 ABADMP C[C@H]1C[N@@H+](C)CCN1C(=O)[C@@H](C)[NH3+] 226402129 344501855 /nfs/dbraw/zinc/50/18/55/344501855.db2.gz VNWPQWHPEXHJON-JGVFFNPUSA-N 2 1 185.271 -0.504 20 0 ABADMP C[C@H]1C[N@H+](C)CCN1C(=O)[C@@H](C)[NH3+] 226402129 344501857 /nfs/dbraw/zinc/50/18/57/344501857.db2.gz VNWPQWHPEXHJON-JGVFFNPUSA-N 2 1 185.271 -0.504 20 0 ABADMP C[C@H]1C[N@H+](C)CCN1C(=O)CC[NH3+] 226402827 344501887 /nfs/dbraw/zinc/50/18/87/344501887.db2.gz SBBJNLFZCLZHGX-QMMMGPOBSA-N 2 1 185.271 -0.502 20 0 ABADMP C[C@H]1C[N@@H+](C)CCN1C(=O)CC[NH3+] 226402827 344501888 /nfs/dbraw/zinc/50/18/88/344501888.db2.gz SBBJNLFZCLZHGX-QMMMGPOBSA-N 2 1 185.271 -0.502 20 0 ABADMP CC[C@H]([NH3+])C(=O)N1CC[N@H+](C)C[C@H]1C 226402579 344501941 /nfs/dbraw/zinc/50/19/41/344501941.db2.gz FGZINRZYXTVLMT-BDAKNGLRSA-N 2 1 199.298 -0.114 20 0 ABADMP CC[C@H]([NH3+])C(=O)N1CC[N@@H+](C)C[C@H]1C 226402579 344501942 /nfs/dbraw/zinc/50/19/42/344501942.db2.gz FGZINRZYXTVLMT-BDAKNGLRSA-N 2 1 199.298 -0.114 20 0 ABADMP C[C@@H]1C[N@H+](C)CCN1C(=O)C(C)(C)[NH3+] 226401428 344501954 /nfs/dbraw/zinc/50/19/54/344501954.db2.gz CARAMLPNVLJGCH-MRVPVSSYSA-N 2 1 199.298 -0.114 20 0 ABADMP C[C@@H]1C[N@@H+](C)CCN1C(=O)C(C)(C)[NH3+] 226401428 344501955 /nfs/dbraw/zinc/50/19/55/344501955.db2.gz CARAMLPNVLJGCH-MRVPVSSYSA-N 2 1 199.298 -0.114 20 0 ABADMP C[NH2+]CC(=O)N1CC[N@H+](C)C[C@@H]1C 226402097 344501993 /nfs/dbraw/zinc/50/19/93/344501993.db2.gz NPIVODCGLQHMQR-QMMMGPOBSA-N 2 1 185.271 -0.632 20 0 ABADMP C[NH2+]CC(=O)N1CC[N@@H+](C)C[C@@H]1C 226402097 344501995 /nfs/dbraw/zinc/50/19/95/344501995.db2.gz NPIVODCGLQHMQR-QMMMGPOBSA-N 2 1 185.271 -0.632 20 0 ABADMP C[C@@H]1C[N@H+](C)CCN1C(=O)CCC[NH3+] 226402836 344502001 /nfs/dbraw/zinc/50/20/01/344502001.db2.gz GWIWGYLYXWTWJB-SECBINFHSA-N 2 1 199.298 -0.112 20 0 ABADMP C[C@@H]1C[N@@H+](C)CCN1C(=O)CCC[NH3+] 226402836 344502002 /nfs/dbraw/zinc/50/20/02/344502002.db2.gz GWIWGYLYXWTWJB-SECBINFHSA-N 2 1 199.298 -0.112 20 0 ABADMP CC[C@H](C(N)=O)[N@@H+]1CC[C@@H]([NH3+])[C@@H](C)C1 227068678 344520753 /nfs/dbraw/zinc/52/07/53/344520753.db2.gz UJQWKIQMUYMNTB-DJLDLDEBSA-N 2 1 199.298 -0.081 20 0 ABADMP CC[C@H](C(N)=O)[N@H+]1CC[C@@H]([NH3+])[C@@H](C)C1 227068678 344520754 /nfs/dbraw/zinc/52/07/54/344520754.db2.gz UJQWKIQMUYMNTB-DJLDLDEBSA-N 2 1 199.298 -0.081 20 0 ABADMP [NH3+][C@@H]1CCC[C@@H]1[N@H+]1CC[C@@H](O)C1 227056503 344520983 /nfs/dbraw/zinc/52/09/83/344520983.db2.gz RZBGJUJJPGPALM-HLTSFMKQSA-N 2 1 170.256 -0.067 20 0 ABADMP [NH3+][C@@H]1CCC[C@H]1[N@@H+]1CC[C@@H](O)C1 227056511 344521102 /nfs/dbraw/zinc/52/11/02/344521102.db2.gz RZBGJUJJPGPALM-IWSPIJDZSA-N 2 1 170.256 -0.067 20 0 ABADMP [NH3+][C@@H]1CCC[C@H]1[N@H+]1CC[C@@H](O)C1 227056511 344521104 /nfs/dbraw/zinc/52/11/04/344521104.db2.gz RZBGJUJJPGPALM-IWSPIJDZSA-N 2 1 170.256 -0.067 20 0 ABADMP C1CC(CN[C@H]2CC[NH2+]C2)CC[NH2+]1 231372608 344652187 /nfs/dbraw/zinc/65/21/87/344652187.db2.gz UXKWTPHDBPTMQD-JTQLQIEISA-N 2 1 183.299 -0.063 20 0 ABADMP C1CC(CN[C@@H]2CC[NH2+]C2)CC[NH2+]1 231372580 344652491 /nfs/dbraw/zinc/65/24/91/344652491.db2.gz UXKWTPHDBPTMQD-SNVBAGLBSA-N 2 1 183.299 -0.063 20 0 ABADMP C[NH2+]CCC(=O)N1CC[N@H+](C)C[C@@H]1C 234366704 344719199 /nfs/dbraw/zinc/71/91/99/344719199.db2.gz XKXSCPSQFVVZPP-VIFPVBQESA-N 2 1 199.298 -0.242 20 0 ABADMP C[NH2+]CCC(=O)N1CC[N@@H+](C)C[C@@H]1C 234366704 344719201 /nfs/dbraw/zinc/71/92/01/344719201.db2.gz XKXSCPSQFVVZPP-VIFPVBQESA-N 2 1 199.298 -0.242 20 0 ABADMP CO[C@H]1C[N@H+](CCC[NH3+])C[C@H]1OC 234793410 344727609 /nfs/dbraw/zinc/72/76/09/344727609.db2.gz YMLJFLFPFPPSHE-DTORHVGOSA-N 2 1 188.271 -0.319 20 0 ABADMP C[C@@H]1CN2C(=[NH+]CC[C@H]2C[NH3+])N1 235392501 344747381 /nfs/dbraw/zinc/74/73/81/344747381.db2.gz ADDAFGYOYATYRL-RQJHMYQMSA-N 2 1 168.244 -0.633 20 0 ABADMP C[C@@H]1CN2C(=[NH+]CC[C@@H]2C[NH3+])N1 235392327 344747391 /nfs/dbraw/zinc/74/73/91/344747391.db2.gz ADDAFGYOYATYRL-RNFRBKRXSA-N 2 1 168.244 -0.633 20 0 ABADMP C[C@H]1CN2C(=[NH+]CC[C@@H]2C[NH3+])N1 235684676 344763167 /nfs/dbraw/zinc/76/31/67/344763167.db2.gz ADDAFGYOYATYRL-NKWVEPMBSA-N 2 1 168.244 -0.633 20 0 ABADMP C[C@H]1CN2C(=[NH+]CC[C@H]2C[NH3+])N1 235684780 344763279 /nfs/dbraw/zinc/76/32/79/344763279.db2.gz ADDAFGYOYATYRL-BQBZGAKWSA-N 2 1 168.244 -0.633 20 0 ABADMP C[C@H]1C[N@@H+](C)CCN1C(=O)[C@H](C)C[NH3+] 235725499 344764881 /nfs/dbraw/zinc/76/48/81/344764881.db2.gz MRDQAIBPSLMXFW-BDAKNGLRSA-N 2 1 199.298 -0.256 20 0 ABADMP C[C@H]1C[N@H+](C)CCN1C(=O)[C@H](C)C[NH3+] 235725499 344764884 /nfs/dbraw/zinc/76/48/84/344764884.db2.gz MRDQAIBPSLMXFW-BDAKNGLRSA-N 2 1 199.298 -0.256 20 0 ABADMP C[C@H]1C[N@@H+](C)[C@H](C)CN1CC[NH3+] 238389977 344804672 /nfs/dbraw/zinc/80/46/72/344804672.db2.gz IQIXVNYIXLJSCX-BDAKNGLRSA-N 2 1 171.288 -0.031 20 0 ABADMP C[C@H]1CCC[N@H+]1CCNC(N)=[NH2+] 238442797 344807260 /nfs/dbraw/zinc/80/72/60/344807260.db2.gz RQLMQTQCIOLEQG-ZETCQYMHSA-N 2 1 170.260 -0.046 20 0 ABADMP NC(=[NH2+])NCC[NH+]1CC=CC1 238584294 344814328 /nfs/dbraw/zinc/81/43/28/344814328.db2.gz XMMUNXBCTICRRM-UHFFFAOYSA-N 2 1 154.217 -0.659 20 0 ABADMP [NH3+]CC(=O)N[C@H]1CC[N@H+]2CCCC[C@H]12 250803122 344841322 /nfs/dbraw/zinc/84/13/22/344841322.db2.gz BXBFDYVSSBXLTF-DTWKUNHWSA-N 2 1 197.282 -0.312 20 0 ABADMP CC[C@H](C(N)=O)[NH+]1C[C@@H]2C[NH2+]C[C@H]2C1 251213731 344849367 /nfs/dbraw/zinc/84/93/67/344849367.db2.gz KQHSOMRWLPTSJU-XHNCKOQMSA-N 2 1 197.282 -0.599 20 0 ABADMP CC[C@H](C(N)=O)[N@@H+]1CC[C@H]([NH3+])[C@@H](C)C1 251245181 344850386 /nfs/dbraw/zinc/85/03/86/344850386.db2.gz UJQWKIQMUYMNTB-XHNCKOQMSA-N 2 1 199.298 -0.081 20 0 ABADMP CC[C@H](C(N)=O)[N@H+]1CC[C@H]([NH3+])[C@@H](C)C1 251245181 344850387 /nfs/dbraw/zinc/85/03/87/344850387.db2.gz UJQWKIQMUYMNTB-XHNCKOQMSA-N 2 1 199.298 -0.081 20 0 ABADMP CC[C@H](C(N)=O)[N@@H+]1CC[C@@H]([NH3+])[C@H](C)C1 251245177 344850633 /nfs/dbraw/zinc/85/06/33/344850633.db2.gz UJQWKIQMUYMNTB-IWSPIJDZSA-N 2 1 199.298 -0.081 20 0 ABADMP CC[C@H](C(N)=O)[N@H+]1CC[C@@H]([NH3+])[C@H](C)C1 251245177 344850634 /nfs/dbraw/zinc/85/06/34/344850634.db2.gz UJQWKIQMUYMNTB-IWSPIJDZSA-N 2 1 199.298 -0.081 20 0 ABADMP C[C@H]([NH3+])[C@H]1CCC[N@@H+]([C@H](C)C(N)=O)C1 251440788 344854054 /nfs/dbraw/zinc/85/40/54/344854054.db2.gz ATFALTQOUIWLRT-YIZRAAEISA-N 2 1 199.298 -0.081 20 0 ABADMP C[C@H]([NH3+])[C@H]1CCC[N@H+]([C@H](C)C(N)=O)C1 251440788 344854056 /nfs/dbraw/zinc/85/40/56/344854056.db2.gz ATFALTQOUIWLRT-YIZRAAEISA-N 2 1 199.298 -0.081 20 0 ABADMP C[C@H]([NH3+])[C@@H]1CCC[N@@H+]([C@H](C)C(N)=O)C1 251440786 344854128 /nfs/dbraw/zinc/85/41/28/344854128.db2.gz ATFALTQOUIWLRT-DJLDLDEBSA-N 2 1 199.298 -0.081 20 0 ABADMP C[C@H]([NH3+])[C@@H]1CCC[N@H+]([C@H](C)C(N)=O)C1 251440786 344854131 /nfs/dbraw/zinc/85/41/31/344854131.db2.gz ATFALTQOUIWLRT-DJLDLDEBSA-N 2 1 199.298 -0.081 20 0 ABADMP C[C@@H]1C[N@H+]([C@H](C)C(N)=O)CC[C@H]1[NH3+] 251558306 344857569 /nfs/dbraw/zinc/85/75/69/344857569.db2.gz BNVLXWZKIFZTNK-BWZBUEFSSA-N 2 1 185.271 -0.471 20 0 ABADMP C[C@@H]1C[N@@H+]([C@H](C)C(N)=O)CC[C@H]1[NH3+] 251558306 344857573 /nfs/dbraw/zinc/85/75/73/344857573.db2.gz BNVLXWZKIFZTNK-BWZBUEFSSA-N 2 1 185.271 -0.471 20 0 ABADMP C[C@@H]1C[N@H+]([C@H](C)C(N)=O)CC[C@@H]1[NH3+] 251558332 344857653 /nfs/dbraw/zinc/85/76/53/344857653.db2.gz BNVLXWZKIFZTNK-PRJMDXOYSA-N 2 1 185.271 -0.471 20 0 ABADMP C[C@@H]1C[N@@H+]([C@H](C)C(N)=O)CC[C@@H]1[NH3+] 251558332 344857655 /nfs/dbraw/zinc/85/76/55/344857655.db2.gz BNVLXWZKIFZTNK-PRJMDXOYSA-N 2 1 185.271 -0.471 20 0 ABADMP C[C@@H](C(N)=O)[N@@H+]1CC[C@@H]([NH3+])[C@H](C)C1 251558316 344857925 /nfs/dbraw/zinc/85/79/25/344857925.db2.gz BNVLXWZKIFZTNK-GJMOJQLCSA-N 2 1 185.271 -0.471 20 0 ABADMP C[C@@H](C(N)=O)[N@H+]1CC[C@@H]([NH3+])[C@H](C)C1 251558316 344857927 /nfs/dbraw/zinc/85/79/27/344857927.db2.gz BNVLXWZKIFZTNK-GJMOJQLCSA-N 2 1 185.271 -0.471 20 0 ABADMP CC[C@@H]1C[N@H+](CC(=O)NC)CC[C@H]1[NH3+] 251710690 344867678 /nfs/dbraw/zinc/86/76/78/344867678.db2.gz JMUROESFNJFZQX-RKDXNWHRSA-N 2 1 199.298 -0.208 20 0 ABADMP CC[C@@H]1C[N@@H+](CC(=O)NC)CC[C@H]1[NH3+] 251710690 344867681 /nfs/dbraw/zinc/86/76/81/344867681.db2.gz JMUROESFNJFZQX-RKDXNWHRSA-N 2 1 199.298 -0.208 20 0 ABADMP CC[C@H]1C[N@H+](CC(=O)NC)CC[C@H]1[NH3+] 251710688 344867688 /nfs/dbraw/zinc/86/76/88/344867688.db2.gz JMUROESFNJFZQX-DTWKUNHWSA-N 2 1 199.298 -0.208 20 0 ABADMP CC[C@H]1C[N@@H+](CC(=O)NC)CC[C@H]1[NH3+] 251710688 344867690 /nfs/dbraw/zinc/86/76/90/344867690.db2.gz JMUROESFNJFZQX-DTWKUNHWSA-N 2 1 199.298 -0.208 20 0 ABADMP C[C@H]1C[N@@H+](CCO)CC[C@H]1[NH3+] 251910248 344879764 /nfs/dbraw/zinc/87/97/64/344879764.db2.gz XCWCPRFHVMGTAP-JGVFFNPUSA-N 2 1 158.245 -0.352 20 0 ABADMP C[C@@H]1C[N@@H+](CCO)CC[C@H]1[NH3+] 251910245 344879988 /nfs/dbraw/zinc/87/99/88/344879988.db2.gz XCWCPRFHVMGTAP-HTQZYQBOSA-N 2 1 158.245 -0.352 20 0 ABADMP C[C@H]([NH3+])[C@@H]1CC[N@@H+]([C@H](C)C(N)=O)C1 252790069 344914210 /nfs/dbraw/zinc/91/42/10/344914210.db2.gz SCPIKCMJTZXMGL-XLPZGREQSA-N 2 1 185.271 -0.471 20 0 ABADMP C[C@H]([NH3+])[C@@H]1CC[N@H+]([C@H](C)C(N)=O)C1 252790069 344914211 /nfs/dbraw/zinc/91/42/11/344914211.db2.gz SCPIKCMJTZXMGL-XLPZGREQSA-N 2 1 185.271 -0.471 20 0 ABADMP C[C@H]([NH3+])[C@H]1CC[N@@H+]([C@H](C)C(N)=O)C1 252790068 344914222 /nfs/dbraw/zinc/91/42/22/344914222.db2.gz SCPIKCMJTZXMGL-RNJXMRFFSA-N 2 1 185.271 -0.471 20 0 ABADMP C[C@H]([NH3+])[C@H]1CC[N@H+]([C@H](C)C(N)=O)C1 252790068 344914224 /nfs/dbraw/zinc/91/42/24/344914224.db2.gz SCPIKCMJTZXMGL-RNJXMRFFSA-N 2 1 185.271 -0.471 20 0 ABADMP CNC(=O)[C@H]1CCC[N@H+](C[C@H](C)[NH3+])C1 299961111 344960575 /nfs/dbraw/zinc/96/05/75/344960575.db2.gz CEBPPVLENMWTRS-IUCAKERBSA-N 2 1 199.298 -0.208 20 0 ABADMP CNC(=O)[C@H]1CCC[N@@H+](C[C@H](C)[NH3+])C1 299961111 344960579 /nfs/dbraw/zinc/96/05/79/344960579.db2.gz CEBPPVLENMWTRS-IUCAKERBSA-N 2 1 199.298 -0.208 20 0 ABADMP CNC(=O)[C@@H]1CCC[N@H+](C[C@H](C)[NH3+])C1 299961110 344961001 /nfs/dbraw/zinc/96/10/01/344961001.db2.gz CEBPPVLENMWTRS-DTWKUNHWSA-N 2 1 199.298 -0.208 20 0 ABADMP CNC(=O)[C@@H]1CCC[N@@H+](C[C@H](C)[NH3+])C1 299961110 344961003 /nfs/dbraw/zinc/96/10/03/344961003.db2.gz CEBPPVLENMWTRS-DTWKUNHWSA-N 2 1 199.298 -0.208 20 0 ABADMP C[C@@H](O)C[N@H+]1C[C@@H]([NH3+])[C@H](C)C1 300206442 344970486 /nfs/dbraw/zinc/97/04/86/344970486.db2.gz WSPJXSYIVIOUFJ-BWZBUEFSSA-N 2 1 158.245 -0.354 20 0 ABADMP C[C@@H](O)C[N@@H+]1C[C@@H]([NH3+])[C@H](C)C1 300206442 344970488 /nfs/dbraw/zinc/97/04/88/344970488.db2.gz WSPJXSYIVIOUFJ-BWZBUEFSSA-N 2 1 158.245 -0.354 20 0 ABADMP C[C@H](O)C[N@H+]1C[C@@H]([NH3+])[C@H](C)C1 300206443 344970677 /nfs/dbraw/zinc/97/06/77/344970677.db2.gz WSPJXSYIVIOUFJ-GJMOJQLCSA-N 2 1 158.245 -0.354 20 0 ABADMP C[C@H](O)C[N@@H+]1C[C@@H]([NH3+])[C@H](C)C1 300206443 344970679 /nfs/dbraw/zinc/97/06/79/344970679.db2.gz WSPJXSYIVIOUFJ-GJMOJQLCSA-N 2 1 158.245 -0.354 20 0 ABADMP C[C@H]([NH3+])CN1CC[N@@H+](C)C[C@H]1C 300356416 344975857 /nfs/dbraw/zinc/97/58/57/344975857.db2.gz LDDXBJYEDXUCOR-DTWKUNHWSA-N 2 1 171.288 -0.031 20 0 ABADMP C[C@H]([NH3+])CC(=O)N1CC[N@H+](C)C[C@H]1C 300357484 344976122 /nfs/dbraw/zinc/97/61/22/344976122.db2.gz ZVATUVPNUQQNOG-DTWKUNHWSA-N 2 1 199.298 -0.114 20 0 ABADMP C[C@H]([NH3+])CC(=O)N1CC[N@@H+](C)C[C@H]1C 300357484 344976125 /nfs/dbraw/zinc/97/61/25/344976125.db2.gz ZVATUVPNUQQNOG-DTWKUNHWSA-N 2 1 199.298 -0.114 20 0 ABADMP C[C@H](C[NH3+])C(=O)N1CC[N@H+](C)C[C@H]1C 300356508 344976368 /nfs/dbraw/zinc/97/63/68/344976368.db2.gz MRDQAIBPSLMXFW-RKDXNWHRSA-N 2 1 199.298 -0.256 20 0 ABADMP C[C@H](C[NH3+])C(=O)N1CC[N@@H+](C)C[C@H]1C 300356508 344976370 /nfs/dbraw/zinc/97/63/70/344976370.db2.gz MRDQAIBPSLMXFW-RKDXNWHRSA-N 2 1 199.298 -0.256 20 0 ABADMP C[C@H](O)C[N@H+]1C[C@H]2CC[NH2+]C[C@H]2C1 306170531 345062159 /nfs/dbraw/zinc/06/21/59/345062159.db2.gz GZFMBZXDWNFWPH-AEJSXWLSSA-N 2 1 184.283 -0.092 20 0 ABADMP C[C@H](O)C[N@H+]1C[C@@H]2CC[NH2+]C[C@@H]2C1 306170534 345062267 /nfs/dbraw/zinc/06/22/67/345062267.db2.gz GZFMBZXDWNFWPH-LPEHRKFASA-N 2 1 184.283 -0.092 20 0 ABADMP C[C@H](O)C[NH2+][C@@H]1[C@@H]2C[C@@H]3[C@@H]1[NH2+]C[C@@H]3C2 306236615 345129167 /nfs/dbraw/zinc/12/91/67/345129167.db2.gz OHROKLVTVZIMRJ-OKDNFBLISA-N 2 1 196.294 -0.047 20 0 ABADMP C[C@H](O)C[NH2+][C@@H]1[C@H]2C[C@@H]3C[NH2+][C@@H]1[C@H]3C2 306236583 345129340 /nfs/dbraw/zinc/12/93/40/345129340.db2.gz OHROKLVTVZIMRJ-ALMWHKAHSA-N 2 1 196.294 -0.047 20 0 ABADMP C[C@H](O)C[NH2+][C@@H]1[C@@H]2C[C@H]3[C@H](C[NH2+][C@H]31)C2 306236610 345129574 /nfs/dbraw/zinc/12/95/74/345129574.db2.gz OHROKLVTVZIMRJ-IZOAKFFESA-N 2 1 196.294 -0.047 20 0 ABADMP O[C@H]1COC[C@H]1[NH2+]C1CC[NH2+]CC1 306244407 345136310 /nfs/dbraw/zinc/13/63/10/345136310.db2.gz ARYIZZVSSAQOLP-BDAKNGLRSA-N 2 1 186.255 -0.912 20 0 ABADMP C[N@H+]1CC[C@](O)(C2(C[NH3+])CC2)C1 306328348 345205331 /nfs/dbraw/zinc/20/53/31/345205331.db2.gz LPFKFBFUSXKMRO-SECBINFHSA-N 2 1 170.256 -0.208 20 0 ABADMP C[C@H]1C[C@H](NC(=O)C[NH3+])C[N@H+]1C1CC1 306433010 345292371 /nfs/dbraw/zinc/29/23/71/345292371.db2.gz VJXJUBDNAVAPNZ-YUMQZZPRSA-N 2 1 197.282 -0.314 20 0 ABADMP C[C@H]1C[C@@H](NC(=O)C[NH3+])C[N@H+]1C1CC1 306433008 345292524 /nfs/dbraw/zinc/29/25/24/345292524.db2.gz VJXJUBDNAVAPNZ-JGVFFNPUSA-N 2 1 197.282 -0.314 20 0 ABADMP OCC[N@H+]1CC[C@H]2[NH2+]CC[C@@H]2C1 306490212 345361569 /nfs/dbraw/zinc/36/15/69/345361569.db2.gz YITVRBMDGVPWOF-RKDXNWHRSA-N 2 1 170.256 -0.338 20 0 ABADMP OCC[N@H+]1CC[C@H]2[NH2+]CC[C@H]2C1 306490210 345361950 /nfs/dbraw/zinc/36/19/50/345361950.db2.gz YITVRBMDGVPWOF-DTWKUNHWSA-N 2 1 170.256 -0.338 20 0 ABADMP OCC[N@H+]1CC[C@@H]2[NH2+]CC[C@H]2C1 306490211 345362048 /nfs/dbraw/zinc/36/20/48/345362048.db2.gz YITVRBMDGVPWOF-IUCAKERBSA-N 2 1 170.256 -0.338 20 0 ABADMP OCC[N@H+]1CC[C@@H]2[NH2+]CC[C@@H]2C1 306490209 345362151 /nfs/dbraw/zinc/36/21/51/345362151.db2.gz YITVRBMDGVPWOF-BDAKNGLRSA-N 2 1 170.256 -0.338 20 0 ABADMP C[N@H+]1CC[C@@H]2CN(CC[NH3+])C[C@@H]2C1 306492900 345366080 /nfs/dbraw/zinc/36/60/80/345366080.db2.gz QVCGAQWLNQADNS-ZJUUUORDSA-N 2 1 183.299 -0.171 20 0 ABADMP C[C@H]([NH3+])C(=O)N1CC[N@@H+]2CC[C@H]1C2 306700186 345555563 /nfs/dbraw/zinc/55/55/63/345555563.db2.gz JFOLKIKEAMKDQV-YUMQZZPRSA-N 2 1 183.255 -0.750 20 0 ABADMP COc1ccncc1NC(=O)CN 306710850 345564305 /nfs/dbraw/zinc/56/43/05/345564305.db2.gz VGKRWVRJBPNCAR-UHFFFAOYSA-N 2 1 181.195 -0.013 20 0 ABADMP CNC(=O)C[N@@H+]1CC[C@](C)(C[NH3+])C1 306714432 345566697 /nfs/dbraw/zinc/56/66/97/345566697.db2.gz QNHHNOSATNYDSJ-SECBINFHSA-N 2 1 185.271 -0.597 20 0 ABADMP CNC(=O)C[N@H+]1CC[C@](C)(C[NH3+])C1 306714432 345566700 /nfs/dbraw/zinc/56/67/00/345566700.db2.gz QNHHNOSATNYDSJ-SECBINFHSA-N 2 1 185.271 -0.597 20 0 ABADMP CNC(=O)C[N@@H+]1CC[C@@](C)(C[NH3+])C1 306714434 345566984 /nfs/dbraw/zinc/56/69/84/345566984.db2.gz QNHHNOSATNYDSJ-VIFPVBQESA-N 2 1 185.271 -0.597 20 0 ABADMP CNC(=O)C[N@H+]1CC[C@@](C)(C[NH3+])C1 306714434 345566989 /nfs/dbraw/zinc/56/69/89/345566989.db2.gz QNHHNOSATNYDSJ-VIFPVBQESA-N 2 1 185.271 -0.597 20 0 ABADMP C[C@H]1[NH2+]CCC[C@H]1[NH2+]CCO 306778325 345608072 /nfs/dbraw/zinc/60/80/72/345608072.db2.gz OOTXYSPIHOBHFB-HTQZYQBOSA-N 2 1 158.245 -0.291 20 0 ABADMP C[C@@H]1[NH2+]CCC[C@@H]1[NH2+]CCO 306778331 345608254 /nfs/dbraw/zinc/60/82/54/345608254.db2.gz OOTXYSPIHOBHFB-YUMQZZPRSA-N 2 1 158.245 -0.291 20 0 ABADMP C[C@H]1[NH2+]CCC[C@@H]1[NH2+]CCO 306778329 345608272 /nfs/dbraw/zinc/60/82/72/345608272.db2.gz OOTXYSPIHOBHFB-SFYZADRCSA-N 2 1 158.245 -0.291 20 0 ABADMP C[C@@H]1[NH2+]CCC[C@H]1[NH2+]CCO 306778327 345608565 /nfs/dbraw/zinc/60/85/65/345608565.db2.gz OOTXYSPIHOBHFB-JGVFFNPUSA-N 2 1 158.245 -0.291 20 0 ABADMP CC(C)([NH3+])C[NH+]1CCC(C(N)=O)CC1 306792228 345618426 /nfs/dbraw/zinc/61/84/26/345618426.db2.gz DOKQWNWYAUCICR-UHFFFAOYSA-N 2 1 199.298 -0.079 20 0 ABADMP C[C@@]1(C[NH3+])CC[N@@H+](CCO)C1 307062938 345787567 /nfs/dbraw/zinc/78/75/67/345787567.db2.gz GQLQCMYPEWFFMP-QMMMGPOBSA-N 2 1 158.245 -0.351 20 0 ABADMP C[C@]1(C[NH3+])CC[N@@H+](CCO)C1 307062929 345787740 /nfs/dbraw/zinc/78/77/40/345787740.db2.gz GQLQCMYPEWFFMP-MRVPVSSYSA-N 2 1 158.245 -0.351 20 0 ABADMP NC(=[NH2+])NCC[NH+]1CCC1 307195782 345881347 /nfs/dbraw/zinc/88/13/47/345881347.db2.gz RXZNMKXLNDKEHQ-UHFFFAOYSA-N 2 1 142.206 -0.825 20 0 ABADMP C[NH+](C)C1CN(c2cc[nH+]c(N)n2)C1 307254409 345925957 /nfs/dbraw/zinc/92/59/57/345925957.db2.gz XUIBAQBRRHVPLS-UHFFFAOYSA-N 2 1 193.254 -0.191 20 0 ABADMP C[NH+]1CCN(C(=O)C2(C)C[NH2+]C2)CC1 307280545 345944217 /nfs/dbraw/zinc/94/42/17/345944217.db2.gz ZGJADXCYYPFCLX-UHFFFAOYSA-N 2 1 197.282 -0.630 20 0 ABADMP C[N@H+]1CCCN(C(=O)[C@H]2CC[NH2+]2)CC1 307379568 346005456 /nfs/dbraw/zinc/00/54/56/346005456.db2.gz YWRJZKDMPXALIE-SECBINFHSA-N 2 1 197.282 -0.488 20 0 ABADMP CN1CC[NH+]=C1NCC1([NH+](C)C)CC1 307394158 346014024 /nfs/dbraw/zinc/01/40/24/346014024.db2.gz MYNXEXMPHLUTTK-UHFFFAOYSA-N 2 1 196.298 -0.028 20 0 ABADMP OCC[N@H+]1CC[C@]2(CC[NH2+]C2)C1 307504078 346078794 /nfs/dbraw/zinc/07/87/94/346078794.db2.gz YAVUUMWXHJQUML-VIFPVBQESA-N 2 1 170.256 -0.336 20 0 ABADMP OCC[N@H+]1CC[C@@]2(CC[NH2+]C2)C1 307504077 346078821 /nfs/dbraw/zinc/07/88/21/346078821.db2.gz YAVUUMWXHJQUML-SECBINFHSA-N 2 1 170.256 -0.336 20 0 ABADMP OCC[N@H+]1C[C@@H]2CC[NH2+]C[C@@H]2C1 307531097 346094720 /nfs/dbraw/zinc/09/47/20/346094720.db2.gz STOKUYTYZDBEOK-DTWKUNHWSA-N 2 1 170.256 -0.480 20 0 ABADMP OCC[N@H+]1C[C@H]2CC[NH2+]C[C@H]2C1 307531095 346094987 /nfs/dbraw/zinc/09/49/87/346094987.db2.gz STOKUYTYZDBEOK-BDAKNGLRSA-N 2 1 170.256 -0.480 20 0 ABADMP CNC(=[NH2+])NCC1=CC[N@@H+](C)CC1 307561955 346113800 /nfs/dbraw/zinc/11/38/00/346113800.db2.gz JWBOBJBJGSLMKA-UHFFFAOYSA-N 2 1 182.271 -0.008 20 0 ABADMP C[N@@H+]1CC=C(CNC(N)=[NH2+])CC1 307568219 346117919 /nfs/dbraw/zinc/11/79/19/346117919.db2.gz SOYNEQIBHVLVEY-UHFFFAOYSA-N 2 1 168.244 -0.269 20 0 ABADMP [NH3+]C[C@H]1C[N@H+](CCO)CCCO1 307648404 346166319 /nfs/dbraw/zinc/16/63/19/346166319.db2.gz GNDDPVPAXCLLMY-QMMMGPOBSA-N 2 1 174.244 -0.972 20 0 ABADMP [NH3+]C[C@H]1C[N@@H+](CCO)CCCO1 307648404 346166322 /nfs/dbraw/zinc/16/63/22/346166322.db2.gz GNDDPVPAXCLLMY-QMMMGPOBSA-N 2 1 174.244 -0.972 20 0 ABADMP [NH3+]C[C@@H]1C[N@H+](CCO)CCCO1 307648402 346166391 /nfs/dbraw/zinc/16/63/91/346166391.db2.gz GNDDPVPAXCLLMY-MRVPVSSYSA-N 2 1 174.244 -0.972 20 0 ABADMP [NH3+]C[C@@H]1C[N@@H+](CCO)CCCO1 307648402 346166394 /nfs/dbraw/zinc/16/63/94/346166394.db2.gz GNDDPVPAXCLLMY-MRVPVSSYSA-N 2 1 174.244 -0.972 20 0 ABADMP CN(C)C(=O)C[N@@H+]1CC[C@@](C)(C[NH3+])C1 308467712 346305333 /nfs/dbraw/zinc/30/53/33/346305333.db2.gz ACOFOFNQVUDAGN-JTQLQIEISA-N 2 1 199.298 -0.255 20 0 ABADMP CN(C)C(=O)C[N@H+]1CC[C@@](C)(C[NH3+])C1 308467712 346305335 /nfs/dbraw/zinc/30/53/35/346305335.db2.gz ACOFOFNQVUDAGN-JTQLQIEISA-N 2 1 199.298 -0.255 20 0 ABADMP CN(C)C(=O)C[N@@H+]1CC[C@](C)(C[NH3+])C1 308467714 346306004 /nfs/dbraw/zinc/30/60/04/346306004.db2.gz ACOFOFNQVUDAGN-SNVBAGLBSA-N 2 1 199.298 -0.255 20 0 ABADMP CN(C)C(=O)C[N@H+]1CC[C@](C)(C[NH3+])C1 308467714 346306005 /nfs/dbraw/zinc/30/60/05/346306005.db2.gz ACOFOFNQVUDAGN-SNVBAGLBSA-N 2 1 199.298 -0.255 20 0 ABADMP Cc1[nH+]ccn1CCCNC(=O)C[NH3+] 308515177 346310402 /nfs/dbraw/zinc/31/04/02/346310402.db2.gz MMUHFZJPWHXKKE-UHFFFAOYSA-N 2 1 196.254 -0.343 20 0 ABADMP C[N@H+]1CC[C@@H]2CCN(C(=O)C[NH3+])[C@H]2C1 335375102 346392740 /nfs/dbraw/zinc/39/27/40/346392740.db2.gz LGTUYJCBHZEGMX-BDAKNGLRSA-N 2 1 197.282 -0.502 20 0 ABADMP C[N@H+]1CC[C@H]2CCN(C(=O)C[NH3+])[C@H]2C1 335375105 346392825 /nfs/dbraw/zinc/39/28/25/346392825.db2.gz LGTUYJCBHZEGMX-IUCAKERBSA-N 2 1 197.282 -0.502 20 0 ABADMP C[N@H+]1CC[C@@H]2CCN(C(=O)C[NH3+])[C@@H]2C1 335375107 346393055 /nfs/dbraw/zinc/39/30/55/346393055.db2.gz LGTUYJCBHZEGMX-RKDXNWHRSA-N 2 1 197.282 -0.502 20 0 ABADMP C[N@H+]1CC[C@H]2CCN(C(=O)C[NH3+])[C@@H]2C1 335375104 346393102 /nfs/dbraw/zinc/39/31/02/346393102.db2.gz LGTUYJCBHZEGMX-DTWKUNHWSA-N 2 1 197.282 -0.502 20 0 ABADMP CN(CC[NH3+])C(=O)[C@@H]1CSC[NH2+]1 335397719 346394329 /nfs/dbraw/zinc/39/43/29/346394329.db2.gz VYBFKURCXOJGSR-LURJTMIESA-N 2 1 189.284 -0.934 20 0 ABADMP CN(CC[NH3+])C(=O)[C@H]1CSC[NH2+]1 335397720 346394505 /nfs/dbraw/zinc/39/45/05/346394505.db2.gz VYBFKURCXOJGSR-ZCFIWIBFSA-N 2 1 189.284 -0.934 20 0 ABADMP CC(C)[C@H]1C[N@H+](C)CCN1C(=O)C[NH3+] 335473792 346399972 /nfs/dbraw/zinc/39/99/72/346399972.db2.gz FODZGLMYKMRDRA-SECBINFHSA-N 2 1 199.298 -0.256 20 0 ABADMP CC(C)[C@H]1C[N@@H+](C)CCN1C(=O)C[NH3+] 335473792 346399974 /nfs/dbraw/zinc/39/99/74/346399974.db2.gz FODZGLMYKMRDRA-SECBINFHSA-N 2 1 199.298 -0.256 20 0 ABADMP CC(C)[C@@H]1C[N@H+](C)CCN1C(=O)C[NH3+] 335473793 346400176 /nfs/dbraw/zinc/40/01/76/346400176.db2.gz FODZGLMYKMRDRA-VIFPVBQESA-N 2 1 199.298 -0.256 20 0 ABADMP CC(C)[C@@H]1C[N@@H+](C)CCN1C(=O)C[NH3+] 335473793 346400179 /nfs/dbraw/zinc/40/01/79/346400179.db2.gz FODZGLMYKMRDRA-VIFPVBQESA-N 2 1 199.298 -0.256 20 0 ABADMP COCC[C@H](C)[N@@H+](C)C[C@H](O)C[NH3+] 379368691 346508108 /nfs/dbraw/zinc/50/81/08/346508108.db2.gz YXCNCRRZTRZNGE-DTWKUNHWSA-N 2 1 190.287 -0.337 20 0 ABADMP COCC[C@@H](C)[N@@H+](C)C[C@H](O)C[NH3+] 379368695 346508146 /nfs/dbraw/zinc/50/81/46/346508146.db2.gz YXCNCRRZTRZNGE-RKDXNWHRSA-N 2 1 190.287 -0.337 20 0 ABADMP COCC[C@@H](C)[N@@H+](C)C[C@@H](O)C[NH3+] 379368689 346508182 /nfs/dbraw/zinc/50/81/82/346508182.db2.gz YXCNCRRZTRZNGE-BDAKNGLRSA-N 2 1 190.287 -0.337 20 0 ABADMP COCC[C@H](C)[N@@H+](C)C[C@@H](O)C[NH3+] 379368693 346508227 /nfs/dbraw/zinc/50/82/27/346508227.db2.gz YXCNCRRZTRZNGE-IUCAKERBSA-N 2 1 190.287 -0.337 20 0 ABADMP C[C@H]1C[C@H]([NH3+])C[N@@H+]1CCC(=O)N(C)C 385206861 346543296 /nfs/dbraw/zinc/54/32/96/346543296.db2.gz UWIXDRLTPLKJOU-IUCAKERBSA-N 2 1 199.298 -0.114 20 0 ABADMP C[C@H]1C[C@H]([NH3+])C[N@H+]1CCC(=O)N(C)C 385206861 346543300 /nfs/dbraw/zinc/54/33/00/346543300.db2.gz UWIXDRLTPLKJOU-IUCAKERBSA-N 2 1 199.298 -0.114 20 0 ABADMP C[C@H]1C[C@@H]([NH3+])C[N@@H+]1CCC(=O)N(C)C 385206860 346543707 /nfs/dbraw/zinc/54/37/07/346543707.db2.gz UWIXDRLTPLKJOU-DTWKUNHWSA-N 2 1 199.298 -0.114 20 0 ABADMP C[C@H]1C[C@@H]([NH3+])C[N@H+]1CCC(=O)N(C)C 385206860 346543710 /nfs/dbraw/zinc/54/37/10/346543710.db2.gz UWIXDRLTPLKJOU-DTWKUNHWSA-N 2 1 199.298 -0.114 20 0 ABADMP C[C@@H]1C[C@@H]([NH3+])C[N@@H+]1CCC(=O)N(C)C 385206863 346543822 /nfs/dbraw/zinc/54/38/22/346543822.db2.gz UWIXDRLTPLKJOU-RKDXNWHRSA-N 2 1 199.298 -0.114 20 0 ABADMP C[C@@H]1C[C@@H]([NH3+])C[N@H+]1CCC(=O)N(C)C 385206863 346543824 /nfs/dbraw/zinc/54/38/24/346543824.db2.gz UWIXDRLTPLKJOU-RKDXNWHRSA-N 2 1 199.298 -0.114 20 0 ABADMP C[C@@H]1C[C@H]([NH3+])C[N@@H+]1CCC(=O)N(C)C 385206859 346543837 /nfs/dbraw/zinc/54/38/37/346543837.db2.gz UWIXDRLTPLKJOU-BDAKNGLRSA-N 2 1 199.298 -0.114 20 0 ABADMP C[C@@H]1C[C@H]([NH3+])C[N@H+]1CCC(=O)N(C)C 385206859 346543840 /nfs/dbraw/zinc/54/38/40/346543840.db2.gz UWIXDRLTPLKJOU-BDAKNGLRSA-N 2 1 199.298 -0.114 20 0 ABADMP CCC[N@@H+](C)CC(=O)N[C@@H]1CC[NH2+]C1 393798292 346583414 /nfs/dbraw/zinc/58/34/14/346583414.db2.gz KEQXUZBCJIEPFW-SECBINFHSA-N 2 1 199.298 -0.194 20 0 ABADMP [NH3+]CC[N@H+]1C[C@H]2COC[C@H]2C1 409429027 346688890 /nfs/dbraw/zinc/68/88/90/346688890.db2.gz NOGSVWIFGDCGRQ-OCAPTIKFSA-N 2 1 156.229 -0.477 20 0 ABADMP [NH3+]CC[N@@H+]1C[C@H]2COC[C@H]2C1 409429027 346688894 /nfs/dbraw/zinc/68/88/94/346688894.db2.gz NOGSVWIFGDCGRQ-OCAPTIKFSA-N 2 1 156.229 -0.477 20 0 ABADMP [NH3+]CCC[N@@H+]1C[C@H]2COC[C@H]2C1 409432214 346693429 /nfs/dbraw/zinc/69/34/29/346693429.db2.gz UWSPFAGSWPOVOQ-DTORHVGOSA-N 2 1 170.256 -0.087 20 0 ABADMP C[NH+](C)CC(=O)NC[C@H]1CC[N@@H+](C)C1 591101990 346803640 /nfs/dbraw/zinc/80/36/40/346803640.db2.gz FRQZPEAGHJSHMS-SECBINFHSA-N 2 1 199.298 -0.384 20 0 ABADMP C[NH+](C)CC(=O)NC[C@@H]1CC[N@@H+](C)C1 591101991 346803696 /nfs/dbraw/zinc/80/36/96/346803696.db2.gz FRQZPEAGHJSHMS-VIFPVBQESA-N 2 1 199.298 -0.384 20 0 ABADMP CCC[N@H+]1CCN2C(=O)[C@@H]([NH3+])C[C@@H]2C1 594873965 346851960 /nfs/dbraw/zinc/85/19/60/346851960.db2.gz XXIKUJVNRQMLNI-BDAKNGLRSA-N 2 1 197.282 -0.360 20 0 ABADMP CCC[N@H+]1CCN2C(=O)[C@H]([NH3+])C[C@H]2C1 594873969 346852064 /nfs/dbraw/zinc/85/20/64/346852064.db2.gz XXIKUJVNRQMLNI-DTWKUNHWSA-N 2 1 197.282 -0.360 20 0 ABADMP CCC[N@H+]1CCN2C(=O)[C@H]([NH3+])C[C@@H]2C1 594873971 346852182 /nfs/dbraw/zinc/85/21/82/346852182.db2.gz XXIKUJVNRQMLNI-RKDXNWHRSA-N 2 1 197.282 -0.360 20 0 ABADMP C[N@@H+](CCOCC[NH3+])CC(C)(C)O 629577881 347351520 /nfs/dbraw/zinc/35/15/20/347351520.db2.gz KIZRXFIXYQTEQD-UHFFFAOYSA-N 2 1 190.287 -0.336 20 0 ABADMP Cn1ccc(C[N@H+](C)C[C@@H](O)C[NH3+])c1 629648803 347353210 /nfs/dbraw/zinc/35/32/10/347353210.db2.gz WLIBRLICVIKQFE-JTQLQIEISA-N 2 1 197.282 -0.224 20 0 ABADMP Cn1ccc(C[N@@H+](C)C[C@@H](O)C[NH3+])c1 629648803 347353211 /nfs/dbraw/zinc/35/32/11/347353211.db2.gz WLIBRLICVIKQFE-JTQLQIEISA-N 2 1 197.282 -0.224 20 0 ABADMP CC[C@H](C(N)=O)[N@H+]1C[C@@H](C)[C@H](C[NH3+])C1 631837958 347389411 /nfs/dbraw/zinc/38/94/11/347389411.db2.gz HOBSAENLZAVSEW-IWSPIJDZSA-N 2 1 199.298 -0.223 20 0 ABADMP C[C@@H]1C[N@H+]([C@H](C)C(N)=O)C[C@H]1C[NH3+] 631838695 347389913 /nfs/dbraw/zinc/38/99/13/347389913.db2.gz STCYAUMFBUCQNK-BWZBUEFSSA-N 2 1 185.271 -0.613 20 0 ABADMP C[C@@H]1C[N@H+]([C@H]2CCNC2=O)C[C@H]1C[NH3+] 631838119 347390086 /nfs/dbraw/zinc/39/00/86/347390086.db2.gz JCLKBQAJVAVFRB-HLTSFMKQSA-N 2 1 197.282 -0.599 20 0 ABADMP C[C@@H]1C[N@H+]([C@@H](C)C(N)=O)C[C@H]1C[NH3+] 631838697 347390102 /nfs/dbraw/zinc/39/01/02/347390102.db2.gz STCYAUMFBUCQNK-GJMOJQLCSA-N 2 1 185.271 -0.613 20 0 ABADMP C[C@@H]1C[N@H+]([C@@H]2CCNC2=O)C[C@H]1C[NH3+] 631838121 347390622 /nfs/dbraw/zinc/39/06/22/347390622.db2.gz JCLKBQAJVAVFRB-IWSPIJDZSA-N 2 1 197.282 -0.599 20 0 ABADMP C[C@@H]([NH3+])C[N@@H+]1C[C@H]2COC[C@H]2C1 634687967 347426204 /nfs/dbraw/zinc/42/62/04/347426204.db2.gz DTLUTSFADNZKFQ-HLTSFMKQSA-N 2 1 170.256 -0.088 20 0 ABADMP C[C@H]([NH3+])C[N@@H+]1C[C@H]2COC[C@H]2C1 634687968 347426620 /nfs/dbraw/zinc/42/66/20/347426620.db2.gz DTLUTSFADNZKFQ-XHNCKOQMSA-N 2 1 170.256 -0.088 20 0 ABADMP C[C@H](C(=O)NCC[NH+]1CCC1)[NH+](C)C 635723557 347446874 /nfs/dbraw/zinc/44/68/74/347446874.db2.gz HQEDEPNBFYBPJO-SECBINFHSA-N 2 1 199.298 -0.242 20 0 ABADMP C[NH2+]CCNC(=O)Cn1cc[nH+]c1C 637823180 347464512 /nfs/dbraw/zinc/46/45/12/347464512.db2.gz COCFZORXJRQITA-UHFFFAOYSA-N 2 1 196.254 -0.473 20 0 ABADMP Cc1[nH+]ccn1CC(=O)N[C@H](C)C[NH3+] 638172403 347476145 /nfs/dbraw/zinc/47/61/45/347476145.db2.gz WSVDTKPPOZKFJD-SSDOTTSWSA-N 2 1 196.254 -0.345 20 0 ABADMP Cc1[nH+]ccn1CC(=O)NC[C@H](C)[NH3+] 638212524 347476708 /nfs/dbraw/zinc/47/67/08/347476708.db2.gz YYKOSKVGYUUJJR-ZETCQYMHSA-N 2 1 196.254 -0.345 20 0 ABADMP Cc1[nH+]ccn1CC(=O)NC[C@@H](C)[NH3+] 638212522 347476760 /nfs/dbraw/zinc/47/67/60/347476760.db2.gz YYKOSKVGYUUJJR-SSDOTTSWSA-N 2 1 196.254 -0.345 20 0 ABADMP CN(CC[NH3+])C(=O)[C@@H]1CCCC[N@H+]1C 638342493 347479319 /nfs/dbraw/zinc/47/93/19/347479319.db2.gz HILQSPVSIHYRFG-VIFPVBQESA-N 2 1 199.298 -0.112 20 0 ABADMP Cc1[nH+]ccn1CC(=O)N(C)CC[NH3+] 638342964 347479407 /nfs/dbraw/zinc/47/94/07/347479407.db2.gz JMTRDANHYUKZHM-UHFFFAOYSA-N 2 1 196.254 -0.391 20 0 ABADMP CC(C)([NH3+])C[N@@H+]1CC[C@H](O)C1 31829578 351423590 /nfs/dbraw/zinc/42/35/90/351423590.db2.gz NLVBPRKKANCZKT-ZETCQYMHSA-N 2 1 158.245 -0.210 20 0 ABADMP CC(C)([NH3+])C[N@H+]1CC[C@H](O)C1 31829578 351423593 /nfs/dbraw/zinc/42/35/93/351423593.db2.gz NLVBPRKKANCZKT-ZETCQYMHSA-N 2 1 158.245 -0.210 20 0 ABADMP C[N@H+]1C[C@H](O)C[C@H]1CN 39077833 351488915 /nfs/dbraw/zinc/48/89/15/351488915.db2.gz ZPOXBKJTQMEVHK-NTSWFWBYSA-N 2 1 130.191 -0.990 20 0 ABADMP [NH3+][C@@H]1CCC[C@@H]1[N@@H+]1CC[C@H](O)C1 61711393 351583554 /nfs/dbraw/zinc/58/35/54/351583554.db2.gz RZBGJUJJPGPALM-YIZRAAEISA-N 2 1 170.256 -0.067 20 0 ABADMP [NH3+][C@@H]1CCC[C@@H]1[N@H+]1CC[C@H](O)C1 61711393 351583559 /nfs/dbraw/zinc/58/35/59/351583559.db2.gz RZBGJUJJPGPALM-YIZRAAEISA-N 2 1 170.256 -0.067 20 0 ABADMP O[C@@H]1C[C@@H]2C[C@H]3C[NH2+]C[C@@H]3[N@@H+]2C1 96837297 351684648 /nfs/dbraw/zinc/68/46/48/351684648.db2.gz SJDZPADKNDLZRG-MAUMQABQSA-N 2 1 168.240 -0.587 20 0 ABADMP O[C@@H]1C[C@@H]2C[C@H]3C[NH2+]C[C@@H]3[N@H+]2C1 96837297 351684649 /nfs/dbraw/zinc/68/46/49/351684649.db2.gz SJDZPADKNDLZRG-MAUMQABQSA-N 2 1 168.240 -0.587 20 0 ABADMP C[C@@H]1C[C@@H](C[NH3+])C[N@H+]1CC(=O)N(C)C 126919540 351731683 /nfs/dbraw/zinc/73/16/83/351731683.db2.gz HVFWHZVFFYGGTG-BDAKNGLRSA-N 2 1 199.298 -0.256 20 0 ABADMP C[C@@H]1C[C@H](C[NH3+])C[N@H+]1CC(=O)N(C)C 126919095 351731711 /nfs/dbraw/zinc/73/17/11/351731711.db2.gz HVFWHZVFFYGGTG-RKDXNWHRSA-N 2 1 199.298 -0.256 20 0 ABADMP C[C@H]([NH3+])CN1CC[N@@H+](C)C[C@@H]1C 141224873 351745058 /nfs/dbraw/zinc/74/50/58/351745058.db2.gz LDDXBJYEDXUCOR-IUCAKERBSA-N 2 1 171.288 -0.031 20 0 ABADMP C[C@H]1C[N@H+](C)CCN1C[C@@H](C)[NH3+] 141224693 351745117 /nfs/dbraw/zinc/74/51/17/351745117.db2.gz LDDXBJYEDXUCOR-BDAKNGLRSA-N 2 1 171.288 -0.031 20 0 ABADMP C[C@@H]1C[N@H+](C)CCN1C(=O)CC[NH3+] 226402822 351802243 /nfs/dbraw/zinc/80/22/43/351802243.db2.gz SBBJNLFZCLZHGX-MRVPVSSYSA-N 2 1 185.271 -0.502 20 0 ABADMP C[C@@H]1C[N@@H+](C)CCN1C(=O)CC[NH3+] 226402822 351802248 /nfs/dbraw/zinc/80/22/48/351802248.db2.gz SBBJNLFZCLZHGX-MRVPVSSYSA-N 2 1 185.271 -0.502 20 0 ABADMP O[C@@H]1C[C@@H]2C[C@@H]3C[NH2+]C[C@H]3[N@H+]2C1 238855654 351826188 /nfs/dbraw/zinc/82/61/88/351826188.db2.gz SJDZPADKNDLZRG-BZNPZCIMSA-N 2 1 168.240 -0.587 20 0 ABADMP O[C@@H]1C[C@@H]2C[C@H]3C[NH2+]C[C@H]3[N@@H+]2C1 238855655 351826155 /nfs/dbraw/zinc/82/61/55/351826155.db2.gz SJDZPADKNDLZRG-RBXMUDONSA-N 2 1 168.240 -0.587 20 0 ABADMP O[C@@H]1C[C@@H]2C[C@H]3C[NH2+]C[C@H]3[N@H+]2C1 238855655 351826157 /nfs/dbraw/zinc/82/61/57/351826157.db2.gz SJDZPADKNDLZRG-RBXMUDONSA-N 2 1 168.240 -0.587 20 0 ABADMP O[C@@H]1C[C@@H]2C[C@@H]3C[NH2+]C[C@H]3[N@@H+]2C1 238855654 351826185 /nfs/dbraw/zinc/82/61/85/351826185.db2.gz SJDZPADKNDLZRG-BZNPZCIMSA-N 2 1 168.240 -0.587 20 0 ABADMP C[C@@H]1C[N@H+](CCC(=O)N(C)C)C[C@H]1[NH3+] 300049030 351895125 /nfs/dbraw/zinc/89/51/25/351895125.db2.gz ORTIBFBFSWIDQI-RKDXNWHRSA-N 2 1 199.298 -0.256 20 0 ABADMP C[C@@H]1C[N@@H+](CCC(=O)N(C)C)C[C@H]1[NH3+] 300049030 351895127 /nfs/dbraw/zinc/89/51/27/351895127.db2.gz ORTIBFBFSWIDQI-RKDXNWHRSA-N 2 1 199.298 -0.256 20 0 ABADMP CC(C)([NH3+])C[N@H+]1CC[C@@](C)(C(N)=O)C1 306164582 351903920 /nfs/dbraw/zinc/90/39/20/351903920.db2.gz ASIWKLAETSEWGI-SNVBAGLBSA-N 2 1 199.298 -0.079 20 0 ABADMP CC(C)([NH3+])C[N@H+]1CC[C@](C)(C(N)=O)C1 306164580 351904067 /nfs/dbraw/zinc/90/40/67/351904067.db2.gz ASIWKLAETSEWGI-JTQLQIEISA-N 2 1 199.298 -0.079 20 0 ABADMP C[C@@H]1C[C@H](NC(=O)C[NH3+])C[N@H+]1C1CC1 306433009 351928821 /nfs/dbraw/zinc/92/88/21/351928821.db2.gz VJXJUBDNAVAPNZ-SFYZADRCSA-N 2 1 197.282 -0.314 20 0 ABADMP C[C@@H]1C[C@@H](NC(=O)C[NH3+])C[N@H+]1C1CC1 306433007 351928938 /nfs/dbraw/zinc/92/89/38/351928938.db2.gz