smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC[NH+](C)C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(C)(=O)=O)c1 ZINC000096495054 535728173 /nfs/dbraw/zinc/72/81/73/535728173.db2.gz JUBAPDSCJZBPHO-UHFFFAOYSA-N 2 0 397.545 0.491 10 0 GCAERP CC[N@@H+]1CCC[C@H]1CN(CC[NH+](C)C)C(=O)C(=O)Nc1ncn(C(C)(C)C)n1 ZINC000439226224 1195299005 /nfs/dbraw/zinc/29/90/05/1195299005.db2.gz WBAFPRWFBPXASU-HNNXBMFYSA-N 2 0 393.536 0.846 10 0 GCAERP CO[C@@H]1CC[C@H](NC(=O)C(=O)NCCC[NH+]2CCN(c3cc[nH+]cc3)CC2)C1 ZINC000519690044 1195564990 /nfs/dbraw/zinc/56/49/90/1195564990.db2.gz DPBXFXCZLVSYNU-FUHWJXTLSA-N 2 0 389.500 0.394 10 0 GCAERP CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)C[NH+]2CCC[C@H](Cn3ccnn3)C2)C1 ZINC000118992698 1196870503 /nfs/dbraw/zinc/87/05/03/1196870503.db2.gz BUAYOAXAJUHFKP-ROUUACIJSA-N 2 0 378.521 0.463 10 0 GCAERP C[C@H](CNC(=O)N1CCN(C[C@H]2CCCC[N@@H+]2C)CC1)C[NH+]1CCN(C)CC1 ZINC000175790664 1197185963 /nfs/dbraw/zinc/18/59/63/1197185963.db2.gz VBSOCWSKJLMBQA-WOJBJXKFSA-N 2 0 394.608 0.681 10 0 GCAERP Cc1nccn1-c1ccc([C@@H](C)[NH2+]CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1 ZINC000183678424 1197209355 /nfs/dbraw/zinc/20/93/55/1197209355.db2.gz MDKSQZWMGJYXAZ-GFCCVEGCSA-N 2 0 396.451 0.694 10 0 GCAERP C[C@H]1C[N@H+](CC(C)(C)O)CCN1C(=O)C1CCN(Cc2nccn2C)CC1 ZINC000186952384 1197229891 /nfs/dbraw/zinc/22/98/91/1197229891.db2.gz UYMZPCCHGJZYKK-INIZCTEOSA-N 2 0 377.533 0.936 10 0 GCAERP O=C(Nc1ccc(CCN2CCOCC2)cc1)C(=O)N1CC[NH+]2CCC1CC2 ZINC000189786139 1197238510 /nfs/dbraw/zinc/23/85/10/1197238510.db2.gz UMLQXJSXHFVGNW-UHFFFAOYSA-N 2 0 386.496 0.806 10 0 GCAERP CC[N@@H+]1CCC[C@@H]1CN1C[C@H](C(=O)Nc2cnn(CC[NH+](C)C)c2)CC1=O ZINC000105323297 1197391464 /nfs/dbraw/zinc/39/14/64/1197391464.db2.gz YNMXKZXDMBMQRI-NVXWUHKLSA-N 2 0 376.505 0.716 10 0 GCAERP CC[NH+]1CCC[C@@H](NC(=O)[C@@]2(CC(=O)N[C@H]3CCC[N@@H+](CC)C3)CC[NH2+]C2)C1 ZINC000261700422 1197512156 /nfs/dbraw/zinc/51/21/56/1197512156.db2.gz CWKUBJDESUDCOE-WAOWUJCRSA-N 3 0 393.576 0.557 10 0 GCAERP O=C(C[C@]1(C(=O)NCC[NH+]2CCCCC2)CC[NH2+]C1)NCC[NH+]1CCCCC1 ZINC000261911681 1197518336 /nfs/dbraw/zinc/51/83/36/1197518336.db2.gz YCXYGOKTTGWXRW-OAQYLSRUSA-N 2 0 393.576 0.560 10 0 GCAERP CC[NH+]1CCC(CCNC(=O)C(=O)N2CCN([C@@H]3CCC[N@H+](C)C3)CC2)CC1 ZINC000672543073 1199262088 /nfs/dbraw/zinc/26/20/88/1199262088.db2.gz PAKYHNSGQCIXIN-LJQANCHMSA-N 2 0 393.576 0.463 10 0 GCAERP CN(C)C(=O)[C@@H]1CCC[N@@H+]1CCCNC(=O)Nc1cnn(CC[NH+](C)C)c1 ZINC000673867322 1199966037 /nfs/dbraw/zinc/96/60/37/1199966037.db2.gz LRSRSGRQQLPBFS-INIZCTEOSA-N 2 0 379.509 0.509 10 0 GCAERP C[NH+](C)CCn1cc(NC(=O)C(=O)N2CC[C@H](C[N@H+](C)CC3CC3)C2)cn1 ZINC000676098107 1200488934 /nfs/dbraw/zinc/48/89/34/1200488934.db2.gz ZCQZWBMOZLOMJV-MRXNPFEDSA-N 2 0 376.505 0.574 10 0 GCAERP COC[C@@]1(C(=O)NC[C@H]2C[N@H+](Cc3ccccc3)CCCO2)C[NH2+]CCO1 ZINC000710685589 1200590805 /nfs/dbraw/zinc/59/08/05/1200590805.db2.gz CYRPOIJBEGNHRR-AZUAARDMSA-N 2 0 377.485 0.399 10 0 GCAERP O=C(CC[NH+]1CCN(c2ccc(Br)cn2)CC1)N1CC[NH2+]CC1 ZINC000262196884 530995091 /nfs/dbraw/zinc/99/50/91/530995091.db2.gz RZTJREYXGWPFJU-UHFFFAOYSA-N 2 0 382.306 0.788 10 0 GCAERP Cc1n[nH]c(C)c1S(=O)(=O)N1CCC([NH2+]CCCC[NH+]2CCOCC2)CC1 ZINC000158650721 1186985796 /nfs/dbraw/zinc/98/57/96/1186985796.db2.gz VKFVRAKGOJPFLW-UHFFFAOYSA-N 2 0 399.561 0.882 10 0 GCAERP CC(C)[C@H]([NH3+])C(=O)NCC(=O)Nc1ccc(C(=O)NCC[NH+]2CCCC2)cc1 ZINC000263266792 1193825892 /nfs/dbraw/zinc/82/58/92/1193825892.db2.gz VMFFDHDCGRDPJY-SFHVURJKSA-N 2 0 389.500 0.550 10 0 GCAERP CN1CCC([NH+]2CCC(NC(=O)NCCCC[NH+]3CCOCC3)CC2)CC1 ZINC000051760748 1196090321 /nfs/dbraw/zinc/09/03/21/1196090321.db2.gz GFGUGUCZVPIBPM-UHFFFAOYSA-N 2 0 381.565 0.957 10 0 GCAERP CC(C)C[N@@H+]1CCO[C@H](CNC(=O)C[NH2+][C@H](CC(N)=O)C2CCCCC2)C1 ZINC000248642639 1197479612 /nfs/dbraw/zinc/47/96/12/1197479612.db2.gz ZUBUTOIWJBYPPF-QZTJIDSGSA-N 2 0 382.549 0.873 10 0 GCAERP CCCNC(=O)[C@@H]1CCC[N@H+](CC(=O)NC[C@H]2C[NH+](CC(C)C)CCO2)C1 ZINC000250565603 1197484531 /nfs/dbraw/zinc/48/45/31/1197484531.db2.gz TXIOGGCWYFITTH-MSOLQXFVSA-N 2 0 382.549 0.698 10 0 GCAERP O=C(C[C@]1(C(=O)N[C@@H]2CC[N@@H+](C3CC3)C2)CC[NH2+]C1)N[C@H]1CC[NH+](C2CC2)C1 ZINC000261835983 1197515845 /nfs/dbraw/zinc/51/58/45/1197515845.db2.gz OSHSVZHOQZTGLB-GCKMJXCFSA-N 2 0 389.544 0.062 10 0 GCAERP O=C(NC[C@@H]1CCC[N@H+](CCc2nnnn2-c2ccccc2)C1)[C@H]1CCC[NH2+]1 ZINC000261859725 1197516237 /nfs/dbraw/zinc/51/62/37/1197516237.db2.gz NAUYJPZOTIEKOJ-FUHWJXTLSA-N 2 0 383.500 0.785 10 0 GCAERP COCC[N@@H+]1CCC[C@H]1CNC(=O)C(=O)Nc1ccc(CC[NH+](C)C)cc1 ZINC000118124066 1199744764 /nfs/dbraw/zinc/74/47/64/1199744764.db2.gz MQQSYUVJOAJGNY-SFHVURJKSA-N 2 0 376.501 0.956 10 0 GCAERP C[NH+](C)CCn1cc(NC(=O)NCc2cccnc2N2CC[NH+](C)CC2)cn1 ZINC000673870664 1199963302 /nfs/dbraw/zinc/96/33/02/1199963302.db2.gz PJIVHYWPPBRZND-UHFFFAOYSA-N 2 0 386.504 0.913 10 0 GCAERP C[NH+](C)CCn1cc(NC(=O)C(=O)N2CCC[N@H+](C[C@@H]3CCCO3)CC2)cn1 ZINC000676092165 1200486220 /nfs/dbraw/zinc/48/62/20/1200486220.db2.gz ZSRQZODVKLYMDL-KRWDZBQOSA-N 2 0 392.504 0.097 10 0 GCAERP CC[NH+](CC)CC1CCN(C(=O)C(=O)Nc2cnn(CC[NH+](C)C)c2)CC1 ZINC000676091176 1200493578 /nfs/dbraw/zinc/49/35/78/1200493578.db2.gz CEQMQOLIDICIDQ-UHFFFAOYSA-N 2 0 378.521 0.964 10 0 GCAERP CC[NH+]1CCC(CCNC(=O)C(=O)Nc2ccn(C3CC[NH+](C)CC3)n2)CC1 ZINC000373319794 1200897130 /nfs/dbraw/zinc/89/71/30/1200897130.db2.gz BPKHESPKBKPXSY-UHFFFAOYSA-N 2 0 390.532 1.327 10 0 GCAERP C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)C(=O)NC1CC[NH+]([C@@H]2CCCC[C@H]2O)CC1 ZINC000580796086 1185364284 /nfs/dbraw/zinc/36/42/84/1185364284.db2.gz GSVGUCOLPRJFHJ-NXWXRZEISA-N 2 0 392.544 0.566 10 0 GCAERP CC(C)N1CCN(C(=O)[C@@]2(CC(=O)N3CC[NH+](C(C)C)CC3)CC[NH2+]C2)CC1 ZINC000236611397 1186282201 /nfs/dbraw/zinc/28/22/01/1186282201.db2.gz MMOKWPSDSOWXFO-OAQYLSRUSA-N 2 0 393.576 0.461 10 0 GCAERP