smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1c(Cl)nsc1N1[C@@H]2CC[C@H]1[C@H](NC(=O)C13CC[NH+](CC1)C3)C2 ZINC001055366488 677679993 /nfs/dbraw/zinc/67/99/93/677679993.db2.gz ZOIAOOQOVZXSDM-RTXFEEFZSA-N 1 0 377.901 1.990 20 30 GDEDRO C[NH+]1CCC(CN2C(=O)CC[C@@H]3[C@@H]2CCN3c2ncc(C#N)cc2C#N)CC1 ZINC001164823206 720307033 /nfs/dbraw/zinc/30/70/33/720307033.db2.gz PMMSZGWWYIJQDF-MOPGFXCFSA-N 1 0 378.480 1.736 20 30 GDEDRO Cc1cc(Cl)nc(N2CCc3onc(C(=O)NCC[NH+](C)C)c3C2)c1C#N ZINC001164748843 720946365 /nfs/dbraw/zinc/94/63/65/720946365.db2.gz DONLTLGNXSFOFI-UHFFFAOYSA-N 1 0 388.859 1.757 20 30 GDEDRO Cn1cc(C[N@@H+]2CC[C@@H]3CN(c4nc(C#N)c(C#N)nc4Cl)C[C@H]3C2)cn1 ZINC001164762504 721133831 /nfs/dbraw/zinc/13/38/31/721133831.db2.gz CRIKIQZDOWCJJE-ZIAGYGMSSA-N 1 0 382.859 1.565 20 30 GDEDRO CN(C)C(=O)C[N@@H+]1CCOCC2(CCN(c3nc4c(cc3C#N)CCC4)CC2)C1 ZINC001164874496 721285364 /nfs/dbraw/zinc/28/53/64/721285364.db2.gz SSSYZYWPFFZPAR-UHFFFAOYSA-N 1 0 397.523 1.449 20 30 GDEDRO COc1cc(N2CC[C@@]3(C2)CCC[C@@H](C[NH+]2CCN(C)CC2)O3)ncc1C#N ZINC001164894657 721381744 /nfs/dbraw/zinc/38/17/44/721381744.db2.gz ZXKYFCWKLSOHJL-GHTZIAJQSA-N 1 0 385.512 1.727 20 30 GDEDRO CN1CC[NH+](C[C@H]2CCC[C@]3(CCN(c4nnc(Cl)cc4C#N)C3)O2)CC1 ZINC001164887426 721395421 /nfs/dbraw/zinc/39/54/21/721395421.db2.gz IBULZJPWDKOFGY-VQIMIIECSA-N 1 0 390.919 1.767 20 30 GDEDRO N#Cc1cccc(C[NH2+]C[C@H]2CCCCN2C(=O)c2ccc(-c3nn[nH]n3)[nH]2)c1 ZINC001571299272 946246079 /nfs/dbraw/zinc/24/60/79/946246079.db2.gz QAPOITFALXFCAN-MRXNPFEDSA-N 1 0 390.451 1.851 20 30 GDEDRO C[C@H]1C[C@H]([NH2+]Cc2ccccc2-c2nn[nH]n2)CCN1C(=O)c1cc(C#N)c[nH]1 ZINC001571299859 946265011 /nfs/dbraw/zinc/26/50/11/946265011.db2.gz WSTNLCKQLUDVKW-XJKSGUPXSA-N 1 0 390.451 1.849 20 30 GDEDRO C#CCO[C@@H](C)C(=O)N1CC[C@H](C[N@H+](C)Cc2ccccc2-c2nn[nH]n2)C1 ZINC001573285195 946770300 /nfs/dbraw/zinc/77/03/00/946770300.db2.gz DYEVJCNTWALOTM-JKSUJKDBSA-N 1 0 382.468 1.185 20 30 GDEDRO C#Cc1ccc(C(=O)N[C@@H](C)C[C@@H](C)Nc2cc[nH+]cc2-c2nn[nH]n2)cn1 ZINC001573287144 946828372 /nfs/dbraw/zinc/82/83/72/946828372.db2.gz GAXBBNTVDCSQIM-OLZOCXBDSA-N 1 0 376.424 1.069 20 30 GDEDRO C#Cc1ccc(C(=O)N2CC[C@@H]([NH2+]Cc3cc(-c4nn[nH]n4)ccc3F)C2)nc1 ZINC001573287473 946837306 /nfs/dbraw/zinc/83/73/06/946837306.db2.gz IHSDCCJWYYKLTC-MRXNPFEDSA-N 1 0 391.410 1.386 20 30 GDEDRO C#Cc1ccc(C(=O)N[C@@H](C[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)C2CC2)nc1 ZINC001573287697 946846120 /nfs/dbraw/zinc/84/61/20/946846120.db2.gz KHSPQNBSNNHMGL-IBGZPJMESA-N 1 0 387.447 1.541 20 30 GDEDRO C#Cc1ccc(C(=O)N2CC[C@@H]([N@H+](C)Cc3cccc(-c4nn[nH]n4)c3)C2)cn1 ZINC001573288573 946869862 /nfs/dbraw/zinc/86/98/62/946869862.db2.gz MXFHNFKVXVNJRE-LJQANCHMSA-N 1 0 387.447 1.590 20 30 GDEDRO C#Cc1ccc(C(=O)N[C@H]2C[C@H]([NH2+]Cc3ccc(-c4nn[nH]n4)c(F)c3)C2)nc1 ZINC001573289641 946888732 /nfs/dbraw/zinc/88/87/32/946888732.db2.gz AIPJSFXKAKNAJD-SHTZXODSSA-N 1 0 391.410 1.433 20 30 GDEDRO C#Cc1ccc(C(=O)N2C[C@H]([NH2+]Cc3cccc(-c4nn[nH]n4)c3)[C@@H](C)C2)cn1 ZINC001573289743 946891236 /nfs/dbraw/zinc/89/12/36/946891236.db2.gz PUFQYAGPFVNNHQ-LIRRHRJNSA-N 1 0 387.447 1.493 20 30 GDEDRO C#Cc1ccc(C(=O)N[C@H]2C[C@H]3CC[C@@H]2[N@@H+]3Cc2ccccc2-c2nn[nH]n2)nc1 ZINC001573291184 946914408 /nfs/dbraw/zinc/91/44/08/946914408.db2.gz YFXMXETYMGOWGH-UXPWSPDFSA-N 1 0 399.458 1.778 20 30 GDEDRO C=C(Br)C[NH2+]C[C@H]1CCCN1C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001573293363 946954981 /nfs/dbraw/zinc/95/49/81/946954981.db2.gz UCAVUOZFTDEMIU-LLVKDONJSA-N 1 0 380.250 1.298 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC(CC[NH2+]Cc2ccc(-c3nn[nH]n3)c(F)c2)CC1 ZINC001573563484 946983683 /nfs/dbraw/zinc/98/36/83/946983683.db2.gz ADXOTQQQMCXEPL-CYBMUJFWSA-N 1 0 385.447 1.884 20 30 GDEDRO C=C(Cl)C[N@@H+]1C[C@@H]2[C@@H](C1)[C@@H]1CC[C@H]2CN1C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001573295480 947019439 /nfs/dbraw/zinc/01/94/39/947019439.db2.gz QFLLKDQIPANJOM-ZIEJDFEHSA-N 1 0 387.875 1.730 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCCC[C@]2(CCN(c3cc[nH+]cc3-c3nn[nH]n3)C2)C1 ZINC001573566303 947024437 /nfs/dbraw/zinc/02/44/37/947024437.db2.gz AYIWAOQWDPFYTC-IFXJQAMLSA-N 1 0 380.456 1.630 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CC[C@]2(CC[N@H+](Cc3ccc(F)c(-c4nn[nH]n4)c3)C2)C1 ZINC001573567917 947059607 /nfs/dbraw/zinc/05/96/07/947059607.db2.gz UXOJCUCNOPSQTD-DJJJIMSYSA-N 1 0 383.431 1.590 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@@H](C[NH2+]Cc1cc(-c2nn[nH]n2)ccc1F)C1CCCC1 ZINC001573573472 947121172 /nfs/dbraw/zinc/12/11/72/947121172.db2.gz NRCVKITWLKEUAY-PXAZEXFGSA-N 1 0 385.447 1.930 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@@]12CCC[C@H]1[N@H+](Cc1ccc(-c3nn[nH]n3)c(F)c1)CC2 ZINC001573573913 947126949 /nfs/dbraw/zinc/12/69/49/947126949.db2.gz PPHDFSRQDZBEME-SMNXXWJPSA-N 1 0 383.431 1.779 20 30 GDEDRO C[C@@H](C#N)C(=O)NC1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001573574943 947134473 /nfs/dbraw/zinc/13/44/73/947134473.db2.gz UYLGOAAIDQPLGO-RJPYNODJSA-N 1 0 383.431 1.777 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N[C@@H](C)CC[NH2+]Cc1ccc(-c2nn[nH]n2)cc1F ZINC001573309399 947198911 /nfs/dbraw/zinc/19/89/11/947198911.db2.gz IJQPRHWLKVFPEN-SGTLLEGYSA-N 1 0 376.436 1.317 20 30 GDEDRO C=C[C@](C)(O)CC(=O)NC[C@@H](C)[N@H+](CC)Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001573309817 947211567 /nfs/dbraw/zinc/21/15/67/947211567.db2.gz OWYQZOLGGRITCB-YJYMSZOUSA-N 1 0 390.463 1.660 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N[C@H]1CC[C@H](Nc2cc(C)[nH+]cc2-c2nn[nH]n2)CC1 ZINC001573309890 947213287 /nfs/dbraw/zinc/21/32/87/947213287.db2.gz PMDMGLUUALBWFW-NJSLBKSFSA-N 1 0 385.472 1.158 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N[C@@]1(C)CC[N@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)C1 ZINC001573310028 947214940 /nfs/dbraw/zinc/21/49/40/947214940.db2.gz RKMJMVPWOAWHGN-OALUTQOASA-N 1 0 388.447 1.414 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N1CC[C@H](CN(C)c2cc(C)[nH+]cc2-c2nn[nH]n2)C1 ZINC001573310015 947216654 /nfs/dbraw/zinc/21/66/54/947216654.db2.gz QXHYYGABBMTNRO-AUUYWEPGSA-N 1 0 385.472 1.182 20 30 GDEDRO C=C[C@@](C)(CCOC)C(=O)N[C@H]1CC[N@H+](Cc2ccccc2-c2nn[nH]n2)C1 ZINC001573310755 947226939 /nfs/dbraw/zinc/22/69/39/947226939.db2.gz ZLWZNOYLMOEKNQ-JXFKEZNVSA-N 1 0 384.484 1.786 20 30 GDEDRO C[C@@H](C#N)C(=O)NC[C@H]1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1-c1nn[nH]n1 ZINC001573584625 947229404 /nfs/dbraw/zinc/22/94/04/947229404.db2.gz ZOSJNDDNIFIABN-DIECFANBSA-N 1 0 379.468 1.886 20 30 GDEDRO C=CCCOCC(=O)N1CC[C@H](C[NH2+]Cc2cc(-c3nn[nH]n3)ccc2F)C1 ZINC001573336029 947498085 /nfs/dbraw/zinc/49/80/85/947498085.db2.gz HHGJZKVSYMYULW-CQSZACIVSA-N 1 0 388.447 1.537 20 30 GDEDRO C=CCCOCC(=O)N1C[C@H]2CC[N@H+](Cc3cccc(-c4nn[nH]n4)c3)C[C@H]21 ZINC001573336471 947505568 /nfs/dbraw/zinc/50/55/68/947505568.db2.gz NQEFXJOFHBIGPQ-QZTJIDSGSA-N 1 0 382.468 1.492 20 30 GDEDRO C=CCCO[C@H](C)C(=O)N[C@@H]1[C@H]2C[N@H+](Cc3cccc(-c4nn[nH]n4)c3)C[C@H]21 ZINC001573336328 947506997 /nfs/dbraw/zinc/50/69/97/947506997.db2.gz MRLRLMRGFGMULX-ZSGPHXLJSA-N 1 0 382.468 1.394 20 30 GDEDRO C=CCCO[C@H](C)C(=O)N(C)C[C@H]1CC[N@@H+]1Cc1ccc(-c2nn[nH]n2)cc1 ZINC001573336846 947511972 /nfs/dbraw/zinc/51/19/72/947511972.db2.gz RXQWJXNMWZIONT-CRAIPNDOSA-N 1 0 384.484 1.881 20 30 GDEDRO C=CCOCC(=O)N[C@H]1CC[N@H+](Cc2ccc(-c3nn[nH]n3)s2)[C@@H](C)C1 ZINC001573342977 947549251 /nfs/dbraw/zinc/54/92/51/947549251.db2.gz HVKGABLOZHWGPT-STQMWFEESA-N 1 0 376.486 1.600 20 30 GDEDRO C=CCOCC(=O)N[C@@H]1CCC[C@@H]1C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1F ZINC001573343624 947562374 /nfs/dbraw/zinc/56/23/74/947562374.db2.gz RCWRTDQKROOFAA-NVXWUHKLSA-N 1 0 388.447 1.583 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)N[C@H]1C[C@H]([NH2+]Cc2cc(-c3nn[nH]n3)ccc2F)C1 ZINC001573350807 947603230 /nfs/dbraw/zinc/60/32/30/947603230.db2.gz HDGVHUGPIRFFSQ-ANQUJSFKSA-N 1 0 386.431 1.334 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)N[C@H](C)CC[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001573350882 947604202 /nfs/dbraw/zinc/60/42/02/947604202.db2.gz KJWRJSWUBFVSRN-MRRJBJDNSA-N 1 0 388.447 1.581 20 30 GDEDRO CC#CCCCC(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2c1cc(C)[nH+]cc1-c1nn[nH]n1 ZINC001573357885 947651920 /nfs/dbraw/zinc/65/19/20/947651920.db2.gz AJTHTUPUIPUZTO-OIISXLGYSA-N 1 0 379.468 1.990 20 30 GDEDRO C[C@H](CNC(=O)CSCC#N)[N@H+](C)Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001574937323 949228019 /nfs/dbraw/zinc/22/80/19/949228019.db2.gz OHZUSXBAVKPCGF-LLVKDONJSA-N 1 0 377.449 1.199 20 30 GDEDRO C[C@@H]1[C@@H](NC(=O)c2cc(-c3nn[nH]n3)c[nH]2)CCC[N@@H+]1Cc1ccc(C#N)cc1 ZINC001575886482 949885835 /nfs/dbraw/zinc/88/58/35/949885835.db2.gz MOLCDGVSJZRIRC-DYVFJYSZSA-N 1 0 390.451 1.849 20 30 GDEDRO C[C@@H](CN(C)C(=O)c1cc(-c2nn[nH]n2)c[nH]1)[NH2+]Cc1cc(C#N)ccc1F ZINC001574747615 950409032 /nfs/dbraw/zinc/40/90/32/950409032.db2.gz UKXHVKONQYPXQY-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@H](C[C@H](C)[NH2+]Cc1ccc(C#N)s1)NC(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001574527538 950890926 /nfs/dbraw/zinc/89/09/26/950890926.db2.gz DADCZHLZSKNHGX-QWRGUYRKSA-N 1 0 384.469 1.815 20 30 GDEDRO C[C@@H](CNC(=O)c1ccc(C#N)[nH]1)[N@H+](C)Cc1ccc(-c2nn[nH]n2)c(F)c1 ZINC001575017373 950989308 /nfs/dbraw/zinc/98/93/08/950989308.db2.gz DPUYXTOKWGDUQQ-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C=C(Br)C[NH2+][C@H]1C[C@H](C)N(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001571152180 952680951 /nfs/dbraw/zinc/68/09/51/952680951.db2.gz CUBTUCWUFJOYJH-ONGXEEELSA-N 1 0 380.250 1.296 20 30 GDEDRO N#Cc1c[nH]c(C(=O)N[C@H]2C[C@H]([NH2+]Cc3cc(-c4nn[nH]n4)ccc3F)C2)c1 ZINC001571155750 952700035 /nfs/dbraw/zinc/70/00/35/952700035.db2.gz ZBMGIYBMNWUZIY-HDJSIYSDSA-N 1 0 380.387 1.256 20 30 GDEDRO C[C@@H]1C[C@H]([NH2+]Cc2ccc(-c3nn[nH]n3)s2)CN1C(=O)c1cc(C#N)c[nH]1 ZINC001571210726 953074209 /nfs/dbraw/zinc/07/42/09/953074209.db2.gz VZMDGLZEUWLHBC-PWSUYJOCSA-N 1 0 382.453 1.521 20 30 GDEDRO CN(CC[NH2+]Cc1cnc2ccc(C#N)cn12)S(=O)(=O)c1cccs1 ZINC000158348386 530531981 /nfs/dbraw/zinc/53/19/81/530531981.db2.gz FAAPOORQULXHSN-UHFFFAOYSA-N 1 0 375.479 1.678 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)NCCNS(=O)(=O)c2cc(C)sc2C)CC1 ZINC000121886744 530963756 /nfs/dbraw/zinc/96/37/56/530963756.db2.gz CSIWGEYSDZWXCV-UHFFFAOYSA-N 1 0 383.539 1.105 20 30 GDEDRO C[N@H+](CCCc1[nH]nc(N)c1C#N)[C@H](C(N)=O)c1ccc(Br)cc1 ZINC000121411406 530956446 /nfs/dbraw/zinc/95/64/46/530956446.db2.gz OBRLVMQQQALQEE-AWEZNQCLSA-N 1 0 391.273 1.717 20 30 GDEDRO C[NH+]=C(NCC(=O)N1CCCCC1)N(C)Cc1cc(Br)cn1C ZINC000261694290 531096371 /nfs/dbraw/zinc/09/63/71/531096371.db2.gz FLEKKHQKHSBAPS-UHFFFAOYSA-N 1 0 384.322 1.807 20 30 GDEDRO COCCC[N@H+](C)CCNS(=O)(=O)c1cc(Br)cc(C#N)c1 ZINC000155249473 531198095 /nfs/dbraw/zinc/19/80/95/531198095.db2.gz NUNVTFJFBNPVOG-UHFFFAOYSA-N 1 0 390.303 1.567 20 30 GDEDRO C=CCOc1c(Br)cc(C[NH2+]C[C@@H]2CC(C(N)=O)=NO2)cc1OC ZINC000276463355 531209157 /nfs/dbraw/zinc/20/91/57/531209157.db2.gz LNEHPJMJUYWGRZ-NSHDSACASA-N 1 0 398.257 1.742 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2CCC(CC[NH3+])CC2)cc1Br ZINC000521258342 531242720 /nfs/dbraw/zinc/24/27/20/531242720.db2.gz YQONGUSNGHIDDG-UHFFFAOYSA-N 1 0 379.258 1.847 20 30 GDEDRO C#CCNC(=O)CC[NH+]1CCC(C(=O)Nc2ccc(Br)cn2)CC1 ZINC000292742134 531375249 /nfs/dbraw/zinc/37/52/49/531375249.db2.gz HLHXGFWCHXZWMT-UHFFFAOYSA-N 1 0 393.285 1.634 20 30 GDEDRO C=CCOc1cccc(C[NH2+]CCNS(=O)(=O)c2sc(=O)[nH]c2C)c1 ZINC000482542122 531399985 /nfs/dbraw/zinc/39/99/85/531399985.db2.gz XNUFNKIYNAACIX-UHFFFAOYSA-N 1 0 383.495 1.790 20 30 GDEDRO C#CC[N@@H+](C)CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)OC)c1 ZINC000293897012 531450722 /nfs/dbraw/zinc/45/07/22/531450722.db2.gz DYERJAPLVSAQKW-UHFFFAOYSA-N 1 0 387.889 1.207 20 30 GDEDRO Cn1cc(CNc2cc(N3CCOCC3)c(Br)c[nH+]2)cc1C#N ZINC000449764965 531476055 /nfs/dbraw/zinc/47/60/55/531476055.db2.gz FPYQQFNYNQCVBR-UHFFFAOYSA-N 1 0 376.258 2.503 20 30 GDEDRO C[NH+](C)CCn1ccc(NC(=O)COc2cccc(Br)c2C#N)n1 ZINC000449818539 531477152 /nfs/dbraw/zinc/47/71/52/531477152.db2.gz FIZVAKYMMWTGQY-UHFFFAOYSA-N 1 0 392.257 2.096 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)NC[C@H]1CCC[NH2+]1 ZINC000415374963 531480928 /nfs/dbraw/zinc/48/09/28/531480928.db2.gz JMZCFIRLUHLFNM-GFCCVEGCSA-N 1 0 382.258 1.821 20 30 GDEDRO Cn1cc(S(=O)(=O)N(CC[NH+](C)C)Cc2cccc(C#N)c2)nc1Cl ZINC000269308008 531640308 /nfs/dbraw/zinc/64/03/08/531640308.db2.gz UOOAWKKEAJLZNW-UHFFFAOYSA-N 1 0 381.889 1.698 20 30 GDEDRO C[NH+]1CCC(O)(CNS(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)CC1 ZINC000269790738 531760922 /nfs/dbraw/zinc/76/09/22/531760922.db2.gz QQGQKXJRSCMIJG-UHFFFAOYSA-N 1 0 377.388 1.312 20 30 GDEDRO N#Cc1cccc(NC(=O)C(=O)N2CC[NH+]3CCC2CC3)c1Br ZINC000419723041 531962318 /nfs/dbraw/zinc/96/23/18/531962318.db2.gz FNMIMKLJBKTNLP-UHFFFAOYSA-N 1 0 377.242 1.566 20 30 GDEDRO CN(C)C(=O)CN(CC[NH+](C)C)C(=O)Cc1ccc(Br)cc1C#N ZINC000598183718 531972164 /nfs/dbraw/zinc/97/21/64/531972164.db2.gz ACHABRKGTDOVCM-UHFFFAOYSA-N 1 0 395.301 1.342 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)NCC(C)(C)[NH3+] ZINC000420050955 531999623 /nfs/dbraw/zinc/99/96/23/531999623.db2.gz GGRQAXJBGBYSGI-UHFFFAOYSA-N 1 0 386.265 1.956 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)CNC(=O)[C@@H]1CCC[NH2+]1 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C#CCC[NH+]1CCC(NC(=O)[C@@H]2CCCN2c2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000819693645 599392098 /nfs/dbraw/zinc/39/20/98/599392098.db2.gz UYUVKFUXNSNNPN-IBGZPJMESA-N 1 0 393.495 1.439 20 30 GDEDRO C[NH+](C)CCNC(=O)c1cccc(C[NH2+][C@H](C(=O)[O-])c2cccc(C#N)c2)c1 ZINC000830613908 601304026 /nfs/dbraw/zinc/30/40/26/601304026.db2.gz KOFINNBSAGWSDA-IBGZPJMESA-N 1 0 380.448 1.765 20 30 GDEDRO CN(CCC#N)C(=O)CC[N@@H+]1CCCN(Cc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000825914733 608088360 /nfs/dbraw/zinc/08/83/60/608088360.db2.gz MFPHZYDCSXAYHM-UHFFFAOYSA-N 1 0 396.499 1.137 20 30 GDEDRO C#CC[C@H]([NH2+]CCS(=O)(=O)c1cccc(-c2nn[nH]n2)c1)c1ccccc1 ZINC000823837929 608517097 /nfs/dbraw/zinc/51/70/97/608517097.db2.gz IMWVGDDYTNLHIP-SFHVURJKSA-N 1 0 381.461 1.995 20 30 GDEDRO C[NH+](C)CCCCNS(=O)(=O)c1cccc(NC(=O)CSCC#N)c1 ZINC000565497575 650799865 /nfs/dbraw/zinc/79/98/65/650799865.db2.gz PMAPVLCCDANPEK-UHFFFAOYSA-N 1 0 384.527 1.502 20 30 GDEDRO CN(CCC#N)C[C@H](O)C[NH2+][C@@H]1CCN(c2cccc(Br)c2)C1=O ZINC000567701686 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GDEDRO Cc1ccc(Br)c(S(=O)(=O)NCCNC(=[NH2+])NC(C)(C)C)c1 ZINC000262639482 645135728 /nfs/dbraw/zinc/13/57/28/645135728.db2.gz HJWKSYCTPNMATO-UHFFFAOYSA-N 1 0 391.335 1.739 20 30 GDEDRO N#Cc1ccc(OCC(=O)NC[C@H]2CCCC[N@H+]2CCO)cc1Br ZINC000452378783 647321545 /nfs/dbraw/zinc/32/15/45/647321545.db2.gz PFIGYVVFIUDZGP-CQSZACIVSA-N 1 0 396.285 1.663 20 30 GDEDRO CC(=O)NCC(=O)N1CCCN(Cc2cc(C#N)ccc2Br)CC1 ZINC000528734066 648727042 /nfs/dbraw/zinc/72/70/42/648727042.db2.gz FYYQRJGNFZBOTC-UHFFFAOYSA-N 1 0 393.285 1.491 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2CC[C@@H]3CC[NH2+][C@H]3C2)ccc1Br ZINC000591305189 652161239 /nfs/dbraw/zinc/16/12/39/652161239.db2.gz XWMNGJOIDIJOLB-HZMBPMFUSA-N 1 0 377.242 1.470 20 30 GDEDRO CC[NH+]1CCC(N2CCCN(S(=O)(=O)c3ccsc3C#N)CC2)CC1 ZINC000593612985 652223385 /nfs/dbraw/zinc/22/33/85/652223385.db2.gz PBORESOADDDCCC-UHFFFAOYSA-N 1 0 382.555 1.800 20 30 GDEDRO C[C@]12C[NH2+]C[C@@]1(C)CN(S(=O)(=O)c1ccc(C#N)c(Br)c1)C2 ZINC000599111773 652479294 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YDSHWACWYICPNP-UHFFFAOYSA-N 1 0 384.885 1.893 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@@H]1NC(=O)Nc1cc(F)c(F)cc1I ZINC000841132134 655309590 /nfs/dbraw/zinc/30/95/90/655309590.db2.gz UBJSJRJPWJMUEB-KGFZYKRKSA-N 1 0 392.147 1.802 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)c1sccc1S(=O)(=O)NCc1cccs1 ZINC000843462614 655395536 /nfs/dbraw/zinc/39/55/36/655395536.db2.gz RNXOMIIFQZGFAL-PWSUYJOCSA-N 1 0 396.519 1.129 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[N@@H+](C)C(C)(C)CC2)s1 ZINC000825351137 655488187 /nfs/dbraw/zinc/48/81/87/655488187.db2.gz XTUDEPNSRWZDHV-UHFFFAOYSA-N 1 0 385.555 1.698 20 30 GDEDRO C#CCC[NH+]1CCC(NC(=O)c2c(Br)nc3n2CCOC3)CC1 ZINC000857134028 655728720 /nfs/dbraw/zinc/72/87/20/655728720.db2.gz MLOPVFNZUNJWAN-UHFFFAOYSA-N 1 0 381.274 1.393 20 30 GDEDRO COc1ncc(Br)cc1C[NH2+]CCNC(=O)C1N=CC=CC1=O ZINC000865462620 655920286 /nfs/dbraw/zinc/92/02/86/655920286.db2.gz QVFNRFARIOGENL-YPKPFQOOSA-N 1 0 381.230 1.469 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@H]2CC[N@H+](CC3CC3)C2)s1 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ZINC001164932248 721855708 /nfs/dbraw/zinc/85/57/08/721855708.db2.gz XSYLASYZEILPJJ-QWHCGFSZSA-N 1 0 384.937 1.875 20 30 GDEDRO CSc1nc(Cl)c(C=NO)c(N2C[C@@H]3C[N@@H+](CC4CC4)C[C@H](C2)O3)n1 ZINC001164967072 722069337 /nfs/dbraw/zinc/06/93/37/722069337.db2.gz HAIWHBLSMYPJGL-TXEJJXNPSA-N 1 0 383.905 1.959 20 30 GDEDRO CCc1nc(C#N)c(C#N)nc1N1CCCn2cnc(COCC[NH+](C)C)c2C1 ZINC001165003854 722257729 /nfs/dbraw/zinc/25/77/29/722257729.db2.gz JRNJQKMDEIJTKZ-UHFFFAOYSA-N 1 0 394.483 1.467 20 30 GDEDRO C=C(Cl)C[N@@H+]1C[C@H]2[C@@H](C1)[C@@H]1CC[C@H]2CN1C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001571285436 945915925 /nfs/dbraw/zinc/91/59/25/945915925.db2.gz DOSQWGZFSHAKGY-DCDXPUDHSA-N 1 0 387.875 1.730 20 30 GDEDRO CN(C(=O)c1cc(C#N)c[nH]1)C1CC[NH+](Cc2cccc(-c3nn[nH]n3)c2)CC1 ZINC001571298625 946224845 /nfs/dbraw/zinc/22/48/45/946224845.db2.gz HXUGZFKVXLAKMS-UHFFFAOYSA-N 1 0 390.451 1.803 20 30 GDEDRO CN(Cc1ccccc1C#N)[C@H]1CCCN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001571299197 946243399 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ZFPJVRBVOIFVMW-HNNXBMFYSA-N 1 0 390.447 1.787 20 30 GDEDRO C#Cc1cncc(C(=O)N[C@@H]2CCC[N@H+](Cc3ccc(-c4nn[nH]n4)cc3)C2)c1 ZINC001573291685 946922896 /nfs/dbraw/zinc/92/28/96/946922896.db2.gz IBKJYSFPCZJDPZ-LJQANCHMSA-N 1 0 387.447 1.637 20 30 GDEDRO C#Cc1cncc(C(=O)N[C@@H](C)[C@H](C)[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)c1 ZINC001573292079 946928557 /nfs/dbraw/zinc/92/85/57/946928557.db2.gz OIXQHXXEFWCGKX-KBPBESRZSA-N 1 0 375.436 1.540 20 30 GDEDRO C#Cc1cncc(C(=O)N[C@@H]2C[N@@H+](Cc3ccc(-c4nn[nH]n4)s3)C[C@H]2C)c1 ZINC001573292160 946928720 /nfs/dbraw/zinc/92/87/20/946928720.db2.gz PFJUDIKCIJZSMW-MLGOLLRUSA-N 1 0 393.476 1.555 20 30 GDEDRO C=C(C)[C@@H](CC(=O)N1CC[C@H](Nc2cc(C)[nH+]cc2-c2nn[nH]n2)C1)OCC ZINC001573293078 946947068 /nfs/dbraw/zinc/94/70/68/946947068.db2.gz LRAPVQIAUGDHJK-WMLDXEAASA-N 1 0 385.472 1.376 20 30 GDEDRO C=C(Br)C[NH2+]C[C@@H](NC(=O)c1ccc(-c2nn[nH]n2)[nH]1)C1CC1 ZINC001573293511 946960701 /nfs/dbraw/zinc/96/07/01/946960701.db2.gz YPHZABZMWZSFEC-GFCCVEGCSA-N 1 0 380.250 1.201 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N[C@H](C)C[NH2+]Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001573294359 946985034 /nfs/dbraw/zinc/98/50/34/946985034.db2.gz DBUGLNREBXDPEH-DQYPLSBCSA-N 1 0 388.447 1.581 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N(C)C1CC(Nc2cc(C)[nH+]cc2-c2nn[nH]n2)C1 ZINC001573294880 947003561 /nfs/dbraw/zinc/00/35/61/947003561.db2.gz LNZKFRBBXQXXLB-GULCKSEBSA-N 1 0 397.483 1.375 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC[C@]2(CC[N@H+](Cc3ccccc3-c3nn[nH]n3)C2)C1 ZINC001573566348 947025238 /nfs/dbraw/zinc/02/52/38/947025238.db2.gz BLSKKVXWDSUFLZ-MGPUTAFESA-N 1 0 379.468 1.841 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CC[C@]2(CC[N@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C2)C1 ZINC001573566729 947029207 /nfs/dbraw/zinc/02/92/07/947029207.db2.gz GFCMYFVBVBEAIZ-DJJJIMSYSA-N 1 0 383.431 1.590 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CC[C@@]2(CC[N@H+](Cc3ccc(-c4nn[nH]n4)cc3F)C2)C1 ZINC001573566692 947030242 /nfs/dbraw/zinc/03/02/42/947030242.db2.gz FLABYRMBXVGDNI-ORAYPTAESA-N 1 0 383.431 1.590 20 30 GDEDRO C[C@@H](C#N)C(=O)N1C[C@@H](c2ccccc2)[C@H](Nc2cc[nH+]cc2-c2nn[nH]n2)C1 ZINC001573569666 947077331 /nfs/dbraw/zinc/07/73/31/947077331.db2.gz DMKTWEHECFGHAP-QANKJYHBSA-N 1 0 388.435 1.250 20 30 GDEDRO C=C(C)[C@@H](CC(=O)N[C@H]1C[C@@H]([NH2+]Cc2ccc(-c3nn[nH]n3)cc2)C1)OCC ZINC001573300071 947104292 /nfs/dbraw/zinc/10/42/92/947104292.db2.gz NWLUFELYUPXKKZ-FGTMMUONSA-N 1 0 384.484 1.975 20 30 GDEDRO C=C[C@H](C(=O)N1CC[C@H](Nc2cc(C)[nH+]cc2-c2nn[nH]n2)C1)c1ccccc1 ZINC001573300750 947120473 /nfs/dbraw/zinc/12/04/73/947120473.db2.gz NBDSBMQICBRIKK-IRXDYDNUSA-N 1 0 389.463 1.975 20 30 GDEDRO C[C@@H](C#N)C(=O)N[C@@H]1CC12CC[NH+](Cc1ccc(F)c(-c3nn[nH]n3)c1)CC2 ZINC001573575337 947136162 /nfs/dbraw/zinc/13/61/62/947136162.db2.gz XILRVQPCFZVHFM-BLLLJJGKSA-N 1 0 383.431 1.636 20 30 GDEDRO C[C@@H](C#N)C(=O)NC[C@]1(C)CCC[N@H+](Cc2cc(F)ccc2-c2nn[nH]n2)C1 ZINC001573576949 947157403 /nfs/dbraw/zinc/15/74/03/947157403.db2.gz KJZUFIXIZLKLMP-DJJJIMSYSA-N 1 0 385.447 1.884 20 30 GDEDRO C[C@H](C#N)C(=O)NC[C@@]1(C)CCC[N@H+](Cc2cc(F)ccc2-c2nn[nH]n2)C1 ZINC001573576947 947158187 /nfs/dbraw/zinc/15/81/87/947158187.db2.gz KJZUFIXIZLKLMP-BFUOFWGJSA-N 1 0 385.447 1.884 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N1CCC[C@@H]1C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1F ZINC001573309824 947210251 /nfs/dbraw/zinc/21/02/51/947210251.db2.gz OZHJMRQVVXPTTN-DNVCBOLYSA-N 1 0 388.447 1.414 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@@H]1Cc2ccccc2[C@H]1[NH2+]Cc1ccc(-c2nn[nH]n2)cc1 ZINC001573586095 947275702 /nfs/dbraw/zinc/27/57/02/947275702.db2.gz ZHGRFPJLWCCYCO-UPRAQXHNSA-N 1 0 387.447 1.898 20 30 GDEDRO C[C@@H](C#N)C(=O)N[C@H]1CC[C@H](C[NH2+]Cc2ccc(F)c(-c3nn[nH]n3)c2)CC1 ZINC001573586559 947290761 /nfs/dbraw/zinc/29/07/61/947290761.db2.gz QURPZAUVHICUJN-YDHLFZDLSA-N 1 0 385.447 1.930 20 30 GDEDRO CN(Cc1cccc(C#N)c1)C[C@@H](O)C[N@H+](C)Cc1cccc(-c2nn[nH]n2)c1 ZINC000825976573 947392976 /nfs/dbraw/zinc/39/29/76/947392976.db2.gz LXKWPHGPHDWATA-HXUWFJFHSA-N 1 0 391.479 1.663 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)N1CC[C@@H]([NH2+]Cc2ccc(OC)c(-c3nn[nH]n3)c2)C1 ZINC001573350416 947597507 /nfs/dbraw/zinc/59/75/07/947597507.db2.gz DWEOLVZQQHFGIU-INMHGKMJSA-N 1 0 398.467 1.157 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)N1CCCC[C@@H]1C[NH2+]Cc1ccccc1-c1nn[nH]n1 ZINC001573350964 947606162 /nfs/dbraw/zinc/60/61/62/947606162.db2.gz MHZDPQNPSGEAHI-QRQLOZEOSA-N 1 0 396.495 1.929 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)N[C@H](C)C1CCN(c2cc[nH+]cc2-c2nn[nH]n2)CC1 ZINC001573351060 947609190 /nfs/dbraw/zinc/60/91/90/947609190.db2.gz JGMQQRPQCJGMFV-SIIHOXLZSA-N 1 0 397.483 1.574 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)NCC[C@H](C)[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001573352038 947622556 /nfs/dbraw/zinc/62/25/56/947622556.db2.gz SYCPBZPTODURFB-QEORTHHSSA-N 1 0 388.447 1.581 20 30 GDEDRO C[C@@H]1[C@H](NC(=O)c2cc(C#N)c[nH]2)CCC[N@@H+]1Cc1ccccc1-c1nn[nH]n1 ZINC001575883878 949829036 /nfs/dbraw/zinc/82/90/36/949829036.db2.gz HIZNMDRHXSUFOQ-CXAGYDPISA-N 1 0 390.451 1.849 20 30 GDEDRO C[C@H]1[C@H]([NH2+]Cc2ccc(-c3nn[nH]n3)cc2)CCN1C(=O)c1c[nH]c(C#N)c1 ZINC001575907803 950342648 /nfs/dbraw/zinc/34/26/48/950342648.db2.gz QWLUYYOMUPIAMF-YVEFUNNKSA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@@H]1[C@@H]([NH2+]Cc2cccc(-c3nn[nH]n3)c2)CCN1C(=O)c1ccc(C#N)[nH]1 ZINC001575908484 950365223 /nfs/dbraw/zinc/36/52/23/950365223.db2.gz CFKHZJXXYGOCIO-WBMJQRKESA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@@H]1CN(C(=O)C#CC2CC2)C[C@H]1C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1F ZINC001576220331 950830959 /nfs/dbraw/zinc/83/09/59/950830959.db2.gz XETPHUADJSUUJK-CXAGYDPISA-N 1 0 382.443 1.603 20 30 GDEDRO C[C@@H](C[NH2+]Cc1cc(C#N)ccc1F)N(C)C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001575077819 951674599 /nfs/dbraw/zinc/67/45/99/951674599.db2.gz IARVTFGQKQNSPY-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H](CNc1cnc(-c2nn[nH]n2)c(C#N)n1)[NH+]1CCN(c2ccccc2)CC1 ZINC001575147369 952198530 /nfs/dbraw/zinc/19/85/30/952198530.db2.gz RVVYISBBLZIKQJ-CQSZACIVSA-N 1 0 390.455 1.151 20 30 GDEDRO N#Cc1nc(NC2CC[NH+](CCc3ccccc3)CC2)cnc1-c1nn[nH]n1 ZINC001571116877 952478379 /nfs/dbraw/zinc/47/83/79/952478379.db2.gz FKIRJEFDOACHNU-UHFFFAOYSA-N 1 0 375.440 1.647 20 30 GDEDRO C[C@H]1CN(C(=O)c2ccc(C#N)[nH]2)C[C@@H]1[NH2+]Cc1ccccc1-c1nn[nH]n1 ZINC001571120674 952506379 /nfs/dbraw/zinc/50/63/79/952506379.db2.gz PDCOZECRJAUSBJ-SJCJKPOMSA-N 1 0 376.424 1.317 20 30 GDEDRO [NH2+]=C(NCCNS(=O)(=O)c1cccs1)N[C@@H]1CCOc2ccccc21 ZINC000160484825 530552325 /nfs/dbraw/zinc/55/23/25/530552325.db2.gz FVBQSIZTYUXKBI-CYBMUJFWSA-N 1 0 380.495 1.455 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)CC1 ZINC000171721900 530602102 /nfs/dbraw/zinc/60/21/02/530602102.db2.gz QXNWFQMFTQFKMA-UHFFFAOYSA-N 1 0 385.917 1.971 20 30 GDEDRO C[N@H+](CCCc1[nH]nc(N)c1C#N)[C@@H](C(N)=O)c1ccc(Br)cc1 ZINC000121411565 530956214 /nfs/dbraw/zinc/95/62/14/530956214.db2.gz OBRLVMQQQALQEE-CQSZACIVSA-N 1 0 391.273 1.717 20 30 GDEDRO Cc1nc(Br)ccc1NC(=O)C(=O)N(CCC#N)CCC[NH+](C)C ZINC000122156257 530967576 /nfs/dbraw/zinc/96/75/76/530967576.db2.gz NTACIKCUJTYQGH-UHFFFAOYSA-N 1 0 396.289 1.785 20 30 GDEDRO C[NH+]=C(NCC1CCN(S(C)(=O)=O)CC1)N[C@H](C)Cc1ccc(C)s1 ZINC000261863230 531100749 /nfs/dbraw/zinc/10/07/49/531100749.db2.gz ZOGLWYWSOHCDJL-CYBMUJFWSA-N 1 0 386.587 1.824 20 30 GDEDRO C[C@H](NC(=[NH2+])NC[C@H](O)CN1CCOCC1)c1ccc(Cl)cc1Cl ZINC000264054122 531166824 /nfs/dbraw/zinc/16/68/24/531166824.db2.gz AAXDRHZRIUAXAI-AAEUAGOBSA-N 1 0 375.300 1.652 20 30 GDEDRO CO[C@H]1CCN(S(=O)(=O)c2cc(Br)cc(C#N)c2)[C@H](C[NH3+])C1 ZINC000440859298 531348888 /nfs/dbraw/zinc/34/88/88/531348888.db2.gz MYWPAGHFQVFXTI-STQMWFEESA-N 1 0 388.287 1.448 20 30 GDEDRO C#CCNC(=O)CC[N@H+]1CCC[C@@H](C(=O)Nc2ccc(Br)cn2)C1 ZINC000292817618 531380490 /nfs/dbraw/zinc/38/04/90/531380490.db2.gz NSJQKHQBWKOQGH-CYBMUJFWSA-N 1 0 393.285 1.634 20 30 GDEDRO C=CCN(C)S(=O)(=O)c1ccc(NC(=O)N[C@@H](CC[NH3+])C(F)F)cc1 ZINC000414898677 531464049 /nfs/dbraw/zinc/46/40/49/531464049.db2.gz SZTSWGDWRCHFIJ-ZDUSSCGKSA-N 1 0 376.429 1.597 20 30 GDEDRO C[NH+]1CCC(C#N)(NC(=O)CNC(=O)c2ccc(Br)s2)CC1 ZINC000546010621 531493227 /nfs/dbraw/zinc/49/32/27/531493227.db2.gz IDIAAAZSMWWJEC-UHFFFAOYSA-N 1 0 385.287 1.345 20 30 GDEDRO N#Cc1c(Br)cccc1OCC(=O)NC[C@H](O)C[NH+]1CCCCC1 ZINC000450234219 531489900 /nfs/dbraw/zinc/48/99/00/531489900.db2.gz RRRUHIVWMVDTGT-ZDUSSCGKSA-N 1 0 396.285 1.663 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)N[C@@H]1[C@H]2C[NH2+]C[C@H]21 ZINC000415765193 531527342 /nfs/dbraw/zinc/52/73/42/531527342.db2.gz UWSTVJHTCOZJGP-YABSGUDNSA-N 1 0 380.242 1.286 20 30 GDEDRO C[C@H](CCN1CC[NH+](C)CC1)NS(=O)(=O)c1ccc(CC#N)cc1Cl ZINC000451417842 531610771 /nfs/dbraw/zinc/61/07/71/531610771.db2.gz LASXNCFOUJOGGM-CQSZACIVSA-N 1 0 384.933 1.710 20 30 GDEDRO C=CC[C@@]1(C(=O)NCCNC(=O)c2cccc(Br)c2)CCC[NH2+]1 ZINC000662554577 531688101 /nfs/dbraw/zinc/68/81/01/531688101.db2.gz QORRKXKBMMNEEE-KRWDZBQOSA-N 1 0 380.286 1.993 20 30 GDEDRO N#Cc1cccc(NC(=O)C(=O)N[C@H]2CC[N@H+](CC3CC3)C2)c1Br ZINC000591413420 531721928 /nfs/dbraw/zinc/72/19/28/531721928.db2.gz ALDMWSXWCLPXKR-ZDUSSCGKSA-N 1 0 391.269 1.860 20 30 GDEDRO C[NH+]1CCC(O)(CNS(=O)(=O)c2cc(Br)cc(C#N)c2)CC1 ZINC000269839259 531779029 /nfs/dbraw/zinc/77/90/29/531779029.db2.gz YHYOHHMXQSALBE-UHFFFAOYSA-N 1 0 388.287 1.056 20 30 GDEDRO C=CCC[C@@H](CO)NC(=O)C(=O)Nc1ccc(CN(C)C)c(Br)c1 ZINC000454062086 531844494 /nfs/dbraw/zinc/84/44/94/531844494.db2.gz UHPGODOWDPBGNK-AWEZNQCLSA-N 1 0 398.301 1.893 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)CC[NH2+]C2CCN(c3nccs3)CC2)nc1 ZINC000572029620 531957315 /nfs/dbraw/zinc/95/73/15/531957315.db2.gz RGYZDBVQDIQILJ-UHFFFAOYSA-N 1 0 377.495 1.442 20 30 GDEDRO CNS(=O)(=O)[C@@H]1CCC[N@H+](CCC(=O)Nc2ccc(C#N)c(Cl)c2)C1 ZINC000369289394 531954378 /nfs/dbraw/zinc/95/43/78/531954378.db2.gz ZMEIDIIMTZMTJR-CQSZACIVSA-N 1 0 384.889 1.554 20 30 GDEDRO C[NH+](C)C[C@@H]1CCN(C(=O)C(=O)Nc2cccc(C#N)c2Br)C1 ZINC000419691352 531956375 /nfs/dbraw/zinc/95/63/75/531956375.db2.gz FQLBETITOZHEJK-NSHDSACASA-N 1 0 379.258 1.669 20 30 GDEDRO C#CCN(C)C(=O)C(=O)N(CC[NH+](C)C)Cc1ccc(Br)cc1 ZINC000299217014 531968917 /nfs/dbraw/zinc/96/89/17/531968917.db2.gz WNUWBTAEYFDALA-UHFFFAOYSA-N 1 0 380.286 1.431 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)NC1CC[NH2+]CC1 ZINC000419857449 531979581 /nfs/dbraw/zinc/97/95/81/531979581.db2.gz ZZRYJYJVKMKMOQ-UHFFFAOYSA-N 1 0 398.276 1.971 20 30 GDEDRO N#CCCC[C@@H]([NH3+])C(=O)N1CCN(C(=O)c2ccc(Br)cc2)CC1 ZINC000424117783 532084595 /nfs/dbraw/zinc/08/45/95/532084595.db2.gz ZGFCOJVWKJMGJM-OAHLLOKOSA-N 1 0 393.285 1.755 20 30 GDEDRO C[C@H]1C[C@H](NC(=O)NC[C@H]2C[N@H+](C)CCN2C)c2ccsc2S1(=O)=O ZINC000329634108 532108545 /nfs/dbraw/zinc/10/85/45/532108545.db2.gz XAAPULSKAAVLEO-OBJOEFQTSA-N 1 0 386.543 1.105 20 30 GDEDRO O=C(N[C@@H]1CN(c2ccc(Br)cc2)C1=O)[C@@H]1C[N@@H+]2CCN1CCC2 ZINC000329273773 532099848 /nfs/dbraw/zinc/09/98/48/532099848.db2.gz KDKODXYACRHLDE-CABCVRRESA-N 1 0 393.285 1.511 20 30 GDEDRO C[NH+](C)C[C@](C)(O)CNC(=O)c1sccc1S(=O)(=O)N1CCCCC1 ZINC000330376349 532120919 /nfs/dbraw/zinc/12/09/19/532120919.db2.gz HOSPJOPKWHEOPT-MRXNPFEDSA-N 1 0 389.543 1.540 20 30 GDEDRO C[C@H]([NH2+]CCS(=O)(=O)c1ccc(C#N)cc1)c1ccc(-c2nn[nH]n2)cc1 ZINC000820428711 606307622 /nfs/dbraw/zinc/30/76/22/606307622.db2.gz YWCDJIFWANOZFZ-ZDUSSCGKSA-N 1 0 382.449 1.863 20 30 GDEDRO C[C@H]([NH2+]CCS(=O)(=O)c1cccc(-c2nn[nH]n2)c1)c1ccc(C#N)cc1 ZINC000824598576 607814999 /nfs/dbraw/zinc/81/49/99/607814999.db2.gz GTLZBWSJHDTXGM-ZDUSSCGKSA-N 1 0 382.449 1.863 20 30 GDEDRO O=C(NCC[NH2+][C@H]1CCCc2cc(-c3nn[nH]n3)ccc21)C1N=CC=CC1=O ZINC000826477695 608522108 /nfs/dbraw/zinc/52/21/08/608522108.db2.gz JHWXFVGVIFQPKD-UHHPSXQGSA-N 1 0 379.424 1.360 20 30 GDEDRO C[NH+]1CCC(C#N)(NC(=O)c2cc3c(cc2Br)NC(=O)CO3)CC1 ZINC000543012536 650416634 /nfs/dbraw/zinc/41/66/34/650416634.db2.gz XYLCTVNMNCQQIY-UHFFFAOYSA-N 1 0 393.241 1.498 20 30 GDEDRO CCS(=O)(=O)c1ccc(C[NH2+]C[C@@H](O)COc2ccc(C#N)cc2)s1 ZINC000564204241 650751865 /nfs/dbraw/zinc/75/18/65/650751865.db2.gz OQJAQJBCJHPEMF-CQSZACIVSA-N 1 0 380.491 1.943 20 30 GDEDRO CN(CCC#N)C[C@@H](O)C[NH2+][C@H]1CCN(c2cccc(Br)c2)C1=O ZINC000567701685 650915846 /nfs/dbraw/zinc/91/58/46/650915846.db2.gz IGYLBIZUGARSAS-HOTGVXAUSA-N 1 0 395.301 1.350 20 30 GDEDRO C=C(Br)CNC(=O)NCc1cccc(C(=O)NCC[NH+](C)C)c1 ZINC000067411253 644554249 /nfs/dbraw/zinc/55/42/49/644554249.db2.gz LRLYHYZAWKZREF-UHFFFAOYSA-N 1 0 383.290 1.686 20 30 GDEDRO C[C@@H](C#N)Oc1ccc(C[NH2+]C[C@H](O)CS(=O)(=O)c2cccs2)cc1 ZINC000129444408 644734050 /nfs/dbraw/zinc/73/40/50/644734050.db2.gz BNPMJAZHJBMFLQ-ZFWWWQNUSA-N 1 0 380.491 1.963 20 30 GDEDRO [NH2+]=C(NC[C@H]1CCCCS1(=O)=O)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000262268164 645126927 /nfs/dbraw/zinc/12/69/27/645126927.db2.gz SJUPMJNNXFDODW-MRXNPFEDSA-N 1 0 384.933 1.744 20 30 GDEDRO NS(=O)(=O)c1ccc(CNC(=[NH2+])Nc2ccc3c(c2)OCCCO3)s1 ZINC000262352487 645128129 /nfs/dbraw/zinc/12/81/29/645128129.db2.gz UPHWUCMZRHGEAJ-UHFFFAOYSA-N 1 0 382.467 1.484 20 30 GDEDRO CCC[NH+]=C(NC[C@H]1CCS(=O)(=O)C1)N1CCSC2(CCOCC2)C1 ZINC000262372956 645129247 /nfs/dbraw/zinc/12/92/47/645129247.db2.gz IYXGGTJSNTWBMQ-OAHLLOKOSA-N 1 0 389.587 1.375 20 30 GDEDRO CS(=O)(=O)N1CC[C@@H](CNC(=[NH2+])Nc2cccc(OC(F)(F)F)c2)C1 ZINC000262371005 645129364 /nfs/dbraw/zinc/12/93/64/645129364.db2.gz LRGSFLUUOSWTNV-JTQLQIEISA-N 1 0 380.392 1.593 20 30 GDEDRO C#C[C@@H](NC(NCCN1CCOCC1)=[NH+]C)c1ccc(Br)cc1 ZINC000263168766 645148361 /nfs/dbraw/zinc/14/83/61/645148361.db2.gz RQCULCUMPXSXAJ-MRXNPFEDSA-N 1 0 379.302 1.621 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)C(=O)NCCc2cccc(Br)c2)CC1 ZINC000422292360 646057573 /nfs/dbraw/zinc/05/75/73/646057573.db2.gz GQPLYVPPIQXQCO-UHFFFAOYSA-N 1 0 394.313 1.874 20 30 GDEDRO CN(CCC#N)C[C@H](O)C[NH2+][C@@H]1CCN(c2ccc(Cl)cc2Cl)C1=O ZINC000571636686 651080225 /nfs/dbraw/zinc/08/02/25/651080225.db2.gz LJFZBYPRKVUDDB-UKRRQHHQSA-N 1 0 385.295 1.895 20 30 GDEDRO CO[C@@H]1CCN(S(=O)(=O)c2cccc(Br)c2C#N)[C@H](C[NH3+])C1 ZINC000574039748 651511317 /nfs/dbraw/zinc/51/13/17/651511317.db2.gz PEUJBSFCLKJVSW-WDEREUQCSA-N 1 0 388.287 1.448 20 30 GDEDRO N#Cc1cc(Br)cc(S(=O)(=O)N[C@@H]2C[NH2+]CCC2(F)F)c1 ZINC000580073423 651893468 /nfs/dbraw/zinc/89/34/68/651893468.db2.gz IVHKECOFFQDHET-LLVKDONJSA-N 1 0 380.214 1.596 20 30 GDEDRO N#CCN1CCC([NH2+]C[C@@H](O)COc2cc(F)cc(Br)c2)CC1 ZINC000591735967 652164617 /nfs/dbraw/zinc/16/46/17/652164617.db2.gz AZPIVWPJMWVBTH-OAHLLOKOSA-N 1 0 386.265 1.905 20 30 GDEDRO C[C@@H](O)C[N@@H+]1CCN(C(=O)Cc2ccc(Br)cc2C#N)[C@H](C)C1 ZINC000593618183 652225088 /nfs/dbraw/zinc/22/50/88/652225088.db2.gz HCNBYRXXWLNQBE-CHWSQXEVSA-N 1 0 380.286 1.777 20 30 GDEDRO N#Cc1cc(Br)ccc1CC(=O)N[C@@H]1CCC[N@@H+](CCCO)C1 ZINC000593733027 652245830 /nfs/dbraw/zinc/24/58/30/652245830.db2.gz UXHMVUPVIGJGPK-MRXNPFEDSA-N 1 0 380.286 1.826 20 30 GDEDRO N#Cc1cc(N2CC[NH+]([C@H]3CCNC(=O)CC3)CC2)ncc1Br ZINC000603391895 652709470 /nfs/dbraw/zinc/70/94/70/652709470.db2.gz VCTSKSARESZFJF-CYBMUJFWSA-N 1 0 378.274 1.506 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)NC[C@H](SCC(=O)OCC)C(F)(F)F)CC1 ZINC000828517957 654871598 /nfs/dbraw/zinc/87/15/98/654871598.db2.gz GXLUEEQWHPJFDP-ZDUSSCGKSA-N 1 0 380.432 1.675 20 30 GDEDRO C#CCNC(=O)C[N@H+]1CC[C@H](Cc2cccc(I)c2)C1 ZINC000830515061 654947900 /nfs/dbraw/zinc/94/79/00/654947900.db2.gz QRCAGAKESVOJGK-CQSZACIVSA-N 1 0 382.245 1.905 20 30 GDEDRO CC(C)(C)NS(=O)(=O)c1cc(C(=O)N[C@@H]2C[NH2+]C[C@H]2C#N)ccc1Cl ZINC000834516793 655071502 /nfs/dbraw/zinc/07/15/02/655071502.db2.gz MBWOVVCQZDVXBX-DGCLKSJQSA-N 1 0 384.889 1.258 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)NCCNC(=O)c1ccc(Br)cc1 ZINC000836487554 655145590 /nfs/dbraw/zinc/14/55/90/655145590.db2.gz HJKVOFNHVBHSDT-UHFFFAOYSA-N 1 0 395.301 1.433 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)NC[C@@H](CO)Cc1ccccc1Br ZINC000838623869 655221090 /nfs/dbraw/zinc/22/10/90/655221090.db2.gz SZJCUWCNGDYGNR-HNNXBMFYSA-N 1 0 396.329 1.854 20 30 GDEDRO C#CCN1CCN(C(=O)C[N@H+](C)CCc2cccc(Br)c2)CC1 ZINC000812907639 655222080 /nfs/dbraw/zinc/22/20/80/655222080.db2.gz QQLRQRCTAJVQQA-UHFFFAOYSA-N 1 0 378.314 1.701 20 30 GDEDRO C#CC[N@@H+](C)CCCNS(=O)(=O)c1cc(Br)cc(OC)c1 ZINC000815083422 655286311 /nfs/dbraw/zinc/28/63/11/655286311.db2.gz XNYIMZFTERZRLK-UHFFFAOYSA-N 1 0 375.288 1.691 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@@H]1NC(=O)Nc1cc(F)c(I)c(F)c1 ZINC000841092326 655308567 /nfs/dbraw/zinc/30/85/67/655308567.db2.gz CLDFOSXAXHMKAE-WKEGUHRASA-N 1 0 392.147 1.802 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)COc1cccc(I)c1 ZINC000818596000 655377041 /nfs/dbraw/zinc/37/70/41/655377041.db2.gz YMQKQMODZMPNLC-UHFFFAOYSA-N 1 0 386.233 1.741 20 30 GDEDRO N#Cc1cccc(S(=O)(=O)CC[NH2+]CC[S@](=O)Cc2ccccc2)c1 ZINC000819042816 655383730 /nfs/dbraw/zinc/38/37/30/655383730.db2.gz OEKBVUGYIGZFLZ-DEOSSOPVSA-N 1 0 376.503 1.870 20 30 GDEDRO C=CCS(=O)(=O)CC[NH2+]C[C@H](O)C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000819222004 655388334 /nfs/dbraw/zinc/38/83/34/655388334.db2.gz KXEQRFMCPVELEB-HNNXBMFYSA-N 1 0 376.519 1.185 20 30 GDEDRO C=CCS(=O)(=O)CC[NH2+]C[C@H](O)COc1cccc(Br)c1 ZINC000819221793 655388391 /nfs/dbraw/zinc/38/83/91/655388391.db2.gz IEWBYFBCEDQOHO-ZDUSSCGKSA-N 1 0 378.288 1.379 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@@H](C)C2=CC[N@H+](C)CC2)s1 ZINC000821812176 655435410 /nfs/dbraw/zinc/43/54/10/655435410.db2.gz QYUQQXQDPLCUHH-ZDUSSCGKSA-N 1 0 383.539 1.522 20 30 GDEDRO C#CC[N@@H+](C)CCCNS(=O)(=O)c1c(OC)cccc1OC(F)(F)F ZINC000859172480 655767385 /nfs/dbraw/zinc/76/73/85/655767385.db2.gz OLTJNSMRSYIWOU-UHFFFAOYSA-N 1 0 380.388 1.827 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)C(=O)Nc1c2c(ccc1Br)OCC2 ZINC000873896604 656427123 /nfs/dbraw/zinc/42/71/23/656427123.db2.gz ZOMJBFHYJIIITP-UHFFFAOYSA-N 1 0 394.269 1.394 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)NC1(c2ncc(Br)cn2)CCC1 ZINC000922628089 656497792 /nfs/dbraw/zinc/49/77/92/656497792.db2.gz BNMLIMJRFOMYIC-UHFFFAOYSA-N 1 0 380.290 1.873 20 30 GDEDRO N#Cc1cnc(Cl)c(C[NH2+]CC2CCN(S(=O)(=O)C(F)F)CC2)c1 ZINC000877038126 656648711 /nfs/dbraw/zinc/64/87/11/656648711.db2.gz IBDGMWCHAPNGIV-UHFFFAOYSA-N 1 0 378.832 1.961 20 30 GDEDRO C#C[C@H]([NH2+]Cc1ccc(S(N)(=O)=O)c(Br)c1)C1CCOCC1 ZINC000877636851 656684335 /nfs/dbraw/zinc/68/43/35/656684335.db2.gz CBSJKDFJKJOHQB-AWEZNQCLSA-N 1 0 387.299 1.615 20 30 GDEDRO C#CCC[NH+]1CCC(NC(=O)c2nn(C)cc2I)CC1 ZINC000878927099 656759618 /nfs/dbraw/zinc/75/96/18/656759618.db2.gz RLGDEOQBXPBVJU-UHFFFAOYSA-N 1 0 386.237 1.242 20 30 GDEDRO C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CO)C[NH+]1CCCC1 ZINC000879991352 656851662 /nfs/dbraw/zinc/85/16/62/656851662.db2.gz WQBZEAZLHJPKTN-KGLIPLIRSA-N 1 0 375.897 1.595 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)COc2cccc(I)c2)CC1 ZINC000928652599 656920485 /nfs/dbraw/zinc/92/04/85/656920485.db2.gz FINUHXJESMEMKP-UHFFFAOYSA-N 1 0 398.244 1.884 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)c2cnnn2-c2ccccc2Br)CC1 ZINC000928660175 656921162 /nfs/dbraw/zinc/92/11/62/656921162.db2.gz LFECEYUOTYIVAO-UHFFFAOYSA-N 1 0 388.269 1.857 20 30 GDEDRO N#Cc1nc(NC(=O)N2CCC([N@@H+]3CC[C@@H](O)C3)CC2)ccc1Br ZINC000883117988 657273321 /nfs/dbraw/zinc/27/33/21/657273321.db2.gz MJAGEGDFMUOYRA-GFCCVEGCSA-N 1 0 394.273 1.779 20 30 GDEDRO C[C@@H]1C[N@H+](CC#Cc2ccc(OC(F)(F)F)cc2)C[C@H]1CS(N)(=O)=O ZINC000933702064 657299505 /nfs/dbraw/zinc/29/95/05/657299505.db2.gz KFVNAQVSIQZPSO-OCCSQVGLSA-N 1 0 376.400 1.793 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)N[C@@H]2Cc3cc(Br)cnc3NC2=O)CC1 ZINC000889812130 658043551 /nfs/dbraw/zinc/04/35/51/658043551.db2.gz QFMMSRXGJVZISI-CQSZACIVSA-N 1 0 391.269 1.169 20 30 GDEDRO C[C@H](NC(=O)Cc1ccc(Br)cc1C#N)[C@H]1C[N@H+](C)CCN1C ZINC000896533970 658785200 /nfs/dbraw/zinc/78/52/00/658785200.db2.gz QYYSIRMHVPIQKP-BLLLJJGKSA-N 1 0 379.302 1.614 20 30 GDEDRO C=C(CC[NH+](C)C)C(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 ZINC000899943993 659071693 /nfs/dbraw/zinc/07/16/93/659071693.db2.gz VOSWBRHYEXBHBC-UHFFFAOYSA-N 1 0 385.917 1.681 20 30 GDEDRO C=C(CC[NH+](C)C)C(=O)N1CCNC(=O)[C@H]1c1cccc(Br)c1 ZINC000901272822 659206915 /nfs/dbraw/zinc/20/69/15/659206915.db2.gz UPRPZNRFMVHHBP-OAHLLOKOSA-N 1 0 380.286 1.957 20 30 GDEDRO N#CC1(C[C@@H](O)C[NH2+]CC2(n3cc(Br)cn3)CC2)CCOCC1 ZINC000905587671 659467199 /nfs/dbraw/zinc/46/71/99/659467199.db2.gz RDDIQFIIOUVWLA-CQSZACIVSA-N 1 0 383.290 1.796 20 30 GDEDRO CCOc1cc(C#N)cc(Br)c1OCC(=O)NCC#CC[NH+](C)C ZINC000913516819 660084694 /nfs/dbraw/zinc/08/46/94/660084694.db2.gz HRSXGOYZDGQWKR-UHFFFAOYSA-N 1 0 394.269 1.779 20 30 GDEDRO N#Cc1nc(N2[C@@H]3CC[C@H]2[C@@H](NC(=O)C24CC[NH+](CC2)C4)C3)sc1Cl ZINC001055069141 677679668 /nfs/dbraw/zinc/67/96/68/677679668.db2.gz IOUMUMGTYCRRCI-MDZLAQPJSA-N 1 0 377.901 1.990 20 30 GDEDRO COc1ccnc(N2CCc3c(nnn3C)[C@H]2COCC[NH+]2CCCC2)c1C#N ZINC001164717834 720177845 /nfs/dbraw/zinc/17/78/45/720177845.db2.gz MVIRDVZRWQTYED-QGZVFWFLSA-N 1 0 397.483 1.307 20 30 GDEDRO C[NH+]1CCC(CN2C(=O)CC[C@H]3[C@@H]2CCN3c2cnc(C#N)c(C#N)n2)CC1 ZINC001164826510 720343296 /nfs/dbraw/zinc/34/32/96/720343296.db2.gz KFFDHSFVBXKDCT-ROUUACIJSA-N 1 0 379.468 1.131 20 30 GDEDRO COc1cc(C#N)nc(N2CC[C@@H]3[C@H](C[C@@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)c1 ZINC001164739144 720831386 /nfs/dbraw/zinc/83/13/86/720831386.db2.gz HGVNMQDFPJRPSN-IMFGXOCKSA-N 1 0 393.495 1.933 20 30 GDEDRO N#Cc1ncc(N2CC[C@H]3C[N@H+](Cc4cccnc4)CCO[C@@H]3C2)nc1C#N ZINC001164972660 722145505 /nfs/dbraw/zinc/14/55/05/722145505.db2.gz AGFBUOLRHPAWHV-QFBILLFUSA-N 1 0 375.436 1.342 20 30 GDEDRO C[NH+](C)CCOCc1ncn2c1CN(c1ncc([N+](=O)[O-])cc1C#N)CCC2 ZINC001165000351 722252701 /nfs/dbraw/zinc/25/27/01/722252701.db2.gz ORYPRYSMEFAHCU-UHFFFAOYSA-N 1 0 385.428 1.546 20 30 GDEDRO COc1nc(N2CCCn3cnc(COCC[NH+](C)C)c3C2)c(F)cc1C#N ZINC001165002881 722256001 /nfs/dbraw/zinc/25/60/01/722256001.db2.gz VUPRLEGLPJHUBJ-UHFFFAOYSA-N 1 0 388.447 1.786 20 30 GDEDRO C[N@@H+](Cc1ccccc1C#N)C[C@H]1CCN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001571299783 946262448 /nfs/dbraw/zinc/26/24/48/946262448.db2.gz URZIMRJHXCMYGI-CQSZACIVSA-N 1 0 390.451 1.661 20 30 GDEDRO CC1(NC(=O)c2c[nH]c(C#N)c2)CC[NH+](Cc2ccccc2-c2nn[nH]n2)CC1 ZINC001571300022 946270041 /nfs/dbraw/zinc/27/00/41/946270041.db2.gz YFERJGUAEBIIRB-UHFFFAOYSA-N 1 0 390.451 1.851 20 30 GDEDRO C#CCO[C@H](C)C(=O)N(C)[C@H]1CC[N@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)C1 ZINC001573285714 946785688 /nfs/dbraw/zinc/78/56/88/946785688.db2.gz LTQLJSGNGLXKPF-HIFRSBDPSA-N 1 0 386.431 1.077 20 30 GDEDRO C#CCOCCC(=O)N1CCCC[C@H]1C[NH2+]Cc1ccccc1-c1nn[nH]n1 ZINC001573286696 946817699 /nfs/dbraw/zinc/81/76/99/946817699.db2.gz HSRVWCWFORDSDG-KRWDZBQOSA-N 1 0 382.468 1.377 20 30 GDEDRO C#Cc1cncc(C(=O)N2C[C@H](C)[C@H]([NH2+]Cc3cccc(-c4nn[nH]n4)c3)C2)c1 ZINC001573290554 946907383 /nfs/dbraw/zinc/90/73/83/946907383.db2.gz LMAOFHBBPZPLLJ-IFXJQAMLSA-N 1 0 387.447 1.493 20 30 GDEDRO C#Cc1ccccc1CC(=O)NCC1([NH2+]Cc2ccccc2-c2nn[nH]n2)CC1 ZINC001573290976 946912353 /nfs/dbraw/zinc/91/23/53/946912353.db2.gz TYWSBHPPIJBLEM-UHFFFAOYSA-N 1 0 386.459 1.829 20 30 GDEDRO C#Cc1cncc(C(=O)N[C@@H](C)C[C@H](C)[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)c1 ZINC001573291211 946915641 /nfs/dbraw/zinc/91/56/41/946915641.db2.gz AJDRZCMUPKJIEJ-GJZGRUSLSA-N 1 0 389.463 1.930 20 30 GDEDRO C=C(Br)C[NH2+][C@@H]1CCCN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1 ZINC001573293425 946958571 /nfs/dbraw/zinc/95/85/71/946958571.db2.gz VYGLETMSMKYHBF-SNVBAGLBSA-N 1 0 380.250 1.298 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)NC[C@@H](C)C[NH2+]Cc1cccc(-c2nn[nH]n2)c1 ZINC001573295158 947010140 /nfs/dbraw/zinc/01/01/40/947010140.db2.gz OGLBJGRBGFFMHJ-WBAXXEDZSA-N 1 0 384.484 1.690 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC[C@@]2(CC[N@H+](Cc3ccc(-c4nn[nH]n4)cc3)C2)C1 ZINC001573567637 947049233 /nfs/dbraw/zinc/04/92/33/947049233.db2.gz PPPPOCNUSFAAJJ-YWZLYKJASA-N 1 0 379.468 1.841 20 30 GDEDRO C=C(Cl)C[NH2+]C[C@@H]1CN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C[C@H]1OCC ZINC001573296956 947057177 /nfs/dbraw/zinc/05/71/77/947057177.db2.gz CLAXPDWFVMNUHW-TZMCWYRMSA-N 1 0 379.852 1.014 20 30 GDEDRO C[C@@H](C#N)C(=O)N[C@@H](C[NH2+]Cc1ccc(-c2nn[nH]n2)c(F)c1)C1CCCC1 ZINC001573574377 947128568 /nfs/dbraw/zinc/12/85/68/947128568.db2.gz RNKYRWYHQKNJLI-SJCJKPOMSA-N 1 0 385.447 1.930 20 30 GDEDRO C[C@@H](C#N)C(=O)N[C@@H]1CC[N@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)CC1(C)C ZINC001573574013 947128810 /nfs/dbraw/zinc/12/88/10/947128810.db2.gz QGVPMCULUCRDGP-BLLLJJGKSA-N 1 0 385.447 1.882 20 30 GDEDRO C[C@H](C#N)C(=O)NCC1(C)CC[NH+](Cc2ccc(-c3nn[nH]n3)cc2F)CC1 ZINC001573576648 947155585 /nfs/dbraw/zinc/15/55/85/947155585.db2.gz IWECZBZUTNAJHX-CYBMUJFWSA-N 1 0 385.447 1.884 20 30 GDEDRO C=C[C@@](C)(CCOC)C(=O)NCC1C[NH+](Cc2ccccc2-c2nn[nH]n2)C1 ZINC001573309011 947189949 /nfs/dbraw/zinc/18/99/49/947189949.db2.gz BDIOUGNTFFGSBE-FQEVSTJZSA-N 1 0 384.484 1.644 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N[C@@H]1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573309577 947202963 /nfs/dbraw/zinc/20/29/63/947202963.db2.gz KZFZJLOJXNVSFR-SJKOYZFVSA-N 1 0 376.486 1.336 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N1CC[C@@H](CN(C)c2cc(C)[nH+]cc2-c2nn[nH]n2)C1 ZINC001573310018 947216154 /nfs/dbraw/zinc/21/61/54/947216154.db2.gz QXHYYGABBMTNRO-LIRRHRJNSA-N 1 0 385.472 1.182 20 30 GDEDRO C[C@@H](C#N)C(=O)N[C@@H](C)C1CC[NH+](Cc2ccc(-c3nn[nH]n3)c(F)c2)CC1 ZINC001573584688 947230514 /nfs/dbraw/zinc/23/05/14/947230514.db2.gz BQFYLOMFKBGBTE-STQMWFEESA-N 1 0 385.447 1.882 20 30 GDEDRO C=CCCO[C@H](C)C(=O)N1CC[C@@H]([NH2+]Cc2ccc(-c3nn[nH]n3)c(F)c2)C1 ZINC001573336102 947501308 /nfs/dbraw/zinc/50/13/08/947501308.db2.gz IMWMIMLHRCRWGN-UKRRQHHQSA-N 1 0 388.447 1.678 20 30 GDEDRO C=CCCO[C@@H](C)C(=O)N(C)C[C@@H]1CC[N@@H+]1Cc1ccc(-c2nn[nH]n2)cc1 ZINC001573336851 947510538 /nfs/dbraw/zinc/51/05/38/947510538.db2.gz RXQWJXNMWZIONT-YJBOKZPZSA-N 1 0 384.484 1.881 20 30 GDEDRO C=CCOCC(=O)N1CCCC[C@@H]1C[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001573343482 947558963 /nfs/dbraw/zinc/55/89/63/947558963.db2.gz POHLKAVABYFTND-OAHLLOKOSA-N 1 0 388.447 1.679 20 30 GDEDRO C=CCOCC(=O)N[C@@H]1CC[C@H]2CN(c3cc[nH+]cc3-c3nn[nH]n3)C[C@@H]2C1 ZINC001573343820 947565010 /nfs/dbraw/zinc/56/50/10/947565010.db2.gz SWGLMNGCGHGOOD-SOUVJXGZSA-N 1 0 383.456 1.185 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)NCCCN(c1cc(C)[nH+]cc1-c1nn[nH]n1)C(C)C ZINC001573351699 947620159 /nfs/dbraw/zinc/62/01/59/947620159.db2.gz OZZKOROROMGKSB-QAPCUYQASA-N 1 0 399.499 1.882 20 30 GDEDRO CC#CCCCC(=O)N1CC[C@H]([NH2+]Cc2ccc(OC)c(-c3nn[nH]n3)c2)C1 ZINC001573358379 947661035 /nfs/dbraw/zinc/66/10/35/947661035.db2.gz JHNGPAHMGQRDNM-INIZCTEOSA-N 1 0 382.468 1.759 20 30 GDEDRO C[C@@H](NC(=O)C#CC1CC1)[C@H]1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001575248096 949061279 /nfs/dbraw/zinc/06/12/79/949061279.db2.gz NIZHPLOLRMIFTP-BEFAXECRSA-N 1 0 378.480 1.997 20 30 GDEDRO C[C@H]1[C@@H]([NH2+]Cc2cccc(C#N)c2)CCN1C(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001575908673 950373834 /nfs/dbraw/zinc/37/38/34/950373834.db2.gz CYLOFZGDXCEYIV-WFASDCNBSA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@H](CNC(=O)c1ccc(-c2nn[nH]n2)[nH]1)[N@H+](C)Cc1ccc(F)c(C#N)c1 ZINC001575012067 950871617 /nfs/dbraw/zinc/87/16/17/950871617.db2.gz VQSNNRZHBGYYDG-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H](C[C@@H](C)[NH2+]Cc1ccc(C#N)s1)NC(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001574527536 950892620 /nfs/dbraw/zinc/89/26/20/950892620.db2.gz DADCZHLZSKNHGX-GHMZBOCLSA-N 1 0 384.469 1.815 20 30 GDEDRO C[C@](C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1)(NC(=O)c1c[nH]c(C#N)c1)C1CC1 ZINC001575091678 951781658 /nfs/dbraw/zinc/78/16/58/951781658.db2.gz UPBFSQFQMORWOF-HXUWFJFHSA-N 1 0 390.451 1.755 20 30 GDEDRO C[C@H](C[NH2+]Cc1ccc(-c2nn[nH]n2)c(F)c1)N(C)C(=O)c1cc(C#N)c[nH]1 ZINC001575091971 951786687 /nfs/dbraw/zinc/78/66/87/951786687.db2.gz WWBYTSSKBKGAAM-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@H](C[NH2+]Cc1ccc(C#N)cc1F)N(C)C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001575101410 951859324 /nfs/dbraw/zinc/85/93/24/951859324.db2.gz DRPWOZRPJLBUIN-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@H]1C[C@@H]([NH2+]Cc2ccc(C#N)s2)CN1C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001571210387 953072036 /nfs/dbraw/zinc/07/20/36/953072036.db2.gz QEMOPEMWZIPNQF-ZYHUDNBSSA-N 1 0 382.453 1.521 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC[C@@H]2[C@@H]1CC[N@@H+]2Cc1ccc(-c2nn[nH]n2)c(F)c1 ZINC001571229470 953169847 /nfs/dbraw/zinc/16/98/47/953169847.db2.gz FWBLVWUKMDHRQW-JLZZUVOBSA-N 1 0 383.431 1.731 20 30 GDEDRO C[C@H](O)C[NH+]1CCC(CN(C)S(=O)(=O)c2cccc(Cl)c2C#N)CC1 ZINC000161455318 530560311 /nfs/dbraw/zinc/56/03/11/530560311.db2.gz UQGYUVSDIDJWFM-ZDUSSCGKSA-N 1 0 385.917 1.925 20 30 GDEDRO CS(=O)(=O)N[C@H]1CCC[N@H+](CCC(=O)Nc2ccc(C#N)c(Cl)c2)C1 ZINC000101544602 530824354 /nfs/dbraw/zinc/82/43/54/530824354.db2.gz AVMRWGVQWZKSHE-AWEZNQCLSA-N 1 0 384.889 1.554 20 30 GDEDRO CNS(=O)(=O)c1ccc(Cl)c(C(=O)N(CCC#N)CCC[NH+](C)C)c1 ZINC000264138081 531169957 /nfs/dbraw/zinc/16/99/57/531169957.db2.gz FTTJSZWCRLNUGT-UHFFFAOYSA-N 1 0 386.905 1.556 20 30 GDEDRO COc1ccc(C(=O)N[C@](C)(C#N)CN(C)C)cc1I ZINC000520413396 531227778 /nfs/dbraw/zinc/22/77/78/531227778.db2.gz WDFMSIJASLWFIS-CQSZACIVSA-N 1 0 387.221 1.873 20 30 GDEDRO CC[NH+](CC)CCN(CCC(F)(F)F)S(=O)(=O)N1CCO[C@@H](C#N)C1 ZINC000409510689 531255501 /nfs/dbraw/zinc/25/55/01/531255501.db2.gz CHASKZABUDXCGX-ZDUSSCGKSA-N 1 0 386.440 1.052 20 30 GDEDRO CO[C@@H]1CCN(S(=O)(=O)c2cc(Br)cc(C#N)c2)[C@H](C[NH3+])C1 ZINC000440859297 531349002 /nfs/dbraw/zinc/34/90/02/531349002.db2.gz MYWPAGHFQVFXTI-QWHCGFSZSA-N 1 0 388.287 1.448 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)C(=O)Nc1cc(F)cc(F)c1Br ZINC000293390319 531418252 /nfs/dbraw/zinc/41/82/52/531418252.db2.gz NQCVMHQOKRGHDA-UHFFFAOYSA-N 1 0 388.212 1.737 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1 ZINC000293508623 531425251 /nfs/dbraw/zinc/42/52/51/531425251.db2.gz XVSVTHUNRKPLNR-UHFFFAOYSA-N 1 0 377.242 1.331 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)c1cc2c(cc1Br)NC(=O)CO2 ZINC000293905533 531451791 /nfs/dbraw/zinc/45/17/91/531451791.db2.gz FNYICBPASIHUQP-UHFFFAOYSA-N 1 0 380.242 1.465 20 30 GDEDRO N#Cc1c(Br)cccc1OCC(=O)NCCC[NH+]1CCC(O)CC1 ZINC000449933682 531482007 /nfs/dbraw/zinc/48/20/07/531482007.db2.gz DEUSWPPKADEIJH-UHFFFAOYSA-N 1 0 396.285 1.663 20 30 GDEDRO C[NH+]1CCC(CCO)(NC(=O)COc2cccc(Br)c2C#N)CC1 ZINC000450685051 531506307 /nfs/dbraw/zinc/50/63/07/531506307.db2.gz SKERGQSMPBGOMR-UHFFFAOYSA-N 1 0 396.285 1.663 20 30 GDEDRO Cc1nsc(N2CCN(C(=O)N[C@H](CC[NH3+])C(F)(F)F)CC2)c1C#N ZINC000416040563 531554780 /nfs/dbraw/zinc/55/47/80/531554780.db2.gz HOHIFKCZOWSDLO-LLVKDONJSA-N 1 0 376.408 1.435 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2CC[C@@]3(C2)CCC[NH2+]C3)ccc1Br ZINC000583132181 531565464 /nfs/dbraw/zinc/56/54/64/531565464.db2.gz SFQBNKLCWYDOHS-KRWDZBQOSA-N 1 0 391.269 1.861 20 30 GDEDRO CN(CCC#N)C[C@H](O)C[NH2+]Cc1cc(Br)c2c(c1)OCCO2 ZINC000583138744 531566083 /nfs/dbraw/zinc/56/60/83/531566083.db2.gz HLIHIMSBXMNENK-CYBMUJFWSA-N 1 0 384.274 1.516 20 30 GDEDRO C=CCN1C(=S)N=NC1c1sc(NC(=O)C[C@@H]2C[NH2+]CCO2)nc1C ZINC000269220528 531625582 /nfs/dbraw/zinc/62/55/82/531625582.db2.gz ZUMCREXRXWFMFC-SNVBAGLBSA-N 1 0 380.499 1.502 20 30 GDEDRO C#CC[N@@H+](CCC(=O)NC(N)=O)[C@H]1CCOc2ccc(Br)cc21 ZINC000365205163 531627849 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C[NH+](C)CC[C@@](C)(O)CNC(=O)COc1ccc(C#N)c(Br)c1 ZINC000420005034 531995463 /nfs/dbraw/zinc/99/54/63/531995463.db2.gz XBBKJCHOZLFNJS-MRXNPFEDSA-N 1 0 384.274 1.518 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)C(=O)N[C@H](C)c2ccc(Br)cn2)CC1 ZINC000286828405 532180047 /nfs/dbraw/zinc/18/00/47/532180047.db2.gz WYEQIOLLNGIBHB-GFCCVEGCSA-N 1 0 395.301 1.788 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2C[C@@H]3CCC[C@@H]([NH3+])[C@@H]3C2)ccc1Br ZINC000332395237 532184585 /nfs/dbraw/zinc/18/45/85/532184585.db2.gz YLOFRBHSDZLSPN-PSOPSSQASA-N 1 0 391.269 1.845 20 30 GDEDRO N#Cc1ccsc1NC(=O)CC[N@@H+]1CCC[C@@H](N2CCCS2(=O)=O)C1 ZINC000376439624 532214481 /nfs/dbraw/zinc/21/44/81/532214481.db2.gz DFJLZEOPPYQVDT-CQSZACIVSA-N 1 0 382.511 1.448 20 30 GDEDRO CS(=O)(=O)N[C@@H]1CCCC[C@H]1[NH2+][C@H]1CCN(c2sccc2C#N)C1=O ZINC000334059408 532262258 /nfs/dbraw/zinc/26/22/58/532262258.db2.gz XWBBMLCBJKKZIF-MCIONIFRSA-N 1 0 382.511 1.175 20 30 GDEDRO C[C@@H]([NH2+]CCS(=O)(=O)c1ccc(C#N)cn1)c1ccc([S@](C)=O)cc1 ZINC000289973180 532334741 /nfs/dbraw/zinc/33/47/41/532334741.db2.gz QFHDTQCLAKJQMG-OZAJXLCCSA-N 1 0 377.491 1.815 20 30 GDEDRO C[NH+](C)Cc1ccc(C(N)=NOCCOc2ccc(-c3nn[nH]n3)cc2)cc1 ZINC000821587198 606178684 /nfs/dbraw/zinc/17/86/84/606178684.db2.gz LGIRKTPZHULWOK-UHFFFAOYSA-N 1 0 381.440 1.644 20 30 GDEDRO C#CCC[NH+]1CCC(NS(=O)(=O)c2ccc(-c3nn[nH]n3)c(Cl)c2)CC1 ZINC000819698035 606337069 /nfs/dbraw/zinc/33/70/69/606337069.db2.gz QIVUWBMJNUSMSJ-UHFFFAOYSA-N 1 0 394.888 1.286 20 30 GDEDRO C[NH+](C)CCn1cc(NS(=O)(=O)c2cccc(Cl)c2C#N)ccc1=O ZINC000535139560 650242351 /nfs/dbraw/zinc/24/23/51/650242351.db2.gz WGEADDLHOQIOJU-UHFFFAOYSA-N 1 0 380.857 1.736 20 30 GDEDRO C#CCOc1ccc(Br)cc1C[NH2+]CCNS(=O)(=O)CC ZINC000066876205 644549292 /nfs/dbraw/zinc/54/92/92/644549292.db2.gz RNZWRBPWHJFUCG-UHFFFAOYSA-N 1 0 375.288 1.490 20 30 GDEDRO CC[NH+]=C(NCC1CCN(S(C)(=O)=O)CC1)N1CCS[C@@H](C(C)C)C1 ZINC000261674864 645115542 /nfs/dbraw/zinc/11/55/42/645115542.db2.gz CLDLQUUQDKHLFE-MRXNPFEDSA-N 1 0 390.619 1.697 20 30 GDEDRO 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N#Cc1ncn(CC[NH2+]C[C@@H](O)COc2cc(F)cc(Br)c2)n1 ZINC000575040830 651578433 /nfs/dbraw/zinc/57/84/33/651578433.db2.gz PFFDUGILVOQZJN-GFCCVEGCSA-N 1 0 384.209 1.081 20 30 GDEDRO COC[C@@]1(CNS(=O)(=O)c2ccc(C#N)c(Br)c2)CCC[NH2+]1 ZINC000582300773 651987063 /nfs/dbraw/zinc/98/70/63/651987063.db2.gz CTZPGGHSWUPVEM-AWEZNQCLSA-N 1 0 388.287 1.368 20 30 GDEDRO CC[C@@H]1CN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CC[C@H]1[NH3+] ZINC000591304021 652160766 /nfs/dbraw/zinc/16/07/66/652160766.db2.gz KFTWRRKDLUESKR-QMTHXVAHSA-N 1 0 379.258 1.845 20 30 GDEDRO N#Cc1sccc1S(=O)(=O)NCc1ccccc1C[N@H+]1CC[C@H](O)C1 ZINC000593576329 652218869 /nfs/dbraw/zinc/21/88/69/652218869.db2.gz QTCLBUUYVQGCSI-HNNXBMFYSA-N 1 0 377.491 1.665 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N[C@H]2CC[NH2+]C23CCC3)cc1Br ZINC000599891594 652516975 /nfs/dbraw/zinc/51/69/75/652516975.db2.gz ORYAENIPCPEQQC-ZDUSSCGKSA-N 1 0 377.242 1.660 20 30 GDEDRO C=CCC[C@@H](O)C[NH+]1CCN(c2ncc(I)cn2)CC1 ZINC000602957943 652661644 /nfs/dbraw/zinc/66/16/44/652661644.db2.gz WDPOEIKNWBLHSK-CYBMUJFWSA-N 1 0 388.253 1.530 20 30 GDEDRO CC(=NNC(=S)NCCC[NH+](C)C)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000731929476 654454000 /nfs/dbraw/zinc/45/40/00/654454000.db2.gz XNHLNBSSHZPADW-UHFFFAOYSA-N 1 0 385.559 1.077 20 30 GDEDRO C=C[C@@H](O)C(=O)NC1CC[NH+](CCOc2ccc(Br)cc2)CC1 ZINC000668911719 654494621 /nfs/dbraw/zinc/49/46/21/654494621.db2.gz XCSDIGPQVTWUJB-MRXNPFEDSA-N 1 0 383.286 1.955 20 30 GDEDRO C#CCC[NH+]1CCC(NS(=O)(=O)c2ccc(S(=O)(=O)CC)cc2)CC1 ZINC000748671643 654809695 /nfs/dbraw/zinc/80/96/95/654809695.db2.gz GPNCWBCUNPLDID-UHFFFAOYSA-N 1 0 384.523 1.246 20 30 GDEDRO Cc1cc(Br)ncc1NC(=O)C(=O)N(CCC#N)CCC[NH+](C)C ZINC000783918626 654873543 /nfs/dbraw/zinc/87/35/43/654873543.db2.gz ITJJMURWBZAPEB-UHFFFAOYSA-N 1 0 396.289 1.785 20 30 GDEDRO C#CC[N@H+](C)CCCNS(=O)(=O)c1cnc(Cl)c(Br)c1 ZINC000831637148 654990171 /nfs/dbraw/zinc/99/01/71/654990171.db2.gz HKBURQLNSDMNQC-UHFFFAOYSA-N 1 0 380.695 1.731 20 30 GDEDRO C[C@@H](Cn1cc(Br)ccc1=O)[NH2+]CCNC(=O)C1N=CC=CC1=O ZINC000788648546 655001241 /nfs/dbraw/zinc/00/12/41/655001241.db2.gz YXXASDGJBRZBPU-RJLNKPMYSA-N 1 0 395.257 1.115 20 30 GDEDRO O=C(NCC[NH2+]Cc1cccc(I)c1)C1N=CC=CC1=O ZINC000790545177 655051259 /nfs/dbraw/zinc/05/12/59/655051259.db2.gz SOSNRGUONNPSOD-CCEZHUSRSA-N 1 0 397.216 1.907 20 30 GDEDRO COCCN1C(=O)[C@H](CC(=O)NCC[NH+](C)C)SC1=Nc1ccsc1 ZINC000790735243 655055857 /nfs/dbraw/zinc/05/58/57/655055857.db2.gz HLIGFJXZASHMTI-ZDUSSCGKSA-N 1 0 384.527 1.394 20 30 GDEDRO COCCN1C(=O)[C@@H](CC(=O)NCC[NH+](C)C)SC1=Nc1ccsc1 ZINC000790735199 655055883 /nfs/dbraw/zinc/05/58/83/655055883.db2.gz HLIGFJXZASHMTI-CYBMUJFWSA-N 1 0 384.527 1.394 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@H]1NC(=O)c1cc(F)c(F)cc1I ZINC000834480979 655069801 /nfs/dbraw/zinc/06/98/01/655069801.db2.gz YOZIILQKQNJORC-UPONEAKYSA-N 1 0 377.132 1.411 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)CCc1nc(-c2cc(Br)cs2)no1 ZINC000834493917 655070491 /nfs/dbraw/zinc/07/04/91/655070491.db2.gz ISDLNSUUUIZQJS-PSASIEDQSA-N 1 0 396.270 1.721 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@H]1NC(=O)Cc1csc(NC(=O)Cc2cccs2)n1 ZINC000834521420 655071728 /nfs/dbraw/zinc/07/17/28/655071728.db2.gz IIZBRDFJEJKZOR-GXFFZTMASA-N 1 0 375.479 1.156 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)NCC1CCN(c2cc[nH+]cc2)CC1 ZINC000807662844 655087920 /nfs/dbraw/zinc/08/79/20/655087920.db2.gz HITZXDOFPWLRIE-UHFFFAOYSA-N 1 0 381.274 1.439 20 30 GDEDRO C#CCN1CCN(C(=O)C[NH2+][C@H](c2cncc(Br)c2)C2CC2)CC1 ZINC000792934392 655101611 /nfs/dbraw/zinc/10/16/11/655101611.db2.gz LPXYZCWSAPDJSU-SFHVURJKSA-N 1 0 391.313 1.662 20 30 GDEDRO C=C(C[NH+](C)C)C(=O)NC[C@H](CO)Cc1ccc(OC)c(Br)c1 ZINC000836993928 655162954 /nfs/dbraw/zinc/16/29/54/655162954.db2.gz ZXEXBUFXOCICPR-CQSZACIVSA-N 1 0 385.302 1.843 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)Nc1ccc(OCC[NH+](C)C)c(C)c1 ZINC000839470342 655247673 /nfs/dbraw/zinc/24/76/73/655247673.db2.gz NDGNILZIERZPIT-UHFFFAOYSA-N 1 0 384.274 1.899 20 30 GDEDRO C#CC[N@H+](C)CCCNS(=O)(=O)c1cc(Br)cc([N+](=O)[O-])c1 ZINC000815082594 655286295 /nfs/dbraw/zinc/28/62/95/655286295.db2.gz AQSTVTODUFQVQK-UHFFFAOYSA-N 1 0 390.259 1.591 20 30 GDEDRO C#C[C@H](NC(=O)NCCCN1CC[NH2+]CC1)c1ccc(Br)cc1 ZINC000841920654 655354916 /nfs/dbraw/zinc/35/49/16/655354916.db2.gz XFAFFSYMJSGJIU-INIZCTEOSA-N 1 0 379.302 1.718 20 30 GDEDRO C[C@H]([NH2+][C@@H]1CC[C@H](C#N)C1)c1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1 ZINC000818357248 655373143 /nfs/dbraw/zinc/37/31/43/655373143.db2.gz XOGZDYKEYANCQO-KCQAQPDRSA-N 1 0 385.511 1.755 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)[C@@H]1CCN(c2ccccc2Br)C1=O ZINC000818593348 655376953 /nfs/dbraw/zinc/37/69/53/655376953.db2.gz VICNJUQEGTTXGY-AWEZNQCLSA-N 1 0 392.297 1.873 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1 ZINC000843460622 655395327 /nfs/dbraw/zinc/39/53/27/655395327.db2.gz IBHKFPQAGPFLFK-IUODEOHRSA-N 1 0 381.885 1.654 20 30 GDEDRO Cc1c2cc(Br)ccc2oc(=O)c1C(=O)N[C@@H]1C[NH2+]C[C@@H]1C#N ZINC000843461734 655395485 /nfs/dbraw/zinc/39/54/85/655395485.db2.gz 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C=CCNS(=O)(=O)c1ccc(CC(=O)N2C[C@@H]3CCC[C@H]([NH3+])[C@H]3C2)s1 ZINC000876800298 656632530 /nfs/dbraw/zinc/63/25/30/656632530.db2.gz PSXHBULFLRSGKO-QEJZJMRPSA-N 1 0 383.539 1.341 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)[C@@H]1CCC(=O)N1Cc1ccc(Br)cc1 ZINC000876803577 656632540 /nfs/dbraw/zinc/63/25/40/656632540.db2.gz XCMBWSXNHDMZON-YUELXQCFSA-N 1 0 391.269 1.168 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2C[C@H](C[NH3+])[C@H](C)C[C@@H]2C)s1 ZINC000876927632 656640871 /nfs/dbraw/zinc/64/08/71/656640871.db2.gz HRUCDVNHEFLNJQ-RDBSUJKOSA-N 1 0 385.555 1.587 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)CN(C)C(=O)c2ccc(Br)s2)CC1 ZINC000928657554 656920614 /nfs/dbraw/zinc/92/06/14/656920614.db2.gz NOJHKKIAGKDEJU-UHFFFAOYSA-N 1 0 398.326 1.796 20 30 GDEDRO NS(=O)(=O)CCC[NH+]1C[C@H]2[C@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F ZINC000932945171 657232167 /nfs/dbraw/zinc/23/21/67/657232167.db2.gz SAQQEPFYJAVMBT-BQBZGAKWSA-N 1 0 390.296 1.768 20 30 GDEDRO NC(=O)NC(=O)CC[NH+]1C[C@H]2[C@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F 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389.241 1.332 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)NC[C@H]2CCCCC[NH2+]2)cc1Br ZINC000906740651 659578958 /nfs/dbraw/zinc/57/89/58/659578958.db2.gz SXVJRVKZADYCMI-CYBMUJFWSA-N 1 0 379.258 1.908 20 30 GDEDRO C=CCN(Cc1ccc(Cl)s1)C(=O)C[C@@H]1CS(=O)(=O)[C@@H]2C[NH2+]C[C@@H]12 ZINC000912068568 660026410 /nfs/dbraw/zinc/02/64/10/660026410.db2.gz SLVVQBQEZGPMGJ-KWCYVHTRSA-N 1 0 388.942 1.939 20 30 GDEDRO CCOCCC[NH+]=C(NCCS(=O)(=O)N1CCSCC1)NC(C)(C)C ZINC000912499111 660040092 /nfs/dbraw/zinc/04/00/92/660040092.db2.gz KVIGWMQFVFWYBU-UHFFFAOYSA-N 1 0 394.607 1.125 20 30 GDEDRO N#Cc1nc(Cl)ccc1C(F)(F)N1Cc2ncnn2C2(CC[NH2+]CC2)C1 ZINC001164415012 718884948 /nfs/dbraw/zinc/88/49/48/718884948.db2.gz FAAUYYIPAAHPSX-UHFFFAOYSA-N 1 0 379.802 1.842 20 30 GDEDRO Cn1nnc2c1CCN(c1ncc(C#N)cc1C#N)[C@H]2COCC[NH+]1CCCC1 ZINC001164715887 720174171 /nfs/dbraw/zinc/17/41/71/720174171.db2.gz CWWNYQNWZGVAKJ-SFHVURJKSA-N 1 0 392.467 1.170 20 30 GDEDRO Cn1nnc2c1CCN(c1nccc(F)c1C#N)[C@@H]2COCC[NH+]1CCCC1 ZINC001164716551 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C=C(C)CC[N@@H+]1C[C@H]2[C@@H](C1)[C@@H]1CC[C@H]2CN1C(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001573293838 946969422 /nfs/dbraw/zinc/96/94/22/946969422.db2.gz LEKMWSNXNOFRCX-BORJPKMPSA-N 1 0 381.484 1.943 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N[C@H]1C[C@H](C[NH2+]Cc2cccc(-c3nn[nH]n3)c2)C1 ZINC001573294319 946986147 /nfs/dbraw/zinc/98/61/47/946986147.db2.gz BLKRKTRCMQDRHP-WNHJNPCNSA-N 1 0 396.495 1.832 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC(C[N@H+](C)Cc2ccc(-c3nn[nH]n3)c(F)c2)CC1 ZINC001573565985 947017965 /nfs/dbraw/zinc/01/79/65/947017965.db2.gz YFLLBOPFYOXRRT-ZDUSSCGKSA-N 1 0 385.447 1.836 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC[C@]2(CC[N@H+](Cc3ccccc3-c3nn[nH]n3)C2)C1 ZINC001573566346 947025491 /nfs/dbraw/zinc/02/54/91/947025491.db2.gz BLSKKVXWDSUFLZ-FOIQADDNSA-N 1 0 379.468 1.841 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1CC[C@H]([N@H+](C)Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001573295760 947028678 /nfs/dbraw/zinc/02/86/78/947028678.db2.gz UHFUAXBHCNFHSC-FHWLQOOXSA-N 1 0 396.495 1.881 20 30 GDEDRO C[C@H](C#N)C(=O)N1CC[C@]2(CC[N@H+](Cc3ccc(-c4nn[nH]n4)cc3F)C2)C1 ZINC001573566693 947029796 /nfs/dbraw/zinc/02/97/96/947029796.db2.gz FLABYRMBXVGDNI-YJYMSZOUSA-N 1 0 383.431 1.590 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC[C@]2(CC[N@H+](Cc3ccc(-c4nn[nH]n4)s3)C2)C1 ZINC001573566903 947031467 /nfs/dbraw/zinc/03/14/67/947031467.db2.gz HHYFSNMJGXYWFT-FZKQIMNGSA-N 1 0 385.497 1.902 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CC[C@@]2(CC[N@H+](Cc3ccc(-c4nn[nH]n4)c(F)c3)C2)C1 ZINC001573568206 947070352 /nfs/dbraw/zinc/07/03/52/947070352.db2.gz ZFSKZPBCBVWAII-ORAYPTAESA-N 1 0 383.431 1.590 20 30 GDEDRO C[C@H](C#N)C(=O)N1C[C@H]2C[N@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C[C@@]2(C)C1 ZINC001573571083 947100278 /nfs/dbraw/zinc/10/02/78/947100278.db2.gz YYIITNSPNDJMFA-TVZGQMOCSA-N 1 0 383.431 1.446 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@@H](C[NH2+]Cc1cc(F)ccc1-c1nn[nH]n1)C1CCCC1 ZINC001573571718 947102607 /nfs/dbraw/zinc/10/26/07/947102607.db2.gz AGAQYYMJPNNYTC-PXAZEXFGSA-N 1 0 385.447 1.930 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N1CCC([C@@H](C)Nc2cc[nH+]cc2-c2nn[nH]n2)CC1 ZINC001573308989 947189837 /nfs/dbraw/zinc/18/98/37/947189837.db2.gz ATFFKRLDIBPNKW-BFUOFWGJSA-N 1 0 385.472 1.050 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N1CCC[C@@H]([N@H+](C)Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001573309340 947197019 /nfs/dbraw/zinc/19/70/19/947197019.db2.gz HDWAXDKOGVRCDQ-YLJYHZDGSA-N 1 0 384.484 1.617 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N[C@H]1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573309576 947203528 /nfs/dbraw/zinc/20/35/28/947203528.db2.gz KZFZJLOJXNVSFR-SJCJKPOMSA-N 1 0 376.486 1.336 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N1C[C@@H](C)[C@H](CCNc2cc(C)[nH+]cc2-c2nn[nH]n2)C1 ZINC001573309950 947212952 /nfs/dbraw/zinc/21/29/52/947212952.db2.gz QGCMRMVVEQXFMZ-RCDCFZSISA-N 1 0 399.499 1.216 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N[C@]1(C)CC[N@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)C1 ZINC001573310027 947215901 /nfs/dbraw/zinc/21/59/01/947215901.db2.gz RKMJMVPWOAWHGN-MOPGFXCFSA-N 1 0 388.447 1.414 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N(C)CC(C)(C)C[NH2+]Cc1ccc(-c2nn[nH]n2)s1 ZINC001573310344 947221906 /nfs/dbraw/zinc/22/19/06/947221906.db2.gz WSUAXAWBYZEMDX-SFHVURJKSA-N 1 0 392.529 1.830 20 30 GDEDRO C=CCC(CC=C)C(=O)N1C[C@@H](CNc2cc[nH+]cc2-c2nn[nH]n2)[C@H](C)C1 ZINC001573318387 947307162 /nfs/dbraw/zinc/30/71/62/947307162.db2.gz BEEXUUUDOGRBHR-GDBMZVCRSA-N 1 0 381.484 1.958 20 30 GDEDRO C=CCCCC(=O)N1CCO[C@H](C[NH2+]Cc2cc(-c3nn[nH]n3)ccc2F)C1 ZINC001573334509 947455779 /nfs/dbraw/zinc/45/57/79/947455779.db2.gz NELGKRINRRUDKS-MRXNPFEDSA-N 1 0 388.447 1.679 20 30 GDEDRO C=CCCCC(=O)N1CCO[C@@H](C[NH2+]Cc2cc(-c3nn[nH]n3)ccc2F)C1 ZINC001573334508 947456638 /nfs/dbraw/zinc/45/66/38/947456638.db2.gz NELGKRINRRUDKS-INIZCTEOSA-N 1 0 388.447 1.679 20 30 GDEDRO C=CCCOCC(=O)N1C[C@H]([NH2+]Cc2ccc(-c3nn[nH]n3)cc2)C(C)(C)C1 ZINC001573337116 947514237 /nfs/dbraw/zinc/51/42/37/947514237.db2.gz UUIJYUVEMJVQNW-KRWDZBQOSA-N 1 0 384.484 1.786 20 30 GDEDRO 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N#Cc1ccc(NC(=O)C(=O)N[C@@H](C[NH3+])C2CCCC2)cc1Br ZINC000415822011 531537545 /nfs/dbraw/zinc/53/75/45/531537545.db2.gz JTEPHCLWKOQMMN-AWEZNQCLSA-N 1 0 379.258 1.893 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N[C@@H]2CC[C@H]3C[NH2+]C[C@H]3C2)ccc1Br ZINC000415879201 531548315 /nfs/dbraw/zinc/54/83/15/531548315.db2.gz PDVZZPDDQRLOPI-CYZMBNFOSA-N 1 0 391.269 1.764 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)NC[C@H]2CCC[C@H]([NH3+])C2)cc1Br ZINC000415805362 531534215 /nfs/dbraw/zinc/53/42/15/531534215.db2.gz IWJVDTAFMKKDCP-JQWIXIFHSA-N 1 0 379.258 1.893 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)N[C@H](C(N)=O)c2cccc(Br)c2)CC1 ZINC000280922815 531558693 /nfs/dbraw/zinc/55/86/93/531558693.db2.gz PSTGMXOVDAJKOZ-HNNXBMFYSA-N 1 0 395.301 1.925 20 30 GDEDRO N#CCc1ccc(S(=O)(=O)NCCCC[N@H+]2CCC[C@H]2CO)c(Cl)c1 ZINC000451227481 531570003 /nfs/dbraw/zinc/57/00/03/531570003.db2.gz LNCMVEUWUVKEDC-HNNXBMFYSA-N 1 0 385.917 1.921 20 30 GDEDRO C[C@@H]1CC[N@H+](C)CCN1C(=O)C(=O)Nc1ccc(Br)c(C#N)c1 ZINC000556128213 531588140 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CO[C@@H]1CCN(S(=O)(=O)c2ccc(C#N)c(Br)c2)[C@@H](C[NH3+])C1 ZINC000592386079 531784211 /nfs/dbraw/zinc/78/42/11/531784211.db2.gz BFDPYEXCDIZFBD-VXGBXAGGSA-N 1 0 388.287 1.448 20 30 GDEDRO C[NH2+]CCCc1[nH]nc(NC(=O)C[C@@H](C)n2cc(Br)cn2)c1C#N ZINC000592943553 531813473 /nfs/dbraw/zinc/81/34/73/531813473.db2.gz CDOAPQSMXJIMCL-SNVBAGLBSA-N 1 0 394.277 1.982 20 30 GDEDRO C[NH+](C)C[C@]1(O)CCCN(C(=O)Cc2ccc(Br)cc2C#N)C1 ZINC000597582398 531948601 /nfs/dbraw/zinc/94/86/01/531948601.db2.gz BTHPETNVQKLSSG-QGZVFWFLSA-N 1 0 380.286 1.778 20 30 GDEDRO C[C@H]1C[C@@H](NC(=O)C(=O)Nc2cccc(C#N)c2Br)CC[N@@H+]1C ZINC000419667970 531949905 /nfs/dbraw/zinc/94/99/05/531949905.db2.gz CPFQZSVGTFSHFF-JQWIXIFHSA-N 1 0 379.258 1.858 20 30 GDEDRO CN(C(=O)C(=O)Nc1cccc(C#N)c1Br)[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000419692609 531957604 /nfs/dbraw/zinc/95/76/04/531957604.db2.gz GXLWSUUKVSSCHP-CYBMUJFWSA-N 1 0 391.269 1.954 20 30 GDEDRO COCC[NH2+]CCCNC(=O)C(=O)Nc1cccc(C#N)c1Br ZINC000419727251 531963560 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CN1CCC([NH+]2CCC(NC(=O)c3csc(S(N)(=O)=O)c3)CC2)CC1 ZINC000329302078 532102335 /nfs/dbraw/zinc/10/23/35/532102335.db2.gz WPKPDSMNEROCOO-UHFFFAOYSA-N 1 0 386.543 1.259 20 30 GDEDRO Cc1c(NC(=O)C(=O)NCCOCC[NH+](C)C)ccc(Br)c1C#N ZINC000425756724 532150322 /nfs/dbraw/zinc/15/03/22/532150322.db2.gz NKXNWDWBQQGRGA-UHFFFAOYSA-N 1 0 397.273 1.262 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2C[C@@H]3CCC[C@@H]([NH3+])[C@H]3C2)ccc1Br ZINC000332395240 532184480 /nfs/dbraw/zinc/18/44/80/532184480.db2.gz YLOFRBHSDZLSPN-VZJVUDMVSA-N 1 0 391.269 1.845 20 30 GDEDRO N#Cc1ccsc1NC(=O)CC[N@@H+]1CCC[C@H](N2CCCS2(=O)=O)C1 ZINC000376439623 532214676 /nfs/dbraw/zinc/21/46/76/532214676.db2.gz DFJLZEOPPYQVDT-AWEZNQCLSA-N 1 0 382.511 1.448 20 30 GDEDRO CS(=O)(=O)N[C@H]1CCCC[C@@H]1[NH2+]CC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000429715902 532232514 /nfs/dbraw/zinc/23/25/14/532232514.db2.gz JLHSHMJEJCBBQT-GJZGRUSLSA-N 1 0 384.889 1.600 20 30 GDEDRO C[N@@H+]1CC[C@@H]2OCCN(C(=O)COc3ccc(C#N)c(Br)c3)[C@@H]2C1 ZINC000333112325 532220365 /nfs/dbraw/zinc/22/03/65/532220365.db2.gz SKTCCRMNOQPBTG-CVEARBPZSA-N 1 0 394.269 1.631 20 30 GDEDRO C=C(C)C[NH+]1CCC(NC(=O)NCCNc2ccc(-c3nn[nH]n3)cn2)CC1 ZINC000735399059 598369476 /nfs/dbraw/zinc/36/94/76/598369476.db2.gz OJLKPXSYLZFXQZ-UHFFFAOYSA-N 1 0 385.476 1.013 20 30 GDEDRO C#CCC[NH+]1CCC(NC(=O)[C@@H](Oc2ccccc2-c2nn[nH]n2)C(C)C)CC1 ZINC000819693470 599392418 /nfs/dbraw/zinc/39/24/18/599392418.db2.gz SFAWXXSEMOIHMZ-IBGZPJMESA-N 1 0 396.495 1.874 20 30 GDEDRO COc1ccc(C[NH2+]C2CCN(c3ccc(C#N)cn3)CC2)cc1-c1nn[nH]n1 ZINC000821809796 599425236 /nfs/dbraw/zinc/42/52/36/599425236.db2.gz RZSPCNSSSZJUOC-UHFFFAOYSA-N 1 0 390.451 1.901 20 30 GDEDRO COc1ccc(CON=C(N)c2ccc(C[NH+](C)C)cc2)cc1-c1nn[nH]n1 ZINC000826206761 607973668 /nfs/dbraw/zinc/97/36/68/607973668.db2.gz KFWMJOZYKXQEBI-UHFFFAOYSA-N 1 0 381.440 1.774 20 30 GDEDRO CN(CCC#N)C(=O)CC[N@@H+]1CCCN(c2ccccc2-c2nn[nH]n2)CC1 ZINC000825914571 608088601 /nfs/dbraw/zinc/08/86/01/608088601.db2.gz KIEGJFBDQHBMEB-UHFFFAOYSA-N 1 0 382.472 1.141 20 30 GDEDRO CC(C)(C#N)CNC(=O)N1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000824058857 609411518 /nfs/dbraw/zinc/41/15/18/609411518.db2.gz FWKUHYBWQKGYMT-UHFFFAOYSA-N 1 0 382.472 1.634 20 30 GDEDRO C[NH+](C)CCCN(CCC#N)C(=O)C(=O)Nc1nc(C(F)(F)F)cs1 ZINC000551492283 650607603 /nfs/dbraw/zinc/60/76/03/650607603.db2.gz LHHHBQIICFAXRS-UHFFFAOYSA-N 1 0 377.392 1.794 20 30 GDEDRO C[NH+]1CCN(c2cc(CNS(=O)(=O)c3ccc(C#N)s3)ccn2)CC1 ZINC000559578550 650733888 /nfs/dbraw/zinc/73/38/88/650733888.db2.gz OCXIKVYZZAHWAX-UHFFFAOYSA-N 1 0 377.495 1.245 20 30 GDEDRO COC[C@@]1(CNS(=O)(=O)c2cccc(Br)c2C#N)CCC[NH2+]1 ZINC000567862025 650924832 /nfs/dbraw/zinc/92/48/32/650924832.db2.gz GTZXFSAHVIRHKN-AWEZNQCLSA-N 1 0 388.287 1.368 20 30 GDEDRO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N1CCS[C@@H](C(C)C)C1 ZINC000261660472 645115100 /nfs/dbraw/zinc/11/51/00/645115100.db2.gz AZBCNICDGAPOLI-CQSZACIVSA-N 1 0 394.632 1.014 20 30 GDEDRO [NH2+]=C(NCc1nnc2c(Cl)cc(C(F)(F)F)cn12)NC[C@H]1CCCO1 ZINC000261884209 645118846 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C[NH+]=C(NCCOc1ncc(Cl)cc1Cl)NCCN1CCOCC1 ZINC000305065618 645239782 /nfs/dbraw/zinc/23/97/82/645239782.db2.gz MUFFTWNLMBJJHU-UHFFFAOYSA-N 1 0 376.288 1.264 20 30 GDEDRO CS(=O)(=O)N[C@H]1CCCC[C@@H]1[NH2+]CC(=O)Nc1cccc2nsnc21 ZINC000330255122 645350946 /nfs/dbraw/zinc/35/09/46/645350946.db2.gz PMCGVLDREMKDOG-QWRGUYRKSA-N 1 0 383.499 1.729 20 30 GDEDRO C=C[C@@H]1OCCC[C@H]1[NH2+]Cc1ccc(S(N)(=O)=O)c(Br)c1 ZINC000419706294 645926941 /nfs/dbraw/zinc/92/69/41/645926941.db2.gz CQWYDXQVTAFEJD-OLZOCXBDSA-N 1 0 375.288 1.920 20 30 GDEDRO N#CCCC[C@H]([NH3+])C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000424074617 646160620 /nfs/dbraw/zinc/16/06/20/646160620.db2.gz HQTXOUGUCVIICA-NSHDSACASA-N 1 0 390.918 1.256 20 30 GDEDRO N#CCCC[C@@H]([NH3+])C(=O)N1CCNC(=O)[C@H]1c1ccc(Br)cc1 ZINC000424178011 646161363 /nfs/dbraw/zinc/16/13/63/646161363.db2.gz VTHMOGAYXMEGKV-ZIAGYGMSSA-N 1 0 379.258 1.470 20 30 GDEDRO CC(C)[C@H]1[N@H+](C)C[C@@]12C[C@@H](O)[C@H](NS(=O)(=O)Cc1csc(C#N)c1)C2 ZINC000920274344 660268424 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20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2CCC3(CC[NH2+]C3)CC2)cc1Br ZINC000584578456 652076571 /nfs/dbraw/zinc/07/65/71/652076571.db2.gz BUAOJFZEUUWAJA-UHFFFAOYSA-N 1 0 391.269 1.861 20 30 GDEDRO N#Cc1cc(Br)ccc1CC(=O)N[C@@H](CO)C[NH+]1CCCCC1 ZINC000593701369 652238991 /nfs/dbraw/zinc/23/89/91/652238991.db2.gz GNHMHVAJVFAKIG-MRXNPFEDSA-N 1 0 380.286 1.826 20 30 GDEDRO CN(C)CC[N@H+](C)CCCNC(=O)Cc1ccc(Br)cc1C#N ZINC000593716533 652242836 /nfs/dbraw/zinc/24/28/36/652242836.db2.gz RRSQGSOODZXPNQ-UHFFFAOYSA-N 1 0 381.318 1.863 20 30 GDEDRO CCO[C@@H]1CN(S(=O)(=O)c2cccc(Br)c2C#N)C[C@H]1C[NH3+] ZINC000593731171 652244856 /nfs/dbraw/zinc/24/48/56/652244856.db2.gz SZCLQUSPJJLLLK-ZWNOBZJWSA-N 1 0 388.287 1.305 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)NCCC2CC[NH2+]CC2)cc1Br ZINC000593766220 652247555 /nfs/dbraw/zinc/24/75/55/652247555.db2.gz YXYQRVCMULXFJR-UHFFFAOYSA-N 1 0 379.258 1.765 20 30 GDEDRO CC(=NNCC(F)(F)F)c1ccc(S(=O)(=O)NCCC[NH+](C)C)cc1 ZINC000769810873 654483735 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C#CC[N@H+](C)CCCNC(=O)N[C@@H](CO)c1ccc(Br)c(F)c1 ZINC000836491423 655145569 /nfs/dbraw/zinc/14/55/69/655145569.db2.gz RNIDHJXLTIHVSG-HNNXBMFYSA-N 1 0 386.265 1.876 20 30 GDEDRO C#CC[N@H+](C)CCCNS(=O)(=O)c1ccc(Br)c(C(C)=O)c1 ZINC000815082411 655286236 /nfs/dbraw/zinc/28/62/36/655286236.db2.gz PCOWLYYSNMWAQL-UHFFFAOYSA-N 1 0 387.299 1.885 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@H]2C[C@@H](C)[N@@H+](C3CC3)C2)s1 ZINC000820720204 655414356 /nfs/dbraw/zinc/41/43/56/655414356.db2.gz FSEKZIZBURVMJI-OLZOCXBDSA-N 1 0 383.539 1.496 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@H]2C[C@H]([NH+](C)C)C2(C)C)s1 ZINC000824095700 655471637 /nfs/dbraw/zinc/47/16/37/655471637.db2.gz VCYBQKFIPCTKQB-KBPBESRZSA-N 1 0 385.555 1.600 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@@H]2CC[N@@H+](C(C)(C)C)C2)s1 ZINC000824386081 655474686 /nfs/dbraw/zinc/47/46/86/655474686.db2.gz JBSCJGWUKANRPL-CYBMUJFWSA-N 1 0 385.555 1.744 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)NN2C(=O)c3ccc(Br)cc3C2=O)CC1 ZINC000848271879 655486519 /nfs/dbraw/zinc/48/65/19/655486519.db2.gz VFYZUYKFLTZJPK-UHFFFAOYSA-N 1 0 390.237 1.422 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[C@@H]3[C@@H](CC[N@H+]3C)C2)s1 ZINC000827211680 655507754 /nfs/dbraw/zinc/50/77/54/655507754.db2.gz KAJQELHOLGIBFV-DZGCQCFKSA-N 1 0 383.539 1.308 20 30 GDEDRO C#CCOc1ccc(Br)cc1C[NH2+]C[C@]12COC(=O)N1CCOC2 ZINC000865769424 655926130 /nfs/dbraw/zinc/92/61/30/655926130.db2.gz WLWCGPKNHBOXDU-KRWDZBQOSA-N 1 0 395.253 1.772 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)NC[C@@H](C)C[NH+]2CCCC2)s1 ZINC000874094323 656442429 /nfs/dbraw/zinc/44/24/29/656442429.db2.gz ZUEZVCJDQJEVNH-CQSZACIVSA-N 1 0 385.555 1.603 20 30 GDEDRO C#CCN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc([C@H](C)NC(C)=O)s1 ZINC000922024391 656442772 /nfs/dbraw/zinc/44/27/72/656442772.db2.gz QHHJADFXSOSIPB-ZDUSSCGKSA-N 1 0 383.539 1.663 20 30 GDEDRO C#CCN(C1CC[NH+](C)CC1)S(=O)(=O)[C@@H](CC(=O)OCC)C(F)(F)F ZINC000922022594 656442788 /nfs/dbraw/zinc/44/27/88/656442788.db2.gz OQHJLSKEIIXLGF-ZDUSSCGKSA-N 1 0 384.420 1.230 20 30 GDEDRO C[N@@H+]1CC[C@H]2CN(C(=O)C(=O)Nc3cccc(C#N)c3Br)CC[C@H]21 ZINC000874174616 656448412 /nfs/dbraw/zinc/44/84/12/656448412.db2.gz PSMWMDPKMIUBKY-GXTWGEPZSA-N 1 0 391.269 1.812 20 30 GDEDRO C[N@@H+]1CCC[C@H]2[C@@H]1CCN2C(=O)C(=O)Nc1ccc(Br)c(C#N)c1 ZINC000874366734 656465436 /nfs/dbraw/zinc/46/54/36/656465436.db2.gz IQQGETKTTIMQAM-GJZGRUSLSA-N 1 0 391.269 1.954 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)N[C@@H]1CC[N@@H+](Cc2ccc(C)cc2)C1 ZINC000875703735 656554938 /nfs/dbraw/zinc/55/49/38/656554938.db2.gz IBECPNIOLKORJI-OAHLLOKOSA-N 1 0 380.286 1.710 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)COc2ccc(I)cc2)CC1 ZINC000928661300 656920998 /nfs/dbraw/zinc/92/09/98/656920998.db2.gz QBPVBKKZNHKBAK-UHFFFAOYSA-N 1 0 398.244 1.884 20 30 GDEDRO CC[C@H]1COCCN1CCNC(=O)Nc1ccc(Br)c(C#N)n1 ZINC000883121962 657273840 /nfs/dbraw/zinc/27/38/40/657273840.db2.gz WMHLAEOKQWYHQR-NSHDSACASA-N 1 0 382.262 1.948 20 30 GDEDRO CO[C@@H]1CN(c2nc(Cl)c(C#N)s2)C[C@H]1NC(=O)[C@@H]1CC[N@H+](C)[C@@H]1C ZINC001043012206 657759144 /nfs/dbraw/zinc/75/91/44/657759144.db2.gz WQPYSJOSVHSNEX-DDHJBXDOSA-N 1 0 383.905 1.328 20 30 GDEDRO C=C(CC[NH+](C)C)C(=O)N1CCNC(=O)[C@@H]1c1ccccc1Br ZINC000901282255 659208029 /nfs/dbraw/zinc/20/80/29/659208029.db2.gz UCRKAYZGOVTQIU-HNNXBMFYSA-N 1 0 380.286 1.957 20 30 GDEDRO COCC[C@H]1C[NH2+]CCN1C(=O)C(=O)Nc1ccc(Br)c(C#N)c1 ZINC000906753773 659582104 /nfs/dbraw/zinc/58/21/04/659582104.db2.gz BCYXGEJWLVRMOP-ZDUSSCGKSA-N 1 0 395.257 1.096 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)Cc1ccc(S(=O)(=O)CC(F)(F)F)cc1 ZINC000913518855 660084974 /nfs/dbraw/zinc/08/49/74/660084974.db2.gz DINZGUPGKWRELN-UHFFFAOYSA-N 1 0 376.400 1.246 20 30 GDEDRO C[NH+](C)CC1(O)CCN(C(=O)COc2cccc(Br)c2C#N)CC1 ZINC000913677642 660091978 /nfs/dbraw/zinc/09/19/78/660091978.db2.gz YGKUAQKRBGNTEZ-UHFFFAOYSA-N 1 0 396.285 1.615 20 30 GDEDRO CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1CCN2CC[NH2+]C[C@@H]2C1 ZINC001164398719 718836236 /nfs/dbraw/zinc/83/62/36/718836236.db2.gz KEOATWQNPSKIMG-GFCCVEGCSA-N 1 0 399.829 1.422 20 30 GDEDRO COc1ccnc(N2CC[C@@H]3[C@H](C[C@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)c1C#N ZINC001164746048 720823231 /nfs/dbraw/zinc/82/32/31/720823231.db2.gz XRVRUGMAKLVEIF-ZHALLVOQSA-N 1 0 393.495 1.933 20 30 GDEDRO COC(=O)c1cc(C#N)cnc1N1CC[N@@H+]2C[C@H](OCc3cccnc3)C[C@@H]2C1 ZINC001164880415 721177183 /nfs/dbraw/zinc/17/71/83/721177183.db2.gz WKHMYHYKMMAIMQ-QZTJIDSGSA-N 1 0 393.447 1.615 20 30 GDEDRO C=CCNC(=O)c1cccnc1N1C[C@H]2CC[N@@H+](Cc3cnn(C)c3)C[C@@H]2C1 ZINC001164765958 721197992 /nfs/dbraw/zinc/19/79/92/721197992.db2.gz ITNHRLXYUWNSAA-QZTJIDSGSA-N 1 0 380.496 1.689 20 30 GDEDRO CN(C)C(=O)C[N@@H+]1CCOCC2(CCN(c3nc(Cl)ncc3C#N)CC2)C1 ZINC001164868521 721267540 /nfs/dbraw/zinc/26/75/40/721267540.db2.gz AGVSEBTXLIOUJB-UHFFFAOYSA-N 1 0 392.891 1.009 20 30 GDEDRO C=CCOC[C@@H]1CCC[C@@]12CN(c1ccc(N3CC[NH+](C)CC3)nn1)CCO2 ZINC001164975633 722167032 /nfs/dbraw/zinc/16/70/32/722167032.db2.gz ILIAJQKHMDWSTG-GHTZIAJQSA-N 1 0 387.528 1.807 20 30 GDEDRO N#Cc1ccc(C(=O)N2CCCC[C@H]2C[NH2+]Cc2cccc(-c3nn[nH]n3)c2)[nH]1 ZINC001571298186 946208820 /nfs/dbraw/zinc/20/88/20/946208820.db2.gz BOMQOCPJQJJGBM-KRWDZBQOSA-N 1 0 390.451 1.851 20 30 GDEDRO N#Cc1c[nH]c(C(=O)N[C@H]2CCC[C@@H]([NH2+]Cc3ccc(-c4nn[nH]n4)cc3)C2)c1 ZINC001571299814 946261427 /nfs/dbraw/zinc/26/14/27/946261427.db2.gz VIZUFOLNBDYMNA-SJORKVTESA-N 1 0 390.451 1.897 20 30 GDEDRO N#Cc1cc(C(=O)N2CCCC[C@H]2C[NH2+]Cc2ccccc2-c2nn[nH]n2)c[nH]1 ZINC001571300140 946273110 /nfs/dbraw/zinc/27/31/10/946273110.db2.gz ZRTQXGYDWINLMP-KRWDZBQOSA-N 1 0 390.451 1.851 20 30 GDEDRO Cc1cc(NC2(C)CCN(C(=O)c3ccc(C#N)[nH]3)CC2)c(-c2nn[nH]n2)c[nH+]1 ZINC001571302543 946308816 /nfs/dbraw/zinc/30/88/16/946308816.db2.gz ARFDSQWAFZIBDP-UHFFFAOYSA-N 1 0 391.439 1.299 20 30 GDEDRO Cc1cc(NC[C@]2(C)CCN(C(=O)c3ccc(C#N)[nH]3)C2)c(-c2nn[nH]n2)c[nH+]1 ZINC001571303222 946327809 /nfs/dbraw/zinc/32/78/09/946327809.db2.gz MDGUIEOGXIPKSM-IBGZPJMESA-N 1 0 391.439 1.156 20 30 GDEDRO C#CCC[N@H+]1CCC[C@H]([C@H]2CCCCN2C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001573283593 946719780 /nfs/dbraw/zinc/71/97/80/946719780.db2.gz VNNVZHVLYIEUEL-MAUKXSAKSA-N 1 0 381.484 1.925 20 30 GDEDRO C#CCO[C@@H](C)C(=O)N[C@H]1CCC[N@H+](Cc2ccccc2-c2nn[nH]n2)CC1 ZINC001573286399 946805394 /nfs/dbraw/zinc/80/53/94/946805394.db2.gz ARZUQMJGGKKZTK-RDJZCZTQSA-N 1 0 382.468 1.376 20 30 GDEDRO C#CCOCCC(=O)N(CC)[C@H]1CCN(c2cc(C)[nH+]cc2-c2nn[nH]n2)C1 ZINC001573287001 946824139 /nfs/dbraw/zinc/82/41/39/946824139.db2.gz KBPGHKCMPYFUTQ-HNNXBMFYSA-N 1 0 383.456 1.037 20 30 GDEDRO C#Cc1ccc(C(=O)N2C[C@H]3CC[N@H+](Cc4ccc(-c5nn[nH]n5)cc4)C[C@H]32)nc1 ZINC001573288892 946880461 /nfs/dbraw/zinc/88/04/61/946880461.db2.gz VESJYTVRFPTQHP-UYAOXDASSA-N 1 0 399.458 1.590 20 30 GDEDRO C#Cc1ccc(C(=O)NCC2([NH2+]Cc3ccc(-c4nn[nH]n4)s3)CC2)nc1 ZINC001573289290 946883676 /nfs/dbraw/zinc/88/36/76/946883676.db2.gz YCTHOZCLFKEYHG-UHFFFAOYSA-N 1 0 379.449 1.357 20 30 GDEDRO C#Cc1cncc(C(=O)N[C@@H](C[NH2+]Cc2ccccc2-c2nn[nH]n2)C2CC2)c1 ZINC001573291628 946921463 /nfs/dbraw/zinc/92/14/63/946921463.db2.gz GTQJSXJRWWGGQU-IBGZPJMESA-N 1 0 387.447 1.541 20 30 GDEDRO C=C(Br)C[NH2+][C@H](CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1)C1CC1 ZINC001573291849 946925160 /nfs/dbraw/zinc/92/51/60/946925160.db2.gz KRRHRPSDYUPHHM-GFCCVEGCSA-N 1 0 380.250 1.201 20 30 GDEDRO C=C(Br)C[NH2+]C[C@@H](NC(=O)c1c[nH]c(-c2nn[nH]n2)c1)C1CC1 ZINC001573293483 946958299 /nfs/dbraw/zinc/95/82/99/946958299.db2.gz XQOXDPOUNHAVIG-GFCCVEGCSA-N 1 0 380.250 1.201 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)NC[C@H]([NH2+]Cc1ccc(-c2nn[nH]n2)cc1)C1CC1 ZINC001573294547 946992496 /nfs/dbraw/zinc/99/24/96/946992496.db2.gz HKSGWYIVRSFIMV-FHWLQOOXSA-N 1 0 396.495 1.832 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1CCC[C@@H](Nc2cc(C)[nH+]cc2-c2nn[nH]n2)C1 ZINC001573295156 947008236 /nfs/dbraw/zinc/00/82/36/947008236.db2.gz OFSURDDOPBFKAP-VKJFTORMSA-N 1 0 397.483 1.376 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCCC[C@@H]1C[N@H+](C)Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001573566583 947027000 /nfs/dbraw/zinc/02/70/00/947027000.db2.gz DIIYUYXRWFPAPE-DZGCQCFKSA-N 1 0 385.447 1.978 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC[C@H](C[N@H+](C)Cc2ccc(-c3nn[nH]n3)cc2F)C1 ZINC001573567146 947039603 /nfs/dbraw/zinc/03/96/03/947039603.db2.gz IZAZJFCFLZARAQ-UONOGXRCSA-N 1 0 385.447 1.836 20 30 GDEDRO C[C@H](C#N)C(=O)N1CC[C@@H](C)C[C@H]1C[NH2+]Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001573569662 947075345 /nfs/dbraw/zinc/07/53/45/947075345.db2.gz DKBYGGXXQBNUBZ-IOASZLSFSA-N 1 0 385.447 1.882 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@@]12CCC[C@@H]1[N@H+](Cc1ccc(-c3nn[nH]n3)cc1F)CC2 ZINC001573572040 947108190 /nfs/dbraw/zinc/10/81/90/947108190.db2.gz DHSIRPULNFDWME-RNRVQEDPSA-N 1 0 383.431 1.779 20 30 GDEDRO C[C@@H](C#N)C(=O)NC1CC2(C1)CC([NH2+]Cc1ccc(-c3nn[nH]n3)c(F)c1)C2 ZINC001573573502 947123466 /nfs/dbraw/zinc/12/34/66/947123466.db2.gz ODRZFPIJTQHYBL-AIMVFPRCSA-N 1 0 383.431 1.682 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@@H]1CC12CC[NH+](Cc1cc(-c3nn[nH]n3)ccc1F)CC2 ZINC001573574716 947132585 /nfs/dbraw/zinc/13/25/85/947132585.db2.gz UAHQRDSBNNWZAF-MLGOLLRUSA-N 1 0 383.431 1.636 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N1CCC([C@@H](C)Nc2cc[nH+]cc2-c2nn[nH]n2)CC1 ZINC001573308992 947188354 /nfs/dbraw/zinc/18/83/54/947188354.db2.gz ATFFKRLDIBPNKW-YJYMSZOUSA-N 1 0 385.472 1.050 20 30 GDEDRO C[C@@H](C#N)C(=O)NC[C@@H]1C[N@H+](Cc2ccccc2-c2nn[nH]n2)CCC1(F)F ZINC001573582385 947192005 /nfs/dbraw/zinc/19/20/05/947192005.db2.gz DFUGVGZAWWGKPC-GXTWGEPZSA-N 1 0 389.410 1.600 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N[C@@H]1CCCC[C@H]1[NH2+]Cc1ccc(-c2nn[nH]n2)cc1 ZINC001573309812 947209775 /nfs/dbraw/zinc/20/97/75/947209775.db2.gz OUQXFIBQSHDMGB-HLIPFELVSA-N 1 0 384.484 1.711 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N1CCC(N(C)c2cc(C)[nH+]cc2-c2nn[nH]n2)CC1 ZINC001573309792 947211746 /nfs/dbraw/zinc/21/17/46/947211746.db2.gz OMJIAEIAZIZJBO-LJQANCHMSA-N 1 0 385.472 1.324 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N(CC[N@H+](C)Cc1ccccc1-c1nn[nH]n1)C(C)C ZINC001573310226 947217439 /nfs/dbraw/zinc/21/74/39/947217439.db2.gz VJFOQIGEEJOXLT-FQEVSTJZSA-N 1 0 386.500 1.863 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N(C)CC(C)(C)C[NH2+]Cc1ccc(-c2nn[nH]n2)s1 ZINC001573310343 947220156 /nfs/dbraw/zinc/22/01/56/947220156.db2.gz WSUAXAWBYZEMDX-GOSISDBHSA-N 1 0 392.529 1.830 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@@H](C)C1CC[NH+](Cc2ccc(-c3nn[nH]n3)cc2F)CC1 ZINC001573585009 947241842 /nfs/dbraw/zinc/24/18/42/947241842.db2.gz IRLPEFBWGLLSEN-OLZOCXBDSA-N 1 0 385.447 1.882 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@H]1CC[C@H](C[NH2+]Cc2ccc(-c3nn[nH]n3)cc2F)CC1 ZINC001573585414 947255406 /nfs/dbraw/zinc/25/54/06/947255406.db2.gz FRVYNYLRWAPCQJ-XJKCOSOUSA-N 1 0 385.447 1.930 20 30 GDEDRO C[C@@H](C#N)C(=O)NCc1ccc(CNc2cc[nH+]cc2-c2nn[nH]n2)cc1F ZINC001573586065 947277761 /nfs/dbraw/zinc/27/77/61/947277761.db2.gz YPVGREQDMLXGOS-NSHDSACASA-N 1 0 380.387 1.211 20 30 GDEDRO C=CCC1(C(=O)NC[C@@H](C)[NH2+]Cc2cccc(-c3nn[nH]n3)c2)CCOCC1 ZINC001573326334 947372412 /nfs/dbraw/zinc/37/24/12/947372412.db2.gz NREAJRYIKDYZFS-OAHLLOKOSA-N 1 0 384.484 1.834 20 30 GDEDRO C=CCC[C@H](C)[NH2+]C[C@@H]1CN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C[C@H]1OCC ZINC001573333903 947443666 /nfs/dbraw/zinc/44/36/66/947443666.db2.gz HKDPSRLQHSPZMF-YSVLISHTSA-N 1 0 387.488 1.616 20 30 GDEDRO C=CCCO[C@@H](C)C(=O)N[C@@H]1CCCC[C@H]1Nc1cc[nH+]cc1-c1nn[nH]n1 ZINC001573335607 947482502 /nfs/dbraw/zinc/48/25/02/947482502.db2.gz BFVQNVXFZDFRHP-IAOVAPTHSA-N 1 0 385.472 1.504 20 30 GDEDRO C=CCOCCCC(=O)N1CC[C@@H](Nc2cc[nH+]cc2-c2nn[nH]n2)[C@H](C)C1 ZINC001573348256 947581428 /nfs/dbraw/zinc/58/14/28/947581428.db2.gz OFYGMHWLAANODZ-GDBMZVCRSA-N 1 0 385.472 1.315 20 30 GDEDRO C[C@@H](NC(=O)C#CC1CC1)[C@@H]1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001575248097 949057578 /nfs/dbraw/zinc/05/75/78/949057578.db2.gz NIZHPLOLRMIFTP-DNVCBOLYSA-N 1 0 378.480 1.997 20 30 GDEDRO C[C@H](CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1)[N@H+](C)Cc1ccc(C#N)c(F)c1 ZINC001574976424 950073849 /nfs/dbraw/zinc/07/38/49/950073849.db2.gz SPKLMBOIIFTGRN-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO CC(C)C[C@H](CNc1cc[nH+]cc1-c1nn[nH]n1)NC(=O)c1c[nH]c(C#N)c1 ZINC001574157433 950238354 /nfs/dbraw/zinc/23/83/54/950238354.db2.gz BFKDTRQHQRJYPX-CQSZACIVSA-N 1 0 379.428 1.140 20 30 GDEDRO C[C@H]1[C@@H]([NH2+]Cc2ccc(C#N)s2)CCN1C(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001575907368 950328992 /nfs/dbraw/zinc/32/89/92/950328992.db2.gz NQTWMZFMEKSVLY-GWCFXTLKSA-N 1 0 382.453 1.521 20 30 GDEDRO C[C@H]1[C@@H]([NH2+]Cc2cccc(C#N)c2)CCN1C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001575908161 950355736 /nfs/dbraw/zinc/35/57/36/950355736.db2.gz AOVMSFCNRQUZIA-LRDDRELGSA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@H]1[C@@H]([NH2+]Cc2ccc(-c3nn[nH]n3)s2)CCN1C(=O)c1ccc(C#N)[nH]1 ZINC001575908904 950383153 /nfs/dbraw/zinc/38/31/53/950383153.db2.gz XAYWQDVRJSGLNF-GWCFXTLKSA-N 1 0 382.453 1.521 20 30 GDEDRO C[C@@H](C[C@H](C)[NH2+]Cc1ccccc1-c1nn[nH]n1)NC(=O)c1ccc(C#N)[nH]1 ZINC001574527575 950896105 /nfs/dbraw/zinc/89/61/05/950896105.db2.gz DNGYDEVJNNQEHM-STQMWFEESA-N 1 0 378.440 1.753 20 30 GDEDRO C[C@H](C[C@H](C)[NH2+]Cc1ccc(C#N)cc1)NC(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001574527870 950907934 /nfs/dbraw/zinc/90/79/34/950907934.db2.gz IEIGDOCKVNXARA-QWHCGFSZSA-N 1 0 378.440 1.753 20 30 GDEDRO C[C@H](CNC(=O)c1ccc(-c2nn[nH]n2)[nH]1)[NH2+]Cc1ccc(OCC#N)cc1 ZINC001575020310 951056420 /nfs/dbraw/zinc/05/64/20/951056420.db2.gz YPHFFLDGLXEAFD-GFCCVEGCSA-N 1 0 380.412 1.005 20 30 GDEDRO C[C@H](CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1)C[NH2+]Cc1cc(C#N)ccc1F ZINC001575078279 951679454 /nfs/dbraw/zinc/67/94/54/951679454.db2.gz LCBLNQOPPYHYBZ-NSHDSACASA-N 1 0 382.403 1.361 20 30 GDEDRO C[C@H](CNC(=O)c1cc(C#N)c[nH]1)C[NH2+]Cc1ccc(-c2nn[nH]n2)c(F)c1 ZINC001575081181 951719809 /nfs/dbraw/zinc/71/98/09/951719809.db2.gz PEYPQLOVQIBTSW-NSHDSACASA-N 1 0 382.403 1.361 20 30 GDEDRO C[C@](C[NH2+]Cc1cccc(C#N)c1)(NC(=O)c1ccc(-c2nn[nH]n2)[nH]1)C1CC1 ZINC001575114634 951959013 /nfs/dbraw/zinc/95/90/13/951959013.db2.gz RPIWHTPSWZOTOD-HXUWFJFHSA-N 1 0 390.451 1.755 20 30 GDEDRO CC(C)[C@H](CNS(=O)(=O)c1ccc(C#N)cc1Cl)N1CC[NH+](C)CC1 ZINC000183744253 530820171 /nfs/dbraw/zinc/82/01/71/530820171.db2.gz NUMPGLMANYNLHJ-INIZCTEOSA-N 1 0 384.933 1.762 20 30 GDEDRO CS(=O)(=O)NCC[C@@H]1CCCC[N@@H+]1CCC(=O)Nc1sccc1C#N ZINC000126092529 531014983 /nfs/dbraw/zinc/01/49/83/531014983.db2.gz FKWGGDKGVNGNRH-AWEZNQCLSA-N 1 0 384.527 1.742 20 30 GDEDRO CC[NH+]=C(NC[C@H]1CCN(S(C)(=O)=O)C1)N(C)Cc1cc(Cl)cn1C ZINC000261972804 531104217 /nfs/dbraw/zinc/10/42/17/531104217.db2.gz NDWROTAYQNBXDW-CYBMUJFWSA-N 1 0 389.953 1.357 20 30 GDEDRO C[NH+]=C(NCc1cc(Br)ccc1OC)N[C@@H]1CCC(=O)N(C)C1 ZINC000261880489 531101210 /nfs/dbraw/zinc/10/12/10/531101210.db2.gz UFRUFSFTLWKTGC-CYBMUJFWSA-N 1 0 383.290 1.744 20 30 GDEDRO C[NH+]=C(NCCNS(C)(=O)=O)N[C@@H](C)c1ccccc1Br ZINC000262524467 531123299 /nfs/dbraw/zinc/12/32/99/531123299.db2.gz GABRLNGQZIGPKZ-JTQLQIEISA-N 1 0 377.308 1.224 20 30 GDEDRO Cn1cc(NC(=O)N(CCC#N)CCC[NH+](C)C)cc(Br)c1=O ZINC000156254317 531204555 /nfs/dbraw/zinc/20/45/55/531204555.db2.gz AGSVUCVMAGRZKC-UHFFFAOYSA-N 1 0 384.278 1.847 20 30 GDEDRO C[N@@H+]1CCC[C@H](CNS(=O)(=O)N2CCO[C@H](C#N)C2)[C@H]1c1cccs1 ZINC000410132538 531277646 /nfs/dbraw/zinc/27/76/46/531277646.db2.gz WZIFRZZRJOUVLO-FMKPAKJESA-N 1 0 384.527 1.190 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)CNS(=O)(=O)c2ccc(F)c(Cl)c2)CC1 ZINC000528447354 531357619 /nfs/dbraw/zinc/35/76/19/531357619.db2.gz GRYRFMMQCZRFKV-UHFFFAOYSA-N 1 0 389.880 1.524 20 30 GDEDRO C[NH+](C)CCN1C[C@H](C(=O)N[C@@H](C#N)c2ccc(Br)cc2)CC1=O ZINC000266860358 531373307 /nfs/dbraw/zinc/37/33/07/531373307.db2.gz UPSVZFOHEGMIOR-HIFRSBDPSA-N 1 0 393.285 1.540 20 30 GDEDRO C#CC[N@@H+](C)CCCNS(=O)(=O)c1cc(C(=O)OC)oc1Br ZINC000293714667 531439170 /nfs/dbraw/zinc/43/91/70/531439170.db2.gz FCMAXOHYYPUQIH-UHFFFAOYSA-N 1 0 393.259 1.062 20 30 GDEDRO CCCN(C(=O)C(=O)Nc1ccc(Br)c(C#N)c1)[C@@H]1CC[NH2+]C1 ZINC000415397516 531482582 /nfs/dbraw/zinc/48/25/82/531482582.db2.gz VTUNWWPKFILXHX-CYBMUJFWSA-N 1 0 379.258 1.860 20 30 GDEDRO C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)C(=O)Nc1ccc(Br)c(C#N)c1 ZINC000294741202 531494315 /nfs/dbraw/zinc/49/43/15/531494315.db2.gz LIVRQUXDSJUFHF-BXUZGUMPSA-N 1 0 391.269 1.954 20 30 GDEDRO CNS(=O)(=O)C[C@H]1CCC[N@@H+]1CCC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000494751630 531622087 /nfs/dbraw/zinc/62/20/87/531622087.db2.gz GTNAIVRBCTYFHF-CQSZACIVSA-N 1 0 384.889 1.554 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N[C@H]2CC[N@H+](CC3CC3)C2)cc1Br ZINC000588375646 531653182 /nfs/dbraw/zinc/65/31/82/531653182.db2.gz OPWRZSYMEMTYCY-AWEZNQCLSA-N 1 0 391.269 1.860 20 30 GDEDRO CN(C)CC[N@H+](C)CCCNC(=O)COc1ccc(C#N)c(Br)c1 ZINC000451794468 531686750 /nfs/dbraw/zinc/68/67/50/531686750.db2.gz GTUSLXXNDVXJCX-UHFFFAOYSA-N 1 0 397.317 1.699 20 30 GDEDRO Cc1ncsc1C[N@@H+](C)C[C@H]1CCN(S(=O)(=O)N(C)C[C@H](C)C#N)C1 ZINC000282387854 531746713 /nfs/dbraw/zinc/74/67/13/531746713.db2.gz RGSWAOCJXLSGAL-UKRRQHHQSA-N 1 0 385.559 1.542 20 30 GDEDRO C=CCSCC[NH2+]CCS(=O)(=O)c1ccccc1S(=O)(=O)N(C)C ZINC000570956180 531943696 /nfs/dbraw/zinc/94/36/96/531943696.db2.gz WURAYOUAMYGNEN-UHFFFAOYSA-N 1 0 392.568 1.219 20 30 GDEDRO CNS(=O)(=O)[C@H]1CCC[N@H+](CCC(=O)Nc2ccc(C#N)c(Cl)c2)C1 ZINC000369289393 531955159 /nfs/dbraw/zinc/95/51/59/531955159.db2.gz ZMEIDIIMTZMTJR-AWEZNQCLSA-N 1 0 384.889 1.554 20 30 GDEDRO COc1cc(C#N)ccc1S(=O)(=O)N1CC[C@@H](C(F)(F)F)[C@H](C[NH3+])C1 ZINC000599100216 532004831 /nfs/dbraw/zinc/00/48/31/532004831.db2.gz HJFJMXRZVPEZGU-VXGBXAGGSA-N 1 0 377.388 1.715 20 30 GDEDRO C=CCS(=O)(=O)CC[NH2+]Cc1cc(Br)c2c(c1)OCCO2 ZINC000272809828 532115742 /nfs/dbraw/zinc/11/57/42/532115742.db2.gz GTWXXIJEQPFCQH-UHFFFAOYSA-N 1 0 376.272 1.911 20 30 GDEDRO CS(=O)(=O)N[C@@H]1CCCC[C@@H]1[NH2+]CC(=O)Nc1cc(Cl)ccc1C#N ZINC000429709026 532231372 /nfs/dbraw/zinc/23/13/72/532231372.db2.gz MNWHCGRLIOFJFT-UONOGXRCSA-N 1 0 384.889 1.600 20 30 GDEDRO C[C@H](CC(=O)Nc1ccc(Br)cc1)[NH2+]CCn1cnc(C#N)n1 ZINC000287733640 532237143 /nfs/dbraw/zinc/23/71/43/532237143.db2.gz YNEHLEBHTUKZRG-LLVKDONJSA-N 1 0 377.246 1.919 20 30 GDEDRO C[NH+](C)CCN(Cc1cccc(-c2nn[nH]n2)c1)S(=O)(=O)CCCCC#N ZINC000736769434 598595228 /nfs/dbraw/zinc/59/52/28/598595228.db2.gz SVPRTNRYGRCZFP-UHFFFAOYSA-N 1 0 391.501 1.254 20 30 GDEDRO COc1ccc(C[NH2+]C2CCN(c3ccc(-c4nn[nH]n4)cn3)CC2)cc1C#N ZINC000821810376 599425763 /nfs/dbraw/zinc/42/57/63/599425763.db2.gz ZUTJRKCOXRJENP-UHFFFAOYSA-N 1 0 390.451 1.901 20 30 GDEDRO C=C(Cl)CNC(=O)N1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000735402258 599452747 /nfs/dbraw/zinc/45/27/47/599452747.db2.gz OLGFUSXUHYHGJP-UHFFFAOYSA-N 1 0 375.864 1.837 20 30 GDEDRO C[NH+](C)CCn1cc(NS(=O)(=O)c2ccc(C#N)cc2Cl)ccc1=O ZINC000546564668 650478718 /nfs/dbraw/zinc/47/87/18/650478718.db2.gz WDQDXXXULOFZAO-UHFFFAOYSA-N 1 0 380.857 1.736 20 30 GDEDRO C[NH+]=C(NCC1CCN(S(C)(=O)=O)CC1)N1CCS[C@@H](C(C)C)C1 ZINC000261687600 645115706 /nfs/dbraw/zinc/11/57/06/645115706.db2.gz DSPDWOCMJXGPMT-OAHLLOKOSA-N 1 0 376.592 1.307 20 30 GDEDRO [NH2+]=C(NCCc1ccc(I)s1)NC[C@@H]1CCCO1 ZINC000261889641 645118786 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GDEDRO C[NH+]1CCN(Cc2cn3c(n2)CN(c2[nH]ccc4ncc(C#N)c2-4)CC3)CC1 ZINC001164796840 721517280 /nfs/dbraw/zinc/51/72/80/721517280.db2.gz DKGHPJOHKGJQLZ-UHFFFAOYSA-N 1 0 376.468 1.399 20 30 GDEDRO C#CCCCC(=O)N1CCC[C@](CO)([NH2+]Cc2ccccc2-c2nn[nH]n2)C1 ZINC001573285481 946780863 /nfs/dbraw/zinc/78/08/63/946780863.db2.gz YOTXTANABBLJEX-FQEVSTJZSA-N 1 0 382.468 1.113 20 30 GDEDRO C#Cc1ccc(C(=O)N[C@@H]2CCC[N@H+](Cc3ccc(-c4nn[nH]n4)cc3)C2)cn1 ZINC001573287456 946839022 /nfs/dbraw/zinc/83/90/22/946839022.db2.gz HPTKSSCFGGKBNU-LJQANCHMSA-N 1 0 387.447 1.637 20 30 GDEDRO C#Cc1ccc(C(=O)N2C[C@@H](C)[C@@H]([NH2+]Cc3cccc(-c4nn[nH]n4)c3)C2)cn1 ZINC001573289742 946891646 /nfs/dbraw/zinc/89/16/46/946891646.db2.gz PUFQYAGPFVNNHQ-KUHUBIRLSA-N 1 0 387.447 1.493 20 30 GDEDRO C#Cc1ccccc1CC(=O)N(C)CC[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001573291014 946915653 /nfs/dbraw/zinc/91/56/53/946915653.db2.gz VNTSGHZKYLCBIW-UHFFFAOYSA-N 1 0 392.438 1.778 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1CC[C@@H](CNc2cc(C)[nH+]cc2-c2nn[nH]n2)C1 ZINC001573294283 946983395 /nfs/dbraw/zinc/98/33/95/946983395.db2.gz AGUNUFOOSDEPSZ-MPGHIAIKSA-N 1 0 397.483 1.234 20 30 GDEDRO C=C(CCC(=O)OC)C(=O)N1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC001573294554 946993291 /nfs/dbraw/zinc/99/32/91/946993291.db2.gz HNTGUYLSHHEZLG-UHFFFAOYSA-N 1 0 398.467 1.410 20 30 GDEDRO C=C(Cl)C[NH2+][C@@H]1CCC[C@H]2CN(C(=O)c3ccc(-c4nn[nH]n4)[nH]3)C[C@@H]21 ZINC001573294800 947000342 /nfs/dbraw/zinc/00/03/42/947000342.db2.gz HHHJINXMZBWAEW-RWMBFGLXSA-N 1 0 375.864 1.778 20 30 GDEDRO C=C(Cl)C[NH2+][C@@H]1CCC[C@@H]2CN(C(=O)c3c[nH]c(-c4nn[nH]n4)c3)C[C@H]21 ZINC001573295213 947012001 /nfs/dbraw/zinc/01/20/01/947012001.db2.gz MOYIXLJQLKMGIX-MRVWCRGKSA-N 1 0 375.864 1.778 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)NC[C@H]1CCN(c2cc[nH+]cc2-c2nn[nH]n2)C1 ZINC001573295481 947021350 /nfs/dbraw/zinc/02/13/50/947021350.db2.gz SDMNKALUXWEMTK-KEYYUXOJSA-N 1 0 383.456 1.185 20 30 GDEDRO C[C@H](C#N)C(=O)N1CC[C@]2(C1)CCC[N@H+](Cc1cccc(-c3nn[nH]n3)c1)C2 ZINC001573566708 947030365 /nfs/dbraw/zinc/03/03/65/947030365.db2.gz FWDAVCUJNSYEBK-FOIQADDNSA-N 1 0 379.468 1.841 20 30 GDEDRO C=C(Cl)C[N@@H+]1CC[C@@]2(C1)CCCN(C(=O)c1cc(-c3nn[nH]n3)c[nH]1)C2 ZINC001573295889 947031686 /nfs/dbraw/zinc/03/16/86/947031686.db2.gz WCPUSTMYFNPWAH-QGZVFWFLSA-N 1 0 375.864 1.875 20 30 GDEDRO C[C@@H](C#N)C(=O)N1C[C@@H]2CCC[C@]2(C[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001573570465 947088271 /nfs/dbraw/zinc/08/82/71/947088271.db2.gz PQVOHRSTXRGFQF-VHFSOBRXSA-N 1 0 379.468 1.745 20 30 GDEDRO C[C@@H](C#N)C(=O)N[C@@H](C[NH2+]Cc1cc(-c2nn[nH]n2)ccc1F)C1CCCC1 ZINC001573573473 947121966 /nfs/dbraw/zinc/12/19/66/947121966.db2.gz NRCVKITWLKEUAY-SJCJKPOMSA-N 1 0 385.447 1.930 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@@H]1CC12CC[NH+](Cc1ccc(F)c(-c3nn[nH]n3)c1)CC2 ZINC001573575339 947137153 /nfs/dbraw/zinc/13/71/53/947137153.db2.gz XILRVQPCFZVHFM-MLGOLLRUSA-N 1 0 383.431 1.636 20 30 GDEDRO C[C@H](C#N)C(=O)NC[C@]1(C)CCC[N@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)C1 ZINC001573575895 947145805 /nfs/dbraw/zinc/14/58/05/947145805.db2.gz BLPJKZZZOZYVRU-YJYMSZOUSA-N 1 0 385.447 1.884 20 30 GDEDRO C=CC(C)(C)CC(=O)N1CCC(O)(CNc2cc[nH+]cc2-c2nn[nH]n2)CC1 ZINC001573305820 947163857 /nfs/dbraw/zinc/16/38/57/947163857.db2.gz WCQIAZHSHNLFIG-UHFFFAOYSA-N 1 0 385.472 1.051 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N1CCC[C@H]([N@H+](C)Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573309913 947213791 /nfs/dbraw/zinc/21/37/91/947213791.db2.gz PRMPFUIASDHTKJ-UGSOOPFHSA-N 1 0 390.513 1.678 20 30 GDEDRO C[C@@H](C#N)C(=O)NCC[NH+]1CCC(Nc2cccc(F)c2-c2nn[nH]n2)CC1 ZINC001573584328 947220066 /nfs/dbraw/zinc/22/00/66/947220066.db2.gz ULBVDXIHKSCYEO-LBPRGKRZSA-N 1 0 386.435 1.158 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N1CCC[C@H]([NH2+]Cc2ccc(F)c(-c3nn[nH]n3)c2)C1 ZINC001573310641 947227587 /nfs/dbraw/zinc/22/75/87/947227587.db2.gz YRMHRHVIYHHQPM-IFXJQAMLSA-N 1 0 388.447 1.414 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)NCC[C@H](C)[NH2+]Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001573310850 947229104 /nfs/dbraw/zinc/22/91/04/947229104.db2.gz ZYSDIPSHKUZJDJ-KPZWWZAWSA-N 1 0 376.436 1.317 20 30 GDEDRO C[C@H](C#N)C(=O)NCc1ccc(C[NH2+]Cc2ccc(-c3nn[nH]n3)s2)cc1 ZINC001573584937 947240483 /nfs/dbraw/zinc/24/04/83/947240483.db2.gz HRWWOXVEJMRQHP-GFCCVEGCSA-N 1 0 381.465 1.994 20 30 GDEDRO C[C@@H](C#N)C(=O)NCc1ccc(C[NH2+]Cc2ccc(-c3nn[nH]n3)s2)cc1 ZINC001573584939 947241199 /nfs/dbraw/zinc/24/11/99/947241199.db2.gz HRWWOXVEJMRQHP-LBPRGKRZSA-N 1 0 381.465 1.994 20 30 GDEDRO C=CCCOCC(=O)N1CCC([NH2+]Cc2ccc(-c3nn[nH]n3)s2)CC1 ZINC001573336514 947505364 /nfs/dbraw/zinc/50/53/64/947505364.db2.gz OGAHBQGQZGSFNA-UHFFFAOYSA-N 1 0 376.486 1.602 20 30 GDEDRO C=CCCOCC(=O)N1CCC[C@@H]1C[N@@H+](C)Cc1ccc(-c2nn[nH]n2)s1 ZINC001573336873 947512153 /nfs/dbraw/zinc/51/21/53/947512153.db2.gz RZZBORHAUJXKTN-CQSZACIVSA-N 1 0 390.513 1.944 20 30 GDEDRO C=CCCOCC(=O)N[C@H]1CCN(c2cc[nH+]cc2-c2nn[nH]n2)CC1(C)C ZINC001573337444 947518991 /nfs/dbraw/zinc/51/89/91/947518991.db2.gz XRFZGDRMJBMXBF-INIZCTEOSA-N 1 0 385.472 1.576 20 30 GDEDRO C=CCOCC(=O)N1CCC[C@@H](C[NH2+]Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573343391 947558147 /nfs/dbraw/zinc/55/81/47/947558147.db2.gz OLIOGPOOOTZDGO-ZDUSSCGKSA-N 1 0 376.486 1.459 20 30 GDEDRO C=CCOCC(=O)N1CC[C@@H]([NH2+]Cc2ccc(-c3nn[nH]n3)s2)[C@H](C)C1 ZINC001573344027 947567111 /nfs/dbraw/zinc/56/71/11/947567111.db2.gz WSOMUDLDAGRVDH-TZMCWYRMSA-N 1 0 376.486 1.457 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)N1CC[C@H](CC[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001573350728 947601942 /nfs/dbraw/zinc/60/19/42/947601942.db2.gz JHBLNZXRLRLYOP-UHOSZYNNSA-N 1 0 396.495 1.786 20 30 GDEDRO CC#CCCCC(=O)N1C[C@H]2CN(c3cc(C)[nH+]cc3-c3nn[nH]n3)C[C@H]2C1 ZINC001573358481 947664472 /nfs/dbraw/zinc/66/44/72/947664472.db2.gz LGXNSABTRVOMQA-IYBDPMFKSA-N 1 0 379.468 1.658 20 30 GDEDRO CC#CC[NH2+]C[C@H]1CN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)C[C@H]1C(F)(F)F ZINC001573359258 947683396 /nfs/dbraw/zinc/68/33/96/947683396.db2.gz XOMLYDMCYDYJMM-WDEREUQCSA-N 1 0 381.362 1.058 20 30 GDEDRO C[C@H](NC(=O)CSCC#N)C1C[NH+](Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001575283645 949882182 /nfs/dbraw/zinc/88/21/82/949882182.db2.gz QPADGYWVSBVGFG-JTQLQIEISA-N 1 0 377.499 1.121 20 30 GDEDRO C[C@@H]1[C@H](NC(=O)c2cc(-c3nn[nH]n3)c[nH]2)CCC[N@@H+]1Cc1ccc(C#N)cc1 ZINC001575886480 949887037 /nfs/dbraw/zinc/88/70/37/949887037.db2.gz MOLCDGVSJZRIRC-CXAGYDPISA-N 1 0 390.451 1.849 20 30 GDEDRO C[C@@H]1[C@H](NC(=O)c2cc(C#N)c[nH]2)CCC[N@@H+]1Cc1cccc(-c2nn[nH]n2)c1 ZINC001575889805 949937784 /nfs/dbraw/zinc/93/77/84/949937784.db2.gz UCDOQSCBOKTANY-CXAGYDPISA-N 1 0 390.451 1.849 20 30 GDEDRO C[C@H]1[C@H](NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)CCC[N@@H+]1Cc1cccc(C#N)c1 ZINC001575891916 950040359 /nfs/dbraw/zinc/04/03/59/950040359.db2.gz PHFGAIJBXBMJCL-XJKSGUPXSA-N 1 0 390.451 1.849 20 30 GDEDRO C[C@H](CN(C)C(=O)c1cc(C#N)c[nH]1)[NH2+]Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001574746817 950401040 /nfs/dbraw/zinc/40/10/40/950401040.db2.gz PUZDZZCTOYZMJB-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@H](CNC(=O)c1ccc(C#N)[nH]1)C[NH2+]Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001575077480 951669354 /nfs/dbraw/zinc/66/93/54/951669354.db2.gz FFXQYISFFCZMOM-LLVKDONJSA-N 1 0 382.403 1.361 20 30 GDEDRO C[C@@H](C[NH2+]Cc1cc(F)ccc1-c1nn[nH]n1)N(C)C(=O)c1cc(C#N)c[nH]1 ZINC001575079468 951692036 /nfs/dbraw/zinc/69/20/36/951692036.db2.gz FEHMPIBYHDIRKE-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@H](CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1)C[NH2+]Cc1ccc(F)c(C#N)c1 ZINC001575105426 951894022 /nfs/dbraw/zinc/89/40/22/951894022.db2.gz JGQZWROLHGVZFR-LLVKDONJSA-N 1 0 382.403 1.361 20 30 GDEDRO C[C@@](C[NH2+]Cc1cccc(-c2nn[nH]n2)c1)(NC(=O)c1c[nH]c(C#N)c1)C1CC1 ZINC001575105466 951896484 /nfs/dbraw/zinc/89/64/84/951896484.db2.gz KHAUETINKGGVEP-FQEVSTJZSA-N 1 0 390.451 1.755 20 30 GDEDRO C[C@@H](C[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1)N(C)C(=O)c1c[nH]c(C#N)c1 ZINC001575106231 951902586 /nfs/dbraw/zinc/90/25/86/951902586.db2.gz RGWVPLAZDVHHTE-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@](C[NH2+]Cc1cccc(C#N)c1)(NC(=O)c1ccc(-c2nn[nH]n2)[nH]1)C1CC1 ZINC001575114633 951958200 /nfs/dbraw/zinc/95/82/00/951958200.db2.gz RPIWHTPSWZOTOD-FQEVSTJZSA-N 1 0 390.451 1.755 20 30 GDEDRO COCCNC(=[NH2+])NCCCNC(=O)c1cc(OC)ccc1Br ZINC000069672867 530799082 /nfs/dbraw/zinc/79/90/82/530799082.db2.gz GTSRFDJIMKYJAZ-UHFFFAOYSA-N 1 0 387.278 1.128 20 30 GDEDRO CC[NH+]1CCN([C@H]2CCN(S(=O)(=O)c3ccc(C#N)c(Cl)c3)C2)CC1 ZINC000106894181 530850496 /nfs/dbraw/zinc/85/04/96/530850496.db2.gz UICVTSBAUHEBQY-HNNXBMFYSA-N 1 0 382.917 1.612 20 30 GDEDRO C[NH+]=C(NCc1ccccc1OC(F)F)N1CCS(=O)(=O)C(C)(C)C1 ZINC000261659590 531095177 /nfs/dbraw/zinc/09/51/77/531095177.db2.gz ANHHIDXYNZSRCE-UHFFFAOYSA-N 1 0 375.441 1.872 20 30 GDEDRO C[NH+]=C(NC[C@H]1CCS(=O)(=O)C1)N(C)Cc1cc(Br)cn1C ZINC000261863296 531100794 /nfs/dbraw/zinc/10/07/94/531100794.db2.gz ZQFYNAAEPIDEJR-LLVKDONJSA-N 1 0 391.335 1.230 20 30 GDEDRO C[NH+]=C(NC[C@H](O)c1cc(Cl)cc(Cl)c1)NC[C@H]1CCS(=O)(=O)C1 ZINC000261927681 531102734 /nfs/dbraw/zinc/10/27/34/531102734.db2.gz LEDWCPBGKXPXAK-YGRLFVJLSA-N 1 0 394.324 1.627 20 30 GDEDRO Cc1ccsc1CNC(NC[C@@H]1CCS(=O)(=O)C1)=[NH+]C1CCOCC1 ZINC000262434383 531120038 /nfs/dbraw/zinc/12/00/38/531120038.db2.gz SWFGRMLRGDTLSZ-AWEZNQCLSA-N 1 0 385.555 1.705 20 30 GDEDRO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)NCc1sccc1C ZINC000262438024 531120273 /nfs/dbraw/zinc/12/02/73/531120273.db2.gz UDKPIQPXMZVHHF-UHFFFAOYSA-N 1 0 376.573 1.100 20 30 GDEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)Nc2cncc(Br)c2)CC1 ZINC000153995319 531175518 /nfs/dbraw/zinc/17/55/18/531175518.db2.gz MFAIRANIWZCOAD-UHFFFAOYSA-N 1 0 381.274 1.939 20 30 GDEDRO COc1ccc(CNC(=[NH2+])NCCCN2CCOCC2)cc1Br ZINC000264327622 531179288 /nfs/dbraw/zinc/17/92/88/531179288.db2.gz ZHJPPRRVPNVYHZ-UHFFFAOYSA-N 1 0 385.306 1.584 20 30 GDEDRO CN(CCC#N)C[C@H](O)C[NH2+]Cc1cnn(-c2ccc(Br)cc2)c1 ZINC000519596705 531215902 /nfs/dbraw/zinc/21/59/02/531215902.db2.gz UWQBASRCOCILGD-QGZVFWFLSA-N 1 0 392.301 1.931 20 30 GDEDRO C[NH+](C)CCN(Cc1cccc(Cl)c1)S(=O)(=O)N1CCO[C@@H](C#N)C1 ZINC000409601032 531259649 /nfs/dbraw/zinc/25/96/49/531259649.db2.gz XVVGAHPHOZXVFH-INIZCTEOSA-N 1 0 386.905 1.173 20 30 GDEDRO C=CCNC(=O)c1cccc(S(=O)(=O)NC[C@@]2([NH+](C)C)CCSC2)c1 ZINC000481391830 531385029 /nfs/dbraw/zinc/38/50/29/531385029.db2.gz JVSIBPFBMIUDEA-KRWDZBQOSA-N 1 0 383.539 1.318 20 30 GDEDRO C[C@@H](CNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1)[N@H+](C)C1CC1 ZINC000293380133 531418581 /nfs/dbraw/zinc/41/85/81/531418581.db2.gz LDPSWVFVKWZSDJ-JTQLQIEISA-N 1 0 379.258 1.858 20 30 GDEDRO C[C@H]([NH3+])C1CCN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC1 ZINC000415379486 531480535 /nfs/dbraw/zinc/48/05/35/531480535.db2.gz FLMLEINEXPRGPK-JTQLQIEISA-N 1 0 379.258 1.845 20 30 GDEDRO C[NH+](C)CCOCCNS(=O)(=O)c1cc(Br)c(C#N)cc1F ZINC000451387803 531604067 /nfs/dbraw/zinc/60/40/67/531604067.db2.gz GOCKZGWXOFARBW-UHFFFAOYSA-N 1 0 394.266 1.316 20 30 GDEDRO CN1CC[NH+](CC2(C)CCN(S(=O)(=O)c3ccc(C#N)s3)CC2)CC1 ZINC000366657017 531766748 /nfs/dbraw/zinc/76/67/48/531766748.db2.gz KQUDCCNBYPTPBQ-UHFFFAOYSA-N 1 0 382.555 1.658 20 30 GDEDRO C[C@@H](CNC(=O)Cc1ccc(Br)cc1C#N)C[NH+]1CCN(C)CC1 ZINC000593467290 531836365 /nfs/dbraw/zinc/83/63/65/531836365.db2.gz NXDBUCIOYVKXSK-AWEZNQCLSA-N 1 0 393.329 1.863 20 30 GDEDRO C=CCN(Cc1ccc(Cl)s1)C(=O)C(=O)N1CCN(C[C@H](C)O)CC1 ZINC000297900406 531832121 /nfs/dbraw/zinc/83/21/21/531832121.db2.gz ROKKKKKPJJZHHH-ZDUSSCGKSA-N 1 0 385.917 1.441 20 30 GDEDRO C[N@H+]1CC=C(CNC(=O)C(=O)Nc2cccc(C#N)c2Br)CC1 ZINC000419669498 531951446 /nfs/dbraw/zinc/95/14/46/531951446.db2.gz BMYZDAJIGIANNW-UHFFFAOYSA-N 1 0 377.242 1.637 20 30 GDEDRO C[C@@H]1[C@@H](NC(=O)C(=O)Nc2cccc(C#N)c2Br)CCC[N@@H+]1C ZINC000419679889 531953162 /nfs/dbraw/zinc/95/31/62/531953162.db2.gz QEYNFXUEJDCYSD-PWSUYJOCSA-N 1 0 379.258 1.858 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)N[C@@H]1CCC[NH2+]C1 ZINC000419836054 531976444 /nfs/dbraw/zinc/97/64/44/531976444.db2.gz BFNHJDOATXXNDT-CQSZACIVSA-N 1 0 398.276 1.971 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)NCCNS(=O)(=O)c2cccc(Cl)c2)CC1 ZINC000299162561 531964492 /nfs/dbraw/zinc/96/44/92/531964492.db2.gz RYMYYJFAOVOBOV-UHFFFAOYSA-N 1 0 383.901 1.080 20 30 GDEDRO CN(C)C(=O)CC[NH+]1CCN(Cc2ccc(C#N)cc2Br)CC1 ZINC000272609283 532107140 /nfs/dbraw/zinc/10/71/40/532107140.db2.gz WMWCEDMCUGOYEZ-UHFFFAOYSA-N 1 0 379.302 1.917 20 30 GDEDRO Cn1ncc(Cl)c1S(=O)(=O)N(CC[NH+](C)C)Cc1cccc(C#N)c1 ZINC000429828618 532235670 /nfs/dbraw/zinc/23/56/70/532235670.db2.gz TVDMSVHNAWVCQC-UHFFFAOYSA-N 1 0 381.889 1.698 20 30 GDEDRO C[C@@H]1C[N@@H+](C2CC2)C[C@@H]1NC(=O)C(=O)Nc1ccc(C#N)c(Br)c1 ZINC000288627993 532300004 /nfs/dbraw/zinc/30/00/04/532300004.db2.gz DULXUSRVVMHPIZ-BMIGLBTASA-N 1 0 391.269 1.858 20 30 GDEDRO CC1CC(C#N)(C(=O)N2CCC[N@H+](Cc3ccc(-c4nn[nH]n4)cc3)CC2)C1 ZINC000820641533 606864053 /nfs/dbraw/zinc/86/40/53/606864053.db2.gz DCCJMFSVLBXIQR-UHFFFAOYSA-N 1 0 379.468 1.841 20 30 GDEDRO C#CC[N@H+]1CCC[C@@H]1COC(=O)[C@@H]1CCCN1c1ccc(-c2nn[nH]n2)cc1 ZINC000823849792 609255718 /nfs/dbraw/zinc/25/57/18/609255718.db2.gz AESPLHFDIXOYTM-MSOLQXFVSA-N 1 0 380.452 1.476 20 30 GDEDRO CN(C(=O)C(=O)Nc1ccc(Br)c(C#N)c1)[C@H]1CC[N@@H+](C2CC2)C1 ZINC000550715368 650596861 /nfs/dbraw/zinc/59/68/61/650596861.db2.gz GMTYSYQXOLIRAU-AWEZNQCLSA-N 1 0 391.269 1.954 20 30 GDEDRO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N1CC[C@@H](CC(C)C)C1 ZINC000152049755 644785274 /nfs/dbraw/zinc/78/52/74/644785274.db2.gz JOENNRDBPWQPCR-HNNXBMFYSA-N 1 0 376.592 1.308 20 30 GDEDRO CC[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N1CCSC(C)(C)C1 ZINC000261751532 645116719 /nfs/dbraw/zinc/11/67/19/645116719.db2.gz CGBRYORIXFINSX-UHFFFAOYSA-N 1 0 394.632 1.158 20 30 GDEDRO [NH2+]=C(NCc1nnc2c(Cl)cc(C(F)(F)F)cn12)NC[C@@H]1CCCO1 ZINC000261884211 645118644 /nfs/dbraw/zinc/11/86/44/645118644.db2.gz RPYITKITWAGUIH-VIFPVBQESA-N 1 0 376.770 1.985 20 30 GDEDRO CCC[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N[C@@H]1CCO[C@]2(CCSC2)C1 ZINC000262326519 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C[NH+](C)CC#CCNC(=O)c1cc(Br)cnc1Br ZINC000827972218 655518066 /nfs/dbraw/zinc/51/80/66/655518066.db2.gz WIDJFFFADGJVDI-UHFFFAOYSA-N 1 0 375.064 1.901 20 30 GDEDRO C#CCOc1ccc(Br)cc1C[NH2+]C[C@@]1(OCCO)CCOC1 ZINC000850357288 655552933 /nfs/dbraw/zinc/55/29/33/655552933.db2.gz DUDORUDUPQQAIR-KRWDZBQOSA-N 1 0 384.270 1.719 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)N2CC(O)(c3ccc(Br)cc3)C2)CC1 ZINC000857336600 655735035 /nfs/dbraw/zinc/73/50/35/655735035.db2.gz SBQBBTZQLBCIMV-UHFFFAOYSA-N 1 0 377.282 1.824 20 30 GDEDRO C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CC[N@@H+](CCOC)C1 ZINC000865583328 655922271 /nfs/dbraw/zinc/92/22/71/655922271.db2.gz ATXSWWQMEITVSJ-KGLIPLIRSA-N 1 0 375.897 1.859 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)NC2CC[NH+](C(C)C)CC2)s1 ZINC000873834344 656420692 /nfs/dbraw/zinc/42/06/92/656420692.db2.gz DDPZMMKGWICGIB-UHFFFAOYSA-N 1 0 385.555 1.744 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@H]2CC[N@@H+]3CCC[C@@H]3C2)s1 ZINC000874071641 656440405 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ZINC000903498849 659319395 /nfs/dbraw/zinc/31/93/95/659319395.db2.gz JKGHFBRDFCPVGQ-ZDUSSCGKSA-N 1 0 376.507 1.441 20 30 GDEDRO N#Cc1cc(S(=O)(=O)N2C[C@@H](C(F)(F)F)[C@H]([NH3+])C2)ccc1Br ZINC000903520679 659327616 /nfs/dbraw/zinc/32/76/16/659327616.db2.gz YMDOJRRJFVYDKO-MWLCHTKSSA-N 1 0 398.204 1.831 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)NCCN2CCC([NH3+])CC2)cc1C(F)(F)F ZINC000903565862 659342961 /nfs/dbraw/zinc/34/29/61/659342961.db2.gz FDNTYPKYSSXUNK-UHFFFAOYSA-N 1 0 376.404 1.278 20 30 GDEDRO N#Cc1ccc(Br)c(Cn2cc(CN3CCC([NH3+])CC3)nn2)c1 ZINC000905807281 659483733 /nfs/dbraw/zinc/48/37/33/659483733.db2.gz LXOJVYDOHZZAGU-UHFFFAOYSA-N 1 0 375.274 1.884 20 30 GDEDRO C[C@H](C(=O)NCC#CC[NH+](C)C)N1C(=O)c2ccc(Br)cc2C1=O ZINC000913516157 660084708 /nfs/dbraw/zinc/08/47/08/660084708.db2.gz DMFVWNSCJUAWIU-LLVKDONJSA-N 1 0 392.253 1.115 20 30 GDEDRO CCOC(=O)c1cc(C)nc(N2Cc3nccn3C[C@H](C[NH+](C)C)C2)c1C#N ZINC001164731285 720510673 /nfs/dbraw/zinc/51/06/73/720510673.db2.gz PQJNVWUPGSACJA-HNNXBMFYSA-N 1 0 382.468 1.833 20 30 GDEDRO N#Cc1nc(Cl)c(N2CCc3ncc(C[NH+]4CCCC4)n3CC2)nc1C#N ZINC001164727273 720565058 /nfs/dbraw/zinc/56/50/58/720565058.db2.gz CRANHOMOZIMIJU-UHFFFAOYSA-N 1 0 382.859 1.728 20 30 GDEDRO N#Cc1cc([N+](=O)[O-])cnc1N1CC[N@@H+]2C[C@@H](OCc3cccnc3)C[C@@H]2C1 ZINC001164866994 721077409 /nfs/dbraw/zinc/07/74/09/721077409.db2.gz WINZXWNPICKAML-MSOLQXFVSA-N 1 0 380.408 1.736 20 30 GDEDRO C#CCCCC(=O)NC[C@H]1CC[C@H](CNc2cc[nH+]cc2-c2nn[nH]n2)CC1 ZINC001573283541 946716637 /nfs/dbraw/zinc/71/66/37/946716637.db2.gz KDNJKFVHVHVGST-WKILWMFISA-N 1 0 381.484 1.822 20 30 GDEDRO C#CCCCC(=O)N1C[C@@H](C)[C@H]([NH2+]Cc2cc(-c3nn[nH]n3)ccc2OC)C1 ZINC001573285001 946764822 /nfs/dbraw/zinc/76/48/22/946764822.db2.gz PTMQRVWCBPWHTG-RHSMWYFYSA-N 1 0 382.468 1.615 20 30 GDEDRO C#Cc1ccc(C(=O)N2CCC[C@H](Nc3cc(C)[nH+]cc3-c3nn[nH]n3)C2)cc1 ZINC001573288539 946871069 /nfs/dbraw/zinc/87/10/69/946871069.db2.gz RMELHZNQDRPPSI-KRWDZBQOSA-N 1 0 387.447 1.690 20 30 GDEDRO C#Cc1cncc(C(=O)N[C@H](C)C[C@@H](C)[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)c1 ZINC001573291212 946914390 /nfs/dbraw/zinc/91/43/90/946914390.db2.gz AJDRZCMUPKJIEJ-HUUCEWRRSA-N 1 0 389.463 1.930 20 30 GDEDRO C#Cc1cncc(C(=O)N[C@@H](C)C[NH2+]Cc2ccc(F)c(-c3nn[nH]n3)c2)c1 ZINC001573292237 946931350 /nfs/dbraw/zinc/93/13/50/946931350.db2.gz QPMQLLDUPNHXOJ-LBPRGKRZSA-N 1 0 379.399 1.290 20 30 GDEDRO C=C(Br)C[NH2+][C@@H](CNC(=O)c1cc(-c2nn[nH]n2)c[nH]1)C1CC1 ZINC001573292310 946931962 /nfs/dbraw/zinc/93/19/62/946931962.db2.gz SPVMCELXHKKROY-LBPRGKRZSA-N 1 0 380.250 1.201 20 30 GDEDRO C#Cc1cncc(C(=O)N2C[C@H]3CC[N@H+](Cc4ccc(-c5nn[nH]n5)cc4)C[C@H]32)c1 ZINC001573292528 946935663 /nfs/dbraw/zinc/93/56/63/946935663.db2.gz XFMKGANYIPDPLH-UYAOXDASSA-N 1 0 399.458 1.590 20 30 GDEDRO C#Cc1cncc(C(=O)NCC2(Nc3cc[nH+]cc3-c3nn[nH]n3)CCCC2)c1 ZINC001573292700 946938736 /nfs/dbraw/zinc/93/87/36/946938736.db2.gz ZSFJXEHNUGHFJN-UHFFFAOYSA-N 1 0 388.435 1.215 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CC2(C1)CCC[N@H+](Cc1cc(-c3nn[nH]n3)ccc1F)C2 ZINC001573560631 946952999 /nfs/dbraw/zinc/95/29/99/946952999.db2.gz DXAXPILVNPLQFQ-ZDUSSCGKSA-N 1 0 383.431 1.590 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC(C[N@H+](C)Cc2cc(F)ccc2-c2nn[nH]n2)CC1 ZINC001573563721 946986448 /nfs/dbraw/zinc/98/64/48/946986448.db2.gz CKXDQRXWDFXUAO-CYBMUJFWSA-N 1 0 385.447 1.836 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1CCC[C@@H](Nc2cc[nH+]cc2-c2nn[nH]n2)C1 ZINC001573294423 946988673 /nfs/dbraw/zinc/98/86/73/946988673.db2.gz FNHDBOQJTGQZKU-KEYYUXOJSA-N 1 0 383.456 1.068 20 30 GDEDRO C=C(Cl)C[NH+]1CCC2(CCN(C(=O)c3cc(-c4nn[nH]n4)c[nH]3)C2)CC1 ZINC001573294848 946999669 /nfs/dbraw/zinc/99/96/69/946999669.db2.gz IHAYAHQFCNIVMZ-UHFFFAOYSA-N 1 0 375.864 1.875 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CC2(C1)CC[NH+](Cc1ccc(-c3nn[nH]n3)c(F)c1)CC2 ZINC001573565865 947017718 /nfs/dbraw/zinc/01/77/18/947017718.db2.gz WWAYTNGOVNEDMA-ZDUSSCGKSA-N 1 0 383.431 1.590 20 30 GDEDRO C=C(Cl)C[N@@H+]1C[C@H]2[C@H](C1)[C@@H]1CC[C@H]2CN1C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001573295475 947019346 /nfs/dbraw/zinc/01/93/46/947019346.db2.gz QFLLKDQIPANJOM-AEIGPULVSA-N 1 0 387.875 1.730 20 30 GDEDRO C=C(Cl)C[NH2+]C[C@]12CCC[C@H]1CN(C(=O)c1cc(-c3nn[nH]n3)c[nH]1)C2 ZINC001573298385 947073253 /nfs/dbraw/zinc/07/32/53/947073253.db2.gz PBYOURSCCKZPOH-GUYCJALGSA-N 1 0 375.864 1.779 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC[C@H]2C[N@H+](Cc3ccc(-c4nn[nH]n4)cc3F)C[C@H]21 ZINC001573570855 947093662 /nfs/dbraw/zinc/09/36/62/947093662.db2.gz VTQSNSPDOWZSAN-YLQAJVPDSA-N 1 0 383.431 1.588 20 30 GDEDRO C[C@H](C#N)C(=O)NC1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1cc(-c2nn[nH]n2)ccc1F ZINC001573571772 947102645 /nfs/dbraw/zinc/10/26/45/947102645.db2.gz AQRGZUDEDILCGL-GVZPALNKSA-N 1 0 383.431 1.777 20 30 GDEDRO C=C[C@@H](C(=O)N1CC[C@H](Nc2cc(C)[nH+]cc2-c2nn[nH]n2)C1)c1ccccc1 ZINC001573300746 947119577 /nfs/dbraw/zinc/11/95/77/947119577.db2.gz NBDSBMQICBRIKK-DLBZAZTESA-N 1 0 389.463 1.975 20 30 GDEDRO C[C@@H](C#N)C(=O)NC1(C2CC[NH+](Cc3ccc(-c4nn[nH]n4)s3)CC2)CC1 ZINC001573573967 947125937 /nfs/dbraw/zinc/12/59/37/947125937.db2.gz QBYHCWBNMLDLEP-LBPRGKRZSA-N 1 0 385.497 1.949 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N1CC[C@@H](C)C[C@H]1C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1 ZINC001573309031 947188214 /nfs/dbraw/zinc/18/82/14/947188214.db2.gz BRJRIPVACTYMDB-FYINFDKHSA-N 1 0 398.511 1.911 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N[C@@H]1CCCC[C@H]1[NH2+]Cc1ccc(-c2nn[nH]n2)s1 ZINC001573308984 947189562 /nfs/dbraw/zinc/18/95/62/947189562.db2.gz APLYVLOLBDZGCT-LBTNJELSSA-N 1 0 390.513 1.772 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N1CCC[C@H]([N@H+](C)Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001573309338 947196303 /nfs/dbraw/zinc/19/63/03/947196303.db2.gz HDWAXDKOGVRCDQ-PXNSSMCTSA-N 1 0 384.484 1.617 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N1CC[C@H](C[NH2+]Cc2ccc(F)c(-c3nn[nH]n3)c2)C1 ZINC001573309401 947197961 /nfs/dbraw/zinc/19/79/61/947197961.db2.gz ILPPMKYHCGNXHQ-AUUYWEPGSA-N 1 0 388.447 1.271 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N1CCC[C@H](C[NH2+]Cc2ccccc2-c2nn[nH]n2)C1 ZINC001573309379 947198623 /nfs/dbraw/zinc/19/86/23/947198623.db2.gz IDWDHGGTPZSAQI-FOIQADDNSA-N 1 0 384.484 1.522 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)NC[C@H]1CCC[N@@H+]1Cc1ccc(-c2nn[nH]n2)s1 ZINC001573309501 947199696 /nfs/dbraw/zinc/19/96/96/947199696.db2.gz JOFYJTJDAHGHCU-SJKOYZFVSA-N 1 0 376.486 1.336 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N[C@@H](C[NH2+]Cc1ccc(-c2nn[nH]n2)s1)C(C)(C)C ZINC001573309875 947211760 /nfs/dbraw/zinc/21/17/60/947211760.db2.gz PJTQNICPTCKTDM-KBXCAEBGSA-N 1 0 392.529 1.876 20 30 GDEDRO C[C@H](C#N)C(=O)NC[C@]12CCC[C@H]1[N@H+](Cc1cccc(-c3nn[nH]n3)c1)CC2 ZINC001573586055 947274394 /nfs/dbraw/zinc/27/43/94/947274394.db2.gz YLXQGOSMVUCPDN-WIBUTAKZSA-N 1 0 379.468 1.887 20 30 GDEDRO C=CCC(C)(C)C(=O)N[C@@H]1C[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)C[C@H]1OC ZINC001573318983 947318893 /nfs/dbraw/zinc/31/88/93/947318893.db2.gz IJNKHJNQENMYSQ-IAGOWNOFSA-N 1 0 384.484 1.784 20 30 GDEDRO C=CCCOCC(=O)N[C@@H]1CC[C@@H](C)[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573337610 947518311 /nfs/dbraw/zinc/51/83/11/947518311.db2.gz ZDDXMVPUXGBNMF-ZIAGYGMSSA-N 1 0 390.513 1.990 20 30 GDEDRO C=CCCOCC(=O)N[C@@H]1CCN(c2cc[nH+]cc2-c2nn[nH]n2)CC1(C)C ZINC001573337445 947518401 /nfs/dbraw/zinc/51/84/01/947518401.db2.gz XRFZGDRMJBMXBF-MRXNPFEDSA-N 1 0 385.472 1.576 20 30 GDEDRO C=CCCOCC(=O)N[C@H]1CC[C@H](C)[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573337607 947519446 /nfs/dbraw/zinc/51/94/46/947519446.db2.gz ZDDXMVPUXGBNMF-KBPBESRZSA-N 1 0 390.513 1.990 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)N[C@H]1CN(c2cc(C)[nH+]cc2-c2nn[nH]n2)CC1(C)C ZINC001573350621 947599306 /nfs/dbraw/zinc/59/93/06/947599306.db2.gz HRJTVYZMKWTMRO-COXVUDFISA-N 1 0 397.483 1.492 20 30 GDEDRO C[C@H]1[C@@H](NC(=O)c2cc(C#N)c[nH]2)CCC[N@@H+]1Cc1cccc(-c2nn[nH]n2)c1 ZINC001575889807 949936024 /nfs/dbraw/zinc/93/60/24/949936024.db2.gz UCDOQSCBOKTANY-GUYCJALGSA-N 1 0 390.451 1.849 20 30 GDEDRO C[C@@H]1[C@@H]([NH2+]Cc2ccc(C#N)cc2)CCN1C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001575908551 950370278 /nfs/dbraw/zinc/37/02/78/950370278.db2.gz UYIPQVSLCYOHGM-WBMJQRKESA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@H](CN(C)C(=O)c1cc(-c2nn[nH]n2)c[nH]1)[NH2+]Cc1ccc(C#N)c(F)c1 ZINC001574745347 950381930 /nfs/dbraw/zinc/38/19/30/950381930.db2.gz IONSVNPCBWVNLR-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@H]1[C@H]([NH2+]Cc2ccccc2C#N)CCN1C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001575910109 950414381 /nfs/dbraw/zinc/41/43/81/950414381.db2.gz JXAXBMXAGWEILO-MLGOLLRUSA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@@H](CN(C)C(=O)c1ccc(-c2nn[nH]n2)[nH]1)[NH2+]Cc1ccc(C#N)cc1F ZINC001574755759 950596585 /nfs/dbraw/zinc/59/65/85/950596585.db2.gz VGRPTSAIRRSEDX-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H](C[NH2+]Cc1cc(-c2nn[nH]n2)ccc1F)N(C)C(=O)c1cc(C#N)c[nH]1 ZINC001575080476 951711065 /nfs/dbraw/zinc/71/10/65/951711065.db2.gz WUNYKAFMQQKSJN-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H](C[NH2+]Cc1ccc(C#N)c(F)c1)N(C)C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001575103801 951876872 /nfs/dbraw/zinc/87/68/72/951876872.db2.gz WGALVMALDAPVKJ-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@H](C[NH2+]Cc1ccc(C#N)cc1F)N(C)C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001575103655 951876928 /nfs/dbraw/zinc/87/69/28/951876928.db2.gz UZBRENUOOWHYGF-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@H](C[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1)N(C)C(=O)CSCC#N ZINC001575104854 951888144 /nfs/dbraw/zinc/88/81/44/951888144.db2.gz FGTQIORFEPICDE-NSHDSACASA-N 1 0 377.449 1.199 20 30 GDEDRO Cc1cc(N(C)[C@H]2CCN(C(=O)c3cc(C#N)c[nH]3)C2)c(-c2nn[nH]n2)c[nH+]1 ZINC001571127818 952560411 /nfs/dbraw/zinc/56/04/11/952560411.db2.gz NZPLTCSEEVBFHO-ZDUSSCGKSA-N 1 0 377.412 1.121 20 30 GDEDRO N#Cc1ccc(C[NH2+]C2CC(CNC(=O)c3c[nH]c(-c4nn[nH]n4)c3)C2)s1 ZINC001571210634 953072927 /nfs/dbraw/zinc/07/29/27/953072927.db2.gz VBVNQRJJXWNNMJ-UHFFFAOYSA-N 1 0 382.453 1.426 20 30 GDEDRO C[C@H]1C[C@@H]([NH2+]Cc2ccc(-c3nn[nH]n3)s2)CN1C(=O)c1cc(C#N)c[nH]1 ZINC001571210722 953073649 /nfs/dbraw/zinc/07/36/49/953073649.db2.gz VZMDGLZEUWLHBC-CMPLNLGQSA-N 1 0 382.453 1.521 20 30 GDEDRO C[NH+]=C(NCC1(N2CCCCC2)CC[NH+](C)CC1)N1CCC(C(=O)[O-])CC1 ZINC001598632698 994196281 /nfs/dbraw/zinc/19/62/81/994196281.db2.gz IRSOXWCNWHLQMF-UHFFFAOYSA-N 1 0 379.549 1.309 20 30 GDEDRO C[NH+](C)CCCN(CCC#N)C(=O)c1cncc(I)c1 ZINC000161173299 530558259 /nfs/dbraw/zinc/55/82/59/530558259.db2.gz XPLJHYAFWILLFN-UHFFFAOYSA-N 1 0 386.237 1.994 20 30 GDEDRO C=CCNC(=O)C[N@H+]1CCC[C@H](C(=O)Nc2ccc(Br)cn2)C1 ZINC000054210960 530700065 /nfs/dbraw/zinc/70/00/65/530700065.db2.gz RLAOSWFKPHVYFS-LBPRGKRZSA-N 1 0 381.274 1.797 20 30 GDEDRO CC[NH+]1CCN(C[C@H](C)CNS(=O)(=O)c2ccc(C#N)cc2Cl)CC1 ZINC000183744519 530819868 /nfs/dbraw/zinc/81/98/68/530819868.db2.gz IQVRYZLRLCIQLO-CQSZACIVSA-N 1 0 384.933 1.764 20 30 GDEDRO COc1ccc(Br)c(C(=O)NCCCNC(=[NH2+])N(C)C2CC2)c1 ZINC000191159772 530944687 /nfs/dbraw/zinc/94/46/87/530944687.db2.gz UIVRAJBHALVVBL-UHFFFAOYSA-N 1 0 383.290 1.987 20 30 GDEDRO C[NH+]1CCC(C#N)(NC(=O)c2ccc(I)c(O)c2)CC1 ZINC000230894031 531034665 /nfs/dbraw/zinc/03/46/65/531034665.db2.gz ULGAVJVBCWEJCX-UHFFFAOYSA-N 1 0 385.205 1.715 20 30 GDEDRO C[NH+]1CCC(n2c(=O)/c(=C/c3cc(Cl)cs3)sc2=C(C#N)C#N)CC1 ZINC000195367629 531022050 /nfs/dbraw/zinc/02/20/50/531022050.db2.gz PLXQTNWIZMTPBC-CHHVJCJISA-N 1 0 390.921 1.918 20 30 GDEDRO C[NH+]=C(NCc1ccc(S(N)(=O)=O)s1)N[C@H]1CCc2ccccc2C1 ZINC000262238280 531113417 /nfs/dbraw/zinc/11/34/17/531113417.db2.gz OLJMCEXZPIMNGX-AWEZNQCLSA-N 1 0 378.523 1.618 20 30 GDEDRO C#CCNC(NCc1ccc(Br)cc1)=[NH+]C[C@H]1CCS(=O)(=O)C1 ZINC000262428760 531120316 /nfs/dbraw/zinc/12/03/16/531120316.db2.gz SDKMNQVCAPVAEK-CQSZACIVSA-N 1 0 398.326 1.552 20 30 GDEDRO C[NH+]=C(NCc1ccc(S(N)(=O)=O)s1)N1CCS[C@@H](C(C)C)C1 ZINC000153758648 531171584 /nfs/dbraw/zinc/17/15/84/531171584.db2.gz YZXGQRDSUMELJR-GFCCVEGCSA-N 1 0 376.573 1.544 20 30 GDEDRO C[NH+]=C(NCc1cc(Br)ccc1OC)N[C@@H]1CCc2ncnn2C1 ZINC000153919892 531174430 /nfs/dbraw/zinc/17/44/30/531174430.db2.gz BPATVTXVUPUXDC-CYBMUJFWSA-N 1 0 393.289 1.729 20 30 GDEDRO C[NH+]1CCC(C#N)(NC(=O)CCNS(=O)(=O)c2cccc(Cl)c2)CC1 ZINC000520991286 531237994 /nfs/dbraw/zinc/23/79/94/531237994.db2.gz VWOFURFPZHKAGW-UHFFFAOYSA-N 1 0 384.889 1.113 20 30 GDEDRO C[NH+](C)CCN1CCN(C(=O)COc2ccc(C#N)c(Br)c2)CC1 ZINC000449177578 531467918 /nfs/dbraw/zinc/46/79/18/531467918.db2.gz QFFVQPHFMTVNNB-UHFFFAOYSA-N 1 0 395.301 1.405 20 30 GDEDRO C[NH2+]C[C@H]1CCCN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C1 ZINC000415279188 531470385 /nfs/dbraw/zinc/47/03/85/531470385.db2.gz HJZSXLOJJQVGJW-LLVKDONJSA-N 1 0 379.258 1.717 20 30 GDEDRO C[NH+](C)CCN1C[C@@H](C(=O)N[C@H](C#N)c2ccccc2Br)CC1=O ZINC000610429125 531501504 /nfs/dbraw/zinc/50/15/04/531501504.db2.gz VFDVZMJWLKJUEI-SWLSCSKDSA-N 1 0 393.285 1.540 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)NCCC2=CC[NH2+]CC2)ccc1Br ZINC000415897854 531550185 /nfs/dbraw/zinc/55/01/85/531550185.db2.gz SOARJZIINPDVFX-UHFFFAOYSA-N 1 0 377.242 1.685 20 30 GDEDRO C[C@@H](NS(=O)(=O)c1cc(Br)ccc1C#N)[C@@H]1CN(C)CCO1 ZINC000591327004 531715258 /nfs/dbraw/zinc/71/52/58/531715258.db2.gz WKXGHWAANHKTMP-MFKMUULPSA-N 1 0 388.287 1.318 20 30 GDEDRO Cc1ncsc1C[N@@H+](C)C[C@H]1CCN(S(=O)(=O)N(C)C[C@@H](C)C#N)C1 ZINC000282387847 531747234 /nfs/dbraw/zinc/74/72/34/531747234.db2.gz RGSWAOCJXLSGAL-DZGCQCFKSA-N 1 0 385.559 1.542 20 30 GDEDRO C[NH+](C)C1(CNC(=O)C2CN(c3ccc(Br)cc3C#N)C2)CC1 ZINC000592808679 531804100 /nfs/dbraw/zinc/80/41/00/531804100.db2.gz WQLQICQTFURRMO-UHFFFAOYSA-N 1 0 377.286 1.967 20 30 GDEDRO COC(=O)c1cc(C#N)ccc1S(=O)(=O)NC[C@@]1([NH+](C)C)CCSC1 ZINC000593555600 531845215 /nfs/dbraw/zinc/84/52/15/531845215.db2.gz DTXXLMNCDVNLKJ-INIZCTEOSA-N 1 0 383.495 1.060 20 30 GDEDRO CC[NH+]1CCC(NC(=O)C(=O)Nc2cccc(C#N)c2Br)CC1 ZINC000419655097 531948367 /nfs/dbraw/zinc/94/83/67/531948367.db2.gz SJDMYCXQGQZYJV-UHFFFAOYSA-N 1 0 379.258 1.860 20 30 GDEDRO N#CC1(C[C@H](O)C[NH2+]CCNS(=O)(=O)c2ccc(F)cc2Cl)CC1 ZINC000600742463 532052881 /nfs/dbraw/zinc/05/28/81/532052881.db2.gz WFWLVQXZKRURRA-LBPRGKRZSA-N 1 0 375.853 1.402 20 30 GDEDRO N#CCCC[C@@H]([NH3+])C(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 ZINC000424077666 532081848 /nfs/dbraw/zinc/08/18/48/532081848.db2.gz OFMHINWIIPQXGM-OAHLLOKOSA-N 1 0 384.889 1.194 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2C[C@@H]3CCC[C@H]([NH3+])[C@@H]3C2)cc1Br ZINC000332360874 532182024 /nfs/dbraw/zinc/18/20/24/532182024.db2.gz QOBPTEZFEBFFDV-LNSITVRQSA-N 1 0 391.269 1.845 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2C[C@H]3C[NH2+]CC[C@@H]3C2)ccc1Br ZINC000332362859 532182307 /nfs/dbraw/zinc/18/23/07/532182307.db2.gz XHSVNLSSLZNNJK-ZYHUDNBSSA-N 1 0 377.242 1.327 20 30 GDEDRO N#Cc1cccc(NC(=O)C(=O)N2CC[N@@H+]3CCC[C@@H]3C2)c1Br ZINC000332556848 532195090 /nfs/dbraw/zinc/19/50/90/532195090.db2.gz NOBCSPGHJXNSGV-GFCCVEGCSA-N 1 0 377.242 1.566 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2CC[C@@H]([NH+]3CC=CC3)C2)cc1Br ZINC000287630521 532229335 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LHYYQGCWUIAJQU-UHFFFAOYSA-N 1 0 381.396 1.625 20 30 GDEDRO CC#CCN(C)CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000550125984 650589318 /nfs/dbraw/zinc/58/93/18/650589318.db2.gz FWEKQJGMZWDWFD-UHFFFAOYSA-N 1 0 389.930 1.190 20 30 GDEDRO CN(C(=O)C(=O)Nc1ccc(Br)c(C#N)c1)[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000550715369 650596733 /nfs/dbraw/zinc/59/67/33/650596733.db2.gz GMTYSYQXOLIRAU-CQSZACIVSA-N 1 0 391.269 1.954 20 30 GDEDRO N#CCCC[C@@H]([NH3+])C(=O)NCc1ccc(Br)cc1N1CCOCC1 ZINC000566295903 650839469 /nfs/dbraw/zinc/83/94/69/650839469.db2.gz ZHWNBDGBJPZVDU-OAHLLOKOSA-N 1 0 395.301 1.923 20 30 GDEDRO C[C@H]1CCCN(C(=[NH2+])NCc2ccc(S(=O)(=O)N3CCOCC3)s2)C1 ZINC000261979982 645120476 /nfs/dbraw/zinc/12/04/76/645120476.db2.gz HQBRWKUYXRMGAE-ZDUSSCGKSA-N 1 0 386.543 1.316 20 30 GDEDRO C[NH+]=C(NCCN1CCOCC1)N[C@@H]1C[C@H]1c1ccc(Br)cc1 ZINC000303983635 645239389 /nfs/dbraw/zinc/23/93/89/645239389.db2.gz RIOQPKLNQPSDAE-JKSUJKDBSA-N 1 0 381.318 1.802 20 30 GDEDRO CC(C)[C@@H]1[N@H+](C)C[C@@]12C[C@@H](O)[C@H](NS(=O)(=O)Cc1csc(C#N)c1)C2 ZINC000920274348 660268551 /nfs/dbraw/zinc/26/85/51/660268551.db2.gz NECNIWXMCGWWLI-WCXIOVBPSA-N 1 0 383.539 1.519 20 30 GDEDRO N#Cc1ccc(OCC(=O)N[C@H]2CCC[N@@H+](CCCO)C2)cc1Br ZINC000452386669 647322316 /nfs/dbraw/zinc/32/23/16/647322316.db2.gz NMBHBOQMJQLXAF-AWEZNQCLSA-N 1 0 396.285 1.663 20 30 GDEDRO N#Cc1ncn(CC[NH2+]C[C@H](O)COc2cc(F)cc(Br)c2)n1 ZINC000575040831 651578515 /nfs/dbraw/zinc/57/85/15/651578515.db2.gz PFFDUGILVOQZJN-LBPRGKRZSA-N 1 0 384.209 1.081 20 30 GDEDRO CC[N@H+](C)C[C@@H](O)CN1CCN([C@@H](C#N)c2ccc(Br)cc2)CC1 ZINC000593969175 652265193 /nfs/dbraw/zinc/26/51/93/652265193.db2.gz WQTONTHCRVAENS-MSOLQXFVSA-N 1 0 395.345 1.944 20 30 GDEDRO C[N@H+](CCn1cc(Br)cn1)C[C@@H](O)COc1ccccc1C#N ZINC000599423014 652496257 /nfs/dbraw/zinc/49/62/57/652496257.db2.gz ZIDHWVITYLUEJU-OAHLLOKOSA-N 1 0 379.258 1.889 20 30 GDEDRO CC(C)[C@H]1C[NH2+]CCN1C(=O)C(=O)Nc1ccc(Br)c(C#N)c1 ZINC000599889357 652517031 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CC#CCN1C(=O)[C@@H](CC(=O)NCC[NH+](C)C)SC1=Nc1ccsc1 ZINC000790760581 655056614 /nfs/dbraw/zinc/05/66/14/655056614.db2.gz YPIZTMKJAKYZOT-CQSZACIVSA-N 1 0 378.523 1.771 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)[C@@H](c1ccc(Cl)cc1Cl)N1CCOCC1 ZINC000834480934 655069776 /nfs/dbraw/zinc/06/97/76/655069776.db2.gz YHASXFVHYWSTIB-HFBAOOFYSA-N 1 0 383.279 1.594 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)[C@H]1CCN(c2cccc(Br)c2)C1=O ZINC000834488591 655070118 /nfs/dbraw/zinc/07/01/18/655070118.db2.gz DUAHBJPNJWPGPN-LERXQTSPSA-N 1 0 377.242 1.030 20 30 GDEDRO COCC[C@H](Cc1cccc(Br)c1)C(=O)N[C@@H]1C[NH2+]C[C@@H]1C#N ZINC000834491141 655070439 /nfs/dbraw/zinc/07/04/39/655070439.db2.gz ZZGGJULBTFTMHA-IJEWVQPXSA-N 1 0 380.286 1.872 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)N[C@H]1C[C@@H](C)[N@@H+](Cc2ccccc2)C1 ZINC000807749146 655089067 /nfs/dbraw/zinc/08/90/67/655089067.db2.gz QYGXZHDHFUOPPH-HIFRSBDPSA-N 1 0 380.286 1.790 20 30 GDEDRO CC(=NN[C@H]1CCSC1)c1ccc(S(=O)(=O)NCCC[NH+](C)C)cc1 ZINC000808003308 655095431 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CCOC(=O)c1cc(Br)ccc1NC(=O)N[C@H]1C[NH2+]C[C@H]1C#N ZINC000841159890 655311209 /nfs/dbraw/zinc/31/12/09/655311209.db2.gz CABVPAJRFODEQD-RNCFNFMXSA-N 1 0 381.230 1.859 20 30 GDEDRO COC(=O)c1cc(F)c(Br)cc1NC(=O)N[C@@H]1C[NH2+]C[C@@H]1C#N ZINC000841224745 655315527 /nfs/dbraw/zinc/31/55/27/655315527.db2.gz VFHOHDWZVLIOHY-JVXZTZIISA-N 1 0 385.193 1.608 20 30 GDEDRO C=C(Br)C[NH2+]C[C@H](O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC000818979659 655382724 /nfs/dbraw/zinc/38/27/24/655382724.db2.gz TYFORJHZKRSBSE-INIZCTEOSA-N 1 0 384.318 1.676 20 30 GDEDRO Cc1cc(S(=O)(=O)NCC[NH2+]C[C@H](O)c2ccc(C#N)cc2)c(C)s1 ZINC000819180932 655387758 /nfs/dbraw/zinc/38/77/58/655387758.db2.gz YVVYJCCDCTWGMK-INIZCTEOSA-N 1 0 379.507 1.838 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@H]1NC(=O)C1(c2ccc(Br)cc2)CCOCC1 ZINC000843459419 655395348 /nfs/dbraw/zinc/39/53/48/655395348.db2.gz DYLHUQWHQFJXAO-SWLSCSKDSA-N 1 0 378.270 1.725 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)C1(c2ccc(Br)cc2)CCOCC1 ZINC000843459415 655395409 /nfs/dbraw/zinc/39/54/09/655395409.db2.gz DYLHUQWHQFJXAO-DOMZBBRYSA-N 1 0 378.270 1.725 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCC[N@@H+](C)C[C@@H]2CC)s1 ZINC000822617760 655448308 /nfs/dbraw/zinc/44/83/08/655448308.db2.gz ZCOPZTMQCKBHEO-AWEZNQCLSA-N 1 0 385.555 1.698 20 30 GDEDRO C#CCOc1ccc(Br)cc1C[NH2+]C[C@]1(O)CCS(=O)(=O)C1 ZINC000824608556 655477991 /nfs/dbraw/zinc/47/79/91/655477991.db2.gz JBDOKHBUAOHLGZ-OAHLLOKOSA-N 1 0 388.283 1.100 20 30 GDEDRO C[NH+]=C(NC/C=C\c1ccc(Br)cc1)NCCN1CCOCC1 ZINC000849114351 655517371 /nfs/dbraw/zinc/51/73/71/655517371.db2.gz FJDSSEXRNXAPPE-IHWYPQMZSA-N 1 0 381.318 1.960 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)C(=O)Nc1ccc(F)c(Br)c1F ZINC000850459763 655555707 /nfs/dbraw/zinc/55/57/07/655555707.db2.gz FXZSLKAKZCQWOS-UHFFFAOYSA-N 1 0 388.212 1.737 20 30 GDEDRO CN(C(=O)C#CC1CC[NH2+]CC1)[C@H](C(N)=O)c1cccc(Br)c1 ZINC000852886528 655625251 /nfs/dbraw/zinc/62/52/51/655625251.db2.gz OSSJJRBSZZHMKF-INIZCTEOSA-N 1 0 378.270 1.437 20 30 GDEDRO 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388.497 1.600 20 30 GDEDRO CC#CC[NH2+]CC1([C@H]2CCCCN2C(=O)c2ccc(-c3nn[nH]n3)[nH]2)CCC1 ZINC001573359118 947678564 /nfs/dbraw/zinc/67/85/64/947678564.db2.gz VPWDNVPZJUBWRZ-QGZVFWFLSA-N 1 0 381.484 1.973 20 30 GDEDRO CC(C)(C)C#CC(=O)NC[C@H]1CC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2F)C1 ZINC001573793770 949309627 /nfs/dbraw/zinc/30/96/27/949309627.db2.gz YVOBMOKJBNVIHL-CQSZACIVSA-N 1 0 384.459 1.993 20 30 GDEDRO C[C@H]1[C@@H]([NH2+]CC#Cc2ccccc2)CCN1C(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001575900504 950199425 /nfs/dbraw/zinc/19/94/25/950199425.db2.gz GNICPJGSRYWRMF-HOCLYGCPSA-N 1 0 375.436 1.439 20 30 GDEDRO C[C@@H]1[C@@H]([NH2+]Cc2ccc(-c3nn[nH]n3)s2)CCN1C(=O)c1cc(C#N)c[nH]1 ZINC001575908298 950361551 /nfs/dbraw/zinc/36/15/51/950361551.db2.gz UDEKVTXRTWXJQG-MFKMUULPSA-N 1 0 382.453 1.521 20 30 GDEDRO C[C@H]1[C@H]([NH2+]Cc2ccc(C#N)cc2)CCN1C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001575908548 950371370 /nfs/dbraw/zinc/37/13/70/950371370.db2.gz UYIPQVSLCYOHGM-BLLLJJGKSA-N 1 0 376.424 1.459 20 30 GDEDRO 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/nfs/dbraw/zinc/10/07/72/531100772.db2.gz ZOGLWYWSOHCDJL-ZDUSSCGKSA-N 1 0 386.587 1.824 20 30 GDEDRO N#Cc1c(Cl)cccc1S(=O)(=O)NC[C@@H](N1CC[NH2+]CC1)C(F)(F)F ZINC000261919297 531103012 /nfs/dbraw/zinc/10/30/12/531103012.db2.gz YMOCPWWFZRQLIP-CYBMUJFWSA-N 1 0 396.822 1.326 20 30 GDEDRO [NH2+]=C(NCc1sccc1Br)N1CCN(c2ncccn2)CC1 ZINC000262017415 531105712 /nfs/dbraw/zinc/10/57/12/531105712.db2.gz WRLCDDSBAQZINI-UHFFFAOYSA-N 1 0 381.303 1.938 20 30 GDEDRO O=S1(=O)CC[C@@H](CNC(=[NH+]C2CC2)N2CCN(c3cccs3)CC2)C1 