smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CCN(C)C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(C)(=O)=O)c1 ZINC000096495054 535728182 /nfs/dbraw/zinc/72/81/82/535728182.db2.gz JUBAPDSCJZBPHO-UHFFFAOYSA-N 1 3 397.545 0.491 10 0 GCAEHO CC[N@@H+]1CCC[C@H]1CN(CCN(C)C)C(=O)C(=O)Nc1ncn(C(C)(C)C)n1 ZINC000439226224 1195299012 /nfs/dbraw/zinc/29/90/12/1195299012.db2.gz WBAFPRWFBPXASU-HNNXBMFYSA-N 1 3 393.536 0.846 10 0 GCAEHO CC[N@H+]1CCC[C@H]1CN(CCN(C)C)C(=O)C(=O)Nc1ncn(C(C)(C)C)n1 ZINC000439226224 1195299016 /nfs/dbraw/zinc/29/90/16/1195299016.db2.gz WBAFPRWFBPXASU-HNNXBMFYSA-N 1 3 393.536 0.846 10 0 GCAEHO C[C@H](CNC(=O)N1CCN(C[C@H]2CCCC[N@@H+]2C)CC1)CN1CCN(C)CC1 ZINC000175790664 1197185969 /nfs/dbraw/zinc/18/59/69/1197185969.db2.gz VBSOCWSKJLMBQA-WOJBJXKFSA-N 1 3 394.608 0.681 10 0 GCAEHO C[C@H](CNC(=O)N1CCN(C[C@H]2CCCC[N@H+]2C)CC1)CN1CCN(C)CC1 ZINC000175790664 1197185971 /nfs/dbraw/zinc/18/59/71/1197185971.db2.gz VBSOCWSKJLMBQA-WOJBJXKFSA-N 1 3 394.608 0.681 10 0 GCAEHO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)CN2CCC[C@H]2CN2CCOCC2)C1 ZINC000247698271 1197477324 /nfs/dbraw/zinc/47/73/24/1197477324.db2.gz XCHKGPZNDNQYFW-RBUKOAKNSA-N 1 3 382.549 0.256 10 0 GCAEHO CC(C)C[N@H+]1CCO[C@H](CNC(=O)CN2CCC[C@H]2CN2CCOCC2)C1 ZINC000247698271 1197477329 /nfs/dbraw/zinc/47/73/29/1197477329.db2.gz XCHKGPZNDNQYFW-RBUKOAKNSA-N 1 3 382.549 0.256 10 0 GCAEHO Cc1cc(C[C@H](C)NC(=O)C(=O)N[C@H]2CCN(C3CC[NH+](C)CC3)C2)n[nH]1 ZINC000672640210 1199295333 /nfs/dbraw/zinc/29/53/33/1199295333.db2.gz UCZKLVWXYHSKJS-ZFWWWQNUSA-N 1 3 376.505 0.050 10 0 GCAEHO Cc1cc(C[C@@H](C)NC(=O)C(=O)N[C@@H]2CCN(C3CC[NH+](C)CC3)C2)n[nH]1 ZINC000672640208 1199296590 /nfs/dbraw/zinc/29/65/90/1199296590.db2.gz UCZKLVWXYHSKJS-UKRRQHHQSA-N 1 3 376.505 0.050 10 0 GCAEHO CN(C)C(=O)[C@@H]1CCCN1CCCNC(=O)Nc1cnn(CC[NH+](C)C)c1 ZINC000673867322 1199966041 /nfs/dbraw/zinc/96/60/41/1199966041.db2.gz LRSRSGRQQLPBFS-INIZCTEOSA-N 1 3 379.509 0.509 10 0 GCAEHO CC(C)[C@H](N)C(=O)NCC(=O)Nc1ccc(C(=O)NCC[NH+]2CCCC2)cc1 ZINC000263266792 1193825895 /nfs/dbraw/zinc/82/58/95/1193825895.db2.gz VMFFDHDCGRDPJY-SFHVURJKSA-N 1 3 389.500 0.550 10 0 GCAEHO C[C@H]1CN(C(=O)c2ccnc(N3CCN(C)CC3)c2)CC[N@@H+]1CC(C)(C)O ZINC000188754969 1195737636 /nfs/dbraw/zinc/73/76/36/1195737636.db2.gz VSJACNXHPMINHH-INIZCTEOSA-N 1 3 375.517 0.751 10 0 GCAEHO C[C@H]1CN(C(=O)c2ccnc(N3CCN(C)CC3)c2)CC[N@H+]1CC(C)(C)O ZINC000188754969 1195737641 /nfs/dbraw/zinc/73/76/41/1195737641.db2.gz VSJACNXHPMINHH-INIZCTEOSA-N 1 3 375.517 0.751 10 0 GCAEHO CN1CCC([NH+]2CCC(NC(=O)NCCCCN3CCOCC3)CC2)CC1 ZINC000051760748 1196090325 /nfs/dbraw/zinc/09/03/25/1196090325.db2.gz GFGUGUCZVPIBPM-UHFFFAOYSA-N 1 3 381.565 0.957 10 0 GCAEHO COCCN1C[C@@H](C(=O)NCC2(N3CCCCC3)CC[NH+](C)CC2)CC1=O