smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](CN(C)C(=O)[O-])C(=O)NNC(=O)CC[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000826048800 604214860 /nfs/dbraw/zinc/21/48/60/604214860.db2.gz JPZOCVOVSLAGOC-SDDRHHMPSA-N 0 1 344.412 -0.121 20 50 EBGDMN O=C([O-])NCCCC(=O)NNC(=O)NC[C@@H]1C[N@H+]2CCC[C@@H]2CO1 ZINC000834232797 605818677 /nfs/dbraw/zinc/81/86/77/605818677.db2.gz YHAQCDPYSYKSKL-GHMZBOCLSA-N 0 1 343.384 -0.772 20 50 EBGDMN COC[C@@](C)(O)C(=O)NNc1oc(C(C)C)nc1-c1nn[nH]n1 ZINC000821681922 945804027 /nfs/dbraw/zinc/80/40/27/945804027.db2.gz VOIGLMILRMRYSG-GFCCVEGCSA-N 0 1 325.329 -0.181 20 50 EBGDMN O=C(Cn1cnc(-c2nn[nH]n2)n1)NNc1ccccc1[N+](=O)[O-] ZINC000823131636 946326311 /nfs/dbraw/zinc/32/63/11/946326311.db2.gz KUULDWRXYYHBHY-UHFFFAOYSA-N 0 1 330.268 -0.490 20 50 EBGDMN O=C(Cn1cnc(-c2nn[nH]n2)n1)NN=c1nc[nH]c2ccsc21 ZINC000823131473 946326345 /nfs/dbraw/zinc/32/63/45/946326345.db2.gz 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EBGDMN CC[C@H](NC(=O)[O-])C(=O)NNC(=O)CC[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000827524917 605154052 /nfs/dbraw/zinc/15/40/52/605154052.db2.gz SXJLGDBOADHIHV-AXFHLTTASA-N 0 1 330.385 -0.321 20 50 EBGDMN C[C@H]1C[N@@H+](CCC(=O)[O-])CCN1CC(=O)NNC(=O)c1ccccc1 ZINC000833628447 605245188 /nfs/dbraw/zinc/24/51/88/605245188.db2.gz IJOXEWWMACBBJN-ZDUSSCGKSA-N 0 1 348.403 -0.072 20 50 EBGDMN O=C(CC[NH+]1CCOCC1)NNC(=O)[C@H]1CCCN(C(=O)[O-])C1 ZINC000831431873 605541825 /nfs/dbraw/zinc/54/18/25/605541825.db2.gz DJPOLZPHZWQLBI-NSHDSACASA-N 0 1 328.369 -0.754 20 50 EBGDMN Cc1cc(C(=O)NNC(=O)Cn2cnc(-c3nn[nH]n3)n2)c(C)o1 ZINC000822176604 945971717 /nfs/dbraw/zinc/97/17/17/945971717.db2.gz MQHJPZCXKPCYQO-UHFFFAOYSA-N 0 1 331.296 -0.871 20 50 EBGDMN N#Cc1c(-c2nn[nH]n2)ncn1CC(=O)NNC(=O)c1ccccc1 ZINC000826383106 948182465 /nfs/dbraw/zinc/18/24/65/948182465.db2.gz KJYSSRIQTKBSTB-UHFFFAOYSA-N 0 1 337.303 -0.604 20 50 EBGDMN C[C@@H](C(=O)NNc1ncc(F)cc1F)n1cnc(-c2nn[nH]n2)n1 ZINC001573730974 948586012 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EBGDMN CN1CCN(C)[C@@H](CNC(=O)NNc2cccc(-c3nn[nH]n3)c2)C1 ZINC000736865543 944903207 /nfs/dbraw/zinc/90/32/07/944903207.db2.gz ZEHLOTWOWNAPOG-ZDUSSCGKSA-N 0 1 345.411 -0.261 20 50 EBGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)Cn2cnc(C#N)n2)o1 ZINC000820202309 945375612 /nfs/dbraw/zinc/37/56/12/945375612.db2.gz GRXIHKFCQVXSGE-UHFFFAOYSA-N 0 1 343.311 -0.415 20 50 EBGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@@H]2CCCN2C(N)=O)o1 ZINC000820203633 