smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cnc2c1c(=O)n(CC(=O)N1CC[NH+](Cc3ccc(C#N)cc3)CC1)c(=O)n2C ZINC000015742162 1069555307 /nfs/dbraw/zinc/55/53/07/1069555307.db2.gz XXJYBGLCXXNCNR-UHFFFAOYSA-N 1 2 421.461 -0.350 20 30 HBEDLO Cn1c2ncn(CC(=O)N3CC[NH+](Cc4ccc(C#N)cc4)CC3)c2c(=O)n(C)c1=O ZINC000015742302 1069555259 /nfs/dbraw/zinc/55/52/59/1069555259.db2.gz DLNFWBWQGNACPT-UHFFFAOYSA-N 1 2 421.461 -0.350 20 30 HBEDLO N#CCc1ccc(OC[C@H](O)C[NH+]2CCN(C(=O)CN3CCOCC3)CC2)cc1 ZINC000022091371 1071480409 /nfs/dbraw/zinc/48/04/09/1071480409.db2.gz IJLXISYAADVCNT-LJQANCHMSA-N 1 2 402.495 -0.031 20 30 HBEDLO N#CCc1ccc(OC[C@@H](O)C[NH+]2CCN(C(=O)CN3CCOCC3)CC2)cc1 ZINC000022091376 1071480454 /nfs/dbraw/zinc/48/04/54/1071480454.db2.gz IJLXISYAADVCNT-IBGZPJMESA-N 1 2 402.495 -0.031 20 30 HBEDLO N#CCc1ccc(OC[C@H](O)C[NH+]2CCN(CC(=O)N3CCOCC3)CC2)cc1 ZINC000025867958 1071265379 /nfs/dbraw/zinc/26/53/79/1071265379.db2.gz AZHQXRNOJRJVKV-LJQANCHMSA-N 1 2 402.495 -0.031 20 30 HBEDLO N#CCc1ccc(OC[C@@H](O)C[NH+]2CCN(CC(=O)N3CCOCC3)CC2)cc1 ZINC000025867963 1071265423 /nfs/dbraw/zinc/26/54/23/1071265423.db2.gz AZHQXRNOJRJVKV-IBGZPJMESA-N 1 2 402.495 -0.031 20 30 HBEDLO Cn1c2ncn(CC[NH+]3CCN(c4oc(C5CC5)nc4C#N)CC3)c2c(=O)n(C)c1=O ZINC000029226855 1070649634 /nfs/dbraw/zinc/64/96/34/1070649634.db2.gz ATYUPSRBHSDXLR-UHFFFAOYSA-N 1 2 424.465 -0.007 20 30 HBEDLO Cc1nc(C#N)c(N2CCN(C(=O)C[N@H+]3CCCC[C@@H]3CNS(C)(=O)=O)CC2)o1 ZINC000029721129 1070696640 /nfs/dbraw/zinc/69/66/40/1070696640.db2.gz LDOYFLFLUFSAJX-OAHLLOKOSA-N 1 2 424.527 -0.093 20 30 HBEDLO Cc1nc(C#N)c(N2CCN(C(=O)C[N@@H+]3CCCC[C@@H]3CNS(C)(=O)=O)CC2)o1 ZINC000029721129 1070696637 /nfs/dbraw/zinc/69/66/37/1070696637.db2.gz LDOYFLFLUFSAJX-OAHLLOKOSA-N 1 2 424.527 -0.093 20 30 HBEDLO Cc1nc(C#N)c(N2CCN(C(=O)C[N@H+]3CCCC[C@H]3CNS(C)(=O)=O)CC2)o1 ZINC000029721130 1070697266 /nfs/dbraw/zinc/69/72/66/1070697266.db2.gz LDOYFLFLUFSAJX-HNNXBMFYSA-N 1 2 424.527 -0.093 20 30 HBEDLO Cc1nc(C#N)c(N2CCN(C(=O)C[N@@H+]3CCCC[C@H]3CNS(C)(=O)=O)CC2)o1 ZINC000029721130 1070697260 /nfs/dbraw/zinc/69/72/60/1070697260.db2.gz LDOYFLFLUFSAJX-HNNXBMFYSA-N 1 2 424.527 -0.093 20 30 HBEDLO C[C@@H](Oc1ccccc1C#N)C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000030694961 1071558723 /nfs/dbraw/zinc/55/87/23/1071558723.db2.gz OIVFFIRNNABBSB-MRXNPFEDSA-N 1 2 421.523 -0.038 20 30 HBEDLO C[C@H](Oc1ccccc1C#N)C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000030694966 1071558697 /nfs/dbraw/zinc/55/86/97/1071558697.db2.gz