ZINC000262334358 531116563 /nfs/dbraw/zinc/11/65/63/531116563.db2.gz BNJUZPGKEUTTKY-AWEZNQCLSA-N 1 0 382.555 1.413 20 30 GDEDRO CO[C@@H]1CCN(S(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)[C@H](C[NH3+])C1 ZINC000262325963 531116883 /nfs/dbraw/zinc/11/68/83/531116883.db2.gz QZIUUTMSKGGTHL-NWDGAFQWSA-N 1 0 377.388 1.704 20 30 GDEDRO C#CCNC(NCc1ccc(Br)cc1)=[NH+]C[C@@H]1CCS(=O)(=O)C1 ZINC000262428758 531120294 /nfs/dbraw/zinc/12/02/94/531120294.db2.gz SDKMNQVCAPVAEK-AWEZNQCLSA-N 1 0 398.326 1.552 20 30 GDEDRO C[NH+]=C(NCc1cc2c(c(Br)c1)OCO2)N1CCN(C(C)=O)CC1 ZINC000263114613 531138641 /nfs/dbraw/zinc/13/86/41/531138641.db2.gz FJJJVALDLQGBOS-UHFFFAOYSA-N 1 0 397.273 1.417 20 30 GDEDRO CCN(CCCNC(=[NH2+])Nc1ccc(OC(F)(F)F)cc1)S(C)(=O)=O ZINC000264095872 531168142 /nfs/dbraw/zinc/16/81/42/531168142.db2.gz MMSMBQHWMBZOHQ-UHFFFAOYSA-N 1 0 382.408 1.983 20 30 GDEDRO C[N@@H+]1CCC[C@H](CNS(=O)(=O)N2CCO[C@@H](C#N)C2)[C@@H]1c1cccs1 ZINC000410132540 531277672 /nfs/dbraw/zinc/27/76/72/531277672.db2.gz WZIFRZZRJOUVLO-IJEWVQPXSA-N 1 0 384.527 1.190 20 30 GDEDRO N#Cc1c(Br)cccc1OCC(=O)N[C@@H](CO)C[NH+]1CCCCC1 ZINC000413799351 531418264 /nfs/dbraw/zinc/41/82/64/531418264.db2.gz NYERKFCJMCYXOL-CYBMUJFWSA-N 1 0 396.285 1.663 20 30 GDEDRO C[C@@H](CNC(=O)COc1cccc(Br)c1C#N)N1CC[NH+](C)CC1 ZINC000449884818 531480798 /nfs/dbraw/zinc/48/07/98/531480798.db2.gz CCDKVEIYTOAETG-ZDUSSCGKSA-N 1 0 395.301 1.452 20 30 GDEDRO C[C@@H]([NH3+])C1CCN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CC1 ZINC000415383167 531481839 /nfs/dbraw/zinc/48/18/39/531481839.db2.gz LJHQGBLGWWWANV-SNVBAGLBSA-N 1 0 379.258 1.845 20 30 GDEDRO CCCN(C(=O)C(=O)Nc1ccc(C#N)c(Br)c1)[C@@H]1CC[NH2+]C1 ZINC000415391193 531482345 /nfs/dbraw/zinc/48/23/45/531482345.db2.gz LEJILVKOZFLIIV-CYBMUJFWSA-N 1 0 379.258 1.860 20 30 GDEDRO N#Cc1cc(Br)ccc1C(=O)NCCC[N@H+]1CCC[C@@H]1C(N)=O ZINC000294595525 531486620 /nfs/dbraw/zinc/48/66/20/531486620.db2.gz LSDGOEWFWVRPFS-CQSZACIVSA-N 1 0 379.258 1.390 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2CCC[C@@H](CC[NH3+])C2)cc1Br ZINC000415694163 531515887 /nfs/dbraw/zinc/51/58/87/531515887.db2.gz VCTLALYXAZHVCA-NSHDSACASA-N 1 0 379.258 1.847 20 30 GDEDRO [NH2+]=C(NCCCN1CCOCC1)N[C@@H]1C[C@H]1c1ccccc1Br ZINC000280450972 531498952 /nfs/dbraw/zinc/49/89/52/531498952.db2.gz VJOGQJYSQCDQKT-GOEBONIOSA-N 1 0 381.318 1.932 20 30 GDEDRO C[NH+]1CCC(CCO)(NC(=O)COc2ccc(C#N)c(Br)c2)CC1 ZINC000450676484 531504801 /nfs/dbraw/zinc/50/48/01/531504801.db2.gz DQWDBLBYONCHCX-UHFFFAOYSA-N 1 0 396.285 1.663 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)N1CC2CC1(C[NH3+])C2 ZINC000659100884 531542112 /nfs/dbraw/zinc/54/21/12/531542112.db2.gz DXASIJWWAGFUQY-UHFFFAOYSA-N 1 0 394.269 1.902 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2CC[C@H]3CC[C@@H](C2)[NH2+]3)ccc1Br ZINC000583072014 531564311 /nfs/dbraw/zinc/56/43/11/531564311.db2.gz ACDVJAIBTGHYNK-YPMHNXCESA-N 1 0 377.242 1.612 20 30 GDEDRO C=CCNC(=O)NC(=O)[C@@H](C)N(C)C[C@H](O)c1ccccc1Br ZINC000295377504 531568456 /nfs/dbraw/zinc/56/84/56/531568456.db2.gz QHENWQIVZIWHNY-RISCZKNCSA-N 1 0 384.274 1.815 20 30 GDEDRO Cc1c(NC(=O)C(=O)N2CC[C@H]3C[N@@H+](C)C[C@@H]32)ccc(Br)c1C#N ZINC000591874305 531743002 /nfs/dbraw/zinc/74/30/02/531743002.db2.gz FNLQSFHUWVTAQM-NHYWBVRUSA-N 1 0 391.269 1.730 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)C(=O)NCc2ccccc2Br)CC1 ZINC000283977169 531916929 /nfs/dbraw/zinc/91/69/29/531916929.db2.gz ZPMGTEHVTPVMDT-UHFFFAOYSA-N 1 0 380.286 1.832 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)NC[C@H]([NH3+])C1CC1 ZINC000419853719 531978177 /nfs/dbraw/zinc/97/81/77/531978177.db2.gz ATZFMVNPLVUIHX-HNNXBMFYSA-N 1 0 398.276 1.956 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)NC[C@H](C)C[NH3+] ZINC000419937353 531988482 /nfs/dbraw/zinc/98/84/82/531988482.db2.gz GCJQGRZSOOSOGQ-LLVKDONJSA-N 1 0 386.265 1.814 20 30 GDEDRO C[C@H](CNC(=O)CCn1cc(Br)ccc1=O)N1CC[NH+](C)CC1 ZINC000328769442 532093663 /nfs/dbraw/zinc/09/36/63/532093663.db2.gz INECKFHJTDETNS-CYBMUJFWSA-N 1 0 385.306 1.593 20 30 GDEDRO Cc1c(NC(=O)C(=O)N[C@H]2CC[N@@H+](C3CC3)C2)ccc(Br)c1C#N ZINC000425733552 532147289 /nfs/dbraw/zinc/14/72/89/532147289.db2.gz BWBYPPKGNPOPQF-NSHDSACASA-N 1 0 391.269 1.921 20 30 GDEDRO N#CCCCCNC(=O)N1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000737688127 598778202 /nfs/dbraw/zinc/77/82/02/598778202.db2.gz QBGNVUOQZJBQAD-UHFFFAOYSA-N 1 0 382.472 1.778 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)O[C@H](C)C(=O)Nc2cccc(-c3nn[nH]n3)c2)CC1 ZINC000735374896 599364933 /nfs/dbraw/zinc/36/49/33/599364933.db2.gz OYUYLYWSEZVOSH-CYBMUJFWSA-N 1 0 382.424 1.082 20 30 GDEDRO Cn1ccnc(N=NC2CC[NH+](Cc3ccc(-c4nn[nH]n4)cc3)CC2)c1=O ZINC000822693608 606206220 /nfs/dbraw/zinc/20/62/20/606206220.db2.gz GZWFWPNZTIDVTR-UHFFFAOYSA-N 1 0 379.428 1.024 20 30 GDEDRO CC(C)[C@H](C#N)N1CCN(C(=O)C[NH2+][C@@H](C)c2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000824553572 608463535 /nfs/dbraw/zinc/46/35/35/608463535.db2.gz CWNCKWAYIGBYBN-YJBOKZPZSA-N 1 0 396.499 1.210 20 30 GDEDRO C=CC[NH+](CC=C)[C@@H](CNC(=O)[C@@H](O)c1ccc(-c2nn[nH]n2)cc1)C(C)C ZINC000823903682 609228893 /nfs/dbraw/zinc/22/88/93/609228893.db2.gz HGLMGBSAZUHJOD-ROUUACIJSA-N 1 0 384.484 1.715 20 30 GDEDRO C[C@@H]1CC[N@H+](CCNC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C1 ZINC000554579142 650678146 /nfs/dbraw/zinc/67/81/46/650678146.db2.gz RXSOSFMGUWMYFM-LLVKDONJSA-N 1 0 379.258 1.717 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)C(=O)NCCc2ccc(Br)cc2)CC1 ZINC000559651514 650734868 /nfs/dbraw/zinc/73/48/68/650734868.db2.gz MANALSSSOSYGAI-UHFFFAOYSA-N 1 0 394.313 1.874 20 30 GDEDRO CN(CCC#N)C[C@@H](O)C[NH2+][C@H]1CCN(c2ccccc2Br)C1 ZINC000566117365 650828532 /nfs/dbraw/zinc/82/85/32/650828532.db2.gz RDCDZYQAPCPVDU-GJZGRUSLSA-N 1 0 381.318 1.824 20 30 GDEDRO CC[C@@H]1CN(C(NCCNS(=O)(=O)c2ccc(C)s2)=[NH+]C)CCS1 ZINC000124167010 644704026 /nfs/dbraw/zinc/70/40/26/644704026.db2.gz ZFSLSIJPQVVODJ-CYBMUJFWSA-N 1 0 390.600 1.738 20 30 GDEDRO C=C(Br)CNC(=[NH+]C)N1CCN([C@@H](C)C(=O)N2CCCC2)CC1 ZINC000157032734 644826693 /nfs/dbraw/zinc/82/66/93/644826693.db2.gz PUALWECNTSESQQ-AWEZNQCLSA-N 1 0 386.338 1.099 20 30 GDEDRO [NH2+]=C(NCc1nnc(-c2ccc(Br)cc2)[nH]1)NC[C@@H]1CCCO1 ZINC000171042955 644872809 /nfs/dbraw/zinc/87/28/09/644872809.db2.gz MHYUWWKOFFXOAZ-LBPRGKRZSA-N 1 0 379.262 1.818 20 30 GDEDRO C#CCCNC(=[NH+]CC)N1CCN(c2ncc(Br)c(OC)n2)CC1 ZINC000261846154 645118217 /nfs/dbraw/zinc/11/82/17/645118217.db2.gz WVCQUQYYFVTVIU-UHFFFAOYSA-N 1 0 395.305 1.359 20 30 GDEDRO [NH2+]=C(NCCc1ccc(I)s1)NC[C@H]1CCCO1 ZINC000261889640 645118536 /nfs/dbraw/zinc/11/85/36/645118536.db2.gz SVQSKXFZXPGSTF-SECBINFHSA-N 1 0 379.267 1.979 20 30 GDEDRO CC[NH+]=C(NC[C@H]1CCS(=O)(=O)C1)N(C)Cc1nc2c(s1)CCCC2 ZINC000262463789 645131400 /nfs/dbraw/zinc/13/14/00/645131400.db2.gz XYAHSJNHZKKZPA-CYBMUJFWSA-N 1 0 384.571 1.854 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)NCCC[NH+]2CCCC2)cc1Br ZINC000287450557 645194159 /nfs/dbraw/zinc/19/41/59/645194159.db2.gz NEWFWIILOIJORW-UHFFFAOYSA-N 1 0 379.258 1.861 20 30 GDEDRO [NH2+]=C(NCCCN1CCOCC1)NCCOc1cccc(Br)c1 ZINC000303904163 645239263 /nfs/dbraw/zinc/23/92/63/645239263.db2.gz YSFLRTHQPLRKSY-UHFFFAOYSA-N 1 0 385.306 1.455 20 30 GDEDRO CS(=O)(=O)N[C@@H]1CCCC[C@@H]1[NH2+]CC(=O)Nc1cccc2nsnc21 ZINC000330255124 645350799 /nfs/dbraw/zinc/35/07/99/645350799.db2.gz PMCGVLDREMKDOG-WDEREUQCSA-N 1 0 383.499 1.729 20 30 GDEDRO CC[NH+]1CCN(C[C@@H](C)CNS(=O)(=O)c2ccc(Cl)cc2C#N)CC1 ZINC000443249608 647194549 /nfs/dbraw/zinc/19/45/49/647194549.db2.gz OQLMNYQGTUWXCP-AWEZNQCLSA-N 1 0 384.933 1.764 20 30 GDEDRO CC[N@@H+]1C[C@]2(C[C@@H](O)[C@H](NS(=O)(=O)c3ccc(C#N)s3)C2)[C@H]1C(C)C ZINC000920301863 660269389 /nfs/dbraw/zinc/26/93/89/660269389.db2.gz GTMCVCPLOYOEFG-SRABZTEZSA-N 1 0 383.539 1.768 20 30 GDEDRO N#Cc1c(Br)cccc1OCC(=O)NC[C@@H]1CCC[N@H+]1CCCO ZINC000452340676 647320964 /nfs/dbraw/zinc/32/09/64/647320964.db2.gz ASOXEKMBYVINOJ-ZDUSSCGKSA-N 1 0 396.285 1.663 20 30 GDEDRO CCO[C@@H](CNS(=O)(=O)c1ccc(C(F)(F)F)c(C#N)c1)C[NH+](C)C ZINC000921631109 660316479 /nfs/dbraw/zinc/31/64/79/660316479.db2.gz IXQUQRUXLWFJRO-LBPRGKRZSA-N 1 0 379.404 1.822 20 30 GDEDRO C[C@@H]1C[C@H](NC(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC[N@@H+]1C ZINC000580103348 651897188 /nfs/dbraw/zinc/89/71/88/651897188.db2.gz DTUCXGZTTHPLNE-ZWNOBZJWSA-N 1 0 379.258 1.858 20 30 GDEDRO COCC[N@@H+]1CCC[C@@H](NC(=O)COc2ccc(C#N)c(Br)c2)C1 ZINC000590666655 652138547 /nfs/dbraw/zinc/13/85/47/652138547.db2.gz ZEZLDLGTVCYFDQ-CQSZACIVSA-N 1 0 396.285 1.927 20 30 GDEDRO N#CCCCC[C@@H]([NH3+])C(=O)NCCNC(=O)c1ccc(Br)cc1 ZINC000594429732 652283745 /nfs/dbraw/zinc/28/37/45/652283745.db2.gz VZRVJVBZMSGBOJ-CQSZACIVSA-N 1 0 381.274 1.706 20 30 GDEDRO CC(C)[C@H]1C[NH2+]CCN1C(=O)C(=O)Nc1ccc(C#N)c(Br)c1 ZINC000599888853 652516734 /nfs/dbraw/zinc/51/67/34/652516734.db2.gz JRYVHOKIKMUKDL-CQSZACIVSA-N 1 0 379.258 1.716 20 30 GDEDRO N#Cc1cc(N2CCC([N@H+]3CCC[C@@H]3C(N)=O)CC2)ncc1Br ZINC000603319373 652698385 /nfs/dbraw/zinc/69/83/85/652698385.db2.gz PXMFOIIJFQPOLZ-CQSZACIVSA-N 1 0 378.274 1.634 20 30 GDEDRO C=CCn1nnn(CN2CC[NH+](CCCOCC(F)(F)F)CC2)c1=S ZINC000749678419 654838157 /nfs/dbraw/zinc/83/81/57/654838157.db2.gz UBKJVDRXKBLLAB-UHFFFAOYSA-N 1 0 380.440 1.539 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)NCc1cccc(C[NH+]2CCCC2)c1 ZINC000787292600 654962667 /nfs/dbraw/zinc/96/26/67/654962667.db2.gz TXIXQBGOQXRZNH-UHFFFAOYSA-N 1 0 380.286 1.923 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)[C@@H](c1ccc(Cl)cc1Cl)N1CCOCC1 ZINC000834480937 655069746 /nfs/dbraw/zinc/06/97/46/655069746.db2.gz YHASXFVHYWSTIB-XFBWCDHKSA-N 1 0 383.279 1.594 20 30 GDEDRO CC1CCN(S(=O)(=O)c2ccc(C(=O)N[C@@H]3C[NH2+]C[C@@H]3C#N)s2)CC1 ZINC000834484618 655069861 /nfs/dbraw/zinc/06/98/61/655069861.db2.gz KYGDATIPAYULHL-QWHCGFSZSA-N 1 0 382.511 1.010 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)c1cc(Cl)ccc1I ZINC000834520952 655071720 /nfs/dbraw/zinc/07/17/20/655071720.db2.gz ABLSJFNOOSGTJE-RDDDGLTNSA-N 1 0 375.597 1.786 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)N[C@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1C ZINC000807545777 655086132 /nfs/dbraw/zinc/08/61/32/655086132.db2.gz KYIGYLDVCIPVOX-WFASDCNBSA-N 1 0 380.286 1.648 20 30 GDEDRO C#CC[N@@H+](C)CCCNS(=O)(=O)c1c2ccccc2sc1C(=O)OC ZINC000815083183 655286202 /nfs/dbraw/zinc/28/62/02/655286202.db2.gz PALIORHLFRDCNI-UHFFFAOYSA-N 1 0 380.491 1.921 20 30 GDEDRO C#CCC[NH+]1CCC(NS(=O)(=O)c2cc3c(cc2Cl)OCCO3)CC1 ZINC000840952209 655305871 /nfs/dbraw/zinc/30/58/71/655305871.db2.gz WFJRXTKZYHNXEJ-UHFFFAOYSA-N 1 0 384.885 1.877 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)Nc1cc(Br)ccc1N1CCOCC1 ZINC000841060306 655308078 /nfs/dbraw/zinc/30/80/78/655308078.db2.gz JMZLVROIIVYZNX-RISCZKNCSA-N 1 0 394.273 1.519 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@H]1NC(=O)Nc1cc(F)c(F)cc1I ZINC000841132136 655309447 /nfs/dbraw/zinc/30/94/47/655309447.db2.gz UBJSJRJPWJMUEB-UPONEAKYSA-N 1 0 392.147 1.802 20 30 GDEDRO COc1ccc(NC(=O)N[C@@H]2C[NH2+]C[C@H]2C#N)c(I)c1 ZINC000841215536 655314759 /nfs/dbraw/zinc/31/47/59/655314759.db2.gz NRNRKQRORGYSFY-PRHODGIISA-N 1 0 386.193 1.533 20 30 GDEDRO O=C(NCC[NH2+]C[C@H](O)c1ccc(F)c(Br)c1)C1N=CC=CC1=O ZINC000819050025 655383971 /nfs/dbraw/zinc/38/39/71/655383971.db2.gz OUWXLGJXHVVAOI-DQHOPXMZSA-N 1 0 398.232 1.738 20 30 GDEDRO CSCC[C@@H]([NH3+])C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2C)c1 ZINC000843391300 655394011 /nfs/dbraw/zinc/39/40/11/655394011.db2.gz VDBPHAMNPZWCFH-FJAMSSDQSA-N 1 0 384.527 1.518 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)NCC2(C)CC[NH+](C)CC2)s1 ZINC000821788668 655435156 /nfs/dbraw/zinc/43/51/56/655435156.db2.gz YBJVFIXVTCINDV-UHFFFAOYSA-N 1 0 385.555 1.603 20 30 GDEDRO N#Cc1c(Br)cccc1OCC(=O)NC[C@H]1C[N@@H+]2CCC[C@H]2CO1 ZINC000825516757 655490324 /nfs/dbraw/zinc/49/03/24/655490324.db2.gz AKFKIEOQSXPDTP-STQMWFEESA-N 1 0 394.269 1.679 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)N1CC(O)(c2cccc(Br)c2)C1 ZINC000856908131 655721971 /nfs/dbraw/zinc/72/19/71/655721971.db2.gz LBJOLXDXZVHIOP-UHFFFAOYSA-N 1 0 380.286 1.617 20 30 GDEDRO C=C(C)C[NH+]1CCC(NC(=O)c2c(Br)nc3n2CCOC3)CC1 ZINC000857118077 655728162 /nfs/dbraw/zinc/72/81/62/655728162.db2.gz BSALARVUWRHCLH-UHFFFAOYSA-N 1 0 383.290 1.946 20 30 GDEDRO CN(C)c1ccc(C#N)cc1C[NH2+]C[C@H](O)CS(=O)(=O)c1cccs1 ZINC000865509039 655920873 /nfs/dbraw/zinc/92/08/73/655920873.db2.gz VMSCIPQNLGKTNR-HNNXBMFYSA-N 1 0 379.507 1.610 20 30 GDEDRO COCCN(CCC#N)S(=O)(=O)N1CC[NH2+][C@H](c2ccc(Cl)cc2)C1 ZINC000922081524 656454097 /nfs/dbraw/zinc/45/40/97/656454097.db2.gz NAVZHGWDLLAJQS-INIZCTEOSA-N 1 0 386.905 1.393 20 30 GDEDRO C[N@@H+]1CCC[C@@H]2[C@@H]1CCN2C(=O)C(=O)Nc1ccc(C#N)c(Br)c1 ZINC000874369875 656465819 /nfs/dbraw/zinc/46/58/19/656465819.db2.gz WBUXLEGWKAZMOU-LSDHHAIUSA-N 1 0 391.269 1.954 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)NC[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H]1C ZINC000875633713 656551736 /nfs/dbraw/zinc/55/17/36/656551736.db2.gz RCRQHJDQQJBLDI-CZUORRHYSA-N 1 0 394.313 1.896 20 30 GDEDRO C=C(Cl)C[C@@H]([NH3+])C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 ZINC000876564909 656614006 /nfs/dbraw/zinc/61/40/06/656614006.db2.gz XGQBDSFTTOYSCQ-CYBMUJFWSA-N 1 0 393.843 1.268 20 30 GDEDRO C=C(Cl)C[C@H]([NH3+])C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000876568154 656614825 /nfs/dbraw/zinc/61/48/25/656614825.db2.gz DUKHOWILMDODPX-HNNXBMFYSA-N 1 0 389.880 1.519 20 30 GDEDRO N#Cc1nc(NC(=O)N2CC[NH+](C[C@@H]3CCOC3)CC2)ccc1Br ZINC000883094544 657270042 /nfs/dbraw/zinc/27/00/42/657270042.db2.gz GIQUHEPZRZCOQY-LBPRGKRZSA-N 1 0 394.273 1.902 20 30 GDEDRO C[NH+](C)CCN1C[C@@H](C(=O)Nc2ccc(Br)c(C#N)c2)CC1=O ZINC000887994945 657854105 /nfs/dbraw/zinc/85/41/05/657854105.db2.gz PTEVBEYNZKOWFZ-LBPRGKRZSA-N 1 0 379.258 1.669 20 30 GDEDRO C=C(CC[NH+](C)C)C(=O)N1CCNC(=O)[C@H]1c1ccccc1Br ZINC000901282256 659207903 /nfs/dbraw/zinc/20/79/03/659207903.db2.gz UCRKAYZGOVTQIU-OAHLLOKOSA-N 1 0 380.286 1.957 20 30 GDEDRO N#Cc1sc2ccccc2c1S(=O)(=O)N1CCN([C@@H]2CC[NH2+]C2)CC1 ZINC000903498848 659319652 /nfs/dbraw/zinc/31/96/52/659319652.db2.gz JKGHFBRDFCPVGQ-CYBMUJFWSA-N 1 0 376.507 1.441 20 30 GDEDRO CN([C@@H](C[NH3+])C(F)(F)F)S(=O)(=O)c1ccc(Br)c(C#N)c1 ZINC000903509271 659320785 /nfs/dbraw/zinc/32/07/85/659320785.db2.gz HMEAIABPEMCIRY-JTQLQIEISA-N 1 0 386.193 1.831 20 30 GDEDRO COCCOc1ccc(NC(=O)N[C@@H]2C[NH2+]C[C@@H]2C#N)cc1Br ZINC000904552727 659403776 /nfs/dbraw/zinc/40/37/76/659403776.db2.gz XBLWVZUXMVANET-GXFFZTMASA-N 1 0 383.246 1.707 20 30 GDEDRO C=CCCC[C@H]([NH3+])C(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 ZINC000912055804 660025833 /nfs/dbraw/zinc/02/58/33/660025833.db2.gz FDNNBQJVNOKYNL-HNNXBMFYSA-N 1 0 385.917 1.857 20 30 GDEDRO C#CC[N@H+](C)CCCNc1cnn(CC(F)(F)F)c(=O)c1Br ZINC000392919802 677678049 /nfs/dbraw/zinc/67/80/49/677678049.db2.gz DETGNBCIEMSZCA-UHFFFAOYSA-N 1 0 381.196 1.935 20 30 GDEDRO Cn1nnc2c1CCN(c1cc(CC#N)ccn1)[C@@H]2COCC[NH+]1CCCC1 ZINC001164713291 720190342 /nfs/dbraw/zinc/19/03/42/720190342.db2.gz AOUFHDADUULDIT-GOSISDBHSA-N 1 0 381.484 1.492 20 30 GDEDRO COc1nc(N2CC[C@@H]3[C@H]2CCC(=O)N3CC2CC[NH+](C)CC2)ncc1C#N ZINC001164826747 720305416 /nfs/dbraw/zinc/30/54/16/720305416.db2.gz WJZNWWOBPUJPRK-IAGOWNOFSA-N 1 0 384.484 1.268 20 30 GDEDRO N#Cc1cnc(Cl)nc1N1CC[C@@H]2[C@@H](C[C@@H](Cn3cncn3)[N@@H+]2CC2CC2)C1 ZINC001164745082 720818019 /nfs/dbraw/zinc/81/80/19/720818019.db2.gz WCVXMABMUGPQMA-BHYGNILZSA-N 1 0 398.902 1.973 20 30 GDEDRO C#CCOCCC(=O)N1CC[C@@H]([NH2+]Cc2ccc(-c3nn[nH]n3)cc2)[C@@H](C)C1 ZINC001573286689 946816784 /nfs/dbraw/zinc/81/67/84/946816784.db2.gz HOBISMSQPAIPCU-MAUKXSAKSA-N 1 0 382.468 1.233 20 30 GDEDRO C#Cc1ccc(C(=O)NCC2(Nc3cc[nH+]cc3-c3nn[nH]n3)CCCC2)nc1 ZINC001573287575 946840172 /nfs/dbraw/zinc/84/01/72/946840172.db2.gz JTQCMIXXRXIQNP-UHFFFAOYSA-N 1 0 388.435 1.215 20 30 GDEDRO C#Cc1ccc(C(=O)N2CCC[C@H]2C[NH2+]Cc2cccc(-c3nn[nH]n3)c2)nc1 ZINC001573288414 946863283 /nfs/dbraw/zinc/86/32/83/946863283.db2.gz PWJNTTBSGTUTLB-SFHVURJKSA-N 1 0 387.447 1.637 20 30 GDEDRO C=C(Br)C[NH2+][C@@H](C)C[C@H](C)NC(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001573291415 946920081 /nfs/dbraw/zinc/92/00/81/946920081.db2.gz BVEOBOLRAYIIKP-UWVGGRQHSA-N 1 0 382.266 1.590 20 30 GDEDRO C=C(Br)C[NH2+][C@H]1C[C@H](C)N(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1 ZINC001573292374 946933460 /nfs/dbraw/zinc/93/34/60/946933460.db2.gz UXPMLWQUBZEYFK-UWVGGRQHSA-N 1 0 380.250 1.296 20 30 GDEDRO C=C(Br)C[NH2+][C@H]1CN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C[C@@H]1C ZINC001573292862 946942701 /nfs/dbraw/zinc/94/27/01/946942701.db2.gz FMCDZEVAKLXNBA-UFBFGSQYSA-N 1 0 380.250 1.154 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC2(CC[N@H+](Cc3ccccc3-c3nn[nH]n3)C2)CC1 ZINC001573567235 947041273 /nfs/dbraw/zinc/04/12/73/947041273.db2.gz KOZLXQHKECFKIO-OAHLLOKOSA-N 1 0 379.468 1.841 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@@H]1CC[N@H+](Cc2cc(F)ccc2-c2nn[nH]n2)CC1(C)C ZINC001573572422 947113015 /nfs/dbraw/zinc/11/30/15/947113015.db2.gz HKIQOWFEEWWVLL-MLGOLLRUSA-N 1 0 385.447 1.882 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@]12CCC[C@@H]1[N@H+](Cc1ccc(-c3nn[nH]n3)c(F)c1)CC2 ZINC001573573911 947126023 /nfs/dbraw/zinc/12/60/23/947126023.db2.gz PPHDFSRQDZBEME-GFJSAUFNSA-N 1 0 383.431 1.779 20 30 GDEDRO C[C@H](C#N)C(=O)NC1CC2(C1)CC([NH2+]Cc1ccc(F)c(-c3nn[nH]n3)c1)C2 ZINC001573575410 947139574 /nfs/dbraw/zinc/13/95/74/947139574.db2.gz YTIABKYNSIMYML-KDBGQGEDSA-N 1 0 383.431 1.682 20 30 GDEDRO C[C@H](C#N)C(=O)NC[C@@H]([NH2+]Cc1ccccc1-c1nn[nH]n1)c1ccccc1 ZINC001573576334 947151532 /nfs/dbraw/zinc/15/15/32/947151532.db2.gz HERZUFAICXNRTB-RDTXWAMCSA-N 1 0 375.436 1.973 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N(C)C[C@H](C)[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001573309217 947194305 /nfs/dbraw/zinc/19/43/05/947194305.db2.gz FDFVKMIFRYVTKH-KPZWWZAWSA-N 1 0 376.436 1.269 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N1CCC[C@H]([N@H+](C)Cc2cccc(-c3nn[nH]n3)c2)C1 ZINC001573310283 947220758 /nfs/dbraw/zinc/22/07/58/947220758.db2.gz WBSJWHRUPVOFBI-PXNSSMCTSA-N 1 0 384.484 1.617 20 30 GDEDRO C=CCCC[NH+]1CCC(CNC(=O)c2cc(-c3nn[nH]n3)c[nH]2)(COC)CC1 ZINC001573335532 947479557 /nfs/dbraw/zinc/47/95/57/947479557.db2.gz QYGVEFFNZPSVJX-UHFFFAOYSA-N 1 0 387.488 1.619 20 30 GDEDRO C=CCCO[C@@H](C)C(=O)N1CC[C@@H]([NH2+]Cc2ccc(F)c(-c3nn[nH]n3)c2)C1 ZINC001573335623 947484474 /nfs/dbraw/zinc/48/44/74/947484474.db2.gz BVICSGGJGTYRIR-DZGCQCFKSA-N 1 0 388.447 1.678 20 30 GDEDRO C=CCCOCC(=O)N[C@H]1CC[C@H](C)[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001573337385 947516058 /nfs/dbraw/zinc/51/60/58/947516058.db2.gz WSYHQZQXAGNZDE-YJBOKZPZSA-N 1 0 384.484 1.929 20 30 GDEDRO C=CCOCC(=O)N[C@@H]1CC[C@@H]2CN(c3cc[nH+]cc3-c3nn[nH]n3)C[C@H]2C1 ZINC001573343816 947564961 /nfs/dbraw/zinc/56/49/61/947564961.db2.gz SWGLMNGCGHGOOD-RBSFLKMASA-N 1 0 383.456 1.185 20 30 GDEDRO C[C@H](C[C@@H](C)[NH2+]Cc1ccccc1-c1nn[nH]n1)NC(=O)c1ccc(C#N)[nH]1 ZINC001574527572 950896765 /nfs/dbraw/zinc/89/67/65/950896765.db2.gz DNGYDEVJNNQEHM-CHWSQXEVSA-N 1 0 378.440 1.753 20 30 GDEDRO C[C@H](C[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1)N(C)C(=O)c1cc(C#N)c[nH]1 ZINC001575107063 951911389 /nfs/dbraw/zinc/91/13/89/951911389.db2.gz YBVUJWOPTJYJPL-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H]1C[C@@H]([NH2+]Cc2ccc(C#N)s2)CN1C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001571210384 953071893 /nfs/dbraw/zinc/07/18/93/953071893.db2.gz QEMOPEMWZIPNQF-CMPLNLGQSA-N 1 0 382.453 1.521 20 30 GDEDRO Cc1c(Br)cc(C#N)c(=O)n1CC(=O)NC1CC[NH+](C(C)C)CC1 ZINC000185928694 530849150 /nfs/dbraw/zinc/84/91/50/530849150.db2.gz SNHSPPPFYDTMGW-UHFFFAOYSA-N 1 0 395.301 1.780 20 30 GDEDRO [NH2+]=C(NCCCN1CCOCC1)NCCc1ccc(Br)s1 ZINC000104159216 530837890 /nfs/dbraw/zinc/83/78/90/530837890.db2.gz KIHMJJAEGLOQGX-UHFFFAOYSA-N 1 0 375.336 1.680 20 30 GDEDRO C[N@H+](CCCc1[nH]nc(N)c1C#N)CC(=O)Nc1ccc(Br)cn1 ZINC000121377991 530955858 /nfs/dbraw/zinc/95/58/58/530955858.db2.gz AVILQODLPNDGCC-UHFFFAOYSA-N 1 0 392.261 1.524 20 30 GDEDRO C[C@H](C[S@](C)=O)N(C)CC(=O)N1CCN([C@H](C#N)c2cccs2)CC1 ZINC000248628978 531079967 /nfs/dbraw/zinc/07/99/67/531079967.db2.gz QZMQJENTZQZYFN-XGZNKIABSA-N 1 0 382.555 1.156 20 30 GDEDRO CC[NH+]=C(NC[C@@H](O)c1ccc(Cl)cc1)N1CCS(=O)(=O)C(C)(C)C1 ZINC000261935995 531102609 /nfs/dbraw/zinc/10/26/09/531102609.db2.gz CMHYBOMZBHJKSG-OAHLLOKOSA-N 1 0 387.933 1.848 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2CC[N@@H+]3CCC[C@H]3C2)ccc1Br ZINC000293971253 531454847 /nfs/dbraw/zinc/45/48/47/531454847.db2.gz AWGLULDNAGKVAI-ZDUSSCGKSA-N 1 0 377.242 1.566 20 30 GDEDRO C[N@@H+]1CCC[C@@H](N2CCN(S(=O)(=O)c3ccc(C#N)c(Cl)c3)CC2)C1 ZINC000362944938 531466465 /nfs/dbraw/zinc/46/64/65/531466465.db2.gz KEOSOQULVQXMBT-OAHLLOKOSA-N 1 0 382.917 1.612 20 30 GDEDRO C[NH+](C)CCN1CCN(C(=O)COc2cccc(Br)c2C#N)CC1 ZINC000449178066 531467605 /nfs/dbraw/zinc/46/76/05/531467605.db2.gz RTRXVAHYYYCZQW-UHFFFAOYSA-N 1 0 395.301 1.405 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)N1CCC[C@@H]([NH3+])C1 ZINC000415267572 531470584 /nfs/dbraw/zinc/47/05/84/531470584.db2.gz ILMNSCMZWJUSSF-GFCCVEGCSA-N 1 0 382.258 1.902 20 30 GDEDRO COCC[N@@H+]1CC[C@H](NC(=O)COc2cccc(Br)c2C#N)C1 ZINC000449850189 531479733 /nfs/dbraw/zinc/47/97/33/531479733.db2.gz QNJJRJQWTPTQPY-LBPRGKRZSA-N 1 0 382.258 1.536 20 30 GDEDRO COCCC[N@H+](C)CCNC(=O)COc1cccc(Br)c1C#N ZINC000449945323 531481407 /nfs/dbraw/zinc/48/14/07/531481407.db2.gz ONAKQNZCEDIDTB-UHFFFAOYSA-N 1 0 384.274 1.784 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)NCC[C@H]2CCC[NH2+]C2)cc1Br ZINC000415409664 531484455 /nfs/dbraw/zinc/48/44/55/531484455.db2.gz JAINYDGYKDTDTF-LLVKDONJSA-N 1 0 379.258 1.765 20 30 GDEDRO C[N@@H+](CCC(=O)Nc1ccc(C#N)c(Cl)c1)CCN1CCCS1(=O)=O ZINC000610614849 531511753 /nfs/dbraw/zinc/51/17/53/531511753.db2.gz HTHROQCHBCMSEY-UHFFFAOYSA-N 1 0 384.889 1.508 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)N[C@@H](C)C[NH2+]C ZINC000659752183 531559748 /nfs/dbraw/zinc/55/97/48/531559748.db2.gz LIOGDJLSOXOKAL-NSHDSACASA-N 1 0 386.265 1.827 20 30 GDEDRO Cc1ncsc1C[N@@H+](C)C[C@H]1CCN(S(=O)(=O)N(C)[C@@H](C)CC#N)C1 ZINC000282223303 531722600 /nfs/dbraw/zinc/72/26/00/531722600.db2.gz AYBSEJXCLQACCP-DZGCQCFKSA-N 1 0 385.559 1.684 20 30 GDEDRO C[N@@H+]1CCC[C@@H]1C(=O)N1CCN(c2ncc(Br)cc2C#N)CC1 ZINC000297565512 531800831 /nfs/dbraw/zinc/80/08/31/531800831.db2.gz RUWOXUHXUCILRU-CQSZACIVSA-N 1 0 378.274 1.459 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)CC[NH2+]C[C@@H]2CCN(CC(F)(F)F)C2)cc1 ZINC000562987723 531794955 /nfs/dbraw/zinc/79/49/55/531794955.db2.gz JXBKWCUOPHKGER-AWEZNQCLSA-N 1 0 375.416 1.806 20 30 GDEDRO [NH2+]=C(NCCOc1ccc(S(=O)(=O)C(F)(F)F)cc1)N1CCOCC1 ZINC000270928305 531943225 /nfs/dbraw/zinc/94/32/25/531943225.db2.gz PJJHJEVMNYFBTD-UHFFFAOYSA-N 1 0 381.376 1.006 20 30 GDEDRO CN(CCC[NH+](C)C)CCNC(=O)Cc1ccc(Br)cc1C#N ZINC000597993932 531963497 /nfs/dbraw/zinc/96/34/97/531963497.db2.gz WEWXGJDLHSSSSL-UHFFFAOYSA-N 1 0 381.318 1.863 20 30 GDEDRO N#CCCC[C@H]([NH3+])C(=O)NCCCNC(=O)c1ccc(Br)cc1 ZINC000424111192 532084692 /nfs/dbraw/zinc/08/46/92/532084692.db2.gz GAOPCICAEBXVMY-AWEZNQCLSA-N 1 0 381.274 1.706 20 30 GDEDRO CN1CC[N@H+](C)C[C@@H]1CNC(=O)c1cc2c(cc1Br)NC(=O)CO2 ZINC000329463111 532104220 /nfs/dbraw/zinc/10/42/20/532104220.db2.gz QKBOLQYKULFBIA-JTQLQIEISA-N 1 0 397.273 1.980 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)C(=O)NCc2sccc2Br)CC1 ZINC000285960654 532122538 /nfs/dbraw/zinc/12/25/38/532122538.db2.gz QUVQZDLBKJNXPK-UHFFFAOYSA-N 1 0 386.315 1.893 20 30 GDEDRO Cc1sc(NC(=O)C[NH2+][C@H]2CCCC[C@H]2NS(C)(=O)=O)c(C#N)c1C ZINC000331186914 532139818 /nfs/dbraw/zinc/13/98/18/532139818.db2.gz NUHSZYZBYNTJTP-UONOGXRCSA-N 1 0 384.527 1.625 20 30 GDEDRO C[C@@H]1C[C@H](NC(=O)c2ccc(S(N)(=O)=O)c(Br)c2)CC[N@@H+]1C ZINC000330694903 532129955 /nfs/dbraw/zinc/12/99/55/532129955.db2.gz ZETQDCNMAZDTNH-MWLCHTKSSA-N 1 0 390.303 1.884 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)C(=O)NCc2nc(C(F)(F)F)cs2)CC1 ZINC000286698574 532170251 /nfs/dbraw/zinc/17/02/51/532170251.db2.gz PUSDPVJSDVDXFO-UHFFFAOYSA-N 1 0 376.404 1.545 20 30 GDEDRO CS(=O)(=O)N[C@H]1CCCC[C@@H]1[NH2+]CC(=O)Nc1cc(Cl)ccc1C#N ZINC000429709022 532232156 /nfs/dbraw/zinc/23/21/56/532232156.db2.gz MNWHCGRLIOFJFT-KBPBESRZSA-N 1 0 384.889 1.600 20 30 GDEDRO CN(C)C(=O)CC[NH+]1CCN(Cc2ccc(Br)cc2C#N)CC1 ZINC000287586274 532226142 /nfs/dbraw/zinc/22/61/42/532226142.db2.gz CNOXUHCNYRJSRJ-UHFFFAOYSA-N 1 0 379.302 1.917 20 30 GDEDRO C[NH+]1CCC(NS(=O)(=O)c2cc(Br)c(C#N)cc2F)CC1 ZINC000289016297 532313625 /nfs/dbraw/zinc/31/36/25/532313625.db2.gz CCHKRMNMYPXUPC-UHFFFAOYSA-N 1 0 376.251 1.832 20 30 GDEDRO C[NH+](C)C[C@@](C)(O)CNS(=O)(=O)c1cc(Br)c(C#N)cc1F ZINC000289228368 532319015 /nfs/dbraw/zinc/31/90/15/532319015.db2.gz VBAMLELFFSJMQH-ZDUSSCGKSA-N 1 0 394.266 1.051 20 30 GDEDRO CC(C)[N@@H+]1CCC[C@H](CNC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)C1 ZINC000063693703 205188052 /nfs/dbraw/zinc/18/80/52/205188052.db2.gz LLKHFXIABCRMHJ-QGZVFWFLSA-N 1 0 392.525 1.415 20 30 GDEDRO N#Cc1cccc(OCC[NH+]2CCN(c3ccccc3-c3nn[nH]n3)CC2)c1 ZINC000737731248 598252042 /nfs/dbraw/zinc/25/20/42/598252042.db2.gz ZSKXZHFWDZHSCD-UHFFFAOYSA-N 1 0 375.436 1.939 20 30 GDEDRO N#Cc1ccccc1CSCC[NH2+]C[C@H]1CNc2c(-c3nn[nH]n3)cnn2C1 ZINC000737727281 598519575 /nfs/dbraw/zinc/51/95/75/598519575.db2.gz ILVGOFOAXZIJJR-ZDUSSCGKSA-N 1 0 395.496 1.500 20 30 GDEDRO C#CCC[NH+]1CCC(NC(=O)[C@H](Oc2ccccc2-c2nn[nH]n2)C(C)C)CC1 ZINC000819693472 599392402 /nfs/dbraw/zinc/39/24/02/599392402.db2.gz SFAWXXSEMOIHMZ-LJQANCHMSA-N 1 0 396.495 1.874 20 30 GDEDRO C=CC[N@H+](Cc1cccc(-c2nn[nH]n2)c1)C[C@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000819745793 599566481 /nfs/dbraw/zinc/56/64/81/599566481.db2.gz RULFBYDXUMWXIP-INIZCTEOSA-N 1 0 384.400 1.021 20 30 GDEDRO C[N@H+](CCCOc1cccc(C#N)c1)CCCc1[nH]nc(N)c1-c1nn[nH]n1 ZINC000825923678 608036864 /nfs/dbraw/zinc/03/68/64/608036864.db2.gz RCPNQOJKFFAWCQ-UHFFFAOYSA-N 1 0 381.444 1.377 20 30 GDEDRO C=CC[NH+](CC=C)[C@H](CNC(=O)[C@H](O)c1ccc(-c2nn[nH]n2)cc1)C(C)C ZINC000823903681 609229210 /nfs/dbraw/zinc/22/92/10/609229210.db2.gz HGLMGBSAZUHJOD-QZTJIDSGSA-N 1 0 384.484 1.715 20 30 GDEDRO N#CC1(NC(=O)c2ccc(-c3nn[nH]n3)nc2)CC[NH+](Cc2ccccc2)CC1 ZINC000826379802 609345406 /nfs/dbraw/zinc/34/54/06/609345406.db2.gz BWWGSNUNLLHGAD-UHFFFAOYSA-N 1 0 388.435 1.550 20 30 GDEDRO N#Cc1cnn2cc(C[NH2+]CCNC(=O)c3ccc(Br)cc3)cnc12 ZINC000550858562 650598168 /nfs/dbraw/zinc/59/81/68/650598168.db2.gz AWWRMSPFSBFONH-UHFFFAOYSA-N 1 0 399.252 1.883 20 30 GDEDRO CNS(=O)(=O)c1ccc(C[NH2+]C[C@@H](O)COc2ccc(C#N)cc2)s1 ZINC000567679966 650914681 /nfs/dbraw/zinc/91/46/81/650914681.db2.gz LDGOGYKRBDGXLY-CYBMUJFWSA-N 1 0 381.479 1.057 20 30 GDEDRO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N1CCC2(C1)CCCCC2 ZINC000152084086 644786120 /nfs/dbraw/zinc/78/61/20/644786120.db2.gz WHIOCERMGDBNAC-UHFFFAOYSA-N 1 0 388.603 1.597 20 30 GDEDRO C=C(Br)C[NH2+]C1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1 ZINC000158823806 644838043 /nfs/dbraw/zinc/83/80/43/644838043.db2.gz FZOBRKUHXWYIKQ-UHFFFAOYSA-N 1 0 377.308 1.678 20 30 GDEDRO CC[NH+]=C(NCC1CCN(S(C)(=O)=O)CC1)NC[C@]1(C)CCCS1 ZINC000159271515 644840739 /nfs/dbraw/zinc/84/07/39/644840739.db2.gz JBWVSCPMFXQEJP-INIZCTEOSA-N 1 0 376.592 1.499 20 30 GDEDRO C[NH+]=C(NCC(=O)NC(C)C)N[C@H]1CCN(c2ccccc2Br)C1 ZINC000177600943 644918989 /nfs/dbraw/zinc/91/89/89/644918989.db2.gz BWIADQUUOKHCHB-ZDUSSCGKSA-N 1 0 396.333 1.717 20 30 GDEDRO C[NH+]=C(NCc1ccc(C(N)=O)nc1)N(C)Cc1cc(Br)cn1C ZINC000261785300 645117567 /nfs/dbraw/zinc/11/75/67/645117567.db2.gz PTPKYBIPSGNAJH-UHFFFAOYSA-N 1 0 393.289 1.489 20 30 GDEDRO C[NH+]=C(NC[C@]1(N(C)C)CCSC1)N1CCN([C@H](C)C(F)(F)F)CC1 ZINC000261881537 645118767 /nfs/dbraw/zinc/11/87/67/645118767.db2.gz PJODENPHAJAGFX-UKRRQHHQSA-N 1 0 381.512 1.568 20 30 GDEDRO C[NH+]=C(NC[C@]1(O)CCSC1)N1CCN(Cc2cccc(Cl)c2)CC1 ZINC000262420251 645130235 /nfs/dbraw/zinc/13/02/35/645130235.db2.gz QVIJZVGPVDHSEA-GOSISDBHSA-N 1 0 382.961 1.901 20 30 GDEDRO CC[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N(C)Cc1nc2c(s1)CCCC2 ZINC000262463792 645131590 /nfs/dbraw/zinc/13/15/90/645131590.db2.gz XYAHSJNHZKKZPA-ZDUSSCGKSA-N 1 0 384.571 1.854 20 30 GDEDRO C[NH+]=C(NC[C@@]1(O)CCSC1)N1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000262619037 645135627 /nfs/dbraw/zinc/13/56/27/645135627.db2.gz CJOSIJXGSPRALN-SFHVURJKSA-N 1 0 382.961 1.901 20 30 GDEDRO C[NH+]=C(NC[C@@H]1COCCO1)N[C@@H]1CCN(c2ccc(Br)cc2)C1 ZINC000262910046 645142638 /nfs/dbraw/zinc/14/26/38/645142638.db2.gz JNTMOYXWBCEVFT-GDBMZVCRSA-N 1 0 397.317 1.608 20 30 GDEDRO CC(C)[C@H](CNS(=O)(=O)c1cccc(Cl)c1C#N)N1CC[NH+](C)CC1 ZINC000331273161 645488197 /nfs/dbraw/zinc/48/81/97/645488197.db2.gz MLYUSXWFWLKBFP-INIZCTEOSA-N 1 0 384.933 1.762 20 30 GDEDRO Cc1n[nH]c(C)c1S(=O)(=O)N1CCC([NH2+]Cc2ccc(C#N)s2)CC1 ZINC000421354876 646007484 /nfs/dbraw/zinc/00/74/84/646007484.db2.gz XPVZPWVOKOUBPS-UHFFFAOYSA-N 1 0 379.511 1.903 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2C[C@@H]3CC[C@@H]([NH3+])[C@H]3C2)ccc1Br ZINC000516914979 648543090 /nfs/dbraw/zinc/54/30/90/648543090.db2.gz CJUPQFHXLCWVLL-DUFXMDAXSA-N 1 0 377.242 1.455 20 30 GDEDRO N#Cc1c(Br)cccc1S(=O)(=O)N[C@H]1C[NH2+]CCC1(F)F ZINC000576990599 651700082 /nfs/dbraw/zinc/70/00/82/651700082.db2.gz VWNSENKJSRULLR-NSHDSACASA-N 1 0 380.214 1.596 20 30 GDEDRO N#Cc1cc(Br)cnc1N1CCC[C@@H](C(=O)N2CC[NH2+]CC2)C1 ZINC000578055160 651769814 /nfs/dbraw/zinc/76/98/14/651769814.db2.gz IDNUQLYJFCWDIP-GFCCVEGCSA-N 1 0 378.274 1.364 20 30 GDEDRO CN(CCC#N)C[C@@H](O)C[NH2+][C@H]1CCN(c2ccc(Br)cc2)C1 ZINC000580552987 651925158 /nfs/dbraw/zinc/92/51/58/651925158.db2.gz KCKHJBDXLWBVTQ-RDJZCZTQSA-N 1 0 381.318 1.824 20 30 GDEDRO CN(CCC#N)C[C@@H](O)C[NH2+][C@@H]1CCN(c2ccc(Br)cc2)C1 ZINC000580552988 651925301 /nfs/dbraw/zinc/92/53/01/651925301.db2.gz KCKHJBDXLWBVTQ-WBVHZDCISA-N 1 0 381.318 1.824 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)CC[NH2+]C2CCN(CC(F)(F)F)CC2)cc1 ZINC000591729024 652164081 /nfs/dbraw/zinc/16/40/81/652164081.db2.gz SKNWTYLYVYPBBE-UHFFFAOYSA-N 1 0 375.416 1.948 20 30 GDEDRO CN(CCCN1CC[NH+](C)CC1)C(=O)Cc1ccc(Br)cc1C#N ZINC000593456978 652213195 /nfs/dbraw/zinc/21/31/95/652213195.db2.gz DXWSMLFMCIATEJ-UHFFFAOYSA-N 1 0 393.329 1.959 20 30 GDEDRO N#CCCCC[C@@H]([NH3+])C(=O)NCCNC(=O)c1cccc(Br)c1 ZINC000594435243 652284186 /nfs/dbraw/zinc/28/41/86/652284186.db2.gz CHCZGZVSFZZVLQ-CQSZACIVSA-N 1 0 381.274 1.706 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)c1cc([N+](=O)[O-])ccc1I ZINC000717572964 654837249 /nfs/dbraw/zinc/83/72/49/654837249.db2.gz AVVMHCNSHSGHPO-UHFFFAOYSA-N 1 0 387.177 1.494 20 30 GDEDRO CC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@H]2C[NH2+]C[C@@H]2C#N)c1 ZINC000834517335 655071361 /nfs/dbraw/zinc/07/13/61/655071361.db2.gz UNNIMSGEINKYSU-NHYWBVRUSA-N 1 0 384.889 1.210 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)[C@H]1CC(=O)N(c2cccc(Br)c2)C1 ZINC000834515892 655071487 /nfs/dbraw/zinc/07/14/87/655071487.db2.gz DCVGPXJLQFDCQC-WDMOLILDSA-N 1 0 377.242 1.030 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)[C@H]1CCCN1C(=O)c1ccc(Cl)c(Cl)c1 ZINC000834517006 655071512 /nfs/dbraw/zinc/07/15/12/655071512.db2.gz ORXUHYPJKGSEGT-BYCMXARLSA-N 1 0 381.263 1.826 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1[NH2+][C@H](C)c1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1 ZINC000834889030 655082054 /nfs/dbraw/zinc/08/20/54/655082054.db2.gz RWQRZWUQBNNOFJ-WQVCFCJDSA-N 1 0 388.511 1.406 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1[NH2+][C@@H](C)c1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1 ZINC000834889028 655082118 /nfs/dbraw/zinc/08/21/18/655082118.db2.gz RWQRZWUQBNNOFJ-MAZHCROVSA-N 1 0 388.511 1.406 20 30 GDEDRO C=CCN1CC[C@H]([N@H+](C)Cn2nc(Br)c(=O)c3ccccc32)C1=O ZINC000799142014 655285679 /nfs/dbraw/zinc/28/56/79/655285679.db2.gz ILNZKKHTBUEPSR-AWEZNQCLSA-N 1 0 391.269 1.835 20 30 GDEDRO COCCOc1ccc(Br)cc1NC(=O)N[C@H]1C[NH2+]C[C@@H]1C#N ZINC000841175821 655312167 /nfs/dbraw/zinc/31/21/67/655312167.db2.gz HPNMJEVGPPVNSW-GWCFXTLKSA-N 1 0 383.246 1.707 20 30 GDEDRO C[C@@H]1CCC[N@@H+]1CCNC(=O)C(=O)Nc1cccc(C#N)c1Br ZINC000842206888 655358520 /nfs/dbraw/zinc/35/85/20/655358520.db2.gz ZWJXVBUKDSJMIF-LLVKDONJSA-N 1 0 379.258 1.860 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)CC[NH2+]CC[S@@](=O)Cc2ccccc2)cc1 ZINC000819042300 655383653 /nfs/dbraw/zinc/38/36/53/655383653.db2.gz LGXYSRHCCHGPSA-XMMPIXPASA-N 1 0 376.503 1.870 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@H](C)C(C)(C)C[NH+](C)C)s1 ZINC000820245098 655406157 /nfs/dbraw/zinc/40/61/57/655406157.db2.gz PRNGGDKHLLSULQ-CYBMUJFWSA-N 1 0 387.571 1.847 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@@H](C)C(C)(C)C[NH+](C)C)s1 ZINC000820245099 655406175 /nfs/dbraw/zinc/40/61/75/655406175.db2.gz PRNGGDKHLLSULQ-ZDUSSCGKSA-N 1 0 387.571 1.847 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N(C)[C@@H]2CC[N@@H+](C(C)C)C2)s1 ZINC000823468510 655463663 /nfs/dbraw/zinc/46/36/63/655463663.db2.gz RNMRCCSXOBEORC-CQSZACIVSA-N 1 0 385.555 1.696 20 30 GDEDRO N#Cc1ccc(OCC(=O)NC[C@@H]2C[N@@H+]3CCC[C@@H]3CO2)cc1Br ZINC000825517159 655490365 /nfs/dbraw/zinc/49/03/65/655490365.db2.gz NYIKWBYDNMPUBY-UKRRQHHQSA-N 1 0 394.269 1.679 20 30 GDEDRO C[NH+]=C(NCCN1CCOCC1)NC[C@H](O)c1c(Cl)cccc1Cl ZINC000849088029 655517307 /nfs/dbraw/zinc/51/73/07/655517307.db2.gz PPIRMTXGHHIHGV-AWEZNQCLSA-N 1 0 375.300 1.524 20 30 GDEDRO C=CCC[C@H](O)C[NH+]1CCC(n2nncc2I)CC1 ZINC000852532878 655617420 /nfs/dbraw/zinc/61/74/20/655617420.db2.gz RLBUGKGTQYASIP-LBPRGKRZSA-N 1 0 376.242 1.847 20 30 GDEDRO C=CCN1C(=S)N=NC1c1sc(NC(=O)[C@H]2CCO[C@H]2C[NH3+])nc1C ZINC000852808793 655623207 /nfs/dbraw/zinc/62/32/07/655623207.db2.gz JYUIVSKSYGJBAL-UWVGGRQHSA-N 1 0 380.499 1.487 20 30 GDEDRO NC(=NOCC(=O)NC1CC[NH+](C2CC2)CC1)c1ccc(Br)cn1 ZINC000863480042 655873637 /nfs/dbraw/zinc/87/36/37/655873637.db2.gz AVAHHISLZFVKAJ-UHFFFAOYSA-N 1 0 396.289 1.224 20 30 GDEDRO C=CCN(Cc1cccs1)C(=O)C(=O)N1C[C@@H](C[NH3+])[C@@H](C(F)(F)F)C1 ZINC000872185951 656319426 /nfs/dbraw/zinc/31/94/26/656319426.db2.gz QWOPKSBNFPNVDR-YPMHNXCESA-N 1 0 375.416 1.858 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)NC[C@H]2CCC[N@@H+](CC)C2)s1 ZINC000874249392 656455388 /nfs/dbraw/zinc/45/53/88/656455388.db2.gz TUZPIHIBVBRKLP-CQSZACIVSA-N 1 0 385.555 1.603 20 30 GDEDRO C#CCN1CCC[C@@H](NC(=O)c2sccc2S(=O)(=O)N2CCCC2)C1 ZINC000923590432 656572932 /nfs/dbraw/zinc/57/29/32/656572932.db2.gz WNBVEZCXKIPEEB-CQSZACIVSA-N 1 0 381.523 1.360 20 30 GDEDRO C=C(Cl)C[C@H]([NH3+])C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000876551652 656612818 /nfs/dbraw/zinc/61/28/18/656612818.db2.gz VSXITWPLIHZCMI-AWEZNQCLSA-N 1 0 375.853 1.129 20 30 GDEDRO C=C(Cl)C[C@H]([NH3+])C(=O)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000876673410 656623050 /nfs/dbraw/zinc/62/30/50/656623050.db2.gz MXPOWBQXMBHDEW-INIZCTEOSA-N 1 0 385.917 1.567 20 30 GDEDRO C=C(Cl)C[C@@H]([NH3+])C(=O)N1CCNC(=O)[C@H]1c1ccc(Br)cc1 ZINC000876894916 656637423 /nfs/dbraw/zinc/63/74/23/656637423.db2.gz YUKQEZLFTBLYCB-CHWSQXEVSA-N 1 0 386.677 1.919 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)COc2ccc(C#N)c(Br)c2)CC1 ZINC000928651135 656920579 /nfs/dbraw/zinc/92/05/79/656920579.db2.gz NZDNDSCUHROOMF-UHFFFAOYSA-N 1 0 376.254 1.913 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)[C@@H]2Cc3ccc(Br)cc3C(=O)O2)CC1 ZINC000928661280 656921036 /nfs/dbraw/zinc/92/10/36/656921036.db2.gz ZXFKTYPJGNRANB-INIZCTEOSA-N 1 0 391.265 1.744 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)Nc1cc(Br)ccc1N1CCOCC1 ZINC000929826700 656987374 /nfs/dbraw/zinc/98/73/74/656987374.db2.gz XTPGUCVFEUXGSR-UHFFFAOYSA-N 1 0 395.301 1.972 20 30 GDEDRO C#CCN(C(=O)c1nscc1I)C1CC[NH+](C)CC1 ZINC000886574893 657676886 /nfs/dbraw/zinc/67/68/86/657676886.db2.gz XQHSAKVDEBYJNW-UHFFFAOYSA-N 1 0 389.262 1.917 20 30 GDEDRO C#C[C@H](NC(=O)NCC[NH+]1CCC(O)CC1)c1ccc(Br)cc1 ZINC000895687774 658721026 /nfs/dbraw/zinc/72/10/26/658721026.db2.gz YXMCXKALRDSFOW-INIZCTEOSA-N 1 0 380.286 1.879 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)CC[NH2+]C[C@H]2CCCN2CC(F)(F)F)cc1 ZINC000905567141 659466290 /nfs/dbraw/zinc/46/62/90/659466290.db2.gz YTXBGHIZIYRDME-CQSZACIVSA-N 1 0 375.416 1.948 20 30 GDEDRO N#CC1(C[C@H](O)C[NH2+]CC2(n3cc(Br)cn3)CC2)CCOCC1 ZINC000905587670 659467066 /nfs/dbraw/zinc/46/70/66/659467066.db2.gz RDDIQFIIOUVWLA-AWEZNQCLSA-N 1 0 383.290 1.796 20 30 GDEDRO C[NH+]1CCC(CN2C(=O)CC[C@H]3[C@H]2CCN3c2nc(Cl)ncc2C#N)CC1 ZINC001164821668 720304064 /nfs/dbraw/zinc/30/40/64/720304064.db2.gz LWTMVSMXHXYTRH-JKSUJKDBSA-N 1 0 388.903 1.913 20 30 GDEDRO N#Cc1ncc(Cl)nc1N1CC[C@@H]2[C@H](C[C@H](Cn3cncn3)[N@@H+]2CC2CC2)C1 ZINC001164742832 720817905 /nfs/dbraw/zinc/81/79/05/720817905.db2.gz RABNUMQTACIUMD-BFYDXBDKSA-N 1 0 398.902 1.973 20 30 GDEDRO CN(C)C(=O)C[N@@H+]1CCOCC2(CCN(c3ccc4[nH]c(C#N)cc4n3)CC2)C1 ZINC001164874415 721284414 /nfs/dbraw/zinc/28/44/14/721284414.db2.gz RCNCNEUQXFXJEQ-UHFFFAOYSA-N 1 0 396.495 1.442 20 30 GDEDRO CN1CC[NH+](C[C@@H]2CCC[C@]3(CCN(c4nc(Cl)ncc4C#N)C3)O2)CC1 ZINC001164887905 721394557 /nfs/dbraw/zinc/39/45/57/721394557.db2.gz IUUCANHWFRYODX-QFBILLFUSA-N 1 0 390.919 1.767 20 30 GDEDRO C#CCO[C@H](C)C(=O)N[C@H]1CCC[N@H+](Cc2ccccc2-c2nn[nH]n2)CC1 ZINC001573286400 946807223 /nfs/dbraw/zinc/80/72/23/946807223.db2.gz ARZUQMJGGKKZTK-WBVHZDCISA-N 1 0 382.468 1.376 20 30 GDEDRO C#CCOCCC(=O)NCC[C@@H]1CC[N@H+](Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573287455 946837161 /nfs/dbraw/zinc/83/71/61/946837161.db2.gz CAOBAJIGOVDWEO-CQSZACIVSA-N 1 0 388.497 1.296 20 30 GDEDRO C#CCOCCC(=O)N1C[C@H]([NH2+]Cc2cc(-c3nn[nH]n3)ccc2F)C[C@@H]1C ZINC001573287601 946841604 /nfs/dbraw/zinc/84/16/04/946841604.db2.gz NWWUHFPHCOFEPO-XJKSGUPXSA-N 1 0 386.431 1.125 20 30 GDEDRO C#CCOCCC(=O)N1CCCC[C@@H]1C[NH2+]Cc1ccc(-c2nn[nH]n2)s1 ZINC001573288501 946866425 /nfs/dbraw/zinc/86/64/25/946866425.db2.gz UWFLCKTXHVLPTM-CQSZACIVSA-N 1 0 388.497 1.439 20 30 GDEDRO C#Cc1ccc(C(=O)N[C@H]2CCC[C@@H]2CNc2cc[nH+]cc2-c2nn[nH]n2)nc1 ZINC001573288507 946867251 /nfs/dbraw/zinc/86/72/51/946867251.db2.gz REBRLAWUDXWULP-ZBFHGGJFSA-N 1 0 388.435 1.071 20 30 GDEDRO C#Cc1ccc(C(=O)NC[C@@H]([NH2+]Cc2ccc(-c3nn[nH]n3)cc2)C(C)C)cn1 ZINC001573288574 946870468 /nfs/dbraw/zinc/87/04/68/946870468.db2.gz RTXDNSSISXQTTL-LJQANCHMSA-N 1 0 389.463 1.787 20 30 GDEDRO C#Cc1cncc(C(=O)N[C@@H](C)C[C@@H](C)[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)c1 ZINC001573291210 946914940 /nfs/dbraw/zinc/91/49/40/946914940.db2.gz AJDRZCMUPKJIEJ-CABCVRRESA-N 1 0 389.463 1.930 20 30 GDEDRO C=C(Br)C[NH2+][C@H](CNC(=O)c1cc(-c2nn[nH]n2)c[nH]1)C1CC1 ZINC001573292309 946931241 /nfs/dbraw/zinc/93/12/41/946931241.db2.gz SPVMCELXHKKROY-GFCCVEGCSA-N 1 0 380.250 1.201 20 30 GDEDRO C=C(Br)C[NH2+]C[C@@H](NC(=O)c1cc(-c2nn[nH]n2)c[nH]1)C1CC1 ZINC001573292707 946937617 /nfs/dbraw/zinc/93/76/17/946937617.db2.gz AAHWWTNCLPCKCP-GFCCVEGCSA-N 1 0 380.250 1.201 20 30 GDEDRO C=C(Br)C[NH2+]C[C@H](NC(=O)c1cc(-c2nn[nH]n2)c[nH]1)C1CC1 ZINC001573292708 946938259 /nfs/dbraw/zinc/93/82/59/946938259.db2.gz AAHWWTNCLPCKCP-LBPRGKRZSA-N 1 0 380.250 1.201 20 30 GDEDRO C#Cc1cncc(C(=O)NC/C=C/C[NH2+]Cc2ccc(F)c(-c3nn[nH]n3)c2)c1 ZINC001573292661 946938640 /nfs/dbraw/zinc/93/86/40/946938640.db2.gz ZHLBHDDKDAODGS-ONEGZZNKSA-N 1 0 391.410 1.458 20 30 GDEDRO C[C@H](C#N)C(=O)N(CCNc1cc[nH+]cc1-c1nn[nH]n1)Cc1ccccc1 ZINC001573561845 946967836 /nfs/dbraw/zinc/96/78/36/946967836.db2.gz NVAGTLSJRFYPQP-CQSZACIVSA-N 1 0 376.424 1.284 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CC[C@]2(C1)CCC[N@H+](Cc1ccc(-c3nn[nH]n3)cc1)C2 ZINC001573565997 947019091 /nfs/dbraw/zinc/01/90/91/947019091.db2.gz YTRWOGAACSXMHY-MGPUTAFESA-N 1 0 379.468 1.841 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC[C@@]2(CC[N@H+](Cc3ccccc3-c3nn[nH]n3)C2)C1 ZINC001573566350 947023496 /nfs/dbraw/zinc/02/34/96/947023496.db2.gz BLSKKVXWDSUFLZ-QRWLVFNGSA-N 1 0 379.468 1.841 20 30 GDEDRO C[C@H](C#N)C(=O)N1CC[C@@]2(C1)CCC[N@H+](Cc1cccc(-c3nn[nH]n3)c1)C2 ZINC001573566710 947030431 /nfs/dbraw/zinc/03/04/31/947030431.db2.gz FWDAVCUJNSYEBK-QRWLVFNGSA-N 1 0 379.468 1.841 20 30 GDEDRO C=C(Cl)C[N@@H+]1CC[C@]2(C1)CCCN(C(=O)c1cc(-c3nn[nH]n3)c[nH]1)C2 ZINC001573295888 947031206 /nfs/dbraw/zinc/03/12/06/947031206.db2.gz WCPUSTMYFNPWAH-KRWDZBQOSA-N 1 0 375.864 1.875 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@H](C[NH2+]Cc1cc(-c2nn[nH]n2)ccc1F)C1CCCC1 ZINC001573573474 947121123 /nfs/dbraw/zinc/12/11/23/947121123.db2.gz NRCVKITWLKEUAY-SJKOYZFVSA-N 1 0 385.447 1.930 20 30 GDEDRO C[C@H](C#N)C(=O)NC[C@@H]1C[N@H+](Cc2cccc(-c3nn[nH]n3)c2)CCC1(F)F ZINC001573582564 947193611 /nfs/dbraw/zinc/19/36/11/947193611.db2.gz FJVUZHDUCKMCRR-IUODEOHRSA-N 1 0 389.410 1.600 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N1CCC[C@H]([N@H+](C)Cc2ccccc2-c2nn[nH]n2)C1 ZINC001573309995 947212720 /nfs/dbraw/zinc/21/27/20/947212720.db2.gz QUSPIRXGOPGPIG-OXJNMPFZSA-N 1 0 384.484 1.617 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N1CCC[C@H](CCNc2cc[nH+]cc2-c2nn[nH]n2)C1 ZINC001573310155 947218801 /nfs/dbraw/zinc/21/88/01/947218801.db2.gz UGZUQIQKMXZGQS-KUHUBIRLSA-N 1 0 385.472 1.051 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N1CC[C@H]([N@H+](C)Cc2ccc(-c3nn[nH]n3)c(F)c2)C1 ZINC001573310353 947220323 /nfs/dbraw/zinc/22/03/23/947220323.db2.gz WWIYQXWCFYTKEP-LIRRHRJNSA-N 1 0 388.447 1.366 20 30 GDEDRO C[C@H](C#N)C(=O)NCc1ccc([C@H](C)Nc2cc[nH+]cc2-c2nn[nH]n2)cc1 ZINC001573585510 947259735 /nfs/dbraw/zinc/25/97/35/947259735.db2.gz RFZUYLNBINJEPI-OLZOCXBDSA-N 1 0 376.424 1.633 20 30 GDEDRO C[C@@H](C#N)C(=O)NCc1ccc(C[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)cc1 ZINC001573585529 947259811 /nfs/dbraw/zinc/25/98/11/947259811.db2.gz RQYHGJAKTDENAK-AWEZNQCLSA-N 1 0 375.436 1.932 20 30 GDEDRO C=CCC1(C(=O)NC[C@@H](O)CNc2cc[nH+]cc2-c2nn[nH]n2)CCCCC1 ZINC001573325809 947362676 /nfs/dbraw/zinc/36/26/76/947362676.db2.gz HBGQVDQSGSTCFA-AWEZNQCLSA-N 1 0 385.472 1.099 20 30 GDEDRO C=CCCOCC(=O)N1C[C@@H]([NH2+]Cc2cc(F)ccc2-c2nn[nH]n2)C[C@@H]1C ZINC001573335740 947487653 /nfs/dbraw/zinc/48/76/53/947487653.db2.gz CTSBPCQKMBCBCK-BBRMVZONSA-N 1 0 388.447 1.678 20 30 GDEDRO C=CCCOCC(=O)N(C)[C@H]1CC[N@H+](Cc2cc(F)ccc2-c2nn[nH]n2)C1 ZINC001573335888 947492760 /nfs/dbraw/zinc/49/27/60/947492760.db2.gz FUIFBIHHNQMAKX-INIZCTEOSA-N 1 0 388.447 1.631 20 30 GDEDRO C=CCCO[C@@H](C)C(=O)N(C)C[C@H]1CC[N@@H+]1Cc1ccc(-c2nn[nH]n2)cc1 ZINC001573336849 947512094 /nfs/dbraw/zinc/51/20/94/947512094.db2.gz RXQWJXNMWZIONT-MAUKXSAKSA-N 1 0 384.484 1.881 20 30 GDEDRO C=CCOCC(=O)N1CCC2(C[NH+](Cc3ccccc3-c3nn[nH]n3)C2)CC1 ZINC001573342777 947543849 /nfs/dbraw/zinc/54/38/49/947543849.db2.gz DCGUYXSOVDUJTQ-UHFFFAOYSA-N 1 0 382.468 1.494 20 30 GDEDRO C=CCOCC(=O)N1CCC[C@@H]([C@@H](C)[NH2+]Cc2cccc(-c3nn[nH]n3)c2)C1 ZINC001573344163 947569050 /nfs/dbraw/zinc/56/90/50/947569050.db2.gz XRNSTVMOPDLQGP-CRAIPNDOSA-N 1 0 384.484 1.786 20 30 GDEDRO C[C@@H](CNC(=O)CSCC#N)[N@H+](C)Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001574937327 949224826 /nfs/dbraw/zinc/22/48/26/949224826.db2.gz OHZUSXBAVKPCGF-NSHDSACASA-N 1 0 377.449 1.199 20 30 GDEDRO C[C@@H](CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1)[N@H+](C)Cc1ccc(F)c(C#N)c1 ZINC001574976421 950072613 /nfs/dbraw/zinc/07/26/13/950072613.db2.gz SEZTZIQSFLNNKL-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO N#Cc1c[nH]c(C(=O)N[C@H]2CCC[N@H+](Cc3ccccc3-c3nn[nH]n3)C2)c1 ZINC001571120641 952505111 /nfs/dbraw/zinc/50/51/11/952505111.db2.gz OHPKQKMWNUWPCZ-HNNXBMFYSA-N 1 0 376.424 1.461 20 30 GDEDRO CN(C[C@H]1CCN(C(=O)c2ccc(C#N)[nH]2)C1)c1cc[nH+]cc1-c1nn[nH]n1 ZINC001571124871 952545355 /nfs/dbraw/zinc/54/53/55/952545355.db2.gz WZFTXYMTFZPYGX-GFCCVEGCSA-N 1 0 377.412 1.060 20 30 GDEDRO CC1(NC(=O)c2ccc(C#N)[nH]2)CCN(c2cc[nH+]cc2-c2nn[nH]n2)CC1 ZINC001571124810 952545706 /nfs/dbraw/zinc/54/57/06/952545706.db2.gz VERGEQLRZZFPQM-UHFFFAOYSA-N 1 0 377.412 1.250 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC[C@@H]2[C@H]1CC[N@@H+]2Cc1ccc(-c2nn[nH]n2)c(F)c1 ZINC001571229468 953170012 /nfs/dbraw/zinc/17/00/12/953170012.db2.gz FWBLVWUKMDHRQW-CSMYWGQOSA-N 1 0 383.431 1.731 20 30 GDEDRO C[C@H](C#N)C(=O)N1CC2(C1)CC[NH+](Cc1cc(-c3nn[nH]n3)ccc1F)CC2 ZINC001571229866 953173073 /nfs/dbraw/zinc/17/30/73/953173073.db2.gz PTSFBMOTNNVDDV-CYBMUJFWSA-N 1 0 383.431 1.590 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)CC1 ZINC000171716547 530601725 /nfs/dbraw/zinc/60/17/25/530601725.db2.gz IMBMIOXHRUPARV-OAHLLOKOSA-N 1 0 383.539 1.668 20 30 GDEDRO Cc1ccc(NC(=O)C(=O)N(CCC#N)CCC[NH+](C)C)c(Br)n1 ZINC000122177925 530967167 /nfs/dbraw/zinc/96/71/67/530967167.db2.gz ZXTWFTQWEDTKOD-UHFFFAOYSA-N 1 0 396.289 1.785 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CNC(=O)CC[NH3+])cc1Cl ZINC000194768722 531009816 /nfs/dbraw/zinc/00/98/16/531009816.db2.gz ALJCZCMPAYYTSI-ZDUSSCGKSA-N 1 0 384.889 1.220 20 30 GDEDRO C[NH+]=C(NCc1cc(F)cc(Br)c1)NC[C@H](O)c1cnn(C)c1 ZINC000262444593 531120892 /nfs/dbraw/zinc/12/08/92/531120892.db2.gz TYXQBJWUEPOTRK-AWEZNQCLSA-N 1 0 384.253 1.720 20 30 GDEDRO CNS(=O)(=O)[C@@H]1CC[N@H+](CCC(=O)Nc2sc3c(c2C#N)CCC3)C1 ZINC000155844882 531202888 /nfs/dbraw/zinc/20/28/88/531202888.db2.gz WRTQBZZOAYGRSA-LLVKDONJSA-N 1 0 382.511 1.061 20 30 GDEDRO CC[NH+](CC)CCN(Cc1cccs1)S(=O)(=O)N1CCO[C@H](C#N)C1 ZINC000409556197 531257364 /nfs/dbraw/zinc/25/73/64/531257364.db2.gz NLEKYAKAPPSYFM-OAHLLOKOSA-N 1 0 386.543 1.361 20 30 GDEDRO C=CCNC(=O)c1cccc(S(=O)(=O)NC[C@]2([NH+](C)C)CCSC2)c1 ZINC000481391831 531385621 /nfs/dbraw/zinc/38/56/21/531385621.db2.gz JVSIBPFBMIUDEA-QGZVFWFLSA-N 1 0 383.539 1.318 20 30 GDEDRO N#Cc1c(Br)cccc1OCC(=O)N[C@H](CO)C[NH+]1CCCCC1 ZINC000413799353 531418432 /nfs/dbraw/zinc/41/84/32/531418432.db2.gz NYERKFCJMCYXOL-ZDUSSCGKSA-N 1 0 396.285 1.663 20 30 GDEDRO COCC[N@@H+]1CC[C@@H](NC(=O)COc2cccc(Br)c2C#N)C1 ZINC000449850188 531479375 /nfs/dbraw/zinc/47/93/75/531479375.db2.gz QNJJRJQWTPTQPY-GFCCVEGCSA-N 1 0 382.258 1.536 20 30 GDEDRO CC[NH+]1CCN(CCNC(=O)COc2ccc(C#N)c(Br)c2)CC1 ZINC000449882440 531480902 /nfs/dbraw/zinc/48/09/02/531480902.db2.gz WGGNWGTXIHWBEV-UHFFFAOYSA-N 1 0 395.301 1.453 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N[C@@H](CC[NH3+])C(F)F)ccc1Br ZINC000415784110 531530483 /nfs/dbraw/zinc/53/04/83/531530483.db2.gz HCRZXTBOMVIUGN-JTQLQIEISA-N 1 0 375.173 1.358 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)N1CC[C@@H]2C[NH2+]C[C@@H]21 ZINC000415818428 531536339 /nfs/dbraw/zinc/53/63/39/531536339.db2.gz UBBLTRGZKPPRHN-RISCZKNCSA-N 1 0 394.269 1.773 20 30 GDEDRO C[C@@H](CNS(=O)(=O)c1cc(Br)c(C#N)cc1F)C[NH+](C)C ZINC000451572514 531640190 /nfs/dbraw/zinc/64/01/90/531640190.db2.gz GWWALCHVOYKSBA-VIFPVBQESA-N 1 0 378.267 1.936 20 30 GDEDRO N#Cc1cccc(NC(=O)C(=O)N[C@@H]2CC[N@H+](CC3CC3)C2)c1Br ZINC000591413419 531721621 /nfs/dbraw/zinc/72/16/21/531721621.db2.gz ALDMWSXWCLPXKR-CYBMUJFWSA-N 1 0 391.269 1.860 20 30 GDEDRO C[C@H]1[C@@H](NC(=O)C(=O)Nc2cccc(C#N)c2Br)CCC[N@@H+]1C ZINC000419679887 531954063 /nfs/dbraw/zinc/95/40/63/531954063.db2.gz QEYNFXUEJDCYSD-JQWIXIFHSA-N 1 0 379.258 1.858 20 30 GDEDRO C[NH+](C)C[C@H]1CCN(C(=O)C(=O)Nc2cccc(C#N)c2Br)C1 ZINC000419691349 531955888 /nfs/dbraw/zinc/95/58/88/531955888.db2.gz FQLBETITOZHEJK-LLVKDONJSA-N 1 0 379.258 1.669 20 30 GDEDRO C[NH+](C)[C@@H]1[C@H]2CN(C(=O)C3CN(c4ccc(Br)cc4C#N)C3)C[C@H]21 ZINC000599992191 532039768 /nfs/dbraw/zinc/03/97/68/532039768.db2.gz SOOJZVGNEISDDR-QLPKVWCKSA-N 1 0 389.297 1.775 20 30 GDEDRO CCC[NH+]1CCC(N(C)C(=O)NCCS(=O)(=O)N2CCSCC2)CC1 ZINC000328637603 532089394 /nfs/dbraw/zinc/08/93/94/532089394.db2.gz AXSSTLFJFWZWBW-UHFFFAOYSA-N 1 0 392.591 1.085 20 30 GDEDRO C=CCNC(=O)NC(=O)[C@@H](C)[NH+]1CCC(n2cc(Br)cn2)CC1 ZINC000374009335 532107153 /nfs/dbraw/zinc/10/71/53/532107153.db2.gz AXBHYYLJVQUJHJ-LLVKDONJSA-N 1 0 384.278 1.683 20 30 GDEDRO C=CCS(=O)(=O)CC[NH2+][C@H](C)c1ccc(S(=O)(=O)N(CC)CC)cc1 ZINC000272818188 532116099 /nfs/dbraw/zinc/11/60/99/532116099.db2.gz FHSOPZWWODKILN-OAHLLOKOSA-N 1 0 388.555 1.969 20 30 GDEDRO N#Cc1ccccc1CN1CC[N@H+](Cc2ccccc2-c2nn[nH]n2)C[C@H](O)C1 ZINC000826387253 607958845 /nfs/dbraw/zinc/95/88/45/607958845.db2.gz MIGNPCCKSOFXRU-LJQANCHMSA-N 1 0 389.463 1.417 20 30 GDEDRO N#Cc1cccc(C2([NH2+]C[C@@H](O)COc3ccc(-c4nn[nH]n4)cc3)CC2)c1 ZINC000826386524 608532526 /nfs/dbraw/zinc/53/25/26/608532526.db2.gz IKGGUBMDABGWAZ-QGZVFWFLSA-N 1 0 376.420 1.757 20 30 GDEDRO C[NH+](C)CCOc1cc(C(=O)Nc2ccc(-c3nn[nH]n3)c(C#N)c2)ccn1 ZINC000825870656 609383603 /nfs/dbraw/zinc/38/36/03/609383603.db2.gz XCTHASSRBBDTDV-UHFFFAOYSA-N 1 0 378.396 1.326 20 30 GDEDRO C[NH+]=C(NCc1ccc(Br)c(F)c1)NC[C@H](O)c1cnn(C)c1 ZINC000262382043 645129358 /nfs/dbraw/zinc/12/93/58/645129358.db2.gz LRGOBYTXWZVFAG-AWEZNQCLSA-N 1 0 384.253 1.720 20 30 GDEDRO CC(C)[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N1CCSC2(CCOCC2)C1 ZINC000262410711 645130361 /nfs/dbraw/zinc/13/03/61/645130361.db2.gz PHNBCZRPTRZEAV-HNNXBMFYSA-N 1 0 389.587 1.373 20 30 GDEDRO CS(=O)(=O)CC1(CNC(=[NH2+])N2CCN(c3ccc(Cl)cc3)CC2)CC1 ZINC000262431409 645131070 /nfs/dbraw/zinc/13/10/70/645131070.db2.gz FDJNCKNHDUNEKX-UHFFFAOYSA-N 1 0 384.933 1.602 20 30 GDEDRO C[NH+]=C(NC[C@@H]1COCCO1)N[C@@H]1CCN(c2ccccc2Br)C1 ZINC000262752050 645137207 /nfs/dbraw/zinc/13/72/07/645137207.db2.gz GXEXJTPFFRJIEX-ZIAGYGMSSA-N 1 0 397.317 1.608 20 30 GDEDRO C[NH+]=C(NCc1nncn1C)N[C@@H]1CCN(c2ccccc2Br)C1 ZINC000262848329 645141269 /nfs/dbraw/zinc/14/12/69/645141269.db2.gz YXLFYPNUSMLTCK-GFCCVEGCSA-N 1 0 392.305 1.522 20 30 GDEDRO [NH2+]=C(NCc1c(Br)cncc1Br)N1CCOCC1 ZINC000263163168 645148333 /nfs/dbraw/zinc/14/83/33/645148333.db2.gz QVXCQIAWSJVXAC-UHFFFAOYSA-N 1 0 378.068 1.754 20 30 GDEDRO Cn1cc(I)c(CNC(=[NH2+])NCCc2cccs2)n1 ZINC000263172599 645148346 /nfs/dbraw/zinc/14/83/46/645148346.db2.gz SGHCBWGDOYEEOL-UHFFFAOYSA-N 1 0 389.266 1.733 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)c1cccnc1-n1cc(Br)cn1 ZINC000295396987 645210210 /nfs/dbraw/zinc/21/02/10/645210210.db2.gz GOLRIQPBTAMGDX-UHFFFAOYSA-N 1 0 376.258 1.715 20 30 GDEDRO C[NH+]1CCC(O)(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)CC1 ZINC000443232650 647191295 /nfs/dbraw/zinc/19/12/95/647191295.db2.gz FADWPSXOTUDWQF-UHFFFAOYSA-N 1 0 377.388 1.312 20 30 GDEDRO Cc1cc(Br)ccc1NC(=O)CC[NH2+]C[C@@H](O)CN(C)CCC#N ZINC000516175136 648516197 /nfs/dbraw/zinc/51/61/97/648516197.db2.gz FPHXENRTPQKODW-OAHLLOKOSA-N 1 0 397.317 1.882 20 30 GDEDRO COC(=O)c1cc(C#N)ccc1S(=O)(=O)N1C[C@@H]([NH+](C)C)[C@@H](SC)C1 ZINC000593571551 652217838 /nfs/dbraw/zinc/21/78/38/652217838.db2.gz UTYKFWXUIYTWOH-KGLIPLIRSA-N 1 0 383.495 1.011 20 30 GDEDRO CN1CC[C@H]([NH+]2CCC(Nc3ncc(Br)cc3C#N)CC2)C1=O ZINC000601178649 652564830 /nfs/dbraw/zinc/56/48/30/652564830.db2.gz WKMHCVQYLNQZFO-AWEZNQCLSA-N 1 0 378.274 1.823 20 30 GDEDRO C=CC[C@]1(C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)CCC[NH2+]1 ZINC000662493020 654297083 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GDEDRO C=C(Br)CNC(=O)C(=O)N[C@@H]1C[C@@H](C)[N@@H+](Cc2ccccc2)C1 ZINC000807749147 655089114 /nfs/dbraw/zinc/08/91/14/655089114.db2.gz QYGXZHDHFUOPPH-UKRRQHHQSA-N 1 0 380.286 1.790 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)N[C@@H]1CC[N@@H+]([C@H](C)c2ccccc2)C1 ZINC000793931420 655127593 /nfs/dbraw/zinc/12/75/93/655127593.db2.gz OVRWYNMLAKLQBK-UKRRQHHQSA-N 1 0 380.286 1.963 20 30 GDEDRO Cn1nnc(Br)c1C(=O)N(CC[NH+](C)C)Cc1ccc(C#N)cc1 ZINC000811878283 655206066 /nfs/dbraw/zinc/20/60/66/655206066.db2.gz HJALJUVBEKCHQB-UHFFFAOYSA-N 1 0 391.273 1.653 20 30 GDEDRO C#CC[N@@H+](C)CCCNS(=O)(=O)c1ccc(Br)c(OC)c1 ZINC000815082589 655286304 /nfs/dbraw/zinc/28/63/04/655286304.db2.gz AJULYJQPJIAVOB-UHFFFAOYSA-N 1 0 375.288 1.691 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)C(=O)Nc1cc(Br)cc([N+](=O)[O-])c1 ZINC000815860300 655306545 /nfs/dbraw/zinc/30/65/45/655306545.db2.gz FYYRMLHNZMPBLS-UHFFFAOYSA-N 1 0 397.229 1.367 20 30 GDEDRO CCOC(=O)c1c(NC(=O)N[C@@H]2C[NH2+]C[C@@H]2C#N)sc2c1CCSC2 ZINC000841161082 655311156 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C#C[C@@H](NC(=O)NCC1(O)CC[NH+](C)CC1)c1ccc(Br)cc1 ZINC000820617430 655413070 /nfs/dbraw/zinc/41/30/70/655413070.db2.gz RIYXVJPDAFJRCY-OAHLLOKOSA-N 1 0 380.286 1.879 20 30 GDEDRO C=CCN1C(=S)N=NC1c1sc(NC(=O)[C@@H](N)CC[NH+](C)C)nc1C ZINC000846669610 655458646 /nfs/dbraw/zinc/45/86/46/655458646.db2.gz PWWCBAOSXVPRNS-JTQLQIEISA-N 1 0 381.531 1.402 20 30 GDEDRO C[NH+]1CCC(C#N)(NC(=O)c2cc(Br)c3ncc(C=O)n3c2)CC1 ZINC000859256990 655772166 /nfs/dbraw/zinc/77/21/66/655772166.db2.gz PPIDTSXHUVRSIQ-UHFFFAOYSA-N 1 0 390.241 1.627 20 30 GDEDRO C[NH+]1CCN(C2CCN(S(=O)(=O)c3cc(C#N)ccc3Cl)CC2)CC1 ZINC000867816944 656121126 /nfs/dbraw/zinc/12/11/26/656121126.db2.gz QBIVGPJIHCYXDU-UHFFFAOYSA-N 1 0 382.917 1.612 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)NCC[NH+](C(C)C)C(C)C)s1 ZINC000873844884 656421893 /nfs/dbraw/zinc/42/18/93/656421893.db2.gz UYYZGNNYBURNGU-UHFFFAOYSA-N 1 0 387.571 1.990 20 30 GDEDRO C#CCN(C(=O)NCc1ccc(S(=O)(=O)CC)s1)C1CC[NH+](C)CC1 ZINC000922262270 656464831 /nfs/dbraw/zinc/46/48/31/656464831.db2.gz GTNAVWJSUBPRKC-UHFFFAOYSA-N 1 0 383.539 1.781 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)NC[C@@H](CC(C)C)[NH+](C)C)s1 ZINC000874466149 656473127 /nfs/dbraw/zinc/47/31/27/656473127.db2.gz FQCGGAHTNOPXLU-CQSZACIVSA-N 1 0 387.571 1.847 20 30 GDEDRO C=C(Cl)C[C@H]([NH3+])C(=O)NCC(=O)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000876746952 656627575 /nfs/dbraw/zinc/62/75/75/656627575.db2.gz YIXZBRTYSIEKGJ-HNNXBMFYSA-N 1 0 385.295 1.575 20 30 GDEDRO C=C(Cl)C[C@H]([NH3+])C(=O)N1CCN(Cc2noc(-c3cccs3)n2)CC1 ZINC000876879344 656636531 /nfs/dbraw/zinc/63/65/31/656636531.db2.gz KCTDPLZKFYPPKG-LBPRGKRZSA-N 1 0 381.889 1.912 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCC[C@H]3C[NH2+]CC[C@@H]32)s1 ZINC000877265659 656662461 /nfs/dbraw/zinc/66/24/61/656662461.db2.gz MCCXJWXCRSQVQK-ZFWWWQNUSA-N 1 0 383.539 1.355 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)c2cccnc2-n2cc(Br)cn2)CC1 ZINC000928651548 656920506 /nfs/dbraw/zinc/92/05/06/656920506.db2.gz VVGOFYYFCBSDIH-UHFFFAOYSA-N 1 0 388.269 1.857 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)Nc1cc(Br)cnc1-n1cccn1 ZINC000930807199 657051065 /nfs/dbraw/zinc/05/10/65/657051065.db2.gz LTFBVCKZYJFTTG-UHFFFAOYSA-N 1 0 377.246 1.716 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)Nc1cc(N2CCOCC2)ccc1Br ZINC000931662245 657118769 /nfs/dbraw/zinc/11/87/69/657118769.db2.gz XJBQGIGFKGQIKF-UHFFFAOYSA-N 1 0 395.301 1.972 20 30 GDEDRO NC(=O)NC(=O)CC[NH+]1C[C@@H]2[C@@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F ZINC000932941755 657232192 /nfs/dbraw/zinc/23/21/92/657232192.db2.gz ANDXRGVYGLBAOA-PHDIDXHHSA-N 1 0 383.239 1.674 20 30 GDEDRO CC[C@@H]1[C@@H](C(=O)N[C@@H]2CN(c3snc(Cl)c3C#N)C[C@@H]2O)CC[N@@H+]1C ZINC001044665987 657762087 /nfs/dbraw/zinc/76/20/87/657762087.db2.gz HGULVMKLDOWTKN-SQNXGDPESA-N 1 0 383.905 1.064 20 30 GDEDRO CN1CCN(C(=O)COc2ccc(C#N)c(Br)c2)CC[N@H+](C)CC1 ZINC000888982189 657963940 /nfs/dbraw/zinc/96/39/40/657963940.db2.gz IDKWBLDUPOAFOJ-UHFFFAOYSA-N 1 0 395.301 1.405 20 30 GDEDRO C#CCC[NH+]1CCC(NC(=O)c2c(C)[nH]nc2I)CC1 ZINC000896521047 658783281 /nfs/dbraw/zinc/78/32/81/658783281.db2.gz OHMAXPBIPAIANN-UHFFFAOYSA-N 1 0 386.237 1.540 20 30 GDEDRO CSCCC[NH+]=C(NCCS(=O)(=O)N1CCSCC1)NC(C)(C)C ZINC000912508189 660040270 /nfs/dbraw/zinc/04/02/70/660040270.db2.gz JBTIJBJMHLTDFS-UHFFFAOYSA-N 1 0 396.648 1.452 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)c1cc(I)c(F)cc1F ZINC000913519988 660084932 /nfs/dbraw/zinc/08/49/32/660084932.db2.gz XPDURKSSOMAWMB-UHFFFAOYSA-N 1 0 378.160 1.864 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)[C@H]1CCN(c2cccc(Br)c2)C1=O ZINC000913517160 660084952 /nfs/dbraw/zinc/08/49/52/660084952.db2.gz VGVDZJHWVZPMDL-OAHLLOKOSA-N 1 0 378.270 1.483 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)[C@H]1CCC(=O)N1Cc1ccc(Br)cc1 ZINC000913521581 660085143 /nfs/dbraw/zinc/08/51/43/660085143.db2.gz FKVMPYHWTIMPDC-MRXNPFEDSA-N 1 0 392.297 1.621 20 30 GDEDRO CC(C)[N@H+](C)Cc1cc(=O)n2c(n1)CN(c1cnc(C#N)c(C#N)n1)CCC2 ZINC001164812207 720237904 /nfs/dbraw/zinc/23/79/04/720237904.db2.gz DFPGKCRQHXPGQS-UHFFFAOYSA-N 1 0 378.440 1.027 20 30 GDEDRO C[NH+]1CCC(CN2C(=O)CC[C@H]3[C@@H]2CCN3c2nc(Cl)cnc2C#N)CC1 ZINC001164818657 720303305 /nfs/dbraw/zinc/30/33/05/720303305.db2.gz AYTGIUOBIFJHKV-HOTGVXAUSA-N 1 0 388.903 1.913 20 30 GDEDRO N#Cc1ncc(Cl)nc1N1CC[C@@H]2[C@H](C[C@@H](Cn3cncn3)[N@@H+]2CC2CC2)C1 ZINC001164742835 720817895 /nfs/dbraw/zinc/81/78/95/720817895.db2.gz RABNUMQTACIUMD-HLLBOEOZSA-N 1 0 398.902 1.973 20 30 GDEDRO N#Cc1cc2c(nc1N1CC[N@@H+]3C[C@@H](OCc4cccnc4)C[C@@H]3C1)CCOC2 ZINC001164875285 721171094 /nfs/dbraw/zinc/17/10/94/721171094.db2.gz KTDXGVFOHQGTDF-UXHICEINSA-N 1 0 391.475 1.901 20 30 GDEDRO CCc1nc(C#N)c(C#N)nc1N1C[C@@H]2CC[N@H+](Cc3cnn(C)c3)C[C@@H]2C1 ZINC001164764660 721235360 /nfs/dbraw/zinc/23/53/60/721235360.db2.gz PJEMMNBOXMAPMZ-JKSUJKDBSA-N 1 0 376.468 1.474 20 30 GDEDRO CN(C)C(=O)C[N@@H+]1CCOCC2(CCN(c3nnc(Cl)cc3C#N)CC2)C1 ZINC001164870308 721266391 /nfs/dbraw/zinc/26/63/91/721266391.db2.gz VNVBYAYZIMJJPZ-UHFFFAOYSA-N 1 0 392.891 1.009 20 30 GDEDRO CN(C)C(=O)C[NH+]1CCC2(CCCN2c2nc(C#N)c(C#N)nc2Cl)CC1 ZINC001165011129 721737348 /nfs/dbraw/zinc/73/73/48/721737348.db2.gz MMISJFXUDLQMTK-UHFFFAOYSA-N 1 0 387.875 1.396 20 30 GDEDRO N#Cc1ccccc1C[NH2+]C[C@@H]1CCCCN1C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001571299835 946265529 /nfs/dbraw/zinc/26/55/29/946265529.db2.gz WFADUFDYPYUYBQ-KRWDZBQOSA-N 1 0 390.451 1.851 20 30 GDEDRO C#CCN(C(=O)C=C1CCC1)C1CCN(c2cc[nH+]cc2-c2nn[nH]n2)CC1 ZINC001573281928 946681653 /nfs/dbraw/zinc/68/16/53/946681653.db2.gz CTOGDCJDKPOUPY-UHFFFAOYSA-N 1 0 377.452 1.803 20 30 GDEDRO C#CCCCC(=O)N1CCC[C@@]2(CCN(c3cc[nH+]cc3-c3nn[nH]n3)C2)C1 ZINC001573284696 946755445 /nfs/dbraw/zinc/75/54/45/946755445.db2.gz JMFJDBSRVSWRCN-FQEVSTJZSA-N 1 0 379.468 1.884 20 30 GDEDRO C#CCOCCC(=O)N1CCCC[C@@H]1C[NH2+]Cc1ccccc1-c1nn[nH]n1 ZINC001573286697 946818297 /nfs/dbraw/zinc/81/82/97/946818297.db2.gz HSRVWCWFORDSDG-QGZVFWFLSA-N 1 0 382.468 1.377 20 30 GDEDRO C#Cc1ccc(C(=O)N2CC[C@@H]([NH2+]Cc3ccc(-c4nn[nH]n4)c(F)c3)C2)nc1 ZINC001573287775 946848082 /nfs/dbraw/zinc/84/80/82/946848082.db2.gz KWZATOCNABJDQY-OAHLLOKOSA-N 1 0 391.410 1.386 20 30 GDEDRO C#Cc1ccc(C(=O)N[C@@H](C[NH2+]Cc2ccccc2-c2nn[nH]n2)C2CC2)nc1 ZINC001573288996 946881605 /nfs/dbraw/zinc/88/16/05/946881605.db2.gz WHPHOKKARVVUDR-IBGZPJMESA-N 1 0 387.447 1.541 20 30 GDEDRO C#Cc1ccc(C(=O)N2CC[C@@H](Nc3cc(C)[nH+]cc3-c3nn[nH]n3)[C@@H]2C)cc1 ZINC001573289265 946882456 /nfs/dbraw/zinc/88/24/56/946882456.db2.gz XURVMOLHPATFDZ-KBXCAEBGSA-N 1 0 387.447 1.688 20 30 GDEDRO C#Cc1cncc(C(=O)N2C[C@H]([NH2+]Cc3cccc(-c4nn[nH]n4)c3)[C@@H](C)C2)c1 ZINC001573290558 946907134 /nfs/dbraw/zinc/90/71/34/946907134.db2.gz LMAOFHBBPZPLLJ-LIRRHRJNSA-N 1 0 387.447 1.493 20 30 GDEDRO C#Cc1ccc(C(=O)N[C@H]2C[C@@H]([NH2+]Cc3ccc(F)c(-c4nn[nH]n4)c3)C2)nc1 ZINC001573291162 946915559 /nfs/dbraw/zinc/91/55/59/946915559.db2.gz XZFCGOWWKCXBTG-GASCZTMLSA-N 1 0 391.410 1.433 20 30 GDEDRO C=C(Br)C[NH2+][C@H](C)C[C@H](C)NC(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001573292128 946928521 /nfs/dbraw/zinc/92/85/21/946928521.db2.gz OWXRPDLVFZFVCI-ZJUUUORDSA-N 1 0 382.266 1.590 20 30 GDEDRO C=C(Br)C[NH2+][C@@H]1C[C@@H](C)N(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1 ZINC001573292276 946930050 /nfs/dbraw/zinc/93/00/50/946930050.db2.gz RNMUPBZDTJVIRZ-MWLCHTKSSA-N 1 0 380.250 1.296 20 30 GDEDRO C=C(Br)C[NH2+]C[C@@H]1CCN(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1 ZINC001573293319 946953881 /nfs/dbraw/zinc/95/38/81/946953881.db2.gz SKGBHOAOKCFFHC-JTQLQIEISA-N 1 0 380.250 1.155 20 30 GDEDRO C[C@@H]([NH2+]Cc1cc(F)ccc1-c1nn[nH]n1)C1CCN(C(=O)[C@@H](C)C#N)CC1 ZINC001573564139 946989701 /nfs/dbraw/zinc/98/97/01/946989701.db2.gz GNADRPGJZUCSML-QWHCGFSZSA-N 1 0 385.447 1.882 20 30 GDEDRO C[C@H](C#N)C(=O)N1CC[C@@]2(CC[N@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C2)C1 ZINC001573566728 947030221 /nfs/dbraw/zinc/03/02/21/947030221.db2.gz GFCMYFVBVBEAIZ-BFUOFWGJSA-N 1 0 383.431 1.590 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC[C@H]2[C@@H]1CC[N@@H+]2Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001573567219 947039534 /nfs/dbraw/zinc/03/95/34/947039534.db2.gz KGUBODATDHDPLK-DQYPLSBCSA-N 1 0 383.431 1.731 20 30 GDEDRO C[C@@H](C#N)C(=O)N[C@@H]1CC[N@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)CC1(C)C ZINC001573575343 947137465 /nfs/dbraw/zinc/13/74/65/947137465.db2.gz XLJFNCFEOIMAAP-BLLLJJGKSA-N 1 0 385.447 1.882 20 30 GDEDRO C[C@@H](C#N)C(=O)NC1(C2CC[NH+](Cc3cccc(-c4nn[nH]n4)c3)CC2)CC1 ZINC001573575678 947140850 /nfs/dbraw/zinc/14/08/50/947140850.db2.gz ZHSWPWRQGMWXIO-AWEZNQCLSA-N 1 0 379.468 1.887 20 30 GDEDRO C[C@@H](C#N)C(=O)NC[C@H]([NH2+]Cc1ccc(-c2nn[nH]n2)cc1)c1ccccc1 ZINC001573576240 947149779 /nfs/dbraw/zinc/14/97/79/947149779.db2.gz FQIAEUYHGRLUQO-KSSFIOAISA-N 1 0 375.436 1.973 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N1CC[C@@H](C)C[C@H]1C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1 ZINC001573309032 947189299 /nfs/dbraw/zinc/18/92/99/947189299.db2.gz BRJRIPVACTYMDB-YWMUFLPLSA-N 1 0 398.511 1.911 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N1CCC[C@H]([N@H+](C)Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001573309337 947195854 /nfs/dbraw/zinc/19/58/54/947195854.db2.gz HDWAXDKOGVRCDQ-FXAWDEMLSA-N 1 0 384.484 1.617 20 30 GDEDRO C[C@@H](C#N)C(=O)NC[C@@H]1C[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)CCC1(F)F ZINC001573584593 947226537 /nfs/dbraw/zinc/22/65/37/947226537.db2.gz YWLZIBGFFNCDPN-SWLSCSKDSA-N 1 0 389.410 1.600 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@H](C)C1CC[NH+](Cc2ccc(F)c(-c3nn[nH]n3)c2)CC1 ZINC001573585795 947268108 /nfs/dbraw/zinc/26/81/08/947268108.db2.gz WRTJHVIKPXVLNC-CHWSQXEVSA-N 1 0 385.447 1.882 20 30 GDEDRO C=CCCOCC(=O)N1CCC[C@H]([NH2+]Cc2ccc(F)c(-c3nn[nH]n3)c2)C1 ZINC001573336572 947507805 /nfs/dbraw/zinc/50/78/05/947507805.db2.gz PBWFYHYILPCGSN-HNNXBMFYSA-N 1 0 388.447 1.679 20 30 GDEDRO C=CCCO[C@@H](C)C(=O)N[C@@H]1CCC[N@H+](Cc2ccccc2-c2nn[nH]n2)C1 ZINC001573337662 947520514 /nfs/dbraw/zinc/52/05/14/947520514.db2.gz ZYHQFUUXPUXOST-DOTOQJQBSA-N 1 0 384.484 1.929 20 30 GDEDRO C=CCOCC(=O)NC[C@@H]1C[N@@H+](Cc2cc(F)ccc2-c2nn[nH]n2)C[C@H]1C ZINC001573343493 947559226 /nfs/dbraw/zinc/55/92/26/947559226.db2.gz PXOWSJWYGAAMQQ-UKRRQHHQSA-N 1 0 388.447 1.393 20 30 GDEDRO C=CCOCC(=O)N[C@@H]1CC[C@H](C[NH2+]Cc2cc(-c3nn[nH]n3)ccc2F)C1 ZINC001573343559 947560094 /nfs/dbraw/zinc/56/00/94/947560094.db2.gz QEWWLXUSBWGSSA-XJKSGUPXSA-N 1 0 388.447 1.583 20 30 GDEDRO CC(C)(C)[C@@H](CNc1cc[nH+]cc1-c1nn[nH]n1)NC(=O)c1ccc(C#N)[nH]1 ZINC001573819335 949756127 /nfs/dbraw/zinc/75/61/27/949756127.db2.gz TUJQUTCEEMGUQC-OAHLLOKOSA-N 1 0 379.428 1.140 20 30 GDEDRO C[C@H](CN(C)C(=O)c1c[nH]c(C#N)c1)[NH2+]Cc1ccc(-c2nn[nH]n2)c(F)c1 ZINC001574739522 950195045 /nfs/dbraw/zinc/19/50/45/950195045.db2.gz QVYICBJVDPIXEW-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H](CNC(=O)c1cc(C#N)c[nH]1)[N@H+](C)Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001574995367 950504363 /nfs/dbraw/zinc/50/43/63/950504363.db2.gz FGKQQJRSNZMPIB-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H]1[C@H]([NH2+]Cc2ccccc2-c2nn[nH]n2)CCN1C(=O)c1ccc(C#N)[nH]1 ZINC001575915245 950506802 /nfs/dbraw/zinc/50/68/02/950506802.db2.gz WQGJDRKGUUXLFL-BLLLJJGKSA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@H](C[C@H](C)NC(=O)c1ccc(C#N)[nH]1)[NH2+]Cc1ccccc1-c1nn[nH]n1 ZINC001574527573 950895859 /nfs/dbraw/zinc/89/58/59/950895859.db2.gz DNGYDEVJNNQEHM-OLZOCXBDSA-N 1 0 378.440 1.753 20 30 GDEDRO C[C@@H](C[NH2+]Cc1cc(F)ccc1C#N)N(C)C(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001575080717 951714616 /nfs/dbraw/zinc/71/46/16/951714616.db2.gz NEUGMOFWFLKRDH-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H](C[NH2+]Cc1ccc(F)c(C#N)c1)N(C)C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001575104559 951888631 /nfs/dbraw/zinc/88/86/31/951888631.db2.gz DWZOWGQIPDLGPK-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[N@H+](Cc1ccc(C#N)cc1)[C@H]1CCN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001571121364 952519711 /nfs/dbraw/zinc/51/97/11/952519711.db2.gz ZTHFRXBLYXSVTH-INIZCTEOSA-N 1 0 376.424 1.413 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC2(CC[N@H+](Cc3cccc(-c4nn[nH]n4)c3)C2)CC1 ZINC001571151144 952673760 /nfs/dbraw/zinc/67/37/60/952673760.db2.gz MIYGJYQOCVMCOQ-OAHLLOKOSA-N 1 0 379.468 1.841 20 30 GDEDRO N#Cc1ccc(C(=O)NC[C@@H]2CC[N@H+](Cc3ccc(-c4nn[nH]n4)s3)C2)[nH]1 ZINC001571210720 953073702 /nfs/dbraw/zinc/07/37/02/953073702.db2.gz VXFFKUDMZUSNJI-NSHDSACASA-N 1 0 382.453 1.380 20 30 GDEDRO C[NH+]=C(NCCN1CCOCC1)NCc1cc(Br)ccc1OC ZINC000170913516 530591730 /nfs/dbraw/zinc/59/17/30/530591730.db2.gz PYUATIVUYCTXPR-UHFFFAOYSA-N 1 0 385.306 1.455 20 30 GDEDRO CN(CCC#N)c1ccc(C[NH2+]CCS(=O)(=O)N2CCSCC2)cc1 ZINC000107319469 530854196 /nfs/dbraw/zinc/85/41/96/530854196.db2.gz FAOVYAXXZGASEO-UHFFFAOYSA-N 1 0 382.555 1.505 20 30 GDEDRO C[NH+]1CCN(CCNS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)CC1 ZINC000189103256 530907972 /nfs/dbraw/zinc/90/79/72/530907972.db2.gz SOYLBVXLDCADAL-UHFFFAOYSA-N 1 0 376.404 1.103 20 30 GDEDRO C=C(C)C[NH+]1CCC(NC(=O)NCCNS(=O)(=O)c2cccs2)CC1 ZINC000120971073 530948485 /nfs/dbraw/zinc/94/84/85/530948485.db2.gz QMLZOUBJPJGJJG-UHFFFAOYSA-N 1 0 386.543 1.366 20 30 GDEDRO C[NH+](C)CCCN(CCC#N)C(=O)C(=O)Nc1ccc(Br)nc1 ZINC000122164878 530967229 /nfs/dbraw/zinc/96/72/29/530967229.db2.gz 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ZINC000824598223 607815109 /nfs/dbraw/zinc/81/51/09/607815109.db2.gz BYOFWXHOFVVZDX-CYBMUJFWSA-N 1 0 382.449 1.863 20 30 GDEDRO COc1ccc(-c2nn[nH]n2)cc1CON=C(N)c1ccc(C[NH+](C)C)cc1 ZINC000826184585 608153725 /nfs/dbraw/zinc/15/37/25/608153725.db2.gz CIBNNPLDAOIXDU-UHFFFAOYSA-N 1 0 381.440 1.774 20 30 GDEDRO CN(CCC#N)C(=O)CC[NH+]1CCC(Oc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000825914344 608204874 /nfs/dbraw/zinc/20/48/74/608204874.db2.gz AOOSFDXSXRKHPH-UHFFFAOYSA-N 1 0 383.456 1.472 20 30 GDEDRO N#CCNC(=O)C[NH2+]C1(Cc2ccc(F)cc2Br)CCOCC1 ZINC000550138753 650590003 /nfs/dbraw/zinc/59/00/03/650590003.db2.gz CXXBLESTBRGAPQ-UHFFFAOYSA-N 1 0 384.249 1.909 20 30 GDEDRO CC[NH+]=C(NCCNS(=O)(=O)c1cccs1)N1CCSC(C)(C)C1 ZINC000125309861 644713136 /nfs/dbraw/zinc/71/31/36/644713136.db2.gz FAKSINSQESUBTG-UHFFFAOYSA-N 1 0 390.600 1.819 20 30 GDEDRO C[NH+](C)CCCN(CCC#N)C(=O)CN1C(=S)N=NC1c1cccs1 ZINC000129139547 644732934 /nfs/dbraw/zinc/73/29/34/644732934.db2.gz SIENLCNNDZXVRK-UHFFFAOYSA-N 1 0 378.527 1.989 20 30 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20 30 GDEDRO CC(C)[NH+]1CCN(C2CCN(S(=O)(=O)c3ccsc3C#N)CC2)CC1 ZINC000593570692 652217533 /nfs/dbraw/zinc/21/75/33/652217533.db2.gz ICMJNZFACDBNEH-UHFFFAOYSA-N 1 0 382.555 1.799 20 30 GDEDRO N#CCCCC[C@@H]([NH3+])C(=O)N1CCNC(=O)[C@@H]1c1ccc(Br)cc1 ZINC000594444737 652285358 /nfs/dbraw/zinc/28/53/58/652285358.db2.gz CHMBVVVHZXQTAQ-CABCVRRESA-N 1 0 393.285 1.860 20 30 GDEDRO C[NH+]1CCN(Cc2cn(Cc3ccc(C#N)cc3Br)nn2)CC1 ZINC000603242521 652688456 /nfs/dbraw/zinc/68/84/56/652688456.db2.gz ATHUJRSKCSSPFW-UHFFFAOYSA-N 1 0 375.274 1.708 20 30 GDEDRO N#Cc1cc(Br)cnc1N[C@H]1CCC[N@H+](CCN2CCOCC2)C1 ZINC000603423943 652714650 /nfs/dbraw/zinc/71/46/50/652714650.db2.gz RQEIUNWDUNDEIP-INIZCTEOSA-N 1 0 394.317 1.924 20 30 GDEDRO C=CCN(Cc1ccc(Cl)s1)C(=O)C(=O)N1C[C@@H](C[NH3+])[C@H](OCC)C1 ZINC000652726243 653897282 /nfs/dbraw/zinc/89/72/82/653897282.db2.gz NHGLKBUTABNBQF-TZMCWYRMSA-N 1 0 385.917 1.738 20 30 GDEDRO C#CCC[NH+]1CCC(NC(=O)CNC(=O)c2ccc(Br)cc2)CC1 ZINC000771382318 654536777 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COCC[C@H](Cc1cccc(Br)c1)C(=O)N[C@H]1C[NH2+]C[C@H]1C#N ZINC000834491135 655070486 /nfs/dbraw/zinc/07/04/86/655070486.db2.gz ZZGGJULBTFTMHA-FMKPAKJESA-N 1 0 380.286 1.872 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)N[C@H]1CC[N@@H+]([C@H](C)c2ccccc2)C1 ZINC000793931419 655127558 /nfs/dbraw/zinc/12/75/58/655127558.db2.gz OVRWYNMLAKLQBK-HIFRSBDPSA-N 1 0 380.286 1.963 20 30 GDEDRO C#CCC[NH+]1CCC(NC(=O)c2nc3ccc(Br)cn3n2)CC1 ZINC000840921781 655304101 /nfs/dbraw/zinc/30/41/01/655304101.db2.gz AWLXNDQBQPFVRJ-UHFFFAOYSA-N 1 0 376.258 1.709 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)Nc1cc(Br)ccc1-n1cccn1 ZINC000841113698 655309008 /nfs/dbraw/zinc/30/90/08/655309008.db2.gz UWWNPCLBMOEYCH-MFKMUULPSA-N 1 0 375.230 1.868 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@H]1NC(=O)Nc1cnc(Br)c(Br)c1 ZINC000841141171 655309984 /nfs/dbraw/zinc/30/99/84/655309984.db2.gz FHDSXKQYKZZDGN-IMTBSYHQSA-N 1 0 389.051 1.840 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@H]1NC(=O)Nc1ccnn1Cc1ccc(Br)cc1 ZINC000841200020 655313849 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385.555 1.744 20 30 GDEDRO COc1ccc(Br)c(C(=O)NCCCNC2=[NH+]CCCN2C)c1 ZINC000849112340 655517399 /nfs/dbraw/zinc/51/73/99/655517399.db2.gz JQKWHSNBIPBMGQ-UHFFFAOYSA-N 1 0 383.290 1.859 20 30 GDEDRO C=CCCn1cc(C[NH2+]CC2CCN(S(=O)(=O)C(F)(F)F)CC2)nn1 ZINC000850133357 655550527 /nfs/dbraw/zinc/55/05/27/655550527.db2.gz IHXKKVNHWGLHBT-UHFFFAOYSA-N 1 0 381.424 1.505 20 30 GDEDRO O=C(C#CC1CC[NH2+]CC1)NCCCNC(=O)c1cccc(Br)c1 ZINC000852826179 655623711 /nfs/dbraw/zinc/62/37/11/655623711.db2.gz BHJREZSKXKVMBF-UHFFFAOYSA-N 1 0 392.297 1.688 20 30 GDEDRO O=C(C#CC1CC[NH2+]CC1)NCc1nnc(-c2ccc(Br)cc2)[nH]1 ZINC000852831019 655623844 /nfs/dbraw/zinc/62/38/44/655623844.db2.gz NLPQFILHZZUBDS-UHFFFAOYSA-N 1 0 388.269 1.853 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)[C@H](NC(C)=O)c1cccc(Br)c1 ZINC000868581490 656161838 /nfs/dbraw/zinc/16/18/38/656161838.db2.gz GXZCGLXQXXWFRS-MRXNPFEDSA-N 1 0 380.286 1.698 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)c1c(F)ccc(I)c1Cl ZINC000870940007 656256949 /nfs/dbraw/zinc/25/69/49/656256949.db2.gz FBRBXNHJCCPCIH-HZGVNTEJSA-N 1 0 393.587 1.925 20 30 GDEDRO C[N@@H+]1CC[C@H]2CN(C(=O)C(=O)Nc3ccc(C#N)c(Br)c3)CC[C@H]21 ZINC000874175400 656448912 /nfs/dbraw/zinc/44/89/12/656448912.db2.gz ODQWRGGVCDAVPC-SWLSCSKDSA-N 1 0 391.269 1.812 20 30 GDEDRO Cn1ccn2c(CC[NH2+]Cc3cc(C#N)ccc3Br)nnc2c1=O ZINC000922338305 656469010 /nfs/dbraw/zinc/46/90/10/656469010.db2.gz NHAYYWHBGFBQRB-UHFFFAOYSA-N 1 0 387.241 1.394 20 30 GDEDRO C[C@H]1CN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CC[C@@H]1C[NH3+] ZINC000927892972 656851763 /nfs/dbraw/zinc/85/17/63/656851763.db2.gz ULLYREINLMMJSW-WDEREUQCSA-N 1 0 379.258 1.703 20 30 GDEDRO C#CCN(C(=O)C(=O)NCc1ccc(Br)cc1)C1CC[NH+](C)CC1 ZINC000929302151 656959103 /nfs/dbraw/zinc/95/91/03/656959103.db2.gz NAAAGQWPORSSKL-UHFFFAOYSA-N 1 0 392.297 1.621 20 30 GDEDRO COc1ccc(NC(=O)NCC#CC[NH+](C)C)c(I)c1 ZINC000931089146 657070669 /nfs/dbraw/zinc/07/06/69/657070669.db2.gz QPPCSQKWYVKKLN-UHFFFAOYSA-N 1 0 387.221 1.986 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)Nc1cc(N2CCOCC2)c(Br)cn1 ZINC000931699776 657122044 /nfs/dbraw/zinc/12/20/44/657122044.db2.gz HIMIGYGKANFTDL-UHFFFAOYSA-N 1 0 396.289 1.367 20 30 GDEDRO CN1CCN(C(=O)COc2cccc(Br)c2C#N)CC[N@H+](C)CC1 ZINC000888982220 657963650 /nfs/dbraw/zinc/96/36/50/657963650.db2.gz KAXRZVMIAJRCLN-UHFFFAOYSA-N 1 0 395.301 1.405 20 30 GDEDRO N#Cc1cc(Br)ccc1CC(=O)N1CC[C@H]2[C@H]1CCC[N@H+]2CCO ZINC000889747705 658028284 /nfs/dbraw/zinc/02/82/84/658028284.db2.gz BLZLUGUDBAQHFX-DLBZAZTESA-N 1 0 392.297 1.921 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)NCCN2CCC([NH3+])CC2)cc1Br ZINC000903565773 659342935 /nfs/dbraw/zinc/34/29/35/659342935.db2.gz PWLSDIYFWGCHMK-UHFFFAOYSA-N 1 0 387.303 1.022 20 30 GDEDRO C#CCC[NH+]1CCC(NC(=O)c2cn(C)nc2I)CC1 ZINC000906774192 659585037 /nfs/dbraw/zinc/58/50/37/659585037.db2.gz WEKNSMFUDGDNBB-UHFFFAOYSA-N 1 0 386.237 1.242 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)CCOc1ccccc1I ZINC000913521474 660084934 /nfs/dbraw/zinc/08/49/34/660084934.db2.gz AOSCOMKAAAPFSA-UHFFFAOYSA-N 1 0 386.233 1.741 20 30 GDEDRO Cc1cc(C#N)c(N2CCc3c(nnn3C)[C@H]2COCC[NH+]2CCCC2)nc1C ZINC001164719225 720177444 /nfs/dbraw/zinc/17/74/44/720177444.db2.gz VBFNZCYQFWSZTM-LJQANCHMSA-N 1 0 395.511 1.915 20 30 GDEDRO CC(C)[N@H+](C)Cc1cc(=O)n2c(n1)CN(c1ncc([N+](=O)[O-])cc1C#N)CCC2 ZINC001164812917 720220143 /nfs/dbraw/zinc/22/01/43/720220143.db2.gz KJBANJFKOWINSK-UHFFFAOYSA-N 1 0 397.439 1.669 20 30 GDEDRO C[NH+]1CCC(CN2C(=O)CC[C@@H]3[C@@H]2CCN3c2ncnc3[nH]cc(C#N)c32)CC1 ZINC001164817600 720288424 /nfs/dbraw/zinc/28/84/24/720288424.db2.gz DTCQNRIVRCMEDD-SJORKVTESA-N 1 0 393.495 1.741 20 30 GDEDRO COc1ccnc(N2CC[C@H]3[C@@H]2CCC(=O)N3CC2CC[NH+](C)CC2)c1C#N ZINC001164822106 720311360 /nfs/dbraw/zinc/31/13/60/720311360.db2.gz MVGILEDYCNYSNB-ROUUACIJSA-N 1 0 383.496 1.873 20 30 GDEDRO COc1cc(N2CC[C@@H]3[C@@H](C[C@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)ncc1C#N ZINC001164746670 720809726 /nfs/dbraw/zinc/80/97/26/720809726.db2.gz MLGCCUAZWGCFMR-QXAKKESOSA-N 1 0 393.495 1.933 20 30 GDEDRO COc1nc(N2CC[C@@H]3[C@H](C[C@@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)ncc1C#N ZINC001164743783 720818381 /nfs/dbraw/zinc/81/83/81/720818381.db2.gz SINJTNHBLXTTMU-BPQIPLTHSA-N 1 0 394.483 1.328 20 30 GDEDRO N#CCc1cncc(N2CC[C@@H]3[C@@H](C[C@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)n1 ZINC001164744467 720842370 /nfs/dbraw/zinc/84/23/70/720842370.db2.gz KDWLEVANGVXLTP-QXAKKESOSA-N 1 0 378.484 1.514 20 30 GDEDRO C[NH+](C)CCNC(=O)c1noc2c1CN(c1ncnc3ccc(C#N)cc31)CC2 ZINC001164751367 720949031 /nfs/dbraw/zinc/94/90/31/720949031.db2.gz QGOCAZNWZDRTEQ-UHFFFAOYSA-N 1 0 391.435 1.344 20 30 GDEDRO CN1CC[NH+](C[C@H]2CCC[C@@]3(CCN(c4nc(Cl)ncc4C#N)C3)O2)CC1 ZINC001164887900 721394629 /nfs/dbraw/zinc/39/46/29/721394629.db2.gz IUUCANHWFRYODX-APWZRJJASA-N 1 0 390.919 1.767 20 30 GDEDRO C[N@@H+](Cc1ccccc1-c1nn[nH]n1)C[C@H]1CCN(C(=O)c2cc(C#N)c[nH]2)C1 ZINC001571298329 946214788 /nfs/dbraw/zinc/21/47/88/946214788.db2.gz CWNWINXMIXSDAR-CQSZACIVSA-N 1 0 390.451 1.661 20 30 GDEDRO C#CCO[C@H](C)C(=O)N[C@@H]1CCC[N@H+](Cc2ccccc2-c2nn[nH]n2)CC1 ZINC001573286398 946804869 /nfs/dbraw/zinc/80/48/69/946804869.db2.gz ARZUQMJGGKKZTK-NVXWUHKLSA-N 1 0 382.468 1.376 20 30 GDEDRO C#Cc1ccc(C(=O)N2CCCC[C@H]2CNc2cc[nH+]cc2-c2nn[nH]n2)nc1 ZINC001573286702 946817104 /nfs/dbraw/zinc/81/71/04/946817104.db2.gz ADCOQVJBMDVIRF-HNNXBMFYSA-N 1 0 388.435 1.167 20 30 GDEDRO C#Cc1ccc(C(=O)NC[C@@H]([NH2+]Cc2cccc(-c3nn[nH]n3)c2)C2CC2)nc1 ZINC001573288106 946858271 /nfs/dbraw/zinc/85/82/71/946858271.db2.gz NMCDIPQKYNDGJB-LJQANCHMSA-N 1 0 387.447 1.541 20 30 GDEDRO C=C(Br)C[NH2+]C[C@@H]1CCCN1C(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001573292902 946942975 /nfs/dbraw/zinc/94/29/75/946942975.db2.gz GROQNEWFXAVDGT-JTQLQIEISA-N 1 0 380.250 1.298 20 30 GDEDRO C=C(C)C(C)(C)C(=O)N1CCO[C@H]([C@@H](C)Nc2cc[nH+]cc2-c2nn[nH]n2)C1 ZINC001573293110 946949119 /nfs/dbraw/zinc/94/91/19/946949119.db2.gz MDNVTNFDRGJPGY-CJNGLKHVSA-N 1 0 385.472 1.314 20 30 GDEDRO C=C(C)C(C)(C)C(=O)NC[C@H]1COCCN1c1cc(C)[nH+]cc1-c1nn[nH]n1 ZINC001573293259 946953856 /nfs/dbraw/zinc/95/38/56/946953856.db2.gz QBNVHIWJDPQJSR-AWEZNQCLSA-N 1 0 385.472 1.494 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CC2(C1)CCC[N@H+](Cc1ccc(F)c(-c3nn[nH]n3)c1)C2 ZINC001573561422 946962093 /nfs/dbraw/zinc/96/20/93/946962093.db2.gz KPTNYHUHXLOBNR-ZDUSSCGKSA-N 1 0 383.431 1.590 20 30 GDEDRO C[C@H](C#N)C(=O)N1CC[C@@]2(C1)CCC[N@H+](Cc1ccc(-c3nn[nH]n3)cc1)C2 ZINC001573565998 947018916 /nfs/dbraw/zinc/01/89/16/947018916.db2.gz YTRWOGAACSXMHY-QRWLVFNGSA-N 1 0 379.468 1.841 20 30 GDEDRO C=C(Cl)C[NH2+][C@@H]1CCC[C@@H]2CN(C(=O)c3cc(-c4nn[nH]n4)c[nH]3)C[C@@H]21 ZINC001573295900 947031646 /nfs/dbraw/zinc/03/16/46/947031646.db2.gz WGSONNGXJRAGDS-KWCYVHTRSA-N 1 0 375.864 1.778 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCCC[C@@H]1C[N@H+](C)Cc1ccc(-c2nn[nH]n2)c(F)c1 ZINC001573566770 947031868 /nfs/dbraw/zinc/03/18/68/947031868.db2.gz GYCHKXPMCJWRMZ-DZGCQCFKSA-N 1 0 385.447 1.978 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CC[C@@H](C)C[C@H]1C[NH2+]Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001573569664 947076420 /nfs/dbraw/zinc/07/64/20/947076420.db2.gz DKBYGGXXQBNUBZ-WWGRRREGSA-N 1 0 385.447 1.882 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CC[C@@H](C)C[C@H]1C[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001573570158 947084770 /nfs/dbraw/zinc/08/47/70/947084770.db2.gz LGUGXCJNGXDQLT-IPYPFGDCSA-N 1 0 385.447 1.882 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@@]12CCC[C@@H]1[N@H+](Cc1cc(F)ccc1-c1nn[nH]n1)CC2 ZINC001573572653 947114989 /nfs/dbraw/zinc/11/49/89/947114989.db2.gz JEHYYIIEIDOPJW-RNRVQEDPSA-N 1 0 383.431 1.779 20 30 GDEDRO C[C@@H](C#N)C(=O)N[C@@H]1CC12CC[NH+](Cc1cc(-c3nn[nH]n3)ccc1F)CC2 ZINC001573574713 947132645 /nfs/dbraw/zinc/13/26/45/947132645.db2.gz UAHQRDSBNNWZAF-BLLLJJGKSA-N 1 0 383.431 1.636 20 30 GDEDRO C[C@@H](C#N)C(=O)NC[C@@]1(C)CCC[N@H+](Cc2cc(F)ccc2-c2nn[nH]n2)C1 ZINC001573576952 947157558 /nfs/dbraw/zinc/15/75/58/947157558.db2.gz KJZUFIXIZLKLMP-ORAYPTAESA-N 1 0 385.447 1.884 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N1CCC(CCNc2cc[nH+]cc2-c2nn[nH]n2)CC1 ZINC001573309074 947191611 /nfs/dbraw/zinc/19/16/11/947191611.db2.gz CISSAGDZFPYEHK-LJQANCHMSA-N 1 0 385.472 1.051 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N[C@H]1C[N@H+](Cc2ccc(-c3nn[nH]n3)s2)CC1(C)C ZINC001573309295 947196015 /nfs/dbraw/zinc/19/60/15/947196015.db2.gz GNIJFOJFJRALHE-KBXCAEBGSA-N 1 0 390.513 1.582 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N1CC[C@H]([N@H+](C)Cc2ccc(-c3nn[nH]n3)c(F)c2)C1 ZINC001573310349 947221182 /nfs/dbraw/zinc/22/11/82/947221182.db2.gz WWIYQXWCFYTKEP-IFXJQAMLSA-N 1 0 388.447 1.366 20 30 GDEDRO C=CCCO[C@@H](C)C(=O)NC[C@@H]1CC[N@H+](Cc2cccc(-c3nn[nH]n3)c2)C1 ZINC001573336107 947501324 /nfs/dbraw/zinc/50/13/24/947501324.db2.gz INYUUHKERDMSJU-RDJZCZTQSA-N 1 0 384.484 1.786 20 30 GDEDRO C=CCOCC(=O)N1C[C@@H](C[NH2+]Cc2ccc(-c3nn[nH]n3)c(F)c2)[C@H](C)C1 ZINC001573341617 947533657 /nfs/dbraw/zinc/53/36/57/947533657.db2.gz OESJTXJFQQFKFW-UKRRQHHQSA-N 1 0 388.447 1.393 20 30 GDEDRO CC(C)(C)[C@@H](CNc1cc[nH+]cc1-c1nn[nH]n1)NC(=O)c1c[nH]c(C#N)c1 ZINC001573819042 949749876 /nfs/dbraw/zinc/74/98/76/949749876.db2.gz RKCMXTDJWPROME-OAHLLOKOSA-N 1 0 379.428 1.140 20 30 GDEDRO C[C@@H](CN(C)C(=O)c1c[nH]c(-c2nn[nH]n2)c1)[NH2+]Cc1ccc(C#N)cc1F ZINC001574739613 950201358 /nfs/dbraw/zinc/20/13/58/950201358.db2.gz TUYIIUOGBNXNFP-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@H](CN(C)C(=O)c1ccc(C#N)[nH]1)[NH2+]Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001574753905 950549146 /nfs/dbraw/zinc/54/91/46/950549146.db2.gz VKBSAOMEILKBMT-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H](C[C@@H](C)[NH2+]Cc1ccccc1C#N)NC(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001574530742 950996366 /nfs/dbraw/zinc/99/63/66/950996366.db2.gz WMBRIIZVMGOVJQ-CHWSQXEVSA-N 1 0 378.440 1.753 20 30 GDEDRO C[C@H](C[NH2+]Cc1cc(-c2nn[nH]n2)ccc1F)N(C)C(=O)c1c[nH]c(C#N)c1 ZINC001575079457 951693040 /nfs/dbraw/zinc/69/30/40/951693040.db2.gz PTTGKKFORYBMAV-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO CN(C(=O)c1c[nH]c(C#N)c1)[C@H]1CC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001571120671 952507121 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1.983 20 30 GDEDRO Cn1cc(Br)cc(NC(=O)N(CCC#N)CCC[NH+](C)C)c1=O ZINC000120680011 530944337 /nfs/dbraw/zinc/94/43/37/530944337.db2.gz KNOLWSYHKXMFIU-UHFFFAOYSA-N 1 0 384.278 1.847 20 30 GDEDRO C=CCN(CC=C)C(=O)[C@@H](C)[NH2+]C1CCN(S(=O)(=O)C(F)(F)F)CC1 ZINC000126221769 531016546 /nfs/dbraw/zinc/01/65/46/531016546.db2.gz CXHSPTHYWPAICG-GFCCVEGCSA-N 1 0 383.436 1.479 20 30 GDEDRO C[NH+]=C(NC[C@H](O)c1cc(Cl)cc(Cl)c1)NC[C@H]1CN(C)CCO1 ZINC000261971757 531104035 /nfs/dbraw/zinc/10/40/35/531104035.db2.gz QHMZPSSNZLOQJW-GJZGRUSLSA-N 1 0 375.300 1.522 20 30 GDEDRO C[NH+]=C(NCc1ccc(C)cc1SC)NC[C@H]1CCN(S(C)(=O)=O)C1 ZINC000261662436 531095182 /nfs/dbraw/zinc/09/51/82/531095182.db2.gz AVXZXDWQKYRTFV-CQSZACIVSA-N 1 0 384.571 1.663 20 30 GDEDRO C[NH+]=C(NCc1ccc(S(N)(=O)=O)s1)N[C@@H]1CCc2ccccc2C1 ZINC000262238282 531113003 /nfs/dbraw/zinc/11/30/03/531113003.db2.gz OLJMCEXZPIMNGX-CQSZACIVSA-N 1 0 378.523 1.618 20 30 GDEDRO C[NH+]=C(NCCn1cncn1)N[C@@H]1CCN(c2ccc(Br)cc2)C1 ZINC000262785311 531130642 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CC[N@@H+]1CCC[C@@H]1CNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1 ZINC000293473271 531423608 /nfs/dbraw/zinc/42/36/08/531423608.db2.gz RULDXECVIBYZCT-CYBMUJFWSA-N 1 0 379.258 1.860 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)N1CC[C@H]([NH3+])[C@@H]1C ZINC000415723067 531520120 /nfs/dbraw/zinc/52/01/20/531520120.db2.gz CZHHQWSWEUWLET-JQWIXIFHSA-N 1 0 382.258 1.901 20 30 GDEDRO CC1CC[NH+](C[C@H](O)CNS(=O)(=O)c2ccc(CC#N)cc2Cl)CC1 ZINC000451231712 531572224 /nfs/dbraw/zinc/57/22/24/531572224.db2.gz UEZPRZVEWOYOKJ-OAHLLOKOSA-N 1 0 385.917 1.777 20 30 GDEDRO C[NH+](C)C1CCN(CCNS(=O)(=O)c2ccc(CC#N)cc2Cl)CC1 ZINC000451281537 531580991 /nfs/dbraw/zinc/58/09/91/531580991.db2.gz AYUZGPQFOLMCAV-UHFFFAOYSA-N 1 0 384.933 1.710 20 30 GDEDRO C=C[C@H](CO)[NH2+]CCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl ZINC000662165422 531669344 /nfs/dbraw/zinc/66/93/44/531669344.db2.gz GJYKMQKWMPOIHV-LLVKDONJSA-N 1 0 375.878 1.055 20 30 GDEDRO C=CCNC(=O)c1cccc(S(=O)(=O)N2C[C@@H](SC)[C@@H]([NH+](C)C)C2)c1 ZINC000503224159 531688906 /nfs/dbraw/zinc/68/89/06/531688906.db2.gz PXJCASPIOMWASR-JKSUJKDBSA-N 1 0 383.539 1.269 20 30 GDEDRO CN(CCC#N)C[C@@H](O)C[NH2+]CCc1ccc(I)s1 ZINC000562985646 531795650 /nfs/dbraw/zinc/79/56/50/531795650.db2.gz BZICDYCBLXTTFF-NSHDSACASA-N 1 0 393.294 1.691 20 30 GDEDRO C[NH2+]CCCc1[nH]nc(NC(=O)C[C@H](C)n2cc(Br)cn2)c1C#N ZINC000592943552 531812800 /nfs/dbraw/zinc/81/28/00/531812800.db2.gz CDOAPQSMXJIMCL-JTQLQIEISA-N 1 0 394.277 1.982 20 30 GDEDRO CC[N@@H+]1CCC[C@@H]1CNC(=O)C(=O)Nc1cccc(C#N)c1Br ZINC000419694196 531957345 /nfs/dbraw/zinc/95/73/45/531957345.db2.gz JCILLXMFFIEUMA-GFCCVEGCSA-N 1 0 379.258 1.860 20 30 GDEDRO CC(C)(C#N)C[C@H](O)C[NH2+]CCNS(=O)(=O)c1ccc(F)cc1Cl ZINC000598727469 531993183 /nfs/dbraw/zinc/99/31/83/531993183.db2.gz IMYNYJVHOUCCFD-LBPRGKRZSA-N 1 0 377.869 1.648 20 30 GDEDRO COCC[NH2+]CCCNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1C ZINC000425756519 532150145 /nfs/dbraw/zinc/15/01/45/532150145.db2.gz NBMUXODQEXXACF-UHFFFAOYSA-N 1 0 397.273 1.310 20 30 GDEDRO N#Cc1ccc(NC(=O)N2CC[C@H](N3CC[NH2+]CC3)C2)cc1Br ZINC000332712462 532207563 /nfs/dbraw/zinc/20/75/63/532207563.db2.gz VDUBWCFMTDJZBO-AWEZNQCLSA-N 1 0 378.274 1.832 20 30 GDEDRO CN1C(=O)NC2(CCN(Cc3ccc(Br)cc3C#N)CC2)C1=O ZINC000287743989 532238341 /nfs/dbraw/zinc/23/83/41/532238341.db2.gz LHQZJZOVRNDVQL-UHFFFAOYSA-N 1 0 377.242 1.837 20 30 GDEDRO C[N@@H+]1CCC[C@H](N2CCN(S(=O)(=O)c3cccc(Cl)c3C#N)CC2)C1 ZINC000377749090 532271934 /nfs/dbraw/zinc/27/19/34/532271934.db2.gz YRHAYDZJBBMMJY-AWEZNQCLSA-N 1 0 382.917 1.612 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)N(CCOC)Cc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000735426330 598391806 /nfs/dbraw/zinc/39/18/06/598391806.db2.gz PLXZNNMZSLIEPB-UHFFFAOYSA-N 1 0 399.499 1.675 20 30 GDEDRO C=CCNC(=O)C[NH2+]Cc1cccc(OCc2ccccc2-c2nn[nH]n2)c1 ZINC000823920130 609187318 /nfs/dbraw/zinc/18/73/18/609187318.db2.gz XVSRWOIYUBXWMU-UHFFFAOYSA-N 1 0 378.436 1.838 20 30 GDEDRO N#Cc1cnc2c(Br)cccc2c1N1CCN2C(=O)[C@H]([NH3+])C[C@@H]2C1 ZINC000565232543 650788017 /nfs/dbraw/zinc/78/80/17/650788017.db2.gz JYAJQUAWRLONSQ-BXUZGUMPSA-N 1 0 386.253 1.617 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)NC[C@@H](O)COc2ccccc2Br)CC1 ZINC000165823636 644865363 /nfs/dbraw/zinc/86/53/63/644865363.db2.gz WJMQNDGPGCVEBZ-OAHLLOKOSA-N 1 0 395.297 1.650 20 30 GDEDRO CC[NH+]=C(NCC1CCN(S(C)(=O)=O)CC1)N1CCS[C@H](C(C)C)C1 ZINC000261674862 645115702 /nfs/dbraw/zinc/11/57/02/645115702.db2.gz CLDLQUUQDKHLFE-INIZCTEOSA-N 1 0 390.619 1.697 20 30 GDEDRO C[NH+]=C(NCC1CCN(S(C)(=O)=O)CC1)N[C@@H]1CCC[C@H](SC)C1 ZINC000261742875 645116761 /nfs/dbraw/zinc/11/67/61/645116761.db2.gz ZYJUDRXLPMEILQ-CABCVRRESA-N 1 0 376.592 1.497 20 30 GDEDRO C[NH+]=C(NCCNS(=O)(=O)c1cccs1)N1CCSC(C)(C)C1 ZINC000261772286 645117447 /nfs/dbraw/zinc/11/74/47/645117447.db2.gz DVIHQBHRMLBPDW-UHFFFAOYSA-N 1 0 376.573 1.429 20 30 GDEDRO C[NH+]=C(NCCN1CCSCC1)N[C@H]1CCN(c2ncccc2Cl)C1 ZINC000262005364 645120539 /nfs/dbraw/zinc/12/05/39/645120539.db2.gz VNDVZGHSKMCCCV-AWEZNQCLSA-N 1 0 382.965 1.528 20 30 GDEDRO C[C@@H]1CN(C(=[NH2+])NCc2ccc(Br)cc2N2CCOCC2)CCO1 ZINC000262456286 645131511 /nfs/dbraw/zinc/13/15/11/645131511.db2.gz LEUFCDFATQCFCN-CYBMUJFWSA-N 1 0 397.317 1.821 20 30 GDEDRO Cc1cc(Br)cn2cc(CCNC(=[NH2+])N3CCO[C@H](C)C3)nc12 ZINC000262479294 645132155 /nfs/dbraw/zinc/13/21/55/645132155.db2.gz QYCBNLVKNFNGSJ-GFCCVEGCSA-N 1 0 380.290 1.983 20 30 GDEDRO C[NH+]=C(NCC1CCN(S(=O)(=O)C(F)F)CC1)N1C[C@H](C)C[C@H](C)C1 ZINC000262750449 645137099 /nfs/dbraw/zinc/13/70/99/645137099.db2.gz BQAJQPCKRVPTKA-BETUJISGSA-N 1 0 380.505 1.804 20 30 GDEDRO C[NH+]=C(NC[C@@H]1COCCO1)N[C@H]1CCN(c2ccccc2Br)C1 ZINC000262752047 645137228 /nfs/dbraw/zinc/13/72/28/645137228.db2.gz GXEXJTPFFRJIEX-UONOGXRCSA-N 1 0 397.317 1.608 20 30 GDEDRO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N[C@@H]1CC[C@@H]2CCC[C@H]2C1 ZINC000262789177 645139001 /nfs/dbraw/zinc/13/90/01/645139001.db2.gz NJTHDXFATWHWAS-HRCADAONSA-N 1 0 388.603 1.499 20 30 GDEDRO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N[C@@H]1CCC[C@H](SC)C1 ZINC000262783882 645139027 /nfs/dbraw/zinc/13/90/27/645139027.db2.gz LSFUIEVPGURPCD-KGLIPLIRSA-N 1 0 394.632 1.204 20 30 GDEDRO N#Cc1cc(Br)cc(S(=O)(=O)N2CC[C@H]3C[NH2+]C[C@H]3CC2)c1 ZINC000569972004 651020192 /nfs/dbraw/zinc/02/01/92/651020192.db2.gz QZVOFWVIJVKSEH-BETUJISGSA-N 1 0 384.299 1.941 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)NCCNc2cc[nH+]cc2)cc1Br ZINC000498685017 648065319 /nfs/dbraw/zinc/06/53/19/648065319.db2.gz BDCZWCLONBBZIB-UHFFFAOYSA-N 1 0 388.225 1.304 20 30 GDEDRO C[C@H]1CC[N@H+](C)CCN1C(=O)C(=O)Nc1ccc(C#N)c(Br)c1 ZINC000500040420 648097502 /nfs/dbraw/zinc/09/75/02/648097502.db2.gz ZKMMZRSSCINNSG-NSHDSACASA-N 1 0 379.258 1.812 20 30 GDEDRO C[N@@H+]1CC[C@@H]2CN(C(=O)C(=O)Nc3ccc(C#N)c(Br)c3)C[C@@H]21 ZINC000583186424 652029085 /nfs/dbraw/zinc/02/90/85/652029085.db2.gz YLZLDKAPSQNEHU-RISCZKNCSA-N 1 0 377.242 1.422 20 30 GDEDRO CC[C@@H]1CN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC[C@H]1[NH3+] ZINC000591303837 652160721 /nfs/dbraw/zinc/16/07/21/652160721.db2.gz DDKNWTHXWDZCPM-QMTHXVAHSA-N 1 0 379.258 1.845 20 30 GDEDRO N#CCN1CCC([NH2+]C[C@H](O)COc2cc(F)cc(Br)c2)CC1 ZINC000591735966 652164514 /nfs/dbraw/zinc/16/45/14/652164514.db2.gz AZPIVWPJMWVBTH-HNNXBMFYSA-N 1 0 386.265 1.905 20 30 GDEDRO N#Cc1cc(Br)ccc1Cn1cc(CCN2CC[NH2+]CC2)nn1 ZINC000603242975 652688554 /nfs/dbraw/zinc/68/85/54/652688554.db2.gz GLZKJWMTGCDCDL-UHFFFAOYSA-N 1 0 375.274 1.408 20 30 GDEDRO N#Cc1c(NC(=O)CC[N@H+]2CCC[C@@H]2CS(N)(=O)=O)sc2c1CCC2 ZINC000609620423 652852072 /nfs/dbraw/zinc/85/20/72/652852072.db2.gz LKKAPMHKUPEUDD-LLVKDONJSA-N 1 0 382.511 1.190 20 30 GDEDRO C=CC[C@@]1(C(=O)NCCNC(=O)c2ccc(Br)cn2)CCC[NH2+]1 ZINC000662849105 654307624 /nfs/dbraw/zinc/30/76/24/654307624.db2.gz BGUICCNPOFDQGE-INIZCTEOSA-N 1 0 381.274 1.388 20 30 GDEDRO C#CCSCC[NH2+][C@H](C)c1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1 ZINC000773010406 654578142 /nfs/dbraw/zinc/57/81/42/654578142.db2.gz JOQTXYCPTNLLJC-CYBMUJFWSA-N 1 0 390.552 1.429 20 30 GDEDRO C=CCOc1c(Br)cc(C[NH2+]CCc2nnnn2C)cc1OC ZINC000678497959 654690191 /nfs/dbraw/zinc/69/01/91/654690191.db2.gz 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C=C(C)[C@@H]1OCC[C@@H]1C(=O)N[C@H]1CC[N@H+](Cc2ccccc2-c2nn[nH]n2)[C@@H]1C ZINC001573295511 947020986 /nfs/dbraw/zinc/02/09/86/947020986.db2.gz SOHPVXKIOGDZMK-FCLVOEFKSA-N 1 0 396.495 1.927 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)NC[C@H]1CCN(c2cc(C)[nH+]cc2-c2nn[nH]n2)C1 ZINC001573295848 947029033 /nfs/dbraw/zinc/02/90/33/947029033.db2.gz UXUHOPPGDDHXHN-VKJFTORMSA-N 1 0 397.483 1.494 20 30 GDEDRO C=C[C@](C)(CCOC)C(=O)N[C@H]1CCN(c2cc(C)[nH+]cc2-c2nn[nH]n2)C1 ZINC001573309535 947203029 /nfs/dbraw/zinc/20/30/29/947203029.db2.gz KGCKESHYZVMVPX-IFXJQAMLSA-N 1 0 385.472 1.494 20 30 GDEDRO C[C@@H](C#N)C(=O)N[C@@H](C)C1CC[NH+](Cc2ccc(-c3nn[nH]n3)cc2F)CC1 ZINC001573585011 947241770 /nfs/dbraw/zinc/24/17/70/947241770.db2.gz IRLPEFBWGLLSEN-STQMWFEESA-N 1 0 385.447 1.882 20 30 GDEDRO C=CCC1(C(=O)NC[C@H](C)[NH2+]Cc2cccc(-c3nn[nH]n3)c2)CCOCC1 ZINC001573326330 947372288 /nfs/dbraw/zinc/37/22/88/947372288.db2.gz NREAJRYIKDYZFS-HNNXBMFYSA-N 1 0 384.484 1.834 20 30 GDEDRO 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1.417 20 30 GDEDRO CC[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N[C@@H]1CCC[C@H](C)C1 ZINC000085986021 644588905 /nfs/dbraw/zinc/58/89/05/644588905.db2.gz CMVNQOGHWUNLNA-LSDHHAIUSA-N 1 0 376.592 1.499 20 30 GDEDRO CCC1(CC)CCN(C(NCCS(=O)(=O)N2CCSCC2)=[NH+]C)C1 ZINC000261665630 645115068 /nfs/dbraw/zinc/11/50/68/645115068.db2.gz BJNYMSGJWOZQKW-UHFFFAOYSA-N 1 0 376.592 1.453 20 30 GDEDRO CC[NH+]=C(NCCN1CCCS1(=O)=O)N1CCSC2(CCCCC2)C1 ZINC000261783791 645117584 /nfs/dbraw/zinc/11/75/84/645117584.db2.gz POHPUDRTITYBDY-UHFFFAOYSA-N 1 0 388.603 1.739 20 30 GDEDRO CNC(=O)CNC(=[NH+]C)N1CCN([C@H](C)c2ccc(Br)cc2)CC1 ZINC000261859570 645118265 /nfs/dbraw/zinc/11/82/65/645118265.db2.gz ZDCVSGKVPDPJFB-CYBMUJFWSA-N 1 0 396.333 1.449 20 30 GDEDRO C[C@H]1CN(C(=[NH2+])NCCOc2ccc(I)cc2)CCO1 ZINC000261910993 645119434 /nfs/dbraw/zinc/11/94/34/645119434.db2.gz XNUWTSOWIXCCAZ-NSHDSACASA-N 1 0 389.237 1.705 20 30 GDEDRO CC[C@@H]1CN(C(NCCN(C)S(=O)(=O)c2cccs2)=[NH+]C)CCS1 ZINC000261930764 645119474 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C[N@@H+]1CC[C@]2(CCN(C(=O)C(=O)Nc3ccc(Br)c(C#N)c3)C2)C1 ZINC000577422190 651728573 /nfs/dbraw/zinc/72/85/73/651728573.db2.gz UHEHGSWXNCVODI-KRWDZBQOSA-N 1 0 391.269 1.813 20 30 GDEDRO C[N@H+](CCNC(=O)C1CN(c2ccc(Br)cc2C#N)C1)C1CC1 ZINC000592752673 652201525 /nfs/dbraw/zinc/20/15/25/652201525.db2.gz AFXWQGZXOBMILJ-UHFFFAOYSA-N 1 0 377.286 1.967 20 30 GDEDRO O=C(NCC[NH2+]Cc1ccccc1I)C1N=CC=CC1=O ZINC000733333041 654506869 /nfs/dbraw/zinc/50/68/69/654506869.db2.gz GTBXECQTPOGMBA-PFONDFGASA-N 1 0 397.216 1.907 20 30 GDEDRO CCS(=O)(=O)c1c(Cl)cccc1C=NNC(=S)NCCC[NH+](C)C ZINC000774385740 654627810 /nfs/dbraw/zinc/62/78/10/654627810.db2.gz RWCQTXNYNMAFTN-UHFFFAOYSA-N 1 0 390.962 1.883 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)N[C@H](C[NH+]1CCCC1)c1ccccc1 ZINC000787749438 654972073 /nfs/dbraw/zinc/97/20/73/654972073.db2.gz CTDYXJQHXVMTFI-OAHLLOKOSA-N 1 0 380.286 1.965 20 30 GDEDRO Cc1c(C(=O)N[C@@H]2C[NH2+]C[C@@H]2C#N)nnn1-c1cccc(Br)c1 ZINC000834489241 655070159 /nfs/dbraw/zinc/07/01/59/655070159.db2.gz LBYIZJHISQJMMN-GXFFZTMASA-N 1 0 375.230 1.180 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)N(CCO)Cc1cc(Br)cs1 ZINC000838623744 655221008 /nfs/dbraw/zinc/22/10/08/655221008.db2.gz KJSXLUONSNIADI-UHFFFAOYSA-N 1 0 388.331 1.970 20 30 GDEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)c1cnn(C)c1I ZINC000815985913 655311503 /nfs/dbraw/zinc/31/15/03/655311503.db2.gz CJMFJGCRKNPEDD-NSHDSACASA-N 1 0 389.237 1.915 20 30 GDEDRO COCCOc1ccc(Br)cc1NC(=O)N[C@H]1C[NH2+]C[C@H]1C#N ZINC000841175823 655312179 /nfs/dbraw/zinc/31/21/79/655312179.db2.gz HPNMJEVGPPVNSW-MFKMUULPSA-N 1 0 383.246 1.707 20 30 GDEDRO COC(=O)c1cc(NC(=O)N[C@@H]2C[NH2+]C[C@H]2C#N)c(C)cc1Br ZINC000841239220 655316716 /nfs/dbraw/zinc/31/67/16/655316716.db2.gz XIIDNMVRNRIBFZ-NOZJJQNGSA-N 1 0 381.230 1.777 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)c1sccc1S(=O)(=O)N1CCCCC1 ZINC000818584648 655376736 /nfs/dbraw/zinc/37/67/36/655376736.db2.gz SYPYYYKKSDTUTO-UHFFFAOYSA-N 1 0 383.539 1.608 20 30 GDEDRO Cc1c2cc(Br)ccc2oc(=O)c1C(=O)N[C@H]1C[NH2+]C[C@@H]1C#N ZINC000843461733 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GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)NCC[N@H+]2CCC[C@H](C)C2)s1 ZINC000874040807 656438313 /nfs/dbraw/zinc/43/83/13/656438313.db2.gz GLXBDKFZSXPECA-AWEZNQCLSA-N 1 0 385.555 1.603 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@@H]2CC[N@@H+]3CCC[C@H]3C2)s1 ZINC000874071640 656440447 /nfs/dbraw/zinc/44/04/47/656440447.db2.gz KYPFKKOKGADBRT-KGLIPLIRSA-N 1 0 383.539 1.498 20 30 GDEDRO N#Cc1ccc(Br)c(C[NH2+]C[C@H]2CCn3ncc(C(N)=O)c3C2)c1 ZINC000922027780 656443534 /nfs/dbraw/zinc/44/35/34/656443534.db2.gz CJVAOOCEDWVKRD-LBPRGKRZSA-N 1 0 388.269 1.968 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)NCC[N@@H+](C)C2CCCC2)s1 ZINC000874386429 656467084 /nfs/dbraw/zinc/46/70/84/656467084.db2.gz AHTTVXTZQOWJFC-UHFFFAOYSA-N 1 0 385.555 1.746 20 30 GDEDRO N#Cc1ccc(Br)c(C[NH2+]C[C@]23COCCN2C(=O)COC3)c1 ZINC000922318188 656467374 /nfs/dbraw/zinc/46/73/74/656467374.db2.gz UJLRVQNAEBJPCN-MRXNPFEDSA-N 1 0 380.242 1.038 20 30 GDEDRO C=C(Cl)C[C@@H]([NH3+])C(=O)N1CCNC(=O)[C@@H]1c1ccc(Br)cc1 ZINC000876894917 656637567 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O=C1CC[C@H]([N@@H+]2C[C@H]3[C@@H](C2)C(F)(F)C(F)(F)C(F)(F)C3(F)F)C(=O)N1 ZINC000932949139 657233897 /nfs/dbraw/zinc/23/38/97/657233897.db2.gz OFOSCTIPTSFSBZ-XVMARJQXSA-N 1 0 380.235 1.894 20 30 GDEDRO N#C[C@@H]1C[NH2+]CC12CC(C(=O)N1CCC(n3cc(Br)cn3)CC1)C2 ZINC000884135041 657328570 /nfs/dbraw/zinc/32/85/70/657328570.db2.gz ZMXMMHOPYNZCLG-UIORMTCPSA-N 1 0 392.301 1.948 20 30 GDEDRO C[C@@H](NC(=O)Cc1ccc(Br)cc1C#N)[C@@H]1C[N@H+](C)CCN1C ZINC000896533973 658786055 /nfs/dbraw/zinc/78/60/55/658786055.db2.gz QYYSIRMHVPIQKP-WBMJQRKESA-N 1 0 379.302 1.614 20 30 GDEDRO COCCOc1ccc(NC(=O)N[C@H]2C[NH2+]C[C@@H]2C#N)cc1Br ZINC000904552726 659403887 /nfs/dbraw/zinc/40/38/87/659403887.db2.gz XBLWVZUXMVANET-GWCFXTLKSA-N 1 0 383.246 1.707 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)CC[NH2+]C[C@H]2CCCN2CC(F)(F)F)nc1 ZINC000905567079 659465823 /nfs/dbraw/zinc/46/58/23/659465823.db2.gz XVYQGJBMQNJSQK-CYBMUJFWSA-N 1 0 376.404 1.343 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2CCC[C@]23CC[NH2+]C3)cc1Br ZINC000906770151 659584627 /nfs/dbraw/zinc/58/46/27/659584627.db2.gz GSGAPBCGZJOCND-MRXNPFEDSA-N 1 0 377.242 1.614 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCC[N@@H+](CC)C[C@H]2C)s1 ZINC000910271268 659966988 /nfs/dbraw/zinc/96/69/88/659966988.db2.gz NRPLNPRWUSGXAT-CQSZACIVSA-N 1 0 385.555 1.698 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCC(C)([NH+](C)C)CC2)s1 ZINC000913386900 660078004 /nfs/dbraw/zinc/07/80/04/660078004.db2.gz KBJQDQPFRXOLBK-UHFFFAOYSA-N 1 0 385.555 1.698 20 30 GDEDRO N#Cc1c2c(cnc1N1CC[N@@H+]3C[C@@H](Oc4cncnc4)C[C@@H]3C1)CCCC2 ZINC001164751205 720805354 /nfs/dbraw/zinc/80/53/54/720805354.db2.gz XJMCIMHHTLBPSC-SJORKVTESA-N 1 0 376.464 1.964 20 30 GDEDRO N#Cc1cc(Cl)nnc1N1CC[C@@H]2[C@@H](C[C@H](Cn3cncn3)[N@@H+]2CC2CC2)C1 ZINC001164741283 720819136 /nfs/dbraw/zinc/81/91/36/720819136.db2.gz NCLPMWOWGMCBJF-GVDBMIGSSA-N 1 0 398.902 1.973 20 30 GDEDRO C[N@H+](Cc1ccccc1-c1nn[nH]n1)[C@@H]1CCCN(C(=O)c2c[nH]c(C#N)c2)C1 ZINC001571298796 946230820 /nfs/dbraw/zinc/23/08/20/946230820.db2.gz KNQRUHJLCYOUJN-QGZVFWFLSA-N 1 0 390.451 1.803 20 30 GDEDRO C[C@H]1C[C@H]([NH2+]Cc2ccccc2C#N)CCN1C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001571299100 946238936 /nfs/dbraw/zinc/23/89/36/946238936.db2.gz NRJASZBTEFQTFV-SUMWQHHRSA-N 1 0 390.451 1.849 20 30 GDEDRO C=CCS(=O)(=O)CC[NH2+]C1CCN(Cc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000823932096 946521499 /nfs/dbraw/zinc/52/14/99/946521499.db2.gz OKAHXZNHAJKNGQ-UHFFFAOYSA-N 1 0 390.513 1.022 20 30 GDEDRO C#CCCCC(=O)N1C[C@@H](C[NH2+]Cc2ccc(-c3nn[nH]n3)cc2F)[C@H](C)C1 ZINC001573284565 946750846 /nfs/dbraw/zinc/75/08/46/946750846.db2.gz GKFTYBLVBMYLLS-RHSMWYFYSA-N 1 0 384.459 1.993 20 30 GDEDRO C#CCCCC(=O)N1C[C@H](C)[C@H]([NH2+]Cc2cc(-c3nn[nH]n3)ccc2OC)C1 ZINC001573285002 946764364 /nfs/dbraw/zinc/76/43/64/946764364.db2.gz PTMQRVWCBPWHTG-WMLDXEAASA-N 1 0 382.468 1.615 20 30 GDEDRO C#CCCCC(=O)N1CCC[C@@](CO)([NH2+]Cc2ccccc2-c2nn[nH]n2)C1 ZINC001573285482 946779894 /nfs/dbraw/zinc/77/98/94/946779894.db2.gz YOTXTANABBLJEX-HXUWFJFHSA-N 1 0 382.468 1.113 20 30 GDEDRO C#CCO[C@@H](C)C(=O)N[C@H]1CCC[N@H+](Cc2cccc(-c3nn[nH]n3)c2)CC1 ZINC001573286499 946809833 /nfs/dbraw/zinc/80/98/33/946809833.db2.gz CPNDZZVJABDWDX-YJBOKZPZSA-N 1 0 382.468 1.376 20 30 GDEDRO C#Cc1ccc(C(=O)NCC[N@@H+](C)Cc2ccc(OC)c(-c3nn[nH]n3)c2)nc1 ZINC001573286921 946822706 /nfs/dbraw/zinc/82/27/06/946822706.db2.gz COOIXWRGXTUIQX-UHFFFAOYSA-N 1 0 391.435 1.113 20 30 GDEDRO C#Cc1ccc(C(=O)N2CC[C@@H](N(C)c3cc(C)[nH+]cc3-c3nn[nH]n3)C2)nc1 ZINC001573287315 946831660 /nfs/dbraw/zinc/83/16/60/946831660.db2.gz AYMLLPQPGGAIRY-OAHLLOKOSA-N 1 0 388.435 1.297 20 30 GDEDRO C#Cc1ccc(C(=O)N2CC[C@H](Nc3cc(C)[nH+]cc3-c3nn[nH]n3)[C@@H]2C)cc1 ZINC001573289267 946883638 /nfs/dbraw/zinc/88/36/38/946883638.db2.gz XURVMOLHPATFDZ-KSSFIOAISA-N 1 0 387.447 1.688 20 30 GDEDRO C#Cc1ccc(C(=O)N2C[C@H]([NH2+]Cc3ccccc3-c3nn[nH]n3)[C@@H](C)C2)nc1 ZINC001573290521 946905726 /nfs/dbraw/zinc/90/57/26/946905726.db2.gz YJRAPLMVOGAQQL-LIRRHRJNSA-N 1 0 387.447 1.493 20 30 GDEDRO C#Cc1cncc(C(=O)N2CC[C@H]([NH2+]Cc3cccc(-c4nn[nH]n4)c3)[C@H]2C)c1 ZINC001573292252 946930487 /nfs/dbraw/zinc/93/04/87/946930487.db2.gz QVAXOVCBWUHKSC-KUHUBIRLSA-N 1 0 387.447 1.636 20 30 GDEDRO C=C(Br)C[NH2+][C@@H]1C[C@@H](C)N(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1 ZINC001573292372 946933400 /nfs/dbraw/zinc/93/34/00/946933400.db2.gz UXPMLWQUBZEYFK-NXEZZACHSA-N 1 0 380.250 1.296 20 30 GDEDRO C#Cc1cncc(C(=O)NCCC[NH2+]Cc2ccc(-c3nn[nH]n3)cc2F)c1 ZINC001573292641 946935865 /nfs/dbraw/zinc/93/58/65/946935865.db2.gz YZWVIMJJKJQORO-UHFFFAOYSA-N 1 0 379.399 1.292 20 30 GDEDRO C=C(C)[C@H](CC(=O)N1CC[C@@H](Nc2cc(C)[nH+]cc2-c2nn[nH]n2)C1)OCC ZINC001573293076 946947018 /nfs/dbraw/zinc/94/70/18/946947018.db2.gz LRAPVQIAUGDHJK-PBHICJAKSA-N 1 0 385.472 1.376 20 30 GDEDRO C=C(Br)C[NH2+][C@@H]1CC[C@H](CNC(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001573293119 946948636 /nfs/dbraw/zinc/94/86/36/946948636.db2.gz MJXYQUGDLVUFBC-CMPLNLGQSA-N 1 0 394.277 1.592 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1CCC[C@H](Nc2cc[nH+]cc2-c2nn[nH]n2)C1 ZINC001573294424 946988328 /nfs/dbraw/zinc/98/83/28/946988328.db2.gz FNHDBOQJTGQZKU-ZQIUZPCESA-N 1 0 383.456 1.068 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CC[C@@]2(C1)CCC[N@H+](Cc1cccc(-c3nn[nH]n3)c1)C2 ZINC001573566711 947028890 /nfs/dbraw/zinc/02/88/90/947028890.db2.gz FWDAVCUJNSYEBK-YWZLYKJASA-N 1 0 379.468 1.841 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC[C@]2(CC[N@H+](Cc3cccc(-c4nn[nH]n4)c3)C2)C1 ZINC001573568095 947064809 /nfs/dbraw/zinc/06/48/09/947064809.db2.gz XRTIIELDNHNGCD-MGPUTAFESA-N 1 0 379.468 1.841 20 30 GDEDRO C[C@@H](C#N)C(=O)N[C@H](C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1F)C1CCCC1 ZINC001573573067 947119323 /nfs/dbraw/zinc/11/93/23/947119323.db2.gz LXOWQNXILJMKCY-YVEFUNNKSA-N 1 0 385.447 1.930 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@H](C[NH2+]Cc1ccc(-c2nn[nH]n2)c(F)c1)C1CCCC1 ZINC001573574379 947128633 /nfs/dbraw/zinc/12/86/33/947128633.db2.gz RNKYRWYHQKNJLI-SJKOYZFVSA-N 1 0 385.447 1.930 20 30 GDEDRO C[C@H](C#N)C(=O)NC1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001573575670 947142011 /nfs/dbraw/zinc/14/20/11/947142011.db2.gz ZGOUDRRYPCHJDX-JZIBPQBNSA-N 1 0 383.431 1.777 20 30 GDEDRO C[C@@H](C#N)C(=O)NC[C@]1(C)CCC[N@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)C1 ZINC001573575892 947145954 /nfs/dbraw/zinc/14/59/54/947145954.db2.gz BLPJKZZZOZYVRU-DJJJIMSYSA-N 1 0 385.447 1.884 20 30 GDEDRO C[C@@H](C#N)C(=O)NC[C@H]1C[N@H+](Cc2ccccc2-c2nn[nH]n2)CCC1(F)F ZINC001573582386 947191251 /nfs/dbraw/zinc/19/12/51/947191251.db2.gz DFUGVGZAWWGKPC-JSGCOSHPSA-N 1 0 389.410 1.600 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N(CC[N@H+](C)Cc1ccccc1-c1nn[nH]n1)C(C)C ZINC001573310228 947217767 /nfs/dbraw/zinc/21/77/67/947217767.db2.gz VJFOQIGEEJOXLT-HXUWFJFHSA-N 1 0 386.500 1.863 20 30 GDEDRO C=CCC(C)(C)C(=O)N(C)C[C@H](O)CN(C)c1cc(C)[nH+]cc1-c1nn[nH]n1 ZINC001573318671 947311437 /nfs/dbraw/zinc/31/14/37/947311437.db2.gz FJNXQHIZSOXEPJ-CQSZACIVSA-N 1 0 387.488 1.428 20 30 GDEDRO C=CCCOCC(=O)NC[C@@H]1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573337146 947513543 /nfs/dbraw/zinc/51/35/43/947513543.db2.gz VELKBWJUOMHHRF-AWEZNQCLSA-N 1 0 390.513 1.849 20 30 GDEDRO C=CCOCCCC(=O)N1C[C@@H](Nc2cc(C)[nH+]cc2-c2nn[nH]n2)C[C@@H]1C ZINC001573348529 947584183 /nfs/dbraw/zinc/58/41/83/947584183.db2.gz RKBXSYBXTHRAHO-GJZGRUSLSA-N 1 0 385.472 1.376 20 30 GDEDRO C[C@H]1CCCN(C(=O)c2c[nH]c(C#N)c2)[C@@H]1CNc1cc[nH+]cc1-c1nn[nH]n1 ZINC001576170691 949734946 /nfs/dbraw/zinc/73/49/46/949734946.db2.gz NEMXBYAXMXFLDX-YVEFUNNKSA-N 1 0 391.439 1.236 20 30 GDEDRO C[C@@H](CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1)[NH2+]Cc1ccc(OCC#N)cc1 ZINC001574983964 950253366 /nfs/dbraw/zinc/25/33/66/950253366.db2.gz UCBMJKMYSOCKPV-LBPRGKRZSA-N 1 0 380.412 1.005 20 30 GDEDRO C[C@H](CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1)C[NH2+]Cc1ccc(C#N)c(F)c1 ZINC001575101189 951856282 /nfs/dbraw/zinc/85/62/82/951856282.db2.gz ATDDIXYXDAQCIN-NSHDSACASA-N 1 0 382.403 1.361 20 30 GDEDRO N#Cc1cc(C(=O)N2CCC[C@H]([NH2+]Cc3ccccc3-c3nn[nH]n3)C2)c[nH]1 ZINC001571119489 952492158 /nfs/dbraw/zinc/49/21/58/952492158.db2.gz CDZBKKHDOTZJLC-HNNXBMFYSA-N 1 0 376.424 1.461 20 30 GDEDRO C[C@@H]1[C@H]([NH2+]Cc2ccccc2C#N)CCN1C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001571121052 952515356 /nfs/dbraw/zinc/51/53/56/952515356.db2.gz VOKBJHWEZMPLRI-MLGOLLRUSA-N 1 0 376.424 1.459 20 30 GDEDRO N#Cc1cc(C(=O)NCC2CC([NH2+]Cc3ccc(-c4nn[nH]n4)s3)C2)c[nH]1 ZINC001571209760 953067172 /nfs/dbraw/zinc/06/71/72/953067172.db2.gz CWMOEKVBXXQREB-UHFFFAOYSA-N 1 0 382.453 1.426 20 30 GDEDRO C[C@H]1C[C@H]([NH2+]Cc2ccc(C#N)s2)CN1C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001571210385 953071907 /nfs/dbraw/zinc/07/19/07/953071907.db2.gz QEMOPEMWZIPNQF-JQWIXIFHSA-N 1 0 382.453 1.521 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CC2(C1)CCC[N@H+](Cc1ccc(-c3nn[nH]n3)cc1F)C2 ZINC001571230347 953176364 /nfs/dbraw/zinc/17/63/64/953176364.db2.gz VWDSCUQUFIXNKO-ZDUSSCGKSA-N 1 0 383.431 1.590 20 30 GDEDRO CC[NH+]1CCN([C@@H]2CCN(S(=O)(=O)c3ccc(Cl)cc3C#N)C2)CC1 ZINC000173124706 530623467 /nfs/dbraw/zinc/62/34/67/530623467.db2.gz CIIBIPNQBDXBOD-MRXNPFEDSA-N 1 0 382.917 1.612 20 30 GDEDRO C=CCNC(=O)C[NH2+]Cc1cc(I)c(OC)c(OC)c1 ZINC000181126666 530778902 /nfs/dbraw/zinc/77/89/02/530778902.db2.gz ISMDAJQPIKNADA-UHFFFAOYSA-N 1 0 390.221 1.700 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)CNC(=O)c2ccc(Br)cc2)CC1 ZINC000185407600 530841447 /nfs/dbraw/zinc/84/14/47/530841447.db2.gz UPTNQJPOUKEWJX-UHFFFAOYSA-N 1 0 380.286 1.946 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)C(=O)Nc2cc(C)c(Br)cn2)CC1 ZINC000193364539 530985013 /nfs/dbraw/zinc/98/50/13/530985013.db2.gz ADWLKYBFIXGUJM-UHFFFAOYSA-N 1 0 381.274 1.858 20 30 GDEDRO COc1ccccc1CNC(=[NH2+])NCCNS(=O)(=O)c1ccc(C)s1 ZINC000151421107 531137291 /nfs/dbraw/zinc/13/72/91/531137291.db2.gz HSKVJVHFGOFLQG-UHFFFAOYSA-N 1 0 382.511 1.448 20 30 GDEDRO CCN(CC)S(=O)(=O)c1ccc(CCNC(=[NH2+])N[C@@H](C)COC)s1 ZINC000264326079 531178957 /nfs/dbraw/zinc/17/89/57/531178957.db2.gz 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20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2C[C@@H]3CCC[C@H]([NH3+])[C@H]3C2)ccc1Br ZINC000332395245 532184211 /nfs/dbraw/zinc/18/42/11/532184211.db2.gz YLOFRBHSDZLSPN-XEGUGMAKSA-N 1 0 391.269 1.845 20 30 GDEDRO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCCNS(=O)(=O)CC ZINC000427121155 532176374 /nfs/dbraw/zinc/17/63/74/532176374.db2.gz HHPBEWNPYYPHCP-UHFFFAOYSA-N 1 0 387.575 1.524 20 30 GDEDRO C=CCN(CC(=O)NC1CC[NH+](C(C)C)CC1)Cc1cccc(-c2nn[nH]n2)c1 ZINC000735416854 598914836 /nfs/dbraw/zinc/91/48/36/598914836.db2.gz RSNCXKYQWDCJFM-UHFFFAOYSA-N 1 0 397.527 1.844 20 30 GDEDRO C[NH2+]CCCc1[nH]nc(NC(=O)[C@H](C)Oc2ccc(-c3nn[nH]n3)cc2)c1C#N ZINC000826073329 608019462 /nfs/dbraw/zinc/01/94/62/608019462.db2.gz OAMHBGXUQJANLX-NSHDSACASA-N 1 0 395.427 1.019 20 30 GDEDRO C[NH2+]CCCc1[nH]nc(NC(=O)c2ccc(C3(C#N)CC3)cc2)c1-c1nn[nH]n1 ZINC000826083382 609267580 /nfs/dbraw/zinc/26/75/80/609267580.db2.gz KAMXMJDSNOSDDH-UHFFFAOYSA-N 1 0 391.439 1.549 20 30 GDEDRO COCCC[N@H+](CCC(=O)Nc1sccc1C#N)[C@@H]1CCS(=O)(=O)C1 ZINC000533520652 650055870 /nfs/dbraw/zinc/05/58/70/650055870.db2.gz MPUCYLGNYDZFDJ-CQSZACIVSA-N 1 0 385.511 1.474 20 30 GDEDRO CC[NH+](CC)CC[C@H](CO)NC(=O)COc1ccc(C#N)c(Br)c1 ZINC000565201641 650783860 /nfs/dbraw/zinc/78/38/60/650783860.db2.gz NXFYYUJGKZIHBD-CQSZACIVSA-N 1 0 398.301 1.909 20 30 GDEDRO CC[NH+]=C(NCc1ccc(S(N)(=O)=O)cc1)N1CCS[C@@H](C(C)C)C1 ZINC000153742243 644798216 /nfs/dbraw/zinc/79/82/16/644798216.db2.gz ZZVMRBFLBQJVJL-MRXNPFEDSA-N 1 0 384.571 1.873 20 30 GDEDRO C[NH+]=C(NCc1sc(C)nc1C)NC[C@@]1(N2CCOCC2)CCSC1 ZINC000157923778 644832335 /nfs/dbraw/zinc/83/23/35/644832335.db2.gz PWKWNKITUZGJAX-KRWDZBQOSA-N 1 0 383.587 1.633 20 30 GDEDRO CSCC[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N1CCC2(C1)CCOCC2 ZINC000262430179 645130805 /nfs/dbraw/zinc/13/08/05/645130805.db2.gz SIFZYJUISGEMQG-HNNXBMFYSA-N 1 0 389.587 1.232 20 30 GDEDRO C[NH+]=C(NCCOc1cccc(Br)c1)NCCN1CCOCC1 ZINC000303901238 645239249 /nfs/dbraw/zinc/23/92/49/645239249.db2.gz XGWVYVISYDDOKE-UHFFFAOYSA-N 1 0 385.306 1.325 20 30 GDEDRO C#CC[N@H+](C)CCCNS(=O)(=O)c1cc(Br)cnc1Cl ZINC000328252791 645271321 /nfs/dbraw/zinc/27/13/21/645271321.db2.gz JNXVVDBNPIUMMR-UHFFFAOYSA-N 1 0 380.695 1.731 20 30 GDEDRO C[C@H](CC[NH+](C)C)NC(=O)c1sccc1S(=O)(=O)N1CCOCC1 ZINC000330396707 645356909 /nfs/dbraw/zinc/35/69/09/645356909.db2.gz OLIWYAUHZKPXDW-GFCCVEGCSA-N 1 0 375.516 1.414 20 30 GDEDRO O=C(NC[C@H]1CCCC[N@H+]1CCO)c1cncc(I)c1 ZINC000331312857 645496948 /nfs/dbraw/zinc/49/69/48/645496948.db2.gz IABINUQOSQODOP-CYBMUJFWSA-N 1 0 389.237 1.838 20 30 GDEDRO C[N@@H+]1CC[C@@H]2CN(S(=O)(=O)c3cc(Br)ccc3C#N)C[C@@H]2C1 ZINC000916661820 660198294 /nfs/dbraw/zinc/19/82/94/660198294.db2.gz GBRSDNGRPLSZHX-OLZOCXBDSA-N 1 0 384.299 1.893 20 30 GDEDRO CC[N@@H+]1C[C@@]2(C[C@@H](O)[C@H](NS(=O)(=O)c3ccsc3C#N)C2)[C@H]1C(C)C ZINC000920303902 660269854 /nfs/dbraw/zinc/26/98/54/660269854.db2.gz TXTKGKDZHCVAFN-BQGCOEIASA-N 1 0 383.539 1.768 20 30 GDEDRO N#Cc1cc(S(=O)(=O)NC2CCC(N3CC[NH2+]CC3)CC2)ccc1Cl ZINC000519123897 648621645 /nfs/dbraw/zinc/62/16/45/648621645.db2.gz FTJIDYCQXWUWFK-UHFFFAOYSA-N 1 0 382.917 1.706 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)N2CCC(CO[C@@H]3CC[NH2+]C3)CC2)cc1Cl ZINC000528061505 648710493 /nfs/dbraw/zinc/71/04/93/648710493.db2.gz SBIPIKSDHGHENX-OAHLLOKOSA-N 1 0 383.901 1.991 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N[C@H]2CC[N@H+](CC3CC3)C2)ccc1Br ZINC000590226350 652126434 /nfs/dbraw/zinc/12/64/34/652126434.db2.gz JMNCBANKDZUIFC-AWEZNQCLSA-N 1 0 391.269 1.860 20 30 GDEDRO COCC[NH+](CCOC)C1CCN(S(=O)(=O)c2ccsc2C#N)CC1 ZINC000593596022 652220257 /nfs/dbraw/zinc/22/02/57/652220257.db2.gz WIYRDWOCIRXZRR-UHFFFAOYSA-N 1 0 387.527 1.368 20 30 GDEDRO CCN(C(=O)C(=O)Nc1cccc(C#N)c1Br)[C@H]1CC[N@H+](C)C1 ZINC000595109699 652393005 /nfs/dbraw/zinc/39/30/05/652393005.db2.gz FMLQNIXCPBGHDO-LBPRGKRZSA-N 1 0 379.258 1.812 20 30 GDEDRO C=CCN1CCC(NS(=O)(=O)Cc2ncsc2Br)CC1 ZINC000631909256 653266730 /nfs/dbraw/zinc/26/67/30/653266730.db2.gz ZGUMREURMCQJCR-UHFFFAOYSA-N 1 0 380.333 1.975 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)N1C[C@H]([NH3+])C[C@H]1C ZINC000633041567 653423789 /nfs/dbraw/zinc/42/37/89/653423789.db2.gz XFADDZYODOOKCE-ZYHUDNBSSA-N 1 0 382.258 1.901 20 30 GDEDRO O=C(NCC[NH2+]Cc1cc2c(c(Br)c1)OCO2)C1N=CC=CC1=O ZINC000733333558 654506907 /nfs/dbraw/zinc/50/69/07/654506907.db2.gz QOQJBFUTUYNLLX-JQIJEIRASA-N 1 0 394.225 1.794 20 30 GDEDRO C#CCN1CCN(C(=O)C[NH2+][C@H](C)c2ccc(OC)c(Br)c2)CC1 ZINC000774829071 654641745 /nfs/dbraw/zinc/64/17/45/654641745.db2.gz DLUXXOZEGSLWKR-CQSZACIVSA-N 1 0 394.313 1.886 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)NC[C@H](c1cccc(OC)c1)[NH+](C)C ZINC000774947193 654648498 /nfs/dbraw/zinc/64/84/98/654648498.db2.gz MVZBBFYYKJYZFR-CQSZACIVSA-N 1 0 384.274 1.439 20 30 GDEDRO C#CCN1CCN(C(=O)C[NH2+][C@@H]2CCOc3c(Br)cccc32)CC1 ZINC000800392138 654884313 /nfs/dbraw/zinc/88/43/13/654884313.db2.gz LFRZBKXCMQTZPQ-MRXNPFEDSA-N 1 0 392.297 1.640 20 30 GDEDRO C=CC[NH+]1CCC(NCc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2Cl)CC1 ZINC000730018927 654923301 /nfs/dbraw/zinc/92/33/01/654923301.db2.gz CDGYMDMYEFZGTO-HNNXBMFYSA-N 1 0 386.949 1.945 20 30 GDEDRO C[NH+](C)CCCNC(=S)NN=Cc1cn(-c2ccc(F)cc2Cl)nn1 ZINC000755723163 654998169 /nfs/dbraw/zinc/99/81/69/654998169.db2.gz RXUUQOATUIMVQC-UHFFFAOYSA-N 1 0 383.884 1.810 20 30 GDEDRO C#CCCN1C(=O)[C@H](CC(=O)NCC[NH+](C)C)SC1=Nc1ccsc1 ZINC000790744252 655056342 /nfs/dbraw/zinc/05/63/42/655056342.db2.gz ZREPIWBLRHUIKB-AWEZNQCLSA-N 1 0 378.523 1.771 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@@H]1NC(=O)c1cc(F)c(F)cc1I ZINC000834480977 655069866 /nfs/dbraw/zinc/06/98/66/655069866.db2.gz YOZIILQKQNJORC-KGFZYKRKSA-N 1 0 377.132 1.411 20 30 GDEDRO Cc1cc(N2C[C@H](C(=O)N[C@@H]3C[NH2+]C[C@H]3C#N)CC2=O)ccc1Br ZINC000834516250 655071473 /nfs/dbraw/zinc/07/14/73/655071473.db2.gz GXVCFUJMEMLICS-LALPHHSUSA-N 1 0 391.269 1.338 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@H]1NC(=O)Nc1cc(F)c(I)c(F)c1 ZINC000841092325 655308376 /nfs/dbraw/zinc/30/83/76/655308376.db2.gz CLDFOSXAXHMKAE-QUBYGPBYSA-N 1 0 392.147 1.802 20 30 GDEDRO COc1ccc(I)c(NC(=O)N[C@H]2C[NH2+]C[C@@H]2C#N)c1 ZINC000841091322 655308381 /nfs/dbraw/zinc/30/83/81/655308381.db2.gz VBVKATMCSVRNRB-UFBFGSQYSA-N 1 0 386.193 1.533 20 30 GDEDRO C[NH+]=C(NCCNS(=O)(=O)c1ccc(Cl)cc1C)NCc1ccco1 ZINC000849049072 655517036 /nfs/dbraw/zinc/51/70/36/655517036.db2.gz CKYJOSBQMHQADI-UHFFFAOYSA-N 1 0 384.889 1.885 20 30 GDEDRO C#CCNC(=O)CC[N@H+]1CC[C@@]2(C)[C@@H](C1)C2(Br)Br ZINC000852334798 655612621 /nfs/dbraw/zinc/61/26/21/655612621.db2.gz AQCHJPPZROHRKX-PWSUYJOCSA-N 1 0 378.108 1.954 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@@H]1NC(=O)Cc1ccc(Br)c(Br)c1 ZINC000852827234 655623733 /nfs/dbraw/zinc/62/37/33/655623733.db2.gz DXXLPJNUSSOGSD-CABZTGNLSA-N 1 0 387.075 1.982 20 30 GDEDRO C[N@@H+]1CC[C@@H]2CN(C(=O)C(=O)Nc3ccc(C#N)c(Br)c3)CC[C@@H]21 ZINC000874175398 656448918 /nfs/dbraw/zinc/44/89/18/656448918.db2.gz ODQWRGGVCDAVPC-DOMZBBRYSA-N 1 0 391.269 1.812 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[C@@H]3[C@@H]2CCC[N@H+]3C)s1 ZINC000874821458 656489221 /nfs/dbraw/zinc/48/92/21/656489221.db2.gz PGUGHCAMIWKYKF-CABCVRRESA-N 1 0 383.539 1.450 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)NC[C@@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1C ZINC000875633714 656551722 /nfs/dbraw/zinc/55/17/22/656551722.db2.gz RCRQHJDQQJBLDI-XJKSGUPXSA-N 1 0 394.313 1.896 20 30 GDEDRO C#CCNC(=O)C1CC[NH+](Cc2cnn3cc(Br)cnc23)CC1 ZINC000876634184 656619726 /nfs/dbraw/zinc/61/97/26/656619726.db2.gz KEHHJAYBXBIBKG-UHFFFAOYSA-N 1 0 376.258 1.453 20 30 GDEDRO O=C(C#CC1CC[NH2+]CC1)N[C@@H]1CCN(c2cccc(Br)c2)C1=O ZINC000877030475 656647679 /nfs/dbraw/zinc/64/76/79/656647679.db2.gz HZGKQHHKUQVMJS-MRXNPFEDSA-N 1 0 390.281 1.674 20 30 GDEDRO C=CCNC(=O)NC(=O)C[NH2+][C@@](C)(CO)Cc1ccc(Br)cc1 ZINC000933436864 657280643 /nfs/dbraw/zinc/28/06/43/657280643.db2.gz IOKYUCFFSVAOFN-MRXNPFEDSA-N 1 0 384.274 1.344 20 30 GDEDRO N#CC1(C[C@@H](O)C[NH2+][C@H](CO)c2ccccc2I)CC1 ZINC000934826223 657379449 /nfs/dbraw/zinc/37/94/49/657379449.db2.gz KUYRAMQDITUKBK-BXUZGUMPSA-N 1 0 386.233 1.969 20 30 GDEDRO N#CC1(C[C@H](O)C[NH+]2CCC(NS(=O)(=O)c3cccs3)CC2)CCC1 ZINC000885935200 657588437 /nfs/dbraw/zinc/58/84/37/657588437.db2.gz FMLVKKVCYYNJCL-HNNXBMFYSA-N 1 0 383.539 1.936 20 30 GDEDRO C[C@@H](NC(=O)COc1ccc(C#N)c(Br)c1)[C@H]1C[N@H+](C)CCN1C ZINC000896532665 658785366 /nfs/dbraw/zinc/78/53/66/658785366.db2.gz CQBFNPXXMYZXFL-MLGOLLRUSA-N 1 0 395.301 1.450 20 30 GDEDRO [NH3+][C@@H]1CN(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)C[C@H]1C(F)(F)F ZINC000903572263 659345074 /nfs/dbraw/zinc/34/50/74/659345074.db2.gz LSJALOIFYTXFFI-QWWZWVQMSA-N 1 0 384.248 1.892 20 30 GDEDRO C#CCSCC(=O)Nc1cccc(S(=O)(=O)NCCCC[NH+](C)C)c1 ZINC000908077286 659865706 /nfs/dbraw/zinc/86/57/06/659865706.db2.gz YDKUKYRYHPRSMT-UHFFFAOYSA-N 1 0 383.539 1.612 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)NCC1([NH3+])CC1 ZINC000911503889 660009002 /nfs/dbraw/zinc/00/90/02/660009002.db2.gz DAGLATPCAGDCQB-UHFFFAOYSA-N 1 0 384.249 1.710 20 30 GDEDRO Cc1c(C(=O)NCC#CC[NH+](C)C)nnn1-c1ccccc1Br ZINC000913524719 660085212 /nfs/dbraw/zinc/08/52/12/660085212.db2.gz ZLJARBNGWLGEDT-UHFFFAOYSA-N 1 0 376.258 1.633 20 30 GDEDRO N#Cc1c(Cl)nc(Cl)cc1C(F)(F)N1CC(=O)NC2(CC[NH2+]CC2)C1 ZINC001164390326 718808791 /nfs/dbraw/zinc/80/87/91/718808791.db2.gz NYWHBKKOXPWNQY-UHFFFAOYSA-N 1 0 390.221 1.863 20 30 GDEDRO CNC(=O)C[N@@H+]1CCCC12CCN(c1nc(SC)nc(Cl)c1C#N)CC2 ZINC001164687316 719694211 /nfs/dbraw/zinc/69/42/11/719694211.db2.gz RVYMERCAFLQUOM-UHFFFAOYSA-N 1 0 394.932 1.904 20 30 GDEDRO Cc1ccnc(N2CCc3c(nnn3C)[C@H]2COCC[NH+]2CCCC2)c1C#N ZINC001164716054 720170290 /nfs/dbraw/zinc/17/02/90/720170290.db2.gz XGLQPGBZJSUEGD-GOSISDBHSA-N 1 0 381.484 1.606 20 30 GDEDRO C[NH+]1CCC(CN2C(=O)CC[C@@H]3[C@H]2CCN3c2ncnc(Cl)c2C#N)CC1 ZINC001164828271 720303376 /nfs/dbraw/zinc/30/33/76/720303376.db2.gz ZPIHBQYYDLNAOU-HZPDHXFCSA-N 1 0 388.903 1.913 20 30 GDEDRO N#Cc1cnc(N2CC[C@@H]3[C@@H](C[C@@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)c(C#N)c1 ZINC001164744985 720820351 /nfs/dbraw/zinc/82/03/51/720820351.db2.gz VTVAREWTGHTBGP-SLFFLAALSA-N 1 0 388.479 1.796 20 30 GDEDRO COc1ccnc(N2CC[C@@H]3[C@@H](C[C@@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)c1C#N ZINC001164746042 720823226 /nfs/dbraw/zinc/82/32/26/720823226.db2.gz XRVRUGMAKLVEIF-JENIJYKNSA-N 1 0 393.495 1.933 20 30 GDEDRO COc1cc(C#N)nc(N2CC[C@@H]3[C@@H](C[C@@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)c1 ZINC001164739146 720831469 /nfs/dbraw/zinc/83/14/69/720831469.db2.gz HGVNMQDFPJRPSN-XKGZKEIXSA-N 1 0 393.495 1.933 20 30 GDEDRO Cc1cnc(N2CC[C@@H]3[C@H](C[C@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)c(C#N)n1 ZINC001164750406 720843047 /nfs/dbraw/zinc/84/30/47/720843047.db2.gz XKDDGKJXLFIXLL-ZHALLVOQSA-N 1 0 378.484 1.628 20 30 GDEDRO CCOC(=O)c1cc(C#N)c(Cl)nc1N1CC[C@@H]2[C@@H]1CCN2CC[NH+](C)C ZINC001164929454 721856651 /nfs/dbraw/zinc/85/66/51/721856651.db2.gz QEHPDLQRJPZCBU-CVEARBPZSA-N 1 0 391.903 1.998 20 30 GDEDRO N#Cc1cc([N+](=O)[O-])cnc1N1CC[C@@H]2C[N@H+](Cc3cccnc3)CCO[C@@H]2C1 ZINC001164983132 722111759 /nfs/dbraw/zinc/11/17/59/722111759.db2.gz YJMGOEMNEUIXFD-VQIMIIECSA-N 1 0 394.435 1.984 20 30 GDEDRO C=CCOC[C@@H]1CCC[C@]12CN(c1ccc(N3CC[NH+](C)CC3)nn1)CCO2 ZINC001164975639 722167022 /nfs/dbraw/zinc/16/70/22/722167022.db2.gz ILIAJQKHMDWSTG-RXVVDRJESA-N 1 0 387.528 1.807 20 30 GDEDRO N#Cc1ccc(C(=O)N2C[C@H]3CCN(c4cc[nH+]cc4-c4nn[nH]n4)C[C@H]3C2)[nH]1 ZINC001571293872 946118233 /nfs/dbraw/zinc/11/82/33/946118233.db2.gz UNGVTAXIYQVRBF-OLZOCXBDSA-N 1 0 389.423 1.060 20 30 GDEDRO N#Cc1ccccc1C[NH2+][C@@H]1CC[C@H](CNC(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1 ZINC001571298168 946208461 /nfs/dbraw/zinc/20/84/61/946208461.db2.gz BBGBSADRACCXAY-SUMWQHHRSA-N 1 0 390.451 1.755 20 30 GDEDRO C[C@H]1C[C@@H]([NH2+]Cc2ccccc2C#N)CCN1C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001571299097 946238535 /nfs/dbraw/zinc/23/85/35/946238535.db2.gz NRJASZBTEFQTFV-GUYCJALGSA-N 1 0 390.451 1.849 20 30 GDEDRO C#CCN(C)c1nnc(-c2ccc(-c3nn[nH]n3)cc2)n1C[C@H](C1CC1)[NH+](C)C ZINC001573282329 946691578 /nfs/dbraw/zinc/69/15/78/946691578.db2.gz IFUYZXZMLUSHNG-QGZVFWFLSA-N 1 0 391.483 1.535 20 30 GDEDRO C#CCN(C(=O)[C@@H]1CC12CC2)C1CCN(c2cc(C)[nH+]cc2-c2nn[nH]n2)CC1 ZINC001573282603 946695878 /nfs/dbraw/zinc/69/58/78/946695878.db2.gz LAIAMGXOHVPIDL-KRWDZBQOSA-N 1 0 391.479 1.801 20 30 GDEDRO C#CCCCC(=O)NC[C@]1(C)CN(c2cc(C)[nH+]cc2-c2nn[nH]n2)CCO1 ZINC001573284197 946739988 /nfs/dbraw/zinc/73/99/88/946739988.db2.gz VAXYSZQSULCKJL-LJQANCHMSA-N 1 0 383.456 1.085 20 30 GDEDRO C#CCO[C@@H](C)C(=O)N(CC[N@H+](C)Cc1ccc(-c2nn[nH]n2)s1)C(C)C ZINC001573285086 946769217 /nfs/dbraw/zinc/76/92/17/946769217.db2.gz CPZKQRDKCVGVCA-AWEZNQCLSA-N 1 0 390.513 1.635 20 30 GDEDRO C#CCO[C@@H](C)C(=O)N1CC[C@@H](C[N@H+](C)Cc2ccccc2-c2nn[nH]n2)C1 ZINC001573285191 946770493 /nfs/dbraw/zinc/77/04/93/946770493.db2.gz DYEVJCNTWALOTM-HOTGVXAUSA-N 1 0 382.468 1.185 20 30 GDEDRO C#CCO[C@H](C)C(=O)N(C)C1CC([NH2+]Cc2ccc(-c3nn[nH]n3)cc2F)C1 ZINC001573285599 946783625 /nfs/dbraw/zinc/78/36/25/946783625.db2.gz JDCULUIJONRGTK-UWTIGNOOSA-N 1 0 386.431 1.123 20 30 GDEDRO C#Cc1ccc(C(=O)N[C@@H](C)C[C@H](C)Nc2cc[nH+]cc2-c2nn[nH]n2)cn1 ZINC001573287147 946830779 /nfs/dbraw/zinc/83/07/79/946830779.db2.gz GAXBBNTVDCSQIM-STQMWFEESA-N 1 0 376.424 1.069 20 30 GDEDRO C#Cc1ccc(C(=O)N2CCC[C@H](CNc3cc[nH+]cc3-c3nn[nH]n3)C2)cn1 ZINC001573287701 946845597 /nfs/dbraw/zinc/84/55/97/946845597.db2.gz KLFHMHQNBHAUNA-CQSZACIVSA-N 1 0 388.435 1.024 20 30 GDEDRO C#Cc1ccc(C(=O)N[C@H](C)C[N@H+](C)Cc2ccc(-c3nn[nH]n3)s2)nc1 ZINC001573289417 946884850 /nfs/dbraw/zinc/88/48/50/946884850.db2.gz YXUMYSNIRQIAQJ-GFCCVEGCSA-N 1 0 381.465 1.555 20 30 GDEDRO C#Cc1cncc(C(=O)N2CCC[C@H]2C[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)c1 ZINC001573291972 946926054 /nfs/dbraw/zinc/92/60/54/946926054.db2.gz MEWGWMWAUYFHDH-IBGZPJMESA-N 1 0 387.447 1.637 20 30 GDEDRO C=C(Br)C[NH2+]C1CCN(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)CC1 ZINC001573293149 946948485 /nfs/dbraw/zinc/94/84/85/946948485.db2.gz NCZAUZWQMWCFMK-UHFFFAOYSA-N 1 0 380.250 1.298 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC[C@@]2(CC[N@H+](Cc3ccc(-c4nn[nH]n4)s3)C2)C1 ZINC001573566905 947033359 /nfs/dbraw/zinc/03/33/59/947033359.db2.gz HHYFSNMJGXYWFT-UGSOOPFHSA-N 1 0 385.497 1.902 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)NC[C@H](C)C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1 ZINC001573295959 947033881 /nfs/dbraw/zinc/03/38/81/947033881.db2.gz WUFFWCARHGCCIF-JLSDUUJJSA-N 1 0 384.484 1.690 20 30 GDEDRO C=C(Cl)C[N@@H+]1CC[C@@]2(C1)CCCN(C(=O)c1ccc(-c3nn[nH]n3)[nH]1)C2 ZINC001573296053 947037055 /nfs/dbraw/zinc/03/70/55/947037055.db2.gz YJOKVKWFPPFYSL-QGZVFWFLSA-N 1 0 375.864 1.875 20 30 GDEDRO C=C1CC(C)(C(=O)N(C)C[C@H](O)C[NH2+]Cc2cc(F)ccc2-c2nn[nH]n2)C1 ZINC001573298789 947083239 /nfs/dbraw/zinc/08/32/39/947083239.db2.gz RYSJTECULQSZNT-OAHLLOKOSA-N 1 0 388.447 1.271 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@H]1CC12CC[NH+](Cc1ccc(F)c(-c3nn[nH]n3)c1)CC2 ZINC001573575340 947136427 /nfs/dbraw/zinc/13/64/27/947136427.db2.gz XILRVQPCFZVHFM-WBMJQRKESA-N 1 0 383.431 1.636 20 30 GDEDRO C[C@H](C#N)C(=O)NC[C@H]([NH2+]Cc1ccccc1-c1nn[nH]n1)c1ccccc1 ZINC001573576330 947151691 /nfs/dbraw/zinc/15/16/91/947151691.db2.gz HERZUFAICXNRTB-KDOFPFPSSA-N 1 0 375.436 1.973 20 30 GDEDRO C=CC(C)(C)C(=O)N[C@H]1CC[N@H+](Cc2ccc(-c3nn[nH]n3)s2)C[C@@H]1O ZINC001573305706 947159183 /nfs/dbraw/zinc/15/91/83/947159183.db2.gz TXBFXSDMRGLEGR-STQMWFEESA-N 1 0 376.486 1.192 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)NC[C@H]([NH2+]Cc1ccc(-c2nn[nH]n2)s1)C1CC1 ZINC001573309516 947204143 /nfs/dbraw/zinc/20/41/43/947204143.db2.gz JRYRNNQRYDZUSL-SUMWQHHRSA-N 1 0 376.486 1.240 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N1C[C@@H](C)[C@H](CCNc2cc(C)[nH+]cc2-c2nn[nH]n2)C1 ZINC001573309953 947212381 /nfs/dbraw/zinc/21/23/81/947212381.db2.gz QGCMRMVVEQXFMZ-WAWZGNHOSA-N 1 0 399.499 1.216 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N1CC[C@@H](CN(C)c2cc(C)[nH+]cc2-c2nn[nH]n2)C1 ZINC001573310016 947216226 /nfs/dbraw/zinc/21/62/26/947216226.db2.gz QXHYYGABBMTNRO-IFXJQAMLSA-N 1 0 385.472 1.182 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N1CCC[C@@H](CCNc2cc[nH+]cc2-c2nn[nH]n2)C1 ZINC001573310156 947217410 /nfs/dbraw/zinc/21/74/10/947217410.db2.gz UGZUQIQKMXZGQS-LIRRHRJNSA-N 1 0 385.472 1.051 20 30 GDEDRO C[C@@H](C#N)C(=O)N[C@H]1CC[C@H](C[NH2+]Cc2ccc(-c3nn[nH]n3)cc2F)CC1 ZINC001573585413 947254574 /nfs/dbraw/zinc/25/45/74/947254574.db2.gz FRVYNYLRWAPCQJ-XEZPLFJOSA-N 1 0 385.447 1.930 20 30 GDEDRO C=C[C@@H](CC(=O)NC[C@H](C)Nc1cc[nH+]cc1-c1nn[nH]n1)c1ccccc1 ZINC001573316851 947285381 /nfs/dbraw/zinc/28/53/81/947285381.db2.gz ILXCOAMGVCNQNX-GJZGRUSLSA-N 1 0 377.452 1.960 20 30 GDEDRO C=CCCC(=O)N1CC[C@]2(C1)CN(c1cc(C)[nH+]cc1-c1nn[nH]n1)CCO2 ZINC001573330634 947437947 /nfs/dbraw/zinc/43/79/47/947437947.db2.gz ZVNKAZXHKCFNNY-LJQANCHMSA-N 1 0 383.456 1.344 20 30 GDEDRO C=CCCO[C@@H](C)C(=O)N[C@@H](C)C1C[NH+](Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573337455 947518182 /nfs/dbraw/zinc/51/81/82/947518182.db2.gz XVEDSZMQKICKBY-STQMWFEESA-N 1 0 390.513 1.846 20 30 GDEDRO C=CCOCC(=O)NCC1(C)CC[NH+](Cc2cccc(-c3nn[nH]n3)c2)CC1 ZINC001573342882 947547286 /nfs/dbraw/zinc/54/72/86/947547286.db2.gz FVZGBTKFTVSMLK-UHFFFAOYSA-N 1 0 384.484 1.788 20 30 GDEDRO C=CCOCC(=O)N1C[C@H]2CN(c3cc(C)[nH+]cc3-c3nn[nH]n3)C[C@@]2(C)C1 ZINC001573343113 947551680 /nfs/dbraw/zinc/55/16/80/947551680.db2.gz JPWFLHIUSHNGFO-KUHUBIRLSA-N 1 0 383.456 1.057 20 30 GDEDRO C=CCOCCCC(=O)N1C[C@H]([NH2+]Cc2ccc(-c3nn[nH]n3)cc2)C[C@H]1C ZINC001573348114 947579545 /nfs/dbraw/zinc/57/95/45/947579545.db2.gz MHZOQXWYAPIVMQ-CRAIPNDOSA-N 1 0 384.484 1.929 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H]1C[C@H]2CC[C@@H]1[N@@H+]2Cc1ccccc1-c1nn[nH]n1 ZINC001573351441 947615444 /nfs/dbraw/zinc/61/54/44/947615444.db2.gz NHEQMNQQMAPUEJ-DBDQLMEASA-N 1 0 394.479 1.679 20 30 GDEDRO C[C@H]1[C@@H](NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)CCC[N@@H+]1Cc1cccc(C#N)c1 ZINC001575891913 950040753 /nfs/dbraw/zinc/04/07/53/950040753.db2.gz PHFGAIJBXBMJCL-BBRMVZONSA-N 1 0 390.451 1.849 20 30 GDEDRO C[C@H]1[C@@H](NC(=O)c2ccc(C#N)[nH]2)CCC[N@@H+]1Cc1cccc(-c2nn[nH]n2)c1 ZINC001575892234 950057683 /nfs/dbraw/zinc/05/76/83/950057683.db2.gz UQQLXMFMSMSZLR-GUYCJALGSA-N 1 0 390.451 1.849 20 30 GDEDRO C[C@H]1[C@@H]([NH2+]Cc2ccc(C#N)cc2)CCN1C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001575908549 950368966 /nfs/dbraw/zinc/36/89/66/950368966.db2.gz UYIPQVSLCYOHGM-LRDDRELGSA-N 1 0 376.424 1.459 20 30 GDEDRO N#Cc1cc(C(=O)NC2CC(C[NH2+]Cc3ccccc3-c3nn[nH]n3)C2)c[nH]1 ZINC001571120012 952497420 /nfs/dbraw/zinc/49/74/20/952497420.db2.gz HZBVVTRLNCDSGN-UHFFFAOYSA-N 1 0 376.424 1.365 20 30 GDEDRO N#Cc1cc(C(=O)N2CCC([NH2+]Cc3ccccc3-c3nn[nH]n3)CC2)c[nH]1 ZINC001571120889 952510033 /nfs/dbraw/zinc/51/00/33/952510033.db2.gz SMCOHUXACSNTEO-UHFFFAOYSA-N 1 0 376.424 1.461 20 30 GDEDRO N#Cc1c[nH]c(C(=O)N2CC[C@@H]([NH2+]Cc3ccc(F)c(-c4nn[nH]n4)c3)C2)c1 ZINC001571155078 952692348 /nfs/dbraw/zinc/69/23/48/952692348.db2.gz GZRBZLRYRWHAAZ-CYBMUJFWSA-N 1 0 380.387 1.210 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)CNC(=O)c2cccc(Br)c2)CC1 ZINC000171566172 530600650 /nfs/dbraw/zinc/60/06/50/530600650.db2.gz LAJDPXUZHKWFQY-UHFFFAOYSA-N 1 0 380.286 1.946 20 30 GDEDRO C#CCOc1ccc(Br)cc1C[NH2+]CCN1CCCS1(=O)=O ZINC000105474091 530842817 /nfs/dbraw/zinc/84/28/17/530842817.db2.gz LRQYNXOKTVHRCQ-UHFFFAOYSA-N 1 0 387.299 1.586 20 30 GDEDRO C[NH+]=C(NCCNS(C)(=O)=O)N(C)Cc1ccc(Br)s1 ZINC000115175910 530897940 /nfs/dbraw/zinc/89/79/40/530897940.db2.gz OQBBESLYJSRFSL-UHFFFAOYSA-N 1 0 383.337 1.067 20 30 GDEDRO C[NH+]1CCN(CCNS(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)CC1 ZINC000189100657 530906998 /nfs/dbraw/zinc/90/69/98/530906998.db2.gz RKUPVYISIQJRNY-UHFFFAOYSA-N 1 0 376.404 1.103 20 30 GDEDRO C[C@H](Sc1nnnn1CC[NH+](C)C)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000125871451 531011866 /nfs/dbraw/zinc/01/18/66/531011866.db2.gz WESAEEIEBRGULF-JTQLQIEISA-N 1 0 379.877 1.879 20 30 GDEDRO C[C@@H](Sc1nnnn1CC[NH+](C)C)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000125871704 531011876 /nfs/dbraw/zinc/01/18/76/531011876.db2.gz WESAEEIEBRGULF-SNVBAGLBSA-N 1 0 379.877 1.879 20 30 GDEDRO CS(=O)(=O)N1CCC[C@@H]1CNC(=[NH2+])NCc1cccc(C(F)(F)F)c1 ZINC000261911954 531101943 /nfs/dbraw/zinc/10/19/43/531101943.db2.gz TWCGBEDOULRLOA-CYBMUJFWSA-N 1 0 378.420 1.534 20 30 GDEDRO C[C@@H](NC(=[NH2+])NC[C@@H](O)CN1CCOCC1)c1ccc(Cl)cc1Cl ZINC000264054125 531166458 /nfs/dbraw/zinc/16/64/58/531166458.db2.gz AAXDRHZRIUAXAI-DGCLKSJQSA-N 1 0 375.300 1.652 20 30 GDEDRO C=CCOc1c(Br)cc(C[NH2+]C[C@H]2CC(C(N)=O)=NO2)cc1OC ZINC000276463353 531209018 /nfs/dbraw/zinc/20/90/18/531209018.db2.gz LNEHPJMJUYWGRZ-LLVKDONJSA-N 1 0 398.257 1.742 20 30 GDEDRO COCC[NH+]1CCC(NC(=O)COc2cccc(Br)c2C#N)CC1 ZINC000449801782 531477635 /nfs/dbraw/zinc/47/76/35/531477635.db2.gz FRFFUZLOACUSHO-UHFFFAOYSA-N 1 0 396.285 1.927 20 30 GDEDRO C[NH2+]C[C@@H]1CCCN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C1 ZINC000415278118 531470834 /nfs/dbraw/zinc/47/08/34/531470834.db2.gz GAGCDCALFIXVEP-NSHDSACASA-N 1 0 379.258 1.717 20 30 GDEDRO COCC[N@@H+]1CCC[C@H]1CNC(=O)COc1cccc(Br)c1C#N ZINC000449845006 531478159 /nfs/dbraw/zinc/47/81/59/531478159.db2.gz YFPFRQCXQFFVFL-ZDUSSCGKSA-N 1 0 396.285 1.927 20 30 GDEDRO C[C@@H](O)C[N@H+](C)C1CCN(S(=O)(=O)c2ccc(CC#N)cc2Cl)CC1 ZINC000451015935 531532277 /nfs/dbraw/zinc/53/22/77/531532277.db2.gz PUAFHLRIPMJOTG-CYBMUJFWSA-N 1 0 385.917 1.872 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)N[C@H](C)C[NH2+]C ZINC000659752181 531558885 /nfs/dbraw/zinc/55/88/85/531558885.db2.gz LIOGDJLSOXOKAL-LLVKDONJSA-N 1 0 386.265 1.827 20 30 GDEDRO CC[C@@H]1CN(S(=O)(=O)c2ccc(CC#N)cc2Cl)CCN1C[C@@H](C)O ZINC000451274406 531579619 /nfs/dbraw/zinc/57/96/19/531579619.db2.gz XHDAOTKFSHVZKO-UKRRQHHQSA-N 1 0 385.917 1.872 20 30 GDEDRO C[C@H](NS(=O)(=O)c1cccc(Br)c1C#N)[C@@H]1CN(C)CCO1 ZINC000588120515 531648931 /nfs/dbraw/zinc/64/89/31/531648931.db2.gz OIMDBJSIOOTUSQ-GWCFXTLKSA-N 1 0 388.287 1.318 20 30 GDEDRO C=CC[C@@]1(C(=O)NCCNC(=O)c2ccc(Br)cc2)CCC[NH2+]1 ZINC000662521211 531683854 /nfs/dbraw/zinc/68/38/54/531683854.db2.gz NYRCJFXSXREZQJ-KRWDZBQOSA-N 1 0 380.286 1.993 20 30 GDEDRO CN(CCC#N)C[C@H](O)C[NH2+]CCc1ccc(I)s1 ZINC000562985635 531793775 /nfs/dbraw/zinc/79/37/75/531793775.db2.gz BZICDYCBLXTTFF-LLVKDONJSA-N 1 0 393.294 1.691 20 30 GDEDRO C[NH+](C)CCNC(=O)[C@H](Cc1ccccc1)Nc1nc(C#N)c(Cl)s1 ZINC000596174498 531910807 /nfs/dbraw/zinc/91/08/07/531910807.db2.gz CFLGGNHYOZJURF-ZDUSSCGKSA-N 1 0 377.901 2.369 20 30 GDEDRO N#Cc1cccc(NC(=O)C(=O)NC[C@@H]2CC[N@@H+](C3CC3)C2)c1Br ZINC000419651349 531948220 /nfs/dbraw/zinc/94/82/20/531948220.db2.gz PDSIKTVHWVNSTM-NSHDSACASA-N 1 0 391.269 1.860 20 30 GDEDRO C[NH+](C)C[C@]1(O)CCCN(C(=O)COc2ccc(C#N)c(Br)c2)C1 ZINC000597587561 531948255 /nfs/dbraw/zinc/94/82/55/531948255.db2.gz YMSMSLCPMMMEHE-QGZVFWFLSA-N 1 0 396.285 1.615 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)NC[C@@H]([NH3+])C1CC1 ZINC000419853720 531978434 /nfs/dbraw/zinc/97/84/34/531978434.db2.gz ATZFMVNPLVUIHX-OAHLLOKOSA-N 1 0 398.276 1.956 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)NC[C@@H]1CCC[NH2+]1 ZINC000419886813 531982279 /nfs/dbraw/zinc/98/22/79/531982279.db2.gz CVFPRZMYLXWTTG-AWEZNQCLSA-N 1 0 398.276 1.971 20 30 GDEDRO N#Cc1ccccc1OC[C@@H](O)C[NH2+]CCCn1cc(Br)cn1 ZINC000323918070 532073419 /nfs/dbraw/zinc/07/34/19/532073419.db2.gz LQTTVAQMWJHETQ-HNNXBMFYSA-N 1 0 379.258 1.937 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2C[C@@H]3CCC[C@H]([NH3+])[C@@H]3C2)ccc1Br ZINC000332395251 532184360 /nfs/dbraw/zinc/18/43/60/532184360.db2.gz YLOFRBHSDZLSPN-ZBINZKHDSA-N 1 0 391.269 1.845 20 30 GDEDRO N#Cc1ccc(NC(=O)N2CC[C@@H](N3CC[NH2+]CC3)C2)cc1Br ZINC000332712465 532207331 /nfs/dbraw/zinc/20/73/31/532207331.db2.gz VDUBWCFMTDJZBO-CQSZACIVSA-N 1 0 378.274 1.832 20 30 GDEDRO CS(=O)(=O)N[C@@H]1CCCC[C@H]1[NH2+]CC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000429715903 532233004 /nfs/dbraw/zinc/23/30/04/532233004.db2.gz JLHSHMJEJCBBQT-HUUCEWRRSA-N 1 0 384.889 1.600 20 30 GDEDRO CC[C@H](C#N)Oc1cccc(C[NH2+]C[C@H]2CNc3c(-c4nn[nH]n4)cnn3C2)c1 ZINC000736308455 598876775 /nfs/dbraw/zinc/87/67/75/598876775.db2.gz DMMLPTHXXYJNEC-LSDHHAIUSA-N 1 0 393.455 1.576 20 30 GDEDRO COc1cc(-c2nn[nH]n2)ccc1OCCO[NH+]=C(N)c1ccc(N(C)C)cc1 ZINC000737033315 598979649 /nfs/dbraw/zinc/97/96/49/598979649.db2.gz VIUBFRXRUYTSFD-UHFFFAOYSA-N 1 0 397.439 1.657 20 30 GDEDRO NC(=[NH+]OCc1ccc(-c2nn[nH]n2)cc1)c1ccc(N2CCC(O)CC2)cc1 ZINC000822846257 599646702 /nfs/dbraw/zinc/64/67/02/599646702.db2.gz SFWDXSBNBAEIMQ-UHFFFAOYSA-N 1 0 393.451 1.665 20 30 GDEDRO COCCN(CCC#N)S(=O)(=O)NC[C@@H](c1ccc(Cl)cc1)[NH+](C)C ZINC000548766339 650563031 /nfs/dbraw/zinc/56/30/31/650563031.db2.gz NDBXJEQFMJKSHJ-INIZCTEOSA-N 1 0 388.921 1.639 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)NCCNC(=O)c2ccc(Br)cc2)CC1 ZINC000066921750 644550087 /nfs/dbraw/zinc/55/00/87/644550087.db2.gz BBTRCHJNAVGZDZ-UHFFFAOYSA-N 1 0 392.297 1.640 20 30 GDEDRO CC[NH+]=C(NCCNc1ncc(Cl)cc1Cl)N1CCN(C(C)=O)CC1 ZINC000103894035 644604184 /nfs/dbraw/zinc/60/41/84/644604184.db2.gz KDRNIYBWWDRNCB-UHFFFAOYSA-N 1 0 387.315 1.930 20 30 GDEDRO CS(=O)(=O)c1cc(CNC(=[NH2+])N2CCSCC2)cc(C(F)(F)F)c1 ZINC000261687692 645115485 /nfs/dbraw/zinc/11/54/85/645115485.db2.gz ATGHHXIOQORRSG-UHFFFAOYSA-N 1 0 381.445 1.972 20 30 GDEDRO CCS[C@@H]1CCC[C@@H](NC(NCC2CCN(S(C)(=O)=O)CC2)=[NH+]C)C1 ZINC000261719263 645116285 /nfs/dbraw/zinc/11/62/85/645116285.db2.gz WJFCHQOTSREWDO-HZPDHXFCSA-N 1 0 390.619 1.887 20 30 GDEDRO N#Cc1cc(Br)cnc1N1CCC[C@H](CNC(=O)[C@@H]2CCC[NH2+]2)C1 ZINC000261753557 645116872 /nfs/dbraw/zinc/11/68/72/645116872.db2.gz VAPUPOVIEDWULT-DOMZBBRYSA-N 1 0 392.301 1.800 20 30 GDEDRO CC[NH+]=C(NC[C@]1(N2CCOCC2)CCSC1)N1CCS[C@@H](CC)C1 ZINC000261938049 645119272 /nfs/dbraw/zinc/11/92/72/645119272.db2.gz MIPNMKIFFNPZJW-FUHWJXTLSA-N 1 0 386.631 1.987 20 30 GDEDRO [NH2+]=C(NCCc1cccc(Br)c1)N1CCN(c2ncccn2)CC1 ZINC000263034132 645144699 /nfs/dbraw/zinc/14/46/99/645144699.db2.gz BQJRSPMKSMVTJI-UHFFFAOYSA-N 1 0 389.301 1.919 20 30 GDEDRO [NH2+]=C(NCCN1CCCS1(=O)=O)NCc1ccc(OC(F)(F)F)cc1 ZINC000304485142 645239451 /nfs/dbraw/zinc/23/94/51/645239451.db2.gz JSWSHTOPEZGXFK-UHFFFAOYSA-N 1 0 380.392 1.025 20 30 GDEDRO CCS(=O)(=O)C[C@H](C)NC(=O)NC1CC[NH+]([C@@H]2CCCC[C@H]2O)CC1 ZINC000330710698 645400322 /nfs/dbraw/zinc/40/03/22/645400322.db2.gz PMCPVFXSVJOUHD-NUEKZKHPSA-N 1 0 375.535 1.081 20 30 GDEDRO CN(CC[N@H+](C)C1CC1)C(=O)C(=O)Nc1cccc(C#N)c1Br ZINC000419736009 645928668 /nfs/dbraw/zinc/92/86/68/645928668.db2.gz WQWAJIIBEKSAEB-UHFFFAOYSA-N 1 0 379.258 1.812 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)NCC[NH2+]CC ZINC000419874961 645933080 /nfs/dbraw/zinc/93/30/80/645933080.db2.gz OAAMRDHWYLBSPD-UHFFFAOYSA-N 1 0 386.265 1.829 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)N[C@H]1CC[NH2+]C1 ZINC000419876868 645933767 /nfs/dbraw/zinc/93/37/67/645933767.db2.gz IIYQNPHLTSNLPX-ZDUSSCGKSA-N 1 0 384.249 1.581 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2CC[C@H]3CC[C@@H](C2)[NH2+]3)cc1Br ZINC000591298119 652159717 /nfs/dbraw/zinc/15/97/17/652159717.db2.gz PIQVRLPIUCMBSQ-YPMHNXCESA-N 1 0 377.242 1.612 20 30 GDEDRO CCO[C@@H]1CN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C[C@H]1C[NH3+] ZINC000593771588 652247993 /nfs/dbraw/zinc/24/79/93/652247993.db2.gz WXSITANSFMIJSP-BXUZGUMPSA-N 1 0 395.257 1.081 20 30 GDEDRO N#Cc1ccc(OCC(=O)N[C@H](CO)C[NH+]2CCCC2)cc1Br ZINC000603052821 652673489 /nfs/dbraw/zinc/67/34/89/652673489.db2.gz MZBJKXGGSCPMEI-ZDUSSCGKSA-N 1 0 382.258 1.272 20 30 GDEDRO CN1CC[C@@H]([NH+]2CCC(Nc3cc(C#N)c(Br)cn3)CC2)C1=O ZINC000603393822 652709849 /nfs/dbraw/zinc/70/98/49/652709849.db2.gz ACUVNLCPRLKVLQ-CQSZACIVSA-N 1 0 378.274 1.823 20 30 GDEDRO N#Cc1cc(Br)cnc1N[C@@H]1CCC[N@H+](CCN2CCOCC2)C1 ZINC000603423944 652714684 /nfs/dbraw/zinc/71/46/84/652714684.db2.gz RQEIUNWDUNDEIP-MRXNPFEDSA-N 1 0 394.317 1.924 20 30 GDEDRO C=CCOc1c(Cl)cc(C[NH2+]CC2(O)CCS(=O)(=O)CC2)cc1OC ZINC000623429290 653004343 /nfs/dbraw/zinc/00/43/43/653004343.db2.gz WOISFTDBVIVABB-UHFFFAOYSA-N 1 0 389.901 1.943 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)N1C[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000633031300 653422233 /nfs/dbraw/zinc/42/22/33/653422233.db2.gz UKCFMPAPJQRLJB-BETUJISGSA-N 1 0 394.269 1.915 20 30 GDEDRO C=CC[C@H](CO)C[NH2+][C@@H](C)c1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1 ZINC000775421822 654666218 /nfs/dbraw/zinc/66/62/18/654666218.db2.gz KTXFBAHOUXIMGJ-KBPBESRZSA-N 1 0 390.527 1.247 20 30 GDEDRO C#CCC[NH+]1CCC(NC(=O)CN(C)C(=O)c2ccc(Br)o2)CC1 ZINC000743489107 654717076 /nfs/dbraw/zinc/71/70/76/654717076.db2.gz DOKVRXNNPBEJGA-UHFFFAOYSA-N 1 0 396.285 1.718 20 30 GDEDRO C#CC[N@H+]1CCC[C@@H]1COC(=O)[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1 ZINC000756545992 655022106 /nfs/dbraw/zinc/02/21/06/655022106.db2.gz XWFLNERRMDMCNQ-UKRRQHHQSA-N 1 0 384.885 1.648 20 30 GDEDRO NS(=O)(=O)c1ccc(C=NNCC[NH+]2CCCCC2)cc1Br ZINC000807964382 655094811 /nfs/dbraw/zinc/09/48/11/655094811.db2.gz GMWVUDFIWVCXIW-UHFFFAOYSA-N 1 0 389.319 1.506 20 30 GDEDRO C#CCC[NH+]1CCC(NC(=O)c2ccc(I)cn2)CC1 ZINC000836716498 655152246 /nfs/dbraw/zinc/15/22/46/655152246.db2.gz WUKCHABJLJZNCR-UHFFFAOYSA-N 1 0 383.233 1.904 20 30 GDEDRO CCOC(=O)c1c(NC(=O)N[C@H]2C[NH2+]C[C@H]2C#N)sc2c1CCSC2 ZINC000841161084 655311185 /nfs/dbraw/zinc/31/11/85/655311185.db2.gz WXCVNVFOXKOWCH-KOLCDFICSA-N 1 0 380.495 1.947 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)Nc1cc(Br)cnc1-n1cccn1 ZINC000841186679 655312777 /nfs/dbraw/zinc/31/27/77/655312777.db2.gz JZCHYWDNDQUPHX-SKDRFNHKSA-N 1 0 376.218 1.263 20 30 GDEDRO COC(=O)c1cc(NC(=O)N[C@H]2C[NH2+]C[C@@H]2C#N)cc(Br)c1F ZINC000841215581 655314724 /nfs/dbraw/zinc/31/47/24/655314724.db2.gz PHUUBVNNWFPLIQ-CPCISQLKSA-N 1 0 385.193 1.608 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)c1cc(=O)c2cc(Br)ccc2[nH]1 ZINC000818605978 655377399 /nfs/dbraw/zinc/37/73/99/655377399.db2.gz ANUXTTMBZWUPHZ-UHFFFAOYSA-N 1 0 376.254 1.976 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N(C)C[C@@H]2CCC[N@H+](C)C2)s1 ZINC000820024368 655401411 /nfs/dbraw/zinc/40/14/11/655401411.db2.gz ZIPCIHWWIYZNHH-CQSZACIVSA-N 1 0 385.555 1.555 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@H]2CCC[C@@H]([NH+](C)C)C2)s1 ZINC000820620776 655413031 /nfs/dbraw/zinc/41/30/31/655413031.db2.gz KVKKEQOOFMAOJB-UONOGXRCSA-N 1 0 385.555 1.744 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@@H]2C[N@H+](C3CC3)C[C@@H]2C)s1 ZINC000820831376 655417822 /nfs/dbraw/zinc/41/78/22/655417822.db2.gz JZEFDQLVGIHETB-SWLSCSKDSA-N 1 0 383.539 1.354 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@@H]2CCC[N@@H+](C(C)C)C2)s1 ZINC000822007117 655439116 /nfs/dbraw/zinc/43/91/16/655439116.db2.gz DLNMRWBHEVUPAH-CQSZACIVSA-N 1 0 385.555 1.744 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCC[C@@H]([NH+](C)C)CC2)s1 ZINC000822434953 655445318 /nfs/dbraw/zinc/44/53/18/655445318.db2.gz NQGPMWYDKDECTC-CQSZACIVSA-N 1 0 385.555 1.698 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1C ZINC000824552890 655477358 /nfs/dbraw/zinc/47/73/58/655477358.db2.gz YYYIYWMIMOTSQG-UHFFFAOYSA-N 1 0 391.269 1.639 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[C@H]3[C@H](CC[N@H+]3C)C2)s1 ZINC000827211681 655507779 /nfs/dbraw/zinc/50/77/79/655507779.db2.gz KAJQELHOLGIBFV-HIFRSBDPSA-N 1 0 383.539 1.308 20 30 GDEDRO C[NH+]=C(NCCOc1cccc(Cl)c1Cl)NCCN1CCOCC1 ZINC000849063583 655517216 /nfs/dbraw/zinc/51/72/16/655517216.db2.gz KAKJDOVRDDTJLB-UHFFFAOYSA-N 1 0 375.300 1.869 20 30 GDEDRO CC(=O)N[C@H](C(=O)NC1(C#N)CC[NH+](C)CC1)c1cccc(Br)c1 ZINC000865197656 655914351 /nfs/dbraw/zinc/91/43/51/655914351.db2.gz FHBIVTBIMGGUMD-HNNXBMFYSA-N 1 0 393.285 1.730 20 30 GDEDRO C#CCN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc2c(c1)sc(=O)n2C ZINC000922024732 656442765 /nfs/dbraw/zinc/44/27/65/656442765.db2.gz IINUGEBTQBJHTQ-UHFFFAOYSA-N 1 0 379.507 1.318 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@@H]2CC[N@H+](CC3CC3)C2)s1 ZINC000874445809 656469751 /nfs/dbraw/zinc/46/97/51/656469751.db2.gz LOGNCUZEDNMYMW-CQSZACIVSA-N 1 0 383.539 1.355 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)Cc2csc(S[C@@H](CC)C(N)=O)n2)CC1 ZINC000878750331 656746107 /nfs/dbraw/zinc/74/61/07/656746107.db2.gz AVJANGXRKDSXFI-AWEZNQCLSA-N 1 0 382.555 1.808 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)N[C@@H]1C[NH2+]C[C@H]1C ZINC000927810932 656840547 /nfs/dbraw/zinc/84/05/47/656840547.db2.gz PRLBIKVDJLKXRF-ZWNOBZJWSA-N 1 0 382.258 1.677 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)NC[C@@H]1C[NH2+]C[C@H]1C ZINC000927814470 656841600 /nfs/dbraw/zinc/84/16/00/656841600.db2.gz CEMDSSKQTGFKCR-NEPJUHHUSA-N 1 0 396.285 1.924 20 30 GDEDRO C[C@H]1CN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC[C@H]1C[NH3+] ZINC000927891086 656851792 /nfs/dbraw/zinc/85/17/92/656851792.db2.gz LVXFDCVGEBLWGD-QWRGUYRKSA-N 1 0 379.258 1.703 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)c2nscc2I)CC1 ZINC000928648764 656920124 /nfs/dbraw/zinc/92/01/24/656920124.db2.gz BRQVUEBIUVHNCU-UHFFFAOYSA-N 1 0 375.235 1.575 20 30 GDEDRO C#CCN(C(=O)C(=O)N[C@@H]1CC[C@H]2SCCS[C@@H]12)C1CC[NH+](C)CC1 ZINC000930561047 657034344 /nfs/dbraw/zinc/03/43/44/657034344.db2.gz SYWKHRJKEVTLNA-OAGGEKHMSA-N 1 0 381.567 1.038 20 30 GDEDRO N#CCSCCC[NH+]1CCN(CCNS(=O)(=O)c2ccccc2)CC1 ZINC000931127131 657072187 /nfs/dbraw/zinc/07/21/87/657072187.db2.gz CAYJOSUTWAOMFF-UHFFFAOYSA-N 1 0 382.555 1.229 20 30 GDEDRO C#CCN(C(=O)C(=O)NCc1ccc(Br)cn1)C1CC[NH+](C)CC1 ZINC000931150925 657074218 /nfs/dbraw/zinc/07/42/18/657074218.db2.gz KUQWPQNEFDIRSQ-UHFFFAOYSA-N 1 0 393.285 1.016 20 30 GDEDRO C[NH+]1CCC(C#N)(NC(=O)C[C@H]2c3cc(Br)ccc3NC2=O)CC1 ZINC000932177668 657155936 /nfs/dbraw/zinc/15/59/36/657155936.db2.gz BVHFJGLMXNAUFY-ZDUSSCGKSA-N 1 0 391.269 1.979 20 30 GDEDRO N#Cc1c(Br)cccc1S(=O)(=O)N(CC[NH3+])CC(F)(F)F ZINC000883471694 657289793 /nfs/dbraw/zinc/28/97/93/657289793.db2.gz WDNJWIXVMVGCAT-UHFFFAOYSA-N 1 0 386.193 1.832 20 30 GDEDRO C#CC[C@H]1CC[N@@H+](CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)C1 ZINC000886360276 657645878 /nfs/dbraw/zinc/64/58/78/657645878.db2.gz SSGNGTLCXHXOQV-ZDUSSCGKSA-N 1 0 383.901 1.874 20 30 GDEDRO C#CC[NH+]1CCC(Nc2c(F)cc(S(N)(=O)=O)cc2Br)CC1 ZINC000895808835 658730651 /nfs/dbraw/zinc/73/06/51/658730651.db2.gz UAYFNGLYCXTMLN-UHFFFAOYSA-N 1 0 390.278 1.745 20 30 GDEDRO CC[NH+]1CCC(NC(=O)CON=C(N)c2ccc(Br)cn2)CC1 ZINC000902598931 659264985 /nfs/dbraw/zinc/26/49/85/659264985.db2.gz TUINVMRILXRNDC-UHFFFAOYSA-N 1 0 384.278 1.082 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)N[C@H]1C[C@H](C[NH3+])C1 ZINC000911560090 660010731 /nfs/dbraw/zinc/01/07/31/660010731.db2.gz KGAZIWUPABTDIN-YEORSEQZSA-N 1 0 398.276 1.956 20 30 GDEDRO CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)NCC#CC[NH+](C)C ZINC000913515451 660084776 /nfs/dbraw/zinc/08/47/76/660084776.db2.gz XSGDPNMAZLMEQO-MRXNPFEDSA-N 1 0 381.929 1.873 20 30 GDEDRO Cc1ccnc(N2CCc3c(nnn3C)[C@@H]2COCC[NH+]2CCCC2)c1C#N ZINC001164716056 720170303 /nfs/dbraw/zinc/17/03/03/720170303.db2.gz XGLQPGBZJSUEGD-SFHVURJKSA-N 1 0 381.484 1.606 20 30 GDEDRO Cc1ccc(N2CCc3c(nnn3C)[C@@H]2COCC[NH+]2CCCC2)nc1C#N ZINC001164719231 720180005 /nfs/dbraw/zinc/18/00/05/720180005.db2.gz VFCOWGIZAFVAMQ-SFHVURJKSA-N 1 0 381.484 1.606 20 30 GDEDRO Cc1cc(N2CC[C@@H]3[C@H](C[C@@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)nc(C#N)n1 ZINC001164748354 720833595 /nfs/dbraw/zinc/83/35/95/720833595.db2.gz UIYSPYBLAXWCNW-FGTMMUONSA-N 1 0 378.484 1.628 20 30 GDEDRO Cn1cc(C[N@@H+]2CC[C@H]3CN(c4nc(C#N)c(C#N)nc4Cl)C[C@@H]3C2)cn1 ZINC001164762488 721134909 /nfs/dbraw/zinc/13/49/09/721134909.db2.gz CRIKIQZDOWCJJE-KBPBESRZSA-N 1 0 382.859 1.565 20 30 GDEDRO C=CCNC(=O)c1cccnc1N1CC[N@@H+]2C[C@H](OCc3cccnc3)C[C@@H]2C1 ZINC001164878408 721143022 /nfs/dbraw/zinc/14/30/22/721143022.db2.gz QAQHWLMXPNJETG-RTBURBONSA-N 1 0 393.491 1.872 20 30 GDEDRO C[NH+](C)CCOCc1ncn2c1CN(c1nnc(Cl)cc1C#N)CCC2 ZINC001165001047 722251957 /nfs/dbraw/zinc/25/19/57/722251957.db2.gz ZWHXWWRVQPCBFM-UHFFFAOYSA-N 1 0 375.864 1.687 20 30 GDEDRO N#Cc1cccc(C[NH2+]C[C@@H]2CCCCN2C(=O)c2cc(-c3nn[nH]n3)c[nH]2)c1 ZINC001571299000 946235465 /nfs/dbraw/zinc/23/54/65/946235465.db2.gz NCORGAWDNWXYGL-KRWDZBQOSA-N 1 0 390.451 1.851 20 30 GDEDRO C#CCCCCC(=O)N1CCCC[C@H]1CNc1cc(C)[nH+]cc1-c1nn[nH]n1 ZINC001573282812 946699158 /nfs/dbraw/zinc/69/91/58/946699158.db2.gz BEHNDQKVKKWMBW-INIZCTEOSA-N 1 0 381.484 1.979 20 30 GDEDRO C#CCOCCC(=O)N1C[C@H]([NH2+]Cc2cc(-c3nn[nH]n3)ccc2F)C[C@H]1C ZINC001573287599 946840765 /nfs/dbraw/zinc/84/07/65/946840765.db2.gz NWWUHFPHCOFEPO-CZUORRHYSA-N 1 0 386.431 1.125 20 30 GDEDRO C#CCO[C@@H](C)C(=O)NC[C@@H](C)[N@H+](CC)Cc1ccc(-c2nn[nH]n2)c(F)c1 ZINC001573287639 946844170 /nfs/dbraw/zinc/84/41/70/946844170.db2.gz ORQJTBPBFKGKGS-KGLIPLIRSA-N 1 0 388.447 1.371 20 30 GDEDRO C#CCOCCC(=O)N[C@@H]1CCC[C@@H]([NH2+]Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573288030 946854599 /nfs/dbraw/zinc/85/45/99/946854599.db2.gz RPNZFVDTTDBJNZ-ZIAGYGMSSA-N 1 0 388.497 1.485 20 30 GDEDRO C#Cc1ccc(C(=O)N(C)CCC[NH2+]Cc2ccccc2-c2nn[nH]n2)cn1 ZINC001573288059 946856667 /nfs/dbraw/zinc/85/66/67/946856667.db2.gz HVUNLUGNHBHWQP-UHFFFAOYSA-N 1 0 375.436 1.495 20 30 GDEDRO C#Cc1ccc(C(=O)N[C@@H]2[C@H]3CN(c4cc(C)[nH+]cc4-c4nn[nH]n4)C[C@H]32)cc1 ZINC001573291021 946914524 /nfs/dbraw/zinc/91/45/24/946914524.db2.gz VURZCSFLGPFZIJ-DZFIZOCASA-N 1 0 385.431 1.416 20 30 GDEDRO C#Cc1cncc(C(=O)N[C@H](C)[C@@H](C)[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)c1 ZINC001573292082 946929354 /nfs/dbraw/zinc/92/93/54/946929354.db2.gz OIXQHXXEFWCGKX-ZIAGYGMSSA-N 1 0 375.436 1.540 20 30 GDEDRO C#Cc1cncc(C(=O)N[C@@](C)(CNc2cc[nH+]cc2-c2nn[nH]n2)C2CC2)c1 ZINC001573292574 946936633 /nfs/dbraw/zinc/93/66/33/946936633.db2.gz XZPDVMPWAZKXDX-FQEVSTJZSA-N 1 0 388.435 1.071 20 30 GDEDRO C[C@H](C#N)C(=O)N1CC2(C1)CCC[N@H+](Cc1cc(-c3nn[nH]n3)ccc1F)C2 ZINC001573560630 946953298 /nfs/dbraw/zinc/95/32/98/946953298.db2.gz DXAXPILVNPLQFQ-CYBMUJFWSA-N 1 0 383.431 1.590 20 30 GDEDRO C=C(C)CC[NH2+]CCCOC1CCN(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)CC1 ZINC001573293694 946964835 /nfs/dbraw/zinc/96/48/35/946964835.db2.gz GOCRUUNHVJVHNT-UHFFFAOYSA-N 1 0 387.488 1.762 20 30 GDEDRO C=C(C)CC[NH2+][C@@H]1CN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)C[C@H]1c1cnn(C)c1 ZINC001573293715 946964854 /nfs/dbraw/zinc/96/48/54/946964854.db2.gz HSUKTQBZANAOHZ-WMLDXEAASA-N 1 0 395.471 1.092 20 30 GDEDRO C=C(C)C[NH2+]C[C@@H]1CN(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C[C@H]1C(F)(F)F ZINC001573294259 946983838 /nfs/dbraw/zinc/98/38/38/946983838.db2.gz ZXRPSUJOIWXISO-VXGBXAGGSA-N 1 0 383.378 1.611 20 30 GDEDRO C=C(Cl)C[NH2+][C@@H]1CCC[C@H]2CN(C(=O)c3ccc(-c4nn[nH]n4)[nH]3)C[C@H]21 ZINC001573294801 946998682 /nfs/dbraw/zinc/99/86/82/946998682.db2.gz HHHJINXMZBWAEW-YNEHKIRRSA-N 1 0 375.864 1.778 20 30 GDEDRO C[C@H](C#N)C(=O)N1CC2(C1)CC[NH+](Cc1cc(F)ccc1-c1nn[nH]n1)CC2 ZINC001573565818 947017073 /nfs/dbraw/zinc/01/70/73/947017073.db2.gz WJOABSFUADDFAV-CYBMUJFWSA-N 1 0 383.431 1.590 20 30 GDEDRO C=C1CC(C)(C(=O)N(C)CCOCC[NH2+]Cc2cccc(-c3nn[nH]n3)c2)C1 ZINC001573298577 947076675 /nfs/dbraw/zinc/07/66/75/947076675.db2.gz QACYXPBNKZTWEB-UHFFFAOYSA-N 1 0 384.484 1.788 20 30 GDEDRO C[C@H](C#N)C(=O)N1C[C@H]2C[N@H+](Cc3ccc(F)c(-c4nn[nH]n4)c3)C[C@@]2(C)C1 ZINC001573569779 947076796 /nfs/dbraw/zinc/07/67/96/947076796.db2.gz FHOIGTALLCLBDT-TVZGQMOCSA-N 1 0 383.431 1.446 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CC[C@@H](C)C[C@H]1C[NH2+]Cc1ccc(-c2nn[nH]n2)c(F)c1 ZINC001573571112 947100628 /nfs/dbraw/zinc/10/06/28/947100628.db2.gz ZHPLBHJAIPFLSI-IPYPFGDCSA-N 1 0 385.447 1.882 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@@H](C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1F)C1CCCC1 ZINC001573573064 947119257 /nfs/dbraw/zinc/11/92/57/947119257.db2.gz LXOWQNXILJMKCY-PXAZEXFGSA-N 1 0 385.447 1.930 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@@H+]2Cc1ccc(-c2nn[nH]n2)s1 ZINC001573309078 947190783 /nfs/dbraw/zinc/19/07/83/947190783.db2.gz CJSUERYQPGPSSE-ZLJVHPLZSA-N 1 0 388.497 1.477 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N[C@H](C[NH2+]Cc1ccc(-c2nn[nH]n2)s1)C(C)(C)C ZINC001573309885 947212401 /nfs/dbraw/zinc/21/24/01/947212401.db2.gz PJTQNICPTCKTDM-RDTXWAMCSA-N 1 0 392.529 1.876 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N1CCC[C@H]([N@H+](C)Cc2ccccc2-c2nn[nH]n2)C1 ZINC001573309994 947212865 /nfs/dbraw/zinc/21/28/65/947212865.db2.gz QUSPIRXGOPGPIG-JXFKEZNVSA-N 1 0 384.484 1.617 20 30 GDEDRO C[C@@H](C#N)C(=O)N[C@@H]1Cc2ccccc2[C@H]1[NH2+]Cc1cccc(-c2nn[nH]n2)c1 ZINC001573584972 947240739 /nfs/dbraw/zinc/24/07/39/947240739.db2.gz IGCTTYWTQIYAGX-MJXNMMHHSA-N 1 0 387.447 1.898 20 30 GDEDRO C=CCC1(C(=O)N[C@@H](C)CN(C)c2cc[nH+]cc2-c2nn[nH]n2)CCOCC1 ZINC001573326125 947368606 /nfs/dbraw/zinc/36/86/06/947368606.db2.gz LNYCEBQCDLRLSU-AWEZNQCLSA-N 1 0 385.472 1.576 20 30 GDEDRO C=CCCC(=O)N1CCO[C@@H]([C@H](C)[NH2+]Cc2cc(F)ccc2-c2nn[nH]n2)C1 ZINC001573328710 947411477 /nfs/dbraw/zinc/41/14/77/947411477.db2.gz AFKNPDBHMAPJOP-SUMWQHHRSA-N 1 0 388.447 1.678 20 30 GDEDRO C=CCCOCC(=O)N1CCC[C@H]1C[NH2+]Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001573336175 947504237 /nfs/dbraw/zinc/50/42/37/947504237.db2.gz KIFPNZNOJCMCIB-INIZCTEOSA-N 1 0 388.447 1.679 20 30 GDEDRO C=CCCOCC(=O)N1CCCC[C@H]1C[NH2+]Cc1cccc(-c2nn[nH]n2)c1 ZINC001573336705 947508355 /nfs/dbraw/zinc/50/83/55/947508355.db2.gz QJVUTVBPRVOKSI-SFHVURJKSA-N 1 0 384.484 1.930 20 30 GDEDRO C=CCOCC(=O)N[C@H]1CC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2F)[C@@H]1CC ZINC001573342732 947544131 /nfs/dbraw/zinc/54/41/31/947544131.db2.gz BINWKIQCSNPKOK-DLBZAZTESA-N 1 0 388.447 1.678 20 30 GDEDRO C=CCOCC[NH+]1CCC(C2(NC(=O)c3ccc(-c4nn[nH]n4)[nH]3)CC2)CC1 ZINC001573349165 947591039 /nfs/dbraw/zinc/59/10/39/947591039.db2.gz ZNNOYQUQEWAXNX-UHFFFAOYSA-N 1 0 385.472 1.372 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H](CNc1cc(C)[nH+]cc1-c1nn[nH]n1)C(C)(C)C ZINC001573350891 947605551 /nfs/dbraw/zinc/60/55/51/947605551.db2.gz KUMMXKIQMRRKTR-COXVUDFISA-N 1 0 399.499 1.526 20 30 GDEDRO C[C@@H]1[C@H]([NH2+]CC#Cc2ccccc2)CCN1C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001575902071 950252200 /nfs/dbraw/zinc/25/22/00/950252200.db2.gz RYKXIFWYLSCPCP-RHSMWYFYSA-N 1 0 375.436 1.439 20 30 GDEDRO C[C@H]1[C@H]([NH2+]Cc2ccc(C#N)cc2)CCN1C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001575905423 950293465 /nfs/dbraw/zinc/29/34/65/950293465.db2.gz CJSIMSNERYOXOT-BLLLJJGKSA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@@H]1[C@@H]([NH2+]Cc2ccc(-c3nn[nH]n3)s2)CCN1C(=O)c1c[nH]c(C#N)c1 ZINC001575907391 950334817 /nfs/dbraw/zinc/33/48/17/950334817.db2.gz NVZCCOCIPLDRDI-YGRLFVJLSA-N 1 0 382.453 1.521 20 30 GDEDRO C[C@@H](CN(C)C(=O)c1cc(C#N)c[nH]1)[NH2+]Cc1cc(-c2nn[nH]n2)ccc1F ZINC001574746730 950395289 /nfs/dbraw/zinc/39/52/89/950395289.db2.gz OPXMRMMMPVFRBB-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H](CNC(=O)c1cc(-c2nn[nH]n2)c[nH]1)C[NH2+]Cc1cc(F)ccc1C#N ZINC001575082238 951732966 /nfs/dbraw/zinc/73/29/66/951732966.db2.gz WGYWDMJOGUOXJU-NSHDSACASA-N 1 0 382.403 1.361 20 30 GDEDRO C[C@H](C[NH2+]Cc1ccc(-c2nn[nH]n2)c(F)c1)N(C)C(=O)c1ccc(C#N)[nH]1 ZINC001575091647 951780770 /nfs/dbraw/zinc/78/07/70/951780770.db2.gz TYCYKYQXUWZBDG-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C=C(Br)C[NH2+][C@H]1C[C@@H](C)N(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001571152178 952681549 /nfs/dbraw/zinc/68/15/49/952681549.db2.gz CUBTUCWUFJOYJH-KOLCDFICSA-N 1 0 380.250 1.296 20 30 GDEDRO C[C@@H](O)C[NH+]1CCC(CN(C)S(=O)(=O)c2ccc(C#N)c(Cl)c2)CC1 ZINC000161462478 530560928 /nfs/dbraw/zinc/56/09/28/530560928.db2.gz OGILVXOIEPLVNG-CYBMUJFWSA-N 1 0 385.917 1.925 20 30 GDEDRO C[NH+]=C(NCC1CC1)N1CCN(c2ncc(Br)c(OC)n2)CC1 ZINC000261706105 531096809 /nfs/dbraw/zinc/09/68/09/531096809.db2.gz JNXIRBNHMRIWQU-UHFFFAOYSA-N 1 0 383.294 1.355 20 30 GDEDRO CC[NH+]=C(NCc1ccc(S(N)(=O)=O)s1)N1CCS[C@@H](C(C)C)C1 ZINC000261796032 531099025 /nfs/dbraw/zinc/09/90/25/531099025.db2.gz QXPPPSHIJTXCBO-CYBMUJFWSA-N 1 0 390.600 1.934 20 30 GDEDRO C[NH+]=C(NCc1cc(Br)c2c(c1)OCCO2)NC[C@@H]1CCOC1 ZINC000262804685 531131226 /nfs/dbraw/zinc/13/12/26/531131226.db2.gz NBWHTTJFSOPZJE-NSHDSACASA-N 1 0 384.274 1.922 20 30 GDEDRO C[NH+]=C(NCC(=O)NC1CC1)N[C@@H]1CCN(c2ccc(Br)cc2)C1 ZINC000262915213 531134364 /nfs/dbraw/zinc/13/43/64/531134364.db2.gz KFLOEGLLJQOGBI-CQSZACIVSA-N 1 0 394.317 1.471 20 30 GDEDRO CS(=O)(=O)c1ccc(N(CC[NH3+])Cc2nc(C#N)cs2)c([N+](=O)[O-])c1 ZINC000520558504 531230654 /nfs/dbraw/zinc/23/06/54/531230654.db2.gz LEQMKOAPZCLEET-UHFFFAOYSA-N 1 0 381.439 1.292 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)NCc2ccccc2C[N@H+]2CC[C@@H](O)C2)s1 ZINC000435434467 531262648 /nfs/dbraw/zinc/26/26/48/531262648.db2.gz YIHMFSUCMYBQTC-OAHLLOKOSA-N 1 0 377.491 1.665 20 30 GDEDRO N#Cc1ccc(Cl)c(S(=O)(=O)NCCC[N@H+]2CCC[C@H](C(N)=O)C2)c1 ZINC000475762596 531303090 /nfs/dbraw/zinc/30/30/90/531303090.db2.gz ZOIGWQDRPASQHH-ZDUSSCGKSA-N 1 0 384.889 1.077 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(C)s1 ZINC000294075608 531461401 /nfs/dbraw/zinc/46/14/01/531461401.db2.gz WHAZYATXYQHBER-OAHLLOKOSA-N 1 0 383.539 1.281 20 30 GDEDRO C[NH+](C)CCN1C[C@H](C(=O)N[C@H](C#N)c2ccccc2Br)CC1=O ZINC000610429124 531500842 /nfs/dbraw/zinc/50/08/42/531500842.db2.gz VFDVZMJWLKJUEI-IUODEOHRSA-N 1 0 393.285 1.540 20 30 GDEDRO Cc1ccc(S(=O)(=O)NCC[NH2+]Cc2cnc3c(C#N)cnn3c2)s1 ZINC000583752830 531591169 /nfs/dbraw/zinc/59/11/69/531591169.db2.gz DFSUFTKKZXEUQA-UHFFFAOYSA-N 1 0 376.467 1.039 20 30 GDEDRO CNS(=O)(=O)C[C@@H]1CCC[N@@H+]1CCC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000494751629 531620897 /nfs/dbraw/zinc/62/08/97/531620897.db2.gz GTNAIVRBCTYFHF-AWEZNQCLSA-N 1 0 384.889 1.554 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1[NH2+]CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 ZINC000451609950 531645767 /nfs/dbraw/zinc/64/57/67/531645767.db2.gz XFBJJXQGZXXLIA-KGLIPLIRSA-N 1 0 387.889 1.462 20 30 GDEDRO Cc1c(NC(=O)C(=O)N2C[C@H]3CC[N@@H+](C)[C@H]3C2)ccc(Br)c1C#N ZINC000571996044 531955685 /nfs/dbraw/zinc/95/56/85/531955685.db2.gz JXOHSCRYCJYIQC-ABAIWWIYSA-N 1 0 391.269 1.730 20 30 GDEDRO CNS(=O)(=O)C[C@@H]1CCCN(CC(=O)Nc2cc(Cl)ccc2C#N)C1 ZINC000599691309 532036179 /nfs/dbraw/zinc/03/61/79/532036179.db2.gz DOGZORIYNVPONC-GFCCVEGCSA-N 1 0 384.889 1.411 20 30 GDEDRO N#CC1(C[C@@H](O)C[NH2+]CCNS(=O)(=O)c2cccc(Cl)c2Cl)CC1 ZINC000600742439 532052437 /nfs/dbraw/zinc/05/24/37/532052437.db2.gz WDWDMLKSXAMKHI-LLVKDONJSA-N 1 0 392.308 1.916 20 30 GDEDRO Cc1c(NC(=O)C(=O)N[C@@H]2CC[N@@H+](C3CC3)C2)ccc(Br)c1C#N ZINC000425733549 532147425 /nfs/dbraw/zinc/14/74/25/532147425.db2.gz BWBYPPKGNPOPQF-LLVKDONJSA-N 1 0 391.269 1.921 20 30 GDEDRO COCC[N@H+](C)CCNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1C ZINC000425749741 532149287 /nfs/dbraw/zinc/14/92/87/532149287.db2.gz XBLMMMRVCLWIGH-UHFFFAOYSA-N 1 0 397.273 1.262 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2CCC[C@]3(CC[NH2+]C3)C2)ccc1Br ZINC000331560983 532149455 /nfs/dbraw/zinc/14/94/55/532149455.db2.gz NITLANDKJACCGT-QGZVFWFLSA-N 1 0 391.269 1.861 20 30 GDEDRO N#Cc1cccc(S(=O)(=O)CC[NH2+]CCn2cc(Br)cn2)c1 ZINC000389982433 532296904 /nfs/dbraw/zinc/29/69/04/532296904.db2.gz KZTVQANYLATUQT-UHFFFAOYSA-N 1 0 383.271 1.581 20 30 GDEDRO Cn1cc(C[N@@H+]2CCC[C@H](N3CCCS3(=O)=O)C2)c(-c2ccc(C#N)cc2)n1 ZINC000366102650 570690266 /nfs/dbraw/zinc/69/02/66/570690266.db2.gz GSYUGDGMYLTPSK-IBGZPJMESA-N 1 0 399.520 1.959 20 30 GDEDRO CN(C)c1nccc(N=NC2CC[NH+](Cc3ccc(-c4nn[nH]n4)cc3)CC2)n1 ZINC000736780083 598825001 /nfs/dbraw/zinc/82/50/01/598825001.db2.gz SZUMDGQWQADYDH-UHFFFAOYSA-N 1 0 392.471 1.787 20 30 GDEDRO C[NH+](C)CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)c1ccc(C#N)nc1 ZINC000736767633 599006111 /nfs/dbraw/zinc/00/61/11/599006111.db2.gz RTYSHVOSMAEQIT-UHFFFAOYSA-N 1 0 376.424 1.337 20 30 GDEDRO N#Cc1ccccc1N1CC[NH+](CCOc2cccc(-c3nn[nH]n3)c2)CC1 ZINC000737726998 598252071 /nfs/dbraw/zinc/25/20/71/598252071.db2.gz AUFFCLKGCZLFIL-UHFFFAOYSA-N 1 0 375.436 1.939 20 30 GDEDRO N#Cc1ccc([C@@H](O)C[NH+]2CCN(c3ccccc3-c3nn[nH]n3)CC2)cc1 ZINC000822825681 606859799 /nfs/dbraw/zinc/85/97/99/606859799.db2.gz LFFCGBLQUDWGOX-IBGZPJMESA-N 1 0 375.436 1.594 20 30 GDEDRO C#CCC[NH+]1CCC(NC(=O)C(C)(C)Oc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000819693112 607042424 /nfs/dbraw/zinc/04/24/24/607042424.db2.gz NSOCJUGQZSHKNO-UHFFFAOYSA-N 1 0 382.468 1.628 20 30 GDEDRO N#Cc1ccc(CN2CC[N@H+](Cc3ccc(-c4nn[nH]n4)cc3)C[C@@H](O)C2)cc1 ZINC000826385153 607958865 /nfs/dbraw/zinc/95/88/65/607958865.db2.gz ZOESTKVWQFHNBW-FQEVSTJZSA-N 1 0 389.463 1.417 20 30 GDEDRO C[C@@H]([NH2+]CCS(=O)(=O)c1ccc(C#N)cc1)c1cccc(-c2nn[nH]n2)c1 ZINC000824599504 608483244 /nfs/dbraw/zinc/48/32/44/608483244.db2.gz PTOJHLDKJNEIRR-CYBMUJFWSA-N 1 0 382.449 1.863 20 30 GDEDRO C=CCNC(=O)C[NH2+]Cc1cccc(OCc2cccc(-c3nn[nH]n3)c2)c1 ZINC000823919462 609187618 /nfs/dbraw/zinc/18/76/18/609187618.db2.gz GNKLTCQJWIYNPC-UHFFFAOYSA-N 1 0 378.436 1.838 20 30 GDEDRO C[NH+]1CCC(C#N)(NC(=O)COc2ccc(I)cc2)CC1 ZINC000535686937 650253585 /nfs/dbraw/zinc/25/35/85/650253585.db2.gz UJBYARSVFJOWGO-UHFFFAOYSA-N 1 0 399.232 1.774 20 30 GDEDRO C[NH+]1CCC(C#N)(NC(=O)CCNS(=O)(=O)c2ccccc2Cl)CC1 ZINC000555457940 650691509 /nfs/dbraw/zinc/69/15/09/650691509.db2.gz WXWZNJNMEQDPSQ-UHFFFAOYSA-N 1 0 384.889 1.113 20 30 GDEDRO COC[C@@H](C)NC(=[NH2+])NCc1ccc(Br)cc1N1CCOCC1 ZINC000119553938 644659317 /nfs/dbraw/zinc/65/93/17/644659317.db2.gz HAJXYDBLMXUJBW-GFCCVEGCSA-N 1 0 385.306 1.725 20 30 GDEDRO C[C@@H](C#N)Oc1ccc(C[NH2+]C[C@@H](O)CS(=O)(=O)c2cccs2)cc1 ZINC000129444864 644734203 /nfs/dbraw/zinc/73/42/03/644734203.db2.gz BNPMJAZHJBMFLQ-DZGCQCFKSA-N 1 0 380.491 1.963 20 30 GDEDRO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N(C)Cc1ccc(F)cc1 ZINC000130337495 644738622 /nfs/dbraw/zinc/73/86/22/644738622.db2.gz PLZHPWWNUWPOML-UHFFFAOYSA-N 1 0 388.534 1.212 20 30 GDEDRO C[NH+]=C(NC[C@@H]1C[C@@H]1C)N1CCN(c2ncc(Br)c(OC)n2)CC1 ZINC000261725430 645116237 /nfs/dbraw/zinc/11/62/37/645116237.db2.gz LCABMJNHRHZFDC-RYUDHWBXSA-N 1 0 397.321 1.601 20 30 GDEDRO C[NH+]=C(NCCOc1ccc(S(C)(=O)=O)cc1)N1CCSC(C)(C)C1 ZINC000262035655 645121092 /nfs/dbraw/zinc/12/10/92/645121092.db2.gz XPMSCAMJSHTLAI-UHFFFAOYSA-N 1 0 385.555 1.872 20 30 GDEDRO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N[C@@H]1CC[C@@H]2CCC[C@@H]2C1 ZINC000262789166 645139106 /nfs/dbraw/zinc/13/91/06/645139106.db2.gz NJTHDXFATWHWAS-ARFHVFGLSA-N 1 0 388.603 1.499 20 30 GDEDRO C#C[C@H](NC(NCCN1CCOCC1)=[NH+]C)c1ccc(Br)cc1 ZINC000263168765 645148377 /nfs/dbraw/zinc/14/83/77/645148377.db2.gz RQCULCUMPXSXAJ-INIZCTEOSA-N 1 0 379.302 1.621 20 30 GDEDRO Cc1ccc(Br)c(S(=O)(=O)NCCNC(=[NH2+])NC2CCC2)c1 ZINC000263191150 645148941 /nfs/dbraw/zinc/14/89/41/645148941.db2.gz VSMBACRJAYNWLQ-UHFFFAOYSA-N 1 0 389.319 1.493 20 30 GDEDRO CCS(=O)(=O)C1CCN(C(=O)NC[C@H]2C[N@H+](CC(C)C)CCO2)CC1 ZINC000331307402 645496355 /nfs/dbraw/zinc/49/63/55/645496355.db2.gz WIABDLNIJUBSDP-HNNXBMFYSA-N 1 0 375.535 1.156 20 30 GDEDRO CC(C)[NH+]1CCC(NC(=O)Cn2cc(Br)cc(C#N)c2=O)CC1 ZINC000515504950 648497727 /nfs/dbraw/zinc/49/77/27/648497727.db2.gz BSSIGRJUEJJJQU-UHFFFAOYSA-N 1 0 381.274 1.471 20 30 GDEDRO CN(CCC#N)C[C@@H](O)C[NH2+][C@@H]1CCN(c2ccc(Cl)cc2Cl)C1=O ZINC000571636680 651080170 /nfs/dbraw/zinc/08/01/70/651080170.db2.gz LJFZBYPRKVUDDB-DZGCQCFKSA-N 1 0 385.295 1.895 20 30 GDEDRO N#Cc1c(Br)cccc1S(=O)(=O)N1CC[C@H]2C[NH2+]C[C@H]2CC1 ZINC000574755673 651565962 /nfs/dbraw/zinc/56/59/62/651565962.db2.gz BOOQNTBWVUUANU-TXEJJXNPSA-N 1 0 384.299 1.941 20 30 GDEDRO N#Cc1ccc(NC(=O)N2CCN3C(=O)[C@H]([NH3+])C[C@H]3C2)cc1Br ZINC000574824271 651572639 /nfs/dbraw/zinc/57/26/39/651572639.db2.gz UJLDMLQJCQHIDN-WCQYABFASA-N 1 0 378.230 1.096 20 30 GDEDRO C[NH+](C)C1CCN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC1 ZINC000590218166 652126359 /nfs/dbraw/zinc/12/63/59/652126359.db2.gz MMIUAJNTIYLFNX-UHFFFAOYSA-N 1 0 379.258 1.812 20 30 GDEDRO CN(C(=O)[C@H]([NH3+])CCCCC#N)[C@@H](C(N)=O)c1cccc(Br)c1 ZINC000594445866 652286128 /nfs/dbraw/zinc/28/61/28/652286128.db2.gz LQWHCBUJWCARFP-ZIAGYGMSSA-N 1 0 381.274 1.845 20 30 GDEDRO Cc1c2cc(C#N)ccc2sc1S(=O)(=O)NCCN1CC[NH+](C)CC1 ZINC000594772454 652359992 /nfs/dbraw/zinc/35/99/92/652359992.db2.gz ZFZLJMJZTRAAQV-UHFFFAOYSA-N 1 0 378.523 1.607 20 30 GDEDRO N#Cc1cc(Br)ccc1CC(=O)N1CC[C@@H]([N@@H+]2CC[C@H](O)C2)C1 ZINC000599939032 652519023 /nfs/dbraw/zinc/51/90/23/652519023.db2.gz FVAAJYIAQOHPBB-CVEARBPZSA-N 1 0 378.270 1.531 20 30 GDEDRO C[N@@H+]1CC[C@@H](Cn2nnnc2Sc2cc(C#N)c(Br)cn2)C1 ZINC000603314479 652697538 /nfs/dbraw/zinc/69/75/38/652697538.db2.gz SMQJEGOGBHQIPJ-SECBINFHSA-N 1 0 380.275 1.805 20 30 GDEDRO CC(=NNC(=S)NCCC[NH+](C)C)c1cccc(S(=O)(=O)N(C)C)c1 ZINC000731930464 654454692 /nfs/dbraw/zinc/45/46/92/654454692.db2.gz ZLGBACNUPQCYLL-UHFFFAOYSA-N 1 0 385.559 1.077 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)N[C@@H](C[NH+]1CCCC1)c1ccccc1 ZINC000787749436 654972044 /nfs/dbraw/zinc/97/20/44/654972044.db2.gz CTDYXJQHXVMTFI-HNNXBMFYSA-N 1 0 380.286 1.965 20 30 GDEDRO C#CCNC(=O)CC[NH2+]Cc1ccc(Br)cc1N1CCOCC1 ZINC000788963666 655010081 /nfs/dbraw/zinc/01/00/81/655010081.db2.gz HBQDSYAKGPRXIP-UHFFFAOYSA-N 1 0 380.286 1.515 20 30 GDEDRO Cc1c(Br)cc(S(C)(=O)=O)cc1C(=O)N[C@H]1C[NH2+]C[C@@H]1C#N ZINC000834483910 655069813 /nfs/dbraw/zinc/06/98/13/655069813.db2.gz AZCCNLPJTCRQAN-ZANVPECISA-N 1 0 386.271 1.002 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)CCC[S@@](=O)c1ccc(Br)cc1 ZINC000834485036 655069998 /nfs/dbraw/zinc/06/99/98/655069998.db2.gz QZMFSBAIUXUSRC-GSCBBHAMSA-N 1 0 384.299 1.565 20 30 GDEDRO C#CCN1CCN(C(=O)C[NH2+][C@@H](c2cncc(Br)c2)C2CC2)CC1 ZINC000792934391 655101643 /nfs/dbraw/zinc/10/16/43/655101643.db2.gz LPXYZCWSAPDJSU-GOSISDBHSA-N 1 0 391.313 1.662 20 30 GDEDRO C#C[C@@H](NC(=O)NC[C@H]1C[N@@H+](C)CCN1C)c1ccc(Br)cc1 ZINC000836296344 655138755 /nfs/dbraw/zinc/13/87/55/655138755.db2.gz BTUOWUXTJICUPK-JKSUJKDBSA-N 1 0 379.302 1.668 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@@H]1NC(=O)Nc1cnn(-c2ccccc2Br)c1 ZINC000841161154 655311403 /nfs/dbraw/zinc/31/14/03/655311403.db2.gz KLZIBSZLUKLKRH-GWCFXTLKSA-N 1 0 375.230 1.868 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)c1cccn2c(I)cnc12 ZINC000818593102 655376922 /nfs/dbraw/zinc/37/69/22/655376922.db2.gz MFKUGGSSGOBWNT-UHFFFAOYSA-N 1 0 396.232 1.624 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@H]2C[C@H](C)[N@@H+](C3CC3)C2)s1 ZINC000820720206 655414332 /nfs/dbraw/zinc/41/43/32/655414332.db2.gz FSEKZIZBURVMJI-STQMWFEESA-N 1 0 383.539 1.496 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[C@@]3(CC[N@@H+](C)C3)C2)s1 ZINC000823117706 655456966 /nfs/dbraw/zinc/45/69/66/655456966.db2.gz ZDZCKWBBINJSFO-QGZVFWFLSA-N 1 0 383.539 1.309 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCC[C@H]3C[N@@H+](C)C[C@H]32)s1 ZINC000823800524 655468162 /nfs/dbraw/zinc/46/81/62/655468162.db2.gz DAUZIOLZGFFZLK-DZGCQCFKSA-N 1 0 383.539 1.308 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@H]2C[C@@H]([NH+]3CCCC3)C2)s1 ZINC000824095744 655471595 /nfs/dbraw/zinc/47/15/95/655471595.db2.gz VMTHGAXEONFMRC-OKILXGFUSA-N 1 0 383.539 1.498 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N(C)CC[NH+]2CCCCC2)s1 ZINC000824253606 655473124 /nfs/dbraw/zinc/47/31/24/655473124.db2.gz QTLDMHPJYZESND-UHFFFAOYSA-N 1 0 385.555 1.699 20 30 GDEDRO O=C(C#CC1CC[NH2+]CC1)N1CCNC(=O)[C@H]1c1ccc(Br)cc1 ZINC000852889722 655625436 /nfs/dbraw/zinc/62/54/36/655625436.db2.gz PSRDWLNQCILTDE-QGZVFWFLSA-N 1 0 390.281 1.452 20 30 GDEDRO C[NH+]1CCN(CCCS(=O)(=O)Oc2c(Cl)cc(F)cc2C#N)CC1 ZINC000867510940 656073583 /nfs/dbraw/zinc/07/35/83/656073583.db2.gz TUPNUIYJVZTTHW-UHFFFAOYSA-N 1 0 375.853 1.697 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2C[C@@H]3CCC[C@@H]([NH3+])[C@H]3C2)s1 ZINC000876800295 656631591 /nfs/dbraw/zinc/63/15/91/656631591.db2.gz PSXHBULFLRSGKO-AEGPPILISA-N 1 0 383.539 1.341 20 30 GDEDRO C#CCN(C(=O)C(=O)NCc1ncc(Br)s1)C1CC[NH+](C)CC1 ZINC000931164509 657075252 /nfs/dbraw/zinc/07/52/52/657075252.db2.gz QXBQGNLNWHKZLF-UHFFFAOYSA-N 1 0 399.314 1.078 20 30 GDEDRO C[NH+]1CCC(CNc2ncc(C#N)cc2Br)(N2CCOCC2)CC1 ZINC000882451871 657123127 /nfs/dbraw/zinc/12/31/27/657123127.db2.gz IMKHHIAQFAQJGM-UHFFFAOYSA-N 1 0 394.317 1.924 20 30 GDEDRO N#Cc1ncc(Br)cc1N[C@@H]1CCC[N@H+](CCN2CCOCC2)C1 ZINC000882987389 657261883 /nfs/dbraw/zinc/26/18/83/657261883.db2.gz CMXHICOEWNPGFY-OAHLLOKOSA-N 1 0 394.317 1.924 20 30 GDEDRO C[C@@](CO)(Cc1ccc(Br)cc1)[NH2+]CC(=O)NC1(C#N)CCC1 ZINC000933442120 657281526 /nfs/dbraw/zinc/28/15/26/657281526.db2.gz RIRRYJKDNOOXAB-INIZCTEOSA-N 1 0 380.286 1.895 20 30 GDEDRO C#CCN(C(=O)c1c(I)cnn1C)C1CC[NH+](C)CC1 ZINC000886575878 657676754 /nfs/dbraw/zinc/67/67/54/657676754.db2.gz NOPKYSDBZRMOHM-UHFFFAOYSA-N 1 0 386.237 1.194 20 30 GDEDRO N#Cc1ccc(Cn2cc(CN3CCC[C@H]([NH3+])C3)nn2)c(Br)c1 ZINC000887446580 657783262 /nfs/dbraw/zinc/78/32/62/657783262.db2.gz GCRMQBCPMUMUFE-AWEZNQCLSA-N 1 0 375.274 1.884 20 30 GDEDRO N#Cc1c(Br)cccc1S(=O)(=O)N1C[C@@H](C(F)(F)F)[C@H]([NH3+])C1 ZINC000903573254 659345428 /nfs/dbraw/zinc/34/54/28/659345428.db2.gz TWIIQVNKQZOHER-PSASIEDQSA-N 1 0 398.204 1.831 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)CC[NH2+]C[C@@H]2CCC[C@@H](C(F)(F)F)O2)nc1 ZINC000905567461 659466244 /nfs/dbraw/zinc/46/62/44/659466244.db2.gz OYCRYJWLZIOXSK-STQMWFEESA-N 1 0 377.388 1.817 20 30 GDEDRO C[N@@H+]1C[C@@H]2CN(S(=O)(=O)c3cccc(Br)c3C#N)C[C@]2(C)C1 ZINC000907565253 659785000 /nfs/dbraw/zinc/78/50/00/659785000.db2.gz TZNPZTAQLMVFHB-ABAIWWIYSA-N 1 0 384.299 1.893 20 30 GDEDRO C=C(CC[NH+](C)C)C(=O)NCCNS(=O)(=O)c1ccc(F)cc1Cl ZINC000908039536 659859501 /nfs/dbraw/zinc/85/95/01/659859501.db2.gz JKMYFNGPAALQKO-UHFFFAOYSA-N 1 0 377.869 1.382 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)c1ncc(Br)cc1Br ZINC000913521338 660085003 /nfs/dbraw/zinc/08/50/03/660085003.db2.gz UUIFDTORNHZRPC-UHFFFAOYSA-N 1 0 375.064 1.901 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)[C@@H]1CCN(c2cccc(Br)c2)C1=O ZINC000913517159 660085011 /nfs/dbraw/zinc/08/50/11/660085011.db2.gz VGVDZJHWVZPMDL-HNNXBMFYSA-N 1 0 378.270 1.483 20 30 GDEDRO N#Cc1ccc(C(F)(F)N2Cc3ncnn3C3(CC[NH2+]CC3)C2)nc1Cl ZINC001164414904 718884825 /nfs/dbraw/zinc/88/48/25/718884825.db2.gz AKYSJJGAZBIVAT-UHFFFAOYSA-N 1 0 379.802 1.842 20 30 GDEDRO Cn1nnc2c1CCN(c1cc(CC#N)ccn1)[C@H]2COCC[NH+]1CCCC1 ZINC001164713294 720190628 /nfs/dbraw/zinc/19/06/28/720190628.db2.gz AOUFHDADUULDIT-SFHVURJKSA-N 1 0 381.484 1.492 20 30 GDEDRO COc1cc(N2CC[C@]3(C2)CCC[C@@H](C[NH+]2CCN(C)CC2)O3)ncc1C#N ZINC001164894673 721381935 /nfs/dbraw/zinc/38/19/35/721381935.db2.gz ZXKYFCWKLSOHJL-RXVVDRJESA-N 1 0 385.512 1.727 20 30 GDEDRO C=CCOc1cc(C)nc(N2CCn3cc(CN4CC[NH+](C)CC4)nc3C2)n1 ZINC001164794052 721513768 /nfs/dbraw/zinc/51/37/68/721513768.db2.gz CWBNYRJRHVALAO-UHFFFAOYSA-N 1 0 383.500 1.314 20 30 GDEDRO N#Cc1cccc(C[NH2+]C[C@H]2CCC[C@H]2NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)c1 ZINC001571298123 946207002 /nfs/dbraw/zinc/20/70/02/946207002.db2.gz AFAMVKXFPVBYAX-HZPDHXFCSA-N 1 0 390.451 1.755 20 30 GDEDRO N#Cc1ccc(C(=O)N[C@@H]2CCC[C@H]2C[NH2+]Cc2cccc(-c3nn[nH]n3)c2)[nH]1 ZINC001571298585 946220755 /nfs/dbraw/zinc/22/07/55/946220755.db2.gz HGQUVUOREXIMTJ-DOTOQJQBSA-N 1 0 390.451 1.755 20 30 GDEDRO C#CCCCC(=O)NC1CC(C[NH2+]Cc2cc(-c3nn[nH]n3)ccc2OC)C1 ZINC001573285188 946771727 /nfs/dbraw/zinc/77/17/27/946771727.db2.gz UHDIUXNEHDIBTK-UHFFFAOYSA-N 1 0 382.468 1.663 20 30 GDEDRO C#CCOCCC(=O)N1C[C@@H]([NH2+]Cc2cc(-c3nn[nH]n3)ccc2F)C[C@H]1C ZINC001573287597 946841642 /nfs/dbraw/zinc/84/16/42/946841642.db2.gz NWWUHFPHCOFEPO-CJNGLKHVSA-N 1 0 386.431 1.125 20 30 GDEDRO C#Cc1cncc(C(=O)N(C)CCN(C)c2cc(C)[nH+]cc2-c2nn[nH]n2)c1 ZINC001573290655 946909903 /nfs/dbraw/zinc/90/99/03/946909903.db2.gz NNKBYPDWBYRKTA-UHFFFAOYSA-N 1 0 376.424 1.155 20 30 GDEDRO C#Cc1cncc(C(=O)N[C@H]2C[C@@H]([NH2+]Cc3cc(-c4nn[nH]n4)ccc3F)C2)c1 ZINC001573292033 946927192 /nfs/dbraw/zinc/92/71/92/946927192.db2.gz NBRBWPHLTAYJBY-CALCHBBNSA-N 1 0 391.410 1.433 20 30 GDEDRO C#Cc1cncc(C(=O)N2CC[C@@H]([NH2+]Cc3cccc(-c4nn[nH]n4)c3)[C@H]2C)c1 ZINC001573292250 946930826 /nfs/dbraw/zinc/93/08/26/946930826.db2.gz QVAXOVCBWUHKSC-AUUYWEPGSA-N 1 0 387.447 1.636 20 30 GDEDRO C=C(Br)C[NH2+]C[C@@H]1CCN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1 ZINC001573292798 946940732 /nfs/dbraw/zinc/94/07/32/946940732.db2.gz CKQFQUDAEOZEBE-JTQLQIEISA-N 1 0 380.250 1.155 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC([C@@H]2CCN(c3cc[nH+]cc3-c3nn[nH]n3)C2)CC1 ZINC001573564145 946990179 /nfs/dbraw/zinc/99/01/79/946990179.db2.gz GRKVCSFELQIOQA-DZGCQCFKSA-N 1 0 380.456 1.486 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC2(CC1)CCN(c1cc[nH+]cc1-c1nn[nH]n1)CC2 ZINC001573565175 947000872 /nfs/dbraw/zinc/00/08/72/947000872.db2.gz NVVOWDNSEQDQDV-CQSZACIVSA-N 1 0 380.456 1.630 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC([C@@H](C)[NH2+]Cc2ccc(-c3nn[nH]n3)c(F)c2)CC1 ZINC001573565397 947008559 /nfs/dbraw/zinc/00/85/59/947008559.db2.gz QSODJLDYMKWPEN-CHWSQXEVSA-N 1 0 385.447 1.882 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)NC[C@@H]1CCN(c2cc[nH+]cc2-c2nn[nH]n2)C1 ZINC001573295483 947018985 /nfs/dbraw/zinc/01/89/85/947018985.db2.gz SDMNKALUXWEMTK-ZQIUZPCESA-N 1 0 383.456 1.185 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC[C@H](C[N@H+](C)Cc2ccc(F)c(-c3nn[nH]n3)c2)C1 ZINC001573567942 947060228 /nfs/dbraw/zinc/06/02/28/947060228.db2.gz VDVZHIOJONVWEV-UKRRQHHQSA-N 1 0 385.447 1.836 20 30 GDEDRO C[C@H](C#N)C(=O)N1C[C@]2(C)C[N@H+](Cc3ccc(-c4nn[nH]n4)cc3)C[C@]2(C)C1 ZINC001573570877 947098009 /nfs/dbraw/zinc/09/80/09/947098009.db2.gz WBDYBOSFUONWJH-XMCHAPAWSA-N 1 0 379.468 1.697 20 30 GDEDRO C[C@@H](C#N)C(=O)N[C@@H]1CC[N@H+](Cc2cc(F)ccc2-c2nn[nH]n2)CC1(C)C ZINC001573572420 947113457 /nfs/dbraw/zinc/11/34/57/947113457.db2.gz HKIQOWFEEWWVLL-BLLLJJGKSA-N 1 0 385.447 1.882 20 30 GDEDRO C[C@@H](C#N)C(=O)N[C@H]1CC12CC[NH+](Cc1cc(-c3nn[nH]n3)ccc1F)CC2 ZINC001573574714 947132328 /nfs/dbraw/zinc/13/23/28/947132328.db2.gz UAHQRDSBNNWZAF-LRDDRELGSA-N 1 0 383.431 1.636 20 30 GDEDRO C[C@@H](C#N)C(=O)NCC1(C)CC[NH+](Cc2ccc(-c3nn[nH]n3)cc2F)CC1 ZINC001573576649 947155709 /nfs/dbraw/zinc/15/57/09/947155709.db2.gz IWECZBZUTNAJHX-ZDUSSCGKSA-N 1 0 385.447 1.884 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N1CCC([NH2+]Cc2cc(-c3nn[nH]n3)ccc2F)CC1 ZINC001573310061 947216366 /nfs/dbraw/zinc/21/63/66/947216366.db2.gz SBDUXYUNWBEULF-IBGZPJMESA-N 1 0 388.447 1.414 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N1CCC[C@H]1CN(C)c1cc(C)[nH+]cc1-c1nn[nH]n1 ZINC001573310339 947220308 /nfs/dbraw/zinc/22/03/08/947220308.db2.gz WRDNPAMVXBTCPI-IFXJQAMLSA-N 1 0 385.472 1.324 20 30 GDEDRO C[C@@H](C#N)C(=O)N[C@@H]1Cc2ccccc2[C@H]1[NH2+]Cc1ccccc1-c1nn[nH]n1 ZINC001573584787 947236373 /nfs/dbraw/zinc/23/63/73/947236373.db2.gz FBVMSESQCWNIIS-MJXNMMHHSA-N 1 0 387.447 1.898 20 30 GDEDRO C[C@@H](NC(=O)[C@@H](C)C#N)C1CC[NH+](Cc2ccc(F)c(-c3nn[nH]n3)c2)CC1 ZINC001573585797 947267826 /nfs/dbraw/zinc/26/78/26/947267826.db2.gz WRTJHVIKPXVLNC-QWHCGFSZSA-N 1 0 385.447 1.882 20 30 GDEDRO C=CCC1(C(=O)N[C@@H]2CN(c3cc(C)[nH+]cc3-c3nn[nH]n3)C[C@H]2O)CCCC1 ZINC001573329417 947420241 /nfs/dbraw/zinc/42/02/41/947420241.db2.gz JPABWGMRHZLMJD-NVXWUHKLSA-N 1 0 397.483 1.372 20 30 GDEDRO C=CCCC(=O)N1CC[C@@]2(C1)CN(c1cc(C)[nH+]cc1-c1nn[nH]n1)CCO2 ZINC001573330631 947437773 /nfs/dbraw/zinc/43/77/73/947437773.db2.gz ZVNKAZXHKCFNNY-IBGZPJMESA-N 1 0 383.456 1.344 20 30 GDEDRO C=CCCO[C@@H](C)C(=O)N1CC[C@H]([NH2+]Cc2ccc(F)c(-c3nn[nH]n3)c2)C1 ZINC001573335626 947485088 /nfs/dbraw/zinc/48/50/88/947485088.db2.gz BVICSGGJGTYRIR-ZFWWWQNUSA-N 1 0 388.447 1.678 20 30 GDEDRO C=CCCO[C@@H](C)C(=O)N[C@H]1C[C@H]([NH2+]Cc2ccc(-c3nn[nH]n3)c(F)c2)C1 ZINC001573335845 947490095 /nfs/dbraw/zinc/49/00/95/947490095.db2.gz FHXOJPWNFRKKIT-QEJZJMRPSA-N 1 0 388.447 1.724 20 30 GDEDRO C=CCOCC(=O)N[C@@H]1CC[N@H+](Cc2ccc(-c3nn[nH]n3)s2)[C@@H](C)C1 ZINC001573342975 947549427 /nfs/dbraw/zinc/54/94/27/947549427.db2.gz HVKGABLOZHWGPT-QWHCGFSZSA-N 1 0 376.486 1.600 20 30 GDEDRO C=CCOCC(=O)N1CC[C@H]([NH2+]Cc2ccc(-c3nn[nH]n3)s2)[C@@H](C)C1 ZINC001573344025 947567224 /nfs/dbraw/zinc/56/72/24/947567224.db2.gz WSOMUDLDAGRVDH-JSGCOSHPSA-N 1 0 376.486 1.457 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)N1CCC[C@@H]1C[N@@H+](C)Cc1ccccc1-c1nn[nH]n1 ZINC001573350609 947599159 /nfs/dbraw/zinc/59/91/59/947599159.db2.gz HJAFLNCUTZBSSL-QRQLOZEOSA-N 1 0 396.495 1.881 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)N[C@H](CNc1cc(C)[nH+]cc1-c1nn[nH]n1)C(C)(C)C ZINC001573350894 947605958 /nfs/dbraw/zinc/60/59/58/947605958.db2.gz KUMMXKIQMRRKTR-XOKHGSTOSA-N 1 0 399.499 1.526 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)N(C)CC[N@H+](C)Cc1ccc(-c2nn[nH]n2)s1 ZINC001573351849 947621788 /nfs/dbraw/zinc/62/17/88/947621788.db2.gz WBSOQXOCMBPTDX-KGLIPLIRSA-N 1 0 376.486 1.410 20 30 GDEDRO C[C@H](CNC(=O)c1c[nH]c(C#N)c1)[N@H+](C)Cc1ccc(-c2nn[nH]n2)c(F)c1 ZINC001574983792 950240627 /nfs/dbraw/zinc/24/06/27/950240627.db2.gz RYLXWEXXRZUNBH-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H]1[C@H]([NH2+]Cc2ccc(C#N)s2)CCN1C(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001575907369 950328680 /nfs/dbraw/zinc/32/86/80/950328680.db2.gz NQTWMZFMEKSVLY-GXFFZTMASA-N 1 0 382.453 1.521 20 30 GDEDRO C[C@@H](CN(C)C(=O)c1cc(C#N)c[nH]1)[NH2+]Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001574746818 950400310 /nfs/dbraw/zinc/40/03/10/950400310.db2.gz PUZDZZCTOYZMJB-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H]1[C@@H]([NH2+]Cc2ccccc2C#N)CCN1C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001575910108 950411913 /nfs/dbraw/zinc/41/19/13/950411913.db2.gz JXAXBMXAGWEILO-LRDDRELGSA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@@H](CNC(=O)c1c[nH]c(C#N)c1)C[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001575101732 951864034 /nfs/dbraw/zinc/86/40/34/951864034.db2.gz IYTJNJMFXAVVEX-LLVKDONJSA-N 1 0 382.403 1.361 20 30 GDEDRO C[C@H](C[NH2+]Cc1ccc(F)c(C#N)c1)N(C)C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001575104009 951879653 /nfs/dbraw/zinc/87/96/53/951879653.db2.gz AUPBELGRBUVNEZ-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO N#Cc1ccc(C(=O)N2CCC[C@@H]([NH2+]Cc3cccc(-c4nn[nH]n4)c3)C2)[nH]1 ZINC001571121377 952520290 /nfs/dbraw/zinc/52/02/90/952520290.db2.gz ZWMXBWDFFSCIMR-MRXNPFEDSA-N 1 0 376.424 1.461 20 30 GDEDRO C[NH+]=C(NCCNS(C)(=O)=O)N(C)Cc1ccccc1Br ZINC000172272701 530611100 /nfs/dbraw/zinc/61/11/00/530611100.db2.gz SMLGEXUYJMZZJN-UHFFFAOYSA-N 1 0 377.308 1.006 20 30 GDEDRO C[NH+]=C(NCCc1ccc(Br)cc1)N[C@H]1CCc2ncnn2C1 ZINC000176159258 530678425 /nfs/dbraw/zinc/67/84/25/530678425.db2.gz NLLVYXFURKIZLM-AWEZNQCLSA-N 1 0 377.290 1.763 20 30 GDEDRO C#CCNC(=O)[C@H](C)[N@@H+]1CCC[C@H](C(=O)Nc2ccc(Br)cn2)C1 ZINC000054211591 530700097 /nfs/dbraw/zinc/70/00/97/530700097.db2.gz IPWLLIQIRWNIDK-STQMWFEESA-N 1 0 393.285 1.633 20 30 GDEDRO C#CCNC(=O)[C@H](C)[NH+]1CCC(C(=O)Nc2ccc(Br)cn2)CC1 ZINC000120552436 530942507 /nfs/dbraw/zinc/94/25/07/530942507.db2.gz NLZNPZYEGGWPEH-LBPRGKRZSA-N 1 0 393.285 1.633 20 30 GDEDRO C[NH+]=C(NC[C@@H](O)c1ccc(Cl)c(F)c1)NC[C@H]1CCS(=O)(=O)C1 ZINC000262472667 531121622 /nfs/dbraw/zinc/12/16/22/531121622.db2.gz ZFVHMVPWIYAAIH-QMTHXVAHSA-N 1 0 377.869 1.112 20 30 GDEDRO [NH2+]=C(NCc1ccc(Br)cc1)N1CCN(c2ncccn2)CC1 ZINC000262518563 531123139 /nfs/dbraw/zinc/12/31/39/531123139.db2.gz HONVZIIKWYMRPB-UHFFFAOYSA-N 1 0 375.274 1.876 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2C[C@H]3CCC[C@@H](C2)[NH2+]3)ccc1Br ZINC000521360288 531244525 /nfs/dbraw/zinc/24/45/25/531244525.db2.gz MQLIHWYMYKBVSZ-BETUJISGSA-N 1 0 377.242 1.612 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)NC[C@H]2CC[N@@H+](C3CC3)C2)ccc1Br ZINC000292973772 531393202 /nfs/dbraw/zinc/39/32/02/531393202.db2.gz GZCARQBPWGWOPE-LLVKDONJSA-N 1 0 391.269 1.860 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)C(=O)Nc1cc(F)c(Br)cc1C ZINC000293510386 531425624 /nfs/dbraw/zinc/42/56/24/531425624.db2.gz XZAQOTRYRTVAIY-UHFFFAOYSA-N 1 0 384.249 1.906 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N[C@@H](CC[NH3+])C(F)F)cc1Br ZINC000415790291 531531683 /nfs/dbraw/zinc/53/16/83/531531683.db2.gz PIGPHHHEKCDTSP-JTQLQIEISA-N 1 0 375.173 1.358 20 30 GDEDRO C[C@H](CO)[N@@H+]1CCCN(C(=O)COc2cccc(Br)c2C#N)CC1 ZINC000451080277 531542072 /nfs/dbraw/zinc/54/20/72/531542072.db2.gz BNJQPYZEYIWBCK-CYBMUJFWSA-N 1 0 396.285 1.615 20 30 GDEDRO C[N@H+](CCCO)C1CCN(S(=O)(=O)c2ccc(CC#N)cc2Cl)CC1 ZINC000451230456 531570804 /nfs/dbraw/zinc/57/08/04/531570804.db2.gz BIMOAYXETRANBR-UHFFFAOYSA-N 1 0 385.917 1.873 20 30 GDEDRO C[C@@H](CNC(=O)Cc1ccc(Br)cc1C#N)N1CC[NH+](C)CC1 ZINC000593464117 531835982 /nfs/dbraw/zinc/83/59/82/531835982.db2.gz CPTRBURTHLCSRE-ZDUSSCGKSA-N 1 0 379.302 1.615 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)NC[C@@H](C)C[NH3+] ZINC000419937354 531988792 /nfs/dbraw/zinc/98/87/92/531988792.db2.gz GCJQGRZSOOSOGQ-NSHDSACASA-N 1 0 386.265 1.814 20 30 GDEDRO COc1cc(C#N)ccc1S(=O)(=O)N1CC[C@H](C(F)(F)F)[C@H](C[NH3+])C1 ZINC000599100207 532005282 /nfs/dbraw/zinc/00/52/82/532005282.db2.gz HJFJMXRZVPEZGU-NEPJUHHUSA-N 1 0 377.388 1.715 20 30 GDEDRO C[NH+](C)CCCN(CCC#N)C(=O)C(=O)Nc1cccc(Br)n1 ZINC000285142530 532036417 /nfs/dbraw/zinc/03/64/17/532036417.db2.gz JBIXTNLSOOLQEH-UHFFFAOYSA-N 1 0 382.262 1.477 20 30 GDEDRO CCN(CC)S(=O)(=O)c1ccc(CC[NH2+]C[C@@H](O)CC2(C#N)CC2)s1 ZINC000600720871 532051903 /nfs/dbraw/zinc/05/19/03/532051903.db2.gz IVIYEEHOQINFJI-AWEZNQCLSA-N 1 0 385.555 1.965 20 30 GDEDRO N#Cc1ccccc1OC[C@@H](O)C[NH2+]CCn1cc(Br)ccc1=O ZINC000600740547 532053624 /nfs/dbraw/zinc/05/36/24/532053624.db2.gz WDTSZOVVPPLFHT-HNNXBMFYSA-N 1 0 392.253 1.512 20 30 GDEDRO N#Cc1ccc(OC[C@H](O)C[NH2+]CCCn2cc(Br)cn2)cc1 ZINC000323915921 532073059 /nfs/dbraw/zinc/07/30/59/532073059.db2.gz LACLCRAAJVMUBU-OAHLLOKOSA-N 1 0 379.258 1.937 20 30 GDEDRO N#Cc1cc(S(=O)(=O)NCCC[N@H+]2CCC[C@@H](C(N)=O)C2)ccc1Cl ZINC000608866931 532106137 /nfs/dbraw/zinc/10/61/37/532106137.db2.gz BQNDTQQQONQPMM-GFCCVEGCSA-N 1 0 384.889 1.077 20 30 GDEDRO C=CCN(Cc1ccc(Cl)s1)C(=O)C(=O)NC[C@@H]1C[N@@H+](C)CCN1C ZINC000286886406 532183484 /nfs/dbraw/zinc/18/34/84/532183484.db2.gz IRSPJKXAPULFHD-CYBMUJFWSA-N 1 0 384.933 1.278 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2CC[C@@H]([NH+]3CCCC3)C2)cc1Br ZINC000376688887 532224359 /nfs/dbraw/zinc/22/43/59/532224359.db2.gz QNKPGBPHBALWRR-CQSZACIVSA-N 1 0 391.269 1.956 20 30 GDEDRO C[NH+]1CCC(O)(CNS(=O)(=O)c2cccc(Br)c2C#N)CC1 ZINC000288137298 532266404 /nfs/dbraw/zinc/26/64/04/532266404.db2.gz MZEMAWKAJQKPNW-UHFFFAOYSA-N 1 0 388.287 1.056 20 30 GDEDRO C[C@H]1C[N@@H+](C2CC2)C[C@@H]1NC(=O)C(=O)Nc1ccc(C#N)c(Br)c1 ZINC000288627994 532299675 /nfs/dbraw/zinc/29/96/75/532299675.db2.gz DULXUSRVVMHPIZ-BONVTDFDSA-N 1 0 391.269 1.858 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)c2c(C)oc(-n3cccc3)c2-c2nn[nH]n2)CC1 ZINC000735426177 598361470 /nfs/dbraw/zinc/36/14/70/598361470.db2.gz LMTSAXCXZOFREF-UHFFFAOYSA-N 1 0 381.440 1.939 20 30 GDEDRO C[NH+](C)CCNC(=O)c1cccc(C[NH2+][C@@H](C(=O)[O-])c2cccc(C#N)c2)c1 ZINC000830613909 601304007 /nfs/dbraw/zinc/30/40/07/601304007.db2.gz KOFINNBSAGWSDA-LJQANCHMSA-N 1 0 380.448 1.765 20 30 GDEDRO C[C@@H]([NH2+]CCS(=O)(=O)c1ccc(C#N)cc1)c1ccc(-c2nn[nH]n2)cc1 ZINC000820428707 606307465 /nfs/dbraw/zinc/30/74/65/606307465.db2.gz YWCDJIFWANOZFZ-CYBMUJFWSA-N 1 0 382.449 1.863 20 30 GDEDRO C[C@@H]([NH2+]CCS(=O)(=O)c1ccc(-c2nn[nH]n2)cc1)c1ccc(C#N)cc1 ZINC000820419149 606307552 /nfs/dbraw/zinc/30/75/52/606307552.db2.gz DZMWXUBXIBFULA-CYBMUJFWSA-N 1 0 382.449 1.863 20 30 GDEDRO C[C@@H]([NH2+]CCS(=O)(=O)c1cccc(-c2nn[nH]n2)c1)c1ccc(C#N)cc1 ZINC000824598575 607815161 /nfs/dbraw/zinc/81/51/61/607815161.db2.gz GTLZBWSJHDTXGM-CYBMUJFWSA-N 1 0 382.449 1.863 20 30 GDEDRO C[NH2+]CCCc1[nH]nc(NC(=O)[C@@H](C)Oc2ccc(-c3nn[nH]n3)cc2)c1C#N ZINC000826073328 608019254 /nfs/dbraw/zinc/01/92/54/608019254.db2.gz OAMHBGXUQJANLX-LLVKDONJSA-N 1 0 395.427 1.019 20 30 GDEDRO COCCC[N@H+](CCC(=O)Nc1sccc1C#N)[C@H]1CCS(=O)(=O)C1 ZINC000533520651 650056176 /nfs/dbraw/zinc/05/61/76/650056176.db2.gz MPUCYLGNYDZFDJ-AWEZNQCLSA-N 1 0 385.511 1.474 20 30 GDEDRO COC[C@H](C)NC(=[NH2+])NCc1ccc(Br)cc1N1CCOCC1 ZINC000119553770 644659179 /nfs/dbraw/zinc/65/91/79/644659179.db2.gz HAJXYDBLMXUJBW-LBPRGKRZSA-N 1 0 385.306 1.725 20 30 GDEDRO C[NH+]=C(NCCS(=O)(=O)NCc1ccccc1)N1CCSC(C)(C)C1 ZINC000261797780 645117402 /nfs/dbraw/zinc/11/74/02/645117402.db2.gz GSEINCVEKOBXNN-UHFFFAOYSA-N 1 0 384.571 1.509 20 30 GDEDRO CC[C@@H]1CN(C(NCC2CCN(S(=O)(=O)C(F)F)CC2)=[NH+]C)CCS1 ZINC000261923027 645119422 /nfs/dbraw/zinc/11/94/22/645119422.db2.gz KSWCVHNAFLWYBA-CYBMUJFWSA-N 1 0 398.545 1.654 20 30 GDEDRO CC[NH+]=C(NC[C@]1(N2CCOCC2)CCSC1)N1CCS[C@H](CC)C1 ZINC000261938051 645119459 /nfs/dbraw/zinc/11/94/59/645119459.db2.gz MIPNMKIFFNPZJW-SJLPKXTDSA-N 1 0 386.631 1.987 20 30 GDEDRO C[NH+]=C(NCc1cc(Br)ccc1OC)N1CCO[C@H](COC)C1 ZINC000261939137 645119925 /nfs/dbraw/zinc/11/99/25/645119925.db2.gz MKTPRQREPQBPCP-AWEZNQCLSA-N 1 0 386.290 1.880 20 30 GDEDRO C[NH+]=C(NCc1cn2cc(Cl)ccc2n1)N1CCS(=O)(=O)C(C)(C)C1 ZINC000262001822 645120524 /nfs/dbraw/zinc/12/05/24/645120524.db2.gz UMZUTIUKGYJKLG-UHFFFAOYSA-N 1 0 383.905 1.572 20 30 GDEDRO [NH2+]=C(NCCS(=O)(=O)N1CCSCC1)Nc1cccc2c1CCCC2 ZINC000262518534 645133489 /nfs/dbraw/zinc/13/34/89/645133489.db2.gz HMXIJKZTOZSSPZ-UHFFFAOYSA-N 1 0 382.555 1.671 20 30 GDEDRO [NH2+]=C(NCCNS(=O)(=O)c1cccc(Cl)c1Cl)N1CCSCC1 ZINC000262683866 645135821 /nfs/dbraw/zinc/13/58/21/645135821.db2.gz XRKQNPWQANIRCN-UHFFFAOYSA-N 1 0 397.353 1.635 20 30 GDEDRO CS(=O)(=O)c1ccc(CNC(=[NH2+])N2CCSCC2)cc1C(F)(F)F ZINC000262751330 645137193 /nfs/dbraw/zinc/13/71/93/645137193.db2.gz BZYDWGDXPIPDMT-UHFFFAOYSA-N 1 0 381.445 1.972 20 30 GDEDRO C[NH+]=C(NCCNS(C)(=O)=O)N[C@@H]1CCCN(c2ccccc2Cl)C1 ZINC000262812478 645140723 /nfs/dbraw/zinc/14/07/23/645140723.db2.gz VPDQBTWNEIDHAW-CYBMUJFWSA-N 1 0 387.937 1.023 20 30 GDEDRO CC(C)CCC[C@@H](C)NC(=[NH2+])NCCS(=O)(=O)NC[C@@H]1CCCCO1 ZINC000304763489 645239894 /nfs/dbraw/zinc/23/98/94/645239894.db2.gz WVZDCXBOYJDRBG-CVEARBPZSA-N 1 0 376.567 1.594 20 30 GDEDRO C[C@@H](CNC(=O)c1cc(Br)cnc1N(C)C)N1CC[NH+](C)CC1 ZINC000330771818 645413109 /nfs/dbraw/zinc/41/31/09/645413109.db2.gz VRGSNNRDMNMMPR-LBPRGKRZSA-N 1 0 384.322 1.851 20 30 GDEDRO CN(C[C@@H]1CCC[N@@H+]1C)C(=O)C(=O)Nc1ccc(C#N)c(Br)c1 ZINC000421296740 646002010 /nfs/dbraw/zinc/00/20/10/646002010.db2.gz KFOAWKCVIAKGHT-ZDUSSCGKSA-N 1 0 379.258 1.812 20 30 GDEDRO N#Cc1sccc1N1CCN(S(=O)(=O)C[C@@]23CC[N@H+](C2)CCC3)CC1 ZINC000917185686 660207605 /nfs/dbraw/zinc/20/76/05/660207605.db2.gz KKPZAFWCOOSAEA-KRWDZBQOSA-N 1 0 380.539 1.557 20 30 GDEDRO C[NH+](C)CCOCCNS(=O)(=O)c1cc(Br)cc(C#N)c1 ZINC000471644207 647750386 /nfs/dbraw/zinc/75/03/86/647750386.db2.gz UEKMYNUDDMDEBC-UHFFFAOYSA-N 1 0 376.276 1.177 20 30 GDEDRO N#CCc1ccc(OC[C@H](O)C[NH2+]CCn2cc(Br)cn2)cc1 ZINC000572632763 651100712 /nfs/dbraw/zinc/10/07/12/651100712.db2.gz QLQCYVYRRNWGAP-OAHLLOKOSA-N 1 0 379.258 1.741 20 30 GDEDRO C[C@H](O)C[N@@H+]1CCN(C(=O)Cc2ccc(Br)cc2C#N)[C@@H](C)C1 ZINC000593618186 652224813 /nfs/dbraw/zinc/22/48/13/652224813.db2.gz HCNBYRXXWLNQBE-STQMWFEESA-N 1 0 380.286 1.777 20 30 GDEDRO N#CCCCC[C@H]([NH3+])C(=O)NCCNS(=O)(=O)c1ccc(Cl)cc1F ZINC000594457306 652289737 /nfs/dbraw/zinc/28/97/37/652289737.db2.gz YEGWIWUPCHYUBO-ZDUSSCGKSA-N 1 0 390.868 1.285 20 30 GDEDRO N#Cc1ccc(OCC(=O)N2CC[C@H]([N@@H+]3CC[C@@H](O)C3)C2)cc1Br ZINC000599938454 652518998 /nfs/dbraw/zinc/51/89/98/652518998.db2.gz AVRAFNIWSCFQLH-UONOGXRCSA-N 1 0 394.269 1.367 20 30 GDEDRO Cc1nsc(N2CCN(S(=O)(=O)CCC[NH+]3CCCC3)CC2)c1C#N ZINC000601416733 652578492 /nfs/dbraw/zinc/57/84/92/652578492.db2.gz WSPNXDFMENPHAY-UHFFFAOYSA-N 1 0 383.543 1.261 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)N[C@@H]1CC[NH2+][C@H]1C ZINC000627499994 653076409 /nfs/dbraw/zinc/07/64/09/653076409.db2.gz JPPHGHXXOAOLIE-XHDPSFHLSA-N 1 0 398.276 1.969 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)N[C@@H]1CC[N@@H+](CCCOCC)C[C@@H]1C ZINC000806224751 655061378 /nfs/dbraw/zinc/06/13/78/655061378.db2.gz SIPHXAWSGQTUDW-GXTWGEPZSA-N 1 0 390.322 1.264 20 30 GDEDRO CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@H]2C[NH2+]C[C@@H]2C#N)ccc1Cl ZINC000834495796 655070718 /nfs/dbraw/zinc/07/07/18/655070718.db2.gz ZUHWWEOQPDQCCZ-JSGCOSHPSA-N 1 0 384.889 1.212 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)c1cc([N+](=O)[O-])ccc1I ZINC000834521606 655071716 /nfs/dbraw/zinc/07/17/16/655071716.db2.gz OBMHMGHYRCNDDK-RDDDGLTNSA-N 1 0 386.149 1.041 20 30 GDEDRO Cc1nsc(N2CCN(C(=S)NCC3CC[NH+](C)CC3)CC2)c1C#N ZINC000811711524 655203083 /nfs/dbraw/zinc/20/30/83/655203083.db2.gz IWKXELFRHIUTII-UHFFFAOYSA-N 1 0 378.571 1.662 20 30 GDEDRO C#CC[N@H+](C)CCCNS(=O)(=O)c1ccc(I)cc1 ZINC000815083067 655286170 /nfs/dbraw/zinc/28/61/70/655286170.db2.gz OCKSEPKVFNCOMO-UHFFFAOYSA-N 1 0 392.262 1.525 20 30 GDEDRO C#CC[N@@H+](C)CCCNS(=O)(=O)c1sc(C(=O)OC)c(Cl)c1C ZINC000815083036 655286214 /nfs/dbraw/zinc/28/62/14/655286214.db2.gz MKYRXIWKJOEEKB-UHFFFAOYSA-N 1 0 378.903 1.730 20 30 GDEDRO COc1cc(C[NH2+]C2CCN(S(=O)(=O)C(F)(F)F)CC2)ccc1C#N ZINC000799341350 655289425 /nfs/dbraw/zinc/28/94/25/655289425.db2.gz NJCCPCFRXDPHIX-UHFFFAOYSA-N 1 0 377.388 1.970 20 30 GDEDRO C#CCC[NH+]1CCC(NC(=O)c2c(I)cnn2C)CC1 ZINC000815675415 655301607 /nfs/dbraw/zinc/30/16/07/655301607.db2.gz JRLYVOROUFWUMO-UHFFFAOYSA-N 1 0 386.237 1.242 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)Nc1cnn(-c2ccccc2Br)c1 ZINC000841161158 655311334 /nfs/dbraw/zinc/31/13/34/655311334.db2.gz KLZIBSZLUKLKRH-ZWNOBZJWSA-N 1 0 375.230 1.868 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)Nc1ccnn1Cc1cccc(Br)c1 ZINC000841199770 655313623 /nfs/dbraw/zinc/31/36/23/655313623.db2.gz ZNNJKJPZHAMJQO-TZMCWYRMSA-N 1 0 389.257 1.927 20 30 GDEDRO COC(=O)c1cc(NC(=O)N[C@@H]2C[NH2+]C[C@@H]2C#N)cc(Br)c1F ZINC000841215584 655314911 /nfs/dbraw/zinc/31/49/11/655314911.db2.gz PHUUBVNNWFPLIQ-WRWORJQWSA-N 1 0 385.193 1.608 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N(CC)C2CC[NH+](C)CC2)s1 ZINC000823346533 655461211 /nfs/dbraw/zinc/46/12/11/655461211.db2.gz GJOUJMSBTLZDHJ-UHFFFAOYSA-N 1 0 385.555 1.698 20 30 GDEDRO N#Cc1ccc(OCC(=O)NC[C@H]2C[N@@H+]3CCC[C@@H]3CO2)cc1Br ZINC000825517158 655490293 /nfs/dbraw/zinc/49/02/93/655490293.db2.gz NYIKWBYDNMPUBY-HIFRSBDPSA-N 1 0 394.269 1.679 20 30 GDEDRO N#Cc1c(Br)cccc1OCC(=O)NC[C@@H]1C[N@@H+]2CCC[C@@H]2CO1 ZINC000825516754 655490300 /nfs/dbraw/zinc/49/03/00/655490300.db2.gz AKFKIEOQSXPDTP-CHWSQXEVSA-N 1 0 394.269 1.679 20 30 GDEDRO Cc1ccc(Br)cc1NC(=O)CNC(=O)C#CC1CC[NH2+]CC1 ZINC000852827032 655623706 /nfs/dbraw/zinc/62/37/06/655623706.db2.gz ZHNIBKQQIOKKAT-UHFFFAOYSA-N 1 0 378.270 1.815 20 30 GDEDRO C#CCN(C1CC[NH+](C)CC1)S(=O)(=O)[C@H](CC(=O)OCC)C(F)(F)F ZINC000922022592 656442720 /nfs/dbraw/zinc/44/27/20/656442720.db2.gz OQHJLSKEIIXLGF-CYBMUJFWSA-N 1 0 384.420 1.230 20 30 GDEDRO CC(C)NS(=O)(=O)NCC[NH2+]Cc1cc(C#N)ccc1Br ZINC000922059310 656451609 /nfs/dbraw/zinc/45/16/09/656451609.db2.gz FUBPGQSWCGLFKP-UHFFFAOYSA-N 1 0 375.292 1.243 20 30 GDEDRO C=C(Cl)C[C@@H]([NH3+])C(=O)N1CCC[C@H](NS(=O)(=O)c2cccc(F)c2)C1 ZINC000876645209 656621038 /nfs/dbraw/zinc/62/10/38/656621038.db2.gz HNYDXDOQONXDNH-DZGCQCFKSA-N 1 0 389.880 1.565 20 30 GDEDRO C=C(Cl)C[C@H]([NH3+])C(=O)N1CCC(N(CC(F)(F)F)S(C)(=O)=O)CC1 ZINC000876660815 656622253 /nfs/dbraw/zinc/62/22/53/656622253.db2.gz HUWDREVYHWGGNY-NSHDSACASA-N 1 0 391.843 1.271 20 30 GDEDRO C=C(Cl)C[C@@H]([NH3+])C(=O)N1CCN([C@@H](C(N)=O)c2ccc(Cl)cc2)CC1 ZINC000876875305 656636618 /nfs/dbraw/zinc/63/66/18/656636618.db2.gz RJKHQCAEVZJBCM-HUUCEWRRSA-N 1 0 385.295 1.481 20 30 GDEDRO C=CCS(=O)(=O)CC[NH2+]Cc1ccc(C(=O)OC)c(Br)c1 ZINC000877194130 656659206 /nfs/dbraw/zinc/65/92/06/656659206.db2.gz AQROSOQSWPNMLN-UHFFFAOYSA-N 1 0 376.272 1.926 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)NCC2(n3cc(Br)cn3)CC2)CC1 ZINC000927117870 656795560 /nfs/dbraw/zinc/79/55/60/656795560.db2.gz DAKNOVSXUXGQHS-UHFFFAOYSA-N 1 0 380.290 1.532 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)c2ccc(Br)cc2-n2cncn2)CC1 ZINC000928655317 656920685 /nfs/dbraw/zinc/92/06/85/656920685.db2.gz UDGZAAVIGOFCPM-UHFFFAOYSA-N 1 0 388.269 1.857 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)CC1 ZINC000928658447 656920944 /nfs/dbraw/zinc/92/09/44/656920944.db2.gz SKIAQAMODDVAKS-OAHLLOKOSA-N 1 0 381.523 1.115 20 30 GDEDRO N#Cc1cnc(N2CCC([N@H+]3CCC[C@H]3C(N)=O)CC2)c(Br)c1 ZINC000882125904 657047951 /nfs/dbraw/zinc/04/79/51/657047951.db2.gz PRUOCILXQHKMMV-AWEZNQCLSA-N 1 0 378.274 1.634 20 30 GDEDRO CC[C@@H]1COCCN1CCNC(=O)Nc1ccc(Br)c(C#N)n1 ZINC000883121961 657273980 /nfs/dbraw/zinc/27/39/80/657273980.db2.gz WMHLAEOKQWYHQR-LLVKDONJSA-N 1 0 382.262 1.948 20 30 GDEDRO C#CC[C@@H]1CC[N@@H+](CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)C1 ZINC000886360275 657646143 /nfs/dbraw/zinc/64/61/43/657646143.db2.gz SSGNGTLCXHXOQV-CYBMUJFWSA-N 1 0 383.901 1.874 20 30 GDEDRO N#Cc1cc(Br)cnc1N1CC[NH+]([C@H]2CCNC(=O)CC2)CC1 ZINC000894110737 658508737 /nfs/dbraw/zinc/50/87/37/658508737.db2.gz PSAXUCGNVHJRKO-CQSZACIVSA-N 1 0 378.274 1.506 20 30 GDEDRO C=C(C)C[NH+]1CCC(NC(=O)CSc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000900600038 659125808 /nfs/dbraw/zinc/12/58/08/659125808.db2.gz VHBIPIHDGVBXHZ-UHFFFAOYSA-N 1 0 383.539 1.583 20 30 GDEDRO CN(C1(C[NH3+])CCOCC1)S(=O)(=O)c1ccc(Br)c(C#N)c1 ZINC000903541239 659334245 /nfs/dbraw/zinc/33/42/45/659334245.db2.gz NUMIMTGEAPSZMQ-UHFFFAOYSA-N 1 0 388.287 1.449 20 30 GDEDRO C=CCNC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C(F)(F)F)[C@H]([NH3+])C2)c1 ZINC000903570253 659344341 /nfs/dbraw/zinc/34/43/41/659344341.db2.gz XSKMAWOIOFQOIM-CHWSQXEVSA-N 1 0 377.388 1.113 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)NC2(C3CC[NH2+]CC3)CC2)cc1Br ZINC000906716221 659574930 /nfs/dbraw/zinc/57/49/30/659574930.db2.gz DYOQXWKBNARSBF-UHFFFAOYSA-N 1 0 391.269 1.908 20 30 GDEDRO C[C@@H](NS(=O)(=O)c1c(C#N)sc2ccccc21)[C@H]1CN(C)CCN1C ZINC000907401942 659746993 /nfs/dbraw/zinc/74/69/93/659746993.db2.gz HBTJBWUMHBQYFA-TZMCWYRMSA-N 1 0 378.523 1.686 20 30 GDEDRO C[NH+]=C(NCc1nnc2n1CCCC2)N(C)Cc1cc(Br)cn1C ZINC000159468127 677676851 /nfs/dbraw/zinc/67/68/51/677676851.db2.gz OFTFBPIFFDUHKO-UHFFFAOYSA-N 1 0 394.321 1.923 20 30 GDEDRO COc1cc(C#N)nc(N2CCc3c(nnn3C)[C@H]2COCC[NH+]2CCCC2)c1 ZINC001164715394 720184701 /nfs/dbraw/zinc/18/47/01/720184701.db2.gz ANKFVAMAFYSVSO-GOSISDBHSA-N 1 0 397.483 1.307 20 30 GDEDRO C[NH+]1CCC(CN2C(=O)CC[C@@H]3[C@@H]2CCN3c2ncc(Cl)nc2C#N)CC1 ZINC001164822574 720302865 /nfs/dbraw/zinc/30/28/65/720302865.db2.gz NGWFNZQHDOAGSH-CVEARBPZSA-N 1 0 388.903 1.913 20 30 GDEDRO C[NH+]1CCC(CN2C(=O)CC[C@H]3[C@@H]2CCN3c2nc(Cl)ncc2C#N)CC1 ZINC001164821666 720304305 /nfs/dbraw/zinc/30/43/05/720304305.db2.gz LWTMVSMXHXYTRH-HOTGVXAUSA-N 1 0 388.903 1.913 20 30 GDEDRO N#Cc1cc2c(nc1N1CC[N@@H+]3C[C@H](Oc4cncnc4)C[C@H]3C1)CCOC2 ZINC001164744160 720792504 /nfs/dbraw/zinc/79/25/04/720792504.db2.gz HMSLVMJNVLEUAF-DLBZAZTESA-N 1 0 378.436 1.158 20 30 GDEDRO N#Cc1c2c(cnc1N1CC[N@@H+]3C[C@@H](Oc4cncnc4)C[C@H]3C1)CCCC2 ZINC001164751203 720805009 /nfs/dbraw/zinc/80/50/09/720805009.db2.gz XJMCIMHHTLBPSC-IRXDYDNUSA-N 1 0 376.464 1.964 20 30 GDEDRO COCC[N@@H+]1CCO[C@@H]2CN(c3nc(SC)nc(Cl)c3C#N)CC[C@H]2C1 ZINC001164851646 720831553 /nfs/dbraw/zinc/83/15/53/720831553.db2.gz XYTSDRKQMQDTIU-GXTWGEPZSA-N 1 0 397.932 1.897 20 30 GDEDRO C[NH+](C)CCOCc1ncn2c1CN(c1nc(C#N)ccc1[N+](=O)[O-])CCC2 ZINC001165002956 722253401 /nfs/dbraw/zinc/25/34/01/722253401.db2.gz YKVWAFHSJIZMTL-UHFFFAOYSA-N 1 0 385.428 1.546 20 30 GDEDRO C[C@H](NC(=O)c1c[nH]c(C#N)c1)[C@@H]1CCCN(c2cc[nH+]cc2-c2nn[nH]n2)C1 ZINC001571302769 946313172 /nfs/dbraw/zinc/31/31/72/946313172.db2.gz BQMQQIDFKFFTBL-QWHCGFSZSA-N 1 0 391.439 1.496 20 30 GDEDRO C#CCN(C(=O)c1c[nH]c(-c2nn[nH]n2)c1)C1CC[NH+](CCOC(C)C)CC1 ZINC001573282363 946690158 /nfs/dbraw/zinc/69/01/58/946690158.db2.gz IRADMSOOFHAOCG-UHFFFAOYSA-N 1 0 385.472 1.160 20 30 GDEDRO C#CCCCC(=O)N1C[C@H]([NH2+]Cc2cc(-c3nn[nH]n3)ccc2OC)[C@@H](C)C1 ZINC001573285003 946765879 /nfs/dbraw/zinc/76/58/79/946765879.db2.gz PTMQRVWCBPWHTG-YOEHRIQHSA-N 1 0 382.468 1.615 20 30 GDEDRO C#Cc1ccc(C(=O)N[C@H]2C[C@H]3CC[C@@H]2[N@@H+]3Cc2ccc(-c3nn[nH]n3)cc2)nc1 ZINC001573289693 946893687 /nfs/dbraw/zinc/89/36/87/946893687.db2.gz BPUFHCYNPKWLPG-HOJAQTOUSA-N 1 0 399.458 1.778 20 30 GDEDRO C#CCOc1ccc(C(=O)N[C@H]2C[C@H](Nc3cc[nH+]cc3-c3nn[nH]n3)C2)cc1 ZINC001573290045 946897242 /nfs/dbraw/zinc/89/72/42/946897242.db2.gz TYWSWJPTZFWLSG-SHTZXODSSA-N 1 0 389.419 1.069 20 30 GDEDRO C=C(Br)C[NH2+][C@H](C)C[C@H](C)NC(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001573291418 946919905 /nfs/dbraw/zinc/91/99/05/946919905.db2.gz BVEOBOLRAYIIKP-ZJUUUORDSA-N 1 0 382.266 1.590 20 30 GDEDRO C=C(C)[C@@H](CC(=O)N1CC[C@@H](Nc2cc(C)[nH+]cc2-c2nn[nH]n2)C1)OCC ZINC001573293077 946947764 /nfs/dbraw/zinc/94/77/64/946947764.db2.gz LRAPVQIAUGDHJK-RHSMWYFYSA-N 1 0 385.472 1.376 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC(C(C)(C)CNc2cc[nH+]cc2-c2nn[nH]n2)CC1 ZINC001573564862 947000426 /nfs/dbraw/zinc/00/04/26/947000426.db2.gz MJCVLMDGIVRYGQ-ZDUSSCGKSA-N 1 0 382.472 1.520 20 30 GDEDRO C=C(Cl)C[N@H+]1[C@@H]2CC[C@H]1C[C@@H](CNC(=O)c1c[nH]c(-c3nn[nH]n3)c1)C2 ZINC001573295238 947010775 /nfs/dbraw/zinc/01/07/75/947010775.db2.gz MTMZQUNSCNFOOE-UBSAEIQESA-N 1 0 375.864 1.920 20 30 GDEDRO C[C@@H](C#N)C(=O)N1C[C@H]2C[N@H+](Cc3ccc(F)c(-c4nn[nH]n4)c3)C[C@@]2(C)C1 ZINC001573569778 947075036 /nfs/dbraw/zinc/07/50/36/947075036.db2.gz FHOIGTALLCLBDT-CFZJUORYSA-N 1 0 383.431 1.446 20 30 GDEDRO C=C1CC(C)(C(=O)N(C)C[C@@H](O)C[NH2+]Cc2cc(F)ccc2-c2nn[nH]n2)C1 ZINC001573298783 947082418 /nfs/dbraw/zinc/08/24/18/947082418.db2.gz RYSJTECULQSZNT-HNNXBMFYSA-N 1 0 388.447 1.271 20 30 GDEDRO C[C@@H](C#N)C(=O)N[C@@H]1CC12CC[NH+](Cc1ccc(-c3nn[nH]n3)c(F)c1)CC2 ZINC001573572010 947106612 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KYLQFJWPBCRVOW-FQEVSTJZSA-N 1 0 384.484 1.617 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N1CCC(N(C)c2cc(C)[nH+]cc2-c2nn[nH]n2)CC1 ZINC001573309791 947210807 /nfs/dbraw/zinc/21/08/07/947210807.db2.gz OMJIAEIAZIZJBO-IBGZPJMESA-N 1 0 385.472 1.324 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N1CCC[C@@H]([NH2+]Cc2ccc(F)c(-c3nn[nH]n3)c2)C1 ZINC001573310637 947227953 /nfs/dbraw/zinc/22/79/53/947227953.db2.gz YRMHRHVIYHHQPM-AUUYWEPGSA-N 1 0 388.447 1.414 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@H](C)C1CC[NH+](Cc2ccc(-c3nn[nH]n3)c(F)c2)CC1 ZINC001573584685 947230148 /nfs/dbraw/zinc/23/01/48/947230148.db2.gz BQFYLOMFKBGBTE-CHWSQXEVSA-N 1 0 385.447 1.882 20 30 GDEDRO C=CCCOCC(=O)N1C[C@H]([NH2+]Cc2cc(F)ccc2-c2nn[nH]n2)C[C@@H]1C ZINC001573335745 947488096 /nfs/dbraw/zinc/48/80/96/947488096.db2.gz CTSBPCQKMBCBCK-XJKSGUPXSA-N 1 0 388.447 1.678 20 30 GDEDRO C=CCCO[C@@H](C)C(=O)N[C@H](C)C1C[NH+](Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573337451 947519016 /nfs/dbraw/zinc/51/90/16/947519016.db2.gz XVEDSZMQKICKBY-OLZOCXBDSA-N 1 0 390.513 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C[C@H]1[C@H]([NH2+]Cc2ccc(C#N)s2)CCN1C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001575908897 950384082 /nfs/dbraw/zinc/38/40/82/950384082.db2.gz WZWQSESHAKGSKX-IINYFYTJSA-N 1 0 382.453 1.521 20 30 GDEDRO C[C@@H]1CN(C(=O)C#CC2CC2)CC[C@H]1[NH2+]Cc1ccc(-c2nn[nH]n2)c(F)c1 ZINC001576214893 950682545 /nfs/dbraw/zinc/68/25/45/950682545.db2.gz DEMFNBNHTPLUEZ-FZKQIMNGSA-N 1 0 382.443 1.746 20 30 GDEDRO C[C@H]1CN(C(=O)C#CC2CC2)CC[C@H]1[NH2+]Cc1ccc(-c2nn[nH]n2)c(F)c1 ZINC001576214895 950683235 /nfs/dbraw/zinc/68/32/35/950683235.db2.gz DEMFNBNHTPLUEZ-SCLBCKFNSA-N 1 0 382.443 1.746 20 30 GDEDRO C[C@H](C[NH2+]Cc1cc(-c2nn[nH]n2)ccc1F)N(C)C(=O)c1ccc(C#N)[nH]1 ZINC001575078145 951677257 /nfs/dbraw/zinc/67/72/57/951677257.db2.gz JHZRDSALSFNASN-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO CN(C(=O)c1c[nH]c(C#N)c1)[C@@H]1CC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001571120672 952507180 /nfs/dbraw/zinc/50/71/80/952507180.db2.gz PCVJPOTYKZNFEO-QGZVFWFLSA-N 1 0 376.424 1.413 20 30 GDEDRO 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C=CCOc1ccc(Br)cc1NC(=O)C(=O)NC[C@@H]1CCC[NH2+]1 ZINC000415374965 531481013 /nfs/dbraw/zinc/48/10/13/531481013.db2.gz JMZCFIRLUHLFNM-LBPRGKRZSA-N 1 0 382.258 1.821 20 30 GDEDRO C[NH+](C)CC(=O)N1CCN(C(=O)c2ccc(Br)cc2C#N)CC1 ZINC000294549719 531485069 /nfs/dbraw/zinc/48/50/69/531485069.db2.gz YHCXAYNQENDIOT-UHFFFAOYSA-N 1 0 379.258 1.167 20 30 GDEDRO C[C@]1(CNC(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CCC[NH2+]C1 ZINC000415564590 531495683 /nfs/dbraw/zinc/49/56/83/531495683.db2.gz CJVJULMETYQELW-INIZCTEOSA-N 1 0 379.258 1.765 20 30 GDEDRO C[N@@H+]1CC[C@@H]2CN(C(=O)C(=O)Nc3cccc(C#N)c3Br)C[C@@H]21 ZINC000591415664 531722200 /nfs/dbraw/zinc/72/22/00/531722200.db2.gz BUTVUHSJSPUYRT-YPMHNXCESA-N 1 0 377.242 1.422 20 30 GDEDRO C[NH+](C)CCN1CCN(C(=O)Cc2ccc(Br)cc2C#N)CC1 ZINC000593390500 531832197 /nfs/dbraw/zinc/83/21/97/531832197.db2.gz FDVCSLRSXKYZGJ-UHFFFAOYSA-N 1 0 379.302 1.569 20 30 GDEDRO N#Cc1cc(Br)ccc1CC(=O)NCCC[N@H+]1CCC[C@H]1C(N)=O ZINC000600234894 532045445 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GDEDRO C[N@H+](CCn1cc(Br)cn1)C[C@@H](O)COc1ccc(C#N)cc1 ZINC000288984424 532312829 /nfs/dbraw/zinc/31/28/29/532312829.db2.gz ZOGAJCJCLWWADP-OAHLLOKOSA-N 1 0 379.258 1.889 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)NC2CCN(c3ccccc3-c3nn[nH]n3)CC2)CC1 ZINC000735375410 598930364 /nfs/dbraw/zinc/93/03/64/598930364.db2.gz ZKXRNMCTFNGRGR-UHFFFAOYSA-N 1 0 393.495 1.297 20 30 GDEDRO N#Cc1ccc(OCC[NH+]2CCN(c3ccccc3-c3nn[nH]n3)CC2)cc1 ZINC000737721018 598253742 /nfs/dbraw/zinc/25/37/42/598253742.db2.gz FPJMPJFBULFNTH-UHFFFAOYSA-N 1 0 375.436 1.939 20 30 GDEDRO C[NH+](C)CCN(Cc1cccc(C#N)c1)C(=O)c1ccc(-c2nn[nH]n2)cn1 ZINC000736768748 598462254 /nfs/dbraw/zinc/46/22/54/598462254.db2.gz JLYJROSZNFJPFA-UHFFFAOYSA-N 1 0 376.424 1.337 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)N2CCC(Oc3ccc(-c4nn[nH]n4)cc3)CC2)CC1 ZINC000735375098 598745497 /nfs/dbraw/zinc/74/54/97/598745497.db2.gz SUJCHMYWDUWORU-UHFFFAOYSA-N 1 0 394.479 1.582 20 30 GDEDRO C#Cc1ccc(C(=O)N(CC[NH+](C)C)Cc2cccc(-c3nn[nH]n3)c2)nc1 ZINC000735390191 598749441 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GDEDRO Cc1ccc(Br)c(S(=O)(=O)NCCNC2=[NH+]CCCN2C)c1 ZINC000263141161 645147293 /nfs/dbraw/zinc/14/72/93/645147293.db2.gz OHSHJCGGZPOCRU-UHFFFAOYSA-N 1 0 389.319 1.317 20 30 GDEDRO CC(C)[C@@H](C(=O)NCCS(=O)(=O)N1CCSCC1)[NH+]1CCCCC1 ZINC000328832298 645280582 /nfs/dbraw/zinc/28/05/82/645280582.db2.gz RMQHCVZQRWHUAL-HNNXBMFYSA-N 1 0 377.576 1.832 20 30 GDEDRO CN1CC[N@H+](C)C[C@@H]1CNC(=O)Nc1ccc(NS(C)(=O)=O)c(Cl)c1 ZINC000330870609 645430777 /nfs/dbraw/zinc/43/07/77/645430777.db2.gz QVODJHLHPBHWNU-LBPRGKRZSA-N 1 0 389.909 1.283 20 30 GDEDRO C[NH+]1CCC(C#N)(NC(=O)COc2ccc(C#N)c(Br)c2)CC1 ZINC000581350835 651973637 /nfs/dbraw/zinc/97/36/37/651973637.db2.gz AEJWCWHVVVMABJ-UHFFFAOYSA-N 1 0 377.242 1.804 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N[C@@H]2CC[N@H+](CC3CC3)C2)ccc1Br ZINC000590226352 652126184 /nfs/dbraw/zinc/12/61/84/652126184.db2.gz JMNCBANKDZUIFC-CQSZACIVSA-N 1 0 391.269 1.860 20 30 GDEDRO COC(=O)c1cc(C#N)ccc1S(=O)(=O)N1C[C@@H](SC)[C@H]([NH+](C)C)C1 ZINC000593571555 652217781 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C=CCCOCC(=O)N1C[C@@H]([NH2+]Cc2ccc(-c3nn[nH]n3)cc2)C(C)(C)C1 ZINC001573337118 947513330 /nfs/dbraw/zinc/51/33/30/947513330.db2.gz UUIJYUVEMJVQNW-QGZVFWFLSA-N 1 0 384.484 1.786 20 30 GDEDRO C=CCOCC(=O)N[C@H]1C[C@@H]([NH2+]Cc2ccc(-c3nn[nH]n3)s2)C12CCC2 ZINC001573343576 947559480 /nfs/dbraw/zinc/55/94/80/947559480.db2.gz QNIOZKQUSRRACY-CABCVRRESA-N 1 0 388.497 1.648 20 30 GDEDRO C=CCOCC(=O)NC[C@]1(C)CCC[N@H+](Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573344168 947569349 /nfs/dbraw/zinc/56/93/49/947569349.db2.gz XSTFONOCEMNAHS-SFHVURJKSA-N 1 0 390.513 1.849 20 30 GDEDRO Cc1onc(CC(=O)N(CC[NH+](C)C)Cc2ccc(C#N)cc2)c1-c1nn[nH]n1 ZINC000826343825 947997951 /nfs/dbraw/zinc/99/79/51/947997951.db2.gz OCJRSROXULCKOF-UHFFFAOYSA-N 1 0 394.439 1.168 20 30 GDEDRO C[C@@H]1CCCN(C(=O)c2c[nH]c(C#N)c2)[C@@H]1CNc1cc[nH+]cc1-c1nn[nH]n1 ZINC001576170690 949733408 /nfs/dbraw/zinc/73/34/08/949733408.db2.gz NEMXBYAXMXFLDX-SJKOYZFVSA-N 1 0 391.439 1.236 20 30 GDEDRO C[C@@H]1[C@H](NC(=O)c2cc(C#N)c[nH]2)CCC[N@@H+]1Cc1ccc(-c2nn[nH]n2)cc1 ZINC001575890781 949965588 /nfs/dbraw/zinc/96/55/88/949965588.db2.gz ZVSINIRATCGCID-CXAGYDPISA-N 1 0 390.451 1.849 20 30 GDEDRO C[C@H]1CCCN(C(=O)c2ccc(C#N)[nH]2)[C@H]1CNc1cc[nH+]cc1-c1nn[nH]n1 ZINC001576182710 950062337 /nfs/dbraw/zinc/06/23/37/950062337.db2.gz OZVOKQUPTBGXSF-SJCJKPOMSA-N 1 0 391.439 1.236 20 30 GDEDRO C[C@@H]1CCN(C(=O)c2c[nH]c(C#N)c2)C[C@H]1CNc1cc[nH+]cc1-c1nn[nH]n1 ZINC001576190706 950172844 /nfs/dbraw/zinc/17/28/44/950172844.db2.gz DFVOGVMZZRUXEH-TZMCWYRMSA-N 1 0 391.439 1.094 20 30 GDEDRO C[C@@H](CNC(=O)c1ccc(-c2nn[nH]n2)[nH]1)[NH2+]Cc1ccc(OCC#N)cc1 ZINC001575020311 951056156 /nfs/dbraw/zinc/05/61/56/951056156.db2.gz YPHFFLDGLXEAFD-LBPRGKRZSA-N 1 0 380.412 1.005 20 30 GDEDRO C[C@@H](C[NH2+]Cc1ccc(C#N)c(F)c1)N(C)C(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001575102051 951865576 /nfs/dbraw/zinc/86/55/76/951865576.db2.gz LFXIVWRQYLLNTK-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@](C[NH2+]Cc1cccc(-c2nn[nH]n2)c1)(NC(=O)c1c[nH]c(C#N)c1)C1CC1 ZINC001575105467 951895656 /nfs/dbraw/zinc/89/56/56/951895656.db2.gz KHAUETINKGGVEP-HXUWFJFHSA-N 1 0 390.451 1.755 20 30 GDEDRO N#Cc1cc(C(=O)N2CCC[C@@H]([NH2+]Cc3ccccc3-c3nn[nH]n3)C2)c[nH]1 ZINC001571119490 952492957 /nfs/dbraw/zinc/49/29/57/952492957.db2.gz CDZBKKHDOTZJLC-OAHLLOKOSA-N 1 0 376.424 1.461 20 30 GDEDRO C=C(Br)C[NH2+][C@H]1C[C@H](CNC(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1 ZINC001571152257 952682466 /nfs/dbraw/zinc/68/24/66/952682466.db2.gz GIJWNVGYYGBNMG-MGCOHNPYSA-N 1 0 380.250 1.201 20 30 GDEDRO C[NH+](C)CCN(Cc1ccc(F)cc1F)c1cnc(-c2nn[nH]n2)c(C#N)n1 ZINC001571255370 953349125 /nfs/dbraw/zinc/34/91/25/953349125.db2.gz ITXIEAHCQHEMDM-UHFFFAOYSA-N 1 0 385.382 1.375 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)C(=O)Nc2cnc(Br)c(C)c2)CC1 ZINC000182797765 530804854 /nfs/dbraw/zinc/80/48/54/530804854.db2.gz UVRKQFFMFXVXIV-UHFFFAOYSA-N 1 0 381.274 1.858 20 30 GDEDRO C[NH+]1CCC(n2c(=O)/c(=C/c3sccc3Cl)sc2=C(C#N)C#N)CC1 ZINC000195367529 531021990 /nfs/dbraw/zinc/02/19/90/531021990.db2.gz KYYBFEAGYYPXIA-NVNXTCNLSA-N 1 0 390.921 1.918 20 30 GDEDRO C[NH+]1CCC(n2c(=O)/c(=C\c3ccc(Cl)s3)sc2=C(C#N)C#N)CC1 ZINC000194331406 531003728 /nfs/dbraw/zinc/00/37/28/531003728.db2.gz PVZQXZVHSNUFMB-RIYZIHGNSA-N 1 0 390.921 1.918 20 30 GDEDRO CCC[NH+]=C(NC[C@H]1CCS(=O)(=O)C1)N1CCN(c2cccs2)CC1 ZINC000262365199 531117850 /nfs/dbraw/zinc/11/78/50/531117850.db2.gz HOUUVLRVAINLHV-OAHLLOKOSA-N 1 0 384.571 1.660 20 30 GDEDRO N#Cc1cc(Cl)ccc1S(=O)(=O)NCCC[N@H+]1CCC[C@H](C(N)=O)C1 ZINC000157084071 531206140 /nfs/dbraw/zinc/20/61/40/531206140.db2.gz JCPGKBDKSBEXDA-LBPRGKRZSA-N 1 0 384.889 1.077 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)N1CC[NH2+]C[C@H]1C ZINC000415342387 531476893 /nfs/dbraw/zinc/47/68/93/531476893.db2.gz JEXKRYTUVXSLFJ-LLVKDONJSA-N 1 0 382.258 1.773 20 30 GDEDRO C[C@H](CO)[N@@H+]1CCCN(C(=O)COc2ccc(C#N)c(Br)c2)CC1 ZINC000451084143 531544314 /nfs/dbraw/zinc/54/43/14/531544314.db2.gz JHOKQVPXDREUBB-CYBMUJFWSA-N 1 0 396.285 1.615 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)NC[C@@H]2CCC[C@@H]([NH3+])C2)cc1Br ZINC000415805364 531533783 /nfs/dbraw/zinc/53/37/83/531533783.db2.gz IWJVDTAFMKKDCP-ZYHUDNBSSA-N 1 0 379.258 1.893 20 30 GDEDRO CN(C)S(=O)(=O)c1ccc(C[N@H+](C)CCCc2[nH]nc(N)c2C#N)s1 ZINC000583080410 531564506 /nfs/dbraw/zinc/56/45/06/531564506.db2.gz BBWOZPPZBYGRLP-UHFFFAOYSA-N 1 0 382.515 1.240 20 30 GDEDRO CN(CCN1CC[NH2+]CC1)S(=O)(=O)c1ccc(C(F)(F)F)c(C#N)c1 ZINC000592983024 531815149 /nfs/dbraw/zinc/81/51/49/531815149.db2.gz RDHCBBCZZYSSJX-UHFFFAOYSA-N 1 0 376.404 1.103 20 30 GDEDRO C=CCN(C)C(=O)C(=O)N(CC[NH+](C)C)Cc1ccc(Br)cc1 ZINC000299191050 531965616 /nfs/dbraw/zinc/96/56/16/531965616.db2.gz RXMDPCUPFOBCPM-UHFFFAOYSA-N 1 0 382.302 1.984 20 30 GDEDRO C=C(C)C[NH+]1CCC(NC(=O)NCCn2cc(Br)ccc2=O)CC1 ZINC000573775544 531989646 /nfs/dbraw/zinc/98/96/46/531989646.db2.gz FAXHTBVSZVCGAU-UHFFFAOYSA-N 1 0 397.317 1.951 20 30 GDEDRO C[NH+](C)CCCS(=O)(=O)N1CCN([C@H](C#N)c2cccc(Cl)c2)CC1 ZINC000601406611 532063614 /nfs/dbraw/zinc/06/36/14/532063614.db2.gz QPAUVMREWRKWAQ-QGZVFWFLSA-N 1 0 384.933 1.804 20 30 GDEDRO CN(C(=[NH2+])NC[C@H](O)COc1ccc(I)cc1)C1CC1 ZINC000273386671 532147375 /nfs/dbraw/zinc/14/73/75/532147375.db2.gz ZBYVCEPUODWINV-LBPRGKRZSA-N 1 0 389.237 1.440 20 30 GDEDRO C[NH+](C)Cc1ccc(C(N)=NOCC(=O)Nc2cccc(-c3nn[nH]n3)c2)cc1 ZINC000821587031 606178485 /nfs/dbraw/zinc/17/84/85/606178485.db2.gz CPCLXROADDFWBV-UHFFFAOYSA-N 1 0 394.439 1.204 20 30 GDEDRO C=CC[NH+](CC=C)[C@@H](CNC(=O)[C@H](O)c1ccc(-c2nn[nH]n2)cc1)C(C)C ZINC000823903683 609229046 /nfs/dbraw/zinc/22/90/46/609229046.db2.gz HGLMGBSAZUHJOD-ZWKOTPCHSA-N 1 0 384.484 1.715 20 30 GDEDRO C[NH+]=C(NCCNS(=O)(=O)c1cccs1)N1CCc2ccccc2C1 ZINC000134177952 644758301 /nfs/dbraw/zinc/75/83/01/644758301.db2.gz DUGLIVYWAFQNTH-UHFFFAOYSA-N 1 0 378.523 1.660 20 30 GDEDRO N#Cc1cc(Br)cnc1N1CCC[C@@H](CNC(=O)[C@@H]2CCC[NH2+]2)C1 ZINC000261753565 645116909 /nfs/dbraw/zinc/11/69/09/645116909.db2.gz VAPUPOVIEDWULT-WFASDCNBSA-N 1 0 392.301 1.800 20 30 GDEDRO C[NH+]=C(NCCC1CC1)N1CCN(c2ncc(Br)c(OC)n2)CC1 ZINC000261790908 645117517 /nfs/dbraw/zinc/11/75/17/645117517.db2.gz QVMXSXUQPNCYEV-UHFFFAOYSA-N 1 0 397.321 1.745 20 30 GDEDRO C[NH+]=C(NC[C@]1(N2CCOCC2)CCSC1)N1CCS[C@H](C(C)C)C1 ZINC000261825804 645117577 /nfs/dbraw/zinc/11/75/77/645117577.db2.gz UZZQXIFZVKLFCL-FUHWJXTLSA-N 1 0 386.631 1.843 20 30 GDEDRO C=CCNC(=[NH+]C[C@H]1CCS(=O)(=O)C1)N1CCSC2(CCOCC2)C1 ZINC000262381139 645129369 /nfs/dbraw/zinc/12/93/69/645129369.db2.gz KLDPRMIEAUEBMR-OAHLLOKOSA-N 1 0 387.571 1.151 20 30 GDEDRO C[NH+]=C(NC[C@@H]1COCCO1)N[C@H]1CCN(c2ccc(Br)cc2)C1 ZINC000262910048 645142727 /nfs/dbraw/zinc/14/27/27/645142727.db2.gz JNTMOYXWBCEVFT-GOEBONIOSA-N 1 0 397.317 1.608 20 30 GDEDRO C[NH+]=C(NCc1nncn1C)N[C@H]1CCN(c2ccc(Br)cc2)C1 ZINC000262973461 645144174 /nfs/dbraw/zinc/14/41/74/645144174.db2.gz SGVJSOYKTBRLCG-ZDUSSCGKSA-N 1 0 392.305 1.522 20 30 GDEDRO N#CCc1ccc(OC[C@@H](O)C[NH2+]CCn2cc(Br)cn2)cc1 ZINC000572632762 651100637 /nfs/dbraw/zinc/10/06/37/651100637.db2.gz QLQCYVYRRNWGAP-HNNXBMFYSA-N 1 0 379.258 1.741 20 30 GDEDRO C[C@H]1C[C@@H](NC(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC[N@@H+]1C ZINC000580103345 651897146 /nfs/dbraw/zinc/89/71/46/651897146.db2.gz DTUCXGZTTHPLNE-GWCFXTLKSA-N 1 0 379.258 1.858 20 30 GDEDRO N#Cc1c(Br)cccc1OCC(=O)NC[C@H]1C[N@@H+]2CCN1CCC2 ZINC000597627476 652455109 /nfs/dbraw/zinc/45/51/09/652455109.db2.gz UVDJGZKWUHJJSP-ZDUSSCGKSA-N 1 0 393.285 1.206 20 30 GDEDRO CS[C@H]1CN(c2ccc(C#N)cc2CS(N)(=O)=O)C[C@H]1[NH+]1CCCC1 ZINC000603342359 652702275 /nfs/dbraw/zinc/70/22/75/652702275.db2.gz CCYJPUSASGUURC-SJORKVTESA-N 1 0 380.539 1.363 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)NC[C@@H]1COCC[NH2+]1 ZINC000626883177 653063011 /nfs/dbraw/zinc/06/30/11/653063011.db2.gz IVALQOJAOFIYQS-GFCCVEGCSA-N 1 0 398.257 1.057 20 30 GDEDRO C#CCC[NH+]1CCN(Cc2cc(=O)n3cc(Br)ccc3n2)CC1 ZINC000776592190 654697920 /nfs/dbraw/zinc/69/79/20/654697920.db2.gz BWZMXVGIGRRIQE-UHFFFAOYSA-N 1 0 375.270 1.598 20 30 GDEDRO C#CC[N@H+](C)CCCNS(=O)(=O)c1cc(Br)c(C#N)cc1F ZINC000831637371 654990343 /nfs/dbraw/zinc/99/03/43/654990343.db2.gz NXZMYQMHATZJMU-UHFFFAOYSA-N 1 0 388.262 1.693 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)c1nn(-c2ccc(F)cc2)cc1Br ZINC000834500840 655070689 /nfs/dbraw/zinc/07/06/89/655070689.db2.gz XCLOVKOSHHGWEU-NOZJJQNGSA-N 1 0 378.205 1.615 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)c1cc([N+](=O)[O-])ccc1I ZINC000834521605 655071739 /nfs/dbraw/zinc/07/17/39/655071739.db2.gz OBMHMGHYRCNDDK-HQJQHLMTSA-N 1 0 386.149 1.041 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@@H]1NC(=O)Nc1ccnn1Cc1ccc(Br)cc1 ZINC000841200021 655313766 /nfs/dbraw/zinc/31/37/66/655313766.db2.gz YKMXGVNDAZOYRV-JSGCOSHPSA-N 1 0 389.257 1.927 20 30 GDEDRO O=C(NCC[NH2+]C[C@H](O)c1ccc(Br)cc1)C1N=CC=CC1=O ZINC000819050873 655383998 /nfs/dbraw/zinc/38/39/98/655383998.db2.gz XHBRFLDAVRMALB-DQHOPXMZSA-N 1 0 380.242 1.599 20 30 GDEDRO C#CCNC(=O)CC[NH2+]CCOc1ccc(S(=O)(=O)C(F)(F)F)cc1 ZINC000819201609 655388054 /nfs/dbraw/zinc/38/80/54/655388054.db2.gz SFVVYMHFRHWMBE-UHFFFAOYSA-N 1 0 378.372 1.088 20 30 GDEDRO C=CCS(=O)(=O)CC[NH2+]C[C@@H](O)COc1cccc(Br)c1 ZINC000819221790 655388353 /nfs/dbraw/zinc/38/83/53/655388353.db2.gz IEWBYFBCEDQOHO-CYBMUJFWSA-N 1 0 378.288 1.379 20 30 GDEDRO C#CCNC(=O)CC[NH2+]CCNS(=O)(=O)c1cccc(Cl)c1Cl ZINC000819303124 655389423 /nfs/dbraw/zinc/38/94/23/655389423.db2.gz BBBVJBWVMAYOQP-UHFFFAOYSA-N 1 0 378.281 1.001 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N(C)[C@H]2CC[N@@H+](C)C[C@@H]2C)s1 ZINC000820231777 655405455 /nfs/dbraw/zinc/40/54/55/655405455.db2.gz HVVKKXKBCGPZRW-ZFWWWQNUSA-N 1 0 385.555 1.554 20 30 GDEDRO C#C[C@@H](NC(=O)N1CC[N@@H+]2C[C@H](O)C[C@H]2C1)c1ccc(Br)cc1 ZINC000820611194 655412695 /nfs/dbraw/zinc/41/26/95/655412695.db2.gz HXEUNVYYVAQDCZ-ARFHVFGLSA-N 1 0 378.270 1.584 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)NC2CCC([NH+](C)C)CC2)s1 ZINC000823747050 655467472 /nfs/dbraw/zinc/46/74/72/655467472.db2.gz VBPDLBPHEYYGPC-UHFFFAOYSA-N 1 0 385.555 1.744 20 30 GDEDRO O=C(C#CC1CC[NH2+]CC1)NCCCNC(=O)c1ccc(Br)cc1 ZINC000852826537 655623687 /nfs/dbraw/zinc/62/36/87/655623687.db2.gz MCBKKOBQDBTNEG-UHFFFAOYSA-N 1 0 392.297 1.688 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@H]1NC(=O)Cc1ccc(Br)c(Br)c1 ZINC000852827235 655623716 /nfs/dbraw/zinc/62/37/16/655623716.db2.gz DXXLPJNUSSOGSD-JOYOIKCWSA-N 1 0 387.075 1.982 20 30 GDEDRO C=C(Cl)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1(O)CC[NH+](C)CC1 ZINC000866222720 655936397 /nfs/dbraw/zinc/93/63/97/655936397.db2.gz RTHPJPOUWHTDQX-CYBMUJFWSA-N 1 0 375.897 1.595 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)NCC2([NH+](C)C)CCCC2)s1 ZINC000874064461 656439564 /nfs/dbraw/zinc/43/95/64/656439564.db2.gz JBTXCNWHIGOZKI-UHFFFAOYSA-N 1 0 385.555 1.746 20 30 GDEDRO C#CCN(C(=O)c1cn(C)nc1I)C1CC[NH+](C)CC1 ZINC000886572533 657677075 /nfs/dbraw/zinc/67/70/75/657677075.db2.gz PHLDRSFHEPRSRV-UHFFFAOYSA-N 1 0 386.237 1.194 20 30 GDEDRO CN1CCN(C(=O)Cc2ccc(Br)cc2C#N)CC[N@H+](C)CC1 ZINC000888980815 657963639 /nfs/dbraw/zinc/96/36/39/657963639.db2.gz QRPHFJJBOXNUSY-UHFFFAOYSA-N 1 0 379.302 1.569 20 30 GDEDRO C=CCC1(O)CCN(Cc2ccc(S(N)(=O)=O)c(Br)c2)CC1 ZINC000895828271 658732683 /nfs/dbraw/zinc/73/26/83/658732683.db2.gz UPKVFGDDFDAGIR-UHFFFAOYSA-N 1 0 389.315 2.000 20 30 GDEDRO N#Cc1sc2ccccc2c1S(=O)(=O)N1CC[C@H](N2CC[NH2+]CC2)C1 ZINC000903498769 659319386 /nfs/dbraw/zinc/31/93/86/659319386.db2.gz IICMDNBADMZZLA-ZDUSSCGKSA-N 1 0 376.507 1.441 20 30 GDEDRO N#Cc1cc(S(=O)(=O)NC[C@H]2C[NH2+]CCC2(F)F)ccc1Br ZINC000903518025 659325444 /nfs/dbraw/zinc/32/54/44/659325444.db2.gz WKZYSRFCHKYXAP-SNVBAGLBSA-N 1 0 394.241 1.844 20 30 GDEDRO C#CCN(C(=O)C(=O)N1CCS[C@H](C(F)(F)F)C1)C1CC[NH+](C)CC1 ZINC000910882745 659987553 /nfs/dbraw/zinc/98/75/53/659987553.db2.gz HLTYDOURKFHWCH-ZDUSSCGKSA-N 1 0 377.432 1.049 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)CCNC(=O)c1cc(F)ccc1Br ZINC000913516864 660084940 /nfs/dbraw/zinc/08/49/40/660084940.db2.gz JUXGFJFGIGPNKK-UHFFFAOYSA-N 1 0 384.249 1.389 20 30 GDEDRO N#Cc1cc(CS(=O)(=O)N2CCC(CC[NH+]3CCOCC3)CC2)cs1 ZINC000914017240 660110423 /nfs/dbraw/zinc/11/04/23/660110423.db2.gz TYAGIKVILHNTCP-UHFFFAOYSA-N 1 0 383.539 1.884 20 30 GDEDRO C[NH+]=C(NCCNS(=O)(=O)c1ccc(Cl)s1)N1CCC[C@H](C)C1 ZINC000161084570 677676852 /nfs/dbraw/zinc/67/68/52/677676852.db2.gz JSGCJEKEBQBDTL-NSHDSACASA-N 1 0 378.951 1.987 20 30 GDEDRO Cc1nc(N2CCc3c(nnn3C)[C@H]2COCC[NH+]2CCCC2)ccc1CC#N ZINC001164715225 720198868 /nfs/dbraw/zinc/19/88/68/720198868.db2.gz JWHMCIGIVLDDGB-LJQANCHMSA-N 1 0 395.511 1.801 20 30 GDEDRO CC(C)[N@H+](C)Cc1cc(=O)n2c(n1)CN(c1nc(Cl)cnc1C#N)CCC2 ZINC001164814189 720215893 /nfs/dbraw/zinc/21/58/93/720215893.db2.gz UCWYIHRAPDZPIE-UHFFFAOYSA-N 1 0 387.875 1.809 20 30 GDEDRO C[NH+]1CCC(CN2C(=O)CC[C@@H]3[C@@H]2CCN3c2nc(Cl)cnc2C#N)CC1 ZINC001164818656 720303589 /nfs/dbraw/zinc/30/35/89/720303589.db2.gz AYTGIUOBIFJHKV-CVEARBPZSA-N 1 0 388.903 1.913 20 30 GDEDRO Cc1nc(C#N)cc(N2CC[C@@H]3[C@@H](C[C@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)n1 ZINC001164747126 720859294 /nfs/dbraw/zinc/85/92/94/720859294.db2.gz HZKQQSKEADGYOD-QXAKKESOSA-N 1 0 378.484 1.628 20 30 GDEDRO N#Cc1cc([N+](=O)[O-])cnc1N1CC[N@@H+]2C[C@H](OCc3cccnc3)C[C@H]2C1 ZINC001164866997 721077672 /nfs/dbraw/zinc/07/76/72/721077672.db2.gz WINZXWNPICKAML-ZWKOTPCHSA-N 1 0 380.408 1.736 20 30 GDEDRO COc1nc(N2CCCC23CC[NH+](CC(=O)N(C)C)CC3)c(F)cc1C#N ZINC001165009288 721743819 /nfs/dbraw/zinc/74/38/19/721743819.db2.gz AZEZAQYMGSNVJY-UHFFFAOYSA-N 1 0 375.448 1.624 20 30 GDEDRO C#CCCCCCC(=O)N1C[C@@H](C)[C@H](Nc2cc(C)[nH+]cc2-c2nn[nH]n2)C1 ZINC001573282476 946693072 /nfs/dbraw/zinc/69/30/72/946693072.db2.gz KTSVMTZANKPLFW-RDTXWAMCSA-N 1 0 381.484 1.835 20 30 GDEDRO C#CCCCCC(=O)N[C@H]1CC[N@@H+](Cc2cccc(-c3nn[nH]n3)c2)C[C@@H]1O ZINC001573283209 946710550 /nfs/dbraw/zinc/71/05/50/946710550.db2.gz GFIOGZISQDIDST-ROUUACIJSA-N 1 0 382.468 1.112 20 30 GDEDRO C#Cc1ccc(C(=O)N[C@@H](C)CC[NH2+]Cc2ccc(-c3nn[nH]n3)s2)nc1 ZINC001573286991 946823194 /nfs/dbraw/zinc/82/31/94/946823194.db2.gz DKRBWICQDZUEPT-LBPRGKRZSA-N 1 0 381.465 1.603 20 30 GDEDRO C#Cc1ccc(C(=O)N2CC[C@H](N(C)c3cc(C)[nH+]cc3-c3nn[nH]n3)C2)nc1 ZINC001573287314 946832490 /nfs/dbraw/zinc/83/24/90/946832490.db2.gz AYMLLPQPGGAIRY-HNNXBMFYSA-N 1 0 388.435 1.297 20 30 GDEDRO C#Cc1cncc(C(=O)N2C[C@@H]([NH2+]Cc3ccc(-c4nn[nH]n4)cc3)C[C@H]2C)c1 ZINC001573290990 946913598 /nfs/dbraw/zinc/91/35/98/946913598.db2.gz UMFZZSHRQZPCSB-KUHUBIRLSA-N 1 0 387.447 1.636 20 30 GDEDRO C=C(Br)C[NH2+]C1(CNC(=O)c2cc(-c3nn[nH]n3)c[nH]2)CCC1 ZINC001573292420 946933025 /nfs/dbraw/zinc/93/30/25/946933025.db2.gz VWWWSJWICGBTJP-UHFFFAOYSA-N 1 0 380.250 1.346 20 30 GDEDRO C=C(C)CC[N@@H+]1C[C@H]2[C@H](C1)[C@@H]1CC[C@H]2CN1C(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001573293839 946969351 /nfs/dbraw/zinc/96/93/51/946969351.db2.gz LEKMWSNXNOFRCX-KRXQYRFLSA-N 1 0 381.484 1.943 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1CC[C@H](C[NH2+]Cc2cccc(-c3nn[nH]n3)c2)C1 ZINC001573294351 946985954 /nfs/dbraw/zinc/98/59/54/946985954.db2.gz CWHWQTUDSCULEX-NEWSRXKRSA-N 1 0 396.495 1.786 20 30 GDEDRO C=C(Cl)C[N@@H+]1C[C@@H]2CC[C@@H](NC(=O)c3c[nH]c(-c4nn[nH]n4)c3)C[C@@H]2C1 ZINC001573294373 946986328 /nfs/dbraw/zinc/98/63/28/946986328.db2.gz ADEDPPXTVOAKOA-IACUBPJLSA-N 1 0 375.864 1.778 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCCC[C@@]2(CCN(c3cc[nH+]cc3-c3nn[nH]n3)C2)C1 ZINC001573566304 947024108 /nfs/dbraw/zinc/02/41/08/947024108.db2.gz AYIWAOQWDPFYTC-KUHUBIRLSA-N 1 0 380.456 1.630 20 30 GDEDRO C=C(Cl)C[NH2+]C[C@@H]1CN(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C[C@H]1OCC ZINC001573297441 947061015 /nfs/dbraw/zinc/06/10/15/947061015.db2.gz HQUCFAMZLCXAGL-TZMCWYRMSA-N 1 0 379.852 1.014 20 30 GDEDRO C=C(Cl)C[NH2+]C[C@]12CCC[C@H]1CN(C(=O)c1ccc(-c3nn[nH]n3)[nH]1)C2 ZINC001573297160 947061274 /nfs/dbraw/zinc/06/12/74/947061274.db2.gz FHVSBYHDPXTSJL-SJCJKPOMSA-N 1 0 375.864 1.779 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC[C@@H]2[C@@H]1CC[N@@H+]2Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001573567972 947062137 /nfs/dbraw/zinc/06/21/37/947062137.db2.gz VULIYICCKZYTQT-JLZZUVOBSA-N 1 0 383.431 1.731 20 30 GDEDRO C=C(Cl)C[NH2+]C[C@@H]1CN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)C[C@H]1OCC ZINC001573298689 947078512 /nfs/dbraw/zinc/07/85/12/947078512.db2.gz RFLKBQFTJNXCCZ-BXUZGUMPSA-N 1 0 379.852 1.014 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@]12CCC[C@H]1[N@H+](Cc1ccc(F)c(-c3nn[nH]n3)c1)CC2 ZINC001573573492 947121379 /nfs/dbraw/zinc/12/13/79/947121379.db2.gz OCFUORNWVHGTNO-FXHACXQTSA-N 1 0 383.431 1.779 20 30 GDEDRO C[C@@H](C#N)C(=O)NC[C@@H]1C[N@H+](Cc2cccc(-c3nn[nH]n3)c2)CCC1(F)F ZINC001573582566 947193337 /nfs/dbraw/zinc/19/33/37/947193337.db2.gz FJVUZHDUCKMCRR-SWLSCSKDSA-N 1 0 389.410 1.600 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)NC[C@@H]1CCC[N@@H+]1Cc1ccc(-c2nn[nH]n2)s1 ZINC001573309502 947199855 /nfs/dbraw/zinc/19/98/55/947199855.db2.gz JOFYJTJDAHGHCU-YVEFUNNKSA-N 1 0 376.486 1.336 20 30 GDEDRO C[C@@H](C#N)C(=O)NCCC1CC[NH+](Cc2ccc(F)c(-c3nn[nH]n3)c2)CC1 ZINC001573584586 947227311 /nfs/dbraw/zinc/22/73/11/947227311.db2.gz YTMKLRKNDUXGGY-ZDUSSCGKSA-N 1 0 385.447 1.884 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@@H](C)C1CC[NH+](Cc2cc(-c3nn[nH]n3)ccc2F)CC1 ZINC001573585170 947246422 /nfs/dbraw/zinc/24/64/22/947246422.db2.gz LTECTKMTNYERTQ-OLZOCXBDSA-N 1 0 385.447 1.882 20 30 GDEDRO C=CCC[NH2+][C@@H]1CCO[C@H]1C1CCN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)CC1 ZINC001573334497 947457750 /nfs/dbraw/zinc/45/77/50/947457750.db2.gz DYCFNHGLIRGNCQ-WBVHZDCISA-N 1 0 385.472 1.370 20 30 GDEDRO C=CCCOCC(=O)N1CCC(C[NH2+]Cc2cccc(-c3nn[nH]n3)c2)CC1 ZINC001573335561 947481755 /nfs/dbraw/zinc/48/17/55/947481755.db2.gz AMIDZBPQPPRLKZ-UHFFFAOYSA-N 1 0 384.484 1.788 20 30 GDEDRO C=CCCO[C@H](C)C(=O)N1CCC[C@@H]([NH2+]Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573336243 947503970 /nfs/dbraw/zinc/50/39/70/947503970.db2.gz LNBUGTBLHHQHJL-ZIAGYGMSSA-N 1 0 390.513 1.990 20 30 GDEDRO C=CC[N@@H+](C)CCN(CC)CC(=O)Nc1ccc(-c2nn[nH]n2)c(Cl)c1 ZINC001573342358 947542379 /nfs/dbraw/zinc/54/23/79/947542379.db2.gz WWQASHDYFOMKCN-UHFFFAOYSA-N 1 0 377.880 1.898 20 30 GDEDRO C=CCOCCCC(=O)N1CC[C@](C)(CNc2cc[nH+]cc2-c2nn[nH]n2)C1 ZINC001573349091 947591333 /nfs/dbraw/zinc/59/13/33/947591333.db2.gz YPZAFIAKXCCXMB-LJQANCHMSA-N 1 0 385.472 1.317 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)N1CC2(C1)CC[N@H+](Cc1ccc(-c3nn[nH]n3)cc1)C2 ZINC001573351163 947611123 /nfs/dbraw/zinc/61/11/23/947611123.db2.gz NJACOYQVDVZKRZ-MSOLQXFVSA-N 1 0 394.479 1.492 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@@H+]2Cc1cccc(-c2nn[nH]n2)c1 ZINC001573351396 947614752 /nfs/dbraw/zinc/61/47/52/947614752.db2.gz MPESXTUFODOPLH-GFEQUFNTSA-N 1 0 394.479 1.679 20 30 GDEDRO C[C@@H]1[C@@H](NC(=O)c2cc(C#N)c[nH]2)CCC[N@@H+]1Cc1ccc(-c2nn[nH]n2)cc1 ZINC001575890782 949963324 /nfs/dbraw/zinc/96/33/24/949963324.db2.gz ZVSINIRATCGCID-DYVFJYSZSA-N 1 0 390.451 1.849 20 30 GDEDRO C[C@@H]1[C@H](NC(=O)c2ccc(C#N)[nH]2)CCC[N@@H+]1Cc1cccc(-c2nn[nH]n2)c1 ZINC001575892232 950060785 /nfs/dbraw/zinc/06/07/85/950060785.db2.gz UQQLXMFMSMSZLR-CXAGYDPISA-N 1 0 390.451 1.849 20 30 GDEDRO C[C@H](CN(C)C(=O)c1c[nH]c(-c2nn[nH]n2)c1)[NH2+]Cc1cc(C#N)ccc1F ZINC001574739580 950197103 /nfs/dbraw/zinc/19/71/03/950197103.db2.gz SKJLPQZBZHMQKJ-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@H]1[C@@H]([NH2+]Cc2ccc(C#N)s2)CCN1C(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001575907370 950329420 /nfs/dbraw/zinc/32/94/20/950329420.db2.gz NQTWMZFMEKSVLY-MFKMUULPSA-N 1 0 382.453 1.521 20 30 GDEDRO C[C@@H]1[C@H]([NH2+]Cc2ccc(-c3nn[nH]n3)s2)CCN1C(=O)c1cc(C#N)c[nH]1 ZINC001575908299 950360520 /nfs/dbraw/zinc/36/05/20/950360520.db2.gz UDEKVTXRTWXJQG-ZWNOBZJWSA-N 1 0 382.453 1.521 20 30 GDEDRO C[C@@H](C[NH2+]Cc1cc(C#N)ccc1F)N(C)C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001575079027 951686994 /nfs/dbraw/zinc/68/69/94/951686994.db2.gz OOCVXHFDVVCBJH-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@H](C[NH2+]Cc1cc(-c2nn[nH]n2)ccc1F)N(C)C(=O)c1cc(C#N)c[nH]1 ZINC001575080477 951710993 /nfs/dbraw/zinc/71/09/93/951710993.db2.gz WUNYKAFMQQKSJN-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H]1C[C@H]([NH2+]Cc2ccc(-c3nn[nH]n3)s2)CN1C(=O)c1cc(C#N)c[nH]1 ZINC001571210724 953073621 /nfs/dbraw/zinc/07/36/21/953073621.db2.gz VZMDGLZEUWLHBC-JQWIXIFHSA-N 1 0 382.453 1.521 20 30 GDEDRO C[C@H](O)C[NH+]1CCC(CN(C)S(=O)(=O)c2ccc(C#N)c(Cl)c2)CC1 ZINC000161462350 530560943 /nfs/dbraw/zinc/56/09/43/530560943.db2.gz OGILVXOIEPLVNG-ZDUSSCGKSA-N 1 0 385.917 1.925 20 30 GDEDRO C=CCNC(=O)NC(=O)C[NH2+]C(C)(C)COc1ncccc1Br ZINC000181517159 530785715 /nfs/dbraw/zinc/78/57/15/530785715.db2.gz FMJAEXCUBACVQP-UHFFFAOYSA-N 1 0 385.262 1.603 20 30 GDEDRO C[NH+](C)CCCN(CCC#N)C(=O)c1cnn2cc(Br)cnc12 ZINC000094056793 530815904 /nfs/dbraw/zinc/81/59/04/530815904.db2.gz UVIBPAGQKPEAHV-UHFFFAOYSA-N 1 0 379.262 1.799 20 30 GDEDRO [NH2+]=C(NCCCN1CCOCC1)NCc1cc2c(c(Br)c1)OCO2 ZINC000104179907 530837823 /nfs/dbraw/zinc/83/78/23/530837823.db2.gz PTPOYWHJKXIDNH-UHFFFAOYSA-N 1 0 399.289 1.304 20 30 GDEDRO [NH2+]=C(NCc1csc(Br)c1)N1CCN(c2ncccn2)CC1 ZINC000261970744 531104062 /nfs/dbraw/zinc/10/40/62/531104062.db2.gz DASVAXARYRGFDQ-UHFFFAOYSA-N 1 0 381.303 1.938 20 30 GDEDRO C[NH+]=C(NCc1ccc(S(N)(=O)=O)s1)N1CC[C@H](c2ccccc2)C1 ZINC000262477044 531121484 /nfs/dbraw/zinc/12/14/84/531121484.db2.gz QHSXHJNAYFRSPU-AWEZNQCLSA-N 1 0 378.523 1.960 20 30 GDEDRO [NH2+]=C(NC[C@H](O)COc1ccc(I)cc1)NC1CC1 ZINC000264269580 531176592 /nfs/dbraw/zinc/17/65/92/531176592.db2.gz LHMLYSRESGIIGV-NSHDSACASA-N 1 0 375.210 1.098 20 30 GDEDRO COCCC[N@H+](C)CCNS(=O)(=O)c1ccc(C#N)cc1C(F)(F)F ZINC000266194149 531322867 /nfs/dbraw/zinc/32/28/67/531322867.db2.gz NJHSIRMMTKUTAC-UHFFFAOYSA-N 1 0 379.404 1.824 20 30 GDEDRO CC[NH+]1CCC(NC(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC1 ZINC000292961091 531391790 /nfs/dbraw/zinc/39/17/90/531391790.db2.gz FWNLQQIHYDYSCX-UHFFFAOYSA-N 1 0 379.258 1.860 20 30 GDEDRO C[N@@H+]1CC[C@H]2CCN(C(=O)C(=O)Nc3ccc(Br)c(C#N)c3)[C@@H]2C1 ZINC000293561924 531429206 /nfs/dbraw/zinc/42/92/06/531429206.db2.gz CWLSZWQZCSXPEH-XHDPSFHLSA-N 1 0 391.269 1.812 20 30 GDEDRO C[C@H](CN1CC[NH+](C)CC1)NC(=O)COc1ccc(C#N)c(Br)c1 ZINC000449848424 531479401 /nfs/dbraw/zinc/47/94/01/531479401.db2.gz JLZCYEOBXLKIJD-CYBMUJFWSA-N 1 0 395.301 1.452 20 30 GDEDRO C#CCN(C)CCC[NH2+][C@@H](C)c1ccc(Br)c(S(N)(=O)=O)c1 ZINC000294974683 531512266 /nfs/dbraw/zinc/51/22/66/531512266.db2.gz KDVANWVWEZFUHG-LBPRGKRZSA-N 1 0 388.331 1.702 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)NCCC2=CC[NH2+]CC2)cc1Br ZINC000415878954 531548384 /nfs/dbraw/zinc/54/83/84/531548384.db2.gz OUCCGYSPZKTIKI-UHFFFAOYSA-N 1 0 377.242 1.685 20 30 GDEDRO C[C@H]1CC[N@H+](C)CCN1C(=O)C(=O)Nc1ccc(Br)c(C#N)c1 ZINC000556128214 531588545 /nfs/dbraw/zinc/58/85/45/531588545.db2.gz APVOVHWYAJEGTI-NSHDSACASA-N 1 0 379.258 1.812 20 30 GDEDRO C=CCN1C(=S)N=NC1c1sc(NC(=O)C[C@H]2C[NH2+]CCO2)nc1C ZINC000269220527 531625391 /nfs/dbraw/zinc/62/53/91/531625391.db2.gz ZUMCREXRXWFMFC-JTQLQIEISA-N 1 0 380.499 1.502 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)N[C@H](C(N)=O)c2cccc(Br)c2)CC1 ZINC000299467708 531993421 /nfs/dbraw/zinc/99/34/21/531993421.db2.gz UGWQECIBIRFJBO-HNNXBMFYSA-N 1 0 378.270 1.437 20 30 GDEDRO C[NH+](C)CCCS(=O)(=O)N1CCN([C@@H](C#N)c2cccc(Cl)c2)CC1 ZINC000601406610 532062893 /nfs/dbraw/zinc/06/28/93/532062893.db2.gz QPAUVMREWRKWAQ-KRWDZBQOSA-N 1 0 384.933 1.804 20 30 GDEDRO N#Cc1ccc(NCC[N@@H+]2CCc3sccc3C2)c(CS(N)(=O)=O)c1 ZINC000603275944 532086665 /nfs/dbraw/zinc/08/66/65/532086665.db2.gz DJBQPVZVPXOAPG-UHFFFAOYSA-N 1 0 376.507 1.878 20 30 GDEDRO NS(=O)(=O)c1cccc(NC(=O)CC[N@@H+]2CCS[C@@H]3COCC[C@@H]32)c1 ZINC000330177917 532117618 /nfs/dbraw/zinc/11/76/18/532117618.db2.gz LCYHTYKAYKUVHS-LSDHHAIUSA-N 1 0 385.511 1.518 20 30 GDEDRO CCS(=O)(=O)N(C)C1CCN(C(=O)NC[C@@]2([NH+](C)C)CCSC2)CC1 ZINC000330163485 532116178 /nfs/dbraw/zinc/11/61/78/532116178.db2.gz SPHJXNKPGLJCDE-INIZCTEOSA-N 1 0 392.591 1.084 20 30 GDEDRO Cc1c(NC(=O)C(=O)NC[C@@H](C)C[NH+](C)C)ccc(Br)c1C#N ZINC000425792124 532153807 /nfs/dbraw/zinc/15/38/07/532153807.db2.gz YQHWPEIDCRTVJD-SNVBAGLBSA-N 1 0 381.274 1.882 20 30 GDEDRO C=CCN(Cc1ccc(Cl)s1)C(=O)C(=O)NC[C@H]1C[N@@H+](C)CCN1C ZINC000286886407 532183520 /nfs/dbraw/zinc/18/35/20/532183520.db2.gz IRSPJKXAPULFHD-ZDUSSCGKSA-N 1 0 384.933 1.278 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)NC2CCC(N3CC[NH2+]CC3)CC2)cc1Cl ZINC000333817916 532251405 /nfs/dbraw/zinc/25/14/05/532251405.db2.gz HABAMFKJCPBDTM-UHFFFAOYSA-N 1 0 382.917 1.706 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)NC2CCC(N3CC[NH2+]CC3)CC2)c(Cl)c1 ZINC000333864630 532253173 /nfs/dbraw/zinc/25/31/73/532253173.db2.gz QTWAZUUOMBNFJY-UHFFFAOYSA-N 1 0 382.917 1.706 20 30 GDEDRO C#CC[N@H+]1CCC[C@@H]1COC(=O)[C@@H](Oc1ccccc1-c1nn[nH]n1)C(C)C ZINC000735374149 598295257 /nfs/dbraw/zinc/29/52/57/598295257.db2.gz DIWSLHXPZVRPPN-QAPCUYQASA-N 1 0 383.452 1.911 20 30 GDEDRO C[C@H]([NH2+]CCS(=O)(=O)c1ccc(-c2nn[nH]n2)cc1)c1ccc(C#N)cc1 ZINC000820419151 606307361 /nfs/dbraw/zinc/30/73/61/606307361.db2.gz DZMWXUBXIBFULA-ZDUSSCGKSA-N 1 0 382.449 1.863 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)N2CCO[C@@H](c3cccc(-c4nn[nH]n4)c3)C2)CC1 ZINC000823850807 608080691 /nfs/dbraw/zinc/08/06/91/608080691.db2.gz UOEGDKHQRPIGOW-GOSISDBHSA-N 1 0 380.452 1.112 20 30 GDEDRO N#CCc1ccc(OC[C@H](O)C[NH2+]C2(c3cccc(-c4nn[nH]n4)c3)CC2)cc1 ZINC000826382658 608529895 /nfs/dbraw/zinc/52/98/95/608529895.db2.gz PFWTXDQOLYUGMB-GOSISDBHSA-N 1 0 390.447 1.951 20 30 GDEDRO C#CC[N@H+]1CCC[C@H]1COC(=O)[C@@H]1CCCN1c1ccc(-c2nn[nH]n2)cc1 ZINC000823849794 609255799 /nfs/dbraw/zinc/25/57/99/609255799.db2.gz AESPLHFDIXOYTM-ROUUACIJSA-N 1 0 380.452 1.476 20 30 GDEDRO C[NH2+]CCCc1[nH]nc(NC(=O)c2cc(I)c[nH]2)c1C#N ZINC000534792299 650230979 /nfs/dbraw/zinc/23/09/79/650230979.db2.gz OZLOZRBXJQCGSV-UHFFFAOYSA-N 1 0 398.208 1.618 20 30 GDEDRO CC[NH+]=C(NC[C@]1(O)CCSC1)N1CCN(c2nc(CC)ns2)CC1 ZINC000153150258 644793122 /nfs/dbraw/zinc/79/31/22/644793122.db2.gz ZQNYYZOVBOOELU-MRXNPFEDSA-N 1 0 384.575 1.056 20 30 GDEDRO CC[NH+]=C(NCCOc1ncccc1Cl)N1CCS(=O)(=O)C(C)(C)C1 ZINC000261962030 645119932 /nfs/dbraw/zinc/11/99/32/645119932.db2.gz KJOFOHDKSWGFAJ-UHFFFAOYSA-N 1 0 388.921 1.588 20 30 GDEDRO C[NH+]=C(NCCN(C)S(=O)(=O)c1cccs1)N1CC[C@]2(CCOC2)C1 ZINC000261977818 645119939 /nfs/dbraw/zinc/11/99/39/645119939.db2.gz OBWRNLYKAJNYQK-INIZCTEOSA-N 1 0 386.543 1.056 20 30 GDEDRO CC1(C)CN(C(NC[C@@H]2CCS(=O)(=O)C2)=[NH+]C[C@@H]2CCOC2)CCS1 ZINC000262342756 645128112 /nfs/dbraw/zinc/12/81/12/645128112.db2.gz CWUIFSCCQPENCU-GJZGRUSLSA-N 1 0 389.587 1.231 20 30 GDEDRO CC[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N1CCc2ccccc21 ZINC000262345780 645128157 /nfs/dbraw/zinc/12/81/57/645128157.db2.gz DHCKSGPRJLRGTD-UHFFFAOYSA-N 1 0 382.555 1.393 20 30 GDEDRO C[NH+]=C(NCc1nncn1C)N[C@@H]1CCN(c2ccc(Br)cc2)C1 ZINC000262973460 645144039 /nfs/dbraw/zinc/14/40/39/645144039.db2.gz SGVJSOYKTBRLCG-CYBMUJFWSA-N 1 0 392.305 1.522 20 30 GDEDRO CO[C@H]1C[C@@H](C(=O)NCCNS(=O)(=O)c2cc(C)sc2C)[N@H+](C)C1 ZINC000328976078 645292040 /nfs/dbraw/zinc/29/20/40/645292040.db2.gz QCLFSNLNJPIOKG-STQMWFEESA-N 1 0 375.516 1.319 20 30 GDEDRO CC[N@@H+]1CCC[C@H](NC(=O)c2ccc(S(N)(=O)=O)c(Br)c2)C1 ZINC000330687360 645400386 /nfs/dbraw/zinc/40/03/86/645400386.db2.gz TWMYKUQOQCDAGX-NSHDSACASA-N 1 0 390.303 1.885 20 30 GDEDRO C[C@H](CN1CC[NH+](C)CC1)NC(=O)c1cc(Br)cnc1N(C)C ZINC000330755918 645410086 /nfs/dbraw/zinc/41/00/86/645410086.db2.gz KCUMHMQAPCVXEO-GFCCVEGCSA-N 1 0 384.322 1.851 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)N1CC[C@H]([NH2+]C)C1 ZINC000423237532 646120643 /nfs/dbraw/zinc/12/06/43/646120643.db2.gz UHXXMHONOUYKPD-AWEZNQCLSA-N 1 0 398.276 1.923 20 30 GDEDRO CC[NH+]1CCN(CC(C)(C)NS(=O)(=O)c2ccc(C#N)c(Cl)c2)CC1 ZINC000452059866 647307962 /nfs/dbraw/zinc/30/79/62/647307962.db2.gz PRTSHBAHDNXUIY-UHFFFAOYSA-N 1 0 384.933 1.906 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)NCCNc2cc[nH+]cc2)ccc1Br ZINC000583395108 652037789 /nfs/dbraw/zinc/03/77/89/652037789.db2.gz HOPIMWCGVSYTML-UHFFFAOYSA-N 1 0 388.225 1.304 20 30 GDEDRO C[NH2+]C[C@@H]1C[C@H](F)CN1C(=O)C(=O)Nc1ccc(C#N)c(Br)c1 ZINC000591306344 652161195 /nfs/dbraw/zinc/16/11/95/652161195.db2.gz LJBRJDXSZXBHPU-JQWIXIFHSA-N 1 0 383.221 1.418 20 30 GDEDRO N#Cc1cc(Br)ccc1Cn1cc(CCN2CCC([NH3+])CC2)nn1 ZINC000603243833 652688421 /nfs/dbraw/zinc/68/84/21/652688421.db2.gz PLJFDWDTHIRBFY-UHFFFAOYSA-N 1 0 389.301 1.926 20 30 GDEDRO Cc1cc(Br)cc2c1NC(=O)C2=NNC(=S)NCCC[NH+](C)C ZINC000731928050 654453521 /nfs/dbraw/zinc/45/35/21/654453521.db2.gz CCQYHRGGCUXNMR-UHFFFAOYSA-N 1 0 398.330 1.830 20 30 GDEDRO CC(C)(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H]2C[NH2+]C[C@H]2C#N)c1 ZINC000834480725 655069769 /nfs/dbraw/zinc/06/97/69/655069769.db2.gz VICLVHQFAYJXDT-QMTHXVAHSA-N 1 0 384.889 1.258 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@H]1NC(=O)c1ccc([N+](=O)[O-])cc1I ZINC000834494149 655070325 /nfs/dbraw/zinc/07/03/25/655070325.db2.gz KUTAVYAGAXYOGS-WRWORJQWSA-N 1 0 386.149 1.041 20 30 GDEDRO C=CCS(=O)(=O)CC[NH2+][C@@H]1CCOC[C@H]1[C@@H](C)NC(=O)OC(C)(C)C ZINC000796931647 655225849 /nfs/dbraw/zinc/22/58/49/655225849.db2.gz GQPIKKVBPUYRQX-QLFBSQMISA-N 1 0 376.519 1.495 20 30 GDEDRO C=CCS(=O)(=O)CC[NH2+][C@@H]1CCOC[C@H]1[C@H](C)NC(=O)OC(C)(C)C ZINC000796931653 655225879 /nfs/dbraw/zinc/22/58/79/655225879.db2.gz GQPIKKVBPUYRQX-SOUVJXGZSA-N 1 0 376.519 1.495 20 30 GDEDRO CC[NH+](CC)CCN1C(=O)C(=NNC[C@@H](C)O)c2cc(Br)ccc21 ZINC000814965669 655276298 /nfs/dbraw/zinc/27/62/98/655276298.db2.gz CIUQHLFQKAUZAC-GFCCVEGCSA-N 1 0 397.317 1.812 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)Nc1cc(Br)ccc1N1CCOCC1 ZINC000841060304 655308192 /nfs/dbraw/zinc/30/81/92/655308192.db2.gz JMZLVROIIVYZNX-BXUZGUMPSA-N 1 0 394.273 1.519 20 30 GDEDRO CC(=O)N[C@H](CC(=O)N[C@H]1C[NH2+]C[C@@H]1C#N)c1ccc(Br)cc1 ZINC000843464205 655395693 /nfs/dbraw/zinc/39/56/93/655395693.db2.gz ZWNMKCHGFRVUJF-CFVMTHIKSA-N 1 0 379.258 1.244 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)CNS(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000843897573 655402814 /nfs/dbraw/zinc/40/28/14/655402814.db2.gz ZXHYKKCMOCPPRL-UHFFFAOYSA-N 1 0 392.308 1.343 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N(C)[C@@H]2CC[N@H+](C)[C@@H](C)C2)s1 ZINC000820242597 655406041 /nfs/dbraw/zinc/40/60/41/655406041.db2.gz WBDBWKQRBYTRPZ-UONOGXRCSA-N 1 0 385.555 1.696 20 30 GDEDRO C[NH+]=C(NCCNS(=O)(=O)c1ccc(Cl)cc1F)NCc1ccco1 ZINC000849107572 655517380 /nfs/dbraw/zinc/51/73/80/655517380.db2.gz AXOFUUCZGUHOPJ-UHFFFAOYSA-N 1 0 388.852 1.716 20 30 GDEDRO O=C(C#CC1CC[NH2+]CC1)N1CCNC(=O)[C@@H]1c1ccc(Br)cc1 ZINC000852889720 655625351 /nfs/dbraw/zinc/62/53/51/655625351.db2.gz PSRDWLNQCILTDE-KRWDZBQOSA-N 1 0 390.281 1.452 20 30 GDEDRO N#Cc1ncc(Br)cc1N1CC[NH+]([C@H]2CCNC(=O)CC2)CC1 ZINC000853672288 655647091 /nfs/dbraw/zinc/64/70/91/655647091.db2.gz DCVDAXZXDRRNCT-CYBMUJFWSA-N 1 0 378.274 1.506 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)NC[C@H]2C[C@H]3CC[C@@H](C2)[NH2+]3)ccc1Br ZINC000868308419 656150428 /nfs/dbraw/zinc/15/04/28/656150428.db2.gz XPTPUTUVKGOVLG-LMKPVCQUSA-N 1 0 391.269 1.906 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)NC2CC[NH+](CCC)CC2)s1 ZINC000873828958 656420318 /nfs/dbraw/zinc/42/03/18/656420318.db2.gz JCGXJMVRFJOMFN-UHFFFAOYSA-N 1 0 385.555 1.746 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)NCC[N@H+]2CCC[C@@H](C)C2)s1 ZINC000874040808 656438364 /nfs/dbraw/zinc/43/83/64/656438364.db2.gz GLXBDKFZSXPECA-CQSZACIVSA-N 1 0 385.555 1.603 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@H]2CC[N@@H+]3CCCC[C@@H]23)s1 ZINC000874050503 656439155 /nfs/dbraw/zinc/43/91/55/656439155.db2.gz RIOPWWKANITCDK-GJZGRUSLSA-N 1 0 383.539 1.498 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCC(C[NH2+]CC)CC2)s1 ZINC000876540443 656611671 /nfs/dbraw/zinc/61/16/71/656611671.db2.gz KKFOEUGXECLMRC-UHFFFAOYSA-N 1 0 385.555 1.603 20 30 GDEDRO C=C(Cl)C[C@@H]([NH3+])C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000876551653 656613007 /nfs/dbraw/zinc/61/30/07/656613007.db2.gz VSXITWPLIHZCMI-CQSZACIVSA-N 1 0 375.853 1.129 20 30 GDEDRO C=C(Cl)C[C@@H]([NH3+])C(=O)N(Cc1ccc(OC)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000876599717 656616535 /nfs/dbraw/zinc/61/65/35/656616535.db2.gz IZKICEAJPZUGQV-GOEBONIOSA-N 1 0 386.901 1.681 20 30 GDEDRO N#Cc1ccc(NC(=O)CC[N@@H+]2CC[C@@H]3CS(=O)(=O)C[C@@H]3C2)cc1Cl ZINC000879934847 656843551 /nfs/dbraw/zinc/84/35/51/656843551.db2.gz YHUWSDTXTKYLSU-KGLIPLIRSA-N 1 0 381.885 1.907 20 30 GDEDRO C#CCN(C(=O)C(=O)N[C@@H]1CC[C@@H]2SCCS[C@@H]12)C1CC[NH+](C)CC1 ZINC000930561050 657034265 /nfs/dbraw/zinc/03/42/65/657034265.db2.gz SYWKHRJKEVTLNA-PMPSAXMXSA-N 1 0 381.567 1.038 20 30 GDEDRO COC(=O)[C@H]1CN(C(=O)Nc2ccc(Br)c(C#N)n2)CC[N@H+](C)C1 ZINC000883113130 657272890 /nfs/dbraw/zinc/27/28/90/657272890.db2.gz JVBLYRWHGDNPNF-SNVBAGLBSA-N 1 0 396.245 1.284 20 30 GDEDRO N#Cc1cc(Br)ccc1Cn1cc(CN2CCC[C@@H]([NH3+])C2)nn1 ZINC000887447173 657783465 /nfs/dbraw/zinc/78/34/65/657783465.db2.gz VKACCRNDVKHELD-OAHLLOKOSA-N 1 0 375.274 1.884 20 30 GDEDRO C=C(Br)C[NH2+]Cc1cn(CC(=O)OCC)nc1-c1cnn(C)c1 ZINC000894242196 658526023 /nfs/dbraw/zinc/52/60/23/658526023.db2.gz VHHAQOWWKSUQPX-UHFFFAOYSA-N 1 0 382.262 1.845 20 30 GDEDRO COCCOc1ccc(NC(=O)N[C@@H]2C[NH2+]C[C@H]2C#N)cc1Br ZINC000904552729 659403860 /nfs/dbraw/zinc/40/38/60/659403860.db2.gz XBLWVZUXMVANET-ZWNOBZJWSA-N 1 0 383.246 1.707 20 30 GDEDRO C=CCNC(=O)Cc1noc(C[C@@H]([NH3+])Cc2ccc(Br)cc2)n1 ZINC000904682605 659405947 /nfs/dbraw/zinc/40/59/47/659405947.db2.gz RJRQJUMDISUWJM-ZDUSSCGKSA-N 1 0 379.258 1.789 20 30 GDEDRO Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCC#CC[NH+](C)C)C2)s1 ZINC000913516379 660084641 /nfs/dbraw/zinc/08/46/41/660084641.db2.gz NJJJUWBZNGJOHG-HNNXBMFYSA-N 1 0 383.539 1.138 20 30 GDEDRO C[NH+](C)CC1(O)CCN(C(=O)COc2ccc(C#N)c(Br)c2)CC1 ZINC000913677150 660091990 /nfs/dbraw/zinc/09/19/90/660091990.db2.gz BTDGHSOUMYFKCD-UHFFFAOYSA-N 1 0 396.285 1.615 20 30 GDEDRO N#Cc1cn(CC(=O)NC2CC[NH+](C3CC3)CC2)nc1I ZINC000849924106 677679359 /nfs/dbraw/zinc/67/93/59/677679359.db2.gz SWEBQMMVHXOKPH-UHFFFAOYSA-N 1 0 399.236 1.102 20 30 GDEDRO COc1cc(N2CCc3c(nnn3C)[C@H]2COCC[NH+]2CCCC2)ncc1C#N ZINC001164715769 720166575 /nfs/dbraw/zinc/16/65/75/720166575.db2.gz WLFSZRPQJZFOJH-QGZVFWFLSA-N 1 0 397.483 1.307 20 30 GDEDRO CCc1nc(C#N)c(C#N)nc1N1CC[C@]2(C1)C[N@H+](CC1CC1)C[C@H]2COC ZINC001164816593 720194280 /nfs/dbraw/zinc/19/42/80/720194280.db2.gz LTOXPDGBPJUDOF-HRAATJIYSA-N 1 0 380.496 1.967 20 30 GDEDRO CCc1nc(C#N)c(C#N)nc1N1CC[C@@]2(C1)C[N@H+](CC1CC1)C[C@@H]2COC ZINC001164816597 720195068 /nfs/dbraw/zinc/19/50/68/720195068.db2.gz LTOXPDGBPJUDOF-IERDGZPVSA-N 1 0 380.496 1.967 20 30 GDEDRO C[NH+]1CCC(CN2C(=O)CC[C@H]3[C@H]2CCN3c2nc(Cl)cnc2C#N)CC1 ZINC001164818659 720303519 /nfs/dbraw/zinc/30/35/19/720303519.db2.gz AYTGIUOBIFJHKV-JKSUJKDBSA-N 1 0 388.903 1.913 20 30 GDEDRO C[NH+]1CCC(CN2C(=O)CC[C@H]3[C@@H]2CCN3c2ncc([N+](=O)[O-])cc2C#N)CC1 ZINC001164818970 720312665 /nfs/dbraw/zinc/31/26/65/720312665.db2.gz CDTDQYLHQPWXFQ-ROUUACIJSA-N 1 0 398.467 1.773 20 30 GDEDRO C=CCNC(=O)c1cccnc1N1C[C@@H]2CC[N@@H+](Cc3cnn(C)c3)C[C@H]2C1 ZINC001164765962 721196572 /nfs/dbraw/zinc/19/65/72/721196572.db2.gz ITNHRLXYUWNSAA-ROUUACIJSA-N 1 0 380.496 1.689 20 30 GDEDRO CN(C)C(=O)C[N@@H+]1CCOCC2(CCN(c3cc(Cl)cc(C#N)n3)CC2)C1 ZINC001164869328 721269451 /nfs/dbraw/zinc/26/94/51/721269451.db2.gz KHWQEWWTTGJMMA-UHFFFAOYSA-N 1 0 391.903 1.614 20 30 GDEDRO Cc1cnc(N2CC[C@]3(C2)CCC[C@H](C[NH+]2CCN(C)CC2)O3)c(C=NO)c1 ZINC001164899393 721426890 /nfs/dbraw/zinc/42/68/90/721426890.db2.gz YLAMUFFLDPUMBR-CTNGQTDRSA-N 1 0 387.528 1.964 20 30 GDEDRO C[NH+]1CCN(Cc2cn3c(n2)CN(c2ccc4c(C#N)c[nH]c4n2)CC3)CC1 ZINC001164798237 721515224 /nfs/dbraw/zinc/51/52/24/721515224.db2.gz QDPIOMFECWPOFZ-UHFFFAOYSA-N 1 0 376.468 1.399 20 30 GDEDRO COc1nc(N2CCC3(CC2)COCC[N@H+](Cc2ccncc2)C3)ncc1C#N ZINC001164961185 722053988 /nfs/dbraw/zinc/05/39/88/722053988.db2.gz USZBLBNPSYESNY-UHFFFAOYSA-N 1 0 394.479 1.871 20 30 GDEDRO C[NH+](C)CCOCc1ncn2c1CN(c1ncc(Cl)nc1C#N)CCC2 ZINC001165001019 722251360 /nfs/dbraw/zinc/25/13/60/722251360.db2.gz YKXKCVWHNOBHFD-UHFFFAOYSA-N 1 0 375.864 1.687 20 30 GDEDRO N#Cc1cc(C(=O)N2CC[C@H]3C[N@H+](Cc4ccc(-c5nn[nH]n5)cc4)C[C@H]32)c[nH]1 ZINC001571288517 945988144 /nfs/dbraw/zinc/98/81/44/945988144.db2.gz PUSSMQJXLJXKML-MAUKXSAKSA-N 1 0 388.435 1.413 20 30 GDEDRO N#Cc1ccc(C[NH2+]CC2CCN(C(=O)c3cc(-c4nn[nH]n4)c[nH]3)CC2)cc1 ZINC001571298208 946208092 /nfs/dbraw/zinc/20/80/92/946208092.db2.gz CJAKTTIQWYATHX-UHFFFAOYSA-N 1 0 390.451 1.708 20 30 GDEDRO N#Cc1ccc(C[NH2+][C@@H]2CCC[C@@H](NC(=O)c3cc(-c4nn[nH]n4)c[nH]3)C2)cc1 ZINC001571298163 946209096 /nfs/dbraw/zinc/20/90/96/946209096.db2.gz AXUAXPVBGARUJT-IAGOWNOFSA-N 1 0 390.451 1.897 20 30 GDEDRO CC[C@@H]1[C@@H](NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)CC[N@@H+]1Cc1ccc(C#N)cc1 ZINC001571298655 946224227 /nfs/dbraw/zinc/22/42/27/946224227.db2.gz IMOZPAMZXNQETN-MAUKXSAKSA-N 1 0 390.451 1.849 20 30 GDEDRO CN(Cc1ccccc1C#N)[C@@H]1CCCN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001571299199 946244318 /nfs/dbraw/zinc/24/43/18/946244318.db2.gz OYWGXSQAVCWOKW-QGZVFWFLSA-N 1 0 390.451 1.803 20 30 GDEDRO CC1(C)CN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)C[C@@H]1[NH2+]Cc1ccc(C#N)cc1 ZINC001571299439 946250369 /nfs/dbraw/zinc/25/03/69/946250369.db2.gz RJSMLPZDVQVZIB-KRWDZBQOSA-N 1 0 390.451 1.707 20 30 GDEDRO Cc1cc(N[C@H]2CC[C@H](NC(=O)c3c[nH]c(C#N)c3)CC2)c(-c2nn[nH]n2)c[nH+]1 ZINC001571302840 946315045 /nfs/dbraw/zinc/31/50/45/946315045.db2.gz HIEPPQVMEPCFKL-HDJSIYSDSA-N 1 0 391.439 1.345 20 30 GDEDRO C#CCOCCC(=O)N1C[C@@H]([NH2+]Cc2cc(-c3nn[nH]n3)ccc2F)C[C@@H]1C ZINC001573287594 946840612 /nfs/dbraw/zinc/84/06/12/946840612.db2.gz NWWUHFPHCOFEPO-BBRMVZONSA-N 1 0 386.431 1.125 20 30 GDEDRO C#Cc1ccc(C(=O)NC[C@H]2C[C@H]([NH2+]Cc3cccc(-c4nn[nH]n4)c3)C2)nc1 ZINC001573287915 946850293 /nfs/dbraw/zinc/85/02/93/946850293.db2.gz LYLRLBYNIFPUSX-SAABIXHNSA-N 1 0 387.447 1.541 20 30 GDEDRO C#Cc1ccc(C(=O)N(C)CC[NH2+]Cc2ccc(OC)c(-c3nn[nH]n3)c2)cc1 ZINC001573288013 946852732 /nfs/dbraw/zinc/85/27/32/946852732.db2.gz HHVDCWGBQPLYPG-UHFFFAOYSA-N 1 0 390.447 1.718 20 30 GDEDRO C#CCOCCC(=O)N1CC[C@@H](C)C[C@H]1C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1 ZINC001573288242 946861588 /nfs/dbraw/zinc/86/15/88/946861588.db2.gz TXUIKNOTEHOWHX-APWZRJJASA-N 1 0 396.495 1.623 20 30 GDEDRO C#CCOCCC(=O)NCC[C@H]1CC[N@H+](Cc2ccccc2-c2nn[nH]n2)C1 ZINC001573288497 946867292 /nfs/dbraw/zinc/86/72/92/946867292.db2.gz LRZGEFBIJRHSPY-INIZCTEOSA-N 1 0 382.468 1.235 20 30 GDEDRO C#Cc1ccc(C(=O)N2CC[C@@H](CCNc3cc[nH+]cc3-c3nn[nH]n3)C2)cn1 ZINC001573290347 946903262 /nfs/dbraw/zinc/90/32/62/946903262.db2.gz XLGHIVUXMFJWIO-CQSZACIVSA-N 1 0 388.435 1.024 20 30 GDEDRO C=C(Br)C[NH2+][C@H](CNC(=O)c1ccc(-c2nn[nH]n2)[nH]1)C(C)C ZINC001573291435 946919835 /nfs/dbraw/zinc/91/98/35/946919835.db2.gz CQJGGFYFLTVJBA-GFCCVEGCSA-N 1 0 382.266 1.447 20 30 GDEDRO C=C(Cl)C[N@@H+]1CC[C@@]2(CNC(=O)c3c[nH]c(-c4nn[nH]n4)c3)CCC[C@@H]12 ZINC001573294621 946994035 /nfs/dbraw/zinc/99/40/35/946994035.db2.gz DUJOPSHKYISFJT-RHSMWYFYSA-N 1 0 375.864 1.922 20 30 GDEDRO C=C(Cl)C[NH2+][C@@H]1CCC[C@H]2CN(C(=O)c3c[nH]c(-c4nn[nH]n4)c3)C[C@H]21 ZINC001573295209 947012177 /nfs/dbraw/zinc/01/21/77/947012177.db2.gz MOYIXLJQLKMGIX-IACUBPJLSA-N 1 0 375.864 1.778 20 30 GDEDRO C[C@H](C#N)C(=O)N1CC2(C1)CC[NH+](Cc1ccc(-c3nn[nH]n3)c(F)c1)CC2 ZINC001573565863 947018782 /nfs/dbraw/zinc/01/87/82/947018782.db2.gz WWAYTNGOVNEDMA-CYBMUJFWSA-N 1 0 383.431 1.590 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC2(C1)CC[NH+](Cc1cccc(-c3nn[nH]n3)c1)CC2 ZINC001573568139 947068779 /nfs/dbraw/zinc/06/87/79/947068779.db2.gz YESWJVSRASVSFW-OAHLLOKOSA-N 1 0 379.468 1.841 20 30 GDEDRO C=CC(C)(C)CC(=O)N1CCO[C@@H](C[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001573304866 947145801 /nfs/dbraw/zinc/14/58/01/947145801.db2.gz IIBPVAXELRTYJI-KRWDZBQOSA-N 1 0 384.484 1.786 20 30 GDEDRO C[C@H](C#N)C(=O)NC[C@H]([NH2+]Cc1ccc(-c2nn[nH]n2)cc1)c1ccccc1 ZINC001573576239 947150031 /nfs/dbraw/zinc/15/00/31/947150031.db2.gz FQIAEUYHGRLUQO-KDOFPFPSSA-N 1 0 375.436 1.973 20 30 GDEDRO C[C@H](C#N)C(=O)NCC1(C)CC[NH+](Cc2ccc(F)c(-c3nn[nH]n3)c2)CC1 ZINC001573577022 947159468 /nfs/dbraw/zinc/15/94/68/947159468.db2.gz LBECAMJWYIWNTL-CYBMUJFWSA-N 1 0 385.447 1.884 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N1CCC([C@H](C)Nc2cc[nH+]cc2-c2nn[nH]n2)CC1 ZINC001573308990 947189395 /nfs/dbraw/zinc/18/93/95/947189395.db2.gz ATFFKRLDIBPNKW-DJJJIMSYSA-N 1 0 385.472 1.050 20 30 GDEDRO C[C@H](C#N)C(=O)NC[C@H]1C[N@H+](Cc2cccc(-c3nn[nH]n3)c2)CCC1(F)F ZINC001573582562 947193319 /nfs/dbraw/zinc/19/33/19/947193319.db2.gz FJVUZHDUCKMCRR-DOMZBBRYSA-N 1 0 389.410 1.600 20 30 GDEDRO C[C@@H](C#N)C(=O)NC[C@H]1C[N@H+](Cc2cccc(-c3nn[nH]n3)c2)CCC1(F)F ZINC001573582568 947194125 /nfs/dbraw/zinc/19/41/25/947194125.db2.gz FJVUZHDUCKMCRR-WFASDCNBSA-N 1 0 389.410 1.600 20 30 GDEDRO C=C[C@](C)(O)CC(=O)NC[C@H]1CCC[N@@H+]1Cc1ccc(-c2nn[nH]n2)s1 ZINC001573309499 947199781 /nfs/dbraw/zinc/19/97/81/947199781.db2.gz JOFYJTJDAHGHCU-PXAZEXFGSA-N 1 0 376.486 1.336 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N1CC[C@@H]([N@H+](C)Cc2ccc(-c3nn[nH]n3)c(F)c2)C1 ZINC001573310347 947222064 /nfs/dbraw/zinc/22/20/64/947222064.db2.gz WWIYQXWCFYTKEP-AUUYWEPGSA-N 1 0 388.447 1.366 20 30 GDEDRO C=CCC(C)(C)C(=O)N(C)C[C@@H](O)CN(C)c1cc(C)[nH+]cc1-c1nn[nH]n1 ZINC001573318670 947311197 /nfs/dbraw/zinc/31/11/97/947311197.db2.gz FJNXQHIZSOXEPJ-AWEZNQCLSA-N 1 0 387.488 1.428 20 30 GDEDRO C=CCCCCC[NH2+][C@@]1(CO)CCCN(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1 ZINC001573335158 947475226 /nfs/dbraw/zinc/47/52/26/947475226.db2.gz MVTXMYRHEFLNRD-IBGZPJMESA-N 1 0 387.488 1.498 20 30 GDEDRO C=CCCOCC(=O)N1CC[C@@H](C[NH2+]Cc2cc(-c3nn[nH]n3)ccc2F)C1 ZINC001573336028 947498345 /nfs/dbraw/zinc/49/83/45/947498345.db2.gz HHGJZKVSYMYULW-AWEZNQCLSA-N 1 0 388.447 1.537 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)NC[C@@H](CC)[NH2+]Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001573351551 947617492 /nfs/dbraw/zinc/61/74/92/947617492.db2.gz RXTIKVXSKDMHFR-OIISXLGYSA-N 1 0 388.447 1.581 20 30 GDEDRO Cc1onc(CC(=O)N(CC[NH+](C)C)Cc2cccc(-c3nn[nH]n3)c2)c1C#N ZINC000826343500 947990214 /nfs/dbraw/zinc/99/02/14/947990214.db2.gz CTJPXBQUIBWWDM-UHFFFAOYSA-N 1 0 394.439 1.168 20 30 GDEDRO C[C@@H](CNC(=O)c1cc(C#N)c[nH]1)[N@H+](C)Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001574995368 950506643 /nfs/dbraw/zinc/50/66/43/950506643.db2.gz FGKQQJRSNZMPIB-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@H](C[NH2+]Cc1cc(-c2nn[nH]n2)ccc1F)N(C)C(=O)c1c[nH]c(C#N)c1 ZINC001575079459 951692731 /nfs/dbraw/zinc/69/27/31/951692731.db2.gz PTTGKKFORYBMAV-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H](CNC(=O)c1ccc(-c2nn[nH]n2)[nH]1)C[NH2+]Cc1cc(F)ccc1C#N ZINC001575081221 951722516 /nfs/dbraw/zinc/72/25/16/951722516.db2.gz QDDHILJSWCTDMV-NSHDSACASA-N 1 0 382.403 1.361 20 30 GDEDRO C[C@@H](CNC(=O)c1ccc(C#N)[nH]1)C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1F ZINC001575091377 951775038 /nfs/dbraw/zinc/77/50/38/951775038.db2.gz SAWWLVKUFPOPFF-LLVKDONJSA-N 1 0 382.403 1.361 20 30 GDEDRO C[C@H](C[NH2+]Cc1ccc(C#N)c(F)c1)N(C)C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001575102369 951866909 /nfs/dbraw/zinc/86/69/09/951866909.db2.gz MAMBILOWFDFISP-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO N#Cc1ccccc1C[NH2+][C@@H]1CCCN(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1 ZINC001571119401 952490882 /nfs/dbraw/zinc/49/08/82/952490882.db2.gz AVZNHFBVIVODKN-MRXNPFEDSA-N 1 0 376.424 1.461 20 30 GDEDRO CN(C[C@H]1CCCN1C(=O)c1ccc(C#N)[nH]1)c1cc[nH+]cc1-c1nn[nH]n1 ZINC001571124847 952545493 /nfs/dbraw/zinc/54/54/93/952545493.db2.gz WLLGRUSPYBXWAV-CYBMUJFWSA-N 1 0 377.412 1.202 20 30 GDEDRO COc1ccc(-c2nn[nH]n2)cc1C[NH2+]C[C@H]1CCCCN1C(=O)[C@@H](C)C#N ZINC001571232619 953188689 /nfs/dbraw/zinc/18/86/89/953188689.db2.gz IGVLOJVMZJJLAV-XJKSGUPXSA-N 1 0 383.456 1.506 20 30 GDEDRO C[NH+](C)CCCN(CCC#N)C(=O)C(=O)Nc1cncc(Br)c1 ZINC000122165877 530967704 /nfs/dbraw/zinc/96/77/04/530967704.db2.gz OGMMWMVPWVLIDA-UHFFFAOYSA-N 1 0 382.262 1.477 20 30 GDEDRO C[NH+]=C(NCCNS(=O)(=O)c1ccc(Cl)s1)NCc1ccco1 ZINC000130529392 531062527 /nfs/dbraw/zinc/06/25/27/531062527.db2.gz APBILVCTPVRYKA-UHFFFAOYSA-N 1 0 376.891 1.638 20 30 GDEDRO CN1CCO[C@@H]([C@@H](NS(=O)(=O)CC2(C#N)CC2)c2ccc(Cl)cc2)C1 ZINC000248625809 531079750 /nfs/dbraw/zinc/07/97/50/531079750.db2.gz FPWAHOFWHUXFID-CVEARBPZSA-N 1 0 383.901 1.935 20 30 GDEDRO [NH2+]=C(NCc1cccc(Br)c1)N1CCN(c2ncccn2)CC1 ZINC000261999329 531105063 /nfs/dbraw/zinc/10/50/63/531105063.db2.gz PCBZNIHINMEXFU-UHFFFAOYSA-N 1 0 375.274 1.876 20 30 GDEDRO N#C[C@@H]1CN(S(=O)(=O)NCC2CC[NH+](Cc3cccs3)CC2)CCO1 ZINC000409588167 531258336 /nfs/dbraw/zinc/25/83/36/531258336.db2.gz SXUKKDPTJJMCDZ-OAHLLOKOSA-N 1 0 384.527 1.019 20 30 GDEDRO [NH2+]=C(NCCCN1CCOCC1)NC[C@@H](O)c1c(Cl)cccc1Cl ZINC000292325372 531348899 /nfs/dbraw/zinc/34/88/99/531348899.db2.gz MTUUJEBGJLJGTC-CQSZACIVSA-N 1 0 375.300 1.653 20 30 GDEDRO Cn1ncc(C(=O)N(CCC#N)CCC[NH+](C)C)c1I ZINC000293992882 531457122 /nfs/dbraw/zinc/45/71/22/531457122.db2.gz FOJAAJAJBFDRGD-UHFFFAOYSA-N 1 0 389.241 1.332 20 30 GDEDRO C[C@H](CNC(=O)c1cccc(C#N)c1Br)C[NH+]1CCN(C)CC1 ZINC000448974137 531463836 /nfs/dbraw/zinc/46/38/36/531463836.db2.gz AFOCUQRNOUPWAZ-CYBMUJFWSA-N 1 0 379.302 1.934 20 30 GDEDRO C[NH+]1CCN(CCCNC(=O)COc2ccc(C#N)c(Br)c2)CC1 ZINC000449160409 531467082 /nfs/dbraw/zinc/46/70/82/531467082.db2.gz BEKZRYLMVWLCQC-UHFFFAOYSA-N 1 0 395.301 1.453 20 30 GDEDRO C[C@@H](CNC(=O)COc1ccc(C#N)c(Br)c1)N1CC[NH+](C)CC1 ZINC000449887724 531481016 /nfs/dbraw/zinc/48/10/16/531481016.db2.gz KRDRNVQQSITTGE-ZDUSSCGKSA-N 1 0 395.301 1.452 20 30 GDEDRO C[C@H](CNC(=O)COc1cccc(Br)c1C#N)N1CC[NH+](C)CC1 ZINC000449884817 531481197 /nfs/dbraw/zinc/48/11/97/531481197.db2.gz CCDKVEIYTOAETG-CYBMUJFWSA-N 1 0 395.301 1.452 20 30 GDEDRO C[C@@H]([NH3+])[C@H]1CCCN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C1 ZINC000415445011 531487287 /nfs/dbraw/zinc/48/72/87/531487287.db2.gz SCFAIQHHWGWLKG-PWSUYJOCSA-N 1 0 379.258 1.845 20 30 GDEDRO N#Cc1ccc(OCC(=O)NCC2CC[NH+](CCO)CC2)cc1Br ZINC000450170908 531487687 /nfs/dbraw/zinc/48/76/87/531487687.db2.gz YCEDNZSHOOMORI-UHFFFAOYSA-N 1 0 396.285 1.520 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N[C@@H]2C[C@H]2C2CC[NH2+]CC2)ccc1Br ZINC000415746008 531523144 /nfs/dbraw/zinc/52/31/44/531523144.db2.gz TWTVZSRDZWEGKK-DZGCQCFKSA-N 1 0 391.269 1.764 20 30 GDEDRO C[C@@H]1CCN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C[C@H]1C[NH3+] ZINC000415844465 531541750 /nfs/dbraw/zinc/54/17/50/531541750.db2.gz JATVFHZTSLYNRK-ZYHUDNBSSA-N 1 0 379.258 1.703 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N[C@@H]2CC[C@H]3C[NH2+]C[C@H]3C2)cc1Br ZINC000415868538 531545867 /nfs/dbraw/zinc/54/58/67/531545867.db2.gz CKZJQJFDXCCPND-YNEHKIRRSA-N 1 0 391.269 1.764 20 30 GDEDRO CSCC[C@H]([NH3+])C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1 ZINC000269055737 531603406 /nfs/dbraw/zinc/60/34/06/531603406.db2.gz WKSOMOFWFXJCCY-SQQITKIUSA-N 1 0 384.527 1.518 20 30 GDEDRO C[NH+]1CCC(O)(CNS(=O)(=O)c2cc(Br)ccc2C#N)CC1 ZINC000416464052 531626994 /nfs/dbraw/zinc/62/69/94/531626994.db2.gz WNVWPJPYKSWRFJ-UHFFFAOYSA-N 1 0 388.287 1.056 20 30 GDEDRO C=C[C@@H]1OCCC[C@H]1[NH2+]CC(=O)NCC(=O)Nc1ccccc1Br ZINC000451674824 531663219 /nfs/dbraw/zinc/66/32/19/531663219.db2.gz NYJXTNNNOZCVGG-CABCVRRESA-N 1 0 396.285 1.827 20 30 GDEDRO Cc1c(NC(=O)C(=O)N2CC[C@H]3C[N@@H+](C)C[C@H]32)ccc(Br)c1C#N ZINC000591874306 531743341 /nfs/dbraw/zinc/74/33/41/531743341.db2.gz FNLQSFHUWVTAQM-XHDPSFHLSA-N 1 0 391.269 1.730 20 30 GDEDRO C[N@@H+]1CC[C@@H]2CN(C(=O)C3CN(c4ccc(Br)cc4C#N)C3)C[C@@H]21 ZINC000592803134 531801429 /nfs/dbraw/zinc/80/14/29/531801429.db2.gz VBNFZGRRJHBLIH-PXAZEXFGSA-N 1 0 389.297 1.919 20 30 GDEDRO COCCN(CCC#N)S(=O)(=O)NCC1([NH+]2CCSCC2)CCCC1 ZINC000369193291 531947705 /nfs/dbraw/zinc/94/77/05/531947705.db2.gz KNOAZYORDOTLAA-UHFFFAOYSA-N 1 0 390.575 1.044 20 30 GDEDRO COCCN(CC[NH+](C)C)C(=O)C(=O)Nc1cccc(C#N)c1Br ZINC000419665244 531949319 /nfs/dbraw/zinc/94/93/19/531949319.db2.gz NURWTRAFPWZCEJ-UHFFFAOYSA-N 1 0 397.273 1.296 20 30 GDEDRO C[C@@H]1C[N@@H+](C2CC2)C[C@H]1NC(=O)C(=O)Nc1cccc(C#N)c1Br ZINC000419671569 531950891 /nfs/dbraw/zinc/95/08/91/531950891.db2.gz GIBNAMZISKBQHT-QMTHXVAHSA-N 1 0 391.269 1.858 20 30 GDEDRO C[N@@H+]1CCC[C@@H](N2CCN(S(=O)(=O)c3ccc(Cl)cc3C#N)CC2)C1 ZINC000369673101 531970016 /nfs/dbraw/zinc/97/00/16/531970016.db2.gz BVBUOVQGAVXKHL-MRXNPFEDSA-N 1 0 382.917 1.612 20 30 GDEDRO N#CC1(C[C@@H](O)C[NH2+]CCNS(=O)(=O)c2ccc(F)cc2Cl)CC1 ZINC000600742462 532053656 /nfs/dbraw/zinc/05/36/56/532053656.db2.gz WFWLVQXZKRURRA-GFCCVEGCSA-N 1 0 375.853 1.402 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2CC[C@@H]3C[NH2+]C[C@@H]3C2)ccc1Br ZINC000332553492 532194242 /nfs/dbraw/zinc/19/42/42/532194242.db2.gz LILXUNDQSGTLMI-ZYHUDNBSSA-N 1 0 377.242 1.327 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)O[C@H](C)C(=O)Nc2ccccc2-c2nn[nH]n2)CC1 ZINC000735374186 599364950 /nfs/dbraw/zinc/36/49/50/599364950.db2.gz DUMNADYRENLZRZ-CYBMUJFWSA-N 1 0 382.424 1.082 20 30 GDEDRO N#Cc1cccc(OCCC[NH+]2CCN(c3ccc(-c4nn[nH]n4)cn3)CC2)c1 ZINC000822837678 606888285 /nfs/dbraw/zinc/88/82/85/606888285.db2.gz RKVHNFDZDKFWQE-UHFFFAOYSA-N 1 0 390.451 1.724 20 30 GDEDRO COCC[N@@H+](Cc1ccc(C#N)cc1)C[C@H](O)c1ccc(-c2nn[nH]n2)cc1 ZINC000821690326 606889831 /nfs/dbraw/zinc/88/98/31/606889831.db2.gz FXVBWMADVSJUOC-IBGZPJMESA-N 1 0 378.436 1.920 20 30 GDEDRO Cn1cc(C[NH2+]C2CCN(CC#N)CC2)c(-c2ccc(-c3nn[nH]n3)cc2)n1 ZINC000826361163 609338938 /nfs/dbraw/zinc/33/89/38/609338938.db2.gz NSWMQRBPVBEBPY-UHFFFAOYSA-N 1 0 377.456 1.345 20 30 GDEDRO CN(C)Cc1ccc(NC(=O)C(=O)NCC2(C#N)CC2)cc1Br ZINC000555689028 650694704 /nfs/dbraw/zinc/69/47/04/650694704.db2.gz JXVGNEIWXLBFRO-UHFFFAOYSA-N 1 0 379.258 1.869 20 30 GDEDRO C[NH+]=C(NCCNS(=O)(=O)c1ccccc1)N1CCS[C@@H](C(C)C)C1 ZINC000261785318 645117435 /nfs/dbraw/zinc/11/74/35/645117435.db2.gz PTVLDNKZTJOZKI-MRXNPFEDSA-N 1 0 384.571 1.614 20 30 GDEDRO CC[NH+]=C(NCCNS(=O)(=O)c1cccnc1)N1CCSC(C)(C)C1 ZINC000261913172 645119248 /nfs/dbraw/zinc/11/92/48/645119248.db2.gz JOGZWHUMUQHGHX-UHFFFAOYSA-N 1 0 385.559 1.153 20 30 GDEDRO C[C@@H]1C[C@H]([NH+]=C(NCc2cccs2)NC[C@@H]2CCS(=O)(=O)C2)CCO1 ZINC000262466475 645131497 /nfs/dbraw/zinc/13/14/97/645131497.db2.gz YIWIQWISFOSWDO-QLFBSQMISA-N 1 0 385.555 1.786 20 30 GDEDRO CCc1cccc(CC)c1NC(=[NH2+])NCCS(=O)(=O)N1CCSCC1 ZINC000304759180 645240040 /nfs/dbraw/zinc/24/00/40/645240040.db2.gz QWRGCXRUHCOZHK-UHFFFAOYSA-N 1 0 384.571 1.917 20 30 GDEDRO CCO[C@H](CNS(=O)(=O)c1cccc(Br)c1C#N)C[NH+](C)C ZINC000921634364 660317126 /nfs/dbraw/zinc/31/71/26/660317126.db2.gz UBEPCIDGPMUDNI-LLVKDONJSA-N 1 0 390.303 1.566 20 30 GDEDRO C[NH+](C)CCNS(=O)(=O)c1cccc(NC(=O)c2cscc2C#N)c1 ZINC000500110975 648100989 /nfs/dbraw/zinc/10/09/89/648100989.db2.gz HCLUTJBFTPCAPW-UHFFFAOYSA-N 1 0 378.479 1.712 20 30 GDEDRO N#Cc1c(Br)cccc1OCC(=O)NC[C@@]1(O)C[NH+]2CCC1CC2 ZINC000579492175 651862654 /nfs/dbraw/zinc/86/26/54/651862654.db2.gz BWIIZXLPXBYTKR-QGZVFWFLSA-N 1 0 394.269 1.272 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2CC[C@@H]3CC[NH2+][C@H]3C2)cc1Br ZINC000591304617 652160689 /nfs/dbraw/zinc/16/06/89/652160689.db2.gz LJTHEQFCOGDHLQ-HZMBPMFUSA-N 1 0 377.242 1.470 20 30 GDEDRO CC[C@H]1CN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC[C@@H]1[NH3+] ZINC000591303835 652160741 /nfs/dbraw/zinc/16/07/41/652160741.db2.gz DDKNWTHXWDZCPM-HZMBPMFUSA-N 1 0 379.258 1.845 20 30 GDEDRO N#Cc1cc(Br)ccc1CC(=O)N[C@H]1CCC[N@@H+](CCCO)C1 ZINC000593733026 652245703 /nfs/dbraw/zinc/24/57/03/652245703.db2.gz UXHMVUPVIGJGPK-INIZCTEOSA-N 1 0 380.286 1.826 20 30 GDEDRO CCN(C(=O)C(=O)Nc1ccc(C#N)c(Br)c1)[C@@H]1CC[N@H+](C)C1 ZINC000595105098 652391759 /nfs/dbraw/zinc/39/17/59/652391759.db2.gz XJFUSZWDCNAMNY-CYBMUJFWSA-N 1 0 379.258 1.812 20 30 GDEDRO C[NH+](C)CC1CN(C(=O)C2CN(c3ccc(Br)cc3C#N)C2)C1 ZINC000597706304 652457572 /nfs/dbraw/zinc/45/75/72/652457572.db2.gz RJYPRTMKYNNXPB-UHFFFAOYSA-N 1 0 377.286 1.777 20 30 GDEDRO C#CCC[NH+]1CCC(NC(=O)c2cnn3cc(Br)cnc23)CC1 ZINC000769913089 654492774 /nfs/dbraw/zinc/49/27/74/654492774.db2.gz ZHVKBCFQBQUQGW-UHFFFAOYSA-N 1 0 376.258 1.709 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)NC[C@@H](c1cccc(OC)c1)[NH+](C)C ZINC000774947185 654648577 /nfs/dbraw/zinc/64/85/77/654648577.db2.gz MVZBBFYYKJYZFR-AWEZNQCLSA-N 1 0 384.274 1.439 20 30 GDEDRO C#CCC[NH+]1CCC(NC(=O)c2ccc(CCNS(C)(=O)=O)s2)CC1 ZINC000743491379 654717049 /nfs/dbraw/zinc/71/70/49/654717049.db2.gz GVWSLMYESBKFPC-UHFFFAOYSA-N 1 0 383.539 1.057 20 30 GDEDRO C[NH+](C)CCCNC(=S)NN=Cc1cnc2cnc(Br)cn12 ZINC000746372547 654758293 /nfs/dbraw/zinc/75/82/93/654758293.db2.gz RIPXVLDSXGNRRV-UHFFFAOYSA-N 1 0 384.307 1.242 20 30 GDEDRO CCCS(=O)(=O)c1ccccc1S[C@H](C)C(=O)N[C@H]1C[NH2+]C[C@@H]1C#N ZINC000834484752 655070111 /nfs/dbraw/zinc/07/01/11/655070111.db2.gz MSVRELMXWUQJQZ-RDBSUJKOSA-N 1 0 381.523 1.579 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@@H]1NC(=O)c1ccc(Cl)c(I)c1 ZINC000834521903 655071713 /nfs/dbraw/zinc/07/17/13/655071713.db2.gz YHNNVQKXTRSTFF-KWQFWETISA-N 1 0 375.597 1.786 20 30 GDEDRO C=CCC[C@@H](CO)[NH2+][C@@H](C)c1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1 ZINC000834904297 655082419 /nfs/dbraw/zinc/08/24/19/655082419.db2.gz OKINWSGEXNJYHW-ZFWWWQNUSA-N 1 0 390.527 1.390 20 30 GDEDRO Cn1nnc(Br)c1C(=O)N(CC[NH+](C)C)Cc1cccc(C#N)c1 ZINC000811883952 655206397 /nfs/dbraw/zinc/20/63/97/655206397.db2.gz XZIULDZAPMGBIF-UHFFFAOYSA-N 1 0 391.273 1.653 20 30 GDEDRO C#CCNC(=O)[C@H](C)[NH2+][C@H](C)c1ccc(Br)cc1OCCCO ZINC000812884798 655221872 /nfs/dbraw/zinc/22/18/72/655221872.db2.gz AYZGUQNWMUCACW-OLZOCXBDSA-N 1 0 383.286 1.999 20 30 GDEDRO C#CC[N@@H+](C)CCCNC(=O)NCc1cc(Cl)cc(S(=O)(=O)CC)c1 ZINC000840379130 655285998 /nfs/dbraw/zinc/28/59/98/655285998.db2.gz IHSNBWPUKMANNO-UHFFFAOYSA-N 1 0 385.917 1.888 20 30 GDEDRO COc1ccc(I)c(NC(=O)N[C@@H]2C[NH2+]C[C@H]2C#N)c1 ZINC000841091320 655308387 /nfs/dbraw/zinc/30/83/87/655308387.db2.gz VBVKATMCSVRNRB-PRHODGIISA-N 1 0 386.193 1.533 20 30 GDEDRO COc1ccc(S(=O)(=O)C(F)(F)F)cc1NC(=O)[C@H]([NH3+])CCCC#N ZINC000818109144 655366604 /nfs/dbraw/zinc/36/66/04/655366604.db2.gz QPMMPCAFSIRGBV-SNVBAGLBSA-N 1 0 379.360 1.948 20 30 GDEDRO C=CCS(=O)(=O)CC[NH2+]C[C@]1(O)CCCN(C(=O)OC(C)(C)C)CC1 ZINC000819223380 655388328 /nfs/dbraw/zinc/38/83/28/655388328.db2.gz ZSJNTOZERAIPKI-KRWDZBQOSA-N 1 0 376.519 1.329 20 30 GDEDRO C#CCN(C)C(=O)C(=O)Nc1cc(Br)ccc1N(C)CC[NH+](C)C ZINC000824546466 655477262 /nfs/dbraw/zinc/47/72/62/655477262.db2.gz GOGJEZUDPGHUCK-UHFFFAOYSA-N 1 0 395.301 1.477 20 30 GDEDRO CCNC(NC[C@H](O)COc1ccc(I)cc1)=[NH+]CC ZINC000849027479 655517086 /nfs/dbraw/zinc/51/70/86/655517086.db2.gz BZNMKLXVJUANIE-LBPRGKRZSA-N 1 0 391.253 1.606 20 30 GDEDRO C[NH+]=C(NCCN1CCOCC1)N[C@@H]1C[C@H]1c1ccccc1Br ZINC000849097051 655517314 /nfs/dbraw/zinc/51/73/14/655517314.db2.gz AFOUYTBWCDDTGW-GOEBONIOSA-N 1 0 381.318 1.802 20 30 GDEDRO N#Cc1ncc(Br)cc1N1CCC([N@H+]2CCC[C@H]2C(N)=O)CC1 ZINC000853454727 655640003 /nfs/dbraw/zinc/64/00/03/655640003.db2.gz XHXNBXDGQGCYIS-AWEZNQCLSA-N 1 0 378.274 1.634 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)[C@@H]1CCO[C@H]1c1cncc(Br)c1 ZINC000854664022 655673718 /nfs/dbraw/zinc/67/37/18/655673718.db2.gz KQPZMHJHUMGVBK-CVEARBPZSA-N 1 0 380.286 1.993 20 30 GDEDRO C=C(C)C[NH+]1CCC(NC(=O)c2cc(I)nn2C)CC1 ZINC000865193171 655914262 /nfs/dbraw/zinc/91/42/62/655914262.db2.gz HFYYWNNOJHDWBL-UHFFFAOYSA-N 1 0 388.253 1.795 20 30 GDEDRO C#CCN(C1CC[NH+](C)CC1)S(=O)(=O)c1nc(C)c(Br)s1 ZINC000922024437 656442702 /nfs/dbraw/zinc/44/27/02/656442702.db2.gz QULMTCHNCBLOSG-UHFFFAOYSA-N 1 0 392.344 1.932 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)NCCn2cc(Br)ccc2=O)CC1 ZINC000922662491 656501367 /nfs/dbraw/zinc/50/13/67/656501367.db2.gz WUBQKHAFFXCYQK-UHFFFAOYSA-N 1 0 381.274 1.008 20 30 GDEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)NCCSCCC(F)(F)F)CC1 ZINC000875182778 656517523 /nfs/dbraw/zinc/51/75/23/656517523.db2.gz YORPLPDDCKWMNR-UHFFFAOYSA-N 1 0 381.464 1.945 20 30 GDEDRO C=C(Cl)C[C@H]([NH3+])C(=O)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000876602564 656616581 /nfs/dbraw/zinc/61/65/81/656616581.db2.gz BQSGYYMSZXPPNM-HNNXBMFYSA-N 1 0 389.880 1.565 20 30 GDEDRO C=C(Cl)C[C@@H]([NH3+])C(=O)N1CCN([C@H](C(N)=O)c2ccc(Cl)cc2)CC1 ZINC000876875203 656636481 /nfs/dbraw/zinc/63/64/81/656636481.db2.gz RJKHQCAEVZJBCM-CABCVRRESA-N 1 0 385.295 1.481 20 30 GDEDRO C[C@@H]1C[NH2+]C[C@H]1CCNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1 ZINC000927819613 656842230 /nfs/dbraw/zinc/84/22/30/656842230.db2.gz QDJAAJRLQSHFCI-GHMZBOCLSA-N 1 0 379.258 1.621 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000928660361 656921084 /nfs/dbraw/zinc/92/10/84/656921084.db2.gz AVFXIZSPJNUKRB-ZDUSSCGKSA-N 1 0 383.901 1.221 20 30 GDEDRO C#CC[N@@H+](C)CCCNC(=O)Nc1cccc(C(=O)NC)c1Br ZINC000931406435 657098783 /nfs/dbraw/zinc/09/87/83/657098783.db2.gz PCTCEINVORZIJJ-UHFFFAOYSA-N 1 0 381.274 1.885 20 30 GDEDRO N#Cc1nc(NC(=O)N2CC[C@@H]3[C@H]2CCC[N@H+]3CCO)ccc1Br ZINC000932158592 657153814 /nfs/dbraw/zinc/15/38/14/657153814.db2.gz LSMFUTKMNXVLEH-ZIAGYGMSSA-N 1 0 394.273 1.779 20 30 GDEDRO C[C@H](CNC(=O)Nc1ccc(Br)c(C#N)n1)C[NH+]1CCN(C)CC1 ZINC000883079921 657268004 /nfs/dbraw/zinc/26/80/04/657268004.db2.gz KHELZCGEDPYRDX-GFCCVEGCSA-N 1 0 395.305 1.721 20 30 GDEDRO C#CC[C@H]1CC[N@@H+](CC(=O)NCC(=O)Nc2ccccc2Br)C1 ZINC000886359980 657646242 /nfs/dbraw/zinc/64/62/42/657646242.db2.gz MVKNVFFCDNUZBB-ZDUSSCGKSA-N 1 0 378.270 1.849 20 30 GDEDRO C#CCN(C(=O)c1ccc(I)cn1)C1CC[NH+](C)CC1 ZINC000886574637 657676832 /nfs/dbraw/zinc/67/68/32/657676832.db2.gz NHIXCKUSESCRNT-UHFFFAOYSA-N 1 0 383.233 1.856 20 30 GDEDRO C[C@H](NC(=O)COc1cccc(Br)c1C#N)[C@@H]1C[N@H+](C)CCN1C ZINC000896533298 658784628 /nfs/dbraw/zinc/78/46/28/658784628.db2.gz HQCJHZVDYHCLPL-WFASDCNBSA-N 1 0 395.301 1.450 20 30 GDEDRO C[C@H](NC(=O)COc1ccc(C#N)c(Br)c1)[C@@H]1C[N@H+](C)CCN1C ZINC000896532664 658784858 /nfs/dbraw/zinc/78/48/58/658784858.db2.gz CQBFNPXXMYZXFL-LRDDRELGSA-N 1 0 395.301 1.450 20 30 GDEDRO C[C@@H](NC(=O)Cc1ccc(Br)cc1C#N)[C@H]1C[N@H+](C)CCN1C ZINC000896533972 658785757 /nfs/dbraw/zinc/78/57/57/658785757.db2.gz QYYSIRMHVPIQKP-MLGOLLRUSA-N 1 0 379.302 1.614 20 30 GDEDRO N#Cc1sc2ccccc2c1S(=O)(=O)N1CC[C@@H](N2CC[NH2+]CC2)C1 ZINC000903498760 659319507 /nfs/dbraw/zinc/31/95/07/659319507.db2.gz IICMDNBADMZZLA-CYBMUJFWSA-N 1 0 376.507 1.441 20 30 GDEDRO CCO[C@H](CNS(=O)(=O)c1ccc(Br)c(C#N)c1)C[NH+](C)C ZINC000907429561 659750926 /nfs/dbraw/zinc/75/09/26/659750926.db2.gz UPGVKZOSEQMBPO-GFCCVEGCSA-N 1 0 390.303 1.566 20 30 GDEDRO C[N@@H+]1C[C@@H]2CN(S(=O)(=O)c3ccc(Br)c(C#N)c3)C[C@]2(C)C1 ZINC000907558896 659783315 /nfs/dbraw/zinc/78/33/15/659783315.db2.gz YREUYKHLUKVSRO-DOMZBBRYSA-N 1 0 384.299 1.893 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)N[C@@H]1C[C@@]2(CC[NH2+]C2)Oc2ccccc21 ZINC000911584347 660011761 /nfs/dbraw/zinc/01/17/61/660011761.db2.gz ZSMPBKTZTXZZDN-CXAGYDPISA-N 1 0 394.269 1.383 20 30 GDEDRO COc1nc(N2CCCn3c(=O)cc(C[N@H+](C)C(C)C)nc3C2)ncc1C#N ZINC001164811855 720215435 /nfs/dbraw/zinc/21/54/35/720215435.db2.gz KFUWMTRBASKNTK-UHFFFAOYSA-N 1 0 383.456 1.164 20 30 GDEDRO CC(C)[N@H+](C)Cc1cc(=O)n2c(n1)CN(c1nc(C#N)ccc1[N+](=O)[O-])CCC2 ZINC001164814759 720222583 /nfs/dbraw/zinc/22/25/83/720222583.db2.gz YOASBOCXRDEKNL-UHFFFAOYSA-N 1 0 397.439 1.669 20 30 GDEDRO N#Cc1c(Cl)ncnc1N1CC[C@@H]2[C@H](C[C@@H](Cn3cncn3)[N@@H+]2CC2CC2)C1 ZINC001164740813 720817867 /nfs/dbraw/zinc/81/78/67/720817867.db2.gz LIXMMGATXPPZIJ-HLLBOEOZSA-N 1 0 398.902 1.973 20 30 GDEDRO COc1nc(N2CC[N@@H+]3C[C@H](OCc4cccnc4)C[C@@H]3C2)c(F)cc1C#N ZINC001164877658 721134759 /nfs/dbraw/zinc/13/47/59/721134759.db2.gz PPURRWIEDWIIAN-IAGOWNOFSA-N 1 0 383.427 1.976 20 30 GDEDRO N#Cc1cccc(C[NH2+]C[C@H]2CCC[C@@H]2NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)c1 ZINC001571298121 946205728 /nfs/dbraw/zinc/20/57/28/946205728.db2.gz AFAMVKXFPVBYAX-CVEARBPZSA-N 1 0 390.451 1.755 20 30 GDEDRO C[C@H]1C[C@@H]([NH2+]Cc2ccccc2-c2nn[nH]n2)CCN1C(=O)c1cc(C#N)c[nH]1 ZINC001571299856 946263863 /nfs/dbraw/zinc/26/38/63/946263863.db2.gz WSTNLCKQLUDVKW-BBRMVZONSA-N 1 0 390.451 1.849 20 30 GDEDRO C#CCO[C@H](C)C(=O)N1CC[C@@H](C[N@H+](C)Cc2ccccc2-c2nn[nH]n2)C1 ZINC001573285189 946769897 /nfs/dbraw/zinc/76/98/97/946769897.db2.gz DYEVJCNTWALOTM-CVEARBPZSA-N 1 0 382.468 1.185 20 30 GDEDRO C#CCO[C@H](C)C(=O)N[C@H]1CCC[N@H+](Cc2cccc(-c3nn[nH]n3)c2)CC1 ZINC001573286498 946808876 /nfs/dbraw/zinc/80/88/76/946808876.db2.gz CPNDZZVJABDWDX-QAPCUYQASA-N 1 0 382.468 1.376 20 30 GDEDRO C#CCOCCC(=O)N1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1-c1nn[nH]n1 ZINC001573286672 946815822 /nfs/dbraw/zinc/81/58/22/946815822.db2.gz HIFMIDWGQDIKQG-CALCHBBNSA-N 1 0 380.452 1.082 20 30 GDEDRO C#Cc1ccc(C(=O)N2CCCC[C@@H]2CNc2cc[nH+]cc2-c2nn[nH]n2)nc1 ZINC001573286707 946818715 /nfs/dbraw/zinc/81/87/15/946818715.db2.gz ADCOQVJBMDVIRF-OAHLLOKOSA-N 1 0 388.435 1.167 20 30 GDEDRO C#Cc1ccc(C(=O)N2CCC[C@@H]2CNc2cc(C)[nH+]cc2-c2nn[nH]n2)cn1 ZINC001573287081 946827375 /nfs/dbraw/zinc/82/73/75/946827375.db2.gz DRYIWCWVERCVHB-MRXNPFEDSA-N 1 0 388.435 1.085 20 30 GDEDRO C#Cc1ccc(C(=O)N(CCO)CC[NH2+]Cc2cccc(-c3nn[nH]n3)c2)cc1 ZINC001573287305 946833100 /nfs/dbraw/zinc/83/31/00/946833100.db2.gz AWAGUFPNKWNVPL-UHFFFAOYSA-N 1 0 390.447 1.072 20 30 GDEDRO C#Cc1ccc(C(=O)N[C@H]2CCC[N@H+](Cc3ccc(-c4nn[nH]n4)cc3)C2)cn1 ZINC001573287454 946837137 /nfs/dbraw/zinc/83/71/37/946837137.db2.gz HPTKSSCFGGKBNU-IBGZPJMESA-N 1 0 387.447 1.637 20 30 GDEDRO C#CCOCCC(=O)N[C@H]1CC[C@H](C[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001573288634 