945382446 /nfs/dbraw/zinc/38/24/46/945382446.db2.gz WZTYHWXVDIUOKK-ZETCQYMHSA-N 0 1 349.355 -0.036 20 50 EBGDMN N#Cc1ccc(C(=O)NNC(=O)C2=S=C(c3nn[nH]n3)C=C2)cc1 ZINC000822823651 946196229 /nfs/dbraw/zinc/19/62/29/946196229.db2.gz WQUITFAIKYGXSS-UHFFFAOYSA-N 0 1 339.340 -0.472 20 50 EBGDMN O=C(C[N@@H+]1C[C@@H]2COC[C@]2(C(=O)[O-])C1)NNC(=O)c1cccs1 ZINC001118569083 957175777 /nfs/dbraw/zinc/17/57/77/957175777.db2.gz QMCWCLOKYINOCB-YMTOWFKASA-N 0 1 339.373 -0.458 20 50 EBGDMN C[C@@H]1C[N@@H+](CC(=O)NNC(=O)c2ccc(C#N)cc2)C[C@H]1C(=O)[O-] ZINC000828438533 601510777 /nfs/dbraw/zinc/51/07/77/601510777.db2.gz DUMBXSDONDXYNJ-ZWNOBZJWSA-N 0 1 330.344 -0.028 20 50 EBGDMN C[C@@H]1C[N@H+](CCC(=O)NNC(=O)CC2CN(C(=O)[O-])C2)C[C@H](C)O1 ZINC000826059441 604058464 /nfs/dbraw/zinc/05/84/64/604058464.db2.gz UWJLECKBNXILQI-PHIMTYICSA-N 0 1 342.396 -0.367 20 50 EBGDMN Cc1c(C=C(C#N)C(=O)NCc2c[nH]nn2)cc(-c2nn[nH]n2)n1C ZINC000822028530 945944398 /nfs/dbraw/zinc/94/43/98/945944398.db2.gz PCHGUIGHGYAZEO-XCVCLJGOSA-N 0 1 338.335 -0.145 20 50 EBGDMN CC(=O)c1cn(CC(=O)NN=c2ccc(-c3nn[nH]n3)c[nH]2)nn1 ZINC001573557927 946934560 /nfs/dbraw/zinc/93/45/60/946934560.db2.gz BJTTVXWBCNUKCJ-UHFFFAOYSA-N 0 1 328.296 -0.801 20 50 EBGDMN C[C@@H]1C[N@H+](CCC(=O)NNC(=O)[C@@H]2CC[C@H]2C(=O)[O-])C[C@H](C)O1 ZINC001589395521 954363245 /nfs/dbraw/zinc/36/32/45/954363245.db2.gz KADSUNPVXPCCTL-WRWGMCAJSA-N 0 1 327.381 -0.256 20 50 EBGDMN Cn1cc([C@@H]2C[C@@H](C(=O)[O-])C[N@H+](CC(=O)NNC(=O)C3CC3)C2)cn1 ZINC001605488272 973617356 /nfs/dbraw/zinc/61/73/56/973617356.db2.gz GENMCMOLTSNZNI-VXGBXAGGSA-N 0 1 349.391 -0.532 20 50 EBGDMN Cn1cc([C@@H]2C[C@@H](C(=O)[O-])C[N@@H+](CC(=O)NNC(=O)C3CC3)C2)cn1 ZINC001605488272 973617362 /nfs/dbraw/zinc/61/73/62/973617362.db2.gz GENMCMOLTSNZNI-VXGBXAGGSA-N 0 1 349.391 -0.532 20 50 EBGDMN CC[C@@](COC)([NH2+]CC(=O)NNC(=O)c1ccc(C#N)cc1)C(=O)[O-] ZINC001595194035 979895710 /nfs/dbraw/zinc/89/57/10/979895710.db2.gz CNKVEGLGWKYPGY-INIZCTEOSA-N 0 1 348.359 -0.211 20 50 EBGDMN Cc1c(NNC(=O)Cn2cnc(-c3nn[nH]n3)n2)cccc1[N+](=O)[O-] ZINC000826243129 607396201 /nfs/dbraw/zinc/39/62/01/607396201.db2.gz VSHCVKBKCQJHSR-UHFFFAOYSA-N 0 1 344.295 -0.182 20 50 EBGDMN O=C([O-])NCCCC(=O)NNC(=O)NC[C@H]1C[N@H+]2CCC[C@H]2CO1 ZINC000834232800 605818553 /nfs/dbraw/zinc/81/85/53/605818553.db2.gz YHAQCDPYSYKSKL-QWRGUYRKSA-N 0 1 343.384 -0.772 20 50 EBGDMN COCCCNC(=O)NNC(=O)c1cc(-c2nn[nH]n2)cs1 ZINC000821687868 945813017 /nfs/dbraw/zinc/81/30/17/945813017.db2.gz SNGCSGCJLUGYMA-UHFFFAOYSA-N 0 1 325.354 -0.091 20 