OIVFFIRNNABBSB-INIZCTEOSA-N 1 2 421.523 -0.038 20 30 HBEDLO CC(C)[N@@H+](CC(N)=O)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000031345916 1071577324 /nfs/dbraw/zinc/57/73/24/1071577324.db2.gz PDZCCQOSLSYZRB-UHFFFAOYSA-N 1 2 407.496 -0.413 20 30 HBEDLO CC(C)[N@H+](CC(N)=O)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000031345916 1071577321 /nfs/dbraw/zinc/57/73/21/1071577321.db2.gz PDZCCQOSLSYZRB-UHFFFAOYSA-N 1 2 407.496 -0.413 20 30 HBEDLO CN(C)C(=O)CN1CCN(C(=O)CN2CC[NH+](Cc3ccc(C#N)cc3)CC2)CC1 ZINC000049971053 1068378793 /nfs/dbraw/zinc/37/87/93/1068378793.db2.gz FVBZLUOJTICJLQ-UHFFFAOYSA-N 1 2 412.538 -0.092 20 30 HBEDLO CC(C)[C@@](C)(C#N)NC(=O)CN1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000051768257 1068704369 /nfs/dbraw/zinc/70/43/69/1068704369.db2.gz CQADUASQXCQNMM-QGZVFWFLSA-N 1 2 400.549 -0.849 20 30 HBEDLO CC(C)[C@](C)(C#N)NC(=O)CN1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000051768258 1068704657 /nfs/dbraw/zinc/70/46/57/1068704657.db2.gz CQADUASQXCQNMM-KRWDZBQOSA-N 1 2 400.549 -0.849 20 30 HBEDLO CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000051768332 1069389874 /nfs/dbraw/zinc/38/98/74/1069389874.db2.gz VIZMIVYRHMMKFW-SJLPKXTDSA-N 1 2 414.576 -0.461 20 30 HBEDLO CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000051768333 1069389796 /nfs/dbraw/zinc/38/97/96/1069389796.db2.gz VIZMIVYRHMMKFW-AEFFLSMTSA-N 1 2 414.576 -0.461 20 30 HBEDLO CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000051768334 1069389729 /nfs/dbraw/zinc/38/97/29/1069389729.db2.gz VIZMIVYRHMMKFW-FUHWJXTLSA-N 1 2 414.576 -0.461 20 30 HBEDLO CC(C)[C@](C)(C#N)NC(=O)[C@H](C)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000051768335 1068704605 /nfs/dbraw/zinc/70/46/05/1068704605.db2.gz VIZMIVYRHMMKFW-WMZOPIPTSA-N 1 2 414.576 -0.461 20 30 HBEDLO C=C(C)CN(CC)C(=O)[C@@H](C)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000051768576 1068704587 /nfs/dbraw/zinc/70/45/87/1068704587.db2.gz YOISGNFFTSDROZ-QGZVFWFLSA-N 1 2 401.577 -0.091 20 30 HBEDLO C=C(C)CN(CC)C(=O)[C@H](C)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000051768577 1068704427 /nfs/dbraw/zinc/70/44/27/1068704427.db2.gz YOISGNFFTSDROZ-KRWDZBQOSA-N 1 2 401.577 -0.091 20 30 HBEDLO Cc1nc(C#N)c(N2CCN(C(=O)C[N@H+]3CCC[C@H](NS(C)(=O)=O)C3)CC2)o1 ZINC000052671683 1069195962 /nfs/dbraw/zinc/19/59/62/1069195962.db2.gz JZOSNZRUPLJMRP-AWEZNQCLSA-N 1 2 410.500 -0.483 20 30 HBEDLO Cc1nc(C#N)c(N2CCN(C(=O)C[N@@H+]3CCC[C@H](NS(C)(=O)=O)C3)CC2)o1 