smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2nc(C[NH+]3CCCCC3)n(CC(N)=O)c2c(=O)n(C)c1=O ZINC000000392113 374370026 /nfs/dbraw/zinc/37/00/26/374370026.db2.gz IDDIPTARYXBIOE-UHFFFAOYSA-N 1 2 334.380 -1.095 50 0 EAAALO NC(=S)NN=c1nc(N2CCOCC2)[nH+]c(N2CCOCC2)[nH]1 ZINC000001427871 295200132 /nfs/dbraw/zinc/20/01/32/295200132.db2.gz MJOBNDFUSRVHSP-UHFFFAOYSA-N 1 2 340.413 -1.295 50 0 EAAALO NC(=O)CN1CCOCCOCC[N@@H+](CC(N)=O)CCOCC1 ZINC000003900470 210087198 /nfs/dbraw/zinc/08/71/98/210087198.db2.gz YLFVLWDZNDUQGG-UHFFFAOYSA-N 1 2 332.401 -2.376 50 0 EAAALO NC(=O)CN1CCOCCOCC[N@H+](CC(N)=O)CCOCC1 ZINC000003900470 210087196 /nfs/dbraw/zinc/08/71/96/210087196.db2.gz YLFVLWDZNDUQGG-UHFFFAOYSA-N 1 2 332.401 -2.376 50 0 EAAALO CC1=[NH+]N(CC(N)=O)c2nc3c(c(=O)n(CC(N)=O)c(=O)n3C)n2C1 ZINC000009707515 211118021 /nfs/dbraw/zinc/11/80/21/211118021.db2.gz MRRISLNKGOHDGX-UHFFFAOYSA-N 1 2 348.323 -2.937 50 0 EAAALO CN(C)S(=O)(=O)N1CCC(C(=O)NCC[NH+]2CCOCC2)CC1 ZINC000013679873 374255902 /nfs/dbraw/zinc/25/59/02/374255902.db2.gz IUMLSTIWMTYFQE-UHFFFAOYSA-N 1 2 348.469 -1.047 50 0 EAAALO CC(=O)Cn1c(CN2CC[NH+](C)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000020026495 212094750 /nfs/dbraw/zinc/09/47/50/212094750.db2.gz PVJRLCLLNAEBBU-UHFFFAOYSA-N 1 2 348.407 -1.230 50 0 EAAALO C[N@@H+](C[C@@H](O)CNS(=O)(=O)[O-])C[C@@H](O)C[NH+]1CCCCC1 ZINC000022205809 670092694 /nfs/dbraw/zinc/09/26/94/670092694.db2.gz YCKLEKYAPAYKMV-NWDGAFQWSA-N 1 2 325.431 -1.482 50 0 EAAALO C[N@H+](C[C@@H](O)CNS(=O)(=O)[O-])C[C@@H](O)C[NH+]1CCCCC1 ZINC000022205809 670092689 /nfs/dbraw/zinc/09/26/89/670092689.db2.gz YCKLEKYAPAYKMV-NWDGAFQWSA-N 1 2 325.431 -1.482 50 0 EAAALO C[N@H+](C[C@@H](O)C[NH+]1CCCCC1)C[C@H](O)CNS(=O)(=O)[O-] ZINC000022205812 668290290 /nfs/dbraw/zinc/29/02/90/668290290.db2.gz YCKLEKYAPAYKMV-VXGBXAGGSA-N 1 2 325.431 -1.482 50 0 EAAALO C[N@@H+](C[C@@H](O)C[NH+]1CCCCC1)C[C@H](O)CNS(=O)(=O)[O-] ZINC000022205812 668290284 /nfs/dbraw/zinc/29/02/84/668290284.db2.gz YCKLEKYAPAYKMV-VXGBXAGGSA-N 1 2 325.431 -1.482 50 0 EAAALO CCCNC(=O)CN1CC[NH+](Cc2cc(=O)n(C)c(=O)n2C)CC1 ZINC000022835191 202092887 /nfs/dbraw/zinc/09/28/87/202092887.db2.gz HFWZWHXIMMHIRZ-UHFFFAOYSA-N 1 2 337.424 -1.272 50 0 EAAALO CCCNC(=O)C[NH+]1CCN(Cc2cc(=O)n(C)c(=O)n2C)CC1 ZINC000022835191 202092883 /nfs/dbraw/zinc/09/28/83/202092883.db2.gz HFWZWHXIMMHIRZ-UHFFFAOYSA-N 1 2 337.424 -1.272 50 0 EAAALO CCN(CC)C(=O)C[NH+]1CCN(CC(=O)NCC(=O)OC)CC1 ZINC000023268477 212364978 /nfs/dbraw/zinc/36/49/78/212364978.db2.gz REKCWXYBFYYYEU-UHFFFAOYSA-N 1 2 328.413 -1.238 50 0 EAAALO CC(=O)N1CC[NH+](CCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1 ZINC000023696072 212390792 /nfs/dbraw/zinc/39/07/92/212390792.db2.gz ZVYDUHIDIINXAS-UHFFFAOYSA-N 1 2 334.380 -1.402 50 0 EAAALO COCCn1c(N)c(C(=O)C[NH+]2CCC(O)CC2)c(=O)[nH]c1=O ZINC000028968128 374265895 /nfs/dbraw/zinc/26/58/95/374265895.db2.gz ZGANFYAELNPYOY-UHFFFAOYSA-N 1 2 326.353 -1.595 50 0 EAAALO NC(=O)C(NC(=O)NCc1ccccc1C[NH+]1CCOCC1)C(N)=O ZINC000029338575 375221230 /nfs/dbraw/zinc/22/12/30/375221230.db2.gz KMEGQJKOVBNCSK-UHFFFAOYSA-N 1 2 349.391 -1.343 50 0 EAAALO CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)NCC[NH+]2CCOCC2)C1 ZINC000032497794 374268251 /nfs/dbraw/zinc/26/82/51/374268251.db2.gz FRTWKOLYVFIGCZ-CYBMUJFWSA-N 1 2 348.469 -1.047 50 0 EAAALO CN(C)S(=O)(=O)N1CCC[C@H](C(=O)NCC[NH+]2CCOCC2)C1 ZINC000032497796 202225673 /nfs/dbraw/zinc/22/56/73/202225673.db2.gz FRTWKOLYVFIGCZ-ZDUSSCGKSA-N 1 2 348.469 -1.047 50 0 EAAALO COC(=O)CCN1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000032928791 374260655 /nfs/dbraw/zinc/26/06/55/374260655.db2.gz YZFDVZBFKVVUIQ-UHFFFAOYSA-N 1 2 334.442 -1.341 50 0 EAAALO COc1ccc(NC(=O)C(=O)NC[C@H](O)C[NH+]2CCOCC2)cn1 ZINC000040268441 213286669 /nfs/dbraw/zinc/28/66/69/213286669.db2.gz ANZJMUGNPXCRME-LBPRGKRZSA-N 1 2 338.364 -1.162 50 0 EAAALO COc1ccc(NC(=O)C(=O)NC[C@@H](O)C[NH+]2CCOCC2)cn1 ZINC000040268444 213286639 /nfs/dbraw/zinc/28/66/39/213286639.db2.gz ANZJMUGNPXCRME-GFCCVEGCSA-N 1 2 338.364 -1.162 50 0 EAAALO Cc1nn(C)c(C)c1NC(=O)C(=O)NC[C@H](O)C[NH+]1CCOCC1 ZINC000040287475 375244913 /nfs/dbraw/zinc/24/49/13/375244913.db2.gz JWTWCORUHKJTAI-LBPRGKRZSA-N 1 2 339.396 -1.215 50 0 EAAALO Cc1nn(C)c(C)c1NC(=O)C(=O)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000040287476 213288594 /nfs/dbraw/zinc/28/85/94/213288594.db2.gz JWTWCORUHKJTAI-GFCCVEGCSA-N 1 2 339.396 -1.215 50 0 EAAALO Cn1c(=O)c2ccc(C(=O)NCC[NH+]3CCOCC3)nc2n(C)c1=O ZINC000040498511 213323518 /nfs/dbraw/zinc/32/35/18/213323518.db2.gz SYSVVELWKUNOKJ-UHFFFAOYSA-N 1 2 347.375 -1.306 50 0 EAAALO