smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH2+]=C(NO)c1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2[nH]cnc(=NO)c12 ZINC000005121301 210393044 /nfs/dbraw/zinc/39/30/44/210393044.db2.gz VDRNYDUPTSTUEE-FMRNTLLBSA-N 1 1 340.296 -1.852 40 0 in-vitro EAABMO [NH3+]CCCC[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[NH3+])C(=O)[O-] ZINC000005605736 374244778 /nfs/dbraw/zinc/24/47/78/374244778.db2.gz MVORZMQFXBLMHM-MNOVXSKESA-N 1 1 340.384 -1.906 40 0 in-man EAABMO COC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2S(C)(=O)=O)[N@H+]1C ZINC000012530686 374635234 /nfs/dbraw/zinc/63/52/34/374635234.db2.gz GUPQETKCZOYTOV-UMNHJUIQSA-N 1 1 333.410 -1.228 40 0 biogenic,in-vitro EAABMO COC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2S(C)(=O)=O)[N@@H+]1C ZINC000012530686 374635227 /nfs/dbraw/zinc/63/52/27/374635227.db2.gz GUPQETKCZOYTOV-UMNHJUIQSA-N 1 1 333.410 -1.228 40 0 biogenic,in-vitro EAABMO C[NH+]1CCC(NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCOCC2)CC1 ZINC000020464794 212135105 /nfs/dbraw/zinc/13/51/05/212135105.db2.gz CIHAXUDUJPXXEF-FXUDXRNXSA-N 1 1 329.441 -1.508 40 0 biogenic,in-vitro EAABMO C[NH+]1CCN([C@H]2[C@@H](CNC(=O)c3ccco3)O[C@@H](CO)[C@H]2O)CC1 ZINC000020465113 212135216 /nfs/dbraw/zinc/13/52/16/212135216.db2.gz RZQFFNLRAYSEQI-CBBWQLFWSA-N 1 1 339.392 -1.254 40 0 biogenic,in-vitro EAABMO CC(C)NC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CC[NH+](C)CC1 ZINC000020465155 212134551 /nfs/dbraw/zinc/13/45/51/212134551.db2.gz BZLXMULDMGBZFN-ZOBORPQBSA-N 1 1 330.429 -1.569 40 0 biogenic,in-vitro EAABMO COCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[N@@H+]1CCC[C@@H]1COC ZINC000020465263 212134982 /nfs/dbraw/zinc/13/49/82/212134982.db2.gz NBGYMUARIPKNAO-RKEKIRQTSA-N 1 1 332.397 -1.651 40 0 biogenic,in-vitro EAABMO O=C(NCCCN1CCOCC1)C(=O)NCCC[NH+]1CCOCC1 ZINC000033945178 202271601 /nfs/dbraw/zinc/27/16/01/202271601.db2.gz OJZBTEBTFVIKIW-UHFFFAOYSA-N 1 1 342.440 -1.337 40 0 EAABMO O=C(NCCC[NH+]1CCOCC1)C(=O)NCCN1CCOCC1 ZINC000038717978 374263165 /nfs/dbraw/zinc/26/31/65/374263165.db2.gz YOKDNAKTSKWOOY-UHFFFAOYSA-N 1 1 328.413 -1.727 40 0 EAABMO Nc1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H]([NH3+])[C@H]3SC2)n1CCO ZINC000095868171 374341256 /nfs/dbraw/zinc/34/12/56/374341256.db2.gz PIHVDRSNPCHIPK-BXKDBHETSA-O 1 1 340.385 -2.069 40 0 EAABMO [NH3+]CCCC[C@@H](NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)C[NH3+])C(=O)[O-] ZINC000097730338 