ZINC000052671683 1069195937 /nfs/dbraw/zinc/19/59/37/1069195937.db2.gz JZOSNZRUPLJMRP-AWEZNQCLSA-N 1 2 410.500 -0.483 20 30 HBEDLO Cc1nc(C#N)c(N2CCN(C(=O)C[N@H+]3CCC[C@@H](NS(C)(=O)=O)C3)CC2)o1 ZINC000052671685 1069196096 /nfs/dbraw/zinc/19/60/96/1069196096.db2.gz JZOSNZRUPLJMRP-CQSZACIVSA-N 1 2 410.500 -0.483 20 30 HBEDLO Cc1nc(C#N)c(N2CCN(C(=O)C[N@@H+]3CCC[C@@H](NS(C)(=O)=O)C3)CC2)o1 ZINC000052671685 1069196091 /nfs/dbraw/zinc/19/60/91/1069196091.db2.gz JZOSNZRUPLJMRP-CQSZACIVSA-N 1 2 410.500 -0.483 20 30 HBEDLO C=CCn1nnnc1SCC(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000052910524 1068850572 /nfs/dbraw/zinc/85/05/72/1068850572.db2.gz RAMXCOIOTFRMQG-UHFFFAOYSA-N 1 2 400.472 -0.023 20 30 HBEDLO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@H+]2CCNC(=O)CC2)CC1 ZINC000054258765 1071280437 /nfs/dbraw/zinc/28/04/37/1071280437.db2.gz RAUREPOGTWEQEI-UHFFFAOYSA-N 1 2 405.480 -0.787 20 30 HBEDLO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@@H+]2CCNC(=O)CC2)CC1 ZINC000054258765 1071280431 /nfs/dbraw/zinc/28/04/31/1071280431.db2.gz RAUREPOGTWEQEI-UHFFFAOYSA-N 1 2 405.480 -0.787 20 30 HBEDLO CNC(=O)[C@@H]1CCC[N@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000055015515 1070708995 /nfs/dbraw/zinc/70/89/95/1070708995.db2.gz BAMWGMWILMDQND-INIZCTEOSA-N 1 2 419.507 -0.398 20 30 HBEDLO CNC(=O)[C@@H]1CCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000055015515 1070708981 /nfs/dbraw/zinc/70/89/81/1070708981.db2.gz BAMWGMWILMDQND-INIZCTEOSA-N 1 2 419.507 -0.398 20 30 HBEDLO CNC(=O)[C@H]1CCC[N@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000055015519 1070709112 /nfs/dbraw/zinc/70/91/12/1070709112.db2.gz BAMWGMWILMDQND-MRXNPFEDSA-N 1 2 419.507 -0.398 20 30 HBEDLO CNC(=O)[C@H]1CCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000055015519 1070709109 /nfs/dbraw/zinc/70/91/09/1070709109.db2.gz BAMWGMWILMDQND-MRXNPFEDSA-N 1 2 419.507 -0.398 20 30 HBEDLO N#Cc1ccnc(N2CCN(C(=O)[C@@H]3CC(=O)N(CC[NH+]4CCOCC4)C3)CC2)c1 ZINC000063861724 1071175305 /nfs/dbraw/zinc/17/53/05/1071175305.db2.gz SMVIIQMODXINQG-GOSISDBHSA-N 1 2 412.494 -0.217 20 30 HBEDLO N#Cc1cccnc1N1CCN(C(=O)[C@@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)CC1 ZINC000064024271 1069242996 /nfs/dbraw/zinc/24/29/96/1069242996.db2.gz SJOKVINHBOEJHF-GOSISDBHSA-N 1 2 412.494 -0.217 20 30 HBEDLO N#Cc1ccc(N2CCN(C(=O)[C@@H]3CC(=O)N(CC[NH+]4CCOCC4)C3)CC2)nc1 ZINC000064037897 1071191685 /nfs/dbraw/zinc/19/16/85/1071191685.db2.gz