50 EBGDMN O=C([O-])[C@@H]1CC[C@@H]1C(=O)NNC(=O)[C@@H]1CC[N@@H+]1C1CCOCC1 ZINC001594782915 953650929 /nfs/dbraw/zinc/65/09/29/953650929.db2.gz NLDZLSDNDNXTQH-TUAOUCFPSA-N 0 1 325.365 -0.502 20 50 EBGDMN O=C([O-])[C@@H]1CC[C@@H]1C(=O)NNC(=O)[C@@H]1CC[N@H+]1C1CCOCC1 ZINC001594782915 953650932 /nfs/dbraw/zinc/65/09/32/953650932.db2.gz NLDZLSDNDNXTQH-TUAOUCFPSA-N 0 1 325.365 -0.502 20 50 EBGDMN O=C([O-])[C@@H](C(=O)NNC(=O)[C@H]1CC[N@@H+]1C1CCOCC1)C1CC1 ZINC001594836285 954027446 /nfs/dbraw/zinc/02/74/46/954027446.db2.gz SPVVNFQLWGEDOL-VXGBXAGGSA-N 0 1 325.365 -0.502 20 50 EBGDMN O=C([O-])[C@@H](C(=O)NNC(=O)[C@H]1CC[N@H+]1C1CCOCC1)C1CC1 ZINC001594836285 954027456 /nfs/dbraw/zinc/02/74/56/954027456.db2.gz SPVVNFQLWGEDOL-VXGBXAGGSA-N 0 1 325.365 -0.502 20 50 EBGDMN Cc1csc(CC(=O)NNC(=O)C[N@H+]2CC[C@H](C(=O)[O-])C2)n1 ZINC000818976729 955427230 /nfs/dbraw/zinc/42/72/30/955427230.db2.gz FRCQWPUGROUEQV-VIFPVBQESA-N 0 1 326.378 -0.452 20 50 EBGDMN O=C([O-])CCC[NH+]1CCC(=NNC(=O)[C@H]2CCS(=O)(=O)C2)CC1 ZINC000739672789 978648809 /nfs/dbraw/zinc/64/88/09/978648809.db2.gz YHAAHNVYMOOKKF-NSHDSACASA-N 0 1 345.421 -0.146 20 50 EBGDMN C[C@H](CNC(=O)NNC(=O)C(=O)[O-])[N@@H+]1CCc2sccc2C1 ZINC001592675700 979089409 /nfs/dbraw/zinc/08/94/09/979089409.db2.gz FDKOOMMHUNRACA-MRVPVSSYSA-N 0 1 326.378 -0.090 20 50 EBGDMN C[C@H](CNC(=O)NNC(=O)C(=O)[O-])[N@H+]1CCc2sccc2C1 ZINC001592675700 979089414 /nfs/dbraw/zinc/08/94/14/979089414.db2.gz FDKOOMMHUNRACA-MRVPVSSYSA-N 0 1 326.378 -0.090 20 50 EBGDMN O=C([O-])NCC(=O)NNC(=O)N[C@H]1CCCC[C@@H]1[NH+]1CCOCC1 ZINC000834202127 605533934 /nfs/dbraw/zinc/53/39/34/605533934.db2.gz POHZRJAPSTYPPQ-QWRGUYRKSA-N 0 1 343.384 -0.772 20 50 EBGDMN CC(C)[C@H](NC(=O)[O-])C(=O)NNC(=O)CC[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000736806463 978357140 /nfs/dbraw/zinc/35/71/40/978357140.db2.gz CMYICZKRBBNFTA-LOWVWBTDSA-N 0 1 344.412 -0.075 20 50 EBGDMN C[NH+](C)CC(=O)NNC(=O)C(=O)Nc1cccc(F)c1C(=O)[O-] ZINC001598196356 990801426 /nfs/dbraw/zinc/80/14/26/990801426.db2.gz FEFSERLWNFWVNX-UHFFFAOYSA-N 0 1 326.284 -0.829 20 50 EBGDMN C[NH+](C)CC(=O)NNC(=O)C(=O)Nc1cc(C(=O)[O-])cnc1Cl ZINC001598197022 990803894 /nfs/dbraw/zinc/80/38/94/990803894.db2.gz NTRKSVNHEBWTIG-UHFFFAOYSA-N 0 1 343.727 -0.919 20 50 EBGDMN N#Cc1cccc(C(=O)NNC(=O)C[N@H+]2CC[C@@H](CNC(=O)[O-])C2)c1 ZINC000831145797 603558065 /nfs/dbraw/zinc/55/80/65/603558065.db2.gz AEFSORPVKQEHRE-LBPRGKRZSA-N 0 1 345.359 -0.091 20 50 EBGDMN N#Cc1cccc(C(=O)NNC(=O)C[N@@H+]2CC[C@@H](CNC(=O)[O-])C2)c1 ZINC000831145797 