smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccn2cc(CCNC(=O)NNC(=O)CNC(=O)[O-])[nH+]c12 ZINC000833908701 605528913 /nfs/dbraw/zinc/52/89/13/605528913.db2.gz GFPKICYBLRVSCN-UHFFFAOYSA-N 0 2 334.336 -0.217 20 50 EBGDLN N#Cc1ncn(CC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)n1 ZINC000826388096 608582072 /nfs/dbraw/zinc/58/20/72/608582072.db2.gz IIOSEQJMQPHVGX-UHFFFAOYSA-N 0 2 345.714 -0.478 20 50 EBGDLN C[C@@H](C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)S(C)(=O)=O ZINC000824039061 608571081 /nfs/dbraw/zinc/57/10/81/608571081.db2.gz CGLCYDUOJQYEDR-YFKPBYRVSA-N 0 2 345.772 -0.209 20 50 EBGDLN C[C@H](NC(N)=O)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000824540329 608571262 /nfs/dbraw/zinc/57/12/62/608571262.db2.gz WKGXTKZIQXWNLA-BYPYZUCNSA-N 0 2 325.720 -0.585 20 50 EBGDLN O=C(NNC(=O)c1cccc(-c2nn[nH]n2)c1)c1cnn2cccnc12 ZINC000738134245 945217505 /nfs/dbraw/zinc/21/75/05/945217505.db2.gz HSDUUJVHCQSVNC-UHFFFAOYSA-N 0 2 349.314 -0.016 20 50 EBGDLN O=C([O-])c1cc(C(=O)NNC(=O)[C@@H]2CC[N@@H+]2C2CCOCC2)[nH]n1 ZINC001594782732 953649278 /nfs/dbraw/zinc/64/92/78/953649278.db2.gz IXEUUSDNGGFWRN-NSHDSACASA-N 0 2 337.336 -0.878 20 50 EBGDLN O=C([O-])c1cc(C(=O)NNC(=O)[C@@H]2CC[N@H+]2C2CCOCC2)[nH]n1 ZINC001594782732 953649286 /nfs/dbraw/zinc/64/92/86/953649286.db2.gz IXEUUSDNGGFWRN-NSHDSACASA-N 0 2 337.336 -0.878 20 50 EBGDLN Cc1cc(NNC(=O)C2(C(=O)[O-])CCS(=O)(=O)CC2)nc(C)[nH+]1 ZINC001594325292 958161233 /nfs/dbraw/zinc/16/12/33/958161233.db2.gz NNPMNTSVNKBXQN-UHFFFAOYSA-N 0 2 342.377 -0.184 20 50 EBGDLN O=C([O-])NCC(=O)NNC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000834203696 605452714 /nfs/dbraw/zinc/45/27/14/605452714.db2.gz WHCOAJGYTQKDPT-UHFFFAOYSA-N 0 2 348.275 -0.191 20 50 EBGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)[C@H]1COCCO1 ZINC000826445689 608574960 /nfs/dbraw/zinc/57/49/60/608574960.db2.gz FXWVWVZNDZZXFJ-SSDOTTSWSA-N 0 2 325.716 -0.226 20 50 EBGDLN O=C(CNC(=O)C1CC1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826411627 608575081 /nfs/dbraw/zinc/57/50/81/608575081.db2.gz GTBYIIOSERUPCH-UHFFFAOYSA-N 0 2 336.743 -0.116 20 50 EBGDLN Cc1[nH]c(=O)c(-c2nn[nH]n2)c(C)c1CCC(=O)NN(C)C(N)=O ZINC000826232945 608864029 /nfs/dbraw/zinc/86/40/29/608864029.db2.gz NXXNWMXEDNQXKY-UHFFFAOYSA-N 0 2 334.340 -0.442 20 50 EBGDLN CC(C)(C)C(=O)NNC(=O)C[NH2+][C@@](C)(Cn1cccn1)C(=O)[O-] ZINC001589693721 987768688 /nfs/dbraw/zinc/76/86/88/987768688.db2.gz YXLKKPDZLSWQEC-AWEZNQCLSA-N 0 2 325.369 -0.491 20 50 EBGDLN N=C1NC(=O)C(CC(=O)NNc2ccc(-c3nn[nH]n3)cc2)S1 ZINC000826393627 607355476 /nfs/dbraw/zinc/35/54/76/607355476.db2.gz BHQVTBAMOLQVAD-QMMMGPOBSA-N 0 2 332.349 -0.134 20 50 EBGDLN N=C1NC(=O)[C@H](CC(=O)NNc2ccc(-c3nn[nH]n3)cc2)S1 ZINC000826393627 607355478 /nfs/dbraw/zinc/35/54/78/607355478.db2.gz BHQVTBAMOLQVAD-QMMMGPOBSA-N 0 2 332.349 -0.134 20 50 EBGDLN Cc1ncsc1C(=O)NNC(=O)Cc1noc(C)c1-c1nn[nH]n1 ZINC000826331486 947962855 /nfs/dbraw/zinc/96/28/55/947962855.db2.gz KPINEDHZFOVOFZ-UHFFFAOYSA-N 0 2 348.348 -0.068 20 50 EBGDLN CC(C)C(=O)NNC(=O)C[N@@H+]1CCC[C@H](n2cc(C(=O)[O-])nn2)C1 ZINC001590938585 990964741 /nfs/dbraw/zinc/96/47/41/990964741.db2.gz GIVSIHZRERAVEO-JTQLQIEISA-N 0 2 338.368 -0.583 20 50 EBGDLN CC(C)C(=O)NNC(=O)C[N@H+]1CCC[C@H](n2cc(C(=O)[O-])nn2)C1 ZINC001590938585 990964752 /nfs/dbraw/zinc/96/47/52/990964752.db2.gz GIVSIHZRERAVEO-JTQLQIEISA-N 0 2 338.368 -0.583 20 50 EBGDLN CCC[N@H+](CC(=O)[O-])CC(=O)NNC(=O)Cc1nc(C)cs1 ZINC000829472844 604965521 /nfs/dbraw/zinc/96/55/21/604965521.db2.gz BBVPIDKMPGTQCH-UHFFFAOYSA-N 0 2 328.394 -0.062 20 50 EBGDLN CCC[N@@H+](CC(=O)[O-])CC(=O)NNC(=O)Cc1nc(C)cs1 ZINC000829472844 604965522 /nfs/dbraw/zinc/96/55/22/604965522.db2.gz BBVPIDKMPGTQCH-UHFFFAOYSA-N 0 2 328.394 -0.062 20 50 EBGDLN O=C(CNc1ccc(-c2nn[nH]n2)cn1)NNC(=O)c1ccccn1 ZINC000826414407 608215113 /nfs/dbraw/zinc/21/51/13/608215113.db2.gz UMKNPZJDDKEKGN-UHFFFAOYSA-N 0 2 339.319 -0.470 20 50 EBGDLN O=C(Cn1cccnc1=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826424575 608626459 /nfs/dbraw/zinc/62/64/59/608626459.db2.gz SFQWKBVSMJTROR-UHFFFAOYSA-N 0 2 347.726 -0.385 20 50 EBGDLN N#Cc1cccc(C(=O)NNC(=O)C[NH2+][C@@]2(C(=O)[O-])CCOC2)c1 ZINC001594625830 956313656 /nfs/dbraw/zinc/31/36/56/956313656.db2.gz PHDHFGILDJZKEA-HNNXBMFYSA-N 0 2 332.316 -0.847 20 50 EBGDLN O=C([O-])N1CCN(CC(=O)NNc2cc[nH+]cc2Cl)C(=O)C1 ZINC000831488551 603805145 /nfs/dbraw/zinc/80/51/45/603805145.db2.gz HJFGNXOJWAQDEJ-UHFFFAOYSA-N 0 2 327.728 -0.578 20 50 