Cn1c(C[N@H+]2CCCC[C@@H]2CNS(C)(=O)=O)cc(=O)n(C)c1=O ZINC000040511267 213328392 /nfs/dbraw/zinc/32/83/92/213328392.db2.gz GTVYUTWTONOHAZ-LLVKDONJSA-N 1 2 344.437 -1.012 50 0 EAAALO Cn1c(C[N@@H+]2CCCC[C@@H]2CNS(C)(=O)=O)cc(=O)n(C)c1=O ZINC000040511267 213328389 /nfs/dbraw/zinc/32/83/89/213328389.db2.gz GTVYUTWTONOHAZ-LLVKDONJSA-N 1 2 344.437 -1.012 50 0 EAAALO Cn1c(C[N@H+]2CCCC[C@H]2CNS(C)(=O)=O)cc(=O)n(C)c1=O ZINC000040511268 375249223 /nfs/dbraw/zinc/24/92/23/375249223.db2.gz GTVYUTWTONOHAZ-NSHDSACASA-N 1 2 344.437 -1.012 50 0 EAAALO Cn1c(C[N@@H+]2CCCC[C@H]2CNS(C)(=O)=O)cc(=O)n(C)c1=O ZINC000040511268 375249218 /nfs/dbraw/zinc/24/92/18/375249218.db2.gz GTVYUTWTONOHAZ-NSHDSACASA-N 1 2 344.437 -1.012 50 0 EAAALO C[N@@H+](C[C@H](O)CNS(=O)(=O)[O-])C[C@H](O)C[NH+]1CCCCC1 ZINC000043193701 686421709 /nfs/dbraw/zinc/42/17/09/686421709.db2.gz YCKLEKYAPAYKMV-NEPJUHHUSA-N 1 2 325.431 -1.482 50 0 EAAALO C[N@H+](C[C@H](O)CNS(=O)(=O)[O-])C[C@H](O)C[NH+]1CCCCC1 ZINC000043193701 686421706 /nfs/dbraw/zinc/42/17/06/686421706.db2.gz YCKLEKYAPAYKMV-NEPJUHHUSA-N 1 2 325.431 -1.482 50 0 EAAALO C[N@@H+](C[C@@H](O)CNS(=O)(=O)[O-])C[C@H](O)C[NH+]1CCCCC1 ZINC000043193702 686421657 /nfs/dbraw/zinc/42/16/57/686421657.db2.gz YCKLEKYAPAYKMV-RYUDHWBXSA-N 1 2 325.431 -1.482 50 0 EAAALO C[N@H+](C[C@@H](O)CNS(=O)(=O)[O-])C[C@H](O)C[NH+]1CCCCC1 ZINC000043193702 686421649 /nfs/dbraw/zinc/42/16/49/686421649.db2.gz YCKLEKYAPAYKMV-RYUDHWBXSA-N 1 2 325.431 -1.482 50 0 EAAALO C[C@@H](CNC(=O)N1CCN(S(C)(=O)=O)CC1)[NH+]1CCOCC1 ZINC000046263928 374691737 /nfs/dbraw/zinc/69/17/37/374691737.db2.gz OFKHXGRCNOBYQA-LBPRGKRZSA-N 1 2 334.442 -1.006 50 0 EAAALO C[C@H](CNC(=O)N1CCN(S(C)(=O)=O)CC1)[NH+]1CCOCC1 ZINC000046263930 374690830 /nfs/dbraw/zinc/69/08/30/374690830.db2.gz OFKHXGRCNOBYQA-GFCCVEGCSA-N 1 2 334.442 -1.006 50 0 EAAALO C[C@@H](C[NH+]1CCOCC1)NC(=O)N1CCN(S(C)(=O)=O)CC1 ZINC000046481169 374690230 /nfs/dbraw/zinc/69/02/30/374690230.db2.gz CTWGEHDSGCCLOJ-LBPRGKRZSA-N 1 2 334.442 -1.006 50 0 EAAALO C[C@H](C[NH+]1CCOCC1)NC(=O)N1CCN(S(C)(=O)=O)CC1 ZINC000046481170 374690462 /nfs/dbraw/zinc/69/04/62/374690462.db2.gz CTWGEHDSGCCLOJ-GFCCVEGCSA-N 1 2 334.442 -1.006 50 0 EAAALO CC(=O)N1CC[NH+](CCNC(=O)Cn2nc3ccccn3c2=O)CC1 ZINC000046823368 374692686 /nfs/dbraw/zinc/69/26/86/374692686.db2.gz FDMPLSPBZFXEPO-UHFFFAOYSA-N 