603558066 /nfs/dbraw/zinc/55/80/66/603558066.db2.gz AEFSORPVKQEHRE-LBPRGKRZSA-N 0 1 345.359 -0.091 20 50 EBGDMN C[N@H+](CCCNC(=O)[O-])CC(=O)NNC(=O)c1cccc(C#N)c1 ZINC000828302999 603563578 /nfs/dbraw/zinc/56/35/78/603563578.db2.gz WRQQFLALKQOVJP-UHFFFAOYSA-N 0 1 333.348 -0.091 20 50 EBGDMN C[N@@H+](CCCNC(=O)[O-])CC(=O)NNC(=O)c1cccc(C#N)c1 ZINC000828302999 603563580 /nfs/dbraw/zinc/56/35/80/603563580.db2.gz WRQQFLALKQOVJP-UHFFFAOYSA-N 0 1 333.348 -0.091 20 50 EBGDMN C[C@H](CN(C)C(=O)[O-])C(=O)NNC(=O)CC[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000826048802 604214702 /nfs/dbraw/zinc/21/47/02/604214702.db2.gz JPZOCVOVSLAGOC-UTUOFQBUSA-N 0 1 344.412 -0.121 20 50 EBGDMN O=C([O-])NCC(=O)NNC(=O)N[C@@H]1CCCC[C@@H]1[NH+]1CCOCC1 ZINC000834202126 605534162 /nfs/dbraw/zinc/53/41/62/605534162.db2.gz POHZRJAPSTYPPQ-MNOVXSKESA-N 0 1 343.384 -0.772 20 50 EBGDMN O=C([O-])NCCCC(=O)NNC(=O)N[C@H]1CC[N@H+]2CCCC[C@H]12 ZINC000834232453 605818379 /nfs/dbraw/zinc/81/83/79/605818379.db2.gz QTUXQWMTHIUHFQ-WDEREUQCSA-N 0 1 327.385 -0.009 20 50 EBGDMN O=C([O-])NCCCC(=O)NNC(=O)N[C@@H]1CC[N@H+]2CCCC[C@@H]12 ZINC000834232448 605818516 /nfs/dbraw/zinc/81/85/16/605818516.db2.gz QTUXQWMTHIUHFQ-MNOVXSKESA-N 0 1 327.385 -0.009 20 50 EBGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@H](O)C(C)(C)O)o1 ZINC001574424490 948852495 /nfs/dbraw/zinc/85/24/95/948852495.db2.gz NGWMCJZYFUCUAQ-ZETCQYMHSA-N 0 1 325.329 -0.447 20 50 EBGDMN Cc1cccc(C(=O)NNC(=O)C[N@H+]2C[C@H]3COC[C@@]3(C(=O)[O-])C2)c1 ZINC001594387632 958690634 /nfs/dbraw/zinc/69/06/34/958690634.db2.gz HVKHMOKBXVTCBV-GUYCJALGSA-N 0 1 347.371 -0.211 20 50 EBGDMN C[NH+](C)CC(=O)NNC(=O)[C@H](CC(=O)[O-])NC(=O)OC(C)(C)C ZINC001598196853 990802733 /nfs/dbraw/zinc/80/27/33/990802733.db2.gz LZQSKPJQGGTJGI-QMMMGPOBSA-N 0 1 332.357 -0.937 20 50 EBGDMN N#Cc1ccc(C(=O)NNC(=O)C[N@H+]2CC[C@@H](CNC(=O)[O-])C2)cc1 ZINC000831122722 603558093 /nfs/dbraw/zinc/55/80/93/603558093.db2.gz PUPMXJLIZILSRE-LBPRGKRZSA-N 0 1 345.359 -0.091 20 50 EBGDMN N#Cc1ccc(C(=O)NNC(=O)C[N@@H+]2CC[C@@H](CNC(=O)[O-])C2)cc1 ZINC000831122722 603558094 /nfs/dbraw/zinc/55/80/94/603558094.db2.gz PUPMXJLIZILSRE-LBPRGKRZSA-N 0 1 345.359 -0.091 20 50 EBGDMN CC(C)CC(=O)NNC(=O)[C@@H](C)[NH+]1CCC([C@@H](O)C(=O)[O-])CC1 ZINC000833473688 604976019 /nfs/dbraw/zinc/97/60/19/604976019.db2.gz NAKXAAUFRAGDPR-ZWNOBZJWSA-N 0 1 329.397 -0.274 20 50 EBGDMN CCCN(C)CC(=O)NNC(=O)COc1ccc(-c2nn[nH]n2)cc1 ZINC000736472870 944830381 /nfs/dbraw/zinc/83/03/81/944830381.db2.gz VFAYVBJJAWNCED-UHFFFAOYSA-N 