smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C1CN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)CC[NH2+]1 ZINC000000197090 374237534 /nfs/dbraw/zinc/23/75/34/374237534.db2.gz ASLJYECTXAVISF-UHFFFAOYSA-N 1 0 335.412 -1.046 50 0 EAAARO Cn1c2ncn(C[C@H](O)CO)c2c(=O)n(CCC[NH+](C)C)c1=O ZINC000000485558 374417323 /nfs/dbraw/zinc/41/73/23/374417323.db2.gz NQDXIYUCKLYZER-JTQLQIEISA-N 1 0 325.369 -1.798 50 0 EAAARO Cn1c2ncn(C[C@@H](O)CO)c2c(=O)n(CCC[NH+](C)C)c1=O ZINC000000485559 374417131 /nfs/dbraw/zinc/41/71/31/374417131.db2.gz NQDXIYUCKLYZER-SNVBAGLBSA-N 1 0 325.369 -1.798 50 0 EAAARO CC[NH+](CC)CCn1c(=O)c2c(ncn2C[C@H](O)CO)n(C)c1=O ZINC000000485703 374417154 /nfs/dbraw/zinc/41/71/54/374417154.db2.gz MTIAAZFBFDTPDE-NSHDSACASA-N 1 0 339.396 -1.408 50 0 EAAARO CC[NH+](CC)CCn1c(=O)c2c(ncn2C[C@@H](O)CO)n(C)c1=O ZINC000000485704 209630946 /nfs/dbraw/zinc/63/09/46/209630946.db2.gz MTIAAZFBFDTPDE-LLVKDONJSA-N 1 0 339.396 -1.408 50 0 EAAARO CC[C@@H](CO)[NH2+]C[C@H](O)Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000000801729 286846255 /nfs/dbraw/zinc/84/62/55/286846255.db2.gz XVMSSBKMGCNGPH-UWVGGRQHSA-N 1 0 325.369 -1.845 50 0 EAAARO CC[C@H](CO)[NH2+]C[C@H](O)Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000000801730 287876392 /nfs/dbraw/zinc/87/63/92/287876392.db2.gz XVMSSBKMGCNGPH-ZJUUUORDSA-N 1 0 325.369 -1.845 50 0 EAAARO CC[C@@H](CO)[NH2+]C[C@@H](O)Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000000801731 374543280 /nfs/dbraw/zinc/54/32/80/374543280.db2.gz XVMSSBKMGCNGPH-VHSXEESVSA-N 1 0 325.369 -1.845 50 0 EAAARO CC[C@H](CO)[NH2+]C[C@@H](O)Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000000801732 374544433 /nfs/dbraw/zinc/54/44/33/374544433.db2.gz XVMSSBKMGCNGPH-NXEZZACHSA-N 1 0 325.369 -1.845 50 0 EAAARO CC[NH+](CC)CCNC(=O)Cc1nc2c(c(=O)[nH]c(=O)n2C)n1C ZINC000001854651 374626545 /nfs/dbraw/zinc/62/65/45/374626545.db2.gz RIEUIXXGYCYKCW-UHFFFAOYSA-N 1 0 336.396 -1.039 50 0 EAAARO Cn1c(N)c(C(=O)CSc2nc(N)cc(N)[nH+]2)c(=O)n(C)c1=O ZINC000003332864 374391759 /nfs/dbraw/zinc/39/17/59/374391759.db2.gz NSZHTSDMOBELSE-UHFFFAOYSA-N 1 0 337.365 -1.404 50 0 EAAARO Cn1c2ncn(CC[NH2+]C(CO)(CO)CO)c2c(=O)n(C)c1=O ZINC000003983853 210097156 /nfs/dbraw/zinc/09/71/56/210097156.db2.gz FZKJGONGWRYXLO-UHFFFAOYSA-N 