WTMKJFYBBRYGGI-GOSISDBHSA-N 1 2 412.494 -0.217 20 30 HBEDLO Cn1cnc2c1c(=O)n(CCC[N@@H+](CCC#N)CCN1CCOCC1)c(=O)n2C ZINC000096971791 1068689827 /nfs/dbraw/zinc/68/98/27/1068689827.db2.gz MUCYDYFNBUAPRY-UHFFFAOYSA-N 1 2 403.487 -0.628 20 30 HBEDLO Cn1cnc2c1c(=O)n(CCC[N@H+](CCC#N)CCN1CCOCC1)c(=O)n2C ZINC000096971791 1068689823 /nfs/dbraw/zinc/68/98/23/1068689823.db2.gz MUCYDYFNBUAPRY-UHFFFAOYSA-N 1 2 403.487 -0.628 20 30 HBEDLO Cn1cnc2c1c(=O)n(CCCN(CCC#N)CC[NH+]1CCOCC1)c(=O)n2C ZINC000096971791 1068689813 /nfs/dbraw/zinc/68/98/13/1068689813.db2.gz MUCYDYFNBUAPRY-UHFFFAOYSA-N 1 2 403.487 -0.628 20 30 HBEDLO CCNC(=O)C[N@H+]1CCCN(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000109120244 1069183717 /nfs/dbraw/zinc/18/37/17/1069183717.db2.gz POKYBNQCUJCUQW-UHFFFAOYSA-N 1 2 421.523 -0.151 20 30 HBEDLO CCNC(=O)C[N@@H+]1CCCN(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000109120244 1069183713 /nfs/dbraw/zinc/18/37/13/1069183713.db2.gz POKYBNQCUJCUQW-UHFFFAOYSA-N 1 2 421.523 -0.151 20 30 HBEDLO COCCN(C(=O)C[NH+]1CCC(C#N)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000142100805 1070907505 /nfs/dbraw/zinc/90/75/05/1070907505.db2.gz VMLRALGZFSYUTQ-UHFFFAOYSA-N 1 2 406.487 -0.010 20 30 HBEDLO C[C@@H](C(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)n1cnc(C#N)n1 ZINC000409459252 1071927484 /nfs/dbraw/zinc/92/74/84/1071927484.db2.gz LUMQLCPLCZZRBJ-AWEZNQCLSA-N 1 2 418.483 -0.626 20 30 HBEDLO C[C@H](C(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)n1cnc(C#N)n1 ZINC000409459253 1071927577 /nfs/dbraw/zinc/92/75/77/1071927577.db2.gz LUMQLCPLCZZRBJ-CQSZACIVSA-N 1 2 418.483 -0.626 20 30 HBEDLO COCCN(CCC#N)S(=O)(=O)N1CCC[N@@H+](CC(=O)N2CCCC2)CC1 ZINC000409525326 1071930851 /nfs/dbraw/zinc/93/08/51/1071930851.db2.gz KJOTWRUOGVJCEU-UHFFFAOYSA-N 1 2 401.533 -0.277 20 30 HBEDLO COCCN(CCC#N)S(=O)(=O)N1CCC[N@H+](CC(=O)N2CCCC2)CC1 ZINC000409525326 1071930847 /nfs/dbraw/zinc/93/08/47/1071930847.db2.gz KJOTWRUOGVJCEU-UHFFFAOYSA-N 1 2 401.533 -0.277 20 30 HBEDLO COCCN(CCC#N)S(=O)(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000409541157 1071932463 /nfs/dbraw/zinc/93/24/63/1071932463.db2.gz OHIKYURNBAOKIU-UHFFFAOYSA-N 1 2 408.488 -0.408 20 30 HBEDLO N#C[C@@H]1CN(S(=O)(=O)NCc2cccc(OCC[NH+]3CCOCC3)c2)CCO1 ZINC000409573414 1071933989 /nfs/dbraw/zinc/93/39/89/1071933989.db2.gz XDKJAELVNOXFHL-GOSISDBHSA-N 1 2 410.496 -0.044 20 30 HBEDLO N#C[C@H]1CN(S(=O)(=O)NCc2cccc(OCC[NH+]3CCOCC3)c2)CCO1 ZINC000409573415 1071934021 /nfs/dbraw/zinc/93/40/21/1071934021.db2.gz XDKJAELVNOXFHL-SFHVURJKSA-N 1 2 410.496 -0.044 20 30 HBEDLO N#C[C@H]1CN(S(=O)(=O)NCc2ccccc2OCC[NH+]2CCOCC2)CCO1 ZINC000409591245 1071935990 /nfs/dbraw/zinc/93/59/90/1071935990.db2.gz JRHNMNQMESKDAU-KRWDZBQOSA-N 1 2 410.496 -0.044 20 30 HBEDLO N#C[C@@H]1CN(S(=O)(=O)NCc2ccccc2OCC[NH+]2CCOCC2)CCO1 ZINC000409591246 1071935920 /nfs/dbraw/zinc/93/59/20/1071935920.db2.gz JRHNMNQMESKDAU-QGZVFWFLSA-N 1 2 410.496 -0.044 20 30 HBEDLO N#C[C@H]1CN(S(=O)(=O)NCCC(=O)N2CCN(c3cccc[nH+]3)CC2)CCO1 ZINC000409591713 1071935328 /nfs/dbraw/zinc/93/53/28/1071935328.db2.gz MUNLPQIBTKMVTJ-HNNXBMFYSA-N 1 2 408.484 -0.821 20 30 HBEDLO N#C[C@@H]1CN(S(=O)(=O)NCCC(=O)N2CCN(c3cccc[nH+]3)CC2)CCO1 ZINC000409591714 1071935367 /nfs/dbraw/zinc/93/53/67/1071935367.db2.gz MUNLPQIBTKMVTJ-OAHLLOKOSA-N 1 2 408.484 -0.821 20 30 HBEDLO COCCN(CCC#N)S(=O)(=O)NCCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000409593580 1071935405 /nfs/dbraw/zinc/93/54/05/1071935405.db2.gz WVCUTGWUQPCEDL-UHFFFAOYSA-N 1 2 424.527 -0.183 20 30 HBEDLO C[C@@H](C#N)CN(C)S(=O)(=O)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000410121602 1071948207 /nfs/dbraw/zinc/94/82/07/1071948207.db2.gz OBOARYAFYLRJFB-HNNXBMFYSA-N 1 2 409.516 -0.229 20 30 HBEDLO C[C@@H](C#N)CN(C)S(=O)(=O)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000410121602 1071948200 /nfs/dbraw/zinc/94/82/00/1071948200.db2.gz OBOARYAFYLRJFB-HNNXBMFYSA-N 1 2 409.516 -0.229 20 30 HBEDLO C[C@H](C#N)CN(C)S(=O)(=O)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000410121605 1071948188 /nfs/dbraw/zinc/94/81/88/1071948188.db2.gz OBOARYAFYLRJFB-OAHLLOKOSA-N 1 2 409.516 -0.229 20 30 HBEDLO C[C@H](C#N)CN(C)S(=O)(=O)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000410121605 1071948184 /nfs/dbraw/zinc/94/81/84/1071948184.db2.gz OBOARYAFYLRJFB-OAHLLOKOSA-N 1 2 409.516 -0.229 20 30 HBEDLO CCN(CCC#N)S(=O)(=O)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000410123661 1068569579 /nfs/dbraw/zinc/56/95/79/1068569579.db2.gz UDTJPSOJEACSFP-UHFFFAOYSA-N 1 2 409.516 -0.084 20 30 HBEDLO CCN(CCC#N)S(=O)(=O)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000410123661 1068569556 /nfs/dbraw/zinc/56/95/56/1068569556.db2.gz UDTJPSOJEACSFP-UHFFFAOYSA-N 1 2 409.516 -0.084 20 30 HBEDLO C[C@H](O)C[NH+]1CCN(C(=O)C(=O)Nc2ccn(-c3ccc(C#N)cc3F)n2)CC1 ZINC000427027768 1070454991 /nfs/dbraw/zinc/45/49/91/1070454991.db2.gz PBAOLICSXOFGQJ-ZDUSSCGKSA-N 1 2 400.414 0.347 20 30 HBEDLO C[C@H](O)C[NH+]1CCN(C(=O)C(=O)Nc2ccn(-c3cccc(F)c3C#N)n2)CC1 