0 1 347.379 -0.265 20 50 EBGDMN COC[C@]1(C(=O)[O-])CC[N@@H+](CC(=O)NNC(=O)c2cccs2)C1 ZINC000391946674 968194885 /nfs/dbraw/zinc/19/48/85/968194885.db2.gz WTSMGWQIIMELQO-AWEZNQCLSA-N 0 1 341.389 -0.068 20 50 EBGDMN C[C@@H](CC(=O)[O-])CC(=O)NNC(=O)[C@H]1CC[N@@H+]1C1CCOCC1 ZINC001592391121 977935442 /nfs/dbraw/zinc/93/54/42/977935442.db2.gz BVIFTANBSVLSOW-ZYHUDNBSSA-N 0 1 327.381 -0.112 20 50 EBGDMN C[C@@H](CC(=O)[O-])CC(=O)NNC(=O)[C@H]1CC[N@H+]1C1CCOCC1 ZINC001592391121 977935450 /nfs/dbraw/zinc/93/54/50/977935450.db2.gz BVIFTANBSVLSOW-ZYHUDNBSSA-N 0 1 327.381 -0.112 20 50 EBGDMN Cc1csc(CC(=O)NNC(=O)C[N@@H+]2CCC[C@H](C(=O)[O-])C2)n1 ZINC000738336666 978520904 /nfs/dbraw/zinc/52/09/04/978520904.db2.gz KZLMBKPLMGAQBC-JTQLQIEISA-N 0 1 340.405 -0.062 20 50 EBGDMN Cc1csc(CC(=O)NNC(=O)C[N@H+]2CCC[C@H](C(=O)[O-])C2)n1 ZINC000738336666 978520906 /nfs/dbraw/zinc/52/09/06/978520906.db2.gz KZLMBKPLMGAQBC-JTQLQIEISA-N 0 1 340.405 -0.062 20 50 EBGDMN Cc1csc(CC(=O)NNC(=O)C[N@@H+]2CCC[C@@H](C(=O)[O-])C2)n1 ZINC000738336667 978521019 /nfs/dbraw/zinc/52/10/19/978521019.db2.gz KZLMBKPLMGAQBC-SNVBAGLBSA-N 0 1 340.405 -0.062 20 50 EBGDMN Cc1csc(CC(=O)NNC(=O)C[N@H+]2CCC[C@@H](C(=O)[O-])C2)n1 ZINC000738336667 978521022 /nfs/dbraw/zinc/52/10/22/978521022.db2.gz KZLMBKPLMGAQBC-SNVBAGLBSA-N 0 1 340.405 -0.062 20 50 EBGDMN C[C@H]1C[N@@H+](CCC(=O)[O-])CCN1C(=O)NNC(=O)Cc1cccnc1 ZINC001594518719 985931956 /nfs/dbraw/zinc/93/19/56/985931956.db2.gz CPDVLDREJGMKLB-LBPRGKRZSA-N 0 1 349.391 -0.154 20 50 EBGDMN C[NH+]1CCN(C(=O)NNC(=O)c2ccsc2CC(=O)[O-])CC1 ZINC001598609015 993730845 /nfs/dbraw/zinc/73/08/45/993730845.db2.gz IWNWRWPXSQLSET-UHFFFAOYSA-N 0 1 326.378 -0.023 20 50 EBGDMN C[C@H]1C[N@@H+](CC(=O)NNC(=O)c2ccc(C#N)cc2)C[C@@H]1C(=O)[O-] ZINC000828438530 601510550 /nfs/dbraw/zinc/51/05/50/601510550.db2.gz DUMBXSDONDXYNJ-GWCFXTLKSA-N 0 1 330.344 -0.028 20 50 EBGDMN N#Cc1ccc(C(=O)NNC(=O)C[N@H+]2CC[C@H](CNC(=O)[O-])C2)cc1 ZINC000831122721 603558199 /nfs/dbraw/zinc/55/81/99/603558199.db2.gz PUPMXJLIZILSRE-GFCCVEGCSA-N 0 1 345.359 -0.091 20 50 EBGDMN N#Cc1ccc(C(=O)NNC(=O)C[N@@H+]2CC[C@H](CNC(=O)[O-])C2)cc1 ZINC000831122721 603558200 /nfs/dbraw/zinc/55/82/00/603558200.db2.gz PUPMXJLIZILSRE-GFCCVEGCSA-N 0 1 345.359 -0.091 20 50 EBGDMN CCc1ccc(C(=O)NNC(=O)Cn2cnc(-c3nn[nH]n3)n2)cc1 ZINC000821476256 945704933 /nfs/dbraw/zinc/70/49/33/945704933.db2.gz KEACSRQPASEZCY-UHFFFAOYSA-N 0 1 341.335 -0.518 20 50 EBGDMN C[NH+](C)CC(=O)NNC(=O)C(=O)Nc1ccc(C(=O)[O-])cc1F ZINC001593691984 954045319 /nfs/dbraw/zinc/04/53/19/954045319.db2.gz JVJDTCGJQRPZDH-UHFFFAOYSA-N 0 1 326.284 -0.829 20 50 EBGDMN C[NH+](C)CC(=O)NNC(=O)C1=NN(c2ccccc2)[C@H](C(=O)[O-])C1 ZINC000739607674 955254632 /nfs/dbraw/zinc/25/46/32/955254632.db2.gz NXUKCHANTDTCRJ-LBPRGKRZSA-N 0 1 333.348 -0.585 20 50 EBGDMN Cc1csc(CC(=O)NNC(=O)C[N@@H+](C)CCCC(=O)[O-])n1 ZINC001605381586 973345264 /nfs/dbraw/zinc/34/52/64/973345264.db2.gz ZCJGKXHVPNGXNE-UHFFFAOYSA-N 0 1 328.394 -0.062 20 50 EBGDMN C[NH+](C)CC(=O)NNC(=O)C(=O)Nc1ccc(F)c(C(=O)[O-])c1 ZINC001598197133 990804670 /nfs/dbraw/zinc/80/46/70/990804670.db2.gz VVUAFAJYWXFNPN-UHFFFAOYSA-N 0 1 326.284 -0.829 20 50 EBGDMN Cc1[nH+]ccn1-c1ccc(CNC(=O)NNC(=O)CNC(=O)[O-])cn1 ZINC000833916775 605505622 /nfs/dbraw/zinc/50/56/22/605505622.db2.gz BAOFXWULTIEBEQ-UHFFFAOYSA-N 0 1 347.335 -0.326 20 50 EBGDMN Cc1[nH+]ccn1-c1ncccc1CNC(=O)NNC(=O)CNC(=O)[O-] ZINC000833918343 605509369 /nfs/dbraw/zinc/50/93/69/605509369.db2.gz NHWDNTNWRQUJDF-UHFFFAOYSA-N 0 1 347.335 -0.326 20 50 EBGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)C2(NC(N)=O)CC2)o1 ZINC000824352829 608447516 /nfs/dbraw/zinc/44/75/16/608447516.db2.gz PLXATRGHQCTFAG-UHFFFAOYSA-N 0 1 335.328 -0.378 20 50 EBGDMN N#Cc1cc(Cl)nc(NNC(=O)Cn2cnc(-c3nn[nH]n3)n2)c1 ZINC000826383511 608581832 /nfs/dbraw/zinc/58/18/32/608581832.db2.gz DSGICRKYVJTQIK-UHFFFAOYSA-N 0 1 345.714 -0.478 20 50 EBGDMN C[C@H]1CCN(CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C1 ZINC000820722726 945537802 /nfs/dbraw/zinc/53/78/02/945537802.db2.gz MTNJVHGBAJCIHS-JTQLQIEISA-N 0 1 329.364 -0.031 20 50 EBGDMN C[C@@H]1C[N@H+](CCC(=O)NNC(=O)CSCC(=O)[O-])C[C@H](C)O1 ZINC000739183443 955252229 /nfs/dbraw/zinc/25/22/29/955252229.db2.gz SGIMUQSGXXYINX-AOOOYVTPSA-N 0 1 333.410 -0.549 20 50 EBGDMN C[NH+](C)CC(=O)NNC(=O)C1=NN(c2ccccc2)[C@@H](C(=O)[O-])C1 ZINC000739607671 955254686 /nfs/dbraw/zinc/25/46/86/955254686.db2.gz NXUKCHANTDTCRJ-GFCCVEGCSA-N 0 1 333.348 -0.585 20 50 EBGDMN Cc1ccc(C(=O)NNC(=O)C[NH2+]C2(C(=O)[O-])CCOCC2)cc1 ZINC001594347220 958327329 /nfs/dbraw/zinc/32/73/29/958327329.db2.gz ZMDRTKBDYOSHSW-UHFFFAOYSA-N 0 1 335.360 -0.021 20 50 EBGDMN COc1cc(F)cc(NNC(=O)Cn2cnc(-c3nn[nH]n3)n2)c1 ZINC000826180482 607402258 /nfs/dbraw/zinc/40/22/58/607402258.db2.gz JNNJMCNWSRNUHC-UHFFFAOYSA-N 0 1 333.287 -0.251 20 50 EBGDMN Cc1csc(CC(=O)NNC(=O)C[N@@H+]2C[C@H](C)[C@@H](C(=O)[O-])C2)n1 ZINC000832989277 601540703 /nfs/dbraw/zinc/54/07/03/601540703.db2.gz IZEGQHPOLALYSH-WPRPVWTQSA-N 0 1 340.405 -0.206 20 50 EBGDMN