946872249 /nfs/dbraw/zinc/87/22/49/946872249.db2.gz WOHMERISKAZMGH-WMZOPIPTSA-N 1 0 382.468 1.281 20 30 GDEDRO C#Cc1cncc(C(=O)N2C[C@@H](C)[C@H]([NH2+]Cc3cccc(-c4nn[nH]n4)c3)C2)c1 ZINC001573290552 946907671 /nfs/dbraw/zinc/90/76/71/946907671.db2.gz LMAOFHBBPZPLLJ-AUUYWEPGSA-N 1 0 387.447 1.493 20 30 GDEDRO C=C(Br)C[NH2+]C1CC(CNC(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1 ZINC001573291605 946921491 /nfs/dbraw/zinc/92/14/91/946921491.db2.gz GIJWNVGYYGBNMG-UHFFFAOYSA-N 1 0 380.250 1.201 20 30 GDEDRO C=C(Br)C[NH2+][C@H](C)C[C@@H](C)NC(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001573291831 946924211 /nfs/dbraw/zinc/92/42/11/946924211.db2.gz KBYPNINKMMVCJY-NXEZZACHSA-N 1 0 382.266 1.590 20 30 GDEDRO C#Cc1cncc(C(=O)N2CC[C@H]([NH2+]Cc3cccc(-c4nn[nH]n4)c3)[C@@H]2C)c1 ZINC001573292253 946931062 /nfs/dbraw/zinc/93/10/62/946931062.db2.gz QVAXOVCBWUHKSC-LIRRHRJNSA-N 1 0 387.447 1.636 20 30 GDEDRO C=C(Br)C[NH2+][C@H]1C[C@@H](C)N(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1 ZINC001573292376 946934221 /nfs/dbraw/zinc/93/42/21/946934221.db2.gz UXPMLWQUBZEYFK-ZJUUUORDSA-N 1 0 380.250 1.296 20 30 GDEDRO C=C(Br)C[NH2+][C@@H](CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1)C(C)C ZINC001573292636 946935038 /nfs/dbraw/zinc/93/50/38/946935038.db2.gz YVRHAVNROWTEPT-LBPRGKRZSA-N 1 0 382.266 1.447 20 30 GDEDRO C=C(Br)C[NH2+]CC1CC(NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1 ZINC001573292883 946943235 /nfs/dbraw/zinc/94/32/35/946943235.db2.gz GDYDBOOUWVWKRS-UHFFFAOYSA-N 1 0 380.250 1.201 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N(C)CCC[NH2+]Cc1ccc(-c2nn[nH]n2)s1 ZINC001573294303 946984874 /nfs/dbraw/zinc/98/48/74/946984874.db2.gz AVHSPYGNCAQGSL-HOCLYGCPSA-N 1 0 390.513 1.848 20 30 GDEDRO C[C@@H]([NH2+]Cc1ccc(-c2nn[nH]n2)cc1F)C1CCN(C(=O)[C@@H](C)C#N)CC1 ZINC001573563707 946985983 /nfs/dbraw/zinc/98/59/83/946985983.db2.gz CIESTQOPQXSBDP-QWHCGFSZSA-N 1 0 385.447 1.882 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)NC[C@@H](C)[N@H+](C)Cc1ccc(-c2nn[nH]n2)cc1 ZINC001573294416 946987124 /nfs/dbraw/zinc/98/71/24/946987124.db2.gz FJXYGCYIFLZPRB-JLSDUUJJSA-N 1 0 384.484 1.784 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC([C@H](C)[NH2+]Cc2cc(F)ccc2-c2nn[nH]n2)CC1 ZINC001573564138 946989676 /nfs/dbraw/zinc/98/96/76/946989676.db2.gz GNADRPGJZUCSML-OLZOCXBDSA-N 1 0 385.447 1.882 20 30 GDEDRO C=C(Cl)C[N@@H+]1C[C@@H]2CC[C@@H](NC(=O)c3cc(-c4nn[nH]n4)c[nH]3)C[C@H]2C1 ZINC001573294616 946992002 /nfs/dbraw/zinc/99/20/02/946992002.db2.gz DSMIZPOQBIRMQT-FPMFFAJLSA-N 1 0 375.864 1.778 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC2(CC1)CCN(c1cc[nH+]cc1-c1nn[nH]n1)CC2 ZINC001573565174 947001938 /nfs/dbraw/zinc/00/19/38/947001938.db2.gz NVVOWDNSEQDQDV-AWEZNQCLSA-N 1 0 380.456 1.630 20 30 GDEDRO C[C@H](C#N)C(=O)N1CC2(C1)CC[NH+](Cc1ccc(-c3nn[nH]n3)cc1F)CC2 ZINC001573565648 947009786 /nfs/dbraw/zinc/00/97/86/947009786.db2.gz SVRMBBLJYDBCSC-CYBMUJFWSA-N 1 0 383.431 1.590 20 30 GDEDRO C=C1CCC(C(=O)NC[C@@H](CO)[NH2+]Cc2ccc(-c3nn[nH]n3)s2)CC1 ZINC001573295601 947022583 /nfs/dbraw/zinc/02/25/83/947022583.db2.gz GKMPUANJMMAOEK-ZDUSSCGKSA-N 1 0 376.486 1.241 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC2(CC[N@H+](Cc3ccc(-c4nn[nH]n4)s3)C2)CC1 ZINC001573566280 947022565 /nfs/dbraw/zinc/02/25/65/947022565.db2.gz AKHBYTRNPUYNSB-CYBMUJFWSA-N 1 0 385.497 1.902 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCCC[C@H]1C[N@H+](C)Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001573566587 947028235 /nfs/dbraw/zinc/02/82/35/947028235.db2.gz DIIYUYXRWFPAPE-HIFRSBDPSA-N 1 0 385.447 1.978 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N(C)CC[N@H+](C)Cc1cccc(-c2nn[nH]n2)c1 ZINC001573295832 947028309 /nfs/dbraw/zinc/02/83/09/947028309.db2.gz UVJHWRQCAMZJDJ-ROUUACIJSA-N 1 0 384.484 1.738 20 30 GDEDRO C[C@H](C#N)C(=O)N1C[C@@H](c2ccccc2)[C@H](Nc2cc[nH+]cc2-c2nn[nH]n2)C1 ZINC001573569669 947076513 /nfs/dbraw/zinc/07/65/13/947076513.db2.gz DMKTWEHECFGHAP-RPVQJOFSSA-N 1 0 388.435 1.250 20 30 GDEDRO C[C@H](C#N)C(=O)N1C[C@H]2C[N@H+](Cc3ccc(-c4nn[nH]n4)c(F)c3)C[C@@]2(C)C1 ZINC001573570613 947092609 /nfs/dbraw/zinc/09/26/09/947092609.db2.gz RGKDYGKABFLQDD-TVZGQMOCSA-N 1 0 383.431 1.446 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@H]1CC[N@H+](Cc2cc(F)ccc2-c2nn[nH]n2)CC1(C)C ZINC001573572423 947113293 /nfs/dbraw/zinc/11/32/93/947113293.db2.gz HKIQOWFEEWWVLL-WBMJQRKESA-N 1 0 385.447 1.882 20 30 GDEDRO C[C@H](C#N)C(=O)NC1(C2CC[NH+](Cc3cccc(-c4nn[nH]n4)c3)CC2)CC1 ZINC001573575680 947140655 /nfs/dbraw/zinc/14/06/55/947140655.db2.gz ZHSWPWRQGMWXIO-CQSZACIVSA-N 1 0 379.468 1.887 20 30 GDEDRO C=C[C@](C)(CCOC)C(=O)NCC1C[NH+](Cc2ccccc2-c2nn[nH]n2)C1 ZINC001573309012 947189432 /nfs/dbraw/zinc/18/94/32/947189432.db2.gz BDIOUGNTFFGSBE-HXUWFJFHSA-N 1 0 384.484 1.644 20 30 GDEDRO C=C[C@@](C)(CCOC)C(=O)N[C@@H]1[C@H]2CN(c3cc[nH+]cc3-c3nn[nH]n3)C[C@H]21 ZINC001573310735 947227929 /nfs/dbraw/zinc/22/79/29/947227929.db2.gz ZHLNBUSBCWUSOJ-ZDXGLAPJSA-N 1 0 383.456 1.041 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@@H](C)C1CC[NH+](Cc2ccc(-c3nn[nH]n3)c(F)c2)CC1 ZINC001573584686 947229567 /nfs/dbraw/zinc/22/95/67/947229567.db2.gz BQFYLOMFKBGBTE-OLZOCXBDSA-N 1 0 385.447 1.882 20 30 GDEDRO C[C@@H](C#N)C(=O)NCc1ccc(C[NH2+]Cc2cccc(-c3nn[nH]n3)c2)cc1 ZINC001573584904 947238465 /nfs/dbraw/zinc/23/84/65/947238465.db2.gz HJQFPXXEDCYRHC-AWEZNQCLSA-N 1 0 375.436 1.932 20 30 GDEDRO C[C@@H](NC(=O)[C@@H](C)C#N)C1CC[NH+](Cc2ccc(-c3nn[nH]n3)cc2F)CC1 ZINC001573585010 947240305 /nfs/dbraw/zinc/24/03/05/947240305.db2.gz IRLPEFBWGLLSEN-QWHCGFSZSA-N 1 0 385.447 1.882 20 30 GDEDRO C[C@H](C#N)C(=O)NCc1ccc([C@@H](C)Nc2cc[nH+]cc2-c2nn[nH]n2)cc1 ZINC001573585509 947261460 /nfs/dbraw/zinc/26/14/60/947261460.db2.gz RFZUYLNBINJEPI-CHWSQXEVSA-N 1 0 376.424 1.633 20 30 GDEDRO C=C[C@@H](CC)CC(=O)NC1(CO)CCN(c2cc[nH+]cc2-c2nn[nH]n2)CC1 ZINC001573316331 947272781 /nfs/dbraw/zinc/27/27/81/947272781.db2.gz VREKLVSNQOLSSU-AWEZNQCLSA-N 1 0 385.472 1.312 20 30 GDEDRO C=CCCC(=O)N1CCC(O)(C[NH2+]Cc2ccc(-c3nn[nH]n3)cc2F)CC1 ZINC001573329699 947425196 /nfs/dbraw/zinc/42/51/96/947425196.db2.gz NNXAROVFRMAQTF-UHFFFAOYSA-N 1 0 388.447 1.415 20 30 GDEDRO C=CCCCC(=O)N1CCCO[C@@H](CNc2cc(C)[nH+]cc2-c2nn[nH]n2)C1 ZINC001573333934 947443841 /nfs/dbraw/zinc/44/38/41/947443841.db2.gz IHXJVEKVZQGYEF-HNNXBMFYSA-N 1 0 385.472 1.378 20 30 GDEDRO C=CCCOCC(=O)N[C@H]1CCCN(c2cc(C)[nH+]cc2-c2nn[nH]n2)CC1 ZINC001573335580 947483466 /nfs/dbraw/zinc/48/34/66/947483466.db2.gz ATNIMAAJDXBVGC-HNNXBMFYSA-N 1 0 385.472 1.638 20 30 GDEDRO C=CCCOCC(=O)N1C[C@@H]([NH2+]Cc2cc(F)ccc2-c2nn[nH]n2)C[C@H]1C ZINC001573335742 947487430 /nfs/dbraw/zinc/48/74/30/947487430.db2.gz CTSBPCQKMBCBCK-CJNGLKHVSA-N 1 0 388.447 1.678 20 30 GDEDRO C=CCCO[C@H](C)C(=O)NC[C@H]1CC[N@H+](Cc2cccc(-c3nn[nH]n3)c2)C1 ZINC001573336106 947500824 /nfs/dbraw/zinc/50/08/24/947500824.db2.gz INYUUHKERDMSJU-NVXWUHKLSA-N 1 0 384.484 1.786 20 30 GDEDRO C=CCCO[C@@H](C)C(=O)N1CCC[C@@H]1CN(C)c1cc[nH+]cc1-c1nn[nH]n1 ZINC001573336238 947502878 /nfs/dbraw/zinc/50/28/78/947502878.db2.gz LJLYKHCNGGXYBA-LSDHHAIUSA-N 1 0 385.472 1.670 20 30 GDEDRO C=CCCO[C@@H](C)C(=O)N(C)[C@H]1CCN(c2cc(C)[nH+]cc2-c2nn[nH]n2)C1 ZINC001573336719 947508302 /nfs/dbraw/zinc/50/83/02/947508302.db2.gz QNNDLBGNFMEOQC-GJZGRUSLSA-N 1 0 385.472 1.588 20 30 GDEDRO C=CCCOCC(=O)N1CCC(C)([NH2+]Cc2cccc(-c3nn[nH]n3)c2)CC1 ZINC001573337596 947517705 /nfs/dbraw/zinc/51/77/05/947517705.db2.gz YTNDOOVYNVXKKQ-UHFFFAOYSA-N 1 0 384.484 1.930 20 30 GDEDRO C=CCOCC(=O)NC[C@]1(C)CCC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001573342800 947546631 /nfs/dbraw/zinc/54/66/31/947546631.db2.gz DVNRORRSXDGUBA-FQEVSTJZSA-N 1 0 384.484 1.788 20 30 GDEDRO C=CCOCC(=O)NCCC1CC[NH+](Cc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC001573343494 947559158 /nfs/dbraw/zinc/55/91/58/947559158.db2.gz PXTBPJYKZIBVDV-UHFFFAOYSA-N 1 0 384.484 1.788 20 30 GDEDRO C[C@H]1CCCN(C(=O)C#CC2CC2)[C@H]1CCNc1cc[nH+]cc1-c1nn[nH]n1 ZINC001576166038 949575690 /nfs/dbraw/zinc/57/56/90/949575690.db2.gz KYQRRHQEXHKHJT-KSSFIOAISA-N 1 0 379.468 1.526 20 30 GDEDRO C[C@@H](CN(C)C(=O)c1c[nH]c(C#N)c1)[NH2+]Cc1ccc(-c2nn[nH]n2)cc1F ZINC001574737973 950159927 /nfs/dbraw/zinc/15/99/27/950159927.db2.gz AEHVHBLPJQURIZ-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H]1[C@@H]([NH2+]Cc2ccc(-c3nn[nH]n3)cc2)CCN1C(=O)c1c[nH]c(C#N)c1 ZINC001575907801 950341842 /nfs/dbraw/zinc/34/18/42/950341842.db2.gz QWLUYYOMUPIAMF-SJCJKPOMSA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@@H]1[C@@H]([NH2+]Cc2ccccc2-c2nn[nH]n2)CCN1C(=O)c1c[nH]c(C#N)c1 ZINC001575908138 950356045 /nfs/dbraw/zinc/35/60/45/950356045.db2.gz AMTRCCVQAIWPLD-PXAZEXFGSA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@H]1[C@@H]([NH2+]Cc2cccc(-c3nn[nH]n3)c2)CCN1C(=O)c1ccc(C#N)[nH]1 ZINC001575908481 950366517 /nfs/dbraw/zinc/36/65/17/950366517.db2.gz CFKHZJXXYGOCIO-LRDDRELGSA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@H](CNC(=O)c1ccc(-c2nn[nH]n2)[nH]1)[N@H+](C)Cc1ccc(C#N)c(F)c1 ZINC001575012111 950879723 /nfs/dbraw/zinc/87/97/23/950879723.db2.gz WNSBRMSWEORNEP-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H](C[N@H+](C)Cc1ccc(-c2nn[nH]n2)c(F)c1)NC(=O)c1ccc(C#N)[nH]1 ZINC001574774594 951006853 /nfs/dbraw/zinc/00/68/53/951006853.db2.gz DNCVPXDPKMMKRH-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@H](CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1)C[NH2+]Cc1cc(F)ccc1C#N ZINC001575081226 951721112 /nfs/dbraw/zinc/72/11/12/951721112.db2.gz QELQSRXQBMTTHS-LLVKDONJSA-N 1 0 382.403 1.361 20 30 GDEDRO C[C@@](C[NH2+]Cc1ccc(C#N)cc1)(NC(=O)c1cc(-c2nn[nH]n2)c[nH]1)C1CC1 ZINC001575101658 951861225 /nfs/dbraw/zinc/86/12/25/951861225.db2.gz HZYKQLNFNADDPC-FQEVSTJZSA-N 1 0 390.451 1.755 20 30 GDEDRO C[C@H](CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1)C[NH2+]Cc1ccc(F)c(C#N)c1 ZINC001575105427 951894201 /nfs/dbraw/zinc/89/42/01/951894201.db2.gz JGQZWROLHGVZFR-NSHDSACASA-N 1 0 382.403 1.361 20 30 GDEDRO C[C@@](C[NH2+]Cc1cccc(C#N)c1)(NC(=O)c1c[nH]c(-c2nn[nH]n2)c1)C1CC1 ZINC001575113453 951940780 /nfs/dbraw/zinc/94/07/80/951940780.db2.gz BOVOZZKIRLYBFH-FQEVSTJZSA-N 1 0 390.451 1.755 20 30 GDEDRO C[C@H]1CN(C(=O)c2ccc(C#N)[nH]2)C[C@H]1[NH2+]Cc1ccccc1-c1nn[nH]n1 ZINC001571120676 952506961 /nfs/dbraw/zinc/50/69/61/952506961.db2.gz PDCOZECRJAUSBJ-YVEFUNNKSA-N 1 0 376.424 1.317 20 30 GDEDRO N#Cc1ccc(C[NH2+][C@H]2CCN(C(=O)c3cc(-c4nn[nH]n4)c[nH]3)C2)cc1F ZINC001571155361 952695687 /nfs/dbraw/zinc/69/56/87/952695687.db2.gz PKNMNEOJTYCXGD-AWEZNQCLSA-N 1 0 380.387 1.210 20 30 GDEDRO COc1ccc(-c2nn[nH]n2)cc1C[NH2+]C[C@H]1CCCCN1C(=O)[C@H](C)C#N ZINC001571232617 953187613 /nfs/dbraw/zinc/18/76/13/953187613.db2.gz IGVLOJVMZJJLAV-CZUORRHYSA-N 1 0 383.456 1.506 20 30 GDEDRO C=CCNc1nnc(SCC(=O)NC[C@H]2C[N@H+](CC(C)C)CCO2)s1 ZINC000019134022 530567502 /nfs/dbraw/zinc/56/75/02/530567502.db2.gz KCZBMAWZIWKSMZ-ZDUSSCGKSA-N 1 0 385.559 1.701 20 30 GDEDRO N#CCNC(=O)CN1CCC(Oc2ccccc2I)CC1 ZINC000177454146 530703166 /nfs/dbraw/zinc/70/31/66/530703166.db2.gz NZSOSNZTKPQLLH-UHFFFAOYSA-N 1 0 399.232 1.774 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)C(=O)Nc2ccc(C)nc2Br)CC1 ZINC000179778953 530749943 /nfs/dbraw/zinc/74/99/43/530749943.db2.gz YPASYRIRVHYSIR-UHFFFAOYSA-N 1 0 381.274 1.858 20 30 GDEDRO CN(CCN(C)S(=O)(=O)c1ccc(Cl)c(C#N)c1)C1CC[NH+](C)CC1 ZINC000097000109 530818906 /nfs/dbraw/zinc/81/89/06/530818906.db2.gz DYQOVKNKYNAWTL-UHFFFAOYSA-N 1 0 384.933 1.858 20 30 GDEDRO CC[NH+]1CCN([C@@H]2CCN(S(=O)(=O)c3ccc(Cl)c(C#N)c3)C2)CC1 ZINC000106894183 530850753 /nfs/dbraw/zinc/85/07/53/530850753.db2.gz BWBJXWCOZDGKQR-OAHLLOKOSA-N 1 0 382.917 1.612 20 30 GDEDRO C#CCC[NH+]1CCN(Cc2nnnn2-c2ccccc2Br)CC1 ZINC000127417835 531029402 /nfs/dbraw/zinc/02/94/02/531029402.db2.gz NXSDMHMDTWLKGH-UHFFFAOYSA-N 1 0 375.274 1.566 20 30 GDEDRO C[NH2+]CCCc1[nH]nc(NC(=O)c2cc[nH]c(=O)c2Br)c1C#N ZINC000520960401 531060530 /nfs/dbraw/zinc/06/05/30/531060530.db2.gz QQQRDNUOLZUCBE-UHFFFAOYSA-N 1 0 379.218 1.549 20 30 GDEDRO C[NH+]=C(NC[C@@H](O)c1cc(Cl)cc(Cl)c1)NC[C@H]1CN(C)CCO1 ZINC000261971762 531104057 /nfs/dbraw/zinc/10/40/57/531104057.db2.gz QHMZPSSNZLOQJW-LSDHHAIUSA-N 1 0 375.300 1.522 20 30 GDEDRO Cc1nnc(CNC(=[NH+]C2CC2)N(C)Cc2cc(Br)cn2C)n1C ZINC000261937731 531102949 /nfs/dbraw/zinc/10/29/49/531102949.db2.gz CVLCROQALFWCKF-UHFFFAOYSA-N 1 0 394.321 1.965 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)NCc2ccccc2C[N@H+]2CC[C@H](O)C2)s1 ZINC000435434464 531263326 /nfs/dbraw/zinc/26/33/26/531263326.db2.gz YIHMFSUCMYBQTC-HNNXBMFYSA-N 1 0 377.491 1.665 20 30 GDEDRO C[N@@H+]1CCC[C@H](CNS(=O)(=O)N2CCO[C@H](C#N)C2)[C@@H]1c1cccs1 ZINC000410132539 531277359 /nfs/dbraw/zinc/27/73/59/531277359.db2.gz WZIFRZZRJOUVLO-IIAWOOMASA-N 1 0 384.527 1.190 20 30 GDEDRO CO[C@H]1CCN(S(=O)(=O)c2cc(Br)cc(C#N)c2)[C@@H](C[NH3+])C1 ZINC000440859295 531349036 /nfs/dbraw/zinc/34/90/36/531349036.db2.gz MYWPAGHFQVFXTI-OLZOCXBDSA-N 1 0 388.287 1.448 20 30 GDEDRO C[NH+](C)CCN1C[C@@H](C(=O)N[C@@H](C#N)c2ccc(Br)cc2)CC1=O ZINC000266860362 531373495 /nfs/dbraw/zinc/37/34/95/531373495.db2.gz UPSVZFOHEGMIOR-ZFWWWQNUSA-N 1 0 393.285 1.540 20 30 GDEDRO CNS(=O)(=O)c1cccc(NC(=O)[C@H](C)[NH2+]Cc2cc(C#N)cs2)c1 ZINC000531356205 531409799 /nfs/dbraw/zinc/40/97/99/531409799.db2.gz WJVKRNBACYMIDF-NSHDSACASA-N 1 0 378.479 1.645 20 30 GDEDRO C[C@@H](CNC(=O)c1cccc(C#N)c1Br)C[NH+]1CCN(C)CC1 ZINC000448974138 531463922 /nfs/dbraw/zinc/46/39/22/531463922.db2.gz AFOCUQRNOUPWAZ-ZDUSSCGKSA-N 1 0 379.302 1.934 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)NC[C@H](C)C[NH2+]C ZINC000415407231 531483475 /nfs/dbraw/zinc/48/34/75/531483475.db2.gz AWVYODHLGXGBEY-LLVKDONJSA-N 1 0 384.274 1.924 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)N1CCO[C@H](C[NH3+])C1 ZINC000415607273 531503105 /nfs/dbraw/zinc/50/31/05/531503105.db2.gz QPZPGPBTFSBIPF-GFCCVEGCSA-N 1 0 398.257 1.139 20 30 GDEDRO CN(CC[N@H+](C)C1CC1)C(=O)C(=O)Nc1ccc(Br)c(C#N)c1 ZINC000559823226 531610529 /nfs/dbraw/zinc/61/05/29/531610529.db2.gz SAFMJTKHNCGJIJ-UHFFFAOYSA-N 1 0 379.258 1.812 20 30 GDEDRO C[C@H](NS(=O)(=O)c1cc(Br)ccc1C#N)[C@@H]1CN(C)CCO1 ZINC000591327002 531714386 /nfs/dbraw/zinc/71/43/86/531714386.db2.gz WKXGHWAANHKTMP-GWCFXTLKSA-N 1 0 388.287 1.318 20 30 GDEDRO CCCN1CCN(C(=O)C(=O)Nc2cccc(C#N)c2Br)CC1 ZINC000419651204 531948586 /nfs/dbraw/zinc/94/85/86/531948586.db2.gz OOFOQEBEOSPBHU-UHFFFAOYSA-N 1 0 379.258 1.813 20 30 GDEDRO C=CCC[N@@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000467287486 532060837 /nfs/dbraw/zinc/06/08/37/532060837.db2.gz HZPFVBQURGGYON-UHFFFAOYSA-N 1 0 385.917 1.681 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)NC[C@H]2CC[N@@H+](C3CC3)C2)cc1Br ZINC000287552977 532222508 /nfs/dbraw/zinc/22/25/08/532222508.db2.gz URYRYPSSCZPGBJ-LLVKDONJSA-N 1 0 391.269 1.860 20 30 GDEDRO C#CC[N@H+]1CCC[C@H]1COC(=O)[C@@H](Oc1ccccc1-c1nn[nH]n1)C(C)C ZINC000735374150 598295718 /nfs/dbraw/zinc/29/57/18/598295718.db2.gz DIWSLHXPZVRPPN-YJBOKZPZSA-N 1 0 383.452 1.911 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)[C@@H]2CCCN2c2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000735426385 598361514 /nfs/dbraw/zinc/36/15/14/598361514.db2.gz QHJGNQXRYNSPAN-SFHVURJKSA-N 1 0 381.484 1.602 20 30 GDEDRO C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)Nc1cnn(CC[NH+](C)C)c1 ZINC000819745635 606160822 /nfs/dbraw/zinc/16/08/22/606160822.db2.gz NDADNCSSJLBNEL-UHFFFAOYSA-N 1 0 395.471 1.845 20 30 GDEDRO Cn1cc(-c2nn[nH]n2)cc1C(=O)N(CC[NH+](C)C)Cc1cccc(C#N)c1 ZINC000821586083 606253035 /nfs/dbraw/zinc/25/30/35/606253035.db2.gz IZGCBISXGHPKSX-UHFFFAOYSA-N 1 0 378.440 1.281 20 30 GDEDRO C[N@@H+]1CCC[C@H](CNC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C1 ZINC000548815072 650564657 /nfs/dbraw/zinc/56/46/57/650564657.db2.gz RVNLYGWZVRJLLU-LLVKDONJSA-N 1 0 379.258 1.717 20 30 GDEDRO C[NH+]=C(NCCNS(C)(=O)=O)N[C@@H](C)c1cc(F)c(Cl)cc1Cl ZINC000172290070 644882876 /nfs/dbraw/zinc/88/28/76/644882876.db2.gz UBHZTHZALLWFGS-QMMMGPOBSA-N 1 0 385.292 1.908 20 30 GDEDRO [NH2+]=C(NCCNS(=O)(=O)c1ccc(F)cc1Cl)N1CCSCC1 ZINC000261720672 645116275 /nfs/dbraw/zinc/11/62/75/645116275.db2.gz JHSASYJLSNQYEB-UHFFFAOYSA-N 1 0 380.898 1.121 20 30 GDEDRO C[NH+]=C(NCCNS(=O)(=O)c1ccc(C)s1)N1CCSC(C)(C)C1 ZINC000261827371 645117480 /nfs/dbraw/zinc/11/74/80/645117480.db2.gz ITORGAZVRKSKKJ-UHFFFAOYSA-N 1 0 390.600 1.738 20 30 GDEDRO CC[C@@H]1CN(C(NCCNS(=O)(=O)c2cccs2)=[NH+]C)CCS1 ZINC000262028071 645121386 /nfs/dbraw/zinc/12/13/86/645121386.db2.gz WVNFGGXHODAIHF-GFCCVEGCSA-N 1 0 376.573 1.429 20 30 GDEDRO C[C@H]1CN(C(=[NH2+])NCc2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)CCO1 ZINC000262304604 645127463 /nfs/dbraw/zinc/12/74/63/645127463.db2.gz ABOFQBKILTVGDQ-JTQLQIEISA-N 1 0 379.404 1.644 20 30 GDEDRO C[NH+]=C(NC[C@@]1(O)CCSC1)N1CCN(Cc2cccc(Cl)c2)CC1 ZINC000262420256 645130172 /nfs/dbraw/zinc/13/01/72/645130172.db2.gz QVIJZVGPVDHSEA-SFHVURJKSA-N 1 0 382.961 1.901 20 30 GDEDRO O=S1(=O)CC[C@@H](CNC(=[NH+]C2CCCC2)N2CCc3ncsc3C2)C1 ZINC000262444592 645130910 /nfs/dbraw/zinc/13/09/10/645130910.db2.gz VDKJPZNRNHXVIX-ZDUSSCGKSA-N 1 0 382.555 1.824 20 30 GDEDRO COc1ccc(NC(=[NH2+])NCCS(=O)(=O)N2CCSCC2)cc1Cl ZINC000262526390 645133473 /nfs/dbraw/zinc/13/34/73/645133473.db2.gz LFEPCDJOWCQHJU-UHFFFAOYSA-N 1 0 392.934 1.454 20 30 GDEDRO [NH2+]=C(NCCn1cc(Br)cn1)N1CCN(c2ccc(F)cc2)CC1 ZINC000262683157 645135870 /nfs/dbraw/zinc/13/58/70/645135870.db2.gz XEYQBHQMMHTXLY-UHFFFAOYSA-N 1 0 395.280 1.922 20 30 GDEDRO C[NH+]=C(NCC1CCCCC1)NCC1CCN(S(=O)(=O)C(F)F)CC1 ZINC000263021606 645144713 /nfs/dbraw/zinc/14/47/13/645144713.db2.gz AQPOMNGUKULAQU-UHFFFAOYSA-N 1 0 380.505 1.996 20 30 GDEDRO CC(C)(C)OC(=O)N1CCN(C(=[NH2+])NCCS(=O)(=O)C(C)(C)C)CC1 ZINC000304736314 645239925 /nfs/dbraw/zinc/23/99/25/645239925.db2.gz AAJZTZXUHLPJEW-UHFFFAOYSA-N 1 0 376.523 1.067 20 30 GDEDRO Cc1[nH]c(=O)sc1S(=O)(=O)NCCNC(=O)[C@H](C)[NH+]1[C@H](C)CC[C@H]1C ZINC000329891596 645335487 /nfs/dbraw/zinc/33/54/87/645335487.db2.gz ICMMMDBYDUJSRF-FOGDFJRCSA-N 1 0 390.531 1.653 20 30 GDEDRO CCS(=O)(=O)C1CCN(C(=O)NC[C@@H]2C[N@H+](CC(C)C)CCO2)CC1 ZINC000331307403 645496512 /nfs/dbraw/zinc/49/65/12/645496512.db2.gz WIABDLNIJUBSDP-OAHLLOKOSA-N 1 0 375.535 1.156 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)N1CC[NH2+][C@@H](C)C1 ZINC000423242095 646121918 /nfs/dbraw/zinc/12/19/18/646121918.db2.gz YKRMLVYLRAOODT-LBPRGKRZSA-N 1 0 398.276 1.923 20 30 GDEDRO CCO[C@H](CNS(=O)(=O)c1ccc(C(F)(F)F)cc1C#N)C[NH+](C)C ZINC000921633422 660316964 /nfs/dbraw/zinc/31/69/64/660316964.db2.gz FQMZZDWNLIASQA-CYBMUJFWSA-N 1 0 379.404 1.822 20 30 GDEDRO C[NH+](C)[C@@H](CNC(=O)C(=O)Nc1ccc(C#N)c(Br)c1)C1CC1 ZINC000498689612 648065338 /nfs/dbraw/zinc/06/53/38/648065338.db2.gz UXRSAKFEGDUZFJ-AWEZNQCLSA-N 1 0 379.258 1.716 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2C[C@@H]3CC[C@@H]([NH3+])[C@@H]3C2)ccc1Br ZINC000516914980 648543110 /nfs/dbraw/zinc/54/31/10/648543110.db2.gz CJUPQFHXLCWVLL-MRCXROJRSA-N 1 0 377.242 1.455 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2CC[C@H]3C[NH2+]C[C@H]3CC2)cc1Br ZINC000591308296 652161277 /nfs/dbraw/zinc/16/12/77/652161277.db2.gz KYGSAFFSEPNCBL-BETUJISGSA-N 1 0 391.269 1.717 20 30 GDEDRO CN(C(=O)[C@@H]([NH3+])CCCCC#N)[C@H](C(N)=O)c1cccc(Br)c1 ZINC000594445863 652286069 /nfs/dbraw/zinc/28/60/69/652286069.db2.gz LQWHCBUJWCARFP-KBPBESRZSA-N 1 0 381.274 1.845 20 30 GDEDRO COCC[N@H+](C)CCN1C[C@@H](Nc2ncc(Br)cc2C#N)CC1=O ZINC000601178100 652564807 /nfs/dbraw/zinc/56/48/07/652564807.db2.gz LHEPCRZQWCWBAH-AWEZNQCLSA-N 1 0 396.289 1.307 20 30 GDEDRO C[NH+]1CCC2(CC1)CC(=O)NN(c1cc(C#N)ccc1Br)C2=O ZINC000601945871 652611219 /nfs/dbraw/zinc/61/12/19/652611219.db2.gz BYDVBAHXZHLREG-UHFFFAOYSA-N 1 0 377.242 1.801 20 30 GDEDRO C[NH+](C)CCN(Cc1ccc(S(N)(=O)=O)s1)Cc1ccc(C#N)cc1 ZINC000602659405 652644731 /nfs/dbraw/zinc/64/47/31/652644731.db2.gz MWFOLOMKFVMDQK-UHFFFAOYSA-N 1 0 378.523 1.831 20 30 GDEDRO C=C(C)COCC[NH2+][C@@H](C)c1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1 ZINC000773057046 654579336 /nfs/dbraw/zinc/57/93/36/654579336.db2.gz CAECVDDMLNIWFH-AWEZNQCLSA-N 1 0 390.527 1.656 20 30 GDEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)N[C@@H]2CC[C@@H]3SCCS[C@H]23)CC1 ZINC000804894345 655002684 /nfs/dbraw/zinc/00/26/84/655002684.db2.gz BFFUHUVLLYYETG-OWCLPIDISA-N 1 0 383.583 1.639 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@H]1NC(=O)c1ccc(I)c(Cl)c1 ZINC000834480421 655069750 /nfs/dbraw/zinc/06/97/50/655069750.db2.gz PSHLITRRMKILEF-GZMMTYOYSA-N 1 0 375.597 1.786 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)[C@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl ZINC000834515780 655071510 /nfs/dbraw/zinc/07/15/10/655071510.db2.gz BNIDZNWVQILRMC-WKPIXPDZSA-N 1 0 381.263 1.826 20 30 GDEDRO C#CCN1CCN(C(=O)C[NH2+][C@H](CCO)c2ccc(Cl)c(Cl)c2)CC1 ZINC000796433905 655212565 /nfs/dbraw/zinc/21/25/65/655212565.db2.gz ZPJFEFMMIFCBLW-QGZVFWFLSA-N 1 0 384.307 1.784 20 30 GDEDRO COC(=O)c1c(C)c(NC(=O)N[C@H]2C[NH2+]C[C@H]2C#N)ccc1Br ZINC000841216416 655314986 /nfs/dbraw/zinc/31/49/86/655314986.db2.gz JZERLLZSEUQUDK-SKDRFNHKSA-N 1 0 381.230 1.777 20 30 GDEDRO COc1cc(I)ccc1NC(=O)N[C@@H]1C[NH2+]C[C@H]1C#N ZINC000841253327 655317501 /nfs/dbraw/zinc/31/75/01/655317501.db2.gz GTUKOFKYCNSOEK-LDYMZIIASA-N 1 0 386.193 1.533 20 30 GDEDRO CC(=O)N[C@H](CC(=O)N[C@H]1C[NH2+]C[C@H]1C#N)c1ccc(Br)cc1 ZINC000843464210 655395664 /nfs/dbraw/zinc/39/56/64/655395664.db2.gz ZWNMKCHGFRVUJF-YUELXQCFSA-N 1 0 379.258 1.244 20 30 GDEDRO C=CCNS(=O)(=O)c1cc(C(=O)N[C@@H]2C[NH2+]CCC2(F)F)ccc1F ZINC000843483383 655396597 /nfs/dbraw/zinc/39/65/97/655396597.db2.gz IOTNLBKRKGZHLL-CYBMUJFWSA-N 1 0 377.388 1.017 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@@H]2CCC[C@H]([NH+](C)C)C2)s1 ZINC000820620774 655413058 /nfs/dbraw/zinc/41/30/58/655413058.db2.gz KVKKEQOOFMAOJB-KGLIPLIRSA-N 1 0 385.555 1.744 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N(CCC)[C@@H]2CC[N@H+](C)C2)s1 ZINC000824020955 655470469 /nfs/dbraw/zinc/47/04/69/655470469.db2.gz DNYIUVNHSWFFQJ-CQSZACIVSA-N 1 0 385.555 1.698 20 30 GDEDRO N#CCCCC[C@H]([NH3+])C(=O)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1 ZINC000848398863 655489254 /nfs/dbraw/zinc/48/92/54/655489254.db2.gz GGOYUQQSWUGKSJ-LBPRGKRZSA-N 1 0 384.424 1.075 20 30 GDEDRO N#CCCCC[C@@H]([NH3+])C(=O)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1 ZINC000848398854 655489271 /nfs/dbraw/zinc/48/92/71/655489271.db2.gz GGOYUQQSWUGKSJ-GFCCVEGCSA-N 1 0 384.424 1.075 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[C@H]3[C@@H](CC[N@H+]3C)C2)s1 ZINC000827211683 655507773 /nfs/dbraw/zinc/50/77/73/655507773.db2.gz KAJQELHOLGIBFV-ZFWWWQNUSA-N 1 0 383.539 1.308 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[C@@H]3[C@H](CC[N@H+]3C)C2)s1 ZINC000827211682 655507799 /nfs/dbraw/zinc/50/77/99/655507799.db2.gz KAJQELHOLGIBFV-UKRRQHHQSA-N 1 0 383.539 1.308 20 30 GDEDRO CCNC(NC[C@@H](O)COc1ccc(I)cc1)=[NH+]CC ZINC000849027478 655517039 /nfs/dbraw/zinc/51/70/39/655517039.db2.gz BZNMKLXVJUANIE-GFCCVEGCSA-N 1 0 391.253 1.606 20 30 GDEDRO C[NH+]=C(NCCN1CCOCC1)N[C@@H]1C[C@H]1c1cccc(Br)c1 ZINC000849105312 655517282 /nfs/dbraw/zinc/51/72/82/655517282.db2.gz XZAXINMMFVNFJR-JKSUJKDBSA-N 1 0 381.318 1.802 20 30 GDEDRO C[NH+](C)CCCN(CCC#N)C(=O)c1c(Br)nc2n1CCOC2 ZINC000857148738 655729126 /nfs/dbraw/zinc/72/91/26/655729126.db2.gz PNSRWOOARBADOY-UHFFFAOYSA-N 1 0 384.278 1.483 20 30 GDEDRO C#CCN(C1CC[NH+](C)CC1)S(=O)(=O)c1cc(Cl)ccc1C(=O)OC ZINC000922025441 656443161 /nfs/dbraw/zinc/44/31/61/656443161.db2.gz LQNVSNXRCFUFJT-UHFFFAOYSA-N 1 0 384.885 1.845 20 30 GDEDRO C=C(Cl)C[C@@H]([NH3+])C(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 ZINC000876557918 656614039 /nfs/dbraw/zinc/61/40/39/656614039.db2.gz GHNZMKXHSPRRTO-CYBMUJFWSA-N 1 0 392.308 1.643 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCC[C@]3(CC[NH2+]C3)C2)s1 ZINC000876850496 656635613 /nfs/dbraw/zinc/63/56/13/656635613.db2.gz UPFYHRISJPJDEW-QGZVFWFLSA-N 1 0 383.539 1.357 20 30 GDEDRO C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CO)C[NH+]1CCCC1 ZINC000879991351 656851589 /nfs/dbraw/zinc/85/15/89/656851589.db2.gz WQBZEAZLHJPKTN-KBPBESRZSA-N 1 0 375.897 1.595 20 30 GDEDRO N#Cc1nc(NC(=O)NCCN2C[C@H]3CC[C@@H](C2)O3)ccc1Br ZINC000883111731 657272222 /nfs/dbraw/zinc/27/22/22/657272222.db2.gz OFJLUQRSCFOQKY-PHIMTYICSA-N 1 0 380.246 1.700 20 30 GDEDRO C#CCN(C(=O)c1c(Br)nc2n1CCOC2)C1CC[NH+](C)CC1 ZINC000886573506 657677002 /nfs/dbraw/zinc/67/70/02/657677002.db2.gz LKNYVRGEWYLXNQ-UHFFFAOYSA-N 1 0 381.274 1.345 20 30 GDEDRO C=C(CC[NH+](C)C)C(=O)N[C@H](CO)c1ccccc1I ZINC000891321595 658222713 /nfs/dbraw/zinc/22/27/13/658222713.db2.gz HTWVZRCSEPRBHS-CQSZACIVSA-N 1 0 388.249 1.949 20 30 GDEDRO Cc1c(Br)c(C)n(NC(=O)COC2CC[NH+](C)CC2)c(=O)c1C#N ZINC000898795087 658958250 /nfs/dbraw/zinc/95/82/50/658958250.db2.gz ZWSBIKCJWZFTRM-UHFFFAOYSA-N 1 0 397.273 1.280 20 30 GDEDRO N#Cc1cc(S(=O)(=O)N[C@H]2C[NH2+]CCC2(F)F)ccc1Br ZINC000903499494 659319491 /nfs/dbraw/zinc/31/94/91/659319491.db2.gz KMAQIIKYJHYDHP-NSHDSACASA-N 1 0 380.214 1.596 20 30 GDEDRO C=CCN(Cc1ccc(Cl)s1)C(=O)C[C@@H]1CS(=O)(=O)[C@H]2C[NH2+]C[C@@H]21 ZINC000912068567 660026498 /nfs/dbraw/zinc/02/64/98/660026498.db2.gz SLVVQBQEZGPMGJ-BNOWGMLFSA-N 1 0 388.942 1.939 20 30 GDEDRO COc1cc(N2CCc3c(nnn3C)[C@@H]2COCC[NH+]2CCCC2)ncc1C#N ZINC001164715766 720166281 /nfs/dbraw/zinc/16/62/81/720166281.db2.gz WLFSZRPQJZFOJH-KRWDZBQOSA-N 1 0 397.483 1.307 20 30 GDEDRO C[NH+]1CCC(CN2C(=O)CC[C@H]3[C@@H]2CCN3c2ncc(Cl)nc2C#N)CC1 ZINC001164822577 720303023 /nfs/dbraw/zinc/30/30/23/720303023.db2.gz NGWFNZQHDOAGSH-HOTGVXAUSA-N 1 0 388.903 1.913 20 30 GDEDRO N#Cc1cc(C#N)c(N2CC[N@@H+]3C[C@@H](Oc4cncnc4)C[C@@H]3C2)nc1Cl ZINC001164740110 720692420 /nfs/dbraw/zinc/69/24/20/720692420.db2.gz QCKYXLVPLHWPSR-CABCVRRESA-N 1 0 381.827 1.610 20 30 GDEDRO C=CCNC(=O)c1cccnc1N1CC[N@@H+]2C[C@@H](Oc3cncnc3)C[C@@H]2C1 ZINC001164737146 720760545 /nfs/dbraw/zinc/76/05/45/720760545.db2.gz ABCSADXDIWHSJY-CVEARBPZSA-N 1 0 380.452 1.129 20 30 GDEDRO COC(=O)c1cc(C#N)cnc1N1CC[N@@H+]2C[C@@H](OCc3cccnc3)C[C@@H]2C1 ZINC001164880414 721178354 /nfs/dbraw/zinc/17/83/54/721178354.db2.gz WKHMYHYKMMAIMQ-MSOLQXFVSA-N 1 0 393.447 1.615 20 30 GDEDRO CCc1nc(C#N)c(C#N)nc1N1C[C@@H]2CC[N@H+](Cc3cnn(C)c3)C[C@H]2C1 ZINC001164764657 721234826 /nfs/dbraw/zinc/23/48/26/721234826.db2.gz PJEMMNBOXMAPMZ-HOTGVXAUSA-N 1 0 376.468 1.474 20 30 GDEDRO N#Cc1c[nH]c(C(=O)NC[C@H]2CC[C@@H]([NH2+]Cc3cccc(-c4nn[nH]n4)c3)C2)c1 ZINC001571298127 946206170 /nfs/dbraw/zinc/20/61/70/946206170.db2.gz AILJYAVTKICZGN-WMLDXEAASA-N 1 0 390.451 1.755 20 30 GDEDRO C#CCO[C@H](C)C(=O)N1CCC[C@@H]([NH2+]Cc2ccc(-c3nn[nH]n3)c(F)c2)C1 ZINC001573285568 946782566 /nfs/dbraw/zinc/78/25/66/946782566.db2.gz IYAWATSUDNPWKI-UKRRQHHQSA-N 1 0 386.431 1.125 20 30 GDEDRO C#CCOCCC(=O)N1C[C@@H]([NH2+]Cc2cccc(-c3nn[nH]n3)c2)C(C)(C)C1 ZINC001573287593 946840452 /nfs/dbraw/zinc/84/04/52/946840452.db2.gz NWKHOJGRMSILBI-QGZVFWFLSA-N 1 0 382.468 1.233 20 30 GDEDRO C#CCOCCC(=O)N1CCC[C@H](C[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001573288498 946867908 /nfs/dbraw/zinc/86/79/08/946867908.db2.gz UVSRXOCCVMVUJJ-QGZVFWFLSA-N 1 0 382.468 1.235 20 30 GDEDRO C#CCOCCC(=O)N1CC[C@@H]([NH2+]Cc2cccc(-c3nn[nH]n3)c2)[C@H](C)C1 ZINC001573288770 946877771 /nfs/dbraw/zinc/87/77/71/946877771.db2.gz YKBSTVHKRUPBOV-CRAIPNDOSA-N 1 0 382.468 1.233 20 30 GDEDRO C=C(Br)C[NH2+]C[C@H](NC(=O)c1ccc(-c2nn[nH]n2)[nH]1)C1CC1 ZINC001573293512 946960582 /nfs/dbraw/zinc/96/05/82/946960582.db2.gz YPHZABZMWZSFEC-LBPRGKRZSA-N 1 0 380.250 1.201 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CC2(C1)CC[NH+](Cc1cc(F)ccc1-c1nn[nH]n1)CC2 ZINC001573565819 947015585 /nfs/dbraw/zinc/01/55/85/947015585.db2.gz WJOABSFUADDFAV-ZDUSSCGKSA-N 1 0 383.431 1.590 20 30 GDEDRO C=C(Cl)C[NH2+][C@@H]1CCC[C@H]2CN(C(=O)c3cc(-c4nn[nH]n4)c[nH]3)C[C@@H]21 ZINC001573295898 947031717 /nfs/dbraw/zinc/03/17/17/947031717.db2.gz WGSONNGXJRAGDS-FPMFFAJLSA-N 1 0 375.864 1.778 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCCC[C@H]1C[N@H+](C)Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001573567672 947051281 /nfs/dbraw/zinc/05/12/81/947051281.db2.gz QTNJGPHTFUNXAI-BBRMVZONSA-N 1 0 385.447 1.978 20 30 GDEDRO C=C1CC(C)(C(=O)N2C[C@H]3CCN(c4cc[nH+]cc4-c4nn[nH]n4)C[C@H]3C2)C1 ZINC001573299382 947094504 /nfs/dbraw/zinc/09/45/04/947094504.db2.gz SWJGWFCWLANXKN-CABCVRRESA-N 1 0 379.468 1.903 20 30 GDEDRO C[C@@H](C#N)C(=O)N[C@H]1CC[N@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)CC1(C)C ZINC001573574014 947128088 /nfs/dbraw/zinc/12/80/88/947128088.db2.gz QGVPMCULUCRDGP-LRDDRELGSA-N 1 0 385.447 1.882 20 30 GDEDRO C[C@@H](C#N)C(=O)N[C@H]1CC[N@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)CC1(C)C ZINC001573575344 947136696 /nfs/dbraw/zinc/13/66/96/947136696.db2.gz XLJFNCFEOIMAAP-LRDDRELGSA-N 1 0 385.447 1.882 20 30 GDEDRO C[C@H](C#N)C(=O)NC1(C2CC[NH+](Cc3ccccc3-c3nn[nH]n3)CC2)CC1 ZINC001573575590 947140947 /nfs/dbraw/zinc/14/09/47/947140947.db2.gz YZNPCYUPTWEMAR-CQSZACIVSA-N 1 0 379.468 1.887 20 30 GDEDRO C[C@@H](C#N)C(=O)NC[C@H]([NH2+]Cc1cccc(-c2nn[nH]n2)c1)c1ccccc1 ZINC001573576234 947149744 /nfs/dbraw/zinc/14/97/44/947149744.db2.gz FOQTZOMDELJKAK-KSSFIOAISA-N 1 0 375.436 1.973 20 30 GDEDRO C[C@H](C#N)C(=O)NC[C@@H]1C[N@H+](Cc2ccccc2-c2nn[nH]n2)CCC1(F)F ZINC001573582388 947190898 /nfs/dbraw/zinc/19/08/98/947190898.db2.gz DFUGVGZAWWGKPC-TZMCWYRMSA-N 1 0 389.410 1.600 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N(C)C1CC[NH+](Cc2cccc(-c3nn[nH]n3)c2)CC1 ZINC001573309574 947204005 /nfs/dbraw/zinc/20/40/05/947204005.db2.gz KYLQFJWPBCRVOW-HXUWFJFHSA-N 1 0 384.484 1.617 20 30 GDEDRO C=C[C@](C)(CCOC)C(=O)N[C@@H]1[C@H]2CN(c3cc[nH+]cc3-c3nn[nH]n3)C[C@H]21 ZINC001573310731 947226035 /nfs/dbraw/zinc/22/60/35/947226035.db2.gz ZHLNBUSBCWUSOJ-PGSNGQOISA-N 1 0 383.456 1.041 20 30 GDEDRO C=CCCOCC(=O)N[C@@H]1C[N@@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)C[C@H]1C ZINC001573336556 947508951 /nfs/dbraw/zinc/50/89/51/947508951.db2.gz OYOGZYXYWBWSSN-CXAGYDPISA-N 1 0 388.447 1.535 20 30 GDEDRO C=CCOCC(=O)N1CCC[C@@H]2[C@@H]1CC[N@@H+]2Cc1ccc(-c2nn[nH]n2)cc1 ZINC001573344030 947566234 /nfs/dbraw/zinc/56/62/34/947566234.db2.gz WXFOUYJMCVSVKC-MSOLQXFVSA-N 1 0 382.468 1.635 20 30 GDEDRO C=CCOCC(=O)N[C@@H]1CCCC[C@H]1[NH2+]Cc1ccc(-c2nn[nH]n2)c(F)c1 ZINC001573344007 947566761 /nfs/dbraw/zinc/56/67/61/947566761.db2.gz WDCVTCJRDBTKOR-IAGOWNOFSA-N 1 0 388.447 1.725 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)NC[C@H](C)C[NH2+]Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001573350981 947606260 /nfs/dbraw/zinc/60/62/60/947606260.db2.gz MSQIHZUGKRATGI-JLZZUVOBSA-N 1 0 388.447 1.439 20 30 GDEDRO C[C@@H](CNC(=O)c1c[nH]c(C#N)c1)[N@H+](C)Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001574983024 950196851 /nfs/dbraw/zinc/19/68/51/950196851.db2.gz JPEXZRUWGADRHQ-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@H](CNC(=O)c1ccc(-c2nn[nH]n2)[nH]1)[N@H+](C)Cc1ccc(F)c(C#N)c1 ZINC001575012068 950871562 /nfs/dbraw/zinc/87/15/62/950871562.db2.gz VQSNNRZHBGYYDG-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H](C[C@@H](C)[NH2+]Cc1cccc(C#N)c1)NC(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001574530722 950997880 /nfs/dbraw/zinc/99/78/80/950997880.db2.gz WHNRHHRKNDGTSC-CHWSQXEVSA-N 1 0 378.440 1.753 20 30 GDEDRO C[C@@H](CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1)C[NH2+]Cc1cc(C#N)ccc1F ZINC001575078278 951679925 /nfs/dbraw/zinc/67/99/25/951679925.db2.gz LCBLNQOPPYHYBZ-LLVKDONJSA-N 1 0 382.403 1.361 20 30 GDEDRO C[C@@](C[NH2+]Cc1ccc(C#N)cc1)(NC(=O)c1c[nH]c(-c2nn[nH]n2)c1)C1CC1 ZINC001575102693 951869436 /nfs/dbraw/zinc/86/94/36/951869436.db2.gz ONNZDVDXPWMMLA-FQEVSTJZSA-N 1 0 390.451 1.755 20 30 GDEDRO C[C@H](C[NH2+]Cc1ccc(C#N)cc1F)N(C)C(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001575103012 951872111 /nfs/dbraw/zinc/87/21/11/951872111.db2.gz QTSKURZSARCYCU-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@H](CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1)C[NH2+]Cc1ccc(C#N)cc1F ZINC001575103052 951873152 /nfs/dbraw/zinc/87/31/52/951873152.db2.gz RNDPWBRZPQTGKH-LLVKDONJSA-N 1 0 382.403 1.361 20 30 GDEDRO C[C@@H](CNC(=O)c1ccc(-c2nn[nH]n2)[nH]1)C[NH2+]Cc1ccc(C#N)cc1F ZINC001575104350 951886398 /nfs/dbraw/zinc/88/63/98/951886398.db2.gz ZVAUJNXLZKOFMP-LLVKDONJSA-N 1 0 382.403 1.361 20 30 GDEDRO C[C@@](C[NH2+]Cc1cccc(-c2nn[nH]n2)c1)(NC(=O)c1ccc(C#N)[nH]1)C1CC1 ZINC001575105810 951899255 /nfs/dbraw/zinc/89/92/55/951899255.db2.gz NVFDWFWBGJPFEA-FQEVSTJZSA-N 1 0 390.451 1.755 20 30 GDEDRO C[C@@H]1[C@@H](NC(=O)c2cc(-c3nn[nH]n3)c[nH]2)CC[N@@H+]1Cc1cccc(C#N)c1 ZINC001571120357 952501448 /nfs/dbraw/zinc/50/14/48/952501448.db2.gz LKHJBMCIRYHUJA-WBMJQRKESA-N 1 0 376.424 1.459 20 30 GDEDRO N#Cc1cc(C[NH2+][C@H]2C[C@@H](NC(=O)c3cc(-c4nn[nH]n4)c[nH]3)C2)ccc1F ZINC001571155739 952700176 /nfs/dbraw/zinc/70/01/76/952700176.db2.gz YQSVYDBXBYRMNY-OKILXGFUSA-N 1 0 380.387 1.256 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)CC1 ZINC000171716544 530602020 /nfs/dbraw/zinc/60/20/20/530602020.db2.gz IMBMIOXHRUPARV-HNNXBMFYSA-N 1 0 383.539 1.668 20 30 GDEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)Nc2ccc(Br)cn2)CC1 ZINC000193203889 530981691 /nfs/dbraw/zinc/98/16/91/530981691.db2.gz LEWIDILGRBSFNV-UHFFFAOYSA-N 1 0 381.274 1.939 20 30 GDEDRO C[NH+]=C(NCC(F)F)N1CCN(c2ncc(Br)c(OC)n2)CC1 ZINC000261753619 531097921 /nfs/dbraw/zinc/09/79/21/531097921.db2.gz NPBUPPVBSYDVFZ-UHFFFAOYSA-N 1 0 393.236 1.210 20 30 GDEDRO C[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N(C)Cc1ccc(Br)s1 ZINC000262149191 531109784 /nfs/dbraw/zinc/10/97/84/531109784.db2.gz AJXPCVJDILUPNK-JTQLQIEISA-N 1 0 394.360 1.953 20 30 GDEDRO N#C[C@@H]1CN(S(=O)(=O)NC[C@H]2CCC[N@H+](Cc3cccs3)C2)CCO1 ZINC000409592526 531259345 /nfs/dbraw/zinc/25/93/45/531259345.db2.gz DIKILTIGFRXPRW-HUUCEWRRSA-N 1 0 384.527 1.019 20 30 GDEDRO CC[NH+](CC)CCN(CCC(F)(F)F)S(=O)(=O)N1CCO[C@H](C#N)C1 ZINC000409510688 531255403 /nfs/dbraw/zinc/25/54/03/531255403.db2.gz CHASKZABUDXCGX-CYBMUJFWSA-N 1 0 386.440 1.052 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)N1CCC[NH2+]CC1 ZINC000415314578 531474589 /nfs/dbraw/zinc/47/45/89/531474589.db2.gz XTMCUCZQGSOXFT-UHFFFAOYSA-N 1 0 382.258 1.774 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)NC[C@H]1C[NH2+]CCO1 ZINC000415869508 531546788 /nfs/dbraw/zinc/54/67/88/531546788.db2.gz RMGUHJLRVIOUAI-GFCCVEGCSA-N 1 0 398.257 1.057 20 30 GDEDRO C[NH+](C)[C@H](CNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1)C1CC1 ZINC000559628620 531606504 /nfs/dbraw/zinc/60/65/04/531606504.db2.gz ORLGQGHTSSQGOA-CQSZACIVSA-N 1 0 379.258 1.716 20 30 GDEDRO C[N@@H+]1C[C@H]2CCN(C(=O)C(=O)Nc3cccc(C#N)c3Br)[C@@H]2C1 ZINC000591415332 531722089 /nfs/dbraw/zinc/72/20/89/531722089.db2.gz QPSQCMLMEUUGKA-DGCLKSJQSA-N 1 0 377.242 1.422 20 30 GDEDRO C[C@H](CNC(=O)Cc1ccc(Br)cc1C#N)C[NH+]1CCN(C)CC1 ZINC000593467291 531835656 /nfs/dbraw/zinc/83/56/56/531835656.db2.gz NXDBUCIOYVKXSK-CQSZACIVSA-N 1 0 393.329 1.863 20 30 GDEDRO C=CCNS(=O)(=O)c1cccc(C(=O)N2C[C@H](SC)[C@@H]([NH+](C)C)C2)c1 ZINC000270449588 531870924 /nfs/dbraw/zinc/87/09/24/531870924.db2.gz JCLXULLOFVGCQB-HOTGVXAUSA-N 1 0 383.539 1.269 20 30 GDEDRO CC(C)(C#N)C[C@H](O)C[NH2+]CCNS(=O)(=O)c1ccc(Cl)cc1F ZINC000598724081 531993307 /nfs/dbraw/zinc/99/33/07/531993307.db2.gz LXJQONGWDXFSRJ-LBPRGKRZSA-N 1 0 377.869 1.648 20 30 GDEDRO C=CCNC(=O)CN1CCN(Cc2ccc(Br)cc2[N+](=O)[O-])CC1 ZINC000425380885 532136728 /nfs/dbraw/zinc/13/67/28/532136728.db2.gz GAEXWQANGIHIJM-UHFFFAOYSA-N 1 0 397.273 1.777 20 30 GDEDRO Cc1c(NC(=O)C(=O)N2CC[NH+]3CCC2CC3)ccc(Br)c1C#N ZINC000425757009 532150059 /nfs/dbraw/zinc/15/00/59/532150059.db2.gz OBPAPTXTAQACQF-UHFFFAOYSA-N 1 0 391.269 1.874 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2C[C@@H]3CCC[C@@H]([NH3+])[C@@H]3C2)cc1Br ZINC000332360876 532181901 /nfs/dbraw/zinc/18/19/01/532181901.db2.gz QOBPTEZFEBFFDV-NJZAAPMLSA-N 1 0 391.269 1.845 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2C[C@@H]3CC[NH2+]C[C@H]3C2)cc1Br ZINC000332363661 532182222 /nfs/dbraw/zinc/18/22/22/532182222.db2.gz XMVKIZIOYKAGFR-RYUDHWBXSA-N 1 0 377.242 1.327 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2CC[C@H]3C[NH2+]C[C@H]3C2)cc1Br ZINC000332552660 532194319 /nfs/dbraw/zinc/19/43/19/532194319.db2.gz KROYKXABKPSIOW-RYUDHWBXSA-N 1 0 377.242 1.327 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2CC[C@H]3[NH2+]CC[C@@H]3C2)cc1Br ZINC000332567713 532195861 /nfs/dbraw/zinc/19/58/61/532195861.db2.gz VAMNNFLVXXSFOY-BXUZGUMPSA-N 1 0 377.242 1.470 20 30 GDEDRO C#Cc1ccc(C(=O)N(CC[NH+](C)C)Cc2ccc(-c3nn[nH]n3)cc2)nc1 ZINC000735389345 598735714 /nfs/dbraw/zinc/73/57/14/598735714.db2.gz ACEPQIBYTKLFKD-UHFFFAOYSA-N 1 0 375.436 1.447 20 30 GDEDRO N#Cc1ccccc1N1CCC[N@@H+](C[C@H](O)c2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000822842717 606854638 /nfs/dbraw/zinc/85/46/38/606854638.db2.gz VKQRWMPMFKCSIN-FQEVSTJZSA-N 1 0 389.463 1.984 20 30 GDEDRO C[NH2+]CCCc1[nH]nc(NC(=O)[C@H](C)Oc2ccccc2C#N)c1-c1nn[nH]n1 ZINC000826073594 608020259 /nfs/dbraw/zinc/02/02/59/608020259.db2.gz YISUDOAQWUXENB-NSHDSACASA-N 1 0 395.427 1.019 20 30 GDEDRO C[C@H]1CC[N@H+](CCNC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C1 ZINC000554579143 650678110 /nfs/dbraw/zinc/67/81/10/650678110.db2.gz RXSOSFMGUWMYFM-NSHDSACASA-N 1 0 379.258 1.717 20 30 GDEDRO C[C@H]1CC[N@H+](CCNC(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C1 ZINC000555969230 650697892 /nfs/dbraw/zinc/69/78/92/650697892.db2.gz GWPGUFMZGDJXON-NSHDSACASA-N 1 0 379.258 1.717 20 30 GDEDRO CN(CCC#N)C[C@H](O)C[NH2+][C@H]1CCN(c2ccccc2Br)C1 ZINC000566117368 650828529 /nfs/dbraw/zinc/82/85/29/650828529.db2.gz RDCDZYQAPCPVDU-LSDHHAIUSA-N 1 0 381.318 1.824 20 30 GDEDRO CC[NH+]=C(NCC1CCN(S(C)(=O)=O)CC1)NC[C@@]1(C)CCCS1 ZINC000159271650 644840897 /nfs/dbraw/zinc/84/08/97/644840897.db2.gz JBWVSCPMFXQEJP-MRXNPFEDSA-N 1 0 376.592 1.499 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)Nc1cccc(N2CC[NH+](CC)CC2)c1 ZINC000187135393 644997565 /nfs/dbraw/zinc/99/75/65/644997565.db2.gz FABGUBQNAIHZBT-UHFFFAOYSA-N 1 0 395.301 1.792 20 30 GDEDRO C[NH+]=C(NCCN1CCSCC1)N1CCS(=O)(=O)C2(CCCCC2)C1 ZINC000262806509 645139946 /nfs/dbraw/zinc/13/99/46/645139946.db2.gz SWRIZAMXVOCITB-UHFFFAOYSA-N 1 0 388.603 1.044 20 30 GDEDRO CC[N@H+](CCNC(=O)C(=O)Nc1ccc(C#N)c(Br)c1)C1CC1 ZINC000287436404 645191888 /nfs/dbraw/zinc/19/18/88/645191888.db2.gz BWASTJBOVAFZRS-UHFFFAOYSA-N 1 0 379.258 1.860 20 30 GDEDRO CCCCNC(=[NH2+])NC[C@H](O)COc1ccc(I)cc1 ZINC000303976020 645239429 /nfs/dbraw/zinc/23/94/29/645239429.db2.gz JRLLLEMNUMXKJW-LBPRGKRZSA-N 1 0 391.253 1.735 20 30 GDEDRO CC(C)(CNC(=[NH2+])NCc1ccc(OC(F)(F)F)cc1)NS(C)(=O)=O ZINC000304740064 645239820 /nfs/dbraw/zinc/23/98/20/645239820.db2.gz BMGNLAKKEQYJIE-UHFFFAOYSA-N 1 0 382.408 1.317 20 30 GDEDRO C#CC[N@@H+](C)CCCNS(=O)(=O)c1ccc(OC)c(Br)c1 ZINC000327978187 645270273 /nfs/dbraw/zinc/27/02/73/645270273.db2.gz IARJZOCQAXAVOC-UHFFFAOYSA-N 1 0 375.288 1.691 20 30 GDEDRO C[C@@H](CNC(=O)c1csc(S(=O)(=O)N2CCOCC2)c1)[N@H+](C)C1CC1 ZINC000328843590 645281937 /nfs/dbraw/zinc/28/19/37/645281937.db2.gz QPDWZVMTVGHSOO-LBPRGKRZSA-N 1 0 387.527 1.556 20 30 GDEDRO CC[N@@H+]1CCC[C@@H](NC(=O)c2ccc(S(N)(=O)=O)c(Br)c2)C1 ZINC000330687359 645400254 /nfs/dbraw/zinc/40/02/54/645400254.db2.gz TWMYKUQOQCDAGX-LLVKDONJSA-N 1 0 390.303 1.885 20 30 GDEDRO C[C@@H](CN1CC[NH+](C)CC1)NC(=O)c1cc(Br)cnc1N(C)C ZINC000330755919 645409993 /nfs/dbraw/zinc/40/99/93/645409993.db2.gz KCUMHMQAPCVXEO-LBPRGKRZSA-N 1 0 384.322 1.851 20 30 GDEDRO C[NH+](C)C[C@H]1CN(C(=O)Nc2ccc(Cl)c(S(C)(=O)=O)c2)CCO1 ZINC000330995017 645449460 /nfs/dbraw/zinc/44/94/60/645449460.db2.gz LUDVPAJKATVVQK-LBPRGKRZSA-N 1 0 375.878 1.551 20 30 GDEDRO N#Cc1c(Br)cccc1OCC(=O)NC[C@@H]1CCCC[N@H+]1CCO ZINC000452382848 647321481 /nfs/dbraw/zinc/32/14/81/647321481.db2.gz YWRNDVOCKLOOCH-ZDUSSCGKSA-N 1 0 396.285 1.663 20 30 GDEDRO N#Cc1ccc(NC(=O)CC[N@H+]2CCC[C@H](CS(N)(=O)=O)C2)cc1Cl ZINC000510636934 648333880 /nfs/dbraw/zinc/33/38/80/648333880.db2.gz DXDAXUYYWUCGCI-LBPRGKRZSA-N 1 0 384.889 1.541 20 30 GDEDRO COCC[N@H+](C)C[C@@H](O)COc1ccc(C#N)cc1I ZINC000573505728 651481912 /nfs/dbraw/zinc/48/19/12/651481912.db2.gz LVEZXFUISPYRHB-GFCCVEGCSA-N 1 0 390.221 1.481 20 30 GDEDRO CC[C@@H]1CN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC[C@@H]1[NH3+] ZINC000591303838 652160832 /nfs/dbraw/zinc/16/08/32/652160832.db2.gz DDKNWTHXWDZCPM-YGRLFVJLSA-N 1 0 379.258 1.845 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2CCC3(CC[NH2+]C3)CC2)ccc1Br ZINC000591308024 652161264 /nfs/dbraw/zinc/16/12/64/652161264.db2.gz PPIPHHUTKSTSQQ-UHFFFAOYSA-N 1 0 391.269 1.861 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2C[C@@H]3CCC[C@]3(C[NH3+])C2)ccc1Br ZINC000593767883 652247304 /nfs/dbraw/zinc/24/73/04/652247304.db2.gz WJNPILBAZOWURR-SJCJKPOMSA-N 1 0 391.269 1.847 20 30 GDEDRO N#CCCCC[C@H]([NH3+])C(=O)N1CCNC(=O)[C@H]1c1ccc(Br)cc1 ZINC000594444743 652285214 /nfs/dbraw/zinc/28/52/14/652285214.db2.gz CHMBVVVHZXQTAQ-LSDHHAIUSA-N 1 0 393.285 1.860 20 30 GDEDRO CS(=O)(=O)C1(C[NH2+]CCS(=O)(=O)c2cccc(C#N)c2)CCCCC1 ZINC000594732422 652353944 /nfs/dbraw/zinc/35/39/44/652353944.db2.gz KKNIIMGMYIRQNV-UHFFFAOYSA-N 1 0 384.523 1.669 20 30 GDEDRO Cc1c2cc(C#N)ccc2sc1S(=O)(=O)NCC1(O)CC[NH+](C)CC1 ZINC000594760773 652357641 /nfs/dbraw/zinc/35/76/41/652357641.db2.gz SKTDVDMHWKCECG-UHFFFAOYSA-N 1 0 379.507 1.816 20 30 GDEDRO C[NH+]1CCN(Cc2cn(Cc3cc(C#N)ccc3Br)nn2)CC1 ZINC000603242404 652688522 /nfs/dbraw/zinc/68/85/22/652688522.db2.gz UJHRCNBPNTXYTO-UHFFFAOYSA-N 1 0 375.274 1.708 20 30 GDEDRO N#Cc1cc(N[C@H]2CCC[N@H+](CCN3CCOCC3)C2)ncc1Br ZINC000603422861 652714633 /nfs/dbraw/zinc/71/46/33/652714633.db2.gz KBFYOYVVBAEBSJ-HNNXBMFYSA-N 1 0 394.317 1.924 20 30 GDEDRO Cc1cc2c(c(Br)c1)NC(=O)C2=NNC(=S)NCCC[NH+](C)C ZINC000735616018 654567594 /nfs/dbraw/zinc/56/75/94/654567594.db2.gz UVJWJUJZLINQCP-UHFFFAOYSA-N 1 0 398.330 1.830 20 30 GDEDRO C#CC[NH2+]CC(=O)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 ZINC000727238723 654870925 /nfs/dbraw/zinc/87/09/25/654870925.db2.gz RJTGIYOAPXICBS-UHFFFAOYSA-N 1 0 390.292 1.049 20 30 GDEDRO C#CCNC(=O)C[N@H+]1CC[C@@H](Cc2cccc(I)c2)C1 ZINC000830515060 654947796 /nfs/dbraw/zinc/94/77/96/654947796.db2.gz QRCAGAKESVOJGK-AWEZNQCLSA-N 1 0 382.245 1.905 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)c1ccc(I)c(Cl)c1 ZINC000834480424 655069790 /nfs/dbraw/zinc/06/97/90/655069790.db2.gz PSHLITRRMKILEF-LDYMZIIASA-N 1 0 375.597 1.786 20 30 GDEDRO Cc1c(Br)cc(S(C)(=O)=O)cc1C(=O)N[C@@H]1C[NH2+]C[C@@H]1C#N ZINC000834483909 655069828 /nfs/dbraw/zinc/06/98/28/655069828.db2.gz AZCCNLPJTCRQAN-TVQRCGJNSA-N 1 0 386.271 1.002 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)c1ccc(I)cc1Cl ZINC000834493242 655070422 /nfs/dbraw/zinc/07/04/22/655070422.db2.gz CAMFLHBJNIABQU-RDDDGLTNSA-N 1 0 375.597 1.786 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)[C@@H]1CCN(c2ccccc2Br)C1=O ZINC000834499126 655070709 /nfs/dbraw/zinc/07/07/09/655070709.db2.gz FCZZOZAIYUABMN-NTZNESFSSA-N 1 0 377.242 1.030 20 30 GDEDRO CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)N[C@H]1C[NH2+]C[C@H]1C#N ZINC000834505170 655071238 /nfs/dbraw/zinc/07/12/38/655071238.db2.gz IVZMXSXMFCZECG-UGFHNGPFSA-N 1 0 380.901 1.419 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@H]1NC(=O)c1cc(Cl)ccc1I ZINC000834520953 655071632 /nfs/dbraw/zinc/07/16/32/655071632.db2.gz ABLSJFNOOSGTJE-WRWORJQWSA-N 1 0 375.597 1.786 20 30 GDEDRO C#CCNC(=O)[C@H](C)[NH2+][C@@H](C)c1ccc(Br)cc1OCCCO ZINC000812884800 655222105 /nfs/dbraw/zinc/22/21/05/655222105.db2.gz AYZGUQNWMUCACW-STQMWFEESA-N 1 0 383.286 1.999 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)[C@H]1CCN(c2cccc(Br)c2)C1=O ZINC000818593255 655376937 /nfs/dbraw/zinc/37/69/37/655376937.db2.gz RUSKNOMHWVECHP-MRXNPFEDSA-N 1 0 392.297 1.873 20 30 GDEDRO O=C(NCC[NH2+]C[C@H](O)c1ccccc1Br)C1N=CC=CC1=O ZINC000819049487 655383968 /nfs/dbraw/zinc/38/39/68/655383968.db2.gz LEJRYQZKJFTWLB-DQHOPXMZSA-N 1 0 380.242 1.599 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)C1CN(c2ccc(Br)cc2C#N)C1 ZINC000843897199 655402729 /nfs/dbraw/zinc/40/27/29/655402729.db2.gz UBKVORRESQIMAA-UHFFFAOYSA-N 1 0 389.297 1.828 20 30 GDEDRO CN(C)C(=[NH+]C[C@@H](O)COc1ccc(I)cc1)N(C)C ZINC000849072394 655517157 /nfs/dbraw/zinc/51/71/57/655517157.db2.gz AWZSNPIQTVGWBV-GFCCVEGCSA-N 1 0 391.253 1.510 20 30 GDEDRO CN(C)C(=[NH+]C[C@H](O)COc1ccc(I)cc1)N(C)C ZINC000849072395 655517219 /nfs/dbraw/zinc/51/72/19/655517219.db2.gz AWZSNPIQTVGWBV-LBPRGKRZSA-N 1 0 391.253 1.510 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)c1ccc(Br)cc1-n1cnnn1 ZINC000857721136 655740095 /nfs/dbraw/zinc/74/00/95/655740095.db2.gz DVQXVTJWRZDEPR-UHFFFAOYSA-N 1 0 377.246 1.110 20 30 GDEDRO C[NH+](C)CCCS(=O)(=O)Oc1ccc(C#N)cc1I ZINC000867224395 656016856 /nfs/dbraw/zinc/01/68/56/656016856.db2.gz NHUQASUSSQQRDQ-UHFFFAOYSA-N 1 0 394.234 1.823 20 30 GDEDRO C[NH+]1CCN(C2CCN(S(=O)(=O)c3cccc(Cl)c3C#N)CC2)CC1 ZINC000867817745 656121357 /nfs/dbraw/zinc/12/13/57/656121357.db2.gz QHSWRHAHIJAOIA-UHFFFAOYSA-N 1 0 382.917 1.612 20 30 GDEDRO CC(C)(O)C[N@@H+]1CC[C@H](NC(=O)COc2ccc(C#N)c(Br)c2)C1 ZINC000869777423 656207276 /nfs/dbraw/zinc/20/72/76/656207276.db2.gz FTBODICIPSTQCR-ZDUSSCGKSA-N 1 0 396.285 1.661 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@H]2CC[N@@H+]3CCC[C@H]3C2)s1 ZINC000874071639 656440495 /nfs/dbraw/zinc/44/04/95/656440495.db2.gz KYPFKKOKGADBRT-KBPBESRZSA-N 1 0 383.539 1.498 20 30 GDEDRO C#CCN(C1CC[NH+](C)CC1)S(=O)(=O)Cc1ncsc1Br ZINC000922026209 656443032 /nfs/dbraw/zinc/44/30/32/656443032.db2.gz RGEGATKGFHEEPT-UHFFFAOYSA-N 1 0 392.344 1.765 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)NC[C@H](CC(C)C)[NH+](C)C)s1 ZINC000874466148 656473163 /nfs/dbraw/zinc/47/31/63/656473163.db2.gz FQCGGAHTNOPXLU-AWEZNQCLSA-N 1 0 387.571 1.847 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)NC[C@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1C ZINC000875633711 656551643 /nfs/dbraw/zinc/55/16/43/656551643.db2.gz RCRQHJDQQJBLDI-BBRMVZONSA-N 1 0 394.313 1.896 20 30 GDEDRO C=C(Cl)C[C@@H]([NH3+])C(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1 ZINC000876595356 656616522 /nfs/dbraw/zinc/61/65/22/656616522.db2.gz FAHMXFLDUYFQCV-GFCCVEGCSA-N 1 0 377.919 1.487 20 30 GDEDRO C=C(Cl)C[C@@H]([NH3+])C(=O)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1 ZINC000876659295 656622235 /nfs/dbraw/zinc/62/22/35/656622235.db2.gz SLVVOBVDAPSYDU-SNVBAGLBSA-N 1 0 377.816 1.134 20 30 GDEDRO C=C(Cl)C[C@@H]([NH3+])C(=O)NCC(=O)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000876746953 656627633 /nfs/dbraw/zinc/62/76/33/656627633.db2.gz YIXZBRTYSIEKGJ-OAHLLOKOSA-N 1 0 385.295 1.575 20 30 GDEDRO C=C(Cl)C[C@@H]([NH3+])C(=O)NCc1ccccc1CS(=O)(=O)N1CCCC1 ZINC000876902134 656638574 /nfs/dbraw/zinc/63/85/74/656638574.db2.gz MTTAMBHNQMZBGB-MRXNPFEDSA-N 1 0 385.917 1.698 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)Nc1cnc(N2CCOCC2)c(Br)c1 ZINC000931272076 657087973 /nfs/dbraw/zinc/08/79/73/657087973.db2.gz QEDQPGJUENUCDH-UHFFFAOYSA-N 1 0 396.289 1.367 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)Nc2nc3cc(Br)ccn3n2)CC1 ZINC000931649338 657117438 /nfs/dbraw/zinc/11/74/38/657117438.db2.gz ZYNRRPGMVWEYLW-UHFFFAOYSA-N 1 0 377.246 1.711 20 30 GDEDRO C#CCC1([NH2+]CC(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)CCC1 ZINC000933301720 657268987 /nfs/dbraw/zinc/26/89/87/657268987.db2.gz JRUFZBHINPIYPE-HNNXBMFYSA-N 1 0 380.535 1.799 20 30 GDEDRO C#CCN1CCC[C@H]([NH2+]Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)C1 ZINC000886213442 657625772 /nfs/dbraw/zinc/62/57/72/657625772.db2.gz SVAFPFMRVGZRPJ-LSDHHAIUSA-N 1 0 384.933 1.392 20 30 GDEDRO C#CCN(C(=O)c1cc2ncc(Br)cn2n1)C1CC[NH+](C)CC1 ZINC000886572451 657676734 /nfs/dbraw/zinc/67/67/34/657676734.db2.gz MQKZBLAFOIZQPH-UHFFFAOYSA-N 1 0 376.258 1.661 20 30 GDEDRO C#CCN(C(=O)c1csc(I)n1)C1CC[NH+](C)CC1 ZINC000886575873 657676960 /nfs/dbraw/zinc/67/69/60/657676960.db2.gz NKRKONKYLCAXDU-UHFFFAOYSA-N 1 0 389.262 1.917 20 30 GDEDRO C#CC[NH+]1CCC(Nc2cccc(OC(F)(F)F)c2S(N)(=O)=O)CC1 ZINC000895810616 658731067 /nfs/dbraw/zinc/73/10/67/658731067.db2.gz GTHHOYYFUOVRDT-UHFFFAOYSA-N 1 0 377.388 1.742 20 30 GDEDRO C#CCC[NH+]1CCC(NC(=O)CNC(=O)c2cnc(Cl)c(Cl)c2)CC1 ZINC000900799194 659146442 /nfs/dbraw/zinc/14/64/42/659146442.db2.gz RDYOROWOTGYTME-UHFFFAOYSA-N 1 0 383.279 1.722 20 30 GDEDRO N#Cc1sccc1S(=O)(=O)NCc1ccc(CN2CC[NH2+]CC2)cc1 ZINC000903519599 659326999 /nfs/dbraw/zinc/32/69/99/659326999.db2.gz GWHLHWXGXOIPEM-UHFFFAOYSA-N 1 0 376.507 1.503 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)CC[NH2+]C[C@H]2CCC[C@H](C(F)(F)F)O2)nc1 ZINC000905567457 659466304 /nfs/dbraw/zinc/46/63/04/659466304.db2.gz OYCRYJWLZIOXSK-CHWSQXEVSA-N 1 0 377.388 1.817 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2CCC[C@@]23CC[NH2+]C3)ccc1Br ZINC000906771787 659584520 /nfs/dbraw/zinc/58/45/20/659584520.db2.gz OCTVEKOATVYHHY-INIZCTEOSA-N 1 0 377.242 1.614 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)N[C@H]1C[C@@]2(CC[NH2+]C2)Oc2ccccc21 ZINC000911584352 660011852 /nfs/dbraw/zinc/01/18/52/660011852.db2.gz ZSMPBKTZTXZZDN-SUMWQHHRSA-N 1 0 394.269 1.383 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)CCNC(=O)Nc1ccc(Br)cc1 ZINC000913516728 660084773 /nfs/dbraw/zinc/08/47/73/660084773.db2.gz CDFQMBSYRLZWOW-UHFFFAOYSA-N 1 0 381.274 1.642 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)c1cc(Br)nn1-c1ncccc1Cl ZINC000913524961 660085186 /nfs/dbraw/zinc/08/51/86/660085186.db2.gz DKVYTUHGYVWVCX-UHFFFAOYSA-N 1 0 396.676 1.978 20 30 GDEDRO N#Cc1cc(CS(=O)(=O)NC2CC[NH+]([C@@H]3CCCC[C@@H]3O)CC2)cs1 ZINC000914263055 660133636 /nfs/dbraw/zinc/13/36/36/660133636.db2.gz JPOGPPDOOZFTDF-SJORKVTESA-N 1 0 383.539 1.807 20 30 GDEDRO CC(C)[N@H+](C)Cc1cc(=O)n2c(n1)CN(c1ncc(C#N)cc1C#N)CCC2 ZINC001164814796 720217192 /nfs/dbraw/zinc/21/71/92/720217192.db2.gz ZIHLPFPLRIPCTA-UHFFFAOYSA-N 1 0 377.452 1.632 20 30 GDEDRO COc1cc(C#N)nc(N2CC[C@@H]3[C@H]2CCC(=O)N3CC2CC[NH+](C)CC2)c1 ZINC001164824616 720321953 /nfs/dbraw/zinc/32/19/53/720321953.db2.gz CHGASWCRLGPMCY-RTBURBONSA-N 1 0 383.496 1.873 20 30 GDEDRO COc1nc(N2CC[C@@H]3[C@H](C[C@H](Cn4cccn4)[N@@H+]3C(C)C)C2)ncc1C#N ZINC001164838417 720521065 /nfs/dbraw/zinc/52/10/65/720521065.db2.gz QUJMLCKXOPSYEW-KBAYOESNSA-N 1 0 381.484 1.931 20 30 GDEDRO CC(C)[N@H+]1[C@@H]2CCN(c3cnc(C#N)c(C#N)n3)C[C@H]2C[C@H]1Cn1cccn1 ZINC001164840727 720615324 /nfs/dbraw/zinc/61/53/24/720615324.db2.gz QLGTYSVNMINXDW-JTDSTZFVSA-N 1 0 376.468 1.794 20 30 GDEDRO N#Cc1cccc(C[NH2+][C@@H]2CC[C@H](CNC(=O)c3cc(-c4nn[nH]n4)c[nH]3)C2)c1 ZINC001571298171 946209585 /nfs/dbraw/zinc/20/95/85/946209585.db2.gz BFQVZHGTRMVTJK-DOTOQJQBSA-N 1 0 390.451 1.755 20 30 GDEDRO C[C@@H](NC(=O)c1c[nH]c(C#N)c1)[C@@H]1CCCN(c2cc[nH+]cc2-c2nn[nH]n2)C1 ZINC001571302767 946312900 /nfs/dbraw/zinc/31/29/00/946312900.db2.gz BQMQQIDFKFFTBL-CHWSQXEVSA-N 1 0 391.439 1.496 20 30 GDEDRO Cc1cc(N2C[C@@H](NC(=O)c3ccc(C#N)[nH]3)C(C)(C)C2)c(-c2nn[nH]n2)c[nH+]1 ZINC001571303221 946328717 /nfs/dbraw/zinc/32/87/17/946328717.db2.gz MCZJIIHCRDEGHQ-MRXNPFEDSA-N 1 0 391.439 1.415 20 30 GDEDRO C#CCO[C@H](C)C(=O)N1CCC[C@@H]1C[NH2+]Cc1cc(-c2nn[nH]n2)ccc1F ZINC001573286039 946792138 /nfs/dbraw/zinc/79/21/38/946792138.db2.gz SAIRBSUQMSNPGN-CZUORRHYSA-N 1 0 386.431 1.125 20 30 GDEDRO C#CCOCCC(=O)N[C@H]1CCC[N@H+](Cc2cccc(-c3nn[nH]n3)c2)CC1 ZINC001573286693 946818037 /nfs/dbraw/zinc/81/80/37/946818037.db2.gz HPVDXFSJWHXUHT-SFHVURJKSA-N 1 0 382.468 1.377 20 30 GDEDRO C#Cc1ccc(C(=O)N[C@]2(C)CC[N@H+](Cc3ccccc3-c3nn[nH]n3)C2)nc1 ZINC001573288564 946870701 /nfs/dbraw/zinc/87/07/01/946870701.db2.gz RRZFGBXBIOAJEX-OAQYLSRUSA-N 1 0 387.447 1.637 20 30 GDEDRO C#Cc1ccccc1CC(=O)NCCCN(C)c1cc[nH+]cc1-c1nn[nH]n1 ZINC001573290379 946905543 /nfs/dbraw/zinc/90/55/43/946905543.db2.gz JGDVQVRBNVIGGI-UHFFFAOYSA-N 1 0 375.436 1.428 20 30 GDEDRO C=C(Br)C[NH2+][C@H]1CN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)C[C@H]1C ZINC001573293241 946952133 /nfs/dbraw/zinc/95/21/33/946952133.db2.gz PSCXNRLGIZUWOD-PELKAZGASA-N 1 0 380.250 1.154 20 30 GDEDRO C[C@H](C#N)C(=O)N(C)CCOCC[N@H+](C)Cc1ccc(-c2nn[nH]n2)c(F)c1 ZINC001573561419 946962791 /nfs/dbraw/zinc/96/27/91/946962791.db2.gz KPICLXLWNORBCN-CYBMUJFWSA-N 1 0 389.435 1.072 20 30 GDEDRO C=C(C)CCC(=O)NCC1([NH2+]Cc2cccc(-c3nn[nH]n3)c2)CCOCC1 ZINC001573294132 946976954 /nfs/dbraw/zinc/97/69/54/946976954.db2.gz VQACYQZWFSTDNZ-UHFFFAOYSA-N 1 0 384.484 1.978 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1CC[C@H](CNc2cc(C)[nH+]cc2-c2nn[nH]n2)C1 ZINC001573294284 946981976 /nfs/dbraw/zinc/98/19/76/946981976.db2.gz AGUNUFOOSDEPSZ-VKJFTORMSA-N 1 0 397.483 1.234 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC([C@@H](C)[NH2+]Cc2cc(-c3nn[nH]n3)ccc2F)CC1 ZINC001573563683 946985131 /nfs/dbraw/zinc/98/51/31/946985131.db2.gz CBRAVNAOCPFRKA-CHWSQXEVSA-N 1 0 385.447 1.882 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC([C@H](C)[NH2+]Cc2cc(-c3nn[nH]n3)ccc2F)CC1 ZINC001573563692 946986105 /nfs/dbraw/zinc/98/61/05/946986105.db2.gz CBRAVNAOCPFRKA-STQMWFEESA-N 1 0 385.447 1.882 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1CCC[C@H](Nc2cc(C)[nH+]cc2-c2nn[nH]n2)C1 ZINC001573295155 947008443 /nfs/dbraw/zinc/00/84/43/947008443.db2.gz OFSURDDOPBFKAP-MPGHIAIKSA-N 1 0 397.483 1.376 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CC2(C1)CC[NH+](Cc1ccc(-c3nn[nH]n3)cc1F)CC2 ZINC001573565649 947010849 /nfs/dbraw/zinc/01/08/49/947010849.db2.gz SVRMBBLJYDBCSC-ZDUSSCGKSA-N 1 0 383.431 1.590 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC[C@@H](C[N@H+](C)Cc2ccc(-c3nn[nH]n3)c(F)c2)C1 ZINC001573567907 947059792 /nfs/dbraw/zinc/05/97/92/947059792.db2.gz UUTQDSXQYVXVOZ-ZFWWWQNUSA-N 1 0 385.447 1.836 20 30 GDEDRO C=C1CC(C)(C(=O)N2C[C@@H](CNc3cc[nH+]cc3-c3nn[nH]n3)[C@H](OCC)C2)C1 ZINC001573297364 947062408 /nfs/dbraw/zinc/06/24/08/947062408.db2.gz GMBHYQQHZVAFCV-RHSMWYFYSA-N 1 0 397.483 1.315 20 30 GDEDRO C[C@@H](C#N)C(=O)N1C[C@@H]2C[N@@H+](Cc3ccc(-c4nn[nH]n4)c(F)c3)CC[C@@H]2C1 ZINC001573569802 947079915 /nfs/dbraw/zinc/07/99/15/947079915.db2.gz FOAKVSQKFWBWNM-CFVMTHIKSA-N 1 0 383.431 1.446 20 30 GDEDRO C[C@H](C#N)C(=O)NC1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccc(-c2nn[nH]n2)c(F)c1 ZINC001573572066 947109573 /nfs/dbraw/zinc/10/95/73/947109573.db2.gz DOEOLYKPTWDYFX-JZIBPQBNSA-N 1 0 383.431 1.777 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@]12CCC[C@@H]1[N@H+](Cc1ccc(F)c(-c3nn[nH]n3)c1)CC2 ZINC001573573493 947121091 /nfs/dbraw/zinc/12/10/91/947121091.db2.gz OCFUORNWVHGTNO-GFJSAUFNSA-N 1 0 383.431 1.779 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N[C@H]1CC[N@H+](Cc2cc(F)ccc2-c2nn[nH]n2)[C@@H]1C ZINC001573308958 947187383 /nfs/dbraw/zinc/18/73/83/947187383.db2.gz ACGWSVLVLZMANM-RNRVQEDPSA-N 1 0 388.447 1.412 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N1CCC[C@H]1C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1F ZINC001573309826 947211071 /nfs/dbraw/zinc/21/10/71/947211071.db2.gz OZHJMRQVVXPTTN-KXBFYZLASA-N 1 0 388.447 1.414 20 30 GDEDRO C[C@H](C#N)C(=O)NCC[NH+]1CCC(Nc2cccc(F)c2-c2nn[nH]n2)CC1 ZINC001573584327 947219008 /nfs/dbraw/zinc/21/90/08/947219008.db2.gz ULBVDXIHKSCYEO-GFCCVEGCSA-N 1 0 386.435 1.158 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)NC1(C)CCN(c2cc(C)[nH+]cc2-c2nn[nH]n2)CC1 ZINC001573310163 947219629 /nfs/dbraw/zinc/21/96/29/947219629.db2.gz UIWDIHYTTNGCSJ-LJQANCHMSA-N 1 0 385.472 1.372 20 30 GDEDRO C[NH+](C)Cc1ccc(C(N)=NOCCOc2ccccc2-c2nn[nH]n2)cc1 ZINC000825870145 947351033 /nfs/dbraw/zinc/35/10/33/947351033.db2.gz BNZWYHKMYFEXHO-UHFFFAOYSA-N 1 0 381.440 1.644 20 30 GDEDRO C=CCC1(C(=O)NCC[NH2+]Cc2ccc(-c3nn[nH]n3)c(F)c2)CCOCC1 ZINC001573325945 947365363 /nfs/dbraw/zinc/36/53/63/947365363.db2.gz IMJGIZPNRNJMMT-UHFFFAOYSA-N 1 0 388.447 1.585 20 30 GDEDRO C=CCCC(=O)N1CCO[C@@H]([C@@H](C)[NH2+]Cc2cc(F)ccc2-c2nn[nH]n2)C1 ZINC001573328707 947411335 /nfs/dbraw/zinc/41/13/35/947411335.db2.gz AFKNPDBHMAPJOP-CXAGYDPISA-N 1 0 388.447 1.678 20 30 GDEDRO C=CCCC[NH2+][C@@H]1CN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)C[C@H]1c1cnn(C)c1 ZINC001573334495 947456657 /nfs/dbraw/zinc/45/66/57/947456657.db2.gz DTTHZXDSWHXJNV-WMLDXEAASA-N 1 0 395.471 1.092 20 30 GDEDRO C=CCOCC(=O)N1CCC[C@@H](C[N@@H+](C)Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001573343309 947554191 /nfs/dbraw/zinc/55/41/91/947554191.db2.gz MTQKDGIXLSLJGP-KRWDZBQOSA-N 1 0 384.484 1.740 20 30 GDEDRO C[C@H]1CCCN(C(=O)c2c[nH]c(C#N)c2)[C@H]1CNc1cc[nH+]cc1-c1nn[nH]n1 ZINC001576170689 949734752 /nfs/dbraw/zinc/73/47/52/949734752.db2.gz NEMXBYAXMXFLDX-SJCJKPOMSA-N 1 0 391.439 1.236 20 30 GDEDRO C[C@H]1[C@H](NC(=O)c2cc(-c3nn[nH]n3)c[nH]2)CCC[N@@H+]1Cc1ccc(C#N)cc1 ZINC001575886489 949888890 /nfs/dbraw/zinc/88/88/90/949888890.db2.gz MOLCDGVSJZRIRC-SUMWQHHRSA-N 1 0 390.451 1.849 20 30 GDEDRO C[C@@H]1[C@H]([NH2+]Cc2cccc(C#N)c2)CCN1C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001575908162 950355270 /nfs/dbraw/zinc/35/52/70/950355270.db2.gz AOVMSFCNRQUZIA-MLGOLLRUSA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@H]1[C@H]([NH2+]Cc2ccccc2C#N)CCN1C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001575910107 950411674 /nfs/dbraw/zinc/41/16/74/950411674.db2.gz JXAXBMXAGWEILO-BLLLJJGKSA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@H](CN(C)C(=O)c1ccc(C#N)[nH]1)[NH2+]Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001574753904 950549534 /nfs/dbraw/zinc/54/95/34/950549534.db2.gz VKBSAOMEILKBMT-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H](CN(C)C(=O)c1ccc(-c2nn[nH]n2)[nH]1)[NH2+]Cc1cc(C#N)ccc1F ZINC001574754568 950576090 /nfs/dbraw/zinc/57/60/90/950576090.db2.gz MSIQFCNJBFZLGP-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H](C[C@@H](C)[NH2+]Cc1ccc(C#N)cc1)NC(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001574527868 950910192 /nfs/dbraw/zinc/91/01/92/950910192.db2.gz IEIGDOCKVNXARA-CHWSQXEVSA-N 1 0 378.440 1.753 20 30 GDEDRO N#Cc1cccc(C[NH2+]C2CC(CNC(=O)c3cc(-c4nn[nH]n4)c[nH]3)C2)c1 ZINC001571120906 952511715 /nfs/dbraw/zinc/51/17/15/952511715.db2.gz TVKPBPWEJXAFOA-UHFFFAOYSA-N 1 0 376.424 1.365 20 30 GDEDRO C[C@@H](NC(=O)c1c[nH]c(C#N)c1)C1C[NH+](Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001571210195 953070111 /nfs/dbraw/zinc/07/01/11/953070111.db2.gz NVDYTOGLZBILDL-SNVBAGLBSA-N 1 0 382.453 1.378 20 30 GDEDRO C[C@H](NC(=O)c1c[nH]c(C#N)c1)C1C[NH+](Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001571210194 953070138 /nfs/dbraw/zinc/07/01/38/953070138.db2.gz NVDYTOGLZBILDL-JTQLQIEISA-N 1 0 382.453 1.378 20 30 GDEDRO C[NH+](C)CCCN(CCC#N)C(=O)C(=O)Nc1cccnc1Br ZINC000122155579 530967497 /nfs/dbraw/zinc/96/74/97/530967497.db2.gz YXAQVXZUNQJZQO-UHFFFAOYSA-N 1 0 382.262 1.477 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)NC[C@H](N2CC[NH2+]CC2)C(F)(F)F)cc1Cl ZINC000261737444 531097892 /nfs/dbraw/zinc/09/78/92/531097892.db2.gz OUZCCBAZSKTXPC-ZDUSSCGKSA-N 1 0 396.822 1.326 20 30 GDEDRO CCC[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N1CCN(c2cccs2)CC1 ZINC000262365195 531117763 /nfs/dbraw/zinc/11/77/63/531117763.db2.gz HOUUVLRVAINLHV-HNNXBMFYSA-N 1 0 384.571 1.660 20 30 GDEDRO N#Cc1c(Cl)cccc1S(=O)(=O)NCCC[N@H+]1CCC[C@H](C(N)=O)C1 ZINC000157084370 531206150 /nfs/dbraw/zinc/20/61/50/531206150.db2.gz WEUZBXOTIGHMKB-LBPRGKRZSA-N 1 0 384.889 1.077 20 30 GDEDRO C[NH+]1CCC(C#N)(NC(=O)Cc2cc3c(cc2Br)OCCO3)CC1 ZINC000534237751 531436817 /nfs/dbraw/zinc/43/68/17/531436817.db2.gz XPQVLMSZGLYLGJ-UHFFFAOYSA-N 1 0 394.269 1.867 20 30 GDEDRO CN1CC[N@H+](C)C[C@H]1CNC(=O)COc1ccc(C#N)c(Br)c1 ZINC000449854193 531479786 /nfs/dbraw/zinc/47/97/86/531479786.db2.gz IIUIQDGAWDKGNK-CYBMUJFWSA-N 1 0 381.274 1.062 20 30 GDEDRO CC[NH+]1CCN(CCNC(=O)COc2cccc(Br)c2C#N)CC1 ZINC000449879506 531480619 /nfs/dbraw/zinc/48/06/19/531480619.db2.gz HXAIJTBSPWGVDB-UHFFFAOYSA-N 1 0 395.301 1.453 20 30 GDEDRO C[C@@H]([NH3+])[C@@H]1CCCN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C1 ZINC000415445014 531486556 /nfs/dbraw/zinc/48/65/56/531486556.db2.gz SCFAIQHHWGWLKG-ZYHUDNBSSA-N 1 0 379.258 1.845 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2CCC3(C2)CC[NH2+]CC3)cc1Br ZINC000415546756 531493523 /nfs/dbraw/zinc/49/35/23/531493523.db2.gz BOWGBRJSZYQHAM-UHFFFAOYSA-N 1 0 391.269 1.861 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2CCC[C@H](CC[NH3+])C2)ccc1Br ZINC000415689448 531513637 /nfs/dbraw/zinc/51/36/37/531513637.db2.gz MPTDHLJWAKCZFY-LLVKDONJSA-N 1 0 379.258 1.847 20 30 GDEDRO C[C@]1(CNC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CCC[NH2+]C1 ZINC000415565761 531495168 /nfs/dbraw/zinc/49/51/68/531495168.db2.gz DWAKVQPGEQYRDX-INIZCTEOSA-N 1 0 379.258 1.765 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N[C@H](CC[NH3+])C(F)F)ccc1Br ZINC000415784111 531529340 /nfs/dbraw/zinc/52/93/40/531529340.db2.gz HCRZXTBOMVIUGN-SNVBAGLBSA-N 1 0 375.173 1.358 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N[C@H](C[NH3+])C2CCCC2)ccc1Br ZINC000415824135 531537139 /nfs/dbraw/zinc/53/71/39/531537139.db2.gz UFAQRVBMXWDITG-CQSZACIVSA-N 1 0 379.258 1.893 20 30 GDEDRO C=CCNC(=O)NC(=O)[C@H](C)N(C)C[C@@H](O)c1ccccc1Br ZINC000295377507 531570084 /nfs/dbraw/zinc/57/00/84/531570084.db2.gz QHENWQIVZIWHNY-SMDDNHRTSA-N 1 0 384.274 1.815 20 30 GDEDRO CSCC[C@@H]([NH3+])C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1 ZINC000269055736 531604080 /nfs/dbraw/zinc/60/40/80/531604080.db2.gz WKSOMOFWFXJCCY-FJAMSSDQSA-N 1 0 384.527 1.518 20 30 GDEDRO C[N@@H+]1C[C@@H]2CCN(C(=O)C(=O)Nc3ccc(Br)c(C#N)c3)[C@@H]2C1 ZINC000590279362 531686385 /nfs/dbraw/zinc/68/63/85/531686385.db2.gz BONYLQKGJCHZBV-IINYFYTJSA-N 1 0 377.242 1.422 20 30 GDEDRO Cc1ncsc1C[N@@H+](C)C[C@@H]1CCN(S(=O)(=O)N(C)C[C@H](C)C#N)C1 ZINC000282387850 531747332 /nfs/dbraw/zinc/74/73/32/531747332.db2.gz RGSWAOCJXLSGAL-HIFRSBDPSA-N 1 0 385.559 1.542 20 30 GDEDRO C[C@H](C#N)CN(C)S(=O)(=O)NC[C@@H]1CSCCN1Cc1ccccc1 ZINC000282422013 531752073 /nfs/dbraw/zinc/75/20/73/531752073.db2.gz TZQXNOBTMZXTPK-NVXWUHKLSA-N 1 0 382.555 1.530 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)c2ccc(Br)cc2-n2cnnn2)CC1 ZINC000623018344 531790720 /nfs/dbraw/zinc/79/07/20/531790720.db2.gz DYCBCPHFBWFARS-UHFFFAOYSA-N 1 0 391.273 1.805 20 30 GDEDRO N#CCCCC[C@@H]([NH3+])C(=O)NCCNC(=O)c1ccc(Br)cn1 ZINC000595257093 531873573 /nfs/dbraw/zinc/87/35/73/531873573.db2.gz QBLLERCMHPJOGK-GFCCVEGCSA-N 1 0 382.262 1.101 20 30 GDEDRO CN(C)C(=O)CN(CC[NH+](C)C)C(=O)Nc1ccc(C#N)c(Br)c1 ZINC000596906007 531930895 /nfs/dbraw/zinc/93/08/95/531930895.db2.gz YMPLPSDPMNRRRO-UHFFFAOYSA-N 1 0 396.289 1.804 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)CNC(=O)[C@H]1CCC[NH2+]1 ZINC000577059604 532032780 /nfs/dbraw/zinc/03/27/80/532032780.db2.gz ZFHDHTJVGAAUMW-OAHLLOKOSA-N 1 0 398.276 1.971 20 30 GDEDRO C[N@@H+]1CC[C@H]2CCN(C(=O)C(=O)Nc3ccc(C#N)c(Br)c3)[C@H]2C1 ZINC000288254208 532276693 /nfs/dbraw/zinc/27/66/93/532276693.db2.gz WMSFADYEYZFLHP-NHYWBVRUSA-N 1 0 391.269 1.812 20 30 GDEDRO N#Cc1ccccc1CSCC[NH2+]C[C@@H]1CNc2c(-c3nn[nH]n3)cnn2C1 ZINC000737727278 598519395 /nfs/dbraw/zinc/51/93/95/598519395.db2.gz ILVGOFOAXZIJJR-CYBMUJFWSA-N 1 0 395.496 1.500 20 30 GDEDRO N#Cc1cc(CN2CCC[N@H+](Cc3ccnc(-c4nn[nH]n4)c3)CC2)ccn1 ZINC000826383882 607483261 /nfs/dbraw/zinc/48/32/61/607483261.db2.gz WFJGIMFOSHBBIB-UHFFFAOYSA-N 1 0 375.440 1.236 20 30 GDEDRO C#CCCCCNC(=O)N1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000819693862 606988155 /nfs/dbraw/zinc/98/81/55/606988155.db2.gz XOVAVBCLEFTALG-UHFFFAOYSA-N 1 0 381.484 1.888 20 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645116298 /nfs/dbraw/zinc/11/62/98/645116298.db2.gz KAEJBSSYARLTND-ZDUSSCGKSA-N 1 0 386.338 1.516 20 30 GDEDRO CC[NH+]=C(NCCOc1ccc(Cl)cn1)N1CCS(=O)(=O)C(C)(C)C1 ZINC000261962296 645119891 /nfs/dbraw/zinc/11/98/91/645119891.db2.gz KNOFGBRDYLFBMM-UHFFFAOYSA-N 1 0 388.921 1.588 20 30 GDEDRO Cc1cc(Br)cn2cc(CCNC(=[NH2+])N3CCO[C@@H](C)C3)nc12 ZINC000262479296 645132253 /nfs/dbraw/zinc/13/22/53/645132253.db2.gz QYCBNLVKNFNGSJ-LBPRGKRZSA-N 1 0 380.290 1.983 20 30 GDEDRO C[NH+]=C(NCCc1nc(C(F)(F)F)cs1)N1CCN(C2CC2)C(=O)C1 ZINC000262830723 645141236 /nfs/dbraw/zinc/14/12/36/645141236.db2.gz ZSYFQJXTTJHIIM-UHFFFAOYSA-N 1 0 375.420 1.586 20 30 GDEDRO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)NC1C[C@H](C)C[C@@H](C)C1 ZINC000262825253 645141518 /nfs/dbraw/zinc/14/15/18/645141518.db2.gz ZLNMSNMESKOUQQ-ZIAGYGMSSA-N 1 0 376.592 1.355 20 30 GDEDRO CN(C[C@@H]1CCC[N@@H+]1C)C(=O)C(=O)Nc1cccc(C#N)c1Br ZINC000421314984 646005037 /nfs/dbraw/zinc/00/50/37/646005037.db2.gz ZIBMVPPKCZESCZ-LBPRGKRZSA-N 1 0 379.258 1.812 20 30 GDEDRO C[NH+](C)CCCN(CCC#N)C(=O)c1ccc(I)cn1 ZINC000455022331 647368287 /nfs/dbraw/zinc/36/82/87/647368287.db2.gz VXIFHVIBCSWOJA-UHFFFAOYSA-N 1 0 386.237 1.994 20 30 GDEDRO CCO[C@@H](CNS(=O)(=O)c1ccc(C#N)cc1C(F)(F)F)C[NH+](C)C ZINC000921636644 660317813 /nfs/dbraw/zinc/31/78/13/660317813.db2.gz PMDRMBAPDWQTBE-LBPRGKRZSA-N 1 0 379.404 1.822 20 30 GDEDRO C[NH+]1CCN(CCCCNS(=O)(=O)c2ccc(CC#N)cc2Cl)CC1 ZINC000581925230 651979296 /nfs/dbraw/zinc/97/92/96/651979296.db2.gz JJSMSENNDXHFOM-UHFFFAOYSA-N 1 0 384.933 1.712 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2CC[C@H]3CC[NH2+][C@H]3C2)cc1Br ZINC000591304620 652160817 /nfs/dbraw/zinc/16/08/17/652160817.db2.gz LJTHEQFCOGDHLQ-YGRLFVJLSA-N 1 0 377.242 1.470 20 30 GDEDRO COC(=O)c1cc(C#N)ccc1S(=O)(=O)N1C[C@@H](SC)[C@@H]([NH+](C)C)C1 ZINC000593571553 652217909 /nfs/dbraw/zinc/21/79/09/652217909.db2.gz UTYKFWXUIYTWOH-UONOGXRCSA-N 1 0 383.495 1.011 20 30 GDEDRO N#CCCCC[C@H]([NH3+])C(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1 ZINC000594427334 652283606 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C#CCN1CCN(C(=O)C[NH2+][C@@H](C)c2ccc(OC)c(Br)c2)CC1 ZINC000774829066 654641737 /nfs/dbraw/zinc/64/17/37/654641737.db2.gz DLUXXOZEGSLWKR-AWEZNQCLSA-N 1 0 394.313 1.886 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)[C@@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl ZINC000834515773 655071455 /nfs/dbraw/zinc/07/14/55/655071455.db2.gz BNIDZNWVQILRMC-KMUNFCNLSA-N 1 0 381.263 1.826 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)NCCNC(=O)c1cccc(Br)c1 ZINC000836488767 655145608 /nfs/dbraw/zinc/14/56/08/655145608.db2.gz QJACPNFQHSNWDR-UHFFFAOYSA-N 1 0 395.301 1.433 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@@H]1NC(=O)Nc1cc(Br)cnc1-n1cccn1 ZINC000841186677 655312752 /nfs/dbraw/zinc/31/27/52/655312752.db2.gz JZCHYWDNDQUPHX-CABZTGNLSA-N 1 0 376.218 1.263 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)Nc1ccnn1Cc1ccc(Br)cc1 ZINC000841200023 655313821 /nfs/dbraw/zinc/31/38/21/655313821.db2.gz YKMXGVNDAZOYRV-TZMCWYRMSA-N 1 0 389.257 1.927 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)Nc1ccnn1-c1ccc(Br)cn1 ZINC000841222318 655315532 /nfs/dbraw/zinc/31/55/32/655315532.db2.gz ABFVRSCHXYLXJW-KOLCDFICSA-N 1 0 376.218 1.263 20 30 GDEDRO O=C(NCC[NH2+]C[C@H](O)c1ccc(Br)cc1)C1N=CC=CC1=O ZINC000819050872 655383945 /nfs/dbraw/zinc/38/39/45/655383945.db2.gz XHBRFLDAVRMALB-BSZDNMLHSA-N 1 0 380.242 1.599 20 30 GDEDRO O=C(NCC[NH2+]C[C@H](O)c1cccc(Br)c1)C1N=CC=CC1=O ZINC000819050616 655383979 /nfs/dbraw/zinc/38/39/79/655383979.db2.gz UGBCJFFMFQWRIA-DQHOPXMZSA-N 1 0 380.242 1.599 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@H](C)C2=CC[N@H+](C)CC2)s1 ZINC000821812175 655435443 /nfs/dbraw/zinc/43/54/43/655435443.db2.gz QYUQQXQDPLCUHH-CYBMUJFWSA-N 1 0 383.539 1.522 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@H]2CCC[N@@H+](C(C)C)C2)s1 ZINC000822007116 655439096 /nfs/dbraw/zinc/43/90/96/655439096.db2.gz DLNMRWBHEVUPAH-AWEZNQCLSA-N 1 0 385.555 1.744 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N(C)CC2([NH+](C)C)CCC2)s1 ZINC000822301680 655442848 /nfs/dbraw/zinc/44/28/48/655442848.db2.gz VWFVSBXNWJDIPR-UHFFFAOYSA-N 1 0 385.555 1.698 20 30 GDEDRO C[NH+]=C(NCCN1CCOCC1)NCc1cc(F)c(F)cc1Br ZINC000849050644 655517072 /nfs/dbraw/zinc/51/70/72/655517072.db2.gz BODPAHWTBDWCMD-UHFFFAOYSA-N 1 0 391.260 1.725 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)NCCNC(=O)c2ccc(Br)cn2)CC1 ZINC000855284836 655690980 /nfs/dbraw/zinc/69/09/80/655690980.db2.gz BVODVTPUXZIGAI-UHFFFAOYSA-N 1 0 393.285 1.035 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)NC[C@H]2C[C@H]3CC[C@@H](C2)[NH2+]3)cc1Br ZINC000868307701 656150229 /nfs/dbraw/zinc/15/02/29/656150229.db2.gz KJKZNPVLZNOULM-LMKPVCQUSA-N 1 0 391.269 1.906 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)NC[C@H]2CC[N@@H+](C(C)C)C2)s1 ZINC000874243908 656455150 /nfs/dbraw/zinc/45/51/50/656455150.db2.gz XVOLALBWKLBBLB-CQSZACIVSA-N 1 0 385.555 1.601 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N(C)CC2CC[NH+](C)CC2)s1 ZINC000874362960 656465118 /nfs/dbraw/zinc/46/51/18/656465118.db2.gz HZVZPNIJTSVKQD-UHFFFAOYSA-N 1 0 385.555 1.555 20 30 GDEDRO C=C(Cl)C[C@@H]([NH3+])C(=O)N1CCN(C(=O)COc2ccc(Cl)cc2)CC1 ZINC000876607728 656617384 /nfs/dbraw/zinc/61/73/84/656617384.db2.gz YIJQEVBMDDBYHB-OAHLLOKOSA-N 1 0 386.279 1.860 20 30 GDEDRO C=C(Cl)C[C@H]([NH3+])C(=O)NCCc1ccc(S(=O)(=O)N(CC)CC)s1 ZINC000876647272 656621777 /nfs/dbraw/zinc/62/17/77/656621777.db2.gz BLAPIGBFABUDGB-ZDUSSCGKSA-N 1 0 393.962 1.907 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2C[C@@H]3CCC[C@@H]([NH3+])[C@@H]3C2)s1 ZINC000876800297 656631560 /nfs/dbraw/zinc/63/15/60/656631560.db2.gz PSXHBULFLRSGKO-NWANDNLSSA-N 1 0 383.539 1.341 20 30 GDEDRO C[C@H]1CN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CC[C@H]1C[NH3+] ZINC000927892970 656851860 /nfs/dbraw/zinc/85/18/60/656851860.db2.gz ULLYREINLMMJSW-QWRGUYRKSA-N 1 0 379.258 1.703 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)CCNS(=O)(=O)c2ccccc2Cl)CC1 ZINC000928658938 656921014 /nfs/dbraw/zinc/92/10/14/656921014.db2.gz YXGBBMWPZZRTFB-UHFFFAOYSA-N 1 0 383.901 1.222 20 30 GDEDRO NC(=O)NC(=O)CC[N@@H+]1C[C@H]2[C@@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F ZINC000932941749 657231991 /nfs/dbraw/zinc/23/19/91/657231991.db2.gz ANDXRGVYGLBAOA-OLQVQODUSA-N 1 0 383.239 1.674 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N[C@]23CCC[C@H]2C[NH2+]C3)cc1Br ZINC000906782403 659587221 /nfs/dbraw/zinc/58/72/21/659587221.db2.gz MHFSJACFSMEGAE-ZBEGNZNMSA-N 1 0 377.242 1.518 20 30 GDEDRO CCN(CC)S(=O)(=O)c1cc(C(=O)NCC#CC[NH+](C)C)ccc1Cl ZINC000913514392 660084750 /nfs/dbraw/zinc/08/47/50/660084750.db2.gz OKCOAZLOHUAEGP-UHFFFAOYSA-N 1 0 385.917 1.665 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)Cc1csc(NC(=O)Cc2cccs2)n1 ZINC000913517071 660084980 /nfs/dbraw/zinc/08/49/80/660084980.db2.gz RBGIYOVUMJYJSL-UHFFFAOYSA-N 1 0 376.507 1.610 20 30 GDEDRO N#Cc1cc(CS(=O)(=O)NC2CC[NH+]([C@@H]3CCCC[C@H]3O)CC2)cs1 ZINC000914263053 660133715 /nfs/dbraw/zinc/13/37/15/660133715.db2.gz JPOGPPDOOZFTDF-IAGOWNOFSA-N 1 0 383.539 1.807 20 30 GDEDRO COc1cc(C(F)(F)N2CC(=O)NC3(CC[NH2+]CC3)C2)c(C#N)c(Cl)n1 ZINC001164389549 718809267 /nfs/dbraw/zinc/80/92/67/718809267.db2.gz KPPNZTMXJSIAGK-UHFFFAOYSA-N 1 0 385.802 1.219 20 30 GDEDRO N#Cc1c(Cl)nccc1C(F)(F)N1Cc2ncnn2C2(CC[NH2+]CC2)C1 ZINC001164415287 718884802 /nfs/dbraw/zinc/88/48/02/718884802.db2.gz FHLZIIHUUGXJAK-UHFFFAOYSA-N 1 0 379.802 1.842 20 30 GDEDRO Cc1nc(N2CCc3c(nnn3C)[C@@H]2COCC[NH+]2CCCC2)ccc1C#N ZINC001164715661 720188996 /nfs/dbraw/zinc/18/89/96/720188996.db2.gz MABYWPHDLQAVRK-SFHVURJKSA-N 1 0 381.484 1.606 20 30 GDEDRO C[NH+](C)CCNC(=O)c1noc2c1CN(c1nc3c(cc1C#N)CCCC3)CC2 ZINC001164754178 720962566 /nfs/dbraw/zinc/96/25/66/720962566.db2.gz OFQRUXRPXLJQRN-UHFFFAOYSA-N 1 0 394.479 1.674 20 30 GDEDRO C[NH+](C)CCNC(=O)c1noc2c1CN(c1ncc3c(c1C#N)CCCC3)CC2 ZINC001164753712 720969359 /nfs/dbraw/zinc/96/93/59/720969359.db2.gz IOVWKKHMLRPNBD-UHFFFAOYSA-N 1 0 394.479 1.674 20 30 GDEDRO N#Cc1cc2c(nc1N1CC[N@@H+]3C[C@@H](OCc4cccnc4)C[C@H]3C1)CCOC2 ZINC001164875283 721171853 /nfs/dbraw/zinc/17/18/53/721171853.db2.gz KTDXGVFOHQGTDF-PMACEKPBSA-N 1 0 391.475 1.901 20 30 GDEDRO CN(C)C(=O)C[N@@H+]1CCOCC2(CCN(c3nccc(Cl)c3C#N)CC2)C1 ZINC001164870367 721267035 /nfs/dbraw/zinc/26/70/35/721267035.db2.gz XBHBHGGBONUQKS-UHFFFAOYSA-N 1 0 391.903 1.614 20 30 GDEDRO Cc1cc(C#N)c(N2CCC3(CC2)COCC[N@@H+](CC(=O)N(C)C)C3)nc1C ZINC001164869895 721269745 /nfs/dbraw/zinc/26/97/45/721269745.db2.gz SLSWDGFDEBZPRR-UHFFFAOYSA-N 1 0 385.512 1.577 20 30 GDEDRO CN(C)C(=O)C[N@@H+]1CCOCC2(CCN(c3ncc(Cl)cc3C#N)CC2)C1 ZINC001164875536 721280727 /nfs/dbraw/zinc/28/07/27/721280727.db2.gz WUYYLEDVRCOTQM-UHFFFAOYSA-N 1 0 391.903 1.614 20 30 GDEDRO CN1CC[NH+](C[C@H]2CCC[C@]3(CCN(c4ncc(Cl)nc4C#N)C3)O2)CC1 ZINC001164892245 721392823 /nfs/dbraw/zinc/39/28/23/721392823.db2.gz SJOGYKXRZLPLEK-DNVCBOLYSA-N 1 0 390.919 1.767 20 30 GDEDRO C[NH+]1CCN(Cc2cn3c(n2)CN(c2ncc(CC#N)cc2Cl)CC3)CC1 ZINC001164794569 721521655 /nfs/dbraw/zinc/52/16/55/721521655.db2.gz FYCQHGVFNJCSHC-UHFFFAOYSA-N 1 0 385.903 1.765 20 30 GDEDRO N#Cc1cc([N+](=O)[O-])cnc1N1CC[C@H]2C[N@H+](Cc3cccnc3)CCO[C@H]2C1 ZINC001164983128 722111802 /nfs/dbraw/zinc/11/18/02/722111802.db2.gz YJMGOEMNEUIXFD-LPHOPBHVSA-N 1 0 394.435 1.984 20 30 GDEDRO N#Cc1ccc([N+](=O)[O-])c(N2CC[C@@H]3C[N@H+](Cc4cccnc4)CCO[C@H]3C2)n1 ZINC001164982149 722116638 /nfs/dbraw/zinc/11/66/38/722116638.db2.gz WCGSPECUSVUBID-APWZRJJASA-N 1 0 394.435 1.984 20 30 GDEDRO COc1ccc(C#N)cc1C[NH2+][C@H]1CCN(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1 ZINC001571309846 946454518 /nfs/dbraw/zinc/45/45/18/946454518.db2.gz MQAOMZHVQCQUEQ-HNNXBMFYSA-N 1 0 392.423 1.079 20 30 GDEDRO C#CCC[NH2+][C@@H]1CN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)C[C@H]1c1ccccc1 ZINC001573283784 946725645 /nfs/dbraw/zinc/72/56/45/946725645.db2.gz YCTBTELLJUUCSO-MAUKXSAKSA-N 1 0 375.436 1.416 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)NC[C@H](C)Nc2cccc(F)c2-c2nn[nH]n2)CC1 ZINC001573284046 946734986 /nfs/dbraw/zinc/73/49/86/946734986.db2.gz ZRBOKHVVSCVMQG-ZDUSSCGKSA-N 1 0 385.447 1.268 20 30 GDEDRO C#CCC1(C(=O)N[C@H](C)CCNc2cc[nH+]cc2-c2nn[nH]n2)CCCCC1 ZINC001573285138 946767204 /nfs/dbraw/zinc/76/72/04/946767204.db2.gz SLDXDNBWSFWZDI-OAHLLOKOSA-N 1 0 381.484 1.964 20 30 GDEDRO C#CCO[C@@H](C)C(=O)N1CCC[C@@H]([NH2+]Cc2ccc(-c3nn[nH]n3)c(F)c2)C1 ZINC001573285564 946782862 /nfs/dbraw/zinc/78/28/62/946782862.db2.gz IYAWATSUDNPWKI-DZGCQCFKSA-N 1 0 386.431 1.125 20 30 GDEDRO C#CCOCCC(=O)N1C[C@@H]([NH2+]Cc2ccccc2-c2nn[nH]n2)C(C)(C)C1 ZINC001573286648 946813620 /nfs/dbraw/zinc/81/36/20/946813620.db2.gz GXKZGUXHQXFUNT-QGZVFWFLSA-N 1 0 382.468 1.233 20 30 GDEDRO C#Cc1ccc(C(=O)NC2CC(C[NH2+]Cc3cccc(-c4nn[nH]n4)c3)C2)nc1 ZINC001573286789 946817174 /nfs/dbraw/zinc/81/71/74/946817174.db2.gz BDJRRSCRYGLVII-UHFFFAOYSA-N 1 0 387.447 1.541 20 30 GDEDRO C#Cc1ccc(C(=O)N2C[C@@H](C)[C@H]([NH2+]Cc3cccc(-c4nn[nH]n4)c3)C2)cn1 ZINC001573288207 946862577 /nfs/dbraw/zinc/86/25/77/946862577.db2.gz PUFQYAGPFVNNHQ-AUUYWEPGSA-N 1 0 387.447 1.493 20 30 GDEDRO C=C(Br)C[NH2+][C@H]1C[C@H](C)N(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1 ZINC001573292277 946931656 /nfs/dbraw/zinc/93/16/56/946931656.db2.gz RNMUPBZDTJVIRZ-ONGXEEELSA-N 1 0 380.250 1.296 20 30 GDEDRO C[C@@H](C#N)C(=O)N(CCNc1cc[nH+]cc1-c1nn[nH]n1)CCc1ccccc1 ZINC001573560316 946949367 /nfs/dbraw/zinc/94/93/67/946949367.db2.gz BBMLSZIMYMDJSU-HNNXBMFYSA-N 1 0 390.451 1.326 20 30 GDEDRO C=C(C)CCC(=O)NCC[NH+]1CCC(Nc2ncccc2-c2nn[nH]n2)CC1 ZINC001573293819 946970093 /nfs/dbraw/zinc/97/00/93/946970093.db2.gz KLIPCKFQHBBJDB-UHFFFAOYSA-N 1 0 384.488 1.611 20 30 GDEDRO C=C1CCC(C(=O)NC[C@H](CO)[NH2+]Cc2ccc(-c3nn[nH]n3)s2)CC1 ZINC001573295594 947021816 /nfs/dbraw/zinc/02/18/16/947021816.db2.gz GKMPUANJMMAOEK-CYBMUJFWSA-N 1 0 376.486 1.241 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC[C@@H]2[C@H]1CC[N@@H+]2Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001573567218 947037313 /nfs/dbraw/zinc/03/73/13/947037313.db2.gz KGUBODATDHDPLK-CSMYWGQOSA-N 1 0 383.431 1.731 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@@H]1CC[N@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)CC1(C)C ZINC001573574015 947128251 /nfs/dbraw/zinc/12/82/51/947128251.db2.gz QGVPMCULUCRDGP-MLGOLLRUSA-N 1 0 385.447 1.882 20 30 GDEDRO C[C@@H](C#N)C(=O)NCC1(C)CC[NH+](Cc2cc(F)ccc2-c2nn[nH]n2)CC1 ZINC001573577598 947170116 /nfs/dbraw/zinc/17/01/16/947170116.db2.gz RJANTRZHRWVJSD-ZDUSSCGKSA-N 1 0 385.447 1.884 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N[C@@H]1CCCC[C@H]1[NH2+]Cc1ccc(-c2nn[nH]n2)s1 ZINC001573308983 947189106 /nfs/dbraw/zinc/18/91/06/947189106.db2.gz APLYVLOLBDZGCT-HBUWYVDXSA-N 1 0 390.513 1.772 20 30 GDEDRO C=C[C@](C)(O)CC(=O)NC[C@H]([NH2+]Cc1ccc(-c2nn[nH]n2)s1)C1CC1 ZINC001573309515 947202399 /nfs/dbraw/zinc/20/23/99/947202399.db2.gz JRYRNNQRYDZUSL-GUYCJALGSA-N 1 0 376.486 1.240 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N1CCC([NH2+]Cc2cc(-c3nn[nH]n3)ccc2F)CC1 ZINC001573310062 947214915 /nfs/dbraw/zinc/21/49/15/947214915.db2.gz SBDUXYUNWBEULF-LJQANCHMSA-N 1 0 388.447 1.414 20 30 GDEDRO C[C@@H](C#N)C(=O)NC[C@H]1C[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)CCC1(F)F ZINC001573584594 947228149 /nfs/dbraw/zinc/22/81/49/947228149.db2.gz YWLZIBGFFNCDPN-WFASDCNBSA-N 1 0 389.410 1.600 20 30 GDEDRO C[C@H](C#N)C(=O)NCc1ccc(C[NH2+]Cc2cccc(-c3nn[nH]n3)c2)cc1 ZINC001573584907 947237041 /nfs/dbraw/zinc/23/70/41/947237041.db2.gz HJQFPXXEDCYRHC-CQSZACIVSA-N 1 0 375.436 1.932 20 30 GDEDRO C=CCCCC(=O)NC[C@@]1(O)CC[N@H+](Cc2cc(F)ccc2-c2nn[nH]n2)C1 ZINC001573335347 947476688 /nfs/dbraw/zinc/47/66/88/947476688.db2.gz XUEDXXOFMRJUPY-IBGZPJMESA-N 1 0 388.447 1.415 20 30 GDEDRO C=CCCO[C@H](C)C(=O)N1CCC[C@H]([NH2+]Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573336241 947502645 /nfs/dbraw/zinc/50/26/45/947502645.db2.gz LNBUGTBLHHQHJL-KGLIPLIRSA-N 1 0 390.513 1.990 20 30 GDEDRO C=CCCOCC(=O)N1C[C@@H]([NH2+]Cc2ccc(-c3nn[nH]n3)s2)C(C)(C)C1 ZINC001573336681 947508091 /nfs/dbraw/zinc/50/80/91/947508091.db2.gz PXBUPYQGTGNEDK-OAHLLOKOSA-N 1 0 390.513 1.848 20 30 GDEDRO C=CCCO[C@H](C)C(=O)N[C@@H](C)C1C[NH+](Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573337453 947518782 /nfs/dbraw/zinc/51/87/82/947518782.db2.gz XVEDSZMQKICKBY-QWHCGFSZSA-N 1 0 390.513 1.846 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H](C)CCCCNc1cc(C)[nH+]cc1-c1nn[nH]n1 ZINC001573350901 947605428 /nfs/dbraw/zinc/60/54/28/947605428.db2.gz KZHHKDWSKWPCJM-JOQOYGCGSA-N 1 0 399.499 1.670 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)N[C@H](C)CCCCNc1cc(C)[nH+]cc1-c1nn[nH]n1 ZINC001573350904 947606484 /nfs/dbraw/zinc/60/64/84/947606484.db2.gz KZHHKDWSKWPCJM-SIIHOXLZSA-N 1 0 399.499 1.670 20 30 GDEDRO CC(C)C[C@@H](CNc1cc[nH+]cc1-c1nn[nH]n1)NC(=O)c1ccc(C#N)[nH]1 ZINC001574157386 950234507 /nfs/dbraw/zinc/23/45/07/950234507.db2.gz AAVPLEDIWKNQMZ-ZDUSSCGKSA-N 1 0 379.428 1.140 20 30 GDEDRO C[C@H]1[C@H]([NH2+]Cc2ccccc2-c2nn[nH]n2)CCN1C(=O)c1c[nH]c(C#N)c1 ZINC001575908144 950353979 /nfs/dbraw/zinc/35/39/79/950353979.db2.gz AMTRCCVQAIWPLD-YVEFUNNKSA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@H]1CN(C(=O)C#CC2CC2)CC[C@@H]1[NH2+]Cc1ccc(-c2nn[nH]n2)c(F)c1 ZINC001576215111 950690079 /nfs/dbraw/zinc/69/00/79/950690079.db2.gz DEMFNBNHTPLUEZ-UGSOOPFHSA-N 1 0 382.443 1.746 20 30 GDEDRO C[C@@H]1CN(C(=O)C#CC2CC2)C[C@@H]1C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1F ZINC001576220332 950829470 /nfs/dbraw/zinc/82/94/70/950829470.db2.gz XETPHUADJSUUJK-DYVFJYSZSA-N 1 0 382.443 1.603 20 30 GDEDRO C[C@H](C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1F)N(C)C(=O)c1cc(C#N)c[nH]1 ZINC001575090184 951759346 /nfs/dbraw/zinc/75/93/46/951759346.db2.gz KADQFPALPLKIGQ-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@H](CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1)C[NH2+]Cc1ccc(C#N)c(F)c1 ZINC001575101188 951856521 /nfs/dbraw/zinc/85/65/21/951856521.db2.gz ATDDIXYXDAQCIN-LLVKDONJSA-N 1 0 382.403 1.361 20 30 GDEDRO N#Cc1cc(C(=O)N[C@@H]2CCC[N@H+](Cc3ccccc3-c3nn[nH]n3)C2)c[nH]1 ZINC001571120206 952500239 /nfs/dbraw/zinc/50/02/39/952500239.db2.gz KZRAPKQSQNDYKN-OAHLLOKOSA-N 1 0 376.424 1.461 20 30 GDEDRO CN(C(=O)c1cc(C#N)c[nH]1)C1CC([NH2+]Cc2ccccc2-c2nn[nH]n2)C1 ZINC001571120363 952502141 /nfs/dbraw/zinc/50/21/41/952502141.db2.gz LTAJWFWHWLHYHA-UHFFFAOYSA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@@H]1CN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)C[C@@H]1[NH2+]Cc1ccccc1C#N ZINC001571120422 952503711 /nfs/dbraw/zinc/50/37/11/952503711.db2.gz MPNRGHDIRCLQBL-PXAZEXFGSA-N 1 0 376.424 1.317 20 30 GDEDRO Cc1cc(N2C[C@@H](C)[C@H](NC(=O)c3ccc(C#N)[nH]3)C2)c(-c2nn[nH]n2)c[nH+]1 ZINC001571128430 952567414 /nfs/dbraw/zinc/56/74/14/952567414.db2.gz RNYUMIVVCBGJES-MEBBXXQBSA-N 1 0 377.412 1.025 20 30 GDEDRO COc1ccc(C[NH2+]C[C@@H]2CN(C(=O)[C@@H](C)C#N)C[C@H]2C)cc1-c1nn[nH]n1 ZINC001571233367 953192376 /nfs/dbraw/zinc/19/23/76/953192376.db2.gz SZCNKHUOXMXHBI-GZBFAFLISA-N 1 0 383.456 1.219 20 30 GDEDRO N#Cc1cnn2c1[nH]c(C[NH2+][C@H](Cc1ccccc1)[C@H](O)C(F)(F)F)cc2=O ZINC001560100018 1126207432 /nfs/dbraw/zinc/20/74/32/1126207432.db2.gz CKXGXVBBBPURSG-ZBFHGGJFSA-N 1 0 391.353 1.931 20 30 GDEDRO CC[NH+]1CCN([C@H]2CCN(S(=O)(=O)c3ccc(C#N)cc3Cl)C2)CC1 ZINC000183652189 530818472 /nfs/dbraw/zinc/81/84/72/530818472.db2.gz CLHDTSNQNTUHRS-HNNXBMFYSA-N 1 0 382.917 1.612 20 30 GDEDRO CN(CCN(C)S(=O)(=O)c1ccc(C#N)c(Cl)c1)C1CC[NH+](C)CC1 ZINC000097000102 530819215 /nfs/dbraw/zinc/81/92/15/530819215.db2.gz NNLZLNNNRXQKIV-UHFFFAOYSA-N 1 0 384.933 1.858 20 30 GDEDRO COC[C@]1(CNS(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)CCC[NH2+]1 ZINC000262395287 531119079 /nfs/dbraw/zinc/11/90/79/531119079.db2.gz ZDJBWFQHFAQBML-CQSZACIVSA-N 1 0 377.388 1.624 20 30 GDEDRO C[N@H+](CCC(=O)Nc1ccc(C#N)c(Cl)c1)[C@H]1CCN(S(C)(=O)=O)C1 ZINC000292157922 531338113 /nfs/dbraw/zinc/33/81/13/531338113.db2.gz KQLIRCNNXFZYRG-AWEZNQCLSA-N 1 0 384.889 1.506 20 30 GDEDRO CN1CC[N@H+](C)C[C@H]1CNC(=O)COc1cccc(Br)c1C#N ZINC000449853722 531480012 /nfs/dbraw/zinc/48/00/12/531480012.db2.gz HHDVUALCJJVZAW-GFCCVEGCSA-N 1 0 381.274 1.062 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)N1CC[NH2+][C@@H](C)C1 ZINC000415432298 531485343 /nfs/dbraw/zinc/48/53/43/531485343.db2.gz LOCAFVAKPAAVRU-NSHDSACASA-N 1 0 382.258 1.773 20 30 GDEDRO C[C@H]([NH3+])[C@H]1CCCN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C1 ZINC000415450199 531487146 /nfs/dbraw/zinc/48/71/46/531487146.db2.gz RPQSUQCMZVZGOR-QWRGUYRKSA-N 1 0 379.258 1.845 20 30 GDEDRO C[NH+](C)CCN1C[C@H](C(=O)N[C@@H](C#N)c2ccccc2Br)CC1=O ZINC000610429123 531501440 /nfs/dbraw/zinc/50/14/40/531501440.db2.gz VFDVZMJWLKJUEI-DOMZBBRYSA-N 1 0 393.285 1.540 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2CC[C@]3(C2)CCC[NH2+]C3)ccc1Br ZINC000583132182 531565973 /nfs/dbraw/zinc/56/59/73/531565973.db2.gz SFQBNKLCWYDOHS-QGZVFWFLSA-N 1 0 391.269 1.861 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)CC[NH2+]C[C@@H](CO)c2ccccc2Cl)nc1 ZINC000584292078 531613723 /nfs/dbraw/zinc/61/37/23/531613723.db2.gz RXKNWYQHHHZBDY-AWEZNQCLSA-N 1 0 379.869 1.746 20 30 GDEDRO CC[NH+](CC)CC(=O)N1CCN(c2ncc(Br)cc2C#N)CC1 ZINC000297163289 531763947 /nfs/dbraw/zinc/76/39/47/531763947.db2.gz PAXIUCDNRANQIX-UHFFFAOYSA-N 1 0 380.290 1.706 20 30 GDEDRO N#Cc1cc(Br)ccc1CC(=O)NCCC[NH+]1CCC(O)CC1 ZINC000593478747 531837242 /nfs/dbraw/zinc/83/72/42/531837242.db2.gz GHYCCHGIQZFHMG-UHFFFAOYSA-N 1 0 380.286 1.826 20 30 GDEDRO N#Cc1sccc1S(=O)(=O)NC[C@@]1(O)CC[N@H+](Cc2ccccc2)C1 ZINC000593551034 531842702 /nfs/dbraw/zinc/84/27/02/531842702.db2.gz QVSXRIVRMYZQRA-KRWDZBQOSA-N 1 0 377.491 1.535 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)N[C@H]2C[NH2+]CCC2(F)F)cc1Br ZINC000564967269 531871306 /nfs/dbraw/zinc/87/13/06/531871306.db2.gz UTEDEUUFWGATPV-NSHDSACASA-N 1 0 380.214 1.596 20 30 GDEDRO C[NH+](C)C[C@]1(O)CCCN(C(=O)COc2cccc(Br)c2C#N)C1 ZINC000597586412 531948914 /nfs/dbraw/zinc/94/89/14/531948914.db2.gz LWUILBQKTQTIAU-QGZVFWFLSA-N 1 0 396.285 1.615 20 30 GDEDRO CC[N@@H+]1CCC[C@@H]1CNC(=O)C(=O)Nc1ccc(C#N)c(Br)c1 ZINC000287484307 532217879 /nfs/dbraw/zinc/21/78/79/532217879.db2.gz FQIMJPDBUAQXCG-CYBMUJFWSA-N 1 0 379.258 1.860 20 30 GDEDRO C=CCn1c2nnc(SCC(=O)NCC[NH+](C)C)n2c2ccccc2c1=O ZINC000192518981 209121615 /nfs/dbraw/zinc/12/16/15/209121615.db2.gz LAAVZELYOOUHBC-UHFFFAOYSA-N 1 0 386.481 1.000 20 30 GDEDRO N#Cc1c[nH]c(C(=O)N2CCC[N@H+](Cc3ccc(-c4nn[nH]n4)cc3)CC2)c1 ZINC000822819584 606249912 /nfs/dbraw/zinc/24/99/12/606249912.db2.gz XCMJWBGVCIJKEY-UHFFFAOYSA-N 1 0 376.424 1.415 20 30 GDEDRO Cn1cc(C#N)cc1C(=O)N(CC[NH+](C)C)Cc1cccc(-c2nn[nH]n2)c1 ZINC000821586221 606253105 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CNS(=O)(=O)c1ccc(C[NH2+]C[C@H](O)COc2ccc(C#N)cc2)s1 ZINC000567679967 650914781 /nfs/dbraw/zinc/91/47/81/650914781.db2.gz LDGOGYKRBDGXLY-ZDUSSCGKSA-N 1 0 381.479 1.057 20 30 GDEDRO C[NH+]=C(NCC(=O)NC(C)C)N[C@@H]1CCN(c2ccccc2Br)C1 ZINC000177600932 644919104 /nfs/dbraw/zinc/91/91/04/644919104.db2.gz BWIADQUUOKHCHB-CYBMUJFWSA-N 1 0 396.333 1.717 20 30 GDEDRO O=S1(=O)CC[C@@H](CNC(=[NH+]C2CC2)N2CCSC3(CCOCC3)C2)C1 ZINC000262334313 645127401 /nfs/dbraw/zinc/12/74/01/645127401.db2.gz BMGDYJTXDJHEIB-AWEZNQCLSA-N 1 0 387.571 1.127 20 30 GDEDRO CC(C)[NH+]=C(NC[C@H]1CCS(=O)(=O)C1)N1CCSC2(CCOCC2)C1 ZINC000262410713 645130214 /nfs/dbraw/zinc/13/02/14/645130214.db2.gz PHNBCZRPTRZEAV-OAHLLOKOSA-N 1 0 389.587 1.373 20 30 GDEDRO Cc1cc(Cl)ccc1S(=O)(=O)NCCNC(=[NH2+])N1CCSCC1 ZINC000262679352 645135778 /nfs/dbraw/zinc/13/57/78/645135778.db2.gz VKQWVVFPAFIEPT-UHFFFAOYSA-N 1 0 376.935 1.290 20 30 GDEDRO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)NC1C[C@H](C)C[C@H](C)C1 ZINC000330363237 645354107 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N#Cc1ccc(N2CCC[C@@H](C(=O)N3CC[NH2+]CC3)C2)c(Br)c1 ZINC000583312437 652034338 /nfs/dbraw/zinc/03/43/38/652034338.db2.gz CHXRFNVANYHTQN-CQSZACIVSA-N 1 0 377.286 1.969 20 30 GDEDRO CCN(C(=O)C(=O)Nc1ccc(Br)c(C#N)c1)[C@@H]1CC[N@H+](C)C1 ZINC000595110640 652393046 /nfs/dbraw/zinc/39/30/46/652393046.db2.gz OQJLKPKBNJSSEB-CYBMUJFWSA-N 1 0 379.258 1.812 20 30 GDEDRO N#Cc1c(Br)cccc1OCC(=O)NC[C@@H]1C[N@@H+]2CCN1CCC2 ZINC000597627475 652455153 /nfs/dbraw/zinc/45/51/53/652455153.db2.gz UVDJGZKWUHJJSP-CYBMUJFWSA-N 1 0 393.285 1.206 20 30 GDEDRO C[NH+](C)CCCNC(=S)NN=Cc1cc2c(cc1Br)OCO2 ZINC000731928005 654453616 /nfs/dbraw/zinc/45/36/16/654453616.db2.gz ABEYFMKJJZNQTN-UHFFFAOYSA-N 1 0 387.303 1.928 20 30 GDEDRO C[NH+](C)CCCNC(=S)NN=C1C(=O)Nc2cc(Br)ccc21 ZINC000731928913 654453989 /nfs/dbraw/zinc/45/39/89/654453989.db2.gz QTOFEOOWZABIII-UHFFFAOYSA-N 1 0 384.303 1.521 20 30 GDEDRO C=CC[C@@H](CO)C[NH2+][C@H](C)c1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1 ZINC000775421828 654666364 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GDEDRO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)[C@H](c1ccc(Br)cc1)N1CCCC1 ZINC000834500898 655070989 /nfs/dbraw/zinc/07/09/89/655070989.db2.gz XRRORUKNYJHDEF-BMFZPTHFSA-N 1 0 377.286 1.814 20 30 GDEDRO CC(C)(C)NS(=O)(=O)c1cc(C(=O)N[C@H]2C[NH2+]C[C@@H]2C#N)ccc1Cl ZINC000834516792 655071436 /nfs/dbraw/zinc/07/14/36/655071436.db2.gz MBWOVVCQZDVXBX-AAEUAGOBSA-N 1 0 384.889 1.258 20 30 GDEDRO CC(C)(C)NS(=O)(=O)c1cc(C(=O)N[C@@H]2C[NH2+]C[C@@H]2C#N)ccc1Cl ZINC000834516794 655071506 /nfs/dbraw/zinc/07/15/06/655071506.db2.gz MBWOVVCQZDVXBX-WCQYABFASA-N 1 0 384.889 1.258 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)N[C@H]1CC[N@@H+]([C@@H](C)c2ccccc2)C1 ZINC000793931421 655127549 /nfs/dbraw/zinc/12/75/49/655127549.db2.gz OVRWYNMLAKLQBK-ZFWWWQNUSA-N 1 0 380.286 1.963 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)NCc1cc(Br)c2c(c1)OCCO2 ZINC000836255792 655137102 /nfs/dbraw/zinc/13/71/02/655137102.db2.gz DNHLATCZQSQPGU-UHFFFAOYSA-N 1 0 396.285 1.975 20 30 GDEDRO C#CCC[NH+]1CCC(NS(=O)(=O)c2cc(Cl)ccc2C(=O)OC)CC1 ZINC000840951757 655305880 /nfs/dbraw/zinc/30/58/80/655305880.db2.gz JKDAKSXPQWUBJL-UHFFFAOYSA-N 1 0 384.885 1.893 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@@H]1NC(=O)Nc1ccnn1Cc1cccc(Br)c1 ZINC000841199768 655313566 /nfs/dbraw/zinc/31/35/66/655313566.db2.gz ZNNJKJPZHAMJQO-JSGCOSHPSA-N 1 0 389.257 1.927 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)Nc1ccnn1Cc1ccc(Br)cc1 ZINC000841200022 655313732 /nfs/dbraw/zinc/31/37/32/655313732.db2.gz YKMXGVNDAZOYRV-OCCSQVGLSA-N 1 0 389.257 1.927 20 30 GDEDRO COC(=O)c1cc(NC(=O)N[C@@H]2C[NH2+]C[C@H]2C#N)cc(Br)c1F ZINC000841215583 655314738 /nfs/dbraw/zinc/31/47/38/655314738.db2.gz PHUUBVNNWFPLIQ-RDDDGLTNSA-N 1 0 385.193 1.608 20 30 GDEDRO COC(=O)c1c(C)c(NC(=O)N[C@H]2C[NH2+]C[C@@H]2C#N)ccc1Br ZINC000841216414 655314928 /nfs/dbraw/zinc/31/49/28/655314928.db2.gz JZERLLZSEUQUDK-CABZTGNLSA-N 1 0 381.230 1.777 20 30 GDEDRO COC(=O)c1cc(Br)c(OC)cc1NC(=O)N[C@@H]1C[NH2+]C[C@H]1C#N ZINC000841241665 655316725 /nfs/dbraw/zinc/31/67/25/655316725.db2.gz REJSFSRVOGPUMZ-PRHODGIISA-N 1 0 397.229 1.477 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@H]1NC(=O)c1sccc1S(=O)(=O)NCc1cccs1 ZINC000843462607 655395557 /nfs/dbraw/zinc/39/55/57/655395557.db2.gz RNXOMIIFQZGFAL-CMPLNLGQSA-N 1 0 396.519 1.129 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)CNS(=O)(=O)c1c(Cl)cccc1Cl ZINC000843897480 655402830 /nfs/dbraw/zinc/40/28/30/655402830.db2.gz YJGAYTOGXQQSFE-UHFFFAOYSA-N 1 0 392.308 1.343 20 30 GDEDRO C#CCNC(=O)CC[N@@H+]1C[C@@H](c2ccc(Br)cc2)[C@H](C(=O)OC)C1 ZINC000823491807 655464036 /nfs/dbraw/zinc/46/40/36/655464036.db2.gz ASMHKWMNMHMDQE-JKSUJKDBSA-N 1 0 393.281 1.777 20 30 GDEDRO N#Cc1c(Br)cccc1OCC(=O)NC[C@@H]1C[N@@H+]2CCC[C@H]2CO1 ZINC000825516756 655490393 /nfs/dbraw/zinc/49/03/93/655490393.db2.gz AKFKIEOQSXPDTP-QWHCGFSZSA-N 1 0 394.269 1.679 20 30 GDEDRO C#CC(C)(C)N(C)S(=O)(=O)CCCCS(=O)(=O)Nc1cc[nH+]c(C)c1 ZINC000848969149 655515702 /nfs/dbraw/zinc/51/57/02/655515702.db2.gz AGHXIKUAWBZGNE-UHFFFAOYSA-N 1 0 387.527 1.007 20 30 GDEDRO C[NH+]=C(NCCN1CCOCC1)NC[C@@H](C)Oc1cccc(Br)c1 ZINC000849087795 655517299 /nfs/dbraw/zinc/51/72/99/655517299.db2.gz OICUXKUCRJVQMJ-CQSZACIVSA-N 1 0 399.333 1.714 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)NC2CC[NH+](C3CC3)CC2)s1 ZINC000873886957 656425959 /nfs/dbraw/zinc/42/59/59/656425959.db2.gz VHNRSKXBLVXBKX-UHFFFAOYSA-N 1 0 383.539 1.498 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@@H]2CC[N@@H+]3CCCC[C@H]23)s1 ZINC000874050505 656439201 /nfs/dbraw/zinc/43/92/01/656439201.db2.gz RIOPWWKANITCDK-HUUCEWRRSA-N 1 0 383.539 1.498 20 30 GDEDRO C=CCN1C(=S)N=NC1c1sc(NC(=O)[C@@]2(C)C[NH2+]CCO2)nc1C ZINC000876574690 656615233 /nfs/dbraw/zinc/61/52/33/656615233.db2.gz IUULUGZYKYCBTE-OAHLLOKOSA-N 1 0 380.499 1.502 20 30 GDEDRO C=C(Cl)C[C@@H]([NH3+])C(=O)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000876602565 656616742 /nfs/dbraw/zinc/61/67/42/656616742.db2.gz BQSGYYMSZXPPNM-OAHLLOKOSA-N 1 0 389.880 1.565 20 30 GDEDRO C=C(Cl)C[C@@H]([NH3+])C(=O)NCc1ccc(N2CCCS2(=O)=O)c(F)c1 ZINC000876906572 656638655 /nfs/dbraw/zinc/63/86/55/656638655.db2.gz CATNTOIXFNFYLL-CYBMUJFWSA-N 1 0 375.853 1.452 20 30 GDEDRO C#CCN(C(=O)NCC1(n2cc(Br)cn2)CC1)C1CC[NH+](C)CC1 ZINC000927119622 656796157 /nfs/dbraw/zinc/79/61/57/656796157.db2.gz MAAUIKCUBQIODM-UHFFFAOYSA-N 1 0 394.317 1.874 20 30 GDEDRO C[C@@H]1CN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CC[C@@H]1C[NH3+] ZINC000927892957 656851707 /nfs/dbraw/zinc/85/17/07/656851707.db2.gz ULLYREINLMMJSW-GHMZBOCLSA-N 1 0 379.258 1.703 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)CN(C)C(=O)c2ccc(Br)o2)CC1 ZINC000928656915 656920444 /nfs/dbraw/zinc/92/04/44/656920444.db2.gz FXFYJJKBBDCREC-UHFFFAOYSA-N 1 0 382.258 1.328 20 30 GDEDRO N#CC1(C[C@H](O)C[NH2+][C@@H](CO)c2ccccc2I)CC1 ZINC000934826224 657379419 /nfs/dbraw/zinc/37/94/19/657379419.db2.gz KUYRAMQDITUKBK-FZMZJTMJSA-N 1 0 386.233 1.969 20 30 GDEDRO C[NH+]1CCC(C#N)(NC(=O)[C@@H]2Cc3ccc(Br)cc3C(=O)O2)CC1 ZINC000889742324 658025910 /nfs/dbraw/zinc/02/59/10/658025910.db2.gz QRCAVZGRIKZIKF-AWEZNQCLSA-N 1 0 392.253 1.635 20 30 GDEDRO C=CCNc1ncc(C(=O)N(CCC[NH+](C)C)[C@H]2CCS(=O)(=O)C2)s1 ZINC000900980783 659176469 /nfs/dbraw/zinc/17/64/69/659176469.db2.gz PPVYRKBTUPAJGO-ZDUSSCGKSA-N 1 0 386.543 1.322 20 30 GDEDRO CC[NH+]1CCC(NC(=O)CON=C(N)c2cc(Br)cs2)CC1 ZINC000902219259 659248149 /nfs/dbraw/zinc/24/81/49/659248149.db2.gz QTLRSYLMQRGQMM-UHFFFAOYSA-N 1 0 389.319 1.748 20 30 GDEDRO C[N@@H+]1C[C@@H]2CN(S(=O)(=O)c3ccc(C#N)c(Br)c3)C[C@]2(C)C1 ZINC000907563218 659784531 /nfs/dbraw/zinc/78/45/31/659784531.db2.gz BWHJJKWXOAIZJX-DOMZBBRYSA-N 1 0 384.299 1.893 20 30 GDEDRO C=CCN1C(=S)N=NC1c1sc(NC(=O)[C@@H]2[C@@H]3CC[NH2+]C[C@@H]32)nc1C ZINC000912214382 660029663 /nfs/dbraw/zinc/02/96/63/660029663.db2.gz LFXUBKIHZKFQDT-OUAUKWLOSA-N 1 0 376.511 1.979 20 30 GDEDRO CC(=O)N[C@@H](CC(=O)NCC#CC[NH+](C)C)c1ccc(Br)cc1 ZINC000913516056 660084610 /nfs/dbraw/zinc/08/46/10/660084610.db2.gz YWLXDIPHFBMEOU-INIZCTEOSA-N 1 0 380.286 1.698 20 30 GDEDRO N#Cc1cnc(N2CC[C@@H]3[C@H](C[C@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)c(C#N)c1 ZINC001164744987 720820231 /nfs/dbraw/zinc/82/02/31/720820231.db2.gz VTVAREWTGHTBGP-VAMGGRTRSA-N 1 0 388.479 1.796 20 30 GDEDRO COc1nc(N2CC[N@@H+]3C[C@@H](OCc4cccnc4)C[C@@H]3C2)c(F)cc1C#N ZINC001164877670 721135080 /nfs/dbraw/zinc/13/50/80/721135080.db2.gz PPURRWIEDWIIAN-SJORKVTESA-N 1 0 383.427 1.976 20 30 GDEDRO CN(C)C(=O)C[N@@H+]1CCOCC2(CCN(c3ncc(C#N)cc3F)CC2)C1 ZINC001164875388 721280872 /nfs/dbraw/zinc/28/08/72/721280872.db2.gz VZBFZMPWLGQEAJ-UHFFFAOYSA-N 1 0 375.448 1.099 20 30 GDEDRO N#Cc1c[nH]c2ncnc(N3CC[C@@H]4C[N@H+](Cc5cccnc5)CCO[C@@H]4C3)c12 ZINC001164979201 722099889 /nfs/dbraw/zinc/09/98/89/722099889.db2.gz HJCBSETXNVNABQ-SJLPKXTDSA-N 1 0 389.463 1.952 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC(C[N@H+](C)Cc2ccc(-c3nn[nH]n3)cc2F)CC1 ZINC001571260551 945418752 /nfs/dbraw/zinc/41/87/52/945418752.db2.gz WLCXJTZLQAXROO-ZDUSSCGKSA-N 1 0 385.447 1.836 20 30 GDEDRO N#Cc1ccc(C(=O)N[C@H]2CCC[C@@H]2C[NH2+]Cc2cccc(-c3nn[nH]n3)c2)[nH]1 ZINC001571298591 946222767 /nfs/dbraw/zinc/22/27/67/946222767.db2.gz HGQUVUOREXIMTJ-WBVHZDCISA-N 1 0 390.451 1.755 20 30 GDEDRO N#Cc1cccc(C[N@H+]2CCC[C@@H](CNC(=O)c3c[nH]c(-c4nn[nH]n4)c3)C2)c1 ZINC001571299154 946240939 /nfs/dbraw/zinc/24/09/39/946240939.db2.gz OOHVRJVEBOXVOV-INIZCTEOSA-N 1 0 390.451 1.708 20 30 GDEDRO C#CCC[N@@H+]1CCc2ccccc2[C@@H]1CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001573283382 946712450 /nfs/dbraw/zinc/71/24/50/946712450.db2.gz SGZOSJMIWMFNGN-SFHVURJKSA-N 1 0 375.436 1.547 20 30 GDEDRO C#CCCCC(=O)N1CCC[C@]2(CCN(c3cc[nH+]cc3-c3nn[nH]n3)C2)C1 ZINC001573284697 946755118 /nfs/dbraw/zinc/75/51/18/946755118.db2.gz JMFJDBSRVSWRCN-HXUWFJFHSA-N 1 0 379.468 1.884 20 30 GDEDRO C#CCCCC(=O)N1C[C@@H](C[NH2+]Cc2cc(F)ccc2-c2nn[nH]n2)[C@H](C)C1 ZINC001573285006 946764281 /nfs/dbraw/zinc/76/42/81/946764281.db2.gz PYTAEFQPPWXDBZ-GDBMZVCRSA-N 1 0 384.459 1.993 20 30 GDEDRO C#Cc1ccc(C(=O)N[C@H]2CC[C@@H](CNc3cc[nH+]cc3-c3nn[nH]n3)C2)nc1 ZINC001573287215 946831718 /nfs/dbraw/zinc/83/17/18/946831718.db2.gz GTIYYXDTDVBAAS-CABCVRRESA-N 1 0 388.435 1.071 20 30 GDEDRO C#CCOCCC(=O)NCC[C@H]1CC[N@H+](Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573287444 946838013 /nfs/dbraw/zinc/83/80/13/946838013.db2.gz CAOBAJIGOVDWEO-AWEZNQCLSA-N 1 0 388.497 1.296 20 30 GDEDRO C#Cc1ccc(C(=O)N(C)C[C@@H](C)[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)cn1 ZINC001573287967 946853863 /nfs/dbraw/zinc/85/38/63/946853863.db2.gz GZVKPUYWQJSHMZ-CQSZACIVSA-N 1 0 375.436 1.493 20 30 GDEDRO C#Cc1ccc(C(=O)N[C@@H](C)CCC[NH2+]Cc2ccccc2-c2nn[nH]n2)nc1 ZINC001573288951 946880656 /nfs/dbraw/zinc/88/06/56/946880656.db2.gz VUGQWMWFKKIWRF-HNNXBMFYSA-N 1 0 389.463 1.931 20 30 GDEDRO C#Cc1ccc(C(=O)N[C@H](C)CC[NH2+]Cc2ccccc2-c2nn[nH]n2)nc1 ZINC001573289441 946886467 /nfs/dbraw/zinc/88/64/67/946886467.db2.gz YZXFNYNCTRILOW-CQSZACIVSA-N 1 0 375.436 1.541 20 30 GDEDRO C#Cc1ccccc1CC(=O)N1CC[C@@H]([NH2+]Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573290493 946906003 /nfs/dbraw/zinc/90/60/03/946906003.db2.gz KPNXNURUNVJKTC-MRXNPFEDSA-N 1 0 392.488 1.843 20 30 GDEDRO C=C(Br)C[NH2+][C@H]1CCN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)[C@@H]1C ZINC001573293211 946950744 /nfs/dbraw/zinc/95/07/44/946950744.db2.gz OUQKQYGYNKMZAH-ZJUUUORDSA-N 1 0 380.250 1.296 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC(C[N@H+](C)Cc2cc(F)ccc2-c2nn[nH]n2)CC1 ZINC001573563725 946984890 /nfs/dbraw/zinc/98/48/90/946984890.db2.gz CKXDQRXWDFXUAO-ZDUSSCGKSA-N 1 0 385.447 1.836 20 30 GDEDRO C=C(Cl)C[NH2+][C@@H]1CCC[C@@H]2CN(C(=O)c3c[nH]c(-c4nn[nH]n4)c3)C[C@@H]21 ZINC001573295211 947011795 /nfs/dbraw/zinc/01/17/95/947011795.db2.gz MOYIXLJQLKMGIX-KWCYVHTRSA-N 1 0 375.864 1.778 20 30 GDEDRO C=C(Cl)C[N@@H+]1CC[C@]2(C1)CCCN(C(=O)c1ccc(-c3nn[nH]n3)[nH]1)C2 ZINC001573296051 947038209 /nfs/dbraw/zinc/03/82/09/947038209.db2.gz YJOKVKWFPPFYSL-KRWDZBQOSA-N 1 0 375.864 1.875 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC[C@H]2[C@H]1CC[N@@H+]2Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001573567221 947038363 /nfs/dbraw/zinc/03/83/63/947038363.db2.gz KGUBODATDHDPLK-OAUYIBNBSA-N 1 0 383.431 1.731 20 30 GDEDRO C[C@@H](C#N)C(=O)N1C[C@H]2C[N@H+](Cc3ccc(-c4nn[nH]n4)cc3F)C[C@@]2(C)C1 ZINC001573569678 947077149 /nfs/dbraw/zinc/07/71/49/947077149.db2.gz DPYRNPYGLHQRMN-HGQUKEQDSA-N 1 0 383.431 1.446 20 30 GDEDRO C=C(C)[C@H](CC(=O)N[C@@H]1[C@H]2CN(c3cc[nH+]cc3-c3nn[nH]n3)C[C@H]21)OCC ZINC001573298787 947081731 /nfs/dbraw/zinc/08/17/31/947081731.db2.gz GRWFRMXIKIYTOK-JSSFPYSZSA-N 1 0 383.456 1.184 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@@]12CCC[C@@H]1[N@H+](Cc1ccc(-c3nn[nH]n3)c(F)c1)CC2 ZINC001573573912 947126157 /nfs/dbraw/zinc/12/61/57/947126157.db2.gz PPHDFSRQDZBEME-RNRVQEDPSA-N 1 0 383.431 1.779 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@@H]1CC[N@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)CC1(C)C ZINC001573575345 947137556 /nfs/dbraw/zinc/13/75/56/947137556.db2.gz XLJFNCFEOIMAAP-MLGOLLRUSA-N 1 0 385.447 1.882 20 30 GDEDRO C=CC(C)(C)C(=O)N[C@@H]1[C@H]2C[N@@H+](Cc3cc(-c4nn[nH]n4)ccc3OC)C[C@H]21 ZINC001573304591 947139810 /nfs/dbraw/zinc/13/98/10/947139810.db2.gz CQDLKABIVBUYEX-QLPKVWCKSA-N 1 0 382.468 1.634 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N1CC[C@H](C[N@@H+](C)Cc2ccccc2-c2nn[nH]n2)C1 ZINC001573309132 947191784 /nfs/dbraw/zinc/19/17/84/947191784.db2.gz CXGDNYQTMAYBIH-QRWLVFNGSA-N 1 0 384.484 1.474 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N1CC[C@H](CN(C)c2cc(C)[nH+]cc2-c2nn[nH]n2)C1 ZINC001573310017 947215438 /nfs/dbraw/zinc/21/54/38/947215438.db2.gz QXHYYGABBMTNRO-KUHUBIRLSA-N 1 0 385.472 1.182 20 30 GDEDRO C[C@@H](C#N)C(=O)NCCC1CC[NH+](Cc2cc(F)ccc2-c2nn[nH]n2)CC1 ZINC001573584454 947220735 /nfs/dbraw/zinc/22/07/35/947220735.db2.gz WDMORDVNXQTCAR-ZDUSSCGKSA-N 1 0 385.447 1.884 20 30 GDEDRO C[C@@H](C#N)C(=O)N[C@@H](C)C1CC[NH+](Cc2ccc(F)c(-c3nn[nH]n3)c2)CC1 ZINC001573585798 947266941 /nfs/dbraw/zinc/26/69/41/947266941.db2.gz WRTJHVIKPXVLNC-STQMWFEESA-N 1 0 385.447 1.882 20 30 GDEDRO C[C@@H](C#N)C(=O)N[C@]12CCC[C@H]1C[N@H+](Cc1cc(-c3nn[nH]n3)ccc1F)C2 ZINC001573587268 947302863 /nfs/dbraw/zinc/30/28/63/947302863.db2.gz YWSZKXVKDIANHC-ODYMNIRHSA-N 1 0 383.431 1.636 20 30 GDEDRO C=CCCO[C@@H](C)C(=O)N1CCC([NH2+]Cc2cccc(-c3nn[nH]n3)c2)CC1 ZINC001573337088 947514382 /nfs/dbraw/zinc/51/43/82/947514382.db2.gz UDGZYLUKZIABCK-HNNXBMFYSA-N 1 0 384.484 1.929 20 30 GDEDRO C=CCOCC(=O)N[C@@H]1CC[C@H]2CN(c3cc[nH+]cc3-c3nn[nH]n3)C[C@H]2C1 ZINC001573343818 947564730 /nfs/dbraw/zinc/56/47/30/947564730.db2.gz SWGLMNGCGHGOOD-RRFJBIMHSA-N 1 0 383.456 1.185 20 30 GDEDRO C=CCOCC(=O)NCC[C@@H]1C[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)C[C@H]1C ZINC001573344006 947566677 /nfs/dbraw/zinc/56/66/77/947566677.db2.gz WDBYVIREPKCJSP-ZIAGYGMSSA-N 1 0 390.513 1.705 20 30 GDEDRO C=CCOCCCC(=O)N1CC[C@H](CNc2cc(C)[nH+]cc2-c2nn[nH]n2)C1 ZINC001573347343 947572727 /nfs/dbraw/zinc/57/27/27/947572727.db2.gz CJGHOMWNHZMDRR-OAHLLOKOSA-N 1 0 385.472 1.235 20 30 GDEDRO C=CCOCCCC(=O)N1C[C@H](Nc2cc(C)[nH+]cc2-c2nn[nH]n2)C[C@@H]1C ZINC001573348531 947583671 /nfs/dbraw/zinc/58/36/71/947583671.db2.gz RKBXSYBXTHRAHO-LSDHHAIUSA-N 1 0 385.472 1.376 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)N1CCC[C@@H](C[NH2+]Cc2ccccc2-c2nn[nH]n2)C1 ZINC001573351177 947609839 /nfs/dbraw/zinc/60/98/39/947609839.db2.gz NONXIZLFVFHQCL-IPELMVKDSA-N 1 0 396.495 1.786 20 30 GDEDRO CC#CCCCC(=O)N1CC[C@H]2CN(c3cc(C)[nH+]cc3-c3nn[nH]n3)C[C@H]21 ZINC001573358924 947674207 /nfs/dbraw/zinc/67/42/07/947674207.db2.gz RMGDCYVKNNLUEN-MAUKXSAKSA-N 1 0 379.468 1.801 20 30 GDEDRO C[C@H]1[C@H](NC(=O)c2ccc(C#N)[nH]2)CCC[N@@H+]1Cc1cccc(-c2nn[nH]n2)c1 ZINC001575892235 950061599 /nfs/dbraw/zinc/06/15/99/950061599.db2.gz UQQLXMFMSMSZLR-SUMWQHHRSA-N 1 0 390.451 1.849 20 30 GDEDRO C[C@H]1CCN(C(=O)c2c[nH]c(C#N)c2)C[C@@H]1CNc1cc[nH+]cc1-c1nn[nH]n1 ZINC001576190704 950172405 /nfs/dbraw/zinc/17/24/05/950172405.db2.gz DFVOGVMZZRUXEH-JSGCOSHPSA-N 1 0 391.439 1.094 20 30 GDEDRO C[C@@H](CN(C)C(=O)c1c[nH]c(C#N)c1)[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001574738984 950183402 /nfs/dbraw/zinc/18/34/02/950183402.db2.gz JYWQLYQFFRGBIR-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@H](CN(C)C(=O)c1c[nH]c(C#N)c1)[NH2+]Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001574739527 950198602 /nfs/dbraw/zinc/19/86/02/950198602.db2.gz RDOOIEYGIFBWOV-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H](CN(C)C(=O)c1cc(-c2nn[nH]n2)c[nH]1)[NH2+]Cc1ccc(F)c(C#N)c1 ZINC001574744809 950369434 /nfs/dbraw/zinc/36/94/34/950369434.db2.gz BSROIPBHFCQSCK-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@H]1[C@H]([NH2+]Cc2ccc(-c3nn[nH]n3)s2)CCN1C(=O)c1ccc(C#N)[nH]1 ZINC001575908907 950383100 /nfs/dbraw/zinc/38/31/00/950383100.db2.gz XAYWQDVRJSGLNF-ZWNOBZJWSA-N 1 0 382.453 1.521 20 30 GDEDRO C[C@H](CN(C)C(=O)c1cc(C#N)c[nH]1)[NH2+]Cc1cc(-c2nn[nH]n2)ccc1F ZINC001574746729 950395700 /nfs/dbraw/zinc/39/57/00/950395700.db2.gz OPXMRMMMPVFRBB-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H](CN(C)C(=O)c1ccc(C#N)[nH]1)[NH2+]Cc1ccc(-c2nn[nH]n2)cc1F ZINC001574752712 950494747 /nfs/dbraw/zinc/49/47/47/950494747.db2.gz FJOIDVSJFIKHSE-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@H]1CN(C(=O)C#CC2CC2)CC[C@@H]1[NH2+]Cc1ccc(-c2nn[nH]n2)c(F)c1 ZINC001576214891 950682510 /nfs/dbraw/zinc/68/25/10/950682510.db2.gz DEMFNBNHTPLUEZ-ACJLOTCBSA-N 1 0 382.443 1.746 20 30 GDEDRO C[C@H](C[NH2+]Cc1cc(F)ccc1-c1nn[nH]n1)N(C)C(=O)c1ccc(C#N)[nH]1 ZINC001575078918 951685645 /nfs/dbraw/zinc/68/56/45/951685645.db2.gz BCDQLRCXGBFBMP-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@](C[NH2+]Cc1ccccc1-c1nn[nH]n1)(NC(=O)c1cc(C#N)c[nH]1)C1CC1 ZINC001575115148 951962388 /nfs/dbraw/zinc/96/23/88/951962388.db2.gz VAQVIJBJVIDNNS-HXUWFJFHSA-N 1 0 390.451 1.755 20 30 GDEDRO C[C@@H]1CN(C(=O)c2ccc(C#N)[nH]2)C[C@@H]1[NH2+]Cc1ccccc1-c1nn[nH]n1 ZINC001571120673 952507287 /nfs/dbraw/zinc/50/72/87/952507287.db2.gz PDCOZECRJAUSBJ-PXAZEXFGSA-N 1 0 376.424 1.317 20 30 GDEDRO N#Cc1ccc(C(=O)NC[C@@H]2CCCN(c3cc[nH+]cc3-c3nn[nH]n3)C2)[nH]1 ZINC001571128442 952567353 /nfs/dbraw/zinc/56/73/53/952567353.db2.gz SDXYJZLEDVBBDI-LBPRGKRZSA-N 1 0 377.412 1.108 20 30 GDEDRO COc1ccc(-c2nn[nH]n2)cc1C[N@H+](C)[C@H]1CCCN(C(=O)[C@H](C)C#N)C1 ZINC001571233629 953194348 /nfs/dbraw/zinc/19/43/48/953194348.db2.gz YVNOYZLWLGWENY-CJNGLKHVSA-N 1 0 383.456 1.458 20 30 GDEDRO [NH2+]=C(NCCNS(=O)(=O)c1cccs1)N[C@H]1CCOc2ccccc21 ZINC000160484946 530552677 /nfs/dbraw/zinc/55/26/77/530552677.db2.gz FVBQSIZTYUXKBI-ZDUSSCGKSA-N 1 0 380.495 1.455 20 30 GDEDRO C#CCNC(=O)[C@@H](C)[N@@H+]1CCC[C@H](C(=O)Nc2ccc(Br)cn2)C1 ZINC000054211593 530699605 /nfs/dbraw/zinc/69/96/05/530699605.db2.gz IPWLLIQIRWNIDK-OLZOCXBDSA-N 1 0 393.285 1.633 20 30 GDEDRO C[C@@H](O)C[NH+]1CCC(CN(C)S(=O)(=O)c2cc(C#N)ccc2Cl)CC1 ZINC000184877553 530833205 /nfs/dbraw/zinc/83/32/05/530833205.db2.gz QKEJZRNLZLDAFR-CYBMUJFWSA-N 1 0 385.917 1.925 20 30 GDEDRO N#Cc1cc(S(=O)(=O)NC[C@@H](N2CC[NH2+]CC2)C(F)(F)F)ccc1Cl ZINC000261603292 531093388 /nfs/dbraw/zinc/09/33/88/531093388.db2.gz AREVSRVNASOJOW-CYBMUJFWSA-N 1 0 396.822 1.326 20 30 GDEDRO C[NH+]=C(NCC[S@](=O)Cc1ccccc1)N1CCS(=O)(=O)C(C)(C)C1 ZINC000262018505 531105822 /nfs/dbraw/zinc/10/58/22/531105822.db2.gz YHNYLVIHDIMUNG-DEOSSOPVSA-N 1 0 385.555 1.020 20 30 GDEDRO C[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N(C)Cc1ccccc1Br ZINC000262567059 531124446 /nfs/dbraw/zinc/12/44/46/531124446.db2.gz LXCNVCAUKUHFKY-LBPRGKRZSA-N 1 0 388.331 1.891 20 30 GDEDRO C[NH+](C)CCN1C[C@@H](C(=O)N[C@H](C#N)c2ccc(Br)cc2)CC1=O ZINC000266860356 531374017 /nfs/dbraw/zinc/37/40/17/531374017.db2.gz UPSVZFOHEGMIOR-DZGCQCFKSA-N 1 0 393.285 1.540 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)C(=O)Nc1ccc(Br)c(C2CC2)n1 ZINC000293485441 531424035 /nfs/dbraw/zinc/42/40/35/531424035.db2.gz VZNSUFSXPATAGS-UHFFFAOYSA-N 1 0 393.285 1.731 20 30 GDEDRO C=CCN1CCC([NH2+]Cc2ccc(S(N)(=O)=O)c(Br)c2)CC1 ZINC000414344730 531440983 /nfs/dbraw/zinc/44/09/83/531440983.db2.gz ZREXIXHHNAJSCU-UHFFFAOYSA-N 1 0 388.331 1.837 20 30 GDEDRO CN1CC[N@H+](C)C[C@@H]1CNC(=O)COc1cccc(Br)c1C#N ZINC000449853728 531479274 /nfs/dbraw/zinc/47/92/74/531479274.db2.gz HHDVUALCJJVZAW-LBPRGKRZSA-N 1 0 381.274 1.062 20 30 GDEDRO COCC[N@@H+]1CC[C@@H](NC(=O)COc2ccc(C#N)c(Br)c2)C1 ZINC000449847015 531479658 /nfs/dbraw/zinc/47/96/58/531479658.db2.gz CRGNQXJITFSFPF-CYBMUJFWSA-N 1 0 382.258 1.536 20 30 GDEDRO C[C@H](CN1CC[NH+](C)CC1)NC(=O)COc1cccc(Br)c1C#N ZINC000449852630 531479754 /nfs/dbraw/zinc/47/97/54/531479754.db2.gz ZBEBKUIHJVFQNU-CYBMUJFWSA-N 1 0 395.301 1.452 20 30 GDEDRO N#Cc1cc(Br)ccc1C(=O)NCCC[N@H+]1CCC[C@H]1C(N)=O ZINC000294595522 531486495 /nfs/dbraw/zinc/48/64/95/531486495.db2.gz LSDGOEWFWVRPFS-AWEZNQCLSA-N 1 0 379.258 1.390 20 30 GDEDRO [NH2+]=C(NCCCN1CCOCC1)N[C@@H]1C[C@H]1c1ccc(Br)cc1 ZINC000280582293 531515695 /nfs/dbraw/zinc/51/56/95/531515695.db2.gz MXAIYXNVFJGGNP-JKSUJKDBSA-N 1 0 381.318 1.932 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)CCNCc2nc(C(F)(F)F)cs2)nc1 ZINC000581603168 531501883 /nfs/dbraw/zinc/50/18/83/531501883.db2.gz MZCBZXSXIBEGHH-UHFFFAOYSA-N 1 0 376.385 1.992 20 30 GDEDRO CN(CC[NH+]1CCCC1)C(=O)C(=O)Nc1ccc(Br)c(C#N)c1 ZINC000551099687 531531588 /nfs/dbraw/zinc/53/15/88/531531588.db2.gz PXAIDPDJDHQXOE-UHFFFAOYSA-N 1 0 379.258 1.813 20 30 GDEDRO C[N@@H+]1CC[C@@H]2CN(C(=O)C(=O)Nc3ccc(Br)c(C#N)c3)C[C@@H]21 ZINC000590791621 531700220 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30 GDEDRO C[C@@H]1C[C@H](NC(=O)C(=O)Nc2cccc(C#N)c2Br)CC[N@@H+]1C ZINC000419667972 531950230 /nfs/dbraw/zinc/95/02/30/531950230.db2.gz CPFQZSVGTFSHFF-ZYHUDNBSSA-N 1 0 379.258 1.858 20 30 GDEDRO C[C@H]1C[N@@H+](C2CC2)C[C@@H]1NC(=O)C(=O)Nc1cccc(C#N)c1Br ZINC000419671564 531950579 /nfs/dbraw/zinc/95/05/79/531950579.db2.gz GIBNAMZISKBQHT-HZMBPMFUSA-N 1 0 391.269 1.858 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2CC[NH+]3CCC2CC3)ccc1Br ZINC000572184215 531961582 /nfs/dbraw/zinc/96/15/82/531961582.db2.gz RBRHQMQIYFAWCC-UHFFFAOYSA-N 1 0 377.242 1.566 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)NCCC[NH2+]C ZINC000419845641 531977266 /nfs/dbraw/zinc/97/72/66/531977266.db2.gz FCSDTPLXAUPGMI-UHFFFAOYSA-N 1 0 386.265 1.829 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2C[C@@H]3CC[C@H]([NH3+])[C@@H]3C2)cc1Br ZINC000574973595 532005734 /nfs/dbraw/zinc/00/57/34/532005734.db2.gz YDLVOXCZZGJRBA-SUHUHFCYSA-N 1 0 377.242 1.455 20 30 GDEDRO C[C@H](CCS(C)(=O)=O)NC(=O)NC1CC[NH+]([C@@H]2CCCC[C@@H]2O)CC1 ZINC000331107359 532137210 /nfs/dbraw/zinc/13/72/10/532137210.db2.gz JGPJPQWGAWUJDC-BMFZPTHFSA-N 1 0 375.535 1.081 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2CC[C@H]3[NH2+]CC[C@H]3C2)ccc1Br ZINC000332570037 532195636 /nfs/dbraw/zinc/19/56/36/532195636.db2.gz WBHKGFFTVNLFDW-IINYFYTJSA-N 1 0 377.242 1.470 20 30 GDEDRO COCCN1C(=O)C[C@@H](C[NH2+]Cc2ccc(C#N)s2)[C@@H]1c1cnn(C)c1C ZINC000275339450 570690683 /nfs/dbraw/zinc/69/06/83/570690683.db2.gz RLXIHAKQFKOACN-IFXJQAMLSA-N 1 0 387.509 1.988 20 30 GDEDRO C=CCOCCCC(=O)N1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000819751717 599133998 /nfs/dbraw/zinc/13/39/98/599133998.db2.gz ZSOMDSYBZWJSGL-UHFFFAOYSA-N 1 0 384.484 1.884 20 30 GDEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)Nc2ccc(-c3nn[nH]n3)cc2F)CC1 ZINC000819722362 607336974 /nfs/dbraw/zinc/33/69/74/607336974.db2.gz HNMZTROIUWBJND-UHFFFAOYSA-N 1 0 387.419 1.101 20 30 GDEDRO N#Cc1ccc(C(=O)N2CCC[N@H+](Cc3ccc(-c4nn[nH]n4)cc3)CC2)nc1 ZINC000737709951 598458353 /nfs/dbraw/zinc/45/83/53/598458353.db2.gz OTUVZLKZOZLJJF-UHFFFAOYSA-N 1 0 388.435 1.481 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)N[C@]2(C(=O)[O-])CCC[N@H+](Cc3ccccc3)C2)CC1 ZINC000825614190 601740042 /nfs/dbraw/zinc/74/00/42/601740042.db2.gz IJUCTJJXPDHGJD-JOCHJYFZSA-N 1 0 383.492 1.567 20 30 GDEDRO Cn1cc(-c2nn[nH]n2)cc1C(=O)N(CC[NH+](C)C)Cc1ccc(C#N)cc1 ZINC000821586358 606228051 /nfs/dbraw/zinc/22/80/51/606228051.db2.gz UREHGRKLKPSOII-UHFFFAOYSA-N 1 0 378.440 1.281 20 30 GDEDRO CC(C)[C@H](C#N)N1CCN(C(=O)C[NH2+][C@@H](C)c2cccc(-c3nn[nH]n3)c2)CC1 ZINC000824556163 608487060 /nfs/dbraw/zinc/48/70/60/608487060.db2.gz ZZEPYDYCZBBCQW-YJBOKZPZSA-N 1 0 396.499 1.210 20 30 GDEDRO N#Cc1ccc(OC[C@@H](O)C[NH2+]C2(c3cccc(-c4nn[nH]n4)c3)CC2)cc1 ZINC000826386206 608532644 /nfs/dbraw/zinc/53/26/44/608532644.db2.gz UGLALCCBFPUWCA-KRWDZBQOSA-N 1 0 376.420 1.757 20 30 GDEDRO N#CC1(NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)CC[NH+](Cc2ccccc2)CC1 ZINC000826380096 609399282 /nfs/dbraw/zinc/39/92/82/609399282.db2.gz MUZVHJRYGVYEKK-UHFFFAOYSA-N 1 0 376.424 1.483 20 30 GDEDRO O=C(NCC[NH2+]Cc1cnc2ccc(Br)cn12)C1N=CC=CC1=O ZINC000174392934 644899562 /nfs/dbraw/zinc/89/95/62/644899562.db2.gz ADELGJHGSARAKP-NXVVXOECSA-N 1 0 390.241 1.713 20 30 GDEDRO C[NH+]=C(NCCNS(C)(=O)=O)N[C@H]1CCCN(c2ccccc2Cl)C1 ZINC000262812481 645140629 /nfs/dbraw/zinc/14/06/29/645140629.db2.gz VPDQBTWNEIDHAW-ZDUSSCGKSA-N 1 0 387.937 1.023 20 30 GDEDRO C[NH+]1CCC(O)(CNC(=O)Nc2ccc(Cl)c(S(C)(=O)=O)c2)CC1 ZINC000331004090 645450852 /nfs/dbraw/zinc/45/08/52/645450852.db2.gz YFQLOKKEIZCMDQ-UHFFFAOYSA-N 1 0 375.878 1.526 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)N1CC[C@@H]([NH3+])C1 ZINC000423238485 646121256 /nfs/dbraw/zinc/12/12/56/646121256.db2.gz VEXVKHLFDKJWMK-CYBMUJFWSA-N 1 0 384.249 1.662 20 30 GDEDRO C=C(C)C[NH+]1CCC(NC(=O)[C@H](CCSC)NS(=O)(=O)CC)CC1 ZINC000500750423 648117945 /nfs/dbraw/zinc/11/79/45/648117945.db2.gz OTQIZIOSHIHAMU-HNNXBMFYSA-N 1 0 377.576 1.204 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)NCC(=O)N1CC[NH2+]CC1 ZINC000521984341 648665913 /nfs/dbraw/zinc/66/59/13/648665913.db2.gz KFHGEVXVJCVFCN-UHFFFAOYSA-N 1 0 397.273 1.567 20 30 GDEDRO CN(CCC#N)C[C@H](O)C[NH2+][C@@H]1CCN(c2ccc(Br)cc2)C1 ZINC000580552986 651925232 /nfs/dbraw/zinc/92/52/32/651925232.db2.gz KCKHJBDXLWBVTQ-NVXWUHKLSA-N 1 0 381.318 1.824 20 30 GDEDRO COC[C@]1(CNS(=O)(=O)c2ccc(C#N)c(Br)c2)CCC[NH2+]1 ZINC000582300774 651987069 /nfs/dbraw/zinc/98/70/69/651987069.db2.gz CTZPGGHSWUPVEM-CQSZACIVSA-N 1 0 388.287 1.368 20 30 GDEDRO C[C@@H]1C(=O)N(CC[NH+](C)C)CN1C(=O)Nc1ccc(C#N)c(Br)c1 ZINC000592257839 652179364 /nfs/dbraw/zinc/17/93/64/652179364.db2.gz MZWJHIYXPSZKEA-LLVKDONJSA-N 1 0 394.273 1.904 20 30 GDEDRO COCC[N@H+](C)CCNC(=O)C1CN(c2ccc(Br)cc2C#N)C1 ZINC000592757078 652202091 /nfs/dbraw/zinc/20/20/91/652202091.db2.gz GRNBXGKUJIWMHX-UHFFFAOYSA-N 1 0 395.301 1.451 20 30 GDEDRO C[C@H](CN1CC[NH+](C)CC1)NC(=O)Cc1ccc(Br)cc1C#N ZINC000593456667 652212789 /nfs/dbraw/zinc/21/27/89/652212789.db2.gz IMZDRUIUXQJCEU-CYBMUJFWSA-N 1 0 379.302 1.615 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)NCCC2CC[NH2+]CC2)ccc1Br ZINC000593765415 652247384 /nfs/dbraw/zinc/24/73/84/652247384.db2.gz OKCQYFORKZOUEC-UHFFFAOYSA-N 1 0 379.258 1.765 20 30 GDEDRO C[NH+](C)[C@H]1C[C@@H](CNC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C1 ZINC000594317734 652278342 /nfs/dbraw/zinc/27/83/42/652278342.db2.gz HBWYLDVKMIQZSQ-GSJFWJNXSA-N 1 0 379.258 1.716 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)NCc2ccc(C[N@H+]3CC[C@H](O)C3)cc2)s1 ZINC000594818301 652372703 /nfs/dbraw/zinc/37/27/03/652372703.db2.gz XDWLXZHDGVGOJQ-HNNXBMFYSA-N 1 0 377.491 1.665 20 30 GDEDRO C[NH+]1CCC(C#N)(NC(=O)c2cc(Br)cc3[nH]c(=O)[nH]c32)CC1 ZINC000597164432 652448009 /nfs/dbraw/zinc/44/80/09/652448009.db2.gz HGVCIGJDDSMCNR-UHFFFAOYSA-N 1 0 378.230 1.749 20 30 GDEDRO C[NH+](C)CC1CN(S(=O)(=O)c2cc(Br)c(C#N)cc2F)C1 ZINC000601424086 652579571 /nfs/dbraw/zinc/57/95/71/652579571.db2.gz XHGGCECFDXXAMD-UHFFFAOYSA-N 1 0 376.251 1.642 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)c1cc(Cl)ccc1I ZINC000834520951 655071752 /nfs/dbraw/zinc/07/17/52/655071752.db2.gz ABLSJFNOOSGTJE-HQJQHLMTSA-N 1 0 375.597 1.786 20 30 GDEDRO C=CCC[C@H](CO)[NH2+][C@H](C)c1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1 ZINC000834904295 655082292 /nfs/dbraw/zinc/08/22/92/655082292.db2.gz OKINWSGEXNJYHW-UKRRQHHQSA-N 1 0 390.527 1.390 20 30 GDEDRO CC[NH+](CC)CCN1C(=O)C(=NNC[C@H](C)O)c2cc(Br)ccc21 ZINC000814965671 655276344 /nfs/dbraw/zinc/27/63/44/655276344.db2.gz CIUQHLFQKAUZAC-LBPRGKRZSA-N 1 0 397.317 1.812 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)COc1ccc(I)cc1 ZINC000818611987 655377346 /nfs/dbraw/zinc/37/73/46/655377346.db2.gz JWNYNSZGIIHYKM-UHFFFAOYSA-N 1 0 386.233 1.741 20 30 GDEDRO C#CCNC(=O)CC[NH2+]C[C@@H](CO)Cc1ccc(OC)c(Br)c1 ZINC000843117992 655388954 /nfs/dbraw/zinc/38/89/54/655388954.db2.gz XZSAZBTXMOBRRI-AWEZNQCLSA-N 1 0 383.286 1.338 20 30 GDEDRO Cc1c2cc(Br)ccc2oc(=O)c1C(=O)N[C@H]1C[NH2+]C[C@H]1C#N ZINC000843461735 655395532 /nfs/dbraw/zinc/39/55/32/655395532.db2.gz WPLSPHOGNPWNGT-SKDRFNHKSA-N 1 0 376.210 1.705 20 30 GDEDRO N#Cc1c(Br)cccc1OCC(=O)NC[C@H]1C[N@@H+]2CCC[C@@H]2CO1 ZINC000825516755 655490349 /nfs/dbraw/zinc/49/03/49/655490349.db2.gz AKFKIEOQSXPDTP-OLZOCXBDSA-N 1 0 394.269 1.679 20 30 GDEDRO C[NH+]=C(NCCc1nc2cc(Cl)ccc2s1)NCCN1CCOCC1 ZINC000848994740 655517080 /nfs/dbraw/zinc/51/70/80/655517080.db2.gz RNQBCAICASXDIF-UHFFFAOYSA-N 1 0 381.933 1.989 20 30 GDEDRO C[NH+]=C(NC/C=C/c1ccc(Br)cc1)NCCN1CCOCC1 ZINC000849114352 655517354 /nfs/dbraw/zinc/51/73/54/655517354.db2.gz FJDSSEXRNXAPPE-NSCUHMNNSA-N 1 0 381.318 1.960 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)Cc1ccc(Br)c(Br)c1 ZINC000852827236 655623703 /nfs/dbraw/zinc/62/37/03/655623703.db2.gz DXXLPJNUSSOGSD-SKDRFNHKSA-N 1 0 387.075 1.982 20 30 GDEDRO N#Cc1ncc(Br)cc1N1CC[NH+]([C@@H]2CCNC(=O)CC2)CC1 ZINC000853672289 655647035 /nfs/dbraw/zinc/64/70/35/655647035.db2.gz DCVDAXZXDRRNCT-ZDUSSCGKSA-N 1 0 378.274 1.506 20 30 GDEDRO C=CCN(Cc1cccs1)C(=O)C(=O)N1C[C@H](C(F)(F)F)[C@@H](C[NH3+])C1 ZINC000872185948 656319416 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FTAOZIAQJWCMLF-QGZVFWFLSA-N 1 0 384.484 1.786 20 30 GDEDRO C=C(C)C(C)(C)C(=O)N1CCO[C@@H](C[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001573292871 946943160 /nfs/dbraw/zinc/94/31/60/946943160.db2.gz FTAOZIAQJWCMLF-KRWDZBQOSA-N 1 0 384.484 1.786 20 30 GDEDRO C=C(Br)C[NH2+][C@H]1CCCN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1 ZINC001573293424 946958869 /nfs/dbraw/zinc/95/88/69/946958869.db2.gz VYGLETMSMKYHBF-JTQLQIEISA-N 1 0 380.250 1.298 20 30 GDEDRO C=C(C)CCC(=O)NCCC[NH+]1CCN(c2ccc(-c3nn[nH]n3)cn2)CC1 ZINC001573293597 946963250 /nfs/dbraw/zinc/96/32/50/946963250.db2.gz CQNQLJRINFIBCO-UHFFFAOYSA-N 1 0 384.488 1.246 20 30 GDEDRO C=C(Cl)C[N@@H+]1C[C@@H]2[C@@H](C1)[C@@H]1CC[C@H]2CN1C(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001573294629 946994848 /nfs/dbraw/zinc/99/48/48/946994848.db2.gz DYYFHFUNGAOALW-JFILPPLUSA-N 1 0 387.875 1.730 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1CCC[C@@H](CNc2cc[nH+]cc2-c2nn[nH]n2)C1 ZINC001573294692 946995142 /nfs/dbraw/zinc/99/51/42/946995142.db2.gz ITMSTMFQWGHTCL-MPGHIAIKSA-N 1 0 397.483 1.315 20 30 GDEDRO C=C(Cl)C[N@@H+]1CC[C@@]2(CNC(=O)c3ccc(-c4nn[nH]n4)[nH]3)CCC[C@@H]12 ZINC001573296016 947036126 /nfs/dbraw/zinc/03/61/26/947036126.db2.gz YBHKVRJNSIXQQS-RHSMWYFYSA-N 1 0 375.864 1.922 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC[C@H](C[N@H+](C)Cc2ccc(-c3nn[nH]n3)c(F)c2)C1 ZINC001573567904 947060836 /nfs/dbraw/zinc/06/08/36/947060836.db2.gz UUTQDSXQYVXVOZ-DZGCQCFKSA-N 1 0 385.447 1.836 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC[C@H]2[C@H]1CC[N@@H+]2Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001573567973 947063139 /nfs/dbraw/zinc/06/31/39/947063139.db2.gz VULIYICCKZYTQT-OAUYIBNBSA-N 1 0 383.431 1.731 20 30 GDEDRO C=C[C@](C)(O)CC(=O)NC[C@H]1CC[N@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)C1 ZINC001573310208 947218983 /nfs/dbraw/zinc/21/89/83/947218983.db2.gz UXCCUISLRJIBPK-KUHUBIRLSA-N 1 0 388.447 1.271 20 30 GDEDRO C[C@@H](C#N)C(=O)NC[C@H]1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccc(-c2nn[nH]n2)s1 ZINC001573584441 947221378 /nfs/dbraw/zinc/22/13/78/947221378.db2.gz WAUOMHCIRCRIFU-FQUUOJAGSA-N 1 0 385.497 1.947 20 30 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GDEDRO C#CCSCCNC(=O)N1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000735388078 598889920 /nfs/dbraw/zinc/88/99/20/598889920.db2.gz QSBKSDMXWULMBR-UHFFFAOYSA-N 1 0 399.524 1.450 20 30 GDEDRO N#Cc1cc(F)c(N2CCN(C(=O)N3CC[NH2+]CC3)CC2)cc1Br ZINC000530180255 649967537 /nfs/dbraw/zinc/96/75/37/649967537.db2.gz VVBMOFMPLKZLST-UHFFFAOYSA-N 1 0 396.264 1.607 20 30 GDEDRO C=CCCOCCNC(=O)N1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000823899542 607940221 /nfs/dbraw/zinc/94/02/21/607940221.db2.gz XZAZBEICKOUMRS-UHFFFAOYSA-N 1 0 399.499 1.677 20 30 GDEDRO C=CCOc1ccccc1C(=O)Nc1n[nH]c(CCC[NH2+]C)c1-c1nn[nH]n1 ZINC000823932420 608020855 /nfs/dbraw/zinc/02/08/55/608020855.db2.gz XPLANWSYWKVFIR-UHFFFAOYSA-N 1 0 382.428 1.559 20 30 GDEDRO COc1cc(C[NH2+]C[C@H](O)CN(C)CCC#N)cc(Br)c1OC ZINC000563881462 650741796 /nfs/dbraw/zinc/74/17/96/650741796.db2.gz JDTVJYGJYKPRBQ-ZDUSSCGKSA-N 1 0 386.290 1.762 20 30 GDEDRO C#CCOc1ccc(Br)cc1C[NH2+]CCCNS(=O)(=O)CC ZINC000051189260 644410310 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C[NH+]=C(NCCN1CCOCC1)N[C@@H]1C[C@H]1c1ccc(Br)c(F)c1 ZINC000262493041 645132840 /nfs/dbraw/zinc/13/28/40/645132840.db2.gz VODOYLZQYDXVDE-XJKSGUPXSA-N 1 0 399.308 1.941 20 30 GDEDRO C[NH+]=C(NCC1CCN(S(=O)(=O)C(F)F)CC1)N1C[C@H](C)C[C@@H](C)C1 ZINC000262750451 645137235 /nfs/dbraw/zinc/13/72/35/645137235.db2.gz BQAJQPCKRVPTKA-CHWSQXEVSA-N 1 0 380.505 1.804 20 30 GDEDRO C[NH+]=C(NCCc1ccc(F)c(Br)c1)NCCN1CCOCC1 ZINC000303892019 645239208 /nfs/dbraw/zinc/23/92/08/645239208.db2.gz RDNKXBXUPPQVOG-UHFFFAOYSA-N 1 0 387.297 1.628 20 30 GDEDRO CCCCCCNC(=[NH2+])NCc1ccc(S(=O)(=O)N2CCOCC2)s1 ZINC000303904630 645239313 /nfs/dbraw/zinc/23/93/13/645239313.db2.gz VATGJUPSBNRPGX-UHFFFAOYSA-N 1 0 388.559 1.754 20 30 GDEDRO CC(C)CCC[C@@H](C)NC(=[NH2+])NCCS(=O)(=O)NC[C@H]1CCCCO1 ZINC000304763493 645239777 /nfs/dbraw/zinc/23/97/77/645239777.db2.gz WVZDCXBOYJDRBG-HZPDHXFCSA-N 1 0 376.567 1.594 20 30 GDEDRO CS(=O)(=O)c1ccc(CNC(=O)N2CC[NH+](C3CCOCC3)CC2)s1 ZINC000329814704 645330027 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COC1CC[NH+](CCNC(=O)COc2ccc(C#N)c(Br)c2)CC1 ZINC000590674897 652139458 /nfs/dbraw/zinc/13/94/58/652139458.db2.gz OGLCQWJYBCGLDO-UHFFFAOYSA-N 1 0 396.285 1.927 20 30 GDEDRO C[C@@H]1C[N@H+](CCO)[C@H](C)CN1C(=O)Cc1ccc(Br)cc1C#N ZINC000593743769 652246418 /nfs/dbraw/zinc/24/64/18/652246418.db2.gz DTKAKPRJGLYIHK-CHWSQXEVSA-N 1 0 380.286 1.777 20 30 GDEDRO COC(=O)[C@H]1CN(C(=O)Cc2ccc(Br)cc2C#N)CC[N@H+](C)C1 ZINC000593744395 652246872 /nfs/dbraw/zinc/24/68/72/652246872.db2.gz SAFRLIUGDZERMP-CQSZACIVSA-N 1 0 394.269 1.426 20 30 GDEDRO CN1CC[NH+](CC2CN(C(=O)Cc3ccc(Br)cc3C#N)C2)CC1 ZINC000597693481 652456882 /nfs/dbraw/zinc/45/68/82/652456882.db2.gz DTXOHLMCEHCZOE-UHFFFAOYSA-N 1 0 391.313 1.569 20 30 GDEDRO C=CC[C@@H]1CCN(CCS(=O)(=O)c2ccccc2S(=O)(=O)N(C)C)C1 ZINC000625701339 653043034 /nfs/dbraw/zinc/04/30/34/653043034.db2.gz JEDLXYDVHLYCIK-OAHLLOKOSA-N 1 0 386.539 1.609 20 30 GDEDRO C#CC[N@H+]1CCC[C@@H]1COC(=O)[C@H]1CCCN1S(=O)(=O)c1cccs1 ZINC000729812201 654917605 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375.479 1.156 20 30 GDEDRO C[C@@H]1CCC[N@@H+]1CCNC(=O)C(=O)Nc1ccc(C#N)c(Br)c1 ZINC000806920121 655075102 /nfs/dbraw/zinc/07/51/02/655075102.db2.gz YSBIHZFYGPKRBR-LLVKDONJSA-N 1 0 379.258 1.860 20 30 GDEDRO C#CCN1CCN(C(=O)C[NH2+][C@@H](CCO)c2ccc(Cl)c(Cl)c2)CC1 ZINC000796433900 655212412 /nfs/dbraw/zinc/21/24/12/655212412.db2.gz ZPJFEFMMIFCBLW-KRWDZBQOSA-N 1 0 384.307 1.784 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)NC[C@H](CO)Cc1cccc(Br)c1 ZINC000838623422 655221137 /nfs/dbraw/zinc/22/11/37/655221137.db2.gz ADAVYZHBWMGTHG-MRXNPFEDSA-N 1 0 396.329 1.854 20 30 GDEDRO Cn1nc(Br)c2c1ncnc2N=NC1CC[NH+](CC(C)(C)O)CC1 ZINC000814220872 655258743 /nfs/dbraw/zinc/25/87/43/655258743.db2.gz KHSVIOXZTJBPIH-UHFFFAOYSA-N 1 0 396.293 1.760 20 30 GDEDRO C#CC[N@H+](C)CCCNS(=O)(=O)c1ccc([N+](=O)[O-])c(Br)c1 ZINC000815082366 655285909 /nfs/dbraw/zinc/28/59/09/655285909.db2.gz NBDDNAMKGXGEKB-UHFFFAOYSA-N 1 0 390.259 1.591 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)Nc1cc(F)c(I)c(F)c1 ZINC000841092320 655308399 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C[N@@H+]1CCC[C@H]2[C@@H]1CCN2C(=O)C(=O)Nc1cccc(C#N)c1Br ZINC000874368046 656465990 /nfs/dbraw/zinc/46/59/90/656465990.db2.gz MTTRLACMEMFDAC-KBPBESRZSA-N 1 0 391.269 1.954 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2[C@@H]3CC[C@H]2CC[N@@H+](C)C3)s1 ZINC000923317392 656544388 /nfs/dbraw/zinc/54/43/88/656544388.db2.gz RAWUSTHETJHHSM-UONOGXRCSA-N 1 0 383.539 1.450 20 30 GDEDRO C=C(Cl)C[C@H]([NH3+])C(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1 ZINC000876714985 656625967 /nfs/dbraw/zinc/62/59/67/656625967.db2.gz HZNQXXDOFOLBTE-LBPRGKRZSA-N 1 0 381.889 1.912 20 30 GDEDRO N#Cc1ncc(Br)cc1N[C@H]1CCC[N@H+](CCN2CCOCC2)C1 ZINC000882987388 657261538 /nfs/dbraw/zinc/26/15/38/657261538.db2.gz CMXHICOEWNPGFY-HNNXBMFYSA-N 1 0 394.317 1.924 20 30 GDEDRO C[C@H]1C(=O)N(CC[NH+](C)C)CN1C(=O)Nc1ccc(Br)c(C#N)n1 ZINC000883115452 657272868 /nfs/dbraw/zinc/27/28/68/657272868.db2.gz ZIJUESVFSZJTJJ-JTQLQIEISA-N 1 0 395.261 1.299 20 30 GDEDRO C#CCN1CCC[C@H]([NH2+]Cc2ccc(S(N)(=O)=O)c(Br)c2)C1 ZINC000886209764 657622933 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C#CCC[NH+]1CCC(NC(=O)c2nscc2I)CC1 ZINC000906775477 659585124 /nfs/dbraw/zinc/58/51/24/659585124.db2.gz TUCYADGMSKDMOK-UHFFFAOYSA-N 1 0 389.262 1.965 20 30 GDEDRO C#CC[NH2+][C@@H]1CN(C(=O)[C@@H]2C[C@H]2c2ccc(Cl)s2)C[C@@H]1n1ccnn1 ZINC001070260810 677680307 /nfs/dbraw/zinc/68/03/07/677680307.db2.gz SPUZZVBBUWPWGS-SYQHCUMBSA-N 1 0 375.885 1.771 20 30 GDEDRO COc1ccnc(N2CCc3c(nnn3C)[C@@H]2COCC[NH+]2CCCC2)c1C#N ZINC001164717832 720177291 /nfs/dbraw/zinc/17/72/91/720177291.db2.gz MVIRDVZRWQTYED-KRWDZBQOSA-N 1 0 397.483 1.307 20 30 GDEDRO C[NH+]1CCC(CN2C(=O)CC[C@@H]3[C@@H]2CCN3c2ncc3c(C#N)c[nH]c3n2)CC1 ZINC001164834294 720331897 /nfs/dbraw/zinc/33/18/97/720331897.db2.gz ZASKZHLVMLFECO-MSOLQXFVSA-N 1 0 393.495 1.741 20 30 GDEDRO N#Cc1cc2c(nc1N1CC[N@@H+]3C[C@@H](Oc4cncnc4)C[C@H]3C1)CCCC2 ZINC001164740384 720760564 /nfs/dbraw/zinc/76/05/64/720760564.db2.gz KLHKOQFNXYQSMN-ROUUACIJSA-N 1 0 376.464 1.964 20 30 GDEDRO N#Cc1cc2c(nc1N1CC[N@@H+]3C[C@@H](Oc4cncnc4)C[C@@H]3C1)CCOC2 ZINC001164744166 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PHDKYLLFFITNIN-IRXDYDNUSA-N 1 0 375.436 1.704 20 30 GDEDRO COC(=O)c1cc(C#N)cnc1N1C[C@H]2CC[N@H+](Cc3cnn(C)c3)C[C@@H]2C1 ZINC001164764650 721232818 /nfs/dbraw/zinc/23/28/18/721232818.db2.gz PJBJVGBTVZYDAM-IAGOWNOFSA-N 1 0 380.452 1.432 20 30 GDEDRO CN(C)C(=O)C[N@@H+]1CCOCC2(CCN(c3[nH]ccc4ncc(C#N)c3-4)CC2)C1 ZINC001164874424 721282455 /nfs/dbraw/zinc/28/24/55/721282455.db2.gz RODKTFOUDHTJEM-UHFFFAOYSA-N 1 0 396.495 1.442 20 30 GDEDRO C[NH+](C)CCOCc1ncn2c1CN(c1ncnc(Cl)c1C#N)CCC2 ZINC001165000609 722251910 /nfs/dbraw/zinc/25/19/10/722251910.db2.gz UHJISOMJCZPDDA-UHFFFAOYSA-N 1 0 375.864 1.687 20 30 GDEDRO CN(C(=O)c1cc(-c2nn[nH]n2)c[nH]1)C1CC[NH+](Cc2cccc(C#N)c2)CC1 ZINC001571298125 946205679 /nfs/dbraw/zinc/20/56/79/946205679.db2.gz AGCNULAOQOEIRO-UHFFFAOYSA-N 1 0 390.451 1.803 20 30 GDEDRO N#Cc1cccc(C[NH2+]C[C@@H]2CCCCN2C(=O)c2ccc(-c3nn[nH]n3)[nH]2)c1 ZINC001571299271 946245887 /nfs/dbraw/zinc/24/58/87/946245887.db2.gz QAPOITFALXFCAN-INIZCTEOSA-N 1 0 390.451 1.851 20 30 GDEDRO N#Cc1ccc(C[NH2+]C[C@H]2CCCCN2C(=O)c2ccc(-c3nn[nH]n3)[nH]2)cc1 ZINC001571299819 946262636 /nfs/dbraw/zinc/26/26/36/946262636.db2.gz VMMXOTWUHFZPTG-MRXNPFEDSA-N 1 0 390.451 1.851 20 30 GDEDRO C#CCCCCCC(=O)N1CC[C@](C)(CNc2cc[nH+]cc2-c2nn[nH]n2)C1 ZINC001573281994 946684668 /nfs/dbraw/zinc/68/46/68/946684668.db2.gz DCANMEWQVHHERZ-HXUWFJFHSA-N 1 0 381.484 1.918 20 30 GDEDRO C#CCN(C(=O)CCCOC)C1CCN(c2cc[nH+]cc2-c2nn[nH]n2)CC1 ZINC001573283256 946711024 /nfs/dbraw/zinc/71/10/24/946711024.db2.gz QODZPYVUPRHTSC-UHFFFAOYSA-N 1 0 383.456 1.119 20 30 GDEDRO C#CCC[NH+]1CCC([C@H]2CCCN(C(=O)c3c[nH]c(-c4nn[nH]n4)c3)C2)CC1 ZINC001573283664 946723020 /nfs/dbraw/zinc/72/30/20/946723020.db2.gz WNDCXGJUUGLYIR-INIZCTEOSA-N 1 0 381.484 1.782 20 30 GDEDRO C#CCCCC(=O)N1C[C@@H](C)[C@@H](C[NH2+]Cc2ccc(-c3nn[nH]n3)cc2F)C1 ZINC001573284564 946750216 /nfs/dbraw/zinc/75/02/16/946750216.db2.gz GKFTYBLVBMYLLS-PBHICJAKSA-N 1 0 384.459 1.993 20 30 GDEDRO C#CCCCC(=O)N1C[C@H](C)[C@H](C[NH2+]Cc2cc(F)ccc2-c2nn[nH]n2)C1 ZINC001573285008 946764795 /nfs/dbraw/zinc/76/47/95/946764795.db2.gz PYTAEFQPPWXDBZ-GOEBONIOSA-N 1 0 384.459 1.993 20 30 GDEDRO C#Cc1ccc(C(=O)N2CCC[C@H](CNc3cc[nH+]cc3-c3nn[nH]n3)C2)cc1 ZINC001573289492 946886532 /nfs/dbraw/zinc/88/65/32/946886532.db2.gz ZJMBWRVWWLMSLM-MRXNPFEDSA-N 1 0 387.447 1.629 20 30 GDEDRO C#Cc1cncc(C(=O)NC[C@@H](C)C[NH2+]Cc2cccc(-c3nn[nH]n3)c2)c1 ZINC001573292361 946933889 /nfs/dbraw/zinc/93/38/89/946933889.db2.gz UOBJPDWCTNTEKI-AWEZNQCLSA-N 1 0 375.436 1.399 20 30 GDEDRO C[C@@H](C#N)C(=O)N(C)CCOCC[N@H+](C)Cc1ccc(-c2nn[nH]n2)c(F)c1 ZINC001573561420 946962983 /nfs/dbraw/zinc/96/29/83/946962983.db2.gz KPICLXLWNORBCN-ZDUSSCGKSA-N 1 0 389.435 1.072 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N[C@@H]1[C@H]2C[N@H+](Cc3cccc(-c4nn[nH]n4)c3)C[C@H]21 ZINC001573294561 946991702 /nfs/dbraw/zinc/99/17/02/946991702.db2.gz HUNKWQGNAAHVJJ-QTMHVTGLSA-N 1 0 394.479 1.394 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)NC[C@@H](C)[N@H+](C)Cc1ccc(-c2nn[nH]n2)s1 ZINC001573294809 947000181 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/nfs/dbraw/zinc/27/70/48/947277048.db2.gz ZHGRFPJLWCCYCO-MJXNMMHHSA-N 1 0 387.447 1.898 20 30 GDEDRO C=CCCOCC(=O)N[C@@H]1[C@H]2C[N@@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C[C@H]21 ZINC001573335631 947485622 /nfs/dbraw/zinc/48/56/22/947485622.db2.gz BZFRAYFABSNIBG-VQFNDLOPSA-N 1 0 386.431 1.145 20 30 GDEDRO C=CCCO[C@H](C)C(=O)N[C@H]1CCC[N@H+](Cc2ccccc2-c2nn[nH]n2)C1 ZINC001573337667 947521736 /nfs/dbraw/zinc/52/17/36/947521736.db2.gz ZYHQFUUXPUXOST-WBVHZDCISA-N 1 0 384.484 1.929 20 30 GDEDRO C=CCOCC(=O)N1CCC[C@@H]([C@H](C)[NH2+]Cc2cccc(-c3nn[nH]n3)c2)C1 ZINC001573344164 947568644 /nfs/dbraw/zinc/56/86/44/947568644.db2.gz XRNSTVMOPDLQGP-MAUKXSAKSA-N 1 0 384.484 1.786 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)N1CC[C@@H](C[N@@H+](C)Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001573350561 947599377 /nfs/dbraw/zinc/59/93/77/947599377.db2.gz GLMYLMHDSIISHT-UHOSZYNNSA-N 1 0 396.495 1.738 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)NC1CC[NH+](Cc2cccc(-c3nn[nH]n3)c2)CC1 ZINC001573350647 947601886 /nfs/dbraw/zinc/60/18/86/947601886.db2.gz IBXOREMWXHVNNW-MSOLQXFVSA-N 1 0 382.468 1.538 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)NCC1([NH2+]Cc2cc(-c3nn[nH]n3)ccc2F)CC1 ZINC001573351022 947605890 /nfs/dbraw/zinc/60/58/90/947605890.db2.gz NHPYZJRPYJPMHK-ZBFHGGJFSA-N 1 0 386.431 1.335 20 30 GDEDRO CC#CCCCC(=O)N1C[C@@H](CNc2cc(C)[nH+]cc2-c2nn[nH]n2)[C@H](C)C1 ZINC001573358715 947669144 /nfs/dbraw/zinc/66/91/44/947669144.db2.gz OTIIGSVNEFCZCA-GDBMZVCRSA-N 1 0 381.484 1.692 20 30 GDEDRO C[C@@H](NC(=O)CC#Cc1ccccc1)[C@@H](C)Nc1cc[nH+]cc1-c1nn[nH]n1 ZINC001575265547 949447003 /nfs/dbraw/zinc/44/70/03/949447003.db2.gz UOVCKSGRFYYUTP-HUUCEWRRSA-N 1 0 375.436 1.431 20 30 GDEDRO C[C@@H]1[C@@H]([NH2+]Cc2cccc(C#N)c2)CCN1C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001575908164 950354363 /nfs/dbraw/zinc/35/43/63/950354363.db2.gz AOVMSFCNRQUZIA-WBMJQRKESA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@@H]1[C@H]([NH2+]Cc2cccc(-c3nn[nH]n3)c2)CCN1C(=O)c1cc(C#N)c[nH]1 ZINC001575908370 950363902 /nfs/dbraw/zinc/36/39/02/950363902.db2.gz BJUDYJTYAQQRTI-MLGOLLRUSA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@H](CNC(=O)c1cc(-c2nn[nH]n2)c[nH]1)[N@H+](C)Cc1ccc(F)c(C#N)c1 ZINC001574991378 950400026 /nfs/dbraw/zinc/40/00/26/950400026.db2.gz KVMWPHYUPRWWPQ-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H](CNC(=O)c1cc(C#N)c[nH]1)[N@H+](C)Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001574996036 950522409 /nfs/dbraw/zinc/52/24/09/950522409.db2.gz KBKPUVDAIXJYFL-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@H](CN(C)C(=O)c1ccc(C#N)[nH]1)[NH2+]Cc1cc(-c2nn[nH]n2)ccc1F