ZINC000427029890 1070455950 /nfs/dbraw/zinc/45/59/50/1070455950.db2.gz KOPDZVCQMDTKAM-ZDUSSCGKSA-N 1 2 400.414 0.347 20 30 HBEDLO C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N2CC[NH+](C[C@H](C)O)CC2)cc1 ZINC000427031014 1070456074 /nfs/dbraw/zinc/45/60/74/1070456074.db2.gz PHYJYQLAZQEIGV-HNNXBMFYSA-N 1 2 424.523 -0.043 20 30 HBEDLO C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N2CC[N@@H+](CCO)[C@@H](C)C2)cc1 ZINC000427404414 1070507420 /nfs/dbraw/zinc/50/74/20/1070507420.db2.gz MUODXWABELADSA-HNNXBMFYSA-N 1 2 424.523 -0.043 20 30 HBEDLO C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N2CC[N@H+](CCO)[C@@H](C)C2)cc1 ZINC000427404414 1070507412 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/nfs/dbraw/zinc/55/65/24/1069556524.db2.gz FXMBCAGAYJRSEE-ZDUSSCGKSA-N 1 2 400.414 0.347 20 30 HBEDLO C[C@H]1CN(C(=O)C(=O)Nc2ccn(-c3ccc(C#N)cc3F)n2)CC[N@@H+]1CCO ZINC000427412604 1069556516 /nfs/dbraw/zinc/55/65/16/1069556516.db2.gz FXMBCAGAYJRSEE-ZDUSSCGKSA-N 1 2 400.414 0.347 20 30 HBEDLO C[C@@H]1CN(C(=O)C(=O)Nc2ccn(-c3cccc(F)c3C#N)n2)CC[N@H+]1CCO ZINC000427438080 1070512109 /nfs/dbraw/zinc/51/21/09/1070512109.db2.gz BZWRIULMRGQFRO-CYBMUJFWSA-N 1 2 400.414 0.347 20 30 HBEDLO C[C@@H]1CN(C(=O)C(=O)Nc2ccn(-c3cccc(F)c3C#N)n2)CC[N@@H+]1CCO ZINC000427438080 1070512104 /nfs/dbraw/zinc/51/21/04/1070512104.db2.gz BZWRIULMRGQFRO-CYBMUJFWSA-N 1 2 400.414 0.347 20 30 HBEDLO C[C@H]1CN(C(=O)C(=O)Nc2ccn(-c3cccc(F)c3C#N)n2)CC[N@H+]1CCO ZINC000427438081 1070512311 /nfs/dbraw/zinc/51/23/11/1070512311.db2.gz BZWRIULMRGQFRO-ZDUSSCGKSA-N 1 2 400.414 0.347 20 30 HBEDLO C[C@H]1CN(C(=O)C(=O)Nc2ccn(-c3cccc(F)c3C#N)n2)CC[N@@H+]1CCO ZINC000427438081 1070512299 /nfs/dbraw/zinc/51/22/99/1070512299.db2.gz 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405.503 0.295 20 30 HBEDLO CCC[N@@H+](CC(N)=O)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000429117180 1069397761 /nfs/dbraw/zinc/39/77/61/1069397761.db2.gz PIUJVRYMLMJVQS-UHFFFAOYSA-N 1 2 407.496 -0.412 20 30 HBEDLO CCC[N@H+](CC(N)=O)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000429117180 1069397752 /nfs/dbraw/zinc/39/77/52/1069397752.db2.gz PIUJVRYMLMJVQS-UHFFFAOYSA-N 1 2 407.496 -0.412 20 30 HBEDLO CC(C)(C)[N@@H+](CC(N)=O)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000431165246 1068579094 /nfs/dbraw/zinc/57/90/94/1068579094.db2.gz COSOWEFCTKJOGI-UHFFFAOYSA-N 1 2 421.523 -0.023 20 30 HBEDLO CC(C)(C)[N@H+](CC(N)=O)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000431165246 