O=C(C[N@@H+]1CCC[C@@]2(C1)NC(=O)NC2=O)N1CCN(Cc2ccccc2)CC1 ZINC000582100253 1186415827 /nfs/dbraw/zinc/41/58/27/1186415827.db2.gz RYMKPFYSXSDUPV-FQEVSTJZSA-N 2 0 385.468 0.005 10 0 GCAERP CN1CCN(C(=O)CC2CCN(c3cc(-n4cccn4)nc(N)[nH+]3)CC2)CC1 ZINC000301969291 1196437692 /nfs/dbraw/zinc/43/76/92/1196437692.db2.gz BMAMLAFJLPMLBG-UHFFFAOYSA-N 2 0 384.488 0.625 10 0 GCAERP CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)CN2CC[NH+](C3CCOCC3)CC2)C1 ZINC000175491621 1197184295 /nfs/dbraw/zinc/18/42/95/1197184295.db2.gz IZXMNTAOOWMKDD-IBGZPJMESA-N 2 0 382.549 0.256 10 0 GCAERP CC(C)C[N@@H+]1CCO[C@H](CNC(=O)CN2CC[NH+](C[C@@H]3CCOC3)CC2)C1 ZINC000178484838 1197194331 /nfs/dbraw/zinc/19/43/31/1197194331.db2.gz CKUUPMDGJFATQR-RBUKOAKNSA-N 2 0 382.549 0.114 10 0 GCAERP COCC[N@@H+]1CCC[C@@H]1CNC(=O)N1CCC(C[NH+]2CCN(C)CC2)CC1 ZINC000192181342 1197245874 /nfs/dbraw/zinc/24/58/74/1197245874.db2.gz XJJPQVSICFLRPG-LJQANCHMSA-N 2 0 381.565 0.766 10 0 GCAERP COCC[N@H+](C)CCCNC(=O)N1CCN(C2C[C@H]3CC[C@@H](C2)[NH+]3C)CC1 ZINC000126976390 1197359175 /nfs/dbraw/zinc/35/91/75/1197359175.db2.gz DXSHWGBPKOPXLE-DFNIBXOVSA-N 2 0 381.565 0.907 10 0 GCAERP COCC[N@H+]1[C@H](C)CN(CC(=O)NC[C@H]2C[NH+](CC(C)C)CCO2)C[C@@H]1C ZINC000246731090 1197473845 /nfs/dbraw/zinc/47/38/45/1197473845.db2.gz OSPKTHPGXMNJLQ-OTWHNJEPSA-N 2 0 384.565 0.500 10 0 GCAERP C[NH+]1CCC(CNC(=O)C[C@]2(C(=O)NCC3CC[NH+](C)CC3)CC[NH2+]C2)CC1 ZINC000261618707 1197510913 /nfs/dbraw/zinc/51/09/13/1197510913.db2.gz BRNVEEBHYJUHPN-OAQYLSRUSA-N 3 0 393.576 0.272 10 0 GCAERP O=C(C[C@]1(C(=O)N[C@H]2CC[N@@H+](C3CC3)C2)CC[NH2+]C1)N[C@H]1CC[NH+](C2CC2)C1 ZINC000261835982 1197515607 /nfs/dbraw/zinc/51/56/07/1197515607.db2.gz OSHSVZHOQZTGLB-CKJXQJPGSA-N 2 0 389.544 0.062 10 0 GCAERP O=C(NC[C@@H]1CCC[N@H+](CCc2nnnn2-c2ccccc2)C1)[C@@H]1CCC[NH2+]1 ZINC000261859729 1197516576 /nfs/dbraw/zinc/51/65/76/1197516576.db2.gz NAUYJPZOTIEKOJ-WMZOPIPTSA-N 2 0 383.500 0.785 10 0 GCAERP O=C(NCC1(N2CCOCC2)CCCCC1)C(=O)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000670526925 1200403838 /nfs/dbraw/zinc/40/38/38/1200403838.db2.gz NUGGHRSKGXKDDZ-KRWDZBQOSA-N 2 0 378.517 0.444 10 0 GCAERP C[NH+](C)CCn1cc(NC(=O)C(=O)NC[C@@H](c2ccc(F)cc2)[NH+](C)C)cn1 ZINC000676093810 1200485849 /nfs/dbraw/zinc/48/58/49/1200485849.db2.gz VKVVTIASKFZMJM-KRWDZBQOSA-N 2 0 390.463 0.941 10 0 GCAERP CC(C)OCC[NH+]1CCC(NC(=O)C(=O)Nc2cnn(CC[NH+](C)C)c2)CC1 ZINC000676098110 1200488636 /nfs/dbraw/zinc/48/86/36/1200488636.db2.gz ZFEOAHYMOATGEY-UHFFFAOYSA-N 2 0 394.520 0.389 10 0 GCAERP C[NH+](C)C[C@@H]1CN(C(=O)[C@@H](N)C[N@H+](C)Cc2ccccc2)C[C@H]1C[NH+](C)C ZINC000705893662 1200511594 /nfs/dbraw/zinc/51/15/94/1200511594.db2.gz HZKLJZDLWMLDNE-AQNXPRMDSA-N 3 0 375.561 0.644 10 0 GCAERP CC[NH+]1CCN(c2ccc(NC(=O)C(=O)NCCNc3cc[nH+]cc3)cc2)CC1 ZINC000737250254 1201724704 /nfs/dbraw/zinc/72/47/04/1201724704.db2.gz LJFAAULDABOHCM-UHFFFAOYSA-N 2 0 396.495 0.812 10 0 GCAERP CC(=O)N1CCc2cc(S(=O)(=O)N(CCC[NH3+])CCC[NH3+])c(Cl)cc21 ZINC000624368247 530200988 /nfs/dbraw/zinc/20/09/88/530200988.db2.gz JBFUELIWQOYQBD-UHFFFAOYSA-N 2 0 388.921 0.937 10 0 GCAERP CN(CC(=O)N1CC[NH2+]CC1)C(=O)[C@@](C)([NH3+])c1ccc(Br)cc1 ZINC000261983339 638697185 /nfs/dbraw/zinc/69/71/85/638697185.db2.gz PJHPIYYIFHUDHD-INIZCTEOSA-N 2 0 383.290 0.513 10 0 GCAERP C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)C(=O)NC1CC[NH+]([C@H]2CCCC[C@H]2O)CC1 ZINC000580796089 1185364415 /nfs/dbraw/zinc/36/44/15/1185364415.db2.gz GSVGUCOLPRJFHJ-OQIJWPOYSA-N 2 0 392.544 0.566 10 0 GCAERP C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)C(=O)NC1CC[NH+]([C@@H]2CCC[C@@H]2O)CC1 ZINC000581570906 1185766589 /nfs/dbraw/zinc/76/65/89/1185766589.db2.gz PNGUTHVQDCJVBA-DDBAPUKQSA-N 2 0 378.517 0.176 10 0 GCAERP CC(C)C[N@@H+]1CCO[C@H](CNC(=O)C[NH2+][C@@H](CC(N)=O)C2CCCCC2)C1 ZINC000181981943 1197206220 /nfs/dbraw/zinc/20/62/20/1197206220.db2.gz ZUBUTOIWJBYPPF-MSOLQXFVSA-N 2 0 382.549 0.873 10 0 GCAERP COCC[N@@H+]1CCC[C@H]1CNC(=O)N1CCC(C[NH+]2CCN(C)CC2)CC1 ZINC000192181337 1197245922 /nfs/dbraw/zinc/24/59/22/1197245922.db2.gz XJJPQVSICFLRPG-IBGZPJMESA-N 2 0 381.565 0.766 10 0 GCAERP CC(C)C[N@@H+]1CCO[C@H](CNC(=O)CN2CC[NH+](C[C@H]3CCOC3)CC2)C1 ZINC000246857228 1197474494 /nfs/dbraw/zinc/47/44/94/1197474494.db2.gz CKUUPMDGJFATQR-RTBURBONSA-N 2 0 382.549 0.114 10 0 GCAERP COCC[N@@H+]1CCC[C@@H]1CNC(=O)N1CCN(C[C@H]2CCCC[NH+]2C)CC1 ZINC000247646802 1197476932 /nfs/dbraw/zinc/47/69/32/1197476932.db2.gz VKPWKVIEFTYQFO-RTBURBONSA-N 2 0 381.565 0.909 10 0 GCAERP CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)C[NH2+][C@H](CC(N)=O)C2CCCCC2)C1 ZINC000248642642 1197479391 /nfs/dbraw/zinc/47/93/91/1197479391.db2.gz ZUBUTOIWJBYPPF-ZWKOTPCHSA-N 2 0 382.549 0.873 10 0 GCAERP CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)CN2CC[NH+](CC(C)(C)O)C[C@H]2C)C1 ZINC000249353887 1197481393 /nfs/dbraw/zinc/48/13/93/1197481393.db2.gz KUHZPXLXZKJUIG-MSOLQXFVSA-N 2 0 384.565 0.236 10 0 GCAERP O=C(C[N@@H+]1CCC[C@@H](CNC(=O)[C@H]2CCC[NH2+]2)C1)N1CCO[C@@H]2CCCC[C@H]21 ZINC000261651796 1197510345 /nfs/dbraw/zinc/51/03/45/1197510345.db2.gz AOOOWYKJPFDMRF-WJFTUGDTSA-N 2 0 392.544 0.737 10 0 GCAERP CC[NH+]1CCC[C@@H](NC(=O)[C@]2(CC(=O)N[C@H]3CCC[N@@H+](CC)C3)CC[NH2+]C2)C1 ZINC000261700420 1197511881 /nfs/dbraw/zinc/51/18/81/1197511881.db2.gz CWKUBJDESUDCOE-UEXGIBASSA-N 3 0 393.576 0.557 10 0 GCAERP O=C(NC[C@H]1CCC[N@H+](CCc2nnnn2-c2ccccc2)C1)[C@@H]1CCC[NH2+]1 ZINC000261859723 1197516564 /nfs/dbraw/zinc/51/65/64/1197516564.db2.gz NAUYJPZOTIEKOJ-AEFFLSMTSA-N 2 0 383.500 0.785 10 0 GCAERP CC(C)C[N@@H+]1CCO[C@H](CNC(=O)CN2CC[NH2+]C[C@@H]2c2cccnc2)C1 ZINC000262249183 1197527936 /nfs/dbraw/zinc/52/79/36/1197527936.db2.gz PVMCKXUNIDKVFL-RTBURBONSA-N 2 0 375.517 0.501 10 0 GCAERP C[C@@]12CN(S(=O)(=O)C[C@@H]3C[NH2+]CCO3)C[C@@H]1C[N@H+](Cc1ccccc1)C2 ZINC000702092138 1200320611 /nfs/dbraw/zinc/32/06/11/1200320611.db2.gz BGUQXONYCFYKLQ-GBESFXJTSA-N 2 0 379.526 0.759 10 0 GCAERP C[NH+](C)CCOc1ccc(NC(=O)C(=O)Nc2cnn(CC[NH+](C)C)c2)cc1 ZINC000675607047 1200437360 /nfs/dbraw/zinc/43/73/60/1200437360.db2.gz AXTAWNOOOLGBLN-UHFFFAOYSA-N 2 0 388.472 0.962 10 0 GCAERP COC1CC[NH+](C(C)(C)CNC(=O)C(=O)Nc2cnn(CC[NH+](C)C)c2)CC1 ZINC000676094316 1200487315 /nfs/dbraw/zinc/48/73/15/1200487315.db2.gz HVUZQJSHMSTTTL-UHFFFAOYSA-N 2 0 394.520 0.389 10 0 GCAERP C[NH+](C)CCn1cc(NC(=O)C(=O)NC2CC[NH+](C3CCCC3)CC2)cn1 ZINC000676098254 1200489820 /nfs/dbraw/zinc/48/98/20/1200489820.db2.gz FZMDGIFJZGOLRA-UHFFFAOYSA-N 2 0 376.505 0.906 10 0 GCAERP CC[N@@H+]1CCC[C@@H]1CN(CC[NH+](C)C)S(=O)(=O)N1C[C@@H](C)OC[C@H]1C ZINC000246110146 530285060 /nfs/dbraw/zinc/28/50/60/530285060.db2.gz IDONZTIHZKTWHG-BRWVUGGUSA-N 2 0 376.567 0.688 10 0 GCAERP CC[N@@H+]1CCC[C@@H]1CN(CC[NH+](C)C)S(=O)(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000250399578 530549936 /nfs/dbraw/zinc/54/99/36/530549936.db2.gz YZMMZQILEGKUJC-BRWVUGGUSA-N 2 0 376.567 0.688 10 0 GCAERP C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)C(=O)NC1CC[NH+]([C@H]2CCC[C@H]2O)CC1 ZINC000581570907 1185766080 /nfs/dbraw/zinc/76/60/80/1185766080.db2.gz PNGUTHVQDCJVBA-NRSFXHEJSA-N 2 0 378.517 0.176 10 0 GCAERP C[NH+](C)CCn1ccc(NC(=O)C(=O)N2CCCC[C@H]([NH+]3CCCC3)C2)n1 ZINC000152696085 1186563197 /nfs/dbraw/zinc/56/31/97/1186563197.db2.gz OHHCUFWFBMZNMD-INIZCTEOSA-N 2 0 376.505 0.860 10 0 GCAERP C[NH+](C)CCn1ccc(NC(=O)C(=O)N2CCCC[C@@H]([NH+]3CCCC3)C2)n1 ZINC000152696176 1186563247 /nfs/dbraw/zinc/56/32/47/1186563247.db2.gz OHHCUFWFBMZNMD-MRXNPFEDSA-N 2 0 376.505 0.860 10 0 GCAERP CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)C[NH+]2CCC[C@@H](Cn3ccnn3)C2)C1 ZINC000246512269 1197471896 /nfs/dbraw/zinc/47/18/96/1197471896.db2.gz BUAYOAXAJUHFKP-MSOLQXFVSA-N 2 0 378.521 0.463 10 0 GCAERP CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)CN2CC[NH+](C[C@H]3CCOC3)CC2)C1 ZINC000246857197 1197474380 /nfs/dbraw/zinc/47/43/80/1197474380.db2.gz CKUUPMDGJFATQR-MOPGFXCFSA-N 2 0 382.549 0.114 10 0 GCAERP O=C(C[N@@H+]1CCC[C@@H](CNC(=O)[C@H]2CCC[NH2+]2)C1)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000261651800 1197510380 /nfs/dbraw/zinc/51/03/80/1197510380.db2.gz AOOOWYKJPFDMRF-ZSYWTGECSA-N 2 0 392.544 0.737 10 0 GCAERP O=C(NC[C@H]1CCC[N@H+](CCc2nnnn2-c2ccccc2)C1)[C@H]1CCC[NH2+]1 ZINC000261859726 1197516408 /nfs/dbraw/zinc/51/64/08/1197516408.db2.gz NAUYJPZOTIEKOJ-SJLPKXTDSA-N 2 0 383.500 0.785 10 0 GCAERP O=C(C[N@@H+]1CCC[C@@H](CNC(=O)[C@H]2CCC[NH2+]2)C1)NC1CC[NH+](C2CC2)CC1 ZINC000261902317 1197517920 /nfs/dbraw/zinc/51/79/20/1197517920.db2.gz RTJNRMGFXWOKOD-QFBILLFUSA-N 2 0 391.560 0.310 10 0 GCAERP O=C(NC1CC[NH+]([C@@H]2CCCC[C@H]2O)CC1)C(=O)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000673585735 1199832852 /nfs/dbraw/zinc/83/28/52/1199832852.db2.gz DQGPCZQXZPCTQH-RCCFBDPRSA-N 2 0 378.517 0.177 10 0 GCAERP CN1CC[NH+](CC2CCN(C(=O)Nc3cnn(CC[NH+](C)C)c3)CC2)CC1 ZINC000673871819 1199963877 /nfs/dbraw/zinc/96/38/77/1199963877.db2.gz QLAGZLXPZQCAID-UHFFFAOYSA-N 2 0 377.537 0.936 10 0 GCAERP c1cnc(N2CC[NH+](CCCCC[NH+]3CCN(c4nccnn4)CC3)CC2)nn1 ZINC000625641718 1200110463 /nfs/dbraw/zinc/11/04/63/1200110463.db2.gz GMGSJGCIUMUAOP-UHFFFAOYSA-N 2 0 398.519 0.171 10 0 GCAERP O=C(NCC1(N2CCOCC2)CCCCC1)C(=O)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000670526926 1200404117 /nfs/dbraw/zinc/40/41/17/1200404117.db2.gz NUGGHRSKGXKDDZ-QGZVFWFLSA-N 2 0 378.517 0.444 10 0 GCAERP CC[NH+](CC)CC1CCN(C(=O)C(=O)Nc2ccn(CC[NH+](C)C)n2)CC1 ZINC000448503309 1200883873 /nfs/dbraw/zinc/88/38/73/1200883873.db2.gz BZOCSVADNMJWFX-UHFFFAOYSA-N 2 0 378.521 0.964 10 0 GCAERP C[NH+](C)C1(C)CCN(C(=O)COCC(=O)N2CCC(C)([NH+](C)C)CC2)CC1 ZINC000823653301 1201605793 /nfs/dbraw/zinc/60/57/93/1201605793.db2.gz GIHLSTYLGHCDFS-UHFFFAOYSA-N 2 0 382.549 0.888 10 0 GCAERP C[NH+](C)CC(=O)N1CCN(C(=O)C[NH+](C)C)CCN(C(=O)OC(C)(C)C)CC1 ZINC000823676260 1201606163 /nfs/dbraw/zinc/60/61/63/1201606163.db2.gz PHTCHEKWMOKNOG-UHFFFAOYSA-N 2 0 399.536 0.018 10 0 GCAERP CCN1C(=O)N(CC[NH+](C)C)C(=O)C12CC[NH+](Cc1ccc(CO)o1)CC2 ZINC000014741213 570858011 /nfs/dbraw/zinc/85/80/11/570858011.db2.gz RHRHUYFBKAFLMJ-UHFFFAOYSA-N 2 0 378.473 0.952 10 0 GCAERP C[C@@H]1C[C@@H](NC(=O)[C@@]2(CC(=O)N[C@@H]3CC[N@H+](C)[C@H](C)C3)CC[NH2+]C2)CC[NH+]1C ZINC000261826710 1194239160 /nfs/dbraw/zinc/23/91/60/1194239160.db2.gz NYJSINXYQSYNTR-DKLJTFSYSA-N 3 0 393.576 0.554 10 0 GCAERP CC[N@@H+]1CCC[C@@H]1CN(CC[NH+](C)C)C(=O)C(=O)Nc1ncn(C(C)(C)C)n1 ZINC000439226225 1195298853 /nfs/dbraw/zinc/29/88/53/1195298853.db2.gz WBAFPRWFBPXASU-OAHLLOKOSA-N 2 0 393.536 0.846 10 0 GCAERP CC[N@@H+]1CCC[C@@H]1CN1C[C@@H](C(=O)N2CCO[C@@H]3CC[NH+](CC)C[C@@H]32)CC1=O ZINC000329536109 1196203589 /nfs/dbraw/zinc/20/35/89/1196203589.db2.gz LUGBFUHIZOQELU-ZSYWTGECSA-N 2 0 392.544 0.641 10 0 GCAERP Cc1ccc(S(=O)(=O)N(C)CC(=O)N(CC[NH+](C)C)CC[NH+](C)C)cc1C ZINC000531357620 1197069359 /nfs/dbraw/zinc/06/93/59/1197069359.db2.gz KGIHTJYBYOJHQP-UHFFFAOYSA-N 2 0 398.573 0.876 10 0 GCAERP C[C@@H](CNC(=O)N1CCN(C[C@H]2CCCC[N@@H+]2C)CC1)C[NH+]1CCN(C)CC1 ZINC000175790645 1197185910 /nfs/dbraw/zinc/18/59/10/1197185910.db2.gz VBSOCWSKJLMBQA-VQTJNVASSA-N 2 0 394.608 0.681 10 0 GCAERP C[NH+]1CCC(CNC(=O)C[C@@]2(C(=O)NCC3CC[NH+](C)CC3)CC[NH2+]C2)CC1 ZINC000261618706 1197511030 /nfs/dbraw/zinc/51/10/30/1197511030.db2.gz BRNVEEBHYJUHPN-NRFANRHFSA-N 3 0 393.576 0.272 10 0 GCAERP O=C(C[N@@H+]1CCC[C@@H](CNC(=O)[C@@H]2CCC[NH2+]2)C1)NC1CC[NH+](C2CC2)CC1 ZINC000261902316 1197518162 /nfs/dbraw/zinc/51/81/62/1197518162.db2.gz RTJNRMGFXWOKOD-LPHOPBHVSA-N 2 0 391.560 0.310 10 0 GCAERP C[C@@H](CN1CCN(c2ccccn2)CC1)NC(=O)NCCNc1cc[nH+]cc1 ZINC000533814182 1197568688 /nfs/dbraw/zinc/56/86/88/1197568688.db2.gz ZBTWRQBMZBFDTO-KRWDZBQOSA-N 2 0 383.500 0.820 10 0 GCAERP CC(=O)N1CSC[C@H]1C(=O)NCCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC000504574242 1200563483 /nfs/dbraw/zinc/56/34/83/1200563483.db2.gz BBABSOZZTCVBRU-KRWDZBQOSA-N 2 0 377.514 0.631 10 0 GCAERP Cc1cn(C)c(CC(=O)N2CC[C@H]([NH+](C)C)C2)c1C(=O)N1CC[C@H]([NH+](C)C)C1 ZINC000278696604 1201349594 /nfs/dbraw/zinc/34/95/94/1201349594.db2.gz OXDFSKFTFWOFMR-IRXDYDNUSA-N 2 0 389.544 0.815 10 0 GCAERP C[NH+]1CCN(c2ccccc2NC(=O)C(=O)NCCNc2cc[nH+]cc2)CC1 ZINC000737249818 1201724671 /nfs/dbraw/zinc/72/46/71/1201724671.db2.gz BXLHVYMHZSRSID-UHFFFAOYSA-N 2 0 382.468 0.422 10 0 GCAERP C[NH+](C)CCN(CC[NH+](C)C)C(=O)NCc1cccc(N2CCOCC2)n1 ZINC000548517865 1186292364 /nfs/dbraw/zinc/29/23/64/1186292364.db2.gz SQAAVUDPHJFPBP-UHFFFAOYSA-N 2 0 378.521 0.553 10 0 GCAERP c1cnnc(N2CC[NH+](CCCC[NH+]3CCN(c4cccnn4)CC3)CC2)c1 ZINC000157762505 1186386372 /nfs/dbraw/zinc/38/63/72/1186386372.db2.gz SEMJUHDCHMHDLC-UHFFFAOYSA-N 2 0 382.516 0.991 10 0 GCAERP Cc1ccc(NC(=O)C(=O)NCCNc2cc[nH+]cc2)c(OCC[NH+](C)C)c1 ZINC000536019920 1186851764 /nfs/dbraw/zinc/85/17/64/1186851764.db2.gz ZCVNNZHGSQHIRW-UHFFFAOYSA-N 2 0 385.468 0.919 10 0 GCAERP C[NH+](C)CCn1ccc(NC(=O)C(=O)N[C@@H](Cc2ccccc2)C[NH+](C)C)n1 ZINC000151811025 1187032255 /nfs/dbraw/zinc/03/22/55/1187032255.db2.gz HNRQJEHJJWAEMB-KRWDZBQOSA-N 2 0 386.500 0.672 10 0 GCAERP c1cn(C[C@H]2CC[NH+](CC3(C[N@H+]4CC[C@H](Cn5ccnn5)C4)COC3)C2)nn1 ZINC000661144762 1189996669 /nfs/dbraw/zinc/99/66/69/1189996669.db2.gz FJWRTDJVMJLHCF-ROUUACIJSA-N 2 0 386.504 0.230 10 0 GCAERP c1cn(C[C@@H]2CC[NH+](CC3(C[N@H+]4CC[C@@H](Cn5ccnn5)C4)COC3)C2)nn1 ZINC000661144761 1189996744 /nfs/dbraw/zinc/99/67/44/1189996744.db2.gz FJWRTDJVMJLHCF-QZTJIDSGSA-N 2 0 386.504 0.230 10 0 GCAERP CO[C@@H]1CC[C@@H](NC(=O)C(=O)NCCC[NH+]2CCN(c3cc[nH+]cc3)CC2)C1 ZINC000519690045 1195565128 /nfs/dbraw/zinc/56/51/28/1195565128.db2.gz DPBXFXCZLVSYNU-SJLPKXTDSA-N 2 0 389.500 0.394 10 0 GCAERP CC[N@@H+]1CCC[C@H]1CN1C[C@@H](C(=O)N2CCO[C@@H]3CC[NH+](CC)C[C@@H]32)CC1=O ZINC000329536105 1196203799 /nfs/dbraw/zinc/20/37/99/1196203799.db2.gz LUGBFUHIZOQELU-CADBVGFASA-N 2 0 392.544 0.641 10 0 GCAERP CC(=O)N(C)c1cccc(NC(=O)C(=O)N(CC[NH+](C)C)CC[NH+](C)C)c1 ZINC000525882417 1196720685 /nfs/dbraw/zinc/72/06/85/1196720685.db2.gz LXUIHDYVXVYFKY-UHFFFAOYSA-N 2 0 377.489 0.560 10 0 GCAERP CC(=O)N(C)c1ccccc1NC(=O)C(=O)N(CC[NH+](C)C)CC[NH+](C)C ZINC000526131725 1196744003 /nfs/dbraw/zinc/74/40/03/1196744003.db2.gz VYCNEPFHOOVXMG-UHFFFAOYSA-N 2 0 377.489 0.560 10 0 GCAERP C[N@@H+]1CCCC[C@H]1CN1CCN(CCN2C(=O)NC3(CCCC3)C2=O)CC1 ZINC000119421547 1196892573 /nfs/dbraw/zinc/89/25/73/1196892573.db2.gz OPLVGDQZAVWWAN-KRWDZBQOSA-N 2 0 377.533 0.953 10 0 GCAERP C[N@@H+]1CCCC[C@@H]1CN1CCN(CCN2C(=O)NC3(CCCC3)C2=O)CC1 ZINC000119421416 1196892662 /nfs/dbraw/zinc/89/26/62/1196892662.db2.gz OPLVGDQZAVWWAN-QGZVFWFLSA-N 2 0 377.533 0.953 10 0 GCAERP C[C@@H](CNC(=O)N1CCN(C[C@@H]2CCCC[N@@H+]2C)CC1)C[NH+]1CCN(C)CC1 ZINC000175790604 1197185877 /nfs/dbraw/zinc/18/58/77/1197185877.db2.gz VBSOCWSKJLMBQA-PMACEKPBSA-N 2 0 394.608 0.681 10 0 GCAERP CC(C)C[N@@H+]1CCO[C@H](CNC(=O)CN2CC[NH+](CC(C)(C)O)[C@@H](C)C2)C1 ZINC000189923603 1197239242 /nfs/dbraw/zinc/23/92/42/1197239242.db2.gz RQLYAONEXSFABV-ZWKOTPCHSA-N 2 0 384.565 0.236 10 0 GCAERP C[C@H](CN1CC[NH+](C)CC1)NC(=O)N1CCN(C2C[C@H]3CC[C@@H](C2)[N@H+]3C)CC1 ZINC000127248490 1197360268 /nfs/dbraw/zinc/36/02/68/1197360268.db2.gz XAJODWQUHLQZKY-WRURNZQNSA-N 2 0 392.592 0.575 10 0 GCAERP C[C@@H](CN1CC[NH+](C)CC1)NC(=O)N1CCN(C2C[C@H]3CC[C@@H](C2)[N@H+]3C)CC1 ZINC000127248294 1197360356 /nfs/dbraw/zinc/36/03/56/1197360356.db2.gz XAJODWQUHLQZKY-GURQWTFNSA-N 2 0 392.592 0.575 10 0 GCAERP CC[N@@H+]1CCC[C@H]1CN1C[C@H](C(=O)Nc2cnn(CC[NH+](C)C)c2)CC1=O ZINC000105323299 1197391279 /nfs/dbraw/zinc/39/12/79/1197391279.db2.gz YNMXKZXDMBMQRI-WBVHZDCISA-N 2 0 376.505 0.716 10 0 GCAERP COCC[N@@H+]1CCC[C@@H]1CNC(=O)C(=O)Nc1ccc(CC[NH+](C)C)cc1 ZINC000118124068 1199744752 /nfs/dbraw/zinc/74/47/52/1199744752.db2.gz MQQSYUVJOAJGNY-GOSISDBHSA-N 2 0 376.501 0.956 10 0 GCAERP C[NH+](C)CCn1cc(NC(=O)NCCCC[NH+]2CCC(C(N)=O)CC2)cn1 ZINC000673809765 1199947455 /nfs/dbraw/zinc/94/74/55/1199947455.db2.gz JWLHQBLQJHDFPS-UHFFFAOYSA-N 2 0 379.509 0.544 10 0 GCAERP C[NH+](C)CCn1cc(NC(=O)C(=O)N2CCC([NH+]3CCCCC3)CC2)cn1 ZINC000676091968 1200493926 /nfs/dbraw/zinc/49/39/26/1200493926.db2.gz QKTSPJRMARZHOT-UHFFFAOYSA-N 2 0 376.505 0.860 10 0 GCAERP CC[C@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)C(=O)Nc1ccn(C2CC[NH+](C)CC2)n1 ZINC000573045737 1201018990 /nfs/dbraw/zinc/01/89/90/1201018990.db2.gz XYAAXMJIHRAXSP-DOTOQJQBSA-N 2 0 388.516 1.174 10 0 GCAERP C[NH+](C)CCn1cc(NC(=O)C(=O)Nc2ccccc2N2CC[NH+](C)CC2)cn1 ZINC000768736361 1202031532 /nfs/dbraw/zinc/03/15/32/1202031532.db2.gz PQTHIIXOGAMJAL-UHFFFAOYSA-N 2 0 399.499 0.774 10 0 GCAERP C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)C(=O)NC1CC[NH+]([C@H]2CCC[C@@H]2O)CC1 ZINC000581570905 1185766342 /nfs/dbraw/zinc/76/63/42/1185766342.db2.gz PNGUTHVQDCJVBA-BGTYHANMSA-N 2 0 378.517 0.176 10 0 GCAERP C[NH+](C)CCn1ccc(NC(=O)C(=O)N2CCC(C[NH+]3CCCC3)CC2)n1 ZINC000151626211 1186299228 /nfs/dbraw/zinc/29/92/28/1186299228.db2.gz TWWRXQSTYJXAML-UHFFFAOYSA-N 2 0 376.505 0.718 10 0 GCAERP C[NH+](C)CCN(CC[NH+](C)C)C(=O)C(=O)Nc1ccc(N2CCC2=O)cc1 ZINC000583003248 1186745799 /nfs/dbraw/zinc/74/57/99/1186745799.db2.gz CYLRGAAOXZSTPY-UHFFFAOYSA-N 2 0 375.473 0.314 10 0 GCAERP C[C@@H]1C[N@@H+]2CCC[C@H]2CN1C(=O)C(=O)NC1CC[NH+](C[C@H]2CCOC2)CC1 ZINC000516674148 1195082455 /nfs/dbraw/zinc/08/24/55/1195082455.db2.gz XBOWQKHUCZCMPE-NUJGCVRESA-N 2 0 378.517 0.299 10 0 GCAERP C[NH+](C)CCN(CC[NH+](C)C)C(=O)C(=O)Nc1cccc(N2CCOCC2)c1 ZINC000526131801 1196744011 /nfs/dbraw/zinc/74/40/11/1196744011.db2.gz MDUUFLXHKCVCTJ-UHFFFAOYSA-N 2 0 391.516 0.414 10 0 GCAERP CN1CCC(CNC(=O)[C@H]2CC(=O)N(CC[NH+](C)C)C2)([NH+]2CCCCC2)CC1 ZINC000173337201 1197176686 /nfs/dbraw/zinc/17/66/86/1197176686.db2.gz PSCAXCJVDJLHSA-SFHVURJKSA-N 2 0 393.576 0.463 10 0 GCAERP CN1CCC(CNC(=O)[C@@H]2CC(=O)N(CC[NH+](C)C)C2)([NH+]2CCCCC2)CC1 ZINC000173337189 1197176779 /nfs/dbraw/zinc/17/67/79/1197176779.db2.gz PSCAXCJVDJLHSA-GOSISDBHSA-N 2 0 393.576 0.463 10 0 GCAERP C[NH+](C)C1CCN(CCNC(=O)N2CCN(C[C@H]3CCCC[N@@H+]3C)CC2)CC1 ZINC000179286063 1197197612 /nfs/dbraw/zinc/19/76/12/1197197612.db2.gz KVHVJSZLHYCBJO-HXUWFJFHSA-N 2 0 394.608 0.824 10 0 GCAERP C[C@@H]1C[N@H+](CC(C)(C)O)CCN1C(=O)C1CCN(Cc2nccn2C)CC1 ZINC000186952366 1197229696 /nfs/dbraw/zinc/22/96/96/1197229696.db2.gz UYMZPCCHGJZYKK-MRXNPFEDSA-N 2 0 377.533 0.936 10 0 GCAERP CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)CN(C)CCN2C[C@@H](C)O[C@@H](C)C2)C1 ZINC000195316910 1197400886 /nfs/dbraw/zinc/40/08/86/1197400886.db2.gz IJSJIJGNYDZFLI-OTWHNJEPSA-N 2 0 384.565 0.500 10 0 GCAERP C[NH+](C)CCn1ccc(NC(=O)C(=O)N[C@@H]2CC[N@H+](C)[C@@H]2c2ccccc2)n1 ZINC000245695548 1197419659 /nfs/dbraw/zinc/41/96/59/1197419659.db2.gz YBKHIICTROIHMF-SJLPKXTDSA-N 2 0 384.484 0.945 10 0 GCAERP CC[NH+]1CCC(NC(=O)C[C@@]2(C(=O)NC3CC[NH+](CC)CC3)CC[NH2+]C2)CC1 ZINC000261900892 1197518017 /nfs/dbraw/zinc/51/80/17/1197518017.db2.gz WQNBZFZOMSUBRR-NRFANRHFSA-N 3 0 393.576 0.557 10 0 GCAERP CC[NH+]1CCC(CCNC(=O)C(=O)N[C@H]2CCN(C3CC[NH+](C)CC3)C2)CC1 ZINC000672543068 1199262506 /nfs/dbraw/zinc/26/25/06/1199262506.db2.gz ORSQNDZWQDXBSQ-SFHVURJKSA-N 2 0 393.576 0.509 10 0 GCAERP O=C(NC1CC[NH+]([C@@H]2CCCC[C@@H]2O)CC1)C(=O)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000673585733 1199832475 /nfs/dbraw/zinc/83/24/75/1199832475.db2.gz DQGPCZQXZPCTQH-KURKYZTESA-N 2 0 378.517 0.177 10 0 GCAERP C[NH+](C)CCN(Cc1ccccn1)C(=O)C(=O)Nc1cnn(CC[NH+](C)C)c1 ZINC000676094788 1200485941 /nfs/dbraw/zinc/48/59/41/1200485941.db2.gz QXQUDUNUPZECNT-UHFFFAOYSA-N 2 0 387.488 0.369 10 0 GCAERP C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)C(=O)NC1CC[NH+]([C@@H]2CCC[C@H]2O)CC1 ZINC000581570908 1185766224 /nfs/dbraw/zinc/76/62/24/1185766224.db2.gz PNGUTHVQDCJVBA-VDHUWJSZSA-N 2 0 378.517 0.176 10 0 GCAERP C[C@@H]1C[C@H](N(C)C(=O)COCC(=O)N(C)[C@@H]2CC[N@H+](C)[C@H](C)C2)CC[NH+]1C ZINC000122788496 1186763812 /nfs/dbraw/zinc/76/38/12/1186763812.db2.gz PLMBJLMRNCUIPE-BRSBDYLESA-N 2 0 382.549 0.885 10 0 GCAERP C[C@@H]1C[N@@H+]2CCC[C@H]2CN1C(=O)C(=O)NC1CC[NH+](C[C@@H]2CCOC2)CC1 ZINC000516674149 1195082345 /nfs/dbraw/zinc/08/23/45/1195082345.db2.gz XBOWQKHUCZCMPE-RYRKJORJSA-N 2 0 378.517 0.299 10 0 GCAERP CN(C)c1nccc(N2CCN(C[C@H]3CCCN(S(C)(=O)=O)C3)CC2)n1 ZINC000440651485 1195570461 /nfs/dbraw/zinc/57/04/61/1195570461.db2.gz KNYDUNVVHNZQRY-OAHLLOKOSA-N 2 0 382.534 0.336 10 0 GCAERP [NH3+]CCNS(=O)(=O)c1cccc(NC(=O)c2ccc3c(c2)CC[NH2+]CC3)c1 ZINC000474005474 1195825935 /nfs/dbraw/zinc/82/59/35/1195825935.db2.gz AGNOICLXITYOGS-UHFFFAOYSA-N 2 0 388.493 0.864 10 0 GCAERP CC(C)[NH+]1CCC(NC(=O)C[N@@H+]2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1 ZINC000172243286 1197159927 /nfs/dbraw/zinc/15/99/27/1197159927.db2.gz HCPLHUSIPJRUEF-QGZVFWFLSA-N 2 0 380.533 0.546 10 0 GCAERP CC(C)C[N@@H+]1CCO[C@H](CNC(=O)C[NH+]2CCC[C@@H](Cn3ccnn3)C2)C1 ZINC000246512279 1197471980 /nfs/dbraw/zinc/47/19/80/1197471980.db2.gz BUAYOAXAJUHFKP-QZTJIDSGSA-N 2 0 378.521 0.463 10 0 GCAERP CC[N@@H+]1CCC[C@H]1CN1C[C@@H](C(=O)NCCCC[NH+]2CCOCC2)CC1=O ZINC000246558907 1197472747 /nfs/dbraw/zinc/47/27/47/1197472747.db2.gz YYOPPUHTZFNSSH-ROUUACIJSA-N 2 0 380.533 0.548 10 0 GCAERP COCC[N@@H+]1CCC[C@@H]1CNC(=O)N1CCN(C[C@@H]2CCCC[NH+]2C)CC1 ZINC000247646794 1197476913 /nfs/dbraw/zinc/47/69/13/1197476913.db2.gz VKPWKVIEFTYQFO-MOPGFXCFSA-N 2 0 381.565 0.909 10 0 GCAERP C[NH+](C)[C@@H]1CCCN(C(=O)C[C@@]2(C(=O)N3CCC[C@@H]([NH+](C)C)C3)CC[NH2+]C2)C1 ZINC000261887136 1197517523 /nfs/dbraw/zinc/51/75/23/1197517523.db2.gz UYTMAOOOEJKEMH-OPYAIIAOSA-N 3 0 393.576 0.461 10 0 GCAERP CC[NH+]1CCC(NC(=O)C[C@]2(C(=O)NC3CC[NH+](CC)CC3)CC[NH2+]C2)CC1 ZINC000261900895 1197518079 /nfs/dbraw/zinc/51/80/79/1197518079.db2.gz WQNBZFZOMSUBRR-OAQYLSRUSA-N 3 0 393.576 0.557 10 0 GCAERP CC[NH+]1CCC(CCNC(=O)C(=O)N2CCN([C@H]3CCC[N@H+](C)C3)CC2)CC1 ZINC000672543072 1199262352 /nfs/dbraw/zinc/26/23/52/1199262352.db2.gz PAKYHNSGQCIXIN-IBGZPJMESA-N 2 0 393.576 0.463 10 0 GCAERP O=C(NC1CC[NH+]([C@@H]2CCCC[C@H]2O)CC1)C(=O)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000673585734 1199832446 /nfs/dbraw/zinc/83/24/46/1199832446.db2.gz DQGPCZQXZPCTQH-KZNAEPCWSA-N 2 0 378.517 0.177 10 0 GCAERP CC[NH+](CC)CC(=O)N1CCN(C(=O)Nc2cnn(CC[NH+](C)C)c2)CC1 ZINC000673868169 1199966661 /nfs/dbraw/zinc/96/66/61/1199966661.db2.gz YDYPINAMACJXKT-UHFFFAOYSA-N 2 0 379.509 0.463 10 0 GCAERP C[C@@H](C[N@H+]1C[C@H](C)C[C@H](C)C1)NC(=O)C(=O)Nc1cnn(CC[NH+](C)C)c1 ZINC000676092513 1200484672 /nfs/dbraw/zinc/48/46/72/1200484672.db2.gz KRGPAXNYJASPPG-XHSDSOJGSA-N 2 0 378.521 0.866 10 0 GCAERP C[NH+](C)CCn1cc(NC(=O)N2CCN(C(=O)C[NH+]3CCCC3)CC2)cn1 ZINC000747556117 1205623353 /nfs/dbraw/zinc/62/33/53/1205623353.db2.gz NRIPCXVMUUPNRT-UHFFFAOYSA-N 2 0 377.493 0.217 10 0 GCAERP CC[N@@H+]1CCC[C@@H]1CN(CC[NH+](C)C)S(=O)(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000250399583 530550037 /nfs/dbraw/zinc/55/00/37/530550037.db2.gz YZMMZQILEGKUJC-YESZJQIVSA-N 2 0 376.567 0.688 10 0 GCAERP CCN1CCN(C(=O)[C@H](C)[N@H+](C)C[C@@H]2C[C@H](F)CN2c2ccncn2)CC1 ZINC000279259835 1192495499 /nfs/dbraw/zinc/49/54/99/1192495499.db2.gz HYVCOHGMHRLPQP-ULQDDVLXSA-N 2 0 378.496 0.878 10 0 GCAERP C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)C(=O)NC1CC[NH+]([C@H]2CCCC[C@@H]2O)CC1 ZINC000580796093 1185364899 /nfs/dbraw/zinc/36/48/99/1185364899.db2.gz GSVGUCOLPRJFHJ-YSHGAJCASA-N 2 0 392.544 0.566 10 0 GCAERP C[NH+](C)CCn1ccc(NC(=O)C(=O)N[C@H](Cc2ccccc2)C[NH+](C)C)n1 ZINC000151811097 1187032330 /nfs/dbraw/zinc/03/23/30/1187032330.db2.gz HNRQJEHJJWAEMB-QGZVFWFLSA-N 2 0 386.500 0.672 10 0 GCAERP C[NH+](C)CCn1ccc(NC(=O)C(=O)N[C@H]2CC[N@H+](C)[C@H]2c2ccccc2)n1 ZINC000179472711 