ZINC001574753413 950528843 /nfs/dbraw/zinc/52/88/43/950528843.db2.gz MUYDQJGJHOTVEC-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@H](C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1F)N(C)C(=O)c1cc(C#N)c[nH]1 ZINC001575090187 951759033 /nfs/dbraw/zinc/75/90/33/951759033.db2.gz KADQFPALPLKIGQ-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H](C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1F)N(C)C(=O)c1ccc(C#N)[nH]1 ZINC001575090617 951761497 /nfs/dbraw/zinc/76/14/97/951761497.db2.gz MRSDFYMPLFNURG-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H](C[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1)N(C)C(=O)CSCC#N ZINC001575104853 951888199 /nfs/dbraw/zinc/88/81/99/951888199.db2.gz FGTQIORFEPICDE-LLVKDONJSA-N 1 0 377.449 1.199 20 30 GDEDRO C[C@@H]1CN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)C[C@H]1[NH2+]Cc1ccccc1C#N ZINC001571120426 952503635 /nfs/dbraw/zinc/50/36/35/952503635.db2.gz MPNRGHDIRCLQBL-SJKOYZFVSA-N 1 0 376.424 1.317 20 30 GDEDRO N#Cc1c[nH]c(C(=O)NC[C@H]2C[C@@H]([NH2+]Cc3ccccc3-c3nn[nH]n3)C2)c1 ZINC001571120654 952507138 /nfs/dbraw/zinc/50/71/38/952507138.db2.gz OVOGKOZOOZKEQM-JNSHFYNHSA-N 1 0 376.424 1.365 20 30 GDEDRO C[C@@H]1[C@@H]([NH2+]Cc2ccccc2-c2nn[nH]n2)CCN1C(=O)c1cc(C#N)c[nH]1 ZINC001571120922 952511355 /nfs/dbraw/zinc/51/13/55/952511355.db2.gz UBQBRZUVLSCSFN-WBMJQRKESA-N 1 0 376.424 1.459 20 30 GDEDRO C[NH+]1CCN(CC[N@H+](CC(=O)[O-])Cc2ccc(C#N)cc2C(F)(F)F)CC1 ZINC001598617388 993914863 /nfs/dbraw/zinc/91/48/63/993914863.db2.gz SFGNKQQPPBMJSQ-UHFFFAOYSA-N 1 0 384.402 1.711 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)NCCN(C)S(=O)(=O)c2cccs2)CC1 ZINC000178954506 530732252 /nfs/dbraw/zinc/73/22/52/530732252.db2.gz DQVZLKGQOSZQMZ-UHFFFAOYSA-N 1 0 386.543 1.318 20 30 GDEDRO C#CCNC(=O)[C@@H](C)[NH+]1CCC(C(=O)Nc2ccc(Br)cn2)CC1 ZINC000120552587 530942859 /nfs/dbraw/zinc/94/28/59/530942859.db2.gz NLZNPZYEGGWPEH-GFCCVEGCSA-N 1 0 393.285 1.633 20 30 GDEDRO N#Cc1c(Cl)cccc1S(=O)(=O)NC[C@H](N1CC[NH2+]CC1)C(F)(F)F ZINC000261919298 531102940 /nfs/dbraw/zinc/10/29/40/531102940.db2.gz YMOCPWWFZRQLIP-ZDUSSCGKSA-N 1 0 396.822 1.326 20 30 GDEDRO C=CCNC(=[NH+]C[C@H]1CCS(=O)(=O)C1)N1CCN(c2cccs2)CC1 ZINC000262390589 531119088 /nfs/dbraw/zinc/11/90/88/531119088.db2.gz MBSIMRFNLFUJRL-OAHLLOKOSA-N 1 0 382.555 1.436 20 30 GDEDRO C[NH+]=C(NCc1ccc(S(N)(=O)=O)s1)N1CC[C@@H](c2ccccc2)C1 ZINC000262477046 531121563 /nfs/dbraw/zinc/12/15/63/531121563.db2.gz QHSXHJNAYFRSPU-CQSZACIVSA-N 1 0 378.523 1.960 20 30 GDEDRO C[NH+](C)CCN(Cc1cccc(Cl)c1)S(=O)(=O)N1CCO[C@H](C#N)C1 ZINC000409601033 531259136 /nfs/dbraw/zinc/25/91/36/531259136.db2.gz XVVGAHPHOZXVFH-MRXNPFEDSA-N 1 0 386.905 1.173 20 30 GDEDRO C=CC[NH+](CC=C)[C@H](CNC(=O)NCCOCCS(C)(=O)=O)C(C)C ZINC000266704228 531363168 /nfs/dbraw/zinc/36/31/68/531363168.db2.gz XIEIEYNAHNFKHA-MRXNPFEDSA-N 1 0 375.535 1.045 20 30 GDEDRO C[NH+](C)CCN1C[C@H](C(=O)N[C@H](C#N)c2ccc(Br)cc2)CC1=O ZINC000266860360 531373920 /nfs/dbraw/zinc/37/39/20/531373920.db2.gz UPSVZFOHEGMIOR-UKRRQHHQSA-N 1 0 393.285 1.540 20 30 GDEDRO CNS(=O)(=O)c1cccc(NC(=O)[C@@H](C)[NH2+]Cc2cc(C#N)cs2)c1 ZINC000531356202 531410376 /nfs/dbraw/zinc/41/03/76/531410376.db2.gz WJVKRNBACYMIDF-LLVKDONJSA-N 1 0 378.479 1.645 20 30 GDEDRO C=CC[NH+]1CCC(Nc2ncc(Br)cc2S(N)(=O)=O)CC1 ZINC000532829803 531425613 /nfs/dbraw/zinc/42/56/13/531425613.db2.gz QUWWMANLHUHVER-UHFFFAOYSA-N 1 0 375.292 1.554 20 30 GDEDRO C[C@H]([NH3+])[C@@H]1CCCN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C1 ZINC000415450201 531486972 /nfs/dbraw/zinc/48/69/72/531486972.db2.gz RPQSUQCMZVZGOR-WDEREUQCSA-N 1 0 379.258 1.845 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)NC[C@@H]2CCC[C@H]([NH3+])C2)ccc1Br ZINC000415806225 531534430 /nfs/dbraw/zinc/53/44/30/531534430.db2.gz JTFXWNPZEJCMJH-PWSUYJOCSA-N 1 0 379.258 1.893 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1[NH2+]CC(=O)NCC(=O)Nc1ccccc1Br ZINC000451606232 531646601 /nfs/dbraw/zinc/64/66/01/531646601.db2.gz MTWRLDFGJVTHJX-KGLIPLIRSA-N 1 0 382.258 1.437 20 30 GDEDRO C[N@@H+]1C[C@H]2CCN(C(=O)C(=O)Nc3ccc(C#N)c(Br)c3)[C@@H]2C1 ZINC000590282690 531688328 /nfs/dbraw/zinc/68/83/28/531688328.db2.gz WNVWDXISQXUKOQ-BXUZGUMPSA-N 1 0 377.242 1.422 20 30 GDEDRO C=CCOc1c(Cl)cc(C[NH2+]C[C@@]2(O)CCS(=O)(=O)C2)cc1OC ZINC000623537269 531816204 /nfs/dbraw/zinc/81/62/04/531816204.db2.gz SHYMDOPTFOMUQT-INIZCTEOSA-N 1 0 375.874 1.553 20 30 GDEDRO N#C[C@@H](c1ccc(Br)cc1)N1CC[NH+](C[C@H]2CNC(=O)C2)CC1 ZINC000595407307 531881370 /nfs/dbraw/zinc/88/13/70/531881370.db2.gz LXEWCOQEPQXABE-CJNGLKHVSA-N 1 0 377.286 1.767 20 30 GDEDRO CN(CCC[NH+](C)C)CCNC(=O)COc1ccc(C#N)c(Br)c1 ZINC000597992851 531962794 /nfs/dbraw/zinc/96/27/94/531962794.db2.gz NZMSAFNRWINZIH-UHFFFAOYSA-N 1 0 397.317 1.699 20 30 GDEDRO C=CCN(Cc1ccc(Cl)s1)C(=O)C(=O)NCCCN1CC[NH2+]CC1 ZINC000419864449 531979355 /nfs/dbraw/zinc/97/93/55/531979355.db2.gz IYFMQHRQUCAVMS-UHFFFAOYSA-N 1 0 384.933 1.328 20 30 GDEDRO C=CCS(=O)(=O)CC[NH2+][C@@H](C)C[C@H]1COCCN1C(=O)OC(C)(C)C ZINC000375077264 532146862 /nfs/dbraw/zinc/14/68/62/532146862.db2.gz ACEBJMSVRKEGAK-GJZGRUSLSA-N 1 0 376.519 1.591 20 30 GDEDRO COCCC[N@H+](C)CCNC(=O)C(=O)Nc1ccc(C#N)c(Br)c1 ZINC000287491000 532218325 /nfs/dbraw/zinc/21/83/25/532218325.db2.gz FZVHBBAROITENR-UHFFFAOYSA-N 1 0 397.273 1.344 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)NC[C@@H]2CC[N@@H+](C3CC3)C2)cc1Br ZINC000287552987 532222362 /nfs/dbraw/zinc/22/23/62/532222362.db2.gz URYRYPSSCZPGBJ-NSHDSACASA-N 1 0 391.269 1.860 20 30 GDEDRO C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)NC[C@@H]1C[N@@H+]2CCC[C@@H]2CO1 ZINC000735421023 598269597 /nfs/dbraw/zinc/26/95/97/598269597.db2.gz WVQPPAUQFBTWSW-QZTJIDSGSA-N 1 0 397.483 1.428 20 30 GDEDRO C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)NC[C@H]1C[N@@H+]2CCC[C@@H]2CO1 ZINC000735421018 598269725 /nfs/dbraw/zinc/26/97/25/598269725.db2.gz WVQPPAUQFBTWSW-MSOLQXFVSA-N 1 0 397.483 1.428 20 30 GDEDRO C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)N[C@@H](C)CN1CC[NH+](C)CC1 ZINC000735420097 598392172 /nfs/dbraw/zinc/39/21/72/598392172.db2.gz MICZDYGIBIBWNP-INIZCTEOSA-N 1 0 398.515 1.200 20 30 GDEDRO C=C(C)COCCNC(=O)N(CC[NH+](C)C)Cc1ccc(-c2nn[nH]n2)cc1 ZINC000819723098 606812259 /nfs/dbraw/zinc/81/22/59/606812259.db2.gz YQELXTLYQZGSRB-UHFFFAOYSA-N 1 0 387.488 1.533 20 30 GDEDRO CC[NH+](CC)CC[C@@H](CO)NC(=O)COc1ccc(C#N)c(Br)c1 ZINC000565201639 650783967 /nfs/dbraw/zinc/78/39/67/650783967.db2.gz NXFYYUJGKZIHBD-AWEZNQCLSA-N 1 0 398.301 1.909 20 30 GDEDRO CC[C@H]1CN(C(NCCNS(=O)(=O)c2ccc(C)cc2)=[NH+]C)CCS1 ZINC000261811376 645117615 /nfs/dbraw/zinc/11/76/15/645117615.db2.gz HSNSZKIUBZZWRK-HNNXBMFYSA-N 1 0 384.571 1.676 20 30 GDEDRO [NH2+]=C(NCc1ccc(Br)s1)N1CCN(c2ncccn2)CC1 ZINC000261981611 645120578 /nfs/dbraw/zinc/12/05/78/645120578.db2.gz IEPJHZUUOUIYRF-UHFFFAOYSA-N 1 0 381.303 1.938 20 30 GDEDRO [NH2+]=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCSCC1 ZINC000261994617 645120615 /nfs/dbraw/zinc/12/06/15/645120615.db2.gz NJSSUGCITSVCKR-UHFFFAOYSA-N 1 0 382.555 1.725 20 30 GDEDRO C[C@]1(C[NH+]=C(NC[C@@H]2CCS(=O)(=O)C2)NC2CCOCC2)CCCS1 ZINC000262349906 645128033 /nfs/dbraw/zinc/12/80/33/645128033.db2.gz FAFLEAXQEOFYJH-WMLDXEAASA-N 1 0 389.587 1.421 20 30 GDEDRO [NH2+]=C(NCCc1ccc(Br)s1)N1CCN(c2ncccn2)CC1 ZINC000262377860 645129265 /nfs/dbraw/zinc/12/92/65/645129265.db2.gz XLDAGVGJYCZUMJ-UHFFFAOYSA-N 1 0 395.330 1.980 20 30 GDEDRO C[NH+]=C(NCC(=O)Nc1cc(Br)ccc1C)NCc1ccnn1C ZINC000262693125 645135583 /nfs/dbraw/zinc/13/55/83/645135583.db2.gz COJYCMQLJYMZLW-UHFFFAOYSA-N 1 0 393.289 1.795 20 30 GDEDRO CCOCCCNC(=[NH2+])NCCCNC(=O)c1ccc(Br)cc1 ZINC000303968091 645239192 /nfs/dbraw/zinc/23/91/92/645239192.db2.gz 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651569899 /nfs/dbraw/zinc/56/98/99/651569899.db2.gz RSZDTTGJUJAKHK-UHFFFAOYSA-N 1 0 388.555 1.903 20 30 GDEDRO N#Cc1cc(Br)cnc1N1CCC([N@H+]2CCC[C@H]2C(N)=O)CC1 ZINC000590695086 652141786 /nfs/dbraw/zinc/14/17/86/652141786.db2.gz FMZYTQIJYNXWOM-AWEZNQCLSA-N 1 0 378.274 1.634 20 30 GDEDRO N#Cc1cc(Br)cnc1N1CCC([N@H+]2CCC[C@@H]2C(N)=O)CC1 ZINC000590695087 652141850 /nfs/dbraw/zinc/14/18/50/652141850.db2.gz FMZYTQIJYNXWOM-CQSZACIVSA-N 1 0 378.274 1.634 20 30 GDEDRO N#CC1(NC(=O)C[NH2+][C@]2(CO)CCc3cc(Br)ccc3C2)CCC1 ZINC000599573799 652508990 /nfs/dbraw/zinc/50/89/90/652508990.db2.gz XXHSFWAGSXREJT-GOSISDBHSA-N 1 0 392.297 1.821 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)NC[C@H]1COCC[NH2+]1 ZINC000626883178 653062872 /nfs/dbraw/zinc/06/28/72/653062872.db2.gz IVALQOJAOFIYQS-LBPRGKRZSA-N 1 0 398.257 1.057 20 30 GDEDRO COc1cc(C(C)=NNC(=S)NCCC[NH+](C)C)ccc1S(C)(=O)=O ZINC000731928666 654453708 /nfs/dbraw/zinc/45/37/08/654453708.db2.gz NEKYOWFHXLSLFG-UHFFFAOYSA-N 1 0 386.543 1.239 20 30 GDEDRO 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C#CCNC(=O)CC[NH2+][C@H]1CCCN(c2ccc(Br)c(C)c2)C1=O ZINC000766039762 655256441 /nfs/dbraw/zinc/25/64/41/655256441.db2.gz WBKKNTDCPOROMA-INIZCTEOSA-N 1 0 392.297 1.982 20 30 GDEDRO C#CC[N@@H+](C)CCCNS(=O)(=O)c1cc(F)c(Br)cc1OC ZINC000815083242 655286122 /nfs/dbraw/zinc/28/61/22/655286122.db2.gz SUUCXZSNPCSVPJ-UHFFFAOYSA-N 1 0 393.278 1.830 20 30 GDEDRO CCOC(=O)c1cc(Br)ccc1NC(=O)N[C@@H]1C[NH2+]C[C@@H]1C#N ZINC000841159891 655311165 /nfs/dbraw/zinc/31/11/65/655311165.db2.gz CABVPAJRFODEQD-TVQRCGJNSA-N 1 0 381.230 1.859 20 30 GDEDRO C=CCS(=O)(=O)CC[NH2+]C[C@H](O)COc1ccc(Br)cc1 ZINC000819223367 655388347 /nfs/dbraw/zinc/38/83/47/655388347.db2.gz ZNMFCIJKCXULKT-ZDUSSCGKSA-N 1 0 378.288 1.379 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@@H]1NC(=O)CCNC(=O)Nc1ccc(Br)cc1 ZINC000843460256 655395402 /nfs/dbraw/zinc/39/54/02/655395402.db2.gz GXUVQTGSPGYDSE-GWCFXTLKSA-N 1 0 380.246 1.188 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)Nc2cc(N(C)C)cc[nH+]2)s1 ZINC000821853004 655436103 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C=CCOCC(=O)N[C@H]1CC[N@H+](Cc2ccc(-c3nn[nH]n3)s2)[C@H](C)C1 ZINC001573342973 947550427 /nfs/dbraw/zinc/55/04/27/947550427.db2.gz HVKGABLOZHWGPT-OLZOCXBDSA-N 1 0 376.486 1.600 20 30 GDEDRO C=CCOCC(=O)N[C@H]1CCCC[C@H]1C[NH2+]Cc1ccccc1-c1nn[nH]n1 ZINC001573343414 947556859 /nfs/dbraw/zinc/55/68/59/947556859.db2.gz OZICZIGWDYJUFQ-WMZOPIPTSA-N 1 0 384.484 1.834 20 30 GDEDRO C=CCOCC(=O)N[C@@H]1C[C@@H]([NH2+]Cc2ccc(-c3nn[nH]n3)s2)C12CCC2 ZINC001573343578 947560635 /nfs/dbraw/zinc/56/06/35/947560635.db2.gz QNIOZKQUSRRACY-HUUCEWRRSA-N 1 0 388.497 1.648 20 30 GDEDRO C=CCOCC(=O)N[C@@H]1CC[C@@H]2CN(c3cc[nH+]cc3-c3nn[nH]n3)C[C@@H]2C1 ZINC001573343814 947564740 /nfs/dbraw/zinc/56/47/40/947564740.db2.gz SWGLMNGCGHGOOD-QLFBSQMISA-N 1 0 383.456 1.185 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)NC[C@H](C)[N@H+](C)Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001573351314 947612790 /nfs/dbraw/zinc/61/27/90/947612790.db2.gz QHBYTOODAOJRLJ-QEORTHHSSA-N 1 0 388.447 1.533 20 30 GDEDRO 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C[C@@H](CNC(=O)c1cc(C#N)c[nH]1)C[NH2+]Cc1ccc(-c2nn[nH]n2)c(F)c1 ZINC001575081180 951719435 /nfs/dbraw/zinc/71/94/35/951719435.db2.gz PEYPQLOVQIBTSW-LLVKDONJSA-N 1 0 382.403 1.361 20 30 GDEDRO C[C@@H](CNC(=O)c1c[nH]c(C#N)c1)C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1F ZINC001575091385 951775305 /nfs/dbraw/zinc/77/53/05/951775305.db2.gz SGBCHWJBDGESER-LLVKDONJSA-N 1 0 382.403 1.361 20 30 GDEDRO C[N@H+](Cc1ccccc1-c1nn[nH]n1)[C@H]1CCN(C(=O)c2c[nH]c(C#N)c2)C1 ZINC001571119886 952496855 /nfs/dbraw/zinc/49/68/55/952496855.db2.gz HEHKHGSBTRBPJI-INIZCTEOSA-N 1 0 376.424 1.413 20 30 GDEDRO N#Cc1c[nH]c(C(=O)N[C@H]2C[C@@H]([NH2+]Cc3ccc(F)c(-c4nn[nH]n4)c3)C2)c1 ZINC001571154722 952689326 /nfs/dbraw/zinc/68/93/26/952689326.db2.gz AGTLNXHXJMWLFL-BETUJISGSA-N 1 0 380.387 1.256 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC[C@H]2[C@@H]1CC[N@@H+]2Cc1ccc(-c2nn[nH]n2)c(F)c1 ZINC001571229469 953169663 /nfs/dbraw/zinc/16/96/63/953169663.db2.gz FWBLVWUKMDHRQW-DQYPLSBCSA-N 1 0 383.431 1.731 20 30 GDEDRO 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/nfs/dbraw/zinc/98/47/90/531984790.db2.gz DPDGWIPLBLSHLA-UHFFFAOYSA-N 1 0 388.555 1.903 20 30 GDEDRO C[NH+](C)CC[C@](C)(O)CNC(=O)COc1ccc(C#N)c(Br)c1 ZINC000420005031 531995908 /nfs/dbraw/zinc/99/59/08/531995908.db2.gz XBBKJCHOZLFNJS-INIZCTEOSA-N 1 0 384.274 1.518 20 30 GDEDRO N#CCN1CCC([NH2+]Cc2ccc(S(N)(=O)=O)c(Br)c2)CC1 ZINC000602537241 532079943 /nfs/dbraw/zinc/07/99/43/532079943.db2.gz BNIOZQKFOJHPHE-UHFFFAOYSA-N 1 0 387.303 1.174 20 30 GDEDRO N#CCCC[C@@H]([NH3+])C(=O)N[C@H]1CCN(c2cccc(Br)c2)C1=O ZINC000602543914 532080055 /nfs/dbraw/zinc/08/00/55/532080055.db2.gz CMCSGAYEAJBQEU-KGLIPLIRSA-N 1 0 379.258 1.692 20 30 GDEDRO CN(Cc1ccccc1Br)C(=O)CCNC(=O)[C@H]([NH3+])CCCC#N ZINC000424145606 532084347 /nfs/dbraw/zinc/08/43/47/532084347.db2.gz VEHCDEZUJRWXNT-OAHLLOKOSA-N 1 0 395.301 1.935 20 30 GDEDRO N#Cc1ncn(CC[NH2+]Cc2ccc(Br)cc2N2CCOCC2)n1 ZINC000285665195 532103010 /nfs/dbraw/zinc/10/30/10/532103010.db2.gz ZGTVNUHCISCGBC-UHFFFAOYSA-N 1 0 391.273 1.539 20 30 GDEDRO N#Cc1ccc(NC(=O)N2CCN([C@H]3CC[NH2+]C3)CC2)cc1Br ZINC000332385864 532183857 /nfs/dbraw/zinc/18/38/57/532183857.db2.gz IMBBTIXODVCCRZ-AWEZNQCLSA-N 1 0 378.274 1.832 20 30 GDEDRO CC[N@@H+]1CCC[C@H]1CNC(=O)C(=O)Nc1ccc(C#N)c(Br)c1 ZINC000287484312 532217602 /nfs/dbraw/zinc/21/76/02/532217602.db2.gz FQIMJPDBUAQXCG-ZDUSSCGKSA-N 1 0 379.258 1.860 20 30 GDEDRO C=CC[C@H](CO)C[NH2+][C@H](C)c1ccc(Br)c(S(N)(=O)=O)c1 ZINC000430698437 532255138 /nfs/dbraw/zinc/25/51/38/532255138.db2.gz VFBUMGWJHMJJRM-MNOVXSKESA-N 1 0 377.304 1.932 20 30 GDEDRO C[C@H]([NH2+]CCS(=O)(=O)c1ccc(C#N)cn1)c1ccc([S@](C)=O)cc1 ZINC000289973188 532334823 /nfs/dbraw/zinc/33/48/23/532334823.db2.gz QFHDTQCLAKJQMG-RZFZLAGVSA-N 1 0 377.491 1.815 20 30 GDEDRO C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)N[C@H]1CC[N@@H+](CCOC)C1 ZINC000735419849 599613554 /nfs/dbraw/zinc/61/35/54/599613554.db2.gz IYEWSNVHGFKNBE-KRWDZBQOSA-N 1 0 385.472 1.285 20 30 GDEDRO C[NH+](C)CCN(Cc1ccc(-c2nn[nH]n2)cc1)C(=O)Cc1cccc(C#N)c1 ZINC000821586462 606511583 /nfs/dbraw/zinc/51/15/83/606511583.db2.gz YUPVQBDVBWUMOL-UHFFFAOYSA-N 1 0 389.463 1.871 20 30 GDEDRO C=CCNc1ncc(C(=O)Nc2n[nH]c(CCC[NH2+]C)c2-c2nn[nH]n2)s1 ZINC000823926000 608019358 /nfs/dbraw/zinc/01/93/58/608019358.db2.gz VDOKGRIRLQWJRA-UHFFFAOYSA-N 1 0 388.461 1.049 20 30 GDEDRO C[C@@H]1CCCN(C(=[NH2+])NCCNS(=O)(=O)c2ccc(F)cc2Cl)C1 ZINC000261705204 645115574 /nfs/dbraw/zinc/11/55/74/645115574.db2.gz IHKZTHHCFMCPDU-LLVKDONJSA-N 1 0 376.885 1.804 20 30 GDEDRO CC[NH+]=C(NC[C@@H]1CCN(S(C)(=O)=O)C1)N1CCS[C@@H](C(C)C)C1 ZINC000261860501 645118790 /nfs/dbraw/zinc/11/87/90/645118790.db2.gz ZGTHGRUBZXCETI-LSDHHAIUSA-N 1 0 376.592 1.307 20 30 GDEDRO C[NH+]=C(NCCOc1ccc(F)cc1F)N1CCS(=O)(=O)C(C)(C)C1 ZINC000261954181 645119758 /nfs/dbraw/zinc/11/97/58/645119758.db2.gz IFPXJFRIKQVWPK-UHFFFAOYSA-N 1 0 375.441 1.428 20 30 GDEDRO CCC[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N1CCSC2(CCOCC2)C1 ZINC000262372955 645129149 /nfs/dbraw/zinc/12/91/49/645129149.db2.gz IYXGGTJSNTWBMQ-HNNXBMFYSA-N 1 0 389.587 1.375 20 30 GDEDRO C[C@@H]1C[C@H]([NH+]=C(NCc2cccs2)NC[C@H]2CCS(=O)(=O)C2)CCO1 ZINC000262466476 645131567 /nfs/dbraw/zinc/13/15/67/645131567.db2.gz YIWIQWISFOSWDO-RBSFLKMASA-N 1 0 385.555 1.786 20 30 GDEDRO C[C@H]1CN(C(=[NH2+])NCc2ccc(Br)cc2N2CCOCC2)CCO1 ZINC000262456288 645131571 /nfs/dbraw/zinc/13/15/71/645131571.db2.gz LEUFCDFATQCFCN-ZDUSSCGKSA-N 1 0 397.317 1.821 20 30 GDEDRO C[NH+]=C(NCCN1CCOCC1)NCC1(c2ccccc2Br)CC1 ZINC000304591997 645239406 /nfs/dbraw/zinc/23/94/06/645239406.db2.gz VQMSWBFKGRIOLU-UHFFFAOYSA-N 1 0 395.345 1.978 20 30 GDEDRO CC[N@@H+]1C[C@]2(C[C@@H](O)[C@H](NS(=O)(=O)c3ccc(C#N)s3)C2)[C@@H]1C(C)C ZINC000920301853 660269212 /nfs/dbraw/zinc/26/92/12/660269212.db2.gz GTMCVCPLOYOEFG-JHNDHUHGSA-N 1 0 383.539 1.768 20 30 GDEDRO C[C@@H]1CC[N@H+](C)CCN1C(=O)C(=O)Nc1ccc(C#N)c(Br)c1 ZINC000500040408 648097471 /nfs/dbraw/zinc/09/74/71/648097471.db2.gz ZKMMZRSSCINNSG-LLVKDONJSA-N 1 0 379.258 1.812 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)NCCC[N@H+]2CCC[C@@H](C(N)=O)C2)c(Cl)c1 ZINC000503500986 648189111 /nfs/dbraw/zinc/18/91/11/648189111.db2.gz CEZVQNSKFIQTCH-CYBMUJFWSA-N 1 0 384.889 1.077 20 30 GDEDRO N#Cc1cc(S(=O)(=O)N2CCC(CO[C@H]3CC[NH2+]C3)CC2)ccc1Cl ZINC000528058671 648710457 /nfs/dbraw/zinc/71/04/57/648710457.db2.gz BJCRODNEFPZIDL-HNNXBMFYSA-N 1 0 383.901 1.991 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2CC[C@H]3CC[NH2+][C@@H]3C2)cc1Br ZINC000591304619 652160624 /nfs/dbraw/zinc/16/06/24/652160624.db2.gz LJTHEQFCOGDHLQ-QMTHXVAHSA-N 1 0 377.242 1.470 20 30 GDEDRO C[N@@H+]1CCC[C@@H](NC(=O)C2CN(c3ccc(Br)cc3C#N)C2)C1 ZINC000592759337 652202408 /nfs/dbraw/zinc/20/24/08/652202408.db2.gz XFXOTDLDNFIFRF-OAHLLOKOSA-N 1 0 377.286 1.967 20 30 GDEDRO CN1CC[NH+](CC2CN(C(=O)c3ccc(Br)cc3C#N)C2)CC1 ZINC000597694197 652457147 /nfs/dbraw/zinc/45/71/47/652457147.db2.gz JTBUSIIWAXEULS-UHFFFAOYSA-N 1 0 377.286 1.640 20 30 GDEDRO O=C(NCC[NH2+]Cc1ccccc1I)C1N=CC=CC1=O ZINC000733333040 654506929 /nfs/dbraw/zinc/50/69/29/654506929.db2.gz GTBXECQTPOGMBA-CCEZHUSRSA-N 1 0 397.216 1.907 20 30 GDEDRO C=C(C)COCC[NH2+][C@H](C)c1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1 ZINC000773057050 654579272 /nfs/dbraw/zinc/57/92/72/654579272.db2.gz CAECVDDMLNIWFH-CQSZACIVSA-N 1 0 390.527 1.656 20 30 GDEDRO CC[NH+](CC)CCN1C(=O)C(=Nn2cnnc2)c2cc(Br)ccc21 ZINC000750911228 654863974 /nfs/dbraw/zinc/86/39/74/654863974.db2.gz PAIIFHSBOZCZBB-UHFFFAOYSA-N 1 0 391.273 1.981 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)N[C@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000789651375 655030402 /nfs/dbraw/zinc/03/04/02/655030402.db2.gz GIWRUDXXRUKVCX-HNNXBMFYSA-N 1 0 380.286 1.792 20 30 GDEDRO CC(C)(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)N[C@H]2C[NH2+]C[C@@H]2C#N)c1 ZINC000834480723 655069857 /nfs/dbraw/zinc/06/98/57/655069857.db2.gz VICLVHQFAYJXDT-HZMBPMFUSA-N 1 0 384.889 1.258 20 30 GDEDRO CC1CCN(S(=O)(=O)c2ccc(C(=O)N[C@H]3C[NH2+]C[C@@H]3C#N)s2)CC1 ZINC000834484619 655070144 /nfs/dbraw/zinc/07/01/44/655070144.db2.gz KYGDATIPAYULHL-STQMWFEESA-N 1 0 382.511 1.010 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 ZINC000834517693 655071718 /nfs/dbraw/zinc/07/17/18/655071718.db2.gz YHANBDSKFFYSII-UGFHNGPFSA-N 1 0 381.263 1.826 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)NC[C@@H](O)COc1cccc(Cl)c1Cl ZINC000838622825 655221033 /nfs/dbraw/zinc/22/10/33/655221033.db2.gz PIHFJRGANYWDNT-CYBMUJFWSA-N 1 0 388.295 1.987 20 30 GDEDRO C#CCNC(=O)CC[NH+]1CCN(Cc2ccc(Br)c(F)c2)CC1 ZINC000815061874 655284544 /nfs/dbraw/zinc/28/45/44/655284544.db2.gz KUDBBNFARSWDKJ-UHFFFAOYSA-N 1 0 382.277 1.845 20 30 GDEDRO C#CC[N@@H+](C)CCCNS(=O)(=O)c1cc(Cl)cc(C(=O)OC)c1OC ZINC000815082222 655285753 /nfs/dbraw/zinc/28/57/53/655285753.db2.gz GHRNMHFMJRBVAR-UHFFFAOYSA-N 1 0 388.873 1.369 20 30 GDEDRO COCCOc1ccc(Br)cc1NC(=O)N[C@@H]1C[NH2+]C[C@@H]1C#N ZINC000841175822 655312152 /nfs/dbraw/zinc/31/21/52/655312152.db2.gz HPNMJEVGPPVNSW-GXFFZTMASA-N 1 0 383.246 1.707 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@H]1NC(=O)CCNC(=O)Nc1ccc(Br)cc1 ZINC000843460257 655395321 /nfs/dbraw/zinc/39/53/21/655395321.db2.gz GXUVQTGSPGYDSE-GXFFZTMASA-N 1 0 380.246 1.188 20 30 GDEDRO C#C[C@H](NC(=O)NCC1(O)CC[NH+](C)CC1)c1ccc(Br)cc1 ZINC000820617429 655413064 /nfs/dbraw/zinc/41/30/64/655413064.db2.gz RIYXVJPDAFJRCY-HNNXBMFYSA-N 1 0 380.286 1.879 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[NH+]([C@H](C)CC)CC2)s1 ZINC000823410625 655462834 /nfs/dbraw/zinc/46/28/34/655462834.db2.gz XHKTUSAFYKSEBA-CQSZACIVSA-N 1 0 385.555 1.698 20 30 GDEDRO COC(=O)[C@@H](NC(=O)C#CC1CC[NH2+]CC1)c1ccccc1Br ZINC000852908458 655627518 /nfs/dbraw/zinc/62/75/18/655627518.db2.gz XVODCWHDSDZVAR-INIZCTEOSA-N 1 0 379.254 1.782 20 30 GDEDRO N#Cc1ccc(Br)c(C[NH2+][C@H]2CCN(CCN3CCOCC3)C2)c1 ZINC000921747480 656405163 /nfs/dbraw/zinc/40/51/63/656405163.db2.gz PEVVMYGJXJKBBY-KRWDZBQOSA-N 1 0 393.329 1.817 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[C@H]([NH+]3CCCC3)C2)s1 ZINC000874299887 656460993 /nfs/dbraw/zinc/46/09/93/656460993.db2.gz CXRKEUZCUICCCF-AWEZNQCLSA-N 1 0 383.539 1.452 20 30 GDEDRO C=C(Cl)C[C@H]([NH3+])C(=O)N1CCN(S(=O)(=O)N(C)C2CCCCC2)CC1 ZINC000876599720 656616752 /nfs/dbraw/zinc/61/67/52/656616752.db2.gz IZQVAQGOQYIEPK-HNNXBMFYSA-N 1 0 392.953 1.110 20 30 GDEDRO C=C(Cl)C[C@@H]([NH3+])C(=O)N1CCN(S(=O)(=O)c2cc(C)sc2C)CC1 ZINC000876625843 656619208 /nfs/dbraw/zinc/61/92/08/656619208.db2.gz GVCFGNUWFAPQAJ-CYBMUJFWSA-N 1 0 391.946 1.668 20 30 GDEDRO C=C(Cl)C[C@H]([NH3+])C(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1 ZINC000876710247 656625994 /nfs/dbraw/zinc/62/59/94/656625994.db2.gz FYANHZNPJPUURB-AWEZNQCLSA-N 1 0 385.295 1.893 20 30 GDEDRO C=C(Cl)C[C@H]([NH3+])C(=O)NCc1ccccc1CS(=O)(=O)N1CCCC1 ZINC000876902133 656638592 /nfs/dbraw/zinc/63/85/92/656638592.db2.gz MTTAMBHNQMZBGB-INIZCTEOSA-N 1 0 385.917 1.698 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@H]2CC[NH2+]C3(CCC3)C2)s1 ZINC000876936931 656641450 /nfs/dbraw/zinc/64/14/50/656641450.db2.gz YYRKYCSVNQSGNF-ZDUSSCGKSA-N 1 0 383.539 1.546 20 30 GDEDRO N#Cc1ccc(NC(=O)CC[N@@H+]2CC[C@@H]3CS(=O)(=O)C[C@H]3C2)cc1Cl ZINC000879934849 656843514 /nfs/dbraw/zinc/84/35/14/656843514.db2.gz YHUWSDTXTKYLSU-ZIAGYGMSSA-N 1 0 381.885 1.907 20 30 GDEDRO C=C(Cl)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CO)C[NH+]1CCCC1 ZINC000879991354 656851461 /nfs/dbraw/zinc/85/14/61/656851461.db2.gz WQBZEAZLHJPKTN-ZIAGYGMSSA-N 1 0 375.897 1.595 20 30 GDEDRO C#CCN(C(=O)C(=O)NCc1ccccc1Br)C1CC[NH+](C)CC1 ZINC000929329229 656960370 /nfs/dbraw/zinc/96/03/70/656960370.db2.gz AHRIPYDSIRAJIR-UHFFFAOYSA-N 1 0 392.297 1.621 20 30 GDEDRO C#CCN(C(=O)C(=O)NCc1cc(Br)cs1)C1CC[NH+](C)CC1 ZINC000929545177 656971497 /nfs/dbraw/zinc/97/14/97/656971497.db2.gz OBNAHWOEZMUBMD-UHFFFAOYSA-N 1 0 398.326 1.683 20 30 GDEDRO C#CCN(C(=O)C(=O)NCCSCCC(F)(F)F)C1CC[NH+](C)CC1 ZINC000931142893 657073229 /nfs/dbraw/zinc/07/32/29/657073229.db2.gz TUDJYDFHRZUZBZ-UHFFFAOYSA-N 1 0 379.448 1.344 20 30 GDEDRO N#Cc1nc(NC(=O)NC[C@H]2C[N@@H+]3CCC[C@H]3CO2)ccc1Br ZINC000883084312 657268705 /nfs/dbraw/zinc/26/87/05/657268705.db2.gz NXCZPKSSSXCHLW-QWRGUYRKSA-N 1 0 380.246 1.700 20 30 GDEDRO N#CC1(C[C@H](O)C[NH2+][C@H](CO)c2ccccc2I)CC1 ZINC000934826363 657379716 /nfs/dbraw/zinc/37/97/16/657379716.db2.gz KUYRAMQDITUKBK-SMDDNHRTSA-N 1 0 386.233 1.969 20 30 GDEDRO C#CCC1([NH2+]Cc2ccc(S(N)(=O)=O)c(Br)c2)CCOCC1 ZINC000886379290 657646983 /nfs/dbraw/zinc/64/69/83/657646983.db2.gz VJQFRSXMCALLCU-UHFFFAOYSA-N 1 0 387.299 1.759 20 30 GDEDRO N#Cc1cccc(S(=O)(=O)CC[NH2+]C[C@@H]2CCCN2CC(F)(F)F)c1 ZINC000905566449 659465807 /nfs/dbraw/zinc/46/58/07/659465807.db2.gz WJLRYUHFTAGJPR-AWEZNQCLSA-N 1 0 375.416 1.948 20 30 GDEDRO C=CCCC[C@@H]([NH3+])C(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 ZINC000912055805 660025900 /nfs/dbraw/zinc/02/59/00/660025900.db2.gz FDNNBQJVNOKYNL-OAHLLOKOSA-N 1 0 385.917 1.857 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)CCN1C(=O)COc2cc(Br)ccc21 ZINC000913516857 660085024 /nfs/dbraw/zinc/08/50/24/660085024.db2.gz JMGAXIAZSLNHSP-UHFFFAOYSA-N 1 0 394.269 1.246 20 30 GDEDRO CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1CCN2CC[NH2+]C[C@H]2C1 ZINC001164398720 718836190 /nfs/dbraw/zinc/83/61/90/718836190.db2.gz KEOATWQNPSKIMG-LBPRGKRZSA-N 1 0 399.829 1.422 20 30 GDEDRO CNC(=O)C[N@@H+]1CCCC12CCN(c1ccc(C3(C#N)CCOCC3)cn1)CC2 ZINC001164690036 719737444 /nfs/dbraw/zinc/73/74/44/719737444.db2.gz QIZKYWRMQPJFSM-UHFFFAOYSA-N 1 0 397.523 1.834 20 30 GDEDRO Cn1nnc2c1CCN(c1ncc(C#N)cc1F)[C@H]2COCC[NH+]1CCCC1 ZINC001164715186 720190226 /nfs/dbraw/zinc/19/02/26/720190226.db2.gz JRIAROJRAMDXIW-KRWDZBQOSA-N 1 0 385.447 1.437 20 30 GDEDRO Cc1cc(C#N)cc(N2CCc3c(nnn3C)[C@@H]2COCC[NH+]2CCCC2)n1 ZINC001164715179 720202077 /nfs/dbraw/zinc/20/20/77/720202077.db2.gz JNTMZOMINKWLMX-SFHVURJKSA-N 1 0 381.484 1.606 20 30 GDEDRO Cc1nc(C#N)cc(N2CCc3c(nnn3C)[C@H]2COCC[NH+]2CCCC2)n1 ZINC001164716442 720205659 /nfs/dbraw/zinc/20/56/59/720205659.db2.gz CWHIGMRDHLASSA-QGZVFWFLSA-N 1 0 382.472 1.001 20 30 GDEDRO COC(=O)c1cc(C#N)cnc1N1CCc2ncc(C[NH+]3CCCC3)n2CC1 ZINC001164737030 720591836 /nfs/dbraw/zinc/59/18/36/720591836.db2.gz ZGXKIHFQXOWOHX-UHFFFAOYSA-N 1 0 380.452 1.595 20 30 GDEDRO COCC[N@@H+]1CCO[C@H]2CN(c3nc(Cl)c(C#N)cc3C#N)CC[C@H]2C1 ZINC001164856098 720853504 /nfs/dbraw/zinc/85/35/04/720853504.db2.gz OUCODIYGDBEWSW-BBRMVZONSA-N 1 0 375.860 1.652 20 30 GDEDRO CN(C)C(=O)C[N@@H+]1CCOCC2(CCN(c3nccc(F)c3C#N)CC2)C1 ZINC001164874437 721277130 /nfs/dbraw/zinc/27/71/30/721277130.db2.gz RRDLDNSJLRFKLF-UHFFFAOYSA-N 1 0 375.448 1.099 20 30 GDEDRO Cc1ccc(CC#N)c(N2CCC3(CC2)COCC[N@@H+](CC(=O)N(C)C)C3)n1 ZINC001164873869 721287098 /nfs/dbraw/zinc/28/70/98/721287098.db2.gz CFCYVRGQQIWOQP-UHFFFAOYSA-N 1 0 385.512 1.463 20 30 GDEDRO COc1cc(N2CC[C@]3(C2)CCC[C@H](C[NH+]2CCN(C)CC2)O3)ncc1C#N ZINC001164894659 721381602 /nfs/dbraw/zinc/38/16/02/721381602.db2.gz ZXKYFCWKLSOHJL-NQIIRXRSSA-N 1 0 385.512 1.727 20 30 GDEDRO N#Cc1c[nH]c2nc(N3CC[C@@H]4C[N@H+](Cc5cccnc5)CCO[C@@H]4C3)ncc12 ZINC001164982013 722134444 /nfs/dbraw/zinc/13/44/44/722134444.db2.gz QQSSJUFGCGTINF-VQIMIIECSA-N 1 0 389.463 1.952 20 30 GDEDRO N#Cc1ccc(C[NH2+][C@@H]2CCC[C@H](NC(=O)c3cc(-c4nn[nH]n4)c[nH]3)C2)cc1 ZINC001571298165 946207776 /nfs/dbraw/zinc/20/77/76/946207776.db2.gz 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SVNRXOUMRSMVEJ-UHFFFAOYSA-N 1 0 382.258 1.538 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)N(C)C1CC([NH3+])C1 ZINC000415792319 531531003 /nfs/dbraw/zinc/53/10/03/531531003.db2.gz SCKSBPQLBGWQMZ-UHFFFAOYSA-N 1 0 382.258 1.901 20 30 GDEDRO C[C@@H]1CCN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C[C@H]1C[NH3+] ZINC000415854699 531543841 /nfs/dbraw/zinc/54/38/41/531543841.db2.gz XBTHRBVLLLSPDK-ZYHUDNBSSA-N 1 0 379.258 1.703 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N[C@@H]2CC[C@@H]3C[NH2+]C[C@H]3C2)ccc1Br ZINC000415879203 531547993 /nfs/dbraw/zinc/54/79/93/531547993.db2.gz PDVZZPDDQRLOPI-RAIGVLPGSA-N 1 0 391.269 1.764 20 30 GDEDRO C[NH+](C)CCN1CCN(C(=O)Nc2ccc(C#N)c(Br)c2)CC1=O ZINC000593210319 531821883 /nfs/dbraw/zinc/82/18/83/531821883.db2.gz CCCXCUOJFGADLI-UHFFFAOYSA-N 1 0 394.273 1.558 20 30 GDEDRO CC(C)[NH+]1CCN(C2CCN(S(=O)(=O)c3ccc(C#N)s3)CC2)CC1 ZINC000369180409 531948137 /nfs/dbraw/zinc/94/81/37/531948137.db2.gz XIAMWYWOHCMWFF-UHFFFAOYSA-N 1 0 382.555 1.799 20 30 GDEDRO C[C@@H]1C[C@@H](NC(=O)C(=O)Nc2cccc(C#N)c2Br)CC[N@@H+]1C ZINC000419667971 531949387 /nfs/dbraw/zinc/94/93/87/531949387.db2.gz CPFQZSVGTFSHFF-PWSUYJOCSA-N 1 0 379.258 1.858 20 30 GDEDRO N#CC1(C[C@@H](O)C[NH2+]CCS(=O)(=O)c2ccc(Cl)cc2)CCOCC1 ZINC000600720777 532051829 /nfs/dbraw/zinc/05/18/29/532051829.db2.gz QLVIOENDNUWKHT-OAHLLOKOSA-N 1 0 386.901 1.775 20 30 GDEDRO N#Cc1cccc(S(=O)(=O)CC[NH2+]CCCn2cc(Br)cn2)c1 ZINC000323887922 532070962 /nfs/dbraw/zinc/07/09/62/532070962.db2.gz FDXJISAAFRHIER-UHFFFAOYSA-N 1 0 397.298 1.971 20 30 GDEDRO C[N@@H+]1CCN(CCNC(=O)CCn2cc(Br)ccc2=O)CC1(C)C ZINC000328705697 532091407 /nfs/dbraw/zinc/09/14/07/532091407.db2.gz LFGLKGMIWJJPHH-UHFFFAOYSA-N 1 0 399.333 1.983 20 30 GDEDRO C[NH+](C)C[C@@](C)(O)CNC(=O)c1sccc1S(=O)(=O)N1CCCCC1 ZINC000330376347 532120735 /nfs/dbraw/zinc/12/07/35/532120735.db2.gz HOSPJOPKWHEOPT-INIZCTEOSA-N 1 0 389.543 1.540 20 30 GDEDRO CCS(=O)(=O)C1CCN(C(=O)NCCC[NH+]2C[C@H](C)O[C@@H](C)C2)CC1 ZINC000331301414 532143754 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ZINC000261860459 645118184 /nfs/dbraw/zinc/11/81/84/645118184.db2.gz ZGDWPGJVRDRCBG-UHFFFAOYSA-N 1 0 388.379 1.844 20 30 GDEDRO CC[C@H]1CN(C(NCCN(C)S(=O)(=O)c2cccs2)=[NH+]C)CCS1 ZINC000261930767 645119440 /nfs/dbraw/zinc/11/94/40/645119440.db2.gz LOKMJJUJLWCKTI-ZDUSSCGKSA-N 1 0 390.600 1.771 20 30 GDEDRO [NH2+]=C(NCCCN1CCOCC1)NCCc1ccc(F)c(Br)c1 ZINC000303874357 645238581 /nfs/dbraw/zinc/23/85/81/645238581.db2.gz HDQFOAYQWLPSDS-UHFFFAOYSA-N 1 0 387.297 1.757 20 30 GDEDRO Cc1[nH]c(=O)sc1S(=O)(=O)NCCNC(=O)[C@H](C)[N@H+]1[C@H](C)CC[C@@H]1C ZINC000329891597 645335304 /nfs/dbraw/zinc/33/53/04/645335304.db2.gz ICMMMDBYDUJSRF-UMNHJUIQSA-N 1 0 390.531 1.653 20 30 GDEDRO N#CCCC[C@H]([NH3+])C(=O)N1CCNC(=O)[C@@H]1c1ccc(Br)cc1 ZINC000424178004 646161238 /nfs/dbraw/zinc/16/12/38/646161238.db2.gz VTHMOGAYXMEGKV-KBPBESRZSA-N 1 0 379.258 1.470 20 30 GDEDRO C[NH+](C)[C@]1(CNC(=O)C(=O)Nc2ccc(CC#N)cc2Cl)CCSC1 ZINC000453683469 647327466 /nfs/dbraw/zinc/32/74/66/647327466.db2.gz AJRUSVGMKGHZOC-KRWDZBQOSA-N 1 0 380.901 1.898 20 30 GDEDRO CCO[C@H](CNS(=O)(=O)c1ccc(C#N)c(Br)c1)C[NH+](C)C ZINC000921632852 660316930 /nfs/dbraw/zinc/31/69/30/660316930.db2.gz NSHLRRLMTSQCCV-GFCCVEGCSA-N 1 0 390.303 1.566 20 30 GDEDRO N#Cc1cc(Br)ccc1N1CCC[C@H](C(=O)N2CC[NH2+]CC2)C1 ZINC000574143251 651518692 /nfs/dbraw/zinc/51/86/92/651518692.db2.gz FVYUVVLUSACUNB-ZDUSSCGKSA-N 1 0 377.286 1.969 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2CC[C@@]3(CC[NH2+]C3)C2)cc1Br ZINC000591301923 652159737 /nfs/dbraw/zinc/15/97/37/652159737.db2.gz NBAWNIJQTVIIIA-MRXNPFEDSA-N 1 0 377.242 1.471 20 30 GDEDRO CN(CC(=O)Nc1ccc(Br)cn1)C(=O)[C@@H]([NH3+])CCCCC#N ZINC000594439519 652284756 /nfs/dbraw/zinc/28/47/56/652284756.db2.gz WRCUIJHHOMWVJK-LBPRGKRZSA-N 1 0 382.262 1.652 20 30 GDEDRO N#Cc1ccc(Cn2cc(CCN3CC[NH2+]CC3)nn2)c(Br)c1 ZINC000603243812 652688465 /nfs/dbraw/zinc/68/84/65/652688465.db2.gz OQZDNQOOLWJFMV-UHFFFAOYSA-N 1 0 375.274 1.408 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)Nc2ccc(Br)cn2)CC1 ZINC000772119876 654555971 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C#CC[N@H+](C)CCCNC(=O)C(=O)Nc1nc(-c2sccc2C)ns1 ZINC000839563674 655253389 /nfs/dbraw/zinc/25/33/89/655253389.db2.gz IUPFPJRJIRNXCX-UHFFFAOYSA-N 1 0 377.495 1.585 20 30 GDEDRO C#CCNC(=O)CC[N@@H+](CCC(=O)OC)Cc1cccc(Br)c1 ZINC000815100957 655287235 /nfs/dbraw/zinc/28/72/35/655287235.db2.gz NNXSYCKJMKZUNO-UHFFFAOYSA-N 1 0 381.270 1.954 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)C(=O)N1CCc2cc(Br)cc(F)c21 ZINC000815860926 655306534 /nfs/dbraw/zinc/30/65/34/655306534.db2.gz IMTPTVJQIPUXMA-UHFFFAOYSA-N 1 0 396.260 1.549 20 30 GDEDRO C#CC[N@H+](C)CCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000841523369 655336763 /nfs/dbraw/zinc/33/67/63/655336763.db2.gz BKHOIOPUUMHUEK-UHFFFAOYSA-N 1 0 379.360 1.847 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)[C@H]1CCCCN1S(=O)(=O)c1cccs1 ZINC000818606585 655377373 /nfs/dbraw/zinc/37/73/73/655377373.db2.gz YCAIKXLNXAUNNM-OAHLLOKOSA-N 1 0 383.539 1.363 20 30 GDEDRO CSCC[C@H]([NH3+])C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1 ZINC000843391380 655394213 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C=CCN(Cc1cccs1)C(=O)C(=O)N1C[C@H](C[NH3+])[C@H](C(F)(F)F)C1 ZINC000872185950 656319402 /nfs/dbraw/zinc/31/94/02/656319402.db2.gz QWOPKSBNFPNVDR-WCQYABFASA-N 1 0 375.416 1.858 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N(C)C2C[C@H]3CC[C@@H](C2)[NH2+]3)s1 ZINC000876789554 656630918 /nfs/dbraw/zinc/63/09/18/656630918.db2.gz ZEQBNILMTFEUKP-PBWFPOADSA-N 1 0 383.539 1.496 20 30 GDEDRO O=C(C#CC1CC[NH2+]CC1)N[C@H]1CCN(c2cccc(Br)c2)C1=O ZINC000877030474 656647723 /nfs/dbraw/zinc/64/77/23/656647723.db2.gz HZGKQHHKUQVMJS-INIZCTEOSA-N 1 0 390.281 1.674 20 30 GDEDRO C=C(C)C[NH+]1CCC(NC(=O)Cc2csc(S[C@H](C)C(N)=O)n2)CC1 ZINC000878751501 656746155 /nfs/dbraw/zinc/74/61/55/656746155.db2.gz ZMAYEJQYZRXVPY-GFCCVEGCSA-N 1 0 382.555 1.808 20 30 GDEDRO COCC[N@@H+]1CCC[C@H]1CNC(=O)Nc1ccc(Br)c(C#N)n1 ZINC000883086203 657268419 /nfs/dbraw/zinc/26/84/19/657268419.db2.gz OPOSIRMJYBLPMI-NSHDSACASA-N 1 0 382.262 1.948 20 30 GDEDRO C[NH+](C)CCCN(CCC#N)C(=O)c1c[nH]nc1I ZINC000896891109 658812443 /nfs/dbraw/zinc/81/24/43/658812443.db2.gz RCSCQBGQKFPGBL-UHFFFAOYSA-N 1 0 375.214 1.322 20 30 GDEDRO C=C(CC[NH+](C)C)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000899943636 659071233 /nfs/dbraw/zinc/07/12/33/659071233.db2.gz RBQWHVWUQUOGHD-UHFFFAOYSA-N 1 0 385.917 1.681 20 30 GDEDRO C=C(CC[NH+](C)C)C(=O)NCCc1ccc(S(=O)(=O)N(CC)CC)s1 ZINC000900577294 659123124 /nfs/dbraw/zinc/12/31/24/659123124.db2.gz WZPMFIYWKUGFEW-UHFFFAOYSA-N 1 0 387.571 1.945 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2C[C@@H](C)[N@H+](CC)[C@@H](C)C2)s1 ZINC000912026848 660024398 /nfs/dbraw/zinc/02/43/98/660024398.db2.gz KVAOLBPZVXCLSQ-OKILXGFUSA-N 1 0 385.555 1.696 20 30 GDEDRO C=CCN1C(=S)N=NC1c1sc(NC(=O)[C@H]2[C@@H]3CC[NH2+]C[C@@H]32)nc1C ZINC000912214383 660029687 /nfs/dbraw/zinc/02/96/87/660029687.db2.gz LFXUBKIHZKFQDT-VWYCJHECSA-N 1 0 376.511 1.979 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000913515417 660084734 /nfs/dbraw/zinc/08/47/34/660084734.db2.gz WYFQKMUONARYPX-UHFFFAOYSA-N 1 0 383.901 1.419 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)c1cccn2c(I)cnc12 ZINC000913519729 660085015 /nfs/dbraw/zinc/08/50/15/660085015.db2.gz MCMFSWLYULWIMF-UHFFFAOYSA-N 1 0 382.205 1.234 20 30 GDEDRO Cn1nnc2c1CCN(c1nccc(C#N)c1F)[C@@H]2COCC[NH+]1CCCC1 ZINC001164718825 720181502 /nfs/dbraw/zinc/18/15/02/720181502.db2.gz SBYZUTYBRRRRCO-MRXNPFEDSA-N 1 0 385.447 1.437 20 30 GDEDRO C[NH+]1CCC(CN2C(=O)CC[C@@H]3[C@H]2CCN3c2nc(Cl)cnc2C#N)CC1 ZINC001164818658 720303796 /nfs/dbraw/zinc/30/37/96/720303796.db2.gz AYTGIUOBIFJHKV-HZPDHXFCSA-N 1 0 388.903 1.913 20 30 GDEDRO COc1nc(N2CC[C@H]3[C@@H]2CCC(=O)N3CC2CC[NH+](C)CC2)ncc1C#N ZINC001164826749 720305466 /nfs/dbraw/zinc/30/54/66/720305466.db2.gz WJZNWWOBPUJPRK-IRXDYDNUSA-N 1 0 384.484 1.268 20 30 GDEDRO C[NH+]1CCC(CN2C(=O)CC[C@@H]3[C@H]2CCN3c2ncc(C#N)cc2C#N)CC1 ZINC001164823214 720306790 /nfs/dbraw/zinc/30/67/90/720306790.db2.gz PMMSZGWWYIJQDF-RTBURBONSA-N 1 0 378.480 1.736 20 30 GDEDRO COc1cc(C#N)nc(N2CC[C@H]3[C@H]2CCC(=O)N3CC2CC[NH+](C)CC2)c1 ZINC001164824608 720321814 /nfs/dbraw/zinc/32/18/14/720321814.db2.gz CHGASWCRLGPMCY-MOPGFXCFSA-N 1 0 383.496 1.873 20 30 GDEDRO COc1nc(N2CC[C@@H]3[C@H](C[C@@H](Cn4cccn4)[N@@H+]3C(C)C)C2)ncc1C#N ZINC001164838415 720521297 /nfs/dbraw/zinc/52/12/97/720521297.db2.gz QUJMLCKXOPSYEW-BPQIPLTHSA-N 1 0 381.484 1.931 20 30 GDEDRO CC(C)[N@@H+]1[C@H](Cn2cccn2)C[C@H]2CN(c3cnc(C#N)c(C#N)n3)CC[C@@H]21 ZINC001164840720 720615306 /nfs/dbraw/zinc/61/53/06/720615306.db2.gz QLGTYSVNMINXDW-BXWFABGCSA-N 1 0 376.468 1.794 20 30 GDEDRO CC(C)[N@@H+]1[C@H](Cn2cccn2)C[C@@H]2CN(c3cnc(C#N)c(C#N)n3)CC[C@@H]21 ZINC001164840724 720615882 /nfs/dbraw/zinc/61/58/82/720615882.db2.gz QLGTYSVNMINXDW-GJYPPUQNSA-N 1 0 376.468 1.794 20 30 GDEDRO COc1nc(N2CC[N@@H+]3C[C@H](OCc4cccnc4)C[C@H]3C2)c(F)cc1C#N ZINC001164877657 721134513 /nfs/dbraw/zinc/13/45/13/721134513.db2.gz PPURRWIEDWIIAN-DLBZAZTESA-N 1 0 383.427 1.976 20 30 GDEDRO CN1CC[NH+](C[C@@H]2CCC[C@@]3(CCN(c4nc(Cl)ncc4C#N)C3)O2)CC1 ZINC001164887902 721394491 /nfs/dbraw/zinc/39/44/91/721394491.db2.gz IUUCANHWFRYODX-LPHOPBHVSA-N 1 0 390.919 1.767 20 30 GDEDRO N#Cc1c[nH]c2nc(N3CC[C@H]4C[N@H+](Cc5cccnc5)CCO[C@@H]4C3)ncc12 ZINC001164982011 722133865 /nfs/dbraw/zinc/13/38/65/722133865.db2.gz QQSSJUFGCGTINF-QFBILLFUSA-N 1 0 389.463 1.952 20 30 GDEDRO C=C(Cl)C[N@H+]1C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2N(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1 ZINC001571285437 945916188 /nfs/dbraw/zinc/91/61/88/945916188.db2.gz DOSQWGZFSHAKGY-PCBIJLKTSA-N 1 0 387.875 1.730 20 30 GDEDRO C[C@@H]1CN(C(=O)c2ccc(C#N)[nH]2)C[C@H]1CCNc1cc[nH+]cc1-c1nn[nH]n1 ZINC001571302771 946313474 /nfs/dbraw/zinc/31/34/74/946313474.db2.gz BRPKCMJNBXFVTD-CHWSQXEVSA-N 1 0 391.439 1.094 20 30 GDEDRO N#Cc1cc(C(=O)N2CCCC[C@H]2CCNc2cc[nH+]cc2-c2nn[nH]n2)c[nH]1 ZINC001571303111 946327332 /nfs/dbraw/zinc/32/73/32/946327332.db2.gz LVNULEYOVLMPIH-HNNXBMFYSA-N 1 0 391.439 1.380 20 30 GDEDRO COc1ccc(C[NH2+][C@H]2CCN(C(=O)c3ccc(C#N)[nH]3)C2)cc1-c1nn[nH]n1 ZINC001571309603 946449357 /nfs/dbraw/zinc/44/93/57/946449357.db2.gz FNAKTUFASTWRFF-AWEZNQCLSA-N 1 0 392.423 1.079 20 30 GDEDRO COc1ccc(C[NH2+][C@H]2CCN(C(=O)c3ccc(-c4nn[nH]n4)[nH]3)C2)cc1C#N ZINC001571309683 946451593 /nfs/dbraw/zinc/45/15/93/946451593.db2.gz HRKUZSZOFQKRRZ-AWEZNQCLSA-N 1 0 392.423 1.079 20 30 GDEDRO COc1ccc(-c2nn[nH]n2)cc1C[NH2+][C@H]1CCN(C(=O)c2c[nH]c(C#N)c2)C1 ZINC001571309973 946459764 /nfs/dbraw/zinc/45/97/64/946459764.db2.gz QWDXTCYOBWKGEL-HNNXBMFYSA-N 1 0 392.423 1.079 20 30 GDEDRO C#CCCCCCC(=O)N1CC[C@@](C)(CNc2cc[nH+]cc2-c2nn[nH]n2)C1 ZINC001573281993 946683501 /nfs/dbraw/zinc/68/35/01/946683501.db2.gz DCANMEWQVHHERZ-FQEVSTJZSA-N 1 0 381.484 1.918 20 30 GDEDRO C#CCC[NH+]1CCC([C@@H]2CCCN(C(=O)c3c[nH]c(-c4nn[nH]n4)c3)C2)CC1 ZINC001573283665 946722876 /nfs/dbraw/zinc/72/28/76/946722876.db2.gz WNDCXGJUUGLYIR-MRXNPFEDSA-N 1 0 381.484 1.782 20 30 GDEDRO C#CCCCC(=O)NC[C@@H]1C[N@H+](Cc2ccc(OC)c(-c3nn[nH]n3)c2)C[C@H]1C ZINC001573284113 946738871 /nfs/dbraw/zinc/73/88/71/946738871.db2.gz ROEQSWOHHXGQPD-NVXWUHKLSA-N 1 0 396.495 1.863 20 30 GDEDRO C#CCO[C@H](C)C(=O)N1CCCC[C@@H]1CN(C)c1cc[nH+]cc1-c1nn[nH]n1 ZINC001573286328 946802113 /nfs/dbraw/zinc/80/21/13/946802113.db2.gz YYOHMFDMIQQGQR-HUUCEWRRSA-N 1 0 383.456 1.117 20 30 GDEDRO C#CCOCCC(=O)NCC1([NH2+]Cc2ccc(-c3nn[nH]n3)s2)CCCC1 ZINC001573287047 946826938 /nfs/dbraw/zinc/82/69/38/946826938.db2.gz KYKQFNSBXZZCLY-UHFFFAOYSA-N 1 0 388.497 1.487 20 30 GDEDRO C#CCO[C@@H](C)C(=O)NCC1([NH2+]Cc2ccc(-c3nn[nH]n3)s2)CCCC1 ZINC001573287083 946827296 /nfs/dbraw/zinc/82/72/96/946827296.db2.gz LPZKAAHITFPQMA-ZDUSSCGKSA-N 1 0 388.497 1.485 20 30 GDEDRO C#CCOCCC(=O)N[C@@H](C[NH2+]Cc1ccc(-c2nn[nH]n2)s1)C(C)(C)C ZINC001573287629 946843564 /nfs/dbraw/zinc/84/35/64/946843564.db2.gz OKWJZQZOEKFWRE-HNNXBMFYSA-N 1 0 390.513 1.589 20 30 GDEDRO C#Cc1ccc(C(=O)N(C)[C@H](C)C[NH2+]Cc2ccccc2-c2nn[nH]n2)nc1 ZINC001573290010 946898361 /nfs/dbraw/zinc/89/83/61/946898361.db2.gz SRZWRABEBSWLON-CQSZACIVSA-N 1 0 375.436 1.493 20 30 GDEDRO C#Cc1cncc(C(=O)NC[C@H]2CCC[N@@H+]2Cc2ccc(-c3nn[nH]n3)cc2)c1 ZINC001573291793 946922702 /nfs/dbraw/zinc/92/27/02/946922702.db2.gz IIVRCWRNRHYETH-LJQANCHMSA-N 1 0 387.447 1.637 20 30 GDEDRO C=C(Br)C[NH2+]C1CCN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)CC1 ZINC001573292788 946940044 /nfs/dbraw/zinc/94/00/44/946940044.db2.gz BYLULIVWXYIXGS-UHFFFAOYSA-N 1 0 380.250 1.298 20 30 GDEDRO C=C(Br)C[NH2+][C@H]1CCN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)[C@H]1C ZINC001573293209 946950843 /nfs/dbraw/zinc/95/08/43/946950843.db2.gz OUQKQYGYNKMZAH-UWVGGRQHSA-N 1 0 380.250 1.296 20 30 GDEDRO C=C(Br)C[NH2+][C@H]1C[C@H](CNC(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001573293418 946956521 /nfs/dbraw/zinc/95/65/21/946956521.db2.gz VWIXZJYTYKNYAJ-HOMQSWHASA-N 1 0 380.250 1.201 20 30 GDEDRO C=C(C)CCC(=O)NC[C@@]1(O)CC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2F)C1 ZINC001573294065 946976798 /nfs/dbraw/zinc/97/67/98/946976798.db2.gz SQQOKHCCGZETMY-IBGZPJMESA-N 1 0 388.447 1.415 20 30 GDEDRO C=C(Cl)C[N@@H+]1C[C@@H]2CC[C@H](NC(=O)c3c[nH]c(-c4nn[nH]n4)c3)C[C@H]2C1 ZINC001573294374 946985008 /nfs/dbraw/zinc/98/50/08/946985008.db2.gz ADEDPPXTVOAKOA-UBHSHLNASA-N 1 0 375.864 1.778 20 30 GDEDRO C[C@@H]1CN(c2nccnc2-c2nn[nH]n2)CC[N@@H+]1Cc1ccc(CC#N)cc1 ZINC000825000134 947031921 /nfs/dbraw/zinc/03/19/21/947031921.db2.gz MUUWILMJGQLMID-CQSZACIVSA-N 1 0 375.440 1.433 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)NC[C@@H](C)C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1 ZINC001573295960 947035150 /nfs/dbraw/zinc/03/51/50/947035150.db2.gz WUFFWCARHGCCIF-WBAXXEDZSA-N 1 0 384.484 1.690 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC2(CC[N@H+](Cc3ccccc3-c3nn[nH]n3)C2)CC1 ZINC001573567234 947041232 /nfs/dbraw/zinc/04/12/32/947041232.db2.gz KOZLXQHKECFKIO-HNNXBMFYSA-N 1 0 379.468 1.841 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC[C@@H](C[N@H+](C)Cc2ccc(F)c(-c3nn[nH]n3)c2)C1 ZINC001573567943 947060487 /nfs/dbraw/zinc/06/04/87/947060487.db2.gz VDVZHIOJONVWEV-ZFWWWQNUSA-N 1 0 385.447 1.836 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC[C@@]2(CC[N@H+](Cc3cccc(-c4nn[nH]n4)c3)C2)C1 ZINC001573568097 947065869 /nfs/dbraw/zinc/06/58/69/947065869.db2.gz XRTIIELDNHNGCD-YWZLYKJASA-N 1 0 379.468 1.841 20 30 GDEDRO C=CC(C)(C)C(=O)NCC1(Nc2cc(C)[nH+]cc2-c2nn[nH]n2)CCOCC1 ZINC001573305644 947158204 /nfs/dbraw/zinc/15/82/04/947158204.db2.gz SWLOJRHOZWQOOV-UHFFFAOYSA-N 1 0 385.472 1.282 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N[C@@H](C[NH2+]Cc1ccc(-c2nn[nH]n2)s1)C(C)(C)C ZINC001573309883 947214193 /nfs/dbraw/zinc/21/41/93/947214193.db2.gz PJTQNICPTCKTDM-KSSFIOAISA-N 1 0 392.529 1.876 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N1CCC[C@@H]1CN(C)c1cc(C)[nH+]cc1-c1nn[nH]n1 ZINC001573310340 947221251 /nfs/dbraw/zinc/22/12/51/947221251.db2.gz WRDNPAMVXBTCPI-KUHUBIRLSA-N 1 0 385.472 1.324 20 30 GDEDRO C[C@H](C#N)C(=O)NCc1ccc(CNc2cc[nH+]cc2-c2nn[nH]n2)cc1F ZINC001573586064 947278093 /nfs/dbraw/zinc/27/80/93/947278093.db2.gz YPVGREQDMLXGOS-LLVKDONJSA-N 1 0 380.387 1.211 20 30 GDEDRO C=CCC1(C(=O)NC[C@@H](CO)[NH2+]Cc2ccccc2-c2nn[nH]n2)CCCC1 ZINC001573325488 947360987 /nfs/dbraw/zinc/36/09/87/947360987.db2.gz CMOJRSHMTVVDPI-INIZCTEOSA-N 1 0 384.484 1.570 20 30 GDEDRO C=CCC1(C(=O)NCC[C@H](C)Nc2cc[nH+]cc2-c2nn[nH]n2)CCOCC1 ZINC001573326111 947369681 /nfs/dbraw/zinc/36/96/81/947369681.db2.gz LGRAEGKDAWPCDX-AWEZNQCLSA-N 1 0 385.472 1.363 20 30 GDEDRO C=CCCC(=O)N1CCC([C@@H]2OCC[C@H]2Nc2cc[nH+]cc2-c2nn[nH]n2)CC1 ZINC001573329733 947424887 /nfs/dbraw/zinc/42/48/87/947424887.db2.gz NWNLTZSPADAMCQ-MJGOQNOKSA-N 1 0 397.483 1.458 20 30 GDEDRO C=CCCOCC(=O)N1CCCC[C@@H]1C[NH2+]Cc1cccc(-c2nn[nH]n2)c1 ZINC001573336703 947509325 /nfs/dbraw/zinc/50/93/25/947509325.db2.gz QJVUTVBPRVOKSI-GOSISDBHSA-N 1 0 384.484 1.930 20 30 GDEDRO C=CCCOCC(=O)N1CC[C@](C)(C[NH2+]Cc2ccccc2-c2nn[nH]n2)C1 ZINC001573337022 947514637 /nfs/dbraw/zinc/51/46/37/947514637.db2.gz SRTOPIVMDKURAM-HXUWFJFHSA-N 1 0 384.484 1.788 20 30 GDEDRO C=CCOCC(=O)NC1CCC([NH2+]Cc2cc(-c3nn[nH]n3)ccc2F)CC1 ZINC001573343256 947554671 /nfs/dbraw/zinc/55/46/71/947554671.db2.gz LQVPFSXCAZRESE-UHFFFAOYSA-N 1 0 388.447 1.725 20 30 GDEDRO C=CCOCC(=O)NC[C@H]1CCCC[N@H+]1Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001573343648 947562925 /nfs/dbraw/zinc/56/29/25/947562925.db2.gz RNBAKHDPHPOZKQ-MRXNPFEDSA-N 1 0 388.447 1.679 20 30 GDEDRO C=CCOCC[N@@H+]1CC[C@H]2[C@@H](CCCN2C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1 ZINC001573349153 947591767 /nfs/dbraw/zinc/59/17/67/947591767.db2.gz ZIXOFPGOMBYRGR-YOEHRIQHSA-N 1 0 385.472 1.324 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H]1[C@H]2C[N@@H+](Cc3cc(-c4nn[nH]n4)ccc3F)C[C@H]21 ZINC001573351133 947610972 /nfs/dbraw/zinc/61/09/72/947610972.db2.gz KWMLHFWHTHFPGK-YONAWACDSA-N 1 0 398.442 1.143 20 30 GDEDRO C[C@H]1[C@H](NC(=O)c2cc(C#N)c[nH]2)CCC[N@@H+]1Cc1ccccc1-c1nn[nH]n1 ZINC001575883891 949829345 /nfs/dbraw/zinc/82/93/45/949829345.db2.gz HIZNMDRHXSUFOQ-SUMWQHHRSA-N 1 0 390.451 1.849 20 30 GDEDRO C[C@@H]1[C@@H]([NH2+]CC#Cc2ccccc2)CCN1C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001575902070 950252789 /nfs/dbraw/zinc/25/27/89/950252789.db2.gz RYKXIFWYLSCPCP-PBHICJAKSA-N 1 0 375.436 1.439 20 30 GDEDRO C[C@H](C[C@@H](C)[NH2+]Cc1ccc(-c2nn[nH]n2)cc1)NC(=O)c1ccc(C#N)[nH]1 ZINC001574528036 950923426 /nfs/dbraw/zinc/92/34/26/950923426.db2.gz KCGNSXYTHBEMHD-CHWSQXEVSA-N 1 0 378.440 1.753 20 30 GDEDRO C[C@@H](C[NH2+]Cc1cc(F)ccc1-c1nn[nH]n1)N(C)C(=O)c1ccc(C#N)[nH]1 ZINC001575078921 951685940 /nfs/dbraw/zinc/68/59/40/951685940.db2.gz BCDQLRCXGBFBMP-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@](C[NH2+]Cc1ccccc1-c1nn[nH]n1)(NC(=O)c1ccc(C#N)[nH]1)C1CC1 ZINC001575113976 951950696 /nfs/dbraw/zinc/95/06/96/951950696.db2.gz JPGWVSZLMPMEGS-HXUWFJFHSA-N 1 0 390.451 1.755 20 30 GDEDRO N#Cc1cc(C(=O)NC[C@H]2C[C@@H]([NH2+]Cc3ccccc3-c3nn[nH]n3)C2)c[nH]1 ZINC001571119405 952490644 /nfs/dbraw/zinc/49/06/44/952490644.db2.gz BBMNGUUCMDQSPE-JNSHFYNHSA-N 1 0 376.424 1.365 20 30 GDEDRO N#Cc1ccc(C(=O)N2CCC[C@@H]([NH2+]Cc3ccc(-c4nn[nH]n4)cc3)C2)[nH]1 ZINC001571121316 952519743 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SMQGVQWQBPFPLF-CYBMUJFWSA-N 1 0 383.283 1.930 20 30 GDEDRO C[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N(C)Cc1cc(Br)cn1C ZINC000261863298 531100713 /nfs/dbraw/zinc/10/07/13/531100713.db2.gz ZQFYNAAEPIDEJR-NSHDSACASA-N 1 0 391.335 1.230 20 30 GDEDRO CO[C@H]1CCN(S(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)[C@H](C[NH3+])C1 ZINC000262325968 531116686 /nfs/dbraw/zinc/11/66/86/531116686.db2.gz QZIUUTMSKGGTHL-RYUDHWBXSA-N 1 0 377.388 1.704 20 30 GDEDRO COC(=O)CS(=O)(=O)Cc1ccc(C[NH2+]Cc2ccc(C#N)s2)cc1 ZINC000151306639 531136219 /nfs/dbraw/zinc/13/62/19/531136219.db2.gz RKQSZAFPPBPMII-UHFFFAOYSA-N 1 0 378.475 1.997 20 30 GDEDRO C#CC[N@H+](C)CCCNc1cnn(-c2ccccn2)c(=O)c1Br ZINC000292807718 531380957 /nfs/dbraw/zinc/38/09/57/531380957.db2.gz NXIYOIBXUCFVIU-UHFFFAOYSA-N 1 0 376.258 1.757 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(C(=O)NC[C@]2([NH+](C)C)CCSC2)cc1 ZINC000267092212 531395486 /nfs/dbraw/zinc/39/54/86/531395486.db2.gz IQMJFKNMAGZQFO-QGZVFWFLSA-N 1 0 383.539 1.318 20 30 GDEDRO COCC[N@@H+]1CCC[C@@H]1CNC(=O)COc1cccc(Br)c1C#N ZINC000449845005 531478212 /nfs/dbraw/zinc/47/82/12/531478212.db2.gz YFPFRQCXQFFVFL-CYBMUJFWSA-N 1 0 396.285 1.927 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)NCCC[C@@H]2CCC[NH2+]2)cc1Br ZINC000415807640 531534281 /nfs/dbraw/zinc/53/42/81/531534281.db2.gz QTYWSUSMWIUEJF-LBPRGKRZSA-N 1 0 379.258 1.908 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)NC[C@@H]2CCC[C@H]([NH3+])C2)cc1Br ZINC000415805363 531534645 /nfs/dbraw/zinc/53/46/45/531534645.db2.gz IWJVDTAFMKKDCP-PWSUYJOCSA-N 1 0 379.258 1.893 20 30 GDEDRO CC[C@H]1CN(S(=O)(=O)c2ccc(CC#N)cc2Cl)CCN1C[C@@H](C)O ZINC000451274404 531579511 /nfs/dbraw/zinc/57/95/11/531579511.db2.gz XHDAOTKFSHVZKO-HIFRSBDPSA-N 1 0 385.917 1.872 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1[NH2+]CCS(=O)(=O)c1ccccc1S(=O)(=O)CCC ZINC000451614350 531646945 /nfs/dbraw/zinc/64/69/45/531646945.db2.gz QBOQULHEBRMSOV-CABCVRRESA-N 1 0 387.523 1.577 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2CCC3(CC[NH2+]3)CC2)ccc1Br ZINC000591580516 531724876 /nfs/dbraw/zinc/72/48/76/531724876.db2.gz KYIFNURPTUUXJI-UHFFFAOYSA-N 1 0 377.242 1.614 20 30 GDEDRO CCc1[nH]nc(C(=O)Nc2n[nH]c(CCC[NH2+]C)c2C#N)c1Br ZINC000562625259 531768346 /nfs/dbraw/zinc/76/83/46/531768346.db2.gz PHPVUANSWRWFEU-UHFFFAOYSA-N 1 0 380.250 1.734 20 30 GDEDRO C[NH+](C)CCOCCNC(=O)C1CN(c2ccc(Br)cc2C#N)C1 ZINC000592788994 531799933 /nfs/dbraw/zinc/79/99/33/531799933.db2.gz TZHXFWMHJJKNHL-UHFFFAOYSA-N 1 0 395.301 1.451 20 30 GDEDRO COC[C@@H](C)NC(=[NH2+])NCCOc1ccc(S(=O)(=O)C(F)(F)F)cc1 ZINC000270926813 531943058 /nfs/dbraw/zinc/94/30/58/531943058.db2.gz PAUPBHOSRGTIDD-SNVBAGLBSA-N 1 0 383.392 1.298 20 30 GDEDRO C[C@H]1CC[N@H+](C)CCN1C(=O)C(=O)Nc1cccc(C#N)c1Br ZINC000419692092 531957060 /nfs/dbraw/zinc/95/70/60/531957060.db2.gz FTFKWWDZPJOPOD-NSHDSACASA-N 1 0 379.258 1.812 20 30 GDEDRO CCOC(=O)N1CCC(NC(=[NH2+])NCCn2cc(Br)cn2)CC1 ZINC000284970218 532013282 /nfs/dbraw/zinc/01/32/82/532013282.db2.gz GCOLRWXZVUGFTN-UHFFFAOYSA-N 1 0 387.282 1.171 20 30 GDEDRO C[C@H]1C[C@H](NC(=O)N2CCO[C@H](C[NH+](C)C)C2)c2ccsc2S1(=O)=O ZINC000329620101 532107881 /nfs/dbraw/zinc/10/78/81/532107881.db2.gz MOFORHBJGJDRLT-SCRDCRAPSA-N 1 0 387.527 1.532 20 30 GDEDRO C[N@@H+]1CC[C@@H]2CCN(C(=O)C(=O)Nc3cccc(C#N)c3Br)[C@H]2C1 ZINC000332053645 532161217 /nfs/dbraw/zinc/16/12/17/532161217.db2.gz NRNRRQBLUSOXTR-RISCZKNCSA-N 1 0 391.269 1.812 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2CC[C@H]3C[NH2+]C[C@@H]3C2)cc1Br ZINC000332552658 532194609 /nfs/dbraw/zinc/19/46/09/532194609.db2.gz KROYKXABKPSIOW-NWDGAFQWSA-N 1 0 377.242 1.327 20 30 GDEDRO COCC[NH2+]CCCNC(=O)C(=O)Nc1ccc(C#N)c(Br)c1 ZINC000287681595 532233367 /nfs/dbraw/zinc/23/33/67/532233367.db2.gz ICJXJEXQXDFGCR-UHFFFAOYSA-N 1 0 383.246 1.002 20 30 GDEDRO C[NH+](C)C[C@](C)(O)CNS(=O)(=O)c1cc(Br)c(C#N)cc1F ZINC000289228366 532318853 /nfs/dbraw/zinc/31/88/53/532318853.db2.gz VBAMLELFFSJMQH-CYBMUJFWSA-N 1 0 394.266 1.051 20 30 GDEDRO C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)N[C@@H]1CC[N@@H+](CCOC)C1 ZINC000735419853 599613695 /nfs/dbraw/zinc/61/36/95/599613695.db2.gz IYEWSNVHGFKNBE-QGZVFWFLSA-N 1 0 385.472 1.285 20 30 GDEDRO N#Cc1ccc([C@@H](O)C[N@@H+]2CCCN(c3ccccc3-c3nn[nH]n3)CC2)cc1 ZINC000822825381 606854485 /nfs/dbraw/zinc/85/44/85/606854485.db2.gz CTVFDVDGGRJSHC-FQEVSTJZSA-N 1 0 389.463 1.984 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)N2CCO[C@H](c3cccc(-c4nn[nH]n4)c3)C2)CC1 ZINC000823850808 608080764 /nfs/dbraw/zinc/08/07/64/608080764.db2.gz UOEGDKHQRPIGOW-SFHVURJKSA-N 1 0 380.452 1.112 20 30 GDEDRO N#C[C@H](c1ccc(F)cc1)N1CCN(Cc2ccnc(-c3nn[nH]n3)c2)CC1 ZINC000826380127 609141621 /nfs/dbraw/zinc/14/16/21/609141621.db2.gz OIWXCAHLFODFLX-GOSISDBHSA-N 1 0 378.415 1.783 20 30 GDEDRO C[C@@H]1C[NH+]=C(NN=Cc2cccc(OCc3cccc(-c4nn[nH]n4)c3)c2)N1 ZINC000825007643 609519826 /nfs/dbraw/zinc/51/98/26/609519826.db2.gz ZVIZKQUJSMZKDV-CYBMUJFWSA-N 1 0 376.424 1.717 20 30 GDEDRO Cc1cc(Br)cn2cc(CC[NH2+]C[C@H](O)CN(C)CCC#N)nc12 ZINC000564202863 650751879 /nfs/dbraw/zinc/75/18/79/650751879.db2.gz DSDCHMSFQGMOSV-INIZCTEOSA-N 1 0 394.317 1.744 20 30 GDEDRO CC[NH+]=C(NCC1CCN(S(C)(=O)=O)CC1)N[C@@H]1CCC[C@@H](SC)C1 ZINC000261598528 645114584 /nfs/dbraw/zinc/11/45/84/645114584.db2.gz AOERIBUUHKPEME-HZPDHXFCSA-N 1 0 390.619 1.887 20 30 GDEDRO C[NH+]=C(NCC(=O)NC1CC1)N[C@@H]1CCN(c2ccccc2Br)C1 ZINC000262691927 645135795 /nfs/dbraw/zinc/13/57/95/645135795.db2.gz AEAAXIBYJAMKTA-CYBMUJFWSA-N 1 0 394.317 1.471 20 30 GDEDRO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)NC1CCC(C)(C)CC1 ZINC000262801050 645139473 /nfs/dbraw/zinc/13/94/73/645139473.db2.gz RCQSFXLBLSPRFF-UHFFFAOYSA-N 1 0 376.592 1.499 20 30 GDEDRO Cc1ccc(Br)c(S(=O)(=O)NCCNC(=[NH2+])N2CCC2)c1 ZINC000263204913 645149497 /nfs/dbraw/zinc/14/94/97/645149497.db2.gz XZFOZIYSMPIEBL-UHFFFAOYSA-N 1 0 375.292 1.056 20 30 GDEDRO CS(=O)(=O)N[C@@H]1CCCC[C@H]1[NH2+]CC(=O)Nc1cccc2nsnc21 ZINC000330255116 645350757 /nfs/dbraw/zinc/35/07/57/645350757.db2.gz PMCGVLDREMKDOG-GHMZBOCLSA-N 1 0 383.499 1.729 20 30 GDEDRO CN(C1CCN(C(=O)N[C@H](CC[NH+](C)C)C(C)(C)C)CC1)S(C)(=O)=O ZINC000330791436 645416818 /nfs/dbraw/zinc/41/68/18/645416818.db2.gz CWAGWDBNJZZHFP-OAHLLOKOSA-N 1 0 376.567 1.623 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)N1CC[C@@H]([NH2+]C)C1 ZINC000423237533 646120585 /nfs/dbraw/zinc/12/05/85/646120585.db2.gz UHXXMHONOUYKPD-CQSZACIVSA-N 1 0 398.276 1.923 20 30 GDEDRO CN(CC[NH+](C)C)c1ccc(Br)cc1NC(=O)C(=O)NCCC#N ZINC000425776593 646176927 /nfs/dbraw/zinc/17/69/27/646176927.db2.gz UOFULSMBXITQHG-UHFFFAOYSA-N 1 0 396.289 1.415 20 30 GDEDRO CC[N@@H+]1C[C@@]2(C[C@@H](O)[C@H](NS(=O)(=O)c3ccc(C#N)s3)C2)[C@H]1C(C)C ZINC000920301862 660269252 /nfs/dbraw/zinc/26/92/52/660269252.db2.gz GTMCVCPLOYOEFG-MUIFIZLQSA-N 1 0 383.539 1.768 20 30 GDEDRO N#Cc1cc(Br)cc(S(=O)(=O)N[C@@H]2C[C@H]2C2CC[NH2+]CC2)c1 ZINC000461898788 647503285 /nfs/dbraw/zinc/50/32/85/647503285.db2.gz HLZPZPVEJXHFLH-LSDHHAIUSA-N 1 0 384.299 1.987 20 30 GDEDRO CCO[C@@H](CNS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1)C[NH+](C)C ZINC000921642665 660318363 /nfs/dbraw/zinc/31/83/63/660318363.db2.gz LUYWLVBHMVHLQY-LBPRGKRZSA-N 1 0 379.404 1.822 20 30 GDEDRO C=CCN1CC[C@@H]([N@H+](C)C[C@H](O)COc2ccc(Br)cc2)C1=O ZINC000499938578 648096342 /nfs/dbraw/zinc/09/63/42/648096342.db2.gz ZTYFXJPTGNFRBX-GOEBONIOSA-N 1 0 383.286 1.908 20 30 GDEDRO C[C@@H]1CC[N@H+](CCNC(=O)C(=O)Nc2cccc(C#N)c2Br)C1 ZINC000571746293 651081661 /nfs/dbraw/zinc/08/16/61/651081661.db2.gz LXJHNWKMANYUJE-LLVKDONJSA-N 1 0 379.258 1.717 20 30 GDEDRO Cc1cc(Br)ccc1NC(=O)C[NH2+]C[C@H](O)CN(C)CCC#N ZINC000584465041 652071515 /nfs/dbraw/zinc/07/15/15/652071515.db2.gz QLVNTDVTVIQBFP-AWEZNQCLSA-N 1 0 383.290 1.492 20 30 GDEDRO CN1CC[NH+](CC2(C)CCN(S(=O)(=O)c3ccsc3C#N)CC2)CC1 ZINC000593576072 652218930 /nfs/dbraw/zinc/21/89/30/652218930.db2.gz MDKIMBOCYJNJNU-UHFFFAOYSA-N 1 0 382.555 1.658 20 30 GDEDRO C[C@@H](O)C[N@@H+]1CCN(C(=O)Cc2ccc(Br)cc2C#N)[C@@H](C)C1 ZINC000593618185 652224943 /nfs/dbraw/zinc/22/49/43/652224943.db2.gz HCNBYRXXWLNQBE-QWHCGFSZSA-N 1 0 380.286 1.777 20 30 GDEDRO N#Cc1cc(Br)ccc1CC(=O)N1CC[C@H]([N@@H+]2CC[C@H](O)C2)C1 ZINC000599939033 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C=C(Br)C[NH2+]C1CC(CNC(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001573292414 946934091 /nfs/dbraw/zinc/93/40/91/946934091.db2.gz VWIXZJYTYKNYAJ-UHFFFAOYSA-N 1 0 380.250 1.201 20 30 GDEDRO C=C(Br)C[NH2+]C[C@H]1CCN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1 ZINC001573292799 946940415 /nfs/dbraw/zinc/94/04/15/946940415.db2.gz CKQFQUDAEOZEBE-SNVBAGLBSA-N 1 0 380.250 1.155 20 30 GDEDRO C=C(Br)C[NH2+][C@@H]1CN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C[C@@H]1C ZINC001573292861 946942302 /nfs/dbraw/zinc/94/23/02/946942302.db2.gz FMCDZEVAKLXNBA-QPUJVOFHSA-N 1 0 380.250 1.154 20 30 GDEDRO C=C(C)CC[N@@H+]1C[C@H]2[C@@H](C1)[C@@H]1CC[C@H]2CN1C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001573293659 946964891 /nfs/dbraw/zinc/96/48/91/946964891.db2.gz FNUVFOFNKVTTML-ZDRJDWQYSA-N 1 0 381.484 1.943 20 30 GDEDRO C[C@H](C#N)C(=O)N1CC2(C[C@@H]1C)CCN(c1cc[nH+]cc1-c1nn[nH]n1)CC2 ZINC001573564178 946989937 /nfs/dbraw/zinc/98/99/37/946989937.db2.gz HJKUSZILTLFLJT-KGLIPLIRSA-N 1 0 380.456 1.629 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCCC[C@@]2(CCN(c3cc[nH+]cc3-c3nn[nH]n3)C2)C1 ZINC001573566305 947024369 /nfs/dbraw/zinc/02/43/69/947024369.db2.gz AYIWAOQWDPFYTC-LIRRHRJNSA-N 1 0 380.456 1.630 20 30 GDEDRO C[C@H](C#N)C(=O)N1CC[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccc(-c2nn[nH]n2)cc1F ZINC001573567199 947038937 /nfs/dbraw/zinc/03/89/37/947038937.db2.gz JZJUZXJUCQNTIK-WQVCFCJDSA-N 1 0 383.431 1.731 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@H](C[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1)C1CCCC1 ZINC001573571766 947101508 /nfs/dbraw/zinc/10/15/08/947101508.db2.gz AQFFEPVVVDBNTJ-SJKOYZFVSA-N 1 0 385.447 1.930 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@@H]1CC12CC[NH+](Cc1ccc(-c3nn[nH]n3)c(F)c1)CC2 ZINC001573572012 947106489 /nfs/dbraw/zinc/10/64/89/947106489.db2.gz CVFCMCLLZDSMFM-MLGOLLRUSA-N 1 0 383.431 1.636 20 30 GDEDRO C[C@@H](C#N)C(=O)NC1CC2(C1)CC([NH2+]Cc1ccc(F)c(-c3nn[nH]n3)c1)C2 ZINC001573575409 947138094 /nfs/dbraw/zinc/13/80/94/947138094.db2.gz YTIABKYNSIMYML-AIMVFPRCSA-N 1 0 383.431 1.682 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N1CCC[C@@H]([N@H+](C)Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573309908 947213366 /nfs/dbraw/zinc/21/33/66/947213366.db2.gz PRMPFUIASDHTKJ-ACJLOTCBSA-N 1 0 390.513 1.678 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N1CCC[C@H]1CN(C)c1cc(C)[nH+]cc1-c1nn[nH]n1 ZINC001573310342 947221936 /nfs/dbraw/zinc/22/19/36/947221936.db2.gz WRDNPAMVXBTCPI-LIRRHRJNSA-N 1 0 385.472 1.324 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@H]1CC[C@H](C[NH2+]Cc2cc(F)ccc2-c2nn[nH]n2)CC1 ZINC001573585912 947273918 /nfs/dbraw/zinc/27/39/18/947273918.db2.gz JQILBXWWBCJMDS-XJKCOSOUSA-N 1 0 385.447 1.930 20 30 GDEDRO C=C[C@@H](CC(=O)NC[C@@H](C)Nc1cc[nH+]cc1-c1nn[nH]n1)c1ccccc1 ZINC001573316850 947287181 /nfs/dbraw/zinc/28/71/81/947287181.db2.gz ILXCOAMGVCNQNX-CABCVRRESA-N 1 0 377.452 1.960 20 30 GDEDRO C=CCCC(=O)N1CCO[C@H]([C@@H](C)[NH2+]Cc2cc(F)ccc2-c2nn[nH]n2)C1 ZINC001573328708 947411861 /nfs/dbraw/zinc/41/18/61/947411861.db2.gz AFKNPDBHMAPJOP-DYVFJYSZSA-N 1 0 388.447 1.678 20 30 GDEDRO C=CCCO[C@H](C)C(=O)N(C)[C@@H]1CCN(c2cc(C)[nH+]cc2-c2nn[nH]n2)C1 ZINC001573336721 947509258 /nfs/dbraw/zinc/50/92/58/947509258.db2.gz QNNDLBGNFMEOQC-HUUCEWRRSA-N 1 0 385.472 1.588 20 30 GDEDRO C=CCOCC(=O)N1CCC(C[NH2+]Cc2cc(F)ccc2-c2nn[nH]n2)CC1 ZINC001573342783 947546351 /nfs/dbraw/zinc/54/63/51/947546351.db2.gz DDOIOCAHFIJXMK-UHFFFAOYSA-N 1 0 388.447 1.537 20 30 GDEDRO C=CCOCC(=O)N[C@H]1CC[C@@H](C[NH2+]Cc2cc(-c3nn[nH]n3)ccc2F)C1 ZINC001573343557 947560526 /nfs/dbraw/zinc/56/05/26/947560526.db2.gz QEWWLXUSBWGSSA-CJNGLKHVSA-N 1 0 388.447 1.583 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)NC[C@@H](C)C[NH2+]Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001573350982 947605996 /nfs/dbraw/zinc/60/59/96/947605996.db2.gz MSQIHZUGKRATGI-VUCTXSBTSA-N 1 0 388.447 1.439 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H](CNc1cc[nH+]cc1-c1nn[nH]n1)C(C)(C)C ZINC001573351607 947617439 /nfs/dbraw/zinc/61/74/39/947617439.db2.gz UESODPCUXMWUAC-KCXAZCMYSA-N 1 0 385.472 1.218 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)NC[C@H]1C[C@H]([NH2+]Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573352201 947627612 /nfs/dbraw/zinc/62/76/12/947627612.db2.gz YMWWFAFETXHPDM-GBOPCIDUSA-N 1 0 388.497 1.504 20 30 GDEDRO Cc1onc(CC(=O)N(CC[NH+](C)C)Cc2cccc(C#N)c2)c1-c1nn[nH]n1 ZINC000826343566 947993742 /nfs/dbraw/zinc/99/37/42/947993742.db2.gz GMFDQNBULYWNIS-UHFFFAOYSA-N 1 0 394.439 1.168 20 30 GDEDRO C[C@@H]1[C@@H](NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)CCC[N@@H+]1Cc1cccc(C#N)c1 ZINC001575891914 950038795 /nfs/dbraw/zinc/03/87/95/950038795.db2.gz PHFGAIJBXBMJCL-CJNGLKHVSA-N 1 0 390.451 1.849 20 30 GDEDRO C[C@@H]1[C@H]([NH2+]CC#Cc2ccccc2)CCN1C(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001575900502 950199824 /nfs/dbraw/zinc/19/98/24/950199824.db2.gz GNICPJGSRYWRMF-GDBMZVCRSA-N 1 0 375.436 1.439 20 30 GDEDRO C[C@@H](CNC(=O)c1cc(C#N)c[nH]1)[N@H+](C)Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001574996038 950521272 /nfs/dbraw/zinc/52/12/72/950521272.db2.gz KBKPUVDAIXJYFL-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@H](C[C@H](C)[NH2+]Cc1ccccc1C#N)NC(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001574530745 950996350 /nfs/dbraw/zinc/99/63/50/950996350.db2.gz WMBRIIZVMGOVJQ-STQMWFEESA-N 1 0 378.440 1.753 20 30 GDEDRO C[C@@H](CNC(=O)c1cc(-c2nn[nH]n2)c[nH]1)C[NH2+]Cc1ccc(C#N)c(F)c1 ZINC001575101361 951857948 /nfs/dbraw/zinc/85/79/48/951857948.db2.gz CGITWWLCFFWCHM-LLVKDONJSA-N 1 0 382.403 1.361 20 30 GDEDRO C[C@@H](C[NH2+]Cc1ccc(C#N)c(F)c1)N(C)C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001575103814 951877859 /nfs/dbraw/zinc/87/78/59/951877859.db2.gz WGALVMALDAPVKJ-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H]1CN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)C[C@H]1[NH2+]Cc1ccccc1C#N ZINC001571120428 952503079 /nfs/dbraw/zinc/50/30/79/952503079.db2.gz MPNRGHDIRCLQBL-YVEFUNNKSA-N 1 0 376.424 1.317 20 30 GDEDRO N#Cc1ccc(F)c(C[NH2+][C@H]2C[C@H](NC(=O)c3cc(-c4nn[nH]n4)c[nH]3)C2)c1 ZINC001571155070 952692623 /nfs/dbraw/zinc/69/26/23/952692623.db2.gz GMYZVGCEPCPLOR-HDJSIYSDSA-N 1 0 380.387 1.256 20 30 GDEDRO N#Cc1c[nH]c(C(=O)N[C@H]2C[C@@H]([NH2+]Cc3ccc(-c4nn[nH]n4)cc3F)C2)c1 ZINC001571155429 952696542 /nfs/dbraw/zinc/69/65/42/952696542.db2.gz RNMJOIMSXFFAIK-OKILXGFUSA-N 1 0 380.387 1.256 20 30 GDEDRO C[NH+]=C(NCCc1ccc(Br)s1)NCCN1CCOCC1 ZINC000104159224 530837738 /nfs/dbraw/zinc/83/77/38/530837738.db2.gz IFSAEGLEWKZNGD-UHFFFAOYSA-N 1 0 375.336 1.550 20 30 GDEDRO C[NH+]1CCN(CCC(C)(C)NS(=O)(=O)c2ccc(Cl)c(C#N)c2)CC1 ZINC000185434705 530841505 /nfs/dbraw/zinc/84/15/05/530841505.db2.gz JKFILXFNHJHPNW-UHFFFAOYSA-N 1 0 384.933 1.906 20 30 GDEDRO C[NH+]1CCN(CCC(C)(C)NS(=O)(=O)c2ccc(Cl)cc2C#N)CC1 ZINC000185433370 530841971 /nfs/dbraw/zinc/84/19/71/530841971.db2.gz SMVNUHCIAOPVAG-UHFFFAOYSA-N 1 0 384.933 1.906 20 30 GDEDRO CS(=O)(=O)N[C@@H]1CC[N@H+](CCC(=O)Nc2sc3c(c2C#N)CCC3)C1 ZINC000116889789 530908728 /nfs/dbraw/zinc/90/87/28/530908728.db2.gz AJJSQPQWBMSKKJ-LLVKDONJSA-N 1 0 382.511 1.061 20 30 GDEDRO C=CCOc1c(Br)cc(C[NH2+]CCS(=O)(=O)NC)cc1OC ZINC000190309072 530928454 /nfs/dbraw/zinc/92/84/54/530928454.db2.gz OBDXEWSOQRZKEJ-UHFFFAOYSA-N 1 0 393.303 1.661 20 30 GDEDRO CO[C@@H]1CCN(S(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)[C@@H](C[NH3+])C1 ZINC000262325974 531116620 /nfs/dbraw/zinc/11/66/20/531116620.db2.gz QZIUUTMSKGGTHL-VXGBXAGGSA-N 1 0 377.388 1.704 20 30 GDEDRO C[NH+]=C(NCc1cc(Br)ccc1OC)N[C@H]1CCc2ncnn2C1 ZINC000153920000 531174206 /nfs/dbraw/zinc/17/42/06/531174206.db2.gz BPATVTXVUPUXDC-ZDUSSCGKSA-N 1 0 393.289 1.729 20 30 GDEDRO N#C[C@H]1CN(S(=O)(=O)NCC2CC[NH+](Cc3cccs3)CC2)CCO1 ZINC000409588164 531258127 /nfs/dbraw/zinc/25/81/27/531258127.db2.gz SXUKKDPTJJMCDZ-HNNXBMFYSA-N 1 0 384.527 1.019 20 30 GDEDRO C[NH+]1CCC(C#N)(NC(=O)Cc2cccc(I)c2)CC1 ZINC000532362819 531421887 /nfs/dbraw/zinc/42/18/87/531421887.db2.gz LDQJJHAZTNXAGZ-UHFFFAOYSA-N 1 0 383.233 1.938 20 30 GDEDRO C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1ccc(Br)cc1OCC ZINC000293512325 531426422 /nfs/dbraw/zinc/42/64/22/531426422.db2.gz YEAFDJIKAUYKHA-UHFFFAOYSA-N 1 0 396.285 1.858 20 30 GDEDRO C[NH+]1CCC(C#N)(NC(=O)c2cc(Br)c3c(c2)OCCO3)CC1 ZINC000537903536 531462705 /nfs/dbraw/zinc/46/27/05/531462705.db2.gz OPDFLHXUNLVORB-UHFFFAOYSA-N 1 0 380.242 1.938 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2CCC3(CC[NH2+]3)CC2)cc1Br ZINC000582719637 531553592 /nfs/dbraw/zinc/55/35/92/531553592.db2.gz PTGHNVUDGYYZPS-UHFFFAOYSA-N 1 0 377.242 1.614 20 30 GDEDRO C[C@H](CNS(=O)(=O)c1cc(Br)c(C#N)cc1F)C[NH+](C)C ZINC000451572506 531640929 /nfs/dbraw/zinc/64/09/29/531640929.db2.gz GWWALCHVOYKSBA-SECBINFHSA-N 1 0 378.267 1.936 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)N(C)CCC[NH3+] ZINC000662930882 531700313 /nfs/dbraw/zinc/70/03/13/531700313.db2.gz WYLSULLZKLBCBX-UHFFFAOYSA-N 1 0 386.265 1.910 20 30 GDEDRO N#Cc1c(Cl)cccc1S(=O)(=O)NC1CCC(N2CC[NH2+]CC2)CC1 ZINC000591450652 531724201 /nfs/dbraw/zinc/72/42/01/531724201.db2.gz HSVMTWMHXHIAET-UHFFFAOYSA-N 1 0 382.917 1.706 20 30 GDEDRO N#Cc1cc(S(N)(=O)=O)ccc1NCC1([NH+]2CCSCC2)CCCC1 ZINC000301341677 532033358 /nfs/dbraw/zinc/03/33/58/532033358.db2.gz FXKMSZIYZMUQJO-UHFFFAOYSA-N 1 0 380.539 1.979 20 30 GDEDRO N#Cc1ccccc1OC[C@H](O)C[NH2+]CCn1cc(Br)ccc1=O ZINC000600740566 532053506 /nfs/dbraw/zinc/05/35/06/532053506.db2.gz WDTSZOVVPPLFHT-OAHLLOKOSA-N 1 0 392.253 1.512 20 30 GDEDRO CCS(=O)(=O)c1ccc(C[NH2+]C[C@@H](O)COc2ccccc2C#N)s1 ZINC000600737981 532053573 /nfs/dbraw/zinc/05/35/73/532053573.db2.gz YJCXUFPNYJYYAF-CQSZACIVSA-N 1 0 380.491 1.943 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)C(=O)N2CCSC[C@@H]2c2nccs2)CC1 ZINC000580731409 532075847 /nfs/dbraw/zinc/07/58/47/532075847.db2.gz MCXMTHXRFATOGY-CQSZACIVSA-N 1 0 380.539 1.526 20 30 GDEDRO N#CCCC[C@H]([NH3+])C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000424082218 532082603 /nfs/dbraw/zinc/08/26/03/532082603.db2.gz WHUBSAMCVZWKPB-HNNXBMFYSA-N 1 0 384.889 1.194 20 30 GDEDRO C[C@@](CO)([NH2+]CC(=O)N(CCC#N)CCC#N)c1ccc(Br)cc1 ZINC000286556991 532159397 /nfs/dbraw/zinc/15/93/97/532159397.db2.gz OWIWYPRKBVLLFL-KRWDZBQOSA-N 1 0 393.285 1.902 20 30 GDEDRO C[N@@H+]1CC[C@@H]2CCN(C(=O)C(=O)Nc3cccc(C#N)c3Br)[C@@H]2C1 ZINC000332053643 532161555 /nfs/dbraw/zinc/16/15/55/532161555.db2.gz NRNRRQBLUSOXTR-BXUZGUMPSA-N 1 0 391.269 1.812 20 30 GDEDRO C[N@@H+]1CC[C@H]2OCCN(C(=O)COc3cccc(Br)c3C#N)[C@@H]2C1 ZINC000333036662 532216647 /nfs/dbraw/zinc/21/66/47/532216647.db2.gz DGEGXXUHCQHQJS-GDBMZVCRSA-N 1 0 394.269 1.631 20 30 GDEDRO CC[C@H](C#N)Oc1cccc(C[NH2+]C[C@@H]2CNc3c(-c4nn[nH]n4)cnn3C2)c1 ZINC000736308454 598876870 /nfs/dbraw/zinc/87/68/70/598876870.db2.gz DMMLPTHXXYJNEC-HUUCEWRRSA-N 1 0 393.455 1.576 20 30 GDEDRO C[NH+]1CCC(C#N)(NC(=O)CCCCOc2cccc(-c3nn[nH]n3)c2)CC1 ZINC000736845499 598688730 /nfs/dbraw/zinc/68/87/30/598688730.db2.gz LPSGNYBEVIMQQH-UHFFFAOYSA-N 1 0 383.456 1.520 20 30 GDEDRO CCOc1ccc(-c2nn[nH]n2)cc1NC(=O)N(CCC#N)CCC[NH+](C)C ZINC000821406526 606657235 /nfs/dbraw/zinc/65/72/35/606657235.db2.gz HIVOSKAWLZRKGM-UHFFFAOYSA-N 1 0 386.460 1.965 20 30 GDEDRO Cc1cc(Br)cn2cc(CC[NH2+]C[C@@H](O)CN(C)CCC#N)nc12 ZINC000564202864 650751860 /nfs/dbraw/zinc/75/18/60/650751860.db2.gz DSDCHMSFQGMOSV-MRXNPFEDSA-N 1 0 394.317 1.744 20 30 GDEDRO C=C(Br)CNC(=[NH+]C)N1CCN([C@H](C)C(=O)N2CCCC2)CC1 ZINC000157032876 644826324 /nfs/dbraw/zinc/82/63/24/644826324.db2.gz PUALWECNTSESQQ-CQSZACIVSA-N 1 0 386.338 1.099 20 30 GDEDRO C[NH+]=C(NCCNS(=O)(=O)c1cccnc1)N1CCS[C@H](C(C)C)C1 ZINC000261811735 645117569 /nfs/dbraw/zinc/11/75/69/645117569.db2.gz SQSIEKGYCZGTQA-HNNXBMFYSA-N 1 0 385.559 1.009 20 30 GDEDRO [NH2+]=C(NCCNS(=O)(=O)c1ccc(F)cc1Cl)NC1CCCCC1 ZINC000261932053 645119451 /nfs/dbraw/zinc/11/94/51/645119451.db2.gz ZZFZKKSTEYEULB-UHFFFAOYSA-N 1 0 376.885 1.994 20 30 GDEDRO CCC[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N[C@@H]1CCO[C@@]2(CCSC2)C1 ZINC000262326517 645127479 /nfs/dbraw/zinc/12/74/79/645127479.db2.gz AAJZGRZFRPVMBP-UXLLHSPISA-N 1 0 389.587 1.421 20 30 GDEDRO C[C@H]1CN(C(=[NH2+])NCc2nnc(-c3ccc(Br)cc3)[nH]2)CCO1 ZINC000262433844 645130998 /nfs/dbraw/zinc/13/09/98/645130998.db2.gz FSEAILKVXRTJCT-JTQLQIEISA-N 1 0 379.262 1.770 20 30 GDEDRO C[C@H]1CN(C(=[NH2+])NCc2nnc3c(Cl)cc(C(F)(F)F)cn23)CCO1 ZINC000262472537 645132313 /nfs/dbraw/zinc/13/23/13/645132313.db2.gz PEJAMAQTKDDXSV-QMMMGPOBSA-N 1 0 376.770 1.937 20 30 GDEDRO C[C@H]1CN(C(=[NH2+])NCCNS(=O)(=O)c2cccc(Cl)c2Cl)CCO1 ZINC000262646594 645135548 /nfs/dbraw/zinc/13/55/48/645135548.db2.gz JFYWXKWZEGNROS-JTQLQIEISA-N 1 0 395.312 1.307 20 30 GDEDRO C[NH+]=C(NC[C@@]1(N(C)C)CCSC1)N1CCN(Cc2cccs2)CC1 ZINC000262805080 645140220 /nfs/dbraw/zinc/14/02/20/645140220.db2.gz RWMOVFLEDGIFQR-SFHVURJKSA-N 1 0 381.615 1.878 20 30 GDEDRO C[NH+]=C(NCCN1CCOCC1)NC[C@H](C)Oc1ccccc1Br ZINC000304732214 645239459 /nfs/dbraw/zinc/23/94/59/645239459.db2.gz RIIDQOMBDHPLGS-AWEZNQCLSA-N 1 0 399.333 1.714 20 30 GDEDRO CN1CC[C@@H]([NH+]2CCC(NC(=O)c3c[nH]c(=O)c(Br)c3)CC2)C1=O ZINC000329330164 645306948 /nfs/dbraw/zinc/30/69/48/645306948.db2.gz LNKWYWFCWWBXIB-CYBMUJFWSA-N 1 0 397.273 1.549 20 30 GDEDRO CC(C)CS(=O)(=O)N1CCC(NC(=O)C[N@H+](C)[C@@H]2CCSC2)CC1 ZINC000329342937 645307898 /nfs/dbraw/zinc/30/78/98/645307898.db2.gz CBJCHXPWOWNFAX-OAHLLOKOSA-N 1 0 377.576 1.830 20 30 GDEDRO CN1CC[N@H+](C)C[C@H]1CNC(=O)Nc1ccc(NS(C)(=O)=O)c(Cl)c1 ZINC000330870608 645430648 /nfs/dbraw/zinc/43/06/48/645430648.db2.gz QVODJHLHPBHWNU-GFCCVEGCSA-N 1 0 389.909 1.283 20 30 GDEDRO CC(C)[C@@H](CNS(=O)(=O)c1cccc(Cl)c1C#N)N1CC[NH+](C)CC1 ZINC000331273162 645488142 /nfs/dbraw/zinc/48/81/42/645488142.db2.gz MLYUSXWFWLKBFP-MRXNPFEDSA-N 1 0 384.933 1.762 20 30 GDEDRO C[N@@H+]1CCC[C@@H](N2CCN(S(=O)(=O)c3cc(C#N)ccc3Cl)CC2)C1 ZINC000372329202 645804371 /nfs/dbraw/zinc/80/43/71/645804371.db2.gz FWJZMQBTXWWPTH-OAHLLOKOSA-N 1 0 382.917 1.612 20 30 GDEDRO CC(C)[C@@H]1[N@H+](C)C[C@]12C[C@@H](O)[C@H](NS(=O)(=O)Cc1csc(C#N)c1)C2 ZINC000920274340 660268430 /nfs/dbraw/zinc/26/84/30/660268430.db2.gz NECNIWXMCGWWLI-NCOADZHNSA-N 1 0 383.539 1.519 20 30 GDEDRO C[C@H]1C[C@H](NC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CC[N@@H+]1C ZINC000499037203 648073352 /nfs/dbraw/zinc/07/33/52/648073352.db2.gz QJCGMWTWQKGTJC-GXFFZTMASA-N 1 0 379.258 1.858 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)CC[NH2+][C@H]2CCOC3(CCSCC3)C2)nc1 ZINC000515054269 648477896 /nfs/dbraw/zinc/47/78/96/648477896.db2.gz FFKHIXLUOPMPBF-HNNXBMFYSA-N 1 0 381.523 1.761 20 30 GDEDRO C[C@@H](NC(=O)c1ccc(Br)s1)C(=O)NC1(C#N)CC[NH+](C)CC1 ZINC000518533630 648601601 /nfs/dbraw/zinc/60/16/01/648601601.db2.gz IKKKMCJDGXQPIV-SNVBAGLBSA-N 1 0 399.314 1.733 20 30 GDEDRO CC[C@H]1CN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CC[C@@H]1[NH3+] ZINC000591304019 652160747 /nfs/dbraw/zinc/16/07/47/652160747.db2.gz KFTWRRKDLUESKR-HZMBPMFUSA-N 1 0 379.258 1.845 20 30 GDEDRO CC[N@H+](C)C[C@H](O)CN1CCN([C@H](C#N)c2ccc(Br)cc2)CC1 ZINC000593969178 652265157 /nfs/dbraw/zinc/26/51/57/652265157.db2.gz WQTONTHCRVAENS-ZWKOTPCHSA-N 1 0 395.345 1.944 20 30 GDEDRO CCS(=O)(=O)Nc1ccc(C(C)=NNC(=S)NCCC[NH+](C)C)cc1 ZINC000731928358 654453631 /nfs/dbraw/zinc/45/36/31/654453631.db2.gz ITXZBBHUVBKHSA-UHFFFAOYSA-N 1 0 385.559 1.588 20 30 GDEDRO C=C[C@H](O)C(=O)NC1CC[NH+](CCOc2ccc(Br)cc2)CC1 ZINC000668911718 654494602 /nfs/dbraw/zinc/49/46/02/654494602.db2.gz XCSDIGPQVTWUJB-INIZCTEOSA-N 1 0 383.286 1.955 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000774541113 654632463 /nfs/dbraw/zinc/63/24/63/654632463.db2.gz INWSGKLLCXIMCJ-UHFFFAOYSA-N 1 0 380.286 1.792 20 30 GDEDRO C#CCC[NH+]1CCC(NC(=O)CNC(=O)c2ccc(Br)o2)CC1 ZINC000740748567 654672090 /nfs/dbraw/zinc/67/20/90/654672090.db2.gz PATNRTXFJDRCBR-UHFFFAOYSA-N 1 0 382.258 1.376 20 30 GDEDRO C#CCN1CCN(C(=O)C[NH2+][C@H]2CCOc3c(Br)cccc32)CC1 ZINC000800392134 654884421 /nfs/dbraw/zinc/88/44/21/654884421.db2.gz LFRZBKXCMQTZPQ-INIZCTEOSA-N 1 0 392.297 1.640 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)c1cc(I)cc([N+](=O)[O-])c1 ZINC000834485141 655070017 /nfs/dbraw/zinc/07/00/17/655070017.db2.gz SEMXLJSXWZWBHD-KCJUWKMLSA-N 1 0 386.149 1.041 20 30 GDEDRO CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@@H]2C[NH2+]C[C@H]2C#N)ccc1Cl ZINC000834495798 655070751 /nfs/dbraw/zinc/07/07/51/655070751.db2.gz ZUHWWEOQPDQCCZ-TZMCWYRMSA-N 1 0 384.889 1.212 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)N[C@H](CO)c1ccc(Br)c(F)c1 ZINC000836491425 655145624 /nfs/dbraw/zinc/14/56/24/655145624.db2.gz RNIDHJXLTIHVSG-OAHLLOKOSA-N 1 0 386.265 1.876 20 30 GDEDRO C=C(C[NH+](C)C)C(=O)Nc1cc(Br)cnc1N1CCN(C)CC1 ZINC000837009629 655163351 /nfs/dbraw/zinc/16/33/51/655163351.db2.gz VVJTUOZOZBOUBK-UHFFFAOYSA-N 1 0 382.306 1.652 20 30 GDEDRO C#CC[N@H+](C)CCCNS(=O)(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1 ZINC000815082318 655285949 /nfs/dbraw/zinc/28/59/49/655285949.db2.gz KPWNRCNYKNNEQB-UHFFFAOYSA-N 1 0 398.428 1.214 20 30 GDEDRO C#CCC[NH+]1CCC(NS(=O)(=O)c2sc(C(=O)OC)cc2OC)CC1 ZINC000840952268 655305910 /nfs/dbraw/zinc/30/59/10/655305910.db2.gz YDUYIEYTNYWSMN-UHFFFAOYSA-N 1 0 386.495 1.309 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)Nc1cc(F)c(F)cc1I ZINC000841132133 655309603 /nfs/dbraw/zinc/30/96/03/655309603.db2.gz UBJSJRJPWJMUEB-KBUNVGBDSA-N 1 0 392.147 1.802 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)Nc1cnc(Br)c(Br)c1 ZINC000841141172 655310021 /nfs/dbraw/zinc/31/00/21/655310021.db2.gz FHDSXKQYKZZDGN-MUWHJKNJSA-N 1 0 389.051 1.840 20 30 GDEDRO N#Cc1ccc([C@H](O)C[NH2+]CCNS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000819186923 655387926 /nfs/dbraw/zinc/38/79/26/655387926.db2.gz YUPMGPIGGCZMBD-CYBMUJFWSA-N 1 0 385.898 1.875 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[C@H]3CC[C@@H](C2)[N@@H+]3C)s1 ZINC000820464320 655410190 /nfs/dbraw/zinc/41/01/90/655410190.db2.gz ZDVINQQHGKKZFO-KGLIPLIRSA-N 1 0 383.539 1.450 20 30 GDEDRO O=C(C#CC1CC[NH2+]CC1)NCCC(=O)Nc1ccc(Br)cc1 ZINC000852817851 655623447 /nfs/dbraw/zinc/62/34/47/655623447.db2.gz ARSFLLLKGSKYTG-UHFFFAOYSA-N 1 0 378.270 1.897 20 30 GDEDRO O=C(C#CC1CC[NH2+]CC1)NCc1cc(Br)c2c(c1)OCCO2 ZINC000852822028 655623533 /nfs/dbraw/zinc/62/35/33/655623533.db2.gz GKWRWNWVBVSAOF-UHFFFAOYSA-N 1 0 379.254 1.840 20 30 GDEDRO C[NH+](C)CCCS(=O)(=O)Oc1cc(C#N)ccc1I ZINC000867224913 656016943 /nfs/dbraw/zinc/01/69/43/656016943.db2.gz GTUCIWCBBYRUIZ-UHFFFAOYSA-N 1 0 394.234 1.823 20 30 GDEDRO N#Cc1ccc2c(c1)CC[NH2+][C@H]2C(=O)N1CCn2ncc(Br)c2C1 ZINC000867986040 656137120 /nfs/dbraw/zinc/13/71/20/656137120.db2.gz VOJOAKUSQFKCMA-MRXNPFEDSA-N 1 0 386.253 1.746 20 30 GDEDRO C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC[NH+]1CCC(O)CC1 ZINC000868757797 656168015 /nfs/dbraw/zinc/16/80/15/656168015.db2.gz DPOUSMCNOURZMN-AWEZNQCLSA-N 1 0 375.897 1.595 20 30 GDEDRO C=CCN(Cc1cccs1)C(=O)C(=O)N1C[C@@H](C[NH3+])[C@H](C(F)(F)F)C1 ZINC000872185949 656319405 /nfs/dbraw/zinc/31/94/05/656319405.db2.gz QWOPKSBNFPNVDR-DGCLKSJQSA-N 1 0 375.416 1.858 20 30 GDEDRO C[C@]12C[NH2+]C[C@H]1CN(C(=O)C(=O)Nc1ccc(Br)c(C#N)c1)C2 ZINC000873109379 656387106 /nfs/dbraw/zinc/38/71/06/656387106.db2.gz OKDILBCVNWSJFQ-MEDUHNTESA-N 1 0 377.242 1.327 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@H]2CC[N@@H+]3CCCC[C@H]23)s1 ZINC000874050506 656439253 /nfs/dbraw/zinc/43/92/53/656439253.db2.gz RIOPWWKANITCDK-LSDHHAIUSA-N 1 0 383.539 1.498 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)N[C@H]2C[C@H](C)S(=O)(=O)c3sccc32)CC1 ZINC000922546665 656491195 /nfs/dbraw/zinc/49/11/95/656491195.db2.gz ZCMQLPGQRICGIT-WFASDCNBSA-N 1 0 381.523 1.752 20 30 GDEDRO C=C(Cl)C[C@@H]([NH3+])C(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 ZINC000876554610 656613392 /nfs/dbraw/zinc/61/33/92/656613392.db2.gz PQMSCCIOKQOIKD-CYBMUJFWSA-N 1 0 393.843 1.268 20 30 GDEDRO C=C(Cl)C[C@H]([NH3+])C(=O)N(Cc1ccc(OC)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000876599718 656616757 /nfs/dbraw/zinc/61/67/57/656616757.db2.gz IZKICEAJPZUGQV-HOCLYGCPSA-N 1 0 386.901 1.681 20 30 GDEDRO C=C(Cl)C[C@@H]([NH3+])C(=O)NC[C@@H](O)COc1ccccc1Br ZINC000876689817 656624224 /nfs/dbraw/zinc/62/42/24/656624224.db2.gz BVRNMAHNRKXWNC-ZYHUDNBSSA-N 1 0 377.666 1.775 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)c2cc(Cn3cc(Br)cn3)on2)CC1 ZINC000928655536 656920548 /nfs/dbraw/zinc/92/05/48/656920548.db2.gz YQKGCTLJAYMTKO-UHFFFAOYSA-N 1 0 392.257 1.509 20 30 GDEDRO C#CCC1([NH2+]CCS(=O)(=O)c2ccccc2S(=O)(=O)N(C)C)CCC1 ZINC000933296419 657268417 /nfs/dbraw/zinc/26/84/17/657268417.db2.gz GDMFMJAZYGGEEI-UHFFFAOYSA-N 1 0 384.523 1.246 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)N(CC[NH3+])CC(F)(F)F)cc1Br ZINC000883471458 657289384 /nfs/dbraw/zinc/28/93/84/657289384.db2.gz MHLKOFGEDHLNGH-UHFFFAOYSA-N 1 0 386.193 1.832 20 30 GDEDRO N#Cc1cc(S(=O)(=O)NCCN2CCC([NH3+])CC2)ccc1C(F)(F)F ZINC000903565610 659342891 /nfs/dbraw/zinc/34/28/91/659342891.db2.gz NVJZYFKPHFJWGA-UHFFFAOYSA-N 1 0 376.404 1.278 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)CC[NH2+]CC[C@H]2CC[C@H](C(F)(F)F)O2)nc1 ZINC000905556193 659464326 /nfs/dbraw/zinc/46/43/26/659464326.db2.gz LMAIEBRBEZMJIO-CHWSQXEVSA-N 1 0 377.388 1.817 20 30 GDEDRO N#Cc1sc2ccccc2c1S(=O)(=O)NC[C@@H](O)C[NH+]1CCCCC1 ZINC000906970462 659631249 /nfs/dbraw/zinc/63/12/49/659631249.db2.gz QMTISXWLNXOYMI-CYBMUJFWSA-N 1 0 379.507 1.898 20 30 GDEDRO Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1C=NNCC[NH+]1CCCCC1 ZINC000915975037 660181877 /nfs/dbraw/zinc/18/18/77/660181877.db2.gz ZJAFCJBLMGOSKR-AWEZNQCLSA-N 1 0 387.937 1.614 20 30 GDEDRO COC[C@H]1C[N@H+](CC2CC2)C[C@@]12CCN(c1ncc(C#N)cc1C(=O)OC)C2 ZINC001164818817 720191672 /nfs/dbraw/zinc/19/16/72/720191672.db2.gz UXOFEHRLGINRCM-DYESRHJHSA-N 1 0 384.480 1.925 20 30 GDEDRO C[NH+]1CCC(CN2C(=O)CC[C@@H]3[C@@H]2CCN3c2nc(C#N)ccc2[N+](=O)[O-])CC1 ZINC001164832570 720317050 /nfs/dbraw/zinc/31/70/50/720317050.db2.gz UJPXTCFUMJHNOX-SJORKVTESA-N 1 0 398.467 1.773 20 30 GDEDRO Cn1cc(C[N@@H+]2CC[C@H]3CN(c4nc(C#N)c(C#N)nc4Cl)C[C@H]3C2)cn1 ZINC001164762501 721135330 /nfs/dbraw/zinc/13/53/30/721135330.db2.gz CRIKIQZDOWCJJE-UONOGXRCSA-N 1 0 382.859 1.565 20 30 GDEDRO COC(=O)c1cc(C#N)cnc1N1C[C@@H]2CC[N@H+](Cc3cnn(C)c3)C[C@@H]2C1 ZINC001164764646 721233387 /nfs/dbraw/zinc/23/33/87/721233387.db2.gz PJBJVGBTVZYDAM-DLBZAZTESA-N 1 0 380.452 1.432 20 30 GDEDRO C[NH+]1CCN(Cc2cn3c(n2)CN(c2ncc4c(c2C#N)CCCC4)CC3)CC1 ZINC001164795336 721522840 /nfs/dbraw/zinc/52/28/40/721522840.db2.gz NAXNTLNOQDUJBJ-UHFFFAOYSA-N 1 0 391.523 1.796 20 30 GDEDRO N#Cc1ccc([N+](=O)[O-])c(N2CC[C@H]3C[N@H+](Cc4cccnc4)CCO[C@H]3C2)n1 ZINC001164982151 722116176 /nfs/dbraw/zinc/11/61/76/722116176.db2.gz WCGSPECUSVUBID-LPHOPBHVSA-N 1 0 394.435 1.984 20 30 GDEDRO N#Cc1ncc(N2CC[C@H]3C[N@H+](Cc4cccnc4)CCO[C@H]3C2)nc1C#N ZINC001164972657 722146020 /nfs/dbraw/zinc/14/60/20/722146020.db2.gz AGFBUOLRHPAWHV-LPHOPBHVSA-N 1 0 375.436 1.342 20 30 GDEDRO C[NH+](C)CCOCc1ncn2c1CN(c1nc3c(cc1C#N)COCC3)CCC2 ZINC001165003976 722257429 /nfs/dbraw/zinc/25/74/29/722257429.db2.gz KHVCYNZTCGXTLY-UHFFFAOYSA-N 1 0 396.495 1.711 20 30 GDEDRO N#Cc1cc(C(=O)NC[C@@H]2CCCC[N@@H+]2Cc2cccc(-c3nn[nH]n3)c2)c[nH]1 ZINC001571299426 946251782 /nfs/dbraw/zinc/25/17/82/946251782.db2.gz QXAIAQZFNRNNRK-SFHVURJKSA-N 1 0 390.451 1.851 20 30 GDEDRO C#CCCCC(=O)N[C@@]12CCC[C@@H]1N(c1cc(C)[nH+]cc1-c1nn[nH]n1)CC2 ZINC001573284496 946747318 /nfs/dbraw/zinc/74/73/18/946747318.db2.gz DYNCFHJZLODVSW-FXAWDEMLSA-N 1 0 379.468 1.991 20 30 GDEDRO C#CCOCCC(=O)NC1(C[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)CCCC1 ZINC001573286586 946810980 /nfs/dbraw/zinc/81/09/80/946810980.db2.gz FNKDKTZHYDNOEE-UHFFFAOYSA-N 1 0 382.468 1.425 20 30 GDEDRO C#Cc1ccc(C(=O)N(C)CCC[NH2+]Cc2ccc(-c3nn[nH]n3)s2)cn1 ZINC001573287754 946845445 /nfs/dbraw/zinc/84/54/45/946845445.db2.gz FGYNQOIYVGYEEI-UHFFFAOYSA-N 1 0 381.465 1.556 20 30 GDEDRO C#Cc1ccc(C(=O)N[C@H](C[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)C2CC2)nc1 ZINC001573287698 946845622 /nfs/dbraw/zinc/84/56/22/946845622.db2.gz KHSPQNBSNNHMGL-LJQANCHMSA-N 1 0 387.447 1.541 20 30 GDEDRO C#CCOCCC(=O)N[C@H]1CCC[C@@H]([NH2+]Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573288028 946855722 /nfs/dbraw/zinc/85/57/22/946855722.db2.gz RPNZFVDTTDBJNZ-KGLIPLIRSA-N 1 0 388.497 1.485 20 30 GDEDRO C#CCOCCC(=O)N1CC[C@@H]([NH2+]Cc2cccc(-c3nn[nH]n3)c2)[C@@H](C)C1 ZINC001573288773 946876297 /nfs/dbraw/zinc/87/62/97/946876297.db2.gz YKBSTVHKRUPBOV-MAUKXSAKSA-N 1 0 382.468 1.233 20 30 GDEDRO C=C(C)C[NH2+]C[C@@H]1CN(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C[C@@H]1C(F)(F)F ZINC001573294256 946983504 /nfs/dbraw/zinc/98/35/04/946983504.db2.gz ZXRPSUJOIWXISO-NEPJUHHUSA-N 1 0 383.378 1.611 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC([C@H]2CCN(c3cc[nH+]cc3-c3nn[nH]n3)C2)CC1 ZINC001573564146 946990591 /nfs/dbraw/zinc/99/05/91/946990591.db2.gz GRKVCSFELQIOQA-HIFRSBDPSA-N 1 0 380.456 1.486 20 30 GDEDRO C[C@H](C#N)C(=O)N1CC[C@]2(C1)CCC[N@H+](Cc1ccc(-c3nn[nH]n3)cc1)C2 ZINC001573565996 947018527 /nfs/dbraw/zinc/01/85/27/947018527.db2.gz YTRWOGAACSXMHY-FOIQADDNSA-N 1 0 379.468 1.841 20 30 GDEDRO C[C@H]1CN(c2nccnc2-c2nn[nH]n2)CC[N@@H+]1Cc1ccc(CC#N)cc1 ZINC000825000033 947033252 /nfs/dbraw/zinc/03/32/52/947033252.db2.gz MUUWILMJGQLMID-AWEZNQCLSA-N 1 0 375.440 1.433 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC2(C1)CC[NH+](Cc1cccc(-c3nn[nH]n3)c1)CC2 ZINC001573568138 947069058 /nfs/dbraw/zinc/06/90/58/947069058.db2.gz YESWJVSRASVSFW-HNNXBMFYSA-N 1 0 379.468 1.841 20 30 GDEDRO C[C@H](C#N)C(=O)N1CC[C@@]2(CC[N@H+](Cc3ccc(-c4nn[nH]n4)c(F)c3)C2)C1 ZINC001573568204 947069734 /nfs/dbraw/zinc/06/97/34/947069734.db2.gz ZFSKZPBCBVWAII-BFUOFWGJSA-N 1 0 383.431 1.590 20 30 GDEDRO C[C@@H](C#N)C(=O)N1C[C@]2(C)C[N@H+](Cc3ccc(-c4nn[nH]n4)s3)C[C@]2(C)C1 ZINC001573569889 947078649 /nfs/dbraw/zinc/07/86/49/947078649.db2.gz HAMBYHCHULWAFX-UYHISHBKSA-N 1 0 385.497 1.758 20 30 GDEDRO C=C(C)CCC(=O)NC1(C[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)CCOCC1 ZINC001573299607 947096603 /nfs/dbraw/zinc/09/66/03/947096603.db2.gz KKRLBULDKQSOPV-UHFFFAOYSA-N 1 0 384.484 1.978 20 30 GDEDRO C[C@H](C#N)C(=O)NC[C@@]1(C)CCC[N@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)C1 ZINC001573575890 947144944 /nfs/dbraw/zinc/14/49/44/947144944.db2.gz BLPJKZZZOZYVRU-BFUOFWGJSA-N 1 0 385.447 1.884 20 30 GDEDRO C[C@@H](C#N)C(=O)NCCC1=CC[N@H+](Cc2cc(-c3nn[nH]n3)ccc2F)CC1 ZINC001573581976 947186972 /nfs/dbraw/zinc/18/69/72/947186972.db2.gz BDKABEVZYPEJKJ-ZDUSSCGKSA-N 1 0 383.431 1.804 20 30 GDEDRO C=C[C@](C)(O)CC(=O)NC[C@@H]([NH2+]Cc1ccc(-c2nn[nH]n2)s1)C1CC1 ZINC001573309514 947202580 /nfs/dbraw/zinc/20/25/80/947202580.db2.gz JRYRNNQRYDZUSL-DYVFJYSZSA-N 1 0 376.486 1.240 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)NC1(C[NH2+]Cc2ccccc2-c2nn[nH]n2)CCCC1 ZINC001573309979 947213870 /nfs/dbraw/zinc/21/38/70/947213870.db2.gz QPDHROPYQQOYQP-LJQANCHMSA-N 1 0 384.484 1.712 20 30 GDEDRO C[C@H](C#N)C(=O)NC[C@H]1C[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)CCC1(F)F ZINC001573584591 947226342 /nfs/dbraw/zinc/22/63/42/947226342.db2.gz YWLZIBGFFNCDPN-DOMZBBRYSA-N 1 0 389.410 1.600 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@]12CCC[C@H]1C[N@H+](Cc1ccc(F)c(-c3nn[nH]n3)c1)C2 ZINC001573585742 947269255 /nfs/dbraw/zinc/26/92/55/947269255.db2.gz IMZOUEHSJQHYEF-UHYGZKCKSA-N 1 0 383.431 1.636 20 30 GDEDRO C=CCCCC(=O)NC1(CO)CC[NH+](Cc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC001573334271 947450847 /nfs/dbraw/zinc/45/08/47/947450847.db2.gz LINUCHSULCQXDB-UHFFFAOYSA-N 1 0 384.484 1.666 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)N1CCC[C@H]1C[NH2+]Cc1ccc(-c2nn[nH]n2)s1 ZINC001573351566 947616967 /nfs/dbraw/zinc/61/69/67/947616967.db2.gz SFGSVCSZACRVFH-CFVMTHIKSA-N 1 0 388.497 1.600 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)N(C)[C@@H](C)C[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001573351560 947617000 /nfs/dbraw/zinc/61/70/00/947617000.db2.gz RZJJZPBDUCSZEU-QEORTHHSSA-N 1 0 388.447 1.533 20 30 GDEDRO CC#CC[NH2+]C[C@@H]1CN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)C[C@@H]1C(F)(F)F ZINC001573359256 947682926 /nfs/dbraw/zinc/68/29/26/947682926.db2.gz XOMLYDMCYDYJMM-MNOVXSKESA-N 1 0 381.362 1.058 20 30 GDEDRO Cc1onc(CC(=O)N(CC[NH+](C)C)Cc2ccc(-c3nn[nH]n3)cc2)c1C#N ZINC000826343818 947996712 /nfs/dbraw/zinc/99/67/12/947996712.db2.gz NYPKNVGFFQYQHS-UHFFFAOYSA-N 1 0 394.439 1.168 20 30 GDEDRO C[C@@H](CN(C)C(=O)c1c[nH]c(C#N)c1)[NH2+]Cc1ccc(-c2nn[nH]n2)c(F)c1 ZINC001574739523 950195024 /nfs/dbraw/zinc/19/50/24/950195024.db2.gz QVYICBJVDPIXEW-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H]1[C@H]([NH2+]Cc2ccc(-c3nn[nH]n3)s2)CCN1C(=O)c1ccc(C#N)[nH]1 ZINC001575908905 950384024 /nfs/dbraw/zinc/38/40/24/950384024.db2.gz XAYWQDVRJSGLNF-GXFFZTMASA-N 1 0 382.453 1.521 20 30 GDEDRO C[C@H]1CN(C(=O)C#CC2CC2)C[C@@H]1C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1F ZINC001576220333 950832483 /nfs/dbraw/zinc/83/24/83/950832483.db2.gz XETPHUADJSUUJK-GUYCJALGSA-N 1 0 382.443 1.603 20 30 GDEDRO C[C@H](C[C@H](C)[NH2+]Cc1ccccc1C#N)NC(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001574530744 950995098 /nfs/dbraw/zinc/99/50/98/950995098.db2.gz WMBRIIZVMGOVJQ-QWHCGFSZSA-N 1 0 378.440 1.753 20 30 GDEDRO C[C@@H](C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1F)N(C)C(=O)c1c[nH]c(C#N)c1 ZINC001575090266 951759045 /nfs/dbraw/zinc/75/90/45/951759045.db2.gz KGOZPDPJJRMUNV-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H](C[NH2+]Cc1ccc(-c2nn[nH]n2)c(F)c1)N(C)C(=O)c1c[nH]c(C#N)c1 ZINC001575091398 951775947 /nfs/dbraw/zinc/77/59/47/951775947.db2.gz QNZDMFNRTLMUHX-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO N#Cc1ccc(C[NH2+][C@H]2C[C@H](CNC(=O)c3c[nH]c(-c4nn[nH]n4)c3)C2)cc1 ZINC001571119363 952490468 /nfs/dbraw/zinc/49/04/68/952490468.db2.gz AEGWGRIIBFYPNV-KOMQPUFPSA-N 1 0 376.424 1.365 20 30 GDEDRO COC(=O)C1(C#N)CC[NH+](CCCC[NH+]2CCC(C#N)(C(=O)[O-])CC2)CC1 ZINC001598715995 995409225 /nfs/dbraw/zinc/40/92/25/995409225.db2.gz DEFJUYDKZNRWAG-UHFFFAOYSA-N 1 0 376.457 1.236 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)c2cc(S(N)(=O)=O)cc(Cl)c2F)CC1 ZINC000179229077 530737143 /nfs/dbraw/zinc/73/71/43/530737143.db2.gz HETYKDVZQQWEAG-UHFFFAOYSA-N 1 0 375.853 1.507 20 30 GDEDRO C[NH+](C)CCCN(CCC#N)C(=O)c1nc2ncc(Br)cn2n1 ZINC000069576253 530798376 /nfs/dbraw/zinc/79/83/76/530798376.db2.gz AORUWISORJTTPT-UHFFFAOYSA-N 1 0 380.250 1.194 20 30 GDEDRO C=CCN(CC=C)C(=O)[C@H](C)[NH2+]C1CCN(S(=O)(=O)C(F)(F)F)CC1 ZINC000126221543 531016525 /nfs/dbraw/zinc/01/65/25/531016525.db2.gz CXHSPTHYWPAICG-LBPRGKRZSA-N 1 0 383.436 1.479 20 30 GDEDRO CCc1nsc(N2CCN(C(NCCc3csc(C)n3)=[NH+]C)CC2)n1 ZINC000261655175 531095297 /nfs/dbraw/zinc/09/52/97/531095297.db2.gz AKMHJZYLSNMYFD-UHFFFAOYSA-N 1 0 379.559 1.806 20 30 GDEDRO C[NH+]=C(NC[C@@H](C)N1CCOCC1)N(C)Cc1cc(Br)cn1C ZINC000261718301 531097400 /nfs/dbraw/zinc/09/74/00/531097400.db2.gz ICTCBDCLERDUDA-CYBMUJFWSA-N 1 0 386.338 1.516 20 30 GDEDRO C[NH+]=C(NC[C@H](O)c1ccc(Cl)c(F)c1)NC[C@H]1CCS(=O)(=O)C1 ZINC000262472669 531121634 /nfs/dbraw/zinc/12/16/34/531121634.db2.gz ZFVHMVPWIYAAIH-YGRLFVJLSA-N 1 0 377.869 1.112 20 30 GDEDRO CN(CCC#N)C[C@@H](O)C[NH2+]Cc1cnn(-c2ccc(Br)cc2)c1 ZINC000519596698 531215678 /nfs/dbraw/zinc/21/56/78/531215678.db2.gz UWQBASRCOCILGD-KRWDZBQOSA-N 1 0 392.301 1.931 20 30 GDEDRO C[NH+]=C(NCCN1CCOCC1)NCc1ccc(OC)c(Br)c1 ZINC000264971688 531217419 /nfs/dbraw/zinc/21/74/19/531217419.db2.gz GATBQHRIBNYHBU-UHFFFAOYSA-N 1 0 385.306 1.455 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)C(=O)Nc1cc(F)c(Br)cc1F ZINC000293455522 531422370 /nfs/dbraw/zinc/42/23/70/531422370.db2.gz SXABDVHFDBTUNN-UHFFFAOYSA-N 1 0 388.212 1.737 20 30 GDEDRO C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1ccc(OCC)c(Br)c1 ZINC000293465474 531423502 /nfs/dbraw/zinc/42/35/02/531423502.db2.gz UKNDIUBAJSJXDJ-UHFFFAOYSA-N 1 0 396.285 1.858 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)N[C@@H]1CCC[NH2+]C1 ZINC000415313039 531473330 /nfs/dbraw/zinc/47/33/30/531473330.db2.gz HOOFYTHBJHEJQR-GFCCVEGCSA-N 1 0 382.258 1.821 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)N[C@H]1CCC[NH2+]C1 ZINC000415313041 531473538 /nfs/dbraw/zinc/47/35/38/531473538.db2.gz HOOFYTHBJHEJQR-LBPRGKRZSA-N 1 0 382.258 1.821 20 30 GDEDRO C[C@@H](NC(=O)C(=O)Nc1ccc(Br)c(C#N)c1)[C@H]1CCC[NH2+]C1 ZINC000415349286 531477885 /nfs/dbraw/zinc/47/78/85/531477885.db2.gz LTZSMRULHSXHRH-MNOVXSKESA-N 1 0 379.258 1.764 20 30 GDEDRO COCCC[N@H+](C)CCNC(=O)COc1ccc(C#N)c(Br)c1 ZINC000449946419 531482303 /nfs/dbraw/zinc/48/23/03/531482303.db2.gz XBLXRJAVYFCQOK-UHFFFAOYSA-N 1 0 384.274 1.784 20 30 GDEDRO COC[C@]1(CNC(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CCC[NH2+]1 ZINC000415712601 531518593 /nfs/dbraw/zinc/51/85/93/531518593.db2.gz VLPFZQQQDBFURA-MRXNPFEDSA-N 1 0 395.257 1.144 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)N1CCO[C@@H](C[NH3+])C1 ZINC000415607275 531502595 /nfs/dbraw/zinc/50/25/95/531502595.db2.gz QPZPGPBTFSBIPF-LBPRGKRZSA-N 1 0 398.257 1.139 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)NC[C@@H]1C[NH2+]CCO1 ZINC000415869509 531546808 /nfs/dbraw/zinc/54/68/08/531546808.db2.gz RMGUHJLRVIOUAI-LBPRGKRZSA-N 1 0 398.257 1.057 20 30 GDEDRO C=CCNC(=O)NC(=O)[C@@H](C)N(C)C[C@@H](O)c1ccccc1Br ZINC000295377494 531569759 /nfs/dbraw/zinc/56/97/59/531569759.db2.gz QHENWQIVZIWHNY-BXUZGUMPSA-N 1 0 384.274 1.815 20 30 GDEDRO Cc1c(NC(=O)C(=O)N[C@H]2CCC[N@@H+](C)C2)ccc(Br)c1C#N ZINC000591872374 531742813 /nfs/dbraw/zinc/74/28/13/531742813.db2.gz DJSQTSRDIYHNTN-NSHDSACASA-N 1 0 379.258 1.778 20 30 GDEDRO C[N@@H+]1C[C@@H]2CCN(C(=O)C3CN(c4ccc(Br)cc4C#N)C3)[C@@H]2C1 ZINC000592802356 531801224 /nfs/dbraw/zinc/80/12/24/531801224.db2.gz XNKWTIFKNROWIS-YVEFUNNKSA-N 1 0 389.297 1.919 20 30 GDEDRO C=CCOc1c(Cl)cc(C[NH2+]C[C@]2(O)CCS(=O)(=O)C2)cc1OC ZINC000623537270 531816492 /nfs/dbraw/zinc/81/64/92/531816492.db2.gz SHYMDOPTFOMUQT-MRXNPFEDSA-N 1 0 375.874 1.553 20 30 GDEDRO C[NH+](C)C[C@@]1(O)CCCN(C(=O)Cc2ccc(Br)cc2C#N)C1 ZINC000597582397 531948389 /nfs/dbraw/zinc/94/83/89/531948389.db2.gz BTHPETNVQKLSSG-KRWDZBQOSA-N 1 0 380.286 1.778 20 30 GDEDRO CC[N@@H+]1CCC[C@H]1CNC(=O)C(=O)Nc1cccc(C#N)c1Br ZINC000419694197 531957809 /nfs/dbraw/zinc/95/78/09/531957809.db2.gz JCILLXMFFIEUMA-LBPRGKRZSA-N 1 0 379.258 1.860 20 30 GDEDRO CC[N@H+](CCNC(=O)C(=O)Nc1cccc(C#N)c1Br)C1CC1 ZINC000419691359 531956018 /nfs/dbraw/zinc/95/60/18/531956018.db2.gz FRKAZQUVUKVQSK-UHFFFAOYSA-N 1 0 379.258 1.860 20 30 GDEDRO C[NH+](C)C1(CNC(=O)C(=O)Nc2cccc(C#N)c2Br)CCC1 ZINC000419687464 531956195 /nfs/dbraw/zinc/95/61/95/531956195.db2.gz PTDGPMHZMZBMDH-UHFFFAOYSA-N 1 0 379.258 1.860 20 30 GDEDRO C[NH+](C)CC[C@](C)(O)CNC(=O)COc1cccc(Br)c1C#N ZINC000419994862 531994510 /nfs/dbraw/zinc/99/45/10/531994510.db2.gz JQUWEFQLVVSMED-INIZCTEOSA-N 1 0 384.274 1.518 20 30 GDEDRO N#CCCC[C@H]([NH3+])C(=O)NCc1nnc(-c2ccc(Br)cc2)[nH]1 ZINC000424115963 532084061 /nfs/dbraw/zinc/08/40/61/532084061.db2.gz WHCMRGHJGFHJCY-LBPRGKRZSA-N 1 0 377.246 1.872 20 30 GDEDRO C[N@@H+]1CCN(CCNC(=O)Nc2nnc(CC(F)(F)F)s2)CC1(C)C ZINC000331263060 532141636 /nfs/dbraw/zinc/14/16/36/532141636.db2.gz FGROONRMCYSDFF-UHFFFAOYSA-N 1 0 380.440 1.995 20 30 GDEDRO CN(CC[N@H+](C)C1CC1)C(=O)C(=O)Nc1ccc(C#N)c(Br)c1 ZINC000287602262 532226663 /nfs/dbraw/zinc/22/66/63/532226663.db2.gz DGUXXERDAWJJIZ-UHFFFAOYSA-N 1 0 379.258 1.812 20 30 GDEDRO C[C@@H](CC(=O)Nc1ccc(Br)cc1)[NH2+]CCn1cnc(C#N)n1 ZINC000287733656 532237556 /nfs/dbraw/zinc/23/75/56/532237556.db2.gz YNEHLEBHTUKZRG-NSHDSACASA-N 1 0 377.246 1.919 20 30 GDEDRO N#Cc1ccsc1NC(=O)CC[N@@H+]1CCC[C@H]1C(=O)N1CCSCC1 ZINC000377617924 532266135 /nfs/dbraw/zinc/26/61/35/532266135.db2.gz GMYDHPPWLYYWBD-AWEZNQCLSA-N 1 0 378.523 1.988 20 30 GDEDRO C#CCSCCNC(=O)N(CC[NH+](C)C)Cc1ccc(-c2nn[nH]n2)cc1 ZINC000735388255 598907547 /nfs/dbraw/zinc/90/75/47/598907547.db2.gz VPKCWBYHTVJFLU-UHFFFAOYSA-N 1 0 387.513 1.306 20 30 GDEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)Nc2ccc(F)c(-c3nn[nH]n3)c2)CC1 ZINC000735399778 598373777 /nfs/dbraw/zinc/37/37/77/598373777.db2.gz VQKBNCRTFNWWRR-UHFFFAOYSA-N 1 0 387.419 1.101 20 30 GDEDRO C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)N[C@H](C)CN1CC[NH+](C)CC1 ZINC000735420101 598392092 /nfs/dbraw/zinc/39/20/92/598392092.db2.gz MICZDYGIBIBWNP-MRXNPFEDSA-N 1 0 398.515 1.200 20 30 GDEDRO Cn1cc(C#N)cc1C(=O)N1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000822665061 606276252 /nfs/dbraw/zinc/27/62/52/606276252.db2.gz HQGJWQZJTFXPGR-UHFFFAOYSA-N 1 0 390.451 1.425 20 30 GDEDRO CC(C)[C@@H](C#N)N1CCN(C(=O)C[NH2+][C@@H](C)c2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000824553570 608463762 /nfs/dbraw/zinc/46/37/62/608463762.db2.gz CWNCKWAYIGBYBN-MAUKXSAKSA-N 1 0 396.499 1.210 20 30 GDEDRO C[C@H]([NH2+]CCS(=O)(=O)c1ccc(C#N)cc1)c1cccc(-c2nn[nH]n2)c1 ZINC000824599506 608483127 /nfs/dbraw/zinc/48/31/27/608483127.db2.gz PTOJHLDKJNEIRR-ZDUSSCGKSA-N 1 0 382.449 1.863 20 30 GDEDRO N#C[C@@H](c1ccc(F)cc1)N1CCN(Cc2ccnc(-c3nn[nH]n3)c2)CC1 ZINC000826380128 609141814 /nfs/dbraw/zinc/14/18/14/609141814.db2.gz OIWXCAHLFODFLX-SFHVURJKSA-N 1 0 378.415 1.783 20 30 GDEDRO CS(=O)(=O)N1CCC[C@@H]1CNC(=[NH2+])Nc1ccccc1OC(F)(F)F ZINC000133931745 644756001 /nfs/dbraw/zinc/75/60/01/644756001.db2.gz CARDYEIYPRLCAP-SNVBAGLBSA-N 1 0 380.392 1.736 20 30 GDEDRO C[NH+]=C(NC[C@@H]1CCN(S(C)(=O)=O)C1)N1CCSC2(CCCCC2)C1 ZINC000261755425 645116776 /nfs/dbraw/zinc/11/67/76/645116776.db2.gz CLSCEGZFSKKUIK-HNNXBMFYSA-N 1 0 388.603 1.595 20 30 GDEDRO C[NH+]=C(NC[C@]1(N2CCOCC2)CCSC1)N1CCS[C@@H](C(C)C)C1 ZINC000261825806 645117529 /nfs/dbraw/zinc/11/75/29/645117529.db2.gz UZZQXIFZVKLFCL-SJLPKXTDSA-N 1 0 386.631 1.843 20 30 GDEDRO CC[NH+]=C(NC1CCC1)N1CCN(c2ncc(Br)c(OC)n2)CC1 ZINC000261837976 645118254 /nfs/dbraw/zinc/11/82/54/645118254.db2.gz VXFVMYDTIZSLHS-UHFFFAOYSA-N 1 0 397.321 1.888 20 30 GDEDRO C[NH+]=C(NCCOc1ccc(F)c(F)c1)N1CCS(=O)(=O)C(C)(C)C1 ZINC000261991868 645120595 /nfs/dbraw/zinc/12/05/95/645120595.db2.gz RMTPIINDSNXMPT-UHFFFAOYSA-N 1 0 375.441 1.428 20 30 GDEDRO CC1(C)CN(C(NC[C@@H]2CCS(=O)(=O)C2)=[NH+]C[C@@H]2CCCO2)CCS1 ZINC000262385810 645129231 /nfs/dbraw/zinc/12/92/31/645129231.db2.gz LHFNNEPGPQILAB-GJZGRUSLSA-N 1 0 389.587 1.373 20 30 GDEDRO C[NH+]=C(NCCNS(C)(=O)=O)N(C)Cc1ccc(Br)cc1 ZINC000262566636 645134116 /nfs/dbraw/zinc/13/41/16/645134116.db2.gz LQOIGOBBOCAATA-UHFFFAOYSA-N 1 0 377.308 1.006 20 30 GDEDRO C[NH+]=C(NC[C@]1(N(C)C)CCSC1)N1CCN(Cc2cccs2)CC1 ZINC000262805078 645140157 /nfs/dbraw/zinc/14/01/57/645140157.db2.gz RWMOVFLEDGIFQR-GOSISDBHSA-N 1 0 381.615 1.878 20 30 GDEDRO [NH2+]=C(NCCOc1ccc(S(=O)(=O)C(F)(F)F)cc1)N1CCSCC1 ZINC000305703683 645239864 /nfs/dbraw/zinc/23/98/64/645239864.db2.gz CGDGSBVMHBPRHY-UHFFFAOYSA-N 1 0 397.444 1.722 20 30 GDEDRO Cc1ccc(Br)cc1NC(=O)CC[NH2+]C[C@H](O)CN(C)CCC#N ZINC000570155710 651027023 /nfs/dbraw/zinc/02/70/23/651027023.db2.gz PEQZHFIIQOUVKL-HNNXBMFYSA-N 1 0 397.317 1.882 20 30 GDEDRO C[NH+]1CCC(C#N)(NC(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1 ZINC000917126304 660206697 /nfs/dbraw/zinc/20/66/97/660206697.db2.gz UQQFDMHUCXPQGA-UHFFFAOYSA-N 1 0 375.372 1.698 20 30 GDEDRO N#Cc1c(Br)cccc1OCC(=O)N[C@@H]1CCC[N@@H+](CCCO)C1 ZINC000452388018 647321990 /nfs/dbraw/zinc/32/19/90/647321990.db2.gz VTGVFDCPUCWTFM-CYBMUJFWSA-N 1 0 396.285 1.663 20 30 GDEDRO C=CCOc1c(Br)cc(C[NH2+]C[C@H](O)Cn2ccnn2)cc1OC ZINC000459690362 647463737 /nfs/dbraw/zinc/46/37/37/647463737.db2.gz DWSOEYYIDXLUFK-ZDUSSCGKSA-N 1 0 397.273 1.765 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2C[C@@H]3CC[C@H]([NH3+])[C@@H]3C2)ccc1Br ZINC000516914978 648543193 /nfs/dbraw/zinc/54/31/93/648543193.db2.gz CJUPQFHXLCWVLL-BHYNMZESSA-N 1 0 377.242 1.455 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)N2CCC(CO[C@@H]3CC[NH2+]C3)CC2)c(Cl)c1 ZINC000528061229 648710321 /nfs/dbraw/zinc/71/03/21/648710321.db2.gz PKVHPJXCFOUEIK-OAHLLOKOSA-N 1 0 383.901 1.991 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)N2CC[C@H]3C[NH2+]C[C@H]3CC2)cc1Br ZINC000576990432 651699714 /nfs/dbraw/zinc/69/97/14/651699714.db2.gz QQYLEXZGRFVHEI-BETUJISGSA-N 1 0 384.299 1.941 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)CC[NH2+]CCCn2cc(Br)cn2)nc1 ZINC000578233037 651782605 /nfs/dbraw/zinc/78/26/05/651782605.db2.gz YCXRJLXPVWTKIV-UHFFFAOYSA-N 1 0 398.286 1.366 20 30 GDEDRO COCC[N@@H+]1CCC[C@@H](NC(=O)COc2cccc(Br)c2C#N)C1 ZINC000590666587 652138553 /nfs/dbraw/zinc/13/85/53/652138553.db2.gz VVLLGYUXQRCYNL-CYBMUJFWSA-N 1 0 396.285 1.927 20 30 GDEDRO C[C@H]1C[N@H+](CCO)[C@@H](C)CN1C(=O)Cc1ccc(Br)cc1C#N ZINC000593743772 652246161 /nfs/dbraw/zinc/24/61/61/652246161.db2.gz DTKAKPRJGLYIHK-STQMWFEESA-N 1 0 380.286 1.777 20 30 GDEDRO CS(=O)(=O)C1(C[NH2+]CCS(=O)(=O)c2ccc(C#N)cn2)CCCCC1 ZINC000594732539 652354027 /nfs/dbraw/zinc/35/40/27/652354027.db2.gz MKUKIVUROHEIHU-UHFFFAOYSA-N 1 0 385.511 1.064 20 30 GDEDRO Cc1c2cc(C#N)ccc2sc1S(=O)(=O)NCCCN1CC[NH2+]CC1 ZINC000595111127 652393082 /nfs/dbraw/zinc/39/30/82/652393082.db2.gz PXDIHMVGTSQGEA-UHFFFAOYSA-N 1 0 378.523 1.655 20 30 GDEDRO N#Cc1ccc(OCC(=O)N2CC[C@@H]([N@@H+]3CC[C@@H](O)C3)C2)cc1Br ZINC000599938455 652519210 /nfs/dbraw/zinc/51/92/10/652519210.db2.gz AVRAFNIWSCFQLH-ZIAGYGMSSA-N 1 0 394.269 1.367 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2CCCCC[C@H]([NH3+])C2)ccc1Br ZINC000601574005 652594938 /nfs/dbraw/zinc/59/49/38/652594938.db2.gz XIIJXCHLAYZCHV-LBPRGKRZSA-N 1 0 379.258 1.989 20 30 GDEDRO COCC[N@H+](C)CCN1C[C@H](Nc2cc(C#N)c(Br)cn2)CC1=O ZINC000603396993 652710353 /nfs/dbraw/zinc/71/03/53/652710353.db2.gz MXOBMMVFFVDXFS-CYBMUJFWSA-N 1 0 396.289 1.307 20 30 GDEDRO Cc1csc([C@@](O)(CC(=O)NC2(C#N)CC[NH+](C)CC2)C(F)(F)F)n1 ZINC000746870733 654768967 /nfs/dbraw/zinc/76/89/67/654768967.db2.gz DGKCBZJICWMPCJ-AWEZNQCLSA-N 1 0 376.404 1.696 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@H]1NC(=O)CCc1nc(-c2cc(Br)cs2)no1 ZINC000834493919 655070403 /nfs/dbraw/zinc/07/04/03/655070403.db2.gz ISDLNSUUUIZQJS-WCBMZHEXSA-N 1 0 396.270 1.721 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)NCC(=O)Nc1cc(Br)ccc1C ZINC000836487708 655145603 /nfs/dbraw/zinc/14/56/03/655145603.db2.gz JFFYKABFYHGZQN-UHFFFAOYSA-N 1 0 395.301 1.950 20 30 GDEDRO C#CCN1CCN(C(=O)C[NH2+][C@@](C)(CO)c2ccc(Br)cc2)CC1 ZINC000796283411 655209549 /nfs/dbraw/zinc/20/95/49/655209549.db2.gz DHGOUBLHXNZRDM-SFHVURJKSA-N 1 0 394.313 1.024 20 30 GDEDRO C#CC[N@@H+](C)CCCNS(=O)(=O)c1cc(Cl)ccc1O[C@@H](C)COC ZINC000815082187 655285804 /nfs/dbraw/zinc/28/58/04/655285804.db2.gz DDETXLOHAKUQTR-AWEZNQCLSA-N 1 0 388.917 1.987 20 30 GDEDRO C#CC[N@H+](C)CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000815083009 655286142 /nfs/dbraw/zinc/28/61/42/655286142.db2.gz KPGGZFXPZXHCMJ-UHFFFAOYSA-N 1 0 390.259 1.591 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)C(=O)Nc1cnc(Cl)c(Br)c1 ZINC000815861627 655306871 /nfs/dbraw/zinc/30/68/71/655306871.db2.gz QXPIHROPMLIEGA-UHFFFAOYSA-N 1 0 387.665 1.507 20 30 GDEDRO COC(=O)c1cc(NC(=O)N[C@@H]2C[NH2+]C[C@@H]2C#N)c(Br)cc1F ZINC000841125516 655309079 /nfs/dbraw/zinc/30/90/79/655309079.db2.gz OTCMTQLVVUEEAY-JVXZTZIISA-N 1 0 385.193 1.608 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@H]1NC(=O)Nc1ccnn1-c1ccc(Br)cn1 ZINC000841222317 655315556 /nfs/dbraw/zinc/31/55/56/655315556.db2.gz ABFVRSCHXYLXJW-GXSJLCMTSA-N 1 0 376.218 1.263 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)C(=O)Nc1cccc(C#N)c1Br ZINC000842213167 655359044 /nfs/dbraw/zinc/35/90/44/655359044.db2.gz WMQQTNDXNCQJEY-UHFFFAOYSA-N 1 0 377.242 1.331 20 30 GDEDRO O=C(NCC[NH2+]C[C@H](O)c1ccccc1Br)C1N=CC=CC1=O ZINC000819049486 655383942 /nfs/dbraw/zinc/38/39/42/655383942.db2.gz LEJRYQZKJFTWLB-BSZDNMLHSA-N 1 0 380.242 1.599 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)CC[NH2+]C[C@@H](O)c2c(F)cccc2Cl)nc1 ZINC000843084946 655388137 /nfs/dbraw/zinc/38/81/37/655388137.db2.gz DULAZTIHHOJLPN-CQSZACIVSA-N 1 0 383.832 1.843 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@H]2CC[NH2+]CC(C)(C)C2)s1 ZINC000872274818 656322204 /nfs/dbraw/zinc/32/22/04/656322204.db2.gz CQOZZHORZVBVFD-ZDUSSCGKSA-N 1 0 385.555 1.649 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)NC[C@H](C)C[NH+]2CCCC2)s1 ZINC000874094322 656442371 /nfs/dbraw/zinc/44/23/71/656442371.db2.gz ZUEZVCJDQJEVNH-AWEZNQCLSA-N 1 0 385.555 1.603 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)NC[C@@H]2CCC[N@@H+](CC)C2)s1 ZINC000874249391 656455373 /nfs/dbraw/zinc/45/53/73/656455373.db2.gz TUZPIHIBVBRKLP-AWEZNQCLSA-N 1 0 385.555 1.603 20 30 GDEDRO O=S(=O)(C1C[NH2+]C1)N1C[C@H]2[C@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F ZINC000923731321 656595959 /nfs/dbraw/zinc/59/59/59/656595959.db2.gz KTJIOKARGFRJLH-BQBZGAKWSA-N 1 0 388.280 1.391 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)CCNC(=O)c2ccc(Br)cc2)CC1 ZINC000928660398 656921210 /nfs/dbraw/zinc/92/12/10/656921210.db2.gz COMIFBQUEPAWHR-UHFFFAOYSA-N 1 0 392.297 1.783 20 30 GDEDRO COCC[NH+]1CCC(NC(=O)Nc2ccc(Br)c(C#N)n2)CC1 ZINC000883082099 657267931 /nfs/dbraw/zinc/26/79/31/657267931.db2.gz WVBKHEVCZAASII-UHFFFAOYSA-N 1 0 382.262 1.948 20 30 GDEDRO C=CCN(Cc1cccs1)C(=O)[C@@H](C)[N@@H+]1C[C@@H](C)[C@H](CS(N)(=O)=O)C1 ZINC000933701305 657299245 /nfs/dbraw/zinc/29/92/45/657299245.db2.gz YCPXWNYZZTWVKE-KFWWJZLASA-N 1 0 385.555 1.508 20 30 GDEDRO N#C[C@@H](c1cccs1)N1CCN(C(=O)C[N@@H+]2C[C@@H]3CSC[C@@H]3C2)CC1 ZINC000886568133 657675654 /nfs/dbraw/zinc/67/56/54/657675654.db2.gz BJCBNRJXGQOTLT-XHSDSOJGSA-N 1 0 376.551 1.752 20 30 GDEDRO CC[C@@H]1[C@@H](C(=O)N[C@@H]2CN(c3nc(C#N)c(Cl)s3)C[C@H]2O)CC[N@@H+]1C ZINC001041387943 657756591 /nfs/dbraw/zinc/75/65/91/657756591.db2.gz LRGBXKWOJBWTFA-WKSBVSIWSA-N 1 0 383.905 1.064 20 30 GDEDRO C=C(CC[NH+](C)C)C(=O)Nc1ccc(S(=O)(=O)NCC(F)(F)F)cc1 ZINC000899991077 659082533 /nfs/dbraw/zinc/08/25/33/659082533.db2.gz YOPUINJJCYYMIF-UHFFFAOYSA-N 1 0 379.404 1.974 20 30 GDEDRO C[NH+]1CCC(N(CCO)C(=O)COc2cccc(Br)c2C#N)CC1 ZINC000911942164 660022094 /nfs/dbraw/zinc/02/20/94/660022094.db2.gz LVMSZWMRQNJGBT-UHFFFAOYSA-N 1 0 396.285 1.615 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 ZINC000913514425 660084719 /nfs/dbraw/zinc/08/47/19/660084719.db2.gz PHIIWVPSQJJMLP-UHFFFAOYSA-N 1 0 383.901 1.419 20 30 GDEDRO Cn1nnc2c1CCN(c1ncc(F)cc1C#N)[C@@H]2COCC[NH+]1CCCC1 ZINC001164712461 720171605 /nfs/dbraw/zinc/17/16/05/720171605.db2.gz GVWRMFCDKXQOFD-QGZVFWFLSA-N 1 0 385.447 1.437 20 30 GDEDRO Cn1nnc2c1CCN(c1ncc(C#N)cc1F)[C@@H]2COCC[NH+]1CCCC1 ZINC001164715188 720190351 /nfs/dbraw/zinc/19/03/51/720190351.db2.gz JRIAROJRAMDXIW-QGZVFWFLSA-N 1 0 385.447 1.437 20 30 GDEDRO CC(C)[N@H+](C)Cc1cc(=O)n2c(n1)CN(c1nnc(Cl)cc1C#N)CCC2 ZINC001164812849 720216709 /nfs/dbraw/zinc/21/67/09/720216709.db2.gz MQGRNYYARCQQRP-UHFFFAOYSA-N 1 0 387.875 1.809 20 30 GDEDRO C[NH+]1CCC(CN2C(=O)CC[C@H]3[C@H]2CCN3c2ncc(C#N)cc2C#N)CC1 ZINC001164823213 720306621 /nfs/dbraw/zinc/30/66/21/720306621.db2.gz PMMSZGWWYIJQDF-RBUKOAKNSA-N 1 0 378.480 1.736 20 30 GDEDRO CN1CC[NH+](C[C@@H]2CCC[C@@]3(CCN(c4ncnc(Cl)c4C#N)C3)O2)CC1 ZINC001164891831 721393439 /nfs/dbraw/zinc/39/34/39/721393439.db2.gz QKSFETULBDIWMT-KXBFYZLASA-N 1 0 390.919 1.767 20 30 GDEDRO CN1CC[NH+](C[C@@H]2CCC[C@@]3(CCN(c4ncc(C#N)cc4C#N)C3)O2)CC1 ZINC001164886168 721398185 /nfs/dbraw/zinc/39/81/85/721398185.db2.gz DOYOTGOHEHWLOE-FPOVZHCZSA-N 1 0 380.496 1.590 20 30 GDEDRO COc1ccnc(N2CC[C@@]3(C2)CCC[C@@H](C[NH+]2CCN(C)CC2)O3)c1C#N ZINC001164883655 721403024 /nfs/dbraw/zinc/40/30/24/721403024.db2.gz BPTRAUNFXPRLRT-LAUBAEHRSA-N 1 0 385.512 1.727 20 30 GDEDRO COc1cc(C#N)nc(N2CC[C@]3(C2)CCC[C@H](C[NH+]2CCN(C)CC2)O3)c1 ZINC001164890412 721415189 /nfs/dbraw/zinc/41/51/89/721415189.db2.gz SNPKLOZLGYNZIO-NQIIRXRSSA-N 1 0 385.512 1.727 20 30 GDEDRO N#Cc1c[nH]c2nc(N3CC[C@@H]4C[N@H+](Cc5cccnc5)CCO[C@H]4C3)ncc12 ZINC001164982004 722134302 /nfs/dbraw/zinc/13/43/02/722134302.db2.gz QQSSJUFGCGTINF-APWZRJJASA-N 1 0 389.463 1.952 20 30 GDEDRO N#Cc1cccc(C[NH2+]C[C@H]2CCCCN2C(=O)c2cc(-c3nn[nH]n3)c[nH]2)c1 ZINC001571299001 946234689 /nfs/dbraw/zinc/23/46/89/946234689.db2.gz NCORGAWDNWXYGL-QGZVFWFLSA-N 1 0 390.451 1.851 20 30 GDEDRO Cc1cc(N2C[C@H](NC(=O)c3c[nH]c(C#N)c3)CC[C@H]2C)c(-c2nn[nH]n2)c[nH+]1 ZINC001571303417 946334396 /nfs/dbraw/zinc/33/43/96/946334396.db2.gz QJRLAXIONLLCEW-TZMCWYRMSA-N 1 0 391.439 1.557 20 30 GDEDRO C#CCN(C(=O)[C@H](F)C(C)C)C1CCN(c2cc[nH+]cc2-c2nn[nH]n2)CC1 ZINC001573282494 946693211 /nfs/dbraw/zinc/69/32/11/946693211.db2.gz JOYXSAHYZLJYBC-QGZVFWFLSA-N 1 0 385.447 1.686 20 30 GDEDRO C#CCC[NH2+][C@@H]1CN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C[C@H]1c1ccccc1F ZINC001573282668 946695504 /nfs/dbraw/zinc/69/55/04/946695504.db2.gz MMFAPFQMUKTUGL-MAUKXSAKSA-N 1 0 393.426 1.555 20 30 GDEDRO C#CCO[C@H](C)C(=O)N(CC)[C@@H]1CC[N@H+](Cc2cccc(-c3nn[nH]n3)c2)C1 ZINC001573285682 946786043 /nfs/dbraw/zinc/78/60/43/946786043.db2.gz LEKHLWQATRYFCX-CRAIPNDOSA-N 1 0 382.468 1.328 20 30 GDEDRO C#CCO[C@H](C)C(=O)N1CCC[C@H]1C[N@H+](C)Cc1ccc(-c2nn[nH]n2)cc1 ZINC001573285742 946788162 /nfs/dbraw/zinc/78/81/62/946788162.db2.gz MPQDARQBCWAMOX-QAPCUYQASA-N 1 0 382.468 1.328 20 30 GDEDRO C#CCOCCC(=O)N1CCC[C@@H]([NH2+]Cc2cc(-c3nn[nH]n3)ccc2F)C1 ZINC001573286539 946812196 /nfs/dbraw/zinc/81/21/96/946812196.db2.gz DQSJZCJBKMOCGN-MRXNPFEDSA-N 1 0 386.431 1.126 20 30 GDEDRO C#Cc1ccc(C(=O)N(C)CC[N@H+](C)Cc2ccc(-c3nn[nH]n3)cc2)nc1 ZINC001573287220 946833788 /nfs/dbraw/zinc/83/37/88/946833788.db2.gz AHMHRDDAUQJKQE-UHFFFAOYSA-N 1 0 375.436 1.447 20 30 GDEDRO C#Cc1cncc(C(=O)N2C[C@@H]([NH2+]Cc3ccc(-c4nn[nH]n4)cc3)C[C@@H]2C)c1 ZINC001573290991 946913438 /nfs/dbraw/zinc/91/34/38/946913438.db2.gz UMFZZSHRQZPCSB-LIRRHRJNSA-N 1 0 387.447 1.636 20 30 GDEDRO C#Cc1cncc(C(=O)N[C@@H](C)[C@@H](C)[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)c1 ZINC001573292080 946929392 /nfs/dbraw/zinc/92/93/92/946929392.db2.gz OIXQHXXEFWCGKX-KGLIPLIRSA-N 1 0 375.436 1.540 20 30 GDEDRO C#Cc1cncc(C(=O)NC/C=C\C[NH2+]Cc2ccc(F)c(-c3nn[nH]n3)c2)c1 ZINC001573292659 946937258 /nfs/dbraw/zinc/93/72/58/946937258.db2.gz ZHLBHDDKDAODGS-ARJAWSKDSA-N 1 0 391.410 1.458 20 30 GDEDRO C=C1CCC(C(=O)N[C@@H]2C[N@@H+](Cc3ccccc3-c3nn[nH]n3)C[C@H]2O)CC1 ZINC001573295508 947019941 /nfs/dbraw/zinc/01/99/41/947019941.db2.gz DWWIKRNHVKNKQK-QZTJIDSGSA-N 1 0 382.468 1.274 20 30 GDEDRO C=C(Cl)C[N@@H+]1CC[C@@H]2[C@@H](CCCN2C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001573295936 947030212 /nfs/dbraw/zinc/03/02/12/947030212.db2.gz XTJVKPWUFFPLEQ-SWLSCSKDSA-N 1 0 375.864 1.874 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC[C@@H](C[N@H+](C)Cc2ccc(-c3nn[nH]n3)cc2F)C1 ZINC001573567144 947037499 /nfs/dbraw/zinc/03/74/99/947037499.db2.gz IZAZJFCFLZARAQ-KBPBESRZSA-N 1 0 385.447 1.836 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CC[C@H]2CC[C@@H](C1)[N@@H+]2Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001573567656 947052665 /nfs/dbraw/zinc/05/26/65/947052665.db2.gz QDNFHEBVKLTKDP-MAZHCROVSA-N 1 0 383.431 1.731 20 30 GDEDRO C[C@@H](C#N)C(=O)N1C[C@@H]2C[N@@H+](Cc3cc(-c4nn[nH]n4)ccc3F)CC[C@@H]2C1 ZINC001573570898 947096332 /nfs/dbraw/zinc/09/63/32/947096332.db2.gz WHUJYSUKADOCNS-BJJXKVORSA-N 1 0 383.431 1.446 20 30 GDEDRO C=C1CC(C)(C(=O)N(C)C[C@H](O)C[NH2+]Cc2ccc(-c3nn[nH]n3)cc2F)C1 ZINC001573300150 947106630 /nfs/dbraw/zinc/10/66/30/947106630.db2.gz VJCOTJSNPJJUCI-OAHLLOKOSA-N 1 0 388.447 1.271 20 30 GDEDRO C[C@@H](C#N)C(=O)N[C@H](C[NH2+]Cc1cc(-c2nn[nH]n2)ccc1F)C1CCCC1 ZINC001573573475 947120968 /nfs/dbraw/zinc/12/09/68/947120968.db2.gz NRCVKITWLKEUAY-YVEFUNNKSA-N 1 0 385.447 1.930 20 30 GDEDRO C[C@@H](C#N)C(=O)NCC[C@@H]1C[N@H+](Cc2ccc(-c3nn[nH]n3)cc2F)C[C@H]1C ZINC001573583471 947204627 /nfs/dbraw/zinc/20/46/27/947204627.db2.gz MMCDHUJVTPJDJC-GZBFAFLISA-N 1 0 385.447 1.740 20 30 GDEDRO C=C[C@](C)(O)CC(=O)NCC[C@@H](C)[NH2+]Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001573310853 947229034 /nfs/dbraw/zinc/22/90/34/947229034.db2.gz ZYSDIPSHKUZJDJ-XIKOKIGWSA-N 1 0 376.436 1.317 20 30 GDEDRO C[C@H](C#N)C(=O)NC[C@H]1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1-c1nn[nH]n1 ZINC001573584626 947230084 /nfs/dbraw/zinc/23/00/84/947230084.db2.gz ZOSJNDDNIFIABN-TXCZRRACSA-N 1 0 379.468 1.886 20 30 GDEDRO C=CCCCC(=O)NCC[NH+]1CCC(Nc2nccnc2-c2nn[nH]n2)CC1 ZINC001573334281 947450929 /nfs/dbraw/zinc/45/09/29/947450929.db2.gz CDUUNNUOAQNCFL-UHFFFAOYSA-N 1 0 385.476 1.006 20 30 GDEDRO C=CCCO[C@@H](C)C(=O)N1C[C@@H](C)[C@H]([NH2+]Cc2ccccc2-c2nn[nH]n2)C1 ZINC001573335559 947483420 /nfs/dbraw/zinc/48/34/20/947483420.db2.gz AKXADNYMVHFIIN-RVKKMQEKSA-N 1 0 384.484 1.784 20 30 GDEDRO C=CCCOCC(=O)N1C[C@@H](C)[C@H]([NH2+]Cc2ccc(-c3nn[nH]n3)c(F)c2)C1 ZINC001573335633 947484984 /nfs/dbraw/zinc/48/49/84/947484984.db2.gz BZQGEAVYILTIHC-CXAGYDPISA-N 1 0 388.447 1.535 20 30 GDEDRO C=CCCOCC(=O)N[C@@H]1CC[C@H](C)[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573337609 947518552 /nfs/dbraw/zinc/51/85/52/947518552.db2.gz ZDDXMVPUXGBNMF-UONOGXRCSA-N 1 0 390.513 1.990 20 30 GDEDRO C=CCOCC(=O)NC1CC[NH+](Cc2cc(-c3nn[nH]n3)ccc2OC)CC1 ZINC001573342814 947547242 /nfs/dbraw/zinc/54/72/42/947547242.db2.gz FANCLAUJXWVBFT-UHFFFAOYSA-N 1 0 386.456 1.159 20 30 GDEDRO C=CCOCC(=O)N1CCC(C[N@@H+](C)Cc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC001573343575 947560298 /nfs/dbraw/zinc/56/02/98/947560298.db2.gz QMUKZBJKNAAMDJ-UHFFFAOYSA-N 1 0 384.484 1.740 20 30 GDEDRO C=CCOCC(=O)N1CCC[C@H]2[C@H]1CC[N@@H+]2Cc1ccc(-c2nn[nH]n2)cc1 ZINC001573344033 947566769 /nfs/dbraw/zinc/56/67/69/947566769.db2.gz WXFOUYJMCVSVKC-ZWKOTPCHSA-N 1 0 382.468 1.635 20 30 GDEDRO C=CCOCC[N@@H+]1CC[C@H]2[C@H](CCCN2C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1 ZINC001573349147 947590654 /nfs/dbraw/zinc/59/06/54/947590654.db2.gz ZIXOFPGOMBYRGR-PBHICJAKSA-N 1 0 385.472 1.324 20 30 GDEDRO CC(C)(C)C#CC(=O)N1C[C@@H]2C[N@@H+](Cc3cccc(-c4nn[nH]n4)c3)C[C@@H]2C1 ZINC001573793768 949304973 /nfs/dbraw/zinc/30/49/73/949304973.db2.gz YTMKJULKBUGXNK-HDICACEKSA-N 1 0 378.480 1.806 20 30 GDEDRO C[C@@H]1[C@H](NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)CCC[N@@H+]1Cc1cccc(C#N)c1 ZINC001575891915 950036518 /nfs/dbraw/zinc/03/65/18/950036518.db2.gz PHFGAIJBXBMJCL-CZUORRHYSA-N 1 0 390.451 1.849 20 30 GDEDRO C[C@H](CN(C)C(=O)c1cc(C#N)c[nH]1)[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001574745163 950372194 /nfs/dbraw/zinc/37/21/94/950372194.db2.gz GCZVBMLLJOMUNR-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@H]1[C@@H]([NH2+]Cc2ccc(-c3nn[nH]n3)s2)CCN1C(=O)c1ccc(C#N)[nH]1 ZINC001575908906 950383270 /nfs/dbraw/zinc/38/32/70/950383270.db2.gz XAYWQDVRJSGLNF-MFKMUULPSA-N 1 0 382.453 1.521 20 30 GDEDRO C[C@H](CN(C)C(=O)c1ccc(-c2nn[nH]n2)[nH]1)[NH2+]Cc1ccc(C#N)cc1F ZINC001574755758 950595521 /nfs/dbraw/zinc/59/55/21/950595521.db2.gz VGRPTSAIRRSEDX-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H](C[C@H](C)[NH2+]Cc1cccc(C#N)c1)NC(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001574530724 950996303 /nfs/dbraw/zinc/99/63/03/950996303.db2.gz WHNRHHRKNDGTSC-QWHCGFSZSA-N 1 0 378.440 1.753 20 30 GDEDRO C[C@H](C[NH2+]Cc1cc(F)ccc1C#N)N(C)C(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001575080716 951714289 /nfs/dbraw/zinc/71/42/89/951714289.db2.gz NEUGMOFWFLKRDH-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H](C[NH2+]Cc1ccc(F)c(C#N)c1)N(C)C(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001575105402 951894322 /nfs/dbraw/zinc/89/43/22/951894322.db2.gz IVBPBBMCFVNUJJ-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO N#Cc1ccccc1C[NH2+][C@H]1C[C@@H](CNC(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001571120845 952510759 /nfs/dbraw/zinc/51/07/59/952510759.db2.gz RGVMUBLOVKSKCH-DRQUAOQDSA-N 1 0 376.424 1.365 20 30 GDEDRO N#Cc1ccc(C[NH2+][C@H]2C[C@@H](NC(=O)c3cc(-c4nn[nH]n4)c[nH]3)C2)c(F)c1 ZINC001571155184 952693705 /nfs/dbraw/zinc/69/37/05/952693705.db2.gz JXLZCYKFSYYCOD-OKILXGFUSA-N 1 0 380.387 1.256 20 30 GDEDRO COc1ccc(-c2nn[nH]n2)cc1C[N@H+](C)C[C@H]1CCN(C(=O)[C@@H](C)C#N)C1 ZINC001571232629 953188373 /nfs/dbraw/zinc/18/83/73/953188373.db2.gz INKBONINPWNKOP-UONOGXRCSA-N 1 0 383.456 1.315 20 30 GDEDRO CNS(=O)(=O)c1ccc([C@@H](C)[NH2+]CC(=O)Nc2sccc2C#N)cc1 ZINC000181039542 530776609 /nfs/dbraw/zinc/77/66/09/530776609.db2.gz MMAGXGYHWNQPRB-LLVKDONJSA-N 1 0 378.479 1.817 20 30 GDEDRO C=C(C)C[N@@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000181328012 530781625 /nfs/dbraw/zinc/78/16/25/530781625.db2.gz QEZVSFSZWOZQSD-UHFFFAOYSA-N 1 0 385.917 1.681 20 30 GDEDRO CC[NH+]1CCN(C[C@H](C)CNS(=O)(=O)c2ccc(C#N)c(Cl)c2)CC1 ZINC000096999470 530819207 /nfs/dbraw/zinc/81/92/07/530819207.db2.gz RBEIIGIZLURAFE-CQSZACIVSA-N 1 0 384.933 1.764 20 30 GDEDRO CC[NH+]1CCN([C@H]2CCN(S(=O)(=O)c3cccc(Cl)c3C#N)C2)CC1 ZINC000113944253 530892183 /nfs/dbraw/zinc/89/21/83/530892183.db2.gz XSSOPYFFBOQSRF-AWEZNQCLSA-N 1 0 382.917 1.612 20 30 GDEDRO Cc1nc(NC(=O)C(=O)N(CCC#N)CCC[NH+](C)C)ccc1Br ZINC000194066572 530998956 /nfs/dbraw/zinc/99/89/56/530998956.db2.gz ZDIBPXNZQLTGMW-UHFFFAOYSA-N 1 0 396.289 1.785 20 30 GDEDRO C#CCNC(=O)[C@@H](C)[N@@H+]1CCC[C@@H](C(=O)Nc2ccc(Br)cn2)C1 ZINC000249683459 531089021 /nfs/dbraw/zinc/08/90/21/531089021.db2.gz IPWLLIQIRWNIDK-CHWSQXEVSA-N 1 0 393.285 1.633 20 30 GDEDRO C[NH+]=C(NCC(=O)NC1CC1)N[C@H]1CCN(c2ccc(Br)cc2)C1 ZINC000262915205 531134314 /nfs/dbraw/zinc/13/43/14/531134314.db2.gz KFLOEGLLJQOGBI-AWEZNQCLSA-N 1 0 394.317 1.471 20 30 GDEDRO COc1ccccc1CNC(=[NH2+])NCCN(C)S(=O)(=O)c1cccs1 ZINC000151405632 531137135 /nfs/dbraw/zinc/13/71/35/531137135.db2.gz OCPVFEHHQXGSMI-UHFFFAOYSA-N 1 0 382.511 1.482 20 30 GDEDRO C=CCNC(=[NH2+])NC[C@@H](O)COc1ccc(I)cc1 ZINC000264268261 531176550 /nfs/dbraw/zinc/17/65/50/531176550.db2.gz LDAUIYUMVXPMNR-LLVKDONJSA-N 1 0 375.210 1.121 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)C(=O)Nc1ccc(I)cc1 ZINC000293297039 531413410 /nfs/dbraw/zinc/41/34/10/531413410.db2.gz HDXMPPUIQMCLNM-UHFFFAOYSA-N 1 0 399.232 1.301 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2CC[C@@H]([NH+]3CC=CC3)C2)ccc1Br ZINC000293551021 531428064 /nfs/dbraw/zinc/42/80/64/531428064.db2.gz YVRYYLBDQYVBBY-CQSZACIVSA-N 1 0 389.253 1.732 20 30 GDEDRO N#Cc1cc(Br)ccc1C(=O)NCCC[N@H+]1CCC[C@@H](C(N)=O)C1 ZINC000448874638 531461827 /nfs/dbraw/zinc/46/18/27/531461827.db2.gz ONNBRTCRVBKLJG-GFCCVEGCSA-N 1 0 393.285 1.638 20 30 GDEDRO N#Cc1c(Br)cccc1OCC(=O)NCC1CC[NH+](CCO)CC1 ZINC000450170171 531487557 /nfs/dbraw/zinc/48/75/57/531487557.db2.gz VGYLLCFSXRYAJT-UHFFFAOYSA-N 1 0 396.285 1.520 20 30 GDEDRO COC[C@@]1(CNC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CCC[NH2+]1 ZINC000415704785 531517147 /nfs/dbraw/zinc/51/71/47/531517147.db2.gz HZZCIJWEVAKYII-INIZCTEOSA-N 1 0 395.257 1.144 20 30 GDEDRO COCC[NH2+]CCCNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1 ZINC000550765303 531527147 /nfs/dbraw/zinc/52/71/47/531527147.db2.gz ZLOVYWWRXSUIMA-UHFFFAOYSA-N 1 0 383.246 1.002 20 30 GDEDRO N#Cc1ncc(NC(=O)NC[C@@H](N2CC[NH2+]CC2)C(F)(F)F)cc1Cl ZINC000415803826 531534355 /nfs/dbraw/zinc/53/43/55/531534355.db2.gz IVNJMMWDRYYIDQ-GFCCVEGCSA-N 1 0 376.770 1.564 20 30 GDEDRO CN(CCC#N)C[C@@H](O)C[NH2+]Cc1cc(Br)c2c(c1)OCCO2 ZINC000583138745 531566445 /nfs/dbraw/zinc/56/64/45/531566445.db2.gz HLIHIMSBXMNENK-ZDUSSCGKSA-N 1 0 384.274 1.516 20 30 GDEDRO CC[NH+]1CCN([C@@H](C)CNS(=O)(=O)c2ccc(CC#N)cc2Cl)CC1 ZINC000451426714 531612649 /nfs/dbraw/zinc/61/26/49/531612649.db2.gz IGIGXNKDLCEAAX-AWEZNQCLSA-N 1 0 384.933 1.710 20 30 GDEDRO C[N@@H+]1C[C@H]2CCN(C(=O)C(=O)Nc3ccc(Br)c(C#N)c3)[C@@H]2C1 ZINC000590279368 531686523 /nfs/dbraw/zinc/68/65/23/531686523.db2.gz BONYLQKGJCHZBV-QMTHXVAHSA-N 1 0 377.242 1.422 20 30 GDEDRO C=CCNC(=O)c1cccc(S(=O)(=O)N2C[C@@H](SC)[C@H]([NH+](C)C)C2)c1 ZINC000503224158 531689982 /nfs/dbraw/zinc/68/99/82/531689982.db2.gz PXJCASPIOMWASR-HZPDHXFCSA-N 1 0 383.539 1.269 20 30 GDEDRO COCCN(CCC#N)S(=O)(=O)N[C@@H](C[NH+](C)C)c1ccc(Cl)cc1 ZINC000282522865 531765842 /nfs/dbraw/zinc/76/58/42/531765842.db2.gz AHJWVDUEWJLDBA-INIZCTEOSA-N 1 0 388.921 1.639 20 30 GDEDRO CO[C@H]1CCN(S(=O)(=O)c2ccc(C#N)c(Br)c2)[C@H](C[NH3+])C1 ZINC000592386077 531783993 /nfs/dbraw/zinc/78/39/93/531783993.db2.gz BFDPYEXCDIZFBD-RYUDHWBXSA-N 1 0 388.287 1.448 20 30 GDEDRO CN(C[C@H]1CCC[N@H+](CCC(=O)Nc2sccc2C#N)C1)S(C)(=O)=O ZINC000511081092 531790804 /nfs/dbraw/zinc/79/08/04/531790804.db2.gz LYNGZNTVRZHVLM-CYBMUJFWSA-N 1 0 384.527 1.552 20 30 GDEDRO C=CCN(Cc1ccc(Cl)s1)C(=O)C(=O)N1CCN(C[C@@H](C)O)CC1 ZINC000297900402 531831876 /nfs/dbraw/zinc/83/18/76/531831876.db2.gz ROKKKKKPJJZHHH-CYBMUJFWSA-N 1 0 385.917 1.441 20 30 GDEDRO CC#CC[C@@H](CO)[NH2+]Cc1cc(Br)ccc1O[C@@H](C)C(=O)NC ZINC000641767613 531852214 /nfs/dbraw/zinc/85/22/14/531852214.db2.gz MRCXIPSHHPUESL-WFASDCNBSA-N 1 0 383.286 1.826 20 30 GDEDRO COC[C@H](C)NC(=[NH2+])NCCOc1ccc(S(=O)(=O)C(F)(F)F)cc1 ZINC000270926810 531942921 /nfs/dbraw/zinc/94/29/21/531942921.db2.gz PAUPBHOSRGTIDD-JTQLQIEISA-N 1 0 383.392 1.298 20 30 GDEDRO CN(CCC[NH+](C)C)CCNC(=O)COc1cccc(Br)c1C#N ZINC000597992481 531962818 /nfs/dbraw/zinc/96/28/18/531962818.db2.gz MIRCJWAXEMNYRS-UHFFFAOYSA-N 1 0 397.317 1.699 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2C[C@@H]3CC[C@@H]([NH3+])[C@@H]3C2)cc1Br ZINC000574973597 532006655 /nfs/dbraw/zinc/00/66/55/532006655.db2.gz YDLVOXCZZGJRBA-ZKYQVNSYSA-N 1 0 377.242 1.455 20 30 GDEDRO N#CCCC[C@@H]([NH3+])C(=O)NCc1nnc(-c2ccc(Br)cc2)[nH]1 ZINC000424115958 532084675 /nfs/dbraw/zinc/08/46/75/532084675.db2.gz WHCMRGHJGFHJCY-GFCCVEGCSA-N 1 0 377.246 1.872 20 30 GDEDRO CS[C@@H]1CN(C(=O)Nc2nc(CN3CCOCC3)cs2)C[C@H]1[NH+](C)C ZINC000329029736 532094460 /nfs/dbraw/zinc/09/44/60/532094460.db2.gz WTRAGGODMFJDKC-ZIAGYGMSSA-N 1 0 385.559 1.498 20 30 GDEDRO C[C@H]1C[C@H](NC(=O)NCC2(O)CC[NH+](C)CC2)c2ccsc2S1(=O)=O ZINC000329631607 532108347 /nfs/dbraw/zinc/10/83/47/532108347.db2.gz RNRMRDRVFIIQPQ-AAEUAGOBSA-N 1 0 387.527 1.315 20 30 GDEDRO Cc1c(NC(=O)C(=O)NC[C@H]2CCC[N@H+]2C)ccc(Br)c1C#N ZINC000425747186 532148560 /nfs/dbraw/zinc/14/85/60/532148560.db2.gz SHUDEQYIJMZHGS-LLVKDONJSA-N 1 0 379.258 1.778 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)C(=O)N(C)Cc2cc(Br)cn2C)CC1 ZINC000286619286 532164477 /nfs/dbraw/zinc/16/44/77/532164477.db2.gz LUULKAGOXPOYIU-UHFFFAOYSA-N 1 0 397.317 1.513 20 30 GDEDRO C[N@@H+]1CC[C@@H]2OCCN(C(=O)COc3cccc(Br)c3C#N)[C@@H]2C1 ZINC000333036671 532216656 /nfs/dbraw/zinc/21/66/56/532216656.db2.gz DGEGXXUHCQHQJS-ZBFHGGJFSA-N 1 0 394.269 1.631 20 30 GDEDRO CS(=O)(=O)N[C@@H]1CCCC[C@H]1[NH2+]CC(=O)Nc1cc(Cl)ccc1C#N ZINC000429709028 532232150 /nfs/dbraw/zinc/23/21/50/532232150.db2.gz MNWHCGRLIOFJFT-ZIAGYGMSSA-N 1 0 384.889 1.600 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2CC[NH+]3CCC2CC3)cc1Br ZINC000376857938 532232207 /nfs/dbraw/zinc/23/22/07/532232207.db2.gz KYMXWSLQMFHBRB-UHFFFAOYSA-N 1 0 377.242 1.566 20 30 GDEDRO C[N@@H+]1CC[C@@H]2OCCN(C(=O)COc3ccc(C#N)c(Br)c3)[C@H]2C1 ZINC000333112326 532220252 /nfs/dbraw/zinc/22/02/52/532220252.db2.gz SKTCCRMNOQPBTG-HOTGVXAUSA-N 1 0 394.269 1.631 20 30 GDEDRO C#CCNC(=O)C1CC[NH+](Cc2ccc(-c3nn[nH]n3)cc2OC(F)F)CC1 ZINC000819701346 606486267 /nfs/dbraw/zinc/48/62/67/606486267.db2.gz DMTULQXLQAPRPG-UHFFFAOYSA-N 1 0 390.394 1.430 20 30 GDEDRO N#Cc1cccc(OCCC[NH+]2CCN(c3ncccc3-c3nn[nH]n3)CC2)c1 ZINC000822836954 606884115 /nfs/dbraw/zinc/88/41/15/606884115.db2.gz BUKDPRANYPBWFA-UHFFFAOYSA-N 1 0 390.451 1.724 20 30 GDEDRO C[NH2+]CCCc1[nH]nc(NC(=O)[C@@H](C)Oc2ccc(C#N)cc2)c1-c1nn[nH]n1 ZINC000826073081 608019274 /nfs/dbraw/zinc/01/92/74/608019274.db2.gz DECPFJLGBCRBLM-LLVKDONJSA-N 1 0 395.427 1.019 20 30 GDEDRO C[NH2+]CCCc1[nH]nc(NC(=O)c2c(F)cc(-c3nn[nH]n3)cc2F)c1C#N ZINC000826077560 608020678 /nfs/dbraw/zinc/02/06/78/608020678.db2.gz MIFFHRRQUCLHGX-UHFFFAOYSA-N 1 0 387.354 1.144 20 30 GDEDRO C[C@@H]([NH2+]CCS(=O)(=O)c1cccc(C#N)c1)c1cccc(-c2nn[nH]n2)c1 ZINC000824598551 608483341 /nfs/dbraw/zinc/48/33/41/608483341.db2.gz GCSZITPMALGUKQ-CYBMUJFWSA-N 1 0 382.449 1.863 20 30 GDEDRO C#CC[N@H+]1CCC[C@H]1COC(=O)[C@H]1CCCN1c1ccc(-c2nn[nH]n2)cc1 ZINC000823849797 609255703 /nfs/dbraw/zinc/25/57/03/609255703.db2.gz AESPLHFDIXOYTM-ZWKOTPCHSA-N 1 0 380.452 1.476 20 30 GDEDRO Cn1cnc(S(=O)(=O)N(CC[NH+](C)C)Cc2cccc(C#N)c2)c1Cl ZINC000065975153 644539227 /nfs/dbraw/zinc/53/92/27/644539227.db2.gz FYYPTVIYZFEVCF-UHFFFAOYSA-N 1 0 381.889 1.698 20 30 GDEDRO CC[NH+]=C(NCCNS(=O)(=O)c1cccs1)N1CC[C@]2(CCOC2)C1 ZINC000157999553 644833178 /nfs/dbraw/zinc/83/31/78/644833178.db2.gz GAKAGLHFTYUDHS-INIZCTEOSA-N 1 0 386.543 1.104 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)Nc1ccc(C)cc1OCC[NH+](C)C ZINC000164380420 644862316 /nfs/dbraw/zinc/86/23/16/644862316.db2.gz CHQJSSLFOWORSQ-UHFFFAOYSA-N 1 0 384.274 1.899 20 30 GDEDRO CS(=O)(=O)N1CC[C@H](CNC(=[NH2+])Nc2cccc(OC(F)(F)F)c2)C1 ZINC000262371006 645129328 /nfs/dbraw/zinc/12/93/28/645129328.db2.gz LRGSFLUUOSWTNV-SNVBAGLBSA-N 1 0 380.392 1.593 20 30 GDEDRO C[NH+]=C(NCC(=O)NC1CC1)N[C@H]1CCN(c2ccccc2Br)C1 ZINC000262691929 645135959 /nfs/dbraw/zinc/13/59/59/645135959.db2.gz AEAAXIBYJAMKTA-ZDUSSCGKSA-N 1 0 394.317 1.471 20 30 GDEDRO [NH2+]=C(NCCNS(=O)(=O)c1ccc(Cl)cc1F)N1CCCCCC1 ZINC000262822922 645141206 /nfs/dbraw/zinc/14/12/06/645141206.db2.gz YVMUAZAPZSDPNZ-UHFFFAOYSA-N 1 0 376.885 1.948 20 30 GDEDRO C[NH+]=C(NCCN1CCOCC1)NC[C@@H](C)Oc1ccccc1Br ZINC000304732216 645239229 /nfs/dbraw/zinc/23/92/29/645239229.db2.gz RIIDQOMBDHPLGS-CQSZACIVSA-N 1 0 399.333 1.714 20 30 GDEDRO CS(=O)(=O)Nc1ccc(OCCNC(=[NH2+])NCCc2cccs2)cc1 ZINC000305771632 645239723 /nfs/dbraw/zinc/23/97/23/645239723.db2.gz RFMDDQFWEFMANC-UHFFFAOYSA-N 1 0 382.511 1.645 20 30 GDEDRO CC[N@@H+]1C[C@@]2(C[C@@H](O)[C@H](NS(=O)(=O)c3ccsc3C#N)C2)[C@@H]1C(C)C ZINC000920303905 660269850 /nfs/dbraw/zinc/26/98/50/660269850.db2.gz TXTKGKDZHCVAFN-UTJXIGIESA-N 1 0 383.539 1.768 20 30 GDEDRO C[N@@H+]1CCC[C@@H](CNC(=O)C(=O)Nc2cccc(C#N)c2Br)C1 ZINC000580823722 651941970 /nfs/dbraw/zinc/94/19/70/651941970.db2.gz JPARZDAAYFPYFR-NSHDSACASA-N 1 0 379.258 1.717 20 30 GDEDRO N#Cc1cc(Br)ccc1N1CC(C(=O)NCC[NH+]2CCCC2)C1 ZINC000592747929 652201140 /nfs/dbraw/zinc/20/11/40/652201140.db2.gz RMZAOCCXHMFOBY-UHFFFAOYSA-N 1 0 377.286 1.969 20 30 GDEDRO COC(=O)[C@@H]1CN(C(=O)Cc2ccc(Br)cc2C#N)CC[N@H+](C)C1 ZINC000593744394 652246734 /nfs/dbraw/zinc/24/67/34/652246734.db2.gz SAFRLIUGDZERMP-AWEZNQCLSA-N 1 0 394.269 1.426 20 30 GDEDRO COCC[N@H+](C)CCN1C[C@H](Nc2ncc(Br)cc2C#N)CC1=O ZINC000601178101 652564705 /nfs/dbraw/zinc/56/47/05/652564705.db2.gz LHEPCRZQWCWBAH-CQSZACIVSA-N 1 0 396.289 1.307 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)O[C@H](C(N)=O)c2cccc(Br)c2)CC1 ZINC000772113404 654555901 /nfs/dbraw/zinc/55/59/01/654555901.db2.gz NXYUPVXCJBSYFF-HNNXBMFYSA-N 1 0 379.254 1.864 20 30 GDEDRO NC(=NOCC(=O)NC1CC[NH+](C2CC2)CC1)c1ccc(Br)cc1 ZINC000782949602 654849403 /nfs/dbraw/zinc/84/94/03/654849403.db2.gz JSLFCLBSSVAINI-UHFFFAOYSA-N 1 0 395.301 1.829 20 30 GDEDRO C[C@H](Cn1cc(Br)ccc1=O)[NH2+]CCNC(=O)C1N=CC=CC1=O ZINC000788648548 655001213 /nfs/dbraw/zinc/00/12/13/655001213.db2.gz YXXASDGJBRZBPU-YZSSSTSJSA-N 1 0 395.257 1.115 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)c1ccc([N+](=O)[O-])cc1I ZINC000834494148 655070431 /nfs/dbraw/zinc/07/04/31/655070431.db2.gz KUTAVYAGAXYOGS-RDDDGLTNSA-N 1 0 386.149 1.041 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)[C@H]1CC(=O)N(c2cccc(Br)c2)C1 ZINC000834515891 655071498 /nfs/dbraw/zinc/07/14/98/655071498.db2.gz DCVGPXJLQFDCQC-MISXGVKJSA-N 1 0 377.242 1.030 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)C(=O)Nc1ccccc1I ZINC000815861179 655306580 /nfs/dbraw/zinc/30/65/80/655306580.db2.gz VGLUMVZWLOXZOQ-UHFFFAOYSA-N 1 0 399.232 1.301 20 30 GDEDRO COCCOc1ccc(Br)cc1NC(=O)N[C@@H]1C[NH2+]C[C@H]1C#N ZINC000841175825 655312134 /nfs/dbraw/zinc/31/21/34/655312134.db2.gz HPNMJEVGPPVNSW-ZWNOBZJWSA-N 1 0 383.246 1.707 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)Nc1ccnn1Cc1ccccc1Br ZINC000841199125 655313523 /nfs/dbraw/zinc/31/35/23/655313523.db2.gz BGTFWWZUBGBCPT-TZMCWYRMSA-N 1 0 389.257 1.927 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)[C@H]1CCN(c2ccccc2Br)C1=O ZINC000818593350 655376928 /nfs/dbraw/zinc/37/69/28/655376928.db2.gz VICNJUQEGTTXGY-CQSZACIVSA-N 1 0 392.297 1.873 20 30 GDEDRO C=C(Br)C[NH2+]C[C@@H](O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC000818979660 655382768 /nfs/dbraw/zinc/38/27/68/655382768.db2.gz TYFORJHZKRSBSE-MRXNPFEDSA-N 1 0 384.318 1.676 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)C[C@H]1c2cc(Br)ccc2NC1=O ZINC000820688633 655413776 /nfs/dbraw/zinc/41/37/76/655413776.db2.gz WOVBRKYHDDHSRO-AWEZNQCLSA-N 1 0 378.270 1.946 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2C[C@@H]3C[N@H+](C)CC[C@@H]3C2)s1 ZINC000823029875 655455603 /nfs/dbraw/zinc/45/56/03/655455603.db2.gz SSAQMSYRAZTBOD-KGLIPLIRSA-N 1 0 383.539 1.165 20 30 GDEDRO C=CCN1C(=S)N=NC1c1sc(NC(=O)[C@H](N)CC[NH+](C)C)nc1C ZINC000846669612 655458612 /nfs/dbraw/zinc/45/86/12/655458612.db2.gz PWWCBAOSXVPRNS-SNVBAGLBSA-N 1 0 381.531 1.402 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N(C)[C@H]2CC[N@@H+](C(C)C)C2)s1 ZINC000823468509 655463659 /nfs/dbraw/zinc/46/36/59/655463659.db2.gz RNMRCCSXOBEORC-AWEZNQCLSA-N 1 0 385.555 1.696 20 30 GDEDRO C=CCNS(=O)(=O)c1cc(C(=O)N[C@@H](CC[NH3+])C(F)(F)F)ccc1F ZINC000825207106 655485804 /nfs/dbraw/zinc/48/58/04/655485804.db2.gz DDTIWPLFOPSYQL-LBPRGKRZSA-N 1 0 383.367 1.300 20 30 GDEDRO C#CC[N@@H+](C)CCCNC(=O)NCc1cc(OC)c(O)cc1Br ZINC000827114734 655506071 /nfs/dbraw/zinc/50/60/71/655506071.db2.gz OPNUHCKLXNXOHZ-UHFFFAOYSA-N 1 0 384.274 1.918 20 30 GDEDRO Cn1ncc(I)c1CNC(=O)[C@@H]([NH3+])CCCCC#N ZINC000868051196 656138623 /nfs/dbraw/zinc/13/86/23/656138623.db2.gz CMMUMMZAUDHSQD-JTQLQIEISA-N 1 0 375.214 1.052 20 30 GDEDRO C#CCN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(Cl)c(C(=O)OC)c1 ZINC000922023389 656442690 /nfs/dbraw/zinc/44/26/90/656442690.db2.gz IXRCLKKFGMCAGU-UHFFFAOYSA-N 1 0 384.885 1.845 20 30 GDEDRO C=C(Cl)C[C@@H]([NH3+])C(=O)N1CCN(Cc2noc(-c3cccs3)n2)CC1 ZINC000876879342 656636711 /nfs/dbraw/zinc/63/67/11/656636711.db2.gz KCTDPLZKFYPPKG-GFCCVEGCSA-N 1 0 381.889 1.912 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)C[C@@](O)(c2nc(C)cs2)C(F)(F)F)CC1 ZINC000928656726 656920533 /nfs/dbraw/zinc/92/05/33/656920533.db2.gz CGQPPJRDWNQRBP-OAHLLOKOSA-N 1 0 375.416 1.805 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)CSc2nnc(-c3cccs3)n2C)CC1 ZINC000928657922 656920677 /nfs/dbraw/zinc/92/06/77/656920677.db2.gz FCGIHDZKOFEARI-UHFFFAOYSA-N 1 0 375.523 1.850 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)CNC(=O)c2cccc(Br)c2)CC1 ZINC000928660446 656921147 /nfs/dbraw/zinc/92/11/47/656921147.db2.gz FGHJLRHKDSOQJY-UHFFFAOYSA-N 1 0 378.270 1.393 20 30 GDEDRO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)N=S(C)(C)=O ZINC000882082886 657038562 /nfs/dbraw/zinc/03/85/62/657038562.db2.gz SUSJHCKLOHIUHL-UHFFFAOYSA-N 1 0 385.559 1.839 20 30 GDEDRO N#Cc1cnc(N2CCC(O)(C[NH+]3CCOCC3)CC2)c(Br)c1 ZINC000882169704 657061973 /nfs/dbraw/zinc/06/19/73/657061973.db2.gz ZBLCORYDTRSKHF-UHFFFAOYSA-N 1 0 381.274 1.379 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)Nc1cc(Br)cc2c1NC(=O)CO2 ZINC000932432623 657184769 /nfs/dbraw/zinc/18/47/69/657184769.db2.gz KSTDPVVJQDZDNB-UHFFFAOYSA-N 1 0 395.257 1.857 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC000934315219 657351964 /nfs/dbraw/zinc/35/19/64/657351964.db2.gz JRZLMNKEGDRYKB-HNNXBMFYSA-N 1 0 397.317 1.496 20 30 GDEDRO C#CCN(C(=O)Cc1csc(S[C@@H](C)C(N)=O)n1)C1CC[NH+](C)CC1 ZINC000886572334 657675782 /nfs/dbraw/zinc/67/57/82/657675782.db2.gz IGQVPSNCHGZVCZ-LBPRGKRZSA-N 1 0 380.539 1.208 20 30 GDEDRO CC[NH+](CC)CC(=O)N1CCN(C(=O)Nc2nc(Cl)c(C#N)s2)CC1 ZINC000888411135 657900706 /nfs/dbraw/zinc/90/07/06/657900706.db2.gz NRKZOULVXHMOJC-UHFFFAOYSA-N 1 0 384.893 1.686 20 30 GDEDRO N#Cc1cc(Br)ccc1CC(=O)N1CC[C@@H]2[C@@H]1CCC[N@H+]2CCO ZINC000889747708 658028218 /nfs/dbraw/zinc/02/82/18/658028218.db2.gz BLZLUGUDBAQHFX-SJORKVTESA-N 1 0 392.297 1.921 20 30 GDEDRO C#CCC[NH+]1CCC(NC(=O)CSc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000900798948 659146399 /nfs/dbraw/zinc/14/63/99/659146399.db2.gz QXQOKOPGZCYYMU-UHFFFAOYSA-N 1 0 381.523 1.030 20 30 GDEDRO C[NH2+]CCOCCN(C)S(=O)(=O)c1ccc(Br)c(C#N)c1 ZINC000903512315 659321984 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N#Cc1cc(C(F)(F)N2Cc3ncnn3C3(CC[NH2+]CC3)C2)cc(Cl)n1 ZINC001164414968 718885191 /nfs/dbraw/zinc/88/51/91/718885191.db2.gz BSYXNHNQVWOKOR-UHFFFAOYSA-N 1 0 379.802 1.842 20 30 GDEDRO CC(C)[N@H+](C)Cc1cc(=O)n2c(n1)CN(c1ncc(Cl)nc1C#N)CCC2 ZINC001164811361 720214555 /nfs/dbraw/zinc/21/45/55/720214555.db2.gz GNTBTBLKHVOOLG-UHFFFAOYSA-N 1 0 387.875 1.809 20 30 GDEDRO COc1cc(N2CC[C@H]3[C@@H]2CCC(=O)N3CC2CC[NH+](C)CC2)ncc1C#N ZINC001164817935 720289974 /nfs/dbraw/zinc/28/99/74/720289974.db2.gz HJVBJHUJKAMECJ-ROUUACIJSA-N 1 0 383.496 1.873 20 30 GDEDRO COc1ccnc(N2CC[C@H]3[C@H]2CCC(=O)N3CC2CC[NH+](C)CC2)c1C#N ZINC001164822104 720310709 /nfs/dbraw/zinc/31/07/09/720310709.db2.gz MVGILEDYCNYSNB-MSOLQXFVSA-N 1 0 383.496 1.873 20 30 GDEDRO N#Cc1cc2c(nc1N1CC[N@@H+]3C[C@H](Oc4cncnc4)C[C@@H]3C1)CCOC2 ZINC001164744162 720791380 /nfs/dbraw/zinc/79/13/80/720791380.db2.gz HMSLVMJNVLEUAF-IAGOWNOFSA-N 1 0 378.436 1.158 20 30 GDEDRO N#Cc1cc(Cl)nnc1N1CC[C@@H]2[C@H](C[C@@H](Cn3cncn3)[N@@H+]2CC2CC2)C1 ZINC001164741284 720819048 /nfs/dbraw/zinc/81/90/48/720819048.db2.gz NCLPMWOWGMCBJF-IXDOHACOSA-N 1 0 398.902 1.973 20 30 GDEDRO C[NH+](C)CCNC(=O)c1noc2c1CN(c1nc(Cl)c(F)cc1C#N)CC2 ZINC001164750160 720945203 /nfs/dbraw/zinc/94/52/03/720945203.db2.gz JNKZTDKSSFOMMH-UHFFFAOYSA-N 1 0 392.822 1.588 20 30 GDEDRO C[NH+](C)CCNC(=O)c1noc2c1CN(c1cc(C#N)c3ccccc3n1)CC2 ZINC001164753342 720962739 /nfs/dbraw/zinc/96/27/39/720962739.db2.gz CLWBBXWVKZZWQG-UHFFFAOYSA-N 1 0 390.447 1.949 20 30 GDEDRO C=CCNC(=O)c1cccnc1N1C[C@@H]2C[N@H+](Cc3cnn(C)c3)CC[C@@H]2C1 ZINC001164765953 721197240 /nfs/dbraw/zinc/19/72/40/721197240.db2.gz ITNHRLXYUWNSAA-MSOLQXFVSA-N 1 0 380.496 1.689 20 30 GDEDRO CN(C)C(=O)C[N@@H+]1CCOCC2(CCN(c3nccc(C#N)c3F)CC2)C1 ZINC001164868968 721272093 /nfs/dbraw/zinc/27/20/93/721272093.db2.gz HPQMXGJCAYEPPO-UHFFFAOYSA-N 1 0 375.448 1.099 20 30 GDEDRO CN1CC[NH+](C[C@@H]2CCC[C@]3(CCN(c4nc(Cl)cnc4C#N)C3)O2)CC1 ZINC001164885043 721393793 /nfs/dbraw/zinc/39/37/93/721393793.db2.gz CDBPNYGLBVEWLM-HNAYVOBHSA-N 1 0 390.919 1.767 20 30 GDEDRO CN1CC[NH+](C[C@H]2CCC[C@@]3(CCN(c4ncc(C#N)cc4C#N)C3)O2)CC1 ZINC001164886158 721398587 /nfs/dbraw/zinc/39/85/87/721398587.db2.gz DOYOTGOHEHWLOE-CTNGQTDRSA-N 1 0 380.496 1.590 20 30 GDEDRO C#CCC1(C(=O)N2CC[C@@H](Nc3cc[nH+]cc3-c3nn[nH]n3)C2)CCCCC1 ZINC001573278985 946627525 /nfs/dbraw/zinc/62/75/25/946627525.db2.gz AWECXMQFFMPWGD-OAHLLOKOSA-N 1 0 379.468 1.670 20 30 GDEDRO C#CCN(C(=O)[C@H]1CC12CC2)C1CCN(c2cc(C)[nH+]cc2-c2nn[nH]n2)CC1 ZINC001573282606 946695017 /nfs/dbraw/zinc/69/50/17/946695017.db2.gz LAIAMGXOHVPIDL-QGZVFWFLSA-N 1 0 391.479 1.801 20 30 GDEDRO C#CCCCC(=O)N1C[C@H](C)[C@@H](C[NH2+]Cc2ccc(-c3nn[nH]n3)cc2F)C1 ZINC001573284567 946750253 /nfs/dbraw/zinc/75/02/53/946750253.db2.gz GKFTYBLVBMYLLS-YOEHRIQHSA-N 1 0 384.459 1.993 20 30 GDEDRO C#CCO[C@H](C)C(=O)N1CC[C@H](C[N@H+](C)Cc2ccccc2-c2nn[nH]n2)C1 ZINC001573285193 946771925 /nfs/dbraw/zinc/77/19/25/946771925.db2.gz DYEVJCNTWALOTM-HZPDHXFCSA-N 1 0 382.468 1.185 20 30 GDEDRO C#CCOCCC(=O)NC[C@@]1(C)CCCN(c2cc[nH+]cc2-c2nn[nH]n2)C1 ZINC001573287576 946841254 /nfs/dbraw/zinc/84/12/54/946841254.db2.gz NQRZEEXZYCGAIS-LJQANCHMSA-N 1 0 383.456 1.024 20 30 GDEDRO C#Cc1ccc(C(=O)N[C@@]2(C)CC[N@H+](Cc3ccccc3-c3nn[nH]n3)C2)nc1 ZINC001573288562 946871689 /nfs/dbraw/zinc/87/16/89/946871689.db2.gz RRZFGBXBIOAJEX-NRFANRHFSA-N 1 0 387.447 1.637 20 30 GDEDRO C#Cc1ccc(C(=O)N[C@@H](C)CC[NH2+]Cc2ccccc2-c2nn[nH]n2)nc1 ZINC001573289439 946886034 /nfs/dbraw/zinc/88/60/34/946886034.db2.gz YZXFNYNCTRILOW-AWEZNQCLSA-N 1 0 375.436 1.541 20 30 GDEDRO C#CCOc1ccc(C(=O)N(C)CCN(C)c2cc[nH+]cc2-c2nn[nH]n2)cc1 ZINC001573289588 946889926 /nfs/dbraw/zinc/88/99/26/946889926.db2.gz OEHLJCQOTCGTHN-UHFFFAOYSA-N 1 0 391.435 1.482 20 30 GDEDRO C#Cc1ccccc1CC(=O)N1CCC(Nc2cc[nH+]cc2-c2nn[nH]n2)CC1 ZINC001573291009 946914703 /nfs/dbraw/zinc/91/47/03/946914703.db2.gz VHYZQLYITINFNE-UHFFFAOYSA-N 1 0 387.447 1.311 20 30 GDEDRO C=C(Br)C[NH2+][C@@H](C)C[C@@H](C)NC(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001573291833 946923888 /nfs/dbraw/zinc/92/38/88/946923888.db2.gz KBYPNINKMMVCJY-VHSXEESVSA-N 1 0 382.266 1.590 20 30 GDEDRO C=C(Br)C[NH2+][C@H](C)C[C@H](C)NC(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001573291834 