EBGDLN O=C([O-])c1cc(C(=O)NNC(=O)[C@H]2CC[N@@H+]2C2CCOCC2)[nH]n1 ZINC001594782731 953649206 /nfs/dbraw/zinc/64/92/06/953649206.db2.gz IXEUUSDNGGFWRN-LLVKDONJSA-N 0 2 337.336 -0.878 20 50 EBGDLN O=C([O-])c1cc(C(=O)NNC(=O)[C@H]2CC[N@H+]2C2CCOCC2)[nH]n1 ZINC001594782731 953649214 /nfs/dbraw/zinc/64/92/14/953649214.db2.gz IXEUUSDNGGFWRN-LLVKDONJSA-N 0 2 337.336 -0.878 20 50 EBGDLN NC(=O)NC1(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)CC1 ZINC000826392418 608627847 /nfs/dbraw/zinc/62/78/47/608627847.db2.gz XSHRJZOPMSDPLP-UHFFFAOYSA-N 0 2 337.731 -0.441 20 50 EBGDLN Cc1onc(CC(=O)NNC(=O)c2ccccn2)c1-c1nn[nH]n1 ZINC000826348589 948078300 /nfs/dbraw/zinc/07/83/00/948078300.db2.gz UNWJUCGYKWRCQY-UHFFFAOYSA-N 0 2 328.292 -0.438 20 50 EBGDLN CC[C@](COC)([NH2+]CC(=O)NNC(=O)c1cccs1)C(=O)[O-] ZINC000328501591 971484124 /nfs/dbraw/zinc/48/41/24/971484124.db2.gz UWTZBAVXDXRSOW-CYBMUJFWSA-N 0 2 329.378 -0.022 20 50 EBGDLN O=C(CN1CCOCC1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826410858 608628656 /nfs/dbraw/zinc/62/86/56/608628656.db2.gz AMJXYALKNRVNJX-UHFFFAOYSA-N 0 2 338.759 -0.310 20 50 EBGDLN CC(C)(C)C(=O)NNC(=O)C[NH2+][C@](C)(Cn1cccn1)C(=O)[O-] ZINC001589693722 987768915 /nfs/dbraw/zinc/76/89/15/987768915.db2.gz YXLKKPDZLSWQEC-CQSZACIVSA-N 0 2 325.369 -0.491 20 50 EBGDLN O=C(CN1CCCC1=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826410551 948246712 /nfs/dbraw/zinc/24/67/12/948246712.db2.gz QILSUZKEAZMQAC-UHFFFAOYSA-N 0 2 336.743 -0.019 20 50 EBGDLN N#Cc1cccc(C(=O)NNC(=O)C[NH2+][C@]2(C(=O)[O-])CCOC2)c1 ZINC001594625834 956312883 /nfs/dbraw/zinc/31/28/83/956312883.db2.gz PHDHFGILDJZKEA-OAHLLOKOSA-N 0 2 332.316 -0.847 20 50 EBGDLN CC(C)(C)OC(=O)C[NH+]1CCC(NC(=O)NNC(=O)C(=O)[O-])CC1 ZINC001589890409 988573358 /nfs/dbraw/zinc/57/33/58/988573358.db2.gz DRVDNEDXAARJEX-UHFFFAOYSA-N 0 2 344.368 -0.793 20 50 EBGDLN COC(C[N@H+](CCC(=O)[O-])CC(=O)NNC(=O)C(C)(C)C)OC ZINC001599047662 999162094 /nfs/dbraw/zinc/16/20/94/999162094.db2.gz IDISJQLASQHRQX-UHFFFAOYSA-N 0 2 333.385 -0.425 20 50 EBGDLN COC(C[N@@H+](CCC(=O)[O-])CC(=O)NNC(=O)C(C)(C)C)OC ZINC001599047662 999162097 /nfs/dbraw/zinc/16/20/97/999162097.db2.gz IDISJQLASQHRQX-UHFFFAOYSA-N 0 2 333.385 -0.425 20 50 EBGDLN