smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)[O-] ZINC000001539773 201359269 /nfs/dbraw/zinc/35/92/69/201359269.db2.gz QNNPFCCRZUGEKE-NSHDSACASA-N -1 1 336.348 -2.010 10 0 EAAEMM [NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)[O-] ZINC000002560997 374247665 /nfs/dbraw/zinc/24/76/65/374247665.db2.gz XIKYNVKEUINBGL-IUCAKERBSA-N -1 1 341.324 -2.170 10 0 EAAEMM O=C([O-])C[NH2+]Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=S)[n-]c1=O ZINC000003645173 685175984 /nfs/dbraw/zinc/17/59/84/685175984.db2.gz VKLFQTYNHLDMDP-MYQHRXMXSA-N -1 1 347.349 -2.308 10 0 EAAEMM N[C@@H](CO)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000003925647 210094374 /nfs/dbraw/zinc/09/43/74/210094374.db2.gz BYIROAKULFFTEK-CIUDSAMLSA-N -1 1 348.356 -3.036 10 0 EAAEMM CC(C)N(CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-])C(C)C ZINC000004172321 374544324 /nfs/dbraw/zinc/54/43/24/374544324.db2.gz CUEHNLMLFJFMER-FOUMNBMASA-N -1 1 337.369 -1.823 10 0 EAAEMM CCCn1c2c(nc(N)[n-]c2=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O ZINC000004770552 685459860 /nfs/dbraw/zinc/45/98/60/685459860.db2.gz PSAJQOYVXUWDJK-IOSLPCCCSA-N -1 1 341.324 -2.510 10 0 EAAEMM Cn1c2c(nc(N)[n-]c2=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=S ZINC000004770642 210273862 /nfs/dbraw/zinc/27/38/62/210273862.db2.gz RYCBQZRMWCNRMH-UUOKFMHZSA-N -1 1 329.338 -2.014 10 0 EAAEMM CCC1(CC)C(=O)[N-]C(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O ZINC000005819444 685121255 /nfs/dbraw/zinc/12/12/55/685121255.db2.gz ALDUFTZQPLCBID-HOTMZDKISA-N -1 1 346.336 -2.329 10 0 EAAEMM Nc1[nH+]cnc2c1ccn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000013523828 201365862 /nfs/dbraw/zinc/36/58/62/201365862.db2.gz OBKZXEICLJXEAO-KCGFPETGSA-N -1 1 346.236 -1.258 10 0 in-vitro EAAEMM COC(=O)[C@H]([N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)C(C)C ZINC000014017918 686417697 /nfs/dbraw/zinc/41/76/97/686417697.db2.gz QVJNHLIZCPABLS-SECBINFHSA-N -1 1 333.366 -1.440 10 0 EAAEMM O=C([O-])CN1CC[NH+](CC(=O)[O-])CCNCC[N@H+](CC(=O)[O-])CC1 ZINC000022443683 304067790 /nfs/dbraw/zinc/06/77/90/304067790.db2.gz HHLZCENAOIROSL-UHFFFAOYSA-N -1 1 346.384 -2.251 10 0 EAAEMM O=C([O-])CN1CC[NH+](CC(=O)[O-])CCNCC[N@@H+](CC(=O)[O-])CC1 ZINC000022443683 304067788 /nfs/dbraw/zinc/06/77/88/304067788.db2.gz HHLZCENAOIROSL-UHFFFAOYSA-N -1 1 346.384 -2.251 10 0 EAAEMM CCOC(=O)CNC(=O)CSc1nc(CC(N)=O)cc(=O)[n-]1 ZINC000022628343 685045247 /nfs/dbraw/zinc/04/52/47/685045247.db2.gz XZLVRXKUZNRYDO-UHFFFAOYSA-N -1 1 328.350 -1.431 10 0 EAAEMM Cc1cn([C@@H]2C[C@@H]([NH3+])[C@@H](COCP(=O)([O-])[O-])O2)c(=O)[nH]c1=O ZINC000026506296 202144963 /nfs/dbraw/zinc/14/49/63/202144963.db2.gz IYEDSAYFOCCQOH-HLTSFMKQSA-N -1 1 335.253 -1.388 10 0 