smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=S)c1c(N)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2nc[nH+]c(N)c21 ZINC000001730741 374236846 /nfs/dbraw/zinc/23/68/46/374236846.db2.gz HPCAEYRDTFITHI-MQQQIBFLSA-N 1 2 340.365 -2.159 40 0 EAABLO NC(=S)c1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2nc[nH+]c(N)c12 ZINC000004822743 210287676 /nfs/dbraw/zinc/28/76/76/210287676.db2.gz XZOKDXWQSCIKCM-FMRNTLLBSA-N 1 2 325.350 -1.741 40 0 EAABLO NC(=S)c1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2nc[nH+]c(N)c12 ZINC000004822744 374240621 /nfs/dbraw/zinc/24/06/21/374240621.db2.gz XZOKDXWQSCIKCM-VBKWPLKRSA-N 1 2 325.350 -1.741 40 0 EAABLO NC(=S)c1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2nc[nH+]c(N)c12 ZINC000004822746 210287717 /nfs/dbraw/zinc/28/77/17/210287717.db2.gz XZOKDXWQSCIKCM-QNQPIPONSA-N 1 2 325.350 -1.741 40 0 EAABLO NC(=S)c1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2nc[nH+]c(N)c12 ZINC000004822747 374240793 /nfs/dbraw/zinc/24/07/93/374240793.db2.gz XZOKDXWQSCIKCM-HIFLKKFUSA-N 1 2 325.350 -1.741 40 0 EAABLO CNc1[nH+]cnc2c1c(C(N)=S)cn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000004972460 210344889 /nfs/dbraw/zinc/34/48/89/210344889.db2.gz ZOVALKSFKRAHGU-DUWABBFASA-N 1 2 339.377 -1.281 40 0 EAABLO CNc1[nH+]cnc2c1c(C(N)=S)cn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000004972461 210345270 /nfs/dbraw/zinc/34/52/70/210345270.db2.gz ZOVALKSFKRAHGU-VPFIQFBESA-N 1 2 339.377 -1.281 40 0 EAABLO NC(=S)c1c(N)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2nc[nH+]c(N)c21 ZINC000005011620 210361243 /nfs/dbraw/zinc/36/12/43/210361243.db2.gz HPCAEYRDTFITHI-YWARTMNGSA-N 1 2 340.365 -2.159 40 0 EAABLO NC(=S)c1c(N)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2nc[nH+]c(N)c21 ZINC000005011622 210360208 /nfs/dbraw/zinc/36/02/08/210360208.db2.gz HPCAEYRDTFITHI-YJMZUNRSSA-N 1 2 340.365 -2.159 40 0 EAABLO NC(=S)c1c(N)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2nc[nH+]c(N)c21 ZINC000005011623 210360994 /nfs/dbraw/zinc/36/09/94/210360994.db2.gz HPCAEYRDTFITHI-GTWRCXMXSA-N 1 2 340.365 -2.159 40 0 EAABLO NNc1c(C(N)=O)c2c(nc[nH+]c2N)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000005011741 210359900 /nfs/dbraw/zinc/35/99/00/210359900.db2.gz XCAQHWQRKUEFKS-YWARTMNGSA-N 1 2 339.312 -2.991 40 0 in-vitro EAABLO NNc1c(C(N)=O)c2c(nc[nH+]c2N)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000005011742 210359889 /nfs/dbraw/zinc/35/98/89/210359889.db2.gz XCAQHWQRKUEFKS-MQQQIBFLSA-N 1 2 339.312 -2.991 40 0 in-vitro EAABLO NNc1c(C(N)=O)c2c(nc[nH+]c2N)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000005011743 210359959 /nfs/dbraw/zinc/35/99/59/210359959.db2.gz XCAQHWQRKUEFKS-YJMZUNRSSA-N 1 2 339.312 -2.991 40 0 in-vitro EAABLO NNc1c(C(N)=O)c2c(nc[nH+]c2N)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000005011744 210359929 /nfs/dbraw/zinc/35/99/29/210359929.db2.gz XCAQHWQRKUEFKS-GTWRCXMXSA-N 1 2 339.312 -2.991 40 0 in-vitro EAABLO [NH3+]CC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-] ZINC000015721895 303367264 /nfs/dbraw/zinc/36/72/64/303367264.db2.gz QIGNJJXHZZTKQI-QMMMGPOBSA-N 1 2 326.313 -3.287 40 0 EAABLO [NH3+]CC(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)[O-] ZINC000015721895 303367262 /nfs/dbraw/zinc/36/72/62/303367262.db2.gz QIGNJJXHZZTKQI-QMMMGPOBSA-N 1 2 326.313 -3.287 40 0 EAABLO Cn1cccc1C(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCOCC1 ZINC000020464853 212134924 /nfs/dbraw/zinc/13/49/24/212134924.db2.gz XHDQNDXDBWHMKL-CBBWQLFWSA-N 1 2 339.392 -1.424 40 0 biogenic,in-vitro EAABLO Cn1nnc([C@@H](O)CN2CC[NH+](C[C@H](O)c3nnn(C)n3)CC2)n1 ZINC000022035545 212273370 /nfs/dbraw/zinc/27/33/70/212273370.db2.gz HCYDERIELJCZNX-UWVGGRQHSA-N 1 2 338.376 -2.882 40 0 EAABLO Cn1nnc([C@H](O)CN2CC[NH+](C[C@@H](O)c3nnn(C)n3)CC2)n1 ZINC000022035549 202077238 /nfs/dbraw/zinc/07/72/38/202077238.db2.gz HCYDERIELJCZNX-NXEZZACHSA-N 1 2 338.376 -2.882 40 0 EAABLO Cn1nnc([C@H](O)CN2CC[NH+](C[C@H](O)c3nnn(C)n3)CC2)n1 ZINC000023255122 212365187 /nfs/dbraw/zinc/36/51/87/212365187.db2.gz HCYDERIELJCZNX-AOOOYVTPSA-N 1 2 338.376 -2.882 40 0 EAABLO Cn1nnc([C@H](O)C[NH+]2CCN(C[C@H](O)c3nnn(C)n3)CC2)n1 ZINC000023255122 212365189 /nfs/dbraw/zinc/36/51/89/212365189.db2.gz HCYDERIELJCZNX-AOOOYVTPSA-N 1 2 338.376 -2.882 40 0 EAABLO [NH3+]CC(=O)NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-] ZINC000038858005 414883081 /nfs/dbraw/zinc/88/30/81/414883081.db2.gz