C[C@H](CC(=O)NNC(=O)CC[N@@H+]1C[C@@H](C)O[C@@H](C)C1)NC(=O)[O-] ZINC000824671836 603435027 /nfs/dbraw/zinc/43/50/27/603435027.db2.gz MLVGTKIIEQWXLP-MXWKQRLJSA-N 0 1 330.385 -0.321 20 50 EBGDMN Cc1ncc(C(=O)NNC(=O)COc2ccc(-c3nn[nH]n3)cc2)[nH]1 ZINC000826323416 607866210 /nfs/dbraw/zinc/86/62/10/607866210.db2.gz CXZVGVHCVAJUGJ-UHFFFAOYSA-N 0 1 342.319 -0.262 20 50 EBGDMN O=C([O-])c1ccc(C(=O)NNC(=O)[C@@H]2CC[N@@H+]2C2CCOCC2)cn1 ZINC001601553790 971014292 /nfs/dbraw/zinc/01/42/92/971014292.db2.gz VFTHZAXBALPTTQ-ZDUSSCGKSA-N 0 1 348.359 -0.206 20 50 EBGDMN O=C([O-])c1ccc(C(=O)NNC(=O)[C@@H]2CC[N@H+]2C2CCOCC2)cn1 ZINC001601553790 971014303 /nfs/dbraw/zinc/01/43/03/971014303.db2.gz VFTHZAXBALPTTQ-ZDUSSCGKSA-N 0 1 348.359 -0.206 20 50 EBGDMN Cc1c(C=C(C#N)C(=O)NCc2nn[nH]n2)cc(-c2nn[nH]n2)n1C ZINC000737213889 945008758 /nfs/dbraw/zinc/00/87/58/945008758.db2.gz YFOWLKFMRANQQM-YCRREMRBSA-N 0 1 339.323 -0.750 20 50 EBGDMN C[C@H]1CCN(CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C1 ZINC000820723223 945537215 /nfs/dbraw/zinc/53/72/15/945537215.db2.gz XSOKKSGAVURCTB-JTQLQIEISA-N 0 1 329.364 -0.031 20 50 EBGDMN C[NH+](C)CC(=O)N[N-]C(=O)c1c(F)cc(-c2nn[nH]n2)cc1F ZINC000821583376 945725371 /nfs/dbraw/zinc/72/53/71/945725371.db2.gz SVSSEWJIJVNARV-UHFFFAOYSA-N 0 1 325.279 -0.533 20 50 EBGDMN Cc1cccc(C(=O)NNC(=O)Cn2cnc(-c3nn[nH]n3)n2)c1 ZINC000822284307 946046551 /nfs/dbraw/zinc/04/65/51/946046551.db2.gz OBFGGQOAVKVQFH-UHFFFAOYSA-N 0 1 327.308 -0.772 20 50 EBGDMN C[C@@H](CC(=O)NNC(=O)CC[N@@H+]1C[C@@H](C)O[C@@H](C)C1)NC(=O)[O-] ZINC000824671834 603435088 /nfs/dbraw/zinc/43/50/88/603435088.db2.gz MLVGTKIIEQWXLP-GARJFASQSA-N 0 1 330.385 -0.321 20 50 EBGDMN CC(C)CC(=O)NNC(=O)[C@@H](C)[NH+]1CCC([C@H](O)C(=O)[O-])CC1 ZINC000833473687 604975669 /nfs/dbraw/zinc/97/56/69/604975669.db2.gz NAKXAAUFRAGDPR-MFKMUULPSA-N 0 1 329.397 -0.274 20 50 EBGDMN C[C@@H](C[NH+]1CCOCC1)C(=O)NNC(=O)[C@@H]1CCCN(C(=O)[O-])C1 ZINC000824907200 605159026 /nfs/dbraw/zinc/15/90/26/605159026.db2.gz JIZCGZGFODSECD-NWDGAFQWSA-N 0 1 342.396 -0.508 20 50 EBGDMN C[C@H](CC(=O)[O-])CC(=O)NNC(=O)[C@@H]1CC[N@@H+]1C1CCOCC1 ZINC001592391119 977935534 /nfs/dbraw/zinc/93/55/34/977935534.db2.gz BVIFTANBSVLSOW-JQWIXIFHSA-N 0 1 327.381 -0.112 20 50 EBGDMN C[C@H](CC(=O)[O-])CC(=O)NNC(=O)[C@@H]1CC[N@H+]1C1CCOCC1 ZINC001592391119 977935546 /nfs/dbraw/zinc/93/55/46/977935546.db2.gz BVIFTANBSVLSOW-JQWIXIFHSA-N 0 1 327.381 -0.112 20 50 EBGDMN O=C(Cn1cnc(-c2nn[nH]n2)n1)NNc1ccc([N+](=O)[O-])cc1 ZINC000826425560 607712163 /nfs/dbraw/zinc/71/21/63/607712163.db2.gz