EAAEMM Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[P@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000028477381 685772715 /nfs/dbraw/zinc/77/27/15/685772715.db2.gz HJRLCFFVPFGCEY-KQYNXXCUSA-N -1 1 331.225 -1.795 10 0 EAAEMM Nc1nc2c(ncn2CO[C@H](CO)CC[P@](=O)([O-])O)c(=O)[nH]1 ZINC000028768578 685200077 /nfs/dbraw/zinc/20/00/77/685200077.db2.gz QVNXYSKNFUJRMI-LURJTMIESA-N -1 1 333.241 -1.395 10 0 EAAEMM O=NN(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000031516522 685121230 /nfs/dbraw/zinc/12/12/30/685121230.db2.gz UPTXNWARCVQXTI-AYHFEMFVSA-N -1 1 346.296 -2.967 10 0 EAAEMM N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000031544045 685092232 /nfs/dbraw/zinc/09/22/32/685092232.db2.gz PPNPDKGQRFSCAC-CIUDSAMLSA-N -1 1 348.356 -3.036 10 0 EAAEMM O=C([O-])C[NH2+]Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[n-]c1=O ZINC000033754170 685413035 /nfs/dbraw/zinc/41/30/35/685413035.db2.gz VKLFQTYNHLDMDP-PNHWDRBUSA-N -1 1 347.349 -2.308 10 0 in-vitro EAAEMM NCC(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)[O-] ZINC000034005769 685792901 /nfs/dbraw/zinc/79/29/01/685792901.db2.gz MGHPRJXUGLYWAA-LURJTMIESA-N -1 1 333.301 -5.145 10 0 EAAEMM NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-] ZINC000034042657 685585716 /nfs/dbraw/zinc/58/57/16/685585716.db2.gz HXUVTXPOZRFMOY-NSHDSACASA-N -1 1 336.348 -2.010 10 0 EAAEMM N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)[O-] ZINC000034269518 685586832 /nfs/dbraw/zinc/58/68/32/685586832.db2.gz SMYXEYRYCLIPIL-ZLUOBGJFSA-N -1 1 327.453 -1.843 10 0 EAAEMM COC(=O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[n-]c1=O ZINC000034283537 685057868 /nfs/dbraw/zinc/05/78/68/685057868.db2.gz HLZXTFWTDIBXDF-PNHWDRBUSA-N -1 1 332.334 -1.767 10 0 in-vitro EAAEMM O=c1[nH]cc(S(=O)(=O)[N-]c2nc3c(s2)CNCC3)c(=O)[nH]1 ZINC000036233266 685196427 /nfs/dbraw/zinc/19/64/27/685196427.db2.gz PJWGDYTXOUAOPJ-UHFFFAOYSA-N -1 1 329.363 -1.034 10 0 EAAEMM NC(=O)CC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000036520042 685122177 /nfs/dbraw/zinc/12/21/77/685122177.db2.gz WLRYGVYQFXRJDA-DCAQKATOSA-N -1 1 340.380 -1.354 10 0 EAAEMM CCOC(C[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)OCC ZINC000036634410 685109328 /nfs/dbraw/zinc/10/93/28/685109328.db2.gz ITZHQDJVKDRMOH-UHFFFAOYSA-N -1 1 335.382 -1.239 10 0 EAAEMM Cc1c(S(=O)(=O)[N-]CCN2CCOCC2)c(=O)n(C)c(=O)n1C ZINC000036634449 685109407 /nfs/dbraw/zinc/10/94/07/685109407.db2.gz GYELRHUBZMDPSD-UHFFFAOYSA-N -1 1 346.409 -1.997 10 0 EAAEMM Cc1c(S(=O)(=O)[N-]N2CCN(C)CC2)c(=O)n(C)c(=O)n1C ZINC000036634474 685109137 /nfs/dbraw/zinc/10/91/37/685109137.db2.gz YGMPRYCBUMQSMR-UHFFFAOYSA-N -1 1 331.398 -2.167 10 0 EAAEMM O=C([O-])[C@H](Cc1cnc[nH]1)NS(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000037462335 