374346563 /nfs/dbraw/zinc/34/65/63/374346563.db2.gz MVORZMQFXBLMHM-GHMZBOCLSA-N 1 1 340.384 -1.906 40 0 in-man EAABMO [NH3+]CCCC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C[NH3+])C(=O)[O-] ZINC000103638763 219318707 /nfs/dbraw/zinc/31/87/07/219318707.db2.gz GOIFQVQMXRRUSW-VWYCJHECSA-N 1 1 340.384 -2.000 40 0 EAABMO [NH3+]CCCC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C[NH3+])C(=O)[O-] ZINC000103638770 303375929 /nfs/dbraw/zinc/37/59/29/303375929.db2.gz GOIFQVQMXRRUSW-DCAQKATOSA-N 1 1 340.384 -2.000 40 0 EAABMO COC(=O)CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(C[NH+](C3CCC3)C2)C1=O ZINC000225382982 277061365 /nfs/dbraw/zinc/06/13/65/277061365.db2.gz ZGRGLZVMMSPPPF-NEPJUHHUSA-N 1 1 337.376 -1.430 40 0 biogenic,in-vitro EAABMO COC(=O)CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(C[NH+](C(C)C)C2)C1=O ZINC000225383406 273979538 /nfs/dbraw/zinc/97/95/38/273979538.db2.gz FLSBJAMZYYWMDR-MNOVXSKESA-N 1 1 325.365 -1.574 40 0 biogenic,in-vitro EAABMO COC(=O)CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(C[NH+](CC3CC3)C2)C1=O ZINC000225383452 273979306 /nfs/dbraw/zinc/97/93/06/273979306.db2.gz XTYGSKUNBCPVOH-NEPJUHHUSA-N 1 1 337.376 -1.572 40 0 biogenic,in-vitro EAABMO CNC(=O)[C@]1(C)CN(C(=O)CN2CC[NH+](CCO)CC2)CCO1 ZINC000257202690 244124725 /nfs/dbraw/zinc/12/47/25/244124725.db2.gz AMWPKXJOYAGRLL-HNNXBMFYSA-N 1 1 328.413 -2.040 40 0 EAABMO CNC(=O)[C@@]1(C)CN(C(=O)CN2CC[NH+](CCO)CC2)CCO1 ZINC000257202691 244123241 /nfs/dbraw/zinc/12/32/41/244123241.db2.gz AMWPKXJOYAGRLL-OAHLLOKOSA-N 1 1 328.413 -2.040 40 0 EAABMO COCC(=O)NC[C@@]1(O)CC[N@@H+](Cc2c[nH]c(=O)[nH]c2=O)C[C@@H]1O ZINC000257211897 244152581 /nfs/dbraw/zinc/15/25/81/244152581.db2.gz CAZILPDKUUKMOL-HZMBPMFUSA-N 1 1 342.352 -2.052 40 0 EAABMO C[N@H+]1CCN(C(=O)CN2CCN(CCO)CC2)C[C@H](C(N)=O)C1 ZINC000257217824 374607979 /nfs/dbraw/zinc/60/79/79/374607979.db2.gz DATUSXUSTHPALN-CYBMUJFWSA-N 1 1 327.429 -2.528 40 0 EAABMO C[N@H+]1CCN(C(=O)CN2CCN(CCO)CC2)C[C@@H](C(N)=O)C1 ZINC000257217825 244173267 /nfs/dbraw/zinc/17/32/67/244173267.db2.gz DATUSXUSTHPALN-ZDUSSCGKSA-N 1 1 327.429 -2.528 40 0 EAABMO CNC(=O)[C@@H]1CN(C(=O)CN2C(=O)NC(C)(C)C2=O)CC[N@@H+](C)C1 ZINC000257219175 414943497 /nfs/dbraw/zinc/94/34/97/414943497.db2.gz DFWRBXWFWKOQNL-JTQLQIEISA-N 1 1 339.396 -1.547 40 0 EAABMO CNC(=O)[C@H]1CN(C(=O)CN2C(=O)NC(C)(C)C2=O)CC[N@@H+](C)C1 ZINC000257219176 