QIGNJJXHZZTKQI-MRVPVSSYSA-N 1 2 326.313 -3.287 40 0 EAABLO [NH3+]CC(=O)NCC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)[O-] ZINC000038858005 414883075 /nfs/dbraw/zinc/88/30/75/414883075.db2.gz QIGNJJXHZZTKQI-MRVPVSSYSA-N 1 2 326.313 -3.287 40 0 EAABLO O=C(N[C@H]1CCCNC1=O)[C@@H]1CN(C(=O)c2cncnc2)CC[NH2+]1 ZINC000067902445 215247395 /nfs/dbraw/zinc/24/73/95/215247395.db2.gz LWQQCBGHLAHEPF-RYUDHWBXSA-N 1 2 332.364 -1.715 40 0 biogenic,in-vitro EAABLO O=C(NC[C@H]1OC[C@@H]([NH2+]Cc2ncc[nH]2)[C@@H]1O)N1CCOCC1 ZINC000077265047 374824134 /nfs/dbraw/zinc/82/41/34/374824134.db2.gz QXKDQSQQAWSONM-WZRBSPASSA-N 1 2 325.369 -1.331 40 0 biogenic,in-vitro EAABLO Cn1ccnc1C[NH2+][C@@H]1CO[C@H](CNC(=O)N2CCOCC2)[C@H]1O ZINC000077265055 374824460 /nfs/dbraw/zinc/82/44/60/374824460.db2.gz IPMCRNJLEPXJOI-BZPMIXESSA-N 1 2 339.396 -1.320 40 0 biogenic,in-vitro EAABLO CNC(=O)[C@H]1C[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2[N@H+]1C ZINC000096182512 374343740 /nfs/dbraw/zinc/34/37/40/374343740.db2.gz INSLSEDVPVYYHO-MXWKQRLJSA-N 1 2 327.410 -1.141 40 0 EAABLO CNC(=O)[C@H]1C[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2[N@@H+]1C ZINC000096182512 374343730 /nfs/dbraw/zinc/34/37/30/374343730.db2.gz INSLSEDVPVYYHO-MXWKQRLJSA-N 1 2 327.410 -1.141 40 0 EAABLO C[NH+](C)Cc1cn(C[C@H]2C[C@@H](NS(C)(=O)=O)[C@H](O)[C@@H]2O)nn1 ZINC000225510126 415310916 /nfs/dbraw/zinc/31/09/16/415310916.db2.gz RRYUOAVVDMBKAL-HKWIRBFKSA-N 1 2 333.414 -2.001 40 0 biogenic,in-vitro EAABLO CC(=O)N1CC[NH+]([C@@H]2CN(C(=O)CN3CCCC3=O)C[C@H]2O)CC1 ZINC000257211520 244154012 /nfs/dbraw/zinc/15/40/12/244154012.db2.gz BZECVNMUVMXALI-ZIAGYGMSSA-N 1 2 338.408 -1.655 40 0 EAABLO O=S(=O)(N1CC[C@@](O)(C[NH+]2CCOCC2)C1)N1CCOCC1 ZINC000257211596 244154272 /nfs/dbraw/zinc/15/42/72/244154272.db2.gz BZMGEAHFLASNQZ-CYBMUJFWSA-N 1 2 335.426 -1.668 40 0 EAABLO O=S(=O)(N1CC[C@](O)(C[NH+]2CCOCC2)C1)N1CCOCC1 ZINC000257211597 244154963 /nfs/dbraw/zinc/15/49/63/244154963.db2.gz BZMGEAHFLASNQZ-ZDUSSCGKSA-N 1 2 335.426 -1.668 40 0 EAABLO Cc1nc(N2C[C@@H](O)[C@](O)(CNC(=O)c3cnccn3)C2)cc[nH+]1 ZINC000257226613 244202063 /nfs/dbraw/zinc/20/20/63/244202063.db2.gz FLIZUKUGECQXCS-DOMZBBRYSA-N 1 2 330.348 -1.083 40 0 EAABLO COc1ncc(C[N@H+]2CCN(S(C)(=O)=O)C[C@H](C(N)=O)C2)cn1 