ZINC000172749250 1197173640 /nfs/dbraw/zinc/17/36/40/1197173640.db2.gz QGFYVRACBBWCMY-KRWDZBQOSA-N 1 3 380.533 0.548 10 0 GCAEHO CNC(=O)Cn1cc(NC(=O)NCC2(N3CCCCC3)CC[NH+](C)CC2)cn1 ZINC000176104763 1197186523 /nfs/dbraw/zinc/18/65/23/1197186523.db2.gz JSMZKVUGELVPTF-UHFFFAOYSA-N 1 3 391.520 0.701 10 0 GCAEHO C[NH+]1CCC(N2CCC(NC(=O)Cn3c(=O)[nH]c4ccccc4c3=O)CC2)CC1 ZINC000050798900 1197381130 /nfs/dbraw/zinc/38/11/30/1197381130.db2.gz NQRVJFJIFSVQJQ-UHFFFAOYSA-N 1 3 399.495 0.365 10 0 GCAEHO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)CN2CCC[C@@H]2CN2CCOCC2)C1 ZINC000075890074 1197477705 /nfs/dbraw/zinc/47/77/05/1197477705.db2.gz XCHKGPZNDNQYFW-MOPGFXCFSA-N 1 3 382.549 0.256 10 0 GCAEHO CC(C)C[N@H+]1CCO[C@@H](CNC(=O)CN2CCC[C@@H]2CN2CCOCC2)C1 ZINC000075890074 1197477707 /nfs/dbraw/zinc/47/77/07/1197477707.db2.gz XCHKGPZNDNQYFW-MOPGFXCFSA-N 1 3 382.549 0.256 10 0 GCAEHO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)CN2CCC[C@@H]2CN2CCOCC2)C1 ZINC000075890073 1197477787 /nfs/dbraw/zinc/47/77/87/1197477787.db2.gz XCHKGPZNDNQYFW-RTBURBONSA-N 1 3 382.549 0.256 10 0 GCAEHO CC(C)C[N@H+]1CCO[C@H](CNC(=O)CN2CCC[C@@H]2CN2CCOCC2)C1 ZINC000075890073 1197477789 /nfs/dbraw/zinc/47/77/89/1197477789.db2.gz XCHKGPZNDNQYFW-RTBURBONSA-N 1 3 382.549 0.256 10 0 GCAEHO CCCNC(=O)[C@@H]1CCCN(CC(=O)NC[C@H]2CN(CC(C)C)CCO2)C1 ZINC000250565603 1197484535 /nfs/dbraw/zinc/48/45/35/1197484535.db2.gz TXIOGGCWYFITTH-MSOLQXFVSA-N 1 3 382.549 0.698 10 0 GCAEHO CCCNC(=O)[C@@H]1CCCN(CC(=O)NC[C@H]2C[N@H+](CC(C)C)CCO2)C1 ZINC000250565603 1197484536 /nfs/dbraw/zinc/48/45/36/1197484536.db2.gz TXIOGGCWYFITTH-MSOLQXFVSA-N 1 3 382.549 0.698 10 0 GCAEHO CCCNC(=O)[C@@H]1CCCN(CC(=O)NC[C@H]2C[N@@H+](CC(C)C)CCO2)C1 ZINC000250565603 1197484537 /nfs/dbraw/zinc/48/45/37/1197484537.db2.gz TXIOGGCWYFITTH-MSOLQXFVSA-N 1 3 382.549 0.698 10 0 GCAEHO O=C(NC[C@@H]1CCCN(CCc2nnnn2-c2ccccc2)C1)[C@H]1CCC[NH2+]1 ZINC000261859725 1197516249 /nfs/dbraw/zinc/51/62/49/1197516249.db2.gz NAUYJPZOTIEKOJ-FUHWJXTLSA-N 1 3 383.500 0.785 10 0 GCAEHO CC(C)N1CCN(C(=O)C[C@]2(C(=O)N3CCN(C(C)C)CC3)CC[NH2+]C2)CC1 ZINC000236611397 1186282206 /nfs/dbraw/zinc/28/22/06/1186282206.db2.gz MMOKWPSDSOWXFO-OAQYLSRUSA-N 1 3 393.576 0.461 10 0 GCAEHO COCCN1CCN(C(=O)NCC2(N3CCCCC3)CC[NH+](C)CC2)CC1 ZINC000176106339 1197186503 /nfs/dbraw/zinc/18/65/03/1197186503.db2.gz LXPNTDLCGIKXAY-UHFFFAOYSA-N 1 3 381.565 0.910 10 0 GCAEHO CC(C)CN1CCO[C@H](CNC(=O)CN(C)CC[N@H+](C)C2CCN(C)CC2)C1 ZINC000177382608 1197189978 /nfs/dbraw/zinc/18/99/78/1197189978.db2.gz UMDVPCOYUPRNFV-HXUWFJFHSA-N 1 3 397.608 0.417 10 0 GCAEHO CC(C)CN1CCO[C@H](CNC(=O)CN(C)CC[N@@H+](C)C2CCN(C)CC2)C1 ZINC000177382608 1197189979 /nfs/dbraw/zinc/18/99/79/1197189979.db2.gz UMDVPCOYUPRNFV-HXUWFJFHSA-N 1 3 397.608 0.417 10 0 GCAEHO