244176728 /nfs/dbraw/zinc/17/67/28/244176728.db2.gz DFWRBXWFWKOQNL-SNVBAGLBSA-N 1 1 339.396 -1.547 40 0 EAABMO O=C(CN1C(=O)CNC1=O)N1CC[C@](O)(C[NH+]2CCOCC2)C1 ZINC000257222668 374607862 /nfs/dbraw/zinc/60/78/62/374607862.db2.gz DUGGVXMRAOWMKW-AWEZNQCLSA-N 1 1 326.353 -2.166 40 0 EAABMO O=C(CN1C(=O)CNC1=O)N1CC[C@@](O)(C[NH+]2CCOCC2)C1 ZINC000257222669 244190464 /nfs/dbraw/zinc/19/04/64/244190464.db2.gz DUGGVXMRAOWMKW-CQSZACIVSA-N 1 1 326.353 -2.166 40 0 EAABMO COCC(=O)N[C@@H]1C[N@@H+](CC2(O)CCN(C(C)=O)CC2)C[C@H]1O ZINC000257230359 244210591 /nfs/dbraw/zinc/21/05/91/244210591.db2.gz GBYQJWOXTGLXHO-CHWSQXEVSA-N 1 1 329.397 -1.833 40 0 EAABMO Cc1nn(C)cc1S(=O)(=O)N1C[C@@H](O)[C@H](N2CC[NH+](C)CC2)C1 ZINC000257230715 244213426 /nfs/dbraw/zinc/21/34/26/244213426.db2.gz GDPNQOGNSBPTKW-CHWSQXEVSA-N 1 1 343.453 -1.290 40 0 EAABMO C[NH+]1CCN([C@@H]2CN(C(=O)CN3C(=O)CNC3=O)C[C@H]2O)CC1 ZINC000257244536 244252320 /nfs/dbraw/zinc/25/23/20/244252320.db2.gz ILUHGRPEMXJUNR-GHMZBOCLSA-N 1 1 325.369 -2.643 40 0 EAABMO Cn1cc(C[N@H+]2CC[C@@](O)(CNC(=O)c3cnccn3)[C@H](O)C2)cn1 ZINC000257244720 244253863 /nfs/dbraw/zinc/25/38/63/244253863.db2.gz IMMVVLFLQDEVMM-GDBMZVCRSA-N 1 1 346.391 -1.062 40 0 EAABMO Cn1cc(C[N@@H+]2CC[C@@](O)(CNC(=O)c3cnccn3)[C@H](O)C2)cn1 ZINC000257244720 244253860 /nfs/dbraw/zinc/25/38/60/244253860.db2.gz IMMVVLFLQDEVMM-GDBMZVCRSA-N 1 1 346.391 -1.062 40 0 EAABMO CC(=O)N1CCC(O)(C[N@H+]2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)CC1 ZINC000257246445 374609041 /nfs/dbraw/zinc/60/90/41/374609041.db2.gz IUEJUROCDULXKH-VXGBXAGGSA-N 1 1 335.426 -2.046 40 0 EAABMO C[NH+]1CCN([C@@H]2CN(S(=O)(=O)N3CCOCC3)C[C@H]2O)CC1 ZINC000257249335 282962499 /nfs/dbraw/zinc/96/24/99/282962499.db2.gz JHTZEHBQWHSHMF-CHWSQXEVSA-N 1 1 334.442 -2.144 40 0 EAABMO CNC(=O)[C@@H]1CN(C(=O)CN2CCN(CCO)CC2)CC[N@@H+](C)C1 ZINC000257253849 536398568 /nfs/dbraw/zinc/39/85/68/536398568.db2.gz KANHABLDZXLLLO-AWEZNQCLSA-N 1 1 341.456 -2.268 40 0 EAABMO CNC(=O)[C@H]1CN(C(=O)CN2CCN(CCO)CC2)CC[N@@H+](C)C1 ZINC000257253850 244274748 /nfs/dbraw/zinc/27/47/48/244274748.db2.gz KANHABLDZXLLLO-CQSZACIVSA-N 1 1 341.456 -2.268 40 0 EAABMO CNC(=O)[C@H]1CN(S(=O)(=O)N(C)C)CC[N@H+](C2CCOCC2)C1 ZINC000257258604 374608700 /nfs/dbraw/zinc/60/87/00/374608700.db2.gz KUSYOGUZBGMLOO-GFCCVEGCSA-N 1 1 348.469 -1.048 40 0 EAABMO CNC(=O)[C@@H]1CN(S(=O)(=O)N(C)C)CC[N@H+](C2CCOCC2)C1 ZINC000257258605 536398427 /nfs/dbraw/zinc/39/84/27/536398427.db2.gz