1 0 327.341 -3.261 50 0 EAAARO CC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](C)O)CC1 ZINC000004318059 273667306 /nfs/dbraw/zinc/66/73/06/273667306.db2.gz VMBSNKLCTUFEHQ-SNVBAGLBSA-N 1 0 336.396 -1.054 50 0 EAAARO CC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](C)O)CC1 ZINC000004318061 415317162 /nfs/dbraw/zinc/31/71/62/415317162.db2.gz VMBSNKLCTUFEHQ-JTQLQIEISA-N 1 0 336.396 -1.054 50 0 EAAARO C[C@@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)N1CC(=O)NCC1=O ZINC000004760645 210272879 /nfs/dbraw/zinc/27/28/79/210272879.db2.gz FKOSVQRMLAEPTM-ZYHUDNBSSA-N 1 0 332.360 -1.454 50 0 EAAARO C[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N1CC(=O)NCC1=O ZINC000004760649 210272277 /nfs/dbraw/zinc/27/22/77/210272277.db2.gz FKOSVQRMLAEPTM-PWSUYJOCSA-N 1 0 332.360 -1.454 50 0 EAAARO [NH3+][C@H](Cc1ccccc1)C(=O)N[C@H](CO)C(=O)N1CC(=O)NCC1=O ZINC000004760843 375159261 /nfs/dbraw/zinc/15/92/61/375159261.db2.gz VKYNYRVDFISHGD-VXGBXAGGSA-N 1 0 348.359 -2.482 50 0 EAAARO Cn1c2nc(N3CCOCC3)n(C[C@H](O)C[NH3+])c2c(=O)n(C)c1=O ZINC000005387374 374388163 /nfs/dbraw/zinc/38/81/63/374388163.db2.gz HPILVNIKRQPYFJ-SECBINFHSA-N 1 0 338.368 -2.410 50 0 EAAARO Cn1c2nc(N3CCOCC3)n(C[C@@H](O)C[NH3+])c2c(=O)n(C)c1=O ZINC000005387375 374389470 /nfs/dbraw/zinc/38/94/70/374389470.db2.gz HPILVNIKRQPYFJ-VIFPVBQESA-N 1 0 338.368 -2.410 50 0 EAAARO CC[NH+]1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CC(N)=O)CC1 ZINC000005459620 374391010 /nfs/dbraw/zinc/39/10/10/374391010.db2.gz HGZHVJNFOJDDEZ-UHFFFAOYSA-N 1 0 349.395 -1.939 50 0 EAAARO CS(=O)(=O)N1CCN(C(=O)CSc2nc(N)cc(N)[nH+]2)CC1 ZINC000009338751 415320017 /nfs/dbraw/zinc/32/00/17/415320017.db2.gz STMBNSPUXIZLNK-UHFFFAOYSA-N 1 0 346.438 -1.163 50 0 EAAARO CCOC(=O)NC(=O)c1cn(CCN2CC[NH2+]CC2)c(=O)[nH]c1=O ZINC000019365227 212021610 /nfs/dbraw/zinc/02/16/10/212021610.db2.gz KSCGCLBSVCNVTI-UHFFFAOYSA-N 1 0 339.352 -1.672 50 0 EAAARO Cn1c2nc(CN3CC[NH+](C)CC3)n(CC(N)=O)c2c(=O)n(C)c1=O ZINC000019372010 212022642 /nfs/dbraw/zinc/02/26/42/212022642.db2.gz YAIZKEZVKZFQNC-UHFFFAOYSA-N 1 0 349.395 -2.334 50 0 EAAARO Cc1cn2c(nc3c2c(=O)[nH]c(=O)n3C)n1CCN1CC[NH2+]CC1 ZINC000020706668 212162654 /nfs/dbraw/zinc/16/26/54/212162654.db2.gz CONLPCZYCQXKDM-UHFFFAOYSA-N 1 0 331.380 -1.110 