COCCN1CCC[C@@H]1CNC(=O)N1CCC(C[NH+]2CCN(C)CC2)CC1 ZINC000192181342 1197245880 /nfs/dbraw/zinc/24/58/80/1197245880.db2.gz XJJPQVSICFLRPG-LJQANCHMSA-N 1 3 381.565 0.766 10 0 GCAEHO O=C(NC[C@@H]1CCCN(CCc2nnnn2-c2ccccc2)C1)[C@@H]1CCC[NH2+]1 ZINC000261859729 1197516581 /nfs/dbraw/zinc/51/65/81/1197516581.db2.gz NAUYJPZOTIEKOJ-WMZOPIPTSA-N 1 3 383.500 0.785 10 0 GCAEHO Cc1cc(C[C@H](C)NC(=O)C(=O)N[C@@H]2CCN(C3CC[NH+](C)CC3)C2)n[nH]1 ZINC000672640204 1199295541 /nfs/dbraw/zinc/29/55/41/1199295541.db2.gz UCZKLVWXYHSKJS-DZGCQCFKSA-N 1 3 376.505 0.050 10 0 GCAEHO CCN1CCN(c2ccc(NC(=O)C(=O)NCCNc3cc[nH+]cc3)cc2)CC1 ZINC000737250254 1201724707 /nfs/dbraw/zinc/72/47/07/1201724707.db2.gz LJFAAULDABOHCM-UHFFFAOYSA-N 1 3 396.495 0.812 10 0 GCAEHO COCCN1CCC[C@H]1CNC(=O)N1CCC(C[NH+]2CCN(C)CC2)CC1 ZINC000192181337 1197245925 /nfs/dbraw/zinc/24/59/25/1197245925.db2.gz XJJPQVSICFLRPG-IBGZPJMESA-N 1 3 381.565 0.766 10 0 GCAEHO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)CN2CCCC[C@H]2CN2CCOCC2)C1 ZINC000245809880 1197432880 /nfs/dbraw/zinc/43/28/80/1197432880.db2.gz OLOLTLQIBGGZOG-PMACEKPBSA-N 1 3 396.576 0.646 10 0 GCAEHO CC(C)C[N@H+]1CCO[C@@H](CNC(=O)CN2CCCC[C@H]2CN2CCOCC2)C1 ZINC000245809880 1197432882 /nfs/dbraw/zinc/43/28/82/1197432882.db2.gz OLOLTLQIBGGZOG-PMACEKPBSA-N 1 3 396.576 0.646 10 0 GCAEHO COCCN1CCC[C@@H]1CNC(=O)N1CCN(C[C@H]2CCCC[N@@H+]2C)CC1 ZINC000247646802 1197476942 /nfs/dbraw/zinc/47/69/42/1197476942.db2.gz VKPWKVIEFTYQFO-RTBURBONSA-N 1 3 381.565 0.909 10 0 GCAEHO COCCN1CCC[C@@H]1CNC(=O)N1CCN(C[C@H]2CCCC[N@H+]2C)CC1 ZINC000247646802 1197476943 /nfs/dbraw/zinc/47/69/43/1197476943.db2.gz VKPWKVIEFTYQFO-RTBURBONSA-N 1 3 381.565 0.909 10 0 GCAEHO O=C(NC[C@H]1CCCN(CCc2nnnn2-c2ccccc2)C1)[C@@H]1CCC[NH2+]1 ZINC000261859723 1197516571 /nfs/dbraw/zinc/51/65/71/1197516571.db2.gz NAUYJPZOTIEKOJ-AEFFLSMTSA-N 1 3 383.500 0.785 10 0 GCAEHO COC1CCN(C(C)(C)CNC(=O)C(=O)Nc2cnn(CC[NH+](C)C)c2)CC1 ZINC000676094316 1200487320 /nfs/dbraw/zinc/48/73/20/1200487320.db2.gz HVUZQJSHMSTTTL-UHFFFAOYSA-N 1 3 394.520 0.389 10 0 GCAEHO CN(CCN1CCOCC1)C(=O)NCC1(N2CCCCC2)CC[NH+](C)CC1 ZINC000176105819 1197186371 /nfs/dbraw/zinc/18/63/71/1197186371.db2.gz AHFYKCHCBNFCSQ-UHFFFAOYSA-N 1 3 381.565 0.910 10 0 GCAEHO CC(C)CN1CCO[C@@H](CNC(=O)CN(C)CC[N@H+](C)C2CCN(C)CC2)C1 ZINC000177382625 1197189837 /nfs/dbraw/zinc/18/98/37/1197189837.db2.gz UMDVPCOYUPRNFV-FQEVSTJZSA-N 1 3 397.608 0.417 10 0 GCAEHO CC(C)CN1CCO[C@@H](CNC(=O)CN(C)CC[N@@H+](C)C2CCN(C)CC2)C1 ZINC000177382625 1197189841 /nfs/dbraw/zinc/18/98/41/1197189841.db2.gz UMDVPCOYUPRNFV-FQEVSTJZSA-N 1 3 397.608 0.417 10 0 GCAEHO O=C(NC[C@H]1CCCN(CCc2nnnn2-c2ccccc2)C1)[C@H]1CCC[NH2+]1 ZINC000261859726 1197516418 /nfs/dbraw/zinc/51/64/18/1197516418.db2.gz NAUYJPZOTIEKOJ-SJLPKXTDSA-N 1 3 