1197198131 /nfs/dbraw/zinc/19/81/31/1197198131.db2.gz YBKHIICTROIHMF-WMZOPIPTSA-N 2 0 384.484 0.945 10 0 GCAERP CN1CCC(CNC(=O)NCCNC(=O)c2ccn[nH]2)([NH+]2CCCCC2)CC1 ZINC000181685570 1197205515 /nfs/dbraw/zinc/20/55/15/1197205515.db2.gz OPPIOUSUPDHDQL-UHFFFAOYSA-N 2 0 391.520 0.389 10 0 GCAERP CN1CC[NH+](CC2CCN(C(=O)NCCCC[NH+]3CCOCC3)CC2)CC1 ZINC000192151282 1197245317 /nfs/dbraw/zinc/24/53/17/1197245317.db2.gz NGEYHNAJZKAYEZ-UHFFFAOYSA-N 2 0 381.565 0.768 10 0 GCAERP COCCC[N@H+](C)CCNC(=O)N1CCN(C2C[C@H]3CC[C@@H](C2)[NH+]3C)CC1 ZINC000126304121 1197357585 /nfs/dbraw/zinc/35/75/85/1197357585.db2.gz JCALPULIOJPHLP-DFNIBXOVSA-N 2 0 381.565 0.907 10 0 GCAERP C[NH+](C)[C@@H]1CCCN(C(=O)C[C@]2(C(=O)N3CCC[C@@H]([NH+](C)C)C3)CC[NH2+]C2)C1 ZINC000261887132 1197517574 /nfs/dbraw/zinc/51/75/74/1197517574.db2.gz UYTMAOOOEJKEMH-DBXWQHBBSA-N 3 0 393.576 0.461 10 0 GCAERP CC(C)C[N@@H+]1CCO[C@H](CNC(=O)CN2CC[NH2+]C[C@H]2c2cccnc2)C1 ZINC000262249158 1197527905 /nfs/dbraw/zinc/52/79/05/1197527905.db2.gz PVMCKXUNIDKVFL-MOPGFXCFSA-N 2 0 375.517 0.501 10 0 GCAERP CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)CN2CC[NH2+]C[C@H]2c2cccnc2)C1 ZINC000262249167 1197527955 /nfs/dbraw/zinc/52/79/55/1197527955.db2.gz PVMCKXUNIDKVFL-OALUTQOASA-N 2 0 375.517 0.501 10 0 GCAERP C[NH+](C)CCNC(=O)c1cccc(CNC(=O)NCCNc2cc[nH+]cc2)c1 ZINC000533811529 1197569039 /nfs/dbraw/zinc/56/90/39/1197569039.db2.gz FSCRXFBOHWSXGX-UHFFFAOYSA-N 2 0 384.484 0.706 10 0 GCAERP CN(C)C(=O)[C@H]1CCC[N@@H+]1CCCNC(=O)Nc1cnn(CC[NH+](C)C)c1 ZINC000673867327 1199965793 /nfs/dbraw/zinc/96/57/93/1199965793.db2.gz LRSRSGRQQLPBFS-MRXNPFEDSA-N 2 0 379.509 0.509 10 0 GCAERP C[NH+](C)CCn1cc(NC(=O)NCc2ccc(N3CC[NH+](C)CC3)nc2)cn1 ZINC000673867491 1199966010 /nfs/dbraw/zinc/96/60/10/1199966010.db2.gz NXOKBNIDIWELEU-UHFFFAOYSA-N 2 0 386.504 0.913 10 0 GCAERP C[NH+](C)CCOc1cccc(NC(=O)C(=O)Nc2cnn(CC[NH+](C)C)c2)c1 ZINC000676099547 1200489984 /nfs/dbraw/zinc/48/99/84/1200489984.db2.gz FKXBWADFHAPTJH-UHFFFAOYSA-N 2 0 388.472 0.962 10 0 GCAERP C[NH+](C)CCn1cc(NC(=O)C(=O)N[C@@H]2CC[N@H+](Cc3ccccc3)C2)cn1 ZINC000676088668 1200492636 /nfs/dbraw/zinc/49/26/36/1200492636.db2.gz CWQXXVGURUFEOZ-QGZVFWFLSA-N 2 0 384.484 0.774 10 0 GCAERP C[NH+](C)C[C@@H]1CN(C(=O)[C@H](N)C[N@H+](C)Cc2ccccc2)C[C@H]1C[NH+](C)C ZINC000705893741 1200511880 /nfs/dbraw/zinc/51/18/80/1200511880.db2.gz HZKLJZDLWMLDNE-VAMGGRTRSA-N 3 0 375.561 0.644 10 0 GCAERP CC(=O)N1CSC[C@@H]1C(=O)NCCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC000504574243 1200564585 /nfs/dbraw/zinc/56/45/85/1200564585.db2.gz BBABSOZZTCVBRU-QGZVFWFLSA-N 2 0 377.514 0.631 10 0 GCAERP COC[C@]1(C(=O)NC[C@H]2C[N@H+](Cc3ccccc3)CCCO2)C[NH2+]CCO1 ZINC000710685590 1200590746 /nfs/dbraw/zinc/59/07/46/1200590746.db2.gz CYRPOIJBEGNHRR-ICSRJNTNSA-N 2 0 377.485 0.399 10 0 GCAERP COC[C@]1(C(=O)NC[C@@H]2C[N@H+](Cc3ccccc3)CCCO2)C[NH2+]CCO1 ZINC000710685591 1200591168 /nfs/dbraw/zinc/59/11/68/1200591168.db2.gz CYRPOIJBEGNHRR-QUCCMNQESA-N 2 0 377.485 0.399 10 0 GCAERP Cc1cn(C)c(CC(=O)N2CC[C@H]([NH+](C)C)C2)c1C(=O)N1CC[C@@H]([NH+](C)C)C1 ZINC000278696590 1201349092 /nfs/dbraw/zinc/34/90/92/1201349092.db2.gz OXDFSKFTFWOFMR-DLBZAZTESA-N 2 0 389.544 0.815 10 0 GCAERP C[C@@H]1C[N@H+](CCCNC(=O)C(=O)Nc2cnn(CC[NH+](C)C)c2)CCCO1 ZINC000683381489 1184621134 /nfs/dbraw/zinc/62/11/34/1184621134.db2.gz IZDNXTHINFFEIW-OAHLLOKOSA-N 2 0 380.493 0.000 10 0 GCAERP C[C@H]1C[N@H+](CCCNC(=O)C(=O)Nc2cnn(CC[NH+](C)C)c2)CCCO1 ZINC000683381488 1184621305 /nfs/dbraw/zinc/62/13/05/1184621305.db2.gz IZDNXTHINFFEIW-HNNXBMFYSA-N 2 0 380.493 0.000 10 0 GCAERP C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C(=O)Nc1cnn(CC[NH+](C)C)c1 ZINC000683878190 1185174097 /nfs/dbraw/zinc/17/40/97/1185174097.db2.gz MSDPSQABERQDSY-OAHLLOKOSA-N 2 0 392.504 0.095 10 0 GCAERP O=C(C[N@@H+]1CCC[C@]2(C1)NC(=O)NC2=O)N1CCN(Cc2ccccc2)CC1 ZINC000582100254 1186415797 /nfs/dbraw/zinc/41/57/97/1186415797.db2.gz RYMKPFYSXSDUPV-HXUWFJFHSA-N 2 0 385.468 0.005 10 0 GCAERP CC(C)C[N@@H+]1CCO[C@H](CNC(=O)C[NH2+]C(C)(C)C(=O)NCC(C)(C)C)C1 ZINC000155563312 1186820506 /nfs/dbraw/zinc/82/05/06/1186820506.db2.gz ICMBKIZXSXZZBN-MRXNPFEDSA-N 2 0 384.565 0.990 10 0 GCAERP C[NH+]1CCN(Cc2cccc(NC(=O)C(=O)NCCNc3cc[nH+]cc3)c2)CC1 ZINC000536017085 1186850189 /nfs/dbraw/zinc/85/01/89/1186850189.db2.gz HWYDCYULUWRKDF-UHFFFAOYSA-N 2 0 396.495 0.418 10 0 GCAERP C[NH+](C)CCC(=O)Nc1ccc(NC(=O)C(=O)NCCNc2cc[nH+]cc2)cc1 ZINC000536019794 1186851575 /nfs/dbraw/zinc/85/15/75/1186851575.db2.gz XVGXMQHWNWYCBS-UHFFFAOYSA-N 2 0 398.467 0.561 10 0 GCAERP CO[C@H]1CC[C@H](NC(=O)C(=O)NCCC[NH+]2CCN(c3cc[nH+]cc3)CC2)C1 ZINC000519690046 1195565035 /nfs/dbraw/zinc/56/50/35/1195565035.db2.gz DPBXFXCZLVSYNU-WMZOPIPTSA-N 2 0 389.500 0.394 10 0 GCAERP CN(C)c1nccc(N2CCN(C[C@@H]3CCCN(S(C)(=O)=O)C3)CC2)n1 ZINC000440651483 1195570259 /nfs/dbraw/zinc/57/02/59/1195570259.db2.gz KNYDUNVVHNZQRY-HNNXBMFYSA-N 2 0 382.534 0.336 10 0 GCAERP CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@@H]1CCCN(c2cc(N3CCOCC3)ncn2)C1 ZINC000182166544 1195783701 /nfs/dbraw/zinc/78/37/01/1195783701.db2.gz SQPZVVBATJNFCF-HDMKZQKVSA-N 2 0 376.505 0.772 10 0 GCAERP CN(CCC[NH+](C)C)C(=O)C(=O)Nc1ccc(C(=O)N2CCN(C)CC2)cc1 ZINC000527353007 1196781375 /nfs/dbraw/zinc/78/13/75/1196781375.db2.gz BKYTZROTFBFTHE-UHFFFAOYSA-N 2 0 389.500 0.423 10 0 GCAERP CC(C)C[N@@H+]1CCO[C@H](CNC(=O)C[NH+]2CCC[C@H](Cn3ccnn3)C2)C1 ZINC000118992587 1196870677 /nfs/dbraw/zinc/87/06/77/1196870677.db2.gz BUAYOAXAJUHFKP-ZWKOTPCHSA-N 2 0 378.521 0.463 10 0 GCAERP CC[N@@H+]1CCC[C@@H]1CN1C[C@@H](C(=O)NC[C@@H]2CCC[NH+]2CCOC)CC1=O ZINC000246465589 1197470972 /nfs/dbraw/zinc/47/09/72/1197470972.db2.gz PXYQLKYOYRHRBH-OKZBNKHCSA-N 2 0 380.533 0.546 10 0 GCAERP CCCNC(=O)[C@H]1CCC[N@H+](CC(=O)NC[C@H]2C[NH+](CC(C)C)CCO2)C1 ZINC000250565607 1197484599 /nfs/dbraw/zinc/48/45/99/1197484599.db2.gz TXIOGGCWYFITTH-ROUUACIJSA-N 2 0 