KUSYOGUZBGMLOO-LBPRGKRZSA-N 1 1 348.469 -1.048 40 0 EAABMO CNC(=O)[C@H]1CN(C(C)=O)CC[N@@H+](CC(=O)N2CCOCC2)C1 ZINC000257265069 244358340 /nfs/dbraw/zinc/35/83/40/244358340.db2.gz LXFISJZQKBQRFW-CYBMUJFWSA-N 1 1 326.397 -1.629 40 0 EAABMO CNC(=O)[C@H]1CN(C(C)=O)CC[N@H+](CC(=O)N2CCOCC2)C1 ZINC000257265069 244358335 /nfs/dbraw/zinc/35/83/35/244358335.db2.gz LXFISJZQKBQRFW-CYBMUJFWSA-N 1 1 326.397 -1.629 40 0 EAABMO CNC(=O)[C@@H]1CN(C(C)=O)CC[N@@H+](CC(=O)N2CCOCC2)C1 ZINC000257265070 536398991 /nfs/dbraw/zinc/39/89/91/536398991.db2.gz LXFISJZQKBQRFW-ZDUSSCGKSA-N 1 1 326.397 -1.629 40 0 EAABMO CNC(=O)[C@@H]1CN(C(C)=O)CC[N@H+](CC(=O)N2CCOCC2)C1 ZINC000257265070 536398989 /nfs/dbraw/zinc/39/89/89/536398989.db2.gz LXFISJZQKBQRFW-ZDUSSCGKSA-N 1 1 326.397 -1.629 40 0 EAABMO CS(=O)(=O)N1CC(C(=O)N2CC[C@](O)(C[NH+]3CCOCC3)C2)C1 ZINC000257266946 244365166 /nfs/dbraw/zinc/36/51/66/244365166.db2.gz MFGNWARNYBACCN-AWEZNQCLSA-N 1 1 347.437 -1.827 40 0 EAABMO CS(=O)(=O)N1CC(C(=O)N2CC[C@@](O)(C[NH+]3CCOCC3)C2)C1 ZINC000257266947 244364640 /nfs/dbraw/zinc/36/46/40/244364640.db2.gz MFGNWARNYBACCN-CQSZACIVSA-N 1 1 347.437 -1.827 40 0 EAABMO COCC(=O)NC[C@]1(O)CC[N@@H+](CC2(O)CCOCC2)C[C@H]1O ZINC000257275436 244392670 /nfs/dbraw/zinc/39/26/70/244392670.db2.gz NPJZKTSRXXZARV-IUODEOHRSA-N 1 1 332.397 -1.912 40 0 EAABMO CS(=O)(=O)N1CC[N@@H+](CC2(O)CCOCC2)C[C@@H](C(N)=O)C1 ZINC000257283428 374610065 /nfs/dbraw/zinc/61/00/65/374610065.db2.gz OYHBFUHAMRKOKV-LLVKDONJSA-N 1 1 335.426 -1.793 40 0 EAABMO CS(=O)(=O)N1CC[N@@H+](CC2(O)CCOCC2)C[C@H](C(N)=O)C1 ZINC000257283429 374609476 /nfs/dbraw/zinc/60/94/76/374609476.db2.gz OYHBFUHAMRKOKV-NSHDSACASA-N 1 1 335.426 -1.793 40 0 EAABMO Cc1ccc(=O)n(CC(=O)N2CC[C@](O)(C[NH+]3CCOCC3)C2)n1 ZINC000257311536 374610269 /nfs/dbraw/zinc/61/02/69/374610269.db2.gz UJYQCWGTWFRSEZ-INIZCTEOSA-N 1 1 336.392 -1.153 40 0 EAABMO Cc1ccc(=O)n(CC(=O)N2CC[C@@](O)(C[NH+]3CCOCC3)C2)n1 ZINC000257311537 374608790 /nfs/dbraw/zinc/60/87/90/374608790.db2.gz UJYQCWGTWFRSEZ-MRXNPFEDSA-N 1 1 336.392 -1.153 40 0 EAABMO CS(=O)(=O)NCC(=O)N[C@@H]1CCC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000257316824 374609929 /nfs/dbraw/zinc/60/99/29/374609929.db2.gz VHDRSUHLKISLRU-NQBHXWOUSA-N 1 1 335.426 -1.734 40 0 EAABMO CC(=O)NCC(=O)N(C)[C@@H]1CC[C@@H]([NH+]2CCN(C(C)=O)CC2)[C@@H]1O ZINC000257318201 275478811 /nfs/dbraw/zinc/47/88/11/275478811.db2.gz VMXSXGFLWKRQPT-IIAWOOMASA-N 1 1 