383.500 0.785 10 0 GCAEHO O=C(NC1CC[NH+]([C@@H]2CCCC[C@H]2O)CC1)C(=O)N1CCN2CCC[C@H]2C1 ZINC000673585735 1199832860 /nfs/dbraw/zinc/83/28/60/1199832860.db2.gz DQGPCZQXZPCTQH-RCCFBDPRSA-N 1 3 378.517 0.177 10 0 GCAEHO CCN1CC[NH+](C[C@H](C)CNC(=O)C(=O)NCCN2CC=C(C)CC2)CC1 ZINC000583922461 1186962535 /nfs/dbraw/zinc/96/25/35/1186962535.db2.gz SXZFLZHUYPKAPQ-GOSISDBHSA-N 1 3 379.549 0.144 10 0 GCAEHO CC[N@@H+]1CCC[C@@H]1CN(CCN(C)C)C(=O)C(=O)Nc1ncn(C(C)(C)C)n1 ZINC000439226225 1195298859 /nfs/dbraw/zinc/29/88/59/1195298859.db2.gz WBAFPRWFBPXASU-OAHLLOKOSA-N 1 3 393.536 0.846 10 0 GCAEHO CC[N@H+]1CCC[C@@H]1CN(CCN(C)C)C(=O)C(=O)Nc1ncn(C(C)(C)C)n1 ZINC000439226225 1195298863 /nfs/dbraw/zinc/29/88/63/1195298863.db2.gz WBAFPRWFBPXASU-OAHLLOKOSA-N 1 3 393.536 0.846 10 0 GCAEHO CCN1CC[C@H]2OCCN(C(=O)[C@H]3CC(=O)N(C[C@H]4CCC[N@@H+]4CC)C3)[C@H]2C1 ZINC000329536109 1196203599 /nfs/dbraw/zinc/20/35/99/1196203599.db2.gz LUGBFUHIZOQELU-ZSYWTGECSA-N 1 3 392.544 0.641 10 0 GCAEHO CCN1CC[C@H]2OCCN(C(=O)[C@H]3CC(=O)N(C[C@H]4CCC[N@H+]4CC)C3)[C@H]2C1 ZINC000329536109 1196203602 /nfs/dbraw/zinc/20/36/02/1196203602.db2.gz LUGBFUHIZOQELU-ZSYWTGECSA-N 1 3 392.544 0.641 10 0 GCAEHO C[C@@H](CNC(=O)N1CCN(C[C@H]2CCCC[N@@H+]2C)CC1)CN1CCN(C)CC1 ZINC000175790645 1197185916 /nfs/dbraw/zinc/18/59/16/1197185916.db2.gz VBSOCWSKJLMBQA-VQTJNVASSA-N 1 3 394.608 0.681 10 0 GCAEHO C[C@@H](CNC(=O)N1CCN(C[C@H]2CCCC[N@H+]2C)CC1)CN1CCN(C)CC1 ZINC000175790645 1197185917 /nfs/dbraw/zinc/18/59/17/1197185917.db2.gz VBSOCWSKJLMBQA-VQTJNVASSA-N 1 3 394.608 0.681 10 0 GCAEHO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)CN2CCCC[C@H]2CN2CCOCC2)C1 ZINC000245809888 1197432711 /nfs/dbraw/zinc/43/27/11/1197432711.db2.gz OLOLTLQIBGGZOG-VQTJNVASSA-N 1 3 396.576 0.646 10 0 GCAEHO CC(C)C[N@H+]1CCO[C@H](CNC(=O)CN2CCCC[C@H]2CN2CCOCC2)C1 ZINC000245809888 1197432713 /nfs/dbraw/zinc/43/27/13/1197432713.db2.gz OLOLTLQIBGGZOG-VQTJNVASSA-N 1 3 396.576 0.646 10 0 GCAEHO CN(C)C[C@H](Cc1ccccc1)NC(=O)C(=O)Nc1ccn(CC[NH+](C)C)n1 ZINC000151811025 1187032258 /nfs/dbraw/zinc/03/22/58/1187032258.db2.gz HNRQJEHJJWAEMB-KRWDZBQOSA-N 1 3 386.500 0.672 10 0 GCAEHO CCN1CC[C@H]2OCCN(C(=O)[C@H]3CC(=O)N(C[C@@H]4CCC[N@@H+]4CC)C3)[C@H]2C1 ZINC000329536105 1196203811 /nfs/dbraw/zinc/20/38/11/1196203811.db2.gz LUGBFUHIZOQELU-CADBVGFASA-N 1 3 392.544 0.641 10 0 GCAEHO CCN1CC[C@H]2OCCN(C(=O)[C@H]3CC(=O)N(C[C@@H]4CCC[N@H+]4CC)C3)[C@H]2C1 ZINC000329536105 1196203815 /nfs/dbraw/zinc/20/38/15/1196203815.db2.gz LUGBFUHIZOQELU-CADBVGFASA-N 1 3 392.544 0.641 10 0 GCAEHO CC(=O)N(C)c1cccc(NC(=O)C(=O)N(CCN(C)C)CC[NH+](C)C)c1 ZINC000525882417 1196720688 /nfs/dbraw/zinc/72/06/88/1196720688.db2.gz LXUIHDYVXVYFKY-UHFFFAOYSA-N 1 3 377.489 0.560 10 0 GCAEHO CC(=O)N(C)c1ccccc1NC(=O)C(=O)N(CCN(C)C)CC[NH+](C)C