946924226 /nfs/dbraw/zinc/92/42/26/946924226.db2.gz KBYPNINKMMVCJY-ZJUUUORDSA-N 1 0 382.266 1.590 20 30 GDEDRO C=C(C)C(C)(C)C(=O)NC[C@H](O)C[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001573292931 946943221 /nfs/dbraw/zinc/94/32/21/946943221.db2.gz HJZAPKJAIHMTLJ-CYBMUJFWSA-N 1 0 376.436 1.175 20 30 GDEDRO C=C(C)[C@H](CC(=O)N1CC[C@H]([NH2+]Cc2ccc(-c3nn[nH]n3)cc2)C1)OCC ZINC001573293220 946951726 /nfs/dbraw/zinc/95/17/26/946951726.db2.gz PCUHCIGYPLIYSQ-ROUUACIJSA-N 1 0 384.484 1.929 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC2(C[NH+](Cc3ccc(-c4nn[nH]n4)c(F)c3)C2)CC1 ZINC001573564785 946997576 /nfs/dbraw/zinc/99/75/76/946997576.db2.gz KTZOBCPEIHCAAS-CYBMUJFWSA-N 1 0 383.431 1.590 20 30 GDEDRO C=C(Cl)C[N@H+]1C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2N(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001573295478 947020959 /nfs/dbraw/zinc/02/09/59/947020959.db2.gz QFLLKDQIPANJOM-PCBIJLKTSA-N 1 0 387.875 1.730 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CC[C@@]2(CC[N@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C2)C1 ZINC001573566730 947031901 /nfs/dbraw/zinc/03/19/01/947031901.db2.gz GFCMYFVBVBEAIZ-ORAYPTAESA-N 1 0 383.431 1.590 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCCC[C@@H]1C[N@H+](C)Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001573567674 947052895 /nfs/dbraw/zinc/05/28/95/947052895.db2.gz QTNJGPHTFUNXAI-CZUORRHYSA-N 1 0 385.447 1.978 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC[C@@H](C[N@H+](C)Cc2ccc(-c3nn[nH]n3)c(F)c2)C1 ZINC001573567905 947059490 /nfs/dbraw/zinc/05/94/90/947059490.db2.gz UUTQDSXQYVXVOZ-HIFRSBDPSA-N 1 0 385.447 1.836 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC[C@H](C[N@H+](C)Cc2ccc(-c3nn[nH]n3)c(F)c2)C1 ZINC001573567906 947060385 /nfs/dbraw/zinc/06/03/85/947060385.db2.gz UUTQDSXQYVXVOZ-UKRRQHHQSA-N 1 0 385.447 1.836 20 30 GDEDRO C[C@@H](C#N)C(=O)N1C[C@]2(C)C[N@H+](Cc3ccc(-c4nn[nH]n4)cc3)C[C@]2(C)C1 ZINC001573570876 947095957 /nfs/dbraw/zinc/09/59/57/947095957.db2.gz WBDYBOSFUONWJH-PNHOKKKMSA-N 1 0 379.468 1.697 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@@]12CCC[C@@H]1[N@H+](Cc1ccc(F)c(-c3nn[nH]n3)c1)CC2 ZINC001573573494 947121812 /nfs/dbraw/zinc/12/18/12/947121812.db2.gz OCFUORNWVHGTNO-RNRVQEDPSA-N 1 0 383.431 1.779 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N[C@@H]1C[N@H+](Cc2ccc(-c3nn[nH]n3)s2)CC1(C)C ZINC001573309296 947197050 /nfs/dbraw/zinc/19/70/50/947197050.db2.gz GNIJFOJFJRALHE-KDOFPFPSSA-N 1 0 390.513 1.582 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N1CC[C@@H](C[NH2+]Cc2ccc(F)c(-c3nn[nH]n3)c2)C1 ZINC001573309404 947198729 /nfs/dbraw/zinc/19/87/29/947198729.db2.gz ILPPMKYHCGNXHQ-LIRRHRJNSA-N 1 0 388.447 1.271 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)NC1CC[NH+](Cc2ccc(-c3nn[nH]n3)s2)CC1 ZINC001573309636 947206260 /nfs/dbraw/zinc/20/62/60/947206260.db2.gz LVZOOAIBRRDSRG-QGZVFWFLSA-N 1 0 376.486 1.336 20 30 GDEDRO C=C[C@@](C)(CCOC)C(=O)NCC1CC(Nc2cc[nH+]cc2-c2nn[nH]n2)C1 ZINC001573309941 947213026 /nfs/dbraw/zinc/21/30/26/947213026.db2.gz 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CCN(CC)S(=O)(=O)c1ccc(CCNC(=O)[C@H]([NH3+])CCCC#N)s1 ZINC000424119095 532084425 /nfs/dbraw/zinc/08/44/25/532084425.db2.gz CPLJQHBWFUBYNW-CQSZACIVSA-N 1 0 386.543 1.458 20 30 GDEDRO C[C@H]1C[C@H](NC(=O)N2CCO[C@@H](C[NH+](C)C)C2)c2ccsc2S1(=O)=O ZINC000329620100 532108216 /nfs/dbraw/zinc/10/82/16/532108216.db2.gz MOFORHBJGJDRLT-OBJOEFQTSA-N 1 0 387.527 1.532 20 30 GDEDRO CC#CCNC(=O)C(=O)Nc1cc(Br)ccc1N(C)CC[NH+](C)C ZINC000425761896 532150313 /nfs/dbraw/zinc/15/03/13/532150313.db2.gz BOSGTTPYDYCRGQ-UHFFFAOYSA-N 1 0 395.301 1.525 20 30 GDEDRO C[N@@H+]1CC[C@@H]2OCCN(C(=O)COc3cccc(Br)c3C#N)[C@H]2C1 ZINC000333036670 532216724 /nfs/dbraw/zinc/21/67/24/532216724.db2.gz DGEGXXUHCQHQJS-HOCLYGCPSA-N 1 0 394.269 1.631 20 30 GDEDRO COCCN(CC[NH+](C)C)C(=O)C(=O)Nc1ccc(C#N)c(Br)c1 ZINC000288004179 532256833 /nfs/dbraw/zinc/25/68/33/532256833.db2.gz MRWGEEUDAURWTA-UHFFFAOYSA-N 1 0 397.273 1.296 20 30 GDEDRO COCCN1CC[C@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)C1 ZINC000275617655 532302670 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380.452 1.476 20 30 GDEDRO CN(CCC#N)C[C@@H](O)C[NH2+][C@@H]1CCN(c2cccc(Br)c2)C1 ZINC000567262514 650896553 /nfs/dbraw/zinc/89/65/53/650896553.db2.gz SAINQYDASTUIIA-WBVHZDCISA-N 1 0 381.318 1.824 20 30 GDEDRO Cc1cc(S(=O)(=O)NCCNC(=[NH2+])NCCc2ccccc2)c(C)s1 ZINC000151411320 644780311 /nfs/dbraw/zinc/78/03/11/644780311.db2.gz JPPZLABXOFTJRN-UHFFFAOYSA-N 1 0 380.539 1.790 20 30 GDEDRO Cc1cc(S(=O)(=O)NCCNC(=[NH2+])NCCc2cccs2)c(C)s1 ZINC000151411780 644780371 /nfs/dbraw/zinc/78/03/71/644780371.db2.gz RTVBDQLKNFDIFK-UHFFFAOYSA-N 1 0 386.568 1.852 20 30 GDEDRO C[NH+]=C(NC[C@]1(N(C)C)CCSC1)N1CCN([C@@H](C)C(F)(F)F)CC1 ZINC000261881535 645118655 /nfs/dbraw/zinc/11/86/55/645118655.db2.gz PJODENPHAJAGFX-DZGCQCFKSA-N 1 0 381.512 1.568 20 30 GDEDRO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N(C)Cc1ccc(C)cc1 ZINC000262760926 645137673 /nfs/dbraw/zinc/13/76/73/645137673.db2.gz DFGMBCDTFAWYDZ-UHFFFAOYSA-N 1 0 384.571 1.381 20 30 GDEDRO C[C@@H](CNC(=[NH2+])NCCCN1CCOCC1)Oc1ccccc1Br ZINC000304727133 645239285 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N#CCCC[C@@H]([NH3+])C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000424074616 646160358 /nfs/dbraw/zinc/16/03/58/646160358.db2.gz HQTXOUGUCVIICA-LLVKDONJSA-N 1 0 390.918 1.256 20 30 GDEDRO C=CCN1CC[C@H]([N@H+](C)C[C@@H](O)COc2ccc(Br)cc2)C1=O ZINC000499938580 648096193 /nfs/dbraw/zinc/09/61/93/648096193.db2.gz ZTYFXJPTGNFRBX-ZBFHGGJFSA-N 1 0 383.286 1.908 20 30 GDEDRO N#Cc1cccc(S(=O)(=O)CC[NH2+]C2CCN(CC(F)(F)F)CC2)c1 ZINC000584585548 652076780 /nfs/dbraw/zinc/07/67/80/652076780.db2.gz JVWZNBNPXNFMKC-UHFFFAOYSA-N 1 0 375.416 1.948 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2CC[C@]3(CC[NH2+]C3)C2)cc1Br ZINC000591301922 652159820 /nfs/dbraw/zinc/15/98/20/652159820.db2.gz NBAWNIJQTVIIIA-INIZCTEOSA-N 1 0 377.242 1.471 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2CC[C@@]3(CC[NH2+]C3)C2)ccc1Br ZINC000591301894 652159844 /nfs/dbraw/zinc/15/98/44/652159844.db2.gz FYLGPRQVKYGTKK-MRXNPFEDSA-N 1 0 377.242 1.471 20 30 GDEDRO C[C@@H](CN1CC[NH+](C)CC1)NC(=O)Cc1ccc(Br)cc1C#N ZINC000593456676 652212530 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C[C@H]1[C@H]([NH2+]Cc2cccc(-c3nn[nH]n3)c2)CCN1C(=O)c1ccc(C#N)[nH]1 ZINC001575908479 950362845 /nfs/dbraw/zinc/36/28/45/950362845.db2.gz CFKHZJXXYGOCIO-BLLLJJGKSA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@@H](CNC(=O)c1ccc(-c2nn[nH]n2)[nH]1)[N@H+](C)Cc1ccc(C#N)c(F)c1 ZINC001575012112 950879670 /nfs/dbraw/zinc/87/96/70/950879670.db2.gz WNSBRMSWEORNEP-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@](C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1)(NC(=O)c1c[nH]c(C#N)c1)C1CC1 ZINC001575091677 951782315 /nfs/dbraw/zinc/78/23/15/951782315.db2.gz UPBFSQFQMORWOF-FQEVSTJZSA-N 1 0 390.451 1.755 20 30 GDEDRO C[C@H](CNC(=O)c1cc(-c2nn[nH]n2)c[nH]1)C[NH2+]Cc1ccc(C#N)c(F)c1 ZINC001575101362 951857994 /nfs/dbraw/zinc/85/79/94/951857994.db2.gz CGITWWLCFFWCHM-NSHDSACASA-N 1 0 382.403 1.361 20 30 GDEDRO C[C@@H](CNC(=O)c1ccc(-c2nn[nH]n2)[nH]1)C[NH2+]Cc1ccc(C#N)c(F)c1 ZINC001575102022 951865774 /nfs/dbraw/zinc/86/57/74/951865774.db2.gz KQUDDWZTNQPDEM-LLVKDONJSA-N 1 0 382.403 1.361 20 30 GDEDRO N#Cc1ccc(C[NH2+][C@@H]2CCCN(C(=O)c3ccc(-c4nn[nH]n4)[nH]3)C2)cc1 ZINC001571119867 952495732 /nfs/dbraw/zinc/49/57/32/952495732.db2.gz GWVNKXHCRSKILK-OAHLLOKOSA-N 1 0 376.424 1.461 20 30 GDEDRO C[C@H]1[C@H]([NH2+]Cc2ccccc2-c2nn[nH]n2)CCN1C(=O)c1cc(C#N)c[nH]1 ZINC001571120916 952511923 /nfs/dbraw/zinc/51/19/23/952511923.db2.gz UBQBRZUVLSCSFN-BLLLJJGKSA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC[C@H]2[C@H]1CC[N@@H+]2Cc1ccc(-c2nn[nH]n2)c(F)c1 ZINC001571229471 953170050 /nfs/dbraw/zinc/17/00/50/953170050.db2.gz FWBLVWUKMDHRQW-OAUYIBNBSA-N 1 0 383.431 1.731 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000171724444 530601778 /nfs/dbraw/zinc/60/17/78/530601778.db2.gz FDUYBYPOYMTXSK-ZDUSSCGKSA-N 1 0 385.917 1.773 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)CC1 ZINC000171727129 530601963 /nfs/dbraw/zinc/60/19/63/530601963.db2.gz VIYCZVYHPNLDLX-UHFFFAOYSA-N 1 0 385.917 1.971 20 30 GDEDRO C=CCNC(=O)C[N@H+]1CCC[C@@H](C(=O)Nc2ccc(Br)cn2)C1 ZINC000054210963 530699736 /nfs/dbraw/zinc/69/97/36/530699736.db2.gz RLAOSWFKPHVYFS-GFCCVEGCSA-N 1 0 381.274 1.797 20 30 GDEDRO C[NH+](C)C[C@@H]1CN(S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)CCO1 ZINC000177660326 530707623 /nfs/dbraw/zinc/70/76/23/530707623.db2.gz TUGOJVQZKSEMCB-GFCCVEGCSA-N 1 0 377.388 1.528 20 30 GDEDRO CC[NH+]1CCN([C@@H]2CCN(S(=O)(=O)c3cccc(Cl)c3C#N)C2)CC1 ZINC000113944252 530891918 /nfs/dbraw/zinc/89/19/18/530891918.db2.gz XSSOPYFFBOQSRF-CQSZACIVSA-N 1 0 382.917 1.612 20 30 GDEDRO C[NH+]=C(NCC1CCN(S(C)(=O)=O)CC1)N(C)Cc1cc(Cl)cn1C ZINC000261980830 531104377 /nfs/dbraw/zinc/10/43/77/531104377.db2.gz OVWPSRLUBRVHKQ-UHFFFAOYSA-N 1 0 389.953 1.357 20 30 GDEDRO CC[NH+]=C(NC[C@H](c1ccsc1)N(C)C)N1CCS(=O)(=O)C(C)(C)C1 ZINC000262007607 531104849 /nfs/dbraw/zinc/10/48/49/531104849.db2.gz VYCZZYJSFRLCAS-OAHLLOKOSA-N 1 0 386.587 1.825 20 30 GDEDRO C[NH+]=C(NCC1(CO)CCOCC1)N(C)Cc1cc(Br)cn1C ZINC000261864923 531100591 /nfs/dbraw/zinc/10/05/91/531100591.db2.gz ZVRKZPLOXPOCPC-UHFFFAOYSA-N 1 0 387.322 1.584 20 30 GDEDRO C[NH+](C)CCCN(CCC#N)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1 ZINC000290445832 531232840 /nfs/dbraw/zinc/23/28/40/531232840.db2.gz QEQUCHBCWXYFES-UHFFFAOYSA-N 1 0 386.905 1.312 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)CN(C)C(=O)c2ccc(Br)o2)CC1 ZINC000520687029 531234321 /nfs/dbraw/zinc/23/43/21/531234321.db2.gz URALHNYIVGKANF-UHFFFAOYSA-N 1 0 384.274 1.881 20 30 GDEDRO CS(=O)(=O)N(CC(F)(F)F)C1CC[NH+](C[C@@H](O)CC2(C#N)CC2)CC1 ZINC000528379025 531352373 /nfs/dbraw/zinc/35/23/73/531352373.db2.gz GJCZNFAGEPGVTI-ZDUSSCGKSA-N 1 0 383.436 1.329 20 30 GDEDRO C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1cccc(Br)c1COC ZINC000293226131 531409258 /nfs/dbraw/zinc/40/92/58/531409258.db2.gz CACXLHQMHZATLJ-UHFFFAOYSA-N 1 0 396.285 1.605 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)C(=O)Nc1ccc(Br)c([N+](=O)[O-])c1 ZINC000293206180 531408158 /nfs/dbraw/zinc/40/81/58/531408158.db2.gz AWKFMDISBXOLGO-UHFFFAOYSA-N 1 0 397.229 1.367 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)C(=O)Nc1cc(C)c(Br)cc1F ZINC000293369700 531417294 /nfs/dbraw/zinc/41/72/94/531417294.db2.gz MCIWKPJCPYHVOU-UHFFFAOYSA-N 1 0 384.249 1.906 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)C(=O)Nc1ccc(C#N)c(Br)c1 ZINC000293435464 531421094 /nfs/dbraw/zinc/42/10/94/531421094.db2.gz REQYYHNKDPIKFY-UHFFFAOYSA-N 1 0 377.242 1.331 20 30 GDEDRO C[NH+]1CCN(CCNC(=O)COc2ccc(C#N)c(Br)c2)CC1 ZINC000449254511 531468845 /nfs/dbraw/zinc/46/88/45/531468845.db2.gz YJQNWPXMOALZAO-UHFFFAOYSA-N 1 0 381.274 1.063 20 30 GDEDRO COCC[N@@H+]1CC[C@H](NC(=O)COc2ccc(C#N)c(Br)c2)C1 ZINC000449847016 531479433 /nfs/dbraw/zinc/47/94/33/531479433.db2.gz CRGNQXJITFSFPF-ZDUSSCGKSA-N 1 0 382.258 1.536 20 30 GDEDRO C[C@@H]([NH3+])C1CCN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC1 ZINC000415379487 531480381 /nfs/dbraw/zinc/48/03/81/531480381.db2.gz FLMLEINEXPRGPK-SNVBAGLBSA-N 1 0 379.258 1.845 20 30 GDEDRO C[NH2+]CC1CCN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC1 ZINC000415396438 531482330 /nfs/dbraw/zinc/48/23/30/531482330.db2.gz HOWJMKDVDNKCKH-UHFFFAOYSA-N 1 0 379.258 1.717 20 30 GDEDRO C[C@H]([NH3+])[C@H]1CCCN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C1 ZINC000415445010 531486799 /nfs/dbraw/zinc/48/67/99/531486799.db2.gz SCFAIQHHWGWLKG-JQWIXIFHSA-N 1 0 379.258 1.845 20 30 GDEDRO COCC[N@@H+]1CCC[C@@H]1CNC(=O)COc1ccc(C#N)c(Br)c1 ZINC000449843338 531478344 /nfs/dbraw/zinc/47/83/44/531478344.db2.gz QJSBYTVCTRQTFZ-CQSZACIVSA-N 1 0 396.285 1.927 20 30 GDEDRO N#Cc1ccc(OCC(=O)NCC[N@@H+]2CCCOCC2)cc1Br ZINC000450998470 531527817 /nfs/dbraw/zinc/52/78/17/531527817.db2.gz AQTFENVKMHOJHS-UHFFFAOYSA-N 1 0 382.258 1.538 20 30 GDEDRO C[C@@H]1CN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C[C@@]1(C)C[NH3+] ZINC000415841075 531541709 /nfs/dbraw/zinc/54/17/09/531541709.db2.gz NGGADIVLBAXFMR-QLJPJBMISA-N 1 0 379.258 1.703 20 30 GDEDRO N#Cc1ncc(NC(=O)NC[C@H](N2CC[NH2+]CC2)C(F)(F)F)cc1Cl ZINC000415803827 531534689 /nfs/dbraw/zinc/53/46/89/531534689.db2.gz IVNJMMWDRYYIDQ-LBPRGKRZSA-N 1 0 376.770 1.564 20 30 GDEDRO CSCC[C@@H]([NH3+])C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1 ZINC000269053657 531603742 /nfs/dbraw/zinc/60/37/42/531603742.db2.gz VDBPHAMNPZWCFH-CVALACBASA-N 1 0 384.527 1.518 20 30 GDEDRO C[C@@H](CCN1CC[NH+](C)CC1)NS(=O)(=O)c1ccc(CC#N)cc1Cl ZINC000451417841 531611689 /nfs/dbraw/zinc/61/16/89/531611689.db2.gz LASXNCFOUJOGGM-AWEZNQCLSA-N 1 0 384.933 1.710 20 30 GDEDRO C[N@@H+]1CCN(CCNS(=O)(=O)c2ccc(CC#N)cc2Cl)CC1(C)C ZINC000451508896 531629402 /nfs/dbraw/zinc/62/94/02/531629402.db2.gz NDSWVYKYSQCRBZ-UHFFFAOYSA-N 1 0 384.933 1.710 20 30 GDEDRO C[C@@H]1[C@@H](NC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CCC[N@@H+]1C ZINC000499816819 531648900 /nfs/dbraw/zinc/64/89/00/531648900.db2.gz NHFZMDTXLZJJBS-YGRLFVJLSA-N 1 0 379.258 1.858 20 30 GDEDRO C=CCNC(=O)c1cccc(S(=O)(=O)N2C[C@@H]([NH+](C)C)[C@@H](SC)C2)c1 ZINC000503224156 531688992 /nfs/dbraw/zinc/68/89/92/531688992.db2.gz PXJCASPIOMWASR-CVEARBPZSA-N 1 0 383.539 1.269 20 30 GDEDRO C[N@@H+]1C[C@@H]2CCN(C(=O)C(=O)Nc3cccc(C#N)c3Br)[C@@H]2C1 ZINC000591415333 531722796 /nfs/dbraw/zinc/72/27/96/531722796.db2.gz QPSQCMLMEUUGKA-WCQYABFASA-N 1 0 377.242 1.422 20 30 GDEDRO CCCS(=O)(=O)c1ccccc1S(=O)(=O)CC[NH2+][C@@H]1CC[C@H](C#N)C1 ZINC000591771460 531739300 /nfs/dbraw/zinc/73/93/00/531739300.db2.gz AXYRVSGRYWFURV-LSDHHAIUSA-N 1 0 384.523 1.926 20 30 GDEDRO COCCN(CCC#N)S(=O)(=O)N[C@H](C[NH+](C)C)c1ccc(Cl)cc1 ZINC000282522867 531765148 /nfs/dbraw/zinc/76/51/48/531765148.db2.gz AHJWVDUEWJLDBA-MRXNPFEDSA-N 1 0 388.921 1.639 20 30 GDEDRO N#Cc1c(Br)cccc1N1CCC[C@@H](C(=O)N2CC[NH2+]CC2)C1 ZINC000576493927 532022967 /nfs/dbraw/zinc/02/29/67/532022967.db2.gz NGISQHHLXMJYFS-CYBMUJFWSA-N 1 0 377.286 1.969 20 30 GDEDRO CC[NH+](CC)CC(=O)N1CCN(c2cc(C#N)c(Br)cn2)CC1 ZINC000603288656 532089178 /nfs/dbraw/zinc/08/91/78/532089178.db2.gz SGWUFOGVJQNSJO-UHFFFAOYSA-N 1 0 380.290 1.706 20 30 GDEDRO CC[NH+]1CCN([C@H]2CCN(S(=O)(=O)c3cnc(NC(C)=O)s3)C2)CC1 ZINC000329298493 532102529 /nfs/dbraw/zinc/10/25/29/532102529.db2.gz UKRIJRRSZPUVFE-ZDUSSCGKSA-N 1 0 387.531 1.152 20 30 GDEDRO C=CCNC(=O)NC(=O)[C@H](C)[NH+]1CCC(n2cc(Br)cn2)CC1 ZINC000374009338 532106795 /nfs/dbraw/zinc/10/67/95/532106795.db2.gz AXBHYYLJVQUJHJ-NSHDSACASA-N 1 0 384.278 1.683 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)C(=O)NCc2ccsc2Br)CC1 ZINC000286821766 532178861 /nfs/dbraw/zinc/17/88/61/532178861.db2.gz WLGWGKPJQFQPGR-UHFFFAOYSA-N 1 0 386.315 1.893 20 30 GDEDRO CS(=O)(=O)N[C@H]1CCCC[C@H]1[NH2+]CC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000429715900 532233117 /nfs/dbraw/zinc/23/31/17/532233117.db2.gz JLHSHMJEJCBBQT-CABCVRRESA-N 1 0 384.889 1.600 20 30 GDEDRO C[N@H+](CCn1cc(Br)cn1)C[C@H](O)COc1ccc(C#N)cc1 ZINC000288984420 532312680 /nfs/dbraw/zinc/31/26/80/532312680.db2.gz ZOGAJCJCLWWADP-HNNXBMFYSA-N 1 0 379.258 1.889 20 30 GDEDRO C#CCC[NH+]1CCC(NC(=O)c2c(C)oc(-n3cccc3)c2-c2nn[nH]n2)CC1 ZINC000819692344 599392375 /nfs/dbraw/zinc/39/23/75/599392375.db2.gz DGQOPCCAOQASEB-UHFFFAOYSA-N 1 0 393.451 1.776 20 30 GDEDRO N#CC1(NC(=O)c2cc(-c3nn[nH]n3)c[nH]2)CC[NH+](Cc2ccccc2)CC1 ZINC000826380335 609399274 /nfs/dbraw/zinc/39/92/74/609399274.db2.gz VYABDWLLOMGAFD-UHFFFAOYSA-N 1 0 376.424 1.483 20 30 GDEDRO N#Cc1cnc2c(Br)cccc2c1N1CCN2C(=O)[C@@H]([NH3+])C[C@H]2C1 ZINC000565232544 650787975 /nfs/dbraw/zinc/78/79/75/650787975.db2.gz JYAJQUAWRLONSQ-FZMZJTMJSA-N 1 0 386.253 1.617 20 30 GDEDRO C[NH2+]CCCc1[nH]nc(NC(=O)Cc2cc[nH]c(=O)c2Br)c1C#N ZINC000565460902 650798049 /nfs/dbraw/zinc/79/80/49/650798049.db2.gz CHGKLMNMWIQZLX-UHFFFAOYSA-N 1 0 393.245 1.478 20 30 GDEDRO C=C(C)CN(CC)C(=O)[C@H](C)[NH2+]C1CCN(S(=O)(=O)C(F)(F)F)CC1 ZINC000126216993 644719123 /nfs/dbraw/zinc/71/91/23/644719123.db2.gz DYGQERCXAKXXQH-LBPRGKRZSA-N 1 0 385.452 1.703 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)Nc1ccc(N2CCC[N@@H+](C)CC2)cc1 ZINC000195259002 645068368 /nfs/dbraw/zinc/06/83/68/645068368.db2.gz ACOHNAQERMHWNU-UHFFFAOYSA-N 1 0 395.301 1.792 20 30 GDEDRO O=S1(=O)CC[C@H](CNC(=[NH+]C2CC2)N2CCSC3(CCOCC3)C2)C1 ZINC000262334314 645127995 /nfs/dbraw/zinc/12/79/95/645127995.db2.gz BMGDYJTXDJHEIB-CQSZACIVSA-N 1 0 387.571 1.127 20 30 GDEDRO C#CC[N@H+](C)CCCNS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-] ZINC000328227343 645271403 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1.806 20 30 GDEDRO C#CCO[C@@H](C)C(=O)N1CCC[C@H]([NH2+]Cc2ccc(-c3nn[nH]n3)c(F)c2)C1 ZINC001573285570 946783201 /nfs/dbraw/zinc/78/32/01/946783201.db2.gz IYAWATSUDNPWKI-ZFWWWQNUSA-N 1 0 386.431 1.125 20 30 GDEDRO C#CCOCCC(=O)NCC1([NH2+]Cc2ccccc2-c2nn[nH]n2)CCCC1 ZINC001573286763 946819005 /nfs/dbraw/zinc/81/90/05/946819005.db2.gz IIEGYPQVMWMLAN-UHFFFAOYSA-N 1 0 382.468 1.425 20 30 GDEDRO C#CCOc1ccc(C(=O)N[C@@H](C)C[NH2+]Cc2cccc(-c3nn[nH]n3)c2)cc1 ZINC001573289555 946885105 /nfs/dbraw/zinc/88/51/05/946885105.db2.gz NXJLEVLGOXWGBB-HNNXBMFYSA-N 1 0 390.447 1.787 20 30 GDEDRO C#Cc1cncc(C(=O)N[C@](C)(CNc2cc[nH+]cc2-c2nn[nH]n2)C2CC2)c1 ZINC001573292575 946936279 /nfs/dbraw/zinc/93/62/79/946936279.db2.gz XZPDVMPWAZKXDX-HXUWFJFHSA-N 1 0 388.435 1.071 20 30 GDEDRO C=C(Br)C[NH2+]CC1CC(NC(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001573293143 946948678 /nfs/dbraw/zinc/94/86/78/946948678.db2.gz MYIQUDZNZBADTI-UHFFFAOYSA-N 1 0 380.250 1.201 20 30 GDEDRO C=C(C)CC[N@@H+]1C[C@@H]2[C@@H](C1)[C@@H]1CC[C@H]2CN1C(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001573293837 946969508 /nfs/dbraw/zinc/96/95/08/946969508.db2.gz LEKMWSNXNOFRCX-AFIMGQEJSA-N 1 0 381.484 1.943 20 30 GDEDRO C=C(C)CCC(=O)NC[C@]1(O)CC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2F)C1 ZINC001573294066 946976663 /nfs/dbraw/zinc/97/66/63/946976663.db2.gz SQQOKHCCGZETMY-LJQANCHMSA-N 1 0 388.447 1.415 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1CC[C@@H](C[NH2+]Cc2cccc(-c3nn[nH]n3)c2)C1 ZINC001573294352 946985727 /nfs/dbraw/zinc/98/57/27/946985727.db2.gz CWHWQTUDSCULEX-WDSOQIARSA-N 1 0 396.495 1.786 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC([C@@H]2CCN(c3cc[nH+]cc3-c3nn[nH]n3)C2)CC1 ZINC001573564147 946989313 /nfs/dbraw/zinc/98/93/13/946989313.db2.gz GRKVCSFELQIOQA-UKRRQHHQSA-N 1 0 380.456 1.486 20 30 GDEDRO C=C(C)[C@H](CC(=O)N[C@H]1C[C@@H]([NH2+]Cc2ccc(-c3nn[nH]n3)cc2)C1)OCC ZINC001573300076 947105348 /nfs/dbraw/zinc/10/53/48/947105348.db2.gz NWLUFELYUPXKKZ-KSZLIROESA-N 1 0 384.484 1.975 20 30 GDEDRO C[C@H](C#N)C(=O)NC[C@H]1C[N@H+](Cc2ccccc2-c2nn[nH]n2)CCC1(F)F ZINC001573582387 947191281 /nfs/dbraw/zinc/19/12/81/947191281.db2.gz DFUGVGZAWWGKPC-OCCSQVGLSA-N 1 0 389.410 1.600 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N[C@@H](C)C1C[NH+](Cc2ccc(F)c(-c3nn[nH]n3)c2)C1 ZINC001573310220 947217613 /nfs/dbraw/zinc/21/76/13/947217613.db2.gz UYMZYWRFFCSADP-HXPMCKFVSA-N 1 0 388.447 1.269 20 30 GDEDRO C=C[C@H](CC(=O)NC[C@H](C)Nc1cc[nH+]cc1-c1nn[nH]n1)c1ccccc1 ZINC001573316853 947285697 /nfs/dbraw/zinc/28/56/97/947285697.db2.gz ILXCOAMGVCNQNX-LSDHHAIUSA-N 1 0 377.452 1.960 20 30 GDEDRO C=CCCCC(=O)NC1(CO)CCN(c2cc(C)[nH+]cc2-c2nn[nH]n2)CC1 ZINC001573333578 947437971 /nfs/dbraw/zinc/43/79/71/947437971.db2.gz AWDGYAPNSLVLTO-UHFFFAOYSA-N 1 0 385.472 1.374 20 30 GDEDRO C=CCCO[C@H](C)C(=O)N1CC[C@@H]([NH2+]Cc2ccc(F)c(-c3nn[nH]n3)c2)C1 ZINC001573335625 947484604 /nfs/dbraw/zinc/48/46/04/947484604.db2.gz BVICSGGJGTYRIR-UKRRQHHQSA-N 1 0 388.447 1.678 20 30 GDEDRO C=CCCO[C@@H](C)C(=O)N1CCC[C@@H]([NH2+]Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001573336492 947507204 /nfs/dbraw/zinc/50/72/04/947507204.db2.gz OBNHBCTZBBZXBR-MAUKXSAKSA-N 1 0 384.484 1.929 20 30 GDEDRO C=CCOCC(=O)N1CCCC[C@H]1C[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001573343481 947559119 /nfs/dbraw/zinc/55/91/19/947559119.db2.gz POHLKAVABYFTND-HNNXBMFYSA-N 1 0 388.447 1.679 20 30 GDEDRO C=CCOCC(=O)N1CC[C@@H](C[N@@H+](C)Cc2cc(F)ccc2-c2nn[nH]n2)C1 ZINC001573344173 947568953 /nfs/dbraw/zinc/56/89/53/947568953.db2.gz XTFFDCWPJJIZPS-AWEZNQCLSA-N 1 0 388.447 1.489 20 30 GDEDRO C[C@@H](Nc1cc[nH+]cc1-c1nn[nH]n1)[C@H](C)NC(=O)CC#Cc1ccccc1 ZINC001575265545 949447091 /nfs/dbraw/zinc/44/70/91/949447091.db2.gz UOVCKSGRFYYUTP-CABCVRRESA-N 1 0 375.436 1.431 20 30 GDEDRO CC(C)C[C@@H](C[NH2+]CC#Cc1ccccc1)NC(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001574151044 950057223 /nfs/dbraw/zinc/05/72/23/950057223.db2.gz JYWWIRZGPFUMNV-KRWDZBQOSA-N 1 0 391.479 1.981 20 30 GDEDRO C[C@H](CN(C)C(=O)c1c[nH]c(C#N)c1)[NH2+]Cc1cc(-c2nn[nH]n2)ccc1F ZINC001574738968 950177803 /nfs/dbraw/zinc/17/78/03/950177803.db2.gz JPMSFFWYNFZQBJ-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H]1[C@@H]([NH2+]Cc2ccc(-c3nn[nH]n3)s2)CCN1C(=O)CSCC#N ZINC001575908325 950359540 /nfs/dbraw/zinc/35/95/40/950359540.db2.gz UQHZUNLCVQDIMY-JQWIXIFHSA-N 1 0 377.499 1.264 20 30 GDEDRO C[C@@H]1[C@H]([NH2+]Cc2cccc(C#N)c2)CCN1C(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001575908669 950372113 /nfs/dbraw/zinc/37/21/13/950372113.db2.gz CYLOFZGDXCEYIV-IUODEOHRSA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@@H](CN(C)C(=O)c1cc(C#N)c[nH]1)[NH2+]Cc1ccc(-c2nn[nH]n2)c(F)c1 ZINC001574745771 950388386 /nfs/dbraw/zinc/38/83/86/950388386.db2.gz KHYAQVRKTHTJQG-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@H](C[C@H](C)[NH2+]Cc1ccc(-c2nn[nH]n2)s1)NC(=O)c1ccc(C#N)[nH]1 ZINC001574530299 950979306 /nfs/dbraw/zinc/97/93/06/950979306.db2.gz URFBHPYJVSCMCY-QWRGUYRKSA-N 1 0 384.469 1.815 20 30 GDEDRO C[C@@H](C[N@H+](C)Cc1ccc(-c2nn[nH]n2)c(F)c1)NC(=O)c1ccc(C#N)[nH]1 ZINC001574774595 951006152 /nfs/dbraw/zinc/00/61/52/951006152.db2.gz DNCVPXDPKMMKRH-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@H](CNC(=O)c1ccc(-c2nn[nH]n2)[nH]1)C[NH2+]Cc1ccc(F)c(C#N)c1 ZINC001575104526 951888000 /nfs/dbraw/zinc/88/80/00/951888000.db2.gz DOBGWZSBMHQYJY-LLVKDONJSA-N 1 0 382.403 1.361 20 30 GDEDRO N#Cc1ccccc1C[NH2+][C@H]1CCCN(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1 ZINC001571119397 952490528 /nfs/dbraw/zinc/49/05/28/952490528.db2.gz AVZNHFBVIVODKN-INIZCTEOSA-N 1 0 376.424 1.461 20 30 GDEDRO N#Cc1ccccc1C[NH2+]C[C@H]1CCN(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1 ZINC001571120041 952498996 /nfs/dbraw/zinc/49/89/96/952498996.db2.gz IOPFRFYGMMAQCZ-CYBMUJFWSA-N 1 0 376.424 1.318 20 30 GDEDRO CN(CCN(C)S(=O)(=O)c1ccc(C#N)cc1Cl)C1CC[NH+](C)CC1 ZINC000183518174 530815969 /nfs/dbraw/zinc/81/59/69/530815969.db2.gz GCPQOONBNJIAFN-UHFFFAOYSA-N 1 0 384.933 1.858 20 30 GDEDRO C[NH+]=C(NCCc1ccc(Br)s1)N1CCO[C@@H](COC)C1 ZINC000261992459 531104213 /nfs/dbraw/zinc/10/42/13/531104213.db2.gz SMFKYYLCWJOURH-LLVKDONJSA-N 1 0 376.320 1.976 20 30 GDEDRO C[NH+]=C(NCc1ccc(C)cc1SC)NC[C@@H]1CCN(S(C)(=O)=O)C1 ZINC000261662433 531095581 /nfs/dbraw/zinc/09/55/81/531095581.db2.gz AVXZXDWQKYRTFV-AWEZNQCLSA-N 1 0 384.571 1.663 20 30 GDEDRO C[NH+]=C(NCc1nnc2n1CCC2)N(C)Cc1cc(Br)cn1C ZINC000261817927 531099829 /nfs/dbraw/zinc/09/98/29/531099829.db2.gz UDCJRUGLKOJROY-UHFFFAOYSA-N 1 0 380.294 1.533 20 30 GDEDRO C[NH+]=C(NCCc1nc(C(F)(F)F)cs1)N1CCS(=O)(=O)C(C)(C)C1 ZINC000261953646 531103381 /nfs/dbraw/zinc/10/33/81/531103381.db2.gz IDNFAKUCMOSWSV-UHFFFAOYSA-N 1 0 398.476 1.789 20 30 GDEDRO C[NH+]=C(NCc1nc(C(F)(F)F)cs1)N1CCS(=O)(=O)C(C)(C)C1 ZINC000261951518 531103768 /nfs/dbraw/zinc/10/37/68/531103768.db2.gz HNFLFHHLGZZDIU-UHFFFAOYSA-N 1 0 384.449 1.746 20 30 GDEDRO C[NH+]=C(NCc1cc(F)ccc1Br)NC[C@H](O)c1cnn(C)c1 ZINC000262490283 531121859 /nfs/dbraw/zinc/12/18/59/531121859.db2.gz ZJBBAKQFCOALOV-AWEZNQCLSA-N 1 0 384.253 1.720 20 30 GDEDRO C[NH+]=C(NCCn1cncn1)N[C@H]1CCN(c2ccc(Br)cc2)C1 ZINC000262785304 531130894 /nfs/dbraw/zinc/13/08/94/531130894.db2.gz MDMJMSLZHMVXSG-AWEZNQCLSA-N 1 0 392.305 1.485 20 30 GDEDRO COc1cc(C[NH2+]CCNS(=O)(=O)c2sc(=O)[nH]c2C)ccc1C#N ZINC000442848201 531378120 /nfs/dbraw/zinc/37/81/20/531378120.db2.gz DTTRFHQOJVLKNL-UHFFFAOYSA-N 1 0 382.467 1.106 20 30 GDEDRO C=CCOc1ccccc1C[NH2+]CCNS(=O)(=O)c1sc(=O)[nH]c1C ZINC000482502697 531398765 /nfs/dbraw/zinc/39/87/65/531398765.db2.gz VDAGOHFSNMAICY-UHFFFAOYSA-N 1 0 383.495 1.790 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)c1ccc(S(C)(=O)=O)c(Br)c1 ZINC000293965185 531454448 /nfs/dbraw/zinc/45/44/48/531454448.db2.gz LNXGCLHTTGZUGW-UHFFFAOYSA-N 1 0 387.299 1.538 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)NCC1=CC[NH2+]CC1 ZINC000415601608 531501704 /nfs/dbraw/zinc/50/17/04/531501704.db2.gz WRNWNPVJAOPKPR-UHFFFAOYSA-N 1 0 394.269 1.988 20 30 GDEDRO CN(CCCN1CC[NH+](C)CC1)S(=O)(=O)c1ccc(CC#N)cc1Cl ZINC000451208956 531567333 /nfs/dbraw/zinc/56/73/33/531567333.db2.gz GAQYHVIDEFRXRW-UHFFFAOYSA-N 1 0 384.933 1.664 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)N2CCc3sc(S(N)(=O)=O)cc3C2)CC1 ZINC000660705645 531626571 /nfs/dbraw/zinc/62/65/71/531626571.db2.gz WSKMJXDESFMDTK-UHFFFAOYSA-N 1 0 384.527 1.114 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)CCNS(=O)(=O)c2cccc(Cl)c2)CC1 ZINC000592070347 531754817 /nfs/dbraw/zinc/75/48/17/531754817.db2.gz FUMPVFCBEZGJDX-UHFFFAOYSA-N 1 0 385.917 1.775 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(C(=O)N2C[C@H](SC)[C@@H]([NH+](C)C)C2)cc1 ZINC000270407322 531866394 /nfs/dbraw/zinc/86/63/94/531866394.db2.gz AHFZOMHUMSMQMF-HOTGVXAUSA-N 1 0 383.539 1.269 20 30 GDEDRO N#Cc1cccc(NC(=O)C(=O)N2CC[C@H]([NH+]3CC=CC3)C2)c1Br ZINC000419680202 531953500 /nfs/dbraw/zinc/95/35/00/531953500.db2.gz QHKBPJWFQFYIRW-ZDUSSCGKSA-N 1 0 389.253 1.732 20 30 GDEDRO CS(=O)(=O)c1ccc(C[NH2+]C[C@@H](O)COc2ccc(CC#N)cc2)s1 ZINC000577385175 532035548 /nfs/dbraw/zinc/03/55/48/532035548.db2.gz DYQUHPICIDAXKJ-CQSZACIVSA-N 1 0 380.491 1.747 20 30 GDEDRO CCS(=O)(=O)N(C)C1CCN(C(=O)NC[C@]2([NH+](C)C)CCSC2)CC1 ZINC000330163488 532116121 /nfs/dbraw/zinc/11/61/21/532116121.db2.gz SPHJXNKPGLJCDE-MRXNPFEDSA-N 1 0 392.591 1.084 20 30 GDEDRO Cc1sc(NC(=O)C[NH2+][C@@H]2CCCC[C@@H]2NS(C)(=O)=O)c(C#N)c1C ZINC000331186913 532139593 /nfs/dbraw/zinc/13/95/93/532139593.db2.gz NUHSZYZBYNTJTP-KGLIPLIRSA-N 1 0 384.527 1.625 20 30 GDEDRO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCCCS(=O)(=O)NC ZINC000427125928 532176986 /nfs/dbraw/zinc/17/69/86/532176986.db2.gz IWTZDAFCZRARAW-UHFFFAOYSA-N 1 0 387.575 1.524 20 30 GDEDRO CSc1nnc(CNC2=[NH+]C[C@@H]3CN(C(=O)OC(C)(C)C)CCN23)s1 ZINC000275772544 532309572 /nfs/dbraw/zinc/30/95/72/532309572.db2.gz YXNPDWCOUZFACT-SNVBAGLBSA-N 1 0 384.531 1.641 20 30 GDEDRO C=C(C)C[NH+]1CCC(NC(=O)[C@@H]2CCCN2c2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000735398418 598360973 /nfs/dbraw/zinc/36/09/73/598360973.db2.gz GXVPCCILIQHGQY-IBGZPJMESA-N 1 0 395.511 1.992 20 30 GDEDRO C=C(C)C[NH+]1CCC(NC(=O)NCCNc2ncccc2-c2nn[nH]n2)CC1 ZINC000735399075 598370784 /nfs/dbraw/zinc/37/07/84/598370784.db2.gz OUGJOZUNRCZVLS-UHFFFAOYSA-N 1 0 385.476 1.013 20 30 GDEDRO C[C@H]1C[NH+]=C(NN=Cc2cccc(OCc3cccc(-c4nn[nH]n4)c3)c2)N1 ZINC000825007644 609519700 /nfs/dbraw/zinc/51/97/00/609519700.db2.gz ZVIZKQUJSMZKDV-ZDUSSCGKSA-N 1 0 376.424 1.717 20 30 GDEDRO COCCN(CCC#N)S(=O)(=O)NC[C@H](c1ccc(Cl)cc1)[NH+](C)C ZINC000548766340 650563094 /nfs/dbraw/zinc/56/30/94/650563094.db2.gz NDBXJEQFMJKSHJ-MRXNPFEDSA-N 1 0 388.921 1.639 20 30 GDEDRO CN(CCC#N)C[C@H](O)C[NH2+][C@@H]1CCN(c2cccc(Br)c2)C1 ZINC000567262512 650896721 /nfs/dbraw/zinc/89/67/21/650896721.db2.gz SAINQYDASTUIIA-NVXWUHKLSA-N 1 0 381.318 1.824 20 30 GDEDRO Cc1cc(C[NH2+]C[C@@H](O)CN(C)CCC#N)ccc1I ZINC000567346409 650900653 /nfs/dbraw/zinc/90/06/53/650900653.db2.gz FZHZPZMRMYAVOO-CQSZACIVSA-N 1 0 387.265 1.896 20 30 GDEDRO CC[NH+]=C(NCc1cccc(S(N)(=O)=O)c1)N1CCS[C@@H](C(C)C)C1 ZINC000153743763 644798358 /nfs/dbraw/zinc/79/83/58/644798358.db2.gz LPEVGVAOBWFMMC-MRXNPFEDSA-N 1 0 384.571 1.873 20 30 GDEDRO O=C(NCC[NH2+]Cc1cnc2ccc(Br)cn12)C1N=CC=CC1=O ZINC000255910327 645113222 /nfs/dbraw/zinc/11/32/22/645113222.db2.gz ADELGJHGSARAKP-FOCLMDBBSA-N 1 0 390.241 1.713 20 30 GDEDRO C[NH+]=C(NCCN1CCOC[C@H]1C)N(C)Cc1cc(Br)cn1C ZINC000261736033 645116105 /nfs/dbraw/zinc/11/61/05/645116105.db2.gz KAEJBSSYARLTND-CYBMUJFWSA-N 1 0 386.338 1.516 20 30 GDEDRO CCN(CC)S(=O)(=O)c1ccc(CNC(=[NH2+])N2CCSCC2)s1 ZINC000262382981 645129296 /nfs/dbraw/zinc/12/92/96/645129296.db2.gz YASSRUKTTWEONF-UHFFFAOYSA-N 1 0 376.573 1.642 20 30 GDEDRO C[C@@H]1CN(C(=O)NCc2ccc(S(C)(=O)=O)s2)CC[N@@H+]1CC(C)(C)O ZINC000330984014 645447469 /nfs/dbraw/zinc/44/74/69/645447469.db2.gz YEPRZBNJISLIJM-GFCCVEGCSA-N 1 0 389.543 1.343 20 30 GDEDRO C[N@@H+]1CC[C@@H]2CN(S(=O)(=O)c3cccc(Br)c3C#N)C[C@@H]2C1 ZINC000916662199 660198309 /nfs/dbraw/zinc/19/83/09/660198309.db2.gz OKTFAXFRPQZZBN-NEPJUHHUSA-N 1 0 384.299 1.893 20 30 GDEDRO N#CCCC[C@H]([NH3+])C(=O)Nc1ccc(S(=O)(=O)NCC(F)(F)F)cc1 ZINC000424067296 646158936 /nfs/dbraw/zinc/15/89/36/646158936.db2.gz PGCHQBVQDPNVFA-LBPRGKRZSA-N 1 0 378.376 1.487 20 30 GDEDRO CO[C@H]1CCN(S(=O)(=O)c2cccc(Br)c2C#N)[C@@H](C[NH3+])C1 ZINC000574039716 651511484 /nfs/dbraw/zinc/51/14/84/651511484.db2.gz PEUJBSFCLKJVSW-MNOVXSKESA-N 1 0 388.287 1.448 20 30 GDEDRO C[C@@H]1C[C@@H](NC(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC[N@@H+]1C ZINC000580103347 651897376 /nfs/dbraw/zinc/89/73/76/651897376.db2.gz DTUCXGZTTHPLNE-MFKMUULPSA-N 1 0 379.258 1.858 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2CC[C@H]3CC[NH2+][C@H]3C2)ccc1Br ZINC000591305192 652161226 /nfs/dbraw/zinc/16/12/26/652161226.db2.gz XWMNGJOIDIJOLB-YGRLFVJLSA-N 1 0 377.242 1.470 20 30 GDEDRO C[C@H]1C(=O)N(CC[NH+](C)C)CN1C(=O)Cc1ccc(Br)cc1C#N ZINC000593748832 652246926 /nfs/dbraw/zinc/24/69/26/652246926.db2.gz MYEPXTXCFYJGBZ-LBPRGKRZSA-N 1 0 393.285 1.442 20 30 GDEDRO C[NH2+]CCCc1[nH]nc(NC(=O)c2ccc(OC)c(Br)n2)c1C#N ZINC000782114767 654824294 /nfs/dbraw/zinc/82/42/94/654824294.db2.gz OSDOGMFMIKYKIM-UHFFFAOYSA-N 1 0 393.245 1.852 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)NC1CC[NH+](Cc2ccncc2)CC1 ZINC000787431024 654965226 /nfs/dbraw/zinc/96/52/26/654965226.db2.gz JHAODNUUMPNTOR-UHFFFAOYSA-N 1 0 381.274 1.187 20 30 GDEDRO C#CCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccsc1 ZINC000790738737 655056094 /nfs/dbraw/zinc/05/60/94/655056094.db2.gz TUCDOHADWHSEMT-AWEZNQCLSA-N 1 0 378.523 1.771 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@H]1NC(=O)c1nn(-c2ccc(F)cc2)cc1Br ZINC000834500842 655070940 /nfs/dbraw/zinc/07/09/40/655070940.db2.gz XCLOVKOSHHGWEU-TVQRCGJNSA-N 1 0 378.205 1.615 20 30 GDEDRO C[NH2+]CCCc1[nH]nc(NC(=O)c2nc(Br)ccc2F)c1C#N ZINC000792632673 655096097 /nfs/dbraw/zinc/09/60/97/655096097.db2.gz MQBZQVHYWWAKBK-UHFFFAOYSA-N 1 0 381.209 1.982 20 30 GDEDRO C#CCOc1ccc(Br)cc1C[NH2+]CCCn1cc(CO)nn1 ZINC000810162582 655152802 /nfs/dbraw/zinc/15/28/02/655152802.db2.gz MNPVIMDZTFHKIH-UHFFFAOYSA-N 1 0 379.258 1.725 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)NC[C@H](CO)Cc1ccccc1Br ZINC000838623870 655221119 /nfs/dbraw/zinc/22/11/19/655221119.db2.gz SZJCUWCNGDYGNR-OAHLLOKOSA-N 1 0 396.329 1.854 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@@H]1NC(=O)Nc1cnc(Br)c(Br)c1 ZINC000841141173 655309923 /nfs/dbraw/zinc/30/99/23/655309923.db2.gz FHDSXKQYKZZDGN-RCOVLWMOSA-N 1 0 389.051 1.840 20 30 GDEDRO C#CCNC(=O)CC[NH2+]C[C@H](CO)Cc1ccc(OC)c(Br)c1 ZINC000843117993 655388998 /nfs/dbraw/zinc/38/89/98/655388998.db2.gz XZSAZBTXMOBRRI-CQSZACIVSA-N 1 0 383.286 1.338 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)NC[C@@H]2CC[N@H+]2C(C)(C)C)s1 ZINC000824362136 655474415 /nfs/dbraw/zinc/47/44/15/655474415.db2.gz ZALIJWANCBZVAT-ZDUSSCGKSA-N 1 0 385.555 1.744 20 30 GDEDRO N#Cc1ncc(Br)cc1N1CCC(N2C(=O)O[C@H]3C[NH2+]C[C@H]32)CC1 ZINC000863477656 655873672 /nfs/dbraw/zinc/87/36/72/655873672.db2.gz RHWXABNDYPZALQ-CABCVRRESA-N 1 0 392.257 1.477 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2C3CCC2(C[NH3+])CC3)ccc1Br ZINC000868287829 656148651 /nfs/dbraw/zinc/14/86/51/656148651.db2.gz MIMDOTSADWZCBP-UHFFFAOYSA-N 1 0 377.242 1.742 20 30 GDEDRO C[C@]12C[NH2+]C[C@H]1CN(C(=O)C(=O)Nc1ccc(C#N)c(Br)c1)C2 ZINC000873109069 656387098 /nfs/dbraw/zinc/38/70/98/656387098.db2.gz CYFOWXPTGPWJLW-MEDUHNTESA-N 1 0 377.242 1.327 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N(C)[C@H]2CC[N@@H+](C3CC3)C2)s1 ZINC000874457532 656471268 /nfs/dbraw/zinc/47/12/68/656471268.db2.gz PDNSUZWGFNWFBO-AWEZNQCLSA-N 1 0 383.539 1.450 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[C@@]3(C2)CCC[NH2+]C3)s1 ZINC000876842297 656635122 /nfs/dbraw/zinc/63/51/22/656635122.db2.gz YGLZHQFHLUXPCE-KRWDZBQOSA-N 1 0 383.539 1.357 20 30 GDEDRO N#Cc1ccc2c(c1)CC[NH2+][C@H]2C(=O)N1CCn2c(Br)cnc2C1 ZINC000876897683 656638010 /nfs/dbraw/zinc/63/80/10/656638010.db2.gz LSERVUAZAGLOBR-MRXNPFEDSA-N 1 0 386.253 1.746 20 30 GDEDRO C[C@@H]1CN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC[C@@H]1C[NH3+] ZINC000927891083 656851845 /nfs/dbraw/zinc/85/18/45/656851845.db2.gz LVXFDCVGEBLWGD-GHMZBOCLSA-N 1 0 379.258 1.703 20 30 GDEDRO C[NH+]1CCC(C#N)(NC(=O)C[C@@H]2c3cc(Br)ccc3NC2=O)CC1 ZINC000932177667 657156097 /nfs/dbraw/zinc/15/60/97/657156097.db2.gz BVHFJGLMXNAUFY-CYBMUJFWSA-N 1 0 391.269 1.979 20 30 GDEDRO N#Cc1nc(NC(=O)N2CC[NH+]([C@@H]3CCC[C@@H]3O)CC2)ccc1Br ZINC000883085884 657268372 /nfs/dbraw/zinc/26/83/72/657268372.db2.gz DMSSULLQVRCQGE-KGLIPLIRSA-N 1 0 394.273 1.779 20 30 GDEDRO CCC1([NH3+])CCN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC1 ZINC000883627289 657302196 /nfs/dbraw/zinc/30/21/96/657302196.db2.gz XAWHQJPVHOYPGY-UHFFFAOYSA-N 1 0 379.258 1.989 20 30 GDEDRO CCN(CC)c1ccc(/C=[NH+]/CCS(=O)(=O)N=S(C)(C)=O)c(O)c1 ZINC000905001068 659416084 /nfs/dbraw/zinc/41/60/84/659416084.db2.gz DSDGWANHTUXOKI-FOWTUZBSSA-N 1 0 375.516 1.715 20 30 GDEDRO C[NH+](C)C[C@@H]1CN(S(=O)(=O)c2ccc(Br)c(C#N)c2)CCO1 ZINC000906953315 659626898 /nfs/dbraw/zinc/62/68/98/659626898.db2.gz OOMDAKZBSLYVNP-GFCCVEGCSA-N 1 0 388.287 1.272 20 30 GDEDRO Cc1nn(CC[NH+](C)C)c(C)c1S(=O)(=O)N(C)Cc1cc(C#N)cs1 ZINC000907565563 659785459 /nfs/dbraw/zinc/78/54/59/659785459.db2.gz OJEAVKSLGPIRRZ-UHFFFAOYSA-N 1 0 381.527 1.815 20 30 GDEDRO C[C@@H]1CN(S(=O)(=O)Cc2csc(C#N)c2)CC[C@@H]1[NH+]1CCN(C)CC1 ZINC000914308690 660138505 /nfs/dbraw/zinc/13/85/05/660138505.db2.gz YGSLEHGMWFMWJJ-PBHICJAKSA-N 1 0 382.555 1.407 20 30 GDEDRO N#Cc1cc(Cl)nc(C(F)(F)N2Cc3ncnn3C3(CC[NH2+]CC3)C2)c1 ZINC001164415434 718885114 /nfs/dbraw/zinc/88/51/14/718885114.db2.gz INXDLWDOOWMCQB-UHFFFAOYSA-N 1 0 379.802 1.842 20 30 GDEDRO Cc1cc(C#N)c(N2CCc3c(nnn3C)[C@@H]2COCC[NH+]2CCCC2)nc1C ZINC001164719224 720177162 /nfs/dbraw/zinc/17/71/62/720177162.db2.gz VBFNZCYQFWSZTM-IBGZPJMESA-N 1 0 395.511 1.915 20 30 GDEDRO Cc1cnc(N2CCc3c(nnn3C)[C@@H]2COCC[NH+]2CCCC2)c(C#N)n1 ZINC001164718230 720193615 /nfs/dbraw/zinc/19/36/15/720193615.db2.gz YPWSOJUOFGNTPC-KRWDZBQOSA-N 1 0 382.472 1.001 20 30 GDEDRO CC(C)[N@H+](C)Cc1cc(=O)n2c(n1)CN(c1nc(Cl)ncc1C#N)CCC2 ZINC001164814129 720216150 /nfs/dbraw/zinc/21/61/50/720216150.db2.gz SWQWNGIWBBDVQH-UHFFFAOYSA-N 1 0 387.875 1.809 20 30 GDEDRO COc1ccnc(N2CCCn3c(=O)cc(C[N@H+](C)C(C)C)nc3C2)c1C#N ZINC001164812825 720218955 /nfs/dbraw/zinc/21/89/55/720218955.db2.gz JIVOQRJMQMQAQC-UHFFFAOYSA-N 1 0 382.468 1.769 20 30 GDEDRO C[NH+]1CCC(CN2C(=O)CC[C@H]3[C@@H]2CCN3c2nc(C#N)ccc2[N+](=O)[O-])CC1 ZINC001164832568 720317341 /nfs/dbraw/zinc/31/73/41/720317341.db2.gz UJPXTCFUMJHNOX-IRXDYDNUSA-N 1 0 398.467 1.773 20 30 GDEDRO CCc1nc(C#N)c(C#N)nc1N1CCc2ncc(C[NH+]3CCCC3)n2CC1 ZINC001164743114 720593573 /nfs/dbraw/zinc/59/35/73/720593573.db2.gz PAGGGFXWVHPXTA-UHFFFAOYSA-N 1 0 376.468 1.637 20 30 GDEDRO Cc1nc(C#N)cc(N2CC[C@@H]3[C@H](C[C@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)n1 ZINC001164747119 720859386 /nfs/dbraw/zinc/85/93/86/720859386.db2.gz HZKQQSKEADGYOD-BHIYHBOVSA-N 1 0 378.484 1.628 20 30 GDEDRO COC(=O)c1cc(C#N)cnc1N1CC[N@@H+]2C[C@@H](OCc3cccnc3)C[C@H]2C1 ZINC001164880416 721177609 /nfs/dbraw/zinc/17/76/09/721177609.db2.gz WKHMYHYKMMAIMQ-ROUUACIJSA-N 1 0 393.447 1.615 20 30 GDEDRO CCc1nc(C#N)c(C#N)nc1N1C[C@@H]2C[N@@H+](Cc3cnn(C)c3)CC[C@@H]2C1 ZINC001164764656 721235884 /nfs/dbraw/zinc/23/58/84/721235884.db2.gz PJEMMNBOXMAPMZ-CVEARBPZSA-N 1 0 376.468 1.474 20 30 GDEDRO C=C(Cl)C[N@@H+]1C[C@H]2[C@H](C1)[C@@H]1CC[C@H]2CN1C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001571285435 945916170 /nfs/dbraw/zinc/91/61/70/945916170.db2.gz DOSQWGZFSHAKGY-AEIGPULVSA-N 1 0 387.875 1.730 20 30 GDEDRO N#Cc1ccc(C[N@H+]2CC[C@@H]3CN(C(=O)c4c[nH]c(-c5nn[nH]n5)c4)[C@@H]3C2)cc1 ZINC001571287586 945976247 /nfs/dbraw/zinc/97/62/47/945976247.db2.gz FMFKPYMCIYOORE-CRAIPNDOSA-N 1 0 388.435 1.413 20 30 GDEDRO N#Cc1cc(C(=O)NC[C@H]2CC[C@@H]([NH2+]Cc3ccccc3-c3nn[nH]n3)C2)c[nH]1 ZINC001571298666 946225602 /nfs/dbraw/zinc/22/56/02/946225602.db2.gz ISBIYTNXHWYPOL-XJKSGUPXSA-N 1 0 390.451 1.755 20 30 GDEDRO Cc1cc(N2C[C@@H](NC(=O)c3c[nH]c(C#N)c3)CC[C@H]2C)c(-c2nn[nH]n2)c[nH+]1 ZINC001571303416 946333377 /nfs/dbraw/zinc/33/33/77/946333377.db2.gz QJRLAXIONLLCEW-OCCSQVGLSA-N 1 0 391.439 1.557 20 30 GDEDRO N#Cc1ccc(C(=O)N2CCC[C@@H](CCNc3cc[nH+]cc3-c3nn[nH]n3)C2)[nH]1 ZINC001571303727 946343940 /nfs/dbraw/zinc/34/39/40/946343940.db2.gz WBOMNAOGAUKXDM-ZDUSSCGKSA-N 1 0 391.439 1.238 20 30 GDEDRO C#CCCCCC(=O)N[C@@H](CNc1cc[nH+]cc1-c1nn[nH]n1)C1CCCC1 ZINC001573284252 946740311 /nfs/dbraw/zinc/74/03/11/946740311.db2.gz WKQIBPZXJBFWQH-SFHVURJKSA-N 1 0 381.484 1.964 20 30 GDEDRO C#CCCCC(=O)N[C@]12CCC[C@H]1N(c1cc(C)[nH+]cc1-c1nn[nH]n1)CC2 ZINC001573284498 946748322 /nfs/dbraw/zinc/74/83/22/946748322.db2.gz DYNCFHJZLODVSW-XLIONFOSSA-N 1 0 379.468 1.991 20 30 GDEDRO C#CCCCC(=O)N1CCC[C@H]([NH2+]Cc2cc(-c3nn[nH]n3)ccc2OC)C1 ZINC001573284461 946748628 /nfs/dbraw/zinc/74/86/28/946748628.db2.gz DCXZDJSJWMMEHM-KRWDZBQOSA-N 1 0 382.468 1.759 20 30 GDEDRO C#CCO[C@H](C)C(=O)N(CC)[C@H]1CC[N@H+](Cc2cccc(-c3nn[nH]n3)c2)C1 ZINC001573285684 946784882 /nfs/dbraw/zinc/78/48/82/946784882.db2.gz LEKHLWQATRYFCX-QAPCUYQASA-N 1 0 382.468 1.328 20 30 GDEDRO C#Cc1ccc(C(=O)N2CC[C@@H]([NH2+]Cc3ccc(F)c(-c4nn[nH]n4)c3)C2)cn1 ZINC001573287942 946851416 /nfs/dbraw/zinc/85/14/16/946851416.db2.gz MEQJQSPVKHDYSO-MRXNPFEDSA-N 1 0 391.410 1.386 20 30 GDEDRO C#CCOCCC(=O)NCC[C@@H]1CC[N@H+](Cc2ccccc2-c2nn[nH]n2)C1 ZINC001573288500 946866711 /nfs/dbraw/zinc/86/67/11/946866711.db2.gz LRZGEFBIJRHSPY-MRXNPFEDSA-N 1 0 382.468 1.235 20 30 GDEDRO C=C(Br)C[NH2+][C@@H]1C[C@H](C)N(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1 ZINC001573292375 946933657 /nfs/dbraw/zinc/93/36/57/946933657.db2.gz UXPMLWQUBZEYFK-VHSXEESVSA-N 1 0 380.250 1.296 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC(CC[NH2+]Cc2ccc(-c3nn[nH]n3)cc2F)CC1 ZINC001573565351 947007352 /nfs/dbraw/zinc/00/73/52/947007352.db2.gz QJRXZFXLTIMBGD-CYBMUJFWSA-N 1 0 385.447 1.884 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC[C@@]2(CC[N@H+](Cc3ccccc3-c3nn[nH]n3)C2)C1 ZINC001573566352 947023582 /nfs/dbraw/zinc/02/35/82/947023582.db2.gz BLSKKVXWDSUFLZ-YWZLYKJASA-N 1 0 379.468 1.841 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC[C@@H](C[N@H+](C)Cc2cc(-c3nn[nH]n3)ccc2F)C1 ZINC001573566365 947024419 /nfs/dbraw/zinc/02/44/19/947024419.db2.gz BNHAIDCLVOWBHK-KBPBESRZSA-N 1 0 385.447 1.836 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC[C@@H](C[N@H+](C)Cc2ccc(-c3nn[nH]n3)cc2F)C1 ZINC001573567145 947039157 /nfs/dbraw/zinc/03/91/57/947039157.db2.gz IZAZJFCFLZARAQ-KGLIPLIRSA-N 1 0 385.447 1.836 20 30 GDEDRO C[C@H](C#N)C(=O)N1C[C@@H]2CCC[C@]2(C[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001573570464 947089102 /nfs/dbraw/zinc/08/91/02/947089102.db2.gz PQVOHRSTXRGFQF-LIVBEALHSA-N 1 0 379.468 1.745 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC[C@H]2C[N@H+](Cc3ccc(-c4nn[nH]n4)cc3F)C[C@H]21 ZINC001573570854 947094947 /nfs/dbraw/zinc/09/49/47/947094947.db2.gz VTQSNSPDOWZSAN-ISTRZQFTSA-N 1 0 383.431 1.588 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@H]1CC[N@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)CC1(C)C ZINC001573575346 947137505 /nfs/dbraw/zinc/13/75/05/947137505.db2.gz XLJFNCFEOIMAAP-WBMJQRKESA-N 1 0 385.447 1.882 20 30 GDEDRO C[C@@H](C#N)C(=O)NC1(C2CC[NH+](Cc3ccccc3-c3nn[nH]n3)CC2)CC1 ZINC001573575586 947141594 /nfs/dbraw/zinc/14/15/94/947141594.db2.gz YZNPCYUPTWEMAR-AWEZNQCLSA-N 1 0 379.468 1.887 20 30 GDEDRO C=C[C@@](C)(CC)C(=O)N(C)C[C@H](O)C[N@H+](C)Cc1ccc(-c2nn[nH]n2)cc1 ZINC001573306574 947172651 /nfs/dbraw/zinc/17/26/51/947172651.db2.gz LKONWHWLHXCSTB-XLIONFOSSA-N 1 0 386.500 1.720 20 30 GDEDRO C[C@@H](C#N)C(=O)NC[C@H]1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccc(-c2nn[nH]n2)cc1 ZINC001573584182 947213692 /nfs/dbraw/zinc/21/36/92/947213692.db2.gz QZEBQSYUMOMBIN-PLYYQAHHSA-N 1 0 379.468 1.886 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@]12CCC[C@H]1C[N@H+](Cc1ccc(-c3nn[nH]n3)c(F)c1)C2 ZINC001573586933 947296548 /nfs/dbraw/zinc/29/65/48/947296548.db2.gz UQTXCEPGOJCUIB-UHYGZKCKSA-N 1 0 383.431 1.636 20 30 GDEDRO C=CCC(CC=C)C(=O)N1C[C@H](C)[C@H](CNc2cc[nH+]cc2-c2nn[nH]n2)C1 ZINC001573318389 947306615 /nfs/dbraw/zinc/30/66/15/947306615.db2.gz BEEXUUUDOGRBHR-GOEBONIOSA-N 1 0 381.484 1.958 20 30 GDEDRO C=CCCO[C@@H](C)C(=O)N(C)[C@@H]1CC[N@H+](Cc2cccc(-c3nn[nH]n3)c2)C1 ZINC001573334915 947466962 /nfs/dbraw/zinc/46/69/62/947466962.db2.gz JKHQWPXGHMRHLH-MAUKXSAKSA-N 1 0 384.484 1.881 20 30 GDEDRO C=CCCOCC(=O)N[C@H]1CC[C@@H](C)N(c2cc(C)[nH+]cc2-c2nn[nH]n2)C1 ZINC001573336887 947511474 /nfs/dbraw/zinc/51/14/74/947511474.db2.gz SCHCKUHCZWLZNB-CABCVRRESA-N 1 0 385.472 1.636 20 30 GDEDRO C=CCOCC(=O)N[C@H](CNc1cc(C)[nH+]cc1-c1nn[nH]n1)C1CCCC1 ZINC001573343798 947563867 /nfs/dbraw/zinc/56/38/67/947563867.db2.gz SUEYVIPKPFGZIN-QGZVFWFLSA-N 1 0 385.472 1.282 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)N1CC[C@@H](CC[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001573350727 947602028 /nfs/dbraw/zinc/60/20/28/947602028.db2.gz JHBLNZXRLRLYOP-QRQLOZEOSA-N 1 0 396.495 1.786 20 30 GDEDRO C[C@H](CNC(=O)c1c[nH]c(C#N)c1)C[NH2+]Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001575078245 951679127 /nfs/dbraw/zinc/67/91/27/951679127.db2.gz KIANSPDGUAPJED-NSHDSACASA-N 1 0 382.403 1.361 20 30 GDEDRO C[C@@H](C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1F)N(C)C(=O)c1ccc(C#N)[nH]1 ZINC001575090620 951762612 /nfs/dbraw/zinc/76/26/12/951762612.db2.gz MRSDFYMPLFNURG-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC2(C[NH+](Cc3ccc(F)c(-c4nn[nH]n4)c3)C2)CC1 ZINC001571229527 953170584 /nfs/dbraw/zinc/17/05/84/953170584.db2.gz HQESDXOCHUKSNJ-ZDUSSCGKSA-N 1 0 383.431 1.590 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC2(C[NH+](Cc3ccc(F)c(-c4nn[nH]n4)c3)C2)CC1 ZINC001571229526 953170928 /nfs/dbraw/zinc/17/09/28/953170928.db2.gz HQESDXOCHUKSNJ-CYBMUJFWSA-N 1 0 383.431 1.590 20 30 GDEDRO C[C@@H](NC(=[NH2+])NCCN1CCCS1(=O)=O)c1ccc(Cl)cc1Cl ZINC000104183129 530837881 /nfs/dbraw/zinc/83/78/81/530837881.db2.gz WHWDJHFAYKVROO-SNVBAGLBSA-N 1 0 379.313 1.994 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)C(=O)Nc2ccc(Br)c(C)n2)CC1 ZINC000193364491 530984904 /nfs/dbraw/zinc/98/49/04/530984904.db2.gz ZUUPUVIZZQKCJB-UHFFFAOYSA-N 1 0 381.274 1.858 20 30 GDEDRO CS(=O)(=O)N1CC[C@@H](CNC(=[NH2+])NCc2cccc(C(F)(F)F)c2)C1 ZINC000261683523 531095928 /nfs/dbraw/zinc/09/59/28/531095928.db2.gz CROJTEPYXDXMPC-LBPRGKRZSA-N 1 0 378.420 1.391 20 30 GDEDRO CO[C@H]1CCN(S(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)[C@@H](C[NH3+])C1 ZINC000262325958 531116560 /nfs/dbraw/zinc/11/65/60/531116560.db2.gz QZIUUTMSKGGTHL-NEPJUHHUSA-N 1 0 377.388 1.704 20 30 GDEDRO COC[C@@]1(CNS(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)CCC[NH2+]1 ZINC000262395286 531119155 /nfs/dbraw/zinc/11/91/55/531119155.db2.gz ZDJBWFQHFAQBML-AWEZNQCLSA-N 1 0 377.388 1.624 20 30 GDEDRO C[NH+]=C(NC[C@H]1CCS(=O)(=O)C1)N(C)Cc1ccccc1Br ZINC000262567058 531124493 /nfs/dbraw/zinc/12/44/93/531124493.db2.gz LXCNVCAUKUHFKY-GFCCVEGCSA-N 1 0 388.331 1.891 20 30 GDEDRO C=C(C)C[NH+]1CCC(NC(=O)c2ccc(CCNS(C)(=O)=O)s2)CC1 ZINC000264469962 531186051 /nfs/dbraw/zinc/18/60/51/531186051.db2.gz IJORWIFWFODWIU-UHFFFAOYSA-N 1 0 385.555 1.610 20 30 GDEDRO C=CC[N@@H+](C)CCN(CC)CC(=O)Nc1cc(S(N)(=O)=O)ccc1Cl ZINC000411635697 531332495 /nfs/dbraw/zinc/33/24/95/531332495.db2.gz BZJFXCMAJRYHGN-UHFFFAOYSA-N 1 0 388.921 1.366 20 30 GDEDRO CS(=O)(=O)N(CC(F)(F)F)C1CC[NH+](C[C@H](O)CC2(C#N)CC2)CC1 ZINC000528379014 531351768 /nfs/dbraw/zinc/35/17/68/531351768.db2.gz GJCZNFAGEPGVTI-CYBMUJFWSA-N 1 0 383.436 1.329 20 30 GDEDRO CCN(CCCNC(=[NH2+])NCc1cccc(C(F)(F)F)c1)S(C)(=O)=O ZINC000266980070 531382457 /nfs/dbraw/zinc/38/24/57/531382457.db2.gz MFSBGWGXILEPHF-UHFFFAOYSA-N 1 0 380.436 1.781 20 30 GDEDRO CCOc1cc(C#N)cc(Br)c1OC[C@H](O)CN1CC[NH+](C)CC1 ZINC000414139621 531432769 /nfs/dbraw/zinc/43/27/69/531432769.db2.gz KYMWQXKLXIKHIO-CQSZACIVSA-N 1 0 398.301 1.707 20 30 GDEDRO C[NH+]1CCC(O)(CNC(=O)COc2cccc(Br)c2C#N)CC1 ZINC000449958748 531481863 /nfs/dbraw/zinc/48/18/63/531481863.db2.gz IINHFXFAFWSWLD-UHFFFAOYSA-N 1 0 382.258 1.272 20 30 GDEDRO C[C@@H]([NH3+])[C@@H]1CCCN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C1 ZINC000415450194 531486987 /nfs/dbraw/zinc/48/69/87/531486987.db2.gz RPQSUQCMZVZGOR-GHMZBOCLSA-N 1 0 379.258 1.845 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)N1CC[C@H](C[NH3+])C1 ZINC000415356484 531478376 /nfs/dbraw/zinc/47/83/76/531478376.db2.gz QLFCIXGMILWCTK-LLVKDONJSA-N 1 0 382.258 1.760 20 30 GDEDRO CC[N@H+](CCO)CCNS(=O)(=O)c1cc(Br)c(C#N)cc1F ZINC000295152674 531530093 /nfs/dbraw/zinc/53/00/93/531530093.db2.gz NSGCUHLVVGXJOU-UHFFFAOYSA-N 1 0 394.266 1.052 20 30 GDEDRO C[C@H](CNC(=O)C(=O)Nc1ccc(C#N)c(Br)c1)[NH+]1CCCC1 ZINC000558542178 531564901 /nfs/dbraw/zinc/56/49/01/531564901.db2.gz UNBDUQSMFGWCJB-LLVKDONJSA-N 1 0 379.258 1.860 20 30 GDEDRO C[N@@H+]1CCC[C@@H](CNC(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C1 ZINC000559628390 531606156 /nfs/dbraw/zinc/60/61/56/531606156.db2.gz FTYXEDHTFUATMC-NSHDSACASA-N 1 0 379.258 1.717 20 30 GDEDRO C[NH+]1CCC(CNC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CC1 ZINC000498571788 531636694 /nfs/dbraw/zinc/63/66/94/531636694.db2.gz STVCPWCEBCDJQR-UHFFFAOYSA-N 1 0 379.258 1.717 20 30 GDEDRO C=C[C@H](CO)[NH2+]CC(=O)N(C)CC(=O)Nc1ccc(Br)cc1C ZINC000662168075 531668359 /nfs/dbraw/zinc/66/83/59/531668359.db2.gz RUEGUNNGCFVPPT-CYBMUJFWSA-N 1 0 384.274 1.291 20 30 GDEDRO CCOc1cc(C#N)cc(Br)c1OCC(=O)NCC[NH+]1CCC1 ZINC000505431557 531718711 /nfs/dbraw/zinc/71/87/11/531718711.db2.gz WHMFKWCEFVTOQK-UHFFFAOYSA-N 1 0 382.258 1.920 20 30 GDEDRO Cc1ncsc1C[N@@H+](C)C[C@H]1CCN(S(=O)(=O)N(C)[C@H](C)CC#N)C1 ZINC000282223311 531722789 /nfs/dbraw/zinc/72/27/89/531722789.db2.gz AYBSEJXCLQACCP-UKRRQHHQSA-N 1 0 385.559 1.684 20 30 GDEDRO CO[C@@H]1CCN(S(=O)(=O)c2ccc(C#N)c(Br)c2)[C@H](C[NH3+])C1 ZINC000592386074 531784184 /nfs/dbraw/zinc/78/41/84/531784184.db2.gz BFDPYEXCDIZFBD-NWDGAFQWSA-N 1 0 388.287 1.448 20 30 GDEDRO C=CCNS(=O)(=O)c1cccc(C(=O)N2C[C@@H](SC)[C@@H]([NH+](C)C)C2)c1 ZINC000270449592 531870532 /nfs/dbraw/zinc/87/05/32/531870532.db2.gz JCLXULLOFVGCQB-JKSUJKDBSA-N 1 0 383.539 1.269 20 30 GDEDRO C[C@@H]1C[N@@H+](C2CC2)C[C@@H]1NC(=O)C(=O)Nc1cccc(C#N)c1Br ZINC000419671571 531951399 /nfs/dbraw/zinc/95/13/99/531951399.db2.gz GIBNAMZISKBQHT-YGRLFVJLSA-N 1 0 391.269 1.858 20 30 GDEDRO C[N@@H+]1CCC[C@H](N2CCN(S(=O)(=O)c3ccc(Cl)cc3C#N)CC2)C1 ZINC000369673100 531970193 /nfs/dbraw/zinc/97/01/93/531970193.db2.gz BVBUOVQGAVXKHL-INIZCTEOSA-N 1 0 382.917 1.612 20 30 GDEDRO CC(C)(C#N)C[C@@H](O)C[NH2+]CCNS(=O)(=O)c1ccc(F)cc1Cl ZINC000598727468 531992773 /nfs/dbraw/zinc/99/27/73/531992773.db2.gz IMYNYJVHOUCCFD-GFCCVEGCSA-N 1 0 377.869 1.648 20 30 GDEDRO CC(C)(C#N)C[C@@H](O)C[NH2+]Cc1ccc(S(=O)(=O)N2CCOCC2)s1 ZINC000598715417 531993269 /nfs/dbraw/zinc/99/32/69/531993269.db2.gz PZEDICDNIZHCEB-CYBMUJFWSA-N 1 0 387.527 1.159 20 30 GDEDRO C[C@@H](CNC(=O)C(=O)Nc1cccc(C#N)c1Br)[NH+]1CCCC1 ZINC000578610390 532053821 /nfs/dbraw/zinc/05/38/21/532053821.db2.gz PDRNSEAMDIROPS-NSHDSACASA-N 1 0 379.258 1.860 20 30 GDEDRO C=CCS(=O)(=O)CC[NH2+][C@H](C)C[C@H]1COCCN1C(=O)OC(C)(C)C ZINC000375077263 532146881 /nfs/dbraw/zinc/14/68/81/532146881.db2.gz ACEBJMSVRKEGAK-CABCVRRESA-N 1 0 376.519 1.591 20 30 GDEDRO Cc1c(NC(=O)C(=O)NC2CC[NH+](C)CC2)ccc(Br)c1C#N ZINC000425730661 532147080 /nfs/dbraw/zinc/14/70/80/532147080.db2.gz ZPJUORGMGLIMEG-UHFFFAOYSA-N 1 0 379.258 1.778 20 30 GDEDRO N#Cc1c(NC(=O)CC[N@H+]2CC[C@@H](S(N)(=O)=O)C2)sc2c1CCCC2 ZINC000331510210 532147648 /nfs/dbraw/zinc/14/76/48/532147648.db2.gz FHYSKUMWXCHQRY-LLVKDONJSA-N 1 0 382.511 1.190 20 30 GDEDRO C[N@@H+]1C[C@@H]2CCCN(C(=O)C(=O)Nc3ccc(Br)c(C#N)c3)[C@@H]2C1 ZINC000425820665 532155999 /nfs/dbraw/zinc/15/59/99/532155999.db2.gz OXXFZIXQBVCELP-XHDPSFHLSA-N 1 0 391.269 1.812 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)NCC[NH+]2CCCCC2)cc1Br ZINC000287366575 532211322 /nfs/dbraw/zinc/21/13/22/532211322.db2.gz HSPXJJRWUCDRIJ-UHFFFAOYSA-N 1 0 379.258 1.861 20 30 GDEDRO C[N@@H+]1CC[C@H]2OCCN(C(=O)COc3cccc(Br)c3C#N)[C@H]2C1 ZINC000333036668 532216960 /nfs/dbraw/zinc/21/69/60/532216960.db2.gz DGEGXXUHCQHQJS-GOEBONIOSA-N 1 0 394.269 1.631 20 30 GDEDRO CS(=O)(=O)N[C@H]1CCCC[C@H]1[NH2+]CC(=O)Nc1cc(Cl)ccc1C#N ZINC000429709025 532231924 /nfs/dbraw/zinc/23/19/24/532231924.db2.gz MNWHCGRLIOFJFT-KGLIPLIRSA-N 1 0 384.889 1.600 20 30 GDEDRO COCC[N@@H+](Cc1ccc(-c2nn[nH]n2)cc1)C[C@H](O)c1ccc(C#N)cc1 ZINC000821690484 606889850 /nfs/dbraw/zinc/88/98/50/606889850.db2.gz NIYFYXRAONSFIV-IBGZPJMESA-N 1 0 378.436 1.920 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)C(=O)Nc2ccc(-c3nn[nH]n3)cc2Cl)CC1 ZINC000819750241 607182197 /nfs/dbraw/zinc/18/21/97/607182197.db2.gz AWYXQWMHWNLIBM-UHFFFAOYSA-N 1 0 389.847 1.225 20 30 GDEDRO CC[NH+]=C(NCc1ccc(S(N)(=O)=O)cc1)N1CCS[C@H](C(C)C)C1 ZINC000153742166 644798242 /nfs/dbraw/zinc/79/82/42/644798242.db2.gz ZZVMRBFLBQJVJL-INIZCTEOSA-N 1 0 384.571 1.873 20 30 GDEDRO CC[NH+]=C(NCc1cccc(S(N)(=O)=O)c1)N1CCS[C@H](C(C)C)C1 ZINC000153743656 644798351 /nfs/dbraw/zinc/79/83/51/644798351.db2.gz LPEVGVAOBWFMMC-INIZCTEOSA-N 1 0 384.571 1.873 20 30 GDEDRO CC[NH+]=C(NC[C@H]1CCCN1S(C)(=O)=O)N(C)Cc1cc(Cl)cn1C ZINC000158764470 644838108 /nfs/dbraw/zinc/83/81/08/644838108.db2.gz MIOMDFXITFZBEQ-CQSZACIVSA-N 1 0 389.953 1.500 20 30 GDEDRO CC[NH+]=C(NCC1CC1)N1CCN(c2ncc(Br)c(OC)n2)CC1 ZINC000261620288 645114302 /nfs/dbraw/zinc/11/43/02/645114302.db2.gz BGWPJKQNEBNGIC-UHFFFAOYSA-N 1 0 397.321 1.745 20 30 GDEDRO C=CCNC(=[NH+]C[C@@H]1CCS(=O)(=O)C1)N1CCSC2(CCOCC2)C1 ZINC000262381134 645129344 /nfs/dbraw/zinc/12/93/44/645129344.db2.gz KLDPRMIEAUEBMR-HNNXBMFYSA-N 1 0 387.571 1.151 20 30 GDEDRO C[C@H]1CN(C(=[NH2+])NCCc2ccc(I)s2)CCO1 ZINC000262451694 645131493 /nfs/dbraw/zinc/13/14/93/645131493.db2.gz KAGICTCAIUBVIV-VIFPVBQESA-N 1 0 379.267 1.931 20 30 GDEDRO Cn1ccnc1[C@@](O)(CCNC(=[NH2+])NCCc1cccs1)C(F)(F)F ZINC000303791973 645238572 /nfs/dbraw/zinc/23/85/72/645238572.db2.gz YATBTZYYTLVKET-AWEZNQCLSA-N 1 0 375.420 1.769 20 30 GDEDRO CCS(=O)(=O)N1CCC[C@H](C(=O)NC[C@@H]2C[N@H+](CC(C)C)CCO2)C1 ZINC000328947961 645290901 /nfs/dbraw/zinc/29/09/01/645290901.db2.gz VYUUWHPHQNQFBC-JKSUJKDBSA-N 1 0 375.535 1.361 20 30 GDEDRO C[N@@H+]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C#N)c(Br)c3)C[C@@H]2C1 ZINC000916663305 660198279 /nfs/dbraw/zinc/19/82/79/660198279.db2.gz AFGKQNJBGBGMKK-OLZOCXBDSA-N 1 0 384.299 1.893 20 30 GDEDRO CC[N@@H+]1C[C@]2(C[C@@H](O)[C@H](NS(=O)(=O)c3ccsc3C#N)C2)[C@@H]1C(C)C ZINC000920303904 660269791 /nfs/dbraw/zinc/26/97/91/660269791.db2.gz TXTKGKDZHCVAFN-OMNBBPDLSA-N 1 0 383.539 1.768 20 30 GDEDRO N#Cc1ccc(OCC(=O)NC[C@@H]2CCCC[N@H+]2CCO)cc1Br ZINC000452378781 647321777 /nfs/dbraw/zinc/32/17/77/647321777.db2.gz PFIGYVVFIUDZGP-AWEZNQCLSA-N 1 0 396.285 1.663 20 30 GDEDRO N#Cc1ccc(OC[C@H](O)C[NH2+]CCn2cc(Br)ccc2=O)cc1 ZINC000583317772 652034799 /nfs/dbraw/zinc/03/47/99/652034799.db2.gz XHFDGUFMKTXJKH-OAHLLOKOSA-N 1 0 392.253 1.512 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N[C@H](C[NH3+])C(F)(F)F)cc1Br ZINC000594533034 652311784 /nfs/dbraw/zinc/31/17/84/652311784.db2.gz WYTOCODISBXHFD-SECBINFHSA-N 1 0 379.136 1.265 20 30 GDEDRO N#Cc1sccc1S(=O)(=O)NCc1ccc(C[N@H+]2CC[C@@H](O)C2)cc1 ZINC000594817588 652372381 /nfs/dbraw/zinc/37/23/81/652372381.db2.gz TXZQGDJQJRUOAQ-OAHLLOKOSA-N 1 0 377.491 1.665 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)NC[C@H](c1ccccc1)[NH+]1CCCC1 ZINC000774954499 654649115 /nfs/dbraw/zinc/64/91/15/654649115.db2.gz JSTJEHQAJZAAAL-OAHLLOKOSA-N 1 0 380.286 1.965 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)N[C@@H]1CC[N@@H+](CCCOCC)C[C@H]1C ZINC000806224754 655061517 /nfs/dbraw/zinc/06/15/17/655061517.db2.gz SIPHXAWSGQTUDW-TZMCWYRMSA-N 1 0 390.322 1.264 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)c1cc(F)c(F)cc1I ZINC000834480978 655069728 /nfs/dbraw/zinc/06/97/28/655069728.db2.gz YOZIILQKQNJORC-KSBSHMNSSA-N 1 0 377.132 1.411 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)[C@H](c1ccc(Cl)cc1Cl)N1CCOCC1 ZINC000834480935 655069847 /nfs/dbraw/zinc/06/98/47/655069847.db2.gz YHASXFVHYWSTIB-LYRGGWFBSA-N 1 0 383.279 1.594 20 30 GDEDRO CCc1nc(C(=O)N[C@H]2C[NH2+]C[C@H]2C#N)nn1-c1c(Cl)cccc1Cl ZINC000834495616 655070722 /nfs/dbraw/zinc/07/07/22/655070722.db2.gz WUMRVCKWCIJQES-SKDRFNHKSA-N 1 0 379.251 1.978 20 30 GDEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)Nc2cccc(Br)n2)CC1 ZINC000792979607 655103908 /nfs/dbraw/zinc/10/39/08/655103908.db2.gz NTDRQSBNORVCAM-UHFFFAOYSA-N 1 0 381.274 1.939 20 30 GDEDRO C=C(C[NH+](C)C)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000764123979 655208654 /nfs/dbraw/zinc/20/86/54/655208654.db2.gz GHGAWNYKOMAKAJ-UHFFFAOYSA-N 1 0 377.919 1.352 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)N2CCn3ncc(I)c32)CC1 ZINC000839427869 655246567 /nfs/dbraw/zinc/24/65/67/655246567.db2.gz LYSLLKWBVUAZNU-UHFFFAOYSA-N 1 0 384.221 1.180 20 30 GDEDRO C=CCN1CC[C@@H]([N@H+](C)Cn2nc(Br)c(=O)c3ccccc32)C1=O ZINC000799142015 655285481 /nfs/dbraw/zinc/28/54/81/655285481.db2.gz ILNZKKHTBUEPSR-CQSZACIVSA-N 1 0 391.269 1.835 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)Nc1cnc(Br)c(Br)c1 ZINC000841141170 655309868 /nfs/dbraw/zinc/30/98/68/655309868.db2.gz FHDSXKQYKZZDGN-HZGVNTEJSA-N 1 0 389.051 1.840 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@H]1NC(=O)Nc1ccn(-c2ccc(Br)cc2)n1 ZINC000841253751 655317556 /nfs/dbraw/zinc/31/75/56/655317556.db2.gz BZXSWRQTYUCICM-GXFFZTMASA-N 1 0 375.230 1.868 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)c1ccc(-n2cc(Br)cn2)nn1 ZINC000818599492 655377254 /nfs/dbraw/zinc/37/72/54/655377254.db2.gz TZMLZSJRIRLORU-UHFFFAOYSA-N 1 0 377.246 1.110 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)CC[NH2+]C[C@H](O)c2ccc(Cl)c(F)c2)nc1 ZINC000843092462 655388123 /nfs/dbraw/zinc/38/81/23/655388123.db2.gz KBJPHMWAALRIOB-HNNXBMFYSA-N 1 0 383.832 1.843 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@@H]2C[C@@H](C)[N@@H+](C3CC3)C2)s1 ZINC000820720203 655414354 /nfs/dbraw/zinc/41/43/54/655414354.db2.gz FSEKZIZBURVMJI-CHWSQXEVSA-N 1 0 383.539 1.496 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@H]2C[N@H+](C3CC3)C[C@@H]2C)s1 ZINC000820831377 655417887 /nfs/dbraw/zinc/41/78/87/655417887.db2.gz JZEFDQLVGIHETB-WFASDCNBSA-N 1 0 383.539 1.354 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)NC2C[C@H]3CC[C@@H](C2)[N@H+]3C)s1 ZINC000823390735 655462031 /nfs/dbraw/zinc/46/20/31/655462031.db2.gz NGHIPRBKOFGFNC-AGUYFDCRSA-N 1 0 383.539 1.496 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)c1cc(Br)c2ncc(C=O)n2c1 ZINC000861838045 655831719 /nfs/dbraw/zinc/83/17/19/655831719.db2.gz OYTMNKGJVGNYFO-UHFFFAOYSA-N 1 0 377.242 1.594 20 30 GDEDRO C#CCOc1ccc(Br)cc1C[NH2+]C[C@@]12COC(=O)N1CCOC2 ZINC000865769425 655926098 /nfs/dbraw/zinc/92/60/98/655926098.db2.gz WLWCGPKNHBOXDU-QGZVFWFLSA-N 1 0 395.253 1.772 20 30 GDEDRO C#C[C@@H](NS(=O)(=O)CCCN1CC[NH+](C)CC1)c1ccc(Cl)cc1F ZINC000867261544 656025167 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/nfs/dbraw/zinc/40/39/02/659403902.db2.gz XBLWVZUXMVANET-MFKMUULPSA-N 1 0 383.246 1.707 20 30 GDEDRO C=C(C)C[NH+]1CCC(NC(=O)c2cn(C)nc2I)CC1 ZINC000906597414 659559668 /nfs/dbraw/zinc/55/96/68/659559668.db2.gz LHJWUMAKWHSJGL-UHFFFAOYSA-N 1 0 388.253 1.795 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)NC2(C3CC[NH2+]CC3)CC2)ccc1Br ZINC000906717727 659575621 /nfs/dbraw/zinc/57/56/21/659575621.db2.gz PETUTJWEUHKPNX-UHFFFAOYSA-N 1 0 391.269 1.908 20 30 GDEDRO COCC[C@@H]1C[NH2+]CCN1C(=O)C(=O)Nc1ccc(Br)c(C#N)c1 ZINC000906753772 659581938 /nfs/dbraw/zinc/58/19/38/659581938.db2.gz BCYXGEJWLVRMOP-CYBMUJFWSA-N 1 0 395.257 1.096 20 30 GDEDRO CC[NH+]1CCN(CCNS(=O)(=O)c2c(C#N)sc3ccccc32)CC1 ZINC000907143435 659680710 /nfs/dbraw/zinc/68/07/10/659680710.db2.gz SVEGBNAERPRDFD-UHFFFAOYSA-N 1 0 378.523 1.689 20 30 GDEDRO C#CCN(C(=O)C(=O)N1CCS[C@@H](C(F)(F)F)C1)C1CC[NH+](C)CC1 ZINC000910882743 659987522 /nfs/dbraw/zinc/98/75/22/659987522.db2.gz HLTYDOURKFHWCH-CYBMUJFWSA-N 1 0 377.432 1.049 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)N[C@H]1C[C@]2(CC[NH2+]C2)Oc2ccccc21 ZINC000911584351 660011877 /nfs/dbraw/zinc/01/18/77/660011877.db2.gz ZSMPBKTZTXZZDN-GUYCJALGSA-N 1 0 394.269 1.383 20 30 GDEDRO Cc1cc(N2CCc3c(nnn3C)[C@@H]2COCC[NH+]2CCCC2)ncc1C#N ZINC001164716515 720177416 /nfs/dbraw/zinc/17/74/16/720177416.db2.gz GGTAZXFRGGGMSX-SFHVURJKSA-N 1 0 381.484 1.606 20 30 GDEDRO CCOC(=O)c1cc(C)nc(N2Cc3nccn3C[C@@H](C[NH+](C)C)C2)c1C#N ZINC001164731288 720510802 /nfs/dbraw/zinc/51/08/02/720510802.db2.gz PQJNVWUPGSACJA-OAHLLOKOSA-N 1 0 382.468 1.833 20 30 GDEDRO N#Cc1cc(C#N)c(N2CC[N@@H+]3C[C@@H](Oc4cncnc4)C[C@H]3C2)nc1Cl ZINC001164740111 720691277 /nfs/dbraw/zinc/69/12/77/720691277.db2.gz QCKYXLVPLHWPSR-GJZGRUSLSA-N 1 0 381.827 1.610 20 30 GDEDRO N#Cc1cc2c(nc1N1CC[N@@H+]3C[C@@H](Oc4cncnc4)C[C@@H]3C1)CCCC2 ZINC001164740382 720758087 /nfs/dbraw/zinc/75/80/87/720758087.db2.gz KLHKOQFNXYQSMN-MSOLQXFVSA-N 1 0 376.464 1.964 20 30 GDEDRO N#Cc1c(Cl)ncnc1N1CC[C@@H]2[C@@H](C[C@@H](Cn3cncn3)[N@@H+]2CC2CC2)C1 ZINC001164740816 720817950 /nfs/dbraw/zinc/81/79/50/720817950.db2.gz LIXMMGATXPPZIJ-YQQAZPJKSA-N 1 0 398.902 1.973 20 30 GDEDRO C[NH+](C)CCNC(=O)c1noc2c1CN(c1[nH]ccc3ncc(C#N)c1-3)CC2 ZINC001164752314 720961941 /nfs/dbraw/zinc/96/19/41/720961941.db2.gz WDTWBPLOFLDYPZ-UHFFFAOYSA-N 1 0 379.424 1.277 20 30 GDEDRO C[NH+](C)CCNC(=O)c1noc2c1CN(c1nc3c(cc1C#N)CCC3)CC2 ZINC001164754215 720962573 /nfs/dbraw/zinc/96/25/73/720962573.db2.gz PBGYGJPECPKFAJ-UHFFFAOYSA-N 1 0 380.452 1.284 20 30 GDEDRO N#Cc1c[nH]c2nc(N3CC[N@@H+]4C[C@H](OCc5cccnc5)C[C@H]4C3)ncc12 ZINC001164865766 721122969 /nfs/dbraw/zinc/12/29/69/721122969.db2.gz PHDKYLLFFITNIN-DLBZAZTESA-N 1 0 375.436 1.704 20 30 GDEDRO CN(C)C(=O)C[N@@H+]1CCOCC2(CCN(c3ncc(Cl)nc3C#N)CC2)C1 ZINC001164868938 721265663 /nfs/dbraw/zinc/26/56/63/721265663.db2.gz GOGIEVAPEXVUQQ-UHFFFAOYSA-N 1 0 392.891 1.009 20 30 GDEDRO COc1cc(C#N)nc(N2CC[C@]3(C2)CCC[C@@H](C[NH+]2CCN(C)CC2)O3)c1 ZINC001164890415 721415235 /nfs/dbraw/zinc/41/52/35/721415235.db2.gz SNPKLOZLGYNZIO-RXVVDRJESA-N 1 0 385.512 1.727 20 30 GDEDRO N#Cc1c[nH]c2ncnc(N3CC[C@@H]4C[N@H+](Cc5cccnc5)CCO[C@H]4C3)c12 ZINC001164979195 722099913 /nfs/dbraw/zinc/09/99/13/722099913.db2.gz HJCBSETXNVNABQ-AEFFLSMTSA-N 1 0 389.463 1.952 20 30 GDEDRO N#Cc1ccc([N+](=O)[O-])c(N2CC[C@@H]3C[N@H+](Cc4cccnc4)CCO[C@@H]3C2)n1 ZINC001164982156 722116323 /nfs/dbraw/zinc/11/63/23/722116323.db2.gz WCGSPECUSVUBID-VQIMIIECSA-N 1 0 394.435 1.984 20 30 GDEDRO N#Cc1c[nH]c2nc(N3CC[C@H]4C[N@H+](Cc5cccnc5)CCO[C@H]4C3)ncc12 ZINC001164982007 722134541 /nfs/dbraw/zinc/13/45/41/722134541.db2.gz QQSSJUFGCGTINF-LPHOPBHVSA-N 1 0 389.463 1.952 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC(C[N@H+](C)Cc2ccc(-c3nn[nH]n3)cc2F)CC1 ZINC001571260550 945417591 /nfs/dbraw/zinc/41/75/91/945417591.db2.gz WLCXJTZLQAXROO-CYBMUJFWSA-N 1 0 385.447 1.836 20 30 GDEDRO C#CCCCCC(=O)N1CCC(CCNc2cc[nH+]cc2-c2nn[nH]n2)CC1 ZINC001573284309 946742511 /nfs/dbraw/zinc/74/25/11/946742511.db2.gz YQIPZBJZTQSHTO-UHFFFAOYSA-N 1 0 381.484 1.918 20 30 GDEDRO C#CCOCCC(=O)N1CCC(C)([NH2+]Cc2cccc(-c3nn[nH]n3)c2)CC1 ZINC001573286862 946822069 /nfs/dbraw/zinc/82/20/69/946822069.db2.gz JGQWHJPWWGWYJP-UHFFFAOYSA-N 1 0 382.468 1.377 20 30 GDEDRO C#Cc1ccc(C(=O)N2CCC[C@H]([NH2+]Cc3cccc(-c4nn[nH]n4)c3)C2)cn1 ZINC001573287507 946837922 /nfs/dbraw/zinc/83/79/22/946837922.db2.gz JAVDRRUKMFIHIY-IBGZPJMESA-N 1 0 387.447 1.637 20 30 GDEDRO C=C(Br)C[NH2+][C@H](CNC(=O)c1ccc(-c2nn[nH]n2)[nH]1)C1CC1 ZINC001573292588 946936410 /nfs/dbraw/zinc/93/64/10/946936410.db2.gz YJCJSXAXBLXTSF-GFCCVEGCSA-N 1 0 380.250 1.201 20 30 GDEDRO C=C(Br)C[NH2+]C1CC(N(C)C(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1 ZINC001573293033 946947426 /nfs/dbraw/zinc/94/74/26/946947426.db2.gz KFDKGCXLRJSKJF-UHFFFAOYSA-N 1 0 380.250 1.296 20 30 GDEDRO C=C(C)[C@@H](CC(=O)N1CC[C@H]([NH2+]Cc2ccc(-c3nn[nH]n3)cc2)C1)OCC ZINC001573293221 946951437 /nfs/dbraw/zinc/95/14/37/946951437.db2.gz PCUHCIGYPLIYSQ-ZWKOTPCHSA-N 1 0 384.484 1.929 20 30 GDEDRO C=C(C)C[NH2+]C[C@H]1CN(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C[C@H]1C(F)(F)F ZINC001573294257 946982048 /nfs/dbraw/zinc/98/20/48/946982048.db2.gz ZXRPSUJOIWXISO-NWDGAFQWSA-N 1 0 383.378 1.611 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)NCC[C@H](C)Nc1cc(C)[nH+]cc1-c1nn[nH]n1 ZINC001573294400 946988366 /nfs/dbraw/zinc/98/83/66/946988366.db2.gz FBOBIUMYLZKXCJ-JDFRZJQESA-N 1 0 385.472 1.280 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC([C@H]2CCN(c3cc[nH+]cc3-c3nn[nH]n3)C2)CC1 ZINC001573564148 946990013 /nfs/dbraw/zinc/99/00/13/946990013.db2.gz GRKVCSFELQIOQA-ZFWWWQNUSA-N 1 0 380.456 1.486 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC(C[N@H+](C)Cc2ccc(-c3nn[nH]n3)c(F)c2)CC1 ZINC001573565984 947018668 /nfs/dbraw/zinc/01/86/68/947018668.db2.gz YFLLBOPFYOXRRT-CYBMUJFWSA-N 1 0 385.447 1.836 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCCC[C@H]1C[N@H+](C)Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001573566594 947027867 /nfs/dbraw/zinc/02/78/67/947027867.db2.gz DIIYUYXRWFPAPE-ZFWWWQNUSA-N 1 0 385.447 1.978 20 30 GDEDRO C=C(Cl)C[N@@H+]1CC[C@@H]2[C@H](CCCN2C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001573295935 947030512 /nfs/dbraw/zinc/03/05/12/947030512.db2.gz XTJVKPWUFFPLEQ-IUODEOHRSA-N 1 0 375.864 1.874 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC[C@@]2(CC[N@H+](Cc3ccc(-c4nn[nH]n4)s3)C2)C1 ZINC001573566902 947033184 /nfs/dbraw/zinc/03/31/84/947033184.db2.gz HHYFSNMJGXYWFT-ACJLOTCBSA-N 1 0 385.497 1.902 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC2(C1)CC[NH+](Cc1ccc(-c3nn[nH]n3)s1)CC2 ZINC001573567579 947049348 /nfs/dbraw/zinc/04/93/48/947049348.db2.gz OXABEJFIOOHUAV-ZDUSSCGKSA-N 1 0 385.497 1.902 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC[C@]2(CC[N@H+](Cc3ccc(-c4nn[nH]n4)cc3)C2)C1 ZINC001573567634 947049917 /nfs/dbraw/zinc/04/99/17/947049917.db2.gz PPPPOCNUSFAAJJ-FOIQADDNSA-N 1 0 379.468 1.841 20 30 GDEDRO C=CC(C)(C)CC(=O)N(C)C[C@@H](O)C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1F ZINC001573304912 947145765 /nfs/dbraw/zinc/14/57/65/947145765.db2.gz JEEDENUOYPBZOX-HNNXBMFYSA-N 1 0 390.463 1.517 20 30 GDEDRO C[C@H](C#N)C(=O)NCC1(C)CC[NH+](Cc2cc(F)ccc2-c2nn[nH]n2)CC1 ZINC001573577595 947170122 /nfs/dbraw/zinc/17/01/22/947170122.db2.gz RJANTRZHRWVJSD-CYBMUJFWSA-N 1 0 385.447 1.884 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N1CCC([C@H](C)Nc2cc[nH+]cc2-c2nn[nH]n2)CC1 ZINC001573308991 947188420 /nfs/dbraw/zinc/18/84/20/947188420.db2.gz ATFFKRLDIBPNKW-ORAYPTAESA-N 1 0 385.472 1.050 20 30 GDEDRO C=C[C@](C)(O)CC(=O)NC1(C)CCN(c2cc(C)[nH+]cc2-c2nn[nH]n2)CC1 ZINC001573310161 947219316 /nfs/dbraw/zinc/21/93/16/947219316.db2.gz UIWDIHYTTNGCSJ-IBGZPJMESA-N 1 0 385.472 1.372 20 30 GDEDRO C=CCCCC(=O)N1CCCO[C@H](CNc2cc(C)[nH+]cc2-c2nn[nH]n2)C1 ZINC001573333935 947444564 /nfs/dbraw/zinc/44/45/64/947444564.db2.gz IHXJVEKVZQGYEF-OAHLLOKOSA-N 1 0 385.472 1.378 20 30 GDEDRO C=CCCOCC(=O)N1C[C@@H](C)[C@H]([NH2+]Cc2ccc(-c3nn[nH]n3)cc2F)C1 ZINC001573336670 947509625 /nfs/dbraw/zinc/50/96/25/947509625.db2.gz PSSGTHIFYXLNJB-CXAGYDPISA-N 1 0 388.447 1.535 20 30 GDEDRO C=CCOCC(=O)N1CCC[C@H](C[N@@H+](C)Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001573343311 947555743 /nfs/dbraw/zinc/55/57/43/947555743.db2.gz MTQKDGIXLSLJGP-QGZVFWFLSA-N 1 0 384.484 1.740 20 30 GDEDRO C=CCOCC(=O)N[C@H]1CCCC[C@@H]1C[NH2+]Cc1ccccc1-c1nn[nH]n1 ZINC001573343408 947557230 /nfs/dbraw/zinc/55/72/30/947557230.db2.gz OZICZIGWDYJUFQ-AEFFLSMTSA-N 1 0 384.484 1.834 20 30 GDEDRO C=CCOCC(=O)N1CCC(C[N@@H+](C)Cc2ccc(-c3nn[nH]n3)s2)CC1 ZINC001573343498 947560069 /nfs/dbraw/zinc/56/00/69/947560069.db2.gz QBCCDLMUQPKANP-UHFFFAOYSA-N 1 0 390.513 1.801 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)NCC1=CC[N@H+](Cc2ccccc2-c2nn[nH]n2)CC1 ZINC001573351293 947612311 /nfs/dbraw/zinc/61/23/11/947612311.db2.gz PMZNZEDGNSOOAM-MOPGFXCFSA-N 1 0 394.479 1.706 20 30 GDEDRO C[C@@H]1CCCN(C(=O)c2ccc(C#N)[nH]2)[C@H]1CNc1cc[nH+]cc1-c1nn[nH]n1 ZINC001576182706 950058286 /nfs/dbraw/zinc/05/82/86/950058286.db2.gz OZVOKQUPTBGXSF-PXAZEXFGSA-N 1 0 391.439 1.236 20 30 GDEDRO C[C@@H]1[C@@H]([NH2+]Cc2ccccc2C#N)CCN1C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001575910110 950413375 /nfs/dbraw/zinc/41/33/75/950413375.db2.gz JXAXBMXAGWEILO-WBMJQRKESA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@H](C[C@H](C)[NH2+]Cc1ccccc1-c1nn[nH]n1)NC(=O)c1ccc(C#N)[nH]1 ZINC001574527574 950894845 /nfs/dbraw/zinc/89/48/45/950894845.db2.gz DNGYDEVJNNQEHM-QWHCGFSZSA-N 1 0 378.440 1.753 20 30 GDEDRO C[C@@H](CNC(=O)c1ccc(C#N)[nH]1)[N@H+](C)Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001575017390 950991044 /nfs/dbraw/zinc/99/10/44/950991044.db2.gz DTKIMKAMEZHWBW-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H](C[NH2+]Cc1cc(F)ccc1C#N)N(C)C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001575079448 951692978 /nfs/dbraw/zinc/69/29/78/951692978.db2.gz FBZDZWSIIQUWNR-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H](CNC(=O)c1ccc(-c2nn[nH]n2)[nH]1)C[NH2+]Cc1ccc(C#N)c(F)c1 ZINC001575102023 951866398 /nfs/dbraw/zinc/86/63/98/951866398.db2.gz KQUDDWZTNQPDEM-NSHDSACASA-N 1 0 382.403 1.361 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)C(=O)Nc2ccc(Br)nc2C)CC1 ZINC000179779043 530750145 /nfs/dbraw/zinc/75/01/45/530750145.db2.gz RHTWVVRIHJBJED-UHFFFAOYSA-N 1 0 381.274 1.858 20 30 GDEDRO C[C@H](O)C[NH+]1CCC(CN(C)S(=O)(=O)c2ccc(C#N)cc2Cl)CC1 ZINC000183698615 530819539 /nfs/dbraw/zinc/81/95/39/530819539.db2.gz HVKNSECCDGKLTO-ZDUSSCGKSA-N 1 0 385.917 1.925 20 30 GDEDRO C[NH+]1CCN(CCC(C)(C)NS(=O)(=O)c2ccc(C#N)cc2Cl)CC1 ZINC000185433514 530841480 /nfs/dbraw/zinc/84/14/80/530841480.db2.gz NRSIQDXAMUYSGO-UHFFFAOYSA-N 1 0 384.933 1.906 20 30 GDEDRO C[NH+]=C(NC[C@@H](O)c1cc(Cl)cc(Cl)c1)NC[C@@H]1CN(C)CCO1 ZINC000261971760 531104361 /nfs/dbraw/zinc/10/43/61/531104361.db2.gz QHMZPSSNZLOQJW-HUUCEWRRSA-N 1 0 375.300 1.522 20 30 GDEDRO C[NH+]=C(NCc1coc(-c2cccs2)n1)N1CCS(=O)(=O)C(C)(C)C1 ZINC000261933717 531102773 /nfs/dbraw/zinc/10/27/73/531102773.db2.gz BXLHDKFKOHMHSJ-UHFFFAOYSA-N 1 0 382.511 1.988 20 30 GDEDRO C[NH+]=C(NCCNS(C)(=O)=O)N[C@H](C)c1ccccc1Br ZINC000262524468 531123220 /nfs/dbraw/zinc/12/32/20/531123220.db2.gz GABRLNGQZIGPKZ-SNVBAGLBSA-N 1 0 377.308 1.224 20 30 GDEDRO COc1ccc(CNC(=[NH2+])NCc2ccc(S(N)(=O)=O)s2)cc1OC ZINC000264125701 531169071 /nfs/dbraw/zinc/16/90/71/531169071.db2.gz SGKHWEGNRZETEX-UHFFFAOYSA-N 1 0 384.483 1.017 20 30 GDEDRO C[NH+]=C(NCc1ccco1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1 ZINC000264842454 531202322 /nfs/dbraw/zinc/20/23/22/531202322.db2.gz MMNSJOAQUQVXTN-UHFFFAOYSA-N 1 0 382.408 1.506 20 30 GDEDRO C[NH+]1CCN(CCNS(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)CC1 ZINC000276732125 531225416 /nfs/dbraw/zinc/22/54/16/531225416.db2.gz QTVFREYNNKLWMB-UHFFFAOYSA-N 1 0 376.404 1.103 20 30 GDEDRO CO[C@H]1CCN(S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)[C@H](C[NH3+])C1 ZINC000440851166 531348302 /nfs/dbraw/zinc/34/83/02/531348302.db2.gz UTRAIAOFICHCRR-RYUDHWBXSA-N 1 0 377.388 1.704 20 30 GDEDRO C[C@H](CNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1)[N@H+](C)C1CC1 ZINC000293380143 531418268 /nfs/dbraw/zinc/41/82/68/531418268.db2.gz LDPSWVFVKWZSDJ-SNVBAGLBSA-N 1 0 379.258 1.858 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2CC[C@H]([NH+]3CC=CC3)C2)ccc1Br ZINC000293551018 531428045 /nfs/dbraw/zinc/42/80/45/531428045.db2.gz YVRYYLBDQYVBBY-AWEZNQCLSA-N 1 0 389.253 1.732 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)Cc1ccc(S(=O)(=O)N2CCCC2)s1 ZINC000294038300 531459244 /nfs/dbraw/zinc/45/92/44/531459244.db2.gz SDWZTJFCQAARFW-UHFFFAOYSA-N 1 0 383.539 1.146 20 30 GDEDRO COCC[N@H+](C)CCCNC(=O)COc1ccc(C#N)c(Br)c1 ZINC000449561607 531471257 /nfs/dbraw/zinc/47/12/57/531471257.db2.gz DKKAHAYTGXUEOX-UHFFFAOYSA-N 1 0 384.274 1.784 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)NCC[C@@H]2CCC[NH2+]C2)cc1Br ZINC000415409667 531484412 /nfs/dbraw/zinc/48/44/12/531484412.db2.gz JAINYDGYKDTDTF-NSHDSACASA-N 1 0 379.258 1.765 20 30 GDEDRO C[C@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)C(=O)Nc1ccc(Br)c(C#N)c1 ZINC000294741216 531494227 /nfs/dbraw/zinc/49/42/27/531494227.db2.gz LIVRQUXDSJUFHF-SMDDNHRTSA-N 1 0 391.269 1.954 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N[C@@H]2CC[C@H]3C[NH2+]C[C@@H]3C2)cc1Br ZINC000415868535 531546515 /nfs/dbraw/zinc/54/65/15/531546515.db2.gz CKZJQJFDXCCPND-RWMBFGLXSA-N 1 0 391.269 1.764 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)NCCC[C@H]2CCC[NH2+]2)ccc1Br ZINC000415798553 531533465 /nfs/dbraw/zinc/53/34/65/531533465.db2.gz AYTOMRFKYXTSBC-GFCCVEGCSA-N 1 0 379.258 1.908 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)NC[C@H]2CCC[C@@H]([NH3+])C2)ccc1Br ZINC000415806222 531533723 /nfs/dbraw/zinc/53/37/23/531533723.db2.gz JTFXWNPZEJCMJH-CMPLNLGQSA-N 1 0 379.258 1.893 20 30 GDEDRO N#Cc1cnn2c1NC[C@H](C[NH2+]CC(=O)Nc1cccc(Br)c1)C2 ZINC000584781413 531629499 /nfs/dbraw/zinc/62/94/99/531629499.db2.gz NHJKBBNVTFEIFN-NSHDSACASA-N 1 0 389.257 1.787 20 30 GDEDRO CCN1CC[C@H]2OCCN(S(=O)(=O)c3ccc(CC#N)cc3Cl)[C@H]2C1 ZINC000590757979 531698409 /nfs/dbraw/zinc/69/84/09/531698409.db2.gz MKBUZMXSLFPIJK-JKSUJKDBSA-N 1 0 383.901 1.890 20 30 GDEDRO C[NH+]1CCN(CCCNC(=O)Cc2ccc(Br)cc2C#N)CC1 ZINC000593390395 531832272 /nfs/dbraw/zinc/83/22/72/531832272.db2.gz CFQQORAISMTAHM-UHFFFAOYSA-N 1 0 379.302 1.617 20 30 GDEDRO C[C@@H](CNC(=O)C(=O)Nc1cccc(C#N)c1Br)[N@H+](C)C1CC1 ZINC000419691246 531955633 /nfs/dbraw/zinc/95/56/33/531955633.db2.gz FHYGLSVHEFAZSJ-JTQLQIEISA-N 1 0 379.258 1.858 20 30 GDEDRO C[NH+](C)CC[C@@](C)(O)CNC(=O)COc1cccc(Br)c1C#N ZINC000419994869 531993901 /nfs/dbraw/zinc/99/39/01/531993901.db2.gz JQUWEFQLVVSMED-MRXNPFEDSA-N 1 0 384.274 1.518 20 30 GDEDRO C[NH2+]CCCc1[nH]nc(NC(=O)c2cncc(Br)c2C)c1C#N ZINC000598652603 531990798 /nfs/dbraw/zinc/99/07/98/531990798.db2.gz NLMWMSJCZZFKKX-UHFFFAOYSA-N 1 0 377.246 2.152 20 30 GDEDRO N#CC1(C[C@@H](O)C[NH2+]CCNS(=O)(=O)c2ccc(Cl)cc2F)CC1 ZINC000600733688 532053378 /nfs/dbraw/zinc/05/33/78/532053378.db2.gz AYBBXNKAPWJJNS-GFCCVEGCSA-N 1 0 375.853 1.402 20 30 GDEDRO N#CC1(C[C@H](O)C[NH2+]CCNS(=O)(=O)c2cccc(Cl)c2Cl)CC1 ZINC000600742443 532053615 /nfs/dbraw/zinc/05/36/15/532053615.db2.gz WDWDMLKSXAMKHI-NSHDSACASA-N 1 0 392.308 1.916 20 30 GDEDRO C[NH+](C)[C@]1(CNC(=O)c2cccc(N3CCCS3(=O)=O)c2)CCSC1 ZINC000330045264 532113278 /nfs/dbraw/zinc/11/32/78/532113278.db2.gz IBBOZTHWSJNCSB-KRWDZBQOSA-N 1 0 383.539 1.968 20 30 GDEDRO N#Cc1c(NC(=O)CC[N@H+]2CC[C@H](S(N)(=O)=O)C2)sc2c1CCCC2 ZINC000331510221 532147261 /nfs/dbraw/zinc/14/72/61/532147261.db2.gz FHYSKUMWXCHQRY-NSHDSACASA-N 1 0 382.511 1.190 20 30 GDEDRO C[C@](CO)([NH2+]CC(=O)N(CCC#N)CCC#N)c1ccc(Br)cc1 ZINC000286556995 532158924 /nfs/dbraw/zinc/15/89/24/532158924.db2.gz OWIWYPRKBVLLFL-QGZVFWFLSA-N 1 0 393.285 1.902 20 30 GDEDRO N#Cc1c(Br)cccc1S(=O)(=O)N1CCCN(CCO)CC1 ZINC000287640887 532230020 /nfs/dbraw/zinc/23/00/20/532230020.db2.gz BWPVRGOAEZPDAC-UHFFFAOYSA-N 1 0 388.287 1.009 20 30 GDEDRO Cn1ncc(Cl)c1S(=O)(=O)N(CC[NH+](C)C)Cc1ccc(C#N)cc1 ZINC000429853933 532236730 /nfs/dbraw/zinc/23/67/30/532236730.db2.gz UTLQEKDZJPYVQP-UHFFFAOYSA-N 1 0 381.889 1.698 20 30 GDEDRO CC[C@@H](C#N)Oc1cccc(C[NH2+]C[C@H]2CNc3c(-c4nn[nH]n4)cnn3C2)c1 ZINC000736308451 598876958 /nfs/dbraw/zinc/87/69/58/598876958.db2.gz DMMLPTHXXYJNEC-GJZGRUSLSA-N 1 0 393.455 1.576 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)N2CCC(Oc3cccc(-c4nn[nH]n4)c3)CC2)CC1 ZINC000735374642 598237413 /nfs/dbraw/zinc/23/74/13/598237413.db2.gz KYMANXNVFNPYCM-UHFFFAOYSA-N 1 0 394.479 1.582 20 30 GDEDRO C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)CCN1CC[NH+](CC)CC1 ZINC000735418205 598286240 /nfs/dbraw/zinc/28/62/40/598286240.db2.gz DDHLKBSIBLZDAN-UHFFFAOYSA-N 1 0 383.500 1.409 20 30 GDEDRO C=C(C)C[NH+]1CCC(NC(=O)[C@H]2CCCN2c2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000735398426 598361002 /nfs/dbraw/zinc/36/10/02/598361002.db2.gz GXVPCCILIQHGQY-LJQANCHMSA-N 1 0 395.511 1.992 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)[C@H]2CCCN2c2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000735426384 598361737 /nfs/dbraw/zinc/36/17/37/598361737.db2.gz QHJGNQXRYNSPAN-GOSISDBHSA-N 1 0 381.484 1.602 20 30 GDEDRO CC(C)[C@@H](C#N)N1CCN(C(=O)C[NH2+][C@@H](C)c2cccc(-c3nn[nH]n3)c2)CC1 ZINC000824556161 608487153 /nfs/dbraw/zinc/48/71/53/608487153.db2.gz ZZEPYDYCZBBCQW-MAUKXSAKSA-N 1 0 396.499 1.210 20 30 GDEDRO C[NH+](C)CCCN(C(=O)c1ccc(Cl)c(C#N)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000539785219 650340543 /nfs/dbraw/zinc/34/05/43/650340543.db2.gz ZYRMEJSXFPHVRC-OAHLLOKOSA-N 1 0 383.901 1.793 20 30 GDEDRO C[N@@H+]1CCC[C@@H](CNC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C1 ZINC000548815073 650564553 /nfs/dbraw/zinc/56/45/53/650564553.db2.gz RVNLYGWZVRJLLU-NSHDSACASA-N 1 0 379.258 1.717 20 30 GDEDRO CCS(=O)(=O)c1ccc(C[NH2+]C[C@H](O)COc2ccc(C#N)cc2)s1 ZINC000564204238 650751907 /nfs/dbraw/zinc/75/19/07/650751907.db2.gz OQJAQJBCJHPEMF-AWEZNQCLSA-N 1 0 380.491 1.943 20 30 GDEDRO C[NH+](C)CC(C)(C)CNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1 ZINC000564740245 650766488 /nfs/dbraw/zinc/76/64/88/650766488.db2.gz DBDNMDPURSRENO-UHFFFAOYSA-N 1 0 381.274 1.963 20 30 GDEDRO CC[NH+]=C(NCCNS(=O)(=O)c1cccs1)N1CC[C@@]2(CCOC2)C1 ZINC000157999695 644833148 /nfs/dbraw/zinc/83/31/48/644833148.db2.gz GAKAGLHFTYUDHS-MRXNPFEDSA-N 1 0 386.543 1.104 20 30 GDEDRO C[C@H](NC(=[NH2+])NCC1CN(S(C)(=O)=O)C1)c1ccc(Cl)cc1Cl ZINC000186885648 644996639 /nfs/dbraw/zinc/99/66/39/644996639.db2.gz LQGIPWFZXIIXIN-VIFPVBQESA-N 1 0 379.313 1.850 20 30 GDEDRO C[NH+]=C(NCc1ccc(Cl)s1)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 ZINC000261799408 645117407 /nfs/dbraw/zinc/11/74/07/645117407.db2.gz RHPXIZPVBYXGRS-MRXNPFEDSA-N 1 0 383.905 1.787 20 30 GDEDRO CC[C@@H]1CN(C(NCCNS(=O)(=O)c2ccc(C)cc2)=[NH+]C)CCS1 ZINC000261811378 645117572 /nfs/dbraw/zinc/11/75/72/645117572.db2.gz HSNSZKIUBZZWRK-OAHLLOKOSA-N 1 0 384.571 1.676 20 30 GDEDRO C[NH+]=C(NCc1nccn1CC(F)(F)F)N1CCS(=O)(=O)C(C)(C)C1 ZINC000261952140 645119831 /nfs/dbraw/zinc/11/98/31/645119831.db2.gz HSSFVBBUBWENAI-UHFFFAOYSA-N 1 0 381.424 1.030 20 30 GDEDRO CC[C@@H]1CN(C(NC[C@@H]2CCS(=O)(=O)C2)=[NH+]C[C@@H]2CCOC2)CCS1 ZINC000262396943 645129806 /nfs/dbraw/zinc/12/98/06/645129806.db2.gz NCCMKBFTUAACCG-HRCADAONSA-N 1 0 389.587 1.231 20 30 GDEDRO N#Cc1ccc(OCC(=O)NC[C@H]2CCC[N@H+]2CCCO)cc1Br ZINC000452345936 647321760 /nfs/dbraw/zinc/32/17/60/647321760.db2.gz STUXNMRZSXUBGL-CQSZACIVSA-N 1 0 396.285 1.663 20 30 GDEDRO C[C@@H]1C[C@H](NC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CC[N@@H+]1C ZINC000499037205 648074037 /nfs/dbraw/zinc/07/40/37/648074037.db2.gz QJCGMWTWQKGTJC-ZWNOBZJWSA-N 1 0 379.258 1.858 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2CC[C@H]3CC[NH2+][C@@H]3C2)ccc1Br ZINC000591305191 652161167 /nfs/dbraw/zinc/16/11/67/652161167.db2.gz XWMNGJOIDIJOLB-QMTHXVAHSA-N 1 0 377.242 1.470 20 30 GDEDRO N#Cc1cc(Br)ccc1CC(=O)NC[C@H]1CCC[N@H+]1CCCO ZINC000593731406 652244819 /nfs/dbraw/zinc/24/48/19/652244819.db2.gz VWKUJBGRTFTWSW-MRXNPFEDSA-N 1 0 380.286 1.826 20 30 GDEDRO C[NH+](C)[C@H]1C[C@@H](CNC(=O)C(=O)Nc2cccc(C#N)c2Br)C1 ZINC000594318221 652278529 /nfs/dbraw/zinc/27/85/29/652278529.db2.gz MMYQJKLGLUGTMJ-KLPPZKSPSA-N 1 0 379.258 1.716 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2CCCCC[C@H]([NH3+])C2)cc1Br ZINC000601570759 652594694 /nfs/dbraw/zinc/59/46/94/652594694.db2.gz IYNHNICKZIXIFV-LBPRGKRZSA-N 1 0 379.258 1.989 20 30 GDEDRO N#Cc1cc(N2CCC(O)(C[NH+]3CCOCC3)CC2)ncc1Br ZINC000603332247 652700226 /nfs/dbraw/zinc/70/02/26/652700226.db2.gz AKZKPGSGYVJCKG-UHFFFAOYSA-N 1 0 381.274 1.379 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)C(=O)Nc2cnc(Br)cc2C)CC1 ZINC000774276038 654621565 /nfs/dbraw/zinc/62/15/65/654621565.db2.gz LVVIKBNALVYATR-UHFFFAOYSA-N 1 0 381.274 1.858 20 30 GDEDRO C[NH+](C)CCCNC(=S)NN=Cc1cn(-c2ccc(F)c(Cl)c2)nn1 ZINC000782902334 654848269 /nfs/dbraw/zinc/84/82/69/654848269.db2.gz APHAZTABGXSKFN-UHFFFAOYSA-N 1 0 383.884 1.810 20 30 GDEDRO C=C(C[NH+](C)C)C(=O)NC[C@H](Oc1ccc(Br)cc1)C(=O)OC ZINC000803764637 654983560 /nfs/dbraw/zinc/98/35/60/654983560.db2.gz KQDGANUJHRZNBS-AWEZNQCLSA-N 1 0 385.258 1.604 20 30 GDEDRO C[C@H](Cn1cc(Br)ccc1=O)[NH2+]CCNC(=O)C1N=CC=CC1=O ZINC000788648545 655001225 /nfs/dbraw/zinc/00/12/25/655001225.db2.gz YXXASDGJBRZBPU-GTVMRRANSA-N 1 0 395.257 1.115 20 30 GDEDRO C#CCC[NH+]1CCC(NC(=O)c2cncc(I)c2)CC1 ZINC000757016872 655033029 /nfs/dbraw/zinc/03/30/29/655033029.db2.gz DYZWBWLMXZJXBI-UHFFFAOYSA-N 1 0 383.233 1.904 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)[C@@H]1CC(=O)N(c2cccc(Br)c2)C1 ZINC000834515889 655071440 /nfs/dbraw/zinc/07/14/40/655071440.db2.gz DCVGPXJLQFDCQC-GYSYKLTISA-N 1 0 377.242 1.030 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)C(=O)Nc1c(C)ccc(F)c1Br ZINC000835365449 655099493 /nfs/dbraw/zinc/09/94/93/655099493.db2.gz HSRJDJBUZCCCTO-UHFFFAOYSA-N 1 0 384.249 1.906 20 30 GDEDRO Cc1ccc(NC(=O)C(=O)N(CCC#N)CCC[NH+](C)C)nc1Br ZINC000793038189 655108151 /nfs/dbraw/zinc/10/81/51/655108151.db2.gz BRODKJKRQDUBLO-UHFFFAOYSA-N 1 0 396.289 1.785 20 30 GDEDRO C#CC[N@@H+](C)CCCNC(=O)NCc1ccc(C(=O)OC)cc1Br ZINC000836490242 655145596 /nfs/dbraw/zinc/14/55/96/655145596.db2.gz OZBRZLLMFPOLGP-UHFFFAOYSA-N 1 0 396.285 1.990 20 30 GDEDRO C#CC[N@@H+](C)CCCNS(=O)(=O)c1cc(Br)c(C)cc1OC ZINC000815083031 655286081 /nfs/dbraw/zinc/28/60/81/655286081.db2.gz LXSZVNCWEIECRT-UHFFFAOYSA-N 1 0 389.315 2.000 20 30 GDEDRO C#CCNC(=O)CC[NH+]1CCN(Cc2cc(Br)ccc2F)CC1 ZINC000815108537 655287664 /nfs/dbraw/zinc/28/76/64/655287664.db2.gz ZJPSEPQSYMUUDF-UHFFFAOYSA-N 1 0 382.277 1.845 20 30 GDEDRO COc1cc(I)ccc1NC(=O)N[C@H]1C[NH2+]C[C@@H]1C#N ZINC000841253326 655317421 /nfs/dbraw/zinc/31/74/21/655317421.db2.gz GTUKOFKYCNSOEK-KWQFWETISA-N 1 0 386.193 1.533 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)[C@H]1CSCN1C(=O)c1ccc(Cl)cc1 ZINC000818584407 655376783 /nfs/dbraw/zinc/37/67/83/655376783.db2.gz LZZUHSUSBKUXPK-MRXNPFEDSA-N 1 0 379.913 1.926 20 30 GDEDRO C=CCN1C(=S)N=NC1c1sc(NC(=O)C2=NO[C@@H](C[NH3+])C2)nc1C ZINC000852808970 655623192 /nfs/dbraw/zinc/62/31/92/655623192.db2.gz OZTUMQMNGVLVIC-MRVPVSSYSA-N 1 0 379.471 1.227 20 30 GDEDRO N#Cc1ncc(Br)cc1N1CCN(C(=O)C[NH+]2CCCC2)CC1 ZINC000853267950 655637554 /nfs/dbraw/zinc/63/75/54/655637554.db2.gz ISGLYEUTLDCKGK-UHFFFAOYSA-N 1 0 378.274 1.460 20 30 GDEDRO C#CC[N@H+](C)CCCNS(=O)(=O)c1cccc(NC(=O)C(F)(F)F)c1 ZINC000859172843 655767388 /nfs/dbraw/zinc/76/73/88/655767388.db2.gz PSURVIWQSNSMDH-UHFFFAOYSA-N 1 0 377.388 1.421 20 30 GDEDRO C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1(O)CC[NH+](C)CC1 ZINC000866222721 655936433 /nfs/dbraw/zinc/93/64/33/655936433.db2.gz RTHPJPOUWHTDQX-ZDUSSCGKSA-N 1 0 375.897 1.595 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)NC[C@@H]2CC[N@@H+](C(C)C)C2)s1 ZINC000874243907 656455108 /nfs/dbraw/zinc/45/51/08/656455108.db2.gz XVOLALBWKLBBLB-AWEZNQCLSA-N 1 0 385.555 1.601 20 30 GDEDRO N#Cc1ccc(Br)c(C[NH2+]C2CCC3(CC2)NC(=O)NC3=O)c1 ZINC000922126144 656458824 /nfs/dbraw/zinc/45/88/24/656458824.db2.gz QTRVECRKAMZOAA-UHFFFAOYSA-N 1 0 377.242 1.931 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)NCc2cc(Br)cnc2OC)CC1 ZINC000923413862 656551421 /nfs/dbraw/zinc/55/14/21/656551421.db2.gz IPNRTBOMNWXDBP-UHFFFAOYSA-N 1 0 381.274 1.750 20 30 GDEDRO C=C(Cl)C[C@@H]([NH3+])C(=O)NCCc1ccc(S(=O)(=O)N(CC)CC)s1 ZINC000876647271 656621678 /nfs/dbraw/zinc/62/16/78/656621678.db2.gz BLAPIGBFABUDGB-CYBMUJFWSA-N 1 0 393.962 1.907 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)[C@H]1CCC(=O)N1Cc1ccc(Br)cc1 ZINC000876803574 656632587 /nfs/dbraw/zinc/63/25/87/656632587.db2.gz XCMBWSXNHDMZON-BPLDGKMQSA-N 1 0 391.269 1.168 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCC[C@@H](C)[C@H]2CC[NH3+])s1 ZINC000876949209 656642025 /nfs/dbraw/zinc/64/20/25/656642025.db2.gz OTDUOXVTHNCOKC-UKRRQHHQSA-N 1 0 385.555 1.731 20 30 GDEDRO N#Cc1nc(NC(=O)NC[C@H]2C[N@@H+]3CCC[C@@H]3CO2)ccc1Br ZINC000883084311 657268040 /nfs/dbraw/zinc/26/80/40/657268040.db2.gz NXCZPKSSSXCHLW-MNOVXSKESA-N 1 0 380.246 1.700 20 30 GDEDRO CCC1([NH3+])CCN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CC1 ZINC000883627239 657302342 /nfs/dbraw/zinc/30/23/42/657302342.db2.gz VPKASWFWOMWQAB-UHFFFAOYSA-N 1 0 379.258 1.989 20 30 GDEDRO COc1ncc(Br)cc1CNC(=O)C1CC2(C1)C[NH2+]C[C@H]2C#N ZINC000884433821 657356487 /nfs/dbraw/zinc/35/64/87/657356487.db2.gz TVTBBPJHTFSEFY-BWBHSNQOSA-N 1 0 379.258 1.608 20 30 GDEDRO C#CCN(C(=O)c1ccc(Cl)c(NS(C)(=O)=O)c1)C1CC[NH+](C)CC1 ZINC000886582057 657676799 /nfs/dbraw/zinc/67/67/99/657676799.db2.gz DZRQUCRCMNICIW-UHFFFAOYSA-N 1 0 383.901 1.881 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)NCC[N@H+]2CCC(C)(C)C2)s1 ZINC000890066190 658078154 /nfs/dbraw/zinc/07/81/54/658078154.db2.gz OCKYYXPMGVZXOM-UHFFFAOYSA-N 1 0 385.555 1.603 20 30 GDEDRO N#Cc1cc(S(=O)(=O)N(CC[NH3+])CC(F)(F)F)ccc1Br ZINC000903515310 659323675 /nfs/dbraw/zinc/32/36/75/659323675.db2.gz MFECNDFTCLNRMJ-UHFFFAOYSA-N 1 0 386.193 1.832 20 30 GDEDRO CCO[C@@H](CNS(=O)(=O)c1ccc(Br)c(C#N)c1)C[NH+](C)C ZINC000907429562 659750990 /nfs/dbraw/zinc/75/09/90/659750990.db2.gz UPGVKZOSEQMBPO-LBPRGKRZSA-N 1 0 390.303 1.566 20 30 GDEDRO C=CCN(Cc1ccc(Cl)s1)C(=O)C[C@@H]1CS(=O)(=O)[C@@H]2C[NH2+]C[C@H]12 ZINC000912068569 660026442 /nfs/dbraw/zinc/02/64/42/660026442.db2.gz SLVVQBQEZGPMGJ-MRVWCRGKSA-N 1 0 388.942 1.939 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)CCNS(=O)(=O)c1c(Cl)cccc1Cl ZINC000913515344 660084772 /nfs/dbraw/zinc/08/47/72/660084772.db2.gz SXAIIVZZEBBSTI-UHFFFAOYSA-N 1 0 392.308 1.343 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(Br)cc1 ZINC000913517597 660084958 /nfs/dbraw/zinc/08/49/58/660084958.db2.gz IECJAHUCLCOFBY-INIZCTEOSA-N 1 0 392.297 1.735 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)[C@@H]1CCC(=O)N1Cc1ccc(Br)cc1 ZINC000913521580 660085226 /nfs/dbraw/zinc/08/52/26/660085226.db2.gz FKVMPYHWTIMPDC-INIZCTEOSA-N 1 0 392.297 1.621 20 30 GDEDRO COCCCNC(=S)NN=Cc1c(Cl)cccc1N1CC[NH+](C)CC1 ZINC000915945735 660181897 /nfs/dbraw/zinc/18/18/97/660181897.db2.gz UZWIMDKZXYKEBO-UHFFFAOYSA-N 1 0 383.949 1.926 20 30 GDEDRO CCc1nc(C#N)c(C#N)nc1N1CC[C@]2(C1)C[N@H+](CC1CC1)C[C@@H]2COC ZINC001164816599 720194301 /nfs/dbraw/zinc/19/43/01/720194301.db2.gz LTOXPDGBPJUDOF-IIBYNOLFSA-N 1 0 380.496 1.967 20 30 GDEDRO N#Cc1cc2c(nc1N1CC[N@@H+]3C[C@H](Oc4cncnc4)C[C@H]3C1)CCCC2 ZINC001164740385 720759479 /nfs/dbraw/zinc/75/94/79/720759479.db2.gz KLHKOQFNXYQSMN-ZWKOTPCHSA-N 1 0 376.464 1.964 20 30 GDEDRO Cc1cnc(N2CC[C@@H]3[C@@H](C[C@@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)c(C#N)n1 ZINC001164750402 720842809 /nfs/dbraw/zinc/84/28/09/720842809.db2.gz XKDDGKJXLFIXLL-JENIJYKNSA-N 1 0 378.484 1.628 20 30 GDEDRO N#Cc1ncc(N2CC[C@@H]3[C@H](C[C@@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)nc1C#N ZINC001164745838 720850287 /nfs/dbraw/zinc/85/02/87/720850287.db2.gz NRIRSHWNDOQCDD-JTDSTZFVSA-N 1 0 389.467 1.191 20 30 GDEDRO COC(=O)c1cc(C#N)cnc1N1CCCC12CC[NH+](CC(=O)N(C)C)CC2 ZINC001165012903 721748546 /nfs/dbraw/zinc/74/85/46/721748546.db2.gz RECAJAZXGCRLSM-UHFFFAOYSA-N 1 0 385.468 1.263 20 30 GDEDRO C[NH+](C)CCOCc1ncn2c1CN(c1nc(Cl)cnc1C#N)CCC2 ZINC001164999954 722251733 /nfs/dbraw/zinc/25/17/33/722251733.db2.gz JZLDUDMGEWQGME-UHFFFAOYSA-N 1 0 375.864 1.687 20 30 GDEDRO C=CCN(CC=C)[C@H](C[NH2+]C[C@H]1CNc2c(-c3nn[nH]n3)cnn2C1)C(C)C ZINC000819740167 945277418 /nfs/dbraw/zinc/27/74/18/945277418.db2.gz RTQZNDKCTOAERQ-DOTOQJQBSA-N 1 0 385.520 1.393 20 30 GDEDRO C[C@@H](NC(=O)c1c[nH]c(C#N)c1)[C@H]1CCCN(c2cc[nH+]cc2-c2nn[nH]n2)C1 ZINC001571302768 946313837 /nfs/dbraw/zinc/31/38/37/946313837.db2.gz BQMQQIDFKFFTBL-OLZOCXBDSA-N 1 0 391.439 1.496 20 30 GDEDRO C#CCO[C@H](C)C(=O)N(C)[C@@H]1CC[N@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)C1 ZINC001573285715 946785540 /nfs/dbraw/zinc/78/55/40/946785540.db2.gz LTQLJSGNGLXKPF-UKRRQHHQSA-N 1 0 386.431 1.077 20 30 GDEDRO C#CCOCCC(=O)N[C@@H]1CCC[N@H+](Cc2cccc(-c3nn[nH]n3)c2)CC1 ZINC001573286692 946816479 /nfs/dbraw/zinc/81/64/79/946816479.db2.gz HPVDXFSJWHXUHT-GOSISDBHSA-N 1 0 382.468 1.377 20 30 GDEDRO 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IBEDRVZHBNXTRS-UHFFFAOYSA-N 1 0 382.511 1.182 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)NCCNS(=O)(=O)c2ccc(C)s2)CC1 ZINC000178954543 530732296 /nfs/dbraw/zinc/73/22/96/530732296.db2.gz BCZSMHXRULUKCP-UHFFFAOYSA-N 1 0 386.543 1.284 20 30 GDEDRO CC(C)[C@@H](CNS(=O)(=O)c1ccc(Cl)c(C#N)c1)N1CC[NH+](C)CC1 ZINC000071972389 530804855 /nfs/dbraw/zinc/80/48/55/530804855.db2.gz QWAULSLMRIKYPH-QGZVFWFLSA-N 1 0 384.933 1.762 20 30 GDEDRO CC[NH+]1CCN([C@H]2CCN(S(=O)(=O)c3ccc(Cl)c(C#N)c3)C2)CC1 ZINC000106894186 530850713 /nfs/dbraw/zinc/85/07/13/530850713.db2.gz BWBJXWCOZDGKQR-HNNXBMFYSA-N 1 0 382.917 1.612 20 30 GDEDRO C=C(C)C[NH+]1CCC(NC(=O)CSc2nnnn2CC(F)(F)F)CC1 ZINC000106035159 530846001 /nfs/dbraw/zinc/84/60/01/530846001.db2.gz XKMWZOADBUZRTH-UHFFFAOYSA-N 1 0 378.424 1.484 20 30 GDEDRO C=C(C)C[NH+]1CCC(NC(=O)c2nc3ncc(Br)cn3n2)CC1 ZINC000106034255 530846101 /nfs/dbraw/zinc/84/61/01/530846101.db2.gz PBIKDIZUYUQLLE-UHFFFAOYSA-N 1 0 379.262 1.657 20 30 GDEDRO 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ZINC000415408284 531483390 /nfs/dbraw/zinc/48/33/90/531483390.db2.gz GWCDGJQVRQYBHF-NSHDSACASA-N 1 0 379.258 1.765 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N[C@H](C[NH3+])C2CCCC2)cc1Br ZINC000415822013 531538202 /nfs/dbraw/zinc/53/82/02/531538202.db2.gz JTEPHCLWKOQMMN-CQSZACIVSA-N 1 0 379.258 1.893 20 30 GDEDRO C[C@@H](CO)[N@@H+]1CCCN(C(=O)COc2cccc(Br)c2C#N)CC1 ZINC000451080278 531542175 /nfs/dbraw/zinc/54/21/75/531542175.db2.gz BNJQPYZEYIWBCK-ZDUSSCGKSA-N 1 0 396.285 1.615 20 30 GDEDRO C[C@@H]1CCN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C[C@@H]1C[NH3+] ZINC000415854698 531543385 /nfs/dbraw/zinc/54/33/85/531543385.db2.gz XBTHRBVLLLSPDK-PWSUYJOCSA-N 1 0 379.258 1.703 20 30 GDEDRO Cc1ncsc1C[N@@H+](C)C[C@@H]1CCN(S(=O)(=O)N(C)[C@H](C)CC#N)C1 ZINC000282223306 531723228 /nfs/dbraw/zinc/72/32/28/531723228.db2.gz AYBSEJXCLQACCP-HIFRSBDPSA-N 1 0 385.559 1.684 20 30 GDEDRO CC[NH+]1CCN(CC(C)(C)NS(=O)(=O)c2cccc(Cl)c2C#N)CC1 ZINC000452050983 531759029 /nfs/dbraw/zinc/75/90/29/531759029.db2.gz 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C=CCNS(=O)(=O)c1cccc(C(=O)N2C[C@@H](SC)[C@H]([NH+](C)C)C2)c1 ZINC000270449590 531871636 /nfs/dbraw/zinc/87/16/36/531871636.db2.gz JCLXULLOFVGCQB-HZPDHXFCSA-N 1 0 383.539 1.269 20 30 GDEDRO N#C[C@H](c1ccc(Br)cc1)N1CC[NH+](C[C@@H]2CNC(=O)C2)CC1 ZINC000595407311 531881655 /nfs/dbraw/zinc/88/16/55/531881655.db2.gz LXEWCOQEPQXABE-XJKSGUPXSA-N 1 0 377.286 1.767 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)NC[C@H]1CCC[NH2+]1 ZINC000419886814 531982281 /nfs/dbraw/zinc/98/22/81/531982281.db2.gz CVFPRZMYLXWTTG-CQSZACIVSA-N 1 0 398.276 1.971 20 30 GDEDRO N#Cc1ncccc1S(=O)(=O)NCC1([NH+]2CCSCC2)CCCCC1 ZINC000580388930 532072240 /nfs/dbraw/zinc/07/22/40/532072240.db2.gz JVIDFIUBHWLPLT-UHFFFAOYSA-N 1 0 380.539 1.983 20 30 GDEDRO O=C(NCC1CC[NH+](Cc2cccs2)CC1)N1CCCS(=O)(=O)CC1 ZINC000329024406 532095299 /nfs/dbraw/zinc/09/52/99/532095299.db2.gz UVKXIVXUURBDID-UHFFFAOYSA-N 1 0 385.555 1.995 20 30 GDEDRO CCN(C1CCN(C(=O)NC[C@@]2([NH+](C)C)CCSC2)CC1)S(C)(=O)=O ZINC000330033331 532112306 /nfs/dbraw/zinc/11/23/06/532112306.db2.gz ADYDKSXJZMSPEJ-INIZCTEOSA-N 1 0 392.591 1.084 20 30 GDEDRO C[NH+](C)[C@@]1(CNC(=O)N2CCn3c(nnc3C(F)(F)F)C2)CCSC1 ZINC000330043351 532113114 /nfs/dbraw/zinc/11/31/14/532113114.db2.gz AFUKJQUIZMHRKZ-CYBMUJFWSA-N 1 0 378.424 1.464 20 30 GDEDRO C=CCN(Cc1ccc(Cl)s1)C(=O)C(=O)N[C@H]1CC[N@@H+](CCOC)C1 ZINC000286719478 532171211 /nfs/dbraw/zinc/17/12/11/532171211.db2.gz UZJLLEJOAHEHKJ-ZDUSSCGKSA-N 1 0 385.917 1.753 20 30 GDEDRO C[N@@H+]1CC[C@H]2CCN(C(=O)C(=O)Nc3ccc(C#N)c(Br)c3)[C@@H]2C1 ZINC000288254214 532276635 /nfs/dbraw/zinc/27/66/35/532276635.db2.gz WMSFADYEYZFLHP-XHDPSFHLSA-N 1 0 391.269 1.812 20 30 GDEDRO C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)NC[C@H]1C[N@@H+]2CCC[C@H]2CO1 ZINC000735421026 598269852 /nfs/dbraw/zinc/26/98/52/598269852.db2.gz WVQPPAUQFBTWSW-ROUUACIJSA-N 1 0 397.483 1.428 20 30 GDEDRO C=CC1CC[NH+](CN2CC(=O)N(Cc3ccccc3-c3nn[nH]n3)C2=O)CC1 ZINC000735410330 598698339 /nfs/dbraw/zinc/69/83/39/598698339.db2.gz ZKEBYDMZVUVTBW-UHFFFAOYSA-N 1 0 381.440 1.486 20 30 GDEDRO C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)NC[C@@H]1CCC[N@H+]1CCOC ZINC000735418122 598731999 /nfs/dbraw/zinc/73/19/99/598731999.db2.gz BDHDKXNVIBPBNE-SFHVURJKSA-N 1 0 399.499 1.675 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)Nc2ccnn2-c2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000735375002 598808149 /nfs/dbraw/zinc/80/81/49/598808149.db2.gz RDKJTNDDAXVZSK-UHFFFAOYSA-N 1 0 376.424 1.336 20 30 GDEDRO C[C@@H]([NH2+]CCS(=O)(=O)c1cccc(-c2nn[nH]n2)c1)c1cccc(C#N)c1 ZINC000824599793 608483271 /nfs/dbraw/zinc/48/32/71/608483271.db2.gz SNJWRLUBKIIZLI-CYBMUJFWSA-N 1 0 382.449 1.863 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)CC[NH2+]C2(c3cccc(-c4nn[nH]n4)c3)CC2)cc1 ZINC000826386165 608529646 /nfs/dbraw/zinc/52/96/46/608529646.db2.gz RVFVOEZRLHZHGY-UHFFFAOYSA-N 1 0 394.460 1.791 20 30 GDEDRO Cn1cc(C=NNCC[NH+]2CCCCC2)c(-c2ccc(-c3nn[nH]n3)cc2)n1 ZINC000826359568 609304749 /nfs/dbraw/zinc/30/47/49/609304749.db2.gz KQSWZXVLTMZXGF-UHFFFAOYSA-N 1 0 379.472 1.677 20 30 GDEDRO C[NH+](C)CCn1cc(NS(=O)(=O)c2ccc(Cl)c(C#N)c2)ccc1=O ZINC000535136856 650242414 /nfs/dbraw/zinc/24/24/14/650242414.db2.gz FFWRPKDYNXXCOU-UHFFFAOYSA-N 1 0 380.857 1.736 20 30 GDEDRO C[NH+]1CCC(CNC(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC1 ZINC000550442720 650593033 /nfs/dbraw/zinc/59/30/33/650593033.db2.gz IZGNLYSATDSUNV-UHFFFAOYSA-N 1 0 379.258 1.717 20 30 GDEDRO C[C@@H]1CC[N@H+](CCNC(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C1 ZINC000555969224 650697924 /nfs/dbraw/zinc/69/79/24/650697924.db2.gz GWPGUFMZGDJXON-LLVKDONJSA-N 1 0 379.258 1.717 20 30 GDEDRO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N1CC[C@H](CC(C)C)C1 ZINC000152049843 644785335 /nfs/dbraw/zinc/78/53/35/644785335.db2.gz JOENNRDBPWQPCR-OAHLLOKOSA-N 1 0 376.592 1.308 20 30 GDEDRO C=CCNC(=[NH+]CC)N1CCN(c2ncc(Br)c(OC)n2)CC1 ZINC000156351678 644820274 /nfs/dbraw/zinc/82/02/74/644820274.db2.gz JLWVIJCEWLMHOV-UHFFFAOYSA-N 1 0 383.294 1.521 20 30 GDEDRO [NH2+]=C(NCc1ccc(Br)cc1N1CCOCC1)NC[C@H]1CCCO1 ZINC000178995693 644929618 /nfs/dbraw/zinc/92/96/18/644929618.db2.gz FBRJXTCOEGCGQV-OAHLLOKOSA-N 1 0 397.317 1.869 20 30 GDEDRO O=C(NCC[NH2+]Cc1cc2c(c(Br)c1)OCO2)C1N=CC=CC1=O ZINC000264970513 645158427 /nfs/dbraw/zinc/15/84/27/645158427.db2.gz QOQJBFUTUYNLLX-PEZBUJJGSA-N 1 0 394.225 1.794 20 30 GDEDRO [NH2+]=C(NCCNS(=O)(=O)c1cccc(Cl)c1)NCCc1cccs1 ZINC000303791575 645238552 /nfs/dbraw/zinc/23/85/52/645238552.db2.gz XRVQAZUKVVKCGN-UHFFFAOYSA-N 1 0 386.930 1.827 20 30 GDEDRO CC[N@@H+]1CC[C@H](N(C)C(=O)NCCS(=O)(=O)N2CCSCC2)C[C@H]1C ZINC000330135076 645343717 /nfs/dbraw/zinc/34/37/17/645343717.db2.gz SKWDHPKDUMLWMO-CABCVRRESA-N 1 0 392.591 1.084 20 30 GDEDRO CCS(=O)(=O)C[C@H](C)NC(=O)NC1CC[NH+]([C@@H]2CCCC[C@@H]2O)CC1 ZINC000330710696 645400493 /nfs/dbraw/zinc/40/04/93/645400493.db2.gz PMCPVFXSVJOUHD-IMJJTQAJSA-N 1 0 375.535 1.081 20 30 GDEDRO C=CCSCCNC(=O)C(=O)N(C)C1CC[NH+](CCC(F)(F)F)CC1 ZINC000422271023 646054121 /nfs/dbraw/zinc/05/41/21/646054121.db2.gz PLAGMLPKMDDCLB-UHFFFAOYSA-N 1 0 381.464 1.897 20 30 GDEDRO C[NH+](C)[C@@]1(CNC(=O)C(=O)Nc2ccc(CC#N)cc2Cl)CCSC1 ZINC000453683470 647327542 /nfs/dbraw/zinc/32/75/42/647327542.db2.gz AJRUSVGMKGHZOC-QGZVFWFLSA-N 1 0 380.901 1.898 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)N2CCC(CO[C@H]3CC[NH2+]C3)CC2)c(Cl)c1 ZINC000528061228 648710513 /nfs/dbraw/zinc/71/05/13/648710513.db2.gz PKVHPJXCFOUEIK-HNNXBMFYSA-N 1 0 383.901 1.991 20 30 GDEDRO C[N@@H+]1CCC[C@H]1CNC(=O)C1CN(c2ccc(Br)cc2C#N)C1 ZINC000592763501 652202996 /nfs/dbraw/zinc/20/29/96/652202996.db2.gz KCVITZSUBCXGCX-HNNXBMFYSA-N 1 0 377.286 1.967 20 30 GDEDRO C[NH+](C)C1(CNS(=O)(=O)c2cc(Br)c(C#N)cc2F)CC1 ZINC000601450268 652583218 /nfs/dbraw/zinc/58/32/18/652583218.db2.gz PCINUPFYDLKSJK-UHFFFAOYSA-N 1 0 376.251 1.832 20 30 GDEDRO N#Cc1c(Br)cccc1OCC(=O)N[C@@H](CO)C[NH+]1CCCC1 ZINC000603053902 652674089 /nfs/dbraw/zinc/67/40/89/652674089.db2.gz UHVIFYRTLCRPBL-GFCCVEGCSA-N 1 0 382.258 1.272 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)N1C[C@@H]([NH3+])C[C@H]1C ZINC000633041566 653423901 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CC1CCN(S(=O)(=O)c2ccc(C(=O)N[C@H]3C[NH2+]C[C@H]3C#N)s2)CC1 ZINC000834484617 655069732 /nfs/dbraw/zinc/06/97/32/655069732.db2.gz KYGDATIPAYULHL-OLZOCXBDSA-N 1 0 382.511 1.010 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@@H]1NC(=O)c1ccc(I)c(Cl)c1 ZINC000834480423 655069834 /nfs/dbraw/zinc/06/98/34/655069834.db2.gz PSHLITRRMKILEF-KWQFWETISA-N 1 0 375.597 1.786 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@H]1NC(=O)c1ccc(I)cc1Cl ZINC000834493243 655070354 /nfs/dbraw/zinc/07/03/54/655070354.db2.gz CAMFLHBJNIABQU-WRWORJQWSA-N 1 0 375.597 1.786 20 30 GDEDRO CC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H]2C[NH2+]C[C@H]2C#N)c1 ZINC000834517334 655071491 /nfs/dbraw/zinc/07/14/91/655071491.db2.gz UNNIMSGEINKYSU-IAQYHMDHSA-N 1 0 384.889 1.210 20 30 GDEDRO C#CC[N@@H+](C)CCCNS(=O)(=O)c1cc(Cl)c(NC(C)=O)cc1OC ZINC000815082884 655286243 /nfs/dbraw/zinc/28/62/43/655286243.db2.gz ICZJYUQDCUXSHF-UHFFFAOYSA-N 1 0 387.889 1.540 20 30 GDEDRO COC(=O)c1cc(NC(=O)N[C@H]2C[NH2+]C[C@@H]2C#N)c(Br)cc1F ZINC000841125518 655309161 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CC(=O)N[C@@H](C(=O)NC1(C#N)CC[NH+](C)CC1)c1cccc(Br)c1 ZINC000865197879 655914417 /nfs/dbraw/zinc/91/44/17/655914417.db2.gz FHBIVTBIMGGUMD-OAHLLOKOSA-N 1 0 393.285 1.730 20 30 GDEDRO C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1CC[N@@H+](CCOC)C1 ZINC000865583327 655922396 /nfs/dbraw/zinc/92/23/96/655922396.db2.gz ATXSWWQMEITVSJ-KBPBESRZSA-N 1 0 375.897 1.859 20 30 GDEDRO C#CC[N@@H+](C)CCCNC(=O)c1cnn(C(C)C)c1I ZINC000868581187 656161508 /nfs/dbraw/zinc/16/15/08/656161508.db2.gz DBBXXQDNMMSQTC-UHFFFAOYSA-N 1 0 388.253 1.754 20 30 GDEDRO Cn1ncc(I)c1C[NH2+]C[C@@H](O)c1ccc(C#N)cc1 ZINC000872243309 656321367 /nfs/dbraw/zinc/32/13/67/656321367.db2.gz WEZZEFOWLMDBDM-CQSZACIVSA-N 1 0 382.205 1.720 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2C[C@@]3(C)C[NH2+]C[C@@]3(C)C2)s1 ZINC000872264135 656321979 /nfs/dbraw/zinc/32/19/79/656321979.db2.gz ZNNXZDQZLORHKL-CALCHBBNSA-N 1 0 383.539 1.213 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)C(=O)Nc1cc(C(C)=O)ccc1Br ZINC000873895727 656427181 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389.880 1.565 20 30 GDEDRO C=C(Cl)C[C@H]([NH3+])C(=O)NCCNC(=O)c1ccc(Br)cn1 ZINC000876959939 656642401 /nfs/dbraw/zinc/64/24/01/656642401.db2.gz ZEWDFZJMNGLUSJ-JTQLQIEISA-N 1 0 375.654 1.160 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)c2ccc(Br)cc2-n2cnnn2)CC1 ZINC000928648288 656920072 /nfs/dbraw/zinc/92/00/72/656920072.db2.gz JDRQTTCINFYJJB-UHFFFAOYSA-N 1 0 389.257 1.252 20 30 GDEDRO C#CCN(C(=O)C(=O)NCc1sccc1Br)C1CC[NH+](C)CC1 ZINC000929863590 656988600 /nfs/dbraw/zinc/98/86/00/656988600.db2.gz UZFFFSUIMMMTKX-UHFFFAOYSA-N 1 0 398.326 1.683 20 30 GDEDRO N#Cc1nc(NC(=O)N2CC[C@H]3[C@H]2CCC[N@H+]3CCO)ccc1Br ZINC000932158591 657153935 /nfs/dbraw/zinc/15/39/35/657153935.db2.gz LSMFUTKMNXVLEH-UONOGXRCSA-N 1 0 394.273 1.779 20 30 GDEDRO O=C1CC[C@@H]([N@@H+]2C[C@H]3[C@@H](C2)C(F)(F)C(F)(F)C(F)(F)C3(F)F)C(=O)N1 ZINC000932949137 657233841 /nfs/dbraw/zinc/23/38/41/657233841.db2.gz OFOSCTIPTSFSBZ-DSYKOEDSSA-N 1 0 380.235 1.894 20 30 GDEDRO C#CC[C@H](CO)[NH2+]Cc1cc(I)c(OC)c(OC)c1 ZINC000883123636 657273820 /nfs/dbraw/zinc/27/38/20/657273820.db2.gz FQNTWMBLNKLDIQ-LLVKDONJSA-N 1 0 375.206 1.782 20 30 GDEDRO N#Cc1cc(Br)cnc1N1CC[NH+]([C@@H]2CCNC(=O)CC2)CC1 ZINC000894110736 658508497 /nfs/dbraw/zinc/50/84/97/658508497.db2.gz PSAXUCGNVHJRKO-AWEZNQCLSA-N 1 0 378.274 1.506 20 30 GDEDRO Cc1[nH]nc(I)c1C(=O)N(CCC#N)CCC[NH+](C)C ZINC000896891189 658812431 /nfs/dbraw/zinc/81/24/31/658812431.db2.gz SROMBNVIMQUMJO-UHFFFAOYSA-N 1 0 389.241 1.630 20 30 GDEDRO C[NH+]1CCC(C#N)(NC(=O)c2cc(Br)cn(C3CC3)c2=O)CC1 ZINC000906605999 659560342 /nfs/dbraw/zinc/56/03/42/659560342.db2.gz XKNQIFXPCRJOIY-UHFFFAOYSA-N 1 0 379.258 1.663 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2CCC[C@@]23CC[NH2+]C3)cc1Br ZINC000906770136 659584608 /nfs/dbraw/zinc/58/46/08/659584608.db2.gz GSGAPBCGZJOCND-INIZCTEOSA-N 1 0 377.242 1.614 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@]2(C)C[NH+]3CCC2CC3)s1 ZINC000912375024 660034274 /nfs/dbraw/zinc/03/42/74/660034274.db2.gz GKWQCXRNCQYXOT-QGZVFWFLSA-N 1 0 383.539 1.355 20 30 GDEDRO Cc1c(C(=O)NCC#CC[NH+](C)C)nnn1-c1cccc(Br)c1 ZINC000913517446 660084956 /nfs/dbraw/zinc/08/49/56/660084956.db2.gz AYJDBYALTVHCOY-UHFFFAOYSA-N 1 0 376.258 1.633 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)c1cc(F)c(F)cc1I ZINC000913519841 660084960 /nfs/dbraw/zinc/08/49/60/660084960.db2.gz QRHSUIQUXRZTMF-UHFFFAOYSA-N 1 0 378.160 1.864 20 30 GDEDRO COC[C@@H]1C[N@H+](CC2CC2)C[C@@]12CCN(c1ncc(C#N)cc1C(=O)OC)C2 ZINC001164818853 720192304 /nfs/dbraw/zinc/19/23/04/720192304.db2.gz UXOFEHRLGINRCM-LAUBAEHRSA-N 1 0 384.480 1.925 20 30 GDEDRO C[NH+]1CCC(CN2C(=O)CC[C@H]3[C@H]2CCN3c2ncnc3[nH]cc(C#N)c32)CC1 ZINC001164817597 720287074 /nfs/dbraw/zinc/28/70/74/720287074.db2.gz DTCQNRIVRCMEDD-DLBZAZTESA-N 1 0 393.495 1.741 20 30 GDEDRO N#Cc1ncc(N2CC[C@@H]3[C@H](C[C@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)nc1C#N ZINC001164745836 720850059 /nfs/dbraw/zinc/85/00/59/720850059.db2.gz NRIRSHWNDOQCDD-GPMSIDNRSA-N 1 0 389.467 1.191 20 30 GDEDRO N#Cc1ncc(N2CC[C@@H]3[C@@H](C[C@@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)nc1C#N ZINC001164745840 720850408 /nfs/dbraw/zinc/85/04/08/720850408.db2.gz NRIRSHWNDOQCDD-TXPKVOOTSA-N 1 0 389.467 1.191 20 30 GDEDRO COCC[N@@H+]1CCO[C@@H]2CN(c3nc(Cl)c(C#N)cc3C#N)CC[C@H]2C1 ZINC001164856101 720853434 /nfs/dbraw/zinc/85/34/34/720853434.db2.gz OUCODIYGDBEWSW-XJKSGUPXSA-N 1 0 375.860 1.652 20 30 GDEDRO CN(C)C(=O)C[N@@H+]1CCOCC2(CCN(c3cc(Cl)ncc3C#N)CC2)C1 ZINC001164869836 721263667 /nfs/dbraw/zinc/26/36/67/721263667.db2.gz PLFBWYSCAUIVGK-UHFFFAOYSA-N 1 0 391.903 1.614 20 30 GDEDRO CN1CC[NH+](C[C@H]2CCC[C@@]3(CCN(c4nc(Cl)cnc4C#N)C3)O2)CC1 ZINC001164885041 721393282 /nfs/dbraw/zinc/39/32/82/721393282.db2.gz CDBPNYGLBVEWLM-BEFAXECRSA-N 1 0 390.919 1.767 20 30 GDEDRO N#Cc1cc([N+](=O)[O-])cnc1N1CC[C@@H]2C[N@H+](Cc3cccnc3)CCO[C@H]2C1 ZINC001164983126 722111688 /nfs/dbraw/zinc/11/16/88/722111688.db2.gz YJMGOEMNEUIXFD-APWZRJJASA-N 1 0 394.435 1.984 20 30 GDEDRO CC[C@@H]1[C@@H](NC(=O)c2ccc(C#N)[nH]2)CC[N@@H+]1Cc1ccc(-c2nn[nH]n2)cc1 ZINC001571298201 946209680 /nfs/dbraw/zinc/20/96/80/946209680.db2.gz CCOLVNXMHICUTM-FUHWJXTLSA-N 1 0 390.451 1.849 20 30 GDEDRO Cc1cc(N2C[C@H](NC(=O)c3ccc(C#N)[nH]3)C(C)(C)C2)c(-c2nn[nH]n2)c[nH+]1 ZINC001571303220 946329612 /nfs/dbraw/zinc/32/96/12/946329612.db2.gz MCZJIIHCRDEGHQ-INIZCTEOSA-N 1 0 391.439 1.415 20 30 GDEDRO C#CCCCC(=O)N1CC[C@H]2C[N@@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C[C@H]21 ZINC001573284664 946752790 /nfs/dbraw/zinc/75/27/90/946752790.db2.gz ISQMDDSTNLAYCM-KBXCAEBGSA-N 1 0 382.443 1.842 20 30 GDEDRO C#Cc1ccc(C(=O)NCCC[NH2+]Cc2ccc(F)c(-c3nn[nH]n3)c2)nc1 ZINC001573288116 946858963 /nfs/dbraw/zinc/85/89/63/946858963.db2.gz NTYVYBSMBHCPSQ-UHFFFAOYSA-N 1 0 379.399 1.292 20 30 GDEDRO C#Cc1cncc(C(=O)N2CCC[C@H]([NH2+]Cc3cccc(-c4nn[nH]n4)c3)C2)c1 ZINC001573291524 946919448 /nfs/dbraw/zinc/91/94/48/946919448.db2.gz FENDIQTVEPDUIF-IBGZPJMESA-N 1 0 387.447 1.637 20 30 GDEDRO C=C(Br)C[NH2+][C@H]1C[C@@H](CNC(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001573293419 946958666 /nfs/dbraw/zinc/95/86/66/946958666.db2.gz VWIXZJYTYKNYAJ-JGZJWPJOSA-N 1 0 380.250 1.201 20 30 GDEDRO C[C@H](C#N)C(=O)N1CC2(C1)CCC[N@H+](Cc1ccc(-c3nn[nH]n3)c(F)c1)C2 ZINC001573562591 946977015 /nfs/dbraw/zinc/97/70/15/946977015.db2.gz UYOAZYVIOWDBBC-CYBMUJFWSA-N 1 0 383.431 1.590 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC([C@H](C)[NH2+]Cc2ccc(-c3nn[nH]n3)cc2F)CC1 ZINC001573563709 946985661 /nfs/dbraw/zinc/98/56/61/946985661.db2.gz CIESTQOPQXSBDP-STQMWFEESA-N 1 0 385.447 1.882 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1CCC[C@H]([NH2+]Cc2cccc(-c3nn[nH]n3)c2)C1 ZINC001573294345 946985840 /nfs/dbraw/zinc/98/58/40/946985840.db2.gz CPJCTIYXCIDMNA-FHWLQOOXSA-N 1 0 396.495 1.929 20 30 GDEDRO C=C(Cl)C[NH2+][C@@H]1CCC[C@@H]2CN(C(=O)c3ccc(-c4nn[nH]n4)[nH]3)C[C@H]21 ZINC001573294799 946998831 /nfs/dbraw/zinc/99/88/31/946998831.db2.gz HHHJINXMZBWAEW-JHJVBQTASA-N 1 0 375.864 1.778 20 30 GDEDRO C=C(Cl)C[N@@H+]1CC[C@H]2[C@@H](CCCN2C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001573295938 947030844 /nfs/dbraw/zinc/03/08/44/947030844.db2.gz XTJVKPWUFFPLEQ-WFASDCNBSA-N 1 0 375.864 1.874 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N1CC[C@@H](C[N@@H+](C)Cc2ccccc2-c2nn[nH]n2)C1 ZINC001573309133 947190680 /nfs/dbraw/zinc/19/06/80/947190680.db2.gz CXGDNYQTMAYBIH-YWZLYKJASA-N 1 0 384.484 1.474 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N(C)C[C@@H](C)[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001573309220 947194659 /nfs/dbraw/zinc/19/46/59/947194659.db2.gz FDFVKMIFRYVTKH-XIKOKIGWSA-N 1 0 376.436 1.269 20 30 GDEDRO C=C[C@@](C)(CCOC)C(=O)N1CC[C@@H]([NH2+]Cc2ccccc2-c2nn[nH]n2)C1 ZINC001573309632 947204507 /nfs/dbraw/zinc/20/45/07/947204507.db2.gz LVAMXCUZZMYJEN-UZLBHIALSA-N 1 0 384.484 1.786 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N1CCC[C@@H]1C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1F ZINC001573309823 947210264 /nfs/dbraw/zinc/21/02/64/947210264.db2.gz OZHJMRQVVXPTTN-BEFAXECRSA-N 1 0 388.447 1.414 20 30 GDEDRO C[C@@H](C#N)C(=O)N[C@]12CCC[C@H]1C[N@H+](Cc1ccc(F)c(-c3nn[nH]n3)c1)C2 ZINC001573585741 947267775 /nfs/dbraw/zinc/26/77/75/947267775.db2.gz IMZOUEHSJQHYEF-PJFSTRORSA-N 1 0 383.431 1.636 20 30 GDEDRO C=C[C@H](CC)CC(=O)N1CCO[C@@H](C[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001573316141 947268136 /nfs/dbraw/zinc/26/81/36/947268136.db2.gz SAYUXNIAIRRDKT-QAPCUYQASA-N 1 0 384.484 1.786 20 30 GDEDRO C=CCOCC(=O)N[C@@H]1CCCC[C@@H]1C[NH2+]Cc1ccccc1-c1nn[nH]n1 ZINC001573343410 947558203 /nfs/dbraw/zinc/55/82/03/947558203.db2.gz OZICZIGWDYJUFQ-SJLPKXTDSA-N 1 0 384.484 1.834 20 30 GDEDRO C=CCOCC(=O)N1CCC[C@H]2[C@@H]1CC[N@@H+]2Cc1ccc(-c2nn[nH]n2)cc1 ZINC001573344032 947567377 /nfs/dbraw/zinc/56/73/77/947567377.db2.gz WXFOUYJMCVSVKC-ROUUACIJSA-N 1 0 382.468 1.635 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H]1[C@H]2C[N@H+](Cc3ccc(-c4nn[nH]n4)s3)C[C@H]21 ZINC001573350701 947601215 /nfs/dbraw/zinc/60/12/15/947601215.db2.gz DGWCSFDMPCTQHG-NJURLYQPSA-N 1 0 386.481 1.066 20 30 GDEDRO C[C@H](CN(C)C(=O)c1c[nH]c(-c2nn[nH]n2)c1)[NH2+]Cc1ccc(C#N)c(F)c1 ZINC001574738815 950175412 /nfs/dbraw/zinc/17/54/12/950175412.db2.gz ICIXJBJPHVLQBN-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@H](CN(C)C(=O)c1c[nH]c(C#N)c1)[NH2+]Cc1cc(-c2nn[nH]n2)ccc1F ZINC001574738969 950177482 /nfs/dbraw/zinc/17/74/82/950177482.db2.gz JPMSFFWYNFZQBJ-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H](CNC(=O)c1c[nH]c(C#N)c1)[N@H+](C)Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001574983022 950195516 /nfs/dbraw/zinc/19/55/16/950195516.db2.gz JPEXZRUWGADRHQ-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H]1[C@@H]([NH2+]Cc2ccc(-c3nn[nH]n3)s2)CCN1C(=O)c1c[nH]c(C#N)c1 ZINC001575907388 950333302 /nfs/dbraw/zinc/33/33/02/950333302.db2.gz NVZCCOCIPLDRDI-HZMBPMFUSA-N 1 0 382.453 1.521 20 30 GDEDRO C[C@H]1[C@H]([NH2+]Cc2ccc(-c3nn[nH]n3)s2)CCN1C(=O)c1cc(C#N)c[nH]1 ZINC001575908297 950358915 /nfs/dbraw/zinc/35/89/15/950358915.db2.gz UDEKVTXRTWXJQG-GXFFZTMASA-N 1 0 382.453 1.521 20 30 GDEDRO C[C@H](CN(C)C(=O)c1ccc(C#N)[nH]1)[NH2+]Cc1cc(-c2nn[nH]n2)ccc1F ZINC001574753412 950528141 /nfs/dbraw/zinc/52/81/41/950528141.db2.gz MUYDQJGJHOTVEC-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H]1CN(C(=O)C#CC2CC2)C[C@H]1C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1F ZINC001576220334 950830085 /nfs/dbraw/zinc/83/00/85/950830085.db2.gz XETPHUADJSUUJK-SUMWQHHRSA-N 1 0 382.443 1.603 20 30 GDEDRO C[C@H](C[C@H](C)NC(=O)c1ccc(C#N)[nH]1)[NH2+]Cc1cccc(-c2nn[nH]n2)c1 ZINC001574529318 950947506 /nfs/dbraw/zinc/94/75/06/950947506.db2.gz QERCFHJLFLTQOL-OLZOCXBDSA-N 1 0 378.440 1.753 20 30 GDEDRO C[C@H](CNC(=O)c1ccc(-c2nn[nH]n2)[nH]1)C[NH2+]Cc1ccc(C#N)cc1F ZINC001575104352 951886639 /nfs/dbraw/zinc/88/66/39/951886639.db2.gz ZVAUJNXLZKOFMP-NSHDSACASA-N 1 0 382.403 1.361 20 30 GDEDRO N#Cc1c[nH]c(C(=O)NCC2CC([NH2+]Cc3cccc(-c4nn[nH]n4)c3)C2)c1 ZINC001571120005 952497723 /nfs/dbraw/zinc/49/77/23/952497723.db2.gz HVACLMSDNKAEKV-UHFFFAOYSA-N 1 0 376.424 1.365 20 30 GDEDRO C[C@@H]1[C@@H](NC(=O)c2cc(C#N)c[nH]2)CC[N@@H+]1Cc1cccc(-c2nn[nH]n2)c1 ZINC001571120846 952510458 /nfs/dbraw/zinc/51/04/58/952510458.db2.gz RIBCPOWFUHFSOB-WBMJQRKESA-N 1 0 376.424 1.459 20 30 GDEDRO C[N@H+](Cc1ccc(-c2nn[nH]n2)cc1)[C@H]1CCN(C(=O)c2cc(C#N)c[nH]2)C1 ZINC001571121073 952514726 /nfs/dbraw/zinc/51/47/26/952514726.db2.gz VZJNQUCMSDHWHY-INIZCTEOSA-N 1 0 376.424 1.413 20 30 GDEDRO Cc1cc(N2CC[C@](C)(NC(=O)c3c[nH]c(C#N)c3)C2)c(-c2nn[nH]n2)c[nH+]1 ZINC001571128505 952568539 /nfs/dbraw/zinc/56/85/39/952568539.db2.gz VAERDGZVYCRFIS-SFHVURJKSA-N 1 0 377.412 1.169 20 30 GDEDRO C[C@@H]1[C@@H](NC(=O)c2c[nH]c(C#N)c2)CC[N@@H+]1Cc1ccc(-c2nn[nH]n2)s1 ZINC001571209996 953069872 /nfs/dbraw/zinc/06/98/72/953069872.db2.gz LADGIZGUPQRNAF-YGRLFVJLSA-N 1 0 382.453 1.521 20 30 GDEDRO C[NH+]=C(NCc1ccc(OC(F)F)cc1)N1CCS(=O)(=O)C(C)(C)C1 ZINC000179204132 530737164 /nfs/dbraw/zinc/73/71/64/530737164.db2.gz QVCKYEVEDCXQBW-UHFFFAOYSA-N 1 0 375.441 1.872 20 30 GDEDRO C[C@H](O)C[NH+]1CCC(CN(C)S(=O)(=O)c2cc(C#N)ccc2Cl)CC1 ZINC000184877534 530833272 /nfs/dbraw/zinc/83/32/72/530833272.db2.gz QKEJZRNLZLDAFR-ZDUSSCGKSA-N 1 0 385.917 1.925 20 30 GDEDRO CS(=O)(=O)N1CC[C@H](CNC(=[NH2+])NCc2cccc(C(F)(F)F)c2)C1 ZINC000261683518 531096061 /nfs/dbraw/zinc/09/60/61/531096061.db2.gz CROJTEPYXDXMPC-GFCCVEGCSA-N 1 0 378.420 1.391 20 30 GDEDRO C[NH+]=C(NC[C@@H](O)c1cc(Cl)cc(Cl)c1)NC[C@@H]1CCS(=O)(=O)C1 ZINC000261927676 531102679 /nfs/dbraw/zinc/10/26/79/531102679.db2.gz LEDWCPBGKXPXAK-IINYFYTJSA-N 1 0 394.324 1.627 20 30 GDEDRO N#Cc1cc(S(=O)(=O)NCCCN2CC[NH2+]CC2)ccc1C(F)(F)F ZINC000519543804 531213505 /nfs/dbraw/zinc/21/35/05/531213505.db2.gz NINZDBYQKVETCV-UHFFFAOYSA-N 1 0 376.404 1.151 20 30 GDEDRO C[C@@H]1CC[C@H](C)[N@H+]1CCN1CCN(S(=O)(=O)c2ccc(C#N)s2)CC1 ZINC000435434507 531263189 /nfs/dbraw/zinc/26/31/89/531263189.db2.gz YMKQVFWQQOMBPQ-GASCZTMLSA-N 1 0 382.555 1.799 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)NCC[NH+]2CCCCC2)ccc1Br ZINC000293104561 531401083 /nfs/dbraw/zinc/40/10/83/531401083.db2.gz SEDJVRPASVTTLL-UHFFFAOYSA-N 1 0 379.258 1.861 20 30 GDEDRO N#Cc1cccc(C(=O)NCCC[N@H+]2CCC[C@@H]2C(N)=O)c1Br ZINC000448933094 531462468 /nfs/dbraw/zinc/46/24/68/531462468.db2.gz NYNDHPHLPZREHQ-CYBMUJFWSA-N 1 0 379.258 1.390 20 30 GDEDRO COCC[N@@H+]1CCC[C@H]1CNC(=O)COc1ccc(C#N)c(Br)c1 ZINC000449843337 531478885 /nfs/dbraw/zinc/47/88/85/531478885.db2.gz QJSBYTVCTRQTFZ-AWEZNQCLSA-N 1 0 396.285 1.927 20 30 GDEDRO C[C@@H](CN1CC[NH+](C)CC1)NC(=O)COc1ccc(C#N)c(Br)c1 ZINC000449848429 531479568 /nfs/dbraw/zinc/47/95/68/531479568.db2.gz JLZCYEOBXLKIJD-ZDUSSCGKSA-N 1 0 395.301 1.452 20 30 GDEDRO N#Cc1c(Br)cccc1OCC(=O)NC[C@@H](O)C[NH+]1CCCCC1 ZINC000450234208 531490006 /nfs/dbraw/zinc/49/00/06/531490006.db2.gz RRRUHIVWMVDTGT-CYBMUJFWSA-N 1 0 396.285 1.663 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N[C@@H]2CC[C@H]3C[NH2+]C[C@@H]3C2)ccc1Br ZINC000415879204 531548464 /nfs/dbraw/zinc/54/84/64/531548464.db2.gz PDVZZPDDQRLOPI-WCFLWFBJSA-N 1 0 391.269 1.764 20 30 GDEDRO CC(C)[NH+]1CCC(O)(CNS(=O)(=O)c2ccc(CC#N)cc2Cl)CC1 ZINC000451316529 531590043 /nfs/dbraw/zinc/59/00/43/531590043.db2.gz UBZJNMUDAZXZNF-UHFFFAOYSA-N 1 0 385.917 1.920 20 30 GDEDRO N#Cc1cnn2c1NC[C@@H](C[NH2+]CC(=O)Nc1cccc(Br)c1)C2 ZINC000584781412 531628194 /nfs/dbraw/zinc/62/81/94/531628194.db2.gz NHJKBBNVTFEIFN-LLVKDONJSA-N 1 0 389.257 1.787 20 30 GDEDRO C=CCSCCNC(=O)C(=O)NCC1([NH+]2CCSCC2)CCCCC1 ZINC000560670085 531659868 /nfs/dbraw/zinc/65/98/68/531659868.db2.gz IBDLEVRIUKHGLL-UHFFFAOYSA-N 1 0 385.599 1.890 20 30 GDEDRO N#CCNC(=O)C[NH2+]C[C@@H](O)COc1ccc(Cl)cc1Br ZINC000591767309 531739429 /nfs/dbraw/zinc/73/94/29/531739429.db2.gz CJUXOTUECHGEMG-SNVBAGLBSA-N 1 0 376.638 1.072 20 30 GDEDRO C[C@@H]1CC[C@@H](C)[NH+]1CCN1CCN(S(=O)(=O)c2ccsc2C#N)CC1 ZINC000593537532 531840726 /nfs/dbraw/zinc/84/07/26/531840726.db2.gz DDIULKFAFFURNI-HUUCEWRRSA-N 1 0 382.555 1.799 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(C(=O)N2C[C@@H](SC)[C@@H]([NH+](C)C)C2)cc1 ZINC000270407324 531865921 /nfs/dbraw/zinc/86/59/21/531865921.db2.gz AHFZOMHUMSMQMF-JKSUJKDBSA-N 1 0 383.539 1.269 20 30 GDEDRO C=CCNC(=O)C[NH+]1CCC(C(=O)Nc2ccc(Br)cn2)CC1 ZINC000298985212 531946089 /nfs/dbraw/zinc/94/60/89/531946089.db2.gz JQWWQFUKCQRIOA-UHFFFAOYSA-N 1 0 381.274 1.797 20 30 GDEDRO COc1cc(C#N)ccc1S(=O)(=O)N1CC[C@H](C(F)(F)F)[C@@H](C[NH3+])C1 ZINC000599100213 532005349 /nfs/dbraw/zinc/00/53/49/532005349.db2.gz HJFJMXRZVPEZGU-RYUDHWBXSA-N 1 0 377.388 1.715 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2C[C@@H]3CC[C@H]([NH3+])[C@H]3C2)cc1Br ZINC000574973594 532005973 /nfs/dbraw/zinc/00/59/73/532005973.db2.gz YDLVOXCZZGJRBA-JKOKRWQUSA-N 1 0 377.242 1.455 20 30 GDEDRO C[C@@H](CNC(=O)CCn1cc(Br)ccc1=O)N1CC[NH+](C)CC1 ZINC000328769443 532093907 /nfs/dbraw/zinc/09/39/07/532093907.db2.gz INECKFHJTDETNS-ZDUSSCGKSA-N 1 0 385.306 1.593 20 30 GDEDRO CN1CC[N@H+](C)C[C@H]1CNC(=O)c1cc2c(cc1Br)NC(=O)CO2 ZINC000329463112 532103701 /nfs/dbraw/zinc/10/37/01/532103701.db2.gz QKBOLQYKULFBIA-SNVBAGLBSA-N 1 0 397.273 1.980 20 30 GDEDRO Cc1c(NC(=O)C(=O)N2CC[N@@H+]3CCC[C@@H]3C2)ccc(Br)c1C#N ZINC000332566932 532196175 /nfs/dbraw/zinc/19/61/75/532196175.db2.gz UNYMVNSGXIKPAE-GFCCVEGCSA-N 1 0 391.269 1.874 20 30 GDEDRO CN1CCCN(S(=O)(=O)c2cc(Br)c(C#N)cc2F)CC1 ZINC000289263490 532319912 /nfs/dbraw/zinc/31/99/12/532319912.db2.gz YPTAIYSCRSBLOB-UHFFFAOYSA-N 1 0 376.251 1.786 20 30 GDEDRO C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)NC[C@@H]1C[N@@H+]2CCC[C@H]2CO1 ZINC000735421030 598269697 /nfs/dbraw/zinc/26/96/97/598269697.db2.gz WVQPPAUQFBTWSW-ZWKOTPCHSA-N 1 0 397.483 1.428 20 30 GDEDRO N#Cc1cc(C[NH+]2CCC(C(=O)Nc3cccc(-c4nn[nH]n4)c3)CC2)ccn1 ZINC000826383524 607521028 /nfs/dbraw/zinc/52/10/28/607521028.db2.gz FFWJKKQBVDCXMW-UHFFFAOYSA-N 1 0 388.435 1.984 20 30 GDEDRO C[C@H]([NH2+]CCS(=O)(=O)c1cccc(C#N)c1)c1cccc(-c2nn[nH]n2)c1 ZINC000824598552 608483430 /nfs/dbraw/zinc/48/34/30/608483430.db2.gz GCSZITPMALGUKQ-ZDUSSCGKSA-N 1 0 382.449 1.863 20 30 GDEDRO N#Cc1cnc2c(Br)cccc2c1N1CCN2C(=O)[C@H]([NH3+])C[C@H]2C1 ZINC000565232546 650788143 /nfs/dbraw/zinc/78/81/43/650788143.db2.gz JYAJQUAWRLONSQ-SMDDNHRTSA-N 1 0 386.253 1.617 20 30 GDEDRO CC[NH+]1CCC(N2CCCN(S(=O)(=O)c3ccc(C#N)s3)CC2)CC1 ZINC000567774358 650920034 /nfs/dbraw/zinc/92/00/34/650920034.db2.gz HYECFWFQFHXDOI-UHFFFAOYSA-N 1 0 382.555 1.800 20 30 GDEDRO CC(C)NS(=O)(=O)CCNC(=[NH2+])N1CCN(c2ccc(Cl)cc2)CC1 ZINC000170913080 644871985 /nfs/dbraw/zinc/87/19/85/644871985.db2.gz RSAQGXBOXBUODR-UHFFFAOYSA-N 1 0 387.937 1.105 20 30 GDEDRO [NH2+]=C(NCC(=O)NCC(F)(F)F)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000170908007 644872238 /nfs/dbraw/zinc/87/22/38/644872238.db2.gz SJEWRXYHAFBAJY-UHFFFAOYSA-N 1 0 377.798 1.455 20 30 GDEDRO C[NH+]=C(NC[C@@H]1C[C@H]1C)N1CCN(c2ncc(Br)c(OC)n2)CC1 ZINC000261725426 645116188 /nfs/dbraw/zinc/11/61/88/645116188.db2.gz LCABMJNHRHZFDC-NEPJUHHUSA-N 1 0 397.321 1.601 20 30 GDEDRO N#Cc1cc(Br)cnc1N1CCC[C@@H](CNC(=O)[C@H]2CCC[NH2+]2)C1 ZINC000261753562 645116962 /nfs/dbraw/zinc/11/69/62/645116962.db2.gz VAPUPOVIEDWULT-SWLSCSKDSA-N 1 0 392.301 1.800 20 30 GDEDRO [NH2+]=C(NCCNS(=O)(=O)c1ccc(F)cc1Cl)N1CCCCCC1 ZINC000261838245 645118224 /nfs/dbraw/zinc/11/82/24/645118224.db2.gz QLMVAMGGZCPRHS-UHFFFAOYSA-N 1 0 376.885 1.948 20 30 GDEDRO C[NH+]=C(NCCOCc1ccc(Cl)cc1)N1CCS(=O)(=O)C(C)(C)C1 ZINC000261995968 645120617 /nfs/dbraw/zinc/12/06/17/645120617.db2.gz SJMXGGQNNCKFIS-UHFFFAOYSA-N 1 0 387.933 1.941 20 30 GDEDRO CC1(C)CN(C(NC[C@H]2CCS(=O)(=O)C2)=[NH+]C[C@@H]2CCOC2)CCS1 ZINC000262342758 645128191 /nfs/dbraw/zinc/12/81/91/645128191.db2.gz CWUIFSCCQPENCU-LSDHHAIUSA-N 1 0 389.587 1.231 20 30 GDEDRO C[C@H](O)[C@@H]1CCN(C(NCc2cccs2)=[NH+]C[C@@H]2CCS(=O)(=O)C2)C1 ZINC000262457522 645131585 /nfs/dbraw/zinc/13/15/85/645131585.db2.gz WYFRBSJPYJFLRN-SOUVJXGZSA-N 1 0 385.555 1.331 20 30 GDEDRO C[NH+]=C(NCCNc1ncc(Cl)cc1Cl)NCCN1CCOCC1 ZINC000303874903 645238782 /nfs/dbraw/zinc/23/87/82/645238782.db2.gz DGJJAUQQYZWZMJ-UHFFFAOYSA-N 1 0 375.304 1.298 20 30 GDEDRO CN(C)c1ncc(Br)cc1C(=O)NCCCN1CC[NH+](C)CC1 ZINC000330718310 645402296 /nfs/dbraw/zinc/40/22/96/645402296.db2.gz AHFRWLPJVFEQIU-UHFFFAOYSA-N 1 0 384.322 1.852 20 30 GDEDRO CCOCCC[N@@H+]1CC[C@H](NC(=O)N2CCS(=O)(=O)[C@H](C)C2)[C@H](C)C1 ZINC000330873393 645431953 /nfs/dbraw/zinc/43/19/53/645431953.db2.gz CWVDYERHRALLQK-OAGGEKHMSA-N 1 0 375.535 1.156 20 30 GDEDRO CC(C)(C)[NH2+]CCNC(=O)c1csc(S(=O)(=O)N2CCOCC2)c1 ZINC000331268170 645486833 /nfs/dbraw/zinc/48/68/33/645486833.db2.gz RZTQNUWUDGOSSV-UHFFFAOYSA-N 1 0 375.516 1.462 20 30 GDEDRO CN(C[C@@H]1CCC[N@@H+]1C)C(=O)C(=O)Nc1ccc(Br)c(C#N)c1 ZINC000421313286 646004379 /nfs/dbraw/zinc/00/43/79/646004379.db2.gz WVHRJBDHVBJSAL-ZDUSSCGKSA-N 1 0 379.258 1.812 20 30 GDEDRO CCO[C@@H](CNS(=O)(=O)c1cc(Br)cc(C#N)c1)C[NH+](C)C ZINC000921639701 660318164 /nfs/dbraw/zinc/31/81/64/660318164.db2.gz BFSBFRIDTPWTQW-ZDUSSCGKSA-N 1 0 390.303 1.566 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)CC[NH2+][C@@H]2CCOC3(CCSCC3)C2)nc1 ZINC000515054270 648477874 /nfs/dbraw/zinc/47/78/74/648477874.db2.gz FFKHIXLUOPMPBF-OAHLLOKOSA-N 1 0 381.523 1.761 20 30 GDEDRO C=C(C)C[NH+]1CCC(NC(=O)c2nn(C)cc2I)CC1 ZINC000602846300 652649294 /nfs/dbraw/zinc/64/92/94/652649294.db2.gz FFUGBPUPIOLTNM-UHFFFAOYSA-N 1 0 388.253 1.795 20 30 GDEDRO C[NH+](C)CCCNC(=S)NN=C1C(=O)Nc2cccc(Br)c21 ZINC000731930531 654454756 /nfs/dbraw/zinc/45/47/56/654454756.db2.gz AQYIIOAGAWAYKZ-UHFFFAOYSA-N 1 0 384.303 1.521 20 30 GDEDRO C#CCSCC[NH2+][C@@H](C)c1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1 ZINC000773010409 654578011 /nfs/dbraw/zinc/57/80/11/654578011.db2.gz JOQTXYCPTNLLJC-ZDUSSCGKSA-N 1 0 390.552 1.429 20 30 GDEDRO C#CC[NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000727238618 654870960 /nfs/dbraw/zinc/87/09/60/654870960.db2.gz JRYKJHRGVMNTGT-UHFFFAOYSA-N 1 0 390.292 1.049 20 30 GDEDRO C=C(Br)CNC(=O)N1CCC[C@@H](c2cc(N3CC[NH2+]CC3)n[nH]2)C1 ZINC000831018010 654966367 /nfs/dbraw/zinc/96/63/67/654966367.db2.gz NIWYNILCJIELET-CYBMUJFWSA-N 1 0 397.321 1.617 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@@H]1NC(=O)CCc1nc(-c2cc(Br)cs2)no1 ZINC000834493920 655070348 /nfs/dbraw/zinc/07/03/48/655070348.db2.gz ISDLNSUUUIZQJS-WPRPVWTQSA-N 1 0 396.270 1.721 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@H]1NC(=O)CCCOc1ccc(I)cc1 ZINC000834493174 655070446 /nfs/dbraw/zinc/07/04/46/655070446.db2.gz BKBWNUHJBXAIPW-SMDDNHRTSA-N 1 0 399.232 1.678 20 30 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947559528 /nfs/dbraw/zinc/55/95/28/947559528.db2.gz QNIOZKQUSRRACY-LSDHHAIUSA-N 1 0 388.497 1.648 20 30 GDEDRO C=CCOCC(=O)N[C@@H]1CCC[C@H]1C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1F ZINC001573343623 947561902 /nfs/dbraw/zinc/56/19/02/947561902.db2.gz RCWRTDQKROOFAA-DOTOQJQBSA-N 1 0 388.447 1.583 20 30 GDEDRO C=CCOCCCC(=O)N1CC[C@H](Nc2cc[nH+]cc2-c2nn[nH]n2)[C@H](C)C1 ZINC001573348262 947581260 /nfs/dbraw/zinc/58/12/60/947581260.db2.gz OFYGMHWLAANODZ-ZBFHGGJFSA-N 1 0 385.472 1.315 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)NCC[C@@H](C)[NH2+]Cc1ccc(-c2nn[nH]n2)s1 ZINC001573351130 947610557 /nfs/dbraw/zinc/61/05/57/947610557.db2.gz KVVIJQHQLATZRH-BNOWGMLFSA-N 1 0 376.486 1.504 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2c1cc(C)[nH+]cc1-c1nn[nH]n1 ZINC001573352199 947628094 /nfs/dbraw/zinc/62/80/94/947628094.db2.gz YLZAEYQLAHMINY-PDFKHUOFSA-N 1 0 395.467 1.387 20 30 GDEDRO CC#CC[NH2+][C@@H]1CN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C[C@H]1c1cccc(F)c1 ZINC001573358154 947657227 /nfs/dbraw/zinc/65/72/27/947657227.db2.gz HDSOTOHHWJMHTR-FUHWJXTLSA-N 1 0 393.426 1.555 20 30 GDEDRO C[C@@H]1CCCN(C(=O)c2c[nH]c(C#N)c2)[C@H]1CNc1cc[nH+]cc1-c1nn[nH]n1 ZINC001576170688 949734312 /nfs/dbraw/zinc/73/43/12/949734312.db2.gz NEMXBYAXMXFLDX-PXAZEXFGSA-N 1 0 391.439 1.236 20 30 GDEDRO C[C@@H](CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1)[N@H+](C)Cc1ccc(C#N)c(F)c1 ZINC001574976425 950076769 /nfs/dbraw/zinc/07/67/69/950076769.db2.gz SPKLMBOIIFTGRN-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@H](CN(C)C(=O)c1c[nH]c(-c2nn[nH]n2)c1)[NH2+]Cc1cc(C#N)ccc1F ZINC001574739581 950198364 /nfs/dbraw/zinc/19/83/64/950198364.db2.gz SKJLPQZBZHMQKJ-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H](CN(C)C(=O)c1c[nH]c(-c2nn[nH]n2)c1)[NH2+]Cc1ccc(C#N)cc1F ZINC001574739612 950202552 /nfs/dbraw/zinc/20/25/52/950202552.db2.gz TUYIIUOGBNXNFP-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@H]1[C@@H]([NH2+]Cc2cccc(-c3nn[nH]n3)c2)CCN1C(=O)c1cc(C#N)c[nH]1 ZINC001575908372 950363104 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/nfs/dbraw/zinc/51/69/19/952516919.db2.gz XAKPKNXTTKHZIE-INIZCTEOSA-N 1 0 376.424 1.413 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000171727487 530602763 /nfs/dbraw/zinc/60/27/63/530602763.db2.gz DTZQMFIENGRYOL-UHFFFAOYSA-N 1 0 391.946 1.789 20 30 GDEDRO C[NH+](C)CCN1C[C@@H](C(=O)N[C@H](C#N)c2cccc(Br)c2)CC1=O ZINC000174432152 530647865 /nfs/dbraw/zinc/64/78/65/530647865.db2.gz CTNXCHUEDGZTIG-DZGCQCFKSA-N 1 0 393.285 1.540 20 30 GDEDRO CCNS(=O)(=O)[C@@H]1CC[N@H+](CCC(=O)Nc2ccc(C#N)c(Cl)c2)C1 ZINC000179452048 530741598 /nfs/dbraw/zinc/74/15/98/530741598.db2.gz HTVVXSAVMXIESM-CQSZACIVSA-N 1 0 384.889 1.554 20 30 GDEDRO C[NH+]1CCC(C#N)(NC(=O)c2cc(I)ccc2O)CC1 ZINC000225765346 531031567 /nfs/dbraw/zinc/03/15/67/531031567.db2.gz FFLIXMITACHTCF-UHFFFAOYSA-N 1 0 385.205 1.715 20 30 GDEDRO CC[NH+]=C(NC[C@@H]1CCN(S(C)(=O)=O)C1)N(C)Cc1cc(Cl)cn1C ZINC000261972809 531104106 /nfs/dbraw/zinc/10/41/06/531104106.db2.gz NDWROTAYQNBXDW-ZDUSSCGKSA-N 1 0 389.953 1.357 20 30 GDEDRO C[NH+]=C(NC[C@H](O)c1cc(Cl)cc(Cl)c1)NC[C@@H]1CCS(=O)(=O)C1 ZINC000261927672 531103098 /nfs/dbraw/zinc/10/30/98/531103098.db2.gz LEDWCPBGKXPXAK-HZMBPMFUSA-N 1 0 394.324 1.627 20 30 GDEDRO COC[C@]1(CNS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)CCC[NH2+]1 ZINC000262309970 531116218 /nfs/dbraw/zinc/11/62/18/531116218.db2.gz OXDZGBUPYQHUKV-CQSZACIVSA-N 1 0 377.388 1.624 20 30 GDEDRO C[NH+](C)CCCN(CCC#N)C(=O)c1ccc(CCNS(C)(=O)=O)s1 ZINC000520550728 531230329 /nfs/dbraw/zinc/23/03/29/531230329.db2.gz HUSFVDAPBJTVKD-UHFFFAOYSA-N 1 0 386.543 1.147 20 30 GDEDRO CO[C@H]1CCN(S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C[NH3+])C1 ZINC000440851164 531348261 /nfs/dbraw/zinc/34/82/61/531348261.db2.gz UTRAIAOFICHCRR-NEPJUHHUSA-N 1 0 377.388 1.704 20 30 GDEDRO C[NH+](C)CCn1ccc(NC(=O)COc2ccc(C#N)c(Br)c2)n1 ZINC000449822840 531477606 /nfs/dbraw/zinc/47/76/06/531477606.db2.gz XKYJWEKSNLCRHC-UHFFFAOYSA-N 1 0 392.257 2.096 20 30 GDEDRO C[NH2+]C[C@@H]1CCCN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C1 ZINC000415279189 531470606 /nfs/dbraw/zinc/47/06/06/531470606.db2.gz HJZSXLOJJQVGJW-NSHDSACASA-N 1 0 379.258 1.717 20 30 GDEDRO N#Cc1ccc(OCC(=O)NC[C@H](O)C[NH+]2CCCCC2)cc1Br ZINC000450232730 531490241 /nfs/dbraw/zinc/49/02/41/531490241.db2.gz MQUOQKLSMKVNDW-AWEZNQCLSA-N 1 0 396.285 1.663 20 30 GDEDRO C[NH+](C)CCN1C[C@@H](C(=O)N[C@@H](C#N)c2ccccc2Br)CC1=O ZINC000610429126 531501624 /nfs/dbraw/zinc/50/16/24/531501624.db2.gz VFDVZMJWLKJUEI-WFASDCNBSA-N 1 0 393.285 1.540 20 30 GDEDRO C[N@@H+]1CC[C@@]2(CCN(C(=O)C(=O)Nc3cccc(C#N)c3Br)C2)C1 ZINC000581657281 531507278 /nfs/dbraw/zinc/50/72/78/531507278.db2.gz BOOAZGLJAKGIKJ-QGZVFWFLSA-N 1 0 391.269 1.813 20 30 GDEDRO CN(CCC#N)C[C@@H](O)C[NH2+]CCC(=O)Nc1ccc(Br)cc1 ZINC000582057585 531534062 /nfs/dbraw/zinc/53/40/62/531534062.db2.gz UWAXLKROYSJHHL-HNNXBMFYSA-N 1 0 383.290 1.574 20 30 GDEDRO Cc1nsc(N2CCN(C(=O)N[C@@H](CC[NH3+])C(F)(F)F)CC2)c1C#N ZINC000416040564 531555001 /nfs/dbraw/zinc/55/50/01/531555001.db2.gz HOHIFKCZOWSDLO-NSHDSACASA-N 1 0 376.408 1.435 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)NCCCS(=O)(=O)c1ccc(Cl)cc1 ZINC000296842015 531731221 /nfs/dbraw/zinc/73/12/21/531731221.db2.gz JIWGZDICAUUHOB-UHFFFAOYSA-N 1 0 385.917 1.758 20 30 GDEDRO COC(=O)[C@@H]1CN(C(=O)Nc2ccc(C#N)c(Br)c2)CC[N@H+](C)C1 ZINC000417100522 531753584 /nfs/dbraw/zinc/75/35/84/531753584.db2.gz FUAAOXUQKQWBNB-LBPRGKRZSA-N 1 0 395.257 1.889 20 30 GDEDRO CC[N@H+](CCO)CCNC(=O)C1CN(c2ccc(Br)cc2C#N)C1 ZINC000592789030 531800873 /nfs/dbraw/zinc/80/08/73/531800873.db2.gz XMYLYZJWPWANNC-UHFFFAOYSA-N 1 0 395.301 1.187 20 30 GDEDRO C[NH2+]C[C@@H]1C[C@H](F)CN1S(=O)(=O)c1cccc(Br)c1C#N ZINC000592387640 531784498 /nfs/dbraw/zinc/78/44/98/531784498.db2.gz AJJWYRTZKPKYAK-UWVGGRQHSA-N 1 0 376.251 1.641 20 30 GDEDRO N#C[C@H](c1ccc(Br)cc1)N1CC[NH+](C[C@H]2CNC(=O)C2)CC1 ZINC000595407309 531881102 /nfs/dbraw/zinc/88/11/02/531881102.db2.gz LXEWCOQEPQXABE-CZUORRHYSA-N 1 0 377.286 1.767 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)N[C@@H](C)CC[NH3+] ZINC000420000015 531994428 /nfs/dbraw/zinc/99/44/28/531994428.db2.gz SUYIRLPHRYJXOU-NSHDSACASA-N 1 0 386.265 1.956 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)NCCNC(=O)c2cccc(Br)c2)CC1 ZINC000299639826 532014005 /nfs/dbraw/zinc/01/40/05/532014005.db2.gz UCFVFZXEQUJRJM-UHFFFAOYSA-N 1 0 392.297 1.640 20 30 GDEDRO CS(=O)(=O)CC1CCC([NH2+]CCS(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000576936492 532030733 /nfs/dbraw/zinc/03/07/33/532030733.db2.gz IINJRFLPYUWJHS-UHFFFAOYSA-N 1 0 384.523 1.525 20 30 GDEDRO CNS(=O)(=O)C[C@H]1CCCN(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1 ZINC000599690917 532036607 /nfs/dbraw/zinc/03/66/07/532036607.db2.gz BHSTUYHZOXWMGY-LBPRGKRZSA-N 1 0 384.889 1.411 20 30 GDEDRO C=CCS(=O)(=O)CC[NH2+][C@@H](C)C[C@@H]1COCCN1C(=O)OC(C)(C)C ZINC000375077266 532146919 /nfs/dbraw/zinc/14/69/19/532146919.db2.gz ACEBJMSVRKEGAK-LSDHHAIUSA-N 1 0 376.519 1.591 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2CC[C@H]3[NH2+]CC[C@@H]3C2)ccc1Br ZINC000332570038 532195867 /nfs/dbraw/zinc/19/58/67/532195867.db2.gz WBHKGFFTVNLFDW-QMTHXVAHSA-N 1 0 377.242 1.470 20 30 GDEDRO C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)Cc1cccc(-c2nn[nH]n2)c1 ZINC000821586095 606511884 /nfs/dbraw/zinc/51/18/84/606511884.db2.gz JOKNLJCSIWSFBP-UHFFFAOYSA-N 1 0 389.463 1.871 20 30 GDEDRO N#Cc1ccc([C@H](O)C[NH+]2CCN(c3cccc(F)c3-c3nn[nH]n3)CC2)cc1 ZINC000822825870 606853192 /nfs/dbraw/zinc/85/31/92/606853192.db2.gz QHUXMECCHRLPBI-GOSISDBHSA-N 1 0 393.426 1.733 20 30 GDEDRO C[NH2+]CCCc1[nH]nc(NC(=O)[C@H](C)Oc2ccccc2-c2nn[nH]n2)c1C#N ZINC000826073212 608020253 /nfs/dbraw/zinc/02/02/53/608020253.db2.gz JTPLDGQHQNXLOC-NSHDSACASA-N 1 0 395.427 1.019 20 30 GDEDRO C#CCCOc1ccc(C[NH+]2CCN(c3ncccc3-c3nn[nH]n3)CC2)cc1 ZINC000823844602 608507592 /nfs/dbraw/zinc/50/75/92/608507592.db2.gz CSMRUWTZAUYPTA-UHFFFAOYSA-N 1 0 389.463 1.986 20 30 GDEDRO N#Cc1cccc(S(=O)(=O)CC[NH2+]C2(c3cccc(-c4nn[nH]n4)c3)CC2)c1 ZINC000826387235 608529703 /nfs/dbraw/zinc/52/97/03/608529703.db2.gz LMFSNXBYZQZKCS-UHFFFAOYSA-N 1 0 394.460 1.791 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)c2cc(C)n(-c3cccc(-c4nn[nH]n4)c3)n2)CC1 ZINC000823919722 609152384 /nfs/dbraw/zinc/15/23/84/609152384.db2.gz OKQKNEIZVMNGMP-UHFFFAOYSA-N 1 0 392.467 1.741 20 30 GDEDRO N#Cc1cc(C(=O)N2CCC[N@H+](Cc3ccc(-c4nn[nH]n4)cc3)CC2)c[nH]1 ZINC000826383509 609192279 /nfs/dbraw/zinc/19/22/79/609192279.db2.gz DROJIOKHCZRODH-UHFFFAOYSA-N 1 0 376.424 1.415 20 30 GDEDRO C[NH+](C)CCCN(C(=O)c1ccc(Cl)c(C#N)c1)[C@H]1CCS(=O)(=O)C1 ZINC000539785214 650340556 /nfs/dbraw/zinc/34/05/56/650340556.db2.gz ZYRMEJSXFPHVRC-HNNXBMFYSA-N 1 0 383.901 1.793 20 30 GDEDRO C[C@H](CNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1)[NH+]1CCCC1 ZINC000550606806 650595558 /nfs/dbraw/zinc/59/55/58/650595558.db2.gz ZCVYPUMFPXECMR-LLVKDONJSA-N 1 0 379.258 1.860 20 30 GDEDRO Cc1cc(C[NH2+]C[C@H](O)CN(C)CCC#N)ccc1I ZINC000567346408 650900514 /nfs/dbraw/zinc/90/05/14/650900514.db2.gz FZHZPZMRMYAVOO-AWEZNQCLSA-N 1 0 387.265 1.896 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)Nc2nc(C)c(C3N=NC(=S)N3C)s2)CC1 ZINC000057154690 644485906 /nfs/dbraw/zinc/48/59/06/644485906.db2.gz PHTCPLRLAPTHQJ-UHFFFAOYSA-N 1 0 376.511 1.819 20 30 GDEDRO C[NH+]=C(NCCNS(=O)(=O)c1ccc(C)s1)N1CC[C@]2(CCOC2)C1 ZINC000158060296 644833927 /nfs/dbraw/zinc/83/39/27/644833927.db2.gz YZJYXVOGKITLFU-INIZCTEOSA-N 1 0 386.543 1.023 20 30 GDEDRO C[C@@H]1CN(C(=[NH2+])NCc2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)CCO1 ZINC000262304607 645127391 /nfs/dbraw/zinc/12/73/91/645127391.db2.gz ABOFQBKILTVGDQ-SNVBAGLBSA-N 1 0 379.404 1.644 20 30 GDEDRO CS(=O)(=O)N1CCC[C@@H]1CNC(=[NH2+])Nc1cccc(OC(F)(F)F)c1 ZINC000262354607 645128573 /nfs/dbraw/zinc/12/85/73/645128573.db2.gz GXWQVVZJUKRJCE-LLVKDONJSA-N 1 0 380.392 1.736 20 30 GDEDRO CC(C)(C)S(=O)(=O)CCNC(=[NH2+])N1CCN(c2ccc(Cl)cc2)CC1 ZINC000262529565 645133706 /nfs/dbraw/zinc/13/37/06/645133706.db2.gz MSLPGQAHZHQRHT-UHFFFAOYSA-N 1 0 386.949 1.990 20 30 GDEDRO Cc1ccc(Br)c(S(=O)(=O)NCC[NH+]=C(N(C)C)N(C)C)c1 ZINC000262663433 645135745 /nfs/dbraw/zinc/13/57/45/645135745.db2.gz NSFNTYYOXISNSR-UHFFFAOYSA-N 1 0 391.335 1.515 20 30 GDEDRO [NH2+]=C(NCC1CCS(=O)(=O)CC1)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000305280815 645239825 /nfs/dbraw/zinc/23/98/25/645239825.db2.gz BNPCDBUONUEHIE-UHFFFAOYSA-N 1 0 384.933 1.602 20 30 GDEDRO CN1CC[C@@H]([NH+]2CCC(NC(=O)c3cncc(Br)c3)CC2)C1=O ZINC000329204938 645302401 /nfs/dbraw/zinc/30/24/01/645302401.db2.gz XTRKYYQNJXOZJZ-CQSZACIVSA-N 1 0 381.274 1.844 20 30 GDEDRO CC(C)CS(=O)(=O)N1CCC(NC(=O)C[N@H+](C)[C@H]2CCSC2)CC1 ZINC000329342923 645307816 /nfs/dbraw/zinc/30/78/16/645307816.db2.gz CBJCHXPWOWNFAX-HNNXBMFYSA-N 1 0 377.576 1.830 20 30 GDEDRO CC[NH+]1CCN(C[C@H](C)CNS(=O)(=O)c2ccc(Cl)cc2C#N)CC1 ZINC000443249610 647194466 /nfs/dbraw/zinc/19/44/66/647194466.db2.gz OQLMNYQGTUWXCP-CQSZACIVSA-N 1 0 384.933 1.764 20 30 GDEDRO C=CCOc1c(Br)cc(C[NH2+]C[C@@H](O)Cn2ccnn2)cc1OC ZINC000459690360 647464098 /nfs/dbraw/zinc/46/40/98/647464098.db2.gz DWSOEYYIDXLUFK-CYBMUJFWSA-N 1 0 397.273 1.765 20 30 GDEDRO C[S@](=O)Cc1ccc(C[NH2+]CCS(=O)(=O)c2ccc(C#N)cn2)cc1 ZINC000578065086 651770334 /nfs/dbraw/zinc/77/03/34/651770334.db2.gz FWJWLIYEPSFCNV-DEOSSOPVSA-N 1 0 377.491 1.395 20 30 GDEDRO C[N@@H+]1CCC[C@H](NC(=O)C2CN(c3ccc(Br)cc3C#N)C2)C1 ZINC000592759336 652202605 /nfs/dbraw/zinc/20/26/05/652202605.db2.gz XFXOTDLDNFIFRF-HNNXBMFYSA-N 1 0 377.286 1.967 20 30 GDEDRO CC(C)[NH+]1CCC(N2CCN(S(=O)(=O)c3ccsc3C#N)CC2)CC1 ZINC000593569257 652216932 /nfs/dbraw/zinc/21/69/32/652216932.db2.gz WPZOELAKWDSSGJ-UHFFFAOYSA-N 1 0 382.555 1.799 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2C[C@@H]3CCC[C@]3(C[NH3+])C2)cc1Br ZINC000593766368 652247544 /nfs/dbraw/zinc/24/75/44/652247544.db2.gz HSQKIBCLLZKTBM-SJCJKPOMSA-N 1 0 391.269 1.847 20 30 GDEDRO CC[N@H+](C)C[C@H](O)CN1CCN([C@@H](C#N)c2ccc(Br)cc2)CC1 ZINC000593969177 652265231 /nfs/dbraw/zinc/26/52/31/652265231.db2.gz WQTONTHCRVAENS-ROUUACIJSA-N 1 0 395.345 1.944 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N[C@@H](C[NH3+])C(F)(F)F)cc1Br ZINC000594533035 652311734 /nfs/dbraw/zinc/31/17/34/652311734.db2.gz WYTOCODISBXHFD-VIFPVBQESA-N 1 0 379.136 1.265 20 30 GDEDRO CN1CC[C@H]([NH+]2CCC(Nc3cc(C#N)c(Br)cn3)CC2)C1=O ZINC000603393821 652709899 /nfs/dbraw/zinc/70/98/99/652709899.db2.gz ACUVNLCPRLKVLQ-AWEZNQCLSA-N 1 0 378.274 1.823 20 30 GDEDRO C=CCSCC[NH2+][C@H](C)c1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1 ZINC000772953784 654576707 /nfs/dbraw/zinc/57/67/07/654576707.db2.gz MQNUAFVCVIJCMI-CYBMUJFWSA-N 1 0 392.568 1.982 20 30 GDEDRO CC[NH+](CC)CCN1C(=O)C(=NN[C@@H](C)CO)c2cc(Br)ccc21 ZINC000749815671 654841360 /nfs/dbraw/zinc/84/13/60/654841360.db2.gz IBCPYBGKXYEGIP-LBPRGKRZSA-N 1 0 397.317 1.812 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)NC[C@@H](SCC(=O)OCC)C(F)(F)F)CC1 ZINC000828517956 654871516 /nfs/dbraw/zinc/87/15/16/654871516.db2.gz GXLUEEQWHPJFDP-CYBMUJFWSA-N 1 0 380.432 1.675 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)NC[C@H]1CC[N@H+](CCc2ccccc2)C1 ZINC000803644960 654981394 /nfs/dbraw/zinc/98/13/94/654981394.db2.gz XPMTUHXUCBMENT-MRXNPFEDSA-N 1 0 394.313 1.692 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)C(=O)Nc2ccc(Br)nc2OC)CC1 ZINC000789569528 655025850 /nfs/dbraw/zinc/02/58/50/655025850.db2.gz IZTGREFIFMLOKS-UHFFFAOYSA-N 1 0 397.273 1.558 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)c1cc(F)c(F)cc1I ZINC000834480976 655069757 /nfs/dbraw/zinc/06/97/57/655069757.db2.gz YOZIILQKQNJORC-KBUNVGBDSA-N 1 0 377.132 1.411 20 30 GDEDRO CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H]2C[NH2+]C[C@@H]2C#N)c1 ZINC000834505386 655071167 /nfs/dbraw/zinc/07/11/67/655071167.db2.gz KHJHPSGZCWXERE-XHDPSFHLSA-N 1 0 384.889 1.212 20 30 GDEDRO CC(Cn1cc(Br)ccc1=O)=NNC(=S)NCCC[NH+](C)C ZINC000761814546 655150144 /nfs/dbraw/zinc/15/01/44/655150144.db2.gz CPTJEVODMNGIKC-UHFFFAOYSA-N 1 0 388.335 1.403 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[N@@H+](C)C[C@H]2C(C)C)s1 ZINC000820172467 655404120 /nfs/dbraw/zinc/40/41/20/655404120.db2.gz VWHVIIOQTSYGKN-HNNXBMFYSA-N 1 0 385.555 1.554 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N(C)[C@H]2CC[N@@H+](C)C[C@H]2C)s1 ZINC000820231774 655405422 /nfs/dbraw/zinc/40/54/22/655405422.db2.gz HVVKKXKBCGPZRW-HIFRSBDPSA-N 1 0 385.555 1.554 20 30 GDEDRO N#Cc1ncc(Br)cc1N1CCC(O)(C[NH+]2CCOCC2)CC1 ZINC000853472454 655640314 /nfs/dbraw/zinc/64/03/14/655640314.db2.gz RNXXUWVZTYSCDD-UHFFFAOYSA-N 1 0 381.274 1.379 20 30 GDEDRO C=C(Cl)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CC[N@@H+](CCOC)C1 ZINC000865583330 655922375 /nfs/dbraw/zinc/92/23/75/655922375.db2.gz ATXSWWQMEITVSJ-ZIAGYGMSSA-N 1 0 375.897 1.859 20 30 GDEDRO C[NH+]1CCN(C2CCN(S(=O)(=O)c3ccc(C#N)c(Cl)c3)CC2)CC1 ZINC000867817651 656121332 /nfs/dbraw/zinc/12/13/32/656121332.db2.gz MMFVJTMOSVRWPX-UHFFFAOYSA-N 1 0 382.917 1.612 20 30 GDEDRO N#Cc1ccc(Br)c(C[NH2+][C@@H]2CCN(CCN3CCOCC3)C2)c1 ZINC000921747481 656405506 /nfs/dbraw/zinc/40/55/06/656405506.db2.gz PEVVMYGJXJKBBY-QGZVFWFLSA-N 1 0 393.329 1.817 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[C@H]3[C@@H]2CCC[N@H+]3C)s1 ZINC000874821459 656489324 /nfs/dbraw/zinc/48/93/24/656489324.db2.gz PGUGHCAMIWKYKF-GJZGRUSLSA-N 1 0 383.539 1.450 20 30 GDEDRO C=C(Cl)C[C@H]([NH3+])C(=O)N1CCC[C@H](NS(=O)(=O)c2cccc(F)c2)C1 ZINC000876645212 656621650 /nfs/dbraw/zinc/62/16/50/656621650.db2.gz HNYDXDOQONXDNH-ZFWWWQNUSA-N 1 0 389.880 1.565 20 30 GDEDRO N#CCCC[C@@H]([NH3+])C(=O)N1CCN(Cc2ccc(Br)cc2)C(=O)C1 ZINC000877123629 656654724 /nfs/dbraw/zinc/65/47/24/656654724.db2.gz MWNBKWZNQIPSHJ-OAHLLOKOSA-N 1 0 393.285 1.641 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)C[C@](O)(c2nc(C)cs2)C(F)(F)F)CC1 ZINC000928656724 656920571 /nfs/dbraw/zinc/92/05/71/656920571.db2.gz CGQPPJRDWNQRBP-HNNXBMFYSA-N 1 0 375.416 1.805 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)CC1 ZINC000928658446 656921140 /nfs/dbraw/zinc/92/11/40/656921140.db2.gz SKIAQAMODDVAKS-HNNXBMFYSA-N 1 0 381.523 1.115 20 30 GDEDRO CN1CC[C@H]([NH+]2CCC(Nc3ncc(C#N)cc3Br)CC2)C1=O ZINC000882476917 657129822 /nfs/dbraw/zinc/12/98/22/657129822.db2.gz MNVNOIPTCDLWQQ-AWEZNQCLSA-N 1 0 378.274 1.823 20 30 GDEDRO Cn1nnnc1CC[NH+]1C[C@H]2[C@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F ZINC000932945274 657232632 /nfs/dbraw/zinc/23/26/32/657232632.db2.gz UNZOICGCVVMZOE-BQBZGAKWSA-N 1 0 379.255 1.855 20 30 GDEDRO C[NH+](C)CCN1CCC(NC(=O)Nc2ccc(Br)c(C#N)n2)CC1 ZINC000883078746 657267904 /nfs/dbraw/zinc/26/79/04/657267904.db2.gz BKRFORWNWQRRKI-UHFFFAOYSA-N 1 0 395.305 1.863 20 30 GDEDRO C#CCN1CCC[C@@H]([NH2+]Cc2ccc(S(N)(=O)=O)c(Br)c2)C1 ZINC000886209763 657622966 /nfs/dbraw/zinc/62/29/66/657622966.db2.gz URPSHQLQWPFMQG-CYBMUJFWSA-N 1 0 386.315 1.284 20 30 GDEDRO C#CCN1CCC[C@@H]([NH2+]Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)C1 ZINC000886213441 657625885 /nfs/dbraw/zinc/62/58/85/657625885.db2.gz SVAFPFMRVGZRPJ-HUUCEWRRSA-N 1 0 384.933 1.392 20 30 GDEDRO C=C(CC[NH+](C)C)C(=O)N[C@@H](CO)c1ccccc1I ZINC000891321594 658222786 /nfs/dbraw/zinc/22/27/86/658222786.db2.gz HTWVZRCSEPRBHS-AWEZNQCLSA-N 1 0 388.249 1.949 20 30 GDEDRO C[NH+](C)CCOCCNS(=O)(=O)c1ccc(Br)c(C#N)c1 ZINC000907113535 659671374 /nfs/dbraw/zinc/67/13/74/659671374.db2.gz RMFZZWXXQQSRDT-UHFFFAOYSA-N 1 0 376.276 1.177 20 30 GDEDRO C[NH+](C)C[C@]1(O)CCCN(S(=O)(=O)c2c(C#N)sc3ccccc32)C1 ZINC000907313329 659725523 /nfs/dbraw/zinc/72/55/23/659725523.db2.gz IDBNYBDPLBKNDB-QGZVFWFLSA-N 1 0 379.507 1.850 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@@]2(C)C[NH+]3CCC2CC3)s1 ZINC000912375019 660034353 /nfs/dbraw/zinc/03/43/53/660034353.db2.gz GKWQCXRNCQYXOT-KRWDZBQOSA-N 1 0 383.539 1.355 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)c1cc(S(=O)(=O)NC(C)(C)C)ccc1Cl ZINC000913519840 660084930 /nfs/dbraw/zinc/08/49/30/660084930.db2.gz QRHDHXYDGIAUET-UHFFFAOYSA-N 1 0 385.917 1.712 20 30 GDEDRO Cc1cc(N2CCc3c(nnn3C)[C@@H]2COCC[NH+]2CCCC2)nc(C#N)n1 ZINC001164719986 720186106 /nfs/dbraw/zinc/18/61/06/720186106.db2.gz ZICXDTFJBOLJQX-INIZCTEOSA-N 1 0 382.472 1.001 20 30 GDEDRO COc1ccnc(N2CC[C@@H]3[C@H]2CCC(=O)N3CC2CC[NH+](C)CC2)c1C#N ZINC001164822105 720311221 /nfs/dbraw/zinc/31/12/21/720311221.db2.gz MVGILEDYCNYSNB-QZTJIDSGSA-N 1 0 383.496 1.873 20 30 GDEDRO N#Cc1nc(Cl)cnc1N1CC[C@@H]2[C@@H](C[C@H](Cn3cncn3)[N@@H+]2CC2CC2)C1 ZINC001164741201 720816597 /nfs/dbraw/zinc/81/65/97/720816597.db2.gz MGGGUWKTBSZKQG-ZMSDIMECSA-N 1 0 398.902 1.973 20 30 GDEDRO Cc1nc(C#N)cnc1N1CC[C@@H]2[C@@H](C[C@@H](Cn3cncn3)[N@@H+]2CC2CC2)C1 ZINC001164748895 720842538 /nfs/dbraw/zinc/84/25/38/720842538.db2.gz VCCALWXLXJEJDX-YTQUADARSA-N 1 0 378.484 1.628 20 30 GDEDRO COC(=O)c1cc(C#N)cnc1N1C[C@@H]2CC[N@H+](Cc3cnn(C)c3)C[C@H]2C1 ZINC001164764652 721232913 /nfs/dbraw/zinc/23/29/13/721232913.db2.gz PJBJVGBTVZYDAM-IRXDYDNUSA-N 1 0 380.452 1.432 20 30 GDEDRO CN1CC[NH+](C[C@@H]2CCC[C@]3(CCN(c4nnc(Cl)cc4C#N)C3)O2)CC1 ZINC001164887424 721395642 /nfs/dbraw/zinc/39/56/42/721395642.db2.gz IBULZJPWDKOFGY-QFBILLFUSA-N 1 0 390.919 1.767 20 30 GDEDRO C[NH+]1CCN(Cc2cn3c(n2)CN(c2ccc(C4(C#N)CCC4)cn2)CC3)CC1 ZINC001164793993 721513721 /nfs/dbraw/zinc/51/37/21/721513721.db2.gz ACTIMSZKGXGCQP-UHFFFAOYSA-N 1 0 391.523 1.991 20 30 GDEDRO C#CCN(C(=O)C1CC1)C1CC[NH+](Cc2ccc(F)c(-c3nn[nH]n3)c2)CC1 ZINC001573282247 946688601 /nfs/dbraw/zinc/68/86/01/946688601.db2.gz HJKQPNVBMSOPOZ-UHFFFAOYSA-N 1 0 382.443 1.842 20 30 GDEDRO C#CCN(C(=O)C#CC(C)C)C1CCN(c2cc[nH+]cc2-c2nn[nH]n2)CC1 ZINC001573283813 946727553 /nfs/dbraw/zinc/72/75/53/946727553.db2.gz VSGCOMUJOCLVIG-UHFFFAOYSA-N 1 0 377.452 1.352 20 30 GDEDRO C#CCO[C@@H](C)C(=O)N(C)C1CC([NH2+]Cc2ccc(-c3nn[nH]n3)cc2F)C1 ZINC001573285598 946782339 /nfs/dbraw/zinc/78/23/39/946782339.db2.gz JDCULUIJONRGTK-JQRITLKVSA-N 1 0 386.431 1.123 20 30 GDEDRO C#CCCCC(=O)N1C[C@@H](CNc2cc(C)[nH+]cc2-c2nn[nH]n2)[C@H](OCC)C1 ZINC001573285550 946782912 /nfs/dbraw/zinc/78/29/12/946782912.db2.gz ZLUDTGXYPRNMAX-CRAIPNDOSA-N 1 0 397.483 1.071 20 30 GDEDRO C#Cc1ccc(C(=O)N2C[C@@H](C)[C@@H]([NH2+]Cc3ccccc3-c3nn[nH]n3)C2)nc1 ZINC001573290519 946905349 /nfs/dbraw/zinc/90/53/49/946905349.db2.gz YJRAPLMVOGAQQL-KUHUBIRLSA-N 1 0 387.447 1.493 20 30 GDEDRO C#Cc1ccc(C(=O)N[C@@H]2C[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3)C[C@H]2C)nc1 ZINC001573290800 946909953 /nfs/dbraw/zinc/90/99/53/946909953.db2.gz PVVAMDNGPHPFQZ-AUUYWEPGSA-N 1 0 387.447 1.493 20 30 GDEDRO C=C(Br)C[NH2+][C@H](C)C[C@@H](C)NC(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001573292124 946927619 /nfs/dbraw/zinc/92/76/19/946927619.db2.gz OWXRPDLVFZFVCI-NXEZZACHSA-N 1 0 382.266 1.590 20 30 GDEDRO C=C(Br)C[NH2+][C@@H](CNC(=O)c1ccc(-c2nn[nH]n2)[nH]1)C1CC1 ZINC001573292589 946935406 /nfs/dbraw/zinc/93/54/06/946935406.db2.gz YJCJSXAXBLXTSF-LBPRGKRZSA-N 1 0 380.250 1.201 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)NCC1C[NH+](Cc2ccccc2-c2nn[nH]n2)C1 ZINC001573295437 947018028 /nfs/dbraw/zinc/01/80/28/947018028.db2.gz REKNCSNNUSNUQZ-ROUUACIJSA-N 1 0 382.468 1.396 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CC[C@]2(CC[N@H+](Cc3ccc(-c4nn[nH]n4)cc3F)C2)C1 ZINC001573566691 947028974 /nfs/dbraw/zinc/02/89/74/947028974.db2.gz FLABYRMBXVGDNI-DJJJIMSYSA-N 1 0 383.431 1.590 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC2(CC[N@H+](Cc3ccc(-c4nn[nH]n4)cc3)C2)CC1 ZINC001573567447 947043700 /nfs/dbraw/zinc/04/37/00/947043700.db2.gz NEWCWMMVKCDHOQ-OAHLLOKOSA-N 1 0 379.468 1.841 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@]12CCC[C@H]1[N@H+](Cc1ccc(-c3nn[nH]n3)cc1F)CC2 ZINC001573572038 947109641 /nfs/dbraw/zinc/10/96/41/947109641.db2.gz DHSIRPULNFDWME-FXHACXQTSA-N 1 0 383.431 1.779 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@@H](C[NH2+]Cc1ccc(-c2nn[nH]n2)c(F)c1)C1CCCC1 ZINC001573574375 947128691 /nfs/dbraw/zinc/12/86/91/947128691.db2.gz RNKYRWYHQKNJLI-PXAZEXFGSA-N 1 0 385.447 1.930 20 30 GDEDRO C[C@H](C#N)C(=O)NCCC1CC[NH+](Cc2cc(-c3nn[nH]n3)ccc2F)CC1 ZINC001573583164 947201645 /nfs/dbraw/zinc/20/16/45/947201645.db2.gz KJKWXVHFKRXGJI-CYBMUJFWSA-N 1 0 385.447 1.884 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N[C@@H]1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573309575 947203762 /nfs/dbraw/zinc/20/37/62/947203762.db2.gz KZFZJLOJXNVSFR-PXAZEXFGSA-N 1 0 376.486 1.336 20 30 GDEDRO C[C@H](C#N)C(=O)NCC[C@@H]1C[N@H+](Cc2ccc(-c3nn[nH]n3)cc2F)C[C@H]1C ZINC001573583472 947205745 /nfs/dbraw/zinc/20/57/45/947205745.db2.gz MMCDHUJVTPJDJC-UMVBOHGHSA-N 1 0 385.447 1.740 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N1CCC[C@@H]([N@H+](C)Cc2ccccc2-c2nn[nH]n2)C1 ZINC001573309996 947213115 /nfs/dbraw/zinc/21/31/15/947213115.db2.gz QUSPIRXGOPGPIG-OXQOHEQNSA-N 1 0 384.484 1.617 20 30 GDEDRO C[C@H](C#N)C(=O)NCCC1CC[NH+](Cc2cc(F)ccc2-c2nn[nH]n2)CC1 ZINC001573584453 947222658 /nfs/dbraw/zinc/22/26/58/947222658.db2.gz WDMORDVNXQTCAR-CYBMUJFWSA-N 1 0 385.447 1.884 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N1CCC[C@@H]([NH2+]Cc2ccc(F)c(-c3nn[nH]n3)c2)C1 ZINC001573310642 947226412 /nfs/dbraw/zinc/22/64/12/947226412.db2.gz YRMHRHVIYHHQPM-KUHUBIRLSA-N 1 0 388.447 1.414 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)NCC[C@@H](C)[NH2+]Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001573310851 947229626 /nfs/dbraw/zinc/22/96/26/947229626.db2.gz ZYSDIPSHKUZJDJ-KZULUSFZSA-N 1 0 376.436 1.317 20 30 GDEDRO C[C@@H](C#N)C(=O)NC[C@]12CCC[C@H]1[N@H+](Cc1cccc(-c3nn[nH]n3)c1)CC2 ZINC001573586054 947274527 /nfs/dbraw/zinc/27/45/27/947274527.db2.gz YLXQGOSMVUCPDN-JNAXZKDPSA-N 1 0 379.468 1.887 20 30 GDEDRO C=CCCOCC(=O)N[C@@]1(C)CC[N@H+](Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573336045 947498739 /nfs/dbraw/zinc/49/87/39/947498739.db2.gz HKJIVNONZJPCFD-KRWDZBQOSA-N 1 0 376.486 1.602 20 30 GDEDRO C=CCCO[C@H](C)C(=O)N1CCC[C@@H]1CN(C)c1cc[nH+]cc1-c1nn[nH]n1 ZINC001573336237 947503072 /nfs/dbraw/zinc/50/30/72/947503072.db2.gz LJLYKHCNGGXYBA-HUUCEWRRSA-N 1 0 385.472 1.670 20 30 GDEDRO C=CCOCC(=O)N[C@H]1CCC[C@@H]1C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1F ZINC001573343626 947562635 /nfs/dbraw/zinc/56/26/35/947562635.db2.gz RCWRTDQKROOFAA-WBVHZDCISA-N 1 0 388.447 1.583 20 30 GDEDRO C=CCOCC(=O)N1CCC[C@H]([C@@H](C)[NH2+]Cc2cccc(-c3nn[nH]n3)c2)C1 ZINC001573344165 947569146 /nfs/dbraw/zinc/56/91/46/947569146.db2.gz XRNSTVMOPDLQGP-QAPCUYQASA-N 1 0 384.484 1.786 20 30 GDEDRO C=CCOCCCC(=O)N1CC[C@@H](CNc2cc(C)[nH+]cc2-c2nn[nH]n2)C1 ZINC001573347341 947572091 /nfs/dbraw/zinc/57/20/91/947572091.db2.gz CJGHOMWNHZMDRR-HNNXBMFYSA-N 1 0 385.472 1.235 20 30 GDEDRO C[C@H](NC(=O)C#CC1CC1)[C@@H]1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001575248098 949058556 /nfs/dbraw/zinc/05/85/56/949058556.db2.gz NIZHPLOLRMIFTP-HNAYVOBHSA-N 1 0 378.480 1.997 20 30 GDEDRO C[C@H]1[C@H]([NH2+]Cc2ccc(-c3nn[nH]n3)s2)CCN1C(=O)c1c[nH]c(C#N)c1 ZINC001575907389 950332510 /nfs/dbraw/zinc/33/25/10/950332510.db2.gz NVZCCOCIPLDRDI-IINYFYTJSA-N 1 0 382.453 1.521 20 30 GDEDRO C[C@@H]1[C@@H]([NH2+]Cc2ccccc2C#N)CCN1C(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001575914826 950504684 /nfs/dbraw/zinc/50/46/84/950504684.db2.gz WHCHQISYOCHYJY-DOMZBBRYSA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@@H]1C[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)C[C@H]1NC(=O)c1cc(C#N)c[nH]1 ZINC001571119837 952495422 /nfs/dbraw/zinc/49/54/22/952495422.db2.gz GLMXPXIDQNTNKL-SJKOYZFVSA-N 1 0 376.424 1.317 20 30 GDEDRO N#Cc1ccccc1C[NH2+]C1CCN(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)CC1 ZINC001571120678 952507234 /nfs/dbraw/zinc/50/72/34/952507234.db2.gz PGFAUKIXOLJFAR-UHFFFAOYSA-N 1 0 376.424 1.461 20 30 GDEDRO C[C@@H]1[C@@H]([NH2+]Cc2ccccc2C#N)CCN1C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001571121053 952514105 /nfs/dbraw/zinc/51/41/05/952514105.db2.gz VOKBJHWEZMPLRI-WBMJQRKESA-N 1 0 376.424 1.459 20 30 GDEDRO CN(C(=O)c1c[nH]c(-c2nn[nH]n2)c1)[C@@H]1CC[N@H+](Cc2ccc(C#N)cc2)C1 ZINC001571121159 952515659 /nfs/dbraw/zinc/51/56/59/952515659.db2.gz XAKPKNXTTKHZIE-MRXNPFEDSA-N 1 0 376.424 1.413 20 30 GDEDRO C#CCOc1ccc(Br)cc1C[NH2+]CCC(=O)N1CCOCC1 ZINC000048786447 530670915 /nfs/dbraw/zinc/67/09/15/530670915.db2.gz LTBVSWYJOUAAJS-UHFFFAOYSA-N 1 0 381.270 1.800 20 30 GDEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)Nc2cccnc2Br)CC1 ZINC000179668972 530746870 /nfs/dbraw/zinc/74/68/70/530746870.db2.gz XRBOXRBIEXKFRU-UHFFFAOYSA-N 1 0 381.274 1.939 20 30 GDEDRO CN(CCN(C)S(=O)(=O)c1cccc(Cl)c1C#N)C1CC[NH+](C)CC1 ZINC000181061910 530777704 /nfs/dbraw/zinc/77/77/04/530777704.db2.gz SNJMFPJLHSIDHC-UHFFFAOYSA-N 1 0 384.933 1.858 20 30 GDEDRO C#CCNC(=O)CN1CCCN(C(=O)c2ccc(Br)cc2O)CC1 ZINC000104133078 530837869 /nfs/dbraw/zinc/83/78/69/530837869.db2.gz BYGVQLSRHXIWLN-UHFFFAOYSA-N 1 0 394.269 1.052 20 30 GDEDRO C[NH+]=C(NCCN1CCOCC1)NCc1cc2c(c(Br)c1)OCO2 ZINC000261990816 531104192 /nfs/dbraw/zinc/10/41/92/531104192.db2.gz LSOMKRJKMCYKNC-UHFFFAOYSA-N 1 0 399.289 1.175 20 30 GDEDRO C[NH+]=C(NC[C@@H](O)c1cc(Cl)cc(Cl)c1)NC[C@H]1CCS(=O)(=O)C1 ZINC000261927678 531103086 /nfs/dbraw/zinc/10/30/86/531103086.db2.gz LEDWCPBGKXPXAK-QMTHXVAHSA-N 1 0 394.324 1.627 20 30 GDEDRO C[NH+]=C(NCC(=O)N(C)C)N[C@@H]1CCN(c2ccc(Br)cc2)C1 ZINC000262265757 531114445 /nfs/dbraw/zinc/11/44/45/531114445.db2.gz FTLQUTOKCRMVFJ-CYBMUJFWSA-N 1 0 382.306 1.281 20 30 GDEDRO CC[NH+]=C(NCCc1nc(C(F)(F)F)cs1)N1CCN(C(C)=O)CC1 ZINC000262813232 531131917 /nfs/dbraw/zinc/13/19/17/531131917.db2.gz VVXWWHZKCFYXPF-UHFFFAOYSA-N 1 0 377.436 1.834 20 30 GDEDRO C=CCOc1ccc(C[NH2+]CCNS(=O)(=O)c2sc(=O)[nH]c2C)cc1 ZINC000482520690 531399610 /nfs/dbraw/zinc/39/96/10/531399610.db2.gz UQYUVIOBDGBGSP-UHFFFAOYSA-N 1 0 383.495 1.790 20 30 GDEDRO N#Cc1cc(Br)ccc1C(=O)NCCC[N@H+]1CCC[C@H](C(N)=O)C1 ZINC000448874639 531461726 /nfs/dbraw/zinc/46/17/26/531461726.db2.gz ONNBRTCRVBKLJG-LBPRGKRZSA-N 1 0 393.285 1.638 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2CCC[C@@H](CC[NH3+])C2)ccc1Br ZINC000415689450 531514189 /nfs/dbraw/zinc/51/41/89/531514189.db2.gz MPTDHLJWAKCZFY-NSHDSACASA-N 1 0 379.258 1.847 20 30 GDEDRO C[C@H]1CCN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C[C@@H]1C[NH3+] ZINC000415854697 531543831 /nfs/dbraw/zinc/54/38/31/531543831.db2.gz XBTHRBVLLLSPDK-JQWIXIFHSA-N 1 0 379.258 1.703 20 30 GDEDRO C[N@@H+]1C[C@H]2CCN(C(=O)C(=O)Nc3ccc(C#N)c(Br)c3)[C@H]2C1 ZINC000590282694 531688269 /nfs/dbraw/zinc/68/82/69/531688269.db2.gz WNVWDXISQXUKOQ-RISCZKNCSA-N 1 0 377.242 1.422 20 30 GDEDRO C[C@@H](NS(=O)(=O)c1cc(Br)ccc1C#N)[C@H]1CN(C)CCO1 ZINC000591327005 531715075 /nfs/dbraw/zinc/71/50/75/531715075.db2.gz WKXGHWAANHKTMP-ZWNOBZJWSA-N 1 0 388.287 1.318 20 30 GDEDRO C[NH+](C)C[C@@]1(O)CCCN(C(=O)COc2cccc(Br)c2C#N)C1 ZINC000597586410 531948796 /nfs/dbraw/zinc/94/87/96/531948796.db2.gz LWUILBQKTQTIAU-KRWDZBQOSA-N 1 0 396.285 1.615 20 30 GDEDRO N#CC1(C[C@@H](O)C[NH2+]CCn2cc(Br)ccc2=O)CCOCC1 ZINC000600738920 532052995 /nfs/dbraw/zinc/05/29/95/532052995.db2.gz MJRKMVAVUUGHRK-CQSZACIVSA-N 1 0 384.274 1.272 20 30 GDEDRO N#Cc1cncc(S(=O)(=O)NCC2([NH+]3CCSCC3)CCCCC2)c1 ZINC000579767745 532068254 /nfs/dbraw/zinc/06/82/54/532068254.db2.gz XFEKVSIGGIOHKI-UHFFFAOYSA-N 1 0 380.539 1.983 20 30 GDEDRO CCCO[C@@H]1CCCN(CC(=O)NC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1 ZINC000329154068 532097166 /nfs/dbraw/zinc/09/71/66/532097166.db2.gz AKHAZQCYZWJVIA-ZIAGYGMSSA-N 1 0 375.491 1.325 20 30 GDEDRO CC[C@@H](C#N)Oc1cccc(C[NH2+]C[C@@H]2CNc3c(-c4nn[nH]n4)cnn3C2)c1 ZINC000736308449 598877097 /nfs/dbraw/zinc/87/70/97/598877097.db2.gz DMMLPTHXXYJNEC-CABCVRRESA-N 1 0 393.455 1.576 20 30 GDEDRO C=CC[N@H+](CCN1C(=O)NC2(CCCC2)C1=O)Cc1cccc(-c2nn[nH]n2)c1 ZINC000735419439 599129870 /nfs/dbraw/zinc/12/98/70/599129870.db2.gz TUHUUAMAPKLBGR-UHFFFAOYSA-N 1 0 395.467 1.719 20 30 GDEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)Nc2cccc(-c3nn[nH]n3)c2C)CC1 ZINC000819722536 607275162 /nfs/dbraw/zinc/27/51/62/607275162.db2.gz MCMBUAJFBQAUKZ-UHFFFAOYSA-N 1 0 383.456 1.270 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)C(=O)Nc2ccc(-c3nn[nH]n3)c(Cl)c2)CC1 ZINC000735425795 598361747 /nfs/dbraw/zinc/36/17/47/598361747.db2.gz HFDMWZVCVRIRHE-UHFFFAOYSA-N 1 0 389.847 1.225 20 30 GDEDRO C#Cc1ccc(C(=O)N(CC[NH+](C)C)Cc2cccc(-c3nn[nH]n3)c2)cn1 ZINC000735389401 598749351 /nfs/dbraw/zinc/74/93/51/598749351.db2.gz BLKLELQDDWRCCM-UHFFFAOYSA-N 1 0 375.436 1.447 20 30 GDEDRO C#CCOc1ccc(C(=O)Nc2n[nH]c(CCC[NH2+]C)c2-c2nn[nH]n2)cc1 ZINC000823855847 608019885 /nfs/dbraw/zinc/01/98/85/608019885.db2.gz BNUXZNNXEOTYMU-UHFFFAOYSA-N 1 0 380.412 1.006 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)Nc2nc3cc(-c4nn[nH]n4)ccc3n2CC)CC1 ZINC000823850764 608173413 /nfs/dbraw/zinc/17/34/13/608173413.db2.gz SKDSLJSHTUIHPU-UHFFFAOYSA-N 1 0 378.440 1.520 20 30 GDEDRO O=C(NCC[NH2+][C@H]1CCCc2cc(-c3nn[nH]n3)ccc21)C1N=CC=CC1=O ZINC000826477692 608521686 /nfs/dbraw/zinc/52/16/86/608521686.db2.gz JHWXFVGVIFQPKD-DXQAYGFFSA-N 1 0 379.424 1.360 20 30 GDEDRO C[C@@H](CNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1)[NH+]1CCCC1 ZINC000550606807 650595412 /nfs/dbraw/zinc/59/54/12/650595412.db2.gz ZCVYPUMFPXECMR-NSHDSACASA-N 1 0 379.258 1.860 20 30 GDEDRO COC[C@]1(CNS(=O)(=O)c2cccc(Br)c2C#N)CCC[NH2+]1 ZINC000567862026 650924793 /nfs/dbraw/zinc/92/47/93/650924793.db2.gz GTZXFSAHVIRHKN-CQSZACIVSA-N 1 0 388.287 1.368 20 30 GDEDRO CC[NH+]=C(NCc1cccc(S(=O)(=O)NC)c1)N1CCSC(C)(C)C1 ZINC000125018123 644711265 /nfs/dbraw/zinc/71/12/65/644711265.db2.gz KAUKKCHHHSBNIO-UHFFFAOYSA-N 1 0 384.571 1.888 20 30 GDEDRO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N1CCS[C@H](C(C)C)C1 ZINC000261660469 645115022 /nfs/dbraw/zinc/11/50/22/645115022.db2.gz AZBCNICDGAPOLI-AWEZNQCLSA-N 1 0 394.632 1.014 20 30 GDEDRO C[NH+]=C(NCCNS(=O)(=O)c1ccc(C)cc1)N1CCSC(C)(C)C1 ZINC000261642266 645115059 /nfs/dbraw/zinc/11/50/59/645115059.db2.gz AIFOTWCKKQNTSB-UHFFFAOYSA-N 1 0 384.571 1.676 20 30 GDEDRO CC[C@@H]1CN(C(NC[C@@H]2CCS(=O)(=O)C2)=[NH+]C[C@H]2CCCO2)CCS1 ZINC000262334427 645128001 /nfs/dbraw/zinc/12/80/01/645128001.db2.gz BPLUYZLXEVLGPP-ARFHVFGLSA-N 1 0 389.587 1.373 20 30 GDEDRO C[C@@H]1CN(C(=[NH2+])NCCc2ccc(I)s2)CCO1 ZINC000262451691 645130926 /nfs/dbraw/zinc/13/09/26/645130926.db2.gz KAGICTCAIUBVIV-SECBINFHSA-N 1 0 379.267 1.931 20 30 GDEDRO C[C@H](O)[C@@H]1CCN(C(NCc2cccs2)=[NH+]C[C@H]2CCS(=O)(=O)C2)C1 ZINC000262457520 645131390 /nfs/dbraw/zinc/13/13/90/645131390.db2.gz WYFRBSJPYJFLRN-RRFJBIMHSA-N 1 0 385.555 1.331 20 30 GDEDRO CC(C)CS(=O)(=O)N1CCC(NC(=O)[C@@H](C)N2CCSCC2)CC1 ZINC000329389523 645310289 /nfs/dbraw/zinc/31/02/89/645310289.db2.gz UNFUEMBIXYTFPV-CQSZACIVSA-N 1 0 377.576 1.830 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)N1CC[NH2+][C@H](C)C1 ZINC000423242094 646121758 /nfs/dbraw/zinc/12/17/58/646121758.db2.gz YKRMLVYLRAOODT-GFCCVEGCSA-N 1 0 398.276 1.923 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)Nc2nc3cc(Br)ccn3n2)CC1 ZINC000455841050 647390000 /nfs/dbraw/zinc/39/00/00/647390000.db2.gz JJAJYBBDAIGGGH-UHFFFAOYSA-N 1 0 379.262 2.264 20 30 GDEDRO C[NH+](C)[C@H](CNC(=O)C(=O)Nc1ccc(C#N)c(Br)c1)C1CC1 ZINC000498689613 648065286 /nfs/dbraw/zinc/06/52/86/648065286.db2.gz UXRSAKFEGDUZFJ-CQSZACIVSA-N 1 0 379.258 1.716 20 30 GDEDRO C=CCc1ccccc1OC[C@@H](O)C[NH2+]Cc1ccc(S(N)(=O)=O)s1 ZINC000577501021 651733554 /nfs/dbraw/zinc/73/35/54/651733554.db2.gz SEXMFWNTOFKYDP-AWEZNQCLSA-N 1 0 382.507 1.654 20 30 GDEDRO CC(C)[C@H]1CN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC[NH2+]1 ZINC000591303488 652160358 /nfs/dbraw/zinc/16/03/58/652160358.db2.gz AUSIBDOHRUYSFM-CQSZACIVSA-N 1 0 379.258 1.716 20 30 GDEDRO COC(=O)c1cc(C#N)ccc1S(=O)(=O)N1C[C@H](SC)[C@@H]([NH+](C)C)C1 ZINC000593571544 652217969 /nfs/dbraw/zinc/21/79/69/652217969.db2.gz UTYKFWXUIYTWOH-KBPBESRZSA-N 1 0 383.495 1.011 20 30 GDEDRO C[C@H](O)C[N@@H+]1CCN(C(=O)Cc2ccc(Br)cc2C#N)[C@H](C)C1 ZINC000593618184 652225026 /nfs/dbraw/zinc/22/50/26/652225026.db2.gz HCNBYRXXWLNQBE-OLZOCXBDSA-N 1 0 380.286 1.777 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2CCCCC[C@@H]([NH3+])C2)cc1Br ZINC000601570757 652594706 /nfs/dbraw/zinc/59/47/06/652594706.db2.gz IYNHNICKZIXIFV-GFCCVEGCSA-N 1 0 379.258 1.989 20 30 GDEDRO C=CCOc1c(Cl)cc(C[NH2+]CCNS(=O)(=O)N(C)C)cc1OC ZINC000628274542 653095142 /nfs/dbraw/zinc/09/51/42/653095142.db2.gz BSOBVMJHIHPXTD-UHFFFAOYSA-N 1 0 377.894 1.399 20 30 GDEDRO C=CC[C@]1(C(=O)NCCNC(=O)c2ccc(Br)cn2)CCC[NH2+]1 ZINC000662849106 654307715 /nfs/dbraw/zinc/30/77/15/654307715.db2.gz BGUICCNPOFDQGE-MRXNPFEDSA-N 1 0 381.274 1.388 20 30 GDEDRO C#CCSCCNC(=O)C(=O)Nc1ccc(OCC[NH+](C)C)c(Cl)c1 ZINC000740518349 654670143 /nfs/dbraw/zinc/67/01/43/654670143.db2.gz DVSVDVKMRDXHTN-UHFFFAOYSA-N 1 0 383.901 1.702 20 30 GDEDRO C=CCOCC[NH2+][C@@H](C)c1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1 ZINC000780746091 654792411 /nfs/dbraw/zinc/79/24/11/654792411.db2.gz VVHMBONZGNFNQF-ZDUSSCGKSA-N 1 0 376.500 1.265 20 30 GDEDRO C=C(C[NH+](C)C)C(=O)NC[C@@H](Oc1ccc(Br)cc1)C(=O)OC ZINC000803764638 654983533 /nfs/dbraw/zinc/98/35/33/654983533.db2.gz KQDGANUJHRZNBS-CQSZACIVSA-N 1 0 385.258 1.604 20 30 GDEDRO C#CC[N@H+]1CCC[C@@H]1COC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1 ZINC000756545985 655022057 /nfs/dbraw/zinc/02/20/57/655022057.db2.gz XWFLNERRMDMCNQ-DZGCQCFKSA-N 1 0 384.885 1.648 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@@H]1NC(=O)c1cc(Cl)ccc1I ZINC000834520950 655071687 /nfs/dbraw/zinc/07/16/87/655071687.db2.gz ABLSJFNOOSGTJE-CPCISQLKSA-N 1 0 375.597 1.786 20 30 GDEDRO C#CC[N@@H+](C)CCCNS(=O)(=O)c1cc(C(=O)OC)c(Cl)cc1F ZINC000815083252 655286250 /nfs/dbraw/zinc/28/62/50/655286250.db2.gz TZARMWFQCNSOQI-UHFFFAOYSA-N 1 0 376.837 1.499 20 30 GDEDRO C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1ccc(OC)cc1Br ZINC000815861636 655306847 /nfs/dbraw/zinc/30/68/47/655306847.db2.gz RGRIYGCIYPAYQC-UHFFFAOYSA-N 1 0 382.258 1.468 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@@H]1NC(=O)Nc1cc(Br)ccc1-n1cccn1 ZINC000841113694 655308926 /nfs/dbraw/zinc/30/89/26/655308926.db2.gz UWWNPCLBMOEYCH-GWCFXTLKSA-N 1 0 375.230 1.868 20 30 GDEDRO COC(=O)c1cc(NC(=O)N[C@@H]2C[NH2+]C[C@@H]2C#N)c(C)cc1Br ZINC000841239222 655316664 /nfs/dbraw/zinc/31/66/64/655316664.db2.gz XIIDNMVRNRIBFZ-TVQRCGJNSA-N 1 0 381.230 1.777 20 30 GDEDRO CN(C)c1ccc(C(N)=[NH+]OCc2ccc(S(=O)(=O)N(C)C)s2)cc1 ZINC000818076010 655365681 /nfs/dbraw/zinc/36/56/81/655365681.db2.gz BDQPXFGZCZATMJ-UHFFFAOYSA-N 1 0 382.511 1.902 20 30 GDEDRO C=CCS(=O)(=O)CC[NH2+]CCC(=O)Nc1cccc(Br)c1 ZINC000819221649 655388192 /nfs/dbraw/zinc/38/81/92/655388192.db2.gz GNRIATLPXXXNMG-UHFFFAOYSA-N 1 0 375.288 1.968 20 30 GDEDRO C=CCS(=O)(=O)CC[NH2+]C[C@@H](O)COc1cc(F)cc(Br)c1 ZINC000819221716 655388316 /nfs/dbraw/zinc/38/83/16/655388316.db2.gz HSNAHBWHHKYZDC-CYBMUJFWSA-N 1 0 396.278 1.518 20 30 GDEDRO C=CCNS(=O)(=O)c1cc(C(=O)N[C@H]2C[NH2+]CCC2(F)F)ccc1F ZINC000843483384 655396591 /nfs/dbraw/zinc/39/65/91/655396591.db2.gz IOTNLBKRKGZHLL-ZDUSSCGKSA-N 1 0 377.388 1.017 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N(C)[C@H]2CC[N@H+](C)[C@H](C)C2)s1 ZINC000820242596 655406023 /nfs/dbraw/zinc/40/60/23/655406023.db2.gz WBDBWKQRBYTRPZ-KGLIPLIRSA-N 1 0 385.555 1.696 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2C[C@H](C)[N@H+](CC)C[C@@H]2C)s1 ZINC000821441391 655430027 /nfs/dbraw/zinc/43/00/27/655430027.db2.gz CFIQCWDFVSBYNQ-KBPBESRZSA-N 1 0 385.555 1.696 20 30 GDEDRO C[NH+]=C(NCCN1CCOCC1)NC[C@@H](C)Oc1ccc(Br)cc1 ZINC000849087349 655517268 /nfs/dbraw/zinc/51/72/68/655517268.db2.gz AMQFSDMRBHCXQB-CQSZACIVSA-N 1 0 399.333 1.714 20 30 GDEDRO C#CCN(c1nc(N)[nH+]c(N)n1)[C@@H]1CCOc2ccc(Br)cc21 ZINC000858410065 655747843 /nfs/dbraw/zinc/74/78/43/655747843.db2.gz LNZQDMYIQVDFAA-LLVKDONJSA-N 1 0 375.230 1.762 20 30 GDEDRO C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1ccc(Br)cc1OC ZINC000873896327 656427138 /nfs/dbraw/zinc/42/71/38/656427138.db2.gz SDMAJBNCHLLJQG-UHFFFAOYSA-N 1 0 382.258 1.468 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@@H]2CC[N@@H+]3CCCC[C@@H]23)s1 ZINC000874050493 656439179 /nfs/dbraw/zinc/43/91/79/656439179.db2.gz RIOPWWKANITCDK-CABCVRRESA-N 1 0 383.539 1.498 20 30 GDEDRO C[N@@H+]1CCC[C@@H]2[C@@H]1CCN2C(=O)C(=O)Nc1ccc(Br)c(C#N)c1 ZINC000874366740 656465487 /nfs/dbraw/zinc/46/54/87/656465487.db2.gz IQQGETKTTIMQAM-LSDHHAIUSA-N 1 0 391.269 1.954 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)c2cc3c(cc2Br)NC(=O)CO3)CC1 ZINC000928653853 656920433 /nfs/dbraw/zinc/92/04/33/656920433.db2.gz CVHJMCVCCNZLIG-UHFFFAOYSA-N 1 0 392.253 1.607 20 30 GDEDRO COCC[N@H+](C)CCN1C[C@@H](Nc2ncc(C#N)cc2Br)CC1=O ZINC000882476584 657129642 /nfs/dbraw/zinc/12/96/42/657129642.db2.gz IXUNTDWEKYRZJX-ZDUSSCGKSA-N 1 0 396.289 1.307 20 30 GDEDRO N#Cc1ccc(Br)c(C[NH+]2CCC3(CC2)C[C@@H](O)CNC3=O)c1 ZINC000932834571 657226907 /nfs/dbraw/zinc/22/69/07/657226907.db2.gz FGEKMKSBFLQIIE-CQSZACIVSA-N 1 0 378.270 1.784 20 30 GDEDRO N#C[C@H]1C[NH2+]CC12CC(C(=O)NCC(=O)Nc1ccc(Br)cc1)C2 ZINC000884096566 657324522 /nfs/dbraw/zinc/32/45/22/657324522.db2.gz ZFCVVXUHYMWXQT-JKGQDXBKSA-N 1 0 391.269 1.643 20 30 GDEDRO CO[C@@H]1CN(c2snc(Cl)c2C#N)C[C@H]1NC(=O)[C@@H]1CC[N@H+](C)[C@@H]1C ZINC001043012054 657759167 /nfs/dbraw/zinc/75/91/67/657759167.db2.gz SRIOJEPOVLIMMU-FPQZTECRSA-N 1 0 383.905 1.328 20 30 GDEDRO N#Cc1cc(S(=O)(=O)N[C@@H]2C[NH2+]CCC2(F)F)ccc1Br ZINC000903499493 659319410 /nfs/dbraw/zinc/31/94/10/659319410.db2.gz KMAQIIKYJHYDHP-LLVKDONJSA-N 1 0 380.214 1.596 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)N[C@@H]1C[NH2+]C[C@H]1C ZINC000911374249 660005919 /nfs/dbraw/zinc/00/59/19/660005919.db2.gz OCLCNCCXCUHJOJ-IAQYHMDHSA-N 1 0 398.276 1.827 20 30 GDEDRO C[NH+]1CCC(N(CCO)C(=O)Cc2ccc(Br)cc2C#N)CC1 ZINC000911945877 660022315 /nfs/dbraw/zinc/02/23/15/660022315.db2.gz KWONAILLULQWSG-UHFFFAOYSA-N 1 0 380.286 1.778 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)[C@H]1CCN(c2ccccc2Br)C1=O ZINC000913516877 660084946 /nfs/dbraw/zinc/08/49/46/660084946.db2.gz KCJIWEPOZXTZIR-CYBMUJFWSA-N 1 0 378.270 1.483 20 30 GDEDRO COc1ncc(S(=O)(=O)N(CC[NH+](C)C)Cc2cccc(C#N)c2)s1 ZINC000913991944 660109146 /nfs/dbraw/zinc/10/91/46/660109146.db2.gz KDTLJMPSYOYBMN-UHFFFAOYSA-N 1 0 380.495 1.776 20 30 GDEDRO N#Cc1cnc(N2CC[C@@H]3[C@H](C[C@@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)c(C#N)c1 ZINC001164744981 720820379 /nfs/dbraw/zinc/82/03/79/720820379.db2.gz VTVAREWTGHTBGP-HSALFYBXSA-N 1 0 388.479 1.796 20 30 GDEDRO CCc1nc(C#N)c(C#N)nc1N1CC[N@@H+]2C[C@@H](OCc3cccnc3)C[C@H]2C1 ZINC001164878622 721179537 /nfs/dbraw/zinc/17/95/37/721179537.db2.gz QRZLIEPIIOXPJK-IRXDYDNUSA-N 1 0 389.463 1.657 20 30 GDEDRO CN(C)C(=O)C[N@@H+]1CCOCC2(CCN(c3ccc(Cl)c(C#N)n3)CC2)C1 ZINC001164869369 721263448 /nfs/dbraw/zinc/26/34/48/721263448.db2.gz LXUJHYUDJABIIT-UHFFFAOYSA-N 1 0 391.903 1.614 20 30 GDEDRO CN1CC[NH+](C[C@@H]2CCC[C@@]3(CCN(c4nnc(Cl)cc4C#N)C3)O2)CC1 ZINC001164887422 721395112 /nfs/dbraw/zinc/39/51/12/721395112.db2.gz IBULZJPWDKOFGY-LPHOPBHVSA-N 1 0 390.919 1.767 20 30 GDEDRO CCc1nc(C#N)c(C#N)nc1N1CCCC12CC[NH+](CC(=O)N(C)C)CC2 ZINC001165012850 721749301 /nfs/dbraw/zinc/74/93/01/721749301.db2.gz OYPBBAZPXXBMSY-UHFFFAOYSA-N 1 0 381.484 1.305 20 30 GDEDRO C=C(Cl)C[N@@H+]1C[C@@H]2[C@@H](C1)[C@@H]1CC[C@H]2CN1C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001571285438 945917269 /nfs/dbraw/zinc/91/72/69/945917269.db2.gz DOSQWGZFSHAKGY-ZIEJDFEHSA-N 1 0 387.875 1.730 20 30 GDEDRO C#CCCCCC(=O)N[C@H]1CC[N@@H+](Cc2cccc(-c3nn[nH]n3)c2)C[C@H]1O ZINC001573283211 946710025 /nfs/dbraw/zinc/71/00/25/946710025.db2.gz GFIOGZISQDIDST-ZWKOTPCHSA-N 1 0 382.468 1.112 20 30 GDEDRO C#CCC1(C(=O)N[C@@H](C)CCNc2cc[nH+]cc2-c2nn[nH]n2)CCCCC1 ZINC001573285136 946768016 /nfs/dbraw/zinc/76/80/16/946768016.db2.gz SLDXDNBWSFWZDI-HNNXBMFYSA-N 1 0 381.484 1.964 20 30 GDEDRO C#CCO[C@@H](C)C(=O)N1CCC[C@H]1C[N@H+](C)Cc1ccc(-c2nn[nH]n2)cc1 ZINC001573285743 946788187 /nfs/dbraw/zinc/78/81/87/946788187.db2.gz MPQDARQBCWAMOX-YJBOKZPZSA-N 1 0 382.468 1.328 20 30 GDEDRO C#CCO[C@@H](C)C(=O)NCC1([NH2+]Cc2ccccc2-c2nn[nH]n2)CCCC1 ZINC001573286502 946809761 /nfs/dbraw/zinc/80/97/61/946809761.db2.gz CRSIMLPNJYLGKT-HNNXBMFYSA-N 1 0 382.468 1.424 20 30 GDEDRO C#CCOCCC(=O)N1CCC[C@@H]([N@H+](C)Cc2ccccc2-c2nn[nH]n2)C1 ZINC001573287423 946835220 /nfs/dbraw/zinc/83/52/20/946835220.db2.gz NIUOOTJXDCYTOM-QGZVFWFLSA-N 1 0 382.468 1.329 20 30 GDEDRO C=C(Br)C[NH2+]C1(CNC(=O)c2c[nH]c(-c3nn[nH]n3)c2)CCC1 ZINC001573291676 946922479 /nfs/dbraw/zinc/92/24/79/946922479.db2.gz HYFWQKJEVWYDAP-UHFFFAOYSA-N 1 0 380.250 1.346 20 30 GDEDRO C#Cc1cncc(C(=O)N[C@@H]2C[N@@H+](Cc3cccc(-c4nn[nH]n4)c3)C[C@H]2C)c1 ZINC001573292495 946934449 /nfs/dbraw/zinc/93/44/49/946934449.db2.gz WISOEJCTJPANQM-AUUYWEPGSA-N 1 0 387.447 1.493 20 30 GDEDRO C=C(Br)C[NH2+]C[C@H]1CCCN1C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001573292710 946938287 /nfs/dbraw/zinc/93/82/87/946938287.db2.gz ACAYJUFUOYMFIX-LLVKDONJSA-N 1 0 380.250 1.298 20 30 GDEDRO C=C(Br)C[NH2+]C[C@@H]1CCN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001573293045 946947330 /nfs/dbraw/zinc/94/73/30/946947330.db2.gz KMUUSNLLVAAFIS-JTQLQIEISA-N 1 0 380.250 1.155 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC([C@H](C)[NH2+]Cc2ccc(-c3nn[nH]n3)cc2F)CC1 ZINC001573563705 946985454 /nfs/dbraw/zinc/98/54/54/946985454.db2.gz CIESTQOPQXSBDP-OLZOCXBDSA-N 1 0 385.447 1.882 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)NC[C@H](C)[N@H+](C)Cc1ccc(-c2nn[nH]n2)cc1 ZINC001573294417 946988318 /nfs/dbraw/zinc/98/83/18/946988318.db2.gz FJXYGCYIFLZPRB-WBAXXEDZSA-N 1 0 384.484 1.784 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)NC[C@@H]([NH2+]Cc1ccc(-c2nn[nH]n2)cc1)C1CC1 ZINC001573294548 946991904 /nfs/dbraw/zinc/99/19/04/946991904.db2.gz HKSGWYIVRSFIMV-OTWHNJEPSA-N 1 0 396.495 1.832 20 30 GDEDRO C=C1CCC(C(=O)N2CC[C@H](CNc3cc(C)[nH+]cc3-c3nn[nH]n3)C2)CC1 ZINC001573296498 947048618 /nfs/dbraw/zinc/04/86/18/947048618.db2.gz SWUMZWBMGBXLDG-OAHLLOKOSA-N 1 0 381.484 1.999 20 30 GDEDRO C=C1CC(C)(C(=O)NC[C@]2(O)CC[N@H+](Cc3ccc(-c4nn[nH]n4)cc3)C2)C1 ZINC001573300334 947109393 /nfs/dbraw/zinc/10/93/93/947109393.db2.gz XUOFROGHLPNSFG-HXUWFJFHSA-N 1 0 382.468 1.276 20 30 GDEDRO C=C[C@](C)(O)CC(=O)NC1CC[NH+](Cc2ccc(-c3nn[nH]n3)s2)CC1 ZINC001573309635 947206302 /nfs/dbraw/zinc/20/63/02/947206302.db2.gz LVZOOAIBRRDSRG-KRWDZBQOSA-N 1 0 376.486 1.336 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)NC[C@H]1CC[N@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)C1 ZINC001573310206 947219463 /nfs/dbraw/zinc/21/94/63/947219463.db2.gz UXCCUISLRJIBPK-AUUYWEPGSA-N 1 0 388.447 1.271 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N1CCC[C@H]([NH2+]Cc2ccc(F)c(-c3nn[nH]n3)c2)C1 ZINC001573310644 947227466 /nfs/dbraw/zinc/22/74/66/947227466.db2.gz YRMHRHVIYHHQPM-LIRRHRJNSA-N 1 0 388.447 1.414 20 30 GDEDRO C=C[C@](C)(CCOC)C(=O)N[C@H]1CC[N@H+](Cc2ccccc2-c2nn[nH]n2)C1 ZINC001573310761 947227984 /nfs/dbraw/zinc/22/79/84/947227984.db2.gz ZLWZNOYLMOEKNQ-OXJNMPFZSA-N 1 0 384.484 1.786 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@H](C)C1CC[NH+](Cc2ccc(-c3nn[nH]n3)cc2F)CC1 ZINC001573585008 947241080 /nfs/dbraw/zinc/24/10/80/947241080.db2.gz IRLPEFBWGLLSEN-CHWSQXEVSA-N 1 0 385.447 1.882 20 30 GDEDRO C[C@@H](C#N)C(=O)N[C@H]1CC[C@H](C[NH2+]Cc2ccc(-c3nn[nH]n3)c(F)c2)CC1 ZINC001573584987 947241386 /nfs/dbraw/zinc/24/13/86/947241386.db2.gz BOZZGXUUCBPCRH-YDHLFZDLSA-N 1 0 385.447 1.930 20 30 GDEDRO C=CCC1(C(=O)NC[C@H](CO)[NH2+]Cc2ccccc2-c2nn[nH]n2)CCCC1 ZINC001573325490 947360159 /nfs/dbraw/zinc/36/01/59/947360159.db2.gz CMOJRSHMTVVDPI-MRXNPFEDSA-N 1 0 384.484 1.570 20 30 GDEDRO C=CCC(CC=C)C(=O)N[C@@H]1C[N@@H+](Cc2cccc(-c3nn[nH]n3)c2)C[C@H]1OC ZINC001573325897 947365754 /nfs/dbraw/zinc/36/57/54/947365754.db2.gz HYYRRPBERYLBGH-RTBURBONSA-N 1 0 396.495 1.951 20 30 GDEDRO C=CCC(CC=C)C(=O)NC[C@@H]1[C@H]2CN(c3cc[nH+]cc3-c3nn[nH]n3)C[C@H]21 ZINC001573326307 947372950 /nfs/dbraw/zinc/37/29/50/947372950.db2.gz NMXYPAGPWYMYJI-XGBSXSJOSA-N 1 0 379.468 1.829 20 30 GDEDRO C=CCCCC(=O)NCCN1CC[NH+](Cc2ccccc2-c2nn[nH]n2)CC1 ZINC001573335661 947485728 /nfs/dbraw/zinc/48/57/28/947485728.db2.gz RYSVSTZJNPBZRD-UHFFFAOYSA-N 1 0 383.500 1.457 20 30 GDEDRO C=CCCO[C@H](C)C(=O)N1CCC([NH2+]Cc2cccc(-c3nn[nH]n3)c2)CC1 ZINC001573337089 947513904 /nfs/dbraw/zinc/51/39/04/947513904.db2.gz UDGZYLUKZIABCK-OAHLLOKOSA-N 1 0 384.484 1.929 20 30 GDEDRO CC(C)(C)C#CC(=O)NC[C@@H]1CC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2F)C1 ZINC001573793769 949305446 /nfs/dbraw/zinc/30/54/46/949305446.db2.gz YVOBMOKJBNVIHL-AWEZNQCLSA-N 1 0 384.459 1.993 20 30 GDEDRO C[C@H](NC(=O)CC#Cc1ccccc1)[C@H](C)Nc1cc[nH+]cc1-c1nn[nH]n1 ZINC001575265546 949446607 /nfs/dbraw/zinc/44/66/07/949446607.db2.gz UOVCKSGRFYYUTP-GJZGRUSLSA-N 1 0 375.436 1.431 20 30 GDEDRO C[C@H]1CCCN(C(=O)C#CC2CC2)[C@@H]1CCNc1cc[nH+]cc1-c1nn[nH]n1 ZINC001576166034 949575337 /nfs/dbraw/zinc/57/53/37/949575337.db2.gz KYQRRHQEXHKHJT-KBXCAEBGSA-N 1 0 379.468 1.526 20 30 GDEDRO C[C@@H]1[C@@H](NC(=O)c2ccc(C#N)[nH]2)CCC[N@@H+]1Cc1cccc(-c2nn[nH]n2)c1 ZINC001575892233 950060495 /nfs/dbraw/zinc/06/04/95/950060495.db2.gz UQQLXMFMSMSZLR-DYVFJYSZSA-N 1 0 390.451 1.849 20 30 GDEDRO C[C@H](CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1)[NH2+]Cc1ccc(OCC#N)cc1 ZINC001574983963 950252683 /nfs/dbraw/zinc/25/26/83/950252683.db2.gz UCBMJKMYSOCKPV-GFCCVEGCSA-N 1 0 380.412 1.005 20 30 GDEDRO C[C@@H]1[C@H]([NH2+]Cc2ccc(C#N)cc2)CCN1C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001575905428 950293569 /nfs/dbraw/zinc/29/35/69/950293569.db2.gz CJSIMSNERYOXOT-MLGOLLRUSA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@@H]1[C@H]([NH2+]Cc2ccccc2-c2nn[nH]n2)CCN1C(=O)c1ccc(C#N)[nH]1 ZINC001575915251 950511926 /nfs/dbraw/zinc/51/19/26/950511926.db2.gz WQGJDRKGUUXLFL-MLGOLLRUSA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@H](C[NH2+]Cc1ccc(C#N)cc1F)N(C)C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001575101409 951860245 /nfs/dbraw/zinc/86/02/45/951860245.db2.gz DRPWOZRPJLBUIN-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H]1[C@@H]([NH2+]Cc2ccccc2-c2nn[nH]n2)CCN1C(=O)c1cc(C#N)c[nH]1 ZINC001571120918 952511805 /nfs/dbraw/zinc/51/18/05/952511805.db2.gz UBQBRZUVLSCSFN-LRDDRELGSA-N 1 0 376.424 1.459 20 30 GDEDRO N#Cc1cc(C[NH2+][C@H]2C[C@H](NC(=O)c3cc(-c4nn[nH]n4)c[nH]3)C2)ccc1F ZINC001571155738 952699512 /nfs/dbraw/zinc/69/95/12/952699512.db2.gz YQSVYDBXBYRMNY-HDJSIYSDSA-N 1 0 380.387 1.256 20 30 GDEDRO COc1ccc(-c2nn[nH]n2)cc1C[N@H+](C)[C@@H]1CCCN(C(=O)[C@@H](C)C#N)C1 ZINC001571233631 953194830 /nfs/dbraw/zinc/19/48/30/953194830.db2.gz YVNOYZLWLGWENY-XJKSGUPXSA-N 1 0 383.456 1.458 20 30 GDEDRO CCS(=O)(=O)N(C)CCCNC(=[NH2+])Nc1ccccc1OC(F)(F)F ZINC000160672811 530553727 /nfs/dbraw/zinc/55/37/27/530553727.db2.gz TWAVWPGLBAWVMW-UHFFFAOYSA-N 1 0 382.408 1.983 20 30 GDEDRO C[N@H+](CC(=O)Nc1cc(Cl)ccc1C#N)C1CCN(S(C)(=O)=O)CC1 ZINC000121506246 530956803 /nfs/dbraw/zinc/95/68/03/530956803.db2.gz IWAHBSPEXUZTGZ-UHFFFAOYSA-N 1 0 384.889 1.506 20 30 GDEDRO N#Cc1c(Cl)cccc1S(=O)(=O)N1CCCC[C@@H]1CNC(=O)CC[NH3+] ZINC000194767414 531010064 /nfs/dbraw/zinc/01/00/64/531010064.db2.gz CQSQINLCYXDXJC-GFCCVEGCSA-N 1 0 384.889 1.220 20 30 GDEDRO N#Cc1ccc2ncc(C[NH2+]C[C@H](O)CS(=O)(=O)c3cccs3)n2c1 ZINC000129548644 531051927 /nfs/dbraw/zinc/05/19/27/531051927.db2.gz FFZSTBFAGSHORR-AWEZNQCLSA-N 1 0 376.463 1.192 20 30 GDEDRO [NH2+]=C(NCc1ccsc1Br)N1CCN(c2ncccn2)CC1 ZINC000261603156 531093636 /nfs/dbraw/zinc/09/36/36/531093636.db2.gz AFIVWPAOADJFRE-UHFFFAOYSA-N 1 0 381.303 1.938 20 30 GDEDRO C[NH+]=C(NCCc1ccc(Cl)cc1)NCC1CCN(S(C)(=O)=O)CC1 ZINC000261724320 531097404 /nfs/dbraw/zinc/09/74/04/531097404.db2.gz XDRNAAYEWFPYGH-UHFFFAOYSA-N 1 0 386.949 1.719 20 30 GDEDRO C[NH+]=C(NCc1cnc(N(C)C)n1C)N(C)Cc1cc(Br)cn1C ZINC000261860436 531100466 /nfs/dbraw/zinc/10/04/66/531100466.db2.gz ZFUAVVKHTYEWCP-UHFFFAOYSA-N 1 0 396.337 1.795 20 30 GDEDRO CS(=O)(=O)NCC[N@H+](CCC(=O)Nc1ccc(C#N)c(Cl)c1)C1CC1 ZINC000411668133 531333177 /nfs/dbraw/zinc/33/31/77/531333177.db2.gz CMTQBHRNFMCMTK-UHFFFAOYSA-N 1 0 384.889 1.554 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)N1CC[C@H]([NH2+]C)C1 ZINC000415307231 531473624 /nfs/dbraw/zinc/47/36/24/531473624.db2.gz XTVXUQNRJJZONV-LBPRGKRZSA-N 1 0 382.258 1.773 20 30 GDEDRO C[NH+]1CCN(CCCNC(=O)COc2cccc(Br)c2C#N)CC1 ZINC000449163860 531467641 /nfs/dbraw/zinc/46/76/41/531467641.db2.gz NQSBSHWAOZXEHU-UHFFFAOYSA-N 1 0 395.301 1.453 20 30 GDEDRO COCC[N@@H+]1CCCN(C(=O)COc2cccc(Br)c2C#N)CC1 ZINC000449808094 531477681 /nfs/dbraw/zinc/47/76/81/531477681.db2.gz YOUSWLCBWRAESS-UHFFFAOYSA-N 1 0 396.285 1.880 20 30 GDEDRO C[C@@H]([NH3+])[C@H]1CCCN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C1 ZINC000415450196 531486597 /nfs/dbraw/zinc/48/65/97/531486597.db2.gz RPQSUQCMZVZGOR-MNOVXSKESA-N 1 0 379.258 1.845 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)N1CCC[C@@H]1C[NH3+] ZINC000415490789 531489811 /nfs/dbraw/zinc/48/98/11/531489811.db2.gz VRFNMGAJRVIWNV-GFCCVEGCSA-N 1 0 382.258 1.902 20 30 GDEDRO C[C@@H]1C[N@@H+]2CCC[C@H]2CN1C(=O)C(=O)Nc1ccc(Br)c(C#N)c1 ZINC000294741211 531494008 /nfs/dbraw/zinc/49/40/08/531494008.db2.gz LIVRQUXDSJUFHF-RISCZKNCSA-N 1 0 391.269 1.954 20 30 GDEDRO C[NH+](C)CCCOc1cnccc1CNS(=O)(=O)c1ccc(C#N)s1 ZINC000581511080 531496267 /nfs/dbraw/zinc/49/62/67/531496267.db2.gz VZFSWHRDHUKNMU-UHFFFAOYSA-N 1 0 380.495 1.824 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)NCCC[C@@H]2CCC[NH2+]2)ccc1Br ZINC000415798554 531533420 /nfs/dbraw/zinc/53/34/20/531533420.db2.gz AYTOMRFKYXTSBC-LBPRGKRZSA-N 1 0 379.258 1.908 20 30 GDEDRO CN1CCO[C@H](CNS(=O)(=O)c2cc(Br)c(C#N)cc2F)C1 ZINC000295381151 531569520 /nfs/dbraw/zinc/56/95/20/531569520.db2.gz AOMJYJLJGWSLPQ-SNVBAGLBSA-N 1 0 392.250 1.069 20 30 GDEDRO C[C@@H](CNS(=O)(=O)c1ccc(CC#N)cc1Cl)CN1CC[NH+](C)CC1 ZINC000451239730 531573672 /nfs/dbraw/zinc/57/36/72/531573672.db2.gz BUIQXFVXDXNUER-AWEZNQCLSA-N 1 0 384.933 1.568 20 30 GDEDRO C=C[C@H](CO)[NH2+][C@H](C)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 ZINC000662167636 531669251 /nfs/dbraw/zinc/66/92/51/531669251.db2.gz CRMAGXGZLSFSEE-GHMZBOCLSA-N 1 0 375.878 1.054 20 30 GDEDRO C[C@H](NS(=O)(=O)c1cc(Br)ccc1C#N)[C@H]1CN(C)CCO1 ZINC000591327003 531714555 /nfs/dbraw/zinc/71/45/55/531714555.db2.gz WKXGHWAANHKTMP-GXFFZTMASA-N 1 0 388.287 1.318 20 30 GDEDRO C[C@H]1C(=O)N(CC[NH+](C)C)CN1C(=O)c1ccc(Br)cc1C#N ZINC000592872839 531807760 /nfs/dbraw/zinc/80/77/60/531807760.db2.gz MHIJLRULGAAACF-NSHDSACASA-N 1 0 379.258 1.513 20 30 GDEDRO CN(C)C[C@@](C)(C#N)NC(=O)CCNC(=O)Nc1ccc(Br)cc1 ZINC000563539040 531850673 /nfs/dbraw/zinc/85/06/73/531850673.db2.gz LTYLUNPTHVSTAS-MRXNPFEDSA-N 1 0 396.289 1.921 20 30 GDEDRO N#Cc1sccc1S(=O)(=O)NC[C@]1(O)CC[N@H+](Cc2ccccc2)C1 ZINC000593551035 531842664 /nfs/dbraw/zinc/84/26/64/531842664.db2.gz QVSXRIVRMYZQRA-QGZVFWFLSA-N 1 0 377.491 1.535 20 30 GDEDRO N#CCCCC[C@H]([NH3+])C(=O)NCCNC(=O)c1ccc(Br)cn1 ZINC000595257094 531873270 /nfs/dbraw/zinc/87/32/70/531873270.db2.gz QBLLERCMHPJOGK-LBPRGKRZSA-N 1 0 382.262 1.101 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2CC[C@@H]3[NH2+]CC[C@@H]3C2)cc1Br ZINC000332567715 532196093 /nfs/dbraw/zinc/19/60/93/532196093.db2.gz VAMNNFLVXXSFOY-RISCZKNCSA-N 1 0 377.242 1.470 20 30 GDEDRO CSc1nnc(CNC2=[NH+]C[C@H]3CN(C(=O)OC(C)(C)C)CCN23)s1 ZINC000275772539 532309417 /nfs/dbraw/zinc/30/94/17/532309417.db2.gz YXNPDWCOUZFACT-JTQLQIEISA-N 1 0 384.531 1.641 20 30 GDEDRO C[NH+](C)[C@H]1CCCN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C1 ZINC000288904964 532311118 /nfs/dbraw/zinc/31/11/18/532311118.db2.gz SYBOWFQGYWYVCP-ZDUSSCGKSA-N 1 0 379.258 1.812 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)c2ccc(-n3ncc(-c4nn[nH]n4)c3N)cc2)CC1 ZINC000735426850 598361789 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20 30 GDEDRO C[C@H]1C[NH+]=C(NN=Cc2cccc(OCc3ccccc3-c3nn[nH]n3)c2)N1 ZINC000825007640 609519375 /nfs/dbraw/zinc/51/93/75/609519375.db2.gz ZSRRTZPJLJSWKD-ZDUSSCGKSA-N 1 0 376.424 1.717 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N[C@@H]2CC[N@@H+](C3CC3)C2)ccc1Br ZINC000550838092 650597360 /nfs/dbraw/zinc/59/73/60/650597360.db2.gz YGIVXAHMEUFNGU-GFCCVEGCSA-N 1 0 377.242 1.612 20 30 GDEDRO [NH2+]=C(NCc1ccccc1S(=O)(=O)N1CCCCC1)N1CCSCC1 ZINC000170909704 644872100 /nfs/dbraw/zinc/87/21/00/644872100.db2.gz FYRCSWVLWQSSOM-UHFFFAOYSA-N 1 0 382.555 1.725 20 30 GDEDRO C#CCOc1ccc(Br)cc1C[NH2+]CCC(=O)N1CCN(C)CC1 ZINC000171764534 644877661 /nfs/dbraw/zinc/87/76/61/644877661.db2.gz NBLJZBZROZSGMS-UHFFFAOYSA-N 1 0 394.313 1.715 20 30 GDEDRO C[NH+]=C(NCCS(=O)(=O)c1ccc(Cl)cc1)N1CC[C@@]2(CCOC2)C1 ZINC000179196451 644931705 /nfs/dbraw/zinc/93/17/05/644931705.db2.gz ZNGBOFUGLJTYOS-QGZVFWFLSA-N 1 0 385.917 1.802 20 30 GDEDRO C[C@@H]1CN(C(=[NH2+])NCc2nnc(-c3ccc(Br)cc3)[nH]2)CCO1 ZINC000262433859 645131012 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N#CCCC[C@H]([NH3+])C(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 ZINC000424061536 646157554 /nfs/dbraw/zinc/15/75/54/646157554.db2.gz FNPQRJCZSLCWPR-AWEZNQCLSA-N 1 0 384.889 1.194 20 30 GDEDRO N#CCCC[C@@H]([NH3+])C(=O)NCCOc1ccc(I)cc1 ZINC000424179648 646161315 /nfs/dbraw/zinc/16/13/15/646161315.db2.gz ZGEUFRXZHKZDMJ-CYBMUJFWSA-N 1 0 387.221 1.807 20 30 GDEDRO CCO[C@@H](CNS(=O)(=O)c1ccc(C#N)c(Br)c1)C[NH+](C)C ZINC000921632856 660316925 /nfs/dbraw/zinc/31/69/25/660316925.db2.gz NSHLRRLMTSQCCV-LBPRGKRZSA-N 1 0 390.303 1.566 20 30 GDEDRO C=C(C)C[NH+]1CCC(Nc2ncc(Br)cc2S(N)(=O)=O)CC1 ZINC000504064120 648203433 /nfs/dbraw/zinc/20/34/33/648203433.db2.gz ZMEULRUREUXCSJ-UHFFFAOYSA-N 1 0 389.319 1.944 20 30 GDEDRO COCC[N@H+](C)C[C@H](O)COc1cc(C#N)ccc1I ZINC000571777012 651082138 /nfs/dbraw/zinc/08/21/38/651082138.db2.gz PRQAKXDGEAELAD-LBPRGKRZSA-N 1 0 390.221 1.481 20 30 GDEDRO C=CCc1ccccc1OC[C@H](O)C[NH2+]Cc1ccc(S(N)(=O)=O)s1 ZINC000577501023 651733671 /nfs/dbraw/zinc/73/36/71/651733671.db2.gz SEXMFWNTOFKYDP-CQSZACIVSA-N 1 0 382.507 1.654 20 30 GDEDRO C[NH2+]CCCc1[nH]nc(NC(=O)c2cc(Br)c(=O)[nH]c2C)c1C#N ZINC000579457186 651860717 /nfs/dbraw/zinc/86/07/17/651860717.db2.gz KUANBDFUFWPHMH-UHFFFAOYSA-N 1 0 393.245 1.857 20 30 GDEDRO C[N@@H+]1CCC[C@H](CNC(=O)C(=O)Nc2cccc(C#N)c2Br)C1 ZINC000580823721 651941917 /nfs/dbraw/zinc/94/19/17/651941917.db2.gz JPARZDAAYFPYFR-LLVKDONJSA-N 1 0 379.258 1.717 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2CC[C@]3(CC[NH2+]C3)C2)ccc1Br ZINC000591301893 652159861 /nfs/dbraw/zinc/15/98/61/652159861.db2.gz FYLGPRQVKYGTKK-INIZCTEOSA-N 1 0 377.242 1.471 20 30 GDEDRO C[N@@H+]1CCC[C@@H]1CNC(=O)C1CN(c2ccc(Br)cc2C#N)C1 ZINC000592763502 652203028 /nfs/dbraw/zinc/20/30/28/652203028.db2.gz KCVITZSUBCXGCX-OAHLLOKOSA-N 1 0 377.286 1.967 20 30 GDEDRO CC1(C)CN(C(=O)C2CN(c3ccc(Br)cc3C#N)C2)CC[NH2+]1 ZINC000592772476 652204334 /nfs/dbraw/zinc/20/43/34/652204334.db2.gz KEXJICYNSSZLMQ-UHFFFAOYSA-N 1 0 377.286 1.967 20 30 GDEDRO 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1 0 384.889 1.212 20 30 GDEDRO C=CCC[C@@H](CO)[NH2+][C@H](C)c1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1 ZINC000834904293 655082404 /nfs/dbraw/zinc/08/24/04/655082404.db2.gz OKINWSGEXNJYHW-HIFRSBDPSA-N 1 0 390.527 1.390 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)NCc1cc2c(c(Br)c1)OCO2 ZINC000836487256 655145335 /nfs/dbraw/zinc/14/53/35/655145335.db2.gz CAVREEYRSHNKPY-UHFFFAOYSA-N 1 0 382.258 1.932 20 30 GDEDRO C#CC[N@@H+](C)CCCNS(=O)(=O)c1ccc(OC)cc1Br ZINC000815083412 655286159 /nfs/dbraw/zinc/28/61/59/655286159.db2.gz XATIGQCOMPFXTC-UHFFFAOYSA-N 1 0 375.288 1.691 20 30 GDEDRO C[C@H]1CCC[N@@H+]1CCNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1 ZINC000815530846 655299125 /nfs/dbraw/zinc/29/91/25/655299125.db2.gz ZVAUZHDSQPKWRX-NSHDSACASA-N 1 0 379.258 1.860 20 30 GDEDRO C#CCOc1ccc(Br)cc1C[NH2+][C@@H]1CCc2nnnn2CC1 ZINC000817418908 655351938 /nfs/dbraw/zinc/35/19/38/655351938.db2.gz KQGZZAFVQOBIIO-CQSZACIVSA-N 1 0 376.258 1.942 20 30 GDEDRO COc1ccc(S(=O)(=O)C(F)(F)F)cc1NC(=O)[C@@H]([NH3+])CCCC#N ZINC000818109143 655366612 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GDEDRO O=C(C#CC1CC[NH2+]CC1)NCCc1ccc(I)cc1 ZINC000852916020 655628164 /nfs/dbraw/zinc/62/81/64/655628164.db2.gz URHJKVLITKVNIA-UHFFFAOYSA-N 1 0 382.245 1.953 20 30 GDEDRO C=C(C[NH+](C)C)C(=O)N1CCC(n2nncc2I)CC1 ZINC000855828763 655702643 /nfs/dbraw/zinc/70/26/43/655702643.db2.gz QEHMNRNCVMLDTA-UHFFFAOYSA-N 1 0 389.241 1.164 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[NH+](CC3CC3)CC2)s1 ZINC000874098506 656443048 /nfs/dbraw/zinc/44/30/48/656443048.db2.gz TWYTYNDAPYHPAV-UHFFFAOYSA-N 1 0 383.539 1.309 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCCC[C@H]2C[NH+](C)C)s1 ZINC000874353639 656464928 /nfs/dbraw/zinc/46/49/28/656464928.db2.gz YESADGBZQKJASH-AWEZNQCLSA-N 1 0 385.555 1.698 20 30 GDEDRO N#Cc1ccc(NC(=O)CC[N@@H+]2CC[C@H]3CS(=O)(=O)C[C@@H]3C2)cc1Cl ZINC000879934846 656843471 /nfs/dbraw/zinc/84/34/71/656843471.db2.gz YHUWSDTXTKYLSU-KBPBESRZSA-N 1 0 381.885 1.907 20 30 GDEDRO C=C(Cl)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CO)C[NH+]1CCCC1 ZINC000879991353 656851476 /nfs/dbraw/zinc/85/14/76/656851476.db2.gz WQBZEAZLHJPKTN-UONOGXRCSA-N 1 0 375.897 1.595 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)Nc1ccnn1-c1ccc(Br)cn1 ZINC000931162841 657074996 /nfs/dbraw/zinc/07/49/96/657074996.db2.gz VPKJUHPOWUCVFA-UHFFFAOYSA-N 1 0 377.246 1.716 20 30 GDEDRO N#Cc1nc(NC(=O)NC[C@@H]2C[N@@H+]3CCC[C@@H]3CO2)ccc1Br ZINC000883084310 657267834 /nfs/dbraw/zinc/26/78/34/657267834.db2.gz NXCZPKSSSXCHLW-GHMZBOCLSA-N 1 0 380.246 1.700 20 30 GDEDRO C#CCC[NH+]1CCC(NC(=O)c2cc(Br)cn3ncnc23)CC1 ZINC000933356531 657273458 /nfs/dbraw/zinc/27/34/58/657273458.db2.gz YBLAAGUBMBANFP-UHFFFAOYSA-N 1 0 376.258 1.709 20 30 GDEDRO CC[C@@H]1[C@@H](C(=O)N[C@@H]2CN(c3nc(Cl)c(C#N)s3)C[C@H]2O)CC[N@@H+]1C ZINC001041387699 657756515 /nfs/dbraw/zinc/75/65/15/657756515.db2.gz LMEMJICSHLPVHI-IRCOFANPSA-N 1 0 383.905 1.064 20 30 GDEDRO C[C@@H](NC(=O)COc1ccc(C#N)c(Br)c1)[C@@H]1C[N@H+](C)CCN1C ZINC000896532666 658785112 /nfs/dbraw/zinc/78/51/12/658785112.db2.gz CQBFNPXXMYZXFL-WBMJQRKESA-N 1 0 395.301 1.450 20 30 GDEDRO CC[C@@H]1[C@@H](C(=O)Nn2c(C)c(Br)c(C)c(C#N)c2=O)CC[N@@H+]1C ZINC000897597842 658870258 /nfs/dbraw/zinc/87/02/58/658870258.db2.gz BTYJQYSZVHXCCD-WCQYABFASA-N 1 0 381.274 1.900 20 30 GDEDRO C=C(CC[NH+](C)C)C(=O)NC[C@@H](Oc1ccc(Br)cc1)C(=O)OC ZINC000908087471 659866992 /nfs/dbraw/zinc/86/69/92/659866992.db2.gz UHZMKIUEZPWUBK-OAHLLOKOSA-N 1 0 399.285 1.994 20 30 GDEDRO C=C(CC[NH+](C)C)C(=O)NCCNS(=O)(=O)c1cccc(Cl)c1Cl ZINC000908140366 659875228 /nfs/dbraw/zinc/87/52/28/659875228.db2.gz ZOAAVKBCSVLNKK-UHFFFAOYSA-N 1 0 394.324 1.896 20 30 GDEDRO N#Cc1c(Cl)ncnc1N1CC[C@@H]2[C@H](C[C@H](Cn3cncn3)[N@@H+]2CC2CC2)C1 ZINC001164740808 720817983 /nfs/dbraw/zinc/81/79/83/720817983.db2.gz LIXMMGATXPPZIJ-BFYDXBDKSA-N 1 0 398.902 1.973 20 30 GDEDRO Cc1cc(N2CC[C@@H]3[C@@H](C[C@@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)nc(C#N)n1 ZINC001164748356 720833373 /nfs/dbraw/zinc/83/33/73/720833373.db2.gz UIYSPYBLAXWCNW-OKZBNKHCSA-N 1 0 378.484 1.628 20 30 GDEDRO C[NH+](C)CCNC(=O)c1noc2c1CN(c1nccc3ccc(C#N)cc31)CC2 ZINC001164748627 720952418 /nfs/dbraw/zinc/95/24/18/720952418.db2.gz BHLXFAOQSUDMMY-UHFFFAOYSA-N 1 0 390.447 1.949 20 30 GDEDRO CN1CC[NH+](C[C@H]2CCC[C@]3(CCN(c4ncnc(Cl)c4C#N)C3)O2)CC1 ZINC001164891829 721393821 /nfs/dbraw/zinc/39/38/21/721393821.db2.gz QKSFETULBDIWMT-DNVCBOLYSA-N 1 0 390.919 1.767 20 30 GDEDRO CN1CC[NH+](C[C@H]2CCC[C@]3(CCN(c4ncc5c(C#N)c[nH]c5n4)C3)O2)CC1 ZINC001164896127 721426784 /nfs/dbraw/zinc/42/67/84/721426784.db2.gz QPCSAWLTKQTTFQ-DYESRHJHSA-N 1 0 395.511 1.595 20 30 GDEDRO N#Cc1cccc(C[N@H+]2CCCC[C@@H]2CNC(=O)c2c[nH]c(-c3nn[nH]n3)c2)c1 ZINC001571299430 946251367 /nfs/dbraw/zinc/25/13/67/946251367.db2.gz QZCFNWUAFPZGJR-QGZVFWFLSA-N 1 0 390.451 1.851 20 30 GDEDRO N#Cc1cccc(C[N@H+]2CCCC[C@H]2CNC(=O)c2c[nH]c(-c3nn[nH]n3)c2)c1 ZINC001571299429 946252069 /nfs/dbraw/zinc/25/20/69/946252069.db2.gz QZCFNWUAFPZGJR-KRWDZBQOSA-N 1 0 390.451 1.851 20 30 GDEDRO COc1ccc(C[NH2+][C@H]2C[C@H](NC(=O)c3c[nH]c(C#N)c3)C2)cc1-c1nn[nH]n1 ZINC001571310238 946466255 /nfs/dbraw/zinc/46/62/55/946466255.db2.gz ZGPOMKDKTZLJHC-HDJSIYSDSA-N 1 0 392.423 1.126 20 30 GDEDRO C#CCCCCC(=O)N[C@@H]1CC[N@@H+](Cc2cccc(-c3nn[nH]n3)c2)C[C@H]1O ZINC001573283206 946710672 /nfs/dbraw/zinc/71/06/72/946710672.db2.gz GFIOGZISQDIDST-QZTJIDSGSA-N 1 0 382.468 1.112 20 30 GDEDRO C#CCO[C@H](C)C(=O)N[C@](C)(C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1)C1CC1 ZINC001573285235 946772668 /nfs/dbraw/zinc/77/26/68/946772668.db2.gz FUNHQDGWGKHSQR-JLTOFOAXSA-N 1 0 382.468 1.280 20 30 GDEDRO C#CCO[C@@H](C)C(=O)N1CCC[C@@H]1C[NH2+]Cc1cc(-c2nn[nH]n2)ccc1F ZINC001573286040 946792363 /nfs/dbraw/zinc/79/23/63/946792363.db2.gz SAIRBSUQMSNPGN-XJKSGUPXSA-N 1 0 386.431 1.125 20 30 GDEDRO C#Cc1ccc(C(=O)N2CC[C@H](Nc3cc(C)[nH+]cc3-c3nn[nH]n3)[C@H]2C)cc1 ZINC001573289266 946883145 /nfs/dbraw/zinc/88/31/45/946883145.db2.gz XURVMOLHPATFDZ-KDOFPFPSSA-N 1 0 387.447 1.688 20 30 GDEDRO C#Cc1cncc(C(=O)N[C@H](C[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)C2CC2)c1 ZINC001573292272 946931469 /nfs/dbraw/zinc/93/14/69/946931469.db2.gz RLAPSNGYQWMPGP-LJQANCHMSA-N 1 0 387.447 1.541 20 30 GDEDRO C=C(C)[C@H](CC(=O)N1CC[C@H](Nc2cc(C)[nH+]cc2-c2nn[nH]n2)C1)OCC ZINC001573293079 946947787 /nfs/dbraw/zinc/94/77/87/946947787.db2.gz LRAPVQIAUGDHJK-YOEHRIQHSA-N 1 0 385.472 1.376 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N[C@H](C)C[NH2+]Cc1cc(-c2nn[nH]n2)ccc1F ZINC001573294347 946986428 /nfs/dbraw/zinc/98/64/28/946986428.db2.gz CTEYRBJJZXVXLP-PVUWLOKVSA-N 1 0 388.447 1.581 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC(C[N@H+](C)Cc2cc(-c3nn[nH]n3)ccc2F)CC1 ZINC001573564443 946992564 /nfs/dbraw/zinc/99/25/64/946992564.db2.gz ITCLQERYUNGDGN-CYBMUJFWSA-N 1 0 385.447 1.836 20 30 GDEDRO C[C@@H]([NH2+]Cc1ccc(-c2nn[nH]n2)c(F)c1)C1CCN(C(=O)[C@@H](C)C#N)CC1 ZINC001573565401 947008282 /nfs/dbraw/zinc/00/82/82/947008282.db2.gz QSODJLDYMKWPEN-QWHCGFSZSA-N 1 0 385.447 1.882 20 30 GDEDRO C=C1CC(C)(C(=O)NCCN(CCOC)c2cc(C)[nH+]cc2-c2nn[nH]n2)C1 ZINC001573295377 947016823 /nfs/dbraw/zinc/01/68/23/947016823.db2.gz DLQKACKTHFLHLE-UHFFFAOYSA-N 1 0 385.472 1.495 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC2(CC[N@H+](Cc3ccc(-c4nn[nH]n4)cc3)C2)CC1 ZINC001573567446 947044669 /nfs/dbraw/zinc/04/46/69/947044669.db2.gz NEWCWMMVKCDHOQ-HNNXBMFYSA-N 1 0 379.468 1.841 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC[C@H]2C[N@H+](Cc3ccc(F)c(-c4nn[nH]n4)c3)C[C@H]21 ZINC001573570487 947088826 /nfs/dbraw/zinc/08/88/26/947088826.db2.gz QCBSIBKFNXAHOK-RVSPLBMKSA-N 1 0 383.431 1.588 20 30 GDEDRO C[C@H](C#N)C(=O)N1C[C@@H]2C[N@@H+](Cc3cc(-c4nn[nH]n4)ccc3F)CC[C@@H]2C1 ZINC001573570899 947095884 /nfs/dbraw/zinc/09/58/84/947095884.db2.gz WHUJYSUKADOCNS-XPKDYRNWSA-N 1 0 383.431 1.446 20 30 GDEDRO C[C@@H](C#N)C(=O)NC[C@@H]([NH2+]Cc1ccc(-c2nn[nH]n2)cc1)c1ccccc1 ZINC001573576238 947149516 /nfs/dbraw/zinc/14/95/16/947149516.db2.gz FQIAEUYHGRLUQO-KBXCAEBGSA-N 1 0 375.436 1.973 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N[C@H]1C[N@H+](Cc2ccc(-c3nn[nH]n3)s2)CC1(C)C ZINC001573309297 947196794 /nfs/dbraw/zinc/19/67/94/947196794.db2.gz GNIJFOJFJRALHE-KSSFIOAISA-N 1 0 390.513 1.582 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N1CCC[C@@H]([N@H+](C)Cc2ccccc2-c2nn[nH]n2)C1 ZINC001573309997 947213555 /nfs/dbraw/zinc/21/35/55/947213555.db2.gz QUSPIRXGOPGPIG-UZLBHIALSA-N 1 0 384.484 1.617 20 30 GDEDRO C=CCCOCC(=O)N1C[C@@H]2C[N@@H+](Cc3ccccc3-c3nn[nH]n3)CC[C@@H]2C1 ZINC001573335554 947482988 /nfs/dbraw/zinc/48/29/88/947482988.db2.gz AHEAIELWGHQJRA-AEFFLSMTSA-N 1 0 396.495 1.740 20 30 GDEDRO C=CCCOCC(=O)N1C[C@@H]2C[N@@H+](Cc3ccc(-c4nn[nH]n4)s3)C[C@@H]2C1 ZINC001573335966 947496266 /nfs/dbraw/zinc/49/62/66/947496266.db2.gz GLRMWTODDXSIIR-OKILXGFUSA-N 1 0 388.497 1.411 20 30 GDEDRO C=CCOCC(=O)N1CCC(CC)([NH2+]Cc2cccc(-c3nn[nH]n3)c2)CC1 ZINC001573343242 947555559 /nfs/dbraw/zinc/55/55/59/947555559.db2.gz LIEJDKAPOXWIQB-UHFFFAOYSA-N 1 0 384.484 1.930 20 30 GDEDRO C[C@@H](CN(C)C(=O)c1cc(-c2nn[nH]n2)c[nH]1)[NH2+]Cc1ccc(C#N)c(F)c1 ZINC001574745349 950384083 /nfs/dbraw/zinc/38/40/83/950384083.db2.gz IONSVNPCBWVNLR-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H](C[C@H](C)[NH2+]Cc1ccc(-c2nn[nH]n2)cc1)NC(=O)c1ccc(C#N)[nH]1 ZINC001574528038 950922416 /nfs/dbraw/zinc/92/24/16/950922416.db2.gz KCGNSXYTHBEMHD-QWHCGFSZSA-N 1 0 378.440 1.753 20 30 GDEDRO C[C@H](C[C@H](C)[NH2+]Cc1cccc(-c2nn[nH]n2)c1)NC(=O)c1ccc(C#N)[nH]1 ZINC001574529321 950945087 /nfs/dbraw/zinc/94/50/87/950945087.db2.gz QERCFHJLFLTQOL-QWHCGFSZSA-N 1 0 378.440 1.753 20 30 GDEDRO C[C@@H](CNc1cnc(-c2nn[nH]n2)c(C#N)n1)[NH+]1CCN(c2ccccc2)CC1 ZINC001575147367 952198846 /nfs/dbraw/zinc/19/88/46/952198846.db2.gz RVVYISBBLZIKQJ-AWEZNQCLSA-N 1 0 390.455 1.151 20 30 GDEDRO C=C(Br)C[NH2+][C@@H]1C[C@H](C)N(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001571152077 952680882 /nfs/dbraw/zinc/68/08/82/952680882.db2.gz CUBTUCWUFJOYJH-GXSJLCMTSA-N 1 0 380.250 1.296 20 30 GDEDRO C[C@@H](O)C[NH+]1CCC(CN(C)S(=O)(=O)c2cccc(Cl)c2C#N)CC1 ZINC000161455445 530560403 /nfs/dbraw/zinc/56/04/03/530560403.db2.gz UQGYUVSDIDJWFM-CYBMUJFWSA-N 1 0 385.917 1.925 20 30 GDEDRO CNS(=O)(=O)c1ccc([C@H](C)[NH2+]CC(=O)Nc2sccc2C#N)cc1 ZINC000181039526 530776457 /nfs/dbraw/zinc/77/64/57/530776457.db2.gz MMAGXGYHWNQPRB-NSHDSACASA-N 1 0 378.479 1.817 20 30 GDEDRO CC(C)[C@@H](CNS(=O)(=O)c1cc(C#N)ccc1Cl)N1CC[NH+](C)CC1 ZINC000184927132 530833872 /nfs/dbraw/zinc/83/38/72/530833872.db2.gz QRFRBTFVQDQNRN-MRXNPFEDSA-N 1 0 384.933 1.762 20 30 GDEDRO COc1ccc(C(=O)N[C@@](C)(C#N)CN(C)C)cc1I ZINC000520413395 531227809 /nfs/dbraw/zinc/22/78/09/531227809.db2.gz WDFMSIJASLWFIS-AWEZNQCLSA-N 1 0 387.221 1.873 20 30 GDEDRO C#CCNC(=O)CN1CCCN(C(=O)[C@H]2SCCc3sccc32)CC1 ZINC000266348454 531341172 /nfs/dbraw/zinc/34/11/72/531341172.db2.gz NAJAZTTZEWMZIS-KRWDZBQOSA-N 1 0 377.535 1.362 20 30 GDEDRO COCCC[N@H+](C)CCNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1 ZINC000292970184 531392922 /nfs/dbraw/zinc/39/29/22/531392922.db2.gz BFWSLBUKLGIXTB-UHFFFAOYSA-N 1 0 397.273 1.344 20 30 GDEDRO C#CCNC(=O)CC[N@H+]1CCC[C@H](C(=O)Nc2ccc(Br)cn2)C1 ZINC000292817623 531380995 /nfs/dbraw/zinc/38/09/95/531380995.db2.gz NSJQKHQBWKOQGH-ZDUSSCGKSA-N 1 0 393.285 1.634 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)N[C@H]2CN(c3ccc(Br)cc3)C2=O)CC1 ZINC000293582500 531430401 /nfs/dbraw/zinc/43/04/01/531430401.db2.gz ATEDDIGRAYTJRG-INIZCTEOSA-N 1 0 390.281 1.626 20 30 GDEDRO C[NH+](C)C1(CNC(=O)COc2ccc(C#N)c(Br)c2)CCOCC1 ZINC000449859782 531480155 /nfs/dbraw/zinc/48/01/55/531480155.db2.gz HSWZOAOBXUMKHC-UHFFFAOYSA-N 1 0 396.285 1.927 20 30 GDEDRO C[C@@H]1CCN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C[C@@H]1C[NH3+] ZINC000415844461 531541850 /nfs/dbraw/zinc/54/18/50/531541850.db2.gz JATVFHZTSLYNRK-PWSUYJOCSA-N 1 0 379.258 1.703 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N[C@@H]2CC[C@@H]3C[NH2+]C[C@H]3C2)cc1Br ZINC000415868532 531545917 /nfs/dbraw/zinc/54/59/17/531545917.db2.gz CKZJQJFDXCCPND-JHJVBQTASA-N 1 0 391.269 1.764 20 30 GDEDRO CN(CCC#N)C[C@H](O)C[NH2+]CCC(=O)Nc1ccc(Br)cc1 ZINC000582057586 531533828 /nfs/dbraw/zinc/53/38/28/531533828.db2.gz UWAXLKROYSJHHL-OAHLLOKOSA-N 1 0 383.290 1.574 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)NC[C@@H]2CCC[C@@H]([NH3+])C2)ccc1Br ZINC000415806227 531534034 /nfs/dbraw/zinc/53/40/34/531534034.db2.gz JTFXWNPZEJCMJH-ZYHUDNBSSA-N 1 0 379.258 1.893 20 30 GDEDRO C[N@@H+]1CC[C@H](CNS(=O)(=O)c2cc(Br)c(C#N)cc2F)C1 ZINC000416492687 531645329 /nfs/dbraw/zinc/64/53/29/531645329.db2.gz AZNRGOYROFGZKJ-SECBINFHSA-N 1 0 376.251 1.690 20 30 GDEDRO C[N@@H+]1C[C@H]2CCN(C(=O)C(=O)Nc3ccc(Br)c(C#N)c3)[C@H]2C1 ZINC000590279370 531685971 /nfs/dbraw/zinc/68/59/71/531685971.db2.gz BONYLQKGJCHZBV-YGRLFVJLSA-N 1 0 377.242 1.422 20 30 GDEDRO C[N@H+]1C[C@H]2[C@@H](CCN2C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C1 ZINC000590279359 531686615 /nfs/dbraw/zinc/68/66/15/531686615.db2.gz BONYLQKGJCHZBV-HZMBPMFUSA-N 1 0 377.242 1.422 20 30 GDEDRO C[N@H+]1C[C@H]2[C@@H](CCN2C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C1 ZINC000590282692 531687216 /nfs/dbraw/zinc/68/72/16/531687216.db2.gz WNVWDXISQXUKOQ-FZMZJTMJSA-N 1 0 377.242 1.422 20 30 GDEDRO N#Cc1cc(Br)cnc1N1CCCN(CC(=O)N2CCCC2)CC1 ZINC000296540060 531702730 /nfs/dbraw/zinc/70/27/30/531702730.db2.gz NSIYYKQAUVCQEK-UHFFFAOYSA-N 1 0 392.301 1.850 20 30 GDEDRO C[N@@H+]1C[C@H]2CCN(C(=O)C3CN(c4ccc(Br)cc4C#N)C3)[C@H]2C1 ZINC000592802353 531802011 /nfs/dbraw/zinc/80/20/11/531802011.db2.gz XNKWTIFKNROWIS-PXAZEXFGSA-N 1 0 389.297 1.919 20 30 GDEDRO C[N@H+]1C[C@H]2[C@@H](CCN2C(=O)C2CN(c3ccc(Br)cc3C#N)C2)C1 ZINC000592802354 531802491 /nfs/dbraw/zinc/80/24/91/531802491.db2.gz XNKWTIFKNROWIS-SJCJKPOMSA-N 1 0 389.297 1.919 20 30 GDEDRO CC#CC[C@H](CO)[NH2+]Cc1cc(Br)ccc1O[C@H](C)C(=O)NC ZINC000641767611 531851056 /nfs/dbraw/zinc/85/10/56/531851056.db2.gz MRCXIPSHHPUESL-IUODEOHRSA-N 1 0 383.286 1.826 20 30 GDEDRO CC#CC[C@H](CO)[NH2+]Cc1cc(Br)ccc1O[C@@H](C)C(=O)NC ZINC000641767612 531852127 /nfs/dbraw/zinc/85/21/27/531852127.db2.gz MRCXIPSHHPUESL-SWLSCSKDSA-N 1 0 383.286 1.826 20 30 GDEDRO C=CCNS(=O)(=O)c1cccc(C(=O)N2C[C@@H]([NH+](C)C)[C@@H](SC)C2)c1 ZINC000270449586 531870664 /nfs/dbraw/zinc/87/06/64/531870664.db2.gz JCLXULLOFVGCQB-CVEARBPZSA-N 1 0 383.539 1.269 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)NCC1C[NH2+]C1 ZINC000419927511 531986464 /nfs/dbraw/zinc/98/64/64/531986464.db2.gz RGGGSSBWTQJKQC-UHFFFAOYSA-N 1 0 384.249 1.438 20 30 GDEDRO C[C@H]1C[C@H](NC(=O)NC[C@@H]2C[N@H+](C)CCN2C)c2ccsc2S1(=O)=O ZINC000329634109 532107807 /nfs/dbraw/zinc/10/78/07/532107807.db2.gz XAAPULSKAAVLEO-SCRDCRAPSA-N 1 0 386.543 1.105 20 30 GDEDRO C[NH+]1CCC(CNC(=O)c2ccc(S(N)(=O)=O)c(Br)c2)CC1 ZINC000330671135 532129039 /nfs/dbraw/zinc/12/90/39/532129039.db2.gz MUCTZQOHFPGMTA-UHFFFAOYSA-N 1 0 390.303 1.743 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2CC[C@@H]3C[NH2+]C[C@H]3C2)ccc1Br ZINC000332553491 532194248 /nfs/dbraw/zinc/19/42/48/532194248.db2.gz LILXUNDQSGTLMI-PWSUYJOCSA-N 1 0 377.242 1.327 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2CC[C@@H]3C[NH2+]C[C@H]3C2)cc1Br ZINC000332552656 532194477 /nfs/dbraw/zinc/19/44/77/532194477.db2.gz KROYKXABKPSIOW-NEPJUHHUSA-N 1 0 377.242 1.327 20 30 GDEDRO CC[NH+]1CCC(NC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CC1 ZINC000287288619 532206458 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Cc1ccc(Br)c(S(=O)(=O)NCCNC(=[NH2+])N(C)C2CC2)c1 ZINC000262669685 645135844 /nfs/dbraw/zinc/13/58/44/645135844.db2.gz QKPWAGMVKSSIPZ-UHFFFAOYSA-N 1 0 389.319 1.445 20 30 GDEDRO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)c2sccc2S(=O)(=O)N(C)C)C1 ZINC000330710332 645400477 /nfs/dbraw/zinc/40/04/77/645400477.db2.gz OZCSMRZYMJYDFD-CYBMUJFWSA-N 1 0 389.543 1.660 20 30 GDEDRO C[NH+](C)[C@H](CNC(=O)N[C@@H]1CCCC[C@H]1NS(C)(=O)=O)c1ccsc1 ZINC000330737689 645406255 /nfs/dbraw/zinc/40/62/55/645406255.db2.gz NBHBIZRTMBXVOF-RBSFLKMASA-N 1 0 388.559 1.715 20 30 GDEDRO C[N@@H+]1CCC[C@H](N2CCN(S(=O)(=O)c3cc(C#N)ccc3Cl)CC2)C1 ZINC000372329201 645804488 /nfs/dbraw/zinc/80/44/88/645804488.db2.gz FWJZMQBTXWWPTH-HNNXBMFYSA-N 1 0 382.917 1.612 20 30 GDEDRO N#CCCC[C@H]([NH3+])C(=O)NCCOc1ccc(I)cc1 ZINC000424179649 646161169 /nfs/dbraw/zinc/16/11/69/646161169.db2.gz ZGEUFRXZHKZDMJ-ZDUSSCGKSA-N 1 0 387.221 1.807 20 30 GDEDRO N#Cc1c(Br)cccc1OCC(=O)NC[C@H]1CCCC[N@H+]1CCO ZINC000452382846 647321696 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C[C@H]1C[C@H](NC(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC[N@@H+]1C ZINC000580103346 651897193 /nfs/dbraw/zinc/89/71/93/651897193.db2.gz DTUCXGZTTHPLNE-GXFFZTMASA-N 1 0 379.258 1.858 20 30 GDEDRO CCO[C@@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)C[C@H]1C[NH3+] ZINC000593730512 652244832 /nfs/dbraw/zinc/24/48/32/652244832.db2.gz JUMUZJUMKYLDIZ-BXUZGUMPSA-N 1 0 377.388 1.561 20 30 GDEDRO N#Cc1ccc(N2CCN(C(=O)N[C@H](C[NH3+])C(F)(F)F)CC2)c(Cl)c1 ZINC000594523761 652309781 /nfs/dbraw/zinc/30/97/81/652309781.db2.gz CTDVJOBTQOAQRT-CYBMUJFWSA-N 1 0 375.782 1.933 20 30 GDEDRO C=CCC[C@H](O)C[NH+]1CCN(c2ncc(I)cn2)CC1 ZINC000602957945 652661485 /nfs/dbraw/zinc/66/14/85/652661485.db2.gz WDPOEIKNWBLHSK-ZDUSSCGKSA-N 1 0 388.253 1.530 20 30 GDEDRO C[N@@H+]1CC[C@H](Cn2nnnc2Sc2cc(C#N)c(Br)cn2)C1 ZINC000603314480 652697614 /nfs/dbraw/zinc/69/76/14/652697614.db2.gz SMQJEGOGBHQIPJ-VIFPVBQESA-N 1 0 380.275 1.805 20 30 GDEDRO CS[C@@H]1CN(c2ccc(C#N)cc2CS(N)(=O)=O)C[C@@H]1[NH+]1CCCC1 ZINC000603342352 652702075 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C=C(Br)CNC(=O)C(=O)NCc1ccc(OCCC[NH+](C)C)cc1 ZINC000804626178 654997746 /nfs/dbraw/zinc/99/77/46/654997746.db2.gz OMLVCLQUTHXKRB-UHFFFAOYSA-N 1 0 398.301 1.658 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)c1ccc([N+](=O)[O-])cc1I ZINC000834494147 655070375 /nfs/dbraw/zinc/07/03/75/655070375.db2.gz KUTAVYAGAXYOGS-HQJQHLMTSA-N 1 0 386.149 1.041 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)[C@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 ZINC000834517690 655071757 /nfs/dbraw/zinc/07/17/57/655071757.db2.gz YHANBDSKFFYSII-BYCMXARLSA-N 1 0 381.263 1.826 20 30 GDEDRO O=C(NCC[NH2+]Cc1cn2ccc(Br)cc2n1)C1N=CC=CC1=O ZINC000810144970 655152284 /nfs/dbraw/zinc/15/22/84/655152284.db2.gz NOLCTJBXXNQIOQ-FOCLMDBBSA-N 1 0 390.241 1.713 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)Nc1cc(F)c(F)cc1I ZINC000841132135 655309485 /nfs/dbraw/zinc/30/94/85/655309485.db2.gz UBJSJRJPWJMUEB-KSBSHMNSSA-N 1 0 392.147 1.802 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)CCC(=O)c1ccc(I)cc1 ZINC000843461238 655395529 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383.496 1.873 20 30 GDEDRO COCC[N@@H+]1CCO[C@@H]2CN(c3nc(C#N)c(C#N)nc3Cl)CC[C@H]2C1 ZINC001164860796 720855141 /nfs/dbraw/zinc/85/51/41/720855141.db2.gz WPNHEWPVFVPMAS-SWLSCSKDSA-N 1 0 376.848 1.047 20 30 GDEDRO Cc1nc(C#N)cc(N2CC[C@@H]3[C@@H](C[C@@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)n1 ZINC001164747130 720858883 /nfs/dbraw/zinc/85/88/83/720858883.db2.gz HZKQQSKEADGYOD-YTQUADARSA-N 1 0 378.484 1.628 20 30 GDEDRO N#Cc1cc([N+](=O)[O-])cnc1N1CC[N@@H+]2C[C@H](OCc3cccnc3)C[C@@H]2C1 ZINC001164866995 721078064 /nfs/dbraw/zinc/07/80/64/721078064.db2.gz WINZXWNPICKAML-QZTJIDSGSA-N 1 0 380.408 1.736 20 30 GDEDRO CN1CC[NH+](C[C@H]2CCC[C@@]3(CCN(c4ncc(Cl)nc4C#N)C3)O2)CC1 ZINC001164892243 721392409 /nfs/dbraw/zinc/39/24/09/721392409.db2.gz SJOGYKXRZLPLEK-BEFAXECRSA-N 1 0 390.919 1.767 20 30 GDEDRO C[NH+](C)CCOCc1ncn2c1CN(c1ncc3c(C#N)c[nH]c3n1)CCC2 ZINC001165002556 722255124 /nfs/dbraw/zinc/25/51/24/722255124.db2.gz QCEJYZZHTDBETC-UHFFFAOYSA-N 1 0 380.456 1.515 20 30 GDEDRO N#Cc1ccc(C[NH2+][C@H]2CCC[C@H](NC(=O)c3cc(-c4nn[nH]n4)c[nH]3)C2)cc1 ZINC001571298164 946208607 /nfs/dbraw/zinc/20/86/07/946208607.db2.gz AXUAXPVBGARUJT-IRXDYDNUSA-N 1 0 390.451 1.897 20 30 GDEDRO N#Cc1c[nH]c(C(=O)N[C@H]2CCC[C@H]([NH2+]Cc3ccc(-c4nn[nH]n4)cc3)C2)c1 ZINC001571299813 946262488 /nfs/dbraw/zinc/26/24/88/946262488.db2.gz VIZUFOLNBDYMNA-IRXDYDNUSA-N 1 0 390.451 1.897 20 30 GDEDRO N#Cc1cc(C(=O)NC[C@@H]2CCC[N@H+](Cc3cccc(-c4nn[nH]n4)c3)C2)c[nH]1 ZINC001571299967 946268060 /nfs/dbraw/zinc/26/80/60/946268060.db2.gz WVYDUNYMCNOQDD-HNNXBMFYSA-N 1 0 390.451 1.708 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)N[C@@H](C)CNc2cccc(F)c2-c2nn[nH]n2)CC1 ZINC001573282014 946683445 /nfs/dbraw/zinc/68/34/45/946683445.db2.gz DUOUMWHFIBBVOH-ZDUSSCGKSA-N 1 0 385.447 1.268 20 30 GDEDRO C#CCCCCC(=O)N[C@@H]1CC[N@@H+](Cc2cccc(-c3nn[nH]n3)c2)C[C@@H]1O ZINC001573283203 946710426 /nfs/dbraw/zinc/71/04/26/946710426.db2.gz GFIOGZISQDIDST-MSOLQXFVSA-N 1 0 382.468 1.112 20 30 GDEDRO C#CCO[C@@H](C)C(=O)N(CC)[C@@H]1CC[N@H+](Cc2cccc(-c3nn[nH]n3)c2)C1 ZINC001573285683 946784999 /nfs/dbraw/zinc/78/49/99/946784999.db2.gz LEKHLWQATRYFCX-MAUKXSAKSA-N 1 0 382.468 1.328 20 30 GDEDRO C#CCO[C@H](C)C(=O)N1CCC[C@@H]1C[N@H+](C)Cc1ccc(-c2nn[nH]n2)cc1 ZINC001573285740 946787095 /nfs/dbraw/zinc/78/70/95/946787095.db2.gz MPQDARQBCWAMOX-CRAIPNDOSA-N 1 0 382.468 1.328 20 30 GDEDRO C#CCOCCC(=O)N1CC[C@H]([NH2+]Cc2ccc(-c3nn[nH]n3)cc2)[C@H](C)C1 ZINC001573286690 946816907 /nfs/dbraw/zinc/81/69/07/946816907.db2.gz HOBISMSQPAIPCU-QAPCUYQASA-N 1 0 382.468 1.233 20 30 GDEDRO C#CCOCCC(=O)N1CC[C@@H]([NH2+]Cc2ccc(-c3nn[nH]n3)cc2)[C@H](C)C1 ZINC001573286688 946818119 /nfs/dbraw/zinc/81/81/19/946818119.db2.gz HOBISMSQPAIPCU-CRAIPNDOSA-N 1 0 382.468 1.233 20 30 GDEDRO C#Cc1cncc(C(=O)NC[C@H](CC)[NH2+]Cc2ccc(-c3nn[nH]n3)s2)c1 ZINC001573292231 946931549 /nfs/dbraw/zinc/93/15/49/946931549.db2.gz QNHTZKQRJOZURQ-AWEZNQCLSA-N 1 0 381.465 1.603 20 30 GDEDRO C=C(Br)C[NH2+][C@H]1CN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)C[C@@H]1C ZINC001573293244 946951685 /nfs/dbraw/zinc/95/16/85/946951685.db2.gz PSCXNRLGIZUWOD-UFBFGSQYSA-N 1 0 380.250 1.154 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)NC[C@H](C)C[NH2+]Cc1cccc(-c2nn[nH]n2)c1 ZINC001573295157 947008532 /nfs/dbraw/zinc/00/85/32/947008532.db2.gz OGLBJGRBGFFMHJ-JLSDUUJJSA-N 1 0 384.484 1.690 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCCC[C@@H]1C[N@H+](C)Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001573566589 947026235 /nfs/dbraw/zinc/02/62/35/947026235.db2.gz DIIYUYXRWFPAPE-UKRRQHHQSA-N 1 0 385.447 1.978 20 30 GDEDRO C=C1CCC(C(=O)N2CC[C@@H](CNc3cc(C)[nH+]cc3-c3nn[nH]n3)C2)CC1 ZINC001573296496 947049940 /nfs/dbraw/zinc/04/99/40/947049940.db2.gz SWUMZWBMGBXLDG-HNNXBMFYSA-N 1 0 381.484 1.999 20 30 GDEDRO C[C@H](C#N)C(=O)N1CC[C@]2(CC[N@H+](Cc3ccc(-c4nn[nH]n4)c(F)c3)C2)C1 ZINC001573568207 947070670 /nfs/dbraw/zinc/07/06/70/947070670.db2.gz ZFSKZPBCBVWAII-YJYMSZOUSA-N 1 0 383.431 1.590 20 30 GDEDRO C[C@@H](C#N)C(=O)N[C@@H](C[NH2+]Cc1cc(F)ccc1-c1nn[nH]n1)C1CCCC1 ZINC001573571719 947102141 /nfs/dbraw/zinc/10/21/41/947102141.db2.gz AGAQYYMJPNNYTC-SJCJKPOMSA-N 1 0 385.447 1.930 20 30 GDEDRO C[C@@H](C#N)C(=O)N[C@H]1CC12CC[NH+](Cc1ccc(-c3nn[nH]n3)c(F)c1)CC2 ZINC001573572011 947106502 /nfs/dbraw/zinc/10/65/02/947106502.db2.gz CVFCMCLLZDSMFM-LRDDRELGSA-N 1 0 383.431 1.636 20 30 GDEDRO C[C@@H](C#N)C(=O)N[C@H]1CC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2F)CC1(C)C ZINC001573572759 947114229 /nfs/dbraw/zinc/11/42/29/947114229.db2.gz KBGPKBDWGPHIFM-LRDDRELGSA-N 1 0 385.447 1.882 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@]12CCC[C@H]1[N@H+](Cc1cc(F)ccc1-c1nn[nH]n1)CC2 ZINC001573572648 947114552 /nfs/dbraw/zinc/11/45/52/947114552.db2.gz JEHYYIIEIDOPJW-FXHACXQTSA-N 1 0 383.431 1.779 20 30 GDEDRO C[C@H](C#N)C(=O)NC1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001573574941 947135004 /nfs/dbraw/zinc/13/50/04/947135004.db2.gz UYLGOAAIDQPLGO-GVZPALNKSA-N 1 0 383.431 1.777 20 30 GDEDRO C[C@H](C#N)C(=O)NCCC1=CC[N@H+](Cc2cc(-c3nn[nH]n3)ccc2F)CC1 ZINC001573581975 947187492 /nfs/dbraw/zinc/18/74/92/947187492.db2.gz BDKABEVZYPEJKJ-CYBMUJFWSA-N 1 0 383.431 1.804 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N[C@@H]1C[N@H+](Cc2ccc(-c3nn[nH]n3)s2)CC1(C)C ZINC001573309298 947197043 /nfs/dbraw/zinc/19/70/43/947197043.db2.gz GNIJFOJFJRALHE-RDTXWAMCSA-N 1 0 390.513 1.582 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N1CC[C@@H](C[NH2+]Cc2ccc(F)c(-c3nn[nH]n3)c2)C1 ZINC001573309402 947198469 /nfs/dbraw/zinc/19/84/69/947198469.db2.gz ILPPMKYHCGNXHQ-IFXJQAMLSA-N 1 0 388.447 1.271 20 30 GDEDRO C=CCC[C@@H](C)[NH2+]C[C@@H]1CN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C[C@H]1OCC ZINC001573333902 947444005 /nfs/dbraw/zinc/44/40/05/947444005.db2.gz HKDPSRLQHSPZMF-FRFSOERESA-N 1 0 387.488 1.616 20 30 GDEDRO C=CCC[NH2+]C[C@@H]1CC2(CO1)CCN(C(=O)c1c[nH]c(-c3nn[nH]n3)c1)CC2 ZINC001573336056 947498594 /nfs/dbraw/zinc/49/85/94/947498594.db2.gz ZLBCWZWUNBLZMH-HNNXBMFYSA-N 1 0 385.472 1.372 20 30 GDEDRO C=CCOCC(=O)N1CC[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccc(-c2nn[nH]n2)cc1 ZINC001573342898 947551033 /nfs/dbraw/zinc/55/10/33/947551033.db2.gz GPIAKRFKUPGQEE-MSOLQXFVSA-N 1 0 382.468 1.635 20 30 GDEDRO C=CCOCC(=O)N1CC[C@@H]([NH2+]Cc2ccc(-c3nn[nH]n3)s2)[C@@H](C)C1 ZINC001573344024 947566388 /nfs/dbraw/zinc/56/63/88/947566388.db2.gz WSOMUDLDAGRVDH-GXTWGEPZSA-N 1 0 376.486 1.457 20 30 GDEDRO C=CCOCC(=O)N1CC[C@H](C[N@@H+](C)Cc2cc(F)ccc2-c2nn[nH]n2)C1 ZINC001573344174 947570001 /nfs/dbraw/zinc/57/00/01/947570001.db2.gz XTFFDCWPJJIZPS-CQSZACIVSA-N 1 0 388.447 1.489 20 30 GDEDRO C[C@@H]1CCCN(C(=O)C#CC2CC2)[C@H]1CCNc1cc[nH+]cc1-c1nn[nH]n1 ZINC001576166036 949574371 /nfs/dbraw/zinc/57/43/71/949574371.db2.gz KYQRRHQEXHKHJT-KDOFPFPSSA-N 1 0 379.468 1.526 20 30 GDEDRO C[C@@H]1[C@@H](NC(=O)c2cc(C#N)c[nH]2)CCC[N@@H+]1Cc1cccc(-c2nn[nH]n2)c1 ZINC001575889806 949937720 /nfs/dbraw/zinc/93/77/20/949937720.db2.gz UCDOQSCBOKTANY-DYVFJYSZSA-N 1 0 390.451 1.849 20 30 GDEDRO C[C@H]1[C@H]([NH2+]Cc2cccc(C#N)c2)CCN1C(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001575908671 950373876 /nfs/dbraw/zinc/37/38/76/950373876.db2.gz CYLOFZGDXCEYIV-SWLSCSKDSA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@@H]1[C@@H]([NH2+]Cc2ccc(C#N)s2)CCN1C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001575908899 950384546 /nfs/dbraw/zinc/38/45/46/950384546.db2.gz WZWQSESHAKGSKX-YGRLFVJLSA-N 1 0 382.453 1.521 20 30 GDEDRO C[C@@H](CN(C)C(=O)c1ccc(-c2nn[nH]n2)[nH]1)[NH2+]Cc1cc(C#N)ccc1F ZINC001574754569 950576561 /nfs/dbraw/zinc/57/65/61/950576561.db2.gz MSIQFCNJBFZLGP-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@H](CNC(=O)c1c[nH]c(C#N)c1)C[NH2+]Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001575078244 951679176 /nfs/dbraw/zinc/67/91/76/951679176.db2.gz KIANSPDGUAPJED-LLVKDONJSA-N 1 0 382.403 1.361 20 30 GDEDRO C[C@H](CNC(=O)c1cc(C#N)c[nH]1)C[NH2+]Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001575079549 951693871 /nfs/dbraw/zinc/69/38/71/951693871.db2.gz QWXBOPCUKHJYHI-NSHDSACASA-N 1 0 382.403 1.361 20 30 GDEDRO C[C@](C[NH2+]Cc1ccc(C#N)cc1)(NC(=O)c1cc(-c2nn[nH]n2)c[nH]1)C1CC1 ZINC001575101660 951861867 /nfs/dbraw/zinc/86/18/67/951861867.db2.gz HZYKQLNFNADDPC-HXUWFJFHSA-N 1 0 390.451 1.755 20 30 GDEDRO C[C@H](C[NH2+]Cc1ccc(C#N)c(F)c1)N(C)C(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001575102050 951865764 /nfs/dbraw/zinc/86/57/64/951865764.db2.gz LFXIVWRQYLLNTK-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H](CNC(=O)c1cc(-c2nn[nH]n2)c[nH]1)C[NH2+]Cc1ccc(C#N)cc1F ZINC001575104038 951880187 /nfs/dbraw/zinc/88/01/87/951880187.db2.gz XBFJYJMCJAYLJJ-NSHDSACASA-N 1 0 382.403 1.361 20 30 GDEDRO COc1ccc(-c2nn[nH]n2)cc1C[N@H+](C)[C@@H]1CCCN(C(=O)[C@H](C)C#N)C1 ZINC001571233630 953194811 /nfs/dbraw/zinc/19/48/11/953194811.db2.gz YVNOYZLWLGWENY-CZUORRHYSA-N 1 0 383.456 1.458 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)CNS(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000171716556 530602070 /nfs/dbraw/zinc/60/20/70/530602070.db2.gz OXLAZSHXHJTQAY-UHFFFAOYSA-N 1 0 377.919 1.446 20 30 GDEDRO C[NH+]=C(NCc1nc(C)cs1)NCC1CCN(S(=O)(=O)C(F)F)CC1 ZINC000175975666 530674498 /nfs/dbraw/zinc/67/44/98/530674498.db2.gz ARTKYECAHZIWHT-UHFFFAOYSA-N 1 0 395.501 1.381 20 30 GDEDRO C[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N1CC[C@@H](Oc2ccccc2Cl)C1 ZINC000262335869 531117433 /nfs/dbraw/zinc/11/74/33/531117433.db2.gz BUJURBIACXAPAW-UONOGXRCSA-N 1 0 385.917 1.803 20 30 GDEDRO N#Cc1cc(Cl)ccc1S(=O)(=O)NCCC[N@H+]1CCC[C@@H](C(N)=O)C1 ZINC000157084227 531206055 /nfs/dbraw/zinc/20/60/55/531206055.db2.gz JCPGKBDKSBEXDA-GFCCVEGCSA-N 1 0 384.889 1.077 20 30 GDEDRO CN(CC(=O)NC1(C#N)CC[NH+](C)CC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000521241031 531242561 /nfs/dbraw/zinc/24/25/61/531242561.db2.gz PTDUQBLCFDERRC-UHFFFAOYSA-N 1 0 384.889 1.065 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)NCC[C@H]2CCC[NH2+]C2)ccc1Br ZINC000415408281 531483425 /nfs/dbraw/zinc/48/34/25/531483425.db2.gz GWCDGJQVRQYBHF-LLVKDONJSA-N 1 0 379.258 1.765 20 30 GDEDRO N#Cc1cc(Br)cnc1N1CCN(C(=O)C[NH+]2CCCC2)CC1 ZINC000450310899 531492612 /nfs/dbraw/zinc/49/26/12/531492612.db2.gz BXSGERMANVGYQW-UHFFFAOYSA-N 1 0 378.274 1.460 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N[C@@H](C[NH3+])C2CCCC2)ccc1Br ZINC000415824134 531537807 /nfs/dbraw/zinc/53/78/07/531537807.db2.gz UFAQRVBMXWDITG-AWEZNQCLSA-N 1 0 379.258 1.893 20 30 GDEDRO C[C@H]1CCN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C[C@H]1C[NH3+] ZINC000415844455 531541777 /nfs/dbraw/zinc/54/17/77/531541777.db2.gz JATVFHZTSLYNRK-CMPLNLGQSA-N 1 0 379.258 1.703 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)NCCC[C@H]2CCC[NH2+]2)cc1Br ZINC000415807639 531533677 /nfs/dbraw/zinc/53/36/77/531533677.db2.gz QTYWSUSMWIUEJF-GFCCVEGCSA-N 1 0 379.258 1.908 20 30 GDEDRO CSCC[C@H]([NH3+])C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1 ZINC000269053659 531604532 /nfs/dbraw/zinc/60/45/32/531604532.db2.gz VDBPHAMNPZWCFH-PTJLRZKYSA-N 1 0 384.527 1.518 20 30 GDEDRO C[C@H](NS(=O)(=O)c1cccc(Br)c1C#N)[C@H]1CN(C)CCO1 ZINC000588120516 531647489 /nfs/dbraw/zinc/64/74/89/531647489.db2.gz OIMDBJSIOOTUSQ-GXFFZTMASA-N 1 0 388.287 1.318 20 30 GDEDRO CN(C)CC[N@H+](C)CCCNC(=O)COc1cccc(Br)c1C#N ZINC000451797765 531687160 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C=CCCSCCNC(=O)C(=O)NCC1([NH+]2CCSCC2)CCCC1 ZINC000597207815 531940246 /nfs/dbraw/zinc/94/02/46/531940246.db2.gz HJRORXFFBSBSBM-UHFFFAOYSA-N 1 0 385.599 1.890 20 30 GDEDRO N#Cc1c(Br)cccc1N1CCC[C@H](C(=O)N2CC[NH2+]CC2)C1 ZINC000576493929 532022671 /nfs/dbraw/zinc/02/26/71/532022671.db2.gz NGISQHHLXMJYFS-ZDUSSCGKSA-N 1 0 377.286 1.969 20 30 GDEDRO CS(=O)(=O)c1ccc(C[NH2+]C[C@@H](O)CC2(C#N)CCOCC2)cc1Cl ZINC000600734946 532053097 /nfs/dbraw/zinc/05/30/97/532053097.db2.gz RWJXZJWTPFGNNZ-AWEZNQCLSA-N 1 0 386.901 1.904 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)NCCC[N@H+]2CCC[C@@H](C(N)=O)C2)cc1Cl ZINC000608867359 532105817 /nfs/dbraw/zinc/10/58/17/532105817.db2.gz QEKGGHVEVAIJQN-CYBMUJFWSA-N 1 0 384.889 1.077 20 30 GDEDRO O=C(N[C@@H]1CN(c2ccc(Br)cc2)C1=O)[C@H]1C[N@@H+]2CCN1CCC2 ZINC000329273790 532100562 /nfs/dbraw/zinc/10/05/62/532100562.db2.gz KDKODXYACRHLDE-HUUCEWRRSA-N 1 0 393.285 1.511 20 30 GDEDRO C[NH+](C)[C@@]1(CNC(=O)Nc2nc(CN3CCOCC3)cs2)CCSC1 ZINC000330163197 532116135 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382.472 1.361 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)N[C@@]2(C(=O)[O-])CCC[N@H+](Cc3ccccc3)C2)CC1 ZINC000825614192 601740243 /nfs/dbraw/zinc/74/02/43/601740243.db2.gz IJUCTJJXPDHGJD-QFIPXVFZSA-N 1 0 383.492 1.567 20 30 GDEDRO NC(=[NH+]OCc1cccc(-c2nn[nH]n2)c1)c1ccc(N2CCC(O)CC2)cc1 ZINC000826389336 608154755 /nfs/dbraw/zinc/15/47/55/608154755.db2.gz VTVGMEFPYZRKHQ-UHFFFAOYSA-N 1 0 393.451 1.665 20 30 GDEDRO CNS(=O)(=O)c1cccc(NC(=O)[C@@H](C)[NH2+]Cc2ccc(C#N)s2)c1 ZINC000539504911 650336015 /nfs/dbraw/zinc/33/60/15/650336015.db2.gz WMSSBROMLMTLIP-LLVKDONJSA-N 1 0 378.479 1.645 20 30 GDEDRO CC(C)NS(=O)(=O)CCNC(=[NH2+])NCc1ccc(OC(F)(F)F)cc1 ZINC000176968331 644915249 /nfs/dbraw/zinc/91/52/49/644915249.db2.gz WEPJKEMGBQTGKL-UHFFFAOYSA-N 1 0 382.408 1.317 20 30 GDEDRO C[NH+]=C(NCCSC(F)(F)F)N1CCC([C@]2(C)NC(=O)NC2=O)CC1 ZINC000261795902 645117470 /nfs/dbraw/zinc/11/74/70/645117470.db2.gz QXAUHZXKODXDTA-ZDUSSCGKSA-N 1 0 381.424 1.125 20 30 GDEDRO C[NH+]=C(NCCSC(F)(F)F)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 ZINC000261795897 645117564 /nfs/dbraw/zinc/11/75/64/645117564.db2.gz QXAUHZXKODXDTA-CYBMUJFWSA-N 1 0 381.424 1.125 20 30 GDEDRO C[NH+]=C(NCCc1ccc(Cl)s1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000262599562 645135133 /nfs/dbraw/zinc/13/51/33/645135133.db2.gz YBYNDTIUPQCAEK-AWEZNQCLSA-N 1 0 384.933 1.843 20 30 GDEDRO C[NH+]=C(NCCc1ccc(Cl)s1)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000262599563 645135218 /nfs/dbraw/zinc/13/52/18/645135218.db2.gz YBYNDTIUPQCAEK-CQSZACIVSA-N 1 0 384.933 1.843 20 30 GDEDRO CCS(=O)(=O)c1ccc(CNC(=O)N2CC[NH+](CC(C)(C)O)CC2)s1 ZINC000331009954 645451980 /nfs/dbraw/zinc/45/19/80/645451980.db2.gz RQPKGZDJAOCCHI-UHFFFAOYSA-N 1 0 389.543 1.344 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)N(C)CC[NH2+]C ZINC000423229462 646119333 /nfs/dbraw/zinc/11/93/33/646119333.db2.gz HCQFOPUMBJTNRR-UHFFFAOYSA-N 1 0 386.265 1.781 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)NCCC[N@H+]2CCC[C@H](C(N)=O)C2)c(Cl)c1 ZINC000503500988 648189156 /nfs/dbraw/zinc/18/91/56/648189156.db2.gz CEZVQNSKFIQTCH-ZDUSSCGKSA-N 1 0 384.889 1.077 20 30 GDEDRO C[NH+](C)CCN(Cc1ccc(Br)cc1)C(=O)NCC(=O)NCC#N ZINC000511908931 648390417 /nfs/dbraw/zinc/39/04/17/648390417.db2.gz GFOLAVKSLTUQMZ-UHFFFAOYSA-N 1 0 396.289 1.162 20 30 GDEDRO CS(=O)(=O)CC1CCC([NH2+]CCS(=O)(=O)c2cccc(C#N)c2)CC1 ZINC000576029838 651619309 /nfs/dbraw/zinc/61/93/09/651619309.db2.gz CXBCDWGWKVBIQN-UHFFFAOYSA-N 1 0 384.523 1.525 20 30 GDEDRO N#CCCCC[C@H]([NH3+])C(=O)N1CCNC(=O)[C@@H]1c1ccc(Br)cc1 ZINC000594444741 652285528 /nfs/dbraw/zinc/28/55/28/652285528.db2.gz CHMBVVVHZXQTAQ-GJZGRUSLSA-N 1 0 393.285 1.860 20 30 GDEDRO CN(C(=O)[C@H]([NH3+])CCCCC#N)[C@H](C(N)=O)c1cccc(Br)c1 ZINC000594445864 652286054 /nfs/dbraw/zinc/28/60/54/652286054.db2.gz LQWHCBUJWCARFP-KGLIPLIRSA-N 1 0 381.274 1.845 20 30 GDEDRO C[C@]12C[NH2+]C[C@@]1(C)CN(C(=O)C(=O)Nc1ccc(Br)c(C#N)c1)C2 ZINC000599900357 652517484 /nfs/dbraw/zinc/51/74/84/652517484.db2.gz PUXMYDDIFLUPOQ-CALCHBBNSA-N 1 0 391.269 1.717 20 30 GDEDRO N#Cc1ccc(Br)c(Cn2cc(CCN3CCC([NH3+])CC3)nn2)c1 ZINC000603241299 652687654 /nfs/dbraw/zinc/68/76/54/652687654.db2.gz JRVZWVOIGLTPHO-UHFFFAOYSA-N 1 0 389.301 1.926 20 30 GDEDRO C[NH+]1CCC(CNc2cc(C#N)c(Br)cn2)(N2CCOCC2)CC1 ZINC000603404972 652711853 /nfs/dbraw/zinc/71/18/53/652711853.db2.gz YDUXGFCYNHWSKM-UHFFFAOYSA-N 1 0 394.317 1.924 20 30 GDEDRO C[N@@H+]1CCC[C@@H](N2CCN(S(=O)(=O)c3ccc(Cl)c(C#N)c3)CC2)C1 ZINC000609675449 652854583 /nfs/dbraw/zinc/85/45/83/652854583.db2.gz UALFKIMIQKGSCF-OAHLLOKOSA-N 1 0 382.917 1.612 20 30 GDEDRO C[N@@H+]1CCC[C@H](N2CCN(S(=O)(=O)c3ccc(Cl)c(C#N)c3)CC2)C1 ZINC000609675448 652854613 /nfs/dbraw/zinc/85/46/13/652854613.db2.gz UALFKIMIQKGSCF-HNNXBMFYSA-N 1 0 382.917 1.612 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)N(CC)CC[NH3+] ZINC000629795474 653183023 /nfs/dbraw/zinc/18/30/23/653183023.db2.gz XUHGDNHSOKZONS-UHFFFAOYSA-N 1 0 386.265 1.910 20 30 GDEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)NCCCSc2nccs2)CC1 ZINC000804894761 655002664 /nfs/dbraw/zinc/00/26/64/655002664.db2.gz QOSCJRKFXYQQQL-UHFFFAOYSA-N 1 0 382.555 1.898 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)[C@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl ZINC000834515779 655071450 /nfs/dbraw/zinc/07/14/50/655071450.db2.gz BNIDZNWVQILRMC-VCTAVGKDSA-N 1 0 381.263 1.826 20 30 GDEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)c1c(I)cnn1C ZINC000796979967 655226946 /nfs/dbraw/zinc/22/69/46/655226946.db2.gz BCSKTLRPNSOLQA-NSHDSACASA-N 1 0 389.237 1.915 20 30 GDEDRO CCOC(=O)c1c(NC(=O)N[C@H]2C[NH2+]C[C@@H]2C#N)sc2c1CCSC2 ZINC000841161086 655311170 /nfs/dbraw/zinc/31/11/70/655311170.db2.gz WXCVNVFOXKOWCH-ONGXEEELSA-N 1 0 380.495 1.947 20 30 GDEDRO CNC(=S)N(C)N=C(C)c1ccc(S(=O)(=O)NCCC[NH+](C)C)cc1 ZINC000841646974 655351636 /nfs/dbraw/zinc/35/16/36/655351636.db2.gz NPSQPANRRFNYLJ-UHFFFAOYSA-N 1 0 385.559 1.077 20 30 GDEDRO O=C(NCC[NH2+]C[C@@H](O)c1ccc(Br)cc1)C1N=CC=CC1=O ZINC000819050875 655383957 /nfs/dbraw/zinc/38/39/57/655383957.db2.gz XHBRFLDAVRMALB-PQDJCJPTSA-N 1 0 380.242 1.599 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)CCNC(=O)Nc1ccc(Br)cc1 ZINC000843460259 655395380 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C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCC(C[NH+](C)C)CC2)s1 ZINC000874467140 656473157 /nfs/dbraw/zinc/47/31/57/656473157.db2.gz IXULVGLMFBJFGO-UHFFFAOYSA-N 1 0 385.555 1.555 20 30 GDEDRO C[C@@H]1CN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC[C@H]1C[NH3+] ZINC000927891085 656851697 /nfs/dbraw/zinc/85/16/97/656851697.db2.gz LVXFDCVGEBLWGD-MNOVXSKESA-N 1 0 379.258 1.703 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)CSCc2cc(=O)n3ccsc3n2)CC1 ZINC000928659361 656921041 /nfs/dbraw/zinc/92/10/41/656921041.db2.gz NEIPQJOXQWTILW-UHFFFAOYSA-N 1 0 376.507 1.203 20 30 GDEDRO CC[NH+](CC)CC(=O)N1CCN(c2ncc(C#N)cc2Br)CC1 ZINC000881917669 656992707 /nfs/dbraw/zinc/99/27/07/656992707.db2.gz MDHDQHULFBHSCP-UHFFFAOYSA-N 1 0 380.290 1.706 20 30 GDEDRO NS(=O)(=O)CCC[N@@H+]1C[C@H]2[C@@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F ZINC000932945172 657232046 /nfs/dbraw/zinc/23/20/46/657232046.db2.gz SAQQEPFYJAVMBT-KNVOCYPGSA-N 1 0 390.296 1.768 20 30 GDEDRO C[C@@H](CNC(=O)Nc1ccc(Br)c(C#N)n1)C[NH+]1CCN(C)CC1 ZINC000883079922 657268084 /nfs/dbraw/zinc/26/80/84/657268084.db2.gz KHELZCGEDPYRDX-LBPRGKRZSA-N 1 0 395.305 1.721 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)Nc2cnn(C)c2I)CC1 ZINC000933731614 657303343 /nfs/dbraw/zinc/30/33/43/657303343.db2.gz DSZDTMZLKCFIAF-UHFFFAOYSA-N 1 0 389.241 1.797 20 30 GDEDRO N#Cc1c(Br)cccc1S(=O)(=O)NC[C@@H]1C[NH2+]CCC1(F)F ZINC000886898407 657725530 /nfs/dbraw/zinc/72/55/30/657725530.db2.gz ZUSCHHQPCBSKBG-VIFPVBQESA-N 1 0 394.241 1.844 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N(C)CC(C)(C)C[NH+](C)C)s1 ZINC000890879213 658157175 /nfs/dbraw/zinc/15/71/75/658157175.db2.gz YJAMKRWFEQQEPQ-UHFFFAOYSA-N 1 0 387.571 1.801 20 30 GDEDRO C=CCN(Cc1ccc(Cl)s1)C(=O)C(=O)NCCN1CCC([NH3+])CC1 ZINC000911411249 660006509 /nfs/dbraw/zinc/00/65/09/660006509.db2.gz IBSKANMEGQYUDH-UHFFFAOYSA-N 1 0 384.933 1.455 20 30 GDEDRO Cc1cnc(N2CCc3c(nnn3C)[C@H]2COCC[NH+]2CCCC2)c(C#N)n1 ZINC001164718231 720194118 /nfs/dbraw/zinc/19/41/18/720194118.db2.gz YPWSOJUOFGNTPC-QGZVFWFLSA-N 1 0 382.472 1.001 20 30 GDEDRO C[NH+]1CCC(CN2C(=O)CC[C@H]3[C@H]2CCN3c2nc(C#N)ccc2[N+](=O)[O-])CC1 ZINC001164832564 720317122 /nfs/dbraw/zinc/31/71/22/720317122.db2.gz UJPXTCFUMJHNOX-DLBZAZTESA-N 1 0 398.467 1.773 20 30 GDEDRO N#Cc1cnc(Cl)nc1N1CC[C@@H]2[C@H](C[C@@H](Cn3cncn3)[N@@H+]2CC2CC2)C1 ZINC001164745084 720817857 /nfs/dbraw/zinc/81/78/57/720817857.db2.gz WCVXMABMUGPQMA-HYVNUMGLSA-N 1 0 398.902 1.973 20 30 GDEDRO CN(C)C(=O)C[N@@H+]1CCOCC2(CCN(c3ncnc(Cl)c3C#N)CC2)C1 ZINC001164868933 721267336 /nfs/dbraw/zinc/26/73/36/721267336.db2.gz GKRWGPNVZFKLBZ-UHFFFAOYSA-N 1 0 392.891 1.009 20 30 GDEDRO Cc1nc(N2CCC3(CC2)COCC[N@@H+](CC(=O)N(C)C)C3)ccc1CC#N ZINC001164877663 721286114 /nfs/dbraw/zinc/28/61/14/721286114.db2.gz NTGGIBGUBSSOCF-UHFFFAOYSA-N 1 0 385.512 1.463 20 30 GDEDRO C=CCOCc1nn(C)c2c1CN(c1cccc(N3CC[NH+](C)CC3)n1)CC2 ZINC001164783198 721446289 /nfs/dbraw/zinc/44/62/89/721446289.db2.gz NRODNPKOVBOUAK-UHFFFAOYSA-N 1 0 382.512 1.832 20 30 GDEDRO CSc1nc(Cl)c(C=NO)c(N2CC[C@H]3[C@@H]2CCN3CC[NH+](C)C)n1 ZINC001164932249 721855871 /nfs/dbraw/zinc/85/58/71/721855871.db2.gz XSYLASYZEILPJJ-STQMWFEESA-N 1 0 384.937 1.875 20 30 GDEDRO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](C[C@H]2CCCO2)CC1 ZINC001165039644 721919217 /nfs/dbraw/zinc/91/92/17/721919217.db2.gz UKTRAVOLWMCWRE-HZPDHXFCSA-N 1 0 395.463 1.711 20 30 GDEDRO C[C@H](Nc1cc[nH+]cc1-c1nn[nH]n1)[C@@H]1CCCCN1C(=O)c1ccc(C#N)[nH]1 ZINC001571303158 946327547 /nfs/dbraw/zinc/32/75/47/946327547.db2.gz IWJLNCIAJHSLTE-SJCJKPOMSA-N 1 0 391.439 1.379 20 30 GDEDRO C#CCN(C(=O)C#CC(C)(C)C)C1CCN(c2cc[nH+]cc2-c2nn[nH]n2)CC1 ZINC001573282684 946694729 /nfs/dbraw/zinc/69/47/29/946694729.db2.gz LJCVYKHYXZOUTQ-UHFFFAOYSA-N 1 0 391.479 1.742 20 30 GDEDRO C#CCCCC(=O)N[C@@]12CCC[C@H]1N(c1cc(C)[nH+]cc1-c1nn[nH]n1)CC2 ZINC001573284499 946747794 /nfs/dbraw/zinc/74/77/94/946747794.db2.gz DYNCFHJZLODVSW-YLJYHZDGSA-N 1 0 379.468 1.991 20 30 GDEDRO C#CCO[C@H](C)C(=O)N1CCC(C[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC001573286332 946801391 /nfs/dbraw/zinc/80/13/91/946801391.db2.gz ZASJTDHNVWKLBI-OAHLLOKOSA-N 1 0 382.468 1.233 20 30 GDEDRO C#Cc1ccc(C(=O)NCC[C@@H](Nc2cc[nH+]cc2-c2nn[nH]n2)C(C)C)cc1 ZINC001573286709 946817400 /nfs/dbraw/zinc/81/74/00/946817400.db2.gz AEIBZGSCZVPWMX-GOSISDBHSA-N 1 0 389.463 1.922 20 30 GDEDRO C#Cc1ccc(C(=O)NC/C=C/C[NH2+]Cc2ccc(F)c(-c3nn[nH]n3)c2)cn1 ZINC001573288143 946858216 /nfs/dbraw/zinc/85/82/16/946858216.db2.gz OUQZIQMHKWJZIV-ONEGZZNKSA-N 1 0 391.410 1.458 20 30 GDEDRO C#Cc1ccc(C(=O)N2CCC(Nc3cc(C)[nH+]cc3-c3nn[nH]n3)CC2)cc1 ZINC001573289288 946882580 /nfs/dbraw/zinc/88/25/80/946882580.db2.gz XZXREMBFXXQLBR-UHFFFAOYSA-N 1 0 387.447 1.690 20 30 GDEDRO C#Cc1cncc(C(=O)N2C[C@@H](C)[C@@H]([NH2+]Cc3cccc(-c4nn[nH]n4)c3)C2)c1 ZINC001573290556 946908568 /nfs/dbraw/zinc/90/85/68/946908568.db2.gz LMAOFHBBPZPLLJ-KUHUBIRLSA-N 1 0 387.447 1.493 20 30 GDEDRO C=C(Br)C[NH2+][C@H]1C[C@@H](C)N(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1 ZINC001573292275 946931046 /nfs/dbraw/zinc/93/10/46/946931046.db2.gz RNMUPBZDTJVIRZ-KOLCDFICSA-N 1 0 380.250 1.296 20 30 GDEDRO C[C@@H](C#N)C(=O)N(CCNc1cc[nH+]cc1-c1nn[nH]n1)Cc1ccccc1 ZINC001573561842 946969013 /nfs/dbraw/zinc/96/90/13/946969013.db2.gz NVAGTLSJRFYPQP-AWEZNQCLSA-N 1 0 376.424 1.284 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N(C)[C@H](C)C[NH2+]Cc1ccccc1-c1nn[nH]n1 ZINC001573294277 946984137 /nfs/dbraw/zinc/98/41/37/946984137.db2.gz AEURPVCGGXDTON-JLSDUUJJSA-N 1 0 384.484 1.784 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1CCC[C@H](CNc2cc[nH+]cc2-c2nn[nH]n2)C1 ZINC001573294693 946995161 /nfs/dbraw/zinc/99/51/61/946995161.db2.gz ITMSTMFQWGHTCL-VKJFTORMSA-N 1 0 397.483 1.315 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC(C(C)(C)CNc2cc[nH+]cc2-c2nn[nH]n2)CC1 ZINC001573564861 946998793 /nfs/dbraw/zinc/99/87/93/946998793.db2.gz MJCVLMDGIVRYGQ-CYBMUJFWSA-N 1 0 382.472 1.520 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CC[C@]2(C1)CCC[N@H+](Cc1ccccc1-c1nn[nH]n1)C2 ZINC001573568123 947067485 /nfs/dbraw/zinc/06/74/85/947067485.db2.gz YAAOXMKAQOPJDJ-MGPUTAFESA-N 1 0 379.468 1.841 20 30 GDEDRO C[C@@H](C#N)C(=O)N1C[C@@H]2CCC[C@]2(C[NH2+]Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573571048 947098658 /nfs/dbraw/zinc/09/86/58/947098658.db2.gz XTPLAKYUMVWCJP-LXIYXOSZSA-N 1 0 385.497 1.806 20 30 GDEDRO C[C@@H](C#N)C(=O)N[C@@H](C[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1)C1CCCC1 ZINC001573571765 947102592 /nfs/dbraw/zinc/10/25/92/947102592.db2.gz AQFFEPVVVDBNTJ-SJCJKPOMSA-N 1 0 385.447 1.930 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@@H]1CC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2F)CC1(C)C ZINC001573572766 947115595 /nfs/dbraw/zinc/11/55/95/947115595.db2.gz KBGPKBDWGPHIFM-MLGOLLRUSA-N 1 0 385.447 1.882 20 30 GDEDRO C[C@@H](C#N)C(=O)NC1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001573575672 947140343 /nfs/dbraw/zinc/14/03/43/947140343.db2.gz ZGOUDRRYPCHJDX-PRTUASRFSA-N 1 0 383.431 1.777 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N1CC[C@H](C[NH2+]Cc2ccc(F)c(-c3nn[nH]n3)c2)C1 ZINC001573309403 947198576 /nfs/dbraw/zinc/19/85/76/947198576.db2.gz ILPPMKYHCGNXHQ-KUHUBIRLSA-N 1 0 388.447 1.271 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N[C@H](C[NH2+]Cc1ccc(-c2nn[nH]n2)s1)C(C)(C)C ZINC001573309882 947212617 /nfs/dbraw/zinc/21/26/17/947212617.db2.gz PJTQNICPTCKTDM-KDOFPFPSSA-N 1 0 392.529 1.876 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N[C@H]1CC[C@H](Nc2cc(C)[nH+]cc2-c2nn[nH]n2)CC1 ZINC001573309891 947213271 /nfs/dbraw/zinc/21/32/71/947213271.db2.gz PMDMGLUUALBWFW-PJIJBLCYSA-N 1 0 385.472 1.158 20 30 GDEDRO C=CCCC(=O)NCCN1CCC([NH2+]Cc2ccc(-c3nn[nH]n3)s2)CC1 ZINC001573327686 947393863 /nfs/dbraw/zinc/39/38/63/947393863.db2.gz JMNYNPLLCCFUMB-UHFFFAOYSA-N 1 0 389.529 1.565 20 30 GDEDRO C=CCCO[C@H](C)C(=O)N1CC[C@@H]([NH2+]Cc2cc(-c3nn[nH]n3)ccc2F)C1 ZINC001573337040 947514555 /nfs/dbraw/zinc/51/45/55/947514555.db2.gz SZEXVDUKHCMCIJ-CZUORRHYSA-N 1 0 388.447 1.678 20 30 GDEDRO C=CCOCC(=O)N1CC[C@H]2C[N@@H+](Cc3cc(-c4nn[nH]n4)ccc3OC)C[C@H]21 ZINC001573343205 947552165 /nfs/dbraw/zinc/55/21/65/947552165.db2.gz KUXQQQJCTVINEW-DOTOQJQBSA-N 1 0 398.467 1.111 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)N(C)C1CC([NH2+]Cc2cccc(-c3nn[nH]n3)c2)C1 ZINC001573351601 947617197 /nfs/dbraw/zinc/61/71/97/947617197.db2.gz UAEMZULHHKGRHL-HIEASXQVSA-N 1 0 382.468 1.537 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)NCC[N@@H+](CCC)Cc1ccc(-c2nn[nH]n2)s1 ZINC001573351677 947619002 /nfs/dbraw/zinc/61/90/02/947619002.db2.gz OQSUWSWPOQABIX-CABCVRRESA-N 1 0 390.513 1.848 20 30 GDEDRO C[C@H](C[C@H](C)[NH2+]Cc1ccc(-c2nn[nH]n2)s1)NC(=O)c1ccc(C#N)[nH]1 ZINC001574530301 950977276 /nfs/dbraw/zinc/97/72/76/950977276.db2.gz URFBHPYJVSCMCY-WDEREUQCSA-N 1 0 384.469 1.815 20 30 GDEDRO C[C@H](CNC(=O)c1ccc(C#N)[nH]1)[N@H+](C)Cc1ccc(-c2nn[nH]n2)c(F)c1 ZINC001575017371 950989107 /nfs/dbraw/zinc/98/91/07/950989107.db2.gz DPUYXTOKWGDUQQ-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@](C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1)(NC(=O)c1cc(C#N)c[nH]1)C1CC1 ZINC001575091267 951771746 /nfs/dbraw/zinc/77/17/46/951771746.db2.gz PKKIFLAVPUIBSK-FQEVSTJZSA-N 1 0 390.451 1.755 20 30 GDEDRO C[C@H](CNC(=O)c1ccc(-c2nn[nH]n2)[nH]1)C[NH2+]Cc1ccc(F)c(C#N)c1 ZINC001575104528 951887462 /nfs/dbraw/zinc/88/74/62/951887462.db2.gz DOBGWZSBMHQYJY-NSHDSACASA-N 1 0 382.403 1.361 20 30 GDEDRO C[C@@H]1CN(C(=O)c2ccc(C#N)[nH]2)C[C@H]1[NH2+]Cc1ccccc1-c1nn[nH]n1 ZINC001571120675 952506403 /nfs/dbraw/zinc/50/64/03/952506403.db2.gz PDCOZECRJAUSBJ-SJKOYZFVSA-N 1 0 376.424 1.317 20 30 GDEDRO C[NH+](C)CCN(Cc1ccc(Br)cc1)C(=O)Cn1cnc(C#N)n1 ZINC000178469805 530721902 /nfs/dbraw/zinc/72/19/02/530721902.db2.gz JZQDLHXBPGUAGN-UHFFFAOYSA-N 1 0 391.273 1.503 20 30 GDEDRO COc1ccc(Br)c(C(=O)NCCCNC(=[NH2+])N2CCOCC2)c1 ZINC000191159884 530944233 /nfs/dbraw/zinc/94/42/33/530944233.db2.gz FCULINXLUWNEDQ-UHFFFAOYSA-N 1 0 399.289 1.225 20 30 GDEDRO Cc1cc(NC(=O)C(=O)N(CCC#N)CCC[NH+](C)C)cnc1Br ZINC000122179144 530967245 /nfs/dbraw/zinc/96/72/45/530967245.db2.gz VRRMNJMDBQLOAU-UHFFFAOYSA-N 1 0 396.289 1.785 20 30 GDEDRO C#CCNC(=O)[C@H](C)[N@@H+]1CCC[C@@H](C(=O)Nc2ccc(Br)cn2)C1 ZINC000249683461 531088963 /nfs/dbraw/zinc/08/89/63/531088963.db2.gz IPWLLIQIRWNIDK-QWHCGFSZSA-N 1 0 393.285 1.633 20 30 GDEDRO N#Cc1cc(S(=O)(=O)NC[C@H](N2CC[NH2+]CC2)C(F)(F)F)ccc1Cl ZINC000261603294 531093175 /nfs/dbraw/zinc/09/31/75/531093175.db2.gz AREVSRVNASOJOW-ZDUSSCGKSA-N 1 0 396.822 1.326 20 30 GDEDRO C[NH+]=C(NCc1ccnn1C)NCc1cc2c(c(Br)c1)OCO2 ZINC000262804668 531131195 /nfs/dbraw/zinc/13/11/95/531131195.db2.gz NBQZMXSHFDXCPP-UHFFFAOYSA-N 1 0 380.246 1.777 20 30 GDEDRO C=C(C)C[NH+]1CCC(NC(=O)CNS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000290322181 531222936 /nfs/dbraw/zinc/22/29/36/531222936.db2.gz VTRPWKWRVMCSNE-UHFFFAOYSA-N 1 0 385.917 1.775 20 30 GDEDRO C=CC[NH+](CC=C)[C@@H](CNC(=O)NCCOCCS(C)(=O)=O)C(C)C ZINC000266704227 531363302 /nfs/dbraw/zinc/36/33/02/531363302.db2.gz XIEIEYNAHNFKHA-INIZCTEOSA-N 1 0 375.535 1.045 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)C(=O)Nc1c(F)ccc(C)c1Br ZINC000293497088 531425401 /nfs/dbraw/zinc/42/54/01/531425401.db2.gz WVLYTRZFYJBUJN-UHFFFAOYSA-N 1 0 384.249 1.906 20 30 GDEDRO [NH2+]=C(NCCCCn1cc(Br)cn1)NCCCN1CCOCC1 ZINC000280079740 531470558 /nfs/dbraw/zinc/47/05/58/531470558.db2.gz VOIFUWPMTPJXLU-UHFFFAOYSA-N 1 0 387.326 1.052 20 30 GDEDRO C[N@@H+]1CC[C@]2(CCN(C(=O)C(=O)Nc3cccc(C#N)c3Br)C2)C1 ZINC000581657280 531507783 /nfs/dbraw/zinc/50/77/83/531507783.db2.gz BOOAZGLJAKGIKJ-KRWDZBQOSA-N 1 0 391.269 1.813 20 30 GDEDRO C=CCNC(=O)c1cccc(S(=O)(=O)N2C[C@H](SC)[C@@H]([NH+](C)C)C2)c1 ZINC000503224157 531688948 /nfs/dbraw/zinc/68/89/48/531688948.db2.gz PXJCASPIOMWASR-HOTGVXAUSA-N 1 0 383.539 1.269 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)NCC[NH2+]C1CC1 ZINC000667295379 531775396 /nfs/dbraw/zinc/77/53/96/531775396.db2.gz CNCHKUFNCNNHEN-UHFFFAOYSA-N 1 0 382.258 1.821 20 30 GDEDRO N#CC1(C[C@H](O)C[NH2+]CCNS(=O)(=O)c2ccc(Cl)cc2F)CC1 ZINC000600733689 532053016 /nfs/dbraw/zinc/05/30/16/532053016.db2.gz AYBBXNKAPWJJNS-LBPRGKRZSA-N 1 0 375.853 1.402 20 30 GDEDRO CCN(CC)S(=O)(=O)c1ccc(CCNC(=O)[C@@H]([NH3+])CCCC#N)s1 ZINC000424119086 532084026 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N#Cc1c[nH]c2ncnc(N3CC[N@@H+]4C[C@H](OCc5cccnc5)C[C@H]4C3)c12 ZINC001164866874 721043333 /nfs/dbraw/zinc/04/33/33/721043333.db2.gz GMDDYSATFRAEBF-DLBZAZTESA-N 1 0 375.436 1.704 20 30 GDEDRO N#Cc1ccc([N+](=O)[O-])c(N2CC[N@@H+]3C[C@H](OCc4cccnc4)C[C@H]3C2)n1 ZINC001164865398 721086386 /nfs/dbraw/zinc/08/63/86/721086386.db2.gz KZWCKONJYAXWJD-DLBZAZTESA-N 1 0 380.408 1.736 20 30 GDEDRO C=CCNC(=O)c1cccnc1N1C[C@@H]2CC[N@@H+](Cc3cnn(C)c3)C[C@@H]2C1 ZINC001164765966 721196998 /nfs/dbraw/zinc/19/69/98/721196998.db2.gz ITNHRLXYUWNSAA-ZWKOTPCHSA-N 1 0 380.496 1.689 20 30 GDEDRO CN1CC[NH+](C[C@@H]2CCC[C@]3(CCN(c4ncnc(Cl)c4C#N)C3)O2)CC1 ZINC001164891830 721393801 /nfs/dbraw/zinc/39/38/01/721393801.db2.gz QKSFETULBDIWMT-HNAYVOBHSA-N 1 0 390.919 1.767 20 30 GDEDRO COc1nc(N2CC[C@]3(C2)CCC[C@@H](C[NH+]2CCN(C)CC2)O3)ncc1C#N ZINC001164886806 721395271 /nfs/dbraw/zinc/39/52/71/721395271.db2.gz GJOIYHRZLIWXPG-PXNSSMCTSA-N 1 0 386.500 1.122 20 30 GDEDRO COc1ccnc(N2CC[C@]3(C2)CCC[C@@H](C[NH+]2CCN(C)CC2)O3)c1C#N ZINC001164883659 721403394 /nfs/dbraw/zinc/40/33/94/721403394.db2.gz BPTRAUNFXPRLRT-UWJYYQICSA-N 1 0 385.512 1.727 20 30 GDEDRO COC(=O)c1cc(C#N)cnc1N1CCCn2cnc(COCC[NH+](C)C)c2C1 ZINC001165004940 722257676 /nfs/dbraw/zinc/25/76/76/722257676.db2.gz YBXLKIVQARJYTE-UHFFFAOYSA-N 1 0 398.467 1.425 20 30 GDEDRO CN(C(=O)c1c[nH]c(C#N)c1)C1CC[NH+](Cc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC001571298323 946213318 /nfs/dbraw/zinc/21/33/18/946213318.db2.gz CTRBHALGVGPVHE-UHFFFAOYSA-N 1 0 390.451 1.803 20 30 GDEDRO C[C@H](Nc1cc[nH+]cc1-c1nn[nH]n1)[C@H]1CCCCN1C(=O)c1ccc(C#N)[nH]1 ZINC001571303160 946326168 /nfs/dbraw/zinc/32/61/68/946326168.db2.gz IWJLNCIAJHSLTE-YVEFUNNKSA-N 1 0 391.439 1.379 20 30 GDEDRO C#CCCCCC(=O)N1CCCC[C@@H]1CNc1cc(C)[nH+]cc1-c1nn[nH]n1 ZINC001573282817 946699261 /nfs/dbraw/zinc/69/92/61/946699261.db2.gz BEHNDQKVKKWMBW-MRXNPFEDSA-N 1 0 381.484 1.979 20 30 GDEDRO C#Cc1ccc(C(=O)NCCC[N@@H+](C)Cc2ccc(-c3nn[nH]n3)s2)nc1 ZINC001573286922 946823406 /nfs/dbraw/zinc/82/34/06/946823406.db2.gz CPUZYZFCLXUQRM-UHFFFAOYSA-N 1 0 381.465 1.556 20 30 GDEDRO C#Cc1ccc(C(=O)N[C@@H]2CC[C@H](CNc3cc[nH+]cc3-c3nn[nH]n3)C2)nc1 ZINC001573287226 946833372 /nfs/dbraw/zinc/83/33/72/946833372.db2.gz GTIYYXDTDVBAAS-LSDHHAIUSA-N 1 0 388.435 1.071 20 30 GDEDRO C#Cc1ccc(C(=O)N2CC[C@H]([NH2+]Cc3cc(-c4nn[nH]n4)ccc3F)C2)nc1 ZINC001573287472 946837286 /nfs/dbraw/zinc/83/72/86/946837286.db2.gz IHSDCCJWYYKLTC-INIZCTEOSA-N 1 0 391.410 1.386 20 30 GDEDRO C#CCOCCC(=O)N[C@@H]1CCCC[C@H]1[NH2+]Cc1ccccc1-c1nn[nH]n1 ZINC001573287499 946838342 /nfs/dbraw/zinc/83/83/42/946838342.db2.gz CJFFPWUHHDEGNH-QZTJIDSGSA-N 1 0 382.468 1.424 20 30 GDEDRO C#CCOCCC(=O)N1CCC[C@@H]([NH2+]Cc2cc(F)ccc2-c2nn[nH]n2)C1 ZINC001573287882 946849222 /nfs/dbraw/zinc/84/92/22/946849222.db2.gz PYASXKIHDDYPBY-MRXNPFEDSA-N 1 0 386.431 1.126 20 30 GDEDRO C#Cc1ccc(C(=O)NC[C@H]([NH2+]Cc2cccc(-c3nn[nH]n3)c2)C2CC2)nc1 ZINC001573288105 946858755 /nfs/dbraw/zinc/85/87/55/946858755.db2.gz NMCDIPQKYNDGJB-IBGZPJMESA-N 1 0 387.447 1.541 20 30 GDEDRO C#Cc1ccccc1CC(=O)N[C@H]1CC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001573290946 946913407 /nfs/dbraw/zinc/91/34/07/946913407.db2.gz SVTTWTRVPOTWKL-FQEVSTJZSA-N 1 0 386.459 1.781 20 30 GDEDRO C#Cc1cncc(C(=O)N[C@H](C)C[C@H](C)[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)c1 ZINC001573291213 946915441 /nfs/dbraw/zinc/91/54/41/946915441.db2.gz AJDRZCMUPKJIEJ-LSDHHAIUSA-N 1 0 389.463 1.930 20 30 GDEDRO C=C(Br)C[NH2+]C1CCN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)CC1 ZINC001573292930 946941959 /nfs/dbraw/zinc/94/19/59/946941959.db2.gz HJHXYSPQIXXUJB-UHFFFAOYSA-N 1 0 380.250 1.298 20 30 GDEDRO C=C(Br)C[NH2+]C[C@H]1CCN(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1 ZINC001573293320 946953897 /nfs/dbraw/zinc/95/38/97/946953897.db2.gz SKGBHOAOKCFFHC-SNVBAGLBSA-N 1 0 380.250 1.155 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CC[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccc(-c2nn[nH]n2)cc1F ZINC001573567198 947039400 /nfs/dbraw/zinc/03/94/00/947039400.db2.gz JZJUZXJUCQNTIK-MAZHCROVSA-N 1 0 383.431 1.731 20 30 GDEDRO C=C(Cl)C[N@@H+]1CCC2(C1)CCN(C(=O)c1ccc(-c3nn[nH]n3)[nH]1)CC2 ZINC001573296169 947041025 /nfs/dbraw/zinc/04/10/25/947041025.db2.gz ZZEPTYHEXFZLGX-UHFFFAOYSA-N 1 0 375.864 1.875 20 30 GDEDRO C[C@H](C#N)C(=O)N1CC[C@@H](C)C[C@H]1C[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001573570160 947083864 /nfs/dbraw/zinc/08/38/64/947083864.db2.gz LGUGXCJNGXDQLT-NFAWXSAZSA-N 1 0 385.447 1.882 20 30 GDEDRO C[C@@H](C#N)C(=O)NC[C@@H]([NH2+]Cc1ccccc1-c1nn[nH]n1)c1ccccc1 ZINC001573576328 947151934 /nfs/dbraw/zinc/15/19/34/947151934.db2.gz HERZUFAICXNRTB-KBXCAEBGSA-N 1 0 375.436 1.973 20 30 GDEDRO C=C[C@](C)(O)CC(=O)NC1(C[NH2+]Cc2ccccc2-c2nn[nH]n2)CCCC1 ZINC001573309978 947212465 /nfs/dbraw/zinc/21/24/65/947212465.db2.gz QPDHROPYQQOYQP-IBGZPJMESA-N 1 0 384.484 1.712 20 30 GDEDRO C=CCCO[C@H](C)C(=O)N[C@H]1C[C@H]([NH2+]Cc2ccc(-c3nn[nH]n3)c(F)c2)C1 ZINC001573335844 947490366 /nfs/dbraw/zinc/49/03/66/947490366.db2.gz FHXOJPWNFRKKIT-BPLDGKMQSA-N 1 0 388.447 1.724 20 30 GDEDRO C=CCOCCCC(=O)N1C[C@@H]([NH2+]Cc2ccc(-c3nn[nH]n3)cc2)C[C@@H]1C ZINC001573348120 947578613 /nfs/dbraw/zinc/57/86/13/947578613.db2.gz MHZOQXWYAPIVMQ-YJBOKZPZSA-N 1 0 384.484 1.929 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)NC[C@@H]1CN(c2cc[nH+]cc2-c2nn[nH]n2)C[C@H]1C ZINC001573352090 947626528 /nfs/dbraw/zinc/62/65/28/947626528.db2.gz URIOGUGMAGAZRV-WBOJAVRRSA-N 1 0 383.456 1.041 20 30 GDEDRO C=CCn1c(-c2ccc(-c3nn[nH]n3)cc2)nnc1N1CC[C@@H]2[C@@H](CC[N@H+]2C)C1 ZINC001342285247 948507508 /nfs/dbraw/zinc/50/75/08/948507508.db2.gz ZFKNIYSOVNSGAJ-DLBZAZTESA-N 1 0 391.483 1.842 20 30 GDEDRO C[C@H](NC(=O)C#CC1CC1)[C@H]1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001575248099 949061170 /nfs/dbraw/zinc/06/11/70/949061170.db2.gz NIZHPLOLRMIFTP-KXBFYZLASA-N 1 0 378.480 1.997 20 30 GDEDRO C[C@H]1[C@H](NC(=O)c2cc(C#N)c[nH]2)CCC[N@@H+]1Cc1cccc(-c2nn[nH]n2)c1 ZINC001575889808 949939291 /nfs/dbraw/zinc/93/92/91/949939291.db2.gz UCDOQSCBOKTANY-SUMWQHHRSA-N 1 0 390.451 1.849 20 30 GDEDRO C[C@H](CN(C)C(=O)c1c[nH]c(C#N)c1)[NH2+]Cc1ccc(-c2nn[nH]n2)cc1F ZINC001574737972 950158649 /nfs/dbraw/zinc/15/86/49/950158649.db2.gz AEHVHBLPJQURIZ-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H]1[C@H]([NH2+]Cc2ccc(C#N)s2)CCN1C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001575904754 950282595 /nfs/dbraw/zinc/28/25/95/950282595.db2.gz AOLPEUJGHDTEMM-IINYFYTJSA-N 1 0 382.453 1.521 20 30 GDEDRO C[C@@H](C[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1)N(C)C(=O)c1cc(C#N)c[nH]1 ZINC001575107064 951911684 /nfs/dbraw/zinc/91/16/84/951911684.db2.gz YBVUJWOPTJYJPL-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@](C[NH2+]Cc1ccccc1-c1nn[nH]n1)(NC(=O)c1cc(C#N)c[nH]1)C1CC1 ZINC001575115146 951963469 /nfs/dbraw/zinc/96/34/69/951963469.db2.gz VAQVIJBJVIDNNS-FQEVSTJZSA-N 1 0 390.451 1.755 20 30 GDEDRO N#Cc1ccccc1C[NH2+]C[C@@H]1CCN(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1 ZINC001571120044 952499048 /nfs/dbraw/zinc/49/90/48/952499048.db2.gz IOPFRFYGMMAQCZ-ZDUSSCGKSA-N 1 0 376.424 1.318 20 30 GDEDRO C=C(Br)C[NH2+][C@@H]1C[C@@H](C)N(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001571152179 952681566 /nfs/dbraw/zinc/68/15/66/952681566.db2.gz CUBTUCWUFJOYJH-MWLCHTKSSA-N 1 0 380.250 1.296 20 30 GDEDRO C=C(Br)C[NH2+][C@@H]1CCN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)[C@@H]1C ZINC001571154161 952689149 /nfs/dbraw/zinc/68/91/49/952689149.db2.gz YZHOCKRLXBWAKY-MWLCHTKSSA-N 1 0 380.250 1.296 20 30 GDEDRO COc1ccc(C[NH2+]C[C@@H]2CN(C(=O)[C@H](C)C#N)C[C@H]2C)cc1-c1nn[nH]n1 ZINC001571233368 953192420 /nfs/dbraw/zinc/19/24/20/953192420.db2.gz SZCNKHUOXMXHBI-UMVBOHGHSA-N 1 0 383.456 1.219 20 30 GDEDRO C=CCN(Cc1cccs1)C(=O)[C@@H](C)[N@@H+]1C[C@@H]2C[C@@H]([NH3+])C[C@]2(C(=O)[O-])C1 ZINC001588831664 984315395 /nfs/dbraw/zinc/31/53/95/984315395.db2.gz HBPWWCUTYZBYSS-GJRWTSMGSA-N 1 0 377.510 1.775 20 30 GDEDRO CC[NH+]1CCN([C@H]2CCN(S(=O)(=O)c3ccc(Cl)cc3C#N)C2)CC1 ZINC000173124711 530624174 /nfs/dbraw/zinc/62/41/74/530624174.db2.gz CIIBIPNQBDXBOD-INIZCTEOSA-N 1 0 382.917 1.612 20 30 GDEDRO C[NH+](C)CCCN(CCC#N)C(=O)CNC(=O)c1ccc(Br)o1 ZINC000176641055 530687801 /nfs/dbraw/zinc/68/78/01/530687801.db2.gz NABWAQKIBZTEBB-UHFFFAOYSA-N 1 0 385.262 1.466 20 30 GDEDRO COCCC[N@H+](C)CCNS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 ZINC000177665092 530708331 /nfs/dbraw/zinc/70/83/31/530708331.db2.gz QDMBEEIVYFWFOL-UHFFFAOYSA-N 1 0 379.404 1.824 20 30 GDEDRO C#CCNC(=O)CN1CCCN(C(=O)c2cc(Br)ccc2O)CC1 ZINC000104132959 530837598 /nfs/dbraw/zinc/83/75/98/530837598.db2.gz XJRWSIPLRYQKSV-UHFFFAOYSA-N 1 0 394.269 1.052 20 30 GDEDRO Cn1cc(S(=O)(=O)N(CC[NH+](C)C)Cc2ccc(C#N)cc2)nc1Cl ZINC000123649181 530986511 /nfs/dbraw/zinc/98/65/11/530986511.db2.gz UKPISSFYXZEBAW-UHFFFAOYSA-N 1 0 381.889 1.698 20 30 GDEDRO C[NH+]=C(NCc1ccc(C(N)=O)o1)N(C)Cc1cc(Br)cn1C ZINC000261732961 531097481 /nfs/dbraw/zinc/09/74/81/531097481.db2.gz JROCMIOCXPCCTC-UHFFFAOYSA-N 1 0 382.262 1.687 20 30 GDEDRO C[NH+]=C(NC[C@@]1(O)CCSC1)N(C)Cc1cc(Br)cn1C ZINC000261774625 531098304 /nfs/dbraw/zinc/09/83/04/531098304.db2.gz OMYUWEOVWXBVSG-AWEZNQCLSA-N 1 0 375.336 1.663 20 30 GDEDRO COC[C@@]1(CNS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)CCC[NH2+]1 ZINC000262309968 531116137 /nfs/dbraw/zinc/11/61/37/531116137.db2.gz OXDZGBUPYQHUKV-AWEZNQCLSA-N 1 0 377.388 1.624 20 30 GDEDRO C[NH+]=C(NC[C@H]1CCS(=O)(=O)C1)N(C)Cc1ccc(Br)cc1 ZINC000262534689 531123850 /nfs/dbraw/zinc/12/38/50/531123850.db2.gz JLYSVUZNDQHTIH-CYBMUJFWSA-N 1 0 388.331 1.891 20 30 GDEDRO Cn1ncc(I)c1C(=O)N(CCC#N)CCC[NH+](C)C ZINC000292329822 531349515 /nfs/dbraw/zinc/34/95/15/531349515.db2.gz RWBFUWAZTMASGO-UHFFFAOYSA-N 1 0 389.241 1.332 20 30 GDEDRO COC[C@H](C)NC(=[NH2+])NCCC(=O)N(C)Cc1ccccc1Br ZINC000267468436 531428335 /nfs/dbraw/zinc/42/83/35/531428335.db2.gz WZNUEQOKRWCBPW-LBPRGKRZSA-N 1 0 385.306 1.737 20 30 GDEDRO N#Cc1ccc(OCC(=O)NCCC[NH+]2CCC(O)CC2)cc1Br ZINC000449937622 531482117 /nfs/dbraw/zinc/48/21/17/531482117.db2.gz ZDDQYCUSSLAHNI-UHFFFAOYSA-N 1 0 396.285 1.663 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)NC[C@H]([NH3+])C1CC1 ZINC000415543682 531492661 /nfs/dbraw/zinc/49/26/61/531492661.db2.gz YAPFFPIVOXAKGZ-LBPRGKRZSA-N 1 0 382.258 1.806 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)N1CC[C@@H](C[NH3+])C1 ZINC000415356486 531478355 /nfs/dbraw/zinc/47/83/55/531478355.db2.gz QLFCIXGMILWCTK-NSHDSACASA-N 1 0 382.258 1.760 20 30 GDEDRO C[C@H]1CCN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C[C@H]1C[NH3+] ZINC000415854696 531543757 /nfs/dbraw/zinc/54/37/57/531543757.db2.gz XBTHRBVLLLSPDK-CMPLNLGQSA-N 1 0 379.258 1.703 20 30 GDEDRO N#CCc1ccc(S(=O)(=O)N2CCN(C3CCOCC3)CC2)c(Cl)c1 ZINC000451274570 531579239 /nfs/dbraw/zinc/57/92/39/531579239.db2.gz GEXRODSRGFPNLE-UHFFFAOYSA-N 1 0 383.901 1.891 20 30 GDEDRO CN(CCn1cc(Br)cn1)CC(=O)NCc1ccc(C#N)cc1 ZINC000584772538 531628225 /nfs/dbraw/zinc/62/82/25/531628225.db2.gz DBKCUAMAPHKVKI-UHFFFAOYSA-N 1 0 376.258 1.765 20 30 GDEDRO C=C[C@H](CO)[NH2+][C@@H](C)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 ZINC000662167637 531668538 /nfs/dbraw/zinc/66/85/38/531668538.db2.gz CRMAGXGZLSFSEE-WDEREUQCSA-N 1 0 375.878 1.054 20 30 GDEDRO C[C@H]1[C@H](NC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CCC[N@@H+]1C ZINC000499816807 531649684 /nfs/dbraw/zinc/64/96/84/531649684.db2.gz NHFZMDTXLZJJBS-IINYFYTJSA-N 1 0 379.258 1.858 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)NC[C@@H](O)COc1ccccc1Br ZINC000297218973 531770202 /nfs/dbraw/zinc/77/02/02/531770202.db2.gz FARLYNZXHZGWIV-CQSZACIVSA-N 1 0 398.301 1.443 20 30 GDEDRO C[NH+](C)C[C@@](C)(O)CNC(=O)C1CN(c2ccc(Br)cc2C#N)C1 ZINC000592780400 531799185 /nfs/dbraw/zinc/79/91/85/531799185.db2.gz VMMMWMHFUUXIAZ-KRWDZBQOSA-N 1 0 395.301 1.186 20 30 GDEDRO C[C@@H]1C(=O)N(CC[NH+](C)C)CN1C(=O)c1ccc(Br)cc1C#N ZINC000592872838 531806689 /nfs/dbraw/zinc/80/66/89/531806689.db2.gz MHIJLRULGAAACF-LLVKDONJSA-N 1 0 379.258 1.513 20 30 GDEDRO C[NH+](C)CCCOc1cnccc1CNS(=O)(=O)c1ccsc1C#N ZINC000593595769 531848429 /nfs/dbraw/zinc/84/84/29/531848429.db2.gz IZGHXWIRXRFGKL-UHFFFAOYSA-N 1 0 380.495 1.824 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2CCC(CC[NH3+])CC2)ccc1Br ZINC000567596988 531899468 /nfs/dbraw/zinc/89/94/68/531899468.db2.gz YTUMQSXVWWAXHN-UHFFFAOYSA-N 1 0 379.258 1.847 20 30 GDEDRO CNS(=O)(=O)C[C@H]1CCCN(CC(=O)Nc2cc(Cl)ccc2C#N)C1 ZINC000599691310 532036762 /nfs/dbraw/zinc/03/67/62/532036762.db2.gz DOGZORIYNVPONC-LBPRGKRZSA-N 1 0 384.889 1.411 20 30 GDEDRO CC1(C)CC(NC(=O)NCCS(=O)(=O)N2CCSCC2)CC(C)(C)[NH2+]1 ZINC000328657127 532090396 /nfs/dbraw/zinc/09/03/96/532090396.db2.gz OKKVMIOOXJXDGK-UHFFFAOYSA-N 1 0 392.591 1.178 20 30 GDEDRO CN(CC(=O)NC1(C#N)CC[NH+](C)CC1)S(=O)(=O)c1ccc(Cl)s1 ZINC000603884694 532095005 /nfs/dbraw/zinc/09/50/05/532095005.db2.gz FGEXGPYFNRXNPK-UHFFFAOYSA-N 1 0 390.918 1.126 20 30 GDEDRO N#CCCN(CCC#N)C(=O)C[NH2+][C@H](CO)c1ccc(Br)cc1 ZINC000273126362 532135825 /nfs/dbraw/zinc/13/58/25/532135825.db2.gz QOUVPWOYNWIDNW-OAHLLOKOSA-N 1 0 379.258 1.728 20 30 GDEDRO C=CCS(=O)(=O)CC[NH2+][C@H](C)C[C@@H]1COCCN1C(=O)OC(C)(C)C ZINC000375077265 532146894 /nfs/dbraw/zinc/14/68/94/532146894.db2.gz ACEBJMSVRKEGAK-HUUCEWRRSA-N 1 0 376.519 1.591 20 30 GDEDRO N#Cc1ccc(NC(=O)N2CCN([C@@H]3CC[NH2+]C3)CC2)cc1Br ZINC000332385871 532183849 /nfs/dbraw/zinc/18/38/49/532183849.db2.gz IMBBTIXODVCCRZ-CQSZACIVSA-N 1 0 378.274 1.832 20 30 GDEDRO C[NH+](C)CCNS(=O)(=O)c1cccc(NC(=O)c2cc(C#N)cs2)c1 ZINC000274290735 532201454 /nfs/dbraw/zinc/20/14/54/532201454.db2.gz PTDASLDHDJYDQR-UHFFFAOYSA-N 1 0 378.479 1.712 20 30 GDEDRO CS(=O)(=O)N[C@@H]1CCCC[C@H]1[NH2+][C@@H]1CCN(c2sccc2C#N)C1=O ZINC000334059409 532262302 /nfs/dbraw/zinc/26/23/02/532262302.db2.gz XWBBMLCBJKKZIF-MGPQQGTHSA-N 1 0 382.511 1.175 20 30 GDEDRO C=CCC[C@H](O)C[NH+]1CCN(c2c(-c3nn[nH]n3)cnc3ccccc32)CC1 ZINC000819734358 606746474 /nfs/dbraw/zinc/74/64/74/606746474.db2.gz NBAYZVCXFVNYCK-HNNXBMFYSA-N 1 0 379.468 1.864 20 30 GDEDRO C[NH2+]CCCc1[nH]nc(NC(=O)c2c(F)cc(C#N)cc2F)c1-c1nn[nH]n1 ZINC000826077346 608020664 /nfs/dbraw/zinc/02/06/64/608020664.db2.gz DXOTZCTWHMZORV-UHFFFAOYSA-N 1 0 387.354 1.144 20 30 GDEDRO C=CCOCCNC(=O)N1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000823925893 609619869 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C[C@@H]1CN(C(=[NH2+])NCCOc2ccc(I)cc2)CCO1 ZINC000261910991 645119396 /nfs/dbraw/zinc/11/93/96/645119396.db2.gz XNUWTSOWIXCCAZ-LLVKDONJSA-N 1 0 389.237 1.705 20 30 GDEDRO CC[NH+]=C(NCC1CCN(S(C)(=O)=O)CC1)N1CCS[C@@H](CC)C1 ZINC000262016116 645121321 /nfs/dbraw/zinc/12/13/21/645121321.db2.gz VQUWRNBEUYQSCY-HNNXBMFYSA-N 1 0 376.592 1.451 20 30 GDEDRO CC[NH+]=C(NC[C@]1(O)CCSC1)N[C@@H]1CCN(c2ncccc2Cl)C1 ZINC000262017690 645121401 /nfs/dbraw/zinc/12/14/01/645121401.db2.gz YCEPOHRADZHAGB-CXAGYDPISA-N 1 0 383.949 1.737 20 30 GDEDRO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N[C@@H]1CCC[C@@H](SC)C1 ZINC000262783887 645139059 /nfs/dbraw/zinc/13/90/59/645139059.db2.gz LSFUIEVPGURPCD-ZIAGYGMSSA-N 1 0 394.632 1.204 20 30 GDEDRO CC(C)(C)S(=O)(=O)N1CCC(NC(=O)NCCN2CCSCC2)CC1 ZINC000330272586 645351192 /nfs/dbraw/zinc/35/11/92/645351192.db2.gz XTJHOMSTDQKYLY-UHFFFAOYSA-N 1 0 392.591 1.132 20 30 GDEDRO C[C@@H]1C[N@H+](CC(C)(C)O)CCN1C(=O)NCc1ccc(S(C)(=O)=O)s1 ZINC000330962147 645443855 /nfs/dbraw/zinc/44/38/55/645443855.db2.gz PZXUYYDBPKGOBQ-GFCCVEGCSA-N 1 0 389.543 1.343 20 30 GDEDRO C[NH+](C)C[C@@H]1CN(C(=O)Nc2ccc(Cl)c(S(C)(=O)=O)c2)CCO1 ZINC000330995016 645449355 /nfs/dbraw/zinc/44/93/55/645449355.db2.gz LUDVPAJKATVVQK-GFCCVEGCSA-N 1 0 375.878 1.551 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)N1CC[C@H]([NH3+])C1 ZINC000423238486 646121176 /nfs/dbraw/zinc/12/11/76/646121176.db2.gz VEXVKHLFDKJWMK-ZDUSSCGKSA-N 1 0 384.249 1.662 20 30 GDEDRO CC(C)[NH+]1CCC(N2CCN(S(=O)(=O)c3ccc(C#N)s3)CC2)CC1 ZINC000576539688 651669380 /nfs/dbraw/zinc/66/93/80/651669380.db2.gz OMQAJBQROXETKP-UHFFFAOYSA-N 1 0 382.555 1.799 20 30 GDEDRO C[NH+](C)CCn1ccc(NC(=O)Cc2ccc(Br)cc2C#N)n1 ZINC000593044814 652208533 /nfs/dbraw/zinc/20/85/33/652208533.db2.gz CJGFILGYIGYSSL-UHFFFAOYSA-N 1 0 376.258 2.260 20 30 GDEDRO N#CCCCC[C@H]([NH3+])C(=O)NC[C@H](O)COc1ccccc1Br ZINC000594433788 652284276 /nfs/dbraw/zinc/28/42/76/652284276.db2.gz SRNMNMWRDSGBBL-JSGCOSHPSA-N 1 0 384.274 1.716 20 30 GDEDRO CCN(C(=O)C(=O)Nc1ccc(Br)c(C#N)c1)[C@H]1CC[N@H+](C)C1 ZINC000595110641 652393155 /nfs/dbraw/zinc/39/31/55/652393155.db2.gz OQJLKPKBNJSSEB-ZDUSSCGKSA-N 1 0 379.258 1.812 20 30 GDEDRO N#Cc1c(Br)cccc1OCC(=O)N1CC[C@H]([N@@H+]2CC[C@@H](O)C2)C1 ZINC000599941697 652519573 /nfs/dbraw/zinc/51/95/73/652519573.db2.gz XHTYFRYTWWKZIN-QWHCGFSZSA-N 1 0 394.269 1.367 20 30 GDEDRO C#CCC[NH+]1CCC(NC(=O)CN2C(=S)N=NC2c2cccs2)CC1 ZINC000743489064 654717087 /nfs/dbraw/zinc/71/70/87/654717087.db2.gz CQKVCJCDBISOKX-UHFFFAOYSA-N 1 0 375.523 1.899 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1 ZINC000834516549 655071373 /nfs/dbraw/zinc/07/13/73/655071373.db2.gz JTBIZACMQJWPAG-LOWVWBTDSA-N 1 0 377.242 1.030 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@H]1NC(=O)c1ccc(Cl)c(I)c1 ZINC000834521901 655071703 /nfs/dbraw/zinc/07/17/03/655071703.db2.gz YHNNVQKXTRSTFF-GZMMTYOYSA-N 1 0 375.597 1.786 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)C(=O)N1CCc2ccc(Br)cc21 ZINC000815861356 655306902 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379.254 1.782 20 30 GDEDRO N#Cc1ncc(Br)cc1N1CCC([N@H+]2CCC[C@@H]2C(N)=O)CC1 ZINC000853454728 655640013 /nfs/dbraw/zinc/64/00/13/655640013.db2.gz XHXNBXDGQGCYIS-CQSZACIVSA-N 1 0 378.274 1.634 20 30 GDEDRO Cn1nc(I)cc1C(=O)N(CCC#N)CCC[NH+](C)C ZINC000865013640 655910242 /nfs/dbraw/zinc/91/02/42/655910242.db2.gz SGEMFMYSJUMXJJ-UHFFFAOYSA-N 1 0 389.241 1.332 20 30 GDEDRO C[N@@H+]1CC[C@H]2CN(C(=O)C(=O)Nc3ccc(Br)c(C#N)c3)CC[C@@H]21 ZINC000874172682 656448094 /nfs/dbraw/zinc/44/80/94/656448094.db2.gz DCVUWWAYMUXAGU-NHYWBVRUSA-N 1 0 391.269 1.812 20 30 GDEDRO C[N@@H+]1CCC[C@H]2[C@H]1CCN2C(=O)C(=O)Nc1ccc(Br)c(C#N)c1 ZINC000874366733 656465374 /nfs/dbraw/zinc/46/53/74/656465374.db2.gz IQQGETKTTIMQAM-CABCVRRESA-N 1 0 391.269 1.954 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)C(=O)NCc2ncc(Br)s2)CC1 ZINC000875182620 656517599 /nfs/dbraw/zinc/51/75/99/656517599.db2.gz TWMIXOSBSFQSHG-UHFFFAOYSA-N 1 0 387.303 1.288 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N(C2CC2)C2CC[NH2+]CC2)s1 ZINC000876507337 656610471 /nfs/dbraw/zinc/61/04/71/656610471.db2.gz BICIFMBNFPVWOB-UHFFFAOYSA-N 1 0 383.539 1.498 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)Nc1cc(Br)cc2c1NC(=O)CO2 ZINC000932431727 657184627 /nfs/dbraw/zinc/18/46/27/657184627.db2.gz BQOGTIPUVZKZED-UHFFFAOYSA-N 1 0 381.230 1.467 20 30 GDEDRO N#Cc1nc(NC(=O)N2CC[NH+]([C@H]3CCC[C@H]3O)CC2)ccc1Br ZINC000883085885 657268604 /nfs/dbraw/zinc/26/86/04/657268604.db2.gz DMSSULLQVRCQGE-UONOGXRCSA-N 1 0 394.273 1.779 20 30 GDEDRO C#CCC[NH+]1CCC(NC(=O)c2ncc(I)s2)CC1 ZINC000883091837 657269586 /nfs/dbraw/zinc/26/95/86/657269586.db2.gz YHVMJSUJHSFYLK-UHFFFAOYSA-N 1 0 389.262 1.965 20 30 GDEDRO C[NH+](C)CCn1nccc1[N-]S(=O)(=O)c1ccc(Br)c(C#N)c1 ZINC000903633706 659364806 /nfs/dbraw/zinc/36/48/06/659364806.db2.gz DFWYQOWOMTWYBH-UHFFFAOYSA-N 1 0 398.286 1.880 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)CC[NH2+]CC[C@@H]2CC[C@H](C(F)(F)F)O2)nc1 ZINC000905556195 659464464 /nfs/dbraw/zinc/46/44/64/659464464.db2.gz LMAIEBRBEZMJIO-QWHCGFSZSA-N 1 0 377.388 1.817 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2CCC[C@]23CC[NH2+]C3)ccc1Br ZINC000906772186 659584473 /nfs/dbraw/zinc/58/44/73/659584473.db2.gz OCTVEKOATVYHHY-MRXNPFEDSA-N 1 0 377.242 1.614 20 30 GDEDRO C=C(CC[NH+](C)C)C(=O)NC[C@H](Oc1ccc(Br)cc1)C(=O)OC ZINC000908087470 659867158 /nfs/dbraw/zinc/86/71/58/659867158.db2.gz UHZMKIUEZPWUBK-HNNXBMFYSA-N 1 0 399.285 1.994 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1 ZINC000913514439 660084676 /nfs/dbraw/zinc/08/46/76/660084676.db2.gz PZPVKFLJJPICFK-UHFFFAOYSA-N 1 0 383.539 1.146 20 30 GDEDRO Cc1ccc(C#N)c(N2CCc3c(nnn3C)[C@H]2COCC[NH+]2CCCC2)n1 ZINC001164712937 720172384 /nfs/dbraw/zinc/17/23/84/720172384.db2.gz IPUZVVYFOJGNMJ-GOSISDBHSA-N 1 0 381.484 1.606 20 30 GDEDRO COc1cc(C#N)nc(N2CCCn3c(=O)cc(C[N@H+](C)C(C)C)nc3C2)c1 ZINC001164812087 720225066 /nfs/dbraw/zinc/22/50/66/720225066.db2.gz CWZWQQPFMOGPBB-UHFFFAOYSA-N 1 0 382.468 1.769 20 30 GDEDRO C[NH+]1CCC(CN2C(=O)CC[C@@H]3[C@H]2CCN3c2ncc3c(C#N)c[nH]c3n2)CC1 ZINC001164834296 720331767 /nfs/dbraw/zinc/33/17/67/720331767.db2.gz ZASKZHLVMLFECO-QZTJIDSGSA-N 1 0 393.495 1.741 20 30 GDEDRO N#Cc1cc(C#N)c(N2CC[N@@H+]3C[C@H](Oc4cncnc4)C[C@H]3C2)nc1Cl ZINC001164740113 720693483 /nfs/dbraw/zinc/69/34/83/720693483.db2.gz QCKYXLVPLHWPSR-LSDHHAIUSA-N 1 0 381.827 1.610 20 30 GDEDRO Cc1nc(C#N)cnc1N1CC[C@@H]2[C@@H](C[C@H](Cn3cncn3)[N@@H+]2CC2CC2)C1 ZINC001164748892 720842465 /nfs/dbraw/zinc/84/24/65/720842465.db2.gz VCCALWXLXJEJDX-QXAKKESOSA-N 1 0 378.484 1.628 20 30 GDEDRO C=CCOc1cc(C)nc(N2CCc3onc(C(=O)NCC[NH+](C)C)c3C2)n1 ZINC001164750102 720955770 /nfs/dbraw/zinc/95/57/70/720955770.db2.gz JYOWOARCGKZKAT-UHFFFAOYSA-N 1 0 386.456 1.192 20 30 GDEDRO COc1nc(N2CC[N@@H+]3C[C@@H](OCc4cccnc4)C[C@H]3C2)c(F)cc1C#N ZINC001164877666 721133932 /nfs/dbraw/zinc/13/39/32/721133932.db2.gz PPURRWIEDWIIAN-IRXDYDNUSA-N 1 0 383.427 1.976 20 30 GDEDRO Cc1nc(Cl)nc(N2CCn3cc(CN4CC[NH+](C)CC4)nc3C2)c1C#N ZINC001164794329 721513928 /nfs/dbraw/zinc/51/39/28/721513928.db2.gz ODDJJHNEMUJUBA-UHFFFAOYSA-N 1 0 386.891 1.274 20 30 GDEDRO C[NH+]1CCN(Cc2cn3c(n2)CN(c2nc4c(cc2C#N)CCC4)CC3)CC1 ZINC001164797157 721518384 /nfs/dbraw/zinc/51/83/84/721518384.db2.gz HNEIWNWKOGBGII-UHFFFAOYSA-N 1 0 377.496 1.406 20 30 GDEDRO C[NH+](C)CCOCc1ncn2c1CN(c1nc(Cl)ncc1C#N)CCC2 ZINC001165000439 722251791 /nfs/dbraw/zinc/25/17/91/722251791.db2.gz PJZPKIHJOKTJJE-UHFFFAOYSA-N 1 0 375.864 1.687 20 30 GDEDRO C=CCNC(=O)c1cccnc1N1CCCn2cnc(COCC[NH+](C)C)c2C1 ZINC001165004061 722256383 /nfs/dbraw/zinc/25/63/83/722256383.db2.gz MEWUJGCDNNGTDF-UHFFFAOYSA-N 1 0 398.511 1.682 20 30 GDEDRO N#Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2C[NH2+]Cc2cccc(-c3nn[nH]n3)c2)[nH]1 ZINC001571298587 946221361 /nfs/dbraw/zinc/22/13/61/946221361.db2.gz HGQUVUOREXIMTJ-NVXWUHKLSA-N 1 0 390.451 1.755 20 30 GDEDRO C[C@H]1CCN(C(=O)c2cc(C#N)c[nH]2)C[C@@H]1CNc1cc[nH+]cc1-c1nn[nH]n1 ZINC001571303862 946350443 /nfs/dbraw/zinc/35/04/43/946350443.db2.gz RFXHDLCFTDHZEN-JSGCOSHPSA-N 1 0 391.439 1.094 20 30 GDEDRO C#CCCOc1ccc(C(=O)N(C)CCNc2cc[nH+]cc2-c2nn[nH]n2)cc1 ZINC001573283035 946704825 /nfs/dbraw/zinc/70/48/25/946704825.db2.gz QVSCXNXAJWEHPO-UHFFFAOYSA-N 1 0 391.435 1.270 20 30 GDEDRO C#CCO[C@@H](C)C(=O)N1CC[C@H]2C[N@H+](Cc3ccc(F)c(-c4nn[nH]n4)c3)C[C@H]21 ZINC001573285811 946789383 /nfs/dbraw/zinc/78/93/83/946789383.db2.gz OAXAPPCUDXAAKI-DHSIGJKJSA-N 1 0 398.442 1.077 20 30 GDEDRO C#Cc1ccc(C(=O)N2CCC[C@@H](CNc3cc[nH+]cc3-c3nn[nH]n3)C2)cn1 ZINC001573287700 946847320 /nfs/dbraw/zinc/84/73/20/946847320.db2.gz KLFHMHQNBHAUNA-AWEZNQCLSA-N 1 0 388.435 1.024 20 30 GDEDRO C#Cc1ccc(C(=O)N[C@H]2C[C@H](C[NH2+]Cc3cccc(-c4nn[nH]n4)c3)C2)nc1 ZINC001573289681 946888003 /nfs/dbraw/zinc/88/80/03/946888003.db2.gz BDJRRSCRYGLVII-SAABIXHNSA-N 1 0 387.447 1.541 20 30 GDEDRO C#Cc1cncc(C(=O)N2CC[C@@H]([NH2+]Cc3cccc(-c4nn[nH]n4)c3)[C@@H]2C)c1 ZINC001573292251 946931600 /nfs/dbraw/zinc/93/16/00/946931600.db2.gz QVAXOVCBWUHKSC-IFXJQAMLSA-N 1 0 387.447 1.636 20 30 GDEDRO C[C@H](C#N)C(=O)N1CC2(C[C@H]1C)CCN(c1cc[nH+]cc1-c1nn[nH]n1)CC2 ZINC001573564180 946990771 /nfs/dbraw/zinc/99/07/71/946990771.db2.gz HJKUSZILTLFLJT-ZIAGYGMSSA-N 1 0 380.456 1.629 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N(C)C1CC(Nc2cc[nH+]cc2-c2nn[nH]n2)C1 ZINC001573294759 946997603 /nfs/dbraw/zinc/99/76/03/946997603.db2.gz KRBFUUUOPUAIIJ-QKRUXVEJSA-N 1 0 383.456 1.066 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N[C@H]1CC[C@H](Nc2cc[nH+]cc2-c2nn[nH]n2)CC1 ZINC001573294897 947001428 /nfs/dbraw/zinc/00/14/28/947001428.db2.gz LYGYUPUQMXWTKG-XSWJXKHESA-N 1 0 397.483 1.504 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)NC1CC(CNc2cc(C)[nH+]cc2-c2nn[nH]n2)C1 ZINC001573295412 947017037 /nfs/dbraw/zinc/01/70/37/947017037.db2.gz QIVGHFFTQHGPFC-GULCKSEBSA-N 1 0 397.483 1.280 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC[C@@H](C[N@H+](C)Cc2cc(-c3nn[nH]n3)ccc2F)C1 ZINC001573566366 947024886 /nfs/dbraw/zinc/02/48/86/947024886.db2.gz BNHAIDCLVOWBHK-KGLIPLIRSA-N 1 0 385.447 1.836 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)NCC1CC([NH2+]Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001573295860 947032008 /nfs/dbraw/zinc/03/20/08/947032008.db2.gz VCHUKEOMGGUJBF-FYOYPEGLSA-N 1 0 396.495 1.832 20 30 GDEDRO C[C@H](C#N)C(=O)N1C[C@H]2C[N@H+](Cc3ccc(-c4nn[nH]n4)cc3F)C[C@@]2(C)C1 ZINC001573569680 947076576 /nfs/dbraw/zinc/07/65/76/947076576.db2.gz DPYRNPYGLHQRMN-PEELUZDISA-N 1 0 383.431 1.446 20 30 GDEDRO C=C[C@@](C)(CC)C(=O)N1CCO[C@@H](CNc2cc(C)[nH+]cc2-c2nn[nH]n2)C1 ZINC001573307182 947178421 /nfs/dbraw/zinc/17/84/21/947178421.db2.gz PWWSEJBPTDUUOY-LIRRHRJNSA-N 1 0 385.472 1.234 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N[C@@H](C)C1C[NH+](Cc2ccc(F)c(-c3nn[nH]n3)c2)C1 ZINC001573310218 947217641 /nfs/dbraw/zinc/21/76/41/947217641.db2.gz UYMZYWRFFCSADP-BUXKBTBVSA-N 1 0 388.447 1.269 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@@H](C)C1CC[NH+](Cc2ccc(F)c(-c3nn[nH]n3)c2)CC1 ZINC001573585796 947268120 /nfs/dbraw/zinc/26/81/20/947268120.db2.gz WRTJHVIKPXVLNC-OLZOCXBDSA-N 1 0 385.447 1.882 20 30 GDEDRO C[C@@H](NC(=O)[C@@H](C)C#N)C1CC[NH+](Cc2cc(F)ccc2-c2nn[nH]n2)CC1 ZINC001573585846 947271972 /nfs/dbraw/zinc/27/19/72/947271972.db2.gz XPRKZJOOLUANLS-QWHCGFSZSA-N 1 0 385.447 1.882 20 30 GDEDRO C=CCC1(C(=O)N[C@@H]2C[N@@H+](Cc3ccccc3-c3nn[nH]n3)C[C@@H]2O)CCC1 ZINC001573330593 947435488 /nfs/dbraw/zinc/43/54/88/947435488.db2.gz ZKCHXWGTBUSWPS-SJORKVTESA-N 1 0 382.468 1.274 20 30 GDEDRO C=CCCO[C@H](C)C(=O)N(C)[C@H]1CC[N@H+](Cc2cccc(-c3nn[nH]n3)c2)C1 ZINC001573334917 947467350 /nfs/dbraw/zinc/46/73/50/947467350.db2.gz JKHQWPXGHMRHLH-QAPCUYQASA-N 1 0 384.484 1.881 20 30 GDEDRO C=CCCO[C@H](C)C(=O)N[C@@H]1CCCC[C@H]1Nc1cc(C)[nH+]cc1-c1nn[nH]n1 ZINC001573335753 947487677 /nfs/dbraw/zinc/48/76/77/947487677.db2.gz CYYPEJJYTJZLBT-DJIMGWMZSA-N 1 0 399.499 1.813 20 30 GDEDRO C=CCCO[C@@H](C)C(=O)N[C@@H]1[C@H]2C[N@H+](Cc3cccc(-c4nn[nH]n4)c3)C[C@H]21 ZINC001573336327 947506589 /nfs/dbraw/zinc/50/65/89/947506589.db2.gz MRLRLMRGFGMULX-VIBAHUMZSA-N 1 0 382.468 1.394 20 30 GDEDRO C=CCOCCCC(=O)N1C[C@@H]([NH2+]Cc2ccc(-c3nn[nH]n3)cc2)C[C@H]1C ZINC001573348118 947580009 /nfs/dbraw/zinc/58/00/09/947580009.db2.gz MHZOQXWYAPIVMQ-QAPCUYQASA-N 1 0 384.484 1.929 20 30 GDEDRO C=CCOCC[N@@H+]1CC[C@@H]2[C@@H](CCCN2C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1 ZINC001573349150 947591657 /nfs/dbraw/zinc/59/16/57/947591657.db2.gz ZIXOFPGOMBYRGR-WMLDXEAASA-N 1 0 385.472 1.324 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)N(C)C1CC([NH2+]Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573351626 947617139 /nfs/dbraw/zinc/61/71/39/947617139.db2.gz UQBGZXNFKQQXEI-VHMBPLKRSA-N 1 0 388.497 1.598 20 30 GDEDRO CC(C)C[C@H](CNc1cc[nH+]cc1-c1nn[nH]n1)NC(=O)c1ccc(C#N)[nH]1 ZINC001574157384 950231866 /nfs/dbraw/zinc/23/18/66/950231866.db2.gz AAVPLEDIWKNQMZ-CYBMUJFWSA-N 1 0 379.428 1.140 20 30 GDEDRO C[C@@H]1[C@@H]([NH2+]Cc2ccc(C#N)cc2)CCN1C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001575905429 950294950 /nfs/dbraw/zinc/29/49/50/950294950.db2.gz CJSIMSNERYOXOT-WBMJQRKESA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@@H](CNC(=O)c1cc(-c2nn[nH]n2)c[nH]1)[N@H+](C)Cc1ccc(F)c(C#N)c1 ZINC001574991379 950396601 /nfs/dbraw/zinc/39/66/01/950396601.db2.gz KVMWPHYUPRWWPQ-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@H](C[C@H](C)[NH2+]Cc1cccc(C#N)c1)NC(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001574530725 950996623 /nfs/dbraw/zinc/99/66/23/950996623.db2.gz WHNRHHRKNDGTSC-STQMWFEESA-N 1 0 378.440 1.753 20 30 GDEDRO C[C@H](C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1F)N(C)C(=O)c1c[nH]c(C#N)c1 ZINC001575090262 951758812 /nfs/dbraw/zinc/75/88/12/951758812.db2.gz KGOZPDPJJRMUNV-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H](CNC(=O)c1c[nH]c(C#N)c1)C[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001575101733 951864291 /nfs/dbraw/zinc/86/42/91/951864291.db2.gz IYTJNJMFXAVVEX-NSHDSACASA-N 1 0 382.403 1.361 20 30 GDEDRO C[C@](C[NH2+]Cc1cccc(-c2nn[nH]n2)c1)(NC(=O)c1ccc(C#N)[nH]1)C1CC1 ZINC001575105811 951898109 /nfs/dbraw/zinc/89/81/09/951898109.db2.gz NVFDWFWBGJPFEA-HXUWFJFHSA-N 1 0 390.451 1.755 20 30 GDEDRO N#Cc1c[nH]c(C(=O)N2CCC[C@H]([NH2+]Cc3cccc(-c4nn[nH]n4)c3)C2)c1 ZINC001571120499 952505449 /nfs/dbraw/zinc/50/54/49/952505449.db2.gz OBMQNVQTAHGWTA-INIZCTEOSA-N 1 0 376.424 1.461 20 30 GDEDRO C[N@H+](Cc1ccc(-c2nn[nH]n2)cc1)[C@@H]1CCN(C(=O)c2cc(C#N)c[nH]2)C1 ZINC001571121074 952515299 /nfs/dbraw/zinc/51/52/99/952515299.db2.gz VZJNQUCMSDHWHY-MRXNPFEDSA-N 1 0 376.424 1.413 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)N2CSC[C@H]2C(=O)Nc2ncc(C)s2)CC1 ZINC000264166648 531171140 /nfs/dbraw/zinc/17/11/40/531171140.db2.gz NFOHYRCDJXWRRS-AWEZNQCLSA-N 1 0 378.523 1.637 20 30 GDEDRO C[C@@H]1CC[C@@H](C)[NH+]1CCN1CCN(S(=O)(=O)c2ccc(C#N)s2)CC1 ZINC000435434510 531262867 /nfs/dbraw/zinc/26/28/67/531262867.db2.gz YMKQVFWQQOMBPQ-HUUCEWRRSA-N 1 0 382.555 1.799 20 30 GDEDRO COCC[N@@H+]1CC[C@H](NC(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C1 ZINC000293265445 531411782 /nfs/dbraw/zinc/41/17/82/531411782.db2.gz DQJSPQLPPDNWGX-ZDUSSCGKSA-N 1 0 395.257 1.096 20 30 GDEDRO C[N@H+]1CC=C(CNC(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC1 ZINC000293767195 531442085 /nfs/dbraw/zinc/44/20/85/531442085.db2.gz PIPLYMLDNDFZLV-UHFFFAOYSA-N 1 0 377.242 1.637 20 30 GDEDRO C=CCN(C)S(=O)(=O)c1ccc(NC(=O)N[C@H](CC[NH3+])C(F)F)cc1 ZINC000414898671 531464187 /nfs/dbraw/zinc/46/41/87/531464187.db2.gz SZTSWGDWRCHFIJ-CYBMUJFWSA-N 1 0 376.429 1.597 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)N1C[C@H]2C[NH2+]C[C@H]2C1 ZINC000415674483 531512703 /nfs/dbraw/zinc/51/27/03/531512703.db2.gz ORUMRPUMBBFLIW-TXEJJXNPSA-N 1 0 394.269 1.630 20 30 GDEDRO C[C@@]1(CNC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CCC[NH2+]C1 ZINC000415565762 531495319 /nfs/dbraw/zinc/49/53/19/531495319.db2.gz DWAKVQPGEQYRDX-MRXNPFEDSA-N 1 0 379.258 1.765 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)N[C@@H](C(N)=O)c1cccc(Br)c1 ZINC000297027408 531750383 /nfs/dbraw/zinc/75/03/83/531750383.db2.gz VSXRIKPGSYMLRG-CQSZACIVSA-N 1 0 381.274 1.230 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(C(=O)N2C[C@@H]([NH+](C)C)[C@@H](SC)C2)cc1 ZINC000270407320 531866077 /nfs/dbraw/zinc/86/60/77/531866077.db2.gz AHFZOMHUMSMQMF-CVEARBPZSA-N 1 0 383.539 1.269 20 30 GDEDRO C[NH+](C)[C@@H](CNC(=O)C(=O)Nc1cccc(C#N)c1Br)C1CC1 ZINC000419693757 531958004 /nfs/dbraw/zinc/95/80/04/531958004.db2.gz IMRWYEGCTAAYRT-ZDUSSCGKSA-N 1 0 379.258 1.716 20 30 GDEDRO N#Cc1cc(Br)ccc1CC(=O)N1CCC([N@@H+]2CC[C@@H](O)C2)CC1 ZINC000598451661 531982403 /nfs/dbraw/zinc/98/24/03/531982403.db2.gz WNYBSBFIAJAPNE-QGZVFWFLSA-N 1 0 392.297 1.921 20 30 GDEDRO CN(Cc1ccccc1Br)C(=O)CCNC(=O)[C@@H]([NH3+])CCCC#N ZINC000424145605 532084391 /nfs/dbraw/zinc/08/43/91/532084391.db2.gz VEHCDEZUJRWXNT-HNNXBMFYSA-N 1 0 395.301 1.935 20 30 GDEDRO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)NC2CCC(S(C)(=O)=O)CC2)C1 ZINC000330934589 532134823 /nfs/dbraw/zinc/13/48/23/532134823.db2.gz JLXXMFKEBRFLMX-PCKAHOCUSA-N 1 0 375.535 1.203 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2CCC[C@@]3(CC[NH2+]C3)C2)cc1Br ZINC000331439562 532144609 /nfs/dbraw/zinc/14/46/09/532144609.db2.gz RJBUMUYQWVHCBX-KRWDZBQOSA-N 1 0 391.269 1.861 20 30 GDEDRO Cc1c(NC(=O)C(=O)NC[C@@H]2CC[N@@H+](C)C2)ccc(Br)c1C#N ZINC000425745430 532148823 /nfs/dbraw/zinc/14/88/23/532148823.db2.gz QGJSMDJLMDWXEI-NSHDSACASA-N 1 0 379.258 1.636 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2CC[C@@H]3[NH2+]CC[C@H]3C2)ccc1Br ZINC000332570035 532196030 /nfs/dbraw/zinc/19/60/30/532196030.db2.gz WBHKGFFTVNLFDW-HZMBPMFUSA-N 1 0 377.242 1.470 20 30 GDEDRO C[C@@H]1C[N@@H+](C2CC2)C[C@H]1NC(=O)C(=O)Nc1ccc(C#N)c(Br)c1 ZINC000288627995 532300021 /nfs/dbraw/zinc/30/00/21/532300021.db2.gz DULXUSRVVMHPIZ-MEBBXXQBSA-N 1 0 391.269 1.858 20 30 GDEDRO C[NH+](C)C1(CNC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CCC1 ZINC000289291126 532320657 /nfs/dbraw/zinc/32/06/57/532320657.db2.gz UPJJYEFJXNDIHR-UHFFFAOYSA-N 1 0 379.258 1.860 20 30 GDEDRO C=C(C)C[NH+]1CCC(NC(=O)COc2ccc(-c3nn[nH]n3)cc2OC)CC1 ZINC000735398634 598361397 /nfs/dbraw/zinc/36/13/97/598361397.db2.gz MNADFAPMQNWMSD-UHFFFAOYSA-N 1 0 386.456 1.411 20 30 GDEDRO C[NH+](C)CCNC(=O)c1cccc(C[NH2+][C@H](C(=O)[O-])c2ccc(C#N)cc2)c1 ZINC000737367822 600597529 /nfs/dbraw/zinc/59/75/29/600597529.db2.gz SNURMYOILXHBRM-IBGZPJMESA-N 1 0 380.448 1.765 20 30 GDEDRO C#CCN1CCN(C(=O)C[N@@H+](CC)[C@@H](C)c2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000819701761 606099538 /nfs/dbraw/zinc/09/95/38/606099538.db2.gz MCIADZSSRBQDGU-INIZCTEOSA-N 1 0 381.484 1.027 20 30 GDEDRO C[C@H]([NH2+]CCS(=O)(=O)c1cccc(C#N)c1)c1ccc(-c2nn[nH]n2)cc1 ZINC000824598224 607815199 /nfs/dbraw/zinc/81/51/99/607815199.db2.gz BYOFWXHOFVVZDX-ZDUSSCGKSA-N 1 0 382.449 1.863 20 30 GDEDRO COc1cc(-c2nn[nH]n2)ccc1CON=C(N)c1ccc(C[NH+](C)C)cc1 ZINC000826172911 608325665 /nfs/dbraw/zinc/32/56/65/608325665.db2.gz DCDCANKEDVSENG-UHFFFAOYSA-N 1 0 381.440 1.774 20 30 GDEDRO O=C(NCC[NH2+][C@@H]1CCCc2cc(-c3nn[nH]n3)ccc21)C1N=CC=CC1=O ZINC000826477693 608522088 /nfs/dbraw/zinc/52/20/88/608522088.db2.gz JHWXFVGVIFQPKD-KIJUOZEOSA-N 1 0 379.424 1.360 20 30 GDEDRO C[NH+]=C(NCC(=O)NC(C)C)N[C@H]1CCN(c2ccc(Br)cc2)C1 ZINC000177599139 644918997 /nfs/dbraw/zinc/91/89/97/644918997.db2.gz MFMVQDSRUIUOAC-AWEZNQCLSA-N 1 0 396.333 1.717 20 30 GDEDRO CC[NH+]=C(NCc1ccc(Cl)s1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000179125485 644930896 /nfs/dbraw/zinc/93/08/96/644930896.db2.gz 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ZINC000331312858 645497047 /nfs/dbraw/zinc/49/70/47/645497047.db2.gz IABINUQOSQODOP-ZDUSSCGKSA-N 1 0 389.237 1.838 20 30 GDEDRO N#Cc1ccc(OCC(=O)NC[C@@H]2CCC[N@H+]2CCCO)cc1Br ZINC000452345934 647321660 /nfs/dbraw/zinc/32/16/60/647321660.db2.gz STUXNMRZSXUBGL-AWEZNQCLSA-N 1 0 396.285 1.663 20 30 GDEDRO C[NH+](C)CCNS(=O)(=O)c1cccc(NC(=O)c2ccc(C#N)s2)c1 ZINC000462766791 647544077 /nfs/dbraw/zinc/54/40/77/647544077.db2.gz WJRUXSVOAPJOBF-UHFFFAOYSA-N 1 0 378.479 1.712 20 30 GDEDRO N#Cc1ccc(NC(=O)CC[N@H+]2CCC[C@@H](CS(N)(=O)=O)C2)cc1Cl ZINC000510636933 648333916 /nfs/dbraw/zinc/33/39/16/648333916.db2.gz DXDAXUYYWUCGCI-GFCCVEGCSA-N 1 0 384.889 1.541 20 30 GDEDRO CN(CC[NH2+]Cc1cnc2c(C#N)cnn2c1)S(=O)(=O)c1cccs1 ZINC000515384812 648493746 /nfs/dbraw/zinc/49/37/46/648493746.db2.gz LPADWSMOEQSORT-UHFFFAOYSA-N 1 0 376.467 1.073 20 30 GDEDRO CN(CCC#N)C[C@H](O)C[NH2+][C@H]1CCN(c2ccc(Cl)cc2Cl)C1=O ZINC000571636685 651080185 /nfs/dbraw/zinc/08/01/85/651080185.db2.gz LJFZBYPRKVUDDB-HIFRSBDPSA-N 1 0 385.295 1.895 20 30 GDEDRO CC[C@H]1CN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC[C@H]1[NH3+] ZINC000591303836 652160845 /nfs/dbraw/zinc/16/08/45/652160845.db2.gz DDKNWTHXWDZCPM-IINYFYTJSA-N 1 0 379.258 1.845 20 30 GDEDRO CC[C@@H]1CN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CC[C@@H]1[NH3+] ZINC000591304022 652160850 /nfs/dbraw/zinc/16/08/50/652160850.db2.gz KFTWRRKDLUESKR-YGRLFVJLSA-N 1 0 379.258 1.845 20 30 GDEDRO CN(CCC#N)C[C@@H](O)C[NH2+][C@@H]1CCN(c2ccc(Cl)c(Cl)c2)C1=O ZINC000591758782 652165205 /nfs/dbraw/zinc/16/52/05/652165205.db2.gz KIFPCSPZWCWYQE-XJKSGUPXSA-N 1 0 385.295 1.895 20 30 GDEDRO C[C@H]1C(=O)N(CC[NH+](C)C)CN1C(=O)Nc1ccc(C#N)c(Br)c1 ZINC000592258203 652179414 /nfs/dbraw/zinc/17/94/14/652179414.db2.gz MZWJHIYXPSZKEA-NSHDSACASA-N 1 0 394.273 1.904 20 30 GDEDRO C[C@@H]1CN(C(=O)Cc2ccc(Br)cc2C#N)[C@@H](C)C[N@@H+]1CCO ZINC000593743770 652246367 /nfs/dbraw/zinc/24/63/67/652246367.db2.gz DTKAKPRJGLYIHK-OLZOCXBDSA-N 1 0 380.286 1.777 20 30 GDEDRO C[NH+](C)[C@H]1C[C@@H](CNC(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C1 ZINC000594318721 652278287 /nfs/dbraw/zinc/27/82/87/652278287.db2.gz QRQUWOHRKQIAQN-GSJFWJNXSA-N 1 0 379.258 1.716 20 30 GDEDRO N#CCCCC[C@@H]([NH3+])C(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1 ZINC000594427353 652283555 /nfs/dbraw/zinc/28/35/55/652283555.db2.gz IMELZLZJRSSPJY-CQSZACIVSA-N 1 0 384.527 1.429 20 30 GDEDRO N#Cc1ccc(NC(=O)NCCC[N@H+]2CCC[C@H]2C(N)=O)cc1Br ZINC000599787392 652514669 /nfs/dbraw/zinc/51/46/69/652514669.db2.gz BZQNKSIGAOPLOJ-AWEZNQCLSA-N 1 0 394.273 1.782 20 30 GDEDRO Cn1cc(I)c(C(=O)N(CCC#N)CCC[NH+](C)C)n1 ZINC000602924921 652657395 /nfs/dbraw/zinc/65/73/95/652657395.db2.gz KPIQQVBATMGOCR-UHFFFAOYSA-N 1 0 389.241 1.332 20 30 GDEDRO C[N@@H+]1CCC[C@@H]1C(=O)N1CCN(c2cc(C#N)c(Br)cn2)CC1 ZINC000603312976 652696924 /nfs/dbraw/zinc/69/69/24/652696924.db2.gz BMOBHCHNYMMHQD-CQSZACIVSA-N 1 0 378.274 1.459 20 30 GDEDRO CCO[C@@H](CNC(=O)COc1ccc(C#N)c(Br)c1)C[NH+](C)C ZINC000831714168 654993818 /nfs/dbraw/zinc/99/38/18/654993818.db2.gz UNSJDDOKPSBRJE-AWEZNQCLSA-N 1 0 384.274 1.782 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)N[C@H]1CC[N@@H+](CCCOCC)C[C@@H]1C ZINC000806224752 655061416 /nfs/dbraw/zinc/06/14/16/655061416.db2.gz SIPHXAWSGQTUDW-JSGCOSHPSA-N 1 0 390.322 1.264 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@H]1NC(=O)c1cc(I)cc([N+](=O)[O-])c1 ZINC000834485140 655070099 /nfs/dbraw/zinc/07/00/99/655070099.db2.gz SEMXLJSXWZWBHD-GZMMTYOYSA-N 1 0 386.149 1.041 20 30 GDEDRO CC(=NNC(=S)NCCC[NH+](C)C)c1cc(S(N)(=O)=O)c(C)cc1C ZINC000794510542 655145503 /nfs/dbraw/zinc/14/55/03/655145503.db2.gz RSNGKSLYSTZCRR-UHFFFAOYSA-N 1 0 385.559 1.091 20 30 GDEDRO C[C@@H]([NH2+]CC1(CC#N)CC1)c1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1 ZINC000797586230 655246521 /nfs/dbraw/zinc/24/65/21/655246521.db2.gz AMOZIEPCEFCMLK-CYBMUJFWSA-N 1 0 385.511 1.757 20 30 GDEDRO CCOC(=O)c1c(NC(=O)N[C@@H]2C[NH2+]C[C@H]2C#N)sc2c1CCSC2 ZINC000841161085 655311137 /nfs/dbraw/zinc/31/11/37/655311137.db2.gz WXCVNVFOXKOWCH-MWLCHTKSSA-N 1 0 380.495 1.947 20 30 GDEDRO CCOC(=O)c1cc(Br)ccc1NC(=O)N[C@@H]1C[NH2+]C[C@H]1C#N ZINC000841159889 655311198 /nfs/dbraw/zinc/31/11/98/655311198.db2.gz CABVPAJRFODEQD-NOZJJQNGSA-N 1 0 381.230 1.859 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)Nc1ccnn1Cc1cccc(Br)c1 ZINC000841199769 655313606 /nfs/dbraw/zinc/31/36/06/655313606.db2.gz ZNNJKJPZHAMJQO-OCCSQVGLSA-N 1 0 389.257 1.927 20 30 GDEDRO COc1ccc(NC(=O)N[C@H]2C[NH2+]C[C@H]2C#N)c(I)c1 ZINC000841215535 655314803 /nfs/dbraw/zinc/31/48/03/655314803.db2.gz NRNRKQRORGYSFY-PELKAZGASA-N 1 0 386.193 1.533 20 30 GDEDRO COC(=O)c1c(C)c(NC(=O)N[C@@H]2C[NH2+]C[C@@H]2C#N)ccc1Br ZINC000841216415 655315024 /nfs/dbraw/zinc/31/50/24/655315024.db2.gz JZERLLZSEUQUDK-JOYOIKCWSA-N 1 0 381.230 1.777 20 30 GDEDRO COC(=O)c1cc(Br)c(OC)cc1NC(=O)N[C@H]1C[NH2+]C[C@@H]1C#N ZINC000841241667 655316661 /nfs/dbraw/zinc/31/66/61/655316661.db2.gz REJSFSRVOGPUMZ-UFBFGSQYSA-N 1 0 397.229 1.477 20 30 GDEDRO CSCC[C@H]([NH3+])C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2C)c1 ZINC000843391301 655394068 /nfs/dbraw/zinc/39/40/68/655394068.db2.gz VDBPHAMNPZWCFH-SQQITKIUSA-N 1 0 384.527 1.518 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)NCC[N@H+]2CC=C(C)CC2)s1 ZINC000821950385 655437723 /nfs/dbraw/zinc/43/77/23/655437723.db2.gz RMCDESIDWQYTGF-UHFFFAOYSA-N 1 0 383.539 1.523 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)NC(C)(C)CCC[NH+](C)C)s1 ZINC000823369858 655461609 /nfs/dbraw/zinc/46/16/09/655461609.db2.gz NLNLITZXSADJBT-UHFFFAOYSA-N 1 0 387.571 1.992 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)NC(C)(C)C[NH+]2CCCC2)s1 ZINC000823468316 655463546 /nfs/dbraw/zinc/46/35/46/655463546.db2.gz OYMOHZZCLUWJBW-UHFFFAOYSA-N 1 0 385.555 1.746 20 30 GDEDRO C[NH+]=C(NCCNS(=O)(=O)c1ccc(F)cc1Cl)NCc1ccco1 ZINC000848988510 655517095 /nfs/dbraw/zinc/51/70/95/655517095.db2.gz JIKRLYIQWQKVGX-UHFFFAOYSA-N 1 0 388.852 1.716 20 30 GDEDRO CN(C)c1ccc(C#N)cc1C[NH2+]C[C@@H](O)CS(=O)(=O)c1cccs1 ZINC000865509042 655920820 /nfs/dbraw/zinc/92/08/20/655920820.db2.gz VMSCIPQNLGKTNR-OAHLLOKOSA-N 1 0 379.507 1.610 20 30 GDEDRO C[NH+]1CCN(C2CCN(S(=O)(=O)c3ccc(Cl)c(C#N)c3)CC2)CC1 ZINC000867817966 656121351 /nfs/dbraw/zinc/12/13/51/656121351.db2.gz ZAVRIILATUQDEA-UHFFFAOYSA-N 1 0 382.917 1.612 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@@H]2CC[NH2+]C3(CCC3)C2)s1 ZINC000876936930 656641145 /nfs/dbraw/zinc/64/11/45/656641145.db2.gz YYRKYCSVNQSGNF-CYBMUJFWSA-N 1 0 383.539 1.546 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC3CCC2(C[NH3+])CC3)s1 ZINC000876942245 656641438 /nfs/dbraw/zinc/64/14/38/656641438.db2.gz SHBJGIPJLHYDQU-UHFFFAOYSA-N 1 0 383.539 1.485 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2C[C@@H]3CCC[C@]3(C[NH3+])C2)s1 ZINC000876946421 656641980 /nfs/dbraw/zinc/64/19/80/656641980.db2.gz LIKXLWCVJAWJRN-GUYCJALGSA-N 1 0 383.539 1.342 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)NC[C@H]2C[C@H]3CC[C@@H](C2)[NH2+]3)s1 ZINC000877246207 656660861 /nfs/dbraw/zinc/66/08/61/656660861.db2.gz RPKDUOFPKRCJJJ-BTTYYORXSA-N 1 0 383.539 1.402 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCC[C@H]3C[NH2+]CC[C@H]32)s1 ZINC000877265656 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C=C[C@@H](C(=O)N1CC[C@@H](Nc2cc(C)[nH+]cc2-c2nn[nH]n2)C1)c1ccccc1 ZINC001573300748 947119677 /nfs/dbraw/zinc/11/96/77/947119677.db2.gz NBDSBMQICBRIKK-IAGOWNOFSA-N 1 0 389.463 1.975 20 30 GDEDRO C[C@H](C#N)C(=O)NC1(C2CC[NH+](Cc3ccc(-c4nn[nH]n4)s3)CC2)CC1 ZINC001573573963 947126559 /nfs/dbraw/zinc/12/65/59/947126559.db2.gz QBYHCWBNMLDLEP-GFCCVEGCSA-N 1 0 385.497 1.949 20 30 GDEDRO C[C@@H](C#N)C(=O)NCC1(C)CC[NH+](Cc2ccc(-c3nn[nH]n3)c(F)c2)CC1 ZINC001573576134 947147158 /nfs/dbraw/zinc/14/71/58/947147158.db2.gz DAFNBCJOHPGTOK-ZDUSSCGKSA-N 1 0 385.447 1.884 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N1CC[C@H](C[N@@H+](C)Cc2ccccc2-c2nn[nH]n2)C1 ZINC001573309130 947192273 /nfs/dbraw/zinc/19/22/73/947192273.db2.gz CXGDNYQTMAYBIH-FOIQADDNSA-N 1 0 384.484 1.474 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N1CCC[C@@H](C[NH2+]Cc2ccccc2-c2nn[nH]n2)C1 ZINC001573309380 947198344 /nfs/dbraw/zinc/19/83/44/947198344.db2.gz IDWDHGGTPZSAQI-MGPUTAFESA-N 1 0 384.484 1.522 20 30 GDEDRO 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C=CCOCC(=O)N[C@@H](CNc1cc(C)[nH+]cc1-c1nn[nH]n1)C1CCCC1 ZINC001573343797 947565046 /nfs/dbraw/zinc/56/50/46/947565046.db2.gz SUEYVIPKPFGZIN-KRWDZBQOSA-N 1 0 385.472 1.282 20 30 GDEDRO CC#CCCCC(=O)N[C@@H]1C[N@@H+](Cc2cccc(-c3nn[nH]n3)c2)C[C@H]1OC ZINC001573357903 947654266 /nfs/dbraw/zinc/65/42/66/947654266.db2.gz BPTOKJZVKDEXOE-QZTJIDSGSA-N 1 0 382.468 1.376 20 30 GDEDRO CC(C)C[C@H](C[NH2+]CC#Cc1ccccc1)NC(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001574151045 950053942 /nfs/dbraw/zinc/05/39/42/950053942.db2.gz JYWWIRZGPFUMNV-QGZVFWFLSA-N 1 0 391.479 1.981 20 30 GDEDRO C[C@H]1[C@H]([NH2+]Cc2ccc(-c3nn[nH]n3)cc2)CCN1C(=O)c1cc(C#N)c[nH]1 ZINC001575905737 950297402 /nfs/dbraw/zinc/29/74/02/950297402.db2.gz DWZKDEOSZLIIDQ-BLLLJJGKSA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@@H]1[C@H]([NH2+]Cc2ccccc2-c2nn[nH]n2)CCN1C(=O)c1c[nH]c(C#N)c1 ZINC001575908141 950355988 /nfs/dbraw/zinc/35/59/88/950355988.db2.gz AMTRCCVQAIWPLD-SJKOYZFVSA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@H]1[C@@H]([NH2+]Cc2ccc(-c3nn[nH]n3)s2)CCN1C(=O)c1cc(C#N)c[nH]1 ZINC001575908296 950358236 /nfs/dbraw/zinc/35/82/36/950358236.db2.gz UDEKVTXRTWXJQG-GWCFXTLKSA-N 1 0 382.453 1.521 20 30 GDEDRO C[C@H](CN(C)C(=O)c1cc(-c2nn[nH]n2)c[nH]1)[NH2+]CC#Cc1ccc(F)cc1 ZINC001574744743 950364274 /nfs/dbraw/zinc/36/42/74/950364274.db2.gz AKIUIFDNVPJQBI-CYBMUJFWSA-N 1 0 381.415 1.436 20 30 GDEDRO C[C@H](CNC(=O)c1cc(-c2nn[nH]n2)c[nH]1)[NH2+]Cc1ccc(OCC#N)cc1 ZINC001574997923 950555463 /nfs/dbraw/zinc/55/54/63/950555463.db2.gz ZHANJOIMLYWHON-GFCCVEGCSA-N 1 0 380.412 1.005 20 30 GDEDRO C[C@H](CNC(=O)c1ccc(C#N)[nH]1)[N@H+](C)Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001575017445 950995449 /nfs/dbraw/zinc/99/54/49/950995449.db2.gz GKLSRJRETMMWBC-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H](C[C@H](C)NC(=O)c1ccc(-c2nn[nH]n2)[nH]1)[NH2+]Cc1ccccc1C#N ZINC001574530743 950997413 /nfs/dbraw/zinc/99/74/13/950997413.db2.gz WMBRIIZVMGOVJQ-OLZOCXBDSA-N 1 0 378.440 1.753 20 30 GDEDRO C[C@@H](CNC(=O)c1cc(C#N)c[nH]1)C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1F ZINC001575091572 951778336 /nfs/dbraw/zinc/77/83/36/951778336.db2.gz VHPJTPCCYOEZJA-LLVKDONJSA-N 1 0 382.403 1.361 20 30 GDEDRO N#Cc1cccc(C[NH2+][C@H]2CCCN(C(=O)c3cc(-c4nn[nH]n4)c[nH]3)C2)c1 ZINC001571119864 952495397 /nfs/dbraw/zinc/49/53/97/952495397.db2.gz GWAUCVWIVBJWIL-INIZCTEOSA-N 1 0 376.424 1.461 20 30 GDEDRO CCCS(=O)(=O)NC1CC[NH+](CCC(=O)Nc2sccc2C#N)CC1 ZINC000030133367 530597912 /nfs/dbraw/zinc/59/79/12/530597912.db2.gz OYDIWDKCDPCZRO-UHFFFAOYSA-N 1 0 384.527 1.742 20 30 GDEDRO N#Cc1ccc(C[NH2+]Cc2ccc(S(=O)(=O)N3CCOCC3)cc2)s1 ZINC000176942628 530694263 /nfs/dbraw/zinc/69/42/63/530694263.db2.gz KEYUIRKLKGKZKP-UHFFFAOYSA-N 1 0 377.491 1.930 20 30 GDEDRO C[C@@H](O)C[NH+]1CCC(CN(C)S(=O)(=O)c2ccc(C#N)cc2Cl)CC1 ZINC000183698631 530819200 /nfs/dbraw/zinc/81/92/00/530819200.db2.gz HVKNSECCDGKLTO-CYBMUJFWSA-N 1 0 385.917 1.925 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CNC(=O)CC[NH3+])c(Cl)c1 ZINC000261978621 531104480 /nfs/dbraw/zinc/10/44/80/531104480.db2.gz CHKKKLBHQNJVBJ-CYBMUJFWSA-N 1 0 384.889 1.220 20 30 GDEDRO CC[NH+]=C(NC[C@@H](c1cccs1)N(C)C)N1CCS(=O)(=O)C(C)(C)C1 ZINC000261999036 531104734 /nfs/dbraw/zinc/10/47/34/531104734.db2.gz TYPQNUQUXRMKBS-AWEZNQCLSA-N 1 0 386.587 1.825 20 30 GDEDRO CS(=O)(=O)N1CC[C@@H](CNC(=[NH2+])Nc2ccccc2OC(F)(F)F)C1 ZINC000133856996 531095534 /nfs/dbraw/zinc/09/55/34/531095534.db2.gz WJHWXNYQBDIQCC-JTQLQIEISA-N 1 0 380.392 1.593 20 30 GDEDRO CC[NH+]=C(NC[C@H](c1cccs1)N(C)C)N1CCS(=O)(=O)C(C)(C)C1 ZINC000261999037 531105052 /nfs/dbraw/zinc/10/50/52/531105052.db2.gz TYPQNUQUXRMKBS-CQSZACIVSA-N 1 0 386.587 1.825 20 30 GDEDRO C[NH+]=C(NC[C@H]1CCS(=O)(=O)C1)N1CC[C@H](Oc2ccccc2Cl)C1 ZINC000262335866 531117542 /nfs/dbraw/zinc/11/75/42/531117542.db2.gz BUJURBIACXAPAW-KGLIPLIRSA-N 1 0 385.917 1.803 20 30 GDEDRO C[NH+]=C(NC[C@H](O)COc1ccc(I)cc1)NC1CC1 ZINC000264027728 531165725 /nfs/dbraw/zinc/16/57/25/531165725.db2.gz CFGBAGNUCDAALR-LBPRGKRZSA-N 1 0 389.237 1.358 20 30 GDEDRO C[N@H+](CCC(=O)Nc1ccc(C#N)c(Cl)c1)[C@@H]1CCN(S(C)(=O)=O)C1 ZINC000292157928 531337628 /nfs/dbraw/zinc/33/76/28/531337628.db2.gz KQLIRCNNXFZYRG-CQSZACIVSA-N 1 0 384.889 1.506 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)N[C@@H]2CN(c3ccc(Br)cc3)C2=O)CC1 ZINC000293582503 531430609 /nfs/dbraw/zinc/43/06/09/531430609.db2.gz ATEDDIGRAYTJRG-MRXNPFEDSA-N 1 0 390.281 1.626 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)CCNC(=O)c1ccc(Br)cc1 ZINC000293903423 531451755 /nfs/dbraw/zinc/45/17/55/531451755.db2.gz FKQQEAKSWAPYDT-UHFFFAOYSA-N 1 0 380.286 1.640 20 30 GDEDRO N#Cc1cccc(C(=O)NCCC[N@H+]2CCC[C@H](C(N)=O)C2)c1Br ZINC000448873720 531461689 /nfs/dbraw/zinc/46/16/89/531461689.db2.gz LAQLCRVJFQVAOT-ZDUSSCGKSA-N 1 0 393.285 1.638 20 30 GDEDRO C[C@@H]1C[N@@H+](C2CC2)C[C@@H]1NC(=O)C(=O)Nc1ccc(Br)c(C#N)c1 ZINC000294239837 531468116 /nfs/dbraw/zinc/46/81/16/531468116.db2.gz YGHVWMWWPPLZJG-BMIGLBTASA-N 1 0 391.269 1.858 20 30 GDEDRO C[C@H]1C[N@@H+](C2CC2)C[C@@H]1NC(=O)C(=O)Nc1ccc(Br)c(C#N)c1 ZINC000294239840 531468717 /nfs/dbraw/zinc/46/87/17/531468717.db2.gz YGHVWMWWPPLZJG-BONVTDFDSA-N 1 0 391.269 1.858 20 30 GDEDRO C[NH+]1CCC(O)(CNC(=O)COc2ccc(C#N)c(Br)c2)CC1 ZINC000449957851 531481927 /nfs/dbraw/zinc/48/19/27/531481927.db2.gz FGZWLDDJDPTXMV-UHFFFAOYSA-N 1 0 382.258 1.272 20 30 GDEDRO C[N@H+](CCNS(=O)(=O)c1cc(Br)c(C#N)cc1F)C1CC1 ZINC000451112306 531551862 /nfs/dbraw/zinc/55/18/62/531551862.db2.gz IMQCKZUSNKRUMR-UHFFFAOYSA-N 1 0 376.251 1.832 20 30 GDEDRO C[C@H](C#N)CN(C)S(=O)(=O)NC[C@H]1CSCCN1Cc1ccccc1 ZINC000282422024 531751774 /nfs/dbraw/zinc/75/17/74/531751774.db2.gz TZQXNOBTMZXTPK-WBVHZDCISA-N 1 0 382.555 1.530 20 30 GDEDRO COCC[N@H+](C)CCCNC(=O)C(=O)Nc1cccc(C#N)c1Br ZINC000419635348 531946636 /nfs/dbraw/zinc/94/66/36/531946636.db2.gz DBEFBZFXTKTNKQ-UHFFFAOYSA-N 1 0 397.273 1.344 20 30 GDEDRO C[C@H]1[C@H](NC(=O)C(=O)Nc2cccc(C#N)c2Br)CCC[N@@H+]1C ZINC000419679885 531954095 /nfs/dbraw/zinc/95/40/95/531954095.db2.gz QEYNFXUEJDCYSD-CMPLNLGQSA-N 1 0 379.258 1.858 20 30 GDEDRO CCCO[C@@H]1CCCN(CC(=O)NC(=O)N[C@H]2CCS(=O)(=O)C2)CC1 ZINC000329154066 532097361 /nfs/dbraw/zinc/09/73/61/532097361.db2.gz AKHAZQCYZWJVIA-UONOGXRCSA-N 1 0 375.491 1.325 20 30 GDEDRO C[NH+](C)[C@]1(CNC(=O)N2CCn3c(nnc3C(F)(F)F)C2)CCSC1 ZINC000330043352 532113401 /nfs/dbraw/zinc/11/34/01/532113401.db2.gz AFUKJQUIZMHRKZ-ZDUSSCGKSA-N 1 0 378.424 1.464 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2C[C@@H]3CC[NH2+]C[C@@H]3C2)cc1Br ZINC000332363658 532182448 /nfs/dbraw/zinc/18/24/48/532182448.db2.gz XMVKIZIOYKAGFR-NWDGAFQWSA-N 1 0 377.242 1.327 20 30 GDEDRO C[C@H](CC(=O)Nc1cccc(Br)c1)[NH2+]CCn1cnc(C#N)n1 ZINC000287671050 532232632 /nfs/dbraw/zinc/23/26/32/532232632.db2.gz VUGVSSUZOPGNLF-LLVKDONJSA-N 1 0 377.246 1.919 20 30 GDEDRO N#Cc1ccsc1NC(=O)CC[N@@H+]1CCC[C@@H]1C(=O)N1CCSCC1 ZINC000377617926 532266156 /nfs/dbraw/zinc/26/61/56/532266156.db2.gz GMYDHPPWLYYWBD-CQSZACIVSA-N 1 0 378.523 1.988 20 30 GDEDRO C#CC[N@H+]1CCC[C@H]1COC(=O)[C@H](Oc1ccccc1-c1nn[nH]n1)C(C)C ZINC000735374148 598295385 /nfs/dbraw/zinc/29/53/85/598295385.db2.gz DIWSLHXPZVRPPN-MAUKXSAKSA-N 1 0 383.452 1.911 20 30 GDEDRO C=C(C)C[NH+]1CCC(NC(=O)NCCOc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000819723064 599434880 /nfs/dbraw/zinc/43/48/80/599434880.db2.gz WTYQVNUPRNSBET-UHFFFAOYSA-N 1 0 385.472 1.585 20 30 GDEDRO C#CC[N@H+]1CCC[C@H]1COC(=O)CCCOc1ccc(-c2nn[nH]n2)cc1OC ZINC000823850497 607924087 /nfs/dbraw/zinc/92/40/87/607924087.db2.gz PHEVAHNWIUECJI-INIZCTEOSA-N 1 0 399.451 1.675 20 30 GDEDRO CSC1(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)CC[NH+](C)CC1 ZINC000565277939 650790188 /nfs/dbraw/zinc/79/01/88/650790188.db2.gz WEVLBRLWWCJBPH-UHFFFAOYSA-N 1 0 384.483 1.572 20 30 GDEDRO CN(CCC#N)C[C@H](O)C[NH2+][C@H]1CCN(c2cccc(Br)c2)C1 ZINC000567262511 650896651 /nfs/dbraw/zinc/89/66/51/650896651.db2.gz SAINQYDASTUIIA-DOTOQJQBSA-N 1 0 381.318 1.824 20 30 GDEDRO C[NH+](C)CCNC(=O)CC1S/C(=N/c2cccc(Br)c2)NC1=O ZINC000106898552 644614333 /nfs/dbraw/zinc/61/43/33/644614333.db2.gz PGNMJANUWKARQN-LBPRGKRZSA-N 1 0 399.314 1.736 20 30 GDEDRO C[NH+]=C(NCCNS(=O)(=O)c1cccnc1)N1CCS[C@@H](C(C)C)C1 ZINC000261811739 645117455 /nfs/dbraw/zinc/11/74/55/645117455.db2.gz SQSIEKGYCZGTQA-OAHLLOKOSA-N 1 0 385.559 1.009 20 30 GDEDRO C[NH+]=C(NCC1CCN(S(=O)(=O)C(F)F)CC1)NC[C@]1(C)CCCS1 ZINC000261991035 645120564 /nfs/dbraw/zinc/12/05/64/645120564.db2.gz RHCWGUMIVJXJPD-HNNXBMFYSA-N 1 0 398.545 1.702 20 30 GDEDRO O=S1(=O)CC[C@H](CNC(NC2CCOCC2)=[NH+]C[C@@H]2CCCS2)C1 ZINC000262390663 645129839 /nfs/dbraw/zinc/12/98/39/645129839.db2.gz MELPBWHDPRUFOF-HIFRSBDPSA-N 1 0 375.560 1.031 20 30 GDEDRO CC(C)[C@H]1[N@H+](C)C[C@]12C[C@@H](O)[C@H](NS(=O)(=O)Cc1csc(C#N)c1)C2 ZINC000920274346 660268587 /nfs/dbraw/zinc/26/85/87/660268587.db2.gz NECNIWXMCGWWLI-VQHPVUNQSA-N 1 0 383.539 1.519 20 30 GDEDRO CCO[C@H](CNS(=O)(=O)c1ccc(C#N)cc1C(F)(F)F)C[NH+](C)C ZINC000921636643 660317787 /nfs/dbraw/zinc/31/77/87/660317787.db2.gz PMDRMBAPDWQTBE-GFCCVEGCSA-N 1 0 379.404 1.822 20 30 GDEDRO C[NH+]1CCC(C#N)(NC(=O)[C@@H]2CC(=O)Nc3ccc(Br)cc32)CC1 ZINC000573181131 651469711 /nfs/dbraw/zinc/46/97/11/651469711.db2.gz UQBWRCPETOSAFF-CYBMUJFWSA-N 1 0 391.269 1.979 20 30 GDEDRO CC(C)[C@H]1CN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CC[NH2+]1 ZINC000591303571 652160776 /nfs/dbraw/zinc/16/07/76/652160776.db2.gz MSUSJOGXDKYHQJ-CQSZACIVSA-N 1 0 379.258 1.716 20 30 GDEDRO N#Cc1ccc(N2CCN(C(=O)N[C@@H](C[NH3+])C(F)(F)F)CC2)c(Cl)c1 ZINC000594523762 652309718 /nfs/dbraw/zinc/30/97/18/652309718.db2.gz CTDVJOBTQOAQRT-ZDUSSCGKSA-N 1 0 375.782 1.933 20 30 GDEDRO CC(C)[C@@H]1C[NH2+]CCN1C(=O)C(=O)Nc1ccc(C#N)c(Br)c1 ZINC000599888848 652516619 /nfs/dbraw/zinc/51/66/19/652516619.db2.gz JRYVHOKIKMUKDL-AWEZNQCLSA-N 1 0 379.258 1.716 20 30 GDEDRO N#Cc1ccc(Br)c(Cn2cc(CCN3CC[NH2+]CC3)nn2)c1 ZINC000603241326 652687610 /nfs/dbraw/zinc/68/76/10/652687610.db2.gz KIWJTGUAUGZLGV-UHFFFAOYSA-N 1 0 375.274 1.408 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)NCC[NH2+]C1CC1 ZINC000642917988 653579765 /nfs/dbraw/zinc/57/97/65/653579765.db2.gz JNYRBFKBFQRDPF-UHFFFAOYSA-N 1 0 398.276 1.971 20 30 GDEDRO C=CCCn1cc(C[NH2+]CCCNS(=O)(=O)c2ccccc2Cl)nn1 ZINC000657455024 654150015 /nfs/dbraw/zinc/15/00/15/654150015.db2.gz FULOMKXBFRPWGI-UHFFFAOYSA-N 1 0 383.905 1.966 20 30 GDEDRO COc1cc(C=NNC(=S)NCCC[NH+](C)C)c(Br)cc1O ZINC000731930002 654454642 /nfs/dbraw/zinc/45/46/42/654454642.db2.gz NVCNTSPVAPCODN-UHFFFAOYSA-N 1 0 389.319 1.913 20 30 GDEDRO C=CCOCC[NH2+][C@H](C)c1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1 ZINC000780746090 654792355 /nfs/dbraw/zinc/79/23/55/654792355.db2.gz VVHMBONZGNFNQF-CYBMUJFWSA-N 1 0 376.500 1.265 20 30 GDEDRO C#CCC[NH+]1CCC(NC(=O)c2csc(I)n2)CC1 ZINC000828477474 654868360 /nfs/dbraw/zinc/86/83/60/654868360.db2.gz AZXKYHGKOALYCD-UHFFFAOYSA-N 1 0 389.262 1.965 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)[C@H](c1ccc(Cl)cc1Cl)N1CCOCC1 ZINC000834480936 655069807 /nfs/dbraw/zinc/06/98/07/655069807.db2.gz YHASXFVHYWSTIB-RLCCDNCMSA-N 1 0 383.279 1.594 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)c1nn(-c2ccc(F)cc2)cc1Br ZINC000834500841 655070744 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Cn1ncc(I)c1CNC(=O)[C@H]([NH3+])CCCCC#N ZINC000868051199 656138656 /nfs/dbraw/zinc/13/86/56/656138656.db2.gz CMMUMMZAUDHSQD-SNVBAGLBSA-N 1 0 375.214 1.052 20 30 GDEDRO C#CCN(C1CC[NH+](C)CC1)S(=O)(=O)c1cc(C(=O)OC)ccc1Cl ZINC000922024125 656442646 /nfs/dbraw/zinc/44/26/46/656442646.db2.gz GYBGOIPIOBKMAG-UHFFFAOYSA-N 1 0 384.885 1.845 20 30 GDEDRO C[N@@H+]1CCC[C@H]2[C@H]1CCN2C(=O)C(=O)Nc1cccc(C#N)c1Br ZINC000874368047 656465924 /nfs/dbraw/zinc/46/59/24/656465924.db2.gz MTTRLACMEMFDAC-KGLIPLIRSA-N 1 0 391.269 1.954 20 30 GDEDRO C=C(Cl)C[C@H]([NH3+])C(=O)N1CCN(C(=O)COc2ccc(Cl)cc2)CC1 ZINC000876607727 656617338 /nfs/dbraw/zinc/61/73/38/656617338.db2.gz YIJQEVBMDDBYHB-HNNXBMFYSA-N 1 0 386.279 1.860 20 30 GDEDRO C=C(Cl)C[C@@H]([NH3+])C(=O)NCc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000876637104 656620433 /nfs/dbraw/zinc/62/04/33/656620433.db2.gz IGLBIHFDGMEFRH-MRXNPFEDSA-N 1 0 385.917 1.947 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)NC[C@@H]2CCC(C)(C)C[NH2+]2)s1 ZINC000877151403 656656833 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OUCODIYGDBEWSW-CJNGLKHVSA-N 1 0 375.860 1.652 20 30 GDEDRO CN1CC[NH+](C[C@@H]2CCC[C@]3(CCN(c4ncc(Cl)nc4C#N)C3)O2)CC1 ZINC001164892247 721392378 /nfs/dbraw/zinc/39/23/78/721392378.db2.gz SJOGYKXRZLPLEK-HNAYVOBHSA-N 1 0 390.919 1.767 20 30 GDEDRO C=CCN(CC=C)[C@@H](C[NH2+]C[C@H]1CNc2c(-c3nn[nH]n3)cnn2C1)C(C)C ZINC000819740169 945277513 /nfs/dbraw/zinc/27/75/13/945277513.db2.gz RTQZNDKCTOAERQ-RDJZCZTQSA-N 1 0 385.520 1.393 20 30 GDEDRO N#Cc1cccc(C[NH2+]C[C@@H]2CCC[C@H]2NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)c1 ZINC001571298124 946205794 /nfs/dbraw/zinc/20/57/94/946205794.db2.gz AFAMVKXFPVBYAX-JKSUJKDBSA-N 1 0 390.451 1.755 20 30 GDEDRO Cc1cc(NC[C@@H]2CN(C(=O)c3ccc(C#N)[nH]3)C[C@H]2C)c(-c2nn[nH]n2)c[nH+]1 ZINC001571303755 946348018 /nfs/dbraw/zinc/34/80/18/946348018.db2.gz XEUPHZXOIQTNSK-DGCLKSJQSA-N 1 0 391.439 1.012 20 30 GDEDRO C#CCCCCCC(=O)N[C@@H]1[C@H]2C[N@H+](Cc3cccc(-c4nn[nH]n4)c3)C[C@H]21 ZINC001573283800 946728147 /nfs/dbraw/zinc/72/81/47/946728147.db2.gz YKCMJAZTLSAREN-RUYXUALKSA-N 1 0 378.480 1.997 20 30 GDEDRO C#CCO[C@@H](C)C(=O)N1CCCC[C@@H]1CN(C)c1cc[nH+]cc1-c1nn[nH]n1 ZINC001573286329 946802084 /nfs/dbraw/zinc/80/20/84/946802084.db2.gz YYOHMFDMIQQGQR-LSDHHAIUSA-N 1 0 383.456 1.117 20 30 GDEDRO C#CCO[C@H](C)C(=O)N[C@@H]1CCC[N@H+](Cc2cccc(-c3nn[nH]n3)c2)CC1 ZINC001573286496 946809406 /nfs/dbraw/zinc/80/94/06/946809406.db2.gz CPNDZZVJABDWDX-CRAIPNDOSA-N 1 0 382.468 1.376 20 30 GDEDRO C=C(Br)C[NH2+][C@@H](C)C[C@H](C)NC(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001573292125 946928028 /nfs/dbraw/zinc/92/80/28/946928028.db2.gz OWXRPDLVFZFVCI-UWVGGRQHSA-N 1 0 382.266 1.590 20 30 GDEDRO C#Cc1cncc(C(=O)NC[C@H](C)[NH2+]Cc2cc(-c3nn[nH]n3)ccc2F)c1 ZINC001573292532 946935295 /nfs/dbraw/zinc/93/52/95/946935295.db2.gz XHXDKVHFRDGMGD-LBPRGKRZSA-N 1 0 379.399 1.290 20 30 GDEDRO C=C(Cl)C[N@@H+]1C[C@@H]2CC[C@@H](NC(=O)c3cc(-c4nn[nH]n4)c[nH]3)C[C@@H]2C1 ZINC001573294617 946992629 /nfs/dbraw/zinc/99/26/29/946992629.db2.gz DSMIZPOQBIRMQT-IACUBPJLSA-N 1 0 375.864 1.778 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)NCC[N@H+](Cc1cccc(-c2nn[nH]n2)c1)C1CC1 ZINC001573294678 946995411 /nfs/dbraw/zinc/99/54/11/946995411.db2.gz IJDGISHJEIWCGL-OALUTQOASA-N 1 0 396.495 1.929 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC[C@@H]2[C@@H]1CC[N@@H+]2Cc1ccc(-c2nn[nH]n2)cc1F ZINC001573567216 947037773 /nfs/dbraw/zinc/03/77/73/947037773.db2.gz KFBIHZGOMLKRAV-JLZZUVOBSA-N 1 0 383.431 1.731 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CC[C@@]2(C1)CCC[N@H+](Cc1ccccc1-c1nn[nH]n1)C2 ZINC001573568125 947067277 /nfs/dbraw/zinc/06/72/77/947067277.db2.gz YAAOXMKAQOPJDJ-YWZLYKJASA-N 1 0 379.468 1.841 20 30 GDEDRO C[C@@H](C#N)C(=O)N[C@@H](C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1F)C1CCCC1 ZINC001573573065 947118886 /nfs/dbraw/zinc/11/88/86/947118886.db2.gz LXOWQNXILJMKCY-SJCJKPOMSA-N 1 0 385.447 1.930 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@H]1CC[N@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)CC1(C)C ZINC001573574016 947128216 /nfs/dbraw/zinc/12/82/16/947128216.db2.gz QGVPMCULUCRDGP-WBMJQRKESA-N 1 0 385.447 1.882 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N[C@@]1(C)CC[N@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)C1 ZINC001573310029 947216560 /nfs/dbraw/zinc/21/65/60/947216560.db2.gz RKMJMVPWOAWHGN-RBUKOAKNSA-N 1 0 388.447 1.414 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N1CCC[C@@H]([N@H+](C)Cc2cccc(-c3nn[nH]n3)c2)C1 ZINC001573310287 947221038 /nfs/dbraw/zinc/22/10/38/947221038.db2.gz WBSJWHRUPVOFBI-YLJYHZDGSA-N 1 0 384.484 1.617 20 30 GDEDRO C=C[C@](C)(O)CC(=O)NCC[C@H](C)[NH2+]Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001573310852 947228877 /nfs/dbraw/zinc/22/88/77/947228877.db2.gz ZYSDIPSHKUZJDJ-SGTLLEGYSA-N 1 0 376.436 1.317 20 30 GDEDRO C=C[C@@H](CC)CC(=O)N[C@@H]1CN(c2cc(C)[nH+]cc2-c2nn[nH]n2)C[C@H]1OC ZINC001573315311 947248441 /nfs/dbraw/zinc/24/84/41/947248441.db2.gz LHSSALCLXAYMAX-YSVLISHTSA-N 1 0 385.472 1.492 20 30 GDEDRO C[C@@H](C#N)C(=O)NC[C@]12CCC[C@H]1[N@H+](Cc1ccc(-c3nn[nH]n3)cc1)CC2 ZINC001573585339 947254340 /nfs/dbraw/zinc/25/43/40/947254340.db2.gz OWAVGLMBYUWDDI-JNAXZKDPSA-N 1 0 379.468 1.887 20 30 GDEDRO C[C@@H](C#N)C(=O)N[C@]12CCC[C@H]1C[N@H+](Cc1ccc(-c3nn[nH]n3)c(F)c1)C2 ZINC001573586932 947297487 /nfs/dbraw/zinc/29/74/87/947297487.db2.gz UQTXCEPGOJCUIB-PJFSTRORSA-N 1 0 383.431 1.636 20 30 GDEDRO C=CCCOCC(=O)N1C[C@H]([NH2+]Cc2cc(F)ccc2-c2nn[nH]n2)C[C@H]1C ZINC001573335744 947487720 /nfs/dbraw/zinc/48/77/20/947487720.db2.gz CTSBPCQKMBCBCK-CZUORRHYSA-N 1 0 388.447 1.678 20 30 GDEDRO C=CCCO[C@@H](C)C(=O)N1CCC[C@H]([NH2+]Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573336240 947504289 /nfs/dbraw/zinc/50/42/89/947504289.db2.gz LNBUGTBLHHQHJL-KBPBESRZSA-N 1 0 390.513 1.990 20 30 GDEDRO C=CCOCC(=O)N1CCC[C@@H]2[C@@H]1CCN2c1cc(C)[nH+]cc1-c1nn[nH]n1 ZINC001573343274 947555461 /nfs/dbraw/zinc/55/54/61/947555461.db2.gz MDNURYWYPDLTPZ-CVEARBPZSA-N 1 0 383.456 1.342 20 30 GDEDRO C=CCOCC(=O)N[C@@H](C)[C@H]1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001573343981 947565745 /nfs/dbraw/zinc/56/57/45/947565745.db2.gz VLRMATZHNJYDRK-YJBOKZPZSA-N 1 0 384.484 1.786 20 30 GDEDRO C[C@@H]1[C@@H]([NH2+]CC#Cc2ccccc2)CCN1C(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001575900505 950198036 /nfs/dbraw/zinc/19/80/36/950198036.db2.gz GNICPJGSRYWRMF-ZBFHGGJFSA-N 1 0 375.436 1.439 20 30 GDEDRO C[C@@H]1[C@@H]([NH2+]Cc2ccc(-c3nn[nH]n3)s2)CCN1C(=O)CSCC#N ZINC001575908326 950358989 /nfs/dbraw/zinc/35/89/89/950358989.db2.gz UQHZUNLCVQDIMY-PWSUYJOCSA-N 1 0 377.499 1.264 20 30 GDEDRO C[C@@H](C[NH2+]Cc1cc(C#N)ccc1F)N(C)C(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001575079889 951699403 /nfs/dbraw/zinc/69/94/03/951699403.db2.gz SHWSDRGXNABQME-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO Cc1cc(N2CC[C@@](C)(NC(=O)c3c[nH]c(C#N)c3)C2)c(-c2nn[nH]n2)c[nH+]1 ZINC001571128504 952568741 /nfs/dbraw/zinc/56/87/41/952568741.db2.gz VAERDGZVYCRFIS-GOSISDBHSA-N 1 0 377.412 1.169 20 30 GDEDRO C=C(Br)C[NH2+][C@@H]1CCN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)[C@H]1C ZINC001571154154 952689530 /nfs/dbraw/zinc/68/95/30/952689530.db2.gz YZHOCKRLXBWAKY-GXSJLCMTSA-N 1 0 380.250 1.296 20 30 GDEDRO C=C(Br)C[NH2+][C@H]1CCN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)[C@H]1C ZINC001571154164 952689731 /nfs/dbraw/zinc/68/97/31/952689731.db2.gz YZHOCKRLXBWAKY-ONGXEEELSA-N 1 0 380.250 1.296 20 30 GDEDRO N#Cc1cc(C(=O)N2CC[C@@H]([NH2+]Cc3cc(F)ccc3-c3nn[nH]n3)C2)c[nH]1 ZINC001571155469 952698257 /nfs/dbraw/zinc/69/82/57/952698257.db2.gz TVTSNZGPLAYCIP-CQSZACIVSA-N 1 0 380.387 1.210 20 30 GDEDRO C[NH+]=C(NCc1cccc(S(N)(=O)=O)c1)N(C)Cc1cc(Cl)cn1C ZINC000158760811 530535684 /nfs/dbraw/zinc/53/56/84/530535684.db2.gz VXZPKKGBBWJBIN-UHFFFAOYSA-N 1 0 383.905 1.533 20 30 GDEDRO C[NH+](C)CCN1C[C@@H](C(=O)N[C@@H](C#N)c2cccc(Br)c2)CC1=O ZINC000174432123 530647727 /nfs/dbraw/zinc/64/77/27/530647727.db2.gz CTNXCHUEDGZTIG-ZFWWWQNUSA-N 1 0 393.285 1.540 20 30 GDEDRO COCCC[N@H+](C)CCNS(=O)(=O)c1ccc(C(F)(F)F)cc1C#N ZINC000122234052 530968031 /nfs/dbraw/zinc/96/80/31/530968031.db2.gz JPHGOYGVOICESS-UHFFFAOYSA-N 1 0 379.404 1.824 20 30 GDEDRO CC[NH+]1CCN(C[C@@H](C)CNS(=O)(=O)c2ccc(Cl)c(C#N)c2)CC1 ZINC000193900733 530995676 /nfs/dbraw/zinc/99/56/76/530995676.db2.gz BTNAYICHSNKDHA-AWEZNQCLSA-N 1 0 384.933 1.764 20 30 GDEDRO C[NH+]=C(NC[C@H]1CCCN1S(C)(=O)=O)N(C)Cc1cc(Cl)cn1C ZINC000261950667 531103421 /nfs/dbraw/zinc/10/34/21/531103421.db2.gz HFZFXZLVNMRIHJ-CYBMUJFWSA-N 1 0 375.926 1.110 20 30 GDEDRO C=CCNC(=[NH2+])NC[C@H](O)COc1ccc(I)cc1 ZINC000264268262 531176491 /nfs/dbraw/zinc/17/64/91/531176491.db2.gz LDAUIYUMVXPMNR-NSHDSACASA-N 1 0 375.210 1.121 20 30 GDEDRO CNS(=O)(=O)[C@H]1CC[N@H+](CCC(=O)Nc2sc3c(c2C#N)CCC3)C1 ZINC000155845007 531203092 /nfs/dbraw/zinc/20/30/92/531203092.db2.gz WRTQBZZOAYGRSA-NSHDSACASA-N 1 0 382.511 1.061 20 30 GDEDRO C#CCNC(=O)CN1CCCN(C(=O)[C@@H]2SCCc3sccc32)CC1 ZINC000266348455 531341238 /nfs/dbraw/zinc/34/12/38/531341238.db2.gz NAJAZTTZEWMZIS-QGZVFWFLSA-N 1 0 377.535 1.362 20 30 GDEDRO COCCN(CC[NH+](C)C)C(=O)C(=O)Nc1ccc(Br)c(C#N)c1 ZINC000293194596 531407621 /nfs/dbraw/zinc/40/76/21/531407621.db2.gz VXBQODQASYCOEM-UHFFFAOYSA-N 1 0 397.273 1.296 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2CC[N@@H+]3CCC[C@@H]3C2)ccc1Br ZINC000293971245 531455034 /nfs/dbraw/zinc/45/50/34/531455034.db2.gz AWGLULDNAGKVAI-CYBMUJFWSA-N 1 0 377.242 1.566 20 30 GDEDRO C[NH+](C)C1(CNC(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CCC1 ZINC000293889285 531450666 /nfs/dbraw/zinc/45/06/66/531450666.db2.gz VUJYHTZDOOMQHL-UHFFFAOYSA-N 1 0 379.258 1.860 20 30 GDEDRO CC1(CNC(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC[NH2+]CC1 ZINC000415576168 531496387 /nfs/dbraw/zinc/49/63/87/531496387.db2.gz VNMVBYLEEXPECP-UHFFFAOYSA-N 1 0 379.258 1.765 20 30 GDEDRO CC1(CNC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CC[NH2+]CC1 ZINC000415575259 531497362 /nfs/dbraw/zinc/49/73/62/531497362.db2.gz TUPRLEBTAVAZCE-UHFFFAOYSA-N 1 0 379.258 1.765 20 30 GDEDRO N#CCNC(=O)C[N@H+]1CC[C@@H](Cc2cccc(I)c2)C1 ZINC000451191126 531565781 /nfs/dbraw/zinc/56/57/81/531565781.db2.gz MHAZFCOCGHIIPE-ZDUSSCGKSA-N 1 0 383.233 1.795 20 30 GDEDRO CC1CC[NH+](C[C@@H](O)CNS(=O)(=O)c2ccc(CC#N)cc2Cl)CC1 ZINC000451231711 531571662 /nfs/dbraw/zinc/57/16/62/531571662.db2.gz UEZPRZVEWOYOKJ-HNNXBMFYSA-N 1 0 385.917 1.777 20 30 GDEDRO COc1ccc(NC(=[NH2+])NCCNS(=O)(=O)c2cccs2)cc1OC ZINC000269501408 531683080 /nfs/dbraw/zinc/68/30/80/531683080.db2.gz XFPDKEQGDUNWSB-UHFFFAOYSA-N 1 0 384.483 1.470 20 30 GDEDRO C[C@H](NS(=O)(=O)c1ccc(C#N)c(Br)c1)[C@@H]1CN(C)CCO1 ZINC000618999727 531698900 /nfs/dbraw/zinc/69/89/00/531698900.db2.gz WHOQREPULIMISC-HZMBPMFUSA-N 1 0 388.287 1.318 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)NCCn2cc(Br)ccc2=O)CC1 ZINC000562855473 531782706 /nfs/dbraw/zinc/78/27/06/531782706.db2.gz SUBMRCGAQAJCJM-UHFFFAOYSA-N 1 0 383.290 1.560 20 30 GDEDRO C[NH+](C)[C@H](CNC(=O)C(=O)Nc1cccc(C#N)c1Br)C1CC1 ZINC000419693756 531957633 /nfs/dbraw/zinc/95/76/33/531957633.db2.gz IMRWYEGCTAAYRT-CYBMUJFWSA-N 1 0 379.258 1.716 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)N[C@H]1CCC[NH2+]C1 ZINC000419836052 531975453 /nfs/dbraw/zinc/97/54/53/531975453.db2.gz BFNHJDOATXXNDT-AWEZNQCLSA-N 1 0 398.276 1.971 20 30 GDEDRO COc1ccc(CCNC(=[NH2+])NCCn2cc(Br)cn2)cc1OC ZINC000285005824 532018076 /nfs/dbraw/zinc/01/80/76/532018076.db2.gz IHXXTCTXFJFKAV-UHFFFAOYSA-N 1 0 396.289 1.810 20 30 GDEDRO CS(=O)(=O)c1ccc(C[NH2+]C[C@H](O)CC2(C#N)CCOCC2)cc1Cl ZINC000600734947 532052502 /nfs/dbraw/zinc/05/25/02/532052502.db2.gz RWJXZJWTPFGNNZ-CQSZACIVSA-N 1 0 386.901 1.904 20 30 GDEDRO Cc1cc(S(=O)(=O)N2CCN(C(=O)[C@@H]([NH3+])CCCC#N)CC2)c(C)s1 ZINC000424112138 532084090 /nfs/dbraw/zinc/08/40/90/532084090.db2.gz IVSIDYHJLGGOJB-AWEZNQCLSA-N 1 0 384.527 1.219 20 30 GDEDRO Cc1c(NC(=O)C(=O)NCC2=CC[N@H+](C)CC2)ccc(Br)c1C#N ZINC000425749637 532149148 /nfs/dbraw/zinc/14/91/48/532149148.db2.gz YJYLJQLBJURLNM-UHFFFAOYSA-N 1 0 391.269 1.946 20 30 GDEDRO C[N@@H+]1CC[C@H]2CCN(C(=O)C(=O)Nc3cccc(C#N)c3Br)[C@@H]2C1 ZINC000332053646 532161229 /nfs/dbraw/zinc/16/12/29/532161229.db2.gz NRNRRQBLUSOXTR-SMDDNHRTSA-N 1 0 391.269 1.812 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2C[C@H]3C[NH2+]CC[C@@H]3C2)cc1Br ZINC000332363666 532182316 /nfs/dbraw/zinc/18/23/16/532182316.db2.gz XMVKIZIOYKAGFR-VXGBXAGGSA-N 1 0 377.242 1.327 20 30 GDEDRO C=CCNS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1 ZINC000016639029 212099341 /nfs/dbraw/zinc/09/93/41/212099341.db2.gz LUMVPOMCTRZPTC-UHFFFAOYSA-N 1 0 386.477 1.508 20 30 GDEDRO N#Cc1ccccc1OCC[NH+]1CCN(c2ccccc2-c2nn[nH]n2)CC1 ZINC000737727010 598251668 /nfs/dbraw/zinc/25/16/68/598251668.db2.gz BHQAGVOPPPYBQM-UHFFFAOYSA-N 1 0 375.436 1.939 20 30 GDEDRO C#CCC[NH+]1CCC(NC(=O)[C@H]2CCCN2c2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000819693652 599392162 /nfs/dbraw/zinc/39/21/62/599392162.db2.gz UYUVKFUXNSNNPN-LJQANCHMSA-N 1 0 393.495 1.439 20 30 GDEDRO COc1ccc(C#N)cc1CN1CCN(c2nccnc2-c2nn[nH]n2)C[C@H]1C ZINC000826187043 607641279 /nfs/dbraw/zinc/64/12/79/607641279.db2.gz WZXLJBFELJKNNM-CYBMUJFWSA-N 1 0 391.439 1.248 20 30 GDEDRO C[NH+](C)CCOc1cc(C(=O)Nc2ccc(C#N)c(-c3nn[nH]n3)c2)ccn1 ZINC000825870584 609383886 /nfs/dbraw/zinc/38/38/86/609383886.db2.gz TXJKVZDCYJZNDK-UHFFFAOYSA-N 1 0 378.396 1.326 20 30 GDEDRO CC[NH+](CC)CC[C@@H](CO)NC(=O)COc1cccc(Br)c1C#N ZINC000565316100 650792214 /nfs/dbraw/zinc/79/22/14/650792214.db2.gz UMYBQVBHGCLZTA-ZDUSSCGKSA-N 1 0 398.301 1.909 20 30 GDEDRO C[NH+]=C(NCC(C)C)N1CCN(c2ncc(Br)c(OC)n2)CC1 ZINC000156352057 644820540 /nfs/dbraw/zinc/82/05/40/644820540.db2.gz UINQVWQURPEHLB-UHFFFAOYSA-N 1 0 385.310 1.601 20 30 GDEDRO CC[NH+]=C(NCc1nc(C)c(C)s1)NCC1CCN(S(C)(=O)=O)CC1 ZINC000261603470 645114539 /nfs/dbraw/zinc/11/45/39/645114539.db2.gz CRZMFYWUZUAGBR-UHFFFAOYSA-N 1 0 387.575 1.487 20 30 GDEDRO CC[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N1CC[C@@](C)(CC)C1 ZINC000261715980 645115525 /nfs/dbraw/zinc/11/55/25/645115525.db2.gz HTOBWFXSXXHQNW-MRXNPFEDSA-N 1 0 376.592 1.453 20 30 GDEDRO C[NH+]=C(NCCc1ccc(Cl)s1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261702686 645115636 /nfs/dbraw/zinc/11/56/36/645115636.db2.gz JJUMMQOJDKABPJ-UHFFFAOYSA-N 1 0 380.905 1.602 20 30 GDEDRO C[NH+]=C(NCC1CCC1)N1CCN(c2ncc(Br)c(OC)n2)CC1 ZINC000261778191 645117595 /nfs/dbraw/zinc/11/75/95/645117595.db2.gz PWBOMVHJXMHOKN-UHFFFAOYSA-N 1 0 397.321 1.745 20 30 GDEDRO O=S1(=O)CC[C@H](CNC(NC2CCOCC2)=[NH+]C[C@@H]2CCCCS2)C1 ZINC000262353935 645128006 /nfs/dbraw/zinc/12/80/06/645128006.db2.gz FOOQDVMENQCZRR-ZBFHGGJFSA-N 1 0 389.587 1.421 20 30 GDEDRO CC[NH+]=C(NC[C@]1(O)CCSC1)N1CCS(=O)(=O)C2(CCCCC2)C1 ZINC000262355805 645128567 /nfs/dbraw/zinc/12/85/67/645128567.db2.gz FXLQJCVKCYXNGF-MRXNPFEDSA-N 1 0 389.587 1.253 20 30 GDEDRO C[C@@H](NC(=[NH2+])NC[C@]1(O)CCS(=O)(=O)C1)c1ccc(Cl)cc1Cl ZINC000263178336 645148336 /nfs/dbraw/zinc/14/83/36/645148336.db2.gz TWKFMRUOTWZBIY-YMTOWFKASA-N 1 0 380.297 1.508 20 30 GDEDRO CN1CC[C@H]([NH+]2CCC(NC(=O)c3cncc(Br)c3)CC2)C1=O ZINC000329204937 645302610 /nfs/dbraw/zinc/30/26/10/645302610.db2.gz XTRKYYQNJXOZJZ-AWEZNQCLSA-N 1 0 381.274 1.844 20 30 GDEDRO CN(C1CCN(CCC(F)(F)F)CC1)S(=O)(=O)c1ccc(C#N)cn1 ZINC000907240247 659706800 /nfs/dbraw/zinc/70/68/00/659706800.db2.gz QYYLLRIHSAVVEV-UHFFFAOYSA-N 1 0 376.404 1.991 20 30 GDEDRO CCO[C@@H](CNS(=O)(=O)c1cc(Br)ccc1C#N)C[NH+](C)C ZINC000921631881 660316726 /nfs/dbraw/zinc/31/67/26/660316726.db2.gz KJWXSYAYSORASG-ZDUSSCGKSA-N 1 0 390.303 1.566 20 30 GDEDRO CCO[C@@H](CNS(=O)(=O)c1ccc(C(F)(F)F)cc1C#N)C[NH+](C)C ZINC000921633424 660316939 /nfs/dbraw/zinc/31/69/39/660316939.db2.gz FQMZZDWNLIASQA-ZDUSSCGKSA-N 1 0 379.404 1.822 20 30 GDEDRO N#Cc1ccc(Br)c(CNCCC[N@H+]2CCC[C@H](C(N)=O)C2)c1 ZINC000921690681 660323308 /nfs/dbraw/zinc/32/33/08/660323308.db2.gz PNIJKLQRJLUSBE-AWEZNQCLSA-N 1 0 379.302 1.998 20 30 GDEDRO CC(=O)N1CCN(C(=O)CC[NH2+]Cc2cc(C#N)ccc2Br)CC1 ZINC000921709317 660324649 /nfs/dbraw/zinc/32/46/49/660324649.db2.gz ZFIXVFKUGMRANC-UHFFFAOYSA-N 1 0 393.285 1.491 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N[C@@H]2CC[N@@H+](C3CC3)C2)cc1Br ZINC000498753503 648065847 /nfs/dbraw/zinc/06/58/47/648065847.db2.gz FNCKVWDWQJPFMX-GFCCVEGCSA-N 1 0 377.242 1.612 20 30 GDEDRO C[NH+]1CCC(C#N)(NC(=O)COc2cccc(Br)c2C#N)CC1 ZINC000584879399 652083985 /nfs/dbraw/zinc/08/39/85/652083985.db2.gz ACWXQBTZDJKAPL-UHFFFAOYSA-N 1 0 377.242 1.804 20 30 GDEDRO N#CCN1CCC([NH2+]CCS(=O)(=O)c2cccc(Br)c2)CC1 ZINC000591736109 652164693 /nfs/dbraw/zinc/16/46/93/652164693.db2.gz JTKTVNLESDIWRJ-UHFFFAOYSA-N 1 0 386.315 1.800 20 30 GDEDRO C[N@@H+]1CCCN(C(=O)C2CN(c3ccc(Br)cc3C#N)C2)CC1 ZINC000592745942 652200677 /nfs/dbraw/zinc/20/06/77/652200677.db2.gz MXBQKBOVOATHSL-UHFFFAOYSA-N 1 0 377.286 1.921 20 30 GDEDRO CC1(C)CN(C(=O)Cc2ccc(Br)cc2C#N)CC[N@@H+]1CCO ZINC000593637397 652229602 /nfs/dbraw/zinc/22/96/02/652229602.db2.gz UMHXFHVSZWDWCX-UHFFFAOYSA-N 1 0 380.286 1.778 20 30 GDEDRO C[NH+](C)CCCNC(=S)NN=Cc1cc2c(c(Br)c1)OCO2 ZINC000731930881 654454703 /nfs/dbraw/zinc/45/47/03/654454703.db2.gz QHBKWTUTJBSROZ-UHFFFAOYSA-N 1 0 387.303 1.928 20 30 GDEDRO C=CCCOCC[NH2+][C@@H](C)c1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1 ZINC000773103726 654581571 /nfs/dbraw/zinc/58/15/71/654581571.db2.gz BWMVFEPVSBSNDI-AWEZNQCLSA-N 1 0 390.527 1.656 20 30 GDEDRO C#CCCCNC(=O)C(=O)N(CC[NH+](C)C)Cc1ccc(Br)cc1 ZINC000806913284 655074963 /nfs/dbraw/zinc/07/49/63/655074963.db2.gz VEBAOEZAIYPUFN-UHFFFAOYSA-N 1 0 394.313 1.869 20 30 GDEDRO CC[N@@H+]1CCC[C@H]1CNC(=S)N1CCN(c2snc(C)c2C#N)CC1 ZINC000811711861 655203121 /nfs/dbraw/zinc/20/31/21/655203121.db2.gz XYHSTGMYFBXFEW-AWEZNQCLSA-N 1 0 378.571 1.804 20 30 GDEDRO C#CCNC(=O)CC[N@@H+](CCn1ccnc1)Cc1ccc(Br)o1 ZINC000815116614 655288290 /nfs/dbraw/zinc/28/82/90/655288290.db2.gz WWYCCCOJCJKLIE-UHFFFAOYSA-N 1 0 379.258 1.880 20 30 GDEDRO CC[NH+](CC)CC#C[C@@H](C)OC(=O)c1cnn(C)c1I ZINC000815985912 655311532 /nfs/dbraw/zinc/31/15/32/655311532.db2.gz CJMFJGCRKNPEDD-LLVKDONJSA-N 1 0 389.237 1.915 20 30 GDEDRO O=C(NCC[NH2+]C[C@@H](O)c1ccc(F)c(Br)c1)C1N=CC=CC1=O ZINC000819050027 655383952 /nfs/dbraw/zinc/38/39/52/655383952.db2.gz OUWXLGJXHVVAOI-PQDJCJPTSA-N 1 0 398.232 1.738 20 30 GDEDRO C=CCS(=O)(=O)CC[NH2+]CCC(=O)Nc1ccc(Br)cc1 ZINC000819223338 655388300 /nfs/dbraw/zinc/38/83/00/655388300.db2.gz ZHFYGTLMAQUEJK-UHFFFAOYSA-N 1 0 375.288 1.968 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)CC[NH2+]C[C@H](O)c2cc(F)cc(Cl)c2)nc1 ZINC000843111012 655388605 /nfs/dbraw/zinc/38/86/05/655388605.db2.gz JBOIXRUMETWZOY-HNNXBMFYSA-N 1 0 383.832 1.843 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)CC[NH2+]C[C@@H](O)c2cc(F)cc(Cl)c2)nc1 ZINC000843111013 655388627 /nfs/dbraw/zinc/38/86/27/655388627.db2.gz JBOIXRUMETWZOY-OAHLLOKOSA-N 1 0 383.832 1.843 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)C1(c2ccc(Br)cc2)CCOCC1 ZINC000843459417 655395358 /nfs/dbraw/zinc/39/53/58/655395358.db2.gz DYLHUQWHQFJXAO-IUODEOHRSA-N 1 0 378.270 1.725 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)C[C@H]1c2cccc(Br)c2NC1=O ZINC000820688652 655413832 /nfs/dbraw/zinc/41/38/32/655413832.db2.gz XIXGPAXYBFKQQO-ZDUSSCGKSA-N 1 0 378.270 1.946 20 30 GDEDRO Brc1cnc(N=NC2CC[NH+](CCN3CCOCC3)CC2)nc1 ZINC000848420605 655489378 /nfs/dbraw/zinc/48/93/78/655489378.db2.gz HGWPNBIKROCVSC-UHFFFAOYSA-N 1 0 383.294 1.435 20 30 GDEDRO C=C(C[NH+](C)C)C(=O)Nc1cc(Br)ccc1N1CCN(C)C(=O)C1 ZINC000855249394 655687472 /nfs/dbraw/zinc/68/74/72/655687472.db2.gz IHXZGXUVQHXYIW-UHFFFAOYSA-N 1 0 395.301 1.784 20 30 GDEDRO C#CC[N@H+](C)CCCNS(=O)(=O)c1cc2c(cc1Cl)N(C(C)=O)CC2 ZINC000859171262 655767233 /nfs/dbraw/zinc/76/72/33/655767233.db2.gz DUQQNICVCZGSSF-UHFFFAOYSA-N 1 0 383.901 1.482 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)N(C)C[C@@H](C)[NH3+] ZINC000863752363 655879667 /nfs/dbraw/zinc/87/96/67/655879667.db2.gz DFNOZTCSLJCADI-LLVKDONJSA-N 1 0 386.265 1.908 20 30 GDEDRO COc1cc(C#N)cc(Br)c1OS(=O)(=O)CCC[NH+](C)C ZINC000866974018 655983491 /nfs/dbraw/zinc/98/34/91/655983491.db2.gz DTZUYRSIIDFOGF-UHFFFAOYSA-N 1 0 377.260 1.990 20 30 GDEDRO C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC[N@@H+]1CCCOCC1 ZINC000867662109 656100374 /nfs/dbraw/zinc/10/03/74/656100374.db2.gz JGHGJUPITADRSE-AWEZNQCLSA-N 1 0 375.897 1.861 20 30 GDEDRO C=C(Cl)C[C@H]([NH3+])C(=O)NC[C@H](O)COc1ccccc1Br ZINC000876689815 656624078 /nfs/dbraw/zinc/62/40/78/656624078.db2.gz BVRNMAHNRKXWNC-JQWIXIFHSA-N 1 0 377.666 1.775 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2C[C@H](C[NH3+])[C@H](C)C[C@H]2C)s1 ZINC000876927630 656640902 /nfs/dbraw/zinc/64/09/02/656640902.db2.gz HRUCDVNHEFLNJQ-MCIONIFRSA-N 1 0 385.555 1.587 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@H]2CC[NH2+]C23CCCC3)s1 ZINC000876939484 656641363 /nfs/dbraw/zinc/64/13/63/656641363.db2.gz JGYMHXZNCKQESZ-AWEZNQCLSA-N 1 0 383.539 1.546 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCC[C@H](C)[C@H]2CC[NH3+])s1 ZINC000876949207 656641977 /nfs/dbraw/zinc/64/19/77/656641977.db2.gz OTDUOXVTHNCOKC-DZGCQCFKSA-N 1 0 385.555 1.731 20 30 GDEDRO C[C@@H](CC1(C#N)CCOCC1)[NH2+]CC1CCN(S(=O)(=O)C(F)F)CC1 ZINC000877038021 656648267 /nfs/dbraw/zinc/64/82/67/656648267.db2.gz GGPYBBSRNXRAFV-ZDUSSCGKSA-N 1 0 379.473 1.939 20 30 GDEDRO C[NH+](C)CCCN(CCC#N)C(=O)c1cc(Br)cn2ncnc12 ZINC000930705040 657043663 /nfs/dbraw/zinc/04/36/63/657043663.db2.gz GPFOFMVOXLNDLT-UHFFFAOYSA-N 1 0 379.262 1.799 20 30 GDEDRO C[C@H](CN1CC[NH+](C)CC1)NC(=O)Nc1ccc(Br)c(C#N)n1 ZINC000883086799 657268649 /nfs/dbraw/zinc/26/86/49/657268649.db2.gz FFHRDNSRSJCWSD-LLVKDONJSA-N 1 0 381.278 1.473 20 30 GDEDRO C[C@](CO)(Cc1ccc(Br)cc1)[NH2+]CC(=O)NC1(C#N)CCC1 ZINC000933442124 657281604 /nfs/dbraw/zinc/28/16/04/657281604.db2.gz RIRRYJKDNOOXAB-MRXNPFEDSA-N 1 0 380.286 1.895 20 30 GDEDRO C#CCN(C(=O)c1cc(S(=O)(=O)NC)ccc1Cl)C1CC[NH+](C)CC1 ZINC000886587063 657676840 /nfs/dbraw/zinc/67/68/40/657676840.db2.gz FJWIBAQSXVXIOV-UHFFFAOYSA-N 1 0 383.901 1.418 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)NC[C@@H]2C[NH2+]CCC2(F)F)cc1Br ZINC000886898221 657724611 /nfs/dbraw/zinc/72/46/11/657724611.db2.gz VBUHNPAOPUVEMM-JTQLQIEISA-N 1 0 394.241 1.844 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)c2ncc(I)s2)CC1 ZINC000902946394 659284760 /nfs/dbraw/zinc/28/47/60/659284760.db2.gz XQHXJUMZVIQLAD-UHFFFAOYSA-N 1 0 375.235 1.575 20 30 GDEDRO CN(C1(C[NH3+])CCOCC1)S(=O)(=O)c1cccc(Br)c1C#N ZINC000903538222 659333265 /nfs/dbraw/zinc/33/32/65/659333265.db2.gz SAIFIKSYTURWTC-UHFFFAOYSA-N 1 0 388.287 1.449 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)CC[NH2+]C[C@@H]2CCCN2CC(F)(F)F)cc1 ZINC000905567140 659466218 /nfs/dbraw/zinc/46/62/18/659466218.db2.gz YTXBGHIZIYRDME-AWEZNQCLSA-N 1 0 375.416 1.948 20 30 GDEDRO COCC[C@@H]1C[NH2+]CCN1C(=O)C(=O)Nc1ccc(C#N)c(Br)c1 ZINC000906754666 659582564 /nfs/dbraw/zinc/58/25/64/659582564.db2.gz IFNYXTAWAXBGGQ-CYBMUJFWSA-N 1 0 395.257 1.096 20 30 GDEDRO CC(=O)N[C@H](CC(=O)NCC#CC[NH+](C)C)c1ccc(Br)cc1 ZINC000913516057 660084723 /nfs/dbraw/zinc/08/47/23/660084723.db2.gz YWLXDIPHFBMEOU-MRXNPFEDSA-N 1 0 380.286 1.698 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)c1nc(Br)ccc1Br ZINC000913521536 660084936 /nfs/dbraw/zinc/08/49/36/660084936.db2.gz CXAGCAOJAMZQRQ-UHFFFAOYSA-N 1 0 375.064 1.901 20 30 GDEDRO COc1nc(N2CC[C@@H]3[C@@H]2CCC(=O)N3CC2CC[NH+](C)CC2)ncc1C#N ZINC001164826740 720305270 /nfs/dbraw/zinc/30/52/70/720305270.db2.gz WJZNWWOBPUJPRK-DLBZAZTESA-N 1 0 384.484 1.268 20 30 GDEDRO C[NH+]1CCC(CN2C(=O)CC[C@@H]3[C@@H]2CCN3c2nnc(Cl)cc2C#N)CC1 ZINC001164823189 720305591 /nfs/dbraw/zinc/30/55/91/720305591.db2.gz PINRXQJXLFBOCI-CVEARBPZSA-N 1 0 388.903 1.913 20 30 GDEDRO C[NH+]1CCC(CN2C(=O)CC[C@H]3[C@H]2CCN3c2ncc([N+](=O)[O-])cc2C#N)CC1 ZINC001164818971 720312924 /nfs/dbraw/zinc/31/29/24/720312924.db2.gz CDTDQYLHQPWXFQ-ZWKOTPCHSA-N 1 0 398.467 1.773 20 30 GDEDRO C[NH+]1CCC(CN2C(=O)CC[C@@H]3[C@@H]2CCN3c2cnc(C#N)c(C#N)n2)CC1 ZINC001164826506 720343094 /nfs/dbraw/zinc/34/30/94/720343094.db2.gz KFFDHSFVBXKDCT-MSOLQXFVSA-N 1 0 379.468 1.131 20 30 GDEDRO CN1CC[NH+](C[C@@H]2CCC[C@@]3(CCN(c4nc(Cl)cnc4C#N)C3)O2)CC1 ZINC001164885044 721393805 /nfs/dbraw/zinc/39/38/05/721393805.db2.gz CDBPNYGLBVEWLM-KXBFYZLASA-N 1 0 390.919 1.767 20 30 GDEDRO Cc1cnc(N2CC[C@]3(C2)CCC[C@@H](C[NH+]2CCN(C)CC2)O3)c(C=NO)c1 ZINC001164899423 721426813 /nfs/dbraw/zinc/42/68/13/721426813.db2.gz YLAMUFFLDPUMBR-FPOVZHCZSA-N 1 0 387.528 1.964 20 30 GDEDRO COc1nc(N2CCn3cc(CN4CC[NH+](C)CC4)nc3C2)c(F)cc1C#N ZINC001164797296 721517866 /nfs/dbraw/zinc/51/78/66/721517866.db2.gz JURABYVKQSHOMZ-UHFFFAOYSA-N 1 0 385.447 1.065 20 30 GDEDRO C=CCNC(=O)c1cccnc1N1CCCC12CC[NH+](CC(=O)N(C)C)CC2 ZINC001165009615 721745251 /nfs/dbraw/zinc/74/52/51/721745251.db2.gz HASPNSGROSZMPH-UHFFFAOYSA-N 1 0 385.512 1.520 20 30 GDEDRO CSc1nc(Cl)c(C=NO)c(N2CC[C@@H]3[C@@H]2CCN3CC[NH+](C)C)n1 ZINC001164932247 721855849 /nfs/dbraw/zinc/85/58/49/721855849.db2.gz XSYLASYZEILPJJ-OLZOCXBDSA-N 1 0 384.937 1.875 20 30 GDEDRO C=CCOC[C@H]1CCC[C@]12CN(c1ccc(N3CC[NH+](C)CC3)nn1)CCO2 ZINC001164975636 722167120 /nfs/dbraw/zinc/16/71/20/722167120.db2.gz ILIAJQKHMDWSTG-NQIIRXRSSA-N 1 0 387.528 1.807 20 30 GDEDRO N#Cc1cccc(C[NH2+]C[C@@H]2CCC[C@@H]2NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)c1 ZINC001571298122 946205997 /nfs/dbraw/zinc/20/59/97/946205997.db2.gz AFAMVKXFPVBYAX-HOTGVXAUSA-N 1 0 390.451 1.755 20 30 GDEDRO C[C@@H]1C[C@@H]([NH2+]Cc2ccccc2-c2nn[nH]n2)CCN1C(=O)c1cc(C#N)c[nH]1 ZINC001571299857 946263457 /nfs/dbraw/zinc/26/34/57/946263457.db2.gz WSTNLCKQLUDVKW-CJNGLKHVSA-N 1 0 390.451 1.849 20 30 GDEDRO C[C@H](NC(=O)c1c[nH]c(C#N)c1)[C@H]1CCCN(c2cc[nH+]cc2-c2nn[nH]n2)C1 ZINC001571302770 946313425 /nfs/dbraw/zinc/31/34/25/946313425.db2.gz BQMQQIDFKFFTBL-STQMWFEESA-N 1 0 391.439 1.496 20 30 GDEDRO Cc1cc(N2C[C@H](NC(=O)c3c[nH]c(C#N)c3)CC[C@@H]2C)c(-c2nn[nH]n2)c[nH+]1 ZINC001571303414 946333434 /nfs/dbraw/zinc/33/34/34/946333434.db2.gz QJRLAXIONLLCEW-GXTWGEPZSA-N 1 0 391.439 1.557 20 30 GDEDRO C#CCCCCC(=O)N[C@H](CNc1cc[nH+]cc1-c1nn[nH]n1)C1CCCC1 ZINC001573284251 946741360 /nfs/dbraw/zinc/74/13/60/946741360.db2.gz WKQIBPZXJBFWQH-GOSISDBHSA-N 1 0 381.484 1.964 20 30 GDEDRO C#CCO[C@@H](C)C(=O)N(C)[C@H]1CC[N@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)C1 ZINC001573285716 946784777 /nfs/dbraw/zinc/78/47/77/946784777.db2.gz LTQLJSGNGLXKPF-ZFWWWQNUSA-N 1 0 386.431 1.077 20 30 GDEDRO C#Cc1ccc(C(=O)N2CC[C@H]([NH2+]Cc3ccc(-c4nn[nH]n4)c(F)c3)C2)nc1 ZINC001573287774 946846249 /nfs/dbraw/zinc/84/62/49/946846249.db2.gz KWZATOCNABJDQY-HNNXBMFYSA-N 1 0 391.410 1.386 20 30 GDEDRO C#Cc1ccc(C(=O)N[C@H](C)C[NH2+]Cc2ccc(OC)c(-c3nn[nH]n3)c2)cc1 ZINC001573290246 946900655 /nfs/dbraw/zinc/90/06/55/946900655.db2.gz IBPVCEURLCKKQN-CQSZACIVSA-N 1 0 390.447 1.765 20 30 GDEDRO C=C(Br)C[NH2+]C[C@H]1C[C@H](NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1 ZINC001573292882 946943082 /nfs/dbraw/zinc/94/30/82/946943082.db2.gz GDYDBOOUWVWKRS-MGCOHNPYSA-N 1 0 380.250 1.201 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC([C@@H](C)[NH2+]Cc2ccc(-c3nn[nH]n3)cc2F)CC1 ZINC001573563703 946985552 /nfs/dbraw/zinc/98/55/52/946985552.db2.gz CIESTQOPQXSBDP-CHWSQXEVSA-N 1 0 385.447 1.882 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1CC[C@@H]([N@H+](C)Cc2cccc(-c3nn[nH]n3)c2)C1 ZINC001573294560 946991660 /nfs/dbraw/zinc/99/16/60/946991660.db2.gz HUKLGZVOWCXGCF-QYZOEREBSA-N 1 0 396.495 1.881 20 30 GDEDRO C=C(Cl)C[N@H+]1C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2N(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1 ZINC001573294630 946994381 /nfs/dbraw/zinc/99/43/81/946994381.db2.gz DYYFHFUNGAOALW-QCQGSNGOSA-N 1 0 387.875 1.730 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCCC[C@@H]1C[N@H+](C)Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001573567675 947052558 /nfs/dbraw/zinc/05/25/58/947052558.db2.gz QTNJGPHTFUNXAI-XJKSGUPXSA-N 1 0 385.447 1.978 20 30 GDEDRO C[C@H](C#N)C(=O)N1C[C@]2(C)C[N@H+](Cc3ccc(-c4nn[nH]n4)s3)C[C@]2(C)C1 ZINC001573569888 947078323 /nfs/dbraw/zinc/07/83/23/947078323.db2.gz HAMBYHCHULWAFX-PJSAGSTRSA-N 1 0 385.497 1.758 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC[C@H]2C[N@H+](Cc3ccc(-c4nn[nH]n4)c(F)c3)C[C@H]21 ZINC001573571132 947099890 /nfs/dbraw/zinc/09/98/90/947099890.db2.gz ZJMXURCYSKOZIS-RVSPLBMKSA-N 1 0 383.431 1.588 20 30 GDEDRO C[C@@H](C#N)C(=O)N[C@H]1CC[N@H+](Cc2cc(F)ccc2-c2nn[nH]n2)CC1(C)C ZINC001573572421 947113530 /nfs/dbraw/zinc/11/35/30/947113530.db2.gz HKIQOWFEEWWVLL-LRDDRELGSA-N 1 0 385.447 1.882 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@@]12CCC[C@H]1[N@H+](Cc1ccc(F)c(-c3nn[nH]n3)c1)CC2 ZINC001573573495 947122560 /nfs/dbraw/zinc/12/25/60/947122560.db2.gz OCFUORNWVHGTNO-SMNXXWJPSA-N 1 0 383.431 1.779 20 30 GDEDRO C[C@H](C#N)C(=O)NCC1(C)CC[NH+](Cc2ccc(-c3nn[nH]n3)c(F)c2)CC1 ZINC001573576132 947147323 /nfs/dbraw/zinc/14/73/23/947147323.db2.gz DAFNBCJOHPGTOK-CYBMUJFWSA-N 1 0 385.447 1.884 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N(C)C[C@H](C)[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001573309219 947193616 /nfs/dbraw/zinc/19/36/16/947193616.db2.gz FDFVKMIFRYVTKH-SGTLLEGYSA-N 1 0 376.436 1.269 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)NCC1([NH2+]Cc2ccc(-c3nn[nH]n3)s2)CCC1 ZINC001573309458 947200389 /nfs/dbraw/zinc/20/03/89/947200389.db2.gz JCUSNAKEQZBYOR-MRXNPFEDSA-N 1 0 376.486 1.384 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)NC[C@@H]([NH2+]Cc1ccc(-c2nn[nH]n2)s1)C1CC1 ZINC001573309513 947201143 /nfs/dbraw/zinc/20/11/43/947201143.db2.gz JRYRNNQRYDZUSL-CXAGYDPISA-N 1 0 376.486 1.240 20 30 GDEDRO C[C@@H](C#N)C(=O)NCC[C@@H]1C[N@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)C[C@H]1C ZINC001573584229 947215427 /nfs/dbraw/zinc/21/54/27/947215427.db2.gz RQSAWXTYPZAIQP-GZBFAFLISA-N 1 0 385.447 1.740 20 30 GDEDRO C[C@H](C#N)C(=O)NCc1ccc(C[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)cc1 ZINC001573585530 947259241 /nfs/dbraw/zinc/25/92/41/947259241.db2.gz RQYHGJAKTDENAK-CQSZACIVSA-N 1 0 375.436 1.932 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@H]1CC[C@H](C[NH2+]Cc2cc(-c3nn[nH]n3)ccc2F)CC1 ZINC001573586765 947294258 /nfs/dbraw/zinc/29/42/58/947294258.db2.gz SMKXELWFGAVBCZ-XJKCOSOUSA-N 1 0 385.447 1.930 20 30 GDEDRO C=CCCC(=O)NC[C@@H]1C[N@H+](Cc2cc(F)ccc2-c2nn[nH]n2)CCCO1 ZINC001573327507 947391053 /nfs/dbraw/zinc/39/10/53/947391053.db2.gz HDNRTTBKKLIWGL-MRXNPFEDSA-N 1 0 388.447 1.679 20 30 GDEDRO C=CCCOCC(=O)N[C@@H]1CC[C@@H](C)N(c2cc(C)[nH+]cc2-c2nn[nH]n2)C1 ZINC001573336891 947510700 /nfs/dbraw/zinc/51/07/00/947510700.db2.gz SCHCKUHCZWLZNB-HUUCEWRRSA-N 1 0 385.472 1.636 20 30 GDEDRO C=CCCOCC(=O)N[C@H]1CC[C@@H](C)[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573337608 947518070 /nfs/dbraw/zinc/51/80/70/947518070.db2.gz ZDDXMVPUXGBNMF-KGLIPLIRSA-N 1 0 390.513 1.990 20 30 GDEDRO N#CC1(NC(=O)c2c[nH]c(-c3nn[nH]n3)c2)CC[NH+](Cc2ccccc2)CC1 ZINC000826379993 948176461 /nfs/dbraw/zinc/17/64/61/948176461.db2.gz JJLWATPRMDBVLZ-UHFFFAOYSA-N 1 0 376.424 1.483 20 30 GDEDRO C=CCn1c(-c2ccc(-c3nn[nH]n3)cc2)nnc1N1CC[C@@H]2[C@H](CC[N@H+]2C)C1 ZINC001342285250 948506980 /nfs/dbraw/zinc/50/69/80/948506980.db2.gz ZFKNIYSOVNSGAJ-IAGOWNOFSA-N 1 0 391.483 1.842 20 30 GDEDRO C[C@@H]1[C@@H]([NH2+]Cc2ccc(C#N)s2)CCN1C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001575904760 950281670 /nfs/dbraw/zinc/28/16/70/950281670.db2.gz AOLPEUJGHDTEMM-YGRLFVJLSA-N 1 0 382.453 1.521 20 30 GDEDRO CC(C)C[C@@H](CNc1cc[nH+]cc1-c1nn[nH]n1)NC(=O)c1cc(C#N)c[nH]1 ZINC001574159922 950325283 /nfs/dbraw/zinc/32/52/83/950325283.db2.gz ZUCMJMQFMPSEAU-ZDUSSCGKSA-N 1 0 379.428 1.140 20 30 GDEDRO C[C@H](CN(C)C(=O)c1cc(-c2nn[nH]n2)c[nH]1)[NH2+]Cc1cc(C#N)ccc1F ZINC001574747613 950409265 /nfs/dbraw/zinc/40/92/65/950409265.db2.gz UKXHVKONQYPXQY-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@H](C[NH2+]Cc1cc(F)ccc1C#N)N(C)C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001575079451 951692014 /nfs/dbraw/zinc/69/20/14/951692014.db2.gz FBZDZWSIIQUWNR-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO 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C=CC[NH+]1CCC(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000171725195 530601760 /nfs/dbraw/zinc/60/17/60/530601760.db2.gz FLMKMALIFNIPHA-UHFFFAOYSA-N 1 0 385.917 1.727 20 30 GDEDRO CC(C)[C@@H](CNS(=O)(=O)c1ccc(C#N)cc1Cl)N1CC[NH+](C)CC1 ZINC000183744232 530820253 /nfs/dbraw/zinc/82/02/53/530820253.db2.gz NUMPGLMANYNLHJ-MRXNPFEDSA-N 1 0 384.933 1.762 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CNC(=O)CC[NH3+])cc1Cl ZINC000194768704 531009758 /nfs/dbraw/zinc/00/97/58/531009758.db2.gz ALJCZCMPAYYTSI-CYBMUJFWSA-N 1 0 384.889 1.220 20 30 GDEDRO CS(=O)(=O)N1CC[C@H](CNC(=[NH2+])Nc2ccccc2OC(F)(F)F)C1 ZINC000133856781 531095790 /nfs/dbraw/zinc/09/57/90/531095790.db2.gz WJHWXNYQBDIQCC-SNVBAGLBSA-N 1 0 380.392 1.593 20 30 GDEDRO [NH2+]=C(NCc1cc(Br)cs1)N1CCN(c2ncccn2)CC1 ZINC000261992875 531105031 /nfs/dbraw/zinc/10/50/31/531105031.db2.gz MTWBQFAGOFXWTK-UHFFFAOYSA-N 1 0 381.303 1.938 20 30 GDEDRO COc1ccc(NC(=[NH2+])NCC2CCN(S(=O)(=O)C(F)F)CC2)cc1 ZINC000262541543 531124048 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C=CCOc1ccc(Br)cc1NC(=O)C(=O)NC1CC[NH2+]CC1 ZINC000415274186 531470677 /nfs/dbraw/zinc/47/06/77/531470677.db2.gz YHJNKGOJPYCYQL-UHFFFAOYSA-N 1 0 382.258 1.821 20 30 GDEDRO C#CCN(C)CCC[NH2+][C@H](C)c1ccc(Br)c(S(N)(=O)=O)c1 ZINC000294974679 531512101 /nfs/dbraw/zinc/51/21/01/531512101.db2.gz KDVANWVWEZFUHG-GFCCVEGCSA-N 1 0 388.331 1.702 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)NCC12CC(C1)C[NH2+]2 ZINC000659104247 531542055 /nfs/dbraw/zinc/54/20/55/531542055.db2.gz HLWWJIJNBXOXMD-UHFFFAOYSA-N 1 0 394.269 1.821 20 30 GDEDRO C[C@@H](CNC(=O)C(=O)Nc1ccc(C#N)c(Br)c1)[NH+]1CCCC1 ZINC000558542182 531567398 /nfs/dbraw/zinc/56/73/98/531567398.db2.gz UNBDUQSMFGWCJB-NSHDSACASA-N 1 0 379.258 1.860 20 30 GDEDRO C[C@H]1[C@@H](NC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CCC[N@@H+]1C ZINC000499816806 531650135 /nfs/dbraw/zinc/65/01/35/531650135.db2.gz NHFZMDTXLZJJBS-HZMBPMFUSA-N 1 0 379.258 1.858 20 30 GDEDRO N#CCNC(=O)C[NH2+]C[C@H](O)COc1ccc(Cl)cc1Br ZINC000591767305 531740024 /nfs/dbraw/zinc/74/00/24/531740024.db2.gz CJUXOTUECHGEMG-JTQLQIEISA-N 1 0 376.638 1.072 20 30 GDEDRO CN([C@@H](C[NH3+])C(F)(F)F)S(=O)(=O)c1ccc(C#N)c(Br)c1 ZINC000596051327 531905159 /nfs/dbraw/zinc/90/51/59/531905159.db2.gz MZPNKXVZBHEHJM-JTQLQIEISA-N 1 0 386.193 1.831 20 30 GDEDRO CN([C@H](C[NH3+])C(F)(F)F)S(=O)(=O)c1cccc(Br)c1C#N ZINC000596051882 531905258 /nfs/dbraw/zinc/90/52/58/531905258.db2.gz QHUYGINMZJIOMV-SNVBAGLBSA-N 1 0 386.193 1.831 20 30 GDEDRO CN(CCC#N)C[C@@H](O)C[NH2+]CCc1ccc(I)cc1 ZINC000596064120 531906744 /nfs/dbraw/zinc/90/67/44/531906744.db2.gz BLMLSTQEDOKKAS-HNNXBMFYSA-N 1 0 387.265 1.630 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)N[C@@H](C[NH3+])C1CC1 ZINC000420024980 531997070 /nfs/dbraw/zinc/99/70/70/531997070.db2.gz ATUIMKMYRKUUTN-HNNXBMFYSA-N 1 0 398.276 1.956 20 30 GDEDRO N#CC1(C[C@H](O)C[NH2+]CCn2cc(Br)ccc2=O)CCOCC1 ZINC000600738912 532053605 /nfs/dbraw/zinc/05/36/05/532053605.db2.gz MJRKMVAVUUGHRK-AWEZNQCLSA-N 1 0 384.274 1.272 20 30 GDEDRO C=CCS(=O)(=O)CCNC(=O)NCC1CC[NH+](Cc2cccs2)CC1 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ZINC000119335892 644658044 /nfs/dbraw/zinc/65/80/44/644658044.db2.gz HLWJLZVULISRKI-UHFFFAOYSA-N 1 0 394.313 1.761 20 30 GDEDRO CCS(=O)(=O)NCCCNC(=[NH2+])NCc1ccc(OC(F)(F)F)cc1 ZINC000176968450 644915229 /nfs/dbraw/zinc/91/52/29/644915229.db2.gz GETLZLBZRIUGAU-UHFFFAOYSA-N 1 0 382.408 1.319 20 30 GDEDRO C[NH+]=C(NCC1(C)CC1)N1CCN(c2ncc(Br)c(OC)n2)CC1 ZINC000261862859 645118626 /nfs/dbraw/zinc/11/86/26/645118626.db2.gz YQBYHTLPDHCZDI-UHFFFAOYSA-N 1 0 397.321 1.745 20 30 GDEDRO CC[C@H]1CN(C(NCCNS(=O)(=O)c2cccs2)=[NH+]C)CCS1 ZINC000262028074 645121258 /nfs/dbraw/zinc/12/12/58/645121258.db2.gz WVNFGGXHODAIHF-LBPRGKRZSA-N 1 0 376.573 1.429 20 30 GDEDRO C[C@H](CNC(=[NH2+])NCCCN1CCOCC1)Oc1ccccc1Br ZINC000304727135 645239442 /nfs/dbraw/zinc/23/94/42/645239442.db2.gz QBAFVJYJUSISJV-CQSZACIVSA-N 1 0 399.333 1.843 20 30 GDEDRO C[NH+](C)[C@H](CNC(=O)N[C@@H]1CCCC[C@@H]1NS(C)(=O)=O)c1ccsc1 ZINC000330737688 645406334 /nfs/dbraw/zinc/40/63/34/645406334.db2.gz NBHBIZRTMBXVOF-QLFBSQMISA-N 1 0 388.559 1.715 20 30 GDEDRO C[C@H]1C[N@H+](CC(C)(C)O)CCN1C(=O)NCc1ccc(S(C)(=O)=O)s1 ZINC000330962148 645444010 /nfs/dbraw/zinc/44/40/10/645444010.db2.gz PZXUYYDBPKGOBQ-LBPRGKRZSA-N 1 0 389.543 1.343 20 30 GDEDRO CC[NH+]1CCN(C[C@H](C)CNS(=O)(=O)c2cccc(Cl)c2C#N)CC1 ZINC000443244147 647193583 /nfs/dbraw/zinc/19/35/83/647193583.db2.gz GOEPESGWFAUMGZ-CQSZACIVSA-N 1 0 384.933 1.764 20 30 GDEDRO CS(=O)(=O)c1ccc(N(CC[NH3+])Cc2cc(C#N)cs2)c([N+](=O)[O-])c1 ZINC000580602359 651929146 /nfs/dbraw/zinc/92/91/46/651929146.db2.gz GVMWKSBPVWRKEO-UHFFFAOYSA-N 1 0 380.451 1.897 20 30 GDEDRO CC[C@H]1CN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CC[C@H]1[NH3+] ZINC000591304020 652160632 /nfs/dbraw/zinc/16/06/32/652160632.db2.gz KFTWRRKDLUESKR-IINYFYTJSA-N 1 0 379.258 1.845 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N[C@@H](C[NH3+])C(F)(F)F)ccc1Br ZINC000594531535 652310682 /nfs/dbraw/zinc/31/06/82/652310682.db2.gz CBAOCVPLBWAZOR-VIFPVBQESA-N 1 0 379.136 1.265 20 30 GDEDRO N#Cc1ccc(OCC(=O)NC[C@H]2C[N@@H+]3CCN2CCC3)cc1Br ZINC000597626134 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720842481 /nfs/dbraw/zinc/84/24/81/720842481.db2.gz KDWLEVANGVXLTP-NZSAHSFTSA-N 1 0 378.484 1.514 20 30 GDEDRO N#Cc1cc2c(nc1N1CC[N@@H+]3C[C@H](OCc4cccnc4)C[C@@H]3C1)CCOC2 ZINC001164875289 721171872 /nfs/dbraw/zinc/17/18/72/721171872.db2.gz KTDXGVFOHQGTDF-WOJBJXKFSA-N 1 0 391.475 1.901 20 30 GDEDRO Cc1nc(Cl)nc(N2CCCC23CC[NH+](CC(=O)N(C)C)CC3)c1C#N ZINC001165011961 721738793 /nfs/dbraw/zinc/73/87/93/721738793.db2.gz ZLJYGYNHIHSACJ-UHFFFAOYSA-N 1 0 376.892 1.833 20 30 GDEDRO Cc1cc(N2C[C@@H]3CCN(C(=O)c4ccc(C#N)[nH]4)[C@@H]3C2)c(-c2nn[nH]n2)c[nH+]1 ZINC001571292043 946088009 /nfs/dbraw/zinc/08/80/09/946088009.db2.gz TYMBZZZWHAVHSF-YVEFUNNKSA-N 1 0 389.423 1.121 20 30 GDEDRO N#Cc1c[nH]c(C(=O)N2CCCC[C@@H]2C[NH2+]Cc2cccc(-c3nn[nH]n3)c2)c1 ZINC001571298688 946225762 /nfs/dbraw/zinc/22/57/62/946225762.db2.gz JIFDYTWJGWXNQV-QGZVFWFLSA-N 1 0 390.451 1.851 20 30 GDEDRO C#CCCCCC(=O)NC[C@H]1CN(c2cc(C)[nH+]cc2-c2nn[nH]n2)CCO1 ZINC001573282737 946697194 /nfs/dbraw/zinc/69/71/94/946697194.db2.gz 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GDEDRO C=C(Br)C[NH2+][C@@H](C)C[C@H](C)NC(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001573291832 946924827 /nfs/dbraw/zinc/92/48/27/946924827.db2.gz KBYPNINKMMVCJY-UWVGGRQHSA-N 1 0 382.266 1.590 20 30 GDEDRO C#Cc1cncc(C(=O)N2CCC[C@@H]2C[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)c1 ZINC001573291974 946925948 /nfs/dbraw/zinc/92/59/48/946925948.db2.gz MEWGWMWAUYFHDH-LJQANCHMSA-N 1 0 387.447 1.637 20 30 GDEDRO C#Cc1cncc(C(=O)NC[C@@H](CC)[NH2+]Cc2ccc(-c3nn[nH]n3)s2)c1 ZINC001573292233 946931131 /nfs/dbraw/zinc/93/11/31/946931131.db2.gz QNHTZKQRJOZURQ-CQSZACIVSA-N 1 0 381.465 1.603 20 30 GDEDRO C#Cc1cncc(C(=O)N[C@H]2C[C@@H]([NH2+]Cc3cc(F)ccc3-c3nn[nH]n3)C2)c1 ZINC001573292398 946933047 /nfs/dbraw/zinc/93/30/47/946933047.db2.gz VJLUSJIXLFBFIT-CALCHBBNSA-N 1 0 391.410 1.433 20 30 GDEDRO C=C(C)C(C)(C)C(=O)N(C)C[C@H](O)C[NH2+]Cc1cc(-c2nn[nH]n2)ccc1F ZINC001573293207 946951218 /nfs/dbraw/zinc/95/12/18/946951218.db2.gz OTCXDEUQSOCTMC-OAHLLOKOSA-N 1 0 390.463 1.517 20 30 GDEDRO 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C=C[C@@](C)(O)CC(=O)N1CCC[C@H]([N@H+](C)Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573309911 947212349 /nfs/dbraw/zinc/21/23/49/947212349.db2.gz PRMPFUIASDHTKJ-SCLBCKFNSA-N 1 0 390.513 1.678 20 30 GDEDRO C=C[C@](C)(O)CC(=O)NC[C@@H]1CC[N@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)C1 ZINC001573310209 947219166 /nfs/dbraw/zinc/21/91/66/947219166.db2.gz UXCCUISLRJIBPK-LIRRHRJNSA-N 1 0 388.447 1.271 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N1CCC[C@@H]([N@H+](C)Cc2cccc(-c3nn[nH]n3)c2)C1 ZINC001573310285 947220724 /nfs/dbraw/zinc/22/07/24/947220724.db2.gz WBSJWHRUPVOFBI-XLIONFOSSA-N 1 0 384.484 1.617 20 30 GDEDRO C[C@@H](C#N)C(=O)NCc1ccc([C@H](C)Nc2cc[nH+]cc2-c2nn[nH]n2)cc1 ZINC001573585512 947260033 /nfs/dbraw/zinc/26/00/33/947260033.db2.gz RFZUYLNBINJEPI-STQMWFEESA-N 1 0 376.424 1.633 20 30 GDEDRO C=C[C@H](CC(=O)NC[C@@H](C)Nc1cc[nH+]cc1-c1nn[nH]n1)c1ccccc1 ZINC001573316852 947285881 /nfs/dbraw/zinc/28/58/81/947285881.db2.gz ILXCOAMGVCNQNX-HUUCEWRRSA-N 1 0 377.452 1.960 20 30 GDEDRO C=CCCO[C@H](C)C(=O)N(C)[C@H]1CCN(c2cc(C)[nH+]cc2-c2nn[nH]n2)C1 ZINC001573336716 947509005 /nfs/dbraw/zinc/50/90/05/947509005.db2.gz QNNDLBGNFMEOQC-CABCVRRESA-N 1 0 385.472 1.588 20 30 GDEDRO C=CCCOCC(=O)N1CCC[C@@H]1C[NH2+]Cc1cc(-c2nn[nH]n2)ccc1F ZINC001573337109 947514068 /nfs/dbraw/zinc/51/40/68/947514068.db2.gz UOXUFVHKSXPXBC-MRXNPFEDSA-N 1 0 388.447 1.679 20 30 GDEDRO C=CCCOCC(=O)N[C@H]1CC[C@@H](C)[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001573337383 947516347 /nfs/dbraw/zinc/51/63/47/947516347.db2.gz WSYHQZQXAGNZDE-QAPCUYQASA-N 1 0 384.484 1.929 20 30 GDEDRO C=CCOCC(=O)NC[C@@H]1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2F)C1 ZINC001573343240 947554580 /nfs/dbraw/zinc/55/45/80/947554580.db2.gz LFERJVCSWRDZQQ-AWEZNQCLSA-N 1 0 388.447 1.537 20 30 GDEDRO C=CCOCC(=O)N[C@H](C)[C@H]1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001573343980 947566857 /nfs/dbraw/zinc/56/68/57/947566857.db2.gz VLRMATZHNJYDRK-QAPCUYQASA-N 1 0 384.484 1.786 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)N1C[C@H]2CCN(c3cc[nH+]cc3-c3nn[nH]n3)C[C@H]2C1 ZINC001573350272 947594333 /nfs/dbraw/zinc/59/43/33/947594333.db2.gz BTBHYPCUBQFXHZ-FSZRXZPDSA-N 1 0 395.467 1.138 20 30 GDEDRO CC#CC[NH2+]C[C@@H]1CN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)C[C@H]1C(F)(F)F ZINC001573359255 947683012 /nfs/dbraw/zinc/68/30/12/947683012.db2.gz XOMLYDMCYDYJMM-GHMZBOCLSA-N 1 0 381.362 1.058 20 30 GDEDRO C[C@@H](NC(=O)CC#Cc1ccccc1)[C@H](C)Nc1cc[nH+]cc1-c1nn[nH]n1 ZINC001575265548 949448167 /nfs/dbraw/zinc/44/81/67/949448167.db2.gz UOVCKSGRFYYUTP-LSDHHAIUSA-N 1 0 375.436 1.431 20 30 GDEDRO C[C@@H](CN(C)C(=O)c1c[nH]c(-c2nn[nH]n2)c1)[NH2+]Cc1ccc(F)c(C#N)c1 ZINC001574738001 950164330 /nfs/dbraw/zinc/16/43/30/950164330.db2.gz APONZGKBPLIERW-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H]1[C@H]([NH2+]CC#Cc2ccccc2)CCN1C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001575902072 950251523 /nfs/dbraw/zinc/25/15/23/950251523.db2.gz RYKXIFWYLSCPCP-WMLDXEAASA-N 1 0 375.436 1.439 20 30 GDEDRO C[C@H]1[C@@H]([NH2+]Cc2ccc(-c3nn[nH]n3)cc2)CCN1C(=O)c1cc(C#N)c[nH]1 ZINC001575905738 950297462 /nfs/dbraw/zinc/29/74/62/950297462.db2.gz DWZKDEOSZLIIDQ-LRDDRELGSA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@@H]1[C@@H]([NH2+]Cc2ccc(-c3nn[nH]n3)cc2)CCN1C(=O)c1c[nH]c(C#N)c1 ZINC001575907800 950340974 /nfs/dbraw/zinc/34/09/74/950340974.db2.gz QWLUYYOMUPIAMF-PXAZEXFGSA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@@H](CNC(=O)c1c[nH]c(C#N)c1)C[NH2+]Cc1ccc(-c2nn[nH]n2)c(F)c1 ZINC001575080802 951716538 /nfs/dbraw/zinc/71/65/38/951716538.db2.gz NQTSNIWJPQQZDB-LLVKDONJSA-N 1 0 382.403 1.361 20 30 GDEDRO C[C@](C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1)(NC(=O)c1cc(C#N)c[nH]1)C1CC1 ZINC001575091268 951772145 /nfs/dbraw/zinc/77/21/45/951772145.db2.gz PKKIFLAVPUIBSK-HXUWFJFHSA-N 1 0 390.451 1.755 20 30 GDEDRO C[C@H](CNC(=O)c1ccc(C#N)[nH]1)C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1F ZINC001575091379 951775598 /nfs/dbraw/zinc/77/55/98/951775598.db2.gz SAWWLVKUFPOPFF-NSHDSACASA-N 1 0 382.403 1.361 20 30 GDEDRO C[C@@H](C[NH2+]Cc1ccc(F)c(C#N)c1)N(C)C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001575104010 951879881 /nfs/dbraw/zinc/87/98/81/951879881.db2.gz AUPBELGRBUVNEZ-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H](C[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1)N(C)C(=O)c1ccc(C#N)[nH]1 ZINC001575107051 951911648 /nfs/dbraw/zinc/91/16/48/951911648.db2.gz XZDBGMLXXLOGKH-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@]1(NC(=O)c2c[nH]c(C#N)c2)CC[N@H+](Cc2ccccc2-c2nn[nH]n2)C1 ZINC001571119827 952495377 /nfs/dbraw/zinc/49/53/77/952495377.db2.gz GHLHAAJHWZOWBR-LJQANCHMSA-N 1 0 376.424 1.461 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CC2(C1)CC[NH+](Cc1cc(-c3nn[nH]n3)ccc1F)CC2 ZINC001571229967 953173059 /nfs/dbraw/zinc/17/30/59/953173059.db2.gz PTSFBMOTNNVDDV-ZDUSSCGKSA-N 1 0 383.431 1.590 20 30 GDEDRO Cn1cnc(S(=O)(=O)N(CC[NH+](C)C)Cc2ccc(C#N)cc2)c1Cl ZINC000056065763 530714865 /nfs/dbraw/zinc/71/48/65/530714865.db2.gz OHFMHRUZNQCNMQ-UHFFFAOYSA-N 1 0 381.889 1.698 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CNC(=O)CC[NH3+])c(Cl)c1 ZINC000261978627 531104374 /nfs/dbraw/zinc/10/43/74/531104374.db2.gz CHKKKLBHQNJVBJ-ZDUSSCGKSA-N 1 0 384.889 1.220 20 30 GDEDRO [NH2+]=C(NCc1ccccc1Br)N1CCN(c2ncccn2)CC1 ZINC000262002040 531105013 /nfs/dbraw/zinc/10/50/13/531105013.db2.gz PYFCQHDHLANXFQ-UHFFFAOYSA-N 1 0 375.274 1.876 20 30 GDEDRO CC(C)[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N1CCN(c2cccs2)CC1 ZINC000262412363 531119475 /nfs/dbraw/zinc/11/94/75/531119475.db2.gz PMNQINSBQUPBGK-HNNXBMFYSA-N 1 0 384.571 1.659 20 30 GDEDRO [NH2+]=C(NCCc1ccc(Br)cc1)N1CCN(c2ncccn2)CC1 ZINC000262545547 531123942 /nfs/dbraw/zinc/12/39/42/531123942.db2.gz VAKGTYWHPYORLA-UHFFFAOYSA-N 1 0 389.301 1.919 20 30 GDEDRO CCS(=O)(=O)N(C)CCCNC(=[NH2+])Nc1ccc(OC(F)(F)F)cc1 ZINC000264129337 531169349 /nfs/dbraw/zinc/16/93/49/531169349.db2.gz XNJMQEYLFSFXAW-UHFFFAOYSA-N 1 0 382.408 1.983 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)CSCc2cc(=O)n3ccsc3n2)CC1 ZINC000264482900 531187639 /nfs/dbraw/zinc/18/76/39/531187639.db2.gz LUAMVZZGBCWCMU-UHFFFAOYSA-N 1 0 378.523 1.756 20 30 GDEDRO CNS(=O)(=O)C1CC[NH+](CCC(=O)Nc2ccc(C#N)c(Cl)c2)CC1 ZINC000264644247 531195408 /nfs/dbraw/zinc/19/54/08/531195408.db2.gz RCYMIXMJDJPGNM-UHFFFAOYSA-N 1 0 384.889 1.554 20 30 GDEDRO CC[NH+]=C(NCCNS(=O)(=O)c1ccc(Cl)s1)N1CCC(O)CC1 ZINC000157326713 531206503 /nfs/dbraw/zinc/20/65/03/531206503.db2.gz LICCWTYESVYGQR-UHFFFAOYSA-N 1 0 394.950 1.102 20 30 GDEDRO CO[C@@H]1CCN(S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)[C@H](C[NH3+])C1 ZINC000440851165 531348313 /nfs/dbraw/zinc/34/83/13/531348313.db2.gz UTRAIAOFICHCRR-NWDGAFQWSA-N 1 0 377.388 1.704 20 30 GDEDRO C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1ccc(OC)c(Br)c1 ZINC000293275784 531412693 /nfs/dbraw/zinc/41/26/93/531412693.db2.gz FWAWGOIMQSKZSY-UHFFFAOYSA-N 1 0 382.258 1.468 20 30 GDEDRO C[NH+](C)C[C@@H]1CCN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C1 ZINC000293398065 531419666 /nfs/dbraw/zinc/41/96/66/531419666.db2.gz MHBFBHAZCQJIKI-NSHDSACASA-N 1 0 379.258 1.669 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)N[C@@H](C[NH3+])C1CC1 ZINC000415458437 531487594 /nfs/dbraw/zinc/48/75/94/531487594.db2.gz URGSBVFADINBDL-ZDUSSCGKSA-N 1 0 382.258 1.806 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)N[C@H](C[NH3+])C1CC1 ZINC000415458436 531487909 /nfs/dbraw/zinc/48/79/09/531487909.db2.gz URGSBVFADINBDL-CYBMUJFWSA-N 1 0 382.258 1.806 20 30 GDEDRO N#Cc1ccc(NC(=O)N2CCC[C@@H](C(=O)NCC[NH3+])C2)cc1Br ZINC000415692831 531515188 /nfs/dbraw/zinc/51/51/88/531515188.db2.gz MSAGEENRQVQNTC-GFCCVEGCSA-N 1 0 394.273 1.640 20 30 GDEDRO COC[C@]1(CNC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CCC[NH2+]1 ZINC000415704786 531516408 /nfs/dbraw/zinc/51/64/08/531516408.db2.gz HZZCIJWEVAKYII-MRXNPFEDSA-N 1 0 395.257 1.144 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)CC[NH2+]C2CCN(CC(F)(F)F)CC2)nc1 ZINC000562984228 531793785 /nfs/dbraw/zinc/79/37/85/531793785.db2.gz AZHILSRUUDRMBF-UHFFFAOYSA-N 1 0 376.404 1.343 20 30 GDEDRO CC[NH+]1CCN(CCNC(=O)Cc2ccc(Br)cc2C#N)CC1 ZINC000593464093 531835395 /nfs/dbraw/zinc/83/53/95/531835395.db2.gz ITPOLWRXACRLNM-UHFFFAOYSA-N 1 0 379.302 1.617 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2CC[C@@]3(C2)CCC[NH2+]C3)cc1Br ZINC000563498152 531847401 /nfs/dbraw/zinc/84/74/01/531847401.db2.gz RJCJMBSGRYAFCC-KRWDZBQOSA-N 1 0 391.269 1.861 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)C(=O)NCc2ccc(Br)cc2)CC1 ZINC000283602858 531879221 /nfs/dbraw/zinc/87/92/21/531879221.db2.gz QVVCWMDOGJKGQM-UHFFFAOYSA-N 1 0 380.286 1.832 20 30 GDEDRO N#C[C@@H](c1ccc(Br)cc1)N1CC[NH+](C[C@@H]2CNC(=O)C2)CC1 ZINC000595407305 531881089 /nfs/dbraw/zinc/88/10/89/531881089.db2.gz LXEWCOQEPQXABE-BBRMVZONSA-N 1 0 377.286 1.767 20 30 GDEDRO CNS(=O)(=O)C[C@@H]1CCCN(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1 ZINC000599690916 532036931 /nfs/dbraw/zinc/03/69/31/532036931.db2.gz BHSTUYHZOXWMGY-GFCCVEGCSA-N 1 0 384.889 1.411 20 30 GDEDRO N#Cc1cc(Br)ccc1N1CCC(O)(C[NH+]2CCOCC2)CC1 ZINC000373255702 532073041 /nfs/dbraw/zinc/07/30/41/532073041.db2.gz MLYJOOFTEDLJLL-UHFFFAOYSA-N 1 0 380.286 1.984 20 30 GDEDRO C[NH+]1CCC(C#N)(NC(=O)CSCc2cc(=O)n3ccsc3n2)CC1 ZINC000603885965 532095404 /nfs/dbraw/zinc/09/54/04/532095404.db2.gz KFIIWDFIHPAYTK-UHFFFAOYSA-N 1 0 377.495 1.093 20 30 GDEDRO N#Cc1ccc(N2CCC(O)(C[NH+]3CCOCC3)CC2)c(Br)c1 ZINC000374968370 532143248 /nfs/dbraw/zinc/14/32/48/532143248.db2.gz CJSNYKKEUCVMTC-UHFFFAOYSA-N 1 0 380.286 1.984 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2CC[C@H]3C[NH2+]C[C@@H]3C2)ccc1Br ZINC000332553489 532194314 /nfs/dbraw/zinc/19/43/14/532194314.db2.gz LILXUNDQSGTLMI-CMPLNLGQSA-N 1 0 377.242 1.327 20 30 GDEDRO C=CCN1C(=S)N=NC1c1sc(NC(=O)C[C@@H]2COCC[NH2+]2)nc1C ZINC000375952162 532190182 /nfs/dbraw/zinc/19/01/82/532190182.db2.gz BEHRUBHZUKJSPE-SNVBAGLBSA-N 1 0 380.499 1.502 20 30 GDEDRO C[NH+](C)C[C@@H]1CCN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C1 ZINC000287806035 532242259 /nfs/dbraw/zinc/24/22/59/532242259.db2.gz WSPNBYZRRQNYQE-NSHDSACASA-N 1 0 379.258 1.669 20 30 GDEDRO N#Cc1cnn2c1NC[C@@H](C[NH2+]CCSCc1ccccc1-c1nn[nH]n1)C2 ZINC000737729072 598519525 /nfs/dbraw/zinc/51/95/25/598519525.db2.gz ZPJCFRSCCFZACM-CYBMUJFWSA-N 1 0 395.496 1.500 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)Nc2cc(-c3nn[nH]n3)ccc2OC(F)F)CC1 ZINC000735375304 598544661 /nfs/dbraw/zinc/54/46/61/598544661.db2.gz XQVFJKYWQVPUIS-UHFFFAOYSA-N 1 0 376.367 1.752 20 30 GDEDRO C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)NC[C@H]1CCC[N@H+]1CCOC ZINC000735418121 598731802 /nfs/dbraw/zinc/73/18/02/598731802.db2.gz BDHDKXNVIBPBNE-GOSISDBHSA-N 1 0 399.499 1.675 20 30 GDEDRO C[NH+](C)CCNC(=O)c1cccc(C[NH2+][C@@H](C(=O)[O-])c2ccc(C#N)cc2)c1 ZINC000737367823 600597465 /nfs/dbraw/zinc/59/74/65/600597465.db2.gz SNURMYOILXHBRM-LJQANCHMSA-N 1 0 380.448 1.765 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)Nc2ccc(NC(=O)OCC)c(-c3nn[nH]n3)c2)CC1 ZINC000823849900 607759819 /nfs/dbraw/zinc/75/98/19/607759819.db2.gz BYDTXDHDDKUOLC-UHFFFAOYSA-N 1 0 397.439 1.719 20 30 GDEDRO C=C(C)COCCNC(=O)N1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000819723101 606799263 /nfs/dbraw/zinc/79/92/63/606799263.db2.gz YQZNUCTVSTWRQS-UHFFFAOYSA-N 1 0 399.499 1.677 20 30 GDEDRO N#Cc1ccc(CN2CC[N@H+](Cc3ccc(-c4nn[nH]n4)cc3)C[C@H](O)C2)cc1 ZINC000826385154 607958850 /nfs/dbraw/zinc/95/88/50/607958850.db2.gz ZOESTKVWQFHNBW-HXUWFJFHSA-N 1 0 389.463 1.417 20 30 GDEDRO CC[NH+](CC)CC[C@H](CO)NC(=O)COc1cccc(Br)c1C#N ZINC000565316099 650792201 /nfs/dbraw/zinc/79/22/01/650792201.db2.gz UMYBQVBHGCLZTA-CYBMUJFWSA-N 1 0 398.301 1.909 20 30 GDEDRO N#Cc1ccc2ncc(C[NH2+]CCNS(=O)(=O)c3ccc(Cl)s3)n2c1 ZINC000127887301 644727638 /nfs/dbraw/zinc/72/76/38/644727638.db2.gz OVKRDUZTEVWDHJ-UHFFFAOYSA-N 1 0 395.897 1.989 20 30 GDEDRO CC[NH+]=C(NCC1CCN(S(C)(=O)=O)CC1)N[C@@H]1CCC[C@H](SC)C1 ZINC000261598522 645114574 /nfs/dbraw/zinc/11/45/74/645114574.db2.gz AOERIBUUHKPEME-CVEARBPZSA-N 1 0 390.619 1.887 20 30 GDEDRO CC[NH+]=C(NC[C@H]1CCS(=O)(=O)C1)N1CCN(Cc2cccs2)CC1 ZINC000262170497 645124866 /nfs/dbraw/zinc/12/48/66/645124866.db2.gz CIRYOBHWXBCRHS-OAHLLOKOSA-N 1 0 384.571 1.266 20 30 GDEDRO [NH2+]=C(NC[C@@H]1CCCCS1(=O)=O)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000262268159 645126214 /nfs/dbraw/zinc/12/62/14/645126214.db2.gz SJUPMJNNXFDODW-INIZCTEOSA-N 1 0 384.933 1.744 20 30 GDEDRO C[NH+]=C(NCC(=O)N(C)C)N[C@@H]1CCN(c2ccccc2Br)C1 ZINC000262249395 645126387 /nfs/dbraw/zinc/12/63/87/645126387.db2.gz BQDWTLLFZZUWCU-GFCCVEGCSA-N 1 0 382.306 1.281 20 30 GDEDRO O=S1(=O)CC[C@H](CNC(=[NH+]C2CCCC2)N2CCc3ncsc3C2)C1 ZINC000262444586 645130941 /nfs/dbraw/zinc/13/09/41/645130941.db2.gz VDKJPZNRNHXVIX-CYBMUJFWSA-N 1 0 382.555 1.824 20 30 GDEDRO CSCC[NH+]=C(NC[C@H]1CCS(=O)(=O)C1)N1CCC2(C1)CCOCC2 ZINC000262430181 645131030 /nfs/dbraw/zinc/13/10/30/645131030.db2.gz SIFZYJUISGEMQG-OAHLLOKOSA-N 1 0 389.587 1.232 20 30 GDEDRO CC[C@@H]1CCC[C@@H](NC(NCCS(=O)(=O)N2CCSCC2)=[NH+]C)C1 ZINC000262793413 645139442 /nfs/dbraw/zinc/13/94/42/645139442.db2.gz PADVKDIQASUVPU-HUUCEWRRSA-N 1 0 376.592 1.499 20 30 GDEDRO C[C@@H]1CCCN(C(=[NH2+])NCCNS(=O)(=O)c2ccc(Cl)cc2F)C1 ZINC000262803307 645140172 /nfs/dbraw/zinc/14/01/72/645140172.db2.gz RRSGZWAFZSLMAO-LLVKDONJSA-N 1 0 376.885 1.804 20 30 GDEDRO C[C@H]1CCCN(C(=[NH2+])NCCNS(=O)(=O)c2ccc(Cl)cc2F)C1 ZINC000262803309 645140287 /nfs/dbraw/zinc/14/02/87/645140287.db2.gz RRSGZWAFZSLMAO-NSHDSACASA-N 1 0 376.885 1.804 20 30 GDEDRO CCOCCC[N@@H+]1CC[C@H](NC(=O)N2CCS(=O)(=O)C[C@@H]2C)[C@H](C)C1 ZINC000330810038 645420880 /nfs/dbraw/zinc/42/08/80/645420880.db2.gz JHYADJSMWOGOST-PMPSAXMXSA-N 1 0 375.535 1.156 20 30 GDEDRO N#Cc1cc(Br)cnc1N1CCC(O)(C[NH+]2CCOCC2)CC1 ZINC000570520669 651043864 /nfs/dbraw/zinc/04/38/64/651043864.db2.gz PJEIQOHHYJKHJM-UHFFFAOYSA-N 1 0 381.274 1.379 20 30 GDEDRO COc1cc(C#N)ccc1S(=O)(=O)N1C[C@@H]([NH+]2CCCC2)[C@@H](SC)C1 ZINC000445709647 647271768 /nfs/dbraw/zinc/27/17/68/647271768.db2.gz NEOWQLBJMWSVLN-ZBFHGGJFSA-N 1 0 381.523 1.767 20 30 GDEDRO Cc1cc(Br)cn2cc(C[NH2+]C[C@H](O)CN(C)CCC#N)nc12 ZINC000515376575 648493165 /nfs/dbraw/zinc/49/31/65/648493165.db2.gz STPRMRKQVFXKIG-HNNXBMFYSA-N 1 0 380.290 1.701 20 30 GDEDRO C[NH+]1CCC(C#N)(NC(=O)Cc2ccc(I)cc2)CC1 ZINC000517807772 648578793 /nfs/dbraw/zinc/57/87/93/648578793.db2.gz GJXQAGQTPCMCRN-UHFFFAOYSA-N 1 0 383.233 1.938 20 30 GDEDRO CN(CCC#N)C[C@H](O)C[NH2+][C@H]1CCN(c2ccc(Br)cc2)C1 ZINC000580552985 651925273 /nfs/dbraw/zinc/92/52/73/651925273.db2.gz KCKHJBDXLWBVTQ-DOTOQJQBSA-N 1 0 381.318 1.824 20 30 GDEDRO C[NH+](C)[C@@]1(CNC(=O)N2CCN(c3ccsc3C#N)CC2)CCSC1 ZINC000595549322 652419508 /nfs/dbraw/zinc/41/95/08/652419508.db2.gz CLCXYHSRJXSROL-QGZVFWFLSA-N 1 0 379.555 1.889 20 30 GDEDRO C[N@H+](CCn1cc(Br)cn1)C[C@H](O)COc1ccccc1C#N ZINC000599423012 652496330 /nfs/dbraw/zinc/49/63/30/652496330.db2.gz ZIDHWVITYLUEJU-HNNXBMFYSA-N 1 0 379.258 1.889 20 30 GDEDRO N#Cc1cc(N[C@@H]2CCC[N@H+](CCN3CCOCC3)C2)ncc1Br ZINC000603422862 652714711 /nfs/dbraw/zinc/71/47/11/652714711.db2.gz KBFYOYVVBAEBSJ-OAHLLOKOSA-N 1 0 394.317 1.924 20 30 GDEDRO C=CCOc1c(Cl)cc(C[NH2+]CCNS(=O)(=O)NC(C)C)cc1OC ZINC000623507521 653005572 /nfs/dbraw/zinc/00/55/72/653005572.db2.gz OIYKUVYVEHTPAZ-UHFFFAOYSA-N 1 0 391.921 1.835 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)N[C@]1(C)CC[NH2+]C1 ZINC000663608779 654345567 /nfs/dbraw/zinc/34/55/67/654345567.db2.gz NGMXDTGDCQUOLE-MRXNPFEDSA-N 1 0 382.258 1.821 20 30 GDEDRO C#CCC[NH+]1CCC(NC(=O)c2nccn3c(Br)cnc23)CC1 ZINC000769911380 654492805 /nfs/dbraw/zinc/49/28/05/654492805.db2.gz OBAZUPWVDFHRBU-UHFFFAOYSA-N 1 0 376.258 1.709 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)NC[C@H](CC)[N@@H+]1CCc2ccccc2C1 ZINC000787630644 654969161 /nfs/dbraw/zinc/96/91/61/654969161.db2.gz CCABVUHUATVCIN-INIZCTEOSA-N 1 0 394.313 1.964 20 30 GDEDRO CC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H]2C[NH2+]C[C@@H]2C#N)c1 ZINC000834517336 655071624 /nfs/dbraw/zinc/07/16/24/655071624.db2.gz UNNIMSGEINKYSU-XHDPSFHLSA-N 1 0 384.889 1.210 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)N[C@@H]1C[C@H](C)[N@@H+](Cc2ccccc2)C1 ZINC000807749142 655089060 /nfs/dbraw/zinc/08/90/60/655089060.db2.gz QYGXZHDHFUOPPH-DZGCQCFKSA-N 1 0 380.286 1.790 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)NC[C@H](CO)Cc1ccc(Br)cc1 ZINC000838623438 655221166 /nfs/dbraw/zinc/22/11/66/655221166.db2.gz BPKJMXPDKRKCFV-MRXNPFEDSA-N 1 0 396.329 1.854 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)Nc1ccc(OCC[NH+](C)C)c(F)c1 ZINC000839468910 655247726 /nfs/dbraw/zinc/24/77/26/655247726.db2.gz BJTWVUUCRNKYDJ-UHFFFAOYSA-N 1 0 388.237 1.729 20 30 GDEDRO CC[NH+](CC)CCN1C(=O)C(=NNCCO)c2cc(Br)ccc21 ZINC000814943958 655276019 /nfs/dbraw/zinc/27/60/19/655276019.db2.gz YEUPRATUDFKHDD-UHFFFAOYSA-N 1 0 383.290 1.424 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)c1sccc1S(=O)(=O)NCc1cccs1 ZINC000843462617 655395577 /nfs/dbraw/zinc/39/55/77/655395577.db2.gz RNXOMIIFQZGFAL-ZYHUDNBSSA-N 1 0 396.519 1.129 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)NC[C@@H]2CCC[N@H+]2CCC)s1 ZINC000822903023 655453318 /nfs/dbraw/zinc/45/33/18/655453318.db2.gz HKEWWUKRLKUZFA-AWEZNQCLSA-N 1 0 385.555 1.746 20 30 GDEDRO C#CCOc1ccc(Br)cc1C[NH2+][C@@H](CC)CNS(C)(=O)=O ZINC000824677207 655478916 /nfs/dbraw/zinc/47/89/16/655478916.db2.gz BLVZICFXWBZRLI-AWEZNQCLSA-N 1 0 389.315 1.879 20 30 GDEDRO N#Cc1ccc(OCC(=O)NC[C@H]2C[N@@H+]3CCC[C@H]3CO2)cc1Br ZINC000825517160 655490280 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ZHJCMDWGXPMBBX-UHFFFAOYSA-N 1 0 386.237 1.194 20 30 GDEDRO CC(C)[NH+]1CCC(NC(=O)CON=C(N)c2ccc(Br)o2)CC1 ZINC000902282679 659250567 /nfs/dbraw/zinc/25/05/67/659250567.db2.gz VDHWILTVSYADMI-UHFFFAOYSA-N 1 0 387.278 1.668 20 30 GDEDRO C[NH+]1CCC(O)(CNS(=O)(=O)c2ccc(Br)c(C#N)c2)CC1 ZINC000906978611 659633869 /nfs/dbraw/zinc/63/38/69/659633869.db2.gz WSSFXQCWTFHFHF-UHFFFAOYSA-N 1 0 388.287 1.056 20 30 GDEDRO C#CCN(C(=O)C(=O)N(C)Cc1ccc(Br)o1)C1CC[NH+](C)CC1 ZINC000910886398 659987725 /nfs/dbraw/zinc/98/77/25/659987725.db2.gz UYTNNHZQGPHQPN-UHFFFAOYSA-N 1 0 396.285 1.557 20 30 GDEDRO C[C@@H](C(=O)NCC#CC[NH+](C)C)N1C(=O)c2ccc(Br)cc2C1=O ZINC000913516158 660084670 /nfs/dbraw/zinc/08/46/70/660084670.db2.gz DMFVWNSCJUAWIU-NSHDSACASA-N 1 0 392.253 1.115 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)c1cc(Br)ncc1Br ZINC000913525444 660085119 /nfs/dbraw/zinc/08/51/19/660085119.db2.gz XZQMDPSCQGNINU-UHFFFAOYSA-N 1 0 375.064 1.901 20 30 GDEDRO C=C(Br)C[NH2+][C@@H]1CN(C(=O)[C@H]2C[C@H]2C(N)=O)C[C@H]1c1ccccc1 ZINC001081182132 677680719 /nfs/dbraw/zinc/68/07/19/677680719.db2.gz FVUCOWNYROUGDF-FXUDXRNXSA-N 1 0 392.297 1.601 20 30 GDEDRO COC(=O)c1cc(C#N)cnc1N1CC[N@@H+]2C[C@H](OCc3cccnc3)C[C@H]2C1 ZINC001164880417 721178852 /nfs/dbraw/zinc/17/88/52/721178852.db2.gz WKHMYHYKMMAIMQ-ZWKOTPCHSA-N 1 0 393.447 1.615 20 30 GDEDRO COc1ccnc(N2CC[C@@]3(C2)CCC[C@H](C[NH+]2CCN(C)CC2)O3)c1C#N ZINC001164883651 721402878 /nfs/dbraw/zinc/40/28/78/721402878.db2.gz BPTRAUNFXPRLRT-DYESRHJHSA-N 1 0 385.512 1.727 20 30 GDEDRO C#CCCCC(=O)N1C[C@H](C)[C@H](C[NH2+]Cc2ccc(-c3nn[nH]n3)cc2F)C1 ZINC001573284566 946749724 /nfs/dbraw/zinc/74/97/24/946749724.db2.gz GKFTYBLVBMYLLS-WMLDXEAASA-N 1 0 384.459 1.993 20 30 GDEDRO C#CCC1(C(=O)NC[C@@H](C)CNc2cc[nH+]cc2-c2nn[nH]n2)CCCCC1 ZINC001573284657 946753291 /nfs/dbraw/zinc/75/32/91/946753291.db2.gz IQSCGNOAIBIOJR-HNNXBMFYSA-N 1 0 381.484 1.822 20 30 GDEDRO C#CCO[C@@H](C)C(=O)N1CCC[C@@H]1C[N@H+](C)Cc1ccc(-c2nn[nH]n2)cc1 ZINC001573285741 946786856 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388.475 1.933 20 30 GDEDRO C#Cc1cncc(C(=O)N[C@H](C)C[C@H](C)Nc2cc[nH+]cc2-c2nn[nH]n2)c1 ZINC001573291654 946922634 /nfs/dbraw/zinc/92/26/34/946922634.db2.gz GYVXAYRXMGXGDW-QWHCGFSZSA-N 1 0 376.424 1.069 20 30 GDEDRO C=C(C)C(C)(C)C(=O)N1CCO[C@H]([C@H](C)Nc2cc[nH+]cc2-c2nn[nH]n2)C1 ZINC001573293109 946948882 /nfs/dbraw/zinc/94/88/82/946948882.db2.gz MDNVTNFDRGJPGY-BBRMVZONSA-N 1 0 385.472 1.314 20 30 GDEDRO C=C(C)CC[NH+]1CCC(CNC(=O)c2ccc(-c3nn[nH]n3)[nH]2)(COC)CC1 ZINC001573294007 946975565 /nfs/dbraw/zinc/97/55/65/946975565.db2.gz RFFOWSUAMAGSBD-UHFFFAOYSA-N 1 0 387.488 1.619 20 30 GDEDRO C=C(Cl)C[N@@H+]1C[C@H]2[C@H](C1)[C@@H]1CC[C@H]2CN1C(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001573294632 946995716 /nfs/dbraw/zinc/99/57/16/946995716.db2.gz DYYFHFUNGAOALW-ZWUHOBOKSA-N 1 0 387.875 1.730 20 30 GDEDRO C=C(Cl)C[N@H+]1[C@@H]2CC[C@H]1C[C@@H](CNC(=O)c1ccc(-c3nn[nH]n3)[nH]1)C2 ZINC001573295353 947013851 /nfs/dbraw/zinc/01/38/51/947013851.db2.gz PKLMFQVDYRWUTK-CLLJXQQHSA-N 1 0 375.864 1.920 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC2(CC[N@H+](Cc3ccc(-c4nn[nH]n4)s3)C2)CC1 ZINC001573566281 947021435 /nfs/dbraw/zinc/02/14/35/947021435.db2.gz AKHBYTRNPUYNSB-ZDUSSCGKSA-N 1 0 385.497 1.902 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC2(C1)CC[NH+](Cc1ccc(-c3nn[nH]n3)s1)CC2 ZINC001573567578 947047740 /nfs/dbraw/zinc/04/77/40/947047740.db2.gz OXABEJFIOOHUAV-CYBMUJFWSA-N 1 0 385.497 1.902 20 30 GDEDRO C=C1CC(C)(C(=O)N2C[C@@H](C)[C@H](CCNc3cc[nH+]cc3-c3nn[nH]n3)C2)C1 ZINC001573298081 947068128 /nfs/dbraw/zinc/06/81/28/947068128.db2.gz MEYHPVKDTSJDFF-HUUCEWRRSA-N 1 0 381.484 1.936 20 30 GDEDRO C=C[C@](C)(CC)C(=O)N(C)C[C@@H](O)C[N@H+](C)Cc1ccc(-c2nn[nH]n2)cc1 ZINC001573306569 947171987 /nfs/dbraw/zinc/17/19/87/947171987.db2.gz LKONWHWLHXCSTB-FXAWDEMLSA-N 1 0 386.500 1.720 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@@H]1Cc2ccccc2[C@H]1[NH2+]Cc1cccc(-c2nn[nH]n2)c1 ZINC001573584973 947240536 /nfs/dbraw/zinc/24/05/36/947240536.db2.gz IGCTTYWTQIYAGX-UPRAQXHNSA-N 1 0 387.447 1.898 20 30 GDEDRO C[C@H](C#N)C(=O)NC[C@]12CCC[C@H]1[N@H+](Cc1ccc(-c3nn[nH]n3)s1)CC2 ZINC001573585251 947248475 /nfs/dbraw/zinc/24/84/75/947248475.db2.gz MHPSHNXVYIGNHS-CDHAZOANSA-N 1 0 385.497 1.949 20 30 GDEDRO C=CCC1(C(=O)N2CC[C@H](Nc3cc[nH+]cc3-c3nn[nH]n3)C2)CCOCC1 ZINC001573325402 947356321 /nfs/dbraw/zinc/35/63/21/947356321.db2.gz BFUYENXVMQATEE-AWEZNQCLSA-N 1 0 383.456 1.069 20 30 GDEDRO C=CCCCC(=O)N1C[C@@H](CNc2cc[nH+]cc2-c2nn[nH]n2)[C@H](OCC)C1 ZINC001573333931 947445149 /nfs/dbraw/zinc/44/51/49/947445149.db2.gz IBUFMXQSLMRWHP-RHSMWYFYSA-N 1 0 385.472 1.315 20 30 GDEDRO C=CCCCCC[N@@H+]1CCCO[C@H](CNC(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001573334539 947456764 /nfs/dbraw/zinc/45/67/64/947456764.db2.gz FKGDSWAJYYDGFL-MRXNPFEDSA-N 1 0 387.488 1.762 20 30 GDEDRO C=CCCOCC(=O)N(C)[C@@H]1CC[N@H+](Cc2cc(F)ccc2-c2nn[nH]n2)C1 ZINC001573335889 947491822 /nfs/dbraw/zinc/49/18/22/947491822.db2.gz FUIFBIHHNQMAKX-MRXNPFEDSA-N 1 0 388.447 1.631 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H](C)CC[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001573350883 947605324 /nfs/dbraw/zinc/60/53/24/947605324.db2.gz KJWRJSWUBFVSRN-QEORTHHSSA-N 1 0 388.447 1.581 20 30 GDEDRO C[C@@H](CNC(=O)c1c[nH]c(C#N)c1)[N@H+](C)Cc1ccc(-c2nn[nH]n2)c(F)c1 ZINC001574983794 950243586 /nfs/dbraw/zinc/24/35/86/950243586.db2.gz RYLXWEXXRZUNBH-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H](CN(C)C(=O)c1ccc(C#N)[nH]1)[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001574754118 950564330 /nfs/dbraw/zinc/56/43/30/950564330.db2.gz YCKJQYISVBCTOH-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@H](C[C@H](C)[NH2+]Cc1ccc(C#N)cc1)NC(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001574527871 950908357 /nfs/dbraw/zinc/90/83/57/950908357.db2.gz IEIGDOCKVNXARA-STQMWFEESA-N 1 0 378.440 1.753 20 30 GDEDRO C[C@H](C[C@@H](C)[NH2+]Cc1cccc(-c2nn[nH]n2)c1)NC(=O)c1ccc(C#N)[nH]1 ZINC001574529315 950945796 /nfs/dbraw/zinc/94/57/96/950945796.db2.gz QERCFHJLFLTQOL-CHWSQXEVSA-N 1 0 378.440 1.753 20 30 GDEDRO C[C@@H](C[NH2+]Cc1ccc(-c2nn[nH]n2)c(F)c1)N(C)C(=O)c1ccc(C#N)[nH]1 ZINC001575091648 951779866 /nfs/dbraw/zinc/77/98/66/951779866.db2.gz TYCYKYQXUWZBDG-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H]1[C@H]([NH2+]Cc2ccccc2C#N)CCN1C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001571121050 952515124 /nfs/dbraw/zinc/51/51/24/952515124.db2.gz VOKBJHWEZMPLRI-BLLLJJGKSA-N 1 0 376.424 1.459 20 30 GDEDRO N#Cc1cccc(C[NH2+][C@@H]2CCCN(C(=O)c3ccc(-c4nn[nH]n4)[nH]3)C2)c1 ZINC001571121343 952519471 /nfs/dbraw/zinc/51/94/71/952519471.db2.gz YYQILNFFCZMUMG-OAHLLOKOSA-N 1 0 376.424 1.461 20 30 GDEDRO C[C@@H]1C[C@H]([NH2+]Cc2ccc(C#N)s2)CN1C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001571210386 953072179 /nfs/dbraw/zinc/07/21/79/953072179.db2.gz QEMOPEMWZIPNQF-PWSUYJOCSA-N 1 0 382.453 1.521 20 30 GDEDRO C[C@H](NC(=[NH2+])NC[C@@H](O)CN1CCOCC1)c1ccc(Cl)cc1Cl ZINC000264054128 531166440 /nfs/dbraw/zinc/16/64/40/531166440.db2.gz AAXDRHZRIUAXAI-WCQYABFASA-N 1 0 375.300 1.652 20 30 GDEDRO C=CCN(Cc1cccs1)C(=O)[C@@H](C)N1CCC(S(=O)(=O)NC)CC1 ZINC000264698596 531197696 /nfs/dbraw/zinc/19/76/96/531197696.db2.gz GZVITVCSUGEABP-CQSZACIVSA-N 1 0 385.555 1.665 20 30 GDEDRO C=CCN(Cc1cccs1)C(=O)[C@H](C)N1CCC(S(=O)(=O)NC)CC1 ZINC000264698592 531197707 /nfs/dbraw/zinc/19/77/07/531197707.db2.gz GZVITVCSUGEABP-AWEZNQCLSA-N 1 0 385.555 1.665 20 30 GDEDRO CC(C)NS(=O)(=O)NCCNC(=[NH2+])Nc1ccccc1OC(F)(F)F ZINC000277439314 531282909 /nfs/dbraw/zinc/28/29/09/531282909.db2.gz QNATTXSMFRYTHE-UHFFFAOYSA-N 1 0 383.396 1.144 20 30 GDEDRO C[NH+](C)CC(=O)N1CCN(C(=O)c2cccc(C#N)c2Br)CC1 ZINC000448684742 531457578 /nfs/dbraw/zinc/45/75/78/531457578.db2.gz PAGVTJKBRBKLSW-UHFFFAOYSA-N 1 0 379.258 1.167 20 30 GDEDRO N#Cc1ccc(OCC(=O)NC[C@@H](O)C[NH+]2CCCCC2)cc1Br ZINC000450232732 531490399 /nfs/dbraw/zinc/49/03/99/531490399.db2.gz MQUOQKLSMKVNDW-CQSZACIVSA-N 1 0 396.285 1.663 20 30 GDEDRO C[C@H](CNC(=O)c1ccc(Br)cc1C#N)C[NH+]1CCN(C)CC1 ZINC000294936101 531507698 /nfs/dbraw/zinc/50/76/98/531507698.db2.gz LZPZEURKBPPDEN-CYBMUJFWSA-N 1 0 379.302 1.934 20 30 GDEDRO CN(C)C[C@](C)(C#N)NC(=O)CCNC(=O)Nc1ccc(Br)cc1 ZINC000563539039 531850064 /nfs/dbraw/zinc/85/00/64/531850064.db2.gz LTYLUNPTHVSTAS-INIZCTEOSA-N 1 0 396.289 1.921 20 30 GDEDRO C[NH2+]CCOCCN(C)S(=O)(=O)c1cccc(Br)c1C#N ZINC000599104476 532005952 /nfs/dbraw/zinc/00/59/52/532005952.db2.gz BNEGLDRDOTYAQM-UHFFFAOYSA-N 1 0 376.276 1.177 20 30 GDEDRO CCN(CC)S(=O)(=O)c1ccc(CC[NH2+]C[C@H](O)CC2(C#N)CC2)s1 ZINC000600720876 532051404 /nfs/dbraw/zinc/05/14/04/532051404.db2.gz IVIYEEHOQINFJI-CQSZACIVSA-N 1 0 385.555 1.965 20 30 GDEDRO CCS(=O)(=O)c1ccc(C[NH2+]C[C@H](O)COc2ccccc2C#N)s1 ZINC000600737980 532052473 /nfs/dbraw/zinc/05/24/73/532052473.db2.gz YJCXUFPNYJYYAF-AWEZNQCLSA-N 1 0 380.491 1.943 20 30 GDEDRO N#Cc1cccc(NC(=O)C(=O)N2CC[N@@H+]3CCC[C@H]3C2)c1Br ZINC000332556849 532195064 /nfs/dbraw/zinc/19/50/64/532195064.db2.gz NOBCSPGHJXNSGV-LBPRGKRZSA-N 1 0 377.242 1.566 20 30 GDEDRO C[C@@H](CC(=O)Nc1cccc(Br)c1)[NH2+]CCn1cnc(C#N)n1 ZINC000287671063 532232666 /nfs/dbraw/zinc/23/26/66/532232666.db2.gz VUGVSSUZOPGNLF-NSHDSACASA-N 1 0 377.246 1.919 20 30 GDEDRO N#Cc1ccccc1N1CC[NH+](CCOc2ccccc2-c2nn[nH]n2)CC1 ZINC000737727401 598251861 /nfs/dbraw/zinc/25/18/61/598251861.db2.gz KOIJNSPPBAPNOR-UHFFFAOYSA-N 1 0 375.436 1.939 20 30 GDEDRO C#CCC[NH+]1CCN(c2cc(-c3nn[nH]n3)c3cc([N+](=O)[O-])ccc3n2)CC1 ZINC000823844792 608377113 /nfs/dbraw/zinc/37/71/13/608377113.db2.gz IUEXSNQMIAKBPK-UHFFFAOYSA-N 1 0 378.396 1.468 20 30 GDEDRO N#Cc1ccc(OC[C@H](O)C[NH2+]C2(c3cccc(-c4nn[nH]n4)c3)CC2)cc1 ZINC000826386207 608532837 /nfs/dbraw/zinc/53/28/37/608532837.db2.gz UGLALCCBFPUWCA-QGZVFWFLSA-N 1 0 376.420 1.757 20 30 GDEDRO CN(CCC#N)C[C@@H](O)C[NH2+][C@H]1CCN(c2cccc(Br)c2)C1 ZINC000567262513 650896500 /nfs/dbraw/zinc/89/65/00/650896500.db2.gz SAINQYDASTUIIA-RDJZCZTQSA-N 1 0 381.318 1.824 20 30 GDEDRO [NH2+]=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCSCC1 ZINC000104183073 644605531 /nfs/dbraw/zinc/60/55/31/644605531.db2.gz RCTYUYMCZPUTGQ-UHFFFAOYSA-N 1 0 382.555 1.451 20 30 GDEDRO C#CCOc1ccc(Br)cc1C[NH2+]CCOCCS(C)(=O)=O ZINC000174512304 644900278 /nfs/dbraw/zinc/90/02/78/644900278.db2.gz PKLWHDQFXGRUMB-UHFFFAOYSA-N 1 0 390.299 1.612 20 30 GDEDRO CCS[C@@H]1CCC[C@H](NC(NCC2CCN(S(C)(=O)=O)CC2)=[NH+]C)C1 ZINC000261719265 645116055 /nfs/dbraw/zinc/11/60/55/645116055.db2.gz WJFCHQOTSREWDO-JKSUJKDBSA-N 1 0 390.619 1.887 20 30 GDEDRO C[NH+]=C(NCCN(C)S(=O)(=O)c1cccs1)N1CC[C@@]2(CCOC2)C1 ZINC000261977821 645119876 /nfs/dbraw/zinc/11/98/76/645119876.db2.gz OBWRNLYKAJNYQK-MRXNPFEDSA-N 1 0 386.543 1.056 20 30 GDEDRO CCS(=O)(=O)NCCCNC(=[NH2+])N1CCN(c2ccc(Cl)cc2)CC1 ZINC000303979945 645239469 /nfs/dbraw/zinc/23/94/69/645239469.db2.gz NQPDWZYMXWVZKB-UHFFFAOYSA-N 1 0 387.937 1.106 20 30 GDEDRO C[NH+]1CCN(CCNC(=O)c2cc3c(cc2Br)NC(=O)CO3)CC1 ZINC000329325949 645306848 /nfs/dbraw/zinc/30/68/48/645306848.db2.gz WJVMTUOAKVTECG-UHFFFAOYSA-N 1 0 397.273 1.982 20 30 GDEDRO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)c2sccc2S(=O)(=O)N(C)C)C1 ZINC000330710335 645400416 /nfs/dbraw/zinc/40/04/16/645400416.db2.gz OZCSMRZYMJYDFD-ZDUSSCGKSA-N 1 0 389.543 1.660 20 30 GDEDRO N#Cc1cc(CS(=O)(=O)NCC2CC[NH+](C3CCOCC3)CC2)cs1 ZINC000917156886 660207156 /nfs/dbraw/zinc/20/71/56/660207156.db2.gz CVESLDJUNVTDQY-UHFFFAOYSA-N 1 0 383.539 1.930 20 30 GDEDRO COc1cc(C#N)ccc1S(=O)(=O)N1C[C@@H](SC)[C@@H]([NH+]2CCCC2)C1 ZINC000445709645 647271863 /nfs/dbraw/zinc/27/18/63/647271863.db2.gz NEOWQLBJMWSVLN-GOEBONIOSA-N 1 0 381.523 1.767 20 30 GDEDRO CC[NH+]1CCN(CC(C)(C)NS(=O)(=O)c2ccc(Cl)c(C#N)c2)CC1 ZINC000452057044 647307408 /nfs/dbraw/zinc/30/74/08/647307408.db2.gz KRWPZRRJVGDRLI-UHFFFAOYSA-N 1 0 384.933 1.906 20 30 GDEDRO Cc1cc(Br)cn2cc(C[NH2+]C[C@@H](O)CN(C)CCC#N)nc12 ZINC000515376578 648493131 /nfs/dbraw/zinc/49/31/31/648493131.db2.gz STPRMRKQVFXKIG-OAHLLOKOSA-N 1 0 380.290 1.701 20 30 GDEDRO COc1cc(Br)c(C[NH2+]C[C@H](O)CN(C)CCC#N)cc1OC ZINC000516276885 648519977 /nfs/dbraw/zinc/51/99/77/648519977.db2.gz PDXUKLZCBNNBKK-ZDUSSCGKSA-N 1 0 386.290 1.762 20 30 GDEDRO N#Cc1cc(Br)cc(S(=O)(=O)N[C@H]2C[NH2+]CCC2(F)F)c1 ZINC000580073428 651893630 /nfs/dbraw/zinc/89/36/30/651893630.db2.gz IVHKECOFFQDHET-NSHDSACASA-N 1 0 380.214 1.596 20 30 GDEDRO N#Cc1ccc(N2CCC[C@H](C(=O)N3CC[NH2+]CC3)C2)c(Br)c1 ZINC000583312436 652034118 /nfs/dbraw/zinc/03/41/18/652034118.db2.gz CHXRFNVANYHTQN-AWEZNQCLSA-N 1 0 377.286 1.969 20 30 GDEDRO C[C@@H]1C[N@H+](CCO)[C@@H](C)CN1C(=O)Cc1ccc(Br)cc1C#N ZINC000593743771 652246244 /nfs/dbraw/zinc/24/62/44/652246244.db2.gz DTKAKPRJGLYIHK-QWHCGFSZSA-N 1 0 380.286 1.777 20 30 GDEDRO N#Cc1ccc(OCC(=O)N[C@@H](CO)C[NH+]2CCCC2)cc1Br ZINC000603052820 652673673 /nfs/dbraw/zinc/67/36/73/652673673.db2.gz MZBJKXGGSCPMEI-CYBMUJFWSA-N 1 0 382.258 1.272 20 30 GDEDRO CC[NH+](CC)CCN1c2ccc(Br)cc2C(=NOCC(N)=O)C1=O ZINC000771575205 654540765 /nfs/dbraw/zinc/54/07/65/654540765.db2.gz GGUPDXPTUHZQAS-UHFFFAOYSA-N 1 0 397.273 1.344 20 30 GDEDRO C#CCN1CCN(C(=O)C[N@H+](C)CCc2ccc(Br)cc2)CC1 ZINC000748817349 654814504 /nfs/dbraw/zinc/81/45/04/654814504.db2.gz NRUAEZCQRCJUJO-UHFFFAOYSA-N 1 0 378.314 1.701 20 30 GDEDRO C#CC[NH2+]CC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 ZINC000727238710 654870807 /nfs/dbraw/zinc/87/08/07/654870807.db2.gz QWJOMEVEQSQTPV-UHFFFAOYSA-N 1 0 390.292 1.049 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)N[C@H]1CC[N@@H+](CCCOCC)C[C@H]1C ZINC000806224753 655061464 /nfs/dbraw/zinc/06/14/64/655061464.db2.gz SIPHXAWSGQTUDW-OCCSQVGLSA-N 1 0 390.322 1.264 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@@H]1NC(=O)c1nn(-c2ccc(F)cc2)cc1Br ZINC000834500843 655071003 /nfs/dbraw/zinc/07/10/03/655071003.db2.gz XCLOVKOSHHGWEU-ZANVPECISA-N 1 0 378.205 1.615 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)c1ccc(Cl)c(I)c1 ZINC000834521902 655071674 /nfs/dbraw/zinc/07/16/74/655071674.db2.gz YHNNVQKXTRSTFF-KCJUWKMLSA-N 1 0 375.597 1.786 20 30 GDEDRO C[NH+](C)CCCNC(=S)NN=Cc1cn2ccc(Br)cc2n1 ZINC000811642311 655201416 /nfs/dbraw/zinc/20/14/16/655201416.db2.gz MCZRPNRYIBLUBV-UHFFFAOYSA-N 1 0 383.319 1.847 20 30 GDEDRO C#CCC[NH+]1CCC(NC(=O)c2cc(S(N)(=O)=O)cc(Cl)c2F)CC1 ZINC000764325485 655214776 /nfs/dbraw/zinc/21/47/76/655214776.db2.gz BVULGAIDSOJIAX-UHFFFAOYSA-N 1 0 387.864 1.344 20 30 GDEDRO C#CC[N@@H+](C)CCCNS(=O)(=O)Cc1cc(OC)ccc1Br ZINC000815083063 655286270 /nfs/dbraw/zinc/28/62/70/655286270.db2.gz NVKVEIDZYATCFV-UHFFFAOYSA-N 1 0 389.315 1.832 20 30 GDEDRO C#CCC[NH+]1CCC(NC(=O)c2cnn(C)c2I)CC1 ZINC000815675449 655301618 /nfs/dbraw/zinc/30/16/18/655301618.db2.gz KNVHYTQANJHTOP-UHFFFAOYSA-N 1 0 386.237 1.242 20 30 GDEDRO COc1ccc(NC(=O)N[C@@H]2C[NH2+]C[C@@H]2C#N)c(I)c1 ZINC000841215537 655314682 /nfs/dbraw/zinc/31/46/82/655314682.db2.gz NRNRKQRORGYSFY-QPUJVOFHSA-N 1 0 386.193 1.533 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N(C)[C@@H]2CC[N@@H+](C)C[C@H]2C)s1 ZINC000820231775 655405491 /nfs/dbraw/zinc/40/54/91/655405491.db2.gz HVVKKXKBCGPZRW-UKRRQHHQSA-N 1 0 385.555 1.554 20 30 GDEDRO N#Cc1cc(Br)ccc1CC(=O)NC[C@H]1C[N@@H+]2CCC[C@@H]2CO1 ZINC000845344382 655427012 /nfs/dbraw/zinc/42/70/12/655427012.db2.gz VXJIKNQAFBISIA-CVEARBPZSA-N 1 0 378.270 1.843 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)NCC[C@@H]2CCC[N@@H+](C)C2)s1 ZINC000823533353 655464559 /nfs/dbraw/zinc/46/45/59/655464559.db2.gz LWKNZTPJLNNVHO-AWEZNQCLSA-N 1 0 385.555 1.603 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)N(C)c2ncc(I)cn2)CC1 ZINC000847111750 655465578 /nfs/dbraw/zinc/46/55/78/655465578.db2.gz HXFPYYWVVKCGIZ-UHFFFAOYSA-N 1 0 384.221 1.389 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@@H]2C[C@@H]([NH+](C)C)C2(C)C)s1 ZINC000824095706 655471577 /nfs/dbraw/zinc/47/15/77/655471577.db2.gz VCYBQKFIPCTKQB-ZIAGYGMSSA-N 1 0 385.555 1.600 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)c1cnn(Cc2ccccc2)c1Br ZINC000827972028 655518045 /nfs/dbraw/zinc/51/80/45/655518045.db2.gz PEADQQJCVKHBHX-UHFFFAOYSA-N 1 0 375.270 1.989 20 30 GDEDRO COC(=O)[C@@H](NC(=O)C#CC1CC[NH2+]CC1)c1ccc(Br)cc1 ZINC000852825647 655623712 /nfs/dbraw/zinc/62/37/12/655623712.db2.gz MQJIRIYQLSIWNC-INIZCTEOSA-N 1 0 379.254 1.782 20 30 GDEDRO COC(=O)CS(=O)(=O)Cc1ccc(C[NH2+]Cc2csc(C#N)c2)cc1 ZINC000921837180 656417925 /nfs/dbraw/zinc/41/79/25/656417925.db2.gz BENVCUVVFAVPKO-UHFFFAOYSA-N 1 0 378.475 1.997 20 30 GDEDRO C#CCN(C1CC[NH+](C)CC1)S(=O)(=O)c1sc(C(=O)OC)cc1OC ZINC000922022797 656442845 /nfs/dbraw/zinc/44/28/45/656442845.db2.gz AWZVXZCTUWBNGG-UHFFFAOYSA-N 1 0 386.495 1.261 20 30 GDEDRO C[N@@H+]1CCC[C@@H]2[C@H]1CCN2C(=O)C(=O)Nc1ccc(Br)c(C#N)c1 ZINC000874366735 656465491 /nfs/dbraw/zinc/46/54/91/656465491.db2.gz IQQGETKTTIMQAM-HUUCEWRRSA-N 1 0 391.269 1.954 20 30 GDEDRO C[N@@H+]1CCC[C@@H]2[C@H]1CCN2C(=O)C(=O)Nc1cccc(C#N)c1Br ZINC000874368049 656465795 /nfs/dbraw/zinc/46/57/95/656465795.db2.gz MTTRLACMEMFDAC-ZIAGYGMSSA-N 1 0 391.269 1.954 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)NC[C@H]2CCCC[N@H+]2CC)s1 ZINC000874455591 656470985 /nfs/dbraw/zinc/47/09/85/656470985.db2.gz LWFNRERFNLJTPC-CQSZACIVSA-N 1 0 385.555 1.746 20 30 GDEDRO C=C(Cl)C[C@H]([NH3+])C(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1 ZINC000876551600 656612442 /nfs/dbraw/zinc/61/24/42/656612442.db2.gz UHKQPFNUNSHJRU-HNNXBMFYSA-N 1 0 385.917 1.606 20 30 GDEDRO C=C(Cl)C[C@H]([NH3+])C(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 ZINC000876554611 656613511 /nfs/dbraw/zinc/61/35/11/656613511.db2.gz PQMSCCIOKQOIKD-ZDUSSCGKSA-N 1 0 393.843 1.268 20 30 GDEDRO C=C(Cl)C[C@@H]([NH3+])C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000876568155 656614707 /nfs/dbraw/zinc/61/47/07/656614707.db2.gz DUKHOWILMDODPX-OAHLLOKOSA-N 1 0 389.880 1.519 20 30 GDEDRO C=C(Cl)C[C@H]([NH3+])C(=O)N1CCN([C@H](C(N)=O)c2ccc(Cl)cc2)CC1 ZINC000876875304 656636493 /nfs/dbraw/zinc/63/64/93/656636493.db2.gz RJKHQCAEVZJBCM-GJZGRUSLSA-N 1 0 385.295 1.481 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)Cc2csc(S[C@H](CC)C(N)=O)n2)CC1 ZINC000878750332 656746200 /nfs/dbraw/zinc/74/62/00/656746200.db2.gz AVJANGXRKDSXFI-CQSZACIVSA-N 1 0 382.555 1.808 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)CNC(=O)c2ccc(Br)cc2)CC1 ZINC000928660846 656920985 /nfs/dbraw/zinc/92/09/85/656920985.db2.gz IXGOMBOFPMFKDM-UHFFFAOYSA-N 1 0 378.270 1.393 20 30 GDEDRO C[N@@H+]1CCC[C@H]1C(=O)N1CCN(c2ncc(C#N)cc2Br)CC1 ZINC000882102732 657043104 /nfs/dbraw/zinc/04/31/04/657043104.db2.gz QXTKEHWKTCXPEZ-AWEZNQCLSA-N 1 0 378.274 1.459 20 30 GDEDRO C[NH+]1CCC(C#N)(NC(=O)C[C@H]2c3cccc(Br)c3NC2=O)CC1 ZINC000932178155 657156100 /nfs/dbraw/zinc/15/61/00/657156100.db2.gz IZEDBPMZVMSXLU-LBPRGKRZSA-N 1 0 391.269 1.979 20 30 GDEDRO N#Cc1ccc(Br)c(C[NH+]2CCC3(CC2)C[C@H](O)CNC3=O)c1 ZINC000932834570 657227086 /nfs/dbraw/zinc/22/70/86/657227086.db2.gz FGEKMKSBFLQIIE-AWEZNQCLSA-N 1 0 378.270 1.784 20 30 GDEDRO COC1CC[NH+](CCNC(=O)Nc2ccc(Br)c(C#N)n2)CC1 ZINC000883094800 657270076 /nfs/dbraw/zinc/27/00/76/657270076.db2.gz LYNLIHLUBSWCBQ-UHFFFAOYSA-N 1 0 382.262 1.948 20 30 GDEDRO C[NH+](C)CCCN(CCC#N)C(=O)c1cc2ncc(Br)cn2n1 ZINC000900378163 659102926 /nfs/dbraw/zinc/10/29/26/659102926.db2.gz LVFNACRCPODMKN-UHFFFAOYSA-N 1 0 379.262 1.799 20 30 GDEDRO C=CCN(Cc1ccc(Cl)s1)C(=O)C[C@@H]1CS(=O)(=O)[C@H]2C[NH2+]C[C@H]21 ZINC000912068570 660026452 /nfs/dbraw/zinc/02/64/52/660026452.db2.gz SLVVQBQEZGPMGJ-XBFCOCLRSA-N 1 0 388.942 1.939 20 30 GDEDRO CCOC(=O)c1cc(C)nc(N2CCC3(CCC[N@@H+]3CC(=O)NC)CC2)c1C#N ZINC001164684429 719709185 /nfs/dbraw/zinc/70/91/85/719709185.db2.gz PPESHJQEWUAUDK-UHFFFAOYSA-N 1 0 399.495 1.619 20 30 GDEDRO Cc1cnc(N2CCc3c(nnn3C)[C@H]2COCC[NH+]2CCCC2)c(C#N)c1 ZINC001164714105 720170177 /nfs/dbraw/zinc/17/01/77/720170177.db2.gz ORCPMYMYGKPDCU-GOSISDBHSA-N 1 0 381.484 1.606 20 30 GDEDRO Cn1nnc2c1CCN(c1ncc(C#N)cc1C#N)[C@@H]2COCC[NH+]1CCCC1 ZINC001164715886 720174323 /nfs/dbraw/zinc/17/43/23/720174323.db2.gz CWWNYQNWZGVAKJ-GOSISDBHSA-N 1 0 392.467 1.170 20 30 GDEDRO COc1ccnc(N2CC[C@@H]3[C@@H]2CCC(=O)N3CC2CC[NH+](C)CC2)c1C#N ZINC001164822109 720310845 /nfs/dbraw/zinc/31/08/45/720310845.db2.gz MVGILEDYCNYSNB-ZWKOTPCHSA-N 1 0 383.496 1.873 20 30 GDEDRO N#Cc1cnc(N2CC[C@@H]3[C@@H](C[C@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)c(C#N)c1 ZINC001164744990 720820157 /nfs/dbraw/zinc/82/01/57/720820157.db2.gz VTVAREWTGHTBGP-XUVXKRRUSA-N 1 0 388.479 1.796 20 30 GDEDRO COCC[N@@H+]1CCO[C@H]2CN(c3nc(SC)nc(Cl)c3C#N)CC[C@H]2C1 ZINC001164851647 720831778 /nfs/dbraw/zinc/83/17/78/720831778.db2.gz XYTSDRKQMQDTIU-JSGCOSHPSA-N 1 0 397.932 1.897 20 30 GDEDRO C[NH+](C)CCNC(=O)c1noc2c1CN(c1nc(Cl)c(C#N)cc1C#N)CC2 ZINC001164752348 720954706 /nfs/dbraw/zinc/95/47/06/720954706.db2.gz WRFNKFTZGGSDGA-UHFFFAOYSA-N 1 0 399.842 1.320 20 30 GDEDRO C[NH+](C)CCNC(=O)c1noc2c1CN(c1ccc3c(C#N)c[nH]c3n1)CC2 ZINC001164751652 720957207 /nfs/dbraw/zinc/95/72/07/720957207.db2.gz RPKWDDMDBQQZGP-UHFFFAOYSA-N 1 0 379.424 1.277 20 30 GDEDRO Cc1nc(N2CCc3onc(C(=O)NCC[NH+](C)C)c3C2)c(Cl)cc1C#N ZINC001164754712 720968580 /nfs/dbraw/zinc/96/85/80/720968580.db2.gz USNMUIMKUIHIRW-UHFFFAOYSA-N 1 0 388.859 1.757 20 30 GDEDRO COc1cc(N2CC[C@@]3(C2)CCC[C@H](C[NH+]2CCN(C)CC2)O3)ncc1C#N ZINC001164894675 721381660 /nfs/dbraw/zinc/38/16/60/721381660.db2.gz ZXKYFCWKLSOHJL-WIYYLYMNSA-N 1 0 385.512 1.727 20 30 GDEDRO CN1CC[NH+](C[C@@H]2CCC[C@]3(CCN(c4ncc5c(C#N)c[nH]c5n4)C3)O2)CC1 ZINC001164896131 721427218 /nfs/dbraw/zinc/42/72/18/721427218.db2.gz QPCSAWLTKQTTFQ-LAUBAEHRSA-N 1 0 395.511 1.595 20 30 GDEDRO N#Cc1ncc(N2CC[C@@H]3C[N@H+](Cc4cccnc4)CCO[C@@H]3C2)nc1C#N ZINC001164972663 722145688 /nfs/dbraw/zinc/14/56/88/722145688.db2.gz AGFBUOLRHPAWHV-VQIMIIECSA-N 1 0 375.436 1.342 20 30 GDEDRO Cc1nc(Cl)nc(N2CCCn3cnc(COCC[NH+](C)C)c3C2)c1C#N ZINC001165001644 722253786 /nfs/dbraw/zinc/25/37/86/722253786.db2.gz DZCBKWUKQRKXES-UHFFFAOYSA-N 1 0 389.891 1.995 20 30 GDEDRO N#Cc1cc(C(=O)N2C[C@H]3CC[N@H+](Cc4ccc(-c5nn[nH]n5)cc4)C[C@H]32)c[nH]1 ZINC001571288567 945990911 /nfs/dbraw/zinc/99/09/11/945990911.db2.gz QPMSGKZDCFWWNQ-CRAIPNDOSA-N 1 0 388.435 1.413 20 30 GDEDRO CC(C)[NH+]1CCN(c2cccc(Nc3cnc(-c4nn[nH]n4)c(C#N)n3)c2)CC1 ZINC001571297920 946201384 /nfs/dbraw/zinc/20/13/84/946201384.db2.gz DINGPZNWKAEMGH-UHFFFAOYSA-N 1 0 390.455 1.802 20 30 GDEDRO C#CCO[C@@H](C)C(=O)N[C@](C)(C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1)C1CC1 ZINC001573285236 946773219 /nfs/dbraw/zinc/77/32/19/946773219.db2.gz FUNHQDGWGKHSQR-VBKZILBWSA-N 1 0 382.468 1.280 20 30 GDEDRO C#CCO[C@H](C)C(=O)N(C)C1CC[NH+](Cc2ccc(-c3nn[nH]n3)s2)CC1 ZINC001573285664 946784736 /nfs/dbraw/zinc/78/47/36/946784736.db2.gz KTJPATNLFNCUGU-CYBMUJFWSA-N 1 0 388.497 1.389 20 30 GDEDRO C#CCO[C@@H](C)C(=O)NC[C@H]1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573286848 946821075 /nfs/dbraw/zinc/82/10/75/946821075.db2.gz JBYDAMBTYPUQPS-UONOGXRCSA-N 1 0 388.497 1.295 20 30 GDEDRO C#Cc1cncc(C(=O)N2C[C@H]([NH2+]Cc3ccc(-c4nn[nH]n4)cc3)C[C@H]2C)c1 ZINC001573290988 946913555 /nfs/dbraw/zinc/91/35/55/946913555.db2.gz UMFZZSHRQZPCSB-AUUYWEPGSA-N 1 0 387.447 1.636 20 30 GDEDRO C#Cc1cncc(C(=O)N2CC[C@H](N(C)c3cc(C)[nH+]cc3-c3nn[nH]n3)C2)c1 ZINC001573291860 946925041 /nfs/dbraw/zinc/92/50/41/946925041.db2.gz KUYSSEHNMJZKMT-INIZCTEOSA-N 1 0 388.435 1.297 20 30 GDEDRO C#Cc1cncc(C(=O)N[C@H](C)[C@H](C)[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)c1 ZINC001573292081 946929447 /nfs/dbraw/zinc/92/94/47/946929447.db2.gz OIXQHXXEFWCGKX-UONOGXRCSA-N 1 0 375.436 1.540 20 30 GDEDRO C=C(Br)C[NH2+][C@@H]1CCCN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001573292911 946941968 /nfs/dbraw/zinc/94/19/68/946941968.db2.gz GUNFZAGLWDHJJI-LLVKDONJSA-N 1 0 380.250 1.298 20 30 GDEDRO C=C(Cl)C[N@@H+]1C[C@H]2[C@@H](C1)[C@@H]1CC[C@H]2CN1C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001573295477 947019040 /nfs/dbraw/zinc/01/90/40/947019040.db2.gz QFLLKDQIPANJOM-DCDXPUDHSA-N 1 0 387.875 1.730 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC[C@H](C[N@H+](C)Cc2cc(-c3nn[nH]n3)ccc2F)C1 ZINC001573566367 947023953 /nfs/dbraw/zinc/02/39/53/947023953.db2.gz BNHAIDCLVOWBHK-UONOGXRCSA-N 1 0 385.447 1.836 20 30 GDEDRO C=C(Cl)C[NH2+][C@@H]1CCC[C@@H]2CN(C(=O)c3cc(-c4nn[nH]n4)c[nH]3)C[C@H]21 ZINC001573295901 947030041 /nfs/dbraw/zinc/03/00/41/947030041.db2.gz WGSONNGXJRAGDS-MRVWCRGKSA-N 1 0 375.864 1.778 20 30 GDEDRO C=C(Cl)C[N@@H+]1CC[C@H]2[C@H](CCCN2C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001573295934 947030726 /nfs/dbraw/zinc/03/07/26/947030726.db2.gz XTJVKPWUFFPLEQ-DOMZBBRYSA-N 1 0 375.864 1.874 20 30 GDEDRO C[C@@H](C#N)C(=O)N[C@H](C[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1)C1CCCC1 ZINC001573571767 947102049 /nfs/dbraw/zinc/10/20/49/947102049.db2.gz AQFFEPVVVDBNTJ-YVEFUNNKSA-N 1 0 385.447 1.930 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@H]1CC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2F)CC1(C)C ZINC001573572772 947114352 /nfs/dbraw/zinc/11/43/52/947114352.db2.gz KBGPKBDWGPHIFM-WBMJQRKESA-N 1 0 385.447 1.882 20 30 GDEDRO C[C@@H](C#N)C(=O)N[C@H](C[NH2+]Cc1ccc(-c2nn[nH]n2)c(F)c1)C1CCCC1 ZINC001573574381 947128493 /nfs/dbraw/zinc/12/84/93/947128493.db2.gz RNKYRWYHQKNJLI-YVEFUNNKSA-N 1 0 385.447 1.930 20 30 GDEDRO C[C@@H](C#N)C(=O)NC1CC2(C1)CC([NH2+]Cc1ccc(-c3nn[nH]n3)cc1F)C2 ZINC001573575334 947136745 /nfs/dbraw/zinc/13/67/45/947136745.db2.gz XHNZWHKJVUTDJZ-HRDYBXDKSA-N 1 0 383.431 1.682 20 30 GDEDRO C[C@H](C#N)C(=O)NC1(C2CC[NH+](Cc3ccc(-c4nn[nH]n4)cc3)CC2)CC1 ZINC001573575727 947143026 /nfs/dbraw/zinc/14/30/26/947143026.db2.gz ZMZPPCISUZPNIA-CQSZACIVSA-N 1 0 379.468 1.887 20 30 GDEDRO C[C@@H](C#N)C(=O)NC[C@@H]([NH2+]Cc1cccc(-c2nn[nH]n2)c1)c1ccccc1 ZINC001573576232 947150162 /nfs/dbraw/zinc/15/01/62/947150162.db2.gz FOQTZOMDELJKAK-KBXCAEBGSA-N 1 0 375.436 1.973 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N(C)C1CC[NH+](Cc2ccc(-c3nn[nH]n3)s2)CC1 ZINC001573309518 947202181 /nfs/dbraw/zinc/20/21/81/947202181.db2.gz JTMXJKSKTWOEHS-SFHVURJKSA-N 1 0 390.513 1.678 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N1CCC[C@H](CCNc2cc[nH+]cc2-c2nn[nH]n2)C1 ZINC001573310113 947218632 /nfs/dbraw/zinc/21/86/32/947218632.db2.gz UGZUQIQKMXZGQS-AUUYWEPGSA-N 1 0 385.472 1.051 20 30 GDEDRO C[C@@H](C#N)C(=O)NCc1ccc(CCNc2cc[nH+]cc2-c2nn[nH]n2)cc1 ZINC001573585536 947260594 /nfs/dbraw/zinc/26/05/94/947260594.db2.gz RSBSLIGVPPUTTI-ZDUSSCGKSA-N 1 0 376.424 1.114 20 30 GDEDRO C=C[C@@H](CC)CC(=O)N1CCO[C@@H](C[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001573316142 947269477 /nfs/dbraw/zinc/26/94/77/947269477.db2.gz SAYUXNIAIRRDKT-YJBOKZPZSA-N 1 0 384.484 1.786 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)N1CC[C@H](C[N@@H+](C)Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001573350559 947599630 /nfs/dbraw/zinc/59/96/30/947599630.db2.gz GLMYLMHDSIISHT-QRQLOZEOSA-N 1 0 396.495 1.738 20 30 GDEDRO CC(C)(C)C#CC(=O)N1CC2(C1)CC[N@H+](Cc1ccc(-c3nn[nH]n3)cc1)C2 ZINC001573788571 949199810 /nfs/dbraw/zinc/19/98/10/949199810.db2.gz NCZGZAGCTPZHKA-UHFFFAOYSA-N 1 0 378.480 1.951 20 30 GDEDRO C[C@@H]1[C@@H](NC(=O)c2cc(-c3nn[nH]n3)c[nH]2)CCC[N@@H+]1Cc1cccc(C#N)c1 ZINC001575890697 949962309 /nfs/dbraw/zinc/96/23/09/949962309.db2.gz YVCHTSJULZZWIZ-DYVFJYSZSA-N 1 0 390.451 1.849 20 30 GDEDRO C[C@H]1[C@@H](NC(=O)c2cc(-c3nn[nH]n3)c[nH]2)CCC[N@@H+]1Cc1cccc(C#N)c1 ZINC001575890699 949966195 /nfs/dbraw/zinc/96/61/95/949966195.db2.gz YVCHTSJULZZWIZ-GUYCJALGSA-N 1 0 390.451 1.849 20 30 GDEDRO C[C@H]1CCCN(C(=O)c2ccc(C#N)[nH]2)[C@@H]1CNc1cc[nH+]cc1-c1nn[nH]n1 ZINC001576182716 950059741 /nfs/dbraw/zinc/05/97/41/950059741.db2.gz OZVOKQUPTBGXSF-YVEFUNNKSA-N 1 0 391.439 1.236 20 30 GDEDRO C[C@@H](CNC(=O)c1cc(-c2nn[nH]n2)c[nH]1)[NH2+]Cc1ccc(OCC#N)cc1 ZINC001574997926 950555296 /nfs/dbraw/zinc/55/52/96/950555296.db2.gz ZHANJOIMLYWHON-LBPRGKRZSA-N 1 0 380.412 1.005 20 30 GDEDRO C[C@@H](C[NH2+]Cc1ccc(-c2nn[nH]n2)c(F)c1)N(C)C(=O)c1cc(C#N)c[nH]1 ZINC001575091972 951786922 /nfs/dbraw/zinc/78/69/22/951786922.db2.gz WWBYTSSKBKGAAM-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H](CNC(=O)c1ccc(C#N)[nH]1)C[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001575104238 951884397 /nfs/dbraw/zinc/88/43/97/951884397.db2.gz YLGVCYQZTLILAT-NSHDSACASA-N 1 0 382.403 1.361 20 30 GDEDRO C[C@H](C[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1)N(C)C(=O)c1c[nH]c(C#N)c1 ZINC001575106230 951902639 /nfs/dbraw/zinc/90/26/39/951902639.db2.gz RGWVPLAZDVHHTE-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[N@H+](Cc1ccccc1-c1nn[nH]n1)[C@@H]1CCN(C(=O)c2c[nH]c(C#N)c2)C1 ZINC001571119888 952496805 /nfs/dbraw/zinc/49/68/05/952496805.db2.gz HEHKHGSBTRBPJI-MRXNPFEDSA-N 1 0 376.424 1.413 20 30 GDEDRO N#Cc1ccc(C(=O)N[C@@H]2CCC[N@H+](Cc3ccccc3-c3nn[nH]n3)C2)[nH]1 ZINC001571120718 952507620 /nfs/dbraw/zinc/50/76/20/952507620.db2.gz PYONIUIXYKWVGN-OAHLLOKOSA-N 1 0 376.424 1.461 20 30 GDEDRO COc1ccc(-c2nn[nH]n2)cc1C[N@H+](C)C[C@@H]1CCN(C(=O)[C@H](C)C#N)C1 ZINC001571232627 953188427 /nfs/dbraw/zinc/18/84/27/953188427.db2.gz INKBONINPWNKOP-KGLIPLIRSA-N 1 0 383.456 1.315 20 30 GDEDRO CC[NH+]=C(NC[C@@H]1CN(C)CCO1)N(C)Cc1cc(Br)cn1C ZINC000159467195 530544024 /nfs/dbraw/zinc/54/40/24/530544024.db2.gz XPKWXOVQDZSFAW-OAHLLOKOSA-N 1 0 386.338 1.516 20 30 GDEDRO CC[NH+]=C(NC[C@H]1CN(C)CCO1)N(C)Cc1cc(Br)cn1C ZINC000159467341 530544148 /nfs/dbraw/zinc/54/41/48/530544148.db2.gz XPKWXOVQDZSFAW-HNNXBMFYSA-N 1 0 386.338 1.516 20 30 GDEDRO C[NH+](C)CCN1C[C@H](C(=O)N[C@H](C#N)c2cccc(Br)c2)CC1=O ZINC000174432140 530647495 /nfs/dbraw/zinc/64/74/95/530647495.db2.gz CTNXCHUEDGZTIG-UKRRQHHQSA-N 1 0 393.285 1.540 20 30 GDEDRO N#Cc1cc(S(=O)(=O)N2CCCC[C@H]2CNC(=O)CC[NH3+])ccc1Cl ZINC000194767936 531010052 /nfs/dbraw/zinc/01/00/52/531010052.db2.gz MWOVOCYFPKHCRW-ZDUSSCGKSA-N 1 0 384.889 1.220 20 30 GDEDRO CS(=O)(=O)N1CCC[C@@H]1CNC(=[NH2+])Nc1ccc(OC(F)(F)F)cc1 ZINC000133923640 531095687 /nfs/dbraw/zinc/09/56/87/531095687.db2.gz YKFPNFHTMVVPTN-LLVKDONJSA-N 1 0 380.392 1.736 20 30 GDEDRO C[NH+]=C(NC[C@H](C)N1CCOCC1)N(C)Cc1cc(Br)cn1C ZINC000261718324 531097332 /nfs/dbraw/zinc/09/73/32/531097332.db2.gz ICTCBDCLERDUDA-ZDUSSCGKSA-N 1 0 386.338 1.516 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)NC[C@@H](N2CC[NH2+]CC2)C(F)(F)F)cc1Cl ZINC000261737440 531097958 /nfs/dbraw/zinc/09/79/58/531097958.db2.gz OUZCCBAZSKTXPC-CYBMUJFWSA-N 1 0 396.822 1.326 20 30 GDEDRO C[NH+]=C(NC[C@H]1CCS(=O)(=O)C1)N(C)Cc1ccc(Br)s1 ZINC000262149193 531109855 /nfs/dbraw/zinc/10/98/55/531109855.db2.gz AJXPCVJDILUPNK-SNVBAGLBSA-N 1 0 394.360 1.953 20 30 GDEDRO C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1cc(Br)cc(OC)c1 ZINC000293214600 531408066 /nfs/dbraw/zinc/40/80/66/531408066.db2.gz BHORUMORCLJGQK-UHFFFAOYSA-N 1 0 382.258 1.468 20 30 GDEDRO COC[C@@H](C)NC(=[NH2+])NCCC(=O)N(C)Cc1ccccc1Br ZINC000267468435 531428386 /nfs/dbraw/zinc/42/83/86/531428386.db2.gz WZNUEQOKRWCBPW-GFCCVEGCSA-N 1 0 385.306 1.737 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)s1 ZINC000294075605 531461150 /nfs/dbraw/zinc/46/11/50/531461150.db2.gz WHAZYATXYQHBER-HNNXBMFYSA-N 1 0 383.539 1.281 20 30 GDEDRO C[C@H]([NH3+])C1CCN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CC1 ZINC000415383166 531481424 /nfs/dbraw/zinc/48/14/24/531481424.db2.gz LJHQGBLGWWWANV-JTQLQIEISA-N 1 0 379.258 1.845 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)NC[C@@H]([NH3+])C1CC1 ZINC000415543681 531492583 /nfs/dbraw/zinc/49/25/83/531492583.db2.gz YAPFFPIVOXAKGZ-GFCCVEGCSA-N 1 0 382.258 1.806 20 30 GDEDRO C[C@@H]1CN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C[C@@]1(C)C[NH3+] ZINC000415841544 531542150 /nfs/dbraw/zinc/54/21/50/531542150.db2.gz NXLIYCPVGZHGSI-QLJPJBMISA-N 1 0 379.258 1.703 20 30 GDEDRO CN(C)CC[N@H+](C)CCCN(C)S(=O)(=O)c1ccc(CC#N)cc1Cl ZINC000451557514 531637825 /nfs/dbraw/zinc/63/78/25/531637825.db2.gz PMEMAOCNCTXZHJ-UHFFFAOYSA-N 1 0 386.949 1.910 20 30 GDEDRO C[C@@H](NS(=O)(=O)c1cccc(Br)c1C#N)[C@H]1CN(C)CCO1 ZINC000588120518 531648256 /nfs/dbraw/zinc/64/82/56/531648256.db2.gz OIMDBJSIOOTUSQ-ZWNOBZJWSA-N 1 0 388.287 1.318 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N[C@@H]2CC[N@H+](CC3CC3)C2)cc1Br ZINC000588375647 531653046 /nfs/dbraw/zinc/65/30/46/531653046.db2.gz OPWRZSYMEMTYCY-CQSZACIVSA-N 1 0 391.269 1.860 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)N[C@@H]1CC[NH2+][C@H]1C ZINC000626911228 531942081 /nfs/dbraw/zinc/94/20/81/531942081.db2.gz AQCRAJXIOXPZTG-CMPLNLGQSA-N 1 0 382.258 1.819 20 30 GDEDRO C[NH+]1CC2(C1)CCN(C(=O)C1CN(c3ccc(Br)cc3C#N)C1)C2 ZINC000597569256 531947350 /nfs/dbraw/zinc/94/73/50/531947350.db2.gz SVQPQTKMRXPCBE-UHFFFAOYSA-N 1 0 389.297 1.921 20 30 GDEDRO C[C@H](CNC(=O)C(=O)Nc1cccc(C#N)c1Br)[N@H+](C)C1CC1 ZINC000419691248 531956080 /nfs/dbraw/zinc/95/60/80/531956080.db2.gz FHYGLSVHEFAZSJ-SNVBAGLBSA-N 1 0 379.258 1.858 20 30 GDEDRO C[NH+](C)C1CC(NC(=O)C2CN(c3ccc(Br)cc3C#N)C2)C1 ZINC000598716841 531992917 /nfs/dbraw/zinc/99/29/17/531992917.db2.gz AHIPGRQZHHFVHW-UHFFFAOYSA-N 1 0 377.286 1.966 20 30 GDEDRO CC(C)(C#N)C[C@H](O)C[NH2+]Cc1ccc(S(=O)(=O)N2CCOCC2)s1 ZINC000598715418 531993329 /nfs/dbraw/zinc/99/33/29/531993329.db2.gz PZEDICDNIZHCEB-ZDUSSCGKSA-N 1 0 387.527 1.159 20 30 GDEDRO CC(C)(C#N)C[C@H](O)C[NH+]1CCC(N(CC(F)(F)F)S(C)(=O)=O)CC1 ZINC000598593263 531987229 /nfs/dbraw/zinc/98/72/29/531987229.db2.gz RQDAKCUOTABOBY-ZDUSSCGKSA-N 1 0 385.452 1.575 20 30 GDEDRO C[NH+](C)CCCN(CCC#N)C(=O)c1nccn2c(Br)cnc12 ZINC000271308763 532000400 /nfs/dbraw/zinc/00/04/00/532000400.db2.gz WGBUEIFMIPVEMC-UHFFFAOYSA-N 1 0 379.262 1.799 20 30 GDEDRO C[NH+]1CCC(C#N)(NC(=O)COc2cccc(I)c2)CC1 ZINC000578591297 532052183 /nfs/dbraw/zinc/05/21/83/532052183.db2.gz ZVDRDOBVFGMINX-UHFFFAOYSA-N 1 0 399.232 1.774 20 30 GDEDRO C[NH+](C)[C@@]1(CNC(=O)c2cccc(N3CCCS3(=O)=O)c2)CCSC1 ZINC000330045265 532113501 /nfs/dbraw/zinc/11/35/01/532113501.db2.gz IBBOZTHWSJNCSB-QGZVFWFLSA-N 1 0 383.539 1.968 20 30 GDEDRO CCN(C1CC[NH+](CCC(=O)Nc2sccc2C#N)CC1)S(C)(=O)=O ZINC000330667369 532129007 /nfs/dbraw/zinc/12/90/07/532129007.db2.gz IWFKIAPKTVYBTK-UHFFFAOYSA-N 1 0 384.527 1.694 20 30 GDEDRO Cc1sc(NC(=O)C[NH2+][C@@H]2CCCC[C@H]2NS(C)(=O)=O)c(C#N)c1C ZINC000331186915 532139898 /nfs/dbraw/zinc/13/98/98/532139898.db2.gz NUHSZYZBYNTJTP-ZIAGYGMSSA-N 1 0 384.527 1.625 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2CCC[C@]3(CC[NH2+]C3)C2)cc1Br ZINC000331439593 532144636 /nfs/dbraw/zinc/14/46/36/532144636.db2.gz RJBUMUYQWVHCBX-QGZVFWFLSA-N 1 0 391.269 1.861 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2C[C@H]3CC[NH2+]C[C@H]3C2)cc1Br ZINC000332363655 532182266 /nfs/dbraw/zinc/18/22/66/532182266.db2.gz XMVKIZIOYKAGFR-NEPJUHHUSA-N 1 0 377.242 1.327 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2CC[C@@H]3[NH2+]CC[C@H]3C2)cc1Br ZINC000332567714 532196185 /nfs/dbraw/zinc/19/61/85/532196185.db2.gz VAMNNFLVXXSFOY-FZMZJTMJSA-N 1 0 377.242 1.470 20 30 GDEDRO CS(=O)(=O)N[C@@H]1CCCC[C@@H]1[NH2+][C@@H]1CCN(c2sccc2C#N)C1=O ZINC000334059407 532262403 /nfs/dbraw/zinc/26/24/03/532262403.db2.gz XWBBMLCBJKKZIF-BFHYXJOUSA-N 1 0 382.511 1.175 20 30 GDEDRO N#Cc1ncn(CC[NH2+]Cc2cc(I)cc([N+](=O)[O-])c2)n1 ZINC000289865242 532333383 /nfs/dbraw/zinc/33/33/83/532333383.db2.gz OSGKWMZKZAPTJG-UHFFFAOYSA-N 1 0 398.164 1.452 20 30 GDEDRO Cn1cc(C[N@@H+]2CCC[C@@H](N3CCCS3(=O)=O)C2)c(-c2ccc(C#N)cc2)n1 ZINC000366102657 570690728 /nfs/dbraw/zinc/69/07/28/570690728.db2.gz GSYUGDGMYLTPSK-LJQANCHMSA-N 1 0 399.520 1.959 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)CCCC(=O)Nc2ccccc2-c2nn[nH]n2)CC1 ZINC000823919771 607527733 /nfs/dbraw/zinc/52/77/33/607527733.db2.gz QBDNBKRHMPOUEN-UHFFFAOYSA-N 1 0 397.483 1.742 20 30 GDEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)Nc2ccc(F)cc2-c2nn[nH]n2)CC1 ZINC000819722930 606398784 /nfs/dbraw/zinc/39/87/84/606398784.db2.gz RIQBMXMHGKMSFU-UHFFFAOYSA-N 1 0 387.419 1.101 20 30 GDEDRO C=CC[N@H+](Cc1cccc(-c2nn[nH]n2)c1)C[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000819745874 606646085 /nfs/dbraw/zinc/64/60/85/606646085.db2.gz SLFBZMDJWYEJAN-MRXNPFEDSA-N 1 0 390.513 1.526 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)C(=O)Nc2cc(-c3nn[nH]n3)ccc2Cl)CC1 ZINC000819751012 606740114 /nfs/dbraw/zinc/74/01/14/606740114.db2.gz LSVIFNMMSOAINM-UHFFFAOYSA-N 1 0 389.847 1.225 20 30 GDEDRO N#Cc1cc(Br)cn(CC(=O)NC2CC[NH+](C3CC3)CC2)c1=O ZINC000563782633 650739950 /nfs/dbraw/zinc/73/99/50/650739950.db2.gz ZRCBTSYQYSSDQI-UHFFFAOYSA-N 1 0 379.258 1.225 20 30 GDEDRO [NH2+]=C(NCC(=O)N1CCN(c2ccc(Cl)cc2)CC1)N1CCSCC1 ZINC000262020108 645121016 /nfs/dbraw/zinc/12/10/16/645121016.db2.gz XLWSNQNEIIACFW-UHFFFAOYSA-N 1 0 381.933 1.352 20 30 GDEDRO Cn1ccnc1[C@](O)(CCNC(=[NH2+])NCCc1cccs1)C(F)(F)F ZINC000303791975 645238744 /nfs/dbraw/zinc/23/87/44/645238744.db2.gz YATBTZYYTLVKET-CQSZACIVSA-N 1 0 375.420 1.769 20 30 GDEDRO C[NH+]=C(NCCN1CCOCC1)NCC1(c2cccc(Br)c2)CC1 ZINC000304519385 645239415 /nfs/dbraw/zinc/23/94/15/645239415.db2.gz JTUYFHIKBREGRU-UHFFFAOYSA-N 1 0 395.345 1.978 20 30 GDEDRO NS(=O)(=O)C1CCN(C(=O)NCC2([NH+]3CCSCC3)CCCC2)CC1 ZINC000329702368 645322608 /nfs/dbraw/zinc/32/26/08/645322608.db2.gz HVDMYBRFAPIZKZ-UHFFFAOYSA-N 1 0 390.575 1.015 20 30 GDEDRO C[C@@H](CC[NH+](C)C)NC(=O)c1sccc1S(=O)(=O)N1CCOCC1 ZINC000330396709 645356974 /nfs/dbraw/zinc/35/69/74/645356974.db2.gz OLIWYAUHZKPXDW-LBPRGKRZSA-N 1 0 375.516 1.414 20 30 GDEDRO C[C@@H]([NH2+]CCC(=O)Nc1sccc1C#N)c1cccc(S(N)(=O)=O)c1 ZINC000510951550 648346192 /nfs/dbraw/zinc/34/61/92/648346192.db2.gz LIUAOBDLOMLUAR-LLVKDONJSA-N 1 0 378.479 1.947 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2C[C@H]3CCC[C@@H](C2)[NH2+]3)cc1Br ZINC000580702741 651935206 /nfs/dbraw/zinc/93/52/06/651935206.db2.gz STOGGRKUVCGBQR-BETUJISGSA-N 1 0 377.242 1.612 20 30 GDEDRO N#Cc1cc(Br)ccc1CC(=O)N1CC[NH+]([C@@H]2CCC[C@H]2O)CC1 ZINC000593452529 652212577 /nfs/dbraw/zinc/21/25/77/652212577.db2.gz BWGVJWQGXRINOP-IAGOWNOFSA-N 1 0 392.297 1.921 20 30 GDEDRO CCO[C@@H]1CN(S(=O)(=O)c2ccc(C#N)c(Br)c2)C[C@H]1C[NH3+] ZINC000593729824 652244188 /nfs/dbraw/zinc/24/41/88/652244188.db2.gz BHDPVTJCYSCKOO-BXUZGUMPSA-N 1 0 388.287 1.305 20 30 GDEDRO C[C@]12C[NH2+]C[C@@]1(C)CN(S(=O)(=O)c1cccc(Br)c1C#N)C2 ZINC000599110909 652479335 /nfs/dbraw/zinc/47/93/35/652479335.db2.gz GDZSWSBSJGKCOU-GASCZTMLSA-N 1 0 384.299 1.941 20 30 GDEDRO N#Cc1c(NC(=O)CC[N@H+]2CCC[C@H]2CS(N)(=O)=O)sc2c1CCC2 ZINC000609620424 652851977 /nfs/dbraw/zinc/85/19/77/652851977.db2.gz LKKAPMHKUPEUDD-NSHDSACASA-N 1 0 382.511 1.190 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)NC[C@@H](c1ccccc1)[NH+]1CCCC1 ZINC000774954498 654649056 /nfs/dbraw/zinc/64/90/56/654649056.db2.gz JSTJEHQAJZAAAL-HNNXBMFYSA-N 1 0 380.286 1.965 20 30 GDEDRO COCC[C@H](Cc1cccc(Br)c1)C(=O)N[C@H]1C[NH2+]C[C@@H]1C#N ZINC000834491143 655070361 /nfs/dbraw/zinc/07/03/61/655070361.db2.gz ZZGGJULBTFTMHA-YCPHGPKFSA-N 1 0 380.286 1.872 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)[C@@H](c1ccc(Br)cc1)N1CCCC1 ZINC000834500901 655070999 /nfs/dbraw/zinc/07/09/99/655070999.db2.gz XRRORUKNYJHDEF-VNQPRFMTSA-N 1 0 377.286 1.814 20 30 GDEDRO CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@H]2C[NH2+]C[C@H]2C#N)c1 ZINC000834505383 655071231 /nfs/dbraw/zinc/07/12/31/655071231.db2.gz KHJHPSGZCWXERE-ABAIWWIYSA-N 1 0 384.889 1.212 20 30 GDEDRO C[C@H]1CCC[N@@H+]1CCNC(=O)C(=O)Nc1ccc(C#N)c(Br)c1 ZINC000806920126 655075073 /nfs/dbraw/zinc/07/50/73/655075073.db2.gz YSBIHZFYGPKRBR-NSHDSACASA-N 1 0 379.258 1.860 20 30 GDEDRO C=CCC[C@H](CO)[NH2+][C@@H](C)c1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1 ZINC000834904292 655082273 /nfs/dbraw/zinc/08/22/73/655082273.db2.gz OKINWSGEXNJYHW-DZGCQCFKSA-N 1 0 390.527 1.390 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)NCC(=O)Nc1ccc(Br)c(C)c1 ZINC000836487196 655145376 /nfs/dbraw/zinc/14/53/76/655145376.db2.gz ALWZBFPFPINBAY-UHFFFAOYSA-N 1 0 395.301 1.950 20 30 GDEDRO COC(=O)c1cc(F)c(Br)cc1NC(=O)N[C@H]1C[NH2+]C[C@H]1C#N ZINC000841224747 655315564 /nfs/dbraw/zinc/31/55/64/655315564.db2.gz VFHOHDWZVLIOHY-KRTXAFLBSA-N 1 0 385.193 1.608 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)[C@@H]1CC(=O)N(c2cccc(Br)c2)C1 ZINC000818584085 655376770 /nfs/dbraw/zinc/37/67/70/655376770.db2.gz CTLFQXLKVUQTDK-CQSZACIVSA-N 1 0 392.297 1.873 20 30 GDEDRO Cc1cc(S(=O)(=O)NCC[NH2+]C[C@@H](O)c2ccc(C#N)cc2)c(C)s1 ZINC000819180933 655387700 /nfs/dbraw/zinc/38/77/00/655387700.db2.gz YVVYJCCDCTWGMK-MRXNPFEDSA-N 1 0 379.507 1.838 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[C@]3(CC[N@@H+](C)C3)C2)s1 ZINC000823117705 655456985 /nfs/dbraw/zinc/45/69/85/655456985.db2.gz ZDZCKWBBINJSFO-KRWDZBQOSA-N 1 0 383.539 1.309 20 30 GDEDRO C#C[C@@H](C)NC(=O)C(=O)Nc1cc(Br)ccc1N(C)CC[NH+](C)C ZINC000824535191 655476945 /nfs/dbraw/zinc/47/69/45/655476945.db2.gz CSQDGBXWJLAGDQ-GFCCVEGCSA-N 1 0 395.301 1.523 20 30 GDEDRO C#CCOc1ccc(Br)cc1C[NH2+]C[C@@]1(O)CCS(=O)(=O)C1 ZINC000824608555 655477959 /nfs/dbraw/zinc/47/79/59/655477959.db2.gz JBDOKHBUAOHLGZ-HNNXBMFYSA-N 1 0 388.283 1.100 20 30 GDEDRO CCNC(NCCNS(=O)(=O)c1cc(C)ccc1Br)=[NH+]CC ZINC000849049995 655517058 /nfs/dbraw/zinc/51/70/58/655517058.db2.gz MGJPXAYCQJVBBP-UHFFFAOYSA-N 1 0 391.335 1.611 20 30 GDEDRO C=CC[C@]1(C(=O)NCC2CCN(S(=O)(=O)C(F)(F)F)CC2)CCC[NH2+]1 ZINC000852839597 655624000 /nfs/dbraw/zinc/62/40/00/655624000.db2.gz IYVLIMGVBGFAIA-CQSZACIVSA-N 1 0 383.436 1.363 20 30 GDEDRO C#CCN1CCN(C(=O)C[NH2+][C@H](CCO)c2cc(Cl)cc(Cl)c2)CC1 ZINC000860047019 655794018 /nfs/dbraw/zinc/79/40/18/655794018.db2.gz PXIGJHKCJHNMMV-QGZVFWFLSA-N 1 0 384.307 1.784 20 30 GDEDRO C=C(Cl)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC[N@@H+]1CCCOCC1 ZINC000867662110 656100383 /nfs/dbraw/zinc/10/03/83/656100383.db2.gz JGHGJUPITADRSE-CQSZACIVSA-N 1 0 375.897 1.861 20 30 GDEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)c1nn(C)cc1I ZINC000870242899 656224987 /nfs/dbraw/zinc/22/49/87/656224987.db2.gz BFSSKMLTWNTSCU-NSHDSACASA-N 1 0 389.237 1.915 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)NCC[N@H+]2CCCC[C@@H]2C)s1 ZINC000874041382 656438606 /nfs/dbraw/zinc/43/86/06/656438606.db2.gz ULFZNFORURCRFX-AWEZNQCLSA-N 1 0 385.555 1.746 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)NC[C@H]2CC[N@@H+](C3CC3)C2)s1 ZINC000874123995 656444024 /nfs/dbraw/zinc/44/40/24/656444024.db2.gz BWANXPBHXKRQHB-CYBMUJFWSA-N 1 0 383.539 1.355 20 30 GDEDRO O=S(=O)(C1C[NH2+]C1)N1C[C@@H]2[C@@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F ZINC000923731323 656595898 /nfs/dbraw/zinc/59/58/98/656595898.db2.gz KTJIOKARGFRJLH-RNFRBKRXSA-N 1 0 388.280 1.391 20 30 GDEDRO C=C(Cl)C[C@H]([NH3+])C(=O)NCc1ccc(S(=O)(=O)N(CC)CC)s1 ZINC000876570732 656615261 /nfs/dbraw/zinc/61/52/61/656615261.db2.gz MTIBMVRCVDOBGA-LBPRGKRZSA-N 1 0 379.935 1.865 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)[C@H](C)NC(=O)c2ccc(Br)s2)CC1 ZINC000928656914 656920564 /nfs/dbraw/zinc/92/05/64/656920564.db2.gz FXFRZAYFKMIESW-NSHDSACASA-N 1 0 398.326 1.843 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)c2cc(Br)cn(C3CC3)c2=O)CC1 ZINC000928660651 656921119 /nfs/dbraw/zinc/92/11/19/656921119.db2.gz UCMSFLUURMBOCJ-UHFFFAOYSA-N 1 0 378.270 1.773 20 30 GDEDRO C#CCN(C(=O)C(=O)N[C@@H]1CC[C@H]2SCCS[C@H]12)C1CC[NH+](C)CC1 ZINC000930561046 657034235 /nfs/dbraw/zinc/03/42/35/657034235.db2.gz SYWKHRJKEVTLNA-BZUAXINKSA-N 1 0 381.567 1.038 20 30 GDEDRO CN1CC[NH+](CCCCNC(=O)Nc2ccc(Br)c(C#N)n2)CC1 ZINC000883084974 657268399 /nfs/dbraw/zinc/26/83/99/657268399.db2.gz GJICMCONLGPVPZ-UHFFFAOYSA-N 1 0 395.305 1.865 20 30 GDEDRO COc1ncc(Br)cc1CNC(=O)C1CC2(C1)C[NH2+]C[C@@H]2C#N ZINC000884433820 657356037 /nfs/dbraw/zinc/35/60/37/657356037.db2.gz TVTBBPJHTFSEFY-BGMSHATGSA-N 1 0 379.258 1.608 20 30 GDEDRO N#CC1(C[C@@H](O)C[NH+]2CCC(NS(=O)(=O)c3cccs3)CC2)CCC1 ZINC000885935201 657588314 /nfs/dbraw/zinc/58/83/14/657588314.db2.gz FMLVKKVCYYNJCL-OAHLLOKOSA-N 1 0 383.539 1.936 20 30 GDEDRO C#CCN(C(=O)c1nc2ncc(Br)cn2n1)C1CC[NH+](C)CC1 ZINC000886583318 657676666 /nfs/dbraw/zinc/67/66/66/657676666.db2.gz LLGUEVZIMAJKFN-UHFFFAOYSA-N 1 0 377.246 1.056 20 30 GDEDRO N#Cc1c(Br)cccc1S(=O)(=O)NC[C@H]1C[NH2+]CCC1(F)F ZINC000886898406 657725429 /nfs/dbraw/zinc/72/54/29/657725429.db2.gz ZUSCHHQPCBSKBG-SECBINFHSA-N 1 0 394.241 1.844 20 30 GDEDRO C[C@]12C[NH2+]C[C@@]1(C)CN(S(=O)(=O)c1ccc(Br)c(C#N)c1)C2 ZINC000903515537 659324215 /nfs/dbraw/zinc/32/42/15/659324215.db2.gz WIFHAYGZJOCZHQ-GASCZTMLSA-N 1 0 384.299 1.941 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)c1ccc2ncc(I)n2c1 ZINC000913519588 660084971 /nfs/dbraw/zinc/08/49/71/660084971.db2.gz GMWIEMDDOGJXAU-UHFFFAOYSA-N 1 0 382.205 1.234 20 30 GDEDRO Cc1cc(N2CCc3c(nnn3C)[C@H]2COCC[NH+]2CCCC2)nc(C#N)n1 ZINC001164719989 720185420 /nfs/dbraw/zinc/18/54/20/720185420.db2.gz ZICXDTFJBOLJQX-MRXNPFEDSA-N 1 0 382.472 1.001 20 30 GDEDRO COC[C@H]1C[N@H+](CC2CC2)C[C@]12CCN(c1ncc(C#N)cc1C(=O)OC)C2 ZINC001164818854 720192338 /nfs/dbraw/zinc/19/23/38/720192338.db2.gz UXOFEHRLGINRCM-UTKZUKDTSA-N 1 0 384.480 1.925 20 30 GDEDRO Cc1cc(C#N)cc(N2CCc3c(nnn3C)[C@H]2COCC[NH+]2CCCC2)n1 ZINC001164715177 720201791 /nfs/dbraw/zinc/20/17/91/720201791.db2.gz JNTMZOMINKWLMX-GOSISDBHSA-N 1 0 381.484 1.606 20 30 GDEDRO C[NH+]1CCC(CN2C(=O)CC[C@H]3[C@H]2CCN3c2ncc3c(C#N)c[nH]c3n2)CC1 ZINC001164834300 720331904 /nfs/dbraw/zinc/33/19/04/720331904.db2.gz ZASKZHLVMLFECO-ZWKOTPCHSA-N 1 0 393.495 1.741 20 30 GDEDRO COc1nc(N2CC[C@]3(C2)CCC[C@H](C[NH+]2CCN(C)CC2)O3)ncc1C#N ZINC001164886807 721395918 /nfs/dbraw/zinc/39/59/18/721395918.db2.gz GJOIYHRZLIWXPG-XLIONFOSSA-N 1 0 386.500 1.122 20 30 GDEDRO C[NH+]1CCN(Cc2cn3c(n2)CN(c2ccc4[nH]c(C#N)cc4n2)CC3)CC1 ZINC001164796779 721517943 /nfs/dbraw/zinc/51/79/43/721517943.db2.gz CLRAQGISPUFGHS-UHFFFAOYSA-N 1 0 376.468 1.399 20 30 GDEDRO C[NH+]1CCN(Cc2cn3c(n2)CN(c2nc4c(cc2C#N)CCCC4)CC3)CC1 ZINC001164798457 721518702 /nfs/dbraw/zinc/51/87/02/721518702.db2.gz UOBHCHIRJNYUGN-UHFFFAOYSA-N 1 0 391.523 1.796 20 30 GDEDRO N#Cc1cc(C(=O)NC[C@H]2CCC[N@H+](Cc3cccc(-c4nn[nH]n4)c3)C2)c[nH]1 ZINC001571299968 946266314 /nfs/dbraw/zinc/26/63/14/946266314.db2.gz WVYDUNYMCNOQDD-OAHLLOKOSA-N 1 0 390.451 1.708 20 30 GDEDRO C#CCCCC(=O)NC[C@@H]1CC[N@@H+](Cc2ccc(OC)c(-c3nn[nH]n3)c2)C1 ZINC001573284062 946734576 /nfs/dbraw/zinc/73/45/76/946734576.db2.gz QIPLYIPPBRYADC-INIZCTEOSA-N 1 0 382.468 1.617 20 30 GDEDRO C#CCOCCC(=O)N1CCC(C[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC001573286591 946812224 /nfs/dbraw/zinc/81/22/24/946812224.db2.gz FRWQFXGUDRCGHQ-UHFFFAOYSA-N 1 0 382.468 1.235 20 30 GDEDRO C=C(Br)C[NH2+][C@H](CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1)C(C)C ZINC001573292634 946936127 /nfs/dbraw/zinc/93/61/27/946936127.db2.gz YVRHAVNROWTEPT-GFCCVEGCSA-N 1 0 382.266 1.447 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1CC[C@H]([N@H+](C)Cc2cccc(-c3nn[nH]n3)c2)C1 ZINC001573294559 946992860 /nfs/dbraw/zinc/99/28/60/946992860.db2.gz HUKLGZVOWCXGCF-FHWLQOOXSA-N 1 0 396.495 1.881 20 30 GDEDRO C=C(Cl)C[NH2+][C@@H]1CCC[C@H]2CN(C(=O)c3c[nH]c(-c4nn[nH]n4)c3)C[C@@H]21 ZINC001573295207 947011162 /nfs/dbraw/zinc/01/11/62/947011162.db2.gz MOYIXLJQLKMGIX-FPMFFAJLSA-N 1 0 375.864 1.778 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC[C@H]2[C@@H]1CC[N@@H+]2Cc1ccc(-c2nn[nH]n2)cc1F ZINC001573567215 947037960 /nfs/dbraw/zinc/03/79/60/947037960.db2.gz KFBIHZGOMLKRAV-DQYPLSBCSA-N 1 0 383.431 1.731 20 30 GDEDRO C[C@@H](C#N)C(=O)NC1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1cc(-c2nn[nH]n2)ccc1F ZINC001573571773 947102276 /nfs/dbraw/zinc/10/22/76/947102276.db2.gz AQRGZUDEDILCGL-RJPYNODJSA-N 1 0 383.431 1.777 20 30 GDEDRO C[C@H](C#N)C(=O)NC[C@H]([NH2+]Cc1cccc(-c2nn[nH]n2)c1)c1ccccc1 ZINC001573576233 947150080 /nfs/dbraw/zinc/15/00/80/947150080.db2.gz FOQTZOMDELJKAK-KDOFPFPSSA-N 1 0 375.436 1.973 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N1CCC[C@H]1C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1F ZINC001573309825 947210427 /nfs/dbraw/zinc/21/04/27/947210427.db2.gz OZHJMRQVVXPTTN-HNAYVOBHSA-N 1 0 388.447 1.414 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N1CCC[C@H]([NH2+]Cc2cc(F)ccc2-c2nn[nH]n2)C1 ZINC001573310022 947215500 /nfs/dbraw/zinc/21/55/00/947215500.db2.gz RAJBUBDDJPBXIE-KXBFYZLASA-N 1 0 388.447 1.414 20 30 GDEDRO C=CCCCC(=O)NC[C@]1(O)CC[N@H+](Cc2cc(F)ccc2-c2nn[nH]n2)C1 ZINC001573335348 947476154 /nfs/dbraw/zinc/47/61/54/947476154.db2.gz XUEDXXOFMRJUPY-LJQANCHMSA-N 1 0 388.447 1.415 20 30 GDEDRO C=CCC[NH2+]Cc1nc2c(s1)CCN(C(=O)c1c[nH]c(-c3nn[nH]n3)c1)C2 ZINC001573335709 947486843 /nfs/dbraw/zinc/48/68/43/947486843.db2.gz SYDIJJCDGZPXIL-UHFFFAOYSA-N 1 0 384.469 1.516 20 30 GDEDRO C=CCCOCC(=O)N1C[C@@H]2C[N@@H+](Cc3cccc(-c4nn[nH]n4)c3)CC[C@@H]2C1 ZINC001573335846 947489726 /nfs/dbraw/zinc/48/97/26/947489726.db2.gz FJPYHVMNSAKHNO-MOPGFXCFSA-N 1 0 396.495 1.740 20 30 GDEDRO C=CCCO[C@H](C)C(=O)N1CCC[C@H]([NH2+]Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001573336494 947506265 /nfs/dbraw/zinc/50/62/65/947506265.db2.gz OBNHBCTZBBZXBR-QAPCUYQASA-N 1 0 384.484 1.929 20 30 GDEDRO C=CCCO[C@@H](C)C(=O)N1CC[C@@H]([NH2+]Cc2cc(-c3nn[nH]n3)ccc2F)C1 ZINC001573337042 947514347 /nfs/dbraw/zinc/51/43/47/947514347.db2.gz SZEXVDUKHCMCIJ-XJKSGUPXSA-N 1 0 388.447 1.678 20 30 GDEDRO C=CCOCC(=O)NCC1([NH2+]Cc2ccc(-c3nn[nH]n3)s2)CCCC1 ZINC001573343591 947559991 /nfs/dbraw/zinc/55/99/91/947559991.db2.gz QSRKBQUDLJICQR-UHFFFAOYSA-N 1 0 376.486 1.649 20 30 GDEDRO C=CCOCC(=O)NCC1(C)CC[NH+](Cc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC001573343491 947560813 /nfs/dbraw/zinc/56/08/13/947560813.db2.gz PUEWIODODDNCPE-UHFFFAOYSA-N 1 0 384.484 1.788 20 30 GDEDRO C=CCOCC(=O)N[C@H](C)[C@@H]1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001573343978 947567059 /nfs/dbraw/zinc/56/70/59/947567059.db2.gz VLRMATZHNJYDRK-CRAIPNDOSA-N 1 0 384.484 1.786 20 30 GDEDRO C=CCOCCCC(=O)N1C[C@@H](Nc2cc(C)[nH+]cc2-c2nn[nH]n2)C[C@H]1C ZINC001573348526 947584196 /nfs/dbraw/zinc/58/41/96/947584196.db2.gz RKBXSYBXTHRAHO-CABCVRRESA-N 1 0 385.472 1.376 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H]1CN(c2cc(C)[nH+]cc2-c2nn[nH]n2)CC1(C)C ZINC001573350622 947599465 /nfs/dbraw/zinc/59/94/65/947599465.db2.gz HRJTVYZMKWTMRO-XOKHGSTOSA-N 1 0 397.483 1.492 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)NCC1([NH2+]Cc2ccc(-c3nn[nH]n3)cc2)CCCC1 ZINC001573351932 947624239 /nfs/dbraw/zinc/62/42/39/947624239.db2.gz XVOJQABLZATIAM-MSOLQXFVSA-N 1 0 396.495 1.976 20 30 GDEDRO CC#CC[NH2+]C[C@H]1CN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)C[C@@H]1C(F)(F)F ZINC001573359257 947684030 /nfs/dbraw/zinc/68/40/30/947684030.db2.gz XOMLYDMCYDYJMM-QWRGUYRKSA-N 1 0 381.362 1.058 20 30 GDEDRO C[C@@H]1[C@@H](NC(=O)c2cc(C#N)c[nH]2)CCC[N@@H+]1Cc1ccccc1-c1nn[nH]n1 ZINC001575883882 949832447 /nfs/dbraw/zinc/83/24/47/949832447.db2.gz HIZNMDRHXSUFOQ-DYVFJYSZSA-N 1 0 390.451 1.849 20 30 GDEDRO C[C@H]1[C@H](NC(=O)c2cc(C#N)c[nH]2)CCC[N@@H+]1Cc1ccc(-c2nn[nH]n2)cc1 ZINC001575890784 949965525 /nfs/dbraw/zinc/96/55/25/949965525.db2.gz ZVSINIRATCGCID-SUMWQHHRSA-N 1 0 390.451 1.849 20 30 GDEDRO C[C@@H]1CCN(C(=O)c2c[nH]c(C#N)c2)C[C@@H]1CNc1cc[nH+]cc1-c1nn[nH]n1 ZINC001576190705 950171573 /nfs/dbraw/zinc/17/15/73/950171573.db2.gz DFVOGVMZZRUXEH-OCCSQVGLSA-N 1 0 391.439 1.094 20 30 GDEDRO C[C@H]1[C@H]([NH2+]CC#Cc2ccccc2)CCN1C(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001575900503 950198218 /nfs/dbraw/zinc/19/82/18/950198218.db2.gz GNICPJGSRYWRMF-GOEBONIOSA-N 1 0 375.436 1.439 20 30 GDEDRO C[C@H](CN(C)C(=O)c1cc(C#N)c[nH]1)[NH2+]Cc1ccc(-c2nn[nH]n2)c(F)c1 ZINC001574745770 950387611 /nfs/dbraw/zinc/38/76/11/950387611.db2.gz KHYAQVRKTHTJQG-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@H](C[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1)N(C)C(=O)c1ccc(C#N)[nH]1 ZINC001575107052 951910759 /nfs/dbraw/zinc/91/07/59/951910759.db2.gz XZDBGMLXXLOGKH-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO CN(C(=O)c1cc(-c2nn[nH]n2)c[nH]1)C1CC([NH2+]Cc2ccccc2C#N)C1 ZINC001571120453 952503578 /nfs/dbraw/zinc/50/35/78/952503578.db2.gz NBYLMVWDKUOYRM-UHFFFAOYSA-N 1 0 376.424 1.459 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)CCNS(=O)(=O)c2ccccc2Cl)CC1 ZINC000171566377 530600307 /nfs/dbraw/zinc/60/03/07/530600307.db2.gz MABJCXHNNGASAE-UHFFFAOYSA-N 1 0 385.917 1.775 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)CC1 ZINC000068918363 530792606 /nfs/dbraw/zinc/79/26/06/530792606.db2.gz JOCZVFJQBQVYMD-UHFFFAOYSA-N 1 0 377.491 1.984 20 30 GDEDRO CN(CCN(C)S(=O)(=O)c1cc(C#N)ccc1Cl)C1CC[NH+](C)CC1 ZINC000186368752 530855661 /nfs/dbraw/zinc/85/56/61/530855661.db2.gz NEZUIWLKEINSCH-UHFFFAOYSA-N 1 0 384.933 1.858 20 30 GDEDRO CS(=O)(=O)NCC[C@H]1CCCC[N@@H+]1CCC(=O)Nc1sccc1C#N ZINC000126092785 531015075 /nfs/dbraw/zinc/01/50/75/531015075.db2.gz FKWGGDKGVