smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCNC(=O)CNC[C@H](O)CNC(=O)[C@H]1C[NH+]2CCC1CC2 ZINC001320228863 916480846 /nfs/dbraw/zinc/48/08/46/916480846.db2.gz CZHCLFCIEXVTRY-KBPBESRZSA-N 1 3 322.409 -1.856 20 30 DAEDHO C#CCNC(=O)CNC[C@@H](O)CNC(=O)C[C@@H]1CC[N@@H+](C)C1 ZINC001320297021 916500237 /nfs/dbraw/zinc/50/02/37/916500237.db2.gz XCDQFLQNTUPELS-QWHCGFSZSA-N 1 3 310.398 -1.856 20 30 DAEDHO C#CCNC(=O)CNC[C@@H](O)CNC(=O)C[C@@H]1CC[N@H+](C)C1 ZINC001320297021 916500254 /nfs/dbraw/zinc/50/02/54/916500254.db2.gz XCDQFLQNTUPELS-QWHCGFSZSA-N 1 3 310.398 -1.856 20 30 DAEDHO C#CCNC(=O)[C@@H](C)NC[C@H](O)CNC(=O)C12CC[NH+](CC1)C2 ZINC001320297140 916502718 /nfs/dbraw/zinc/50/27/18/916502718.db2.gz YLEYVAVTBFHQLH-OLZOCXBDSA-N 1 3 322.409 -1.713 20 30 DAEDHO C#CC[N@H+](C)CCCNC(=O)N1CCN2C(=O)[C@@H](N)C[C@H]2C1 ZINC000491781239 373437232 /nfs/dbraw/zinc/43/72/32/373437232.db2.gz NMXWAXGIAJLVKN-STQMWFEESA-N 1 3 307.398 -1.105 20 30 DAEDHO C#CC[N@@H+](C)CCCNC(=O)N1CCN2C(=O)[C@@H](N)C[C@H]2C1 ZINC000491781239 373437236 /nfs/dbraw/zinc/43/72/36/373437236.db2.gz NMXWAXGIAJLVKN-STQMWFEESA-N 1 3 307.398 -1.105 20 30 DAEDHO C#CCN1CCC(C(=O)NCC[NH2+][C@H](C)C(=O)NC(N)=O)CC1 ZINC001152330329 782131546 /nfs/dbraw/zinc/13/15/46/782131546.db2.gz MAXSICJGAUTWEG-LLVKDONJSA-N 1 3 323.397 -1.379 20 30 DAEDHO C#CCNC(=O)[C@H](C)[NH2+]C[C@H](O)CNC(=O)C1(N(C)C)CCC1 ZINC001268308490 775362686 /nfs/dbraw/zinc/36/26/86/775362686.db2.gz NALGQAXASQCAPA-STQMWFEESA-N 1 3 324.425 -1.325 20 30 DAEDHO N#CCNC(=O)CNC[C@H](O)CNC(=O)[C@@H]1C[NH+]2CCC1CC2 ZINC001268310021 775365187 /nfs/dbraw/zinc/36/51/87/775365187.db2.gz ZTGREYAAJNYDSM-QWHCGFSZSA-N 1 3 323.397 -1.965 20 30 DAEDHO C=CCNC(=O)CNC[C@@H](O)CNC(=O)C12CCC[NH+]1CCC2 ZINC001268316168 775367754 /nfs/dbraw/zinc/36/77/54/775367754.db2.gz QXMGZLRDIYLNML-CYBMUJFWSA-N 1 3 324.425 -1.016 20 30 DAEDHO C#CCNC(=O)CNCCNC(=O)c1ccn(CC[NH+](C)C)n1 ZINC001127563023 775812632 /nfs/dbraw/zinc/81/26/32/775812632.db2.gz SQDOOIUULPXSHF-UHFFFAOYSA-N 1 3 320.397 -1.487 20 30 DAEDHO C#CCNC(=O)CNCCNC(=O)[C@@H]1C[N@@H+]2CCC[C@@H]2CO1 ZINC001127780197 775864243 /nfs/dbraw/zinc/86/42/43/775864243.db2.gz WSTDXRSYMVHHLE-OLZOCXBDSA-N 1 3 308.382 -1.695 20 30 DAEDHO C#CCNC(=O)CNCCNC(=O)[C@@H]1C[N@H+]2CCC[C@@H]2CO1 ZINC001127780197 775864253 /nfs/dbraw/zinc/86/42/53/775864253.db2.gz WSTDXRSYMVHHLE-OLZOCXBDSA-N 1 3 308.382 -1.695 20 30 DAEDHO C#CCNC(=O)C[NH2+]C[C@H]1CN(C(=O)[C@@H](CC)N(C)C)CCO1 ZINC001273277109 776202441 /nfs/dbraw/zinc/20/24/41/776202441.db2.gz QFSNXZVKGNQEAL-UONOGXRCSA-N 1 3 324.425 -1.107 20 30 DAEDHO C#CCNC(=O)CNCCNC(=O)COC[C@@H](C)[NH+]1CCCC1 ZINC001134020774 776686625 /nfs/dbraw/zinc/68/66/25/776686625.db2.gz GVDONLRUPSPHLR-CQSZACIVSA-N 1 3 324.425 -1.058 20 30 DAEDHO C[NH+](C)CCn1cc(C(=O)NCCNCC(=O)NCC#N)cn1 ZINC001135114644 776735923 /nfs/dbraw/zinc/73/59/23/776735923.db2.gz LIQKPWIXQBGETH-UHFFFAOYSA-N 1 3 321.385 -1.596 20 30 DAEDHO C#CCN1CCC(C(=O)NCC[NH2+][C@@H]2CCC(=O)NC2=O)CC1 ZINC001152324160 779691172 /nfs/dbraw/zinc/69/11/72/779691172.db2.gz NVNBTJBIQQOBIU-CYBMUJFWSA-N 1 3 320.393 -1.157 20 30 DAEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N2C[C@@H]3CC[NH2+][C@@H]3C2)C1 ZINC001158305760 779772751 /nfs/dbraw/zinc/77/27/51/779772751.db2.gz LJNTVYKBHBUVLV-ZRUFSTJUSA-N 1 3 303.384 -1.487 20 30 DAEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N2CCC[C@@H]3[NH2+]C[C@@H]32)C1 ZINC001158424841 779775153 /nfs/dbraw/zinc/77/51/53/779775153.db2.gz UMERGZODAYBADS-RCWTZXSCSA-N 1 3 303.384 -1.344 20 30 DAEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N2C[C@@H]3CC[C@@H]([NH3+])[C@@H]3C2)C1 ZINC001161413319 779835356 /nfs/dbraw/zinc/83/53/56/779835356.db2.gz PFEBTTJBYVNLJS-KQSJRHEJSA-N 1 3 317.411 -1.111 20 30 DAEDHO NC(=O)c1ccc(C(=[NH2+])NC([O-])=C2C[NH2+]CC23CNC3)cc1 ZINC001220643892 780236940 /nfs/dbraw/zinc/23/69/40/780236940.db2.gz XDQZHYVKBORNPO-NSHDSACASA-N 1 3 301.350 -1.174 20 30 DAEDHO NC(=O)c1ccc(C(=[NH2+])NC([O-])=C2CNCC23C[NH2+]C3)cc1 ZINC001220643892 780236946 /nfs/dbraw/zinc/23/69/46/780236946.db2.gz XDQZHYVKBORNPO-NSHDSACASA-N 1 3 301.350 -1.174 20 30 DAEDHO C#CCNC(=O)CNC[C@H](O)CN(C)C(=O)C1CC[NH+](C)CC1 ZINC001278803539 780491043 /nfs/dbraw/zinc/49/10/43/780491043.db2.gz APKODDHAHAGAKE-AWEZNQCLSA-N 1 3 324.425 -1.514 20 30 DAEDHO N#CCNC(=O)CNCCN(CCO)C(=O)C12CC[NH+](CC1)C2 ZINC001279886053 780629438 /nfs/dbraw/zinc/62/94/38/780629438.db2.gz HCWUGSXDSBOXKN-UHFFFAOYSA-N 1 3 323.397 -1.868 20 30 DAEDHO C=CCNC(=O)[C@@H](C)NCCNC(=O)COCC[NH+](C)C ZINC001147893800 781459532 /nfs/dbraw/zinc/45/95/32/781459532.db2.gz UCLSXESDNJLIAE-GFCCVEGCSA-N 1 3 300.403 -1.039 20 30 DAEDHO N#CCNC(=O)CN[C@@H]1CCN(C(=O)C23CC[NH+](CC2)C3)C1 ZINC001187121424 781795348 /nfs/dbraw/zinc/79/53/48/781795348.db2.gz JTBIYXYXIYEHEX-GFCCVEGCSA-N 1 3 305.382 -1.088 20 30 DAEDHO C#CCNC(=O)CNC[C@@H]1CN(C(=O)CC[NH+](C)C)CCO1 ZINC001327021354 916980537 /nfs/dbraw/zinc/98/05/37/916980537.db2.gz WOCTUWQKCFPLIG-CYBMUJFWSA-N 1 3 310.398 -1.496 20 30 DAEDHO C#CCNC(=O)CNC[C@H]1CN(C(=O)CC[NH+](C)C)CCO1 ZINC001327021356 916980756 /nfs/dbraw/zinc/98/07/56/916980756.db2.gz WOCTUWQKCFPLIG-ZDUSSCGKSA-N 1 3 310.398 -1.496 20 30 DAEDHO C#CCN1CCC(C(=O)NCC[NH2+][C@@H](C)C(=O)NC(N)=O)CC1 ZINC001152330330 782130632 /nfs/dbraw/zinc/13/06/32/782130632.db2.gz MAXSICJGAUTWEG-NSHDSACASA-N 1 3 323.397 -1.379 20 30 DAEDHO CN1CC[C@@](O)(CNC(=[NH2+])N2CCN(c3ncccn3)CC2)C1 ZINC000262268799 662424419 /nfs/dbraw/zinc/42/44/19/662424419.db2.gz GHWBCTCFJGMFFP-OAHLLOKOSA-N 1 3 319.413 -1.020 20 30 DAEDHO C#CCN1CCC(C(=O)NC[C@@H]2C[N@H+](CCO)C[C@H]2O)CC1 ZINC000958725145 664288893 /nfs/dbraw/zinc/28/88/93/664288893.db2.gz WDHRLSGCDIGMCZ-HUUCEWRRSA-N 1 3 309.410 -1.267 20 30 DAEDHO C#CCN1CCC(C(=O)NC[C@@H]2C[N@@H+](CCO)C[C@H]2O)CC1 ZINC000958725145 664288894 /nfs/dbraw/zinc/28/88/94/664288894.db2.gz WDHRLSGCDIGMCZ-HUUCEWRRSA-N 1 3 309.410 -1.267 20 30 DAEDHO C[C@@H]1[C@H](C(=O)NC[C@H](O)CNCC(=O)NCC#N)CC[N@@H+]1C ZINC001272413224 775759875 /nfs/dbraw/zinc/75/98/75/775759875.db2.gz ALGDXRRHLAOATP-IJLUTSLNSA-N 1 3 311.386 -1.967 20 30 DAEDHO C[C@@H]1[C@H](C(=O)NC[C@H](O)CNCC(=O)NCC#N)CC[N@H+]1C ZINC001272413224 775759877 /nfs/dbraw/zinc/75/98/77/775759877.db2.gz ALGDXRRHLAOATP-IJLUTSLNSA-N 1 3 311.386 -1.967 20 30 DAEDHO C=CCNC(=O)CNCCNC(=O)[C@H]1C[N@@H+]2CCC[C@@H]2CO1 ZINC001127780439 775863658 /nfs/dbraw/zinc/86/36/58/775863658.db2.gz YYJJHESEVPPYQU-CHWSQXEVSA-N 1 3 310.398 -1.142 20 30 DAEDHO C=CCNC(=O)CNCCNC(=O)[C@H]1C[N@H+]2CCC[C@@H]2CO1 ZINC001127780439 775863663 /nfs/dbraw/zinc/86/36/63/775863663.db2.gz YYJJHESEVPPYQU-CHWSQXEVSA-N 1 3 310.398 -1.142 20 30 DAEDHO C#CCNC(=O)CNCCNC(=O)c1cnn(CC[NH+](C)C)c1 ZINC001135114805 776735341 /nfs/dbraw/zinc/73/53/41/776735341.db2.gz OJPATFWSERQYFJ-UHFFFAOYSA-N 1 3 320.397 -1.487 20 30 DAEDHO C[NH+]1CCC(OCC(=O)NCCNCC(=O)NCC#N)CC1 ZINC001135959685 776776008 /nfs/dbraw/zinc/77/60/08/776776008.db2.gz SRFLWNCKCKLGSV-UHFFFAOYSA-N 1 3 311.386 -1.557 20 30 DAEDHO C=CCNC(=O)NC(=O)CNCCNC(=O)[C@@H]1CC[N@@H+](C)C1 ZINC001151049259 779670028 /nfs/dbraw/zinc/67/00/28/779670028.db2.gz LRNXANANMAJRRN-LLVKDONJSA-N 1 3 311.386 -1.344 20 30 DAEDHO C=CCNC(=O)NC(=O)CNCCNC(=O)[C@@H]1CC[N@H+](C)C1 ZINC001151049259 779670036 /nfs/dbraw/zinc/67/00/36/779670036.db2.gz LRNXANANMAJRRN-LLVKDONJSA-N 1 3 311.386 -1.344 20 30 DAEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N2CCC[C@H]3[NH2+]C[C@H]32)C1 ZINC001158424840 779775575 /nfs/dbraw/zinc/77/55/75/779775575.db2.gz UMERGZODAYBADS-CHWFTXMASA-N 1 3 303.384 -1.344 20 30 DAEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N2C[C@@H]3CC[C@H]([NH3+])[C@@H]3C2)C1 ZINC001161413318 779835306 /nfs/dbraw/zinc/83/53/06/779835306.db2.gz PFEBTTJBYVNLJS-KNZXXDILSA-N 1 3 317.411 -1.111 20 30 DAEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N2C[C@@H]3CC[C@@H]([NH3+])[C@H]3C2)C1 ZINC001161413320 779836390 /nfs/dbraw/zinc/83/63/90/779836390.db2.gz PFEBTTJBYVNLJS-MJDLHHQISA-N 1 3 317.411 -1.111 20 30 DAEDHO CO[C@@H]1CN(C(=O)[C@@H]2C[C@@H](OS(C)(=O)=O)CN2)C[C@@H]1[NH3+] ZINC001161493250 779840626 /nfs/dbraw/zinc/84/06/26/779840626.db2.gz HSPHOLLAIFLYMY-XFWSIPNHSA-N 1 3 307.372 -2.122 20 30 DAEDHO NC(=O)c1ccc(C(N)=NC(=O)[C@H]2COC3(C[NH2+]C3)CN2)cc1 ZINC001220643352 780237659 /nfs/dbraw/zinc/23/76/59/780237659.db2.gz BNLLWPWOTQLCOU-LLVKDONJSA-N 1 3 317.349 -1.652 20 30 DAEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N2CC[C@@H]([NH3+])[C@H](O)C2)C1 ZINC001160655412 781380019 /nfs/dbraw/zinc/38/00/19/781380019.db2.gz LAGIKEWKUXZWRM-DOLQZWNJSA-N 1 3 307.372 -2.386 20 30 DAEDHO N#CCNC(=O)CN[C@H]1CCN(C(=O)C23CC[NH+](CC2)C3)C1 ZINC001317066935 916263231 /nfs/dbraw/zinc/26/32/31/916263231.db2.gz JTBIYXYXIYEHEX-LBPRGKRZSA-N 1 3 305.382 -1.088 20 30 DAEDHO C#CCNC(=O)CNC[C@H](O)CNC(=O)C[C@@H]1CC[N@@H+](C)C1 ZINC001320297022 916501568 /nfs/dbraw/zinc/50/15/68/916501568.db2.gz XCDQFLQNTUPELS-STQMWFEESA-N 1 3 310.398 -1.856 20 30 DAEDHO C#CCNC(=O)CNC[C@H](O)CNC(=O)C[C@@H]1CC[N@H+](C)C1 ZINC001320297022 916501585 /nfs/dbraw/zinc/50/15/85/916501585.db2.gz XCDQFLQNTUPELS-STQMWFEESA-N 1 3 310.398 -1.856 20 30 DAEDHO C#CCNC(=O)CNC[C@H](O)CNC(=O)C[C@H]1CC[N@@H+](C)C1 ZINC001320297020 916501812 /nfs/dbraw/zinc/50/18/12/916501812.db2.gz XCDQFLQNTUPELS-OLZOCXBDSA-N 1 3 310.398 -1.856 20 30 DAEDHO C#CCNC(=O)CNC[C@H](O)CNC(=O)C[C@H]1CC[N@H+](C)C1 ZINC001320297020 916501820 /nfs/dbraw/zinc/50/18/20/916501820.db2.gz XCDQFLQNTUPELS-OLZOCXBDSA-N 1 3 310.398 -1.856 20 30 DAEDHO C#CCN1CCC(C(=O)NC[C@H]2C[N@H+](CCO)C[C@H]2O)CC1 ZINC000958725146 664288768 /nfs/dbraw/zinc/28/87/68/664288768.db2.gz WDHRLSGCDIGMCZ-LSDHHAIUSA-N 1 3 309.410 -1.267 20 30 DAEDHO C#CCN1CCC(C(=O)NC[C@H]2C[N@@H+](CCO)C[C@H]2O)CC1 ZINC000958725146 664288769 /nfs/dbraw/zinc/28/87/69/664288769.db2.gz WDHRLSGCDIGMCZ-LSDHHAIUSA-N 1 3 309.410 -1.267 20 30 DAEDHO N#CCNC(=O)CNC[C@@H](O)CNC(=O)[C@H]1C[NH+]2CCC1CC2 ZINC001268310020 775364303 /nfs/dbraw/zinc/36/43/03/775364303.db2.gz ZTGREYAAJNYDSM-OLZOCXBDSA-N 1 3 323.397 -1.965 20 30 DAEDHO C[N@@H+]1CC[C@@H](C(=O)N(CCO)CCNCC(=O)NCC#N)C1 ZINC001272307562 775748345 /nfs/dbraw/zinc/74/83/45/775748345.db2.gz SZTFLNUELZEOKW-GFCCVEGCSA-N 1 3 311.386 -2.012 20 30 DAEDHO C[N@H+]1CC[C@@H](C(=O)N(CCO)CCNCC(=O)NCC#N)C1 ZINC001272307562 775748349 /nfs/dbraw/zinc/74/83/49/775748349.db2.gz SZTFLNUELZEOKW-GFCCVEGCSA-N 1 3 311.386 -2.012 20 30 DAEDHO C#CCNC(=O)CNC[C@@H](O)CNC(=O)[C@@H]1CC[N@H+](C)[C@@H]1C ZINC001272413765 775758226 /nfs/dbraw/zinc/75/82/26/775758226.db2.gz IQIRZXPPDDJXAI-JHJVBQTASA-N 1 3 310.398 -1.857 20 30 DAEDHO C#CCNC(=O)CNC[C@@H](O)CNC(=O)[C@@H]1CC[N@@H+](C)[C@@H]1C ZINC001272413765 775758231 /nfs/dbraw/zinc/75/82/31/775758231.db2.gz IQIRZXPPDDJXAI-JHJVBQTASA-N 1 3 310.398 -1.857 20 30 DAEDHO C#CCN1CCC(C(=O)NC[C@@H](O)C[NH2+][C@@H]2CCNC2=O)CC1 ZINC001272585035 775783652 /nfs/dbraw/zinc/78/36/52/775783652.db2.gz SNEVJTNFEHOZMD-UONOGXRCSA-N 1 3 322.409 -1.713 20 30 DAEDHO C#CCN1CCC(C(=O)NC[C@@H](O)C[NH2+][C@H]2CCNC2=O)CC1 ZINC001272585031 775784430 /nfs/dbraw/zinc/78/44/30/775784430.db2.gz SNEVJTNFEHOZMD-KBPBESRZSA-N 1 3 322.409 -1.713 20 30 DAEDHO C#CCNC(=O)CNCCNC(=O)[C@H]1C[N@@H+]2CCC[C@@H]2CO1 ZINC001127780196 775864171 /nfs/dbraw/zinc/86/41/71/775864171.db2.gz WSTDXRSYMVHHLE-CHWSQXEVSA-N 1 3 308.382 -1.695 20 30 DAEDHO C#CCNC(=O)CNCCNC(=O)[C@H]1C[N@H+]2CCC[C@@H]2CO1 ZINC001127780196 775864180 /nfs/dbraw/zinc/86/41/80/775864180.db2.gz WSTDXRSYMVHHLE-CHWSQXEVSA-N 1 3 308.382 -1.695 20 30 DAEDHO C#CCNC(=O)CNCCNC(=O)[C@@H]1C[N@@H+]2CCC[C@H]2CO1 ZINC001127780199 775864403 /nfs/dbraw/zinc/86/44/03/775864403.db2.gz WSTDXRSYMVHHLE-STQMWFEESA-N 1 3 308.382 -1.695 20 30 DAEDHO C#CCNC(=O)CNCCNC(=O)[C@@H]1C[N@H+]2CCC[C@H]2CO1 ZINC001127780199 775864412 /nfs/dbraw/zinc/86/44/12/775864412.db2.gz WSTDXRSYMVHHLE-STQMWFEESA-N 1 3 308.382 -1.695 20 30 DAEDHO N#CCNC(=O)CNCCNC(=O)[C@@H]1C[N@@H+]2CCC[C@H]2CO1 ZINC001127779114 775864772 /nfs/dbraw/zinc/86/47/72/775864772.db2.gz JGJQTRROAQRBBG-RYUDHWBXSA-N 1 3 309.370 -1.805 20 30 DAEDHO N#CCNC(=O)CNCCNC(=O)[C@@H]1C[N@H+]2CCC[C@H]2CO1 ZINC001127779114 775864776 /nfs/dbraw/zinc/86/47/76/775864776.db2.gz JGJQTRROAQRBBG-RYUDHWBXSA-N 1 3 309.370 -1.805 20 30 DAEDHO C=CCNC(=O)NC(=O)CNCCNC(=O)[C@H]1CC[N@@H+](C)C1 ZINC001151049260 779669407 /nfs/dbraw/zinc/66/94/07/779669407.db2.gz LRNXANANMAJRRN-NSHDSACASA-N 1 3 311.386 -1.344 20 30 DAEDHO C=CCNC(=O)NC(=O)CNCCNC(=O)[C@H]1CC[N@H+](C)C1 ZINC001151049260 779669410 /nfs/dbraw/zinc/66/94/10/779669410.db2.gz LRNXANANMAJRRN-NSHDSACASA-N 1 3 311.386 -1.344 20 30 DAEDHO C#CCN1CCC(C(=O)NCC[NH2+][C@H]2CCC(=O)NC2=O)CC1 ZINC001152324161 779691056 /nfs/dbraw/zinc/69/10/56/779691056.db2.gz NVNBTJBIQQOBIU-ZDUSSCGKSA-N 1 3 320.393 -1.157 20 30 DAEDHO CN(C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1)[C@@H]1[C@H]2C[NH2+]C[C@H]21 ZINC001161222361 779830941 /nfs/dbraw/zinc/83/09/41/779830941.db2.gz YIDDSFKIUVGZRP-UVOCVTCTSA-N 1 3 303.384 -1.631 20 30 DAEDHO C=CCNC(=O)CNC[C@H](O)CN(C)C(=O)C12CC[NH+](CC1)C2 ZINC001278826388 780494230 /nfs/dbraw/zinc/49/42/30/780494230.db2.gz FIMUDNTYGPJBPY-ZDUSSCGKSA-N 1 3 324.425 -1.207 20 30 DAEDHO C#CCNC(=O)CN[C@@H]1CCN(C(=O)COCC[NH+](C)C)C1 ZINC001187115568 781796224 /nfs/dbraw/zinc/79/62/24/781796224.db2.gz MRTVONYLOZPMEW-CYBMUJFWSA-N 1 3 310.398 -1.496 20 30 DAEDHO C#CCNC(=O)CNC[C@H](O)CNC(=O)[C@@H]1C[NH+]2CCC1CC2 ZINC001320228866 916481461 /nfs/dbraw/zinc/48/14/61/916481461.db2.gz CZHCLFCIEXVTRY-UONOGXRCSA-N 1 3 322.409 -1.856 20 30 DAEDHO C#CCNC(=O)CNCCN(CCO)C(=O)C12CC[NH+](CC1)C2 ZINC001326135037 916901793 /nfs/dbraw/zinc/90/17/93/916901793.db2.gz NIEVYWJZTUPOBY-UHFFFAOYSA-N 1 3 322.409 -1.758 20 30 DAEDHO C#CCNc1nc(NCCN(C)C)nc(NCC[NH+](C)C)n1 ZINC000491125991 373430859 /nfs/dbraw/zinc/43/08/59/373430859.db2.gz JMGGDEZKRSJWGO-UHFFFAOYSA-N 1 3 306.418 -1.871 20 30 DAEDHO CN1CC[C@](O)(CNC(=[NH2+])N2CCN(c3ncccn3)CC2)C1 ZINC000262268797 662424681 /nfs/dbraw/zinc/42/46/81/662424681.db2.gz GHWBCTCFJGMFFP-HNNXBMFYSA-N 1 3 319.413 -1.020 20 30 DAEDHO C#CCN1CCC(C(=O)NC[C@H]2C[N@@H+](CCO)C[C@@H]2O)CC1 ZINC000958725143 664288665 /nfs/dbraw/zinc/28/86/65/664288665.db2.gz WDHRLSGCDIGMCZ-GJZGRUSLSA-N 1 3 309.410 -1.267 20 30 DAEDHO C#CCN1CCC(C(=O)NC[C@H]2C[N@H+](CCO)C[C@@H]2O)CC1 ZINC000958725143 664288664 /nfs/dbraw/zinc/28/86/64/664288664.db2.gz WDHRLSGCDIGMCZ-GJZGRUSLSA-N 1 3 309.410 -1.267 20 30 DAEDHO C[C@@H]1[C@H](C(=O)NC[C@@H](O)CNCC(=O)NCC#N)CC[N@@H+]1C ZINC001272413223 775759810 /nfs/dbraw/zinc/75/98/10/775759810.db2.gz ALGDXRRHLAOATP-GRYCIOLGSA-N 1 3 311.386 -1.967 20 30 DAEDHO C[C@@H]1[C@H](C(=O)NC[C@@H](O)CNCC(=O)NCC#N)CC[N@H+]1C ZINC001272413223 775759812 /nfs/dbraw/zinc/75/98/12/775759812.db2.gz ALGDXRRHLAOATP-GRYCIOLGSA-N 1 3 311.386 -1.967 20 30 DAEDHO C=CCNC(=O)[C@H](C)NC[C@@H](O)CNC(=O)C12CC[NH+](CC1)C2 ZINC001272558903 775776531 /nfs/dbraw/zinc/77/65/31/775776531.db2.gz CRPMUMWQWJQBAW-QWHCGFSZSA-N 1 3 324.425 -1.160 20 30 DAEDHO C[NH+](C)CCn1ccc(C(=O)NCCNCC(=O)NCC#N)n1 ZINC001127576441 775814082 /nfs/dbraw/zinc/81/40/82/775814082.db2.gz PXMMJZXCWCPJLN-UHFFFAOYSA-N 1 3 321.385 -1.596 20 30 DAEDHO C=CCNC(=O)CNCCNC(=O)[C@@H]1C[N@@H+]2CCC[C@H]2CO1 ZINC001127780442 775864282 /nfs/dbraw/zinc/86/42/82/775864282.db2.gz YYJJHESEVPPYQU-STQMWFEESA-N 1 3 310.398 -1.142 20 30 DAEDHO C=CCNC(=O)CNCCNC(=O)[C@@H]1C[N@H+]2CCC[C@H]2CO1 ZINC001127780442 775864290 /nfs/dbraw/zinc/86/42/90/775864290.db2.gz YYJJHESEVPPYQU-STQMWFEESA-N 1 3 310.398 -1.142 20 30 DAEDHO C#CCNC(=O)[C@H](C)NCCNC(=O)COC1CC[NH+](C)CC1 ZINC001135963557 776776401 /nfs/dbraw/zinc/77/64/01/776776401.db2.gz TVJPVIWFQRTWHM-ZDUSSCGKSA-N 1 3 324.425 -1.059 20 30 DAEDHO C#CCNC(=O)[C@@H](C)NCCNC(=O)COC1CC[NH+](C)CC1 ZINC001135963556 776776510 /nfs/dbraw/zinc/77/65/10/776776510.db2.gz TVJPVIWFQRTWHM-CYBMUJFWSA-N 1 3 324.425 -1.059 20 30 DAEDHO C[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OS(C)(=O)=O)CN2)C[C@@H]1[NH3+] ZINC001157803611 779759525 /nfs/dbraw/zinc/75/95/25/779759525.db2.gz HCHKJNHJZWLKKR-ZNSHCXBVSA-N 1 3 305.400 -1.111 20 30 DAEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N2C[C@H]([NH3+])C3(COC3)C2)C1 ZINC001161511294 779841743 /nfs/dbraw/zinc/84/17/43/779841743.db2.gz YIWCAXZZSQDNJD-UTLUCORTSA-N 1 3 319.383 -2.121 20 30 DAEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N2C[C@@H]([NH3+])C3(COC3)C2)C1 ZINC001161511293 779842503 /nfs/dbraw/zinc/84/25/03/779842503.db2.gz YIWCAXZZSQDNJD-KXUCPTDWSA-N 1 3 319.383 -2.121 20 30 DAEDHO C[C@H]1CC[C@H](NC(=O)[C@@H]2C[C@@H](OS(C)(=O)=O)CN2)C[NH2+]1 ZINC001219586924 780120697 /nfs/dbraw/zinc/12/06/97/780120697.db2.gz JPXBTHNWSATWEP-MMWGEVLESA-N 1 3 305.400 -1.050 20 30 DAEDHO CN(CC[NH3+])CCNC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1 ZINC001220517604 780221882 /nfs/dbraw/zinc/22/18/82/780221882.db2.gz SGOFJBLARNVTJI-ZJUUUORDSA-N 1 3 308.404 -2.300 20 30 DAEDHO N#C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCC[NH3+])C(N)=O ZINC001220527989 780222796 /nfs/dbraw/zinc/22/27/96/780222796.db2.gz VPJDNDDKEGGNSF-AXFHLTTASA-N 1 3 324.385 -2.073 20 30 DAEDHO N#C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCC[NH3+])C(N)=O ZINC001220527990 780222940 /nfs/dbraw/zinc/22/29/40/780222940.db2.gz VPJDNDDKEGGNSF-DCAQKATOSA-N 1 3 324.385 -2.073 20 30 DAEDHO NC(=O)c1ccc(C(N)=NC(=O)[C@@H]2COC3(C[NH2+]C3)CN2)cc1 ZINC001220643353 780237183 /nfs/dbraw/zinc/23/71/83/780237183.db2.gz BNLLWPWOTQLCOU-NSHDSACASA-N 1 3 317.349 -1.652 20 30 DAEDHO NC(=O)c1ccc(C(N)=NC(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]3N2)cc1 ZINC001220643327 780237628 /nfs/dbraw/zinc/23/76/28/780237628.db2.gz ANQWMNWEYHHZHR-SDDRHHMPSA-N 1 3 301.350 -1.033 20 30 DAEDHO N=C(NC(O)=C1C[C@H]2C[NH2+]C[C@H]2N1)c1ccc(C(N)=O)cc1 ZINC001220643327 780237634 /nfs/dbraw/zinc/23/76/34/780237634.db2.gz ANQWMNWEYHHZHR-SDDRHHMPSA-N 1 3 301.350 -1.033 20 30 DAEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)NCCO[C@@H]2CC[NH2+]C2)C1 ZINC001220937118 780262789 /nfs/dbraw/zinc/26/27/89/780262789.db2.gz MKCGVMZLUGSAOI-MXWKQRLJSA-N 1 3 321.399 -1.812 20 30 DAEDHO C#CCNC(=O)CNC[C@H]1CN(C(=O)CC[N@@H+](C)CC)CCO1 ZINC001280653007 780640986 /nfs/dbraw/zinc/64/09/86/780640986.db2.gz VMCKZYUJVYKKJS-AWEZNQCLSA-N 1 3 324.425 -1.105 20 30 DAEDHO C#CCNC(=O)CNC[C@H]1CN(C(=O)CC[N@H+](C)CC)CCO1 ZINC001280653007 780640988 /nfs/dbraw/zinc/64/09/88/780640988.db2.gz VMCKZYUJVYKKJS-AWEZNQCLSA-N 1 3 324.425 -1.105 20 30 DAEDHO C#CCN1CCC(C(=O)N(C)C[C@@H](O)C[NH2+][C@H](C)C(N)=O)CC1 ZINC001284477612 780820223 /nfs/dbraw/zinc/82/02/23/780820223.db2.gz PFARPCDLMKBHDL-OCCSQVGLSA-N 1 3 324.425 -1.386 20 30 DAEDHO C#CCN1CCC(C(=O)NCCC[NH2+]CC(=O)NC(N)=O)CC1 ZINC001176926198 781625218 /nfs/dbraw/zinc/62/52/18/781625218.db2.gz ITPGSLFSEDNMPK-UHFFFAOYSA-N 1 3 323.397 -1.378 20 30 DAEDHO C#CCNC(=O)[C@H](C)N[C@@H]1CCN(C(=O)COCC[NH+](C)C)C1 ZINC001187107048 781795312 /nfs/dbraw/zinc/79/53/12/781795312.db2.gz TUAWWWCYSMTDSQ-UONOGXRCSA-N 1 3 324.425 -1.107 20 30 DAEDHO C#CCNC(=O)[C@@H](C)N[C@@H]1CCN(C(=O)COCC[NH+](C)C)C1 ZINC001187107049 781795365 /nfs/dbraw/zinc/79/53/65/781795365.db2.gz TUAWWWCYSMTDSQ-ZIAGYGMSSA-N 1 3 324.425 -1.107 20 30 DAEDHO C[NH+](C)CCOCC(=O)N1CC[C@@H](NCC(=O)NCC#N)C1 ZINC001187115873 781795773 /nfs/dbraw/zinc/79/57/73/781795773.db2.gz UUWACXIQKIVERS-GFCCVEGCSA-N 1 3 311.386 -1.605 20 30 DAEDHO C#CCNC(=O)[C@@H](C)NC[C@@H](O)CNC(=O)C12CC[NH+](CC1)C2 ZINC001320297120 916501181 /nfs/dbraw/zinc/50/11/81/916501181.db2.gz YLEYVAVTBFHQLH-CHWSQXEVSA-N 1 3 322.409 -1.713 20 30 DAEDHO C#CCNC(=O)[C@H](C)NC[C@H](O)CNC(=O)C12CC[NH+](CC1)C2 ZINC001320297142 916501943 /nfs/dbraw/zinc/50/19/43/916501943.db2.gz YLEYVAVTBFHQLH-STQMWFEESA-N 1 3 322.409 -1.713 20 30 DAEDHO C#CC[N@H+](C)CCCNC(=O)N1CCN2C(=O)[C@@H](N)C[C@@H]2C1 ZINC000491781237 373437785 /nfs/dbraw/zinc/43/77/85/373437785.db2.gz NMXWAXGIAJLVKN-OLZOCXBDSA-N 1 3 307.398 -1.105 20 30 DAEDHO C#CC[N@@H+](C)CCCNC(=O)N1CCN2C(=O)[C@@H](N)C[C@@H]2C1 ZINC000491781237 373437792 /nfs/dbraw/zinc/43/77/92/373437792.db2.gz NMXWAXGIAJLVKN-OLZOCXBDSA-N 1 3 307.398 -1.105 20 30 DAEDHO C#CCNC(=O)CNC[C@@H]1CN(C(=O)CC[NH+](C)C)CCCO1 ZINC001201334528 782216880 /nfs/dbraw/zinc/21/68/80/782216880.db2.gz JWFNMAZOKWFRTQ-CQSZACIVSA-N 1 3 324.425 -1.105 20 30 DAEDHO C#CCNC(=O)CN[C@@H]1CCCN(C(=O)COCC[NH+](C)C)C1 ZINC001210678953 775155114 /nfs/dbraw/zinc/15/51/14/775155114.db2.gz YRDANGRJXMENRY-CQSZACIVSA-N 1 3 324.425 -1.105 20 30 DAEDHO C#CCNC(=O)[C@H](C)[NH2+]C[C@@H](O)CNC(=O)C1(N(C)C)CCC1 ZINC001268308489 775363509 /nfs/dbraw/zinc/36/35/09/775363509.db2.gz NALGQAXASQCAPA-QWHCGFSZSA-N 1 3 324.425 -1.325 20 30 DAEDHO N#CCNC(=O)CNC[C@@H](O)CNC(=O)[C@@H]1C[NH+]2CCC1CC2 ZINC001268310014 775364097 /nfs/dbraw/zinc/36/40/97/775364097.db2.gz ZTGREYAAJNYDSM-CHWSQXEVSA-N 1 3 323.397 -1.965 20 30 DAEDHO C#CCNC(=O)CNC[C@@H](O)CNC(=O)C(C)(C)[NH+]1CCCC1 ZINC001268316067 775366838 /nfs/dbraw/zinc/36/68/38/775366838.db2.gz HEIDZNKAQNUAGL-CYBMUJFWSA-N 1 3 324.425 -1.323 20 30 DAEDHO C#CCNC(=O)CNC[C@H](O)CNC(=O)C(C)(C)[NH+]1CCCC1 ZINC001268316077 775367792 /nfs/dbraw/zinc/36/77/92/775367792.db2.gz HEIDZNKAQNUAGL-ZDUSSCGKSA-N 1 3 324.425 -1.323 20 30 DAEDHO C#CCNC(=O)CNC[C@H](O)CNC(=O)[C@@H]1CC[N@H+](C)[C@@H]1C ZINC001272413764 775757948 /nfs/dbraw/zinc/75/79/48/775757948.db2.gz IQIRZXPPDDJXAI-FRRDWIJNSA-N 1 3 310.398 -1.857 20 30 DAEDHO C#CCNC(=O)CNC[C@H](O)CNC(=O)[C@@H]1CC[N@@H+](C)[C@@H]1C ZINC001272413764 775757953 /nfs/dbraw/zinc/75/79/53/775757953.db2.gz IQIRZXPPDDJXAI-FRRDWIJNSA-N 1 3 310.398 -1.857 20 30 DAEDHO C#CCNC(=O)CNCCNC(=O)[C@H]1C[N@@H+]2CCC[C@H]2CO1 ZINC001127780198 775863460 /nfs/dbraw/zinc/86/34/60/775863460.db2.gz WSTDXRSYMVHHLE-QWHCGFSZSA-N 1 3 308.382 -1.695 20 30 DAEDHO C#CCNC(=O)CNCCNC(=O)[C@H]1C[N@H+]2CCC[C@H]2CO1 ZINC001127780198 775863469 /nfs/dbraw/zinc/86/34/69/775863469.db2.gz WSTDXRSYMVHHLE-QWHCGFSZSA-N 1 3 308.382 -1.695 20 30 DAEDHO C=CCNC(=O)CNCCNC(=O)[C@@H]1C[N@@H+]2CCC[C@@H]2CO1 ZINC001127780440 775864327 /nfs/dbraw/zinc/86/43/27/775864327.db2.gz YYJJHESEVPPYQU-OLZOCXBDSA-N 1 3 310.398 -1.142 20 30 DAEDHO C=CCNC(=O)CNCCNC(=O)[C@@H]1C[N@H+]2CCC[C@@H]2CO1 ZINC001127780440 775864334 /nfs/dbraw/zinc/86/43/34/775864334.db2.gz YYJJHESEVPPYQU-OLZOCXBDSA-N 1 3 310.398 -1.142 20 30 DAEDHO C=CCNC(=O)CNCCNC(=O)[C@@H]1C[N@@H+]2CC3CC2(C3)CO1 ZINC001131526083 776574407 /nfs/dbraw/zinc/57/44/07/776574407.db2.gz XYBMSMTUPIKSCE-UYJPIKCFSA-N 1 3 322.409 -1.142 20 30 DAEDHO C=CCNC(=O)CNCCNC(=O)[C@@H]1C[N@H+]2CC3CC2(C3)CO1 ZINC001131526083 776574416 /nfs/dbraw/zinc/57/44/16/776574416.db2.gz XYBMSMTUPIKSCE-UYJPIKCFSA-N 1 3 322.409 -1.142 20 30 DAEDHO C#CCNC(=O)CNCCNC(=O)COC1CC[NH+](C)CC1 ZINC001135958863 776776484 /nfs/dbraw/zinc/77/64/84/776776484.db2.gz HFMXRBSOUSNXCF-UHFFFAOYSA-N 1 3 310.398 -1.448 20 30 DAEDHO CN(C[C@@H]1C[NH2+]CCO1)C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1 ZINC001157720637 779757781 /nfs/dbraw/zinc/75/77/81/779757781.db2.gz NKZNUDYYJIBIBO-VWYCJHECSA-N 1 3 321.399 -1.860 20 30 DAEDHO C#CCNC(=O)CN[C@@H]1CN(C(=O)COCC[NH+](C)C)C[C@H]1C ZINC001216402303 780012978 /nfs/dbraw/zinc/01/29/78/780012978.db2.gz YZPQQCBJRRZHCY-ZIAGYGMSSA-N 1 3 324.425 -1.250 20 30 DAEDHO N#Cc1nc(N)c(NC(=O)[C@]23C[NH2+]C[C@H]2CNCC3)nc1C#N ZINC001218596112 780035566 /nfs/dbraw/zinc/03/55/66/780035566.db2.gz VGZKDXDNUICJFF-XLKFXECMSA-N 1 3 312.337 -1.060 20 30 DAEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)NC[C@]2(F)CCC[NH2+]C2)C1 ZINC001219767984 780146610 /nfs/dbraw/zinc/14/66/10/780146610.db2.gz JDKFCAYRAYYACX-SCVCMEIPSA-N 1 3 323.390 -1.099 20 30 DAEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N[C@H]2CO[C@@H]3C[NH2+]C[C@H]23)C1 ZINC001219856415 780157590 /nfs/dbraw/zinc/15/75/90/780157590.db2.gz LSFNEFNPZHBCRR-SAVGLBRCSA-N 1 3 319.383 -2.204 20 30 DAEDHO C=CCN1CCC[C@H]1CNC(=O)CN(CC[NH3+])S(C)(=O)=O ZINC001220868253 780255352 /nfs/dbraw/zinc/25/53/52/780255352.db2.gz FOSRCARPDWKZBD-LBPRGKRZSA-N 1 3 318.443 -1.027 20 30 DAEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)NCCO[C@H]2CC[NH2+]C2)C1 ZINC001220937117 780261966 /nfs/dbraw/zinc/26/19/66/780261966.db2.gz MKCGVMZLUGSAOI-AXFHLTTASA-N 1 3 321.399 -1.812 20 30 DAEDHO C=CCNC(=O)NC(=O)CNCCNC(=O)C12CC[NH+](CC1)C2 ZINC001147977196 781460707 /nfs/dbraw/zinc/46/07/07/781460707.db2.gz MQODNEUXPLUKLR-UHFFFAOYSA-N 1 3 323.397 -1.200 20 30 DAEDHO C#CCNC(=O)CNC[C@@H](O)CNC(=O)[C@H]1C[NH+]2CCC1CC2 ZINC001320228865 916479033 /nfs/dbraw/zinc/47/90/33/916479033.db2.gz CZHCLFCIEXVTRY-KGLIPLIRSA-N 1 3 322.409 -1.856 20 30 DAEDHO C#CCNC(=O)CNC[C@@H](O)CNC(=O)[C@@H]1C[NH+]2CCC1CC2 ZINC001320228867 916480557 /nfs/dbraw/zinc/48/05/57/916480557.db2.gz CZHCLFCIEXVTRY-ZIAGYGMSSA-N 1 3 322.409 -1.856 20 30 DAEDHO C#CCNC(=O)CN[C@H]1CCCN(C(=O)COCC[NH+](C)C)C1 ZINC001210678952 775154717 /nfs/dbraw/zinc/15/47/17/775154717.db2.gz YRDANGRJXMENRY-AWEZNQCLSA-N 1 3 324.425 -1.105 20 30 DAEDHO C#CCNC(=O)[C@@H](C)[NH2+]C[C@H](O)CNC(=O)C1(N(C)C)CCC1 ZINC001268308488 775362636 /nfs/dbraw/zinc/36/26/36/775362636.db2.gz NALGQAXASQCAPA-OLZOCXBDSA-N 1 3 324.425 -1.325 20 30 DAEDHO C=CCNC(=O)[C@@H](C)NC[C@@H](O)CNC(=O)C12CC[NH+](CC1)C2 ZINC001272558899 775777143 /nfs/dbraw/zinc/77/71/43/775777143.db2.gz CRPMUMWQWJQBAW-CHWSQXEVSA-N 1 3 324.425 -1.160 20 30 DAEDHO C#CCN1CCC(C(=O)NC[C@H](O)C[NH2+][C@H]2CCNC2=O)CC1 ZINC001272585033 775784021 /nfs/dbraw/zinc/78/40/21/775784021.db2.gz SNEVJTNFEHOZMD-KGLIPLIRSA-N 1 3 322.409 -1.713 20 30 DAEDHO C#CCN1CCC(C(=O)NC[C@@H](O)C[NH2+]CC(=O)N(C)C)CC1 ZINC001272584382 775784397 /nfs/dbraw/zinc/78/43/97/775784397.db2.gz NDHXYERIPRYTEW-AWEZNQCLSA-N 1 3 324.425 -1.514 20 30 DAEDHO N#CCNC(=O)CNCCNC(=O)[C@@H]1C[N@@H+]2CCC[C@@H]2CO1 ZINC001127779108 775863788 /nfs/dbraw/zinc/86/37/88/775863788.db2.gz JGJQTRROAQRBBG-NEPJUHHUSA-N 1 3 309.370 -1.805 20 30 DAEDHO N#CCNC(=O)CNCCNC(=O)[C@@H]1C[N@H+]2CCC[C@@H]2CO1 ZINC001127779108 775863791 /nfs/dbraw/zinc/86/37/91/775863791.db2.gz JGJQTRROAQRBBG-NEPJUHHUSA-N 1 3 309.370 -1.805 20 30 DAEDHO N#CCNC(=O)CNCCNC(=O)[C@H]1C[N@@H+]2CCC[C@H]2CO1 ZINC001127779111 775864985 /nfs/dbraw/zinc/86/49/85/775864985.db2.gz JGJQTRROAQRBBG-NWDGAFQWSA-N 1 3 309.370 -1.805 20 30 DAEDHO N#CCNC(=O)CNCCNC(=O)[C@H]1C[N@H+]2CCC[C@H]2CO1 ZINC001127779111 775864988 /nfs/dbraw/zinc/86/49/88/775864988.db2.gz JGJQTRROAQRBBG-NWDGAFQWSA-N 1 3 309.370 -1.805 20 30 DAEDHO C#CCNC(=O)CNCCNC(=O)[C@@H]1C[N@@H+]2CC3CC2(C3)CO1 ZINC001131520075 776573460 /nfs/dbraw/zinc/57/34/60/776573460.db2.gz SXLAISGFSOAIJU-UYJPIKCFSA-N 1 3 320.393 -1.695 20 30 DAEDHO C#CCNC(=O)CNCCNC(=O)[C@@H]1C[N@H+]2CC3CC2(C3)CO1 ZINC001131520075 776573466 /nfs/dbraw/zinc/57/34/66/776573466.db2.gz SXLAISGFSOAIJU-UYJPIKCFSA-N 1 3 320.393 -1.695 20 30 DAEDHO N#CCNC(=O)CNCCNC(=O)[C@H]1C[N@@H+]2CC3CC2(C3)CO1 ZINC001131520037 776573800 /nfs/dbraw/zinc/57/38/00/776573800.db2.gz RSWHLFLEFJFQFW-MQYJIDSJSA-N 1 3 321.381 -1.805 20 30 DAEDHO N#CCNC(=O)CNCCNC(=O)[C@H]1C[N@H+]2CC3CC2(C3)CO1 ZINC001131520037 776573808 /nfs/dbraw/zinc/57/38/08/776573808.db2.gz RSWHLFLEFJFQFW-MQYJIDSJSA-N 1 3 321.381 -1.805 20 30 DAEDHO C#CCNC(=O)CNCCNC(=O)[C@H]1C[N@@H+]2CC3CC2(C3)CO1 ZINC001131520074 776574812 /nfs/dbraw/zinc/57/48/12/776574812.db2.gz SXLAISGFSOAIJU-MFOWVQHXSA-N 1 3 320.393 -1.695 20 30 DAEDHO C#CCNC(=O)CNCCNC(=O)[C@H]1C[N@H+]2CC3CC2(C3)CO1 ZINC001131520074 776574816 /nfs/dbraw/zinc/57/48/16/776574816.db2.gz SXLAISGFSOAIJU-MFOWVQHXSA-N 1 3 320.393 -1.695 20 30 DAEDHO CN(C[C@H]1C[NH2+]CCO1)C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1 ZINC001157720636 779757497 /nfs/dbraw/zinc/75/74/97/779757497.db2.gz NKZNUDYYJIBIBO-MXWKQRLJSA-N 1 3 321.399 -1.860 20 30 DAEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N2CC3CC2(C[NH3+])C3)C1 ZINC001158187203 779771396 /nfs/dbraw/zinc/77/13/96/779771396.db2.gz OCQUWALBOONJHH-OWNCLDLKSA-N 1 3 303.384 -1.357 20 30 DAEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N2CCC[C@@H]3[NH2+]C[C@H]32)C1 ZINC001158424843 779775761 /nfs/dbraw/zinc/77/57/61/779775761.db2.gz UMERGZODAYBADS-VPOLOUISSA-N 1 3 303.384 -1.344 20 30 DAEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N2CC[C@@H]([NH3+])[C@@H](F)C2)C1 ZINC001160650016 779814443 /nfs/dbraw/zinc/81/44/43/779814443.db2.gz QGJRZRSFDFSNRN-RGOKHQFPSA-N 1 3 309.363 -1.409 20 30 DAEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N2CC[C@@](F)(C[NH3+])C2)C1 ZINC001161246994 779830417 /nfs/dbraw/zinc/83/04/17/779830417.db2.gz UFAPLLCQHJFSSX-WCABBAIRSA-N 1 3 309.363 -1.408 20 30 DAEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N2CC[C@](F)(C[NH3+])C2)C1 ZINC001161246995 779830758 /nfs/dbraw/zinc/83/07/58/779830758.db2.gz UFAPLLCQHJFSSX-YWVKMMECSA-N 1 3 309.363 -1.408 20 30 DAEDHO C[C@H]1CN(C(=O)[C@@H]2C[C@@H](OS(C)(=O)=O)C[NH2+]2)C[C@H](C)N1 ZINC001161231784 779831699 /nfs/dbraw/zinc/83/16/99/779831699.db2.gz QJXMSJCNCHMPKL-MMWGEVLESA-N 1 3 305.400 -1.098 20 30 DAEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N[C@@H]2C[NH2+]CC[C@H]2F)C1 ZINC001221368032 780292725 /nfs/dbraw/zinc/29/27/25/780292725.db2.gz WABAMXZHAFCYLA-DOLQZWNJSA-N 1 3 309.363 -1.491 20 30 DAEDHO C#CCNC(=O)CNC[C@@H](O)CN(C)C(=O)C1CC[NH+](C)CC1 ZINC001278803540 780490563 /nfs/dbraw/zinc/49/05/63/780490563.db2.gz APKODDHAHAGAKE-CQSZACIVSA-N 1 3 324.425 -1.514 20 30 DAEDHO C=CCNC(=O)CNC[C@@H](O)CN(C)C(=O)C12CC[NH+](CC1)C2 ZINC001278826386 780493315 /nfs/dbraw/zinc/49/33/15/780493315.db2.gz FIMUDNTYGPJBPY-CYBMUJFWSA-N 1 3 324.425 -1.207 20 30 DAEDHO C#CCN1CCC(C(=O)N(C)C[C@@H](O)C[NH2+][C@@H](C)C(N)=O)CC1 ZINC001284477610 780819739 /nfs/dbraw/zinc/81/97/39/780819739.db2.gz PFARPCDLMKBHDL-JSGCOSHPSA-N 1 3 324.425 -1.386 20 30 DAEDHO C#CCN1CCC(C(=O)N(C)C[C@H](O)C[NH2+][C@H](C)C(N)=O)CC1 ZINC001284477614 780820193 /nfs/dbraw/zinc/82/01/93/780820193.db2.gz PFARPCDLMKBHDL-TZMCWYRMSA-N 1 3 324.425 -1.386 20 30 DAEDHO C=CCNC(=O)[C@H](C)NCCNC(=O)COCC[NH+](C)C ZINC001147893801 781458885 /nfs/dbraw/zinc/45/88/85/781458885.db2.gz UCLSXESDNJLIAE-LBPRGKRZSA-N 1 3 300.403 -1.039 20 30 DAEDHO C=CC[NH+]1CCC(NC(=O)C(=O)N2CCNCCNCC2)CC1 ZINC000911235432 663140364 /nfs/dbraw/zinc/14/03/64/663140364.db2.gz DPJHTGNZKPAEKT-UHFFFAOYSA-N 1 3 323.441 -1.226 20 30 DAEDHO C#CCN1CCC(C(=O)NC[C@@H]2C[N@H+](CCO)C[C@@H]2O)CC1 ZINC000958725137 664288442 /nfs/dbraw/zinc/28/84/42/664288442.db2.gz WDHRLSGCDIGMCZ-CABCVRRESA-N 1 3 309.410 -1.267 20 30 DAEDHO C#CCN1CCC(C(=O)NC[C@@H]2C[N@@H+](CCO)C[C@@H]2O)CC1 ZINC000958725137 664288447 /nfs/dbraw/zinc/28/84/47/664288447.db2.gz WDHRLSGCDIGMCZ-CABCVRRESA-N 1 3 309.410 -1.267 20 30 DAEDHO C#CCNC(=O)[C@@H](C)[NH2+]C[C@@H](O)CNC(=O)C1(N(C)C)CCC1 ZINC001268308487 775362845 /nfs/dbraw/zinc/36/28/45/775362845.db2.gz NALGQAXASQCAPA-CHWSQXEVSA-N 1 3 324.425 -1.325 20 30 DAEDHO N#CCNC(=O)CNC[C@H](O)CNC(=O)[C@H]1C[NH+]2CCC1CC2 ZINC001268310022 775364004 /nfs/dbraw/zinc/36/40/04/775364004.db2.gz ZTGREYAAJNYDSM-STQMWFEESA-N 1 3 323.397 -1.965 20 30 DAEDHO C[N@@H+]1CC[C@H](C(=O)N(CCO)CCNCC(=O)NCC#N)C1 ZINC001272307563 775747582 /nfs/dbraw/zinc/74/75/82/775747582.db2.gz SZTFLNUELZEOKW-LBPRGKRZSA-N 1 3 311.386 -2.012 20 30 DAEDHO C[N@H+]1CC[C@H](C(=O)N(CCO)CCNCC(=O)NCC#N)C1 ZINC001272307563 775747590 /nfs/dbraw/zinc/74/75/90/775747590.db2.gz SZTFLNUELZEOKW-LBPRGKRZSA-N 1 3 311.386 -2.012 20 30 DAEDHO C=CCNC(=O)[C@H](C)NC[C@H](O)CNC(=O)C12CC[NH+](CC1)C2 ZINC001272558905 775776803 /nfs/dbraw/zinc/77/68/03/775776803.db2.gz CRPMUMWQWJQBAW-STQMWFEESA-N 1 3 324.425 -1.160 20 30 DAEDHO C=CCNC(=O)[C@@H](C)NC[C@H](O)CNC(=O)C12CC[NH+](CC1)C2 ZINC001272558901 775777109 /nfs/dbraw/zinc/77/71/09/775777109.db2.gz CRPMUMWQWJQBAW-OLZOCXBDSA-N 1 3 324.425 -1.160 20 30 DAEDHO C#CCN1CCC(C(=O)NC[C@H](O)C[NH2+]CC(=O)N(C)C)CC1 ZINC001272584383 775783630 /nfs/dbraw/zinc/78/36/30/775783630.db2.gz NDHXYERIPRYTEW-CQSZACIVSA-N 1 3 324.425 -1.514 20 30 DAEDHO C#CCN1CCC(C(=O)NC[C@H](O)C[NH2+][C@@H]2CCNC2=O)CC1 ZINC001272585037 775783998 /nfs/dbraw/zinc/78/39/98/775783998.db2.gz SNEVJTNFEHOZMD-ZIAGYGMSSA-N 1 3 322.409 -1.713 20 30 DAEDHO C#CCNC(=O)C[NH2+]C[C@@H]1CN(C(=O)[C@@H](CC)N(C)C)CCO1 ZINC001273277111 776202780 /nfs/dbraw/zinc/20/27/80/776202780.db2.gz QFSNXZVKGNQEAL-ZIAGYGMSSA-N 1 3 324.425 -1.107 20 30 DAEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N2CC[C@@H]3[NH2+]CC[C@H]32)C1 ZINC001158214939 779771024 /nfs/dbraw/zinc/77/10/24/779771024.db2.gz FWQHNCKKEWJQGK-VPOLOUISSA-N 1 3 303.384 -1.344 20 30 DAEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N2CCC[C@H]3[NH2+]C[C@@H]32)C1 ZINC001158424845 779775422 /nfs/dbraw/zinc/77/54/22/779775422.db2.gz UMERGZODAYBADS-ZNSHCXBVSA-N 1 3 303.384 -1.344 20 30 DAEDHO NC(=O)c1ccc(C(=[NH2+])NC([O-])=C2C[NH2+]CC23CNC3)cc1 ZINC001220643891 780237864 /nfs/dbraw/zinc/23/78/64/780237864.db2.gz XDQZHYVKBORNPO-LLVKDONJSA-N 1 3 301.350 -1.174 20 30 DAEDHO NC(=O)c1ccc(C(=[NH2+])NC([O-])=C2CNCC23C[NH2+]C3)cc1 ZINC001220643891 780237871 /nfs/dbraw/zinc/23/78/71/780237871.db2.gz XDQZHYVKBORNPO-LLVKDONJSA-N 1 3 301.350 -1.174 20 30 DAEDHO C#CCNC(=O)CN[C@H]1CCN(C(=O)COCC[NH+](C)C)[C@H]1C ZINC001179934366 781664762 /nfs/dbraw/zinc/66/47/62/781664762.db2.gz ZWELUEOKONYKCV-KBPBESRZSA-N 1 3 324.425 -1.107 20 30 DAEDHO C#CCNC(=O)CNC[C@@H](O)CNC(=O)C[C@H]1CC[N@@H+](C)C1 ZINC001320297019 916501506 /nfs/dbraw/zinc/50/15/06/916501506.db2.gz XCDQFLQNTUPELS-CHWSQXEVSA-N 1 3 310.398 -1.856 20 30 DAEDHO C#CCNC(=O)CNC[C@@H](O)CNC(=O)C[C@H]1CC[N@H+](C)C1 ZINC001320297019 916501518 /nfs/dbraw/zinc/50/15/18/916501518.db2.gz XCDQFLQNTUPELS-CHWSQXEVSA-N 1 3 310.398 -1.856 20 30 DAEDHO C#CCNC(=O)[C@H](C)NC[C@@H](O)CNC(=O)C12CC[NH+](CC1)C2 ZINC001320297141 916501888 /nfs/dbraw/zinc/50/18/88/916501888.db2.gz YLEYVAVTBFHQLH-QWHCGFSZSA-N 1 3 322.409 -1.713 20 30 DAEDHO C#CCN1CCC(C(=O)N[C@@H](C)C[NH2+]CC(=O)NC(N)=O)CC1 ZINC001322089914 916620095 /nfs/dbraw/zinc/62/00/95/916620095.db2.gz WLIQGHQSDNDJKB-NSHDSACASA-N 1 3 323.397 -1.379 20 