50 0 EAAARO C[NH+]1CCN(CCCNC(=O)C(=O)Nc2c[nH]c(=O)[nH]c2=O)CC1 ZINC000020713856 212162665 /nfs/dbraw/zinc/16/26/65/212162665.db2.gz IBNHQEOBBLFNLO-UHFFFAOYSA-N 1 0 338.368 -2.245 50 0 EAAARO CC(=O)N1CCC[N@@H+](CCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1 ZINC000027565266 202157872 /nfs/dbraw/zinc/15/78/72/202157872.db2.gz NXEWOIHHGICUDE-UHFFFAOYSA-N 1 0 348.407 -1.012 50 0 EAAARO C[C@H](O)CNC(=O)C1CC[NH+](Cc2cc(=O)n(C)c(=O)n2C)CC1 ZINC000040540734 525777805 /nfs/dbraw/zinc/77/78/05/525777805.db2.gz SIZGBEIOXIJDFR-NSHDSACASA-N 1 0 338.408 -1.207 50 0 EAAARO C[C@@H](O)CNC(=O)C1CC[NH+](Cc2cc(=O)n(C)c(=O)n2C)CC1 ZINC000040540735 525801080 /nfs/dbraw/zinc/80/10/80/525801080.db2.gz SIZGBEIOXIJDFR-LLVKDONJSA-N 1 0 338.408 -1.207 50 0 EAAARO NC(=O)C(NC(=O)NC1CC[NH+](Cc2ccccn2)CC1)C(N)=O ZINC000045440747 414900255 /nfs/dbraw/zinc/90/02/55/414900255.db2.gz YMDYKFAFTWOHFN-UHFFFAOYSA-N 1 0 334.380 -1.316 50 0 EAAARO CC[NH+](CC)C[C@H](O)Cn1c(CO)nc2c1c(=O)n(C)c(=O)n2C ZINC000048546256 375159162 /nfs/dbraw/zinc/15/91/62/375159162.db2.gz IGLKEBNSPOUSIY-JTQLQIEISA-N 1 0 339.396 -1.371 50 0 EAAARO CC[NH+](CC)C[C@@H](O)Cn1c(CO)nc2c1c(=O)n(C)c(=O)n2C ZINC000048546259 375158241 /nfs/dbraw/zinc/15/82/41/375158241.db2.gz IGLKEBNSPOUSIY-SNVBAGLBSA-N 1 0 339.396 -1.371 50 0 EAAARO COCc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)C[NH2+]C(C)C ZINC000048546267 375158398 /nfs/dbraw/zinc/15/83/98/375158398.db2.gz QBKZQEBZBWWPTM-JTQLQIEISA-N 1 0 339.396 -1.061 50 0 EAAARO COCc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)C[NH2+]C(C)C ZINC000048546270 375158328 /nfs/dbraw/zinc/15/83/28/375158328.db2.gz QBKZQEBZBWWPTM-SNVBAGLBSA-N 1 0 339.396 -1.061 50 0 EAAARO COCc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)C[NH2+]CCO ZINC000048546273 375158796 /nfs/dbraw/zinc/15/87/96/375158796.db2.gz PZVWXWDFGJLDFP-SECBINFHSA-N 1 0 341.368 -2.477 50 0 EAAARO COCc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)C[NH2+]CCO ZINC000048546276 375158292 /nfs/dbraw/zinc/15/82/92/375158292.db2.gz PZVWXWDFGJLDFP-VIFPVBQESA-N 1 0 341.368 -2.477 50 0 EAAARO CC(C)[NH2+]C[C@H](O)Cn1c(CO)nc2c1c(=O)n(C)c(=O)n2C ZINC000048546352 375157882 /nfs/dbraw/zinc/15/78/82/375157882.db2.gz GASBHROGKOSLHU-VIFPVBQESA-N 1 0 325.369 -1.715 50 0 EAAARO