ZINC000526131725 1196744007 /nfs/dbraw/zinc/74/40/07/1196744007.db2.gz VYCNEPFHOOVXMG-UHFFFAOYSA-N 1 3 377.489 0.560 10 0 GCAEHO C[C@@H](CNC(=O)N1CCN(C[C@@H]2CCCC[N@@H+]2C)CC1)CN1CCN(C)CC1 ZINC000175790604 1197185882 /nfs/dbraw/zinc/18/58/82/1197185882.db2.gz VBSOCWSKJLMBQA-PMACEKPBSA-N 1 3 394.608 0.681 10 0 GCAEHO C[C@@H](CNC(=O)N1CCN(C[C@@H]2CCCC[N@H+]2C)CC1)CN1CCN(C)CC1 ZINC000175790604 1197185883 /nfs/dbraw/zinc/18/58/83/1197185883.db2.gz VBSOCWSKJLMBQA-PMACEKPBSA-N 1 3 394.608 0.681 10 0 GCAEHO CN(C)CCN(CC[NH+](C)C)C(=O)C(=O)Nc1ccc(N2CCC2=O)cc1 ZINC000583003248 1186745803 /nfs/dbraw/zinc/74/58/03/1186745803.db2.gz CYLRGAAOXZSTPY-UHFFFAOYSA-N 1 3 375.473 0.314 10 0 GCAEHO CN(C)CCN(CC[NH+](C)C)C(=O)C(=O)Nc1cccc(N2CCOCC2)c1 ZINC000526131801 1196744015 /nfs/dbraw/zinc/74/40/15/1196744015.db2.gz MDUUFLXHKCVCTJ-UHFFFAOYSA-N 1 3 391.516 0.414 10 0 GCAEHO COCCN1C[C@H](C(=O)NCC2(N3CCCCC3)CC[NH+](C)CC2)CC1=O ZINC000172749246 1197174044 /nfs/dbraw/zinc/17/40/44/1197174044.db2.gz QGFYVRACBBWCMY-QGZVFWFLSA-N 1 3 380.533 0.548 10 0 GCAEHO O=C(NC1CC[NH+]([C@@H]2CCCC[C@@H]2O)CC1)C(=O)N1CCN2CCC[C@@H]2C1 ZINC000673585733 1199832487 /nfs/dbraw/zinc/83/24/87/1199832487.db2.gz DQGPCZQXZPCTQH-KURKYZTESA-N 1 3 378.517 0.177 10 0 GCAEHO CN(C)CCN(Cc1ccccn1)C(=O)C(=O)Nc1cnn(CC[NH+](C)C)c1 ZINC000676094788 1200485948 /nfs/dbraw/zinc/48/59/48/1200485948.db2.gz QXQUDUNUPZECNT-UHFFFAOYSA-N 1 3 387.488 0.369 10 0 GCAEHO CC(=O)N1CCN(Cc2ccc(NC[C@H](O)C[NH+]3CCN(C)CC3)cc2)CC1 ZINC000563010545 1186128186 /nfs/dbraw/zinc/12/81/86/1186128186.db2.gz INCFPKYOCSXUNU-NRFANRHFSA-N 1 3 389.544 0.371 10 0 GCAEHO CN(C)CC[NH+]1CCC(CNC(=O)c2ccnc(N3CCN(C)CC3)c2)CC1 ZINC000114380578 1196097601 /nfs/dbraw/zinc/09/76/01/1196097601.db2.gz WHEICMLCAMZXFE-UHFFFAOYSA-N 1 3 388.560 0.837 10 0 GCAEHO CN1CCN(c2cc(C(=O)NCC3CCN(CC[NH+](C)C)CC3)ccn2)CC1 ZINC000114380578 1196097605 /nfs/dbraw/zinc/09/76/05/1196097605.db2.gz WHEICMLCAMZXFE-UHFFFAOYSA-N 1 3 388.560 0.837 10 0 GCAEHO C[NH+]1CCC(CNC(=O)[C@@H]2CC(=O)N(c3cn[nH]c3)C2)(N2CCCCC2)CC1 ZINC000178290511 1197193507 /nfs/dbraw/zinc/19/35/07/1197193507.db2.gz IAXRVAZRDOCTTF-MRXNPFEDSA-N 1 3 388.516 0.829 10 0 GCAEHO COCCN1CCC[C@@H]1CNC(=O)N1CCN(C[C@@H]2CCCC[N@@H+]2C)CC1 ZINC000247646794 1197476926 /nfs/dbraw/zinc/47/69/26/1197476926.db2.gz VKPWKVIEFTYQFO-MOPGFXCFSA-N 1 3 381.565 0.909 10 0 GCAEHO COCCN1CCC[C@@H]1CNC(=O)N1CCN(C[C@@H]2CCCC[N@H+]2C)CC1 ZINC000247646794 1197476928 /nfs/dbraw/zinc/47/69/28/1197476928.db2.gz VKPWKVIEFTYQFO-MOPGFXCFSA-N 1 3 381.565 0.909 10 0 GCAEHO O=C(NC1CC[NH+]([C@@H]2CCCC[C@H]2O)CC1)C(=O)N1CCN2CCC[C@@H]2C1 ZINC000673585734 1199832452 /nfs/dbraw/zinc/83/24/52/1199832452.db2.gz DQGPCZQXZPCTQH-KZNAEPCWSA-N 1 3 378.517 0.177 10 0 GCAEHO CCN(CC)CC(=O)N1CCN(C(=O)Nc2cnn(CC[NH+](C)C)c2)CC1 