O=C([O-])[C@@]1([NH2+]CC(=O)NNC(=O)c2cccc(Cl)c2)CCOC1 ZINC000833765087 604485608 /nfs/dbraw/zinc/48/56/08/604485608.db2.gz WMZRLCCSQUKGDT-CQSZACIVSA-N 0 2 341.751 -0.066 20 50 EBGDLN CNC(=O)C1(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)CC1 ZINC000826053250 608574549 /nfs/dbraw/zinc/57/45/49/608574549.db2.gz XHSKGYVJUIZHER-UHFFFAOYSA-N 0 2 336.743 -0.116 20 50 EBGDLN Cc1csc(CC(=O)NNC(=O)C[N@@H+](CC(=O)[O-])CC2CC2)n1 ZINC001605380228 973336543 /nfs/dbraw/zinc/33/65/43/973336543.db2.gz FACQIQVRKICWDP-UHFFFAOYSA-N 0 2 340.405 -0.062 20 50 EBGDLN Cc1csc(CC(=O)NNC(=O)C[N@H+](CC(=O)[O-])CC2CC2)n1 ZINC001605380228 973336550 /nfs/dbraw/zinc/33/65/50/973336550.db2.gz FACQIQVRKICWDP-UHFFFAOYSA-N 0 2 340.405 -0.062 20 50 EBGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)[C@H]1CCNC(=O)C1 ZINC000826478789 608577049 /nfs/dbraw/zinc/57/70/49/608577049.db2.gz JQGJEIKWCGMCEH-LURJTMIESA-N 0 2 336.743 -0.116 20 50 EBGDLN CS(=O)(=O)CCC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826222936 608579924 /nfs/dbraw/zinc/57/99/24/608579924.db2.gz UOAOEDLSFHXGJM-UHFFFAOYSA-N 0 2 345.772 -0.207 20 50 EBGDLN COC[C@@](C)(O)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826148950 608625409 /nfs/dbraw/zinc/62/54/09/608625409.db2.gz VCYWJLVFDOCHCG-LLVKDONJSA-N 0 2 327.732 -0.244 20 50 EBGDLN N=C1NC(=O)C(CC(=O)NNc2cccc(-c3nn[nH]n3)c2)S1 ZINC000826393973 607336302 /nfs/dbraw/zinc/33/63/02/607336302.db2.gz RKPJJEKMLASJQV-QMMMGPOBSA-N 0 2 332.349 -0.134 20 50 EBGDLN N=C1NC(=O)[C@H](CC(=O)NNc2cccc(-c3nn[nH]n3)c2)S1 ZINC000826393973 607336304 /nfs/dbraw/zinc/33/63/04/607336304.db2.gz RKPJJEKMLASJQV-QMMMGPOBSA-N 0 2 332.349 -0.134 20 50 EBGDLN O=C([O-])NCC(=O)NNC(=O)NC1CCN(c2cccc[nH+]2)CC1 ZINC000834201889 605506005 /nfs/dbraw/zinc/50/60/05/605506005.db2.gz MQTBLAHPQJYDRB-UHFFFAOYSA-N 0 2 336.352 -0.352 20 50 EBGDLN O=C([O-])CN1CCC[C@H](C(=O)NNc2cc[nH+]cc2Cl)C1=O ZINC001595082675 951701065 /nfs/dbraw/zinc/70/10/65/951701065.db2.gz JZTWTJXHTREBMA-MRVPVSSYSA-N 0 2 326.740 -0.077 20 50 EBGDLN CC(C)C(=O)NNC(=O)C[N@@H+]1CCC[C@@H](n2cc(C(=O)[O-])nn2)C1 ZINC001590938586 990964956 /nfs/dbraw/zinc/96/49/56/990964956.db2.gz GIVSIHZRERAVEO-SNVBAGLBSA-N 0 2 338.368 -0.583 20 50 EBGDLN CC(C)C(=O)NNC(=O)C[N@H+]1CCC[C@@H](n2cc(C(=O)[O-])nn2)C1 