1 2 346.391 -1.224 50 0 EAAALO Cn1c(N)c(C(=O)C[N@@H+](CC(N)=O)C2CCCC2)c(=O)n(C)c1=O ZINC000047274415 414892826 /nfs/dbraw/zinc/89/28/26/414892826.db2.gz DMGDSINDGFDICV-UHFFFAOYSA-N 1 2 337.380 -1.421 50 0 EAAALO Cn1c(N)c(C(=O)C[N@H+](CC(N)=O)C2CCCC2)c(=O)n(C)c1=O ZINC000047274415 414892823 /nfs/dbraw/zinc/89/28/23/414892823.db2.gz DMGDSINDGFDICV-UHFFFAOYSA-N 1 2 337.380 -1.421 50 0 EAAALO C[C@@H](C[NH+]1CCOCC1)NC(=O)Cn1cnc2c(cnn2C)c1=O ZINC000048237288 374263063 /nfs/dbraw/zinc/26/30/63/374263063.db2.gz HWYVKNGCNJVYRZ-NSHDSACASA-N 1 2 334.380 -1.033 50 0 EAAALO C[C@H](C[NH+]1CCOCC1)NC(=O)Cn1cnc2c(cnn2C)c1=O ZINC000048237290 374262155 /nfs/dbraw/zinc/26/21/55/374262155.db2.gz HWYVKNGCNJVYRZ-LLVKDONJSA-N 1 2 334.380 -1.033 50 0 EAAALO Cc1noc(CN2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)n1 ZINC000051768586 214104426 /nfs/dbraw/zinc/10/44/26/214104426.db2.gz LLDMOTKFSZPSIR-UHFFFAOYSA-N 1 2 344.441 -1.012 50 0 EAAALO C[N@@H+](CCC(=O)N1CCOCC1)CC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000052719754 214142355 /nfs/dbraw/zinc/14/23/55/214142355.db2.gz CTBLJMFGIHLHQW-GFCCVEGCSA-N 1 2 347.437 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/nfs/dbraw/zinc/05/00/42/290050042.db2.gz LEXHCFVWDKESAA-NSHDSACASA-N 1 2 345.425 -2.537 50 0 EAAALO CN1CC(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)C[C@@H]2C1=O ZINC000065403993 414838462 /nfs/dbraw/zinc/83/84/62/414838462.db2.gz LEXHCFVWDKESAA-LLVKDONJSA-N 1 2 345.425 -2.537 50 0 EAAALO CCN(CC)C(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)Cn1[nH]c(=O)ccc1=O ZINC000067541358 215159624 /nfs/dbraw/zinc/15/96/24/215159624.db2.gz JGQTYJUSFLGXGL-QWRGUYRKSA-N 1 2 337.380 -1.255 50 0 EAAALO CCN(CC)C(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)Cn1[nH]c(=O)ccc1=O ZINC000067804155 374310203 /nfs/dbraw/zinc/31/02/03/374310203.db2.gz JGQTYJUSFLGXGL-MNOVXSKESA-N 1 2 337.380 -1.255 50 0 EAAALO C[C@@H]1C[N@H+](CC(=O)N[C@@H]2C[C@H]3C(=O)N(C)CC(=O)N3C2)C[C@H](C)O1 ZINC000067982716 215266743 /nfs/dbraw/zinc/26/67/43/215266743.db2.gz ZZKUUKVEGMFFKE-XQHKEYJVSA-N 1 2 338.408 -1.347 50 0 EAAALO C[C@@H]1C[N@@H+](CC(=O)N[C@@H]2C[C@H]3C(=O)N(C)CC(=O)N3C2)C[C@H](C)O1 ZINC000067982716 215266740 /nfs/dbraw/zinc/26/67/40/215266740.db2.gz 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