VJXJUBDNAVAPNZ-HTQZYQBOSA-N 2 1 197.282 -0.314 20 0 ABADMP C[NH+](C)C1(CNC(N)=[NH2+])CC1 306777147 351964648 /nfs/dbraw/zinc/96/46/48/351964648.db2.gz MWASYOMIPCEHCB-UHFFFAOYSA-N 2 1 156.233 -0.436 20 0 ABADMP C[C@@H]1C[N@H+](C2CC2)C[C@H]1NC(=O)C[NH3+] 306977915 351979022 /nfs/dbraw/zinc/97/90/22/351979022.db2.gz CUHTXWHGQGLYAQ-VXNVDRBHSA-N 2 1 197.282 -0.456 20 0 ABADMP C[C@@H]1C[N@H+](C2CC2)C[C@@H]1NC(=O)C[NH3+] 306977910 351979072 /nfs/dbraw/zinc/97/90/72/351979072.db2.gz CUHTXWHGQGLYAQ-APPZFPTMSA-N 2 1 197.282 -0.456 20 0 ABADMP CC(C)([NH3+])C[N@H+]1CCC[C@H](C(N)=O)C1 307251056 351998304 /nfs/dbraw/zinc/99/83/04/351998304.db2.gz QBXDOMZYKGOGPX-QMMMGPOBSA-N 2 1 199.298 -0.079 20 0 ABADMP C[C@@H]1C[N@@H+](C)[C@H](C)CN1CC[NH3+] 307248985 351998342 /nfs/dbraw/zinc/99/83/42/351998342.db2.gz IQIXVNYIXLJSCX-RKDXNWHRSA-N 2 1 171.288 -0.031 20 0 ABADMP CC(C)([NH3+])C[N@H+]1CCC[C@@H](C(N)=O)C1 307251055 351998349 /nfs/dbraw/zinc/99/83/49/351998349.db2.gz QBXDOMZYKGOGPX-MRVPVSSYSA-N 2 1 199.298 -0.079 20 0 ABADMP CC(C)([NH3+])C[N@H+]1CC[C@@H](C(N)=O)C1 307517901 352018812 /nfs/dbraw/zinc/01/88/12/352018812.db2.gz JXXGVDQRIFSANL-SSDOTTSWSA-N 2 1 185.271 -0.469 20 0 ABADMP CC(C)([NH3+])C[N@H+]1CC[C@H](C(N)=O)C1 307517903 352018912 /nfs/dbraw/zinc/01/89/12/352018912.db2.gz JXXGVDQRIFSANL-ZETCQYMHSA-N 2 1 185.271 -0.469 20 0 ABADMP C[C@H]([NH3+])CC(=O)NCC(F)(F)C[NH3+] 308598990 352053141 /nfs/dbraw/zinc/05/31/41/352053141.db2.gz AGDICLYIRXEIOL-YFKPBYRVSA-N 2 1 195.213 -0.566 20 0 ABADMP C[C@@]12C[NH2+]C[C@@H]1C[N@@H+](CCO)C2 575548319 352630847 /nfs/dbraw/zinc/63/08/47/352630847.db2.gz BXOGEEIMSGQSDZ-BDAKNGLRSA-N 2 1 170.256 -0.480 20 0 ABADMP C[C@H](O)C[N@H+]1C[C@H]2C[NH2+]C[C@@]2(C)C1 575551346 352641496 /nfs/dbraw/zinc/64/14/96/352641496.db2.gz XQWJNYZFRQMCLD-AEJSXWLSSA-N 2 1 184.283 -0.092 20 0 ABADMP C[N@H+]1C[C@@H]2CN(CC[NH3+])C[C@]2(C)C1 575557852 352665900 /nfs/dbraw/zinc/66/59/00/352665900.db2.gz OXGGFBKILPFFOU-ZJUUUORDSA-N 2 1 183.299 -0.171 20 0 ABADMP C[C@@H]1CC[N@@H+](CC2C[NH2+]C2)C[C@H]1O 575559031 352670763 /nfs/dbraw/zinc/67/07/63/352670763.db2.gz VCUWLTPXWHODJF-PSASIEDQSA-N 2 1 184.283 -0.092 20 0 ABADMP C[C@H]1CC[N@@H+](CC2C[NH2+]C2)C[C@H]1O 575559037 352670811 /nfs/dbraw/zinc/67/08/11/352670811.db2.gz VCUWLTPXWHODJF-WCBMZHEXSA-N 2 1 184.283 -0.092 20 0 ABADMP C[C@H]1CC[N@@H+](CC2C[NH2+]C2)C[C@@H]1O 575559039 352670873 /nfs/dbraw/zinc/67/08/73/352670873.db2.gz VCUWLTPXWHODJF-WPRPVWTQSA-N 2 1 184.283 -0.092 20 0 ABADMP C[C@@H]1CC[N@@H+](CC2C[NH2+]C2)C[C@@H]1O 575559033 352670937 /nfs/dbraw/zinc/67/09/37/352670937.db2.gz VCUWLTPXWHODJF-SCZZXKLOSA-N 2 1 184.283 -0.092 20 0 ABADMP C[C@@H](O)C[N@H+]1C[C@H]2C[NH2+]C[C@@]2(C)C1 575559746 352673759 /nfs/dbraw/zinc/67/37/59/352673759.db2.gz XQWJNYZFRQMCLD-BBBLOLIVSA-N 2 1 184.283 -0.092 20 0 ABADMP C[C@H](O)C[N@H+]1C[C@H](N)C[C@H]1C 575589632 352824099 /nfs/dbraw/zinc/82/40/99/352824099.db2.gz NGSSVTPOMOGCKB-GJMOJQLCSA-N 2 1 158.245 -0.211 20 0 ABADMP C[C@H](O)C[N@@H+]1C[C@@H](N)C[C@H]1C 575589628 352823800 /nfs/dbraw/zinc/82/38/00/352823800.db2.gz NGSSVTPOMOGCKB-CSMHCCOUSA-N 2 1 158.245 -0.211 20 0 ABADMP C[C@H](O)C[N@H+]1C[C@@H](N)C[C@H]1C 575589628 352823804 /nfs/dbraw/zinc/82/38/04/352823804.db2.gz NGSSVTPOMOGCKB-CSMHCCOUSA-N 2 1 158.245 -0.211 20 0 ABADMP C[C@H](O)C[N@@H+]1C[C@@H]([NH3+])C[C@H]1C 575589628 352823806 /nfs/dbraw/zinc/82/38/06/352823806.db2.gz NGSSVTPOMOGCKB-CSMHCCOUSA-N 2 1 158.245 -0.211 20 0 ABADMP C[C@H](O)C[N@H+]1C[C@@H]([NH3+])C[C@H]1C 575589628 352823810 /nfs/dbraw/zinc/82/38/10/352823810.db2.gz NGSSVTPOMOGCKB-CSMHCCOUSA-N 2 1 158.245 -0.211 20 0 ABADMP C[C@H](O)C[N@@H+]1C[C@H](N)C[C@@H]1C 575589626 352823892 /nfs/dbraw/zinc/82/38/92/352823892.db2.gz NGSSVTPOMOGCKB-BIIVOSGPSA-N 2 1 158.245 -0.211 20 0 ABADMP C[C@H](O)C[N@H+]1C[C@H](N)C[C@@H]1C 575589626 352823896 /nfs/dbraw/zinc/82/38/96/352823896.db2.gz NGSSVTPOMOGCKB-BIIVOSGPSA-N 2 1 158.245 -0.211 20 0 ABADMP C[C@H](O)C[N@@H+]1C[C@H]([NH3+])C[C@@H]1C 575589626 352823899 /nfs/dbraw/zinc/82/38/99/352823899.db2.gz NGSSVTPOMOGCKB-BIIVOSGPSA-N 2 1 158.245 -0.211 20 0 ABADMP C[C@H](O)C[N@H+]1C[C@H]([NH3+])C[C@@H]1C 575589626 352823902 /nfs/dbraw/zinc/82/39/02/352823902.db2.gz NGSSVTPOMOGCKB-BIIVOSGPSA-N 2 1 158.245 -0.211 20 0 ABADMP C[C@H](O)C[N@@H+]1C[C@H](N)C[C@H]1C 575589632 352824097 /nfs/dbraw/zinc/82/40/97/352824097.db2.gz NGSSVTPOMOGCKB-GJMOJQLCSA-N 2 1 158.245 -0.211 20 0 ABADMP C[C@H](O)C[N@@H+]1C[C@H]([NH3+])C[C@H]1C 575589632 352824101 /nfs/dbraw/zinc/82/41/01/352824101.db2.gz NGSSVTPOMOGCKB-GJMOJQLCSA-N 2 1 158.245 -0.211 20 0 ABADMP C[C@H](O)C[N@H+]1C[C@H]([NH3+])C[C@H]1C 575589632 352824103 /nfs/dbraw/zinc/82/41/03/352824103.db2.gz NGSSVTPOMOGCKB-GJMOJQLCSA-N 2 1 158.245 -0.211 20 0 ABADMP C[C@H](O)C[N@@H+]1C[C@@H](N)C[C@@H]1C 575589630 352824138 /nfs/dbraw/zinc/82/41/38/352824138.db2.gz NGSSVTPOMOGCKB-FXQIFTODSA-N 2 1 158.245 -0.211 20 0 ABADMP C[C@H](O)C[N@H+]1C[C@@H](N)C[C@@H]1C 575589630 352824139 /nfs/dbraw/zinc/82/41/39/352824139.db2.gz NGSSVTPOMOGCKB-FXQIFTODSA-N 2 1 158.245 -0.211 20 0 ABADMP C[C@H](O)C[N@@H+]1C[C@@H]([NH3+])C[C@@H]1C 575589630 352824141 /nfs/dbraw/zinc/82/41/41/352824141.db2.gz NGSSVTPOMOGCKB-FXQIFTODSA-N 2 1 158.245 -0.211 20 0 ABADMP C[C@H](O)C[N@H+]1C[C@@H]([NH3+])C[C@@H]1C 575589630 352824142 /nfs/dbraw/zinc/82/41/42/352824142.db2.gz NGSSVTPOMOGCKB-FXQIFTODSA-N 2 1 158.245 -0.211 20 0 ABADMP [NH3+][C@H]1CC[N@H+](CC2(O)CCC2)C1 575595566 352855966 /nfs/dbraw/zinc/85/59/66/352855966.db2.gz PGPQYWKRYXBFLB-QMMMGPOBSA-N 2 1 170.256 -0.066 20 0 ABADMP [NH3+][C@H]1CC[N@@H+](CC2(O)CCC2)C1 575595566 352855968 /nfs/dbraw/zinc/85/59/68/352855968.db2.gz PGPQYWKRYXBFLB-QMMMGPOBSA-N 2 1 170.256 -0.066 20 0 ABADMP [NH3+][C@@H]1CC[N@H+](CC2(O)CCC2)C1 575595565 352856174 /nfs/dbraw/zinc/85/61/74/352856174.db2.gz PGPQYWKRYXBFLB-MRVPVSSYSA-N 2 1 170.256 -0.066 20 0 ABADMP [NH3+][C@@H]1CC[N@@H+](CC2(O)CCC2)C1 575595565 352856176 /nfs/dbraw/zinc/85/61/76/352856176.db2.gz PGPQYWKRYXBFLB-MRVPVSSYSA-N 2 1 170.256 -0.066 20 0 ABADMP C[C@@H]1C[N@@H+](C)C[C@@H]1N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 643533565 353000154 /nfs/dbraw/zinc/00/01/54/353000154.db2.gz QQHHNULXCODQLH-UVOCVTCTSA-N 2 1 195.310 -0.256 20 0 ABADMP C[C@@H]1C[N@@H+](C)C[C@H]1N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 643533564 353000409 /nfs/dbraw/zinc/00/04/09/353000409.db2.gz QQHHNULXCODQLH-NZFPMDFQSA-N 2 1 195.310 -0.256 20 0 ABADMP O[C@@H]1C[C@@H]2C[C@@H]3C[NH2+]C[C@@H]3[N@@H+]2C1 147159308 371665617 /nfs/dbraw/zinc/66/56/17/371665617.db2.gz SJDZPADKNDLZRG-XAVMHZPKSA-N 2 1 168.240 -0.587 20 0 ABADMP O[C@@H]1C[C@@H]2C[C@@H]3C[NH2+]C[C@@H]3[N@H+]2C1 147159308 371665619 /nfs/dbraw/zinc/66/56/19/371665619.db2.gz SJDZPADKNDLZRG-XAVMHZPKSA-N 2 1 168.240 -0.587 20 0 ABADMP CC(C)(O)C[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 82419266 375359010 /nfs/dbraw/zinc/35/90/10/375359010.db2.gz JPIIUBRYPVPFFF-DTORHVGOSA-N 2 1 184.283 -0.092 20 0 ABADMP C[NH2+]C[C@@H](C)C(=O)N1CC[NH+](C)CC1 82249310 375351088 /nfs/dbraw/zinc/35/10/88/375351088.db2.gz FPPODMULZGLZRV-SECBINFHSA-N 2 1 199.298 -0.384 20 0 ABADMP C[NH2+]C[C@H](C)C(=O)N1CC[NH+](C)CC1 82249309 375351194 /nfs/dbraw/zinc/35/11/94/375351194.db2.gz FPPODMULZGLZRV-VIFPVBQESA-N 2 1 199.298 -0.384 20 0 ABADMP CNC(=O)C[N@@H+]1CCC[C@H]([C@H](C)[NH3+])C1 82645572 375368843 /nfs/dbraw/zinc/36/88/43/375368843.db2.gz UJYZCXDHFUZIRP-IUCAKERBSA-N 2 1 199.298 -0.208 20 0 ABADMP CNC(=O)C[N@H+]1CCC[C@H]([C@H](C)[NH3+])C1 82645572 375368849 /nfs/dbraw/zinc/36/88/49/375368849.db2.gz UJYZCXDHFUZIRP-IUCAKERBSA-N 2 1 199.298 -0.208 20 0 ABADMP CNC(=O)C[N@@H+]1CCC[C@H]([C@@H](C)[NH3+])C1 82645573 375369008 /nfs/dbraw/zinc/36/90/08/375369008.db2.gz UJYZCXDHFUZIRP-BDAKNGLRSA-N 2 1 199.298 -0.208 20 0 ABADMP CNC(=O)C[N@H+]1CCC[C@H]([C@@H](C)[NH3+])C1 82645573 375369010 /nfs/dbraw/zinc/36/90/10/375369010.db2.gz UJYZCXDHFUZIRP-BDAKNGLRSA-N 2 1 199.298 -0.208 20 0 ABADMP CNC(=O)C[N@@H+]1CCC[C@@H]([C@H](C)[NH3+])C1 82645570 375369030 /nfs/dbraw/zinc/36/90/30/375369030.db2.gz UJYZCXDHFUZIRP-DTWKUNHWSA-N 2 1 199.298 -0.208 20 0 ABADMP CNC(=O)C[N@H+]1CCC[C@@H]([C@H](C)[NH3+])C1 82645570 375369032 /nfs/dbraw/zinc/36/90/32/375369032.db2.gz UJYZCXDHFUZIRP-DTWKUNHWSA-N 2 1 199.298 -0.208 20 0 ABADMP C[C@@H]([NH3+])CN1CC[N@@H+](C)C[C@H]1C 203635396 375411676 /nfs/dbraw/zinc/41/16/76/375411676.db2.gz LDDXBJYEDXUCOR-RKDXNWHRSA-N 2 1 171.288 -0.031 20 0 ABADMP CC1(C)[C@H]([NH3+])C[C@H]1[NH2+]CC(N)=O 405345230 375536112 /nfs/dbraw/zinc/53/61/12/375536112.db2.gz FXBWLSNEMSMIBG-PHDIDXHHSA-N 2 1 171.244 -0.813 20 0 ABADMP CC1(C)[C@@H]([NH3+])C[C@H]1[NH2+]CC(N)=O 405345229 375536242 /nfs/dbraw/zinc/53/62/42/375536242.db2.gz FXBWLSNEMSMIBG-NTSWFWBYSA-N 2 1 171.244 -0.813 20 0 ABADMP CN(C)C(=O)C[NH2+][C@H]1C[C@@H]([NH3+])C1(C)C 405339500 375536554 /nfs/dbraw/zinc/53/65/54/375536554.db2.gz BXYRRCJMVIWHJW-SFYZADRCSA-N 2 1 199.298 -0.210 20 0 ABADMP CN(C)C(=O)C[NH2+][C@H]1C[C@H]([NH3+])C1(C)C 405339503 375536661 /nfs/dbraw/zinc/53/66/61/375536661.db2.gz BXYRRCJMVIWHJW-YUMQZZPRSA-N 2 1 199.298 -0.210 20 0 ABADMP CC1(C)[C@@H]([NH2+]CC(N)=O)C[C@H]1[NH3+] 405345231 375536689 /nfs/dbraw/zinc/53/66/89/375536689.db2.gz FXBWLSNEMSMIBG-RITPCOANSA-N 2 1 171.244 -0.813 20 0 ABADMP CC1(C)[C@@H]([NH3+])C[C@@H]1[NH2+]CC(N)=O 405345232 375536849 /nfs/dbraw/zinc/53/68/49/375536849.db2.gz FXBWLSNEMSMIBG-WDSKDSINSA-N 2 1 171.244 -0.813 20 0 ABADMP C[NH+](C)C[C@H]1CNC[C@@H]1C[NH+](C)C 521399385 375540214 /nfs/dbraw/zinc/54/02/14/375540214.db2.gz LCPDRGOLBARZTM-NXEZZACHSA-N 2 1 185.315 -0.055 20 0 ABADMP C[NH+](C)C[C@@H]1CNC[C@H]1C[NH+](C)C 521399386 375540459 /nfs/dbraw/zinc/54/04/59/375540459.db2.gz LCPDRGOLBARZTM-UWVGGRQHSA-N 2 1 185.315 -0.055 20 0 ABADMP C[NH+](C)C[C@@H]1CNC[C@@H]1C[NH+](C)C 521399383 375540845 /nfs/dbraw/zinc/54/08/45/375540845.db2.gz LCPDRGOLBARZTM-AOOOYVTPSA-N 2 1 185.315 -0.055 20 0 ABADMP C[C@H]([NH3+])C(=O)N(C)CC[N@@H+](C)C1CC1 646523240 375592588 /nfs/dbraw/zinc/59/25/88/375592588.db2.gz WAVATBUCNXCNOM-QMMMGPOBSA-N 2 1 199.298 -0.114 20 0 ABADMP CN(CC[N@@H+](C)C1CC1)C(=O)CC[NH3+] 646523249 375592647 /nfs/dbraw/zinc/59/26/47/375592647.db2.gz ZGAXNMXZCONLBT-UHFFFAOYSA-N 2 1 199.298 -0.112 20 0 ABADMP C[C@@H]([NH3+])C(=O)N(C)CC[N@@H+](C)C1CC1 646523239 375592922 /nfs/dbraw/zinc/59/29/22/375592922.db2.gz WAVATBUCNXCNOM-MRVPVSSYSA-N 2 1 199.298 -0.114 20 0 ABADMP C[NH2+]CC(=O)N(C)CC[N@@H+](C)C1CC1 646523235 375593200 /nfs/dbraw/zinc/59/32/00/375593200.db2.gz SMRQFXHSBVRQBI-UHFFFAOYSA-N 2 1 199.298 -0.242 20 0 ABADMP CC[N@H+]1CCCC[C@@H]1C(=O)NCC[NH3+] 646570429 375594820 /nfs/dbraw/zinc/59/48/20/375594820.db2.gz FRVALPBYYSHXMO-SECBINFHSA-N 2 1 199.298 -0.064 20 0 ABADMP CC[N@H+]1CCCC[C@H]1C(=O)NCC[NH3+] 646570430 375595400 /nfs/dbraw/zinc/59/54/00/375595400.db2.gz FRVALPBYYSHXMO-VIFPVBQESA-N 2 1 199.298 -0.064 20 0 ABADMP CN(CC[NH3+])C(=O)[C@H]1CCCC[N@H+]1C 647088624 375621449 /nfs/dbraw/zinc/62/14/49/375621449.db2.gz HILQSPVSIHYRFG-SECBINFHSA-N 2 1 199.298 -0.112 20 0 ABADMP CCC[N@@H+](C)CC(=O)N(C)CC[NH3+] 647088608 375621728 /nfs/dbraw/zinc/62/17/28/375621728.db2.gz FIGODVWWGOTJGG-UHFFFAOYSA-N 2 1 187.287 -0.255 20 0 ABADMP CC(C)[N@@H+](C)CC(=O)N(C)CC[NH3+] 647088685 375621766 /nfs/dbraw/zinc/62/17/66/375621766.db2.gz SSFWSWFWXKUBBK-UHFFFAOYSA-N 2 1 187.287 -0.256 20 0 ABADMP [NH3+]CCC[N@H+]1CC[C@H](C[NH3+])C1 647490457 375647364 /nfs/dbraw/zinc/64/73/64/375647364.db2.gz ZDIUQPFBIRJICD-MRVPVSSYSA-N 3 1 157.261 -0.384 20 0 ABADMP [NH3+]CCCN1CC[C@H](C[NH3+])C1 647490457 375647368 /nfs/dbraw/zinc/64/73/68/375647368.db2.gz ZDIUQPFBIRJICD-MRVPVSSYSA-N 2 1 157.261 -0.384 20 0 ABADMP C[NH2+]C[C@H]1CC[N@H+](CCC[NH3+])C1 647493490 375647904 /nfs/dbraw/zinc/64/79/04/375647904.db2.gz XSMCGVVLXCKGFR-SECBINFHSA-N 3 1 171.288 -0.124 20 0 ABADMP C[NH2+]C[C@H]1CC[N@@H+](CCC[NH3+])C1 647493490 375647921 /nfs/dbraw/zinc/64/79/21/375647921.db2.gz XSMCGVVLXCKGFR-SECBINFHSA-N 3 1 171.288 -0.124 20 0 ABADMP [NH3+]CCC[N@H+]1CC[C@@H](C[NH3+])C1 647490458 375647933 /nfs/dbraw/zinc/64/79/33/375647933.db2.gz ZDIUQPFBIRJICD-QMMMGPOBSA-N 3 1 157.261 -0.384 20 0 ABADMP [NH3+]CCCN1CC[C@@H](C[NH3+])C1 647490458 375647938 /nfs/dbraw/zinc/64/79/38/375647938.db2.gz ZDIUQPFBIRJICD-QMMMGPOBSA-N 2 1 157.261 -0.384 20 0 ABADMP C[NH2+]C[C@@H]1CC[N@H+](CCC[NH3+])C1 647493491 375648121 /nfs/dbraw/zinc/64/81/21/375648121.db2.gz XSMCGVVLXCKGFR-VIFPVBQESA-N 3 1 171.288 -0.124 20 0 ABADMP C[NH2+]C[C@@H]1CC[N@@H+](CCC[NH3+])C1 647493491 375648127 /nfs/dbraw/zinc/64/81/27/375648127.db2.gz XSMCGVVLXCKGFR-VIFPVBQESA-N 3 1 171.288 -0.124 20 0 ABADMP [NH3+]CCC[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 647535642 375652950 /nfs/dbraw/zinc/65/29/50/375652950.db2.gz IMWSZDIPSTZGPT-DTORHVGOSA-N 3 1 169.272 -0.514 20 0 ABADMP [NH3+]CCC[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 647535642 375652951 /nfs/dbraw/zinc/65/29/51/375652951.db2.gz IMWSZDIPSTZGPT-DTORHVGOSA-N 3 1 169.272 -0.514 20 0 ABADMP C[N@H+](CCC[NH3+])C1CC([NH3+])C1 647544738 375656438 /nfs/dbraw/zinc/65/64/38/375656438.db2.gz WFMNBBDGVDRWAI-UHFFFAOYSA-N 3 1 157.261 -0.243 20 0 ABADMP C[N@@H+](CCC[NH3+])C1CC([NH3+])C1 647544738 375656442 /nfs/dbraw/zinc/65/64/42/375656442.db2.gz WFMNBBDGVDRWAI-UHFFFAOYSA-N 3 1 157.261 -0.243 20 0 ABADMP CC(C)([NH3+])CNCC(F)(F)C[NH3+] 647547090 375658866 /nfs/dbraw/zinc/65/88/66/375658866.db2.gz NCRJRFOXVKREKE-UHFFFAOYSA-N 2 1 181.230 -0.093 20 0 ABADMP [NH3+]CC(F)(F)CN[C@@H]1CCC[NH2+]C1 647547221 375659586 /nfs/dbraw/zinc/65/95/86/375659586.db2.gz RTAZSIZCNFCFPY-SSDOTTSWSA-N 2 1 193.241 -0.078 20 0 ABADMP [NH3+]CC(F)(F)CN[C@H]1CCC[NH2+]C1 647547224 375659684 /nfs/dbraw/zinc/65/96/84/375659684.db2.gz RTAZSIZCNFCFPY-ZETCQYMHSA-N 2 1 193.241 -0.078 20 0 ABADMP C[C@H](C[NH3+])[NH2+]CC1CC[NH2+]CC1 647547411 375660252 /nfs/dbraw/zinc/66/02/52/375660252.db2.gz VMYUAPKYMVNIDP-MRVPVSSYSA-N 3 1 171.288 -0.077 20 0 ABADMP C[N@@H+](CCN)CC1CC[NH2+]CC1 647551803 375662199 /nfs/dbraw/zinc/66/21/99/375662199.db2.gz NFODZVRFPPHXHH-UHFFFAOYSA-N 2 1 171.288 -0.124 20 0 ABADMP CN(CC[NH3+])CC1CC[NH2+]CC1 647551803 375662202 /nfs/dbraw/zinc/66/22/02/375662202.db2.gz NFODZVRFPPHXHH-UHFFFAOYSA-N 2 1 171.288 -0.124 20 0 ABADMP C[C@@H]1[C@H](C(=O)NCC[NH3+])CC[N@H+]1C 647605439 375665388 /nfs/dbraw/zinc/66/53/88/375665388.db2.gz CAYOENYRXJZQQM-HTQZYQBOSA-N 2 1 185.271 -0.599 20 0 ABADMP C[NH2+]CCNC(=O)[C@@H]1CC[N@@H+](C)[C@@H]1C 647743961 375666450 /nfs/dbraw/zinc/66/64/50/375666450.db2.gz LGFVROFGGGBGGR-RKDXNWHRSA-N 2 1 199.298 -0.338 20 0 ABADMP CNC(=O)C[NH2+][C@](C)(CN)C1CC1 647867938 375670329 /nfs/dbraw/zinc/67/03/29/375670329.db2.gz WBQMYJWVQQZBOE-SECBINFHSA-N 2 1 185.271 -0.551 20 0 ABADMP CN(C)C(=O)C[NH2+][C@](C)(CN)C1CC1 647867917 375670560 /nfs/dbraw/zinc/67/05/60/375670560.db2.gz BSBAIVGSIJJASC-SNVBAGLBSA-N 2 1 199.298 -0.208 20 0 ABADMP CNC(=O)C[NH2+][C@@](C)(CN)C1CC1 647867939 375670656 /nfs/dbraw/zinc/67/06/56/375670656.db2.gz WBQMYJWVQQZBOE-VIFPVBQESA-N 2 1 185.271 -0.551 20 0 ABADMP CN(C)C(=O)C[NH2+][C@@](C)(CN)C1CC1 647867916 375670822 /nfs/dbraw/zinc/67/08/22/375670822.db2.gz BSBAIVGSIJJASC-JTQLQIEISA-N 2 1 199.298 -0.208 20 0 ABADMP CC[N@@H+](CCCO)CCOCC[NH3+] 647888066 375672820 /nfs/dbraw/zinc/67/28/20/375672820.db2.gz HXGWMILWDGYWHK-UHFFFAOYSA-N 2 1 190.287 -0.334 20 0 ABADMP C[N@@H+](CCOCC[NH3+])C1CC([NH3+])C1 647982623 375681767 /nfs/dbraw/zinc/68/17/67/375681767.db2.gz GSTJCOHKPLSSOC-UHFFFAOYSA-N 3 1 187.287 -0.617 20 0 ABADMP CN(CCOCC[NH3+])C1CC([NH3+])C1 647982623 375681771 /nfs/dbraw/zinc/68/17/71/375681771.db2.gz GSTJCOHKPLSSOC-UHFFFAOYSA-N 2 1 187.287 -0.617 20 0 ABADMP C[NH2+]CCC[N@H+](C)CCOCC[NH3+] 647992452 375685259 /nfs/dbraw/zinc/68/52/59/375685259.db2.gz APFZFIVHTQKAAS-UHFFFAOYSA-N 3 1 189.303 -0.497 20 0 ABADMP C[NH2+]CCC[N@@H+](C)CCOCC[NH3+] 647992452 375685263 /nfs/dbraw/zinc/68/52/63/375685263.db2.gz APFZFIVHTQKAAS-UHFFFAOYSA-N 3 1 189.303 -0.497 20 0 ABADMP C[C@H](C[NH3+])NC(=O)[C@@H]1CC[N@@H+](C)[C@@H]1C 648110591 375693083 /nfs/dbraw/zinc/69/30/83/375693083.db2.gz OKOHPSGWULOGCE-IWSPIJDZSA-N 2 1 199.298 -0.210 20 0 ABADMP C[C@@H]([NH3+])CNC(=O)[C@@H]1CC[N@@H+](C)[C@@H]1C 648129618 375694642 /nfs/dbraw/zinc/69/46/42/375694642.db2.gz OSDCUYHAWXXZRO-IWSPIJDZSA-N 2 1 199.298 -0.210 20 0 ABADMP C[C@H]([NH3+])CNC(=O)[C@@H]1CC[N@@H+](C)[C@@H]1C 648129617 375694703 /nfs/dbraw/zinc/69/47/03/375694703.db2.gz OSDCUYHAWXXZRO-DJLDLDEBSA-N 2 1 199.298 -0.210 20 0 ABADMP CN(CC[N@@H+](C)C1CC1)C(=O)C[NH3+] 648165916 375699660 /nfs/dbraw/zinc/69/96/60/375699660.db2.gz VTPMKDQHYDVWEQ-UHFFFAOYSA-N 2 1 185.271 -0.502 20 0 ABADMP C[C@H]1C[N@@H+](C)CC[C@@H]1N(C)C(=O)C[NH3+] 648156216 375699564 /nfs/dbraw/zinc/69/95/64/375699564.db2.gz GHILNEWOBNWCSO-IUCAKERBSA-N 2 1 199.298 -0.256 20 0 ABADMP C[C@@H]1C[N@@H+](C)CC[C@H]1N(C)C(=O)C[NH3+] 648156217 375699594 /nfs/dbraw/zinc/69/95/94/375699594.db2.gz GHILNEWOBNWCSO-RKDXNWHRSA-N 2 1 199.298 -0.256 20 0 ABADMP C[C@@H]1C[N@@H+](C)CC[C@@H]1N(C)C(=O)C[NH3+] 648156214 375699724 /nfs/dbraw/zinc/69/97/24/375699724.db2.gz GHILNEWOBNWCSO-BDAKNGLRSA-N 2 1 199.298 -0.256 20 0 ABADMP C[C@H]1C[N@@H+](C)CC[C@H]1N(C)C(=O)C[NH3+] 648156215 375699843 /nfs/dbraw/zinc/69/98/43/375699843.db2.gz GHILNEWOBNWCSO-DTWKUNHWSA-N 2 1 199.298 -0.256 20 0 ABADMP C[C@@H]1[C@H](C(=O)N(C)CC[NH3+])CC[N@H+]1C 648177821 375701189 /nfs/dbraw/zinc/70/11/89/375701189.db2.gz WRHZQSJNAVNXJI-RKDXNWHRSA-N 2 1 199.298 -0.256 20 0 ABADMP CCC[N@@H+](C)CC(=O)N1CC[NH2+]CC1 37098439 409320943 /nfs/dbraw/zinc/32/09/43/409320943.db2.gz LKZUCCDCUZHDIM-UHFFFAOYSA-N 2 1 199.298 -0.240 20 0 ABADMP CCC[N@@H+](C)C[C@H](O)C[NH3+] 37098205 409321109 /nfs/dbraw/zinc/32/11/09/409321109.db2.gz VKCPHNPTCPWBSX-SSDOTTSWSA-N 2 1 146.234 -0.352 20 0 ABADMP CCC[N@@H+](C)C[C@@H](O)C[NH3+] 37098206 409322907 /nfs/dbraw/zinc/32/29/07/409322907.db2.gz VKCPHNPTCPWBSX-ZETCQYMHSA-N 2 1 146.234 -0.352 20 0 ABADMP CC(C)C[N@@H+](C)C[C@H](O)C[NH3+] 37108341 409325203 /nfs/dbraw/zinc/32/52/03/409325203.db2.gz OZWFSJAMGAPXKZ-MRVPVSSYSA-N 2 1 160.261 -0.106 20 0 ABADMP CC(C)C[N@@H+](C)C[C@@H](O)C[NH3+] 37108342 409326018 /nfs/dbraw/zinc/32/60/18/409326018.db2.gz OZWFSJAMGAPXKZ-QMMMGPOBSA-N 2 1 160.261 -0.106 20 0 ABADMP C[NH2+]CCCC(=O)N1CC[NH+](C)CC1 37477473 409328419 /nfs/dbraw/zinc/32/84/19/409328419.db2.gz FMBNTELASIRDMY-UHFFFAOYSA-N 2 1 199.298 -0.240 20 0 ABADMP CC[C@@H]([NH3+])C(=O)NC[C@@H]1CC[N@@H+](C)C1 37484921 409330768 /nfs/dbraw/zinc/33/07/68/409330768.db2.gz CJRFEILDZKDPAL-DTWKUNHWSA-N 2 1 199.298 -0.208 20 0 ABADMP C[N@H+]1CC[C@H](CNC(=O)CCC[NH3+])C1 37484906 409331087 /nfs/dbraw/zinc/33/10/87/409331087.db2.gz VAFGAODQWYDOGZ-SECBINFHSA-N 2 1 199.298 -0.207 20 0 ABADMP CC[C@H]([NH3+])C(=O)NC[C@@H]1CC[N@@H+](C)C1 37484920 409331127 /nfs/dbraw/zinc/33/11/27/409331127.db2.gz CJRFEILDZKDPAL-IUCAKERBSA-N 2 1 199.298 -0.208 20 0 ABADMP CC[C@H]([NH3+])C(=O)NC[C@H]1CC[N@@H+](C)C1 37484922 409331430 /nfs/dbraw/zinc/33/14/30/409331430.db2.gz CJRFEILDZKDPAL-BDAKNGLRSA-N 2 1 199.298 -0.208 20 0 ABADMP CC[C@@H]([NH3+])C(=O)NC[C@H]1CC[N@@H+](C)C1 37484923 409331507 /nfs/dbraw/zinc/33/15/07/409331507.db2.gz CJRFEILDZKDPAL-RKDXNWHRSA-N 2 1 199.298 -0.208 20 0 ABADMP CC[N@H+]1CC[C@@H](CNC(=O)C[NH2+]C)C1 37484141 409331640 /nfs/dbraw/zinc/33/16/40/409331640.db2.gz PGRJNPSXIYMWDZ-VIFPVBQESA-N 2 1 199.298 -0.336 20 0 ABADMP CC[C@H](C(N)=O)[N@H+](C)CCC[NH3+] 61676087 409400103 /nfs/dbraw/zinc/40/01/03/409400103.db2.gz PAXPIWITFJHEAG-SSDOTTSWSA-N 2 1 173.260 -0.469 20 0 ABADMP CC[N@H+]1CC[C@H](CNC(=O)C[NH2+]C)C1 37484140 409332449 /nfs/dbraw/zinc/33/24/49/409332449.db2.gz PGRJNPSXIYMWDZ-SECBINFHSA-N 2 1 199.298 -0.336 20 0 ABADMP C[N@H+]1CC[C@@H](CNC(=O)CCC[NH3+])C1 37484907 409332478 /nfs/dbraw/zinc/33/24/78/409332478.db2.gz VAFGAODQWYDOGZ-VIFPVBQESA-N 2 1 199.298 -0.207 20 0 ABADMP CCC[N@@H+](C)CC(=O)NCC[NH3+] 40605574 409342963 /nfs/dbraw/zinc/34/29/63/409342963.db2.gz GJPQHMODBWSUFU-UHFFFAOYSA-N 2 1 173.260 -0.597 20 0 ABADMP CC(C)[N@H+]1CC[C@H](CNC(=O)C[NH3+])C1 40624333 409343156 /nfs/dbraw/zinc/34/31/56/409343156.db2.gz XQXVSQZDJPDGFC-SECBINFHSA-N 2 1 199.298 -0.208 20 0 ABADMP CC(C)[N@H+]1CC[C@@H](CNC(=O)C[NH3+])C1 40624336 409343665 /nfs/dbraw/zinc/34/36/65/409343665.db2.gz XQXVSQZDJPDGFC-VIFPVBQESA-N 2 1 199.298 -0.208 20 0 ABADMP CC[N@H+]1CC[C@H](CNC(=O)[C@H](C)[NH3+])C1 40457678 409344460 /nfs/dbraw/zinc/34/44/60/409344460.db2.gz MTFQFKGAWQJLCP-DTWKUNHWSA-N 2 1 199.298 -0.208 20 0 ABADMP CC[N@H+]1CC[C@@H](CNC(=O)[C@H](C)[NH3+])C1 40457679 409344475 /nfs/dbraw/zinc/34/44/75/409344475.db2.gz MTFQFKGAWQJLCP-IUCAKERBSA-N 2 1 199.298 -0.208 20 0 ABADMP C[NH2+]C[C@@](C)(O)C[N@H+](C)CCOC 652336789 409352634 /nfs/dbraw/zinc/35/26/34/409352634.db2.gz AOPAITOVMMUOCZ-SECBINFHSA-N 2 1 190.287 -0.465 20 0 ABADMP C[NH2+]C[C@@](C)(O)C[N@@H+](C)CCOC 652336789 409352639 /nfs/dbraw/zinc/35/26/39/409352639.db2.gz AOPAITOVMMUOCZ-SECBINFHSA-N 2 1 190.287 -0.465 20 0 ABADMP C[N@H+](CC(N)=O)CC1CC[NH2+]CC1 43497631 409352784 /nfs/dbraw/zinc/35/27/84/409352784.db2.gz NRHDALQSHJJFBA-UHFFFAOYSA-N 2 1 185.271 -0.597 20 0 ABADMP [NH3+]CCOCC[N@H+]1CCC[C@H](O)C1 652353516 409353254 /nfs/dbraw/zinc/35/32/54/409353254.db2.gz NIZWWVQAYOOEJU-VIFPVBQESA-N 2 1 188.271 -0.582 20 0 ABADMP [NH3+]CCOCC[N@H+]1CCC[C@@H](O)C1 652353515 409353303 /nfs/dbraw/zinc/35/33/03/409353303.db2.gz NIZWWVQAYOOEJU-SECBINFHSA-N 2 1 188.271 -0.582 20 0 ABADMP C[NH2+]C[C@](C)(O)C[N@H+](C)CCOC 652336790 409353514 /nfs/dbraw/zinc/35/35/14/409353514.db2.gz AOPAITOVMMUOCZ-VIFPVBQESA-N 2 1 190.287 -0.465 20 0 ABADMP C[NH2+]C[C@](C)(O)C[N@@H+](C)CCOC 652336790 409353518 /nfs/dbraw/zinc/35/35/18/409353518.db2.gz AOPAITOVMMUOCZ-VIFPVBQESA-N 2 1 190.287 -0.465 20 0 ABADMP C[NH2+]CC(=O)NC[C@@H]1CCC[N@@H+](C)C1 44538904 409355602 /nfs/dbraw/zinc/35/56/02/409355602.db2.gz PQGFBSLPMJAEBU-VIFPVBQESA-N 2 1 199.298 -0.336 20 0 ABADMP CC[NH+]1CCN(C(=O)CC[NH2+]C)CC1 43601153 409355697 /nfs/dbraw/zinc/35/56/97/409355697.db2.gz WNHDRHCOXIPUAD-UHFFFAOYSA-N 2 1 199.298 -0.240 20 0 ABADMP C[N@H+]1CCC[C@H](CNC(=O)CC[NH3+])C1 44538101 409355856 /nfs/dbraw/zinc/35/58/56/409355856.db2.gz ZFMXQFVPEGWMRA-SECBINFHSA-N 2 1 199.298 -0.207 20 0 ABADMP C[N@H+]1CCC[C@@H](CNC(=O)CC[NH3+])C1 44538103 409356609 /nfs/dbraw/zinc/35/66/09/409356609.db2.gz ZFMXQFVPEGWMRA-VIFPVBQESA-N 2 1 199.298 -0.207 20 0 ABADMP C[NH2+]CC(=O)NC[C@H]1CCC[N@@H+](C)C1 44538906 409357889 /nfs/dbraw/zinc/35/78/89/409357889.db2.gz PQGFBSLPMJAEBU-SECBINFHSA-N 2 1 199.298 -0.336 20 0 ABADMP C[NH2+]CC(=O)N[C@H]1CC[N@H+](C2CC2)C1 44726764 409359149 /nfs/dbraw/zinc/35/91/49/409359149.db2.gz VSJITFLNZQXAAI-QMMMGPOBSA-N 2 1 197.282 -0.441 20 0 ABADMP C[NH2+]CC(=O)N[C@@H]1CC[N@H+](C2CC2)C1 44726763 409359913 /nfs/dbraw/zinc/35/99/13/409359913.db2.gz VSJITFLNZQXAAI-MRVPVSSYSA-N 2 1 197.282 -0.441 20 0 ABADMP Cc1[nH+]ccn1CC[NH2+]CCC(N)=O 49330140 409373350 /nfs/dbraw/zinc/37/33/50/409373350.db2.gz MQNSUCJORKFPFV-UHFFFAOYSA-N 2 1 196.254 -0.343 20 0 ABADMP C[C@H](C(=O)N(C)C)[N@H+]1CC[C@H](C[NH3+])C1 50249141 409378618 /nfs/dbraw/zinc/37/86/18/409378618.db2.gz BNQAZMKQAXNNLH-RKDXNWHRSA-N 2 1 199.298 -0.256 20 0 ABADMP CCCNC(=O)C[N@@H+]1CC[C@H](C[NH3+])C1 50247113 409378789 /nfs/dbraw/zinc/37/87/89/409378789.db2.gz FIFKQFBSWJWIBL-SECBINFHSA-N 2 1 199.298 -0.207 20 0 ABADMP CCCNC(=O)C[N@H+]1CC[C@H](C[NH3+])C1 50247113 409378796 /nfs/dbraw/zinc/37/87/96/409378796.db2.gz FIFKQFBSWJWIBL-SECBINFHSA-N 2 1 199.298 -0.207 20 0 ABADMP CC(C)NC(=O)C[N@@H+]1CC[C@H](C[NH3+])C1 50249028 409379094 /nfs/dbraw/zinc/37/90/94/409379094.db2.gz XYXQIBAOHAXGLG-SECBINFHSA-N 2 1 199.298 -0.208 20 0 ABADMP CC(C)NC(=O)C[N@H+]1CC[C@H](C[NH3+])C1 50249028 409379098 /nfs/dbraw/zinc/37/90/98/409379098.db2.gz XYXQIBAOHAXGLG-SECBINFHSA-N 2 1 199.298 -0.208 20 0 ABADMP CN(C)C(=O)C[N@@H+]1CC[C@H](C[NH3+])C1 50249063 409379197 /nfs/dbraw/zinc/37/91/97/409379197.db2.gz IOMXMIYHBKFCQY-MRVPVSSYSA-N 2 1 185.271 -0.645 20 0 ABADMP CN(C)C(=O)C[N@H+]1CC[C@H](C[NH3+])C1 50249063 409379202 /nfs/dbraw/zinc/37/92/02/409379202.db2.gz IOMXMIYHBKFCQY-MRVPVSSYSA-N 2 1 185.271 -0.645 20 0 ABADMP CC(C)NC(=O)C[N@@H+]1CC[C@@H](C[NH3+])C1 50249030 409379439 /nfs/dbraw/zinc/37/94/39/409379439.db2.gz XYXQIBAOHAXGLG-VIFPVBQESA-N 2 1 199.298 -0.208 20 0 ABADMP CC(C)NC(=O)C[N@H+]1CC[C@@H](C[NH3+])C1 50249030 409379445 /nfs/dbraw/zinc/37/94/45/409379445.db2.gz XYXQIBAOHAXGLG-VIFPVBQESA-N 2 1 199.298 -0.208 20 0 ABADMP CN(C)C(=O)C[N@@H+]1CC[C@@H](C[NH3+])C1 50249064 409379649 /nfs/dbraw/zinc/37/96/49/409379649.db2.gz IOMXMIYHBKFCQY-QMMMGPOBSA-N 2 1 185.271 -0.645 20 0 ABADMP CN(C)C(=O)C[N@H+]1CC[C@@H](C[NH3+])C1 50249064 409379653 /nfs/dbraw/zinc/37/96/53/409379653.db2.gz IOMXMIYHBKFCQY-QMMMGPOBSA-N 2 1 185.271 -0.645 20 0 ABADMP [NH3+]C[C@H]1CC[N@H+](CC(=O)NC2CC2)C1 50249066 409379727 /nfs/dbraw/zinc/37/97/27/409379727.db2.gz XLVDFRJJOXWPKZ-MRVPVSSYSA-N 2 1 197.282 -0.454 20 0 ABADMP [NH3+]C[C@H]1CC[N@@H+](CC(=O)NC2CC2)C1 50249066 409379734 /nfs/dbraw/zinc/37/97/34/409379734.db2.gz XLVDFRJJOXWPKZ-MRVPVSSYSA-N 2 1 197.282 -0.454 20 0 ABADMP CCCNC(=O)C[N@@H+]1CC[C@@H](C[NH3+])C1 50247115 409379799 /nfs/dbraw/zinc/37/97/99/409379799.db2.gz FIFKQFBSWJWIBL-VIFPVBQESA-N 2 1 199.298 -0.207 20 0 ABADMP CCCNC(=O)C[N@H+]1CC[C@@H](C[NH3+])C1 50247115 409379806 /nfs/dbraw/zinc/37/98/06/409379806.db2.gz FIFKQFBSWJWIBL-VIFPVBQESA-N 2 1 199.298 -0.207 20 0 ABADMP CCNC(=O)C[N@@H+]1CC[C@@H](C[NH3+])C1 50249058 409380097 /nfs/dbraw/zinc/38/00/97/409380097.db2.gz BDYDMRDEGGGKSY-QMMMGPOBSA-N 2 1 185.271 -0.597 20 0 ABADMP CCNC(=O)C[N@H+]1CC[C@@H](C[NH3+])C1 50249058 409380101 /nfs/dbraw/zinc/38/01/01/409380101.db2.gz BDYDMRDEGGGKSY-QMMMGPOBSA-N 2 1 185.271 -0.597 20 0 ABADMP C[C@@H](C(=O)N(C)C)[N@H+]1CC[C@H](C[NH3+])C1 50249140 409380388 /nfs/dbraw/zinc/38/03/88/409380388.db2.gz BNQAZMKQAXNNLH-DTWKUNHWSA-N 2 1 199.298 -0.256 20 0 ABADMP [NH3+]C[C@@H]1CC[N@H+](CC(=O)NC2CC2)C1 50249068 409380552 /nfs/dbraw/zinc/38/05/52/409380552.db2.gz XLVDFRJJOXWPKZ-QMMMGPOBSA-N 2 1 197.282 -0.454 20 0 ABADMP [NH3+]C[C@@H]1CC[N@@H+](CC(=O)NC2CC2)C1 50249068 409380557 /nfs/dbraw/zinc/38/05/57/409380557.db2.gz XLVDFRJJOXWPKZ-QMMMGPOBSA-N 2 1 197.282 -0.454 20 0 ABADMP CCNC(=O)C[N@@H+]1CC[C@H](C[NH3+])C1 50249056 409380895 /nfs/dbraw/zinc/38/08/95/409380895.db2.gz BDYDMRDEGGGKSY-MRVPVSSYSA-N 2 1 185.271 -0.597 20 0 ABADMP CCNC(=O)C[N@H+]1CC[C@H](C[NH3+])C1 50249056 409380901 /nfs/dbraw/zinc/38/09/01/409380901.db2.gz BDYDMRDEGGGKSY-MRVPVSSYSA-N 2 1 185.271 -0.597 20 0 ABADMP CC(C)[N@@H+](CC(N)=O)C[C@H]1CC[NH2+]C1 51889785 409383472 /nfs/dbraw/zinc/38/34/72/409383472.db2.gz SSMLYROZFQUTCD-VIFPVBQESA-N 2 1 199.298 -0.208 20 0 ABADMP CC(C)[N@H+](CC(N)=O)C[C@H]1CC[NH2+]C1 51889785 409383477 /nfs/dbraw/zinc/38/34/77/409383477.db2.gz SSMLYROZFQUTCD-VIFPVBQESA-N 2 1 199.298 -0.208 20 0 ABADMP CC(C)[N@@H+](CC(N)=O)C[C@@H]1CC[NH2+]C1 51889783 409385115 /nfs/dbraw/zinc/38/51/15/409385115.db2.gz SSMLYROZFQUTCD-SECBINFHSA-N 2 1 199.298 -0.208 20 0 ABADMP CC(C)[N@H+](CC(N)=O)C[C@@H]1CC[NH2+]C1 51889783 409385120 /nfs/dbraw/zinc/38/51/20/409385120.db2.gz SSMLYROZFQUTCD-SECBINFHSA-N 2 1 199.298 -0.208 20 0 ABADMP CC(C)[N@@H+](C)CCNC(=O)[C@H](C)[NH3+] 54133420 409389607 /nfs/dbraw/zinc/38/96/07/409389607.db2.gz WXNLIJMPLYFECE-QMMMGPOBSA-N 2 1 187.287 -0.210 20 0 ABADMP CC(C)[N@@H+](C)CCNC(=O)C[NH3+] 54133454 409390073 /nfs/dbraw/zinc/39/00/73/409390073.db2.gz YXVNCDRGIIGROF-UHFFFAOYSA-N 2 1 173.260 -0.599 20 0 ABADMP CC(C)[N@@H+](C)CCNC(=O)[C@@H](C)[NH3+] 54133450 409390576 /nfs/dbraw/zinc/39/05/76/409390576.db2.gz WXNLIJMPLYFECE-MRVPVSSYSA-N 2 1 187.287 -0.210 20 0 ABADMP C[NH2+]CC(=O)NCC[N@@H+](C)C(C)C 54133569 409390784 /nfs/dbraw/zinc/39/07/84/409390784.db2.gz ODVQZIBTCFTEBF-UHFFFAOYSA-N 2 1 187.287 -0.338 20 0 ABADMP CC(C)[N@@H+](C)CCNC(=O)CC[NH3+] 54128962 409390808 /nfs/dbraw/zinc/39/08/08/409390808.db2.gz MOKXYSUOOGTMDA-UHFFFAOYSA-N 2 1 187.287 -0.208 20 0 ABADMP CC[C@@H]([NH3+])C(=O)NCC[N@@H+](C)C1CC1 59931477 409397578 /nfs/dbraw/zinc/39/75/78/409397578.db2.gz JGJFWOQVEXMRRV-SECBINFHSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[C@H]([NH3+])C(=O)NCC[N@@H+](C)C1CC1 59931473 409398579 /nfs/dbraw/zinc/39/85/79/409398579.db2.gz JGJFWOQVEXMRRV-VIFPVBQESA-N 2 1 199.298 -0.066 20 0 ABADMP CC[C@@H](C(N)=O)[N@H+](C)CCC[NH3+] 61676086 409400019 /nfs/dbraw/zinc/40/00/19/409400019.db2.gz PAXPIWITFJHEAG-ZETCQYMHSA-N 2 1 173.260 -0.469 20 0 ABADMP CC[C@@H](C(N)=O)[N@@H+](C)CCC[NH3+] 61676086 409400023 /nfs/dbraw/zinc/40/00/23/409400023.db2.gz PAXPIWITFJHEAG-ZETCQYMHSA-N 2 1 173.260 -0.469 20 0 ABADMP CC[C@H](C(N)=O)[N@H+]1CC[C@H](C[NH3+])C1 61678268 409400092 /nfs/dbraw/zinc/40/00/92/409400092.db2.gz BLMDYSAPWRSXTN-HTQZYQBOSA-N 2 1 185.271 -0.469 20 0 ABADMP CC[C@H](C(N)=O)[N@@H+](C)CCC[NH3+] 61676087 409400105 /nfs/dbraw/zinc/40/01/05/409400105.db2.gz PAXPIWITFJHEAG-SSDOTTSWSA-N 2 1 173.260 -0.469 20 0 ABADMP CC[C@@H](C(N)=O)[N@H+]1CC[C@H](C[NH3+])C1 61678267 409400149 /nfs/dbraw/zinc/40/01/49/409400149.db2.gz BLMDYSAPWRSXTN-SFYZADRCSA-N 2 1 185.271 -0.469 20 0 ABADMP CC[N@H+]1CCC[C@@H](C(=O)NCC[NH3+])C1 63178696 409405976 /nfs/dbraw/zinc/40/59/76/409405976.db2.gz HHMYOJQJNRKLTK-SECBINFHSA-N 2 1 199.298 -0.207 20 0 ABADMP CC[N@H+]1CCC[C@H](C(=O)NCC[NH3+])C1 63178695 409406485 /nfs/dbraw/zinc/40/64/85/409406485.db2.gz HHMYOJQJNRKLTK-VIFPVBQESA-N 2 1 199.298 -0.207 20 0 ABADMP CNC(=O)C[N@H+]1CCC[C@@H](CC[NH3+])C1 69626553 409409762 /nfs/dbraw/zinc/40/97/62/409409762.db2.gz QFJLAUNGQJXMNQ-VIFPVBQESA-N 2 1 199.298 -0.207 20 0 ABADMP C[C@@H](C(N)=O)[N@H+]1CCC[C@H](CC[NH3+])C1 69626359 409409784 /nfs/dbraw/zinc/40/97/84/409409784.db2.gz HZMLAOURMUMWTE-DTWKUNHWSA-N 2 1 199.298 -0.079 20 0 ABADMP NC(=O)C[N@H+]1CCC[C@@H](CC[NH3+])C1 69626477 409409947 /nfs/dbraw/zinc/40/99/47/409409947.db2.gz NSLWEDPYFMQSOT-QMMMGPOBSA-N 2 1 185.271 -0.468 20 0 ABADMP C[C@H](C(N)=O)[N@H+]1CCC[C@H](CC[NH3+])C1 69626362 409410187 /nfs/dbraw/zinc/41/01/87/409410187.db2.gz HZMLAOURMUMWTE-RKDXNWHRSA-N 2 1 199.298 -0.079 20 0 ABADMP CNC(=O)C[N@H+]1CCC[C@H](CC[NH3+])C1 69626550 409410283 /nfs/dbraw/zinc/41/02/83/409410283.db2.gz QFJLAUNGQJXMNQ-SECBINFHSA-N 2 1 199.298 -0.207 20 0 ABADMP NC(=O)C[N@H+]1CCC[C@H](CC[NH3+])C1 69626475 409410299 /nfs/dbraw/zinc/41/02/99/409410299.db2.gz NSLWEDPYFMQSOT-MRVPVSSYSA-N 2 1 185.271 -0.468 20 0 ABADMP C[NH2+][C@@H](C)C(=O)NCC(F)(F)C[NH3+] 655453627 409411107 /nfs/dbraw/zinc/41/11/07/409411107.db2.gz MGXAODMUKYYXFB-YFKPBYRVSA-N 2 1 195.213 -0.696 20 0 ABADMP COCCOCC[N@@H+](C)CCC[NH3+] 70026759 409416414 /nfs/dbraw/zinc/41/64/14/409416414.db2.gz