685172400 /nfs/dbraw/zinc/17/24/00/685172400.db2.gz IANIYFCZKQXVPE-BDAKNGLRSA-N -1 1 337.379 -1.488 10 0 EAAEMM O=C([O-])[C@@H](Cc1cnc[nH]1)NS(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000037462337 685594107 /nfs/dbraw/zinc/59/41/07/685594107.db2.gz IANIYFCZKQXVPE-RKDXNWHRSA-N -1 1 337.379 -1.488 10 0 EAAEMM O=C([O-])[C@H](Cc1cnc[nH]1)NS(=O)(=O)[C@H]1CCS(=O)(=O)C1 ZINC000037462339 685594021 /nfs/dbraw/zinc/59/40/21/685594021.db2.gz IANIYFCZKQXVPE-IUCAKERBSA-N -1 1 337.379 -1.488 10 0 EAAEMM O=C([O-])[C@@H](Cc1cnc[nH]1)NS(=O)(=O)[C@H]1CCS(=O)(=O)C1 ZINC000037462341 685594253 /nfs/dbraw/zinc/59/42/53/685594253.db2.gz IANIYFCZKQXVPE-DTWKUNHWSA-N -1 1 337.379 -1.488 10 0 EAAEMM CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-]CCS(N)(=O)=O ZINC000037505204 685594340 /nfs/dbraw/zinc/59/43/40/685594340.db2.gz FPOIPAKMLNPULN-UHFFFAOYSA-N -1 1 326.356 -1.847 10 0 EAAEMM COC(=O)Cn1cc([N-]S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cn1 ZINC000038030622 213194104 /nfs/dbraw/zinc/19/41/04/213194104.db2.gz GFDXCQVMDUCIOK-SECBINFHSA-N -1 1 337.379 -1.015 10 0 EAAEMM COC(=O)Cn1cc([N-]S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cn1 ZINC000038030623 202089471 /nfs/dbraw/zinc/08/94/71/202089471.db2.gz GFDXCQVMDUCIOK-VIFPVBQESA-N -1 1 337.379 -1.015 10 0 EAAEMM O=c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(NC2CCC2)[n-]1 ZINC000038883726 686432347 /nfs/dbraw/zinc/43/23/47/686432347.db2.gz PTBRDQSOZTUSGH-QYVSTXNMSA-N -1 1 337.336 -1.305 10 0 EAAEMM C[C@@H](O)[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000039801427 375158593 /nfs/dbraw/zinc/15/85/93/375158593.db2.gz JQAWYCUUFIMTHE-WLTAIBSBSA-N -1 1 339.348 -1.672 10 0 EAAEMM [NH3+]CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000039816172 685122115 /nfs/dbraw/zinc/12/21/15/685122115.db2.gz JUBDONGMHASUCN-IUCAKERBSA-N -1 1 341.324 -2.170 10 0 EAAEMM NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000039819308 685101660 /nfs/dbraw/zinc/10/16/60/685101660.db2.gz XLFHCWHXKSFVIB-BQBZGAKWSA-N -1 1 331.329 -3.470 10 0 EAAEMM NCC(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000039819312 685122617 /nfs/dbraw/zinc/12/26/17/685122617.db2.gz XLFHCWHXKSFVIB-RQJHMYQMSA-N -1 1 331.329 -3.470 10 0 EAAEMM NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000039819317 685122831 /nfs/dbraw/zinc/12/28/31/685122831.db2.gz XLFHCWHXKSFVIB-NKWVEPMBSA-N -1 1 331.329 -3.470 10 0 EAAEMM NCC(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000039819322 685122571 /nfs/dbraw/zinc/12/25/71/685122571.db2.gz XLFHCWHXKSFVIB-RNFRBKRXSA-N -1 1 331.329 -3.470 10 0 EAAEMM CC(C)C[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)CO)C(=O)[O-] ZINC000039819519 685122699 /nfs/dbraw/zinc/12/26/99/685122699.db2.gz FIDMVVBUOCMMJG-HLTSFMKQSA-N -1 1 332.357 -2.718 10 0 EAAEMM CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)CO)C(=O)[O-] ZINC000039819528 685122793 /nfs/dbraw/zinc/12/27/93/685122793.db2.gz FIDMVVBUOCMMJG-VGMNWLOBSA-N -1 1 332.357 -2.718 10 0 EAAEMM N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)[O-] ZINC000039821686 685122664 /nfs/dbraw/zinc/12/26/64/685122664.db2.gz FHXGMDRKJHKLKW-MNOVXSKESA-N -1 1 325.321 -2.060 10 0 EAAEMM N[C@H](CO)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCC(=O)[O-] ZINC000039821689 685122719 /nfs/dbraw/zinc/12/27/19/685122719.db2.gz FHXGMDRKJHKLKW-GHMZBOCLSA-N -1 1 325.321 -2.060 10 0 EAAEMM N[C@@H](CO)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCC(=O)[O-] ZINC000039821695 685122747 /nfs/dbraw/zinc/12/27/47/685122747.db2.gz FHXGMDRKJHKLKW-WDEREUQCSA-N -1 1 325.321 -2.060 10 0 EAAEMM NC(=O)CC[C@H](N)C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000039828962 213241723 /nfs/dbraw/zinc/24/17/23/213241723.db2.gz WLRYGVYQFXRJDA-HBNTYKKESA-N -1 1 340.380 -1.354 10 0 EAAEMM C[C@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000039830299 685122579 /nfs/dbraw/zinc/12/25/79/685122579.db2.gz SLHOOKXYTYAJGQ-XVYDVKMFSA-N -1 1 341.324 -2.172 10 0 EAAEMM CC[C@H](C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000039832809 685122889 /nfs/dbraw/zinc/12/28/89/685122889.db2.gz PAXANSWUSVPFNK-IUKAMOBKSA-N -1 1 346.384 -2.330 10 0 EAAEMM CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)[O-] ZINC000039833898 375159385 /nfs/dbraw/zinc/15/93/85/375159385.db2.gz YMEXHZTVKDAKIY-GHCJXIJMSA-N -1 1 332.357 -2.718 10 0 EAAEMM O=S(=O)([N-][C@H]1CS(=O)(=O)C[C@@H]1O)[C@@H]1CCS(=O)(=O)C1 ZINC000040166355 375243288 /nfs/dbraw/zinc/24/32/88/375243288.db2.gz DXWSJAUBBYKIEW-CSMHCCOUSA-N -1 1 333.409 -2.749 10 0 EAAEMM O=S(=O)([N-][C@H]1CS(=O)(=O)C[C@@H]1O)[C@H]1CCS(=O)(=O)C1 ZINC000040166356 375243426 /nfs/dbraw/zinc/24/34/26/375243426.db2.gz DXWSJAUBBYKIEW-FXQIFTODSA-N -1 1 333.409 -2.749 10 0 EAAEMM O=S(=O)([N-][C@@H]1CS(=O)(=O)C[C@@H]1O)[C@@H]1CCS(=O)(=O)C1 ZINC000040166357 213278436 /nfs/dbraw/zinc/27/84/36/213278436.db2.gz DXWSJAUBBYKIEW-PRJMDXOYSA-N -1 1 333.409 -2.749 10 0 EAAEMM O=S(=O)([N-][C@@H]1CS(=O)(=O)C[C@@H]1O)[C@H]1CCS(=O)(=O)C1 ZINC000040166358 213278525 /nfs/dbraw/zinc/27/85/25/213278525.db2.gz DXWSJAUBBYKIEW-RNJXMRFFSA-N -1 1 333.409 -2.749 10 0 EAAEMM Cn1cc(S(=O)(=O)[N-]CCS(N)(=O)=O)c(=O)n(C)c1=O ZINC000040218751 685052966 /nfs/dbraw/zinc/05/29/66/685052966.db2.gz OXNPSFHLJUXUPE-UHFFFAOYSA-N -1 1 326.356 -3.349 10 0 EAAEMM Cn1cc(S(=O)(=O)[N-]CCCS(N)(=O)=O)c(=O)n(C)c1=O ZINC000040385645 685115368 /nfs/dbraw/zinc/11/53/68/685115368.db2.gz QFAUFPBABHBAOF-UHFFFAOYSA-N -1 1 340.383 -2.959 10 0 EAAEMM 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