382.549 0.698 10 0 GCAERP 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ZINC000676098106 1200488488 /nfs/dbraw/zinc/48/84/88/1200488488.db2.gz ZCQZWBMOZLOMJV-INIZCTEOSA-N 2 0 376.505 0.574 10 0 GCAERP CC[C@@H]1C[N@@H+]2CCC[C@H]2CN1C(=O)C(=O)Nc1ccn(C2CC[NH+](C)CC2)n1 ZINC000573045740 1201005996 /nfs/dbraw/zinc/00/59/96/1201005996.db2.gz XYAAXMJIHRAXSP-WBVHZDCISA-N 2 0 388.516 1.174 10 0 GCAERP C[NH+](C)CCNC(=O)C1CCN(C(=O)Nc2cnn(CC[NH+](C)C)c2)CC1 ZINC000747556224 1205623365 /nfs/dbraw/zinc/62/33/65/1205623365.db2.gz IGALNHYLZOWUSZ-UHFFFAOYSA-N 2 0 379.509 0.366 10 0 GCAERP CC[NH+]1CCN(c2cccc(NC(=O)C(=O)NCCNc3cc[nH+]cc3)c2)CC1 ZINC000473359078 1192876062 /nfs/dbraw/zinc/87/60/62/1192876062.db2.gz ATRIWYBAPZKOHW-UHFFFAOYSA-N 2 0 396.495 0.812 10 0 GCAERP Cn1cnc2c1c(=O)n(CCCN1CCC[C@H]([NH+]3CCCC3)CC1)c(=O)n2C ZINC000157117999 1186349346 /nfs/dbraw/zinc/34/93/46/1186349346.db2.gz DDBWSNGBOIOCLZ-INIZCTEOSA-N 2 0 388.516 0.774 10 0 GCAERP C[C@@H]1C[C@H](NC(=O)C[C@]2(C(=O)N[C@@H]3CC[NH+](C)[C@@H](C)C3)CC[NH2+]C2)CC[N@@H+]1C ZINC000261826713 1194239027 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0.913 10 0 GCAERP C[C@@H](C[NH+]1C[C@H](C)C[C@@H](C)C1)NC(=O)C(=O)Nc1cnn(CC[NH+](C)C)c1 ZINC000676092511 1200484554 /nfs/dbraw/zinc/48/45/54/1200484554.db2.gz KRGPAXNYJASPPG-OAGGEKHMSA-N 2 0 378.521 0.866 10 0 GCAERP CC[N@@H+]1CCC[C@@H]1CN(CC[NH+](C)C)S(=O)(=O)N1C[C@H](C)OC[C@H]1C ZINC000246110175 530285028 /nfs/dbraw/zinc/28/50/28/530285028.db2.gz IDONZTIHZKTWHG-IXDOHACOSA-N 2 0 376.567 0.688 10 0 GCAERP CC(C)N1CCN(C(=O)[C@]2(CC(=O)N3CC[NH+](C(C)C)CC3)CC[NH2+]C2)CC1 ZINC000236611372 1186282084 /nfs/dbraw/zinc/28/20/84/1186282084.db2.gz MMOKWPSDSOWXFO-NRFANRHFSA-N 2 0 393.576 0.461 10 0 GCAERP C[C@@H]1C[C@H](NC(=O)[C@@]2(CC(=O)N[C@@H]3CC[N@H+](C)[C@H](C)C3)CC[NH2+]C2)CC[NH+]1C ZINC000261826721 1194239062 /nfs/dbraw/zinc/23/90/62/1194239062.db2.gz NYJSINXYQSYNTR-PDOZGGDVSA-N 3 0 393.576 0.554 10 0 GCAERP CO[C@H]1CC[C@@H](NC(=O)C(=O)NCCC[NH+]2CCN(c3cc[nH+]cc3)CC2)C1 ZINC000519690029 1195564942 /nfs/dbraw/zinc/56/49/42/1195564942.db2.gz DPBXFXCZLVSYNU-AEFFLSMTSA-N 2 0 389.500 0.394 10 0 GCAERP CC(C)C[N@@H+]1CCO[C@H](CNC(=O)CN2CC[NH+](C3CCOCC3)CC2)C1 ZINC000175491599 1197184182 /nfs/dbraw/zinc/18/41/82/1197184182.db2.gz IZXMNTAOOWMKDD-LJQANCHMSA-N 2 0 382.549 0.256 10 0 GCAERP C[NH+](C)C1CCN(CCNC(=O)N2CCN(C[C@@H]3CCCC[N@@H+]3C)CC2)CC1 ZINC000179286073 1197197662 /nfs/dbraw/zinc/19/76/62/1197197662.db2.gz KVHVJSZLHYCBJO-FQEVSTJZSA-N 2 0 394.608 0.824 10 0 GCAERP Cc1nccn1-c1ccc([C@H](C)[NH2+]CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1 ZINC000183678443 1197209219 /nfs/dbraw/zinc/20/92/19/1197209219.db2.gz MDKSQZWMGJYXAZ-LBPRGKRZSA-N 2 0 396.451 0.694 10 0 GCAERP CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)CN2CC[NH+](CC(C)(C)O)C[C@@H]2C)C1 ZINC000249353891 1197481486 /nfs/dbraw/zinc/48/14/86/1197481486.db2.gz KUHZPXLXZKJUIG-ROUUACIJSA-N 2 0 384.565 0.236 10 0 GCAERP O=C(C[N@@H+]1CCC[C@@H](CNC(=O)[C@@H]2CCC[NH2+]2)C1)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000261651788 1197510422 /nfs/dbraw/zinc/51/04/22/1197510422.db2.gz AOOOWYKJPFDMRF-CADBVGFASA-N 2 0 392.544 0.737 10 0 GCAERP 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O=C(CCNC(=O)N1CC[C@@H]([NH+]2CC=CC2)C1)N1CCN(c2ccccn2)CC1 ZINC000174478822 1197181291 /nfs/dbraw/zinc/18/12/91/1197181291.db2.gz PNWJPPJLTDFUJO-GOSISDBHSA-N 2 0 398.511 0.776 10 0 GCAERP CN1CCC(CNC(=O)NCC[N@@H+]2CCCOCC2)([NH+]2CCCCC2)CC1 ZINC000187219833 1197230462 /nfs/dbraw/zinc/23/04/62/1197230462.db2.gz ATQMJZOGBKVKQG-UHFFFAOYSA-N 2 0 381.565 0.958 10 0 GCAERP CC[N@@H+]1CCC[C@@H]1CN1C[C@@H](C(=O)NCCCC[NH+]2CCOCC2)CC1=O ZINC000246558919 1197472810 /nfs/dbraw/zinc/47/28/10/1197472810.db2.gz YYOPPUHTZFNSSH-ZWKOTPCHSA-N 2 0 380.533 0.548 10 0 GCAERP CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)CN2CC[NH+](CC(C)(C)O)[C@@H](C)C2)C1 ZINC000249396061 1197481823 /nfs/dbraw/zinc/48/18/23/1197481823.db2.gz RQLYAONEXSFABV-ROUUACIJSA-N 2 0 384.565 0.236 10 0 GCAERP O=C(C[N@@H+]1CCC[C@@H](CNC(=O)[C@@H]2CCC[NH2+]2)C1)N1CCO[C@@H]2CCCC[C@H]21 ZINC000261651792 1197510327 /nfs/dbraw/zinc/51/03/27/1197510327.db2.gz AOOOWYKJPFDMRF-INDMIFKZSA-N 2 0 392.544 0.737 10 0 GCAERP 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C[NH+](C)CCn1cc(NC(=O)C(=O)N[C@H]2CC[N@H+](Cc3ccccc3)C2)cn1 ZINC000676088665 1200492923 /nfs/dbraw/zinc/49/29/23/1200492923.db2.gz CWQXXVGURUFEOZ-KRWDZBQOSA-N 2 0 384.484 0.774 10 0 GCAERP COC[C@@]1(C(=O)NC[C@@H]2C[N@H+](Cc3ccccc3)CCCO2)C[NH2+]CCO1 ZINC000710685592 1200591416 /nfs/dbraw/zinc/59/14/16/1200591416.db2.gz CYRPOIJBEGNHRR-UYAOXDASSA-N 2 0 377.485 0.399 10 0 GCAERP CC[N@@H+]1CCC[C@@H]1CN(CC[NH+](C)C)S(=O)(=O)N1C[C@@H](C)OC[C@@H]1C ZINC000246110161 530285083 /nfs/dbraw/zinc/28/50/83/530285083.db2.gz IDONZTIHZKTWHG-GVDBMIGSSA-N 2 0 376.567 0.688 10 0 GCAERP C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C(=O)Nc1cnn(CC[NH+](C)C)c1 ZINC000683878187 1185173887 /nfs/dbraw/zinc/17/38/87/1185173887.db2.gz MSDPSQABERQDSY-HNNXBMFYSA-N 2 0 392.504 0.095 10 0 GCAERP C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)C(=O)NC1CC[NH+]([C@@H]2CCCC[C@@H]2O)CC1 ZINC000580796091 1185364043 /nfs/dbraw/zinc/36/40/43/1185364043.db2.gz GSVGUCOLPRJFHJ-OWYHZJEWSA-N 2 0 392.544 0.566 10 0 GCAERP Cn1cnc2c1c(=O)n(CCCN1CCC[C@@H]([NH+]3CCCC3)CC1)c(=O)n2C ZINC000157118145 1186348630 /nfs/dbraw/zinc/34/86/30/1186348630.db2.gz DDBWSNGBOIOCLZ-MRXNPFEDSA-N 2 0 388.516 0.774 10 0 GCAERP O=C(NCCC[NH+]1CCN(c2cc[nH+]cc2)CC1)NCCNc1cc[nH+]cc1 ZINC000536016748 1186848437 /nfs/dbraw/zinc/84/84/37/1186848437.db2.gz FZTTZBUYEXJLLD-UHFFFAOYSA-N 3 0 383.500 0.822 10 0 GCAERP C[C@@H]1C[C@H](NC(=O)C[C@]2(C(=O)N[C@H]3CC[NH+](C)[C@@H](C)C3)CC[NH2+]C2)CC[N@@H+]1C ZINC000261826718 1194239190 /nfs/dbraw/zinc/23/91/90/1194239190.db2.gz NYJSINXYQSYNTR-OHHNFCFSSA-N 3 0 393.576 0.554 10 0 GCAERP CC[N@@H+]1CCC[C@@H]1CN1C[C@H](C(=O)N2CCO[C@@H]3CC[NH+](CC)C[C@@H]32)CC1=O ZINC000329536103 1196203569 /nfs/dbraw/zinc/20/35/69/1196203569.db2.gz LUGBFUHIZOQELU-AKHDSKFASA-N 2 0 392.544 0.641 10 0 GCAERP O=C(CCNC(=O)N1CC[C@H]([NH+]2CC=CC2)C1)N1CCN(c2ccccn2)CC1 ZINC000174478812 1197180964 /nfs/dbraw/zinc/18/09/64/1197180964.db2.gz PNWJPPJLTDFUJO-SFHVURJKSA-N 2 0 398.511 0.776 10 0 GCAERP C[C@H](CNC(=O)N1CCN(C[C@@H]2CCCC[N@@H+]2C)CC1)C[NH+]1CCN(C)CC1 ZINC000175790625 1197185852 /nfs/dbraw/zinc/18/58/52/1197185852.db2.gz VBSOCWSKJLMBQA-UXHICEINSA-N 2 0 394.608 0.681 10 0 GCAERP C[NH+](C)C1CCN(CCNC(=O)N2CCCC[C@H]2CN2CCOCC2)CC1 ZINC000179316254 1197197576 /nfs/dbraw/zinc/19/75/76/1197197576.db2.gz GEKDBQNLHVXMRM-IBGZPJMESA-N 2 0 381.565 0.909 10 0 GCAERP CN1CCC(CNC(=O)c2cn(CC3(C)COC3)nn2)([NH+]2CCCCC2)CC1 ZINC000184970577 1197213156 /nfs/dbraw/zinc/21/31/56/1197213156.db2.gz NSFFRMFQIFYXIW-UHFFFAOYSA-N 2 0 390.532 0.995 10 0 GCAERP CC(C)C[N@@H+]1CCO[C@H](CNC(=O)CN2CC[NH+](CC(C)(C)O)C[C@@H]2C)C1 ZINC000189450058 1197236747 /nfs/dbraw/zinc/23/67/47/1197236747.db2.gz KUHZPXLXZKJUIG-ZWKOTPCHSA-N 2 0 384.565 0.236 10 0 GCAERP CCCNC(=O)[C@H]1CCC[N@H+](CC(=O)NC[C@@H]2C[NH+](CC(C)C)CCO2)C1 ZINC000050999612 1197381716 /nfs/dbraw/zinc/38/17/16/1197381716.db2.gz TXIOGGCWYFITTH-ZWKOTPCHSA-N 2 0 382.549 0.698 10 0 GCAERP CC(C)C[N@@H+]1CCO[C@H](CNC(=O)CN(C)CCN2C[C@@H](C)O[C@@H](C)C2)C1 ZINC000195316898 1197400584 /nfs/dbraw/zinc/40/05/84/1197400584.db2.gz IJSJIJGNYDZFLI-CEXWTWQISA-N 2 0 384.565 0.500 10 0 GCAERP CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)CN2CC[NH+](CC(C)(C)O)[C@H](C)C2)C1 ZINC000249396058 1197481985 /nfs/dbraw/zinc/48/19/85/1197481985.db2.gz RQLYAONEXSFABV-MSOLQXFVSA-N 2 0 384.565 0.236 10 0 GCAERP CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)CN2CC[NH2+]C[C@@H]2c2cccnc2)C1 ZINC000262249176 1197528255 /nfs/dbraw/zinc/52/82/55/1197528255.db2.gz PVMCKXUNIDKVFL-RBUKOAKNSA-N 2 0 375.517 0.501 10 0 GCAERP CCN(C1CCN(CC(=O)NC2CC[NH+](C3CC3)CC2)CC1)S(C)(=O)=O ZINC000066882972 1199462406 /nfs/dbraw/zinc/46/24/06/1199462406.db2.gz YYYJFRDPYORMES-UHFFFAOYSA-N 2 0 386.562 0.475 10 0 GCAERP C[NH+](C)CCCOC1CCN(C(=O)C(=O)Nc2cnn(CC[NH+](C)C)c2)CC1 ZINC000676098490 1200489786 /nfs/dbraw/zinc/48/97/86/1200489786.db2.gz NEMJGHRPIQUXDG-UHFFFAOYSA-N 2 0 394.520 0.343 10 0 GCAERP Cc1cn(C)c(CC(=O)N2CC[C@@H]([NH+](C)C)C2)c1C(=O)N1CC[C@@H]([NH+](C)C)C1 ZINC000278696597 1201349383 /nfs/dbraw/zinc/34/93/83/1201349383.db2.gz OXDFSKFTFWOFMR-IAGOWNOFSA-N 2 0 389.544 0.815 10 0 GCAERP Cc1cn(C)c(CC(=O)N2CC[C@@H]([NH+](C)C)C2)c1C(=O)N1CC[C@H]([NH+](C)C)C1 ZINC000278696610 1201349493 /nfs/dbraw/zinc/34/94/93/1201349493.db2.gz OXDFSKFTFWOFMR-SJORKVTESA-N 2 0 389.544 0.815 10 0 GCAERP CC[N@@H+]1CCC[C@@H]1CN(CC[NH+](C)C)S(=O)(=O)N1C[C@H](C)OC[C@@H]1C ZINC000173090731 530847993 /nfs/dbraw/zinc/84/79/93/530847993.db2.gz IDONZTIHZKTWHG-YESZJQIVSA-N 2 0 376.567 0.688 10 0 GCAERP c1cn(C[C@@H]2CC[NH+](CC3(C[N@H+]4CC[C@H](Cn5ccnn5)C4)COC3)C2)nn1 ZINC000661144760 1189996310 /nfs/dbraw/zinc/99/63/10/1189996310.db2.gz FJWRTDJVMJLHCF-HDICACEKSA-N 2 0 386.504 0.230 10 0 GCAERP C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)C(=O)NC1CC[NH+](C[C@H]2CCOC2)CC1 ZINC000516674147 1195082189 /nfs/dbraw/zinc/08/21/89/1195082189.db2.gz XBOWQKHUCZCMPE-JFIYKMOQSA-N 2 0 378.517 0.299 10 0 GCAERP CC[N@@H+]1CCC[C@H]1CN1C[C@H](C(=O)N2CCO[C@@H]3CC[NH+](CC)C[C@@H]32)CC1=O ZINC000329536107 1196203656 /nfs/dbraw/zinc/20/36/56/1196203656.db2.gz LUGBFUHIZOQELU-YDZRNGNQSA-N 2 0 392.544 0.641 10 0 GCAERP CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)CN2CC[NH+](C[C@@H]3CCOC3)CC2)C1 ZINC000178484852 1197194181 /nfs/dbraw/zinc/19/41/81/1197194181.db2.gz CKUUPMDGJFATQR-OALUTQOASA-N 2 0 382.549 0.114 10 0 GCAERP C[NH+](C)C1CCN(CCNC(=O)N2CCCC[C@@H]2CN2CCOCC2)CC1 ZINC000179316246 1197197681 /nfs/dbraw/zinc/19/76/81/1197197681.db2.gz GEKDBQNLHVXMRM-LJQANCHMSA-N 2 0 381.565 0.909 10 0 GCAERP C[NH+](C)CCn1ccc(NC(=O)C(=O)N[C@@H]2CC[N@H+](C)[C@H]2c2ccccc2)n1 ZINC000179472722 1197197920 /nfs/dbraw/zinc/19/79/20/1197197920.db2.gz YBKHIICTROIHMF-AEFFLSMTSA-N 2 0 384.484 0.945 10 0 GCAERP CC(C)C[N@@H+]1CCO[C@H](CNC(=O)CN2CC[NH+](CC(C)(C)O)C[C@H]2C)C1 ZINC000189450041 1197236769 /nfs/dbraw/zinc/23/67/69/1197236769.db2.gz KUHZPXLXZKJUIG-QZTJIDSGSA-N 2 0 384.565 0.236 10 0 GCAERP CC(C)C[N@@H+]1CCO[C@H](CNC(=O)CN2CCC([NH+](C)CCCO)CC2)C1 ZINC000115547123 1197337311 /nfs/dbraw/zinc/33/73/11/1197337311.db2.gz XYBMZCVRSLHYAA-LJQANCHMSA-N 2 0 384.565 0.238 10 0 GCAERP C[NH+](C)CCn1ccc(NC(=O)C(=O)N[C@H]2CC[N@H+](C)[C@@H]2c2ccccc2)n1 ZINC000245695542 1197419646 /nfs/dbraw/zinc/41/96/46/1197419646.db2.gz YBKHIICTROIHMF-FUHWJXTLSA-N 2 0 384.484 0.945 10 0 GCAERP CC[N@@H+]1CCC[C@@H]1CN1C[C@H](C(=O)NC[C@H]2CCC[NH+]2CCOC)CC1=O ZINC000246465579 1197470947 /nfs/dbraw/zinc/47/09/47/1197470947.db2.gz PXYQLKYOYRHRBH-KZNAEPCWSA-N 2 0 380.533 0.546 10 0 GCAERP CC[N@@H+]1CCC[C@@H]1CN1C[C@@H](C(=O)NC[C@H]2CCC[NH+]2CCOC)CC1=O ZINC000246465599 1197471556 /nfs/dbraw/zinc/47/15/56/1197471556.db2.gz PXYQLKYOYRHRBH-RCCFBDPRSA-N 2 0 380.533 0.546 10 0 GCAERP CCN(CC(F)(F)F)C(=O)[C@@H]1CCC[N@H+](CCC(=O)N2CC[NH2+]CC2)C1 ZINC000262091566 1197524807 /nfs/dbraw/zinc/52/48/07/1197524807.db2.gz LKLZZOOFCZQXQW-CQSZACIVSA-N 2 0 378.439 0.931 10 0 GCAERP CC[NH+]1CCC(CCNC(=O)C(=O)N[C@@H]2CCN(C3CC[NH+](C)CC3)C2)CC1 ZINC000672543067 1199261944 /nfs/dbraw/zinc/26/19/44/1199261944.db2.gz ORSQNDZWQDXBSQ-GOSISDBHSA-N 2 0 393.576 0.509 10 0 GCAERP C[NH+](C)CCn1cc(NC(=O)C(=O)N2CCC[N@H+](C[C@H]3CCCO3)CC2)cn1 ZINC000676092166 1200486032 /nfs/dbraw/zinc/48/60/32/1200486032.db2.gz ZSRQZODVKLYMDL-QGZVFWFLSA-N 2 0 392.504 0.097 10 0 GCAERP C[NH+](C)CCn1cc(NC(=O)C(=O)NCC2([NH+](C)C)Cc3ccccc3C2)cn1 ZINC000676097996 1200488850 /nfs/dbraw/zinc/48/88/50/1200488850.db2.gz ZIUDJVFVFLTNQK-UHFFFAOYSA-N 2 0 398.511 0.599 10 0 GCAERP