1068579076 /nfs/dbraw/zinc/57/90/76/1068579076.db2.gz COSOWEFCTKJOGI-UHFFFAOYSA-N 1 2 421.523 -0.023 20 30 HBEDLO Cc1ccc(C(=O)N(C)C[C@H](O)C[NH+]2CCOCC2)cc1S(=O)(=O)NCC#N ZINC000434476734 1069786550 /nfs/dbraw/zinc/78/65/50/1069786550.db2.gz AAKBITZBGYRXJK-INIZCTEOSA-N 1 2 410.496 -0.438 20 30 HBEDLO 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CC[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)[C@H]1CCNC1=O ZINC000440957729 1071462614 /nfs/dbraw/zinc/46/26/14/1071462614.db2.gz MJYMCKZRSGEWLF-INIZCTEOSA-N 1 2 419.507 -0.398 20 30 HBEDLO CC[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)[C@@H]1CCNC1=O ZINC000440957732 1071462809 /nfs/dbraw/zinc/46/28/09/1071462809.db2.gz MJYMCKZRSGEWLF-MRXNPFEDSA-N 1 2 419.507 -0.398 20 30 HBEDLO CC[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)[C@@H]1CCNC1=O ZINC000440957732 1071462803 /nfs/dbraw/zinc/46/28/03/1071462803.db2.gz MJYMCKZRSGEWLF-MRXNPFEDSA-N 1 2 419.507 -0.398 20 30 HBEDLO C=CCNC(=O)c1ccc(NC(=O)C(=O)N(C)C[C@H](O)C[NH+]2CCOCC2)cc1 ZINC000440991886 1070569540 /nfs/dbraw/zinc/56/95/40/1070569540.db2.gz YGBPTLHGUNHRNH-KRWDZBQOSA-N 1 2 404.467 -0.308 20 30 HBEDLO C=CCNC(=O)c1ccc(NC(=O)C(=O)N(C)C[C@@H](O)C[NH+]2CCOCC2)cc1 ZINC000440991888 1070569575 /nfs/dbraw/zinc/56/95/75/1070569575.db2.gz YGBPTLHGUNHRNH-QGZVFWFLSA-N 1 2 404.467 -0.308 20 30 HBEDLO 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N#Cc1ccc(S(=O)(=O)CC[NH2+][C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)cc1 ZINC000478042059 1068655428 /nfs/dbraw/zinc/65/54/28/1068655428.db2.gz QMCHRNWBPAQTRF-IRXDYDNUSA-N 1 2 413.521 -0.581 20 30 HBEDLO N#Cc1ccc(S(=O)(=O)CC[NH2+][C@@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)cc1 ZINC000478042060 1069780375 /nfs/dbraw/zinc/78/03/75/1069780375.db2.gz QMCHRNWBPAQTRF-SJORKVTESA-N 1 2 413.521 -0.581 20 30 HBEDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 ZINC000478534454 1069851097 /nfs/dbraw/zinc/85/10/97/1069851097.db2.gz JRAFPNSDJPXRTN-INIZCTEOSA-N 1 2 410.496 -0.356 20 30 HBEDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 ZINC000478534464 1069850712 /nfs/dbraw/zinc/85/07/12/1069850712.db2.gz JRAFPNSDJPXRTN-MRXNPFEDSA-N 1 2 410.496 -0.356 20 30 HBEDLO C=CCNC(=O)CN1CCN(C(=O)C(=O)NCC[N@H+]2CCc3sccc3C2)CC1 ZINC000479081330 1069942970 /nfs/dbraw/zinc/94/29/70/1069942970.db2.gz XKMVUICZTRCVDT-UHFFFAOYSA-N 1 2 419.551 -0.331 20 30 HBEDLO 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