ZINC000257226939 244205153 /nfs/dbraw/zinc/20/51/53/244205153.db2.gz FMVSRLUHQYFEOQ-LLVKDONJSA-N 1 2 343.409 -1.336 40 0 EAABLO COc1ncc(C[N@@H+]2CCN(S(C)(=O)=O)C[C@H](C(N)=O)C2)cn1 ZINC000257226939 244205148 /nfs/dbraw/zinc/20/51/48/244205148.db2.gz FMVSRLUHQYFEOQ-LLVKDONJSA-N 1 2 343.409 -1.336 40 0 EAABLO COc1ncc(C[N@H+]2CCN(S(C)(=O)=O)C[C@@H](C(N)=O)C2)cn1 ZINC000257226940 244204988 /nfs/dbraw/zinc/20/49/88/244204988.db2.gz FMVSRLUHQYFEOQ-NSHDSACASA-N 1 2 343.409 -1.336 40 0 EAABLO COc1ncc(C[N@@H+]2CCN(S(C)(=O)=O)C[C@@H](C(N)=O)C2)cn1 ZINC000257226940 244204975 /nfs/dbraw/zinc/20/49/75/244204975.db2.gz FMVSRLUHQYFEOQ-NSHDSACASA-N 1 2 343.409 -1.336 40 0 EAABLO CS(=O)(=O)N1CC(C(=O)N2C[C@@H](O)[C@H]([NH+]3CCOCC3)C2)C1 ZINC000257229345 244206256 /nfs/dbraw/zinc/20/62/56/244206256.db2.gz FXTCZBZUVLOQRA-VXGBXAGGSA-N 1 2 333.410 -2.218 40 0 EAABLO Cn1cnc(S(=O)(=O)N[C@@H]2CC[C@@H]([NH+]3CCOCC3)[C@@H]2O)c1 ZINC000257230444 244210640 /nfs/dbraw/zinc/21/06/40/244210640.db2.gz GCJDBMPRBCSCHR-NQBHXWOUSA-N 1 2 330.410 -1.078 40 0 EAABLO CS(=O)(=O)N1CC[N@@H+](CC(=O)N2CCOCC2)C[C@@H](C(N)=O)C1 ZINC000257242693 244247081 /nfs/dbraw/zinc/24/70/81/244247081.db2.gz IDSKMZPLZUESIA-LLVKDONJSA-N 1 2 348.425 -2.476 40 0 EAABLO CS(=O)(=O)N1CC[N@H+](CC(=O)N2CCOCC2)C[C@@H](C(N)=O)C1 ZINC000257242693 244247077 /nfs/dbraw/zinc/24/70/77/244247077.db2.gz IDSKMZPLZUESIA-LLVKDONJSA-N 1 2 348.425 -2.476 40 0 EAABLO CS(=O)(=O)N1CC[N@@H+](CC(=O)N2CCOCC2)C[C@H](C(N)=O)C1 ZINC000257242694 244248606 /nfs/dbraw/zinc/24/86/06/244248606.db2.gz IDSKMZPLZUESIA-NSHDSACASA-N 1 2 348.425 -2.476 40 0 EAABLO CS(=O)(=O)N1CC[N@H+](CC(=O)N2CCOCC2)C[C@H](C(N)=O)C1 ZINC000257242694 244248600 /nfs/dbraw/zinc/24/86/00/244248600.db2.gz IDSKMZPLZUESIA-NSHDSACASA-N 1 2 348.425 -2.476 40 0 EAABLO CN1CC[NH+]([C@@H]2CN(C(=O)CN3C(=O)CNC3=O)C[C@H]2O)CC1 ZINC000257244536 244252325 /nfs/dbraw/zinc/25/23/25/244252325.db2.gz ILUHGRPEMXJUNR-GHMZBOCLSA-N 1 2 325.369 -2.643 40 0 EAABLO Cn1cnc(S(=O)(=O)N2CC[C@@](O)(C[NH+]3CCOCC3)C2)c1 ZINC000257248251 244262725 /nfs/dbraw/zinc/26/27/25/244262725.db2.gz JCVDFXJJEZXDBY-CYBMUJFWSA-N 1 2 330.410 -1.122 40 0 EAABLO Cn1cnc(S(=O)(=O)N2CC[C@](O)(C[NH+]3CCOCC3)C2)c1 ZINC000257248252 