KLPZVLZLAUIFJP-UHFFFAOYSA-N 2 1 190.287 -0.070 20 0 ABADMP CN1CC[C@@H]([N@H+](C)CCC[NH3+])C1=O 70582684 409427640 /nfs/dbraw/zinc/42/76/40/409427640.db2.gz BLMXXWIKRSXOJL-MRVPVSSYSA-N 2 1 185.271 -0.502 20 0 ABADMP CN1CC[C@@H]([N@@H+](C)CCC[NH3+])C1=O 70582684 409427644 /nfs/dbraw/zinc/42/76/44/409427644.db2.gz BLMXXWIKRSXOJL-MRVPVSSYSA-N 2 1 185.271 -0.502 20 0 ABADMP CN1CC[C@H]([N@H+]2CC[C@H](C[NH3+])C2)C1=O 70583837 409427782 /nfs/dbraw/zinc/42/77/82/409427782.db2.gz QDYOLOLUIBKLRC-BDAKNGLRSA-N 2 1 197.282 -0.502 20 0 ABADMP CN1CC[C@H]([N@H+](C)CCC[NH3+])C1=O 70582683 409428036 /nfs/dbraw/zinc/42/80/36/409428036.db2.gz BLMXXWIKRSXOJL-QMMMGPOBSA-N 2 1 185.271 -0.502 20 0 ABADMP CN1CC[C@H]([N@@H+](C)CCC[NH3+])C1=O 70582683 409428041 /nfs/dbraw/zinc/42/80/41/409428041.db2.gz BLMXXWIKRSXOJL-QMMMGPOBSA-N 2 1 185.271 -0.502 20 0 ABADMP CN1CC[C@@H]([N@H+]2CC[C@H](C[NH3+])C2)C1=O 70583838 409428826 /nfs/dbraw/zinc/42/88/26/409428826.db2.gz QDYOLOLUIBKLRC-RKDXNWHRSA-N 2 1 197.282 -0.502 20 0 ABADMP COCCC[N@H+](C)CCNC(N)=[NH2+] 656508375 409439980 /nfs/dbraw/zinc/43/99/80/409439980.db2.gz WQDDLXBTHCQLGW-UHFFFAOYSA-N 2 1 188.275 -0.562 20 0 ABADMP COCCC[N@@H+](C)CCNC(N)=[NH2+] 656508375 409439983 /nfs/dbraw/zinc/43/99/83/409439983.db2.gz WQDDLXBTHCQLGW-UHFFFAOYSA-N 2 1 188.275 -0.562 20 0 ABADMP C[N@H+](CCO)CC(C)(C)[NH3+] 107116791 409457322 /nfs/dbraw/zinc/45/73/22/409457322.db2.gz NWCGGTXLPQSNCQ-UHFFFAOYSA-N 2 1 146.234 -0.352 20 0 ABADMP C[N@@H+](CCO)CC(C)(C)[NH3+] 107116791 409457325 /nfs/dbraw/zinc/45/73/25/409457325.db2.gz NWCGGTXLPQSNCQ-UHFFFAOYSA-N 2 1 146.234 -0.352 20 0 ABADMP C1C[NH+](CC[C@H]2CC[NH2+]C2)CCN1 108336661 409461488 /nfs/dbraw/zinc/46/14/88/409461488.db2.gz PJBNGTYBEWVZSD-SNVBAGLBSA-N 2 1 183.299 -0.109 20 0 ABADMP C1C[NH+](CC[C@@H]2CC[NH2+]C2)CCN1 108336659 409461794 /nfs/dbraw/zinc/46/17/94/409461794.db2.gz PJBNGTYBEWVZSD-JTQLQIEISA-N 2 1 183.299 -0.109 20 0 ABADMP C[C@@H]1C[C@@H](NC(=O)CC[NH3+])CC[N@H+]1C 123101785 409467291 /nfs/dbraw/zinc/46/72/91/409467291.db2.gz IEKAAAFFMHWDEV-BDAKNGLRSA-N 2 1 199.298 -0.066 20 0 ABADMP C[C@H]1C[C@H](NC(=O)CC[NH3+])CC[N@H+]1C 123101600 409467372 /nfs/dbraw/zinc/46/73/72/409467372.db2.gz IEKAAAFFMHWDEV-DTWKUNHWSA-N 2 1 199.298 -0.066 20 0 ABADMP C[C@H]1C[C@@H](NC(=O)CC[NH3+])CC[N@H+]1C 123101991 409467641 /nfs/dbraw/zinc/46/76/41/409467641.db2.gz IEKAAAFFMHWDEV-IUCAKERBSA-N 2 1 199.298 -0.066 20 0 ABADMP C[C@@H]1C[C@H](NC(=O)CC[NH3+])CC[N@H+]1C 123101428 409468123 /nfs/dbraw/zinc/46/81/23/409468123.db2.gz IEKAAAFFMHWDEV-RKDXNWHRSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[C@H](C(N)=O)[N@H+]1C[C@H](C[NH3+])C[C@@H]1C 126965345 409476947 /nfs/dbraw/zinc/47/69/47/409476947.db2.gz ZYDJRTLXDLZCCQ-XHNCKOQMSA-N 2 1 199.298 -0.081 20 0 ABADMP CCNC(=O)C[N@@H+]1C[C@@H](C[NH3+])C[C@@H]1C 126922116 409477397 /nfs/dbraw/zinc/47/73/97/409477397.db2.gz HQIDAYHDITZUJT-DTWKUNHWSA-N 2 1 199.298 -0.208 20 0 ABADMP CCNC(=O)C[N@H+]1C[C@@H](C[NH3+])C[C@@H]1C 126922116 409477402 /nfs/dbraw/zinc/47/74/02/409477402.db2.gz HQIDAYHDITZUJT-DTWKUNHWSA-N 2 1 199.298 -0.208 20 0 ABADMP CCNC(=O)C[N@@H+]1C[C@H](C[NH3+])C[C@@H]1C 126921855 409478664 /nfs/dbraw/zinc/47/86/64/409478664.db2.gz HQIDAYHDITZUJT-IUCAKERBSA-N 2 1 199.298 -0.208 20 0 ABADMP CCNC(=O)C[N@H+]1C[C@H](C[NH3+])C[C@@H]1C 126921855 409478666 /nfs/dbraw/zinc/47/86/66/409478666.db2.gz HQIDAYHDITZUJT-IUCAKERBSA-N 2 1 199.298 -0.208 20 0 ABADMP C[C@@H](C(N)=O)[N@H+]1C[C@@H](C[NH3+])C[C@H]1C 126935519 409478857 /nfs/dbraw/zinc/47/88/57/409478857.db2.gz WJLZDMTTYCGPGY-GJMOJQLCSA-N 2 1 185.271 -0.471 20 0 ABADMP C[C@@H](C(N)=O)[N@H+]1C[C@H](C[NH3+])C[C@H]1C 126935994 409479034 /nfs/dbraw/zinc/47/90/34/409479034.db2.gz WJLZDMTTYCGPGY-CSMHCCOUSA-N 2 1 185.271 -0.471 20 0 ABADMP C[C@H](O)CC[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 134135965 409499820 /nfs/dbraw/zinc/49/98/20/409499820.db2.gz YSISLFMNNCBFEM-LPEHRKFASA-N 2 1 184.283 -0.092 20 0 ABADMP C[C@@H](O)CC[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 134136167 409500100 /nfs/dbraw/zinc/50/01/00/409500100.db2.gz YSISLFMNNCBFEM-BBBLOLIVSA-N 2 1 184.283 -0.092 20 0 ABADMP CNC(=O)[C@@H](C)C[N@H+](C)C[C@H](C)[NH3+] 300212936 409532110 /nfs/dbraw/zinc/53/21/10/409532110.db2.gz IUWMCEZSEJVWTL-YUMQZZPRSA-N 2 1 187.287 -0.353 20 0 ABADMP CNC(=O)[C@@H](C)C[N@@H+](C)C[C@H](C)[NH3+] 300212936 409532113 /nfs/dbraw/zinc/53/21/13/409532113.db2.gz IUWMCEZSEJVWTL-YUMQZZPRSA-N 2 1 187.287 -0.353 20 0 ABADMP CNC(=O)[C@H](C)C[N@H+](C)C[C@H](C)[NH3+] 300212935 409532495 /nfs/dbraw/zinc/53/24/95/409532495.db2.gz IUWMCEZSEJVWTL-SFYZADRCSA-N 2 1 187.287 -0.353 20 0 ABADMP CNC(=O)[C@H](C)C[N@@H+](C)C[C@H](C)[NH3+] 300212935 409532500 /nfs/dbraw/zinc/53/25/00/409532500.db2.gz IUWMCEZSEJVWTL-SFYZADRCSA-N 2 1 187.287 -0.353 20 0 ABADMP C[C@@H](O)CC[N@@H+](C)CCOCC[NH3+] 301050970 409541341 /nfs/dbraw/zinc/54/13/41/409541341.db2.gz SYMZNQCIRLJYQK-SECBINFHSA-N 2 1 190.287 -0.336 20 0 ABADMP C[C@H](O)CC[N@@H+](C)CCOCC[NH3+] 301050971 409541632 /nfs/dbraw/zinc/54/16/32/409541632.db2.gz SYMZNQCIRLJYQK-VIFPVBQESA-N 2 1 190.287 -0.336 20 0 ABADMP NC(=O)C[N@@H+]1C[C@@H]2CCC[C@]2(C[NH3+])C1 306307951 409558160 /nfs/dbraw/zinc/55/81/60/409558160.db2.gz KGHQXYLUNUGSML-WPRPVWTQSA-N 2 1 197.282 -0.468 20 0 ABADMP NC(=O)C[N@H+]1C[C@@H]2CCC[C@]2(C[NH3+])C1 306307951 409558163 /nfs/dbraw/zinc/55/81/63/409558163.db2.gz KGHQXYLUNUGSML-WPRPVWTQSA-N 2 1 197.282 -0.468 20 0 ABADMP C[C@H]1C[C@@H](C)[C@@H](C[NH3+])C[N@H+]1CC(N)=O 306843426 409594250 /nfs/dbraw/zinc/59/42/50/409594250.db2.gz CYSWKDRZMPXTHF-VGMNWLOBSA-N 2 1 199.298 -0.223 20 0 ABADMP C[C@H]1C[C@@H](C)[C@@H](C[NH3+])C[N@@H+]1CC(N)=O 306843426 409594261 /nfs/dbraw/zinc/59/42/61/409594261.db2.gz CYSWKDRZMPXTHF-VGMNWLOBSA-N 2 1 199.298 -0.223 20 0 ABADMP C[C@@H]1C[C@@H](C)[N@H+](CC(N)=O)C[C@@H]1C[NH3+] 306843422 409595031 /nfs/dbraw/zinc/59/50/31/409595031.db2.gz CYSWKDRZMPXTHF-HLTSFMKQSA-N 2 1 199.298 -0.223 20 0 ABADMP C[C@@H]1C[C@@H](C)[N@@H+](CC(N)=O)C[C@@H]1C[NH3+] 306843422 409595038 /nfs/dbraw/zinc/59/50/38/409595038.db2.gz CYSWKDRZMPXTHF-HLTSFMKQSA-N 2 1 199.298 -0.223 20 0 ABADMP C[C@H]1C[C@@H](C)[C@H](C[NH3+])C[N@H+]1CC(N)=O 306843423 409595313 /nfs/dbraw/zinc/59/53/13/409595313.db2.gz CYSWKDRZMPXTHF-HRDYMLBCSA-N 2 1 199.298 -0.223 20 0 ABADMP C[C@H]1C[C@@H](C)[C@H](C[NH3+])C[N@@H+]1CC(N)=O 306843423 409595318 /nfs/dbraw/zinc/59/53/18/409595318.db2.gz CYSWKDRZMPXTHF-HRDYMLBCSA-N 2 1 199.298 -0.223 20 0 ABADMP C[C@@H]1C[C@@H](C)[N@H+](CC(N)=O)C[C@H]1C[NH3+] 306843425 409595779 /nfs/dbraw/zinc/59/57/79/409595779.db2.gz CYSWKDRZMPXTHF-IWSPIJDZSA-N 2 1 199.298 -0.223 20 0 ABADMP C[C@@H]1C[C@@H](C)[N@@H+](CC(N)=O)C[C@H]1C[NH3+] 306843425 409595780 /nfs/dbraw/zinc/59/57/80/409595780.db2.gz CYSWKDRZMPXTHF-IWSPIJDZSA-N 2 1 199.298 -0.223 20 0 ABADMP C[N@@H+](CCC[NH3+])CCn1cncn1 308131276 409685340 /nfs/dbraw/zinc/68/53/40/409685340.db2.gz DYEHMFFOHHRQHD-UHFFFAOYSA-N 2 1 183.259 -0.441 20 0 ABADMP C[N@@H+](CCC[NH3+])CCOCC[NH3+] 308159726 409689792 /nfs/dbraw/zinc/68/97/92/409689792.db2.gz DCOJAMFWPDWTRJ-UHFFFAOYSA-N 3 1 175.276 -0.758 20 0 ABADMP CN(CCC[NH3+])CCOCC[NH3+] 308159726 409689797 /nfs/dbraw/zinc/68/97/97/409689797.db2.gz DCOJAMFWPDWTRJ-UHFFFAOYSA-N 2 1 175.276 -0.758 20 0 ABADMP CC(=O)NCC[N@@H+](C)C[C@@H]1CC[NH2+]C1 308198124 409694973 /nfs/dbraw/zinc/69/49/73/409694973.db2.gz SMDLXOCLXRPNFA-SNVBAGLBSA-N 2 1 199.298 -0.336 20 0 ABADMP CC(=O)NCC[N@H+](C)C[C@@H]1CC[NH2+]C1 308198124 409694985 /nfs/dbraw/zinc/69/49/85/409694985.db2.gz SMDLXOCLXRPNFA-SNVBAGLBSA-N 2 1 199.298 -0.336 20 0 ABADMP CC(=O)NCC[N@@H+](C)C[C@H]1CC[NH2+]C1 308198123 409696230 /nfs/dbraw/zinc/69/62/30/409696230.db2.gz SMDLXOCLXRPNFA-JTQLQIEISA-N 2 1 199.298 -0.336 20 0 ABADMP CC(=O)NCC[N@H+](C)C[C@H]1CC[NH2+]C1 308198123 409696238 /nfs/dbraw/zinc/69/62/38/409696238.db2.gz SMDLXOCLXRPNFA-JTQLQIEISA-N 2 1 199.298 -0.336 20 0 ABADMP CCN1CC[C@H]([N@H+](C)CCC[NH3+])C1=O 662245062 409702492 /nfs/dbraw/zinc/70/24/92/409702492.db2.gz MDIWBDNOKOJGBX-VIFPVBQESA-N 2 1 199.298 -0.112 20 0 ABADMP CCN1CC[C@H]([N@@H+](C)CCC[NH3+])C1=O 662245062 409702495 /nfs/dbraw/zinc/70/24/95/409702495.db2.gz MDIWBDNOKOJGBX-VIFPVBQESA-N 2 1 199.298 -0.112 20 0 ABADMP CN1CCC[C@H]([N@H+](C)CCC[NH3+])C1=O 662246302 409702716 /nfs/dbraw/zinc/70/27/16/409702716.db2.gz RCFRPRTZBXLMAH-VIFPVBQESA-N 2 1 199.298 -0.112 20 0 ABADMP CN1CCC[C@H]([N@@H+](C)CCC[NH3+])C1=O 662246302 409702721 /nfs/dbraw/zinc/70/27/21/409702721.db2.gz RCFRPRTZBXLMAH-VIFPVBQESA-N 2 1 199.298 -0.112 20 0 ABADMP CN1CCC[C@@H]([N@H+](C)CCC[NH3+])C1=O 662246301 409702850 /nfs/dbraw/zinc/70/28/50/409702850.db2.gz RCFRPRTZBXLMAH-SECBINFHSA-N 2 1 199.298 -0.112 20 0 ABADMP CN1CCC[C@@H]([N@@H+](C)CCC[NH3+])C1=O 662246301 409702854 /nfs/dbraw/zinc/70/28/54/409702854.db2.gz RCFRPRTZBXLMAH-SECBINFHSA-N 2 1 199.298 -0.112 20 0 ABADMP CCN1CC[C@@H]([N@H+](C)CCC[NH3+])C1=O 662245061 409703402 /nfs/dbraw/zinc/70/34/02/409703402.db2.gz MDIWBDNOKOJGBX-SECBINFHSA-N 2 1 199.298 -0.112 20 0 ABADMP CCN1CC[C@@H]([N@@H+](C)CCC[NH3+])C1=O 662245061 409703405 /nfs/dbraw/zinc/70/34/05/409703405.db2.gz MDIWBDNOKOJGBX-SECBINFHSA-N 2 1 199.298 -0.112 20 0 ABADMP C[C@H]([NH3+])C(=O)NCC(F)(F)C[NH3+] 308395622 409718712 /nfs/dbraw/zinc/71/87/12/409718712.db2.gz DETHMLXPEBMPLD-BYPYZUCNSA-N 2 1 181.186 -0.956 20 0 ABADMP Cc1[nH+]ccn1CCNC(=O)CC[NH3+] 308475899 409723651 /nfs/dbraw/zinc/72/36/51/409723651.db2.gz DQPSCSVRWFFXPT-UHFFFAOYSA-N 2 1 196.254 -0.343 20 0 ABADMP C[NH2+]CCC[N@H+](C)CCn1cncn1 308458526 409724387 /nfs/dbraw/zinc/72/43/87/409724387.db2.gz DXHHQFRDHQHGJZ-UHFFFAOYSA-N 2 1 197.286 -0.181 20 0 ABADMP C[NH2+]CCC[N@@H+](C)CCn1cncn1 308458526 409724394 /nfs/dbraw/zinc/72/43/94/409724394.db2.gz DXHHQFRDHQHGJZ-UHFFFAOYSA-N 2 1 197.286 -0.181 20 0 ABADMP [NH3+]CCOCC[N@H+]1CC[C@H](C[NH3+])C1 308501286 409726113 /nfs/dbraw/zinc/72/61/13/409726113.db2.gz GRTJZMXRGNFGDO-SECBINFHSA-N 3 1 187.287 -0.758 20 0 ABADMP [NH3+]CCOCC[N@H+]1CC[C@@H](C[NH3+])C1 308501287 409726565 /nfs/dbraw/zinc/72/65/65/409726565.db2.gz GRTJZMXRGNFGDO-VIFPVBQESA-N 3 1 187.287 -0.758 20 0 ABADMP [NH3+]CC(F)(F)CNC(=O)C1([NH3+])CC1 308519623 409730978 /nfs/dbraw/zinc/73/09/78/409730978.db2.gz OFYKTNHHZOOHFX-UHFFFAOYSA-N 2 1 193.197 -0.812 20 0 ABADMP [NH3+]CC(F)(F)CNC(=O)[C@H]1CC[NH2+]1 308545618 409732666 /nfs/dbraw/zinc/73/26/66/409732666.db2.gz VTIWJOTYFPUPFL-RXMQYKEDSA-N 2 1 193.197 -0.942 20 0 ABADMP C[NH2+]CC(=O)NCCn1cc[nH+]c1C 308559978 409736548 /nfs/dbraw/zinc/73/65/48/409736548.db2.gz WRODGDYSMLKSCN-UHFFFAOYSA-N 2 1 196.254 -0.473 20 0 ABADMP CC(C)([NH3+])C[N@H+](CCO)CCCO 308584705 409737657 /nfs/dbraw/zinc/73/76/57/409737657.db2.gz RGUMEENVEXEHJG-UHFFFAOYSA-N 2 1 190.287 -0.600 20 0 ABADMP CC(C)([NH3+])C[N@@H+](CCO)CCCO 308584705 409737663 /nfs/dbraw/zinc/73/76/63/409737663.db2.gz RGUMEENVEXEHJG-UHFFFAOYSA-N 2 1 190.287 -0.600 20 0 ABADMP Cc1[nH+]ccn1CCNC(=O)[C@@H](C)[NH3+] 308564439 409738053 /nfs/dbraw/zinc/73/80/53/409738053.db2.gz ZJHSNXGKXNKSLA-SSDOTTSWSA-N 2 1 196.254 -0.345 20 0 ABADMP C[C@@H]([NH3+])CC(=O)NCC(F)(F)C[NH3+] 308598989 409741153 /nfs/dbraw/zinc/74/11/53/409741153.db2.gz AGDICLYIRXEIOL-RXMQYKEDSA-N 2 1 195.213 -0.566 20 0 ABADMP C[C@H](N)C[NH2+][C@H](C(N)=O)C(C)(C)C 308642044 409742972 /nfs/dbraw/zinc/74/29/72/409742972.db2.gz FHHUVBJAUWVDJQ-NKWVEPMBSA-N 2 1 187.287 -0.177 20 0 ABADMP C[N@H+](CCn1cccn1)C[C@@H](O)C[NH3+] 308635617 409743589 /nfs/dbraw/zinc/74/35/89/409743589.db2.gz CHVYCNYNTRHHMI-VIFPVBQESA-N 2 1 198.270 -0.866 20 0 ABADMP C[N@@H+](CCn1cccn1)C[C@@H](O)C[NH3+] 308635617 409743600 /nfs/dbraw/zinc/74/36/00/409743600.db2.gz CHVYCNYNTRHHMI-VIFPVBQESA-N 2 1 198.270 -0.866 20 0 ABADMP C[N@H+](CCn1cccn1)C[C@H](O)C[NH3+] 308635616 409743625 /nfs/dbraw/zinc/74/36/25/409743625.db2.gz CHVYCNYNTRHHMI-SECBINFHSA-N 2 1 198.270 -0.866 20 0 ABADMP C[N@@H+](CCn1cccn1)C[C@H](O)C[NH3+] 308635616 409743631 /nfs/dbraw/zinc/74/36/31/409743631.db2.gz CHVYCNYNTRHHMI-SECBINFHSA-N 2 1 198.270 -0.866 20 0 ABADMP C[C@@H](N)C[NH2+][C@H](C(N)=O)C(C)(C)C 308642045 409743769 /nfs/dbraw/zinc/74/37/69/409743769.db2.gz FHHUVBJAUWVDJQ-RNFRBKRXSA-N 2 1 187.287 -0.177 20 0 ABADMP CNC(=O)CC[N@H+](C)CC(C)(C)[NH3+] 308671929 409750335 /nfs/dbraw/zinc/75/03/35/409750335.db2.gz VGNXWTBBGCIAAR-UHFFFAOYSA-N 2 1 187.287 -0.208 20 0 ABADMP CNC(=O)CC[N@@H+](C)CC(C)(C)[NH3+] 308671929 409750344 /nfs/dbraw/zinc/75/03/44/409750344.db2.gz VGNXWTBBGCIAAR-UHFFFAOYSA-N 2 1 187.287 -0.208 20 0 ABADMP C[NH+]1CCN(C(=O)[C@H]2C[C@H]([NH3+])C2)CC1 662763156 409754917 /nfs/dbraw/zinc/75/49/17/409754917.db2.gz OPCSVELQYJMFDA-KYZUINATSA-N 2 1 197.282 -0.502 20 0 ABADMP C[NH2+]CCNC(=O)C[N@@H+](C)C(C)C 308856344 409756073 /nfs/dbraw/zinc/75/60/73/409756073.db2.gz PXPFVMNBJZFMNY-UHFFFAOYSA-N 2 1 187.287 -0.338 20 0 ABADMP CCC[N@@H+](C)CC(=O)NCC[NH2+]C 308866670 409756491 /nfs/dbraw/zinc/75/64/91/409756491.db2.gz FXXAVBWABDJYEH-UHFFFAOYSA-N 2 1 187.287 -0.336 20 0 ABADMP C[C@H]([NH3+])C[N@@H+]1CCC[C@H](CC(N)=O)C1 308919386 409758656 /nfs/dbraw/zinc/75/86/56/409758656.db2.gz BUZLCPJCDKAYTB-DTWKUNHWSA-N 2 1 199.298 -0.079 20 0 ABADMP C[C@H]([NH3+])C[N@H+]1CCC[C@H](CC(N)=O)C1 308919386 409758663 /nfs/dbraw/zinc/75/86/63/409758663.db2.gz BUZLCPJCDKAYTB-DTWKUNHWSA-N 2 1 199.298 -0.079 20 0 ABADMP CCC[N@@H+](C)CC(=O)NC[C@H](C)[NH3+] 308920435 409758779 /nfs/dbraw/zinc/75/87/79/409758779.db2.gz CAZKQZJFIWMRJT-QMMMGPOBSA-N 2 1 187.287 -0.208 20 0 ABADMP C[C@H]([NH3+])C[N@@H+]1CCC[C@@H](CC(N)=O)C1 308919389 409758850 /nfs/dbraw/zinc/75/88/50/409758850.db2.gz BUZLCPJCDKAYTB-IUCAKERBSA-N 2 1 199.298 -0.079 20 0 ABADMP C[C@H]([NH3+])C[N@H+]1CCC[C@@H](CC(N)=O)C1 308919389 409758859 /nfs/dbraw/zinc/75/88/59/409758859.db2.gz BUZLCPJCDKAYTB-IUCAKERBSA-N 2 1 199.298 -0.079 20 0 ABADMP C[C@@H]([NH3+])C[N@@H+]1CCC[C@@H](CC(N)=O)C1 308919383 409758910 /nfs/dbraw/zinc/75/89/10/409758910.db2.gz BUZLCPJCDKAYTB-BDAKNGLRSA-N 2 1 199.298 -0.079 20 0 ABADMP C[C@@H]([NH3+])C[N@H+]1CCC[C@@H](CC(N)=O)C1 308919383 409758915 /nfs/dbraw/zinc/75/89/15/409758915.db2.gz BUZLCPJCDKAYTB-BDAKNGLRSA-N 2 1 199.298 -0.079 20 0 ABADMP CCC[N@@H+](C)CC(=O)NC[C@@H](C)[NH3+] 308920434 409760076 /nfs/dbraw/zinc/76/00/76/409760076.db2.gz CAZKQZJFIWMRJT-MRVPVSSYSA-N 2 1 187.287 -0.208 20 0 ABADMP C[C@@H]([NH3+])C[N@@H+]1CCC[C@H](CC(N)=O)C1 308919391 409760884 /nfs/dbraw/zinc/76/08/84/409760884.db2.gz BUZLCPJCDKAYTB-RKDXNWHRSA-N 2 1 199.298 -0.079 20 0 ABADMP C[C@@H]([NH3+])C[N@H+]1CCC[C@H](CC(N)=O)C1 308919391 409760890 /nfs/dbraw/zinc/76/08/90/409760890.db2.gz BUZLCPJCDKAYTB-RKDXNWHRSA-N 2 1 199.298 -0.079 20 0 ABADMP [NH3+]CCOCC[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 309014389 409764698 /nfs/dbraw/zinc/76/46/98/409764698.db2.gz TUJJUADHGGKXFW-AOOOYVTPSA-N 3 1 199.298 -0.887 20 0 ABADMP [NH3+]CCOCCN1C[C@@H]2C[NH2+]C[C@@H]2C1 309014389 409764707 /nfs/dbraw/zinc/76/47/07/409764707.db2.gz TUJJUADHGGKXFW-AOOOYVTPSA-N 2 1 199.298 -0.887 20 0 ABADMP CCCC[N@@H+](C)CCNC(=O)C[NH3+] 308973261 409764738 /nfs/dbraw/zinc/76/47/38/409764738.db2.gz FVVSLFHVMSXOJP-UHFFFAOYSA-N 2 1 187.287 -0.207 20 0 ABADMP CC(C)[N@@H+](C)CC(=O)N[C@H](C)C[NH3+] 309083901 409766304 /nfs/dbraw/zinc/76/63/04/409766304.db2.gz UQAMJJKYNBJWFP-MRVPVSSYSA-N 2 1 187.287 -0.210 20 0 ABADMP CCC[N@@H+](C)CC(=O)N[C@H](C)C[NH3+] 309080418 409768485 /nfs/dbraw/zinc/76/84/85/409768485.db2.gz OUJWOZRIDHNEJQ-MRVPVSSYSA-N 2 1 187.287 -0.208 20 0 ABADMP C[NH2+]CC(=O)NCC[N@H+]1CC[C@H](C)C1 309617742 409773287 /nfs/dbraw/zinc/77/32/87/409773287.db2.gz FVVFUXVTKJLASF-VIFPVBQESA-N 2 1 199.298 -0.336 20 0 ABADMP CC[N@H+]1CCCC[C@H]1CNC(=O)C[NH3+] 309524542 409773797 /nfs/dbraw/zinc/77/37/97/409773797.db2.gz BNRAOYYYMZKYKO-VIFPVBQESA-N 2 1 199.298 -0.064 20 0 ABADMP COc1c(NC[C@H](C)[NH3+])nc[nH+]c1N 663239211 409774104 /nfs/dbraw/zinc/77/41/04/409774104.db2.gz MFZTZOOWXFBDEO-YFKPBYRVSA-N 2 1 197.242 -0.174 20 0 ABADMP CC[N@H+]1CCCC[C@@H]1CNC(=O)C[NH3+] 309524534 409774492 /nfs/dbraw/zinc/77/44/92/409774492.db2.gz BNRAOYYYMZKYKO-SECBINFHSA-N 2 1 199.298 -0.064 20 0 ABADMP C[NH2+]CC(=O)NCC[N@H+]1CC[C@@H](C)C1 309617741 409774615 /nfs/dbraw/zinc/77/46/15/409774615.db2.gz FVVFUXVTKJLASF-SECBINFHSA-N 2 1 199.298 -0.336 20 0 ABADMP C[N@@H+](CCOCC[NH3+])Cc1cn[nH]c1 309628008 409774948 /nfs/dbraw/zinc/77/49/48/409774948.db2.gz QPERTZDKCPTAIT-UHFFFAOYSA-N 2 1 198.270 -0.183 20 0 ABADMP COc1c(NC[C@@H](C)[NH3+])nc[nH+]c1N 663239209 409775339 /nfs/dbraw/zinc/77/53/39/409775339.db2.gz MFZTZOOWXFBDEO-RXMQYKEDSA-N 2 1 197.242 -0.174 20 0 ABADMP C[C@H]1CCC[N@@H+](CCNC(=O)C[NH3+])C1 309601671 409775559 /nfs/dbraw/zinc/77/55/59/409775559.db2.gz KGDZMSOAVBLGAS-VIFPVBQESA-N 2 1 199.298 -0.207 20 0 ABADMP CCC[N@@H+](C)CC(=O)N1CC[C@@H]([NH3+])C1 309645770 409775654 /nfs/dbraw/zinc/77/56/54/409775654.db2.gz VZHOECJDWXVBCP-SECBINFHSA-N 2 1 199.298 -0.112 20 0 ABADMP C[C@@H]1CCC[N@@H+](CCNC(=O)C[NH3+])C1 309601670 409775817 /nfs/dbraw/zinc/77/58/17/409775817.db2.gz KGDZMSOAVBLGAS-SECBINFHSA-N 2 1 199.298 -0.207 20 0 ABADMP C[NH2+]CCC[NH2+]C[C@@]12C[NH2+]C[C@@H]1C2 663494514 409783091 /nfs/dbraw/zinc/78/30/91/409783091.db2.gz OZFFEFUFVICZBS-UWVGGRQHSA-N 3 1 183.299 -0.205 20 0 ABADMP C[NH2+]CCC[NH2+]C[C@]12C[NH2+]C[C@H]1C2 663494512 409783138 /nfs/dbraw/zinc/78/31/38/409783138.db2.gz OZFFEFUFVICZBS-NXEZZACHSA-N 3 1 183.299 -0.205 20 0 ABADMP C[C@H](CC[NH3+])[NH2+]C[C@]12C[NH2+]C[C@H]1C2 663498468 409784884 /nfs/dbraw/zinc/78/48/84/409784884.db2.gz SYNMFLFVYZSOAC-BBBLOLIVSA-N 3 1 183.299 -0.077 20 0 ABADMP C[C@H](C[NH3+])C[NH2+]C[C@@]12C[NH2+]C[C@@H]1C2 663497480 409785161 /nfs/dbraw/zinc/78/51/61/409785161.db2.gz OUPQSLVRZWYBBN-UTLUCORTSA-N 3 1 183.299 -0.220 20 0 ABADMP C[C@H](C[NH3+])C[NH2+]C[C@]12C[NH2+]C[C@H]1C2 663497478 409786115 /nfs/dbraw/zinc/78/61/15/409786115.db2.gz OUPQSLVRZWYBBN-OPRDCNLKSA-N 3 1 183.299 -0.220 20 0 ABADMP C[C@H](CC[NH3+])[NH2+]C[C@@]12C[NH2+]C[C@@H]1C2 663498469 409786900 /nfs/dbraw/zinc/78/69/00/409786900.db2.gz SYNMFLFVYZSOAC-KXUCPTDWSA-N 3 1 183.299 -0.077 20 0 ABADMP [NH3+]CCC(=O)NCC(F)(F)C[NH3+] 379366706 409835075 /nfs/dbraw/zinc/83/50/75/409835075.db2.gz SIOGKQUOAPTEBW-UHFFFAOYSA-N 2 1 181.186 -0.955 20 0 ABADMP C[NH2+]CCC[N@@H+]1CC[C@H](C[NH3+])C1 379377661 409836656 /nfs/dbraw/zinc/83/66/56/409836656.db2.gz YKBRIEYKWNNZBE-SECBINFHSA-N 3 1 171.288 -0.124 20 0 ABADMP C[NH2+]CCC[N@H+]1CC[C@H](C[NH3+])C1 379377661 409836661 /nfs/dbraw/zinc/83/66/61/409836661.db2.gz YKBRIEYKWNNZBE-SECBINFHSA-N 3 1 171.288 -0.124 20 0 ABADMP C[NH2+]CCC[N@@H+]1CC[C@@H](C[NH3+])C1 379377662 409837465 /nfs/dbraw/zinc/83/74/65/409837465.db2.gz YKBRIEYKWNNZBE-VIFPVBQESA-N 3 1 171.288 -0.124 20 0 ABADMP C[NH2+]CCC[N@H+]1CC[C@@H](C[NH3+])C1 379377662 409837471 /nfs/dbraw/zinc/83/74/71/409837471.db2.gz YKBRIEYKWNNZBE-VIFPVBQESA-N 3 1 171.288 -0.124 20 0 ABADMP NCC[NH2+]C1(C(N)=O)CCCCC1 379571025 409852678 /nfs/dbraw/zinc/85/26/78/409852678.db2.gz HEXNHIMWVNRJAQ-UHFFFAOYSA-N 2 1 185.271 -0.277 20 0 ABADMP [NH3+]CCOCCNCC1([NH3+])CCC1 379575318 409853688 /nfs/dbraw/zinc/85/36/88/409853688.db2.gz LVULPGFTKSUAOM-UHFFFAOYSA-N 2 1 187.287 -0.567 20 0 ABADMP NC1(C[NH2+]CCOCC[NH3+])CCC1 379575318 409853697 /nfs/dbraw/zinc/85/36/97/409853697.db2.gz LVULPGFTKSUAOM-UHFFFAOYSA-N 2 1 187.287 -0.567 20 0 ABADMP C[NH2+]CCC(=O)NCC(F)(F)C[NH3+] 379636550 409860005 /nfs/dbraw/zinc/86/00/05/409860005.db2.gz RGOBUHZCBUSPFQ-UHFFFAOYSA-N 2 1 195.213 -0.694 20 0 ABADMP [NH3+]CCOCC[N@@H+](CCO)C1CC1 379630246 409860236 /nfs/dbraw/zinc/86/02/36/409860236.db2.gz MQXXYTWNOSKBBL-UHFFFAOYSA-N 2 1 188.271 -0.582 20 0 ABADMP CC[C@@H]([NH3+])C(=O)NCC(F)(F)C[NH3+] 379648654 409863319 /nfs/dbraw/zinc/86/33/19/409863319.db2.gz BVWNXLQEFKGYFS-RXMQYKEDSA-N 2 1 195.213 -0.566 20 0 ABADMP [NH3+]CC(=O)N[C@@H]1CC[N@@H+](CC2CC2)C1 381258179 409877433 /nfs/dbraw/zinc/87/74/33/409877433.db2.gz RHSZCFXFYGBIHA-SECBINFHSA-N 2 1 197.282 -0.454 20 0 ABADMP CCC[N@@H+](C)CC(=O)N1CC[C@H]([NH3+])C1 381179879 409877476 /nfs/dbraw/zinc/87/74/76/409877476.db2.gz VZHOECJDWXVBCP-VIFPVBQESA-N 2 1 199.298 -0.112 20 0 ABADMP CC[N@@H+](C)C[C@@H]1CCN(C(=O)C[NH3+])C1 381111963 409877875 /nfs/dbraw/zinc/87/78/75/409877875.db2.gz GCYNVIDXVYESPL-VIFPVBQESA-N 2 1 199.298 -0.255 20 0 ABADMP CC[N@@H+](C)C[C@H]1CCN(C(=O)C[NH3+])C1 381111959 409878908 /nfs/dbraw/zinc/87/89/08/409878908.db2.gz GCYNVIDXVYESPL-SECBINFHSA-N 2 1 199.298 -0.255 20 0 ABADMP [NH3+]CC(=O)N[C@H]1CC[N@@H+](CC2CC2)C1 381258180 409879720 /nfs/dbraw/zinc/87/97/20/409879720.db2.gz RHSZCFXFYGBIHA-VIFPVBQESA-N 2 1 197.282 -0.454 20 0 ABADMP C[C@H]1CC[C@@H](C)[N@H+]1CC(=O)NCC[NH3+] 381453770 409880797 /nfs/dbraw/zinc/88/07/97/409880797.db2.gz HPXDTYCHTMQQCS-DTORHVGOSA-N 2 1 199.298 -0.066 20 0 ABADMP CC(C)[N@@H+](C)CC(=O)N[C@@H]1CC[NH2+]C1 381506240 409880876 /nfs/dbraw/zinc/88/08/76/409880876.db2.gz SIONYHNOXSBFFK-SECBINFHSA-N 2 1 199.298 -0.195 20 0 ABADMP C[C@H]1CC[N@H+](CCNC(=O)[C@@H](C)[NH3+])C1 381436077 409881148 /nfs/dbraw/zinc/88/11/48/409881148.db2.gz XWDISJQJBXYIRJ-DTWKUNHWSA-N 2 1 199.298 -0.208 20 0 ABADMP CCC[N@@H+](C)CC(=O)NCC1C[NH2+]C1 381494965 409881201 /nfs/dbraw/zinc/88/12/01/409881201.db2.gz LYLCROJRGFTLBT-UHFFFAOYSA-N 2 1 199.298 -0.336 20 0 ABADMP C[C@@H]1CC[N@H+](CCNC(=O)[C@@H](C)[NH3+])C1 381436085 409881674 /nfs/dbraw/zinc/88/16/74/409881674.db2.gz XWDISJQJBXYIRJ-RKDXNWHRSA-N 2 1 199.298 -0.208 20 0 ABADMP CC(C)[N@@H+](C)CC(=O)N[C@H]1CC[NH2+]C1 381506241 409882629 /nfs/dbraw/zinc/88/26/29/409882629.db2.gz SIONYHNOXSBFFK-VIFPVBQESA-N 2 1 199.298 -0.195 20 0 ABADMP C[N@@H+](CCn1cncn1)C1CC([NH3+])C1 384731031 409913762 /nfs/dbraw/zinc/91/37/62/409913762.db2.gz BDZZIWRBSJEDCH-UHFFFAOYSA-N 2 1 195.270 -0.300 20 0 ABADMP CC(C)[N@@H+](C)CCNC(=O)[C@H]1CC[NH2+]1 384785813 409912547 /nfs/dbraw/zinc/91/25/47/409912547.db2.gz NGZAVUVEWHIANI-SECBINFHSA-N 2 1 199.298 -0.195 20 0 ABADMP C[N@H+](CCn1cncn1)C1CC([NH3+])C1 384731031 409913758 /nfs/dbraw/zinc/91/37/58/409913758.db2.gz BDZZIWRBSJEDCH-UHFFFAOYSA-N 2 1 195.270 -0.300 20 0 ABADMP C[C@@H]([NH3+])C(=O)NCC(F)(F)C[NH3+] 388205669 409948636 /nfs/dbraw/zinc/94/86/36/409948636.db2.gz DETHMLXPEBMPLD-SCSAIBSYSA-N 2 1 181.186 -0.956 20 0 ABADMP C[C@H](Cn1cccn1)[NH2+]CC[NH3+] 388524721 409958661 /nfs/dbraw/zinc/95/86/61/409958661.db2.gz YXMAOJILECDWGO-MRVPVSSYSA-N 2 1 168.244 -0.180 20 0 ABADMP C[C@@H](Cn1cccn1)[NH2+]CC[NH3+] 388524722 409958707 /nfs/dbraw/zinc/95/87/07/409958707.db2.gz YXMAOJILECDWGO-QMMMGPOBSA-N 2 1 168.244 -0.180 20 0 ABADMP CC[C@H]([NH3+])C(=O)NCC(F)(F)C[NH3+] 389198300 409965494 /nfs/dbraw/zinc/96/54/94/409965494.db2.gz BVWNXLQEFKGYFS-YFKPBYRVSA-N 2 1 195.213 -0.566 20 0 ABADMP Cc1[nH+]ccn1CCNC(=O)[C@H](C)[NH3+] 389243257 409968462 /nfs/dbraw/zinc/96/84/62/409968462.db2.gz ZJHSNXGKXNKSLA-ZETCQYMHSA-N 2 1 196.254 -0.345 20 0 ABADMP C[NH2+]CCNC(=O)[C@H]1CCCC[N@H+]1C 390753052 409975881 /nfs/dbraw/zinc/97/58/81/409975881.db2.gz FBJLEZZJELIOBV-SECBINFHSA-N 2 1 199.298 -0.194 20 0 ABADMP C[NH2+]CCNC(=O)[C@@H]1CCCC[N@H+]1C 390753053 409977639 /nfs/dbraw/zinc/97/76/39/409977639.db2.gz FBJLEZZJELIOBV-VIFPVBQESA-N 2 1 199.298 -0.194 20 0 ABADMP [NH3+]CCCC(=O)NCC(F)(F)C[NH3+] 393683016 409990118 /nfs/dbraw/zinc/99/01/18/409990118.db2.gz JOFQZOHBUOXEHC-UHFFFAOYSA-N 2 1 195.213 -0.565 20 0 ABADMP C[C@H](C[NH3+])C(=O)NCC(F)(F)C[NH3+] 393676505 409990164 /nfs/dbraw/zinc/99/01/64/409990164.db2.gz YQEWHXZDOVDLSW-RXMQYKEDSA-N 2 1 195.213 -0.709 20 0 ABADMP C[C@@H](C[NH3+])C(=O)NCC(F)(F)C[NH3+] 393676506 409990286 /nfs/dbraw/zinc/99/02/86/409990286.db2.gz YQEWHXZDOVDLSW-YFKPBYRVSA-N 2 1 195.213 -0.709 20 0 ABADMP C[C@H]1CC[N@H+](CCNC(=O)[C@H](C)[NH3+])C1 393776087 409992871 /nfs/dbraw/zinc/99/28/71/409992871.db2.gz XWDISJQJBXYIRJ-IUCAKERBSA-N 2 1 199.298 -0.208 20 0 ABADMP CCC[N@@H+](C)CC(=O)N[C@H]1CC[NH2+]C1 393798295 409993175 /nfs/dbraw/zinc/99/31/75/409993175.db2.gz KEQXUZBCJIEPFW-VIFPVBQESA-N 2 1 199.298 -0.194 20 0 ABADMP C[C@H]([NH3+])C(=O)NCC[N@H+]1CC[C@@H](C)C1 393776086 409993748 /nfs/dbraw/zinc/99/37/48/409993748.db2.gz XWDISJQJBXYIRJ-BDAKNGLRSA-N 2 1 199.298 -0.208 20 0 ABADMP C[C@@H]1CC[N@@H+](CCNC(=O)CC[NH3+])C1 393815118 409994583 /nfs/dbraw/zinc/99/45/83/409994583.db2.gz VZTUSOBJRJBZBZ-SECBINFHSA-N 2 1 199.298 -0.207 20 0 ABADMP C[C@H]1CC[N@@H+](CCNC(=O)CC[NH3+])C1 393815119 409994620 /nfs/dbraw/zinc/99/46/20/409994620.db2.gz VZTUSOBJRJBZBZ-VIFPVBQESA-N 2 1 199.298 -0.207 20 0 ABADMP CN(C)C(=O)CC[N@@H+](C)C1CC([NH3+])C1 394997880 410001364 /nfs/dbraw/zinc/00/13/64/410001364.db2.gz FSRJJHMXUONDAQ-UHFFFAOYSA-N 2 1 199.298 -0.114 20 0 ABADMP C[C@@H]1CCC[N@H+](CC(N)=O)[C@H]1CC[NH3+] 404308974 410041917 /nfs/dbraw/zinc/04/19/17/410041917.db2.gz URUNSMARAJTFMH-BDAKNGLRSA-N 2 1 199.298 -0.079 20 0 ABADMP C[C@@H]1CCC[N@@H+](CC(N)=O)[C@H]1CC[NH3+] 404308974 410041922 /nfs/dbraw/zinc/04/19/22/410041922.db2.gz URUNSMARAJTFMH-BDAKNGLRSA-N 2 1 199.298 -0.079 20 0 ABADMP C[C@H]1CCC[N@H+](CC(N)=O)[C@@H]1CC[NH3+] 404308975 410042224 /nfs/dbraw/zinc/04/22/24/410042224.db2.gz URUNSMARAJTFMH-DTWKUNHWSA-N 2 1 199.298 -0.079 20 0 ABADMP C[C@H]1CCC[N@@H+](CC(N)=O)[C@@H]1CC[NH3+] 404308975 410042229 /nfs/dbraw/zinc/04/22/29/410042229.db2.gz URUNSMARAJTFMH-DTWKUNHWSA-N 2 1 199.298 -0.079 20 0 ABADMP C[C@H]1CCC[N@H+](CC(N)=O)[C@H]1CC[NH3+] 404308976 410042253 /nfs/dbraw/zinc/04/22/53/410042253.db2.gz URUNSMARAJTFMH-IUCAKERBSA-N 2 1 199.298 -0.079 20 0 ABADMP C[C@H]1CCC[N@@H+](CC(N)=O)[C@H]1CC[NH3+] 404308976 410042257 /nfs/dbraw/zinc/04/22/57/410042257.db2.gz URUNSMARAJTFMH-IUCAKERBSA-N 2 1 199.298 -0.079 20 0 ABADMP C[C@@H]1CCC[N@H+](CC(N)=O)[C@@H]1CC[NH3+] 404308978 410042744 /nfs/dbraw/zinc/04/27/44/410042744.db2.gz URUNSMARAJTFMH-RKDXNWHRSA-N 2 1 199.298 -0.079 20 0 ABADMP C[C@@H]1CCC[N@@H+](CC(N)=O)[C@@H]1CC[NH3+] 404308978 410042752 /nfs/dbraw/zinc/04/27/52/410042752.db2.gz URUNSMARAJTFMH-RKDXNWHRSA-N 2 1 199.298 -0.079 20 0 ABADMP Nc1cc(NCC[NH3+])nc[nH+]1 536955741 410050749 /nfs/dbraw/zinc/05/07/49/410050749.db2.gz QLFWXQVYFAGKCX-UHFFFAOYSA-N 2 1 153.189 -0.571 20 0 ABADMP COC[C@](C)(O)C[NH2+]Cc1c[nH]cn1 308625124 573569896 /nfs/dbraw/zinc/56/98/96/573569896.db2.gz VPBXBQKHYOXJIE-SECBINFHSA-N 2 1 199.254 -0.103 20 0 ABADMP C[C@@H](O)C[N@@H+]1CCC[C@@H]1C[NH3+] 83677602 573590473 /nfs/dbraw/zinc/59/04/73/573590473.db2.gz KTEKCLFSOWUYFY-HTQZYQBOSA-N 2 1 158.245 -0.210 20 0 ABADMP C[C@@H](O)C[N@H+]1CCC[C@@H]1C[NH3+] 83677602 573590479 /nfs/dbraw/zinc/59/04/79/573590479.db2.gz KTEKCLFSOWUYFY-HTQZYQBOSA-N 2 1 158.245 -0.210 20 0 ABADMP C[C@H](O)C[N@@H+]1CCC[C@@H]1C[NH3+] 83677601 573592369 /nfs/dbraw/zinc/59/23/69/573592369.db2.gz KTEKCLFSOWUYFY-JGVFFNPUSA-N 2 1 158.245 -0.210 20 0 ABADMP C[C@H](O)C[N@H+]1CCC[C@@H]1C[NH3+] 83677601 573592373 /nfs/dbraw/zinc/59/23/73/573592373.db2.gz KTEKCLFSOWUYFY-JGVFFNPUSA-N 2 1 158.245 -0.210 20 0 ABADMP C[NH2+]CC(=O)NC[C@@H]1CCCC[N@H+]1C 44564554 573915090 /nfs/dbraw/zinc/91/50/90/573915090.db2.gz IHVPVUIYYARODE-VIFPVBQESA-N 2 1 199.298 -0.194 20 0 ABADMP C[C@H](C[NH3+])C(=O)NC[C@H]1CC[N@@H+](C)C1 44802740 573927045 /nfs/dbraw/zinc/92/70/45/573927045.db2.gz UPWLFXKXHDPPIP-RKDXNWHRSA-N 2 1 199.298 -0.351 20 0 ABADMP C[C@@H](C[NH3+])NC(=O)[C@@H]1CSC[NH2+]1 306723368 629675871 /nfs/dbraw/zinc/67/58/71/629675871.db2.gz GXCLGYGCUMFTQY-WDSKDSINSA-N 2 1 189.284 -0.888 20 0 ABADMP COC[C@@H](O)C[N@@H+]1CCC[C@@H]1C[NH3+] 168925149 629899238 /nfs/dbraw/zinc/89/92/38/629899238.db2.gz ZCXTYXPFZAIFNS-BDAKNGLRSA-N 2 1 188.271 -0.583 20 0 ABADMP COC[C@@H](O)C[N@H+]1CCC[C@@H]1C[NH3+] 168925149 629899241 /nfs/dbraw/zinc/89/92/41/629899241.db2.gz ZCXTYXPFZAIFNS-BDAKNGLRSA-N 2 1 188.271 -0.583 20 0 ABADMP C[N@@H+](CCO)CC(C)(C)C[NH3+] 17666121 630029257 /nfs/dbraw/zinc/02/92/57/630029257.db2.gz VHNBIGWHDHVBDQ-UHFFFAOYSA-N 2 1 160.261 -0.105 20 0 ABADMP C[NH+]1CC[C@@H]2C[N@@H+](CC(N)=O)C[C@@H]2C1 306157030 630082012 /nfs/dbraw/zinc/08/20/12/630082012.db2.gz NHCBORFQXPZSLZ-BDAKNGLRSA-N 2 1 197.282 -0.645 20 0 ABADMP NC(=O)C[N@H+]1CCC2(CC[NH2+]CC2)C1 306186867 630081579 /nfs/dbraw/zinc/08/15/79/630081579.db2.gz CGZKYVPFSBBWTA-UHFFFAOYSA-N 2 1 197.282 -0.453 20 0 ABADMP C[N@H+]1CC[C@@H]2CN(CC(N)=O)C[C@@H]2C1 306157030 630081994 /nfs/dbraw/zinc/08/19/94/630081994.db2.gz NHCBORFQXPZSLZ-BDAKNGLRSA-N 2 1 197.282 -0.645 20 0 ABADMP C[N@@H+]1CC[C@@H]2C[NH+](CC(N)=O)C[C@@H]2C1 306157030 630081998 /nfs/dbraw/zinc/08/19/98/630081998.db2.gz NHCBORFQXPZSLZ-BDAKNGLRSA-N 2 1 197.282 -0.645 20 0 ABADMP C[N@H+]1CC[C@@H]2C[NH+](CC(N)=O)C[C@@H]2C1 306157030 630082005 /nfs/dbraw/zinc/08/20/05/630082005.db2.gz NHCBORFQXPZSLZ-BDAKNGLRSA-N 2 1 197.282 -0.645 20 0 ABADMP C[NH+]1CC[C@@H]2C[N@H+](CC(N)=O)C[C@@H]2C1 306157030 630082008 /nfs/dbraw/zinc/08/20/08/630082008.db2.gz NHCBORFQXPZSLZ-BDAKNGLRSA-N 2 1 197.282 -0.645 20 0 ABADMP OCC[NH2+][C@@H]1[C@@H]2C[C@@H]3[C@@H]1[NH2+]C[C@@H]3C2 306210778 630086058 /nfs/dbraw/zinc/08/60/58/630086058.db2.gz PBPLFYAWUXPNML-WLRJLXCNSA-N 2 1 182.267 -0.435 20 0 ABADMP OCC[NH2+][C@@H]1[C@H]2C[C@@H]3C[NH2+][C@@H]1[C@H]3C2 306210777 630086856 /nfs/dbraw/zinc/08/68/56/630086856.db2.gz PBPLFYAWUXPNML-SQXHDICFSA-N 2 1 182.267 -0.435 20 0 ABADMP OCC[NH2+][C@@H]1[C@@H]2C[C@H]3[C@H](C[NH2+][C@H]31)C2 306210774 630087516 /nfs/dbraw/zinc/08/75/16/630087516.db2.gz PBPLFYAWUXPNML-RXKWGBCNSA-N 2 1 182.267 -0.435 20 0 ABADMP C[C@@H](O)C[NH2+][C@@H]1[C@@H]2C[C@H]3[C@H](C[NH2+][C@H]31)C2 306236595 630088150 /nfs/dbraw/zinc/08/81/50/630088150.db2.gz OHROKLVTVZIMRJ-BAMVVWIKSA-N 2 1 196.294 -0.047 20 0 ABADMP C[C@@H](O)C[NH2+][C@@H]1[C@@H]2C[C@@H]3[C@@H]1[NH2+]C[C@@H]3C2 306236605 630088178 /nfs/dbraw/zinc/08/81/78/630088178.db2.gz OHROKLVTVZIMRJ-HKOMDBLPSA-N 2 1 196.294 -0.047 20 0 ABADMP C[C@@H](O)C[NH2+][C@@H]1[C@H]2C[C@@H]3C[NH2+][C@@H]1[C@H]3C2 306236618 630088663 /nfs/dbraw/zinc/08/86/63/630088663.db2.gz OHROKLVTVZIMRJ-UATFONFRSA-N 2 1 196.294 -0.047 20 0 ABADMP CN1CC[NH+]=C1NC[C@H]1CC[N@@H+](C)C1 306304145 630094909 /nfs/dbraw/zinc/09/49/09/630094909.db2.gz IARNMLBFXZQLNG-SECBINFHSA-N 2 1 196.298 -0.171 20 0 ABADMP CN1CC[NH+]=C1NC[C@@H]1CC[N@@H+](C)C1 306304147 630096786 /nfs/dbraw/zinc/09/67/86/630096786.db2.gz IARNMLBFXZQLNG-VIFPVBQESA-N 2 1 196.298 -0.171 20 0 ABADMP C[C@H](CO)[NH2+][C@@H]1[C@@H]2C[C@@H]3[C@@H]1[NH2+]C[C@@H]3C2 306340258 630100089 /nfs/dbraw/zinc/10/00/89/630100089.db2.gz LDZGMSHKDCUOKI-HKOMDBLPSA-N 2 1 196.294 -0.047 20 0 ABADMP C[C@H](CO)[NH2+][C@@H]1[C@@H]2C[C@H]3[C@H](C[NH2+][C@H]31)C2 306340256 630100760 /nfs/dbraw/zinc/10/07/60/630100760.db2.gz LDZGMSHKDCUOKI-BAMVVWIKSA-N 2 1 196.294 -0.047 20 0 ABADMP C[C@H](C(N)=O)[N@@H+]1C[C@@H]2CC[NH2+]C[C@@H]2C1 306505573 630119073 /nfs/dbraw/zinc/11/90/73/630119073.db2.gz FMVIWEJDJRIFEH-HRDYMLBCSA-N 2 1 197.282 -0.599 20 0 ABADMP C[C@H](C(N)=O)[N@H+]1C[C@@H]2CC[NH2+]C[C@@H]2C1 306505573 630119079 /nfs/dbraw/zinc/11/90/79/630119079.db2.gz FMVIWEJDJRIFEH-HRDYMLBCSA-N 2 1 197.282 -0.599 20 0 ABADMP C[C@@H](C[NH3+])NC(=O)[C@H]1CSC[NH2+]1 306723367 630132499 /nfs/dbraw/zinc/13/24/99/630132499.db2.gz GXCLGYGCUMFTQY-NTSWFWBYSA-N 2 1 189.284 -0.888 20 0 ABADMP Cn1nncc1C[NH2+]C1CC([NH3+])C1 307072312 630146417 /nfs/dbraw/zinc/14/64/17/630146417.db2.gz HZYJRRUEWCYETM-UHFFFAOYSA-N 2 1 181.243 -0.606 20 0 ABADMP CNC(=[NH2+])NCC1([NH+](C)C)CC1 307176913 630147879 /nfs/dbraw/zinc/14/78/79/630147879.db2.gz HHRWVFWZCZWSHQ-UHFFFAOYSA-N 2 1 170.260 -0.176 20 0 ABADMP C[C@@H]1C[NH+]=C(NC[C@@H]2CC[N@@H+](C)C2)N1 307721265 630186789 /nfs/dbraw/zinc/18/67/89/630186789.db2.gz QFLSFJYTTSBNKB-BDAKNGLRSA-N 2 1 196.298 -0.125 20 0 ABADMP CNC(=O)C[N@@H+]1CCC[C@@H]([C@@H](C)[NH3+])C1 82645571 524072502 /nfs/dbraw/zinc/07/25/02/524072502.db2.gz UJYZCXDHFUZIRP-RKDXNWHRSA-N 2 1 199.298 -0.208 20 0 ABADMP CNC(=O)C[N@H+]1CCC[C@@H]([C@@H](C)[NH3+])C1 82645571 524072503 /nfs/dbraw/zinc/07/25/03/524072503.db2.gz UJYZCXDHFUZIRP-RKDXNWHRSA-N 2 1 199.298 -0.208 20 0 ABADMP C[C@@H]1CCC[N@H+]1CCNC(N)=[NH2+] 238400596 630397646 /nfs/dbraw/zinc/39/76/46/630397646.db2.gz RQLMQTQCIOLEQG-SSDOTTSWSA-N 2 1 170.260 -0.046 20 0 ABADMP Cn1cc(C[NH2+][C@H]2C[C@H]([NH3+])C2)cn1 906507655 630753195 /nfs/dbraw/zinc/75/31/95/630753195.db2.gz BNOXQQJLMYKTGY-KYZUINATSA-N 2 1 180.255 -0.001 20 0 ABADMP Cn1nncc1C[NH2+][C@H]1C[C@H]([NH3+])C1 906508029 630752224 /nfs/dbraw/zinc/75/22/24/630752224.db2.gz HZYJRRUEWCYETM-LJGSYFOKSA-N 2 1 181.243 -0.606 20 0 ABADMP Cn1nccc1C[NH2+][C@H]1C[C@H]([NH3+])C1 906507816 630752997 /nfs/dbraw/zinc/75/29/97/630752997.db2.gz DHVAMEMRHZXRPE-ZKCHVHJHSA-N 2 1 180.255 -0.001 20 0 ABADMP CC(C)[N@H+]1CCC[C@H]1C(=O)NCC[NH3+] 911630160 630806586 /nfs/dbraw/zinc/80/65/86/630806586.db2.gz PJZRGIPUTRWZAF-VIFPVBQESA-N 2 1 199.298 -0.066 20 0 ABADMP CC(C)[N@H+]1CCC[C@@H]1C(=O)NCC[NH3+] 911630147 630807554 /nfs/dbraw/zinc/80/75/54/630807554.db2.gz PJZRGIPUTRWZAF-SECBINFHSA-N 2 1 199.298 -0.066 20 0 ABADMP C1CC(CNC2C[NH2+]C2)CC[NH2+]1 912506968 630822133 /nfs/dbraw/zinc/82/21/33/630822133.db2.gz REUGXDTYXYYXHP-UHFFFAOYSA-N 2 1 169.272 -0.453 20 0 ABADMP C[C@@H](C[NH3+])NC(=O)[C@@H]1CCCC[N@H+]1C 82241610 630839310 /nfs/dbraw/zinc/83/93/10/630839310.db2.gz XIMYUVODCGZYFP-IUCAKERBSA-N 2 1 199.298 -0.066 20 0 ABADMP C[C@@H](C[NH3+])NC(=O)[C@H]1CCCC[N@H+]1C 82241612 630840165 /nfs/dbraw/zinc/84/01/65/630840165.db2.gz XIMYUVODCGZYFP-DTWKUNHWSA-N 2 1 199.298 -0.066 20 0 ABADMP CCOC[C@H](O)C[N@@H+](C)CCC[NH3+] 227747808 630859424 /nfs/dbraw/zinc/85/94/24/630859424.db2.gz KLPPMTNTDISVEX-SECBINFHSA-N 2 1 190.287 -0.336 20 0 ABADMP CNC(=[NH2+])NCC[N@H+](C)C1CC1 60394448 630861978 /nfs/dbraw/zinc/86/19/78/630861978.db2.gz AVQJRHIQQUOBAV-UHFFFAOYSA-N 2 1 170.260 -0.176 20 0 ABADMP CNC(=[NH2+])NCC[N@@H+](C)C1CC1 60394448 630861981 /nfs/dbraw/zinc/86/19/81/630861981.db2.gz AVQJRHIQQUOBAV-UHFFFAOYSA-N 2 1 170.260 -0.176 20 0 ABADMP C[N@@H+](CCNC(=O)[C@@H]1C[C@@H]1[NH3+])C1CC1 61992385 630873958 /nfs/dbraw/zinc/87/39/58/630873958.db2.gz IQQOHUFUTFQSCY-BDAKNGLRSA-N 2 1 197.282 -0.456 20 0 ABADMP CC[NH2+]CC(=O)NCC[N@@H+](C)C1CC1 62010167 630874883 /nfs/dbraw/zinc/87/48/83/630874883.db2.gz AFEQUZKOMNHRRM-UHFFFAOYSA-N 2 1 199.298 -0.194 20 0 ABADMP CSC[C@H](O)C[N@@H+](C)CCC[NH3+] 923292086 630895177 /nfs/dbraw/zinc/89/51/77/630895177.db2.gz SPAGMXFSLVGTHY-MRVPVSSYSA-N 2 1 192.328 -0.009 20 0 ABADMP CSC[C@@H](O)C[N@@H+](C)CCC[NH3+] 923292087 630893375 /nfs/dbraw/zinc/89/33/75/630893375.db2.gz SPAGMXFSLVGTHY-QMMMGPOBSA-N 2 1 192.328 -0.009 20 0 ABADMP COCC[N@@H+](C)[C@H]1C[C@H]([NH3+])C[C@@H]1O 923300738 630894024 /nfs/dbraw/zinc/89/40/24/630894024.db2.gz KSZGNCGFSLKMAK-CIUDSAMLSA-N 2 1 188.271 -0.585 20 0 ABADMP C[N@H+](CCC[NH3+])[C@H]1C[C@H]([NH3+])C[C@@H]1O 923290728 630894575 /nfs/dbraw/zinc/89/45/75/630894575.db2.gz JYLKRVUYCSRZCA-CIUDSAMLSA-N 3 1 187.287 -0.882 20 0 ABADMP C[N@@H+](CCC[NH3+])[C@H]1C[C@H]([NH3+])C[C@@H]1O 923290728 630894576 /nfs/dbraw/zinc/89/45/76/630894576.db2.gz JYLKRVUYCSRZCA-CIUDSAMLSA-N 3 1 187.287 -0.882 20 0 ABADMP [NH3+][C@]12CCC[C@@H]1C[N@H+](CCO)C2 923396975 630895713 /nfs/dbraw/zinc/89/57/13/630895713.db2.gz ABUUJLWKHYBYJG-BDAKNGLRSA-N 2 1 170.256 -0.208 20 0 ABADMP [NH3+][C@]12CCC[C@@H]1C[N@@H+](CCO)C2 923396975 630895716 /nfs/dbraw/zinc/89/57/16/630895716.db2.gz ABUUJLWKHYBYJG-BDAKNGLRSA-N 2 1 170.256 -0.208 20 0 ABADMP C[C@@H]1[NH2+]CC[C@@H](C)[C@H]1[NH2+]CCO 923368921 630896205 /nfs/dbraw/zinc/89/62/05/630896205.db2.gz HICZQKNCTCKEHW-HRDYMLBCSA-N 2 1 172.272 -0.045 20 0 ABADMP [NH3+][C@@]12CCC[C@@H]1C[N@H+](CCO)C2 923396978 630896556 /nfs/dbraw/zinc/89/65/56/630896556.db2.gz ABUUJLWKHYBYJG-RKDXNWHRSA-N 2 1 170.256 -0.208 20 0 ABADMP [NH3+][C@@]12CCC[C@@H]1C[N@@H+](CCO)C2 923396978 630896561 /nfs/dbraw/zinc/89/65/61/630896561.db2.gz ABUUJLWKHYBYJG-RKDXNWHRSA-N 2 1 170.256 -0.208 20 0 ABADMP [NH3+][C@@]12CCC[C@H]1C[N@H+](CCO)C2 923396976 630896645 /nfs/dbraw/zinc/89/66/45/630896645.db2.gz ABUUJLWKHYBYJG-DTWKUNHWSA-N 2 1 170.256 -0.208 20 0 ABADMP [NH3+][C@@]12CCC[C@H]1C[N@@H+](CCO)C2 923396976 630896648 /nfs/dbraw/zinc/89/66/48/630896648.db2.gz ABUUJLWKHYBYJG-DTWKUNHWSA-N 2 1 170.256 -0.208 20 0 ABADMP C[C@@H]1CC[NH2+][C@H](C)[C@@H]1[NH2+]CCO 923368922 630896900 /nfs/dbraw/zinc/89/69/00/630896900.db2.gz HICZQKNCTCKEHW-IWSPIJDZSA-N 2 1 172.272 -0.045 20 0 ABADMP C[C@@H]1CC[NH2+][C@H](C)[C@H]1[NH2+]CCO 923368920 630897747 /nfs/dbraw/zinc/89/77/47/630897747.db2.gz HICZQKNCTCKEHW-HLTSFMKQSA-N 2 1 172.272 -0.045 20 0 ABADMP C[C@@H]1[NH2+]CC[C@@H](C)[C@@H]1[NH2+]CCO 923368923 630898485 /nfs/dbraw/zinc/89/84/85/630898485.db2.gz HICZQKNCTCKEHW-VGMNWLOBSA-N 2 1 172.272 -0.045 20 0 ABADMP [NH3+][C@]12CCC[C@H]1C[N@H+](CCO)C2 923396977 630898592 /nfs/dbraw/zinc/89/85/92/630898592.db2.gz ABUUJLWKHYBYJG-IUCAKERBSA-N 2 1 170.256 -0.208 20 0 ABADMP [NH3+][C@]12CCC[C@H]1C[N@@H+](CCO)C2 923396977 630898597 /nfs/dbraw/zinc/89/85/97/630898597.db2.gz ABUUJLWKHYBYJG-IUCAKERBSA-N 2 1 170.256 -0.208 20 0 ABADMP C[C@@H](C(N)=O)[N@@H+]1C[C@@H]2CC[NH2+]C[C@@H]2C1 923516439 630899645 /nfs/dbraw/zinc/89/96/45/630899645.db2.gz FMVIWEJDJRIFEH-XHNCKOQMSA-N 2 1 197.282 -0.599 20 0 ABADMP C[C@@H](C(N)=O)[N@H+]1C[C@@H]2CC[NH2+]C[C@@H]2C1 923516439 630899653 /nfs/dbraw/zinc/89/96/53/630899653.db2.gz FMVIWEJDJRIFEH-XHNCKOQMSA-N 2 1 197.282 -0.599 20 0 ABADMP C[C@@H](O)C[N@H+]1C[C@@H]2CC[NH2+]C[C@@H]2C1 923515449 630900184 /nfs/dbraw/zinc/90/01/84/630900184.db2.gz GZFMBZXDWNFWPH-KXUCPTDWSA-N 2 1 184.283 -0.092 20 0 ABADMP [NH3+]CCC[N@H+]1C[C@@H]2CC[NH2+]C[C@@H]2C1 923516891 630900898 /nfs/dbraw/zinc/90/08/98/630900898.db2.gz XFDDGMIYFLLQLD-VHSXEESVSA-N 3 1 183.299 -0.124 20 0 ABADMP [NH3+]CCCN1C[C@@H]2CC[NH2+]C[C@@H]2C1 923516891 630900905 /nfs/dbraw/zinc/90/09/05/630900905.db2.gz XFDDGMIYFLLQLD-VHSXEESVSA-N 2 1 183.299 -0.124 20 0 ABADMP C[C@H](CNC(N)=[NH2+])[N@@H+](C)C1CC1 221246792 631019910 /nfs/dbraw/zinc/01/99/10/631019910.db2.gz MFJQJBOMNSDOIP-ZCFIWIBFSA-N 2 1 170.260 -0.048 20 0 ABADMP C[C@@H](CNC(N)=[NH2+])[N@@H+](C)C1CC1 221246733 631020094 /nfs/dbraw/zinc/02/00/94/631020094.db2.gz MFJQJBOMNSDOIP-LURJTMIESA-N 2 1 170.260 -0.048 20 0 ABADMP C[C@@H](CC(N)=O)[NH2+][C@@H]1CC[NH2+]C1(C)C 925573257 631042796 /nfs/dbraw/zinc/04/27/96/631042796.db2.gz NLGMVFHGIWNMHE-JGVFFNPUSA-N 2 1 199.298 -0.020 20 0 ABADMP C[C@H](CC(N)=O)[NH2+][C@@H]1CC[NH2+]C1(C)C 925573251 631044302 /nfs/dbraw/zinc/04/43/02/631044302.db2.gz NLGMVFHGIWNMHE-HTQZYQBOSA-N 2 1 199.298 -0.020 20 0 ABADMP C[C@@H](CC(N)=O)[NH2+][C@H]1CC[NH2+]C1(C)C 925573260 631045116 /nfs/dbraw/zinc/04/51/16/631045116.db2.gz NLGMVFHGIWNMHE-YUMQZZPRSA-N 2 1 199.298 -0.020 20 0 ABADMP C[C@H](CC(N)=O)[NH2+][C@H]1CC[NH2+]C1(C)C 925573258 631045253 /nfs/dbraw/zinc/04/52/53/631045253.db2.gz NLGMVFHGIWNMHE-SFYZADRCSA-N 2 1 199.298 -0.020 20 0 ABADMP C[C@@H](CO)[NH2+][C@@H]1[C@H]2C[C@@H]3C[NH2+][C@@H]1[C@H]3C2 925615090 631046007 /nfs/dbraw/zinc/04/60/07/631046007.db2.gz LDZGMSHKDCUOKI-ALMWHKAHSA-N 2 1 196.294 -0.047 20 0 ABADMP C[C@@H](CO)[NH2+][C@@H]1[C@@H]2C[C@@H]3[C@@H]1[NH2+]C[C@@H]3C2 925615093 631046673 /nfs/dbraw/zinc/04/66/73/631046673.db2.gz LDZGMSHKDCUOKI-OKDNFBLISA-N 2 1 196.294 -0.047 20 0 ABADMP CC1(C)[NH2+]CC[C@H]1[NH2+]CCO 925612987 631047087 /nfs/dbraw/zinc/04/70/87/631047087.db2.gz VYVQDVPSWKJQGO-SSDOTTSWSA-N 2 1 158.245 -0.291 20 0 ABADMP CC1(C)[NH2+]CC[C@@H]1[NH2+]CCO 925612988 631047835 /nfs/dbraw/zinc/04/78/35/631047835.db2.gz VYVQDVPSWKJQGO-ZETCQYMHSA-N 2 1 158.245 -0.291 20 0 ABADMP C[C@@H](CO)[NH2+][C@@H]1[C@@H]2C[C@H]3[C@H](C[NH2+][C@H]31)C2 925615092 631048682 /nfs/dbraw/zinc/04/86/82/631048682.db2.gz LDZGMSHKDCUOKI-IZOAKFFESA-N 2 1 196.294 -0.047 20 0 ABADMP C[C@@H](C(=O)NC[C@@H]1CC[N@@H+]1C)[NH+](C)C 928550394 631074185 /nfs/dbraw/zinc/07/41/85/631074185.db2.gz GHZPWTZBZDUUKS-IUCAKERBSA-N 2 1 199.298 -0.243 20 0 ABADMP C[C@@H](C(=O)NC[C@@H]1CC[N@H+]1C)[NH+](C)C 928550394 631074188 /nfs/dbraw/zinc/07/41/88/631074188.db2.gz GHZPWTZBZDUUKS-IUCAKERBSA-N 2 1 199.298 -0.243 20 0 ABADMP C[C@@H](C(=O)NC[C@H]1CC[N@@H+]1C)[NH+](C)C 928550393 631074513 /nfs/dbraw/zinc/07/45/13/631074513.db2.gz GHZPWTZBZDUUKS-DTWKUNHWSA-N 2 1 199.298 -0.243 20 0 ABADMP C[C@@H](C(=O)NC[C@H]1CC[N@H+]1C)[NH+](C)C 928550393 631074516 /nfs/dbraw/zinc/07/45/16/631074516.db2.gz GHZPWTZBZDUUKS-DTWKUNHWSA-N 2 1 199.298 -0.243 20 0 ABADMP C[C@H](C(=O)NC[C@@H]1CC[N@@H+]1C)[NH+](C)C 928550392 631076168 /nfs/dbraw/zinc/07/61/68/631076168.db2.gz GHZPWTZBZDUUKS-BDAKNGLRSA-N 2 1 199.298 -0.243 20 0 ABADMP C[C@H](C(=O)NC[C@@H]1CC[N@H+]1C)[NH+](C)C 928550392 631076172 /nfs/dbraw/zinc/07/61/72/631076172.db2.gz GHZPWTZBZDUUKS-BDAKNGLRSA-N 2 1 199.298 -0.243 20 0 ABADMP C[C@H](C(=O)NC[C@H]1CC[N@@H+]1C)[NH+](C)C 928550395 631076318 /nfs/dbraw/zinc/07/63/18/631076318.db2.gz GHZPWTZBZDUUKS-RKDXNWHRSA-N 2 1 199.298 -0.243 20 0 ABADMP C[C@H](C(=O)NC[C@H]1CC[N@H+]1C)[NH+](C)C 928550395 631076325 /nfs/dbraw/zinc/07/63/25/631076325.db2.gz GHZPWTZBZDUUKS-RKDXNWHRSA-N 2 1 199.298 -0.243 20 0 ABADMP CC[C@@H](CO)[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 929312836 631088796 /nfs/dbraw/zinc/08/87/96/631088796.db2.gz NBMVUCLCMGCOBE-AEJSXWLSSA-N 2 1 184.283 -0.092 20 0 ABADMP CC[C@H](CO)[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 929312837 631090376 /nfs/dbraw/zinc/09/03/76/631090376.db2.gz NBMVUCLCMGCOBE-KXUCPTDWSA-N 2 1 184.283 -0.092 20 0 ABADMP C[C@H]1CC[N@@H+](CCO)C[C@H]1C[NH3+] 253197847 631166495 /nfs/dbraw/zinc/16/64/95/631166495.db2.gz VIDNVQGHFOOHHX-DTWKUNHWSA-N 2 1 172.272 -0.105 20 0 ABADMP C[C@@H]1CC[N@@H+](CCO)C[C@H]1C[NH3+] 253197849 631166514 /nfs/dbraw/zinc/16/65/14/631166514.db2.gz VIDNVQGHFOOHHX-RKDXNWHRSA-N 2 1 172.272 -0.105 20 0 ABADMP C[C@@H]1C[NH+]=C(NC[C@@H](C)[NH+](C)C)N1 306294621 631169338 /nfs/dbraw/zinc/16/93/38/631169338.db2.gz WCGCGMHDDIXILO-HTQZYQBOSA-N 2 1 184.287 -0.126 20 0 ABADMP C[C@H]1C[NH+]=C(NC[C@@H](C)[NH+](C)C)N1 306294622 631169579 /nfs/dbraw/zinc/16/95/79/631169579.db2.gz WCGCGMHDDIXILO-JGVFFNPUSA-N 2 1 184.287 -0.126 20 0 ABADMP C[C@H]1C[NH+]=C(NC[C@H](C)[NH+](C)C)N1 306294624 631170194 /nfs/dbraw/zinc/17/01/94/631170194.db2.gz WCGCGMHDDIXILO-YUMQZZPRSA-N 2 1 184.287 -0.126 20 0 ABADMP C[C@@H](CNC1=[NH+]C[C@@H](C)N1)[NH+](C)C 306294623 631170311 /nfs/dbraw/zinc/17/03/11/631170311.db2.gz WCGCGMHDDIXILO-SFYZADRCSA-N 2 1 184.287 -0.126 20 0 ABADMP C[N@H+]1CC[C@H](CNC(=O)CC[NH3+])C1 37655383 1224166463 /nfs/dbraw/zinc/16/64/63/1224166463.db2.gz VNBWCNKISOASRJ-MRVPVSSYSA-N 2 1 185.271 -0.597 20 0 ABADMP COC[C@H](O)C[N@H+]1CC[C@H](C[NH3+])C1 68892332 1224173902 /nfs/dbraw/zinc/17/39/02/1224173902.db2.gz LROGNNSIUOGBGR-RKDXNWHRSA-N 2 1 188.271 -0.726 20 0 ABADMP COC[C@@H](O)C[N@H+]1CC[C@H](C[NH3+])C1 68892333 1224174491 /nfs/dbraw/zinc/17/44/91/1224174491.db2.gz LROGNNSIUOGBGR-BDAKNGLRSA-N 2 1 188.271 -0.726 20 0 ABADMP C[C@@H](C(N)=O)[N@@H+](C)CC1CC[NH2+]CC1 86702733 1224179417 /nfs/dbraw/zinc/17/94/17/1224179417.db2.gz QXNONGZPTZFFQR-QMMMGPOBSA-N 2 1 199.298 -0.208 20 0 ABADMP C[C@H](C(N)=O)[N@@H+](C)CC1CC[NH2+]CC1 86702735 1224179772 /nfs/dbraw/zinc/17/97/72/1224179772.db2.gz QXNONGZPTZFFQR-MRVPVSSYSA-N 2 1 199.298 -0.208 20 0 ABADMP C[C@H](CC(N)=O)[NH2+]C1CC[NH+](C)CC1 135808106 1224186230 /nfs/dbraw/zinc/18/62/30/1224186230.db2.gz BXHINDNZRDCNBU-MRVPVSSYSA-N 2 1 199.298 -0.066 20 0 ABADMP C[C@@H](CC(N)=O)[NH2+]C1CC[NH+](C)CC1 135808075 1224186339 /nfs/dbraw/zinc/18/63/39/1224186339.db2.gz BXHINDNZRDCNBU-QMMMGPOBSA-N 2 1 199.298 -0.066 20 0 ABADMP C[N@@H+](CCNC(=O)[C@H]1C[C@H]1[NH3+])C1CC1 257360356 1224241630 /nfs/dbraw/zinc/24/16/30/1224241630.db2.gz IQQOHUFUTFQSCY-DTWKUNHWSA-N 2 1 197.282 -0.456 20 0 ABADMP CC(C)[N@@H+](C)CCNC(=O)[C@H]1C[C@H]1[NH3+] 257363364 1224241734 /nfs/dbraw/zinc/24/17/34/1224241734.db2.gz DKIZZCLSYGQZNX-DTWKUNHWSA-N 2 1 199.298 -0.210 20 0 ABADMP C[N@H+]1CCC[C@H](NC(=O)[C@H]2C[C@H]2[NH3+])C1 257362494 1224242084 /nfs/dbraw/zinc/24/20/84/1224242084.db2.gz QPUAIVCSASJXIG-XHNCKOQMSA-N 2 1 197.282 -0.456 20 0 ABADMP C[C@@H](O)C[N@H+]1CCCO[C@H](C[NH3+])C1 306180944 1224245353 /nfs/dbraw/zinc/24/53/53/1224245353.db2.gz SSBRMXGJHHKLGC-RKDXNWHRSA-N 2 1 188.271 -0.583 20 0 ABADMP C[C@H](O)C[N@H+]1CCCO[C@@H](C[NH3+])C1 306180943 1224245697 /nfs/dbraw/zinc/24/56/97/1224245697.db2.gz SSBRMXGJHHKLGC-IUCAKERBSA-N 2 1 188.271 -0.583 20 0 ABADMP C[C@H](O)C[N@H+]1CCCO[C@H](C[NH3+])C1 306180942 1224246146 /nfs/dbraw/zinc/24/61/46/1224246146.db2.gz SSBRMXGJHHKLGC-DTWKUNHWSA-N 2 1 188.271 -0.583 20 0 ABADMP C[C@@H](O)C[N@H+]1CCCO[C@@H](C[NH3+])C1 306180941 1224246440 /nfs/dbraw/zinc/24/64/40/1224246440.db2.gz SSBRMXGJHHKLGC-BDAKNGLRSA-N 2 1 188.271 -0.583 20 0 ABADMP C1C[C@@H](C[N@@H+]2C[C@@H]3C[NH2+]C[C@@H]3C2)C[NH2+]1 306526107 1224263447 /nfs/dbraw/zinc/26/34/47/1224263447.db2.gz SSKMEMRKFVFLBQ-MXWKQRLJSA-N 3 1 195.310 -0.253 20 0 ABADMP C1C[C@@H](C[N@H+]2C[C@@H]3C[NH2+]C[C@@H]3C2)C[NH2+]1 306526107 1224263456 /nfs/dbraw/zinc/26/34/56/1224263456.db2.gz SSKMEMRKFVFLBQ-MXWKQRLJSA-N 3 1 195.310 -0.253 20 0 ABADMP C1C[C@H](C[N@@H+]2C[C@@H]3C[NH2+]C[C@@H]3C2)C[NH2+]1 306526106 1224264048 /nfs/dbraw/zinc/26/40/48/1224264048.db2.gz SSKMEMRKFVFLBQ-GARJFASQSA-N 3 1 195.310 -0.253 20 0 ABADMP C1C[C@H](C[N@H+]2C[C@@H]3C[NH2+]C[C@@H]3C2)C[NH2+]1 306526106 1224264059 /nfs/dbraw/zinc/26/40/59/1224264059.db2.gz SSKMEMRKFVFLBQ-GARJFASQSA-N 3 1 195.310 -0.253 20 0 ABADMP CN1C[C@@H]([NH2+]CC(C)(C)[NH3+])CC1=O 307348971 1224283135 /nfs/dbraw/zinc/28/31/35/1224283135.db2.gz OIWZNIPUECBLGV-ZETCQYMHSA-N 2 1 185.271 -0.456 20 0 ABADMP CN1C[C@@H]([NH2+]C2CC[NH2+]CC2)CC1=O 307349112 1224283309 /nfs/dbraw/zinc/28/33/09/1224283309.db2.gz RXNYUUCAFAUKPJ-VIFPVBQESA-N 2 1 197.282 -0.441 20 0 ABADMP C[C@H](O)[C@@H](C)[N@@H+](C)C[C@@H](O)C[NH3+] 388390312 1224326014 /nfs/dbraw/zinc/32/60/14/1224326014.db2.gz BNYNJSXVMKUNAS-CSMHCCOUSA-N 2 1 176.260 -0.993 20 0 ABADMP C[C@H](O)[C@H](C)[N@@H+](C)C[C@H](O)C[NH3+] 388390305 1224326063 /nfs/dbraw/zinc/32/60/63/1224326063.db2.gz BNYNJSXVMKUNAS-BIIVOSGPSA-N 2 1 176.260 -0.993 20 0 ABADMP Cc1[nH+]ccn1CCNC(=O)C[NH3+] 388881261 1224329076 /nfs/dbraw/zinc/32/90/76/1224329076.db2.gz ITKWQNSHGONFFM-UHFFFAOYSA-N 2 1 182.227 -0.734 20 0 ABADMP C[C@H](NC[C@@H]1COCC[NH2+]1)C1C[NH2+]C1 1329223401 1224444053 /nfs/dbraw/zinc/44/40/53/1224444053.db2.gz UBHWFBMXQYMUSR-WCBMZHEXSA-N 2 1 199.298 -0.828 20 0 ABADMP C[C@@H](NC[C@H]1COCC[NH2+]1)C1C[NH2+]C1 1329223379 1224444106 /nfs/dbraw/zinc/44/41/06/1224444106.db2.gz UBHWFBMXQYMUSR-SCZZXKLOSA-N 2 1 199.298 -0.828 20 0 ABADMP C[C@H](NC[C@H]1COCC[NH2+]1)C1C[NH2+]C1 1329223402 1224444509 /nfs/dbraw/zinc/44/45/09/1224444509.db2.gz UBHWFBMXQYMUSR-WPRPVWTQSA-N 2 1 199.298 -0.828 20 0 ABADMP C[C@@H](NC[C@@H]1COCC[NH2+]1)C1C[NH2+]C1 1329223378 1224444781 /nfs/dbraw/zinc/44/47/81/1224444781.db2.gz UBHWFBMXQYMUSR-PSASIEDQSA-N 2 1 199.298 -0.828 20 0 ABADMP C[C@@H](C[NH3+])[NH2+][C@H]1C[C@@H]2COC[C@@H]21 1579396094 1224494518 /nfs/dbraw/zinc/49/45/18/1224494518.db2.gz YAOOBSCCGPTASP-KZVJFYERSA-N 2 1 170.256 -0.042 20 0 ABADMP C[C@@H](C[NH3+])[NH2+][C@@H]1C[C@@H]2COC[C@@H]21 1579396095 1224494838 /nfs/dbraw/zinc/49/48/38/1224494838.db2.gz YAOOBSCCGPTASP-UYXSQOIJSA-N 2 1 170.256 -0.042 20 0 ABADMP CC(C)[NH2+]C[C@H](O)C[NH+](C)C 36950489 537805324 /nfs/dbraw/zinc/80/53/24/537805324.db2.gz SOPYTGGYEGDIBQ-QMMMGPOBSA-N 2 1 160.261 -0.093 20 0 ABADMP CC(C)[NH2+]C[C@@H](O)C[NH+](C)C 36950490 537806054 /nfs/dbraw/zinc/80/60/54/537806054.db2.gz SOPYTGGYEGDIBQ-MRVPVSSYSA-N 2 1 160.261 -0.093 20 0 ABADMP C[N@@H+]1CCC[NH2+]CCOCC1 685939179 537812346 /nfs/dbraw/zinc/81/23/46/537812346.db2.gz GSRSKLJSNZLOCH-UHFFFAOYSA-N 2 1 158.245 -0.072 20 0 ABADMP C[N@H+]1CCC[NH2+]CCOCC1 685939179 537812349 /nfs/dbraw/zinc/81/23/49/537812349.db2.gz GSRSKLJSNZLOCH-UHFFFAOYSA-N 2 1 158.245 -0.072 20 0 ABADMP C[N@H+]1CCC[C@](O)(CC[NH3+])C1 82405621 537880487 /nfs/dbraw/zinc/88/04/87/537880487.db2.gz VWFMUGKDAJFRKI-QMMMGPOBSA-N 2 1 158.245 -0.208 20 0 ABADMP C[N@H+]1CC[C@@](O)(CC[NH3+])C1 82409193 537880761 /nfs/dbraw/zinc/88/07/61/537880761.db2.gz FCOKTUXQQPENMO-ZETCQYMHSA-N 2 1 144.218 -0.598 20 0 ABADMP C[N@H+]1CC[C@](O)(CC[NH3+])C1 82409192 537881658 /nfs/dbraw/zinc/88/16/58/537881658.db2.gz FCOKTUXQQPENMO-SSDOTTSWSA-N 2 1 144.218 -0.598 20 0 ABADMP C[N@H+]1CCC[C@@](O)(CC[NH3+])C1 82405622 537882861 /nfs/dbraw/zinc/88/28/61/537882861.db2.gz VWFMUGKDAJFRKI-MRVPVSSYSA-N 2 1 158.245 -0.208 20 0 ABADMP C[C@H](C[NH3+])[C@]1(O)CC[N@@H+](C)C1 85901323 537916608 /nfs/dbraw/zinc/91/66/08/537916608.db2.gz OBZYTVPNMZOUSX-SFYZADRCSA-N 2 1 158.245 -0.352 20 0 ABADMP C[C@@H](C[NH3+])[C@]1(O)CC[N@@H+](C)C1 85901320 537916750 /nfs/dbraw/zinc/91/67/50/537916750.db2.gz OBZYTVPNMZOUSX-YUMQZZPRSA-N 2 1 158.245 -0.352 20 0 ABADMP C[C@@H](C[NH3+])[C@@]1(O)CC[N@@H+](C)C1 85901325 537916889 /nfs/dbraw/zinc/91/68/89/537916889.db2.gz OBZYTVPNMZOUSX-JGVFFNPUSA-N 2 1 158.245 -0.352 20 0 ABADMP C[C@H](C[NH3+])[C@@]1(O)CC[N@@H+](C)C1 85901330 537916952 /nfs/dbraw/zinc/91/69/52/537916952.db2.gz OBZYTVPNMZOUSX-HTQZYQBOSA-N 2 1 158.245 -0.352 20 0 ABADMP CC[N@H+]1CC[C@](O)(CC[NH3+])C1 107456057 537960868 /nfs/dbraw/zinc/96/08/68/537960868.db2.gz FXSLXPGZDIQYCE-MRVPVSSYSA-N 2 1 158.245 -0.208 20 0 ABADMP CC[N@H+]1CC[C@@](O)(CC[NH3+])C1 107456061 537961600 /nfs/dbraw/zinc/96/16/00/537961600.db2.gz FXSLXPGZDIQYCE-QMMMGPOBSA-N 2 1 158.245 -0.208 20 0 ABADMP [NH3+]CC[C@@]1(O)CC[N@H+]2CCC[C@H]21 107405640 537961875 /nfs/dbraw/zinc/96/18/75/537961875.db2.gz GCZSKAZNEUQTFU-DTWKUNHWSA-N 2 1 170.256 -0.066 20 0 ABADMP [NH3+]CC[C@@]1(O)CC[N@H+]2CCC[C@@H]21 107405638 537962245 /nfs/dbraw/zinc/96/22/45/537962245.db2.gz GCZSKAZNEUQTFU-RKDXNWHRSA-N 2 1 170.256 -0.066 20 0 ABADMP [NH3+]CC[C@]1(O)CC[N@H+]2CCC[C@@H]21 107405634 537962336 /nfs/dbraw/zinc/96/23/36/537962336.db2.gz GCZSKAZNEUQTFU-BDAKNGLRSA-N 2 1 170.256 -0.066 20 0 ABADMP [NH3+]CC[C@]1(O)CC[N@H+]2CCC[C@H]21 107405636 537963272 /nfs/dbraw/zinc/96/32/72/537963272.db2.gz GCZSKAZNEUQTFU-IUCAKERBSA-N 2 1 170.256 -0.066 20 0 ABADMP Cn1ccnc1[C@@H]1C[NH2+]C[C@H]1[NH3+] 306894822 538310726 /nfs/dbraw/zinc/31/07/26/538310726.db2.gz ZJVWMUPJUTXEHB-RNFRBKRXSA-N 2 1 166.228 -0.566 20 0 ABADMP Cn1ccnc1[C@H]1C[NH2+]C[C@H]1[NH3+] 306894820 538310979 /nfs/dbraw/zinc/31/09/79/538310979.db2.gz ZJVWMUPJUTXEHB-NKWVEPMBSA-N 2 1 166.228 -0.566 20 0 ABADMP Cn1ccnc1[C@H]1C[NH2+]C[C@@H]1[NH3+] 306894819 538311282 /nfs/dbraw/zinc/31/12/82/538311282.db2.gz ZJVWMUPJUTXEHB-BQBZGAKWSA-N 2 1 166.228 -0.566 20 0 ABADMP Cn1ccnc1[C@@H]1C[NH2+]C[C@@H]1[NH3+] 306894823 538311438 /nfs/dbraw/zinc/31/14/38/538311438.db2.gz ZJVWMUPJUTXEHB-RQJHMYQMSA-N 2 1 166.228 -0.566 20 0 ABADMP CC[C@@H](C(N)=O)[N@H+]1CC[C@@H](C[NH3+])C1 216194939 541316880 /nfs/dbraw/zinc/31/68/80/541316880.db2.gz BLMDYSAPWRSXTN-YUMQZZPRSA-N 2 1 185.271 -0.469 20 0 ABADMP CC[C@H](C(N)=O)[N@H+]1CC[C@@H](C[NH3+])C1 216194898 541317204 /nfs/dbraw/zinc/31/72/04/541317204.db2.gz BLMDYSAPWRSXTN-JGVFFNPUSA-N 2 1 185.271 -0.469 20 0 ABADMP CC[NH2+]CCNC(=O)[C@H]1CC[N@@H+](C)C1 54263164 756965026 /nfs/dbraw/zinc/96/50/26/756965026.db2.gz CNNYNFXNSJRXKI-VIFPVBQESA-N 2 1 199.298 -0.336 20 0 ABADMP CC[NH2+]CCNC(=O)[C@@H]1CC[N@@H+](C)C1 54263162 756966820 /nfs/dbraw/zinc/96/68/20/756966820.db2.gz CNNYNFXNSJRXKI-SECBINFHSA-N 2 1 199.298 -0.336 20 0 ABADMP CCN(C)C(=O)[C@@H]([NH3+])Cc1c[nH]cn1 82247599 756972365 /nfs/dbraw/zinc/97/23/65/756972365.db2.gz STMVRDLANSDNLQ-QMMMGPOBSA-N 2 1 196.254 -0.242 20 0 ABADMP CNC(=O)C[N@@H+]1C[C@@H]2CC[NH2+]C[C@@H]2C1 306515023 757067733 /nfs/dbraw/zinc/06/77/33/757067733.db2.gz VKNMOFKMYXBGJG-DTWKUNHWSA-N 2 1 197.282 -0.726 20 0 ABADMP CNC(=O)C[N@H+]1C[C@@H]2CC[NH2+]C[C@@H]2C1 306515023 757067749 /nfs/dbraw/zinc/06/77/49/757067749.db2.gz VKNMOFKMYXBGJG-DTWKUNHWSA-N 2 1 197.282 -0.726 20 0 ABADMP CCO[C@@H]1C[N@@H+](CCO)C[C@H]1C[NH3+] 405752157 757227413 /nfs/dbraw/zinc/22/74/13/757227413.db2.gz DDJKMABYMZZKOI-RKDXNWHRSA-N 2 1 188.271 -0.726 20 0 ABADMP [NH3+][C@@]12C[NH2+]CC[C@@H]1C2 34562415 572092616 /nfs/dbraw/zinc/09/26/16/572092616.db2.gz VAQYLZQUNFNAQN-RITPCOANSA-N 2 1 112.176 -0.303 20 0 ABADMP CC[C@H](O)C[N@@H+](C)CCOCC[NH3+] 699206648 757461708 /nfs/dbraw/zinc/46/17/08/757461708.db2.gz XACQGMYJPDWOAG-VIFPVBQESA-N 2 1 190.287 -0.336 20 0 ABADMP COC[C@@H](O)C[N@@H+](C)C1CC([NH3+])C1 87653392 572641276 /nfs/dbraw/zinc/64/12/76/572641276.db2.gz BRYDSJWQCWZKFQ-HACHORDNSA-N 2 1 188.271 -0.585 20 0 ABADMP NC(=O)[C@]12CCC[C@H]1C[N@H+](CC[NH3+])C2 885190218 757516004 /nfs/dbraw/zinc/51/60/04/757516004.db2.gz ZSXRJDHIEMMCLA-WPRPVWTQSA-N 2 1 197.282 -0.468 20 0 ABADMP NC(=O)[C@]12CCC[C@H]1C[N@@H+](CC[NH3+])C2 885190218 757516009 /nfs/dbraw/zinc/51/60/09/757516009.db2.gz ZSXRJDHIEMMCLA-WPRPVWTQSA-N 2 1 197.282 -0.468 20 0 ABADMP O=CN1CCC([NH2+][C@H]2CC[NH2+]C2)CC1 1118608593 757703540 /nfs/dbraw/zinc/70/35/40/757703540.db2.gz KDOSWFGSZHSPBU-JTQLQIEISA-N 2 1 197.282 -0.441 20 0 ABADMP C[NH2+]C[C@@H](C)[NH2+]C1CCN(C=O)CC1 1118608138 757696676 /nfs/dbraw/zinc/69/66/76/757696676.db2.gz GMQVPVQZLVLABO-SECBINFHSA-N 2 1 199.298 -0.195 20 0 ABADMP C[NH2+]C[C@H](C)[NH2+]C1CCN(C=O)CC1 1118608139 757702332 /nfs/dbraw/zinc/70/23/32/757702332.db2.gz GMQVPVQZLVLABO-VIFPVBQESA-N 2 1 199.298 -0.195 20 0 ABADMP C1COC[C@H](C[NH2+]C2CC[NH2+]CC2)N1 1118957613 757720617 /nfs/dbraw/zinc/72/06/17/757720617.db2.gz GTHZVKXDAWCJLE-JTQLQIEISA-N 2 1 199.298 -0.684 20 0 ABADMP C1COC[C@@H](C[NH2+]C2CC[NH2+]CC2)N1 1118957617 757717763 /nfs/dbraw/zinc/71/77/63/757717763.db2.gz GTHZVKXDAWCJLE-SNVBAGLBSA-N 2 1 199.298 -0.684 20 0 ABADMP [NH3+]C[C@H]1CC[N@H+]([C@H]2C[C@H]([NH3+])C[C@@H]2O)C1 1119619055 757788794 /nfs/dbraw/zinc/78/87/94/757788794.db2.gz UQJAKLQFIMWYQM-KATARQTJSA-N 3 1 199.298 -0.882 20 0 ABADMP [NH3+]C[C@H]1CCN([C@H]2C[C@H]([NH3+])C[C@@H]2O)C1 1119619055 757788828 /nfs/dbraw/zinc/78/88/28/757788828.db2.gz UQJAKLQFIMWYQM-KATARQTJSA-N 2 1 199.298 -0.882 20 0 ABADMP [NH3+]C[C@@H]1CCN([C@H]2C[C@H]([NH3+])C[C@@H]2O)C1 1119619056 757793690 /nfs/dbraw/zinc/79/36/90/757793690.db2.gz UQJAKLQFIMWYQM-XKNYDFJKSA-N 2 1 199.298 -0.882 20 0 ABADMP [NH3+]C[C@@H]1CC[N@H+]([C@H]2C[C@H]([NH3+])C[C@@H]2O)C1 1119619056 757793648 /nfs/dbraw/zinc/79/36/48/757793648.db2.gz UQJAKLQFIMWYQM-XKNYDFJKSA-N 3 1 199.298 -0.882 20 0 ABADMP C[C@H]([NH3+])C(=O)N1CC[N@H+](C)[C@@H](C)C1 82484693 573073940 /nfs/dbraw/zinc/07/39/40/573073940.db2.gz FWZVZRKUAGMWSM-YUMQZZPRSA-N 2 1 185.271 -0.504 20 0 ABADMP C[C@H]([NH3+])C(=O)N1CC[N@@H+](C)[C@@H](C)C1 82484693 573073944 /nfs/dbraw/zinc/07/39/44/573073944.db2.gz FWZVZRKUAGMWSM-YUMQZZPRSA-N 2 1 185.271 -0.504 20 0 ABADMP C[NH2+]CC(=O)N1CC[N@H+](C)C(C)(C)C1 82484826 573073969 /nfs/dbraw/zinc/07/39/69/573073969.db2.gz QYFLLLYETPDYDL-UHFFFAOYSA-N 2 1 199.298 -0.242 20 0 ABADMP C[NH2+]CC(=O)N1CC[N@@H+](C)C(C)(C)C1 82484826 573073974 /nfs/dbraw/zinc/07/39/74/573073974.db2.gz QYFLLLYETPDYDL-UHFFFAOYSA-N 2 1 199.298 -0.242 20 0 ABADMP CC(C)[N@@H+](C)CC(=O)N[C@H]1C[C@H]([NH3+])C1 1122489234 757840331 /nfs/dbraw/zinc/84/03/31/757840331.db2.gz DMWZESZYLGAUMJ-KYZUINATSA-N 2 1 199.298 -0.068 20 0 ABADMP CC[NH2+]CCNC(=O)[C@@H]1CCC[N@H+]1C 1124876959 757859537 /nfs/dbraw/zinc/85/95/37/757859537.db2.gz AHNMQACIIQKMOC-VIFPVBQESA-N 2 1 199.298 -0.194 20 0 ABADMP CC[NH2+]CCNC(=O)[C@H]1CCC[N@H+]1C 1124876947 757859969 /nfs/dbraw/zinc/85/99/69/757859969.db2.gz AHNMQACIIQKMOC-SECBINFHSA-N 2 1 199.298 -0.194 20 0 ABADMP NC(=[NH2+])NC[C@@H]1C[N@H+]2CCC[C@H]2CO1 82393528 573024651 /nfs/dbraw/zinc/02/46/51/573024651.db2.gz UDYIKFSNNSFXBN-JGVFFNPUSA-N 2 1 198.270 -0.667 20 0 ABADMP C[N@@H+]1CCO[C@H](COC2C[NH2+]C2)C1 86006676 573228859 /nfs/dbraw/zinc/22/88/59/573228859.db2.gz ORHILNQRUCQIEU-VIFPVBQESA-N 2 1 186.255 -0.695 20 0 ABADMP C[N@H+]1CCO[C@H](COC2C[NH2+]C2)C1 86006676 573228865 /nfs/dbraw/zinc/22/88/65/573228865.db2.gz ORHILNQRUCQIEU-VIFPVBQESA-N 2 1 186.255 -0.695 20 0 ABADMP CN1CC[NH+]=C1NCC[N@H+](C)C1CC1 308595545 573481097 /nfs/dbraw/zinc/48/10/97/573481097.db2.gz ROQNZTXBLREOQL-UHFFFAOYSA-N 2 1 196.298 -0.028 20 0 ABADMP CN1CC[NH+]=C1NCC[N@@H+](C)C1CC1 308595545 573481102 /nfs/dbraw/zinc/48/11/02/573481102.db2.gz ROQNZTXBLREOQL-UHFFFAOYSA-N 2 1 196.298 -0.028 20 0 ABADMP C[NH2+]CC(=O)NCC[N@@H+]1CC=CCC1 392943356 573495429 /nfs/dbraw/zinc/49/54/29/573495429.db2.gz IGXSPKRYBQHPGR-UHFFFAOYSA-N 2 1 197.282 -0.416 20 0 ABADMP COC[C@@](C)(O)C[NH2+]Cc1c[nH]cn1 308625125 573567685 /nfs/dbraw/zinc/56/76/85/573567685.db2.gz VPBXBQKHYOXJIE-VIFPVBQESA-N 2 1 199.254 -0.103 20 0 ABADMP NCC[N@H+]1CC[C@H](CC[NH3+])C1 107804088 573653039 /nfs/dbraw/zinc/65/30/39/573653039.db2.gz RFJQQPFQANKPHR-QMMMGPOBSA-N 3 1 157.261 -0.384 20 0 ABADMP [NH3+]CC[C@H]1CC[N@H+](CC[NH3+])C1 107804088 573653045 /nfs/dbraw/zinc/65/30/45/573653045.db2.gz RFJQQPFQANKPHR-QMMMGPOBSA-N 2 1 157.261 -0.384 20 0 ABADMP [NH3+]CC[C@H]1CC[N@@H+](CC[NH3+])C1 107804088 573653049 /nfs/dbraw/zinc/65/30/49/573653049.db2.gz RFJQQPFQANKPHR-QMMMGPOBSA-N 3 1 157.261 -0.384 20 0 ABADMP [NH3+]CC[C@H]1CCN(CC[NH3+])C1 107804088 573653055 /nfs/dbraw/zinc/65/30/55/573653055.db2.gz RFJQQPFQANKPHR-QMMMGPOBSA-N 2 1 157.261 -0.384 20 0 ABADMP C[C@H]1C[N@@H+](CCO)CC[C@@H]1[NH3+] 86886476 573679231 /nfs/dbraw/zinc/67/92/31/573679231.db2.gz XCWCPRFHVMGTAP-YUMQZZPRSA-N 2 1 158.245 -0.352 20 0 ABADMP CC[NH2+]CC(=O)NCC(F)(F)C[NH3+] 308685172 573702740 /nfs/dbraw/zinc/70/27/40/573702740.db2.gz ZCFCGVQPCFHUQH-UHFFFAOYSA-N 2 1 195.213 -0.694 20 0 ABADMP C[NH+]1CCC2(CC1)COC(N)=[NH+]2 83964830 573713949 /nfs/dbraw/zinc/71/39/49/573713949.db2.gz BBHWQJGGBHKBNH-UHFFFAOYSA-N 2 1 169.228 -0.204 20 0 ABADMP C[C@@H](O)[C@@H](C)[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 87141046 573798980 /nfs/dbraw/zinc/79/89/80/573798980.db2.gz QEJFORRNLPGXJO-KYXWUPHJSA-N 2 1 184.283 -0.093 20 0 ABADMP C[NH2+]CCC(=O)NC[C@H]1CC[N@@H+](C)C1 43604476 573856585 /nfs/dbraw/zinc/85/65/85/573856585.db2.gz WPUGYLPRVYVSCV-SECBINFHSA-N 2 1 199.298 -0.336 20 0 ABADMP Cc1[nH+]ccn1CC(=O)NCC[NH3+] 40605672 573872484 /nfs/dbraw/zinc/87/24/84/573872484.db2.gz JCRAWVCQFYMDNE-UHFFFAOYSA-N 2 1 182.227 -0.734 20 0 ABADMP COC[C@@H](O)C[N@@H+](C)CCC[NH3+] 42499269 573959212 /nfs/dbraw/zinc/95/92/12/573959212.db2.gz DFCCVLWBRGQOEY-QMMMGPOBSA-N 2 1 176.260 -0.726 20 0 ABADMP Cn1nccc1C[NH2+]C1CC([NH3+])C1 87651940 573994767 /nfs/dbraw/zinc/99/47/67/573994767.db2.gz DHVAMEMRHZXRPE-UHFFFAOYSA-N 2 1 180.255 -0.001 20 0 ABADMP Cn1cc(C[NH2+]C2CC([NH3+])C2)cn1 87651741 573994891 /nfs/dbraw/zinc/99/48/91/573994891.db2.gz BNOXQQJLMYKTGY-UHFFFAOYSA-N 2 1 180.255 -0.001 20 0 ABADMP C[N@H+](CCCO)[C@H]1[C@@H]2C[NH2+]C[C@@H]21 1236409409 764657358 /nfs/dbraw/zinc/65/73/58/764657358.db2.gz AFQTVHBDULHKTC-BRPSZJMVSA-N 2 1 170.256 -0.482 20 0 ABADMP C[N@@H+](CCCO)[C@H]1[C@@H]2C[NH2+]C[C@@H]21 1236409409 764657371 /nfs/dbraw/zinc/65/73/71/764657371.db2.gz AFQTVHBDULHKTC-BRPSZJMVSA-N 2 1 170.256 -0.482 20 0 ABADMP C[N@H+]1CCCN(CCNC(N)=[NH2+])CC1 22042835 1169062657 /nfs/dbraw/zinc/06/26/57/1169062657.db2.gz GRDJENPSSXYEOA-UHFFFAOYSA-N 2 1 199.302 -0.893 20 0 ABADMP NC(=[NH2+])NCC[N@@H+]1CCCOCC1 33877970 1169069298 /nfs/dbraw/zinc/06/92/98/1169069298.db2.gz VDWBOYJJSYNAEB-UHFFFAOYSA-N 2 1 186.259 -0.808 20 0 ABADMP NC(=[NH2+])NCC[N@H+]1CCCOCC1 33877970 1169069309 /nfs/dbraw/zinc/06/93/09/1169069309.db2.gz VDWBOYJJSYNAEB-UHFFFAOYSA-N 2 1 186.259 -0.808 20 0 ABADMP CC[N@@H+](CCC[NH3+])CCOCCO 40228747 1169087132 /nfs/dbraw/zinc/08/71/32/1169087132.db2.gz XSVLWEYBXZHBLL-UHFFFAOYSA-N 2 1 190.287 -0.334 20 0 ABADMP C[N@H+]1CCC[C@H](C[NH2+]CCC(N)=O)C1 44536261 1169090786 /nfs/dbraw/zinc/09/07/86/1169090786.db2.gz XDVAQNDBZYYJJH-SECBINFHSA-N 2 1 199.298 -0.207 20 0 ABADMP C[N@H+]1CCC[C@@H](C[NH2+]CCC(N)=O)C1 44536263 1169091537 /nfs/dbraw/zinc/09/15/37/1169091537.db2.gz XDVAQNDBZYYJJH-VIFPVBQESA-N 2 1 199.298 -0.207 20 0 ABADMP CC[N@H+]1CCCN(C(=O)[C@@H](C)[NH3+])CC1 83961225 1169115249 /nfs/dbraw/zinc/11/52/49/1169115249.db2.gz KCUOBULAZRIFJZ-SECBINFHSA-N 2 1 199.298 -0.112 20 0 ABADMP CC[N@H+]1CCC[C@@H](CNC(=O)C[NH3+])C1 83889401 1169115702 /nfs/dbraw/zinc/11/57/02/1169115702.db2.gz MKPUVWKRXULFCA-VIFPVBQESA-N 2 1 199.298 -0.207 20 0 ABADMP CC(C)[N@H+]1CCC[C@H](NC(=O)C[NH3+])C1 83913334 1169116248 /nfs/dbraw/zinc/11/62/48/1169116248.db2.gz WJJHKKBQHXGYKW-VIFPVBQESA-N 2 1 199.298 -0.066 20 0 ABADMP [NH3+]CC(=O)NCC[N@@H+]1CC=CCC1 83887478 1169116554 /nfs/dbraw/zinc/11/65/54/1169116554.db2.gz PEQVHBDFVFQCPJ-UHFFFAOYSA-N 2 1 183.255 -0.677 20 0 ABADMP CC[N@H+]1CCC[C@H](CNC(=O)C[NH3+])C1 83889400 1169116780 /nfs/dbraw/zinc/11/67/80/1169116780.db2.gz MKPUVWKRXULFCA-SECBINFHSA-N 2 1 199.298 -0.207 20 0 ABADMP CC(C)[N@H+]1CCC[C@@H](NC(=O)C[NH3+])C1 83913336 1169117825 /nfs/dbraw/zinc/11/78/25/1169117825.db2.gz WJJHKKBQHXGYKW-SECBINFHSA-N 2 1 199.298 -0.066 20 0 ABADMP C[C@@H]1C[NH+]=C(NC[C@H]2CC[N@@H+](C)C2)N1 307721268 673922101 /nfs/dbraw/zinc/92/21/01/673922101.db2.gz QFLSFJYTTSBNKB-RKDXNWHRSA-N 2 1 196.298 -0.125 20 0 ABADMP C[C@H]1C[NH+]=C(NC[C@H]2CC[N@@H+](C)C2)N1 307721266 673922141 /nfs/dbraw/zinc/92/21/41/673922141.db2.gz QFLSFJYTTSBNKB-DTWKUNHWSA-N 2 1 196.298 -0.125 20 0 ABADMP C[C@H]1C[NH+]=C(NC[C@@H]2CC[N@@H+](C)C2)N1 307721267 673922627 /nfs/dbraw/zinc/92/26/27/673922627.db2.gz QFLSFJYTTSBNKB-IUCAKERBSA-N 2 1 196.298 -0.125 20 0 ABADMP C[N@H+](CCO)[C@H](C[NH3+])C1CC1 126743207 673956852 /nfs/dbraw/zinc/95/68/52/673956852.db2.gz HUOXYRYEXWOJMR-MRVPVSSYSA-N 2 1 158.245 -0.352 20 0 ABADMP C[N@@H+](CCO)[C@H](C[NH3+])C1CC1 126743207 673956855 /nfs/dbraw/zinc/95/68/55/673956855.db2.gz HUOXYRYEXWOJMR-MRVPVSSYSA-N 2 1 158.245 -0.352 20 0 ABADMP C[N@H+](CCO)[C@@H](C[NH3+])C1CC1 126742989 673957106 /nfs/dbraw/zinc/95/71/06/673957106.db2.gz HUOXYRYEXWOJMR-QMMMGPOBSA-N 2 1 158.245 -0.352 20 0 ABADMP C[N@@H+](CCO)[C@@H](C[NH3+])C1CC1 126742989 673957108 /nfs/dbraw/zinc/95/71/08/673957108.db2.gz HUOXYRYEXWOJMR-QMMMGPOBSA-N 2 1 158.245 -0.352 20 0 ABADMP C[C@@H]1CC[N@@H+](CCO)C[C@@H]1C[NH3+] 163806715 673965799 /nfs/dbraw/zinc/96/57/99/673965799.db2.gz VIDNVQGHFOOHHX-BDAKNGLRSA-N 2 1 172.272 -0.105 20 0 ABADMP C[C@H]1CC[N@@H+](CCO)C[C@@H]1C[NH3+] 163806818 673966021 /nfs/dbraw/zinc/96/60/21/673966021.db2.gz VIDNVQGHFOOHHX-IUCAKERBSA-N 2 1 172.272 -0.105 20 0 ABADMP CC[C@H](C(N)=O)[N@H+]1CC[C@@H](CC[NH3+])C1 229258919 673971385 /nfs/dbraw/zinc/97/13/85/673971385.db2.gz AFOFIIQBKCZATC-RKDXNWHRSA-N 2 1 199.298 -0.079 20 0 ABADMP CC[C@@H](C(N)=O)[N@H+]1CC[C@@H](CC[NH3+])C1 229258931 673971495 /nfs/dbraw/zinc/97/14/95/673971495.db2.gz AFOFIIQBKCZATC-BDAKNGLRSA-N 2 1 199.298 -0.079 20 0 ABADMP C[C@@H](C(N)=O)[N@H+]1CC[C@@H](CC[NH3+])C1 229256987 673971498 /nfs/dbraw/zinc/97/14/98/673971498.db2.gz RINPXOQDWGANMF-JGVFFNPUSA-N 2 1 185.271 -0.469 20 0 ABADMP C[C@H](C(N)=O)[N@H+]1CC[C@@H](CC[NH3+])C1 229256977 673971764 /nfs/dbraw/zinc/97/17/64/673971764.db2.gz RINPXOQDWGANMF-HTQZYQBOSA-N 2 1 185.271 -0.469 20 0 ABADMP C[C@@H](C[NH3+])NC(=O)[C@@H]1CC[N@@H+](C)[C@@H]1C 834622958 673972924 /nfs/dbraw/zinc/97/29/24/673972924.db2.gz OKOHPSGWULOGCE-DJLDLDEBSA-N 2 1 199.298 -0.210 20 0 ABADMP CC[C@@H](C(N)=O)[N@H+]1C[C@@H](C)[C@H](C[NH3+])C1 708167310 673990948 /nfs/dbraw/zinc/99/09/48/673990948.db2.gz HOBSAENLZAVSEW-HLTSFMKQSA-N 2 1 199.298 -0.223 20 0 ABADMP C[C@H](O)C[N@H+]1C[C@@H](C)[C@H](C[NH3+])C1 708861291 673991613 /nfs/dbraw/zinc/99/16/13/673991613.db2.gz HGRUXTVTYDIFOZ-HRDYMLBCSA-N 2 1 172.272 -0.106 20 0 ABADMP C[C@@H]1C[N@@H+](CCO)C[C@H]1C[NH3+] 708864145 673991756 /nfs/dbraw/zinc/99/17/56/673991756.db2.gz WZLJCDOTXLFWHT-HTQZYQBOSA-N 2 1 158.245 -0.495 20 0 ABADMP C[N@H+](CCOC1CC1)C[C@H](O)C[NH3+] 711746332 674002631 /nfs/dbraw/zinc/00/26/31/674002631.db2.gz QEVKGUROCJYVOR-MRVPVSSYSA-N 2 1 188.271 -0.583 20 0 ABADMP C[N@@H+](CCOC1CC1)C[C@H](O)C[NH3+] 711746332 674002632 /nfs/dbraw/zinc/00/26/32/674002632.db2.gz QEVKGUROCJYVOR-MRVPVSSYSA-N 2 1 188.271 -0.583 20 0 ABADMP C[N@H+](CCOC1CC1)C[C@@H](O)C[NH3+] 711746333 674002884 /nfs/dbraw/zinc/00/28/84/674002884.db2.gz QEVKGUROCJYVOR-QMMMGPOBSA-N 2 1 188.271 -0.583 20 0 ABADMP C[N@@H+](CCOC1CC1)C[C@@H](O)C[NH3+] 711746333 674002886 /nfs/dbraw/zinc/00/28/86/674002886.db2.gz QEVKGUROCJYVOR-QMMMGPOBSA-N 2 1 188.271 -0.583 20 0 ABADMP C[N@@H+]1CC[C@@H]1CNC(N)=[NH2+] 712323083 674006143 /nfs/dbraw/zinc/00/61/43/674006143.db2.gz AGAZBDNPJDTQQU-RXMQYKEDSA-N 2 1 142.206 -0.826 20 0 ABADMP C[N@H+]1CC[C@@H]1CNC(N)=[NH2+] 712323083 674006144 /nfs/dbraw/zinc/00/61/44/674006144.db2.gz AGAZBDNPJDTQQU-RXMQYKEDSA-N 2 1 142.206 -0.826 20 0 ABADMP C[N@@H+]1CC[C@H]1CNC(N)=[NH2+] 712323084 674006368 /nfs/dbraw/zinc/00/63/68/674006368.db2.gz AGAZBDNPJDTQQU-YFKPBYRVSA-N 2 1 142.206 -0.826 20 0 ABADMP C[N@H+]1CC[C@H]1CNC(N)=[NH2+] 712323084 674006369 /nfs/dbraw/zinc/00/63/69/674006369.db2.gz AGAZBDNPJDTQQU-YFKPBYRVSA-N 2 1 142.206 -0.826 20 0 ABADMP C[C@H]1CCC[N@H+]1CCNC(=O)CC[NH3+] 831970329 674032769 /nfs/dbraw/zinc/03/27/69/674032769.db2.gz CYBAUMYULCMVAA-VIFPVBQESA-N 2 1 199.298 -0.064 20 0 ABADMP C[C@@H]1CCC[N@H+]1CCNC(=O)CC[NH3+] 831970328 674032852 /nfs/dbraw/zinc/03/28/52/674032852.db2.gz CYBAUMYULCMVAA-SECBINFHSA-N 2 1 199.298 -0.064 20 0 ABADMP C[C@@H]([NH3+])C(=O)NCC[N@H+]1CCC[C@H]1C 831970909 674032916 /nfs/dbraw/zinc/03/29/16/674032916.db2.gz NYZUKAJKHUNQGE-RKDXNWHRSA-N 2 1 199.298 -0.066 20 0 ABADMP C[C@H]1CCC[N@@H+]1CCNC(=O)[C@@H](C)[NH3+] 831970906 674032994 /nfs/dbraw/zinc/03/29/94/674032994.db2.gz NYZUKAJKHUNQGE-DTWKUNHWSA-N 2 1 199.298 -0.066 20 0 ABADMP C[NH2+]CC(=O)NCC[N@H+]1CCC[C@@H]1C 831970845 674033017 /nfs/dbraw/zinc/03/30/17/674033017.db2.gz NHOJKFDBJTVQMO-VIFPVBQESA-N 2 1 199.298 -0.194 20 0 ABADMP C[NH2+]CC(=O)NCC[N@H+]1CCC[C@H]1C 831970844 674033054 /nfs/dbraw/zinc/03/30/54/674033054.db2.gz NHOJKFDBJTVQMO-SECBINFHSA-N 2 1 199.298 -0.194 20 0 ABADMP C[C@H]([NH3+])C(=O)NCC[N@H+]1CCC[C@@H]1C 831970907 674033080 /nfs/dbraw/zinc/03/30/80/674033080.db2.gz NYZUKAJKHUNQGE-IUCAKERBSA-N 2 1 199.298 -0.066 20 0 ABADMP C[C@H]([NH3+])C(=O)NCC[N@H+]1CCC[C@H]1C 831970904 674032960 /nfs/dbraw/zinc/03/29/60/674032960.db2.gz NYZUKAJKHUNQGE-BDAKNGLRSA-N 2 1 199.298 -0.066 20 0 ABADMP C[N@H+]1CC[C@H](N[C@@H]2C[NH2+]CCOC2)C1 925488722 674038662 /nfs/dbraw/zinc/03/86/62/674038662.db2.gz VJAWOHFVLLMDAW-VHSXEESVSA-N 2 1 199.298 -0.732 20 0 ABADMP C[N@H+]1CC[C@@H](N[C@H]2C[NH2+]CCOC2)C1 925488723 674038998 /nfs/dbraw/zinc/03/89/98/674038998.db2.gz VJAWOHFVLLMDAW-ZJUUUORDSA-N 2 1 199.298 -0.732 20 0 ABADMP C[N@H+]1CC[C@@H](N[C@@H]2C[NH2+]CCOC2)C1 925488715 674039077 /nfs/dbraw/zinc/03/90/77/674039077.db2.gz VJAWOHFVLLMDAW-NXEZZACHSA-N 2 1 199.298 -0.732 20 0 ABADMP C[N@H+]1CC[C@H](N[C@H]2C[NH2+]CCOC2)C1 925488720 674039097 /nfs/dbraw/zinc/03/90/97/674039097.db2.gz VJAWOHFVLLMDAW-UWVGGRQHSA-N 2 1 199.298 -0.732 20 0 ABADMP C[C@@H](C(N)=O)[N@@H+]1CCC[C@@H](C[NH3+])C1 217556747 1169335972 /nfs/dbraw/zinc/33/59/72/1169335972.db2.gz VJHJJACGXMDQJG-YUMQZZPRSA-N 2 1 185.271 -0.469 20 0 ABADMP C[C@@H](C(N)=O)[N@H+]1CCC[C@@H](C[NH3+])C1 217556747 1169335979 /nfs/dbraw/zinc/33/59/79/1169335979.db2.gz VJHJJACGXMDQJG-YUMQZZPRSA-N 2 1 185.271 -0.469 20 0 ABADMP CN(CCO)CCC[N@@H+](C)CCO 221471237 1169353761 /nfs/dbraw/zinc/35/37/61/1169353761.db2.gz QCTASWFLJPJDAY-UHFFFAOYSA-N 2 1 190.287 -0.775 20 0 ABADMP C[NH+](CCO)CCC[N@H+](C)CCO 221471237 1169353768 /nfs/dbraw/zinc/35/37/68/1169353768.db2.gz QCTASWFLJPJDAY-UHFFFAOYSA-N 2 1 190.287 -0.775 20 0 ABADMP C[NH+](CCO)CCC[N@@H+](C)CCO 221471237 1169353773 /nfs/dbraw/zinc/35/37/73/1169353773.db2.gz QCTASWFLJPJDAY-UHFFFAOYSA-N 2 1 190.287 -0.775 20 0 ABADMP C[C@H](C(N)=O)[N@@H+]1CC[C@@H](C[NH3+])C1 224226379 1169364401 /nfs/dbraw/zinc/36/44/01/1169364401.db2.gz RWIFZCBNSOEDMM-RQJHMYQMSA-N 2 1 171.244 -0.859 20 0 ABADMP C[C@H](C(N)=O)[N@H+]1CC[C@@H](C[NH3+])C1 224226379 1169364407 /nfs/dbraw/zinc/36/44/07/1169364407.db2.gz RWIFZCBNSOEDMM-RQJHMYQMSA-N 2 1 171.244 -0.859 20 0 ABADMP C[C@@H](C(N)=O)[N@@H+]1CC[C@@H](C[NH3+])C1 224226333 1169364824 /nfs/dbraw/zinc/36/48/24/1169364824.db2.gz RWIFZCBNSOEDMM-BQBZGAKWSA-N 2 1 171.244 -0.859 20 0 ABADMP C[C@@H](C(N)=O)[N@H+]1CC[C@@H](C[NH3+])C1 224226333 1169364832 /nfs/dbraw/zinc/36/48/32/1169364832.db2.gz RWIFZCBNSOEDMM-BQBZGAKWSA-N 2 1 171.244 -0.859 20 0 ABADMP COC[C@@H](O)C[N@H+]1CC[C@@H](C[NH3+])C1 225485018 1169370492 /nfs/dbraw/zinc/37/04/92/1169370492.db2.gz LROGNNSIUOGBGR-IUCAKERBSA-N 2 1 188.271 -0.726 20 0 ABADMP COC[C@H](O)C[N@H+]1CC[C@@H](C[NH3+])C1 225485052 1169370633 /nfs/dbraw/zinc/37/06/33/1169370633.db2.gz LROGNNSIUOGBGR-DTWKUNHWSA-N 2 1 188.271 -0.726 20 0 ABADMP C[C@H](O)C[NH2+]C[C@](C)(O)C[NH+](C)C 227968727 1169381065 /nfs/dbraw/zinc/38/10/65/1169381065.db2.gz KIVDVNZPVSOGHA-IUCAKERBSA-N 2 1 190.287 -0.731 20 0 ABADMP C[C@@H](O)C[NH2+]C[C@@](C)(O)C[NH+](C)C 227968697 1169381169 /nfs/dbraw/zinc/38/11/69/1169381169.db2.gz KIVDVNZPVSOGHA-RKDXNWHRSA-N 2 1 190.287 -0.731 20 0 ABADMP C[C@@H](O)C[NH2+]C[C@](C)(O)C[NH+](C)C 227968716 1169382928 /nfs/dbraw/zinc/38/29/28/1169382928.db2.gz KIVDVNZPVSOGHA-BDAKNGLRSA-N 2 1 190.287 -0.731 20 0 ABADMP C[C@H](O)C[NH2+]C[C@@](C)(O)C[NH+](C)C 227968708 1169383219 /nfs/dbraw/zinc/38/32/19/1169383219.db2.gz KIVDVNZPVSOGHA-DTWKUNHWSA-N 2 1 190.287 -0.731 20 0 ABADMP CNC(=O)CC[N@H+]1C[C@@H]([NH3+])[C@H](C)C1 300048691 1169458678 /nfs/dbraw/zinc/45/86/78/1169458678.db2.gz LVHQMSYUOZGKID-HTQZYQBOSA-N 2 1 185.271 -0.599 20 0 ABADMP CNC(=O)CC[N@@H+]1C[C@@H]([NH3+])[C@H](C)C1 300048691 1169458686 /nfs/dbraw/zinc/45/86/86/1169458686.db2.gz LVHQMSYUOZGKID-HTQZYQBOSA-N 2 1 185.271 -0.599 20 0 ABADMP CO[C@@H](C)C[N@@H+](C)CCOCC[NH3+] 300932497 1169463987 /nfs/dbraw/zinc/46/39/87/1169463987.db2.gz BUFPILLWXXHFRP-VIFPVBQESA-N 2 1 190.287 -0.072 20 0 ABADMP CO[C@H](C)C[N@@H+](C)CCOCC[NH3+] 300932496 1169463992 /nfs/dbraw/zinc/46/39/92/1169463992.db2.gz BUFPILLWXXHFRP-SECBINFHSA-N 2 1 190.287 -0.072 20 0 ABADMP [NH3+]C1CC[NH+](CCn2cncn2)CC1 306276711 1169470424 /nfs/dbraw/zinc/47/04/24/1169470424.db2.gz MDJMGVVUHPTUMR-UHFFFAOYSA-N 2 1 195.270 -0.299 20 0 ABADMP C[C@@H]1C[N@H+](C[C@H]2CNC(=O)C2)C[C@H]1[NH3+] 306898910 1169490685 /nfs/dbraw/zinc/49/06/85/1169490685.db2.gz YMRCRINIZSNTQQ-IWSPIJDZSA-N 2 1 197.282 -0.599 20 0 ABADMP C[C@@H]1C[N@@H+](C[C@H]2CNC(=O)C2)C[C@H]1[NH3+] 306898910 1169490690 /nfs/dbraw/zinc/49/06/90/1169490690.db2.gz YMRCRINIZSNTQQ-IWSPIJDZSA-N 2 1 197.282 -0.599 20 0 ABADMP C[C@@H]1C[N@H+](C[C@@H]2CNC(=O)C2)C[C@H]1[NH3+] 306898909 1169491840 /nfs/dbraw/zinc/49/18/40/1169491840.db2.gz YMRCRINIZSNTQQ-HRDYMLBCSA-N 2 1 197.282 -0.599 20 0 ABADMP C[C@@H]1C[N@@H+](C[C@@H]2CNC(=O)C2)C[C@H]1[NH3+] 306898909 1169491855 /nfs/dbraw/zinc/49/18/55/1169491855.db2.gz YMRCRINIZSNTQQ-HRDYMLBCSA-N 2 1 197.282 -0.599 20 0 ABADMP OCCC[N@H+]1C[C@H]2CC[NH2+]C[C@H]2C1 307027653 1169498151 /nfs/dbraw/zinc/49/81/51/1169498151.db2.gz LXPPRILXLCVYFL-ZJUUUORDSA-N 2 1 184.283 -0.090 20 0 ABADMP [NH3+]CC[NH2+][C@@H]1CCNC(=O)CC1 307371695 1169516501 /nfs/dbraw/zinc/51/65/01/1169516501.db2.gz QIFSAMMQQKGPSE-ZETCQYMHSA-N 2 1 171.244 -0.797 20 0 ABADMP [NH3+]CC[NH2+][C@H]1CCNC(=O)CC1 307371694 1169518147 /nfs/dbraw/zinc/51/81/47/1169518147.db2.gz QIFSAMMQQKGPSE-SSDOTTSWSA-N 2 1 171.244 -0.797 20 0 ABADMP C[NH2+]CCC[N@H+](C)[C@@H]1COC[C@H]1O 308188604 1169545517 /nfs/dbraw/zinc/54/55/17/1169545517.db2.gz LTGFKDTUNSJUHN-RKDXNWHRSA-N 2 1 188.271 -0.713 20 0 ABADMP C[NH2+]CCC[N@@H+](C)[C@@H]1COC[C@H]1O 308188604 1169545521 /nfs/dbraw/zinc/54/55/21/1169545521.db2.gz LTGFKDTUNSJUHN-RKDXNWHRSA-N 2 1 188.271 -0.713 20 0 ABADMP C[N@@H+](CCc1cn[nH]c1)C[C@@H](O)C[NH3+] 379580360 1169589066 /nfs/dbraw/zinc/58/90/66/1169589066.db2.gz YTAIWWLQOKSLQA-VIFPVBQESA-N 2 1 198.270 -0.796 20 0 ABADMP [NH3+]C[C@H]1CC[N@@H+](CCn2cncn2)C1 379590010 1169589967 /nfs/dbraw/zinc/58/99/67/1169589967.db2.gz VWDRHAYUJKWRFC-SECBINFHSA-N 2 1 195.270 -0.441 20 0 ABADMP C[N@@H+](CCc1cn[nH]c1)C[C@H](O)C[NH3+] 379580353 1169590111 /nfs/dbraw/zinc/59/01/11/1169590111.db2.gz YTAIWWLQOKSLQA-SECBINFHSA-N 2 1 198.270 -0.796 20 0 ABADMP [NH3+]C[C@@H]1CC[N@@H+](CCn2cncn2)C1 379590011 1169590279 /nfs/dbraw/zinc/59/02/79/1169590279.db2.gz VWDRHAYUJKWRFC-VIFPVBQESA-N 2 1 195.270 -0.441 20 0 ABADMP [NH3+]CCOCCN1CCC([NH3+])CC1 379632717 1169592137 /nfs/dbraw/zinc/59/21/37/1169592137.db2.gz PEHXRMKJLUOKFF-UHFFFAOYSA-N 2 1 187.287 -0.615 20 0 ABADMP C[N@@H+](CCC(N)=O)C[C@H]1CC[C@@H]([NH3+])C1 381989558 1169600099 /nfs/dbraw/zinc/60/00/99/1169600099.db2.gz POVVPPPQMUVFIT-DTWKUNHWSA-N 2 1 199.298 -0.079 20 0 ABADMP C[NH2+]CCC[N@@H+](CCO)CCCO 385582908 1169610147 /nfs/dbraw/zinc/61/01/47/1169610147.db2.gz YKHFNEOZMHRXLC-UHFFFAOYSA-N 2 1 190.287 -0.727 20 0 ABADMP CC[C@](C)(O)C[N@@H+](C)C[C@@H](O)C[NH3+] 388317251 1169621604 /nfs/dbraw/zinc/62/16/04/1169621604.db2.gz VQIFRYXSFCRMDB-IUCAKERBSA-N 2 1 190.287 -0.601 20 0 ABADMP CC[C@@](C)(O)C[N@@H+](C)C[C@@H](O)C[NH3+] 388317248 1169621887 /nfs/dbraw/zinc/62/18/87/1169621887.db2.gz VQIFRYXSFCRMDB-DTWKUNHWSA-N 2 1 190.287 -0.601 20 0 ABADMP CC[C@@](C)(O)C[N@@H+](C)C[C@H](O)C[NH3+] 388317253 1169622341 /nfs/dbraw/zinc/62/23/41/1169622341.db2.gz VQIFRYXSFCRMDB-RKDXNWHRSA-N 2 1 190.287 -0.601 20 0 ABADMP CC[C@](C)(O)C[N@@H+](C)C[C@H](O)C[NH3+] 388317247 1169623118 /nfs/dbraw/zinc/62/31/18/1169623118.db2.gz VQIFRYXSFCRMDB-BDAKNGLRSA-N 2 1 190.287 -0.601 20 0 ABADMP C[NH2+]Cc1nc(C[C@H](C)[NH2+]C)no1 389224401 1169635885 /nfs/dbraw/zinc/63/58/85/1169635885.db2.gz PENMLTGNLOQENB-LURJTMIESA-N 2 1 184.243 -0.061 20 0 ABADMP C[NH2+]Cc1nc(C[C@@H](C)[NH2+]C)no1 389224402 1169635947 /nfs/dbraw/zinc/63/59/47/1169635947.db2.gz PENMLTGNLOQENB-ZCFIWIBFSA-N 2 1 184.243 -0.061 20 0 ABADMP CC[N@H+](CC(N)=O)C[C@H]1CC[C@@H]([NH3+])C1 389286447 1169637800 /nfs/dbraw/zinc/63/78/00/1169637800.db2.gz VYOUFQFTPYFIQY-DTWKUNHWSA-N 2 1 199.298 -0.079 20 0 ABADMP C[C@H](C[NH3+])C[NH2+]Cc1cnnn1C 394989207 1169652388 /nfs/dbraw/zinc/65/23/88/1169652388.db2.gz LWLYXNVJDUCMEY-SSDOTTSWSA-N 2 1 183.259 -0.501 20 0 ABADMP C[C@H](O)[C@H](C)[NH2+]C[C@H](O)C[NH+](C)C 395721669 1169652403 /nfs/dbraw/zinc/65/24/03/1169652403.db2.gz PLIIARWZOSIUQP-CIUDSAMLSA-N 2 1 190.287 -0.732 20 0 ABADMP C[C@H](O)[C@H](C)[NH2+]C[C@@H](O)C[NH+](C)C 395721680 1169652567 /nfs/dbraw/zinc/65/25/67/1169652567.db2.gz PLIIARWZOSIUQP-XHNCKOQMSA-N 2 1 190.287 -0.732 20 0 ABADMP C[C@H](O)[C@@H](C)[NH2+]C[C@H](O)C[NH+](C)C 395721678 1169653313 /nfs/dbraw/zinc/65/33/13/1169653313.db2.gz PLIIARWZOSIUQP-VGMNWLOBSA-N 2 1 190.287 -0.732 20 0 ABADMP C[C@H](O)[C@@H](C)[NH2+]C[C@@H](O)C[NH+](C)C 395721671 1169653487 /nfs/dbraw/zinc/65/34/87/1169653487.db2.gz PLIIARWZOSIUQP-HRDYMLBCSA-N 2 1 190.287 -0.732 20 0 ABADMP C[C@@H](C[NH3+])C[NH2+]Cc1cnnn1C 394989213 1169653511 /nfs/dbraw/zinc/65/35/11/1169653511.db2.gz LWLYXNVJDUCMEY-ZETCQYMHSA-N 2 1 183.259 -0.501 20 0 ABADMP C[NH2+]CCC[N@@H+]1C[C@@H](O)[C@H](OC)C1 396019653 1169657294 /nfs/dbraw/zinc/65/72/94/1169657294.db2.gz SERSJSUOPZXLFW-RKDXNWHRSA-N 2 1 188.271 -0.713 20 0 ABADMP C[NH2+]CCC[N@H+]1C[C@@H](O)[C@H](OC)C1 396019653 1169657303 /nfs/dbraw/zinc/65/73/03/1169657303.db2.gz SERSJSUOPZXLFW-RKDXNWHRSA-N 2 1 188.271 -0.713 20 0 ABADMP C[C@@H]1C[N@@H+](C2CC2)CCN1C(=O)C[NH3+] 402624516 1169678236 /nfs/dbraw/zinc/67/82/36/1169678236.db2.gz ARHQYFMAHQPOIW-MRVPVSSYSA-N 2 1 197.282 -0.360 20 0 ABADMP C[C@@H]1C[N@H+](C2CC2)CCN1C(=O)C[NH3+] 402624516 1169678241 /nfs/dbraw/zinc/67/82/41/1169678241.db2.gz ARHQYFMAHQPOIW-MRVPVSSYSA-N 2 1 197.282 -0.360 20 0 ABADMP C[C@H]1C[N@@H+](C2CC2)CCN1C(=O)C[NH3+] 402624519 1169678646 /nfs/dbraw/zinc/67/86/46/1169678646.db2.gz ARHQYFMAHQPOIW-QMMMGPOBSA-N 2 1 197.282 -0.360 20 0 ABADMP C[C@H]1C[N@H+](C2CC2)CCN1C(=O)C[NH3+] 402624519 1169678651 /nfs/dbraw/zinc/67/86/51/1169678651.db2.gz ARHQYFMAHQPOIW-QMMMGPOBSA-N 2 1 197.282 -0.360 20 0 ABADMP C[C@H](O)C[NH2+]CCc1c[nH+]cn1C 401660534 1169679477 /nfs/dbraw/zinc/67/94/77/1169679477.db2.gz DEENLADUYIHAPM-QMMMGPOBSA-N 2 1 183.255 -0.067 20 0 ABADMP Cn1c[nH+]cc1CC[NH2+]CCC(N)=O 401868866 1169679357 /nfs/dbraw/zinc/67/93/57/1169679357.db2.gz JKSSJZYZABZIIL-UHFFFAOYSA-N 2 1 196.254 -0.572 20 0 ABADMP C[C@@H](O)C[NH2+]CCc1c[nH+]cn1C 401660532 1169679683 /nfs/dbraw/zinc/67/96/83/1169679683.db2.gz DEENLADUYIHAPM-MRVPVSSYSA-N 2 1 183.255 -0.067 20 0 ABADMP C[C@@H]1[C@@H](NC(=O)CC[NH3+])CC[N@H+]1C 719402483 1169753736 /nfs/dbraw/zinc/75/37/36/1169753736.db2.gz DDFUSGVZYOHCAS-SFYZADRCSA-N 2 1 185.271 -0.456 20 0 ABADMP C[C@H]1[C@H](NC(=O)CC[NH3+])CC[N@H+]1C 719402481 1169755037 /nfs/dbraw/zinc/75/50/37/1169755037.db2.gz DDFUSGVZYOHCAS-JGVFFNPUSA-N 2 1 185.271 -0.456 20 0 ABADMP C[C@@H]1[C@H](NC(=O)CC[NH3+])CC[N@H+]1C 719402479 1169755153 /nfs/dbraw/zinc/75/51/53/1169755153.db2.gz DDFUSGVZYOHCAS-HTQZYQBOSA-N 2 1 185.271 -0.456 20 0 ABADMP C[C@H]1[C@@H](NC(=O)CC[NH3+])CC[N@H+]1C 719402486 1169755726 /nfs/dbraw/zinc/75/57/26/1169755726.db2.gz DDFUSGVZYOHCAS-YUMQZZPRSA-N 2 1 185.271 -0.456 20 0 ABADMP Nc1cc(NCC[NH3+])nc(N)[nH+]1 204509096 566278910 /nfs/dbraw/zinc/27/89/10/566278910.db2.gz WIMRTITUYOBFTE-UHFFFAOYSA-N 2 1 168.204 -0.988 20 0 ABADMP [NH3+]CC1CC([NH2+][C@H]2CC[NH2+]C2)C1 1262487748 1170130457 /nfs/dbraw/zinc/13/04/57/1170130457.db2.gz DKNIZFYOSKESPX-MGURRDGZSA-N 3 1 169.272 -0.325 20 0 ABADMP CC1(C)CC[N@@H+](CCNC(=O)C[NH3+])C1 1263247606 1170141204 /nfs/dbraw/zinc/14/12/04/1170141204.db2.gz CKQYTROXAFGPKT-UHFFFAOYSA-N 2 1 199.298 -0.207 20 0 ABADMP CNC(=[NH2+])N[C@H]1CCn2cc[nH+]c2C1 1330021923 1170273529 /nfs/dbraw/zinc/27/35/29/1170273529.db2.gz CXGZQBYDBLZFTA-ZETCQYMHSA-N 2 1 193.254 -0.058 20 0 ABADMP CNC(=[NH2+])N[C@@H]1CCn2cc[nH+]c2C1 1330021922 1170273641 /nfs/dbraw/zinc/27/36/41/1170273641.db2.gz CXGZQBYDBLZFTA-SSDOTTSWSA-N 2 1 193.254 -0.058 20 0 ABADMP O=CN1CCC([NH2+][C@@H]2CC[NH2+]C2)CC1 1331849807 1170294904 /nfs/dbraw/zinc/29/49/04/1170294904.db2.gz KDOSWFGSZHSPBU-SNVBAGLBSA-N 2 1 197.282 -0.441 20 0 ABADMP [NH3+]C1CC[NH+]([C@H]2C[C@H]([NH3+])C[C@@H]2O)CC1 1332335642 1170303771 /nfs/dbraw/zinc/30/37/71/1170303771.db2.gz YPIXSFMCKYZHEY-GUBZILKMSA-N 3 1 199.298 -0.740 20 0 ABADMP [NH3+]CCCCN[C@H]1C[NH2+]CCOC1 1333595432 1170328341 /nfs/dbraw/zinc/32/83/41/1170328341.db2.gz FNWZHJGIBXLRFM-VIFPVBQESA-N 2 1 187.287 -0.697 20 0 ABADMP [NH3+]CCCCN[C@@H]1C[NH2+]CCOC1 1333595426 1170329059 /nfs/dbraw/zinc/32/90/59/1170329059.db2.gz FNWZHJGIBXLRFM-SECBINFHSA-N 2 1 187.287 -0.697 20 0 ABADMP [NH3+]CC1CC([NH2+][C@@H]2CC[NH2+]C2)C1 1334774070 1170343109 /nfs/dbraw/zinc/34/31/09/1170343109.db2.gz DKNIZFYOSKESPX-QJAFJHJLSA-N 3 1 169.272 -0.325 20 0 ABADMP C[NH2+]CCNC1CC(C[NH3+])C1 1335289247 1170354486 /nfs/dbraw/zinc/35/44/86/1170354486.db2.gz LNDBXBQEXKTNGL-UHFFFAOYSA-N 2 1 157.261 -0.467 20 0 ABADMP NOCCC[NH2+]C[C@@H]([NH3+])CC(F)F 1336285219 1170367637 /nfs/dbraw/zinc/36/76/37/1170367637.db2.gz JKUTXOYSIUEMCS-LURJTMIESA-N 2 1 197.229 -0.161 20 0 ABADMP NOCCC[NH2+]C[C@H]([NH3+])CC(F)F 1336285222 1170368541 /nfs/dbraw/zinc/36/85/41/1170368541.db2.gz JKUTXOYSIUEMCS-ZCFIWIBFSA-N 2 1 197.229 -0.161 20 0 ABADMP [NH3+]CC1CC([NH2+]CC2([NH3+])CC2)C1 1336285082 1170368906 /nfs/dbraw/zinc/36/89/06/1170368906.db2.gz HRESJGSNRHHXEM-UHFFFAOYSA-N 3 1 169.272 -0.195 20 0 ABADMP C[C@H](C[NH3+])[NH2+]C1CC(C[NH3+])C1 1336287221 1170369261 /nfs/dbraw/zinc/36/92/61/1170369261.db2.gz YCYFIPJUDCWNOP-JECWYVHBSA-N 3 1 157.261 -0.340 20 0 ABADMP CC(C)[N@@H+](C)CC(=O)NCC1([NH3+])CC1 1342063590 1170443910 /nfs/dbraw/zinc/44/39/10/1170443910.db2.gz VBWKABDWEFHMJX-UHFFFAOYSA-N 2 1 199.298 -0.066 20 0 ABADMP NC(=[NH2+])N[C@@H]1CCn2cc[nH+]c2C1 1349912408 1170516292 /nfs/dbraw/zinc/51/62/92/1170516292.db2.gz XFBNUKSHNAXXEN-ZCFIWIBFSA-N 2 1 179.227 -0.319 20 0 ABADMP NC(=[NH2+])N[C@H]1CCn2cc[nH+]c2C1 1349912382 1170516416 /nfs/dbraw/zinc/51/64/16/1170516416.db2.gz XFBNUKSHNAXXEN-LURJTMIESA-N 2 1 179.227 -0.319 20 0 ABADMP C[C@@H](C[NH3+])[NH2+]C1CC(C[NH3+])C1 1356083694 1170556460 /nfs/dbraw/zinc/55/64/60/1170556460.db2.gz YCYFIPJUDCWNOP-KKMMWDRVSA-N 3 1 157.261 -0.340 20 0 ABADMP CCC[N@@H+](C)CC(=O)NCC1([NH3+])CC1 1523360170 1170630578 /nfs/dbraw/zinc/63/05/78/1170630578.db2.gz NBPQBMQJUHMDOU-UHFFFAOYSA-N 2 1 199.298 -0.064 20 0 ABADMP C[C@H](Cn1cncn1)[NH2+]CC[NH3+] 1573550756 1170676382 /nfs/dbraw/zinc/67/63/82/1170676382.db2.gz NRLBEYNJCXBZQP-SSDOTTSWSA-N 2 1 169.232 -0.785 20 0 ABADMP C[C@@H](Cn1cncn1)[NH2+]CC[NH3+] 1573550776 1170676402 /nfs/dbraw/zinc/67/64/02/1170676402.db2.gz NRLBEYNJCXBZQP-ZETCQYMHSA-N 2 1 169.232 -0.785 20 0 ABADMP CC[N@@H+](C)[C@H]1CCN(C(=O)[C@H](C)[NH3+])C1 1573769830 1170676597 /nfs/dbraw/zinc/67/65/97/1170676597.db2.gz IBQNGKARITWRHI-IUCAKERBSA-N 2 1 199.298 -0.114 20 0 ABADMP CCC(=O)N1CCC([NH2+]CC[NH3+])CC1 1573659809 1170677465 /nfs/dbraw/zinc/67/74/65/1170677465.db2.gz HHAKTROGBSXHNB-UHFFFAOYSA-N 2 1 199.298 -0.064 20 0 ABADMP C[N@@H+](CCCCNC(=O)C[NH3+])C1CC1 1573870681 1170677529 /nfs/dbraw/zinc/67/75/29/1170677529.db2.gz OZTDCXOJQUPIMZ-UHFFFAOYSA-N 2 1 199.298 -0.064 20 0 ABADMP CC[N@@H+](C)[C@@H]1CCN(C(=O)[C@H](C)[NH3+])C1 1573769829 1170677566 /nfs/dbraw/zinc/67/75/66/1170677566.db2.gz IBQNGKARITWRHI-DTWKUNHWSA-N 2 1 199.298 -0.114 20 0 ABADMP C[C@H]1[C@H](C)[N@H+](C)CCN1C(=O)C[NH3+] 1574074441 1170678553 /nfs/dbraw/zinc/67/85/53/1170678553.db2.gz USOTWEICQHYMOB-YUMQZZPRSA-N 2 1 185.271 -0.504 20 0 ABADMP C[C@H]1[C@H](C)[N@@H+](C)CCN1C(=O)C[NH3+] 1574074441 1170678556 /nfs/dbraw/zinc/67/85/56/1170678556.db2.gz USOTWEICQHYMOB-YUMQZZPRSA-N 2 1 185.271 -0.504 20 0 ABADMP C[C@H]1[C@@H](C)N(C(=O)C[NH3+])CC[N@H+]1C 1574074439 1170678884 /nfs/dbraw/zinc/67/88/84/1170678884.db2.gz USOTWEICQHYMOB-JGVFFNPUSA-N 2 1 185.271 -0.504 20 0 ABADMP C[C@H]1[C@@H](C)N(C(=O)C[NH3+])CC[N@@H+]1C 1574074439 1170678886 /nfs/dbraw/zinc/67/88/86/1170678886.db2.gz USOTWEICQHYMOB-JGVFFNPUSA-N 2 1 185.271 -0.504 20 0 ABADMP C[C@@H]1[C@@H](C)[N@H+](C)CCN1C(=O)C[NH3+] 1574074438 1170678900 /nfs/dbraw/zinc/67/89/00/1170678900.db2.gz USOTWEICQHYMOB-HTQZYQBOSA-N 2 1 185.271 -0.504 20 0 ABADMP C[C@@H]1[C@@H](C)[N@@H+](C)CCN1C(=O)C[NH3+] 1574074438 1170678903 /nfs/dbraw/zinc/67/89/03/1170678903.db2.gz USOTWEICQHYMOB-HTQZYQBOSA-N 2 1 185.271 -0.504 20 0 ABADMP C1C[C@@H]([NH2+][C@@H]2C[C@@H]3COC[C@@H]32)C[NH2+]1 1574816536 1170684950 /nfs/dbraw/zinc/68/49/50/1170684950.db2.gz IJIPEQDHWVPFCM-DOLQZWNJSA-N 2 1 182.267 -0.027 20 0 ABADMP CC[C@H]1C[N@H+](C)CCN1C(=O)[C@H](C)[NH3+] 1574075742 1170680011 /nfs/dbraw/zinc/68/00/11/1170680011.db2.gz KVNZYBDGDZZQEG-IUCAKERBSA-N 2 1 199.298 -0.114 20 0 ABADMP CC[C@H]1C[N@@H+](C)CCN1C(=O)[C@H](C)[NH3+] 1574075742 1170680013 /nfs/dbraw/zinc/68/00/13/1170680013.db2.gz KVNZYBDGDZZQEG-IUCAKERBSA-N 2 1 199.298 -0.114 20 0 ABADMP CC[C@@H]1C[N@H+](C)CCN1C(=O)[C@H](C)[NH3+] 1574075739 1170680071 /nfs/dbraw/zinc/68/00/71/1170680071.db2.gz KVNZYBDGDZZQEG-DTWKUNHWSA-N 2 1 199.298 -0.114 20 0 ABADMP CC[C@@H]1C[N@@H+](C)CCN1C(=O)[C@H](C)[NH3+] 1574075739 1170680072 /nfs/dbraw/zinc/68/00/72/1170680072.db2.gz KVNZYBDGDZZQEG-DTWKUNHWSA-N 2 1 199.298 -0.114 20 0 ABADMP C[C@H]1[C@@H](C)[N@H+](C)CCN1C(=O)C[NH3+] 1574074440 1170680354 /nfs/dbraw/zinc/68/03/54/1170680354.db2.gz USOTWEICQHYMOB-SFYZADRCSA-N 2 1 185.271 -0.504 20 0 ABADMP C[C@H]1[C@@H](C)[N@@H+](C)CCN1C(=O)C[NH3+] 1574074440 1170680356 /nfs/dbraw/zinc/68/03/56/1170680356.db2.gz USOTWEICQHYMOB-SFYZADRCSA-N 2 1 185.271 -0.504 20 0 ABADMP CC[N@@H+]1CCN(C(=O)[C@H](C)[NH3+])[C@@H](C)C1 1574076724 1170681151 /nfs/dbraw/zinc/68/11/51/1170681151.db2.gz VIJPZPPBSOUBPB-IUCAKERBSA-N 2 1 199.298 -0.114 20 0 ABADMP CC[N@H+]1CCN(C(=O)[C@H](C)[NH3+])[C@@H](C)C1 1574076724 1170681153 /nfs/dbraw/zinc/68/11/53/1170681153.db2.gz VIJPZPPBSOUBPB-IUCAKERBSA-N 2 1 199.298 -0.114 20 0 ABADMP CC[N@@H+]1CCN(C(=O)[C@H](C)[NH3+])[C@H](C)C1 1574076723 1170681360 /nfs/dbraw/zinc/68/13/60/1170681360.db2.gz VIJPZPPBSOUBPB-BDAKNGLRSA-N 2 1 199.298 -0.114 20 0 ABADMP CC[N@H+]1CCN(C(=O)[C@H](C)[NH3+])[C@H](C)C1 1574076723 1170681361 /nfs/dbraw/zinc/68/13/61/1170681361.db2.gz VIJPZPPBSOUBPB-BDAKNGLRSA-N 2 1 199.298 -0.114 20 0 ABADMP [NH3+]CC[NH2+][C@H]1C[C@@H]2COC[C@@H]21 1574279689 1170682186 /nfs/dbraw/zinc/68/21/86/1170682186.db2.gz JCCKBTHVIKHIMJ-CSMHCCOUSA-N 2 1 156.229 -0.430 20 0 ABADMP C1C[C@@H](C[NH2+][C@H]2C[C@@H]3COC[C@@H]32)[NH2+]1 1574775036 1170682240 /nfs/dbraw/zinc/68/22/40/1170682240.db2.gz VHZMNXAHVUWUPP-KATARQTJSA-N 2 1 182.267 -0.027 20 0 ABADMP C1C[C@@H](C[NH2+][C@@H]2C[C@@H]3COC[C@@H]32)[NH2+]1 1574775037 1170682448 /nfs/dbraw/zinc/68/24/48/1170682448.db2.gz VHZMNXAHVUWUPP-XFWSIPNHSA-N 2 1 182.267 -0.027 20 0 ABADMP [NH3+]CC[NH2+][C@@H]1C[C@@H]2COC[C@@H]21 1574279691 1170683519 /nfs/dbraw/zinc/68/35/19/1170683519.db2.gz JCCKBTHVIKHIMJ-GJMOJQLCSA-N 2 1 156.229 -0.430 20 0 ABADMP C1C[C@H](C[NH2+][C@@H]2C[C@@H]3COC[C@@H]32)[NH2+]1 1574775034 1170683657 /nfs/dbraw/zinc/68/36/57/1170683657.db2.gz VHZMNXAHVUWUPP-DOLQZWNJSA-N 2 1 182.267 -0.027 20 0 ABADMP C1C[C@H](C[NH2+][C@H]2C[C@@H]3COC[C@@H]32)[NH2+]1 1574775035 1170683676 /nfs/dbraw/zinc/68/36/76/1170683676.db2.gz VHZMNXAHVUWUPP-IMSYWVGJSA-N 2 1 182.267 -0.027 20 0 ABADMP C1C[C@H]([NH2+][C@H]2C[C@@H]3COC[C@@H]32)C[NH2+]1 1574816538 1170684582 /nfs/dbraw/zinc/68/45/82/1170684582.db2.gz IJIPEQDHWVPFCM-KATARQTJSA-N 2 1 182.267 -0.027 20 0 ABADMP C1C[C@@H]([NH2+][C@H]2C[C@@H]3COC[C@@H]32)C[NH2+]1 1574816537 1170684712 /nfs/dbraw/zinc/68/47/12/1170684712.db2.gz IJIPEQDHWVPFCM-IMSYWVGJSA-N 2 1 182.267 -0.027 20 0 ABADMP C1COCC([NH2+][C@H]2[C@@H]3C[NH2+]C[C@@H]32)CO1 1574817262 1170685002 /nfs/dbraw/zinc/68/50/02/1170685002.db2.gz WAXRSYSXDGPSTP-MYJAWHEDSA-N 2 1 198.266 -0.791 20 0 ABADMP C1C[C@H]([NH2+][C@@H]2C[C@@H]3COC[C@@H]32)C[NH2+]1 1574816539 1170686569 /nfs/dbraw/zinc/68/65/69/1170686569.db2.gz IJIPEQDHWVPFCM-XFWSIPNHSA-N 2 1 182.267 -0.027 20 0 ABADMP CC(C)(C[NH3+])[NH2+][C@H]1CCCNC(=O)C1 1575317898 1170687382 /nfs/dbraw/zinc/68/73/82/1170687382.db2.gz LFIPXZXNWGBNEP-QMMMGPOBSA-N 2 1 199.298 -0.018 20 0 ABADMP CC(C)(C[NH3+])[NH2+][C@@H]1CCCNC(=O)C1 1575317897 1170687901 /nfs/dbraw/zinc/68/79/01/1170687901.db2.gz LFIPXZXNWGBNEP-MRVPVSSYSA-N 2 1 199.298 -0.018 20 0 ABADMP C[C@@H](C(N)=O)[N@@H+]1C[C@H]2CC[NH2+]C[C@H]2C1 1575081000 1170688422 /nfs/dbraw/zinc/68/84/22/1170688422.db2.gz FMVIWEJDJRIFEH-YIZRAAEISA-N 2 1 197.282 -0.599 20 0 ABADMP C[C@@H](C(N)=O)[N@H+]1C[C@H]2CC[NH2+]C[C@H]2C1 1575081000 1170688426 /nfs/dbraw/zinc/68/84/26/1170688426.db2.gz FMVIWEJDJRIFEH-YIZRAAEISA-N 2 1 197.282 -0.599 20 0 ABADMP CC(C)([NH3+])C[N@@H+]1C[C@H]2COC(=O)[C@H]2C1 1575354229 1170689296 /nfs/dbraw/zinc/68/92/96/1170689296.db2.gz JPSNUVIQMSIBQN-YUMQZZPRSA-N 2 1 198.266 -0.172 20 0 ABADMP CC(C)([NH3+])C[N@H+]1C[C@H]2COC(=O)[C@H]2C1 1575354229 1170689302 /nfs/dbraw/zinc/68/93/02/1170689302.db2.gz JPSNUVIQMSIBQN-YUMQZZPRSA-N 2 1 198.266 -0.172 20 0 ABADMP C[C@H](CCO)[NH2+][C@@H]1C[NH2+]C[C@H]1C 1575966334 1170690012 /nfs/dbraw/zinc/69/00/12/1170690012.db2.gz GFLFHZPZJHMYOW-IWSPIJDZSA-N 2 1 172.272 -0.045 20 0 ABADMP C[C@@H](CCO)[NH2+][C@@H]1C[NH2+]C[C@H]1C 1575966327 1170690915 /nfs/dbraw/zinc/69/09/15/1170690915.db2.gz GFLFHZPZJHMYOW-HRDYMLBCSA-N 2 1 172.272 -0.045 20 0 ABADMP CC(C)[NH+]1CC(NC(=O)[C@H]2C[C@H]2[NH3+])C1 1575696733 1170692024 /nfs/dbraw/zinc/69/20/24/1170692024.db2.gz GHQFKOFABKXFDB-DTWKUNHWSA-N 2 1 197.282 -0.458 20 0 ABADMP C[C@H]([NH3+])C[N@@H+]1CC[C@@]2(CCOC2=O)C1 1576155815 1170692956 /nfs/dbraw/zinc/69/29/56/1170692956.db2.gz CWSNAWXEHFKUMK-WCBMZHEXSA-N 2 1 198.266 -0.027 20 0 ABADMP C[C@H]([NH3+])C[N@H+]1CC[C@@]2(CCOC2=O)C1 1576155815 1170692959 /nfs/dbraw/zinc/69/29/59/1170692959.db2.gz CWSNAWXEHFKUMK-WCBMZHEXSA-N 2 1 198.266 -0.027 20 0 ABADMP C[C@H]([NH3+])C[N@@H+]1CC[C@]2(CCOC2=O)C1 1576155817 1170693616 /nfs/dbraw/zinc/69/36/16/1170693616.db2.gz CWSNAWXEHFKUMK-WPRPVWTQSA-N 2 1 198.266 -0.027 20 0 ABADMP C[C@H]([NH3+])C[N@H+]1CC[C@]2(CCOC2=O)C1 1576155817 1170693619 /nfs/dbraw/zinc/69/36/19/1170693619.db2.gz CWSNAWXEHFKUMK-WPRPVWTQSA-N 2 1 198.266 -0.027 20 0 ABADMP C[C@@H]([NH3+])C[N@@H+]1CC[C@]2(CCOC2=O)C1 1576155813 1170693769 /nfs/dbraw/zinc/69/37/69/1170693769.db2.gz CWSNAWXEHFKUMK-SCZZXKLOSA-N 2 1 198.266 -0.027 20 0 ABADMP C[C@@H]([NH3+])C[N@H+]1CC[C@]2(CCOC2=O)C1 1576155813 1170693771 /nfs/dbraw/zinc/69/37/71/1170693771.db2.gz CWSNAWXEHFKUMK-SCZZXKLOSA-N 2 1 198.266 -0.027 20 0 ABADMP C[C@H]([NH3+])C(=O)N1C[C@H]2CC[N@@H+](C)[C@H]2C1 1576086429 1170693855 /nfs/dbraw/zinc/69/38/55/1170693855.db2.gz RZFPVAGRJVJLAQ-YIZRAAEISA-N 2 1 197.282 -0.504 20 0 ABADMP C[C@@H]([NH3+])C(=O)N1C[C@H]2CC[N@@H+](C)[C@H]2C1 1576086428 1170694332 /nfs/dbraw/zinc/69/43/32/1170694332.db2.gz RZFPVAGRJVJLAQ-HLTSFMKQSA-N 2 1 197.282 -0.504 20 0 ABADMP C[C@@H]([NH3+])C[N@@H+]1CC[C@@]2(CCOC2=O)C1 1576155811 1170694434 /nfs/dbraw/zinc/69/44/34/1170694434.db2.gz CWSNAWXEHFKUMK-PSASIEDQSA-N 2 1 198.266 -0.027 20 0 ABADMP C[C@@H]([NH3+])C[N@H+]1CC[C@@]2(CCOC2=O)C1 1576155811 1170694439 /nfs/dbraw/zinc/69/44/39/1170694439.db2.gz CWSNAWXEHFKUMK-PSASIEDQSA-N 2 1 198.266 -0.027 20 0 ABADMP C[C@H]([NH3+])C[NH+]1[C@H](CO)CC[C@H]1CO 1576157502 1170696615 /nfs/dbraw/zinc/69/66/15/1170696615.db2.gz RWHGQQSDARCVAU-CIUDSAMLSA-N 2 1 188.271 -0.849 20 0 ABADMP C[C@@H]([NH3+])C[NH+]1[C@H](CO)CC[C@H]1CO 1576157503 1170697884 /nfs/dbraw/zinc/69/78/84/1170697884.db2.gz RWHGQQSDARCVAU-VGMNWLOBSA-N 2 1 188.271 -0.849 20 0 ABADMP C[C@@H](O)CC[N@H+](C)[C@H]1[C@@H]2C[NH2+]C[C@@H]21 1576273436 1170698741 /nfs/dbraw/zinc/69/87/41/1170698741.db2.gz VMMIXQDYCXSQQJ-IMSYWVGJSA-N 2 1 184.283 -0.093 20 0 ABADMP C[C@@H](O)CC[N@@H+](C)[C@H]1[C@@H]2C[NH2+]C[C@@H]21 1576273436 1170698746 /nfs/dbraw/zinc/69/87/46/1170698746.db2.gz VMMIXQDYCXSQQJ-IMSYWVGJSA-N 2 1 184.283 -0.093 20 0 ABADMP C[C@H](O)[C@H](C)[N@@H+](C)[C@H]1[C@@H]2C[NH2+]C[C@@H]21 1576263976 1170699852 /nfs/dbraw/zinc/69/98/52/1170699852.db2.gz JDOOEHIAEVNIDD-RXKWGBCNSA-N 2 1 184.283 -0.095 20 0 ABADMP C[C@@H](O)C[N@@H+](C)[C@H]1[C@@H]2C[NH2+]C[C@@H]21 1576271775 1170700092 /nfs/dbraw/zinc/70/00/92/1170700092.db2.gz HNSMHXFONILWNM-HXFLIBJXSA-N 2 1 170.256 -0.483 20 0 ABADMP C[C@H](O)C[N@@H+](C)[C@H]1[C@@H]2C[NH2+]C[C@@H]21 1576271776 1170700238 /nfs/dbraw/zinc/70/02/38/1170700238.db2.gz HNSMHXFONILWNM-RBXMUDONSA-N 2 1 170.256 -0.483 20 0 ABADMP C[C@H](O)[C@@H](C)[N@@H+](C)[C@H]1[C@@H]2C[NH2+]C[C@@H]21 1576263974 1170700295 /nfs/dbraw/zinc/70/02/95/1170700295.db2.gz JDOOEHIAEVNIDD-KGDYZURWSA-N 2 1 184.283 -0.095 20 0 ABADMP C[C@H](O)CC[N@H+](C)[C@H]1[C@@H]2C[NH2+]C[C@@H]21 1576273433 1170700662 /nfs/dbraw/zinc/70/06/62/1170700662.db2.gz VMMIXQDYCXSQQJ-AXTSPUMRSA-N 2 1 184.283 -0.093 20 0 ABADMP C[C@H](O)CC[N@@H+](C)[C@H]1[C@@H]2C[NH2+]C[C@@H]21 1576273433 1170700664 /nfs/dbraw/zinc/70/06/64/1170700664.db2.gz VMMIXQDYCXSQQJ-AXTSPUMRSA-N 2 1 184.283 -0.093 20 0 ABADMP C[C@@H](O)C[N@H+]1C[C@H]2CC[NH2+]C[C@H]2C1 1576271571 1170701152 /nfs/dbraw/zinc/70/11/52/1170701152.db2.gz GZFMBZXDWNFWPH-BBBLOLIVSA-N 2 1 184.283 -0.092 20 0 ABADMP C[C@H]1[C@@H](NC(=O)[C@H]2C[C@H]2[NH3+])CC[N@H+]1C 1576578183 1170701786 /nfs/dbraw/zinc/70/17/86/1170701786.db2.gz DSDQTUYHWYOGBX-MAUMQABQSA-N 2 1 197.282 -0.458 20 0 ABADMP C[C@@H]1[C@H](NC(=O)[C@H]2C[C@H]2[NH3+])CC[N@H+]1C 1576578182 1170703580 /nfs/dbraw/zinc/70/35/80/1170703580.db2.gz DSDQTUYHWYOGBX-BZNPZCIMSA-N 2 1 197.282 -0.458 20 0 ABADMP C[C@@H]1[C@@H](NC(=O)[C@H]2C[C@H]2[NH3+])CC[N@H+]1C 1576578185 1170704083 /nfs/dbraw/zinc/70/40/83/1170704083.db2.gz DSDQTUYHWYOGBX-XAVMHZPKSA-N 2 1 197.282 -0.458 20 0 ABADMP C[C@H]1[C@H](NC(=O)[C@H]2C[C@H]2[NH3+])CC[N@H+]1C 1576578184 1170704461 /nfs/dbraw/zinc/70/44/61/1170704461.db2.gz DSDQTUYHWYOGBX-RBXMUDONSA-N 2 1 197.282 -0.458 20 0 ABADMP C[C@@H](C[NH3+])NC(=O)C[N@H+]1CC[C@@H](C)C1 1576729343 1170705719 /nfs/dbraw/zinc/70/57/19/1170705719.db2.gz LJANGQQZKKEEDU-BDAKNGLRSA-N 2 1 199.298 -0.208 20 0 ABADMP C[C@H]1CC[N@H+](CC(=O)N[C@@H](C)C[NH3+])C1 1576729344 1170705755 /nfs/dbraw/zinc/70/57/55/1170705755.db2.gz LJANGQQZKKEEDU-IUCAKERBSA-N 2 1 199.298 -0.208 20 0 ABADMP C[C@@H]1CN(C(=O)[C@H]2C[C@H]2[NH3+])CC[N@@H+]1C 1576785857 1170709036 /nfs/dbraw/zinc/70/90/36/1170709036.db2.gz IEVVRROOMUXYDU-HRDYMLBCSA-N 2 1 197.282 -0.504 20 0 ABADMP C[C@@H]1CN(C(=O)[C@H]2C[C@H]2[NH3+])CC[N@H+]1C 1576785857 1170709048 /nfs/dbraw/zinc/70/90/48/1170709048.db2.gz IEVVRROOMUXYDU-HRDYMLBCSA-N 2 1 197.282 -0.504 20 0 ABADMP C[C@H]1CN(C(=O)[C@H]2C[C@H]2[NH3+])CC[N@@H+]1C 1576785858 1170711168 /nfs/dbraw/zinc/71/11/68/1170711168.db2.gz IEVVRROOMUXYDU-XHNCKOQMSA-N 2 1 197.282 -0.504 20 0 ABADMP C[C@H]1CN(C(=O)[C@H]2C[C@H]2[NH3+])CC[N@H+]1C 1576785858 1170711172 /nfs/dbraw/zinc/71/11/72/1170711172.db2.gz IEVVRROOMUXYDU-XHNCKOQMSA-N 2 1 197.282 -0.504 20 0 ABADMP CC[N@@H+]1CC[C@H]1C(=O)NCC1C[NH2+]C1 1577767794 1170720073 /nfs/dbraw/zinc/72/00/73/1170720073.db2.gz PETGZKPCTVWFMA-VIFPVBQESA-N 2 1 197.282 -0.584 20 0 ABADMP CC[C@H]([NH3+])CNC(=O)[C@@H]1CC[N@@H+]1CC 1577119902 1170712281 /nfs/dbraw/zinc/71/22/81/1170712281.db2.gz QYXZOZQRYMKVPV-IUCAKERBSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[C@H]([NH3+])CNC(=O)[C@@H]1CC[N@H+]1CC 1577119902 1170712286 /nfs/dbraw/zinc/71/22/86/1170712286.db2.gz QYXZOZQRYMKVPV-IUCAKERBSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[C@@H](O)C[N@@H+](C)[C@H]1[C@@H]2C[NH2+]C[C@@H]21 1577182562 1170712789 /nfs/dbraw/zinc/71/27/89/1170712789.db2.gz PQURCTWIKNFGST-IMSYWVGJSA-N 2 1 184.283 -0.093 20 0 ABADMP CC[C@@H]([NH3+])C[NH2+]C1COCCOC1 1577124962 1170713131 /nfs/dbraw/zinc/71/31/31/1170713131.db2.gz ZYEJOKDQDYNRIF-MRVPVSSYSA-N 2 1 188.271 -0.271 20 0 ABADMP CC[C@@H](CO)[N@@H+](C)[C@H]1[C@@H]2C[NH2+]C[C@@H]21 1577089077 1170713273 /nfs/dbraw/zinc/71/32/73/1170713273.db2.gz JVMSHCGNYSEJLY-AXTSPUMRSA-N 2 1 184.283 -0.093 20 0 ABADMP CC[C@@H]([NH3+])CNC(=O)[C@H]1CC[N@@H+]1CC 1577119904 1170713456 /nfs/dbraw/zinc/71/34/56/1170713456.db2.gz QYXZOZQRYMKVPV-RKDXNWHRSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[C@@H]([NH3+])CNC(=O)[C@H]1CC[N@H+]1CC 1577119904 1170713461 /nfs/dbraw/zinc/71/34/61/1170713461.db2.gz QYXZOZQRYMKVPV-RKDXNWHRSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[C@H]([NH3+])CNC(=O)[C@H]1CC[N@@H+]1CC 1577119901 1170713498 /nfs/dbraw/zinc/71/34/98/1170713498.db2.gz QYXZOZQRYMKVPV-DTWKUNHWSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[C@H]([NH3+])CNC(=O)[C@H]1CC[N@H+]1CC 1577119901 1170713506 /nfs/dbraw/zinc/71/35/06/1170713506.db2.gz QYXZOZQRYMKVPV-DTWKUNHWSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[C@H]([NH3+])C[NH2+]C1COCCOC1 1577124963 1170713588 /nfs/dbraw/zinc/71/35/88/1170713588.db2.gz ZYEJOKDQDYNRIF-QMMMGPOBSA-N 2 1 188.271 -0.271 20 0 ABADMP CC[C@H](O)C[N@@H+](C)[C@H]1[C@@H]2C[NH2+]C[C@@H]21 1577182559 1170713922 /nfs/dbraw/zinc/71/39/22/1170713922.db2.gz PQURCTWIKNFGST-AXTSPUMRSA-N 2 1 184.283 -0.093 20 0 ABADMP CC[C@H](CO)[N@@H+](C)[C@H]1[C@@H]2C[NH2+]C[C@@H]21 1577089079 1170714000 /nfs/dbraw/zinc/71/40/00/1170714000.db2.gz JVMSHCGNYSEJLY-IMSYWVGJSA-N 2 1 184.283 -0.093 20 0 ABADMP CC[C@@H]([NH3+])CNC(=O)[C@@H]1CC[N@@H+]1CC 1577119900 1170714107 /nfs/dbraw/zinc/71/41/07/1170714107.db2.gz QYXZOZQRYMKVPV-BDAKNGLRSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[C@@H]([NH3+])CNC(=O)[C@@H]1CC[N@H+]1CC 1577119900 1170714111 /nfs/dbraw/zinc/71/41/11/1170714111.db2.gz QYXZOZQRYMKVPV-BDAKNGLRSA-N 2 1 199.298 -0.066 20 0 ABADMP CCC[N@@H+](CCO)C[C@@H](O)CC[NH3+] 1577524205 1170714880 /nfs/dbraw/zinc/71/48/80/1170714880.db2.gz ZPXUNFTWXIQKCH-VIFPVBQESA-N 2 1 190.287 -0.600 20 0 ABADMP CCC[N@@H+](CCO)C[C@H](O)CC[NH3+] 1577524204 1170714949 /nfs/dbraw/zinc/71/49/49/1170714949.db2.gz ZPXUNFTWXIQKCH-SECBINFHSA-N 2 1 190.287 -0.600 20 0 ABADMP CC[N@@H+]1CC[C@@H]1C(=O)N[C@@H](C)[C@@H](C)[NH3+] 1577766967 1170717842 /nfs/dbraw/zinc/71/78/42/1170717842.db2.gz DZCQDEWOQPAAQR-HRDYMLBCSA-N 2 1 199.298 -0.068 20 0 ABADMP CC[N@H+]1CC[C@@H]1C(=O)N[C@@H](C)[C@@H](C)[NH3+] 1577766967 1170717847 /nfs/dbraw/zinc/71/78/47/1170717847.db2.gz DZCQDEWOQPAAQR-HRDYMLBCSA-N 2 1 199.298 -0.068 20 0 ABADMP CC[N@@H+](C)[C@@H]1CCN(C(=O)CC[NH3+])C1 1577655283 1170717991 /nfs/dbraw/zinc/71/79/91/1170717991.db2.gz YHBJVCOZDRCCQO-SECBINFHSA-N 2 1 199.298 -0.112 20 0 ABADMP CC[N@@H+]1CC[C@H]1C(=O)N1CC[NH2+]CC1 1577766941 1170718034 /nfs/dbraw/zinc/71/80/34/1170718034.db2.gz DMXATHUZHANDCB-VIFPVBQESA-N 2 1 197.282 -0.488 20 0 ABADMP CC[N@H+]1CC[C@H]1C(=O)N1CC[NH2+]CC1 1577766941 1170718038 /nfs/dbraw/zinc/71/80/38/1170718038.db2.gz DMXATHUZHANDCB-VIFPVBQESA-N 2 1 197.282 -0.488 20 0 ABADMP CC[N@@H+](C)[C@@H]1CCN(C(=O)[C@@H](C)[NH3+])C1 1577654806 1170718102 /nfs/dbraw/zinc/71/81/02/1170718102.db2.gz IBQNGKARITWRHI-RKDXNWHRSA-N 2 1 199.298 -0.114 20 0 ABADMP CC[N@@H+]1CC[C@H]1C(=O)NC[C@@H]1CC[NH2+]1 1577766921 1170718121 /nfs/dbraw/zinc/71/81/21/1170718121.db2.gz CRNBWTAWMAXHDK-IUCAKERBSA-N 2 1 197.282 -0.441 20 0 ABADMP CC[N@H+]1CC[C@H]1C(=O)NC[C@@H]1CC[NH2+]1 1577766921 1170718127 /nfs/dbraw/zinc/71/81/27/1170718127.db2.gz CRNBWTAWMAXHDK-IUCAKERBSA-N 2 1 197.282 -0.441 20 0 ABADMP CC[N@@H+]1CC[C@H]1C(=O)N[C@H]1CC[NH2+]C1 1577767624 1170718195 /nfs/dbraw/zinc/71/81/95/1170718195.db2.gz MZSZLKFLBGNFTA-IUCAKERBSA-N 2 1 197.282 -0.441 20 0 ABADMP CC[N@H+]1CC[C@H]1C(=O)N[C@H]1CC[NH2+]C1 1577767624 1170718199 /nfs/dbraw/zinc/71/81/99/1170718199.db2.gz MZSZLKFLBGNFTA-IUCAKERBSA-N 2 1 197.282 -0.441 20 0 ABADMP CC[N@@H+]1CC[C@@H]1C(=O)NCC(C)(C)[NH3+] 1577766917 1170718208 /nfs/dbraw/zinc/71/82/08/1170718208.db2.gz CQKPHDJABLLDCR-MRVPVSSYSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[N@H+]1CC[C@@H]1C(=O)NCC(C)(C)[NH3+] 1577766917 1170718214 /nfs/dbraw/zinc/71/82/14/1170718214.db2.gz CQKPHDJABLLDCR-MRVPVSSYSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[N@@H+]1CC[C@H]1C(=O)NCC[C@H](C)[NH3+] 1577767605 1170718251 /nfs/dbraw/zinc/71/82/51/1170718251.db2.gz MTIAALAKLJGJEJ-IUCAKERBSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[N@H+]1CC[C@H]1C(=O)NCC[C@H](C)[NH3+] 1577767605 1170718256 /nfs/dbraw/zinc/71/82/56/1170718256.db2.gz MTIAALAKLJGJEJ-IUCAKERBSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[N@@H+]1CC[C@@H]1C(=O)NCC1C[NH2+]C1 1577767791 1170718276 /nfs/dbraw/zinc/71/82/76/1170718276.db2.gz PETGZKPCTVWFMA-SECBINFHSA-N 2 1 197.282 -0.584 20 0 ABADMP CC[N@H+]1CC[C@@H]1C(=O)NCC1C[NH2+]C1 1577767791 1170718282 /nfs/dbraw/zinc/71/82/82/1170718282.db2.gz PETGZKPCTVWFMA-SECBINFHSA-N 2 1 197.282 -0.584 20 0 ABADMP CC[N@@H+]1CC[C@H]1C(=O)N[C@@H](C)CC[NH3+] 1577767021 1170718358 /nfs/dbraw/zinc/71/83/58/1170718358.db2.gz GERISTGNYUPORI-IUCAKERBSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[N@H+]1CC[C@H]1C(=O)N[C@@H](C)CC[NH3+] 1577767021 1170718362 /nfs/dbraw/zinc/71/83/62/1170718362.db2.gz GERISTGNYUPORI-IUCAKERBSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[N@@H+](C)[C@H]1CCN(C(=O)CC[NH3+])C1 1577655284 1170718446 /nfs/dbraw/zinc/71/84/46/1170718446.db2.gz YHBJVCOZDRCCQO-VIFPVBQESA-N 2 1 199.298 -0.112 20 0 ABADMP CC[N@H+]1CC[C@H]1CNC(=O)[C@H]1C[C@H]1[NH3+] 1577768189 1170718458 /nfs/dbraw/zinc/71/84/58/1170718458.db2.gz VQDRWYNOESGZSU-XHNCKOQMSA-N 2 1 197.282 -0.456 20 0 ABADMP CC[N@@H+]1CC[C@@H]1C(=O)N[C@H](C)[C@H](C)[NH3+] 1577766966 1170718481 /nfs/dbraw/zinc/71/84/81/1170718481.db2.gz DZCQDEWOQPAAQR-DJLDLDEBSA-N 2 1 199.298 -0.068 20 0 ABADMP CC[N@H+]1CC[C@@H]1C(=O)N[C@H](C)[C@H](C)[NH3+] 1577766966 1170718490 /nfs/dbraw/zinc/71/84/90/1170718490.db2.gz DZCQDEWOQPAAQR-DJLDLDEBSA-N 2 1 199.298 -0.068 20 0 ABADMP CC[N@@H+]1CC[C@H]1C(=O)N(C)[C@@H](C)C[NH3+] 1577767484 1170718522 /nfs/dbraw/zinc/71/85/22/1170718522.db2.gz MAKPWDQWPYOYJE-IUCAKERBSA-N 2 1 199.298 -0.114 20 0 ABADMP CC[N@H+]1CC[C@H]1C(=O)N(C)[C@@H](C)C[NH3+] 1577767484 1170718525 /nfs/dbraw/zinc/71/85/25/1170718525.db2.gz MAKPWDQWPYOYJE-IUCAKERBSA-N 2 1 199.298 -0.114 20 0 ABADMP CC[N@@H+]1CC[C@@H]1C(=O)NC[C@H](C)[NH3+] 1577768378 1170718539 /nfs/dbraw/zinc/71/85/39/1170718539.db2.gz YFWJGSYXMNRNFU-JGVFFNPUSA-N 2 1 185.271 -0.456 20 0 ABADMP CC[N@H+]1CC[C@@H]1C(=O)NC[C@H](C)[NH3+] 1577768378 1170718543 /nfs/dbraw/zinc/71/85/43/1170718543.db2.gz YFWJGSYXMNRNFU-JGVFFNPUSA-N 2 1 185.271 -0.456 20 0 ABADMP CC[N@@H+]1CC[C@@H]1C(=O)N[C@H](C)[C@@H](C)[NH3+] 1577766968 1170718554 /nfs/dbraw/zinc/71/85/54/1170718554.db2.gz DZCQDEWOQPAAQR-IWSPIJDZSA-N 2 1 199.298 -0.068 20 0 ABADMP CC[N@H+]1CC[C@@H]1C(=O)N[C@H](C)[C@@H](C)[NH3+] 1577766968 1170718556 /nfs/dbraw/zinc/71/85/56/1170718556.db2.gz DZCQDEWOQPAAQR-IWSPIJDZSA-N 2 1 199.298 -0.068 20 0 ABADMP CC[N@@H+]1CC[C@@H]1C(=O)NC[C@H]1CC[NH2+]1 1577766922 1170718570 /nfs/dbraw/zinc/71/85/70/1170718570.db2.gz CRNBWTAWMAXHDK-RKDXNWHRSA-N 2 1 197.282 -0.441 20 0 ABADMP CC[N@H+]1CC[C@@H]1C(=O)NC[C@H]1CC[NH2+]1 1577766922 1170718573 /nfs/dbraw/zinc/71/85/73/1170718573.db2.gz CRNBWTAWMAXHDK-RKDXNWHRSA-N 2 1 197.282 -0.441 20 0 ABADMP CC[N@H+]1CC[C@H]1C(=O)N(C)CC[NH3+] 1577768011 1170718629 /nfs/dbraw/zinc/71/86/29/1170718629.db2.gz SSCPBPZBFDPGSP-QMMMGPOBSA-N 2 1 185.271 -0.502 20 0 ABADMP CC[N@@H+]1CC[C@H]1C(=O)N[C@@H]1CC[NH2+]C1 1577767621 1170718669 /nfs/dbraw/zinc/71/86/69/1170718669.db2.gz MZSZLKFLBGNFTA-BDAKNGLRSA-N 2 1 197.282 -0.441 20 0 ABADMP CC[N@H+]1CC[C@H]1C(=O)N[C@@H]1CC[NH2+]C1 1577767621 1170718674 /nfs/dbraw/zinc/71/86/74/1170718674.db2.gz MZSZLKFLBGNFTA-BDAKNGLRSA-N 2 1 197.282 -0.441 20 0 ABADMP CC[N@@H+]1CC[C@H]1C(=O)N[C@H](C)C[NH3+] 1577766985 1170718684 /nfs/dbraw/zinc/71/86/84/1170718684.db2.gz FKIDIWZZJMWVSQ-SFYZADRCSA-N 2 1 185.271 -0.456 20 0 ABADMP CC[N@H+]1CC[C@H]1C(=O)N[C@H](C)C[NH3+] 1577766985 1170718687 /nfs/dbraw/zinc/71/86/87/1170718687.db2.gz FKIDIWZZJMWVSQ-SFYZADRCSA-N 2 1 185.271 -0.456 20 0 ABADMP CC[N@@H+]1CC[C@H]1C(=O)N(C)[C@H](C)C[NH3+] 1577767482 1170718695 /nfs/dbraw/zinc/71/86/95/1170718695.db2.gz MAKPWDQWPYOYJE-BDAKNGLRSA-N 2 1 199.298 -0.114 20 0 ABADMP CC[N@H+]1CC[C@H]1C(=O)N(C)[C@H](C)C[NH3+] 1577767482 1170718700 /nfs/dbraw/zinc/71/87/00/1170718700.db2.gz MAKPWDQWPYOYJE-BDAKNGLRSA-N 2 1 199.298 -0.114 20 0 ABADMP CC[N@@H+](C)[C@@H]1CCN(C2C[NH2+]C2)C1 1577654910 1170718732 /nfs/dbraw/zinc/71/87/32/1170718732.db2.gz LELATIDLKWAGDN-SECBINFHSA-N 2 1 183.299 -0.016 20 0 ABADMP CC[N@@H+]1CC[C@H]1C(=O)NC(C)(C)C[NH3+] 1577767803 1170718830 /nfs/dbraw/zinc/71/88/30/1170718830.db2.gz PILYETVQBYWQNJ-QMMMGPOBSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[N@H+]1CC[C@H]1C(=O)NC(C)(C)C[NH3+] 1577767803 1170718838 /nfs/dbraw/zinc/71/88/38/1170718838.db2.gz PILYETVQBYWQNJ-QMMMGPOBSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[N@H+]1CC[C@H]1C(=O)N(C)CC[NH2+]C 1577767689 1170718860 /nfs/dbraw/zinc/71/88/60/1170718860.db2.gz OPNVWKQEGSKRQQ-VIFPVBQESA-N 2 1 199.298 -0.242 20 0 ABADMP CC[N@@H+]1CC[C@@H]1C(=O)NC1(C)C[NH2+]C1 1577767007 1170718895 /nfs/dbraw/zinc/71/88/95/1170718895.db2.gz GBNPTWHXFPGRAC-MRVPVSSYSA-N 2 1 197.282 -0.441 20 0 ABADMP CC[N@H+]1CC[C@@H]1C(=O)NC1(C)C[NH2+]C1 1577767007 1170718898 /nfs/dbraw/zinc/71/88/98/1170718898.db2.gz GBNPTWHXFPGRAC-MRVPVSSYSA-N 2 1 197.282 -0.441 20 0 ABADMP CC[N@@H+]1CC[C@@H]1C(=O)N(C)[C@@H](C)C[NH3+] 1577767483 1170718945 /nfs/dbraw/zinc/71/89/45/1170718945.db2.gz MAKPWDQWPYOYJE-DTWKUNHWSA-N 2 1 199.298 -0.114 20 0 ABADMP CC[N@H+]1CC[C@@H]1C(=O)N(C)[C@@H](C)C[NH3+] 1577767483 1170718951 /nfs/dbraw/zinc/71/89/51/1170718951.db2.gz MAKPWDQWPYOYJE-DTWKUNHWSA-N 2 1 199.298 -0.114 20 0 ABADMP CC[N@@H+]1CC[C@H]1C(=O)N[C@H](C)C[NH2+]C 1577766958 1170718961 /nfs/dbraw/zinc/71/89/61/1170718961.db2.gz DWVIWYHBYFIGKT-BDAKNGLRSA-N 2 1 199.298 -0.195 20 0 ABADMP CC[N@H+]1CC[C@H]1C(=O)N[C@H](C)C[NH2+]C 1577766958 1170718968 /nfs/dbraw/zinc/71/89/68/1170718968.db2.gz DWVIWYHBYFIGKT-BDAKNGLRSA-N 2 1 199.298 -0.195 20 0 ABADMP CC[N@@H+]1CC[C@H]1C(=O)NCC(C)(C)[NH3+] 1577766918 1170718979 /nfs/dbraw/zinc/71/89/79/1170718979.db2.gz CQKPHDJABLLDCR-QMMMGPOBSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[N@H+]1CC[C@H]1C(=O)NCC(C)(C)[NH3+] 1577766918 1170718983 /nfs/dbraw/zinc/71/89/83/1170718983.db2.gz CQKPHDJABLLDCR-QMMMGPOBSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[N@@H+]1CC[C@@H]1C(=O)NC(C)(C)C[NH3+] 1577767802 1170719109 /nfs/dbraw/zinc/71/91/09/1170719109.db2.gz PILYETVQBYWQNJ-MRVPVSSYSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[N@H+]1CC[C@@H]1C(=O)NC(C)(C)C[NH3+] 1577767802 1170719115 /nfs/dbraw/zinc/71/91/15/1170719115.db2.gz PILYETVQBYWQNJ-MRVPVSSYSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[N@@H+]1CC[C@H]1C(=O)N[C@H](C)CC[NH3+] 1577767019 1170719149 /nfs/dbraw/zinc/71/91/49/1170719149.db2.gz GERISTGNYUPORI-BDAKNGLRSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[N@H+]1CC[C@H]1C(=O)N[C@H](C)CC[NH3+] 1577767019 1170719156 /nfs/dbraw/zinc/71/91/56/1170719156.db2.gz GERISTGNYUPORI-BDAKNGLRSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[N@@H+]1CC[C@H]1C(=O)N(C)C[C@@H](C)[NH3+] 1577767240 1170719289 /nfs/dbraw/zinc/71/92/89/1170719289.db2.gz IKIDDEKZVZIZQH-BDAKNGLRSA-N 2 1 199.298 -0.114 20 0 ABADMP CC[N@H+]1CC[C@H]1C(=O)N(C)C[C@@H](C)[NH3+] 1577767240 1170719294 /nfs/dbraw/zinc/71/92/94/1170719294.db2.gz IKIDDEKZVZIZQH-BDAKNGLRSA-N 2 1 199.298 -0.114 20 0 ABADMP CCN(CC[NH3+])C(=O)[C@@H]1CC[N@@H+]1CC 1577715641 1170719428 /nfs/dbraw/zinc/71/94/28/1170719428.db2.gz RENPDIDADSUZNY-VIFPVBQESA-N 2 1 199.298 -0.112 20 0 ABADMP CCN(CC[NH3+])C(=O)[C@@H]1CC[N@H+]1CC 1577715641 1170719433 /nfs/dbraw/zinc/71/94/33/1170719433.db2.gz RENPDIDADSUZNY-VIFPVBQESA-N 2 1 199.298 -0.112 20 0 ABADMP CC[N@@H+]1CC[C@@H]1C(=O)NC1C[NH2+]C1 1577766944 1170719507 /nfs/dbraw/zinc/71/95/07/1170719507.db2.gz DRALESYKFWKKDY-MRVPVSSYSA-N 2 1 183.255 -0.831 20 0 ABADMP CC[N@H+]1CC[C@@H]1C(=O)NC1C[NH2+]C1 1577766944 1170719510 /nfs/dbraw/zinc/71/95/10/1170719510.db2.gz DRALESYKFWKKDY-MRVPVSSYSA-N 2 1 183.255 -0.831 20 0 ABADMP CC[N@@H+]1CC[C@@H]1C(=O)N[C@@H](C)C[NH3+] 1577766984 1170719553 /nfs/dbraw/zinc/71/95/53/1170719553.db2.gz FKIDIWZZJMWVSQ-JGVFFNPUSA-N 2 1 185.271 -0.456 20 0 ABADMP CC[N@H+]1CC[C@@H]1C(=O)N[C@@H](C)C[NH3+] 1577766984 1170719558 /nfs/dbraw/zinc/71/95/58/1170719558.db2.gz FKIDIWZZJMWVSQ-JGVFFNPUSA-N 2 1 185.271 -0.456 20 0 ABADMP CC[N@@H+]1CC[C@@H]1C(=O)NC[C@@H](C)[NH3+] 1577768377 1170719579 /nfs/dbraw/zinc/71/95/79/1170719579.db2.gz YFWJGSYXMNRNFU-HTQZYQBOSA-N 2 1 185.271 -0.456 20 0 ABADMP CC[N@H+]1CC[C@@H]1C(=O)NC[C@@H](C)[NH3+] 1577768377 1170719586 /nfs/dbraw/zinc/71/95/86/1170719586.db2.gz YFWJGSYXMNRNFU-HTQZYQBOSA-N 2 1 185.271 -0.456 20 0 ABADMP CC[NH2+]CCNC(=O)[C@H]1CC[N@@H+]1CC 1577846071 1170719596 /nfs/dbraw/zinc/71/95/96/1170719596.db2.gz RTCXLZZZSJKIIL-SECBINFHSA-N 2 1 199.298 -0.194 20 0 ABADMP CC[NH2+]CCNC(=O)[C@H]1CC[N@H+]1CC 1577846071 1170719611 /nfs/dbraw/zinc/71/96/11/1170719611.db2.gz RTCXLZZZSJKIIL-SECBINFHSA-N 2 1 199.298 -0.194 20 0 ABADMP CC[N@@H+]1CC[C@@H]1C(=O)N[C@@H]1CC[NH2+]C1 1577767625 1170719628 /nfs/dbraw/zinc/71/96/28/1170719628.db2.gz MZSZLKFLBGNFTA-RKDXNWHRSA-N 2 1 197.282 -0.441 20 0 ABADMP CC[N@H+]1CC[C@@H]1C(=O)N[C@@H]1CC[NH2+]C1 1577767625 1170719639 /nfs/dbraw/zinc/71/96/39/1170719639.db2.gz MZSZLKFLBGNFTA-RKDXNWHRSA-N 2 1 197.282 -0.441 20 0 ABADMP CC[N@@H+]1CC[C@@H]1C(=O)N[C@H](C)C[NH3+] 1577766983 1170719690 /nfs/dbraw/zinc/71/96/90/1170719690.db2.gz FKIDIWZZJMWVSQ-HTQZYQBOSA-N 2 1 185.271 -0.456 20 0 ABADMP CC[N@H+]1CC[C@@H]1C(=O)N[C@H](C)C[NH3+] 1577766983 1170719695 /nfs/dbraw/zinc/71/96/95/1170719695.db2.gz FKIDIWZZJMWVSQ-HTQZYQBOSA-N 2 1 185.271 -0.456 20 0 ABADMP CC[N@@H+]1CC[C@H]1C(=O)N1CC[C@@H]([NH3+])C1 1577767876 1170719716 /nfs/dbraw/zinc/71/97/16/1170719716.db2.gz RDGRZGSRGWADFU-BDAKNGLRSA-N 2 1 197.282 -0.360 20 0 ABADMP CC[N@H+]1CC[C@H]1C(=O)N1CC[C@@H]([NH3+])C1 1577767876 1170719720 /nfs/dbraw/zinc/71/97/20/1170719720.db2.gz RDGRZGSRGWADFU-BDAKNGLRSA-N 2 1 197.282 -0.360 20 0 ABADMP CC[N@@H+]1CC[C@@H]1C(=O)N1CC[C@H]([NH3+])C1 1577767877 1170719842 /nfs/dbraw/zinc/71/98/42/1170719842.db2.gz RDGRZGSRGWADFU-DTWKUNHWSA-N 2 1 197.282 -0.360 20 0 ABADMP CC[N@H+]1CC[C@@H]1C(=O)N1CC[C@H]([NH3+])C1 1577767877 1170719845 /nfs/dbraw/zinc/71/98/45/1170719845.db2.gz RDGRZGSRGWADFU-DTWKUNHWSA-N 2 1 197.282 -0.360 20 0 ABADMP CC[N@@H+](CCCO)C[C@@H](O)CC[NH3+] 1577715655 1170719882 /nfs/dbraw/zinc/71/98/82/1170719882.db2.gz RTZLGTLNBHMCHF-VIFPVBQESA-N 2 1 190.287 -0.600 20 0 ABADMP CC[N@@H+]1CC[C@H]1C(=O)N[C@@H](C)C[NH3+] 1577766986 1170719955 /nfs/dbraw/zinc/71/99/55/1170719955.db2.gz FKIDIWZZJMWVSQ-YUMQZZPRSA-N 2 1 185.271 -0.456 20 0 ABADMP CC[N@H+]1CC[C@H]1C(=O)N[C@@H](C)C[NH3+] 1577766986 1170719960 /nfs/dbraw/zinc/71/99/60/1170719960.db2.gz FKIDIWZZJMWVSQ-YUMQZZPRSA-N 2 1 185.271 -0.456 20 0 ABADMP CC[N@@H+]1CC[C@@H]1C(=O)N(C)C[C@H](C)[NH3+] 1577767241 1170719986 /nfs/dbraw/zinc/71/99/86/1170719986.db2.gz IKIDDEKZVZIZQH-DTWKUNHWSA-N 2 1 199.298 -0.114 20 0 ABADMP CC[N@H+]1CC[C@@H]1C(=O)N(C)C[C@H](C)[NH3+] 1577767241 1170719991 /nfs/dbraw/zinc/71/99/91/1170719991.db2.gz IKIDDEKZVZIZQH-DTWKUNHWSA-N 2 1 199.298 -0.114 20 0 ABADMP CC[N@H+]1CC[C@H]1C(=O)NCC1C[NH2+]C1 1577767794 1170720077 /nfs/dbraw/zinc/72/00/77/1170720077.db2.gz PETGZKPCTVWFMA-VIFPVBQESA-N 2 1 197.282 -0.584 20 0 ABADMP CC[N@@H+]1CC[C@@H]1C(=O)N(C)[C@H](C)C[NH3+] 1577767485 1170720097 /nfs/dbraw/zinc/72/00/97/1170720097.db2.gz MAKPWDQWPYOYJE-RKDXNWHRSA-N 2 1 199.298 -0.114 20 0 ABADMP CC[N@H+]1CC[C@@H]1C(=O)N(C)[C@H](C)C[NH3+] 1577767485 1170720100 /nfs/dbraw/zinc/72/01/00/1170720100.db2.gz MAKPWDQWPYOYJE-RKDXNWHRSA-N 2 1 199.298 -0.114 20 0 ABADMP CC[N@@H+]1CC[C@H]1C(=O)NC1C[NH2+]C1 1577766945 1170720110 /nfs/dbraw/zinc/72/01/10/1170720110.db2.gz DRALESYKFWKKDY-QMMMGPOBSA-N 2 1 183.255 -0.831 20 0 ABADMP CC[N@H+]1CC[C@H]1C(=O)NC1C[NH2+]C1 1577766945 1170720114 /nfs/dbraw/zinc/72/01/14/1170720114.db2.gz DRALESYKFWKKDY-QMMMGPOBSA-N 2 1 183.255 -0.831 20 0 ABADMP CC[N@@H+](C)[C@H]1CCN(C(=O)[C@@H](C)[NH3+])C1 1577654805 1170720150 /nfs/dbraw/zinc/72/01/50/1170720150.db2.gz IBQNGKARITWRHI-BDAKNGLRSA-N 2 1 199.298 -0.114 20 0 ABADMP CC[N@@H+](C)[C@H]1CCN(C2C[NH2+]C2)C1 1577654911 1170720182 /nfs/dbraw/zinc/72/01/82/1170720182.db2.gz LELATIDLKWAGDN-VIFPVBQESA-N 2 1 183.299 -0.016 20 0 ABADMP CC[N@@H+]1CC[C@H]1C(=O)NC1(C)C[NH2+]C1 1577767008 1170720237 /nfs/dbraw/zinc/72/02/37/1170720237.db2.gz GBNPTWHXFPGRAC-QMMMGPOBSA-N 2 1 197.282 -0.441 20 0 ABADMP CC[N@H+]1CC[C@H]1C(=O)NC1(C)C[NH2+]C1 1577767008 1170720241 /nfs/dbraw/zinc/72/02/41/1170720241.db2.gz GBNPTWHXFPGRAC-QMMMGPOBSA-N 2 1 197.282 -0.441 20 0 ABADMP CC[N@@H+]1CC[C@H]1C(=O)NC[C@H]1CC[NH2+]1 1577766919 1170720247 /nfs/dbraw/zinc/72/02/47/1170720247.db2.gz CRNBWTAWMAXHDK-BDAKNGLRSA-N 2 1 197.282 -0.441 20 0 ABADMP CC[N@H+]1CC[C@H]1C(=O)NC[C@H]1CC[NH2+]1 1577766919 1170720253 /nfs/dbraw/zinc/72/02/53/1170720253.db2.gz CRNBWTAWMAXHDK-BDAKNGLRSA-N 2 1 197.282 -0.441 20 0 ABADMP CC[N@@H+](C)[C@@H]1CCN(CC[NH3+])C1 1577655032 1170720361 /nfs/dbraw/zinc/72/03/61/1170720361.db2.gz PFDFDHPDYFZFNJ-SECBINFHSA-N 2 1 171.288 -0.029 20 0 ABADMP CC[N@@H+]1CC[C@H]1C(=O)NC[C@H](C)[NH3+] 1577768380 1170720402 /nfs/dbraw/zinc/72/04/02/1170720402.db2.gz YFWJGSYXMNRNFU-YUMQZZPRSA-N 2 1 185.271 -0.456 20 0 ABADMP CC[N@H+]1CC[C@H]1C(=O)NC[C@H](C)[NH3+] 1577768380 1170720405 /nfs/dbraw/zinc/72/04/05/1170720405.db2.gz YFWJGSYXMNRNFU-YUMQZZPRSA-N 2 1 185.271 -0.456 20 0 ABADMP CC[N@@H+](CCCO)C[C@H](O)CC[NH3+] 1577715652 1170720455 /nfs/dbraw/zinc/72/04/55/1170720455.db2.gz RTZLGTLNBHMCHF-SECBINFHSA-N 2 1 190.287 -0.600 20 0 ABADMP CC[N@H+]1CC[C@@H]1C(=O)N(C)CC[NH3+] 1577768006 1170720476 /nfs/dbraw/zinc/72/04/76/1170720476.db2.gz SSCPBPZBFDPGSP-MRVPVSSYSA-N 2 1 185.271 -0.502 20 0 ABADMP CC[N@@H+]1CC[C@@H]1C(=O)N[C@@H](C)C[NH2+]C 1577766959 1170720491 /nfs/dbraw/zinc/72/04/91/1170720491.db2.gz DWVIWYHBYFIGKT-DTWKUNHWSA-N 2 1 199.298 -0.195 20 0 ABADMP CC[N@H+]1CC[C@@H]1C(=O)N[C@@H](C)C[NH2+]C 1577766959 1170720495 /nfs/dbraw/zinc/72/04/95/1170720495.db2.gz DWVIWYHBYFIGKT-DTWKUNHWSA-N 2 1 199.298 -0.195 20 0 ABADMP CC[N@@H+]1CC[C@@H]1C(=O)N[C@@H](C)[C@H](C)[NH3+] 1577766969 1170720505 /nfs/dbraw/zinc/72/05/05/1170720505.db2.gz DZCQDEWOQPAAQR-XHNCKOQMSA-N 2 1 199.298 -0.068 20 0 ABADMP CC[N@H+]1CC[C@@H]1C(=O)N[C@@H](C)[C@H](C)[NH3+] 1577766969 1170720508 /nfs/dbraw/zinc/72/05/08/1170720508.db2.gz DZCQDEWOQPAAQR-XHNCKOQMSA-N 2 1 199.298 -0.068 20 0 ABADMP CC[N@@H+]1CC[C@H]1C(=O)N(C)C[C@H](C)[NH3+] 1577767242 1170720520 /nfs/dbraw/zinc/72/05/20/1170720520.db2.gz IKIDDEKZVZIZQH-IUCAKERBSA-N 2 1 199.298 -0.114 20 0 ABADMP CC[N@H+]1CC[C@H]1C(=O)N(C)C[C@H](C)[NH3+] 1577767242 1170720524 /nfs/dbraw/zinc/72/05/24/1170720524.db2.gz IKIDDEKZVZIZQH-IUCAKERBSA-N 2 1 199.298 -0.114 20 0 ABADMP CC[N@@H+](C)[C@H]1CCN(CC[NH3+])C1 1577655033 1170720543 /nfs/dbraw/zinc/72/05/43/1170720543.db2.gz PFDFDHPDYFZFNJ-VIFPVBQESA-N 2 1 171.288 -0.029 20 0 ABADMP CC[N@@H+]1CC[C@@H]1C(=O)N(C)C[C@@H](C)[NH3+] 1577767243 1170720964 /nfs/dbraw/zinc/72/09/64/1170720964.db2.gz IKIDDEKZVZIZQH-RKDXNWHRSA-N 2 1 199.298 -0.114 20 0 ABADMP CC[N@@H+]1CC[C@@H]1C(=O)N1CC[C@@H]([NH3+])C1 1577767879 1170720566 /nfs/dbraw/zinc/72/05/66/1170720566.db2.gz RDGRZGSRGWADFU-RKDXNWHRSA-N 2 1 197.282 -0.360 20 0 ABADMP CC[N@H+]1CC[C@@H]1C(=O)N1CC[C@@H]([NH3+])C1 1577767879 1170720569 /nfs/dbraw/zinc/72/05/69/1170720569.db2.gz RDGRZGSRGWADFU-RKDXNWHRSA-N 2 1 197.282 -0.360 20 0 ABADMP CC[N@H+]1CC[C@@H]1C(=O)N(C)CC[NH2+]C 1577767688 1170720579 /nfs/dbraw/zinc/72/05/79/1170720579.db2.gz OPNVWKQEGSKRQQ-SECBINFHSA-N 2 1 199.298 -0.242 20 0 ABADMP CC[NH2+]CCNC(=O)[C@@H]1CC[N@@H+]1CC 1577846072 1170720593 /nfs/dbraw/zinc/72/05/93/1170720593.db2.gz RTCXLZZZSJKIIL-VIFPVBQESA-N 2 1 199.298 -0.194 20 0 ABADMP CC[NH2+]CCNC(=O)[C@@H]1CC[N@H+]1CC 1577846072 1170720597 /nfs/dbraw/zinc/72/05/97/1170720597.db2.gz RTCXLZZZSJKIIL-VIFPVBQESA-N 2 1 199.298 -0.194 20 0 ABADMP CC[N@@H+]1CC[C@H]1C(=O)N1CC[C@H]([NH3+])C1 1577767878 1170720656 /nfs/dbraw/zinc/72/06/56/1170720656.db2.gz RDGRZGSRGWADFU-IUCAKERBSA-N 2 1 197.282 -0.360 20 0 ABADMP CC[N@H+]1CC[C@H]1C(=O)N1CC[C@H]([NH3+])C1 1577767878 1170720662 /nfs/dbraw/zinc/72/06/62/1170720662.db2.gz RDGRZGSRGWADFU-IUCAKERBSA-N 2 1 197.282 -0.360 20 0 ABADMP CCN(CC[NH3+])C(=O)[C@H]1CC[N@@H+]1CC 1577715640 1170720737 /nfs/dbraw/zinc/72/07/37/1170720737.db2.gz RENPDIDADSUZNY-SECBINFHSA-N 2 1 199.298 -0.112 20 0 ABADMP CCN(CC[NH3+])C(=O)[C@H]1CC[N@H+]1CC 1577715640 1170720740 /nfs/dbraw/zinc/72/07/40/1170720740.db2.gz RENPDIDADSUZNY-SECBINFHSA-N 2 1 199.298 -0.112 20 0 ABADMP CC[N@@H+]1CC[C@@H]1C(=O)N[C@H](C)C[NH2+]C 1577766961 1170720750 /nfs/dbraw/zinc/72/07/50/1170720750.db2.gz DWVIWYHBYFIGKT-RKDXNWHRSA-N 2 1 199.298 -0.195 20 0 ABADMP CC[N@H+]1CC[C@@H]1C(=O)N[C@H](C)C[NH2+]C 1577766961 1170720755 /nfs/dbraw/zinc/72/07/55/1170720755.db2.gz DWVIWYHBYFIGKT-RKDXNWHRSA-N 2 1 199.298 -0.195 20 0 ABADMP CC[N@H+]1CC[C@@H]1CNC(=O)[C@H]1C[C@H]1[NH3+] 1577768187 1170720853 /nfs/dbraw/zinc/72/08/53/1170720853.db2.gz VQDRWYNOESGZSU-HRDYMLBCSA-N 2 1 197.282 -0.456 20 0 ABADMP CC[N@@H+]1CC[C@H]1C(=O)NCC[NH2+]C 1577768367 1170720879 /nfs/dbraw/zinc/72/08/79/1170720879.db2.gz YCWHNSRXTDJATA-QMMMGPOBSA-N 2 1 185.271 -0.584 20 0 ABADMP CC[N@H+]1CC[C@H]1C(=O)NCC[NH2+]C 1577768367 1170720888 /nfs/dbraw/zinc/72/08/88/1170720888.db2.gz YCWHNSRXTDJATA-QMMMGPOBSA-N 2 1 185.271 -0.584 20 0 ABADMP CC[N@H+]1CC[C@@H]1C(=O)N(C)C[C@@H](C)[NH3+] 1577767243 1170720971 /nfs/dbraw/zinc/72/09/71/1170720971.db2.gz IKIDDEKZVZIZQH-RKDXNWHRSA-N 2 1 199.298 -0.114 20 0 ABADMP CC[N@@H+]1CC[C@@H]1C(=O)NC[C@@H]1CC[NH2+]1 1577766920 1170720991 /nfs/dbraw/zinc/72/09/91/1170720991.db2.gz CRNBWTAWMAXHDK-DTWKUNHWSA-N 2 1 197.282 -0.441 20 0 ABADMP CC[N@H+]1CC[C@@H]1C(=O)NC[C@@H]1CC[NH2+]1 1577766920 1170720993 /nfs/dbraw/zinc/72/09/93/1170720993.db2.gz CRNBWTAWMAXHDK-DTWKUNHWSA-N 2 1 197.282 -0.441 20 0 ABADMP CC[N@@H+]1CC[C@@H]1C(=O)N[C@@H](C)CC[NH3+] 1577767020 1170721014 /nfs/dbraw/zinc/72/10/14/1170721014.db2.gz GERISTGNYUPORI-DTWKUNHWSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[N@H+]1CC[C@@H]1C(=O)N[C@@H](C)CC[NH3+] 1577767020 1170721019 /nfs/dbraw/zinc/72/10/19/1170721019.db2.gz GERISTGNYUPORI-DTWKUNHWSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[N@@H+](C)[C@@H]1CCN(C(=O)C[NH3+])C1 1577654619 1170721078 /nfs/dbraw/zinc/72/10/78/1170721078.db2.gz FLRUBPWQPREYHA-MRVPVSSYSA-N 2 1 185.271 -0.502 20 0 ABADMP CC[N@@H+]1CC[C@@H]1C(=O)N1CC[NH2+]CC1 1577766940 1170721095 /nfs/dbraw/zinc/72/10/95/1170721095.db2.gz DMXATHUZHANDCB-SECBINFHSA-N 2 1 197.282 -0.488 20 0 ABADMP CC[N@H+]1CC[C@@H]1C(=O)N1CC[NH2+]CC1 1577766940 1170721099 /nfs/dbraw/zinc/72/10/99/1170721099.db2.gz DMXATHUZHANDCB-SECBINFHSA-N 2 1 197.282 -0.488 20 0 ABADMP CC[N@@H+]1CC[C@@H]1C(=O)NCC[NH2+]C 1577768366 1170721173 /nfs/dbraw/zinc/72/11/73/1170721173.db2.gz YCWHNSRXTDJATA-MRVPVSSYSA-N 2 1 185.271 -0.584 20 0 ABADMP CC[N@H+]1CC[C@@H]1C(=O)NCC[NH2+]C 1577768366 1170721178 /nfs/dbraw/zinc/72/11/78/1170721178.db2.gz YCWHNSRXTDJATA-MRVPVSSYSA-N 2 1 185.271 -0.584 20 0 ABADMP CC[N@@H+]1CC[C@H]1C(=O)NC[C@@H](C)[NH3+] 1577768379 1170721274 /nfs/dbraw/zinc/72/12/74/1170721274.db2.gz YFWJGSYXMNRNFU-SFYZADRCSA-N 2 1 185.271 -0.456 20 0 ABADMP CC[N@H+]1CC[C@H]1C(=O)NC[C@@H](C)[NH3+] 1577768379 1170721276 /nfs/dbraw/zinc/72/12/76/1170721276.db2.gz YFWJGSYXMNRNFU-SFYZADRCSA-N 2 1 185.271 -0.456 20 0 ABADMP CC[N@@H+]1CC[C@@H]1C(=O)NCC[C@H](C)[NH3+] 1577767604 1170721285 /nfs/dbraw/zinc/72/12/85/1170721285.db2.gz MTIAALAKLJGJEJ-DTWKUNHWSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[N@H+]1CC[C@@H]1C(=O)NCC[C@H](C)[NH3+] 1577767604 1170721288 /nfs/dbraw/zinc/72/12/88/1170721288.db2.gz MTIAALAKLJGJEJ-DTWKUNHWSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[N@@H+](C)[C@H]1CCN(C(=O)C[NH3+])C1 1577654624 1170721300 /nfs/dbraw/zinc/72/13/00/1170721300.db2.gz FLRUBPWQPREYHA-QMMMGPOBSA-N 2 1 185.271 -0.502 20 0 ABADMP CC[N@@H+]1CC[C@H]1C(=O)N[C@@H](C)C[NH2+]C 1577766960 1170721389 /nfs/dbraw/zinc/72/13/89/1170721389.db2.gz DWVIWYHBYFIGKT-IUCAKERBSA-N 2 1 199.298 -0.195 20 0 ABADMP CC[N@H+]1CC[C@H]1C(=O)N[C@@H](C)C[NH2+]C 1577766960 1170721396 /nfs/dbraw/zinc/72/13/96/1170721396.db2.gz DWVIWYHBYFIGKT-IUCAKERBSA-N 2 1 199.298 -0.195 20 0 ABADMP CC[N@@H+]1CC[C@@H]1C(=O)N[C@H](C)CC[NH3+] 1577767022 1170721406 /nfs/dbraw/zinc/72/14/06/1170721406.db2.gz GERISTGNYUPORI-RKDXNWHRSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[N@H+]1CC[C@@H]1C(=O)N[C@H](C)CC[NH3+] 1577767022 1170721410 /nfs/dbraw/zinc/72/14/10/1170721410.db2.gz GERISTGNYUPORI-RKDXNWHRSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[N@@H+]1CC[C@@H]1C(=O)N[C@H]1CC[NH2+]C1 1577767622 1170721420 /nfs/dbraw/zinc/72/14/20/1170721420.db2.gz MZSZLKFLBGNFTA-DTWKUNHWSA-N 2 1 197.282 -0.441 20 0 ABADMP CC[N@H+]1CC[C@@H]1C(=O)N[C@H]1CC[NH2+]C1 1577767622 1170721422 /nfs/dbraw/zinc/72/14/22/1170721422.db2.gz MZSZLKFLBGNFTA-DTWKUNHWSA-N 2 1 197.282 -0.441 20 0 ABADMP C[N@@H+]([C@H]1CCOC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21 1578432829 1170723913 /nfs/dbraw/zinc/72/39/13/1170723913.db2.gz BXDYLCKVGBHPKJ-AXTSPUMRSA-N 2 1 182.267 -0.075 20 0 ABADMP C[N@H+]([C@H]1CCOC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21 1578432829 1170723916 /nfs/dbraw/zinc/72/39/16/1170723916.db2.gz BXDYLCKVGBHPKJ-AXTSPUMRSA-N 2 1 182.267 -0.075 20 0 ABADMP C[N@H+]([C@H]1[C@@H]2C[NH2+]C[C@@H]21)[C@@H]1CCOC1 1578432830 1170724136 /nfs/dbraw/zinc/72/41/36/1170724136.db2.gz BXDYLCKVGBHPKJ-IMSYWVGJSA-N 2 1 182.267 -0.075 20 0 ABADMP C[N@@H+]([C@H]1[C@@H]2C[NH2+]C[C@@H]21)[C@@H]1CCOC1 1578432830 1170724141 /nfs/dbraw/zinc/72/41/41/1170724141.db2.gz BXDYLCKVGBHPKJ-IMSYWVGJSA-N 2 1 182.267 -0.075 20 0 ABADMP C[N@H+]1CCC[C@H](N[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C1 1578528366 1170724700 /nfs/dbraw/zinc/72/47/00/1170724700.db2.gz GXXZTFFZIIFVMD-UKKRHICBSA-N 2 1 195.310 -0.112 20 0 ABADMP C[N@H+]1CC[C@H]1CNC(=O)[C@H]1C[C@H]1[NH3+] 1578525721 1170724683 /nfs/dbraw/zinc/72/46/83/1170724683.db2.gz OGXHTWYDWVWCGH-BIIVOSGPSA-N 2 1 183.255 -0.846 20 0 ABADMP C[N@@H+](C[C@H](O)C1CC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21 1578441891 1170724776 /nfs/dbraw/zinc/72/47/76/1170724776.db2.gz JWXORYGXGWRSAV-ZRUFSTJUSA-N 2 1 196.294 -0.093 20 0 ABADMP C[N@@H+]1CCC[C@H](NCC2(O)C[NH2+]C2)C1 1578528399 1170724841 /nfs/dbraw/zinc/72/48/41/1170724841.db2.gz HFFJTAQHVWELNJ-VIFPVBQESA-N 2 1 199.298 -0.996 20 0 ABADMP C[N@H+]1CCC[C@H](NCC2(O)C[NH2+]C2)C1 1578528399 1170724843 /nfs/dbraw/zinc/72/48/43/1170724843.db2.gz HFFJTAQHVWELNJ-VIFPVBQESA-N 2 1 199.298 -0.996 20 0 ABADMP C[N@H+]1CC[C@@H]2CN(C(=O)C[NH3+])C[C@@H]21 1578539660 1170725121 /nfs/dbraw/zinc/72/51/21/1170725121.db2.gz CWCLJBPIDWNICW-SFYZADRCSA-N 2 1 183.255 -0.892 20 0 ABADMP C[NH2+]CC(=O)N1C[C@H]2CC[N@@H+](C)[C@H]2C1 1578616771 1170725287 /nfs/dbraw/zinc/72/52/87/1170725287.db2.gz ZZJJLOSDNXRRFJ-BDAKNGLRSA-N 2 1 197.282 -0.632 20 0 ABADMP C[N@@H+]1CCC[C@@H](NCC2(O)C[NH2+]C2)C1 1578528385 1170725539 /nfs/dbraw/zinc/72/55/39/1170725539.db2.gz HFFJTAQHVWELNJ-SECBINFHSA-N 2 1 199.298 -0.996 20 0 ABADMP C[N@H+]1CCC[C@@H](NCC2(O)C[NH2+]C2)C1 1578528385 1170725541 /nfs/dbraw/zinc/72/55/41/1170725541.db2.gz HFFJTAQHVWELNJ-SECBINFHSA-N 2 1 199.298 -0.996 20 0 ABADMP C[N@H+]1CCC[C@@H](NC(=O)[C@H]2C[C@H]2[NH3+])C1 1578529147 1170725648 /nfs/dbraw/zinc/72/56/48/1170725648.db2.gz QPUAIVCSASJXIG-HRDYMLBCSA-N 2 1 197.282 -0.456 20 0 ABADMP C[N@H+]1CC[C@@H]1CNC(=O)[C@H]1C[C@H]1[NH3+] 1578525722 1170725756 /nfs/dbraw/zinc/72/57/56/1170725756.db2.gz OGXHTWYDWVWCGH-GJMOJQLCSA-N 2 1 183.255 -0.846 20 0 ABADMP C[N@H+]1CCC[C@@H](N[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C1 1578528367 1170725802 /nfs/dbraw/zinc/72/58/02/1170725802.db2.gz GXXZTFFZIIFVMD-ZNSHCXBVSA-N 2 1 195.310 -0.112 20 0 ABADMP C[N@H+]1CC[C@@H]2CN(CC3C[NH2+]C3)C[C@@H]21 1578540958 1170726280 /nfs/dbraw/zinc/72/62/80/1170726280.db2.gz IKBIUAMLTDNCKC-MNOVXSKESA-N 2 1 195.310 -0.158 20 0 ABADMP C[N@H+]1CCC[C@@H]1CNC(=O)[C@H]1C[C@H]1[NH3+] 1578530898 1170726582 /nfs/dbraw/zinc/72/65/82/1170726582.db2.gz WGPHOHOXJIVWOV-HRDYMLBCSA-N 2 1 197.282 -0.456 20 0 ABADMP C[N@@H+](C[C@@H](O)C1CC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21 1578441890 1170726622 /nfs/dbraw/zinc/72/66/22/1170726622.db2.gz JWXORYGXGWRSAV-YTWAJWBKSA-N 2 1 196.294 -0.093 20 0 ABADMP C[N@H+]1CC[C@@H]2CN(C(=O)CC[NH3+])C[C@@H]21 1578540679 1170726670 /nfs/dbraw/zinc/72/66/70/1170726670.db2.gz ZJFDAIVLXCYHST-BDAKNGLRSA-N 2 1 197.282 -0.502 20 0 ABADMP COC(=O)C1CC([NH2+][C@H](C)C[NH3+])C1 1578783780 1170727617 /nfs/dbraw/zinc/72/76/17/1170727617.db2.gz PUEQGCKNXDKRDN-JECWYVHBSA-N 2 1 186.255 -0.125 20 0 ABADMP C[NH2+]C[C@@H](O)C[N@H+]1CC[C@H](O)[C@@H]1C 1578654499 1170728071 /nfs/dbraw/zinc/72/80/71/1170728071.db2.gz RBPRJGZNQPXMHZ-YIZRAAEISA-N 2 1 188.271 -0.978 20 0 ABADMP COC(=O)C1CC([NH2+][C@@H](C)C[NH3+])C1 1578783781 1170728740 /nfs/dbraw/zinc/72/87/40/1170728740.db2.gz PUEQGCKNXDKRDN-KKMMWDRVSA-N 2 1 186.255 -0.125 20 0 ABADMP C[NH2+]CCC[N@H+]1C[C@H]2COC(=O)[C@H]2C1 1578686980 1170728793 /nfs/dbraw/zinc/72/87/93/1170728793.db2.gz IFSDKCGBULVMKT-IUCAKERBSA-N 2 1 198.266 -0.299 20 0 ABADMP C[NH2+]C[C@H](O)C[N@H+]1CC[C@H](O)[C@@H]1C 1578654498 1170729550 /nfs/dbraw/zinc/72/95/50/1170729550.db2.gz RBPRJGZNQPXMHZ-CIUDSAMLSA-N 2 1 188.271 -0.978 20 0 ABADMP CO[C@@H]1COC[C@H]1[NH2+]CC1C[NH2+]C1 1579125072 1170730789 /nfs/dbraw/zinc/73/07/89/1170730789.db2.gz BTPPIOKTOMCXII-RKDXNWHRSA-N 2 1 186.255 -0.791 20 0 ABADMP CO[C@@H]1CCOC[C@H]1[NH2+]C[C@H](C)[NH3+] 1579115151 1170731510 /nfs/dbraw/zinc/73/15/10/1170731510.db2.gz YNQPFQVZUQBDRV-DJLDLDEBSA-N 2 1 188.271 -0.273 20 0 ABADMP CO[C@@H]1COC[C@@H]1[NH2+]CC1C[NH2+]C1 1579125070 1170732677 /nfs/dbraw/zinc/73/26/77/1170732677.db2.gz BTPPIOKTOMCXII-DTWKUNHWSA-N 2 1 186.255 -0.791 20 0 ABADMP CO[C@@H]1CCOC[C@H]1[NH2+]C[C@@H](C)[NH3+] 1579115152 1170733589 /nfs/dbraw/zinc/73/35/89/1170733589.db2.gz YNQPFQVZUQBDRV-IWSPIJDZSA-N 2 1 188.271 -0.273 20 0 ABADMP C[C@H](C[NH3+])[NH2+][C@@H]1C[C@@H]2COC[C@@H]21 1579477071 1170735806 /nfs/dbraw/zinc/73/58/06/1170735806.db2.gz YAOOBSCCGPTASP-LURQLKTLSA-N 2 1 170.256 -0.042 20 0 ABADMP C[C@H]1[C@@H](O)CC[N@H+]1C[C@@H](O)CC[NH3+] 1579507773 1170735864 /nfs/dbraw/zinc/73/58/64/1170735864.db2.gz KYMNRQUKGAAHRO-CIUDSAMLSA-N 2 1 188.271 -0.849 20 0 ABADMP C[C@H]1[C@@H](O)CC[N@H+]1C[C@H](O)CC[NH3+] 1579507774 1170737301 /nfs/dbraw/zinc/73/73/01/1170737301.db2.gz KYMNRQUKGAAHRO-YIZRAAEISA-N 2 1 188.271 -0.849 20 0 ABADMP C[C@H]1[C@@H](O)CC[N@H+]1CC1C[NH2+]C1 1579507999 1170737901 /nfs/dbraw/zinc/73/79/01/1170737901.db2.gz RYIJAXBRGWVCPY-CBAPKCEASA-N 2 1 170.256 -0.339 20 0 ABADMP C[C@@H]1[C@H](C(=O)NC2C[NH2+]C2)CC[N@H+]1C 1579471349 1170738190 /nfs/dbraw/zinc/73/81/90/1170738190.db2.gz AROMCDKTNSTOCS-VXNVDRBHSA-N 2 1 197.282 -0.585 20 0 ABADMP C[C@H](C[NH3+])[NH2+][C@H]1C[C@@H]2COC[C@@H]21 1579477070 1170739369 /nfs/dbraw/zinc/73/93/69/1170739369.db2.gz YAOOBSCCGPTASP-HXFLIBJXSA-N 2 1 170.256 -0.042 20 0 ABADMP Cn1cc(C[NH2+][C@H]2C[C@@H]([NH3+])C2)cn1 1579963895 1170742943 /nfs/dbraw/zinc/74/29/43/1170742943.db2.gz BNOXQQJLMYKTGY-DTORHVGOSA-N 2 1 180.255 -0.001 20 0 ABADMP F[C@H]1C[C@H]2CN(C3C[NH2+]C3)CC[N@H+]2C1 1580026951 1170743977 /nfs/dbraw/zinc/74/39/77/1170743977.db2.gz JFUACRDWUVFMPE-IUCAKERBSA-N 2 1 199.273 -0.314 20 0 ABADMP Cn1cncc1C[NH2+][C@H]1C[C@@H]([NH3+])C1 1579985410 1170744303 /nfs/dbraw/zinc/74/43/03/1170744303.db2.gz BAWIPPKAUATFTD-OCAPTIKFSA-N 2 1 180.255 -0.001 20 0 ABADMP Cn1nccc1C[NH2+][C@H]1C[C@@H]([NH3+])C1 1580012739 1170744713 /nfs/dbraw/zinc/74/47/13/1170744713.db2.gz DHVAMEMRHZXRPE-OCAPTIKFSA-N 2 1 180.255 -0.001 20 0 ABADMP NC(=O)C1([NH2+]C[C@@H]2CCC[NH2+]C2)CC1 1580085913 1170745573 /nfs/dbraw/zinc/74/55/73/1170745573.db2.gz CZIPTTQVIZMQAC-MRVPVSSYSA-N 2 1 197.282 -0.407 20 0 ABADMP Cn1nncc1C[NH2+][C@H]1C[C@@H]([NH3+])C1 1580017006 1170746649 /nfs/dbraw/zinc/74/66/49/1170746649.db2.gz HZYJRRUEWCYETM-KNVOCYPGSA-N 2 1 181.243 -0.606 20 0 ABADMP [NH3+]C1CC([NH2+]CC(=O)N2CCCO2)C1 1580165293 1170750867 /nfs/dbraw/zinc/75/08/67/1170750867.db2.gz UNDJKRGEDFIESJ-UHFFFAOYSA-N 2 1 199.254 -0.770 20 0 ABADMP [NH3+][C@@H]1CCCC[C@H]1[NH2+]C[C@H](O)CO 1580372129 1170752444 /nfs/dbraw/zinc/75/24/44/1170752444.db2.gz YMXOPJJMAVSUCQ-DJLDLDEBSA-N 2 1 188.271 -0.801 20 0 ABADMP [NH3+]CC[N@@H+]1C[C@H]2CC[C@@H](O)[C@H]2C1 1580311006 1170753038 /nfs/dbraw/zinc/75/30/38/1170753038.db2.gz BFJOVLLKKKYQPW-HRDYMLBCSA-N 2 1 170.256 -0.352 20 0 ABADMP [NH3+]CC[N@H+]1C[C@H]2CC[C@@H](O)[C@H]2C1 1580311006 1170753047 /nfs/dbraw/zinc/75/30/47/1170753047.db2.gz BFJOVLLKKKYQPW-HRDYMLBCSA-N 2 1 170.256 -0.352 20 0 ABADMP [NH3+]CCC[N@H+]1CC[C@@]2(O)C[C@H]2C1 1580298652 1170753717 /nfs/dbraw/zinc/75/37/17/1170753717.db2.gz UIOFRONJRJYCHK-DTWKUNHWSA-N 2 1 170.256 -0.208 20 0 ABADMP [NH3+]CCN1CC[N@H+]2C[C@@H](F)C[C@H]2C1 1580311071 1170753948 /nfs/dbraw/zinc/75/39/48/1170753948.db2.gz FDPVCNHFEJQZOT-IUCAKERBSA-N 2 1 187.262 -0.327 20 0 ABADMP O=C1OC[C@@H]2C[N@@H+](CC3C[NH2+]C3)C[C@H]12 1580858613 1170761703 /nfs/dbraw/zinc/76/17/03/1170761703.db2.gz LOBFHSVTHOURTI-IUCAKERBSA-N 2 1 196.250 -0.689 20 0 ABADMP O[C@@H]1CC[C@H]1[NH2+]CC12CC(C[NH2+]1)C2 1580884588 1170765307 /nfs/dbraw/zinc/76/53/07/1170765307.db2.gz IFNXLZUOVONHNI-DSAQSWLYSA-N 2 1 182.267 -0.149 20 0 ABADMP OCC[NH2+][C@]12CCC[C@H]1[NH2+]CC2 1580884935 1170765762 /nfs/dbraw/zinc/76/57/62/1170765762.db2.gz VYYBJBVHRIAHHE-BDAKNGLRSA-N 2 1 170.256 -0.147 20 0 ABADMP O[C@@]12CC[N@H+](CC3C[NH2+]C3)C[C@@H]1C2 1580885587 1170766646 /nfs/dbraw/zinc/76/66/46/1170766646.db2.gz GBEKEWMEZVAYFJ-VHSXEESVSA-N 2 1 182.267 -0.338 20 0 ABADMP CC(C)[N@@H+](C)CCNC(N)=[NH2+] 2019313 571790265 /nfs/dbraw/zinc/79/02/65/571790265.db2.gz BMJXKPVACIHZGX-UHFFFAOYSA-N 2 1 158.249 -0.190 20 0 ABADMP CCNC(=O)CC[N@H+]1C[C@@H]([NH3+])[C@H](C)C1 300048139 571888424 /nfs/dbraw/zinc/88/84/24/571888424.db2.gz HVCRAKNBFSATAE-RKDXNWHRSA-N 2 1 199.298 -0.208 20 0 ABADMP CCNC(=O)CC[N@@H+]1C[C@@H]([NH3+])[C@H](C)C1 300048139 571888429 /nfs/dbraw/zinc/88/84/29/571888429.db2.gz HVCRAKNBFSATAE-RKDXNWHRSA-N 2 1 199.298 -0.208 20 0 ABADMP CNC(=O)CCC[N@H+]1C[C@@H]([NH3+])[C@H](C)C1 300049971 571888994 /nfs/dbraw/zinc/88/89/94/571888994.db2.gz WAKVRYUYTVWXLO-RKDXNWHRSA-N 2 1 199.298 -0.208 20 0 ABADMP CNC(=O)CCC[N@@H+]1C[C@@H]([NH3+])[C@H](C)C1 300049971 571888995 /nfs/dbraw/zinc/88/89/95/571888995.db2.gz WAKVRYUYTVWXLO-RKDXNWHRSA-N 2 1 199.298 -0.208 20 0 ABADMP C[C@H]([NH3+])[C@@]1(O)CC[N@@H+](C)C1 145196823 571890090 /nfs/dbraw/zinc/89/00/90/571890090.db2.gz XGFIRCNUIUDGOB-NKWVEPMBSA-N 2 1 144.218 -0.600 20 0 ABADMP CO[C@@H]1CC[N@@H+](CCOCC[NH3+])C1 234829476 571971070 /nfs/dbraw/zinc/97/10/70/571971070.db2.gz DTAVVHRQUICTFX-SECBINFHSA-N 2 1 188.271 -0.318 20 0 ABADMP C[C@@H](NCc1cncn1C)C(N)=O 82394033 572024836 /nfs/dbraw/zinc/02/48/36/572024836.db2.gz VQXGJSISRNGIQG-ZCFIWIBFSA-N 2 1 182.227 -0.617 20 0 ABADMP CN(C)C(=O)CNCc1cncn1C 82393945 572025111 /nfs/dbraw/zinc/02/51/11/572025111.db2.gz GHTOETLOFMULER-UHFFFAOYSA-N 2 1 196.254 -0.402 20 0 ABADMP CCNC(=O)C[NH2+]Cc1cncn1C 82393947 572025360 /nfs/dbraw/zinc/02/53/60/572025360.db2.gz WLXSRYZNVNZBDK-UHFFFAOYSA-N 2 1 196.254 -0.354 20 0 ABADMP C[NH2+]CCC[N@@H+](C)C[C@H](O)COC 42513712 572027148 /nfs/dbraw/zinc/02/71/48/572027148.db2.gz AZZSEBFXQQLSOH-VIFPVBQESA-N 2 1 190.287 -0.465 20 0 ABADMP C[NH+]1CCC([NH2+]CCC(N)=O)CC1 37267340 572107385 /nfs/dbraw/zinc/10/73/85/572107385.db2.gz IOGPXPMLPVOVDV-UHFFFAOYSA-N 2 1 185.271 -0.454 20 0 ABADMP C[C@H]([NH3+])CC(=O)NC[C@@H]1CC[N@@H+](C)C1 37484930 572158324 /nfs/dbraw/zinc/15/83/24/572158324.db2.gz JFNSNBSXLMDFCR-IUCAKERBSA-N 2 1 199.298 -0.208 20 0 ABADMP C[NH2+]CC(=O)NC[C@H]1CC[N@@H+](C)C1 37484913 572159515 /nfs/dbraw/zinc/15/95/15/572159515.db2.gz UUIORPLLCFYDIU-MRVPVSSYSA-N 2 1 185.271 -0.726 20 0 ABADMP C[NH2+]CC(=O)NC[C@@H]1CC[N@@H+](C)C1 37484912 572159728 /nfs/dbraw/zinc/15/97/28/572159728.db2.gz UUIORPLLCFYDIU-QMMMGPOBSA-N 2 1 185.271 -0.726 20 0 ABADMP C[N@H+]1CC[C@H](C[NH2+]CCC(N)=O)C1 37485044 572159847 /nfs/dbraw/zinc/15/98/47/572159847.db2.gz WGYVOEAMXPSEOY-MRVPVSSYSA-N 2 1 185.271 -0.597 20 0 ABADMP C[C@H]([NH3+])CC(=O)NC[C@H]1CC[N@@H+](C)C1 37484932 572160477 /nfs/dbraw/zinc/16/04/77/572160477.db2.gz JFNSNBSXLMDFCR-DTWKUNHWSA-N 2 1 199.298 -0.208 20 0 ABADMP C[N@H+]1CC[C@@H](C[NH2+]CCC(N)=O)C1 37485045 572160522 /nfs/dbraw/zinc/16/05/22/572160522.db2.gz WGYVOEAMXPSEOY-QMMMGPOBSA-N 2 1 185.271 -0.597 20 0 ABADMP CC[N@H+]1CC[C@H](C[NH2+]CCC(N)=O)C1 37484370 572162679 /nfs/dbraw/zinc/16/26/79/572162679.db2.gz VPBXRYVQXSWRAS-SECBINFHSA-N 2 1 199.298 -0.207 20 0 ABADMP CC[N@H+]1CC[C@@H](C[NH2+]CCC(N)=O)C1 37484371 572163927 /nfs/dbraw/zinc/16/39/27/572163927.db2.gz VPBXRYVQXSWRAS-VIFPVBQESA-N 2 1 199.298 -0.207 20 0 ABADMP C[N@H+]1CC[C@@H](CNC(=O)CC[NH3+])C1 37655384 572170705 /nfs/dbraw/zinc/17/07/05/572170705.db2.gz VNBWCNKISOASRJ-QMMMGPOBSA-N 2 1 185.271 -0.597 20 0 ABADMP C[C@H](O)C[NH2+]C[C@@H]1CC[N@@H+](C)C1 37687929 572175518 /nfs/dbraw/zinc/17/55/18/572175518.db2.gz WZWRZABVPAPFCA-IUCAKERBSA-N 2 1 172.272 -0.092 20 0 ABADMP C[C@H](O)C[NH2+]C[C@H]1CC[N@@H+](C)C1 37687931 572176024 /nfs/dbraw/zinc/17/60/24/572176024.db2.gz WZWRZABVPAPFCA-DTWKUNHWSA-N 2 1 172.272 -0.092 20 0 ABADMP C[NH2+]CCC[N@@H+](C)C[C@@H](C)O 39081405 572201500 /nfs/dbraw/zinc/20/15/00/572201500.db2.gz ZJQVJWUEHZKTEU-MRVPVSSYSA-N 2 1 160.261 -0.092 20 0 ABADMP C[NH2+]CCC[N@@H+](C)C[C@H](C)O 39081402 572202384 /nfs/dbraw/zinc/20/23/84/572202384.db2.gz ZJQVJWUEHZKTEU-QMMMGPOBSA-N 2 1 160.261 -0.092 20 0 ABADMP C[NH2+]C[C@@H]1CC[N@@H+](C[C@H](C)O)C1 234404199 572203442 /nfs/dbraw/zinc/20/34/42/572203442.db2.gz YAHNFMIQUDGCQS-IUCAKERBSA-N 2 1 172.272 -0.092 20 0 ABADMP CNC(=O)C[N@@H+]1CCC[C@H](C[NH3+])C1 19843116 572203700 /nfs/dbraw/zinc/20/37/00/572203700.db2.gz HQWNJLQEXASMQH-MRVPVSSYSA-N 2 1 185.271 -0.597 20 0 ABADMP CNC(=O)C[N@H+]1CCC[C@H](C[NH3+])C1 19843116 572203703 /nfs/dbraw/zinc/20/37/03/572203703.db2.gz HQWNJLQEXASMQH-MRVPVSSYSA-N 2 1 185.271 -0.597 20 0 ABADMP CNC(=O)C[N@@H+]1CCC[C@@H](C[NH3+])C1 19843114 572204494 /nfs/dbraw/zinc/20/44/94/572204494.db2.gz HQWNJLQEXASMQH-QMMMGPOBSA-N 2 1 185.271 -0.597 20 0 ABADMP CNC(=O)C[N@H+]1CCC[C@@H](C[NH3+])C1 19843114 572204495 /nfs/dbraw/zinc/20/44/95/572204495.db2.gz HQWNJLQEXASMQH-QMMMGPOBSA-N 2 1 185.271 -0.597 20 0 ABADMP CC(C)(C)[C@@H](C[NH3+])[NH2+]CCO 83758127 572394569 /nfs/dbraw/zinc/39/45/69/572394569.db2.gz PELZVNPBBJPOIG-SSDOTTSWSA-N 2 1 160.261 -0.058 20 0 ABADMP CC(C)(C)[C@H](C[NH3+])[NH2+]CCO 83758128 572394667 /nfs/dbraw/zinc/39/46/67/572394667.db2.gz PELZVNPBBJPOIG-ZETCQYMHSA-N 2 1 160.261 -0.058 20 0 ABADMP C[C@H](C(N)=O)[N@@H+]1CCC[C@H](C[NH3+])C1 44531387 572441843 /nfs/dbraw/zinc/44/18/43/572441843.db2.gz VJHJJACGXMDQJG-HTQZYQBOSA-N 2 1 185.271 -0.469 20 0 ABADMP C[C@H](C(N)=O)[N@H+]1CCC[C@H](C[NH3+])C1 44531387 572441849 /nfs/dbraw/zinc/44/18/49/572441849.db2.gz VJHJJACGXMDQJG-HTQZYQBOSA-N 2 1 185.271 -0.469 20 0 ABADMP C[N@H+]1CCCN(C(=O)[C@H]2C[C@H]2[NH3+])CC1 250596409 572494405 /nfs/dbraw/zinc/49/44/05/572494405.db2.gz IURQFTKVFANMBD-DTWKUNHWSA-N 2 1 197.282 -0.502 20 0 ABADMP COC[C@H](O)C[N@@H+](C)C1CC([NH3+])C1 87653393 572638450 /nfs/dbraw/zinc/63/84/50/572638450.db2.gz BRYDSJWQCWZKFQ-AMDVSUOASA-N 2 1 188.271 -0.585 20 0 ABADMP CCNC(=O)C[NH2+]C[C@@H]1CCC[NH2+]C1 87646446 572643805 /nfs/dbraw/zinc/64/38/05/572643805.db2.gz VMRGYANFVXZIDH-SECBINFHSA-N 2 1 199.298 -0.288 20 0 ABADMP OCC[NH2+]C1CC[NH+](CCO)CC1 116414033 572687724 /nfs/dbraw/zinc/68/77/24/572687724.db2.gz BTBKNTQXGAFTLI-UHFFFAOYSA-N 2 1 188.271 -0.975 20 0 ABADMP CNC(=[NH2+])NCC[N@H+]1CC=CCC1 307622529 572700300 /nfs/dbraw/zinc/70/03/00/572700300.db2.gz CRLBFURJRVTROF-UHFFFAOYSA-N 2 1 182.271 -0.008 20 0 ABADMP CNC(=[NH2+])NCC[N@@H+]1CC=CCC1 307622529 572700302 /nfs/dbraw/zinc/70/03/02/572700302.db2.gz CRLBFURJRVTROF-UHFFFAOYSA-N 2 1 182.271 -0.008 20 0 ABADMP C[N@H+](CCF)CCN1CC[NH2+]CC1 87776595 572711881 /nfs/dbraw/zinc/71/18/81/572711881.db2.gz XXLNAHYANXJJPY-UHFFFAOYSA-N 2 1 189.278 -0.207 20 0 ABADMP C[N@@H+](CCF)CCN1CC[NH2+]CC1 87776595 572711884 /nfs/dbraw/zinc/71/18/84/572711884.db2.gz XXLNAHYANXJJPY-UHFFFAOYSA-N 2 1 189.278 -0.207 20 0 ABADMP C[C@H](O)C[NH2+]Cc1c[nH]cn1 54764058 572722602 /nfs/dbraw/zinc/72/26/02/572722602.db2.gz NSTHKSVMCGHRFN-LURJTMIESA-N 2 1 155.201 -0.120 20 0 ABADMP C[C@H](CO)[NH2+]Cc1c[nH]cn1 54764065 572724456 /nfs/dbraw/zinc/72/44/56/572724456.db2.gz IVQLUFHBLZAZFS-ZCFIWIBFSA-N 2 1 155.201 -0.120 20 0 ABADMP C[NH+](C)CC[C@@H]([NH3+])CO 70884697 572754261 /nfs/dbraw/zinc/75/42/61/572754261.db2.gz LXHODDCRRWSDQF-ZCFIWIBFSA-N 2 1 132.207 -0.742 20 0 ABADMP C[NH+](C)CC[C@H]([NH3+])CO 70884692 572753494 /nfs/dbraw/zinc/75/34/94/572753494.db2.gz LXHODDCRRWSDQF-LURJTMIESA-N 2 1 132.207 -0.742 20 0 ABADMP C[NH2+]C[C@@H]1CC[N@@H+](CCO)C1 71147424 572797140 /nfs/dbraw/zinc/79/71/40/572797140.db2.gz CGIZRVSMCFBFPO-QMMMGPOBSA-N 2 1 158.245 -0.480 20 0 ABADMP C[NH2+]C[C@H]1CC[N@@H+](CCO)C1 71147427 572799438 /nfs/dbraw/zinc/79/94/38/572799438.db2.gz CGIZRVSMCFBFPO-MRVPVSSYSA-N 2 1 158.245 -0.480 20 0 ABADMP C[N@H+](CC(N)=O)C[C@H]1CC[C@@H]([NH3+])C1 308147271 572857620 /nfs/dbraw/zinc/85/76/20/572857620.db2.gz ZREBDWSDMCNYAT-JGVFFNPUSA-N 2 1 185.271 -0.469 20 0 ABADMP [NH3+]CC[NH2+]CCCCO 50523711 572907916 /nfs/dbraw/zinc/90/79/16/572907916.db2.gz BREALZQYMJKZGJ-UHFFFAOYSA-N 2 1 132.207 -0.693 20 0 ABADMP NC(=[NH2+])NC[C@@H]1C[N@H+]2CCC[C@@H]2CO1 82393526 573025523 /nfs/dbraw/zinc/02/55/23/573025523.db2.gz UDYIKFSNNSFXBN-HTQZYQBOSA-N 2 1 198.270 -0.667 20 0 ABADMP C[N@H+]1CCN(C(=O)CC[NH3+])CC1(C)C 82483974 573067225 /nfs/dbraw/zinc/06/72/25/573067225.db2.gz BDBWGJFJSLAVLR-UHFFFAOYSA-N 2 1 199.298 -0.112 20 0 ABADMP C[C@H]([NH3+])C(=O)N1CC[N@H+](C)C(C)(C)C1 82484822 573068774 /nfs/dbraw/zinc/06/87/74/573068774.db2.gz BGGJGLYNMUEUSA-QMMMGPOBSA-N 2 1 199.298 -0.114 20 0 ABADMP C[C@H]([NH3+])C(=O)N1CC[N@@H+](C)C(C)(C)C1 82484822 573068779 /nfs/dbraw/zinc/06/87/79/573068779.db2.gz BGGJGLYNMUEUSA-QMMMGPOBSA-N 2 1 199.298 -0.114 20 0 ABADMP C[C@@H]([NH3+])C(=O)N1CC[N@H+](C)C(C)(C)C1 82484823 573069777 /nfs/dbraw/zinc/06/97/77/573069777.db2.gz BGGJGLYNMUEUSA-MRVPVSSYSA-N 2 1 199.298 -0.114 20 0 ABADMP C[C@@H]([NH3+])C(=O)N1CC[N@@H+](C)C(C)(C)C1 82484823 573069781 /nfs/dbraw/zinc/06/97/81/573069781.db2.gz BGGJGLYNMUEUSA-MRVPVSSYSA-N 2 1 199.298 -0.114 20 0 ABADMP C[C@H]([NH3+])C(=O)N1CC[N@H+](C)[C@H](C)C1 82484692 573070193 /nfs/dbraw/zinc/07/01/93/573070193.db2.gz FWZVZRKUAGMWSM-SFYZADRCSA-N 2 1 185.271 -0.504 20 0 ABADMP C[C@H]([NH3+])C(=O)N1CC[N@@H+](C)[C@H](C)C1 82484692 573070198 /nfs/dbraw/zinc/07/01/98/573070198.db2.gz FWZVZRKUAGMWSM-SFYZADRCSA-N 2 1 185.271 -0.504 20 0 ABADMP C[N@@H+]1CCN(C(=O)C[NH3+])CC1(C)C 82484815 573070248 /nfs/dbraw/zinc/07/02/48/573070248.db2.gz DPOSWZDSZRVRNW-UHFFFAOYSA-N 2 1 185.271 -0.502 20 0 ABADMP C[N@H+]1CCN(C(=O)C[NH3+])CC1(C)C 82484815 573070253 /nfs/dbraw/zinc/07/02/53/573070253.db2.gz DPOSWZDSZRVRNW-UHFFFAOYSA-N 2 1 185.271 -0.502 20 0 ABADMP [NH3+][C@]12C[NH2+]CC[C@H]1C2 144041398 573120373 /nfs/dbraw/zinc/12/03/73/573120373.db2.gz VAQYLZQUNFNAQN-NTSWFWBYSA-N 2 1 112.176 -0.303 20 0 ABADMP [NH3+]CC[NH2+][C@H]1CCCNC(=O)C1 82667562 573150173 /nfs/dbraw/zinc/15/01/73/573150173.db2.gz PJJBXXYDPWPBPW-ZETCQYMHSA-N 2 1 171.244 -0.797 20 0 ABADMP [NH3+]CC[NH2+][C@@H]1CCCNC(=O)C1 82667563 573152488 /nfs/dbraw/zinc/15/24/88/573152488.db2.gz PJJBXXYDPWPBPW-SSDOTTSWSA-N 2 1 171.244 -0.797 20 0 ABADMP CNC(=O)C[N@@H+](C)C1CCC([NH3+])CC1 85870096 573174126 /nfs/dbraw/zinc/17/41/26/573174126.db2.gz GJHPZKFXZRHARM-UHFFFAOYSA-N 2 1 199.298 -0.066 20 0 ABADMP C[N@@H+](CC(N)=O)C1CCC([NH3+])CC1 85869696 573174322 /nfs/dbraw/zinc/17/43/22/573174322.db2.gz GTSOBWDCRUUMQK-UHFFFAOYSA-N 2 1 185.271 -0.327 20 0 ABADMP C[NH+](C)[C@@H]1[C@@H]2C[NH2+]C[C@@H]21 238302647 573197280 /nfs/dbraw/zinc/19/72/80/573197280.db2.gz OJQACUULHAUXBI-KVSKUHBBSA-N 2 1 126.203 -0.234 20 0 ABADMP C[N@@H+]1CCO[C@@H](COC2C[NH2+]C2)C1 86006678 573227368 /nfs/dbraw/zinc/22/73/68/573227368.db2.gz ORHILNQRUCQIEU-SECBINFHSA-N 2 1 186.255 -0.695 20 0 ABADMP C[N@H+]1CCO[C@@H](COC2C[NH2+]C2)C1 86006678 573227376 /nfs/dbraw/zinc/22/73/76/573227376.db2.gz ORHILNQRUCQIEU-SECBINFHSA-N 2 1 186.255 -0.695 20 0 ABADMP CN(C[C@H]1CCC[N@H+]1C)C1C[NH2+]C1 86188786 573288695 /nfs/dbraw/zinc/28/86/95/573288695.db2.gz XSYZXTROECSJPH-SECBINFHSA-N 2 1 183.299 -0.016 20 0 ABADMP [NH3+]CCCCCC[N@@H+]1CCNC(=O)C1 308559066 573352351 /nfs/dbraw/zinc/35/23/51/573352351.db2.gz DALZNLYOUIRPRA-UHFFFAOYSA-N 2 1 199.298 -0.063 20 0 ABADMP [NH3+]CCCCCC[N@H+]1CCNC(=O)C1 308559066 573352355 /nfs/dbraw/zinc/35/23/55/573352355.db2.gz DALZNLYOUIRPRA-UHFFFAOYSA-N 2 1 199.298 -0.063 20 0 ABADMP [NH3+]CCC(=O)NCC[N@@H+]1CC=CCC1 392944669 573499643 /nfs/dbraw/zinc/49/96/43/573499643.db2.gz JFHXKFMFOBAJSB-UHFFFAOYSA-N 2 1 197.282 -0.287 20 0 ABADMP C[C@@H](N[C@H]1CC[N@@H+](C)C1)C1C[NH2+]C1 686247103 573553739 /nfs/dbraw/zinc/55/37/39/573553739.db2.gz UPLNGNQJELPDCU-SCZZXKLOSA-N 2 1 183.299 -0.112 20 0 ABADMP C[C@@H]([NH2+][C@H]1CCN(C)C1)C1C[NH2+]C1 686247103 573553745 /nfs/dbraw/zinc/55/37/45/573553745.db2.gz UPLNGNQJELPDCU-SCZZXKLOSA-N 2 1 183.299 -0.112 20 0 ABADMP C[C@H](N[C@H]1CC[N@@H+](C)C1)C1C[NH2+]C1 686247105 573554098 /nfs/dbraw/zinc/55/40/98/573554098.db2.gz UPLNGNQJELPDCU-WPRPVWTQSA-N 2 1 183.299 -0.112 20 0 ABADMP C[C@H]([NH2+][C@H]1CCN(C)C1)C1C[NH2+]C1 686247105 573554104 /nfs/dbraw/zinc/55/41/04/573554104.db2.gz UPLNGNQJELPDCU-WPRPVWTQSA-N 2 1 183.299 -0.112 20 0 ABADMP C[C@H](N[C@@H]1CC[N@@H+](C)C1)C1C[NH2+]C1 686247104 573554242 /nfs/dbraw/zinc/55/42/42/573554242.db2.gz UPLNGNQJELPDCU-WCBMZHEXSA-N 2 1 183.299 -0.112 20 0 ABADMP C[C@H]([NH2+][C@@H]1CCN(C)C1)C1C[NH2+]C1 686247104 573554246 /nfs/dbraw/zinc/55/42/46/573554246.db2.gz UPLNGNQJELPDCU-WCBMZHEXSA-N 2 1 183.299 -0.112 20 0 ABADMP C[C@@H](N[C@@H]1CC[N@@H+](C)C1)C1C[NH2+]C1 686247101 573554349 /nfs/dbraw/zinc/55/43/49/573554349.db2.gz UPLNGNQJELPDCU-PSASIEDQSA-N 2 1 183.299 -0.112 20 0 ABADMP C[C@@H]([NH2+][C@@H]1CCN(C)C1)C1C[NH2+]C1 686247101 573554351 /nfs/dbraw/zinc/55/43/51/573554351.db2.gz UPLNGNQJELPDCU-PSASIEDQSA-N 2 1 183.299 -0.112 20 0 ABADMP [NH3+]CC[C@H]1CC[N@@H+](CCO)C1 107456078 573615031 /nfs/dbraw/zinc/61/50/31/573615031.db2.gz WGQQKDVHKJUTFX-QMMMGPOBSA-N 2 1 158.245 -0.351 20 0 ABADMP [NH3+]CC[C@@H]1CC[N@@H+](CCO)C1 107456076 573618478 /nfs/dbraw/zinc/61/84/78/573618478.db2.gz WGQQKDVHKJUTFX-MRVPVSSYSA-N 2 1 158.245 -0.351 20 0 ABADMP NCC[N@H+]1CC[C@@H](CC[NH3+])C1 107804084 573652415 /nfs/dbraw/zinc/65/24/15/573652415.db2.gz RFJQQPFQANKPHR-MRVPVSSYSA-N 3 1 157.261 -0.384 20 0 ABADMP [NH3+]CC[C@@H]1CC[N@H+](CC[NH3+])C1 107804084 573652421 /nfs/dbraw/zinc/65/24/21/573652421.db2.gz RFJQQPFQANKPHR-MRVPVSSYSA-N 2 1 157.261 -0.384 20 0 ABADMP [NH3+]CC[C@@H]1CC[N@@H+](CC[NH3+])C1 107804084 573652427 /nfs/dbraw/zinc/65/24/27/573652427.db2.gz RFJQQPFQANKPHR-MRVPVSSYSA-N 3 1 157.261 -0.384 20 0 ABADMP [NH3+]CC[C@@H]1CCN(CC[NH3+])C1 107804084 573652431 /nfs/dbraw/zinc/65/24/31/573652431.db2.gz RFJQQPFQANKPHR-MRVPVSSYSA-N 2 1 157.261 -0.384 20 0 ABADMP C[N@H+]1CC[C@H](CNC(=O)C2([NH3+])CC2)C1 83834685 573672142 /nfs/dbraw/zinc/67/21/42/573672142.db2.gz MNDHVTYIVQEKED-MRVPVSSYSA-N 2 1 197.282 -0.454 20 0 ABADMP C[N@H+]1CC[C@@H](CNC(=O)C2([NH3+])CC2)C1 83834687 573674182 /nfs/dbraw/zinc/67/41/82/573674182.db2.gz MNDHVTYIVQEKED-QMMMGPOBSA-N 2 1 197.282 -0.454 20 0 ABADMP C[C@@H]1C[N@@H+](CCO)CC[C@@H]1[NH3+] 86886473 573676795 /nfs/dbraw/zinc/67/67/95/573676795.db2.gz XCWCPRFHVMGTAP-SFYZADRCSA-N 2 1 158.245 -0.352 20 0 ABADMP C[C@H](O)[C@H](C)[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 87141049 573796533 /nfs/dbraw/zinc/79/65/33/573796533.db2.gz QEJFORRNLPGXJO-AATLWQCWSA-N 2 1 184.283 -0.093 20 0 ABADMP C[C@@H]([C@@H](C)O)[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 87141044 573797732 /nfs/dbraw/zinc/79/77/32/573797732.db2.gz QEJFORRNLPGXJO-QCLAVDOMSA-N 2 1 184.283 -0.093 20 0 ABADMP C[C@H](O)[C@@H](C)[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 87141052 573798245 /nfs/dbraw/zinc/79/82/45/573798245.db2.gz QEJFORRNLPGXJO-RGOKHQFPSA-N 2 1 184.283 -0.093 20 0 ABADMP C[NH2+]CCC(=O)NC[C@@H]1CC[N@@H+](C)C1 43604474 573860281 /nfs/dbraw/zinc/86/02/81/573860281.db2.gz WPUGYLPRVYVSCV-VIFPVBQESA-N 2 1 199.298 -0.336 20 0 ABADMP C[NH2+]CC(=O)NC[C@H]1CCCC[N@H+]1C 44564556 573915750 /nfs/dbraw/zinc/91/57/50/573915750.db2.gz IHVPVUIYYARODE-SECBINFHSA-N 2 1 199.298 -0.194 20 0 ABADMP C[N@H+]1CCCC[C@@H]1CNC(=O)CC[NH3+] 44564301 573917633 /nfs/dbraw/zinc/91/76/33/573917633.db2.gz FBCDMOXUSXGBKU-SECBINFHSA-N 2 1 199.298 -0.064 20 0 ABADMP C[N@H+]1CCCC[C@H]1CNC(=O)CC[NH3+] 44564303 573917976 /nfs/dbraw/zinc/91/79/76/573917976.db2.gz FBCDMOXUSXGBKU-VIFPVBQESA-N 2 1 199.298 -0.064 20 0 ABADMP CC[NH2+]CC(=O)NC[C@H]1CC[N@@H+](C)C1 44649388 573919359 /nfs/dbraw/zinc/91/93/59/573919359.db2.gz JJLUTEXYZFKRCZ-SECBINFHSA-N 2 1 199.298 -0.336 20 0 ABADMP CC[NH2+]CC(=O)N1CC[NH+](CC)CC1 44646775 573920065 /nfs/dbraw/zinc/92/00/65/573920065.db2.gz ZGLQKDKLDUGRNO-UHFFFAOYSA-N 2 1 199.298 -0.240 20 0 ABADMP CC[NH2+]CC(=O)NC[C@@H]1CC[N@@H+](C)C1 44649385 573924724 /nfs/dbraw/zinc/92/47/24/573924724.db2.gz JJLUTEXYZFKRCZ-VIFPVBQESA-N 2 1 199.298 -0.336 20 0 ABADMP C[C@H](C[NH3+])C(=O)NC[C@@H]1CC[N@@H+](C)C1 44802734 573927684 /nfs/dbraw/zinc/92/76/84/573927684.db2.gz UPWLFXKXHDPPIP-BDAKNGLRSA-N 2 1 199.298 -0.351 20 0 ABADMP [NH3+]C[C@@H]1C[C@@H]1C(=O)NCc1cnc[nH]1 715079701 573944156 /nfs/dbraw/zinc/94/41/56/573944156.db2.gz YWKOQZNXCSCTDD-XPUUQOCRSA-N 2 1 194.238 -0.379 20 0 ABADMP COC[C@H](O)C[N@@H+](C)CCC[NH3+] 42499271 573962178 /nfs/dbraw/zinc/96/21/78/573962178.db2.gz DFCCVLWBRGQOEY-MRVPVSSYSA-N 2 1 176.260 -0.726 20 0 ABADMP C[NH2+]CCC[N@@H+](C)C[C@@H](O)COC 42513714 573970316 /nfs/dbraw/zinc/97/03/16/573970316.db2.gz AZZSEBFXQQLSOH-SECBINFHSA-N 2 1 190.287 -0.465 20 0 ABADMP C[C@@H](O)C[N@@H+](C)C1CC([NH3+])C1 87653479 573998624 /nfs/dbraw/zinc/99/86/24/573998624.db2.gz OLWCSXGLQKWRJA-JECWYVHBSA-N 2 1 158.245 -0.211 20 0 ABADMP C[C@H](O)C[N@@H+](C)C1CC([NH3+])C1 87653478 573999727 /nfs/dbraw/zinc/99/97/27/573999727.db2.gz OLWCSXGLQKWRJA-KKMMWDRVSA-N 2 1 158.245 -0.211 20 0 ABADMP C[C@H]([NH3+])C(=O)N1CCC[N@@H+](C)CC1 20217839 486714192 /nfs/dbraw/zinc/71/41/92/486714192.db2.gz RJZKUNQHYCIFCL-QMMMGPOBSA-N 2 1 185.271 -0.502 20 0 ABADMP C[NH2+]CC(=O)N1CCC[N@@H+](C)CC1 20217840 486714291 /nfs/dbraw/zinc/71/42/91/486714291.db2.gz NMCNZPOUNQLEOX-UHFFFAOYSA-N 2 1 185.271 -0.630 20 0 ABADMP C[C@H](C(=O)NC1CC1)[N@H+](C)CCC[NH3+] 20420012 486714964 /nfs/dbraw/zinc/71/49/64/486714964.db2.gz WNEMLAWMMKXKKZ-MRVPVSSYSA-N 2 1 199.298 -0.066 20 0 ABADMP C[C@H](C(=O)NC1CC1)[N@@H+](C)CCC[NH3+] 20420012 486714968 /nfs/dbraw/zinc/71/49/68/486714968.db2.gz WNEMLAWMMKXKKZ-MRVPVSSYSA-N 2 1 199.298 -0.066 20 0 ABADMP C[C@@H](C(N)=O)[N@H+](C)CCC[NH3+] 20420017 486715000 /nfs/dbraw/zinc/71/50/00/486715000.db2.gz LGHITCMXTAPZJF-LURJTMIESA-N 2 1 159.233 -0.859 20 0 ABADMP C[C@@H](C(N)=O)[N@@H+](C)CCC[NH3+] 20420017 486715002 /nfs/dbraw/zinc/71/50/02/486715002.db2.gz LGHITCMXTAPZJF-LURJTMIESA-N 2 1 159.233 -0.859 20 0 ABADMP C[C@@H](C(=O)N(C)C)[N@H+](C)CCC[NH3+] 20420053 486715010 /nfs/dbraw/zinc/71/50/10/486715010.db2.gz ZKLSDHGKCAMAQM-QMMMGPOBSA-N 2 1 187.287 -0.256 20 0 ABADMP C[C@@H](C(=O)N(C)C)[N@@H+](C)CCC[NH3+] 20420053 486715014 /nfs/dbraw/zinc/71/50/14/486715014.db2.gz ZKLSDHGKCAMAQM-QMMMGPOBSA-N 2 1 187.287 -0.256 20 0 ABADMP C[C@H](C(N)=O)[N@H+](C)CCC[NH3+] 20420016 486715033 /nfs/dbraw/zinc/71/50/33/486715033.db2.gz LGHITCMXTAPZJF-ZCFIWIBFSA-N 2 1 159.233 -0.859 20 0 ABADMP C[C@H](C(N)=O)[N@@H+](C)CCC[NH3+] 20420016 486715037 /nfs/dbraw/zinc/71/50/37/486715037.db2.gz LGHITCMXTAPZJF-ZCFIWIBFSA-N 2 1 159.233 -0.859 20 0 ABADMP C[C@@H](C(=O)NC1CC1)[N@H+](C)CCC[NH3+] 20420013 486715045 /nfs/dbraw/zinc/71/50/45/486715045.db2.gz WNEMLAWMMKXKKZ-QMMMGPOBSA-N 2 1 199.298 -0.066 20 0 ABADMP C[C@@H](C(=O)NC1CC1)[N@@H+](C)CCC[NH3+] 20420013 486715046 /nfs/dbraw/zinc/71/50/46/486715046.db2.gz WNEMLAWMMKXKKZ-QMMMGPOBSA-N 2 1 199.298 -0.066 20 0 ABADMP C[C@H](C(=O)N(C)C)[N@H+](C)CCC[NH3+] 20420052 486715060 /nfs/dbraw/zinc/71/50/60/486715060.db2.gz ZKLSDHGKCAMAQM-MRVPVSSYSA-N 2 1 187.287 -0.256 20 0 ABADMP C[C@H](C(=O)N(C)C)[N@@H+](C)CCC[NH3+] 20420052 486715063 /nfs/dbraw/zinc/71/50/63/486715063.db2.gz ZKLSDHGKCAMAQM-MRVPVSSYSA-N 2 1 187.287 -0.256 20 0 ABADMP CCCC[N@H+](CCC[NH3+])CC(N)=O 42690888 486726941 /nfs/dbraw/zinc/72/69/41/486726941.db2.gz FIVCDNAWAXPFCA-UHFFFAOYSA-N 2 1 187.287 -0.077 20 0 ABADMP CCCC[N@@H+](CCC[NH3+])CC(N)=O 42690888 486726946 /nfs/dbraw/zinc/72/69/46/486726946.db2.gz FIVCDNAWAXPFCA-UHFFFAOYSA-N 2 1 187.287 -0.077 20 0 ABADMP C[C@H](C[NH3+])C(=O)NCC[N@@H+](C)C1CC1 61995899 486763730 /nfs/dbraw/zinc/76/37/30/486763730.db2.gz RUKAFRAXGOXJDR-MRVPVSSYSA-N 2 1 199.298 -0.208 20 0 ABADMP C[C@@H](C[NH3+])C(=O)NCC[N@@H+](C)C1CC1 61995895 486763905 /nfs/dbraw/zinc/76/39/05/486763905.db2.gz RUKAFRAXGOXJDR-QMMMGPOBSA-N 2 1 199.298 -0.208 20 0 ABADMP C[NH2+]CCC(=O)NCC[N@@H+](C)C1CC1 62010160 486764046 /nfs/dbraw/zinc/76/40/46/486764046.db2.gz ZJNIQWBBKLMTRG-UHFFFAOYSA-N 2 1 199.298 -0.194 20 0 ABADMP C[C@@H]([NH3+])CC(=O)NCC[N@@H+](C)C1CC1 62010206 486764207 /nfs/dbraw/zinc/76/42/07/486764207.db2.gz KATVUOBYQIUTIK-MRVPVSSYSA-N 2 1 199.298 -0.066 20 0 ABADMP C[NH2+][C@@H](C)C(=O)NCC[N@@H+](C)C1CC1 62010211 486764349 /nfs/dbraw/zinc/76/43/49/486764349.db2.gz FWGLDGSSFLKYOU-QMMMGPOBSA-N 2 1 199.298 -0.195 20 0 ABADMP C[C@H]([NH3+])CC(=O)NCC[N@@H+](C)C1CC1 62010205 486764861 /nfs/dbraw/zinc/76/48/61/486764861.db2.gz KATVUOBYQIUTIK-QMMMGPOBSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[C@@H](C(N)=O)[N@@H+]1CC[C@H](C[NH2+]C)C1 70800150 486793441 /nfs/dbraw/zinc/79/34/41/486793441.db2.gz UHISENNFGOFLSZ-BDAKNGLRSA-N 2 1 199.298 -0.208 20 0 ABADMP CC[C@@H](C(N)=O)[N@H+]1CC[C@H](C[NH2+]C)C1 70800150 486793447 /nfs/dbraw/zinc/79/34/47/486793447.db2.gz UHISENNFGOFLSZ-BDAKNGLRSA-N 2 1 199.298 -0.208 20 0 ABADMP CC[C@H](C(N)=O)[N@@H+]1CC[C@H](C[NH2+]C)C1 70800152 486793657 /nfs/dbraw/zinc/79/36/57/486793657.db2.gz UHISENNFGOFLSZ-RKDXNWHRSA-N 2 1 199.298 -0.208 20 0 ABADMP CC[C@H](C(N)=O)[N@H+]1CC[C@H](C[NH2+]C)C1 70800152 486793661 /nfs/dbraw/zinc/79/36/61/486793661.db2.gz UHISENNFGOFLSZ-RKDXNWHRSA-N 2 1 199.298 -0.208 20 0 ABADMP C[N@@H+](CCNC(=O)C[NH3+])C1CCCC1 70946085 486797144 /nfs/dbraw/zinc/79/71/44/486797144.db2.gz CVPMYQSOSJYYGX-UHFFFAOYSA-N 2 1 199.298 -0.064 20 0 ABADMP C[C@H](C[NH3+])NC(=O)[C@H]1CCCC[N@H+]1C 82241613 486807450 /nfs/dbraw/zinc/80/74/50/486807450.db2.gz XIMYUVODCGZYFP-RKDXNWHRSA-N 2 1 199.298 -0.066 20 0 ABADMP C[C@H]([NH3+])CNC(=O)[C@H]1CCCC[N@H+]1C 82241608 486807534 /nfs/dbraw/zinc/80/75/34/486807534.db2.gz RCSJZUMIJNNERD-DTWKUNHWSA-N 2 1 199.298 -0.066 20 0 ABADMP C[C@@H]([NH3+])CNC(=O)[C@@H]1CCCC[N@H+]1C 82241607 486807577 /nfs/dbraw/zinc/80/75/77/486807577.db2.gz RCSJZUMIJNNERD-BDAKNGLRSA-N 2 1 199.298 -0.066 20 0 ABADMP C[C@@H]([NH3+])CNC(=O)[C@H]1CCCC[N@H+]1C 82241609 486807607 /nfs/dbraw/zinc/80/76/07/486807607.db2.gz RCSJZUMIJNNERD-RKDXNWHRSA-N 2 1 199.298 -0.066 20 0 ABADMP C[C@H]([NH3+])CNC(=O)[C@@H]1CCCC[N@H+]1C 82241606 486807748 /nfs/dbraw/zinc/80/77/48/486807748.db2.gz RCSJZUMIJNNERD-IUCAKERBSA-N 2 1 199.298 -0.066 20 0 ABADMP C[N@H+]1CCCC[C@H]1C(=O)NCC[NH3+] 82241605 486807864 /nfs/dbraw/zinc/80/78/64/486807864.db2.gz FVPCBMMBTGOFJE-QMMMGPOBSA-N 2 1 185.271 -0.454 20 0 ABADMP C[C@H](C[NH3+])NC(=O)[C@@H]1CCCC[N@H+]1C 82241611 486807889 /nfs/dbraw/zinc/80/78/89/486807889.db2.gz XIMYUVODCGZYFP-BDAKNGLRSA-N 2 1 199.298 -0.066 20 0 ABADMP C[N@H+]1CCCC[C@@H]1C(=O)NCC[NH3+] 82241604 486807974 /nfs/dbraw/zinc/80/79/74/486807974.db2.gz FVPCBMMBTGOFJE-MRVPVSSYSA-N 2 1 185.271 -0.454 20 0 ABADMP C[NH+]1CCN(C(=O)CC(C)(C)[NH3+])CC1 82249001 486808920 /nfs/dbraw/zinc/80/89/20/486808920.db2.gz XIJUCCFETNSQBO-UHFFFAOYSA-N 2 1 199.298 -0.112 20 0 ABADMP CNC(=O)C[N@@H+]1CCCC[C@H]1CC[NH3+] 82594537 486819316 /nfs/dbraw/zinc/81/93/16/486819316.db2.gz GDQLIQZYPSVYAG-VIFPVBQESA-N 2 1 199.298 -0.064 20 0 ABADMP CNC(=O)C[N@H+]1CCCC[C@H]1CC[NH3+] 82594537 486819320 /nfs/dbraw/zinc/81/93/20/486819320.db2.gz GDQLIQZYPSVYAG-VIFPVBQESA-N 2 1 199.298 -0.064 20 0 ABADMP CNC(=O)C[N@@H+]1CCCC[C@@H]1CC[NH3+] 82594535 486819768 /nfs/dbraw/zinc/81/97/68/486819768.db2.gz GDQLIQZYPSVYAG-SECBINFHSA-N 2 1 199.298 -0.064 20 0 ABADMP CNC(=O)C[N@H+]1CCCC[C@@H]1CC[NH3+] 82594535 486819774 /nfs/dbraw/zinc/81/97/74/486819774.db2.gz GDQLIQZYPSVYAG-SECBINFHSA-N 2 1 199.298 -0.064 20 0 ABADMP C[C@@H]([NH3+])[C@@H]1CCC[N@H+](CC(N)=O)C1 82645591 486821545 /nfs/dbraw/zinc/82/15/45/486821545.db2.gz DLNKOOWAXNWZDL-HTQZYQBOSA-N 2 1 185.271 -0.469 20 0 ABADMP C[C@@H]([NH3+])[C@@H]1CCC[N@@H+](CC(N)=O)C1 82645591 486821549 /nfs/dbraw/zinc/82/15/49/486821549.db2.gz DLNKOOWAXNWZDL-HTQZYQBOSA-N 2 1 185.271 -0.469 20 0 ABADMP C[C@H]([NH3+])[C@@H]1CCC[N@@H+]([C@@H](C)C(N)=O)C1 82645602 486821598 /nfs/dbraw/zinc/82/15/98/486821598.db2.gz ATFALTQOUIWLRT-XHNCKOQMSA-N 2 1 199.298 -0.081 20 0 ABADMP C[C@H]([NH3+])[C@@H]1CCC[N@H+]([C@@H](C)C(N)=O)C1 82645602 486821600 /nfs/dbraw/zinc/82/16/00/486821600.db2.gz ATFALTQOUIWLRT-XHNCKOQMSA-N 2 1 199.298 -0.081 20 0 ABADMP C[C@H]([NH3+])[C@H]1CCC[N@H+](CC(N)=O)C1 82645592 486821648 /nfs/dbraw/zinc/82/16/48/486821648.db2.gz DLNKOOWAXNWZDL-YUMQZZPRSA-N 2 1 185.271 -0.469 20 0 ABADMP C[C@H]([NH3+])[C@H]1CCC[N@@H+](CC(N)=O)C1 82645592 486821650 /nfs/dbraw/zinc/82/16/50/486821650.db2.gz DLNKOOWAXNWZDL-YUMQZZPRSA-N 2 1 185.271 -0.469 20 0 ABADMP C[C@H]([NH3+])[C@@H]1CCC[N@H+](CC(N)=O)C1 82645590 486821752 /nfs/dbraw/zinc/82/17/52/486821752.db2.gz DLNKOOWAXNWZDL-JGVFFNPUSA-N 2 1 185.271 -0.469 20 0 ABADMP C[C@H]([NH3+])[C@@H]1CCC[N@@H+](CC(N)=O)C1 82645590 486821758 /nfs/dbraw/zinc/82/17/58/486821758.db2.gz DLNKOOWAXNWZDL-JGVFFNPUSA-N 2 1 185.271 -0.469 20 0 ABADMP C[C@@H]([NH3+])[C@H]1CCC[N@H+](CC(N)=O)C1 82645593 486822031 /nfs/dbraw/zinc/82/20/31/486822031.db2.gz DLNKOOWAXNWZDL-SFYZADRCSA-N 2 1 185.271 -0.469 20 0 ABADMP C[C@@H]([NH3+])[C@H]1CCC[N@@H+](CC(N)=O)C1 82645593 486822035 /nfs/dbraw/zinc/82/20/35/486822035.db2.gz DLNKOOWAXNWZDL-SFYZADRCSA-N 2 1 185.271 -0.469 20 0 ABADMP C[C@H]([NH3+])[C@H]1CCC[N@@H+]([C@@H](C)C(N)=O)C1 82645604 486823027 /nfs/dbraw/zinc/82/30/27/486823027.db2.gz ATFALTQOUIWLRT-CIUDSAMLSA-N 2 1 199.298 -0.081 20 0 ABADMP C[C@H]([NH3+])[C@H]1CCC[N@H+]([C@@H](C)C(N)=O)C1 82645604 486823032 /nfs/dbraw/zinc/82/30/32/486823032.db2.gz ATFALTQOUIWLRT-CIUDSAMLSA-N 2 1 199.298 -0.081 20 0 ABADMP CNC(=O)CCC[N@H+](C)C[C@@H](C)[NH3+] 82673172 486824199 /nfs/dbraw/zinc/82/41/99/486824199.db2.gz WYJQRJGHHYMGCN-MRVPVSSYSA-N 2 1 187.287 -0.208 20 0 ABADMP CNC(=O)CCC[N@@H+](C)C[C@@H](C)[NH3+] 82673172 486824203 /nfs/dbraw/zinc/82/42/03/486824203.db2.gz WYJQRJGHHYMGCN-MRVPVSSYSA-N 2 1 187.287 -0.208 20 0 ABADMP CNC(=O)CCC[N@H+](C)C[C@H](C)[NH3+] 82673171 486824461 /nfs/dbraw/zinc/82/44/61/486824461.db2.gz WYJQRJGHHYMGCN-QMMMGPOBSA-N 2 1 187.287 -0.208 20 0 ABADMP CNC(=O)CCC[N@@H+](C)C[C@H](C)[NH3+] 82673171 486824466 /nfs/dbraw/zinc/82/44/66/486824466.db2.gz WYJQRJGHHYMGCN-QMMMGPOBSA-N 2 1 187.287 -0.208 20 0 ABADMP Cc1[nH+]ccn1CC[NH2+]C(CO)CO 83695103 486839641 /nfs/dbraw/zinc/83/96/41/486839641.db2.gz YXTBGKXJNLBBBS-UHFFFAOYSA-N 2 1 199.254 -0.866 20 0 ABADMP