ZINC001590938586 990964966 /nfs/dbraw/zinc/96/49/66/990964966.db2.gz GIVSIHZRERAVEO-SNVBAGLBSA-N 0 2 338.368 -0.583 20 50 EBGDLN NC(=O)NCCC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826392864 608573792 /nfs/dbraw/zinc/57/37/92/608573792.db2.gz PXLPWJZGQPXJGV-UHFFFAOYSA-N 0 2 325.720 -0.583 20 50 EBGDLN O=C([O-])N1CC[NH+](CCCNS(=O)(=O)CBr)CC1 ZINC000834113103 605951774 /nfs/dbraw/zinc/95/17/74/605951774.db2.gz PHTNZRMBJJLDID-UHFFFAOYSA-N 0 2 344.231 -0.056 20 50 EBGDLN CN1C[C@H](C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)CC1=O ZINC000826018284 608577353 /nfs/dbraw/zinc/57/73/53/608577353.db2.gz UPYOKZASASWFSC-SSDOTTSWSA-N 0 2 336.743 -0.164 20 50 EBGDLN CC[C@@](COC)([NH2+]CC(=O)NNC(=O)c1cccs1)C(=O)[O-] ZINC000328501592 971483644 /nfs/dbraw/zinc/48/36/44/971483644.db2.gz UWTZBAVXDXRSOW-ZDUSSCGKSA-N 0 2 329.378 -0.022 20 50 EBGDLN O=C(NNC(=O)c1ccc(-c2nn[nH]n2)s1)C(=O)N1CCCC1 ZINC000823277621 606542096 /nfs/dbraw/zinc/54/20/96/606542096.db2.gz SADAVCAMOXJFGZ-UHFFFAOYSA-N 0 2 335.349 -0.688 20 50 EBGDLN NC(=O)CSCC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826391251 608573881 /nfs/dbraw/zinc/57/38/81/608573881.db2.gz CKTWGXPLRZZKFE-UHFFFAOYSA-N 0 2 342.772 -0.423 20 50 EBGDLN COC[C@](C)(O)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826148951 608625257 /nfs/dbraw/zinc/62/52/57/608625257.db2.gz VCYWJLVFDOCHCG-NSHDSACASA-N 0 2 327.732 -0.244 20 50 EBGDLN CC[N@H+](CC(=O)NNC(=O)Cc1nc(C)cs1)[C@H](C)C(=O)[O-] ZINC001589718879 950387533 /nfs/dbraw/zinc/38/75/33/950387533.db2.gz MHDBFAFKRAVZQH-SECBINFHSA-N 0 2 328.394 -0.064 20 50 EBGDLN CC[N@@H+](CC(=O)NNC(=O)Cc1nc(C)cs1)[C@H](C)C(=O)[O-] ZINC001589718879 950387552 /nfs/dbraw/zinc/38/75/52/950387552.db2.gz MHDBFAFKRAVZQH-SECBINFHSA-N 0 2 328.394 -0.064 20 50 EBGDLN N=C1NC(=O)C(CC(=O)NNc2ccc(-c3nn[nH]n3)cc2)S1 ZINC000826393626 607355355 /nfs/dbraw/zinc/35/53/55/607355355.db2.gz BHQVTBAMOLQVAD-MRVPVSSYSA-N 0 2 332.349 -0.134 20 50 EBGDLN N=C1NC(=O)[C@@H](CC(=O)NNc2ccc(-c3nn[nH]n3)cc2)S1 ZINC000826393626 607355357 /nfs/dbraw/zinc/35/53/57/607355357.db2.gz BHQVTBAMOLQVAD-MRVPVSSYSA-N 0 2 332.349 -0.134 20 50 EBGDLN O=C([O-])CN1CCC[C@@H](C(=O)NNc2cc[nH+]cc2Cl)C1=O 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