CC(C)[NH2+]C[C@@H](O)Cn1c(CO)nc2c1c(=O)n(C)c(=O)n2C ZINC000048546355 375158407 /nfs/dbraw/zinc/15/84/07/375158407.db2.gz GASBHROGKOSLHU-SECBINFHSA-N 1 0 325.369 -1.715 50 0 EAAARO Cn1c2nc(CO)n(C[C@@H](O)C[NH2+]C(C)(C)C)c2c(=O)n(C)c1=O ZINC000048546358 375158044 /nfs/dbraw/zinc/15/80/44/375158044.db2.gz XMUJEOWMRXFESP-VIFPVBQESA-N 1 0 339.396 -1.325 50 0 EAAARO Cn1c2nc(CO)n(C[C@H](O)C[NH2+]C(C)(C)C)c2c(=O)n(C)c1=O ZINC000048546361 375159349 /nfs/dbraw/zinc/15/93/49/375159349.db2.gz XMUJEOWMRXFESP-SECBINFHSA-N 1 0 339.396 -1.325 50 0 EAAARO CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@@H]21 ZINC000053006806 290836040 /nfs/dbraw/zinc/83/60/40/290836040.db2.gz UNFWWIHTNXNPBV-WXKVUWSESA-N 1 0 332.353 -2.926 50 0 world EAAARO NC(=O)C[N@@H+]1CCC[C@@H](C(=O)N2CCN(c3ncncn3)CC2)C1 ZINC000055341232 414838932 /nfs/dbraw/zinc/83/89/32/414838932.db2.gz MKOHTPKHKHRJKN-GFCCVEGCSA-N 1 0 333.396 -1.283 50 0 EAAARO NC(=O)C[N@@H+]1CCC[C@H](C(=O)N2CCN(c3ncncn3)CC2)C1 ZINC000055341234 132194750 /nfs/dbraw/zinc/19/47/50/132194750.db2.gz MKOHTPKHKHRJKN-LBPRGKRZSA-N 1 0 333.396 -1.283 50 0 EAAARO CS(=O)(=O)N1C[C@H]2C[NH2+]C[C@@]2(C(=O)NCCN2CCCC2=O)C1 ZINC000065452419 374935961 /nfs/dbraw/zinc/93/59/61/374935961.db2.gz DXAGGKLRFMQVRK-BXUZGUMPSA-N 1 0 344.437 -1.794 50 0 EAAARO CS(=O)(=O)N1C[C@H]2C[NH2+]C[C@@]2(C(=O)NCCc2c[nH]cn2)C1 ZINC000065458825 374302746 /nfs/dbraw/zinc/30/27/46/374302746.db2.gz AKKKXORQOGMRKA-ZWNOBZJWSA-N 1 0 327.410 -1.451 50 0 EAAARO Cc1cnc(CNC(=O)[C@@]23C[NH2+]C[C@@H]2CN(S(C)(=O)=O)C3)cn1 ZINC000065509363 374302429 /nfs/dbraw/zinc/30/24/29/374302429.db2.gz ZNSICZJSMJUCJL-BXUZGUMPSA-N 1 0 339.421 -1.118 50 0 EAAARO C[NH+]1CCN(c2ncccc2CNC(=O)CNS(C)(=O)=O)CC1 ZINC000066343243 374304871 /nfs/dbraw/zinc/30/48/71/374304871.db2.gz YYSMVVFPMSXPDQ-UHFFFAOYSA-N 1 0 341.437 -1.001 50 0 EAAARO CC(=O)N[C@@H](CO)C(=O)NCc1cccnc1N1CC[NH+](C)CC1 ZINC000067459280 374310422 /nfs/dbraw/zinc/31/04/22/374310422.db2.gz IHPKKEGAKJVRMF-AWEZNQCLSA-N 1 0 335.408 -1.053 50 0 EAAARO CC(=O)N[C@H](CO)C(=O)NCc1cccnc1N1CC[NH+](C)CC1 ZINC000067459281 374310172 /nfs/dbraw/zinc/31/01/72/374310172.db2.gz IHPKKEGAKJVRMF-CQSZACIVSA-N 1 0 335.408 -1.053 50 0 EAAARO CCNC(=O)[C@@H]1C[C@H]([NH3+])CN1S(=O)(=O)N1CCN(CC)CC1 ZINC000067513518 215156154 /nfs/dbraw/zinc/15/61/54/215156154.db2.gz PRXZOUPESDAOBV-RYUDHWBXSA-N 1 0 333.458 -1.594 50 0 EAAARO CCN(CC)C(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)Cn1ccc(=O)[nH]c1=O ZINC000067654411 202923117 /nfs/dbraw/zinc/92/31/17/202923117.db2.gz TXDQNLABGCAKLE-QWRGUYRKSA-N 1 0 337.380 -1.667 50 0 EAAARO CCN(CC)C(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)Cn1ccc(=O)[nH]c1=O ZINC000067688976 374309793 /nfs/dbraw/zinc/30/97/93/374309793.db2.gz TXDQNLABGCAKLE-MNOVXSKESA-N 1 0 337.380 -1.667 50 0 EAAARO CCN(CC)C(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)CN1CC(=O)NC1=O ZINC000067723762 215194611 /nfs/dbraw/zinc/19/46/11/215194611.db2.gz WYPWCKVALOZCJG-UWVGGRQHSA-N 1 0 325.369 -1.665 50 0 EAAARO CN(CCNC(=O)c1cn(C[C@@H]2CCC[NH2+]C2)nn1)S(C)(=O)=O ZINC000067725244 215196086 /nfs/dbraw/zinc/19/60/86/215196086.db2.gz IMSOQHLJNSHKBD-LLVKDONJSA-N 1 0 344.441 -1.101 50 0 EAAARO CN(CCNC(=O)c1cn(C[C@H]2CCC[NH2+]C2)nn1)S(C)(=O)=O ZINC000067725249 215196527 /nfs/dbraw/zinc/19/65/27/215196527.db2.gz IMSOQHLJNSHKBD-NSHDSACASA-N 1 0 344.441 -1.101 50 0 EAAARO CCN(CC)C(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)c1c[nH]nc1-n1cnnn1 ZINC000067742224 215201274 /nfs/dbraw/zinc/20/12/74/215201274.db2.gz RVSKPOVYKGXPHT-ONGXEEELSA-N 1 0 347.383 -1.204 50 0 EAAARO CCN(CC)C(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)c1c[nH]nc1-n1cnnn1 ZINC000067756795 215205201 /nfs/dbraw/zinc/20/52/01/215205201.db2.gz RVSKPOVYKGXPHT-KOLCDFICSA-N 1 0 347.383 -1.204 50 0 EAAARO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)COc1ccc(-n2cnnn2)cc1 ZINC000067786236 215212570 /nfs/dbraw/zinc/21/25/70/215212570.db2.gz KYLUBOKLSAUENZ-MFKMUULPSA-N 1 0 345.363 -1.285 50 0 EAAARO COc1ccc(S(=O)(=O)NCCNC(=O)[C@@H]2C[C@@H]([NH3+])CN2)cc1 ZINC000067790608 374310242 /nfs/dbraw/zinc/31/02/42/374310242.db2.gz UJFHPGUENOZPGA-MFKMUULPSA-N 1 0 342.421 -1.221 50 0 EAAARO CC(C)NC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)CCN(C)S(C)(=O)=O ZINC000067803848 414839066 /nfs/dbraw/zinc/83/90/66/414839066.db2.gz WIXYVYOHVRKSHP-QWRGUYRKSA-N 1 0 334.442 -1.279 50 0 EAAARO CCNC(=O)[C@@H]1C[C@@H]([NH3+])CN1S(=O)(=O)N1CCN(CC)CC1 ZINC000067804263 374309523 /nfs/dbraw/zinc/30/95/23/374309523.db2.gz 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