C[N@H+]1CCCN(C(=O)C2([NH3+])CC2)CC1 83834026 486843100 /nfs/dbraw/zinc/84/31/00/486843100.db2.gz HPIBROUCAYSPKN-UHFFFAOYSA-N 2 1 197.282 -0.358 20 0 ABADMP CC(C)[N@@H+](C)CCNC(=O)C1([NH3+])CC1 83835885 486843248 /nfs/dbraw/zinc/84/32/48/486843248.db2.gz XFSLLQQUTBCGIX-UHFFFAOYSA-N 2 1 199.298 -0.066 20 0 ABADMP C[N@@H+](CCNC(=O)C1([NH3+])CC1)C1CC1 83835981 486843446 /nfs/dbraw/zinc/84/34/46/486843446.db2.gz FAMNLADDBRRQBI-UHFFFAOYSA-N 2 1 197.282 -0.312 20 0 ABADMP C[C@@H]([NH3+])C(=O)NCC[N@H+]1CC=CCC1 83887480 486845768 /nfs/dbraw/zinc/84/57/68/486845768.db2.gz QSLBRIVMBNJKCN-SECBINFHSA-N 2 1 197.282 -0.288 20 0 ABADMP C[C@@H]([NH3+])C(=O)NCC[N@@H+]1CC=CCC1 83887480 486845773 /nfs/dbraw/zinc/84/57/73/486845773.db2.gz QSLBRIVMBNJKCN-SECBINFHSA-N 2 1 197.282 -0.288 20 0 ABADMP C[C@H]([NH3+])C(=O)NCC[N@H+]1CC=CCC1 83887479 486846606 /nfs/dbraw/zinc/84/66/06/486846606.db2.gz QSLBRIVMBNJKCN-VIFPVBQESA-N 2 1 197.282 -0.288 20 0 ABADMP C[C@H]([NH3+])C(=O)NCC[N@@H+]1CC=CCC1 83887479 486846610 /nfs/dbraw/zinc/84/66/10/486846610.db2.gz QSLBRIVMBNJKCN-VIFPVBQESA-N 2 1 197.282 -0.288 20 0 ABADMP CCC[N@H+]1CC[C@@H](NC(=O)C[NH3+])C1 83913532 486848497 /nfs/dbraw/zinc/84/84/97/486848497.db2.gz DEWBZSALOQFSNA-MRVPVSSYSA-N 2 1 185.271 -0.454 20 0 ABADMP CCC[N@H+]1CC[C@H](NC(=O)C[NH3+])C1 83913530 486848640 /nfs/dbraw/zinc/84/86/40/486848640.db2.gz DEWBZSALOQFSNA-QMMMGPOBSA-N 2 1 185.271 -0.454 20 0 ABADMP CC(C)(C)[N@H+]1CC[C@H](NC(=O)C[NH3+])C1 83913550 486848964 /nfs/dbraw/zinc/84/89/64/486848964.db2.gz BHQFNYGLCSILEQ-QMMMGPOBSA-N 2 1 199.298 -0.066 20 0 ABADMP CC(C)(C)[N@H+]1CC[C@@H](NC(=O)C[NH3+])C1 83913553 486849027 /nfs/dbraw/zinc/84/90/27/486849027.db2.gz BHQFNYGLCSILEQ-MRVPVSSYSA-N 2 1 199.298 -0.066 20 0 ABADMP [NH3+]CCn1cc(C[NH+]2CCCC2)nn1 84378854 486858923 /nfs/dbraw/zinc/85/89/23/486858923.db2.gz XLLSRUQDUMDJJP-UHFFFAOYSA-N 2 1 195.270 -0.167 20 0 ABADMP NC(=O)C[N@@H+]1CCCC[C@H]1CC[NH3+] 84720482 486862057 /nfs/dbraw/zinc/86/20/57/486862057.db2.gz SAZZNUJYDZXWNK-QMMMGPOBSA-N 2 1 185.271 -0.325 20 0 ABADMP NC(=O)C[N@H+]1CCCC[C@H]1CC[NH3+] 84720482 486862059 /nfs/dbraw/zinc/86/20/59/486862059.db2.gz SAZZNUJYDZXWNK-QMMMGPOBSA-N 2 1 185.271 -0.325 20 0 ABADMP NC(=O)C[N@@H+]1CCCC[C@@H]1CC[NH3+] 84720484 486862067 /nfs/dbraw/zinc/86/20/67/486862067.db2.gz SAZZNUJYDZXWNK-MRVPVSSYSA-N 2 1 185.271 -0.325 20 0 ABADMP NC(=O)C[N@H+]1CCCC[C@@H]1CC[NH3+] 84720484 486862069 /nfs/dbraw/zinc/86/20/69/486862069.db2.gz SAZZNUJYDZXWNK-MRVPVSSYSA-N 2 1 185.271 -0.325 20 0 ABADMP CN(C)c1nc(NC2C[NH2+]C2)cc[nH+]1 85256791 486865246 /nfs/dbraw/zinc/86/52/46/486865246.db2.gz LFNBITBNHZPGNJ-UHFFFAOYSA-N 2 1 193.254 -0.074 20 0 ABADMP C[NH2+]C[C@@H](C)C(=O)NCc1cnc[nH]1 86070213 486873422 /nfs/dbraw/zinc/87/34/22/486873422.db2.gz RAQHMUKJWFHROY-SSDOTTSWSA-N 2 1 196.254 -0.119 20 0 ABADMP C[NH2+]C[C@H](C)C(=O)NCc1cnc[nH]1 86070212 486873474 /nfs/dbraw/zinc/87/34/74/486873474.db2.gz RAQHMUKJWFHROY-ZETCQYMHSA-N 2 1 196.254 -0.119 20 0 ABADMP C[C@@H](C(=O)NCC[NH+]1CCC1)[NH+](C)C 676948637 486873755 /nfs/dbraw/zinc/87/37/55/486873755.db2.gz HQEDEPNBFYBPJO-VIFPVBQESA-N 2 1 199.298 -0.242 20 0 ABADMP [NH3+]CCOCC[N@H+]1CCCOCC1 86435710 486879895 /nfs/dbraw/zinc/87/98/95/486879895.db2.gz SVIXVMVIPZKZBB-UHFFFAOYSA-N 2 1 188.271 -0.316 20 0 ABADMP COC[C@H](C)[N@@H+](C)CCOCC[NH3+] 86435510 486879920 /nfs/dbraw/zinc/87/99/20/486879920.db2.gz BVAHWMUXALBQNB-VIFPVBQESA-N 2 1 190.287 -0.072 20 0 ABADMP COCCC[N@@H+](C)CCOCC[NH3+] 86435712 486879958 /nfs/dbraw/zinc/87/99/58/486879958.db2.gz JYUICKFBQMHGIX-UHFFFAOYSA-N 2 1 190.287 -0.070 20 0 ABADMP COC[C@@H](C)[N@@H+](C)CCOCC[NH3+] 86435511 486880034 /nfs/dbraw/zinc/88/00/34/486880034.db2.gz BVAHWMUXALBQNB-SECBINFHSA-N 2 1 190.287 -0.072 20 0 ABADMP CC[N@@H+](C)CCOCC[NH3+] 86435368 486880241 /nfs/dbraw/zinc/88/02/41/486880241.db2.gz JEWBOTHMYSKJOF-UHFFFAOYSA-N 2 1 146.234 -0.087 20 0 ABADMP C[C@@H]1COCC[N@@H+]1CCOCC[NH3+] 86435394 486880265 /nfs/dbraw/zinc/88/02/65/486880265.db2.gz OQOLFYGVYJCPHF-SECBINFHSA-N 2 1 188.271 -0.318 20 0 ABADMP C[C@@H]1COCC[N@H+]1CCOCC[NH3+] 86435394 486880271 /nfs/dbraw/zinc/88/02/71/486880271.db2.gz OQOLFYGVYJCPHF-SECBINFHSA-N 2 1 188.271 -0.318 20 0 ABADMP COCC[N@@H+](C)CCOCC[NH3+] 86435482 486880283 /nfs/dbraw/zinc/88/02/83/486880283.db2.gz OEPRUQCUPDONFM-UHFFFAOYSA-N 2 1 176.260 -0.460 20 0 ABADMP C[C@@H]1C[N@H+](CCOCC[NH3+])CCO1 86435342 486880576 /nfs/dbraw/zinc/88/05/76/486880576.db2.gz ZVTPXWJTBPJXDB-SECBINFHSA-N 2 1 188.271 -0.318 20 0 ABADMP C[C@@H]1C[N@@H+](CCOCC[NH3+])CCO1 86435342 486880582 /nfs/dbraw/zinc/88/05/82/486880582.db2.gz ZVTPXWJTBPJXDB-SECBINFHSA-N 2 1 188.271 -0.318 20 0 ABADMP C[C@H]1C[N@H+](CCOCC[NH3+])CCO1 86435343 486880627 /nfs/dbraw/zinc/88/06/27/486880627.db2.gz ZVTPXWJTBPJXDB-VIFPVBQESA-N 2 1 188.271 -0.318 20 0 ABADMP C[C@H]1C[N@@H+](CCOCC[NH3+])CCO1 86435343 486880632 /nfs/dbraw/zinc/88/06/32/486880632.db2.gz ZVTPXWJTBPJXDB-VIFPVBQESA-N 2 1 188.271 -0.318 20 0 ABADMP C[C@@H](C(N)=O)[N@H+](C)CC(C)(C)C[NH3+] 86638195 486883261 /nfs/dbraw/zinc/88/32/61/486883261.db2.gz LKXSSSZFYLLRJU-ZETCQYMHSA-N 2 1 187.287 -0.223 20 0 ABADMP C[C@@H](C(N)=O)[N@@H+](C)CC(C)(C)C[NH3+] 86638195 486883263 /nfs/dbraw/zinc/88/32/63/486883263.db2.gz LKXSSSZFYLLRJU-ZETCQYMHSA-N 2 1 187.287 -0.223 20 0 ABADMP C[C@H](C(N)=O)[N@H+](C)CC(C)(C)C[NH3+] 86638197 486883268 /nfs/dbraw/zinc/88/32/68/486883268.db2.gz LKXSSSZFYLLRJU-SSDOTTSWSA-N 2 1 187.287 -0.223 20 0 ABADMP C[C@H](C(N)=O)[N@@H+](C)CC(C)(C)C[NH3+] 86638197 486883271 /nfs/dbraw/zinc/88/32/71/486883271.db2.gz LKXSSSZFYLLRJU-SSDOTTSWSA-N 2 1 187.287 -0.223 20 0 ABADMP CC[N@H+](CC(N)=O)CC1CC[NH2+]CC1 86703103 486884152 /nfs/dbraw/zinc/88/41/52/486884152.db2.gz RHIILGHRPXZXNT-UHFFFAOYSA-N 2 1 199.298 -0.207 20 0 ABADMP CC[C@H](C(N)=O)[N@@H+]1CC[C@H]([NH3+])[C@H](C)C1 86886286 486889252 /nfs/dbraw/zinc/88/92/52/486889252.db2.gz UJQWKIQMUYMNTB-HRDYMLBCSA-N 2 1 199.298 -0.081 20 0 ABADMP CC[C@H](C(N)=O)[N@H+]1CC[C@H]([NH3+])[C@H](C)C1 86886286 486889258 /nfs/dbraw/zinc/88/92/58/486889258.db2.gz UJQWKIQMUYMNTB-HRDYMLBCSA-N 2 1 199.298 -0.081 20 0 ABADMP C[C@@H](C(N)=O)[N@@H+]1CC[C@H]([NH3+])[C@H](C)C1 86886641 486889453 /nfs/dbraw/zinc/88/94/53/486889453.db2.gz BNVLXWZKIFZTNK-CSMHCCOUSA-N 2 1 185.271 -0.471 20 0 ABADMP C[C@@H](C(N)=O)[N@H+]1CC[C@H]([NH3+])[C@H](C)C1 86886641 486889457 /nfs/dbraw/zinc/88/94/57/486889457.db2.gz BNVLXWZKIFZTNK-CSMHCCOUSA-N 2 1 185.271 -0.471 20 0 ABADMP C[C@@H]1C[N@H+](CC(=O)N(C)C)CC[C@@H]1[NH3+] 86886165 486889656 /nfs/dbraw/zinc/88/96/56/486889656.db2.gz ITKIZVYTVKSPJY-BDAKNGLRSA-N 2 1 199.298 -0.256 20 0 ABADMP C[C@@H]1C[N@@H+](CC(=O)N(C)C)CC[C@@H]1[NH3+] 86886165 486889660 /nfs/dbraw/zinc/88/96/60/486889660.db2.gz ITKIZVYTVKSPJY-BDAKNGLRSA-N 2 1 199.298 -0.256 20 0 ABADMP C[C@H]1C[N@H+](CC(=O)N(C)C)CC[C@@H]1[NH3+] 86886168 486889749 /nfs/dbraw/zinc/88/97/49/486889749.db2.gz ITKIZVYTVKSPJY-IUCAKERBSA-N 2 1 199.298 -0.256 20 0 ABADMP C[C@H]1C[N@@H+](CC(=O)N(C)C)CC[C@@H]1[NH3+] 86886168 486889753 /nfs/dbraw/zinc/88/97/53/486889753.db2.gz ITKIZVYTVKSPJY-IUCAKERBSA-N 2 1 199.298 -0.256 20 0 ABADMP CNC(=O)CC[N@@H+](C)CCC[NH2+]C 87472717 486897530 /nfs/dbraw/zinc/89/75/30/486897530.db2.gz BJXDNARXRPPYMV-UHFFFAOYSA-N 2 1 187.287 -0.336 20 0 ABADMP C[NH2+]CCC[N@H+](C)CCNC(C)=O 87472698 486897795 /nfs/dbraw/zinc/89/77/95/486897795.db2.gz LUYFKUKEXVVWIY-UHFFFAOYSA-N 2 1 187.287 -0.336 20 0 ABADMP C[NH2+]CCC[N@@H+](C)CCNC(C)=O 87472698 486897797 /nfs/dbraw/zinc/89/77/97/486897797.db2.gz LUYFKUKEXVVWIY-UHFFFAOYSA-N 2 1 187.287 -0.336 20 0 ABADMP CCOCC[N@@H+](C)CCOCC[NH3+] 87977900 486904997 /nfs/dbraw/zinc/90/49/97/486904997.db2.gz JXJYHPMKQQZFCW-UHFFFAOYSA-N 2 1 190.287 -0.070 20 0 ABADMP C[N@@H+](CCOCC[NH3+])[C@@H]1CCOC1 134716665 486942592 /nfs/dbraw/zinc/94/25/92/486942592.db2.gz ZTRRYOUBQUVJRK-SECBINFHSA-N 2 1 188.271 -0.318 20 0 ABADMP C[N@@H+](CCOCC[NH3+])[C@H]1CCOC1 134716691 486942842 /nfs/dbraw/zinc/94/28/42/486942842.db2.gz ZTRRYOUBQUVJRK-VIFPVBQESA-N 2 1 188.271 -0.318 20 0 ABADMP C[NH2+]CC[NH2+]CC1CC[NH2+]CC1 147540135 486955780 /nfs/dbraw/zinc/95/57/80/486955780.db2.gz UJZYWRIAUBQTCN-UHFFFAOYSA-N 3 1 171.288 -0.205 20 0 ABADMP CC[C@@H]1C[N@H+](CC(=O)NC)CC[C@@H]1[NH3+] 147439000 486955844 /nfs/dbraw/zinc/95/58/44/486955844.db2.gz JMUROESFNJFZQX-BDAKNGLRSA-N 2 1 199.298 -0.208 20 0 ABADMP CC[C@@H]1C[N@@H+](CC(=O)NC)CC[C@@H]1[NH3+] 147439000 486955846 /nfs/dbraw/zinc/95/58/46/486955846.db2.gz JMUROESFNJFZQX-BDAKNGLRSA-N 2 1 199.298 -0.208 20 0 ABADMP CC[C@@H]1C[N@@H+]([C@@H](C)C(N)=O)CC[C@@H]1[NH3+] 147426993 486955945 /nfs/dbraw/zinc/95/59/45/486955945.db2.gz GMZZXRDOCUOSER-YIZRAAEISA-N 2 1 199.298 -0.081 20 0 ABADMP CC[C@@H]1C[N@H+]([C@@H](C)C(N)=O)CC[C@@H]1[NH3+] 147426993 486955950 /nfs/dbraw/zinc/95/59/50/486955950.db2.gz GMZZXRDOCUOSER-YIZRAAEISA-N 2 1 199.298 -0.081 20 0 ABADMP CC[C@H]1C[N@H+](CC(=O)NC)CC[C@@H]1[NH3+] 147439219 486956164 /nfs/dbraw/zinc/95/61/64/486956164.db2.gz JMUROESFNJFZQX-IUCAKERBSA-N 2 1 199.298 -0.208 20 0 ABADMP CC[C@H]1C[N@@H+](CC(=O)NC)CC[C@@H]1[NH3+] 147439219 486956167 /nfs/dbraw/zinc/95/61/67/486956167.db2.gz JMUROESFNJFZQX-IUCAKERBSA-N 2 1 199.298 -0.208 20 0 ABADMP C[C@@H]1C[C@H]([NH2+]CCC(N)=O)CC[N@H+]1C 155850829 486961968 /nfs/dbraw/zinc/96/19/68/486961968.db2.gz YJMSESZMXWMPGS-RKDXNWHRSA-N 2 1 199.298 -0.066 20 0 ABADMP C[C@H]1C[C@H]([NH2+]CCC(N)=O)CC[N@H+]1C 155850932 486962319 /nfs/dbraw/zinc/96/23/19/486962319.db2.gz YJMSESZMXWMPGS-DTWKUNHWSA-N 2 1 199.298 -0.066 20 0 ABADMP C[C@@H]1C[C@@H]([NH2+]CCC(N)=O)CC[N@H+]1C 155851045 486962392 /nfs/dbraw/zinc/96/23/92/486962392.db2.gz YJMSESZMXWMPGS-BDAKNGLRSA-N 2 1 199.298 -0.066 20 0 ABADMP C[C@H]1C[C@@H]([NH2+]CCC(N)=O)CC[N@H+]1C 155851171 486962794 /nfs/dbraw/zinc/96/27/94/486962794.db2.gz YJMSESZMXWMPGS-IUCAKERBSA-N 2 1 199.298 -0.066 20 0 ABADMP C[NH2+]CCC[N@@H+]1CC[C@H](NC(C)=O)C1 160347432 486974885 /nfs/dbraw/zinc/97/48/85/486974885.db2.gz GSUTWXCWMHSPDH-JTQLQIEISA-N 2 1 199.298 -0.194 20 0 ABADMP C[NH2+]CCC[N@H+]1CC[C@H](NC(C)=O)C1 160347432 486974889 /nfs/dbraw/zinc/97/48/89/486974889.db2.gz GSUTWXCWMHSPDH-JTQLQIEISA-N 2 1 199.298 -0.194 20 0 ABADMP C[NH2+]CCC[N@@H+]1CC[C@@H](NC(C)=O)C1 160347272 486975320 /nfs/dbraw/zinc/97/53/20/486975320.db2.gz GSUTWXCWMHSPDH-SNVBAGLBSA-N 2 1 199.298 -0.194 20 0 ABADMP C[NH2+]CCC[N@H+]1CC[C@@H](NC(C)=O)C1 160347272 486975326 /nfs/dbraw/zinc/97/53/26/486975326.db2.gz GSUTWXCWMHSPDH-SNVBAGLBSA-N 2 1 199.298 -0.194 20 0 ABADMP C[C@H]([NH3+])[C@H]1CC[N@H+](CC(=O)N(C)C)C1 160598285 486976039 /nfs/dbraw/zinc/97/60/39/486976039.db2.gz CYSKNVXQUKOVTP-IUCAKERBSA-N 2 1 199.298 -0.256 20 0 ABADMP C[C@H]([NH3+])[C@H]1CC[N@@H+](CC(=O)N(C)C)C1 160598285 486976044 /nfs/dbraw/zinc/97/60/44/486976044.db2.gz CYSKNVXQUKOVTP-IUCAKERBSA-N 2 1 199.298 -0.256 20 0 ABADMP C[C@@H]([NH3+])[C@@H]1CC[N@H+](CC(=O)N(C)C)C1 160598227 486976133 /nfs/dbraw/zinc/97/61/33/486976133.db2.gz CYSKNVXQUKOVTP-RKDXNWHRSA-N 2 1 199.298 -0.256 20 0 ABADMP C[C@@H]([NH3+])[C@@H]1CC[N@@H+](CC(=O)N(C)C)C1 160598227 486976136 /nfs/dbraw/zinc/97/61/36/486976136.db2.gz CYSKNVXQUKOVTP-RKDXNWHRSA-N 2 1 199.298 -0.256 20 0 ABADMP C[C@H]([NH3+])[C@@H]1CC[N@H+](CC(=O)N(C)C)C1 160598120 486976158 /nfs/dbraw/zinc/97/61/58/486976158.db2.gz CYSKNVXQUKOVTP-DTWKUNHWSA-N 2 1 199.298 -0.256 20 0 ABADMP C[C@H]([NH3+])[C@@H]1CC[N@@H+](CC(=O)N(C)C)C1 160598120 486976164 /nfs/dbraw/zinc/97/61/64/486976164.db2.gz CYSKNVXQUKOVTP-DTWKUNHWSA-N 2 1 199.298 -0.256 20 0 ABADMP CC[C@H](C(N)=O)[N@H+]1CC[C@H]([C@@H](C)[NH3+])C1 160612788 486976263 /nfs/dbraw/zinc/97/62/63/486976263.db2.gz GILLQINESHIOLG-HRDYMLBCSA-N 2 1 199.298 -0.081 20 0 ABADMP C[C@@H]([NH3+])[C@H]1CC[N@H+](CC(=O)N(C)C)C1 160598417 486976638 /nfs/dbraw/zinc/97/66/38/486976638.db2.gz CYSKNVXQUKOVTP-BDAKNGLRSA-N 2 1 199.298 -0.256 20 0 ABADMP C[C@@H]([NH3+])[C@H]1CC[N@@H+](CC(=O)N(C)C)C1 160598417 486976643 /nfs/dbraw/zinc/97/66/43/486976643.db2.gz CYSKNVXQUKOVTP-BDAKNGLRSA-N 2 1 199.298 -0.256 20 0 ABADMP NC(=O)C[N@@H+]1C[C@@H]2CCC[C@@H]([NH3+])[C@H]2C1 164399494 486987345 /nfs/dbraw/zinc/98/73/45/486987345.db2.gz DBXHXIAPYXVTAJ-XHNCKOQMSA-N 2 1 197.282 -0.469 20 0 ABADMP NC(=O)C[N@H+]1C[C@@H]2CCC[C@@H]([NH3+])[C@H]2C1 164399494 486987350 /nfs/dbraw/zinc/98/73/50/486987350.db2.gz DBXHXIAPYXVTAJ-XHNCKOQMSA-N 2 1 197.282 -0.469 20 0 ABADMP CC(=O)NCC[N@@H+](C)CCC[NH3+] 165039935 486990303 /nfs/dbraw/zinc/99/03/03/486990303.db2.gz LZNZNTUNQGWAEX-UHFFFAOYSA-N 2 1 173.260 -0.597 20 0 ABADMP CC(C)[N@H+](C)CC(=O)NC[C@H](C)[NH3+] 194866995 487009638 /nfs/dbraw/zinc/00/96/38/487009638.db2.gz FCBZUWQNSPXRBH-QMMMGPOBSA-N 2 1 187.287 -0.210 20 0 ABADMP CC(C)[N@H+](C)CC(=O)NC[C@@H](C)[NH3+] 194866979 487009677 /nfs/dbraw/zinc/00/96/77/487009677.db2.gz FCBZUWQNSPXRBH-MRVPVSSYSA-N 2 1 187.287 -0.210 20 0 ABADMP CC[C@@H](C(N)=O)[N@@H+]1CC[C@@H](C[NH2+]C)C1 221301006 487033247 /nfs/dbraw/zinc/03/32/47/487033247.db2.gz UHISENNFGOFLSZ-IUCAKERBSA-N 2 1 199.298 -0.208 20 0 ABADMP CC[C@@H](C(N)=O)[N@H+]1CC[C@@H](C[NH2+]C)C1 221301006 487033250 /nfs/dbraw/zinc/03/32/50/487033250.db2.gz UHISENNFGOFLSZ-IUCAKERBSA-N 2 1 199.298 -0.208 20 0 ABADMP CC[C@H](C(N)=O)[N@@H+]1CC[C@@H](C[NH2+]C)C1 221301064 487033500 /nfs/dbraw/zinc/03/35/00/487033500.db2.gz UHISENNFGOFLSZ-DTWKUNHWSA-N 2 1 199.298 -0.208 20 0 ABADMP CC[C@H](C(N)=O)[N@H+]1CC[C@@H](C[NH2+]C)C1 221301064 487033502 /nfs/dbraw/zinc/03/35/02/487033502.db2.gz UHISENNFGOFLSZ-DTWKUNHWSA-N 2 1 199.298 -0.208 20 0 ABADMP CC[C@H]([NH3+])C(=O)NC[C@H]1CCC[N@H+]1C 224047087 487038158 /nfs/dbraw/zinc/03/81/58/487038158.db2.gz JUMVOEMOTRFUIP-BDAKNGLRSA-N 2 1 199.298 -0.066 20 0 ABADMP C[C@@H](C(=O)N(C)C)[N@H+]1CC[C@@H](C[NH3+])C1 224223873 487038188 /nfs/dbraw/zinc/03/81/88/487038188.db2.gz BNQAZMKQAXNNLH-IUCAKERBSA-N 2 1 199.298 -0.256 20 0 ABADMP C[C@H](C(=O)N(C)C)[N@H+]1CC[C@@H](C[NH3+])C1 224223926 487038359 /nfs/dbraw/zinc/03/83/59/487038359.db2.gz BNQAZMKQAXNNLH-BDAKNGLRSA-N 2 1 199.298 -0.256 20 0 ABADMP CC[C@@H]([NH3+])C(=O)NC[C@H]1CCC[N@H+]1C 224047035 487038893 /nfs/dbraw/zinc/03/88/93/487038893.db2.gz JUMVOEMOTRFUIP-RKDXNWHRSA-N 2 1 199.298 -0.066 20 0 ABADMP C[C@H](C(N)=O)[N@H+]1CCC[C@@H](CC[NH3+])C1 224290653 487039262 /nfs/dbraw/zinc/03/92/62/487039262.db2.gz HZMLAOURMUMWTE-BDAKNGLRSA-N 2 1 199.298 -0.079 20 0 ABADMP C[C@@H](C(N)=O)[N@H+]1CCC[C@@H](CC[NH3+])C1 224290600 487039961 /nfs/dbraw/zinc/03/99/61/487039961.db2.gz HZMLAOURMUMWTE-IUCAKERBSA-N 2 1 199.298 -0.079 20 0 ABADMP C[C@H](C[NH3+])C(=O)NC[C@H]1CCC[N@H+]1C 226021446 487045298 /nfs/dbraw/zinc/04/52/98/487045298.db2.gz NVGGXZODHMPDJM-RKDXNWHRSA-N 2 1 199.298 -0.208 20 0 ABADMP C[NH2+][C@@H](C)C(=O)NC[C@H]1CCC[N@H+]1C 226077968 487045400 /nfs/dbraw/zinc/04/54/00/487045400.db2.gz INZJDLHOHQRSEE-DTWKUNHWSA-N 2 1 199.298 -0.195 20 0 ABADMP C[C@@H](C[NH3+])C(=O)NC[C@H]1CCC[N@H+]1C 226021436 487045612 /nfs/dbraw/zinc/04/56/12/487045612.db2.gz NVGGXZODHMPDJM-DTWKUNHWSA-N 2 1 199.298 -0.208 20 0 ABADMP C[NH2+]CCC(=O)NC[C@H]1CCC[N@H+]1C 226082788 487045834 /nfs/dbraw/zinc/04/58/34/487045834.db2.gz CETQNFIEIWTLAE-SECBINFHSA-N 2 1 199.298 -0.194 20 0 ABADMP CNC(=O)[C@H](C)C[N@H+](C)C[C@@H](C)[NH3+] 226317386 487049086 /nfs/dbraw/zinc/04/90/86/487049086.db2.gz IUWMCEZSEJVWTL-HTQZYQBOSA-N 2 1 187.287 -0.353 20 0 ABADMP CNC(=O)[C@H](C)C[N@@H+](C)C[C@@H](C)[NH3+] 226317386 487049091 /nfs/dbraw/zinc/04/90/91/487049091.db2.gz IUWMCEZSEJVWTL-HTQZYQBOSA-N 2 1 187.287 -0.353 20 0 ABADMP CNC(=O)[C@@H](C)C[N@H+](C)C[C@@H](C)[NH3+] 226317380 487049174 /nfs/dbraw/zinc/04/91/74/487049174.db2.gz IUWMCEZSEJVWTL-JGVFFNPUSA-N 2 1 187.287 -0.353 20 0 ABADMP CNC(=O)[C@@H](C)C[N@@H+](C)C[C@@H](C)[NH3+] 226317380 487049179 /nfs/dbraw/zinc/04/91/79/487049179.db2.gz IUWMCEZSEJVWTL-JGVFFNPUSA-N 2 1 187.287 -0.353 20 0 ABADMP C[C@@H]([NH3+])C(=O)NC[C@@H](C)[N@@H+](C)C1CC1 226398944 487051073 /nfs/dbraw/zinc/05/10/73/487051073.db2.gz NBOZACAYTLWEHT-HTQZYQBOSA-N 2 1 199.298 -0.068 20 0 ABADMP C[NH2+]CC(=O)NC[C@H](C)[N@@H+](C)C1CC1 226398927 487051096 /nfs/dbraw/zinc/05/10/96/487051096.db2.gz NYURNVFSSZTJEV-QMMMGPOBSA-N 2 1 199.298 -0.195 20 0 ABADMP CC[C@H](C)[N@@H+](C)CCNC(=O)C[NH3+] 226397084 487051059 /nfs/dbraw/zinc/05/10/59/487051059.db2.gz ZMNLDTQBMWXPRS-QMMMGPOBSA-N 2 1 187.287 -0.208 20 0 ABADMP C[C@@H](CNC(=O)[C@@H](C)[NH3+])[N@@H+](C)C1CC1 226398954 487051206 /nfs/dbraw/zinc/05/12/06/487051206.db2.gz NBOZACAYTLWEHT-JGVFFNPUSA-N 2 1 199.298 -0.068 20 0 ABADMP C[C@H](CNC(=O)C[NH3+])[N@@H+](C)C1CC1 226399367 487051245 /nfs/dbraw/zinc/05/12/45/487051245.db2.gz KKDIZPJWMZRDSL-SSDOTTSWSA-N 2 1 185.271 -0.456 20 0 ABADMP C[NH2+]CC(=O)NC[C@@H](C)[N@@H+](C)C1CC1 226398921 487051284 /nfs/dbraw/zinc/05/12/84/487051284.db2.gz NYURNVFSSZTJEV-MRVPVSSYSA-N 2 1 199.298 -0.195 20 0 ABADMP CCC[N@@H+](CC)CCNC(=O)C[NH3+] 226407615 487051312 /nfs/dbraw/zinc/05/13/12/487051312.db2.gz SNZJGZVPQDIXJZ-UHFFFAOYSA-N 2 1 187.287 -0.207 20 0 ABADMP CNC(=O)CC[N@@H+](C)C[C@H]1CC[NH2+]C1 226437698 487051351 /nfs/dbraw/zinc/05/13/51/487051351.db2.gz KPLGXYDAJBKJET-VIFPVBQESA-N 2 1 199.298 -0.336 20 0 ABADMP C[C@@H](CNC(=O)CC[NH3+])[N@@H+](C)C1CC1 226399571 487051368 /nfs/dbraw/zinc/05/13/68/487051368.db2.gz FSZPVJQTSREVGK-QMMMGPOBSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[N@@H+](CCNC(=O)CC[NH3+])C1CC1 226398152 487051445 /nfs/dbraw/zinc/05/14/45/487051445.db2.gz LNLWOTRZEBEBAC-UHFFFAOYSA-N 2 1 199.298 -0.064 20 0 ABADMP CC[N@@H+](CCNC(=O)[C@@H](C)[NH3+])C1CC1 226397643 487051504 /nfs/dbraw/zinc/05/15/04/487051504.db2.gz ZCPRVEZRTMNZND-MRVPVSSYSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[N@@H+](CCNC(=O)C[NH2+]C)C1CC1 226397617 487051521 /nfs/dbraw/zinc/05/15/21/487051521.db2.gz PEQFQNJHKLQCPS-UHFFFAOYSA-N 2 1 199.298 -0.194 20 0 ABADMP CNC(=O)CC[N@@H+](C)C[C@@H]1CC[NH2+]C1 226437693 487051620 /nfs/dbraw/zinc/05/16/20/487051620.db2.gz KPLGXYDAJBKJET-SECBINFHSA-N 2 1 199.298 -0.336 20 0 ABADMP C[C@@H](CNC(=O)C[NH3+])[N@@H+](C)C1CC1 226399361 487051661 /nfs/dbraw/zinc/05/16/61/487051661.db2.gz KKDIZPJWMZRDSL-ZETCQYMHSA-N 2 1 185.271 -0.456 20 0 ABADMP C[C@H]([NH3+])C(=O)NC[C@@H](C)[N@@H+](C)C1CC1 226398947 487051691 /nfs/dbraw/zinc/05/16/91/487051691.db2.gz NBOZACAYTLWEHT-SFYZADRCSA-N 2 1 199.298 -0.068 20 0 ABADMP CC[N@@H+](CCNC(=O)[C@H](C)[NH3+])C1CC1 226397652 487051709 /nfs/dbraw/zinc/05/17/09/487051709.db2.gz ZCPRVEZRTMNZND-QMMMGPOBSA-N 2 1 199.298 -0.066 20 0 ABADMP C[C@H](CNC(=O)CC[NH3+])[N@@H+](C)C1CC1 226399577 487051734 /nfs/dbraw/zinc/05/17/34/487051734.db2.gz FSZPVJQTSREVGK-MRVPVSSYSA-N 2 1 199.298 -0.066 20 0 ABADMP C[C@H]([NH3+])CC(=O)NC[C@H]1CCC[N@H+]1C 226394794 487051846 /nfs/dbraw/zinc/05/18/46/487051846.db2.gz NXWXZFLVZQTVDT-DTWKUNHWSA-N 2 1 199.298 -0.066 20 0 ABADMP CC[C@@H](C)[N@@H+](C)CCNC(=O)C[NH3+] 226397077 487051879 /nfs/dbraw/zinc/05/18/79/487051879.db2.gz ZMNLDTQBMWXPRS-MRVPVSSYSA-N 2 1 187.287 -0.208 20 0 ABADMP CC[N@@H+](CCNC(=O)C[NH3+])C1CC1 226397984 487051897 /nfs/dbraw/zinc/05/18/97/487051897.db2.gz UTVAEKTXSYVMSR-UHFFFAOYSA-N 2 1 185.271 -0.454 20 0 ABADMP C[C@H]([NH3+])C(=O)NC[C@H](C)[N@@H+](C)C1CC1 226398961 487051955 /nfs/dbraw/zinc/05/19/55/487051955.db2.gz NBOZACAYTLWEHT-YUMQZZPRSA-N 2 1 199.298 -0.068 20 0 ABADMP C[C@@H]([NH3+])CC(=O)NC[C@H]1CCC[N@H+]1C 226394787 487051973 /nfs/dbraw/zinc/05/19/73/487051973.db2.gz NXWXZFLVZQTVDT-RKDXNWHRSA-N 2 1 199.298 -0.066 20 0 ABADMP C[NH+](C)CC(=O)NCC[NH+]1CCCC1 682358370 487053113 /nfs/dbraw/zinc/05/31/13/487053113.db2.gz OPRZXXWQUOVIRJ-UHFFFAOYSA-N 2 1 199.298 -0.240 20 0 ABADMP CN1CC[C@@H]([N@H+]2CC[C@@H](C[NH3+])C2)C1=O 227071740 487053661 /nfs/dbraw/zinc/05/36/61/487053661.db2.gz QDYOLOLUIBKLRC-DTWKUNHWSA-N 2 1 197.282 -0.502 20 0 ABADMP CN1CC[C@H]([N@H+]2CC[C@@H](C[NH3+])C2)C1=O 227071748 487053797 /nfs/dbraw/zinc/05/37/97/487053797.db2.gz QDYOLOLUIBKLRC-IUCAKERBSA-N 2 1 197.282 -0.502 20 0 ABADMP CC[C@H](C(N)=O)[N@H+]1CC[C@@H]([C@@H](C)[NH3+])C1 227212950 487054654 /nfs/dbraw/zinc/05/46/54/487054654.db2.gz GILLQINESHIOLG-IWSPIJDZSA-N 2 1 199.298 -0.081 20 0 ABADMP CC[C@H](C(N)=O)[N@H+]1C[C@@H](C[NH3+])C[C@@H]1C 228079367 487057600 /nfs/dbraw/zinc/05/76/00/487057600.db2.gz ZYDJRTLXDLZCCQ-DJLDLDEBSA-N 2 1 199.298 -0.081 20 0 ABADMP NC(=O)C[N@H+]1C[C@H]2[C@@H]([NH3+])CCC[C@H]2C1 228545818 487059300 /nfs/dbraw/zinc/05/93/00/487059300.db2.gz DBXHXIAPYXVTAJ-YIZRAAEISA-N 2 1 197.282 -0.469 20 0 ABADMP NC(=O)C[N@@H+]1C[C@H]2[C@@H]([NH3+])CCC[C@H]2C1 228545818 487059303 /nfs/dbraw/zinc/05/93/03/487059303.db2.gz DBXHXIAPYXVTAJ-YIZRAAEISA-N 2 1 197.282 -0.469 20 0 ABADMP NC(=O)C[N@H+]1C[C@H]2[C@H]([NH3+])CCC[C@H]2C1 228545812 487059743 /nfs/dbraw/zinc/05/97/43/487059743.db2.gz DBXHXIAPYXVTAJ-DJLDLDEBSA-N 2 1 197.282 -0.469 20 0 ABADMP NC(=O)C[N@@H+]1C[C@H]2[C@H]([NH3+])CCC[C@H]2C1 228545812 487059749 /nfs/dbraw/zinc/05/97/49/487059749.db2.gz DBXHXIAPYXVTAJ-DJLDLDEBSA-N 2 1 197.282 -0.469 20 0 ABADMP CC[C@H](O)C[NH2+]C[C@@H](O)C[NH+](C)C 229977097 487071874 /nfs/dbraw/zinc/07/18/74/487071874.db2.gz RJIZTOYXWSHJDQ-DTWKUNHWSA-N 2 1 190.287 -0.731 20 0 ABADMP CC[C@H](O)C[NH2+]C[C@H](O)C[NH+](C)C 229977102 487071938 /nfs/dbraw/zinc/07/19/38/487071938.db2.gz RJIZTOYXWSHJDQ-IUCAKERBSA-N 2 1 190.287 -0.731 20 0 ABADMP CC[C@@H](O)C[NH2+]C[C@H](O)C[NH+](C)C 229977100 487072087 /nfs/dbraw/zinc/07/20/87/487072087.db2.gz RJIZTOYXWSHJDQ-BDAKNGLRSA-N 2 1 190.287 -0.731 20 0 ABADMP CC[C@@H](O)C[NH2+]C[C@@H](O)C[NH+](C)C 229977093 487072428 /nfs/dbraw/zinc/07/24/28/487072428.db2.gz RJIZTOYXWSHJDQ-RKDXNWHRSA-N 2 1 190.287 -0.731 20 0 ABADMP C[NH2+]CCC[N@H+]1CC[C@@](C)(C(N)=O)C1 230896357 487076335 /nfs/dbraw/zinc/07/63/35/487076335.db2.gz RPMROPFDOJALJQ-SNVBAGLBSA-N 2 1 199.298 -0.207 20 0 ABADMP C[NH2+]CCC[N@H+]1CC[C@](C)(C(N)=O)C1 230896360 487076825 /nfs/dbraw/zinc/07/68/25/487076825.db2.gz RPMROPFDOJALJQ-JTQLQIEISA-N 2 1 199.298 -0.207 20 0 ABADMP CO[C@H]1CC[N@@H+](CCOCC[NH3+])C1 234802883 487099678 /nfs/dbraw/zinc/09/96/78/487099678.db2.gz DTAVVHRQUICTFX-VIFPVBQESA-N 2 1 188.271 -0.318 20 0 ABADMP C[C@@H]([NH3+])C[N@H+]1CC[C@@](C)(C(N)=O)C1 235173405 487100632 /nfs/dbraw/zinc/10/06/32/487100632.db2.gz QOZHIBWRKHHSJM-VXNVDRBHSA-N 2 1 185.271 -0.469 20 0 ABADMP C[C@@]1(C(N)=O)CC[N@H+](CC[NH3+])C1 235399182 487103076 /nfs/dbraw/zinc/10/30/76/487103076.db2.gz PXLZBYKPVAMDON-MRVPVSSYSA-N 2 1 171.244 -0.858 20 0 ABADMP C[C@@]1(C(N)=O)CC[N@@H+](CC[NH3+])C1 235399182 487103080 /nfs/dbraw/zinc/10/30/80/487103080.db2.gz PXLZBYKPVAMDON-MRVPVSSYSA-N 2 1 171.244 -0.858 20 0 ABADMP C[C@H]([NH3+])C[N@H+]1CC[C@@](C)(C(N)=O)C1 235482588 487104963 /nfs/dbraw/zinc/10/49/63/487104963.db2.gz QOZHIBWRKHHSJM-IONNQARKSA-N 2 1 185.271 -0.469 20 0 ABADMP C[C@]1(C(N)=O)CC[N@H+](CC[NH3+])C1 235747354 487107196 /nfs/dbraw/zinc/10/71/96/487107196.db2.gz PXLZBYKPVAMDON-QMMMGPOBSA-N 2 1 171.244 -0.858 20 0 ABADMP C[C@]1(C(N)=O)CC[N@@H+](CC[NH3+])C1 235747354 487107201 /nfs/dbraw/zinc/10/72/01/487107201.db2.gz PXLZBYKPVAMDON-QMMMGPOBSA-N 2 1 171.244 -0.858 20 0 ABADMP CC[C@@H]1C[N@H+]([C@H](C)C(N)=O)CC[C@H]1[NH3+] 251651575 487118953 /nfs/dbraw/zinc/11/89/53/487118953.db2.gz GMZZXRDOCUOSER-IWSPIJDZSA-N 2 1 199.298 -0.081 20 0 ABADMP CCNC(=O)C[N@@H+]1C[C@@H](C[NH3+])C[C@H]1C 250272790 487112785 /nfs/dbraw/zinc/11/27/85/487112785.db2.gz HQIDAYHDITZUJT-RKDXNWHRSA-N 2 1 199.298 -0.208 20 0 ABADMP CCNC(=O)C[N@H+]1C[C@@H](C[NH3+])C[C@H]1C 250272790 487112788 /nfs/dbraw/zinc/11/27/88/487112788.db2.gz HQIDAYHDITZUJT-RKDXNWHRSA-N 2 1 199.298 -0.208 20 0 ABADMP CCNC(=O)C[N@@H+]1C[C@H](C[NH3+])C[C@H]1C 250272788 487112799 /nfs/dbraw/zinc/11/27/99/487112799.db2.gz HQIDAYHDITZUJT-BDAKNGLRSA-N 2 1 199.298 -0.208 20 0 ABADMP CCNC(=O)C[N@H+]1C[C@H](C[NH3+])C[C@H]1C 250272788 487112803 /nfs/dbraw/zinc/11/28/03/487112803.db2.gz HQIDAYHDITZUJT-BDAKNGLRSA-N 2 1 199.298 -0.208 20 0 ABADMP CC[C@H](C(N)=O)[N@H+]1C[C@@H](C[NH3+])C[C@H]1C 251266532 487116314 /nfs/dbraw/zinc/11/63/14/487116314.db2.gz ZYDJRTLXDLZCCQ-IWSPIJDZSA-N 2 1 199.298 -0.081 20 0 ABADMP CC[C@H](C(N)=O)[N@H+]1C[C@H](C[NH3+])C[C@H]1C 251266527 487116513 /nfs/dbraw/zinc/11/65/13/487116513.db2.gz ZYDJRTLXDLZCCQ-HRDYMLBCSA-N 2 1 199.298 -0.081 20 0 ABADMP CC[C@@H]1C[N@@H+]([C@H](C)C(N)=O)CC[C@H]1[NH3+] 251651575 487118951 /nfs/dbraw/zinc/11/89/51/487118951.db2.gz GMZZXRDOCUOSER-IWSPIJDZSA-N 2 1 199.298 -0.081 20 0 ABADMP CC[C@@H]1C[N@@H+]([C@H](C)C(N)=O)CC[C@@H]1[NH3+] 251651573 487119070 /nfs/dbraw/zinc/11/90/70/487119070.db2.gz GMZZXRDOCUOSER-HLTSFMKQSA-N 2 1 199.298 -0.081 20 0 ABADMP CC[C@@H]1C[N@H+]([C@H](C)C(N)=O)CC[C@@H]1[NH3+] 251651573 487119074 /nfs/dbraw/zinc/11/90/74/487119074.db2.gz GMZZXRDOCUOSER-HLTSFMKQSA-N 2 1 199.298 -0.081 20 0 ABADMP C[C@@H]1C[N@H+](CC(=O)N(C)C)CC[C@H]1[NH3+] 251699051 487119256 /nfs/dbraw/zinc/11/92/56/487119256.db2.gz ITKIZVYTVKSPJY-RKDXNWHRSA-N 2 1 199.298 -0.256 20 0 ABADMP C[C@@H]1C[N@@H+](CC(=O)N(C)C)CC[C@H]1[NH3+] 251699051 487119260 /nfs/dbraw/zinc/11/92/60/487119260.db2.gz ITKIZVYTVKSPJY-RKDXNWHRSA-N 2 1 199.298 -0.256 20 0 ABADMP CC[C@@H]1C[N@@H+]([C@@H](C)C(N)=O)CC[C@H]1[NH3+] 251651570 487119357 /nfs/dbraw/zinc/11/93/57/487119357.db2.gz GMZZXRDOCUOSER-DJLDLDEBSA-N 2 1 199.298 -0.081 20 0 ABADMP CC[C@@H]1C[N@H+]([C@@H](C)C(N)=O)CC[C@H]1[NH3+] 251651570 487119359 /nfs/dbraw/zinc/11/93/59/487119359.db2.gz GMZZXRDOCUOSER-DJLDLDEBSA-N 2 1 199.298 -0.081 20 0 ABADMP C[C@H]1C[N@H+](CC(=O)N(C)C)CC[C@H]1[NH3+] 251699050 487119637 /nfs/dbraw/zinc/11/96/37/487119637.db2.gz ITKIZVYTVKSPJY-DTWKUNHWSA-N 2 1 199.298 -0.256 20 0 ABADMP C[C@H]1C[N@@H+](CC(=O)N(C)C)CC[C@H]1[NH3+] 251699050 487119641 /nfs/dbraw/zinc/11/96/41/487119641.db2.gz ITKIZVYTVKSPJY-DTWKUNHWSA-N 2 1 199.298 -0.256 20 0 ABADMP C[C@@H]1C[C@H](C[NH3+])C[N@@H+]1[C@H](C)C(N)=O 252201544 487123183 /nfs/dbraw/zinc/12/31/83/487123183.db2.gz WJLZDMTTYCGPGY-BWZBUEFSSA-N 2 1 185.271 -0.471 20 0 ABADMP C[C@@H]1C[C@@H](C[NH3+])C[N@@H+]1[C@H](C)C(N)=O 252201545 487123213 /nfs/dbraw/zinc/12/32/13/487123213.db2.gz WJLZDMTTYCGPGY-PRJMDXOYSA-N 2 1 185.271 -0.471 20 0 ABADMP CCNC(=O)C[N@@H+]1CC[C@@H]([C@H](C)[NH3+])C1 252770680 487127376 /nfs/dbraw/zinc/12/73/76/487127376.db2.gz IBQFXLSHHWYGMY-DTWKUNHWSA-N 2 1 199.298 -0.208 20 0 ABADMP CCNC(=O)C[N@H+]1CC[C@@H]([C@H](C)[NH3+])C1 252770680 487127380 /nfs/dbraw/zinc/12/73/80/487127380.db2.gz IBQFXLSHHWYGMY-DTWKUNHWSA-N 2 1 199.298 -0.208 20 0 ABADMP CC[C@H](C(N)=O)[N@H+]1CC[C@H]([C@H](C)[NH3+])C1 252766921 487127420 /nfs/dbraw/zinc/12/74/20/487127420.db2.gz GILLQINESHIOLG-XHNCKOQMSA-N 2 1 199.298 -0.081 20 0 ABADMP CC[C@H](C(N)=O)[N@H+]1CC[C@@H]([C@H](C)[NH3+])C1 252766920 487127709 /nfs/dbraw/zinc/12/77/09/487127709.db2.gz GILLQINESHIOLG-DJLDLDEBSA-N 2 1 199.298 -0.081 20 0 ABADMP CCNC(=O)C[N@@H+]1CC[C@H]([C@H](C)[NH3+])C1 252770682 487127786 /nfs/dbraw/zinc/12/77/86/487127786.db2.gz IBQFXLSHHWYGMY-IUCAKERBSA-N 2 1 199.298 -0.208 20 0 ABADMP CCNC(=O)C[N@H+]1CC[C@H]([C@H](C)[NH3+])C1 252770682 487127787 /nfs/dbraw/zinc/12/77/87/487127787.db2.gz IBQFXLSHHWYGMY-IUCAKERBSA-N 2 1 199.298 -0.208 20 0 ABADMP NC(=O)C[N@@H+]1C[C@@H]2CCC[C@H]([NH3+])[C@H]2C1 252843403 487128265 /nfs/dbraw/zinc/12/82/65/487128265.db2.gz DBXHXIAPYXVTAJ-CIUDSAMLSA-N 2 1 197.282 -0.469 20 0 ABADMP NC(=O)C[N@H+]1C[C@@H]2CCC[C@H]([NH3+])[C@H]2C1 252843403 487128267 /nfs/dbraw/zinc/12/82/67/487128267.db2.gz DBXHXIAPYXVTAJ-CIUDSAMLSA-N 2 1 197.282 -0.469 20 0 ABADMP C[NH2+]CC1CC[NH+](CCN)CC1 258689294 487134636 /nfs/dbraw/zinc/13/46/36/487134636.db2.gz QFJRJZLKNZPTQA-UHFFFAOYSA-N 3 1 171.288 -0.124 20 0 ABADMP C[C@@H]([NH3+])C[N@H+]1CC[C@](C)(C(N)=O)C1 300352868 487142711 /nfs/dbraw/zinc/14/27/11/487142711.db2.gz QOZHIBWRKHHSJM-APPZFPTMSA-N 2 1 185.271 -0.469 20 0 ABADMP C[C@H]([NH3+])C[N@H+]1CC[C@](C)(C(N)=O)C1 300352869 487143036 /nfs/dbraw/zinc/14/30/36/487143036.db2.gz QOZHIBWRKHHSJM-CBAPKCEASA-N 2 1 185.271 -0.469 20 0 ABADMP C[C@@H]([NH3+])CNC(=O)[C@H]1CSC[NH2+]1 306472008 487157625 /nfs/dbraw/zinc/15/76/25/487157625.db2.gz SLTLFPWBQVMYQY-PHDIDXHHSA-N 2 1 189.284 -0.888 20 0 ABADMP C[C@H]([NH3+])CNC(=O)[C@H]1CSC[NH2+]1 306472002 487157503 /nfs/dbraw/zinc/15/75/03/487157503.db2.gz SLTLFPWBQVMYQY-NTSWFWBYSA-N 2 1 189.284 -0.888 20 0 ABADMP [NH3+]CC[NH2+][C@@H]1CC[C@H]2C[NH2+]C[C@@H]2C1 306561075 487160724 /nfs/dbraw/zinc/16/07/24/487160724.db2.gz BOTIUJCQSFEGMH-LPEHRKFASA-N 3 1 183.299 -0.077 20 0 ABADMP [NH3+]CC[NH2+][C@@H]1CC[C@@H]2C[NH2+]C[C@@H]2C1 306561074 487160568 /nfs/dbraw/zinc/16/05/68/487160568.db2.gz BOTIUJCQSFEGMH-KXUCPTDWSA-N 3 1 183.299 -0.077 20 0 ABADMP [NH3+]CC[NH2+][C@@H]1CC[C@@H]2C[NH2+]C[C@H]2C1 306561076 487160760 /nfs/dbraw/zinc/16/07/60/487160760.db2.gz BOTIUJCQSFEGMH-OPRDCNLKSA-N 3 1 183.299 -0.077 20 0 ABADMP [NH3+]CC[NH2+][C@@H]1CC[C@H]2C[NH2+]C[C@H]2C1 306561073 487160831 /nfs/dbraw/zinc/16/08/31/487160831.db2.gz BOTIUJCQSFEGMH-IVZWLZJFSA-N 3 1 183.299 -0.077 20 0 ABADMP [NH3+]CC[NH2+]C1(CO)CCCC1 307722512 487189687 /nfs/dbraw/zinc/18/96/87/487189687.db2.gz YNTWFFACDYYDRZ-UHFFFAOYSA-N 2 1 158.245 -0.160 20 0 ABADMP C[N@@H+](CCC[NH3+])C[C@@H]1COCCO1 382073085 487248947 /nfs/dbraw/zinc/24/89/47/487248947.db2.gz YPJDMTWDIUASDD-SECBINFHSA-N 2 1 188.271 -0.318 20 0 ABADMP C[N@@H+](CCC[NH3+])C[C@H]1COCCO1 382073098 487249254 /nfs/dbraw/zinc/24/92/54/487249254.db2.gz YPJDMTWDIUASDD-VIFPVBQESA-N 2 1 188.271 -0.318 20 0 ABADMP CCC[N@H+]1CC[C@H](NC(=O)CC[NH3+])C1 389156736 487262242 /nfs/dbraw/zinc/26/22/42/487262242.db2.gz KVGLHZCMVQIMCQ-VIFPVBQESA-N 2 1 199.298 -0.064 20 0 ABADMP CCC[N@H+]1CC[C@@H](NC(=O)CC[NH3+])C1 389156733 487262424 /nfs/dbraw/zinc/26/24/24/487262424.db2.gz KVGLHZCMVQIMCQ-SECBINFHSA-N 2 1 199.298 -0.064 20 0 ABADMP CCC[N@H+]1CC[C@H](NC(=O)[C@H](C)[NH3+])C1 389421867 487264134 /nfs/dbraw/zinc/26/41/34/487264134.db2.gz VPUNXATYLGDDMB-IUCAKERBSA-N 2 1 199.298 -0.066 20 0 ABADMP CCC[N@H+]1CC[C@H](NC(=O)[C@@H](C)[NH3+])C1 389421865 487264146 /nfs/dbraw/zinc/26/41/46/487264146.db2.gz VPUNXATYLGDDMB-BDAKNGLRSA-N 2 1 199.298 -0.066 20 0 ABADMP CCC[N@H+]1CC[C@@H](NC(=O)[C@H](C)[NH3+])C1 389421866 487264163 /nfs/dbraw/zinc/26/41/63/487264163.db2.gz VPUNXATYLGDDMB-DTWKUNHWSA-N 2 1 199.298 -0.066 20 0 ABADMP CCC[N@H+]1CC[C@@H](NC(=O)C[NH2+]C)C1 389408459 487264236 /nfs/dbraw/zinc/26/42/36/487264236.db2.gz RHLWVXNQRMQXBH-SECBINFHSA-N 2 1 199.298 -0.194 20 0 ABADMP CCC[N@H+]1CC[C@@H](NC(=O)[C@@H](C)[NH3+])C1 389421868 487264451 /nfs/dbraw/zinc/26/44/51/487264451.db2.gz VPUNXATYLGDDMB-RKDXNWHRSA-N 2 1 199.298 -0.066 20 0 ABADMP CCC[N@H+]1CC[C@H](NC(=O)C[NH2+]C)C1 389408460 487264590 /nfs/dbraw/zinc/26/45/90/487264590.db2.gz RHLWVXNQRMQXBH-VIFPVBQESA-N 2 1 199.298 -0.194 20 0 ABADMP