244262794 /nfs/dbraw/zinc/26/27/94/244262794.db2.gz JCVDFXJJEZXDBY-ZDUSSCGKSA-N 1 2 330.410 -1.122 40 0 EAABLO O=S(=O)(N1CCOCC1)N1CC[C@H](O)[C@@H]([NH+]2CCOCC2)CC1 ZINC000257266154 244361822 /nfs/dbraw/zinc/36/18/22/244361822.db2.gz MBUOOHUYQXXMPR-KBPBESRZSA-N 1 2 349.453 -1.279 40 0 EAABLO Cn1nccc1C[N@H+]1CC[C@@](O)(CNC(=O)c2cnccn2)[C@H](O)C1 ZINC000257272947 244383938 /nfs/dbraw/zinc/38/39/38/244383938.db2.gz NENTVFBAOFZOJR-GDBMZVCRSA-N 1 2 346.391 -1.062 40 0 EAABLO Cn1nccc1C[N@@H+]1CC[C@@](O)(CNC(=O)c2cnccn2)[C@H](O)C1 ZINC000257272947 244383931 /nfs/dbraw/zinc/38/39/31/244383931.db2.gz NENTVFBAOFZOJR-GDBMZVCRSA-N 1 2 346.391 -1.062 40 0 EAABLO CNC(=O)[C@H]1CN(S(C)(=O)=O)CC[N@@H+](Cc2cnn(C)c2)C1 ZINC000257279993 374609984 /nfs/dbraw/zinc/60/99/84/374609984.db2.gz OJBIVEZUEQLUFZ-GFCCVEGCSA-N 1 2 329.426 -1.141 40 0 EAABLO CNC(=O)[C@H]1CN(S(C)(=O)=O)CC[N@H+](Cc2cnn(C)c2)C1 ZINC000257279993 374609977 /nfs/dbraw/zinc/60/99/77/374609977.db2.gz OJBIVEZUEQLUFZ-GFCCVEGCSA-N 1 2 329.426 -1.141 40 0 EAABLO CNC(=O)[C@@H]1CN(S(C)(=O)=O)CC[N@@H+](Cc2cnn(C)c2)C1 ZINC000257279994 374609700 /nfs/dbraw/zinc/60/97/00/374609700.db2.gz OJBIVEZUEQLUFZ-LBPRGKRZSA-N 1 2 329.426 -1.141 40 0 EAABLO CNC(=O)[C@@H]1CN(S(C)(=O)=O)CC[N@H+](Cc2cnn(C)c2)C1 ZINC000257279994 374609690 /nfs/dbraw/zinc/60/96/90/374609690.db2.gz OJBIVEZUEQLUFZ-LBPRGKRZSA-N 1 2 329.426 -1.141 40 0 EAABLO CNC(=O)[C@H]1CN(S(C)(=O)=O)CC[N@@H+](Cc2cncnc2)C1 ZINC000257288881 374609350 /nfs/dbraw/zinc/60/93/50/374609350.db2.gz PWBIWSGUNODJMP-GFCCVEGCSA-N 1 2 327.410 -1.084 40 0 EAABLO CNC(=O)[C@H]1CN(S(C)(=O)=O)CC[N@H+](Cc2cncnc2)C1 ZINC000257288881 374609342 /nfs/dbraw/zinc/60/93/42/374609342.db2.gz PWBIWSGUNODJMP-GFCCVEGCSA-N 1 2 327.410 -1.084 40 0 EAABLO CNC(=O)[C@@H]1CN(S(C)(=O)=O)CC[N@@H+](Cc2cncnc2)C1 ZINC000257288882 374609653 /nfs/dbraw/zinc/60/96/53/374609653.db2.gz PWBIWSGUNODJMP-LBPRGKRZSA-N 1 2 327.410 -1.084 40 0 EAABLO CNC(=O)[C@@H]1CN(S(C)(=O)=O)CC[N@H+](Cc2cncnc2)C1 ZINC000257288882 374609647 /nfs/dbraw/zinc/60/96/47/374609647.db2.gz PWBIWSGUNODJMP-LBPRGKRZSA-N 1 2 327.410 -1.084 40 0 EAABLO C[N@@H+](CC(=O)N1C[C@@H](O)[C@H](NS(C)(=O)=O)C1)Cc1cccnc1 ZINC000257301009 374609252 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