ZINC000673868169 1199966662 /nfs/dbraw/zinc/96/66/62/1199966662.db2.gz YDYPINAMACJXKT-UHFFFAOYSA-N 1 3 379.509 0.463 10 0 GCAEHO C[NH+](C)CCn1cc(NC(=O)N2CCN(C(=O)CN3CCCC3)CC2)cn1 ZINC000747556117 1205623354 /nfs/dbraw/zinc/62/33/54/1205623354.db2.gz NRIPCXVMUUPNRT-UHFFFAOYSA-N 1 3 377.493 0.217 10 0 GCAEHO CN(C)C[C@@H](Cc1ccccc1)NC(=O)C(=O)Nc1ccn(CC[NH+](C)C)n1 ZINC000151811097 1187032333 /nfs/dbraw/zinc/03/23/33/1187032333.db2.gz HNRQJEHJJWAEMB-QGZVFWFLSA-N 1 3 386.500 0.672 10 0 GCAEHO CC[C@H](CO)[NH+]1CCN(CC(=O)NCC2(N3CCOCC3)CCCCC2)CC1 ZINC000174130120 1197179893 /nfs/dbraw/zinc/17/98/93/1197179893.db2.gz FYUNKDGRBPTCJZ-LJQANCHMSA-N 1 3 396.576 0.526 10 0 GCAEHO CC[C@@H](CO)[NH+]1CCN(CC(=O)NCC2(N3CCOCC3)CCCCC2)CC1 ZINC000174130108 1197180106 /nfs/dbraw/zinc/18/01/06/1197180106.db2.gz FYUNKDGRBPTCJZ-IBGZPJMESA-N 1 3 396.576 0.526 10 0 GCAEHO Cc1cc(C[C@@H](C)NC(=O)C(=O)N[C@H]2CCN(C3CC[NH+](C)CC3)C2)n[nH]1 ZINC000672640207 1199296045 /nfs/dbraw/zinc/29/60/45/1199296045.db2.gz UCZKLVWXYHSKJS-HIFRSBDPSA-N 1 3 376.505 0.050 10 0 GCAEHO CN(C)C(=O)[C@H]1CCCN1CCCNC(=O)Nc1cnn(CC[NH+](C)C)c1 ZINC000673867327 1199965797 /nfs/dbraw/zinc/96/57/97/1199965797.db2.gz LRSRSGRQQLPBFS-MRXNPFEDSA-N 1 3 379.509 0.509 10 0 GCAEHO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)CNC(C)(C)C(=O)NCC(C)(C)C)C1 ZINC000155563312 1186820519 /nfs/dbraw/zinc/82/05/19/1186820519.db2.gz ICMBKIZXSXZZBN-MRXNPFEDSA-N 1 3 384.565 0.990 10 0 GCAEHO CC(C)C[N@H+]1CCO[C@H](CNC(=O)CNC(C)(C)C(=O)NCC(C)(C)C)C1 ZINC000155563312 1186820525 /nfs/dbraw/zinc/82/05/25/1186820525.db2.gz ICMBKIZXSXZZBN-MRXNPFEDSA-N 1 3 384.565 0.990 10 0 GCAEHO CC[N@@H+]1CCC[C@@H]1CN1C[C@@H](C(=O)NC[C@@H]2CCCN2CCOC)CC1=O ZINC000246465589 1197470976 /nfs/dbraw/zinc/47/09/76/1197470976.db2.gz PXYQLKYOYRHRBH-OKZBNKHCSA-N 1 3 380.533 0.546 10 0 GCAEHO CC[N@H+]1CCC[C@@H]1CN1C[C@@H](C(=O)NC[C@@H]2CCCN2CCOC)CC1=O ZINC000246465589 1197470977 /nfs/dbraw/zinc/47/09/77/1197470977.db2.gz PXYQLKYOYRHRBH-OKZBNKHCSA-N 1 3 380.533 0.546 10 0 GCAEHO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)CN2CCC[C@H]2CN2CCOCC2)C1 ZINC000247698269 1197477625 /nfs/dbraw/zinc/47/76/25/1197477625.db2.gz XCHKGPZNDNQYFW-OALUTQOASA-N 1 3 382.549 0.256 10 0 GCAEHO CC(C)C[N@H+]1CCO[C@@H](CNC(=O)CN2CCC[C@H]2CN2CCOCC2)C1 ZINC000247698269 1197477626 /nfs/dbraw/zinc/47/76/26/1197477626.db2.gz XCHKGPZNDNQYFW-OALUTQOASA-N 1 3 382.549 0.256 10 0 GCAEHO CCCNC(=O)[C@H]1CCCN(CC(=O)NC[C@H]2CN(CC(C)C)CCO2)C1 ZINC000250565607 1197484606 /nfs/dbraw/zinc/48/46/06/1197484606.db2.gz TXIOGGCWYFITTH-ROUUACIJSA-N 1 3 382.549 0.698 10 0 GCAEHO CCCNC(=O)[C@H]1CCCN(CC(=O)NC[C@H]2C[N@H+](CC(C)C)CCO2)C1 ZINC000250565607 1197484608 /nfs/dbraw/zinc/48/46/08/1197484608.db2.gz TXIOGGCWYFITTH-ROUUACIJSA-N 1 3 382.549 0.698 10 0 GCAEHO CCCNC(=O)[C@H]1CCCN(CC(=O)NC[C@H]2C[N@@H+](CC(C)C)CCO2)C1 ZINC000250565607 1197484609 /nfs/dbraw/zinc/48/46/09/1197484609.db2.gz TXIOGGCWYFITTH-ROUUACIJSA-N 1 3 382.549 0.698 10 0 GCAEHO O=C(NC1CC[NH+]([C@@H]2CCCC[C@@H]2O)CC1)C(=O)N1CCN2CCC[C@H]2C1 ZINC000673585732 1199832783 /nfs/dbraw/zinc/83/27/83/1199832783.db2.gz DQGPCZQXZPCTQH-KSZLIROESA-N 1 3 378.517 0.177 10 0 GCAEHO CCN1CCN(c2cccc(NC(=O)C(=O)NCCNc3cc[nH+]cc3)c2)CC1 ZINC000473359078 1192876066 /nfs/dbraw/zinc/87/60/66/1192876066.db2.gz ATRIWYBAPZKOHW-UHFFFAOYSA-N 1 3 396.495 0.812 10 0 GCAEHO CC(=O)N1CCN(Cc2ccc(NC[C@@H](O)C[NH+]3CCN(C)CC3)cc2)CC1 ZINC000563010546 1186128401 /nfs/dbraw/zinc/12/84/01/1186128401.db2.gz INCFPKYOCSXUNU-OAQYLSRUSA-N 1 3 389.544 0.371 10 0 GCAEHO Cn1cnc2c1c(=O)n(CCCN1CCC(C[NH+]3CCCC3)CC1)c(=O)n2C ZINC000171671603 1197157242 /nfs/dbraw/zinc/15/72/42/1197157242.db2.gz NAGOQHKWSYVYSC-UHFFFAOYSA-N 1 3 388.516 0.632 10 0 GCAEHO C[NH+]1CCC(CNC(=O)[C@H]2CC(=O)N(c3cn[nH]c3)C2)(N2CCCCC2)CC1 ZINC000178290526 1197193947 /nfs/dbraw/zinc/19/39/47/1197193947.db2.gz IAXRVAZRDOCTTF-INIZCTEOSA-N 1 3 388.516 0.829 10 0 GCAEHO CCCNC(=O)[C@@H]1CCCN(CC(=O)NC[C@@H]2C[N@H+](CC(C)C)CCO2)C1 ZINC000050999608 1197381828 /nfs/dbraw/zinc/38/18/28/1197381828.db2.gz TXIOGGCWYFITTH-QZTJIDSGSA-N 1 3 382.549 0.698 10 0 GCAEHO CCCNC(=O)[C@@H]1CCCN(CC(=O)NC[C@@H]2C[N@@H+](CC(C)C)CCO2)C1 ZINC000050999608 1197381831 /nfs/dbraw/zinc/38/18/31/1197381831.db2.gz TXIOGGCWYFITTH-QZTJIDSGSA-N 1 3 382.549 0.698 10 0 GCAEHO CC(C)N1CCN(C(=O)C[C@@]2(C(=O)N3CCN(C(C)C)CC3)CC[NH2+]C2)CC1 ZINC000236611372 1186282094 /nfs/dbraw/zinc/28/20/94/1186282094.db2.gz MMOKWPSDSOWXFO-NRFANRHFSA-N 1 3 393.576 0.461 10 0 GCAEHO C[C@@H]1CN(C(=O)c2ccnc(N3CCN(C)CC3)c2)CC[N@@H+]1CC(C)(C)O ZINC000188754946 1195737916 /nfs/dbraw/zinc/73/79/16/1195737916.db2.gz VSJACNXHPMINHH-MRXNPFEDSA-N 1 3 375.517 0.751 10 0 GCAEHO C[C@@H]1CN(C(=O)c2ccnc(N3CCN(C)CC3)c2)CC[N@H+]1CC(C)(C)O ZINC000188754946 1195737919 /nfs/dbraw/zinc/73/79/19/1195737919.db2.gz VSJACNXHPMINHH-MRXNPFEDSA-N 1 3 375.517 0.751 10 0 GCAEHO C[NH+]1CCC(N2CCC(NC(=O)[C@](C)(O)Cn3ccccc3=O)CC2)CC1 ZINC000548388458 1186038525 /nfs/dbraw/zinc/03/85/25/1186038525.db2.gz OBWXKQKZJMLBTL-HXUWFJFHSA-N 1 3 376.501 0.274 10 0 GCAEHO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)CNC(C)(C)C(=O)NCC(C)(C)C)C1 ZINC000155563425 1186820546 /nfs/dbraw/zinc/82/05/46/1186820546.db2.gz ICMBKIZXSXZZBN-INIZCTEOSA-N 1 3 384.565 0.990 10 0 GCAEHO CC(C)C[N@H+]1CCO[C@@H](CNC(=O)CNC(C)(C)C(=O)NCC(C)(C)C)C1 ZINC000155563425 1186820553 /nfs/dbraw/zinc/82/05/53/1186820553.db2.gz ICMBKIZXSXZZBN-INIZCTEOSA-N 1 3 384.565 0.990 10 0 GCAEHO CCN1CC[C@H]2OCCN(C(=O)[C@@H]3CC(=O)N(C[C@H]4CCC[N@@H+]4CC)C3)[C@H]2C1 ZINC000329536103 1196203582 /nfs/dbraw/zinc/20/35/82/1196203582.db2.gz LUGBFUHIZOQELU-AKHDSKFASA-N 1 3 392.544 0.641 10 0 GCAEHO CCN1CC[C@H]2OCCN(C(=O)[C@@H]3CC(=O)N(C[C@H]4CCC[N@H+]4CC)C3)[C@H]2C1 ZINC000329536103 1196203585 /nfs/dbraw/zinc/20/35/85/1196203585.db2.gz LUGBFUHIZOQELU-AKHDSKFASA-N 1 3 392.544 0.641 10 0 GCAEHO C[C@H](CNC(=O)N1CCN(C[C@@H]2CCCC[N@@H+]2C)CC1)CN1CCN(C)CC1 ZINC000175790625 1197185860 /nfs/dbraw/zinc/18/58/60/1197185860.db2.gz VBSOCWSKJLMBQA-UXHICEINSA-N 1 3 394.608 0.681 10 0 GCAEHO C[C@H](CNC(=O)N1CCN(C[C@@H]2CCCC[N@H+]2C)CC1)CN1CCN(C)CC1 ZINC000175790625 1197185861 /nfs/dbraw/zinc/18/58/61/1197185861.db2.gz VBSOCWSKJLMBQA-UXHICEINSA-N 1 3 394.608 0.681 10 0 GCAEHO CCCNC(=O)[C@H]1CCCN(CC(=O)NC[C@@H]2C[N@H+](CC(C)C)CCO2)C1 ZINC000050999612 1197381729 /nfs/dbraw/zinc/38/17/29/1197381729.db2.gz TXIOGGCWYFITTH-ZWKOTPCHSA-N 1 3 382.549 0.698 10 0 GCAEHO CCCNC(=O)[C@H]1CCCN(CC(=O)NC[C@@H]2C[N@@H+](CC(C)C)CCO2)C1 ZINC000050999612 1197381731 /nfs/dbraw/zinc/38/17/31/1197381731.db2.gz TXIOGGCWYFITTH-ZWKOTPCHSA-N 1 3 382.549 0.698 10 0 GCAEHO C[NH+]1CCC(N2CCC(NC(=O)[C@@](C)(O)Cn3ccccc3=O)CC2)CC1 ZINC000548388456 1186038632 /nfs/dbraw/zinc/03/86/32/1186038632.db2.gz OBWXKQKZJMLBTL-FQEVSTJZSA-N 1 3 376.501 0.274 10 0 GCAEHO CCN1CC[NH+](C[C@@H](C)CNC(=O)C(=O)NCCN2CC=C(C)CC2)CC1 ZINC000583922462 1186962602 /nfs/dbraw/zinc/96/26/02/1186962602.db2.gz SXZFLZHUYPKAPQ-SFHVURJKSA-N 1 3 379.549 0.144 10 0 GCAEHO CCN1CC[C@H]2OCCN(C(=O)[C@@H]3CC(=O)N(C[C@@H]4CCC[N@@H+]4CC)C3)[C@H]2C1 ZINC000329536107 1196203667 /nfs/dbraw/zinc/20/36/67/1196203667.db2.gz LUGBFUHIZOQELU-YDZRNGNQSA-N 1 3 392.544 0.641 10 0 GCAEHO CCN1CC[C@H]2OCCN(C(=O)[C@@H]3CC(=O)N(C[C@@H]4CCC[N@H+]4CC)C3)[C@H]2C1 ZINC000329536107 1196203669 /nfs/dbraw/zinc/20/36/69/1196203669.db2.gz LUGBFUHIZOQELU-YDZRNGNQSA-N 1 3 392.544 0.641 10 0 GCAEHO CC[N@@H+]1CCC[C@@H]1CN1C[C@H](C(=O)NC[C@H]2CCCN2CCOC)CC1=O ZINC000246465579 1197470951 /nfs/dbraw/zinc/47/09/51/1197470951.db2.gz PXYQLKYOYRHRBH-KZNAEPCWSA-N 1 3 380.533 0.546 10 0 GCAEHO CC[N@H+]1CCC[C@@H]1CN1C[C@H](C(=O)NC[C@H]2CCCN2CCOC)CC1=O ZINC000246465579 1197470952 /nfs/dbraw/zinc/47/09/52/1197470952.db2.gz PXYQLKYOYRHRBH-KZNAEPCWSA-N 1 3 380.533 0.546 10 0 GCAEHO CC[N@@H+]1CCC[C@@H]1CN1C[C@@H](C(=O)NC[C@H]2CCCN2CCOC)CC1=O ZINC000246465599 1197471566 /nfs/dbraw/zinc/47/15/66/1197471566.db2.gz PXYQLKYOYRHRBH-RCCFBDPRSA-N 1 3 380.533 0.546 10 0 GCAEHO CC[N@H+]1CCC[C@@H]1CN1C[C@@H](C(=O)NC[C@H]2CCCN2CCOC)CC1=O ZINC000246465599 1197471571 /nfs/dbraw/zinc/47/15/71/1197471571.db2.gz PXYQLKYOYRHRBH-RCCFBDPRSA-N 1 3 380.533 0.546 10 0 GCAEHO CN(C)C1(CNC(=O)C(=O)Nc2cnn(CC[NH+](C)C)c2)Cc2ccccc2C1 ZINC000676097996 1200488855 /nfs/dbraw/zinc/48/88/55/1200488855.db2.gz ZIUDJVFVFLTNQK-UHFFFAOYSA-N 1 3 398.511 0.599 10 0 GCAEHO