340.424 -1.363 40 0 EAABMO CNC(=O)[C@@H]1CN(C(=O)c2cc(=O)n(C)c(=O)n2C)CC[N@@H+](C)C1 ZINC000257319636 414943364 /nfs/dbraw/zinc/94/33/64/414943364.db2.gz VTKUATKUZKVELN-JTQLQIEISA-N 1 1 337.380 -2.166 40 0 EAABMO CNC(=O)[C@H]1CN(C(=O)c2cc(=O)n(C)c(=O)n2C)CC[N@@H+](C)C1 ZINC000257319637 277009667 /nfs/dbraw/zinc/00/96/67/277009667.db2.gz VTKUATKUZKVELN-SNVBAGLBSA-N 1 1 337.380 -2.166 40 0 EAABMO CN(C)S(=O)(=O)N1CC[N@H+](C2CCOCC2)C[C@@H](C(N)=O)C1 ZINC000257325851 414942682 /nfs/dbraw/zinc/94/26/82/414942682.db2.gz WUSLGSUSVHFQHO-LLVKDONJSA-N 1 1 334.442 -1.309 40 0 EAABMO CN(C)S(=O)(=O)N1CC[N@H+](C2CCOCC2)C[C@H](C(N)=O)C1 ZINC000257325852 414942743 /nfs/dbraw/zinc/94/27/43/414942743.db2.gz WUSLGSUSVHFQHO-NSHDSACASA-N 1 1 334.442 -1.309 40 0 EAABMO CS(=O)(=O)NCC(=O)N1C[C@@H](O)[C@H]([NH+]2CCC(F)(F)CC2)C1 ZINC000257329113 374609844 /nfs/dbraw/zinc/60/98/44/374609844.db2.gz XINJSCUXPKJXOM-NXEZZACHSA-N 1 1 341.380 -1.162 40 0 EAABMO C[NH+]1CCN(C[C@]2(O)CCN(S(=O)(=O)c3cn[nH]c3)C2)CC1 ZINC000257335974 414943022 /nfs/dbraw/zinc/94/30/22/414943022.db2.gz YMQDGICCMOKDSF-CYBMUJFWSA-N 1 1 329.426 -1.217 40 0 EAABMO C[NH+]1CCN(C[C@@]2(O)CCN(S(=O)(=O)c3cn[nH]c3)C2)CC1 ZINC000257335975 414941126 /nfs/dbraw/zinc/94/11/26/414941126.db2.gz YMQDGICCMOKDSF-ZDUSSCGKSA-N 1 1 329.426 -1.217 40 0 EAABMO Cc1c(C[N@H+]2CCN(S(C)(=O)=O)C[C@H](C(N)=O)C2)cnn1C ZINC000257343781 414941894 /nfs/dbraw/zinc/94/18/94/414941894.db2.gz ZUJXXNGCXGKLEQ-GFCCVEGCSA-N 1 1 329.426 -1.093 40 0 EAABMO Cc1c(C[N@@H+]2CCN(S(C)(=O)=O)C[C@H](C(N)=O)C2)cnn1C ZINC000257343781 414941890 /nfs/dbraw/zinc/94/18/90/414941890.db2.gz ZUJXXNGCXGKLEQ-GFCCVEGCSA-N 1 1 329.426 -1.093 40 0 EAABMO Cc1c(C[N@H+]2CCN(S(C)(=O)=O)C[C@@H](C(N)=O)C2)cnn1C ZINC000257343782 414941783 /nfs/dbraw/zinc/94/17/83/414941783.db2.gz ZUJXXNGCXGKLEQ-LBPRGKRZSA-N 1 1 329.426 -1.093 40 0 EAABMO Cc1c(C[N@@H+]2CCN(S(C)(=O)=O)C[C@@H](C(N)=O)C2)cnn1C ZINC000257343782 414941777 /nfs/dbraw/zinc/94/17/77/414941777.db2.gz ZUJXXNGCXGKLEQ-LBPRGKRZSA-N 1 1 329.426 -1.093 40 0 EAABMO C[NH+]1CCN(C[C@@]2(O)CCN(S(=O)(=O)N3CCOCC3)C2)CC1 ZINC000257344386 414943345 /nfs/dbraw/zinc/94/33/45/414943345.db2.gz ZXAAJDFQWHXXBA-AWEZNQCLSA-N 1 1 348.469 -1.752 40 0 EAABMO C[NH+]1CCN(C[C@]2(O)CCN(S(=O)(=O)N3CCOCC3)C2)CC1 ZINC000257344387 414942448 /nfs/dbraw/zinc/94/24/48/414942448.db2.gz ZXAAJDFQWHXXBA-CQSZACIVSA-N 1 1 348.469 -1.752 40 0 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