30 DAEDHO C#CC[N@H+](C)CCCNC(=O)N1CCN2C(=O)[C@H](N)C[C@H]2C1 ZINC000491781238 373438058 /nfs/dbraw/zinc/43/80/58/373438058.db2.gz NMXWAXGIAJLVKN-QWHCGFSZSA-N 1 3 307.398 -1.105 20 30 DAEDHO C#CC[N@@H+](C)CCCNC(=O)N1CCN2C(=O)[C@H](N)C[C@H]2C1 ZINC000491781238 373438070 /nfs/dbraw/zinc/43/80/70/373438070.db2.gz NMXWAXGIAJLVKN-QWHCGFSZSA-N 1 3 307.398 -1.105 20 30 DAEDHO C#CC[N@H+](C)CCCNC(=O)N1CCN2C(=O)[C@H](N)C[C@@H]2C1 ZINC000491781236 373437046 /nfs/dbraw/zinc/43/70/46/373437046.db2.gz NMXWAXGIAJLVKN-CHWSQXEVSA-N 1 3 307.398 -1.105 20 30 DAEDHO C#CC[N@@H+](C)CCCNC(=O)N1CCN2C(=O)[C@H](N)C[C@@H]2C1 ZINC000491781236 373437053 /nfs/dbraw/zinc/43/70/53/373437053.db2.gz NMXWAXGIAJLVKN-CHWSQXEVSA-N 1 3 307.398 -1.105 20 30 DAEDHO C#CCNC(=O)CNC[C@H]1CN(C(=O)CC[NH+](C)C)CCCO1 ZINC001201334525 782217002 /nfs/dbraw/zinc/21/70/02/782217002.db2.gz JWFNMAZOKWFRTQ-AWEZNQCLSA-N 1 3 324.425 -1.105 20 30 DAEDHO C=CCNC(=O)CNC[C@H](O)CNC(=O)C12CCC[NH+]1CCC2 ZINC001268316171 775367240 /nfs/dbraw/zinc/36/72/40/775367240.db2.gz QXMGZLRDIYLNML-ZDUSSCGKSA-N 1 3 324.425 -1.016 20 30 DAEDHO C=CCNC(=O)CNCCNC(=O)[C@H]1C[N@@H+]2CCC[C@H]2CO1 ZINC001127780441 775864133 /nfs/dbraw/zinc/86/41/33/775864133.db2.gz YYJJHESEVPPYQU-QWHCGFSZSA-N 1 3 310.398 -1.142 20 30 DAEDHO C=CCNC(=O)CNCCNC(=O)[C@H]1C[N@H+]2CCC[C@H]2CO1 ZINC001127780441 775864142 /nfs/dbraw/zinc/86/41/42/775864142.db2.gz YYJJHESEVPPYQU-QWHCGFSZSA-N 1 3 310.398 -1.142 20 30 DAEDHO N#CCNC(=O)CNCCNC(=O)[C@H]1C[N@@H+]2CCC[C@@H]2CO1 ZINC001127779116 775864488 /nfs/dbraw/zinc/86/44/88/775864488.db2.gz JGJQTRROAQRBBG-VXGBXAGGSA-N 1 3 309.370 -1.805 20 30 DAEDHO N#CCNC(=O)CNCCNC(=O)[C@H]1C[N@H+]2CCC[C@@H]2CO1 ZINC001127779116 775864498 /nfs/dbraw/zinc/86/44/98/775864498.db2.gz JGJQTRROAQRBBG-VXGBXAGGSA-N 1 3 309.370 -1.805 20 30 DAEDHO C#CCNC(=O)C[NH2+]C[C@@H]1CN(C(=O)[C@H](CC)N(C)C)CCO1 ZINC001273316283 776206109 /nfs/dbraw/zinc/20/61/09/776206109.db2.gz QFSNXZVKGNQEAL-KGLIPLIRSA-N 1 3 324.425 -1.107 20 30 DAEDHO C#CCNC(=O)C[NH2+]C[C@H]1CN(C(=O)[C@H](CC)N(C)C)CCO1 ZINC001273316282 776206503 /nfs/dbraw/zinc/20/65/03/776206503.db2.gz QFSNXZVKGNQEAL-KBPBESRZSA-N 1 3 324.425 -1.107 20 30 DAEDHO N#CCNC(=O)CNCCNC(=O)[C@@H]1C[N@@H+]2CC3CC2(C3)CO1 ZINC001131520036 776573730 /nfs/dbraw/zinc/57/37/30/776573730.db2.gz RSWHLFLEFJFQFW-AVERBVTBSA-N 1 3 321.381 -1.805 20 30 DAEDHO N#CCNC(=O)CNCCNC(=O)[C@@H]1C[N@H+]2CC3CC2(C3)CO1 ZINC001131520036 776573733 /nfs/dbraw/zinc/57/37/33/776573733.db2.gz RSWHLFLEFJFQFW-AVERBVTBSA-N 1 3 321.381 -1.805 20 30 DAEDHO C=CCNC(=O)CNCCNC(=O)[C@H]1C[N@@H+]2CC3CC2(C3)CO1 ZINC001131526082 776575084 /nfs/dbraw/zinc/57/50/84/776575084.db2.gz XYBMSMTUPIKSCE-MFOWVQHXSA-N 1 3 322.409 -1.142 20 30 DAEDHO C=CCNC(=O)CNCCNC(=O)[C@H]1C[N@H+]2CC3CC2(C3)CO1 ZINC001131526082 776575087 /nfs/dbraw/zinc/57/50/87/776575087.db2.gz XYBMSMTUPIKSCE-MFOWVQHXSA-N 1 3 322.409 -1.142 20 30 DAEDHO C#CCNC(=O)CNCCNC(=O)COC[C@H](C)[NH+]1CCCC1 ZINC001134020773 776687047 /nfs/dbraw/zinc/68/70/47/776687047.db2.gz GVDONLRUPSPHLR-AWEZNQCLSA-N 1 3 324.425 -1.058 20 30 DAEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N2CCO[C@@H](C[NH3+])C2)C1 ZINC001160643374 779814799 /nfs/dbraw/zinc/81/47/99/779814799.db2.gz FWLPFPJDGIJPQD-UTLUCORTSA-N 1 3 307.372 -2.121 20 30 DAEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N2C[C@@H]3CC[C@H]([NH3+])[C@H]3C2)C1 ZINC001161413321 779836111 /nfs/dbraw/zinc/83/61/11/779836111.db2.gz PFEBTTJBYVNLJS-OSUNSFLBSA-N 1 3 317.411 -1.111 20 30 DAEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)NC[C@@H]2C[C@H](F)C[NH2+]2)C1 ZINC001219635753 780128966 /nfs/dbraw/zinc/12/89/66/780128966.db2.gz QFAGDIGGQIJECU-QEYWKRMJSA-N 1 3 309.363 -1.491 20 30 DAEDHO C[C@@H]1C[C@@H](CNC(=O)[C@@H]2C[C@@H](OS(C)(=O)=O)CN2)C[NH2+]1 ZINC001219684785 780134170 /nfs/dbraw/zinc/13/41/70/780134170.db2.gz SAIDLEZBGLXDQM-DBIOUOCHSA-N 1 3 305.400 -1.193 20 30 DAEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)NC[C@@]2(F)CCC[NH2+]C2)C1 ZINC001219767983 780146019 /nfs/dbraw/zinc/14/60/19/780146019.db2.gz JDKFCAYRAYYACX-JFGNBEQYSA-N 1 3 323.390 -1.099 20 30 DAEDHO C#CCNC(=O)CNC[C@@H]1CN(C(=O)CC[N@@H+](C)CC)CCO1 ZINC001280653009 780641109 /nfs/dbraw/zinc/64/11/09/780641109.db2.gz VMCKZYUJVYKKJS-CQSZACIVSA-N 1 3 324.425 -1.105 20 30 DAEDHO C#CCNC(=O)CNC[C@@H]1CN(C(=O)CC[N@H+](C)CC)CCO1 ZINC001280653009 780641113 /nfs/dbraw/zinc/64/11/13/780641113.db2.gz VMCKZYUJVYKKJS-CQSZACIVSA-N 1 3 324.425 -1.105 20 30 DAEDHO C#CCNC(=O)CNCC1(NC(=O)CC[NH+](C)C)CCOCC1 ZINC001281264576 780675452 /nfs/dbraw/zinc/67/54/52/780675452.db2.gz MUEDZUARFVHZQS-UHFFFAOYSA-N 1 3 324.425 -1.058 20 30 DAEDHO C#CCN1CCC(C(=O)N(C)C[C@H](O)C[NH2+][C@@H](C)C(N)=O)CC1 ZINC001284477609 780819209 /nfs/dbraw/zinc/81/92/09/780819209.db2.gz PFARPCDLMKBHDL-GXTWGEPZSA-N 1 3 324.425 -1.386 20 30 DAEDHO