JSUUESMCKMSVOV-UHFFFAOYSA-N 0 1 330.268 -0.490 20 50 EBGDMN O=C([O-])NCCCC(=O)NNC(=O)N[C@@H]1CC[N@H+]2CCCC[C@H]12 ZINC000834232447 605818392 /nfs/dbraw/zinc/81/83/92/605818392.db2.gz QTUXQWMTHIUHFQ-GHMZBOCLSA-N 0 1 327.385 -0.009 20 50 EBGDMN O=C([O-])NCCCC(=O)NNC(=O)N[C@@H]1CC[N@@H+](CC2CC2)C1 ZINC000834231059 605820079 /nfs/dbraw/zinc/82/00/79/605820079.db2.gz GGPFTOBQXHMDCS-LLVKDONJSA-N 0 1 327.385 -0.151 20 50 EBGDMN O=C([O-])c1ccc(C(=O)NNC(=O)[C@H]2CC[N@@H+]2C2CCOCC2)cn1 ZINC001601553789 971014512 /nfs/dbraw/zinc/01/45/12/971014512.db2.gz VFTHZAXBALPTTQ-CYBMUJFWSA-N 0 1 348.359 -0.206 20 50 EBGDMN O=C([O-])c1ccc(C(=O)NNC(=O)[C@H]2CC[N@H+]2C2CCOCC2)cn1 ZINC001601553789 971014520 /nfs/dbraw/zinc/01/45/20/971014520.db2.gz VFTHZAXBALPTTQ-CYBMUJFWSA-N 0 1 348.359 -0.206 20 50 EBGDMN O=C([O-])[C@@H]1CC[N@H+](CC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)C1 ZINC000819151355 955435844 /nfs/dbraw/zinc/43/58/44/955435844.db2.gz AODYKNXCXHDSRN-SNVBAGLBSA-N 0 1 336.304 -0.238 20 50 EBGDMN O=C([O-])[C@@H]1CC[N@@H+](CC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)C1 ZINC000819151355 955435850 /nfs/dbraw/zinc/43/58/50/955435850.db2.gz AODYKNXCXHDSRN-SNVBAGLBSA-N 0 1 336.304 -0.238 20 50 EBGDMN C[C@@H]1C[N@@H+](CCC(=O)[O-])CCN1C(=O)NNC(=O)Cc1cccnc1 ZINC001594518718 985933115 /nfs/dbraw/zinc/93/31/15/985933115.db2.gz CPDVLDREJGMKLB-GFCCVEGCSA-N 0 1 349.391 -0.154 20 50 EBGDMN C[NH+]1CCN(C(=O)NNC(=O)c2cccc(OCC(=O)[O-])c2)CC1 ZINC001598609949 993749669 /nfs/dbraw/zinc/74/96/69/993749669.db2.gz OKAZMQRVDFZVEK-UHFFFAOYSA-N 0 1 336.348 -0.248 20 50 EBGDMN CO[C@@]1(C(=O)[O-])CC[N@H+](CC(=O)NNC(=O)c2ccc(C#N)cc2)C1 ZINC001599076191 996871137 /nfs/dbraw/zinc/87/11/37/996871137.db2.gz JEVHQBUBMWWTHG-INIZCTEOSA-N 0 1 346.343 -0.505 20 50 EBGDMN CO[C@@]1(C(=O)[O-])CC[N@@H+](CC(=O)NNC(=O)c2ccc(C#N)cc2)C1 ZINC001599076191 996871149 /nfs/dbraw/zinc/87/11/49/996871149.db2.gz JEVHQBUBMWWTHG-INIZCTEOSA-N 0 1 346.343 -0.505 20 50 EBGDMN Cc1csc(CC(=O)NNC(=O)C[N@H+]2CC[C@@](C)(C(=O)[O-])C2)n1 ZINC000832990010 601953979 /nfs/dbraw/zinc/95/39/79/601953979.db2.gz ZJSZVPPWJVHDOG-CQSZACIVSA-N 0 1 340.405 -0.062 20 50 EBGDMN Cc1c(C=C(C#N)C(=O)Nc2nn[nH]n2)cc(-c2nn[nH]n2)n1C ZINC000737213244 945000245 /nfs/dbraw/zinc/00/02/45/945000245.db2.gz RCCLEYURNCFLQG-BAQGIRSFSA-N 0 1 325.296 -0.428 20 50 EBGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@H]2CN(C)CCO2)o1 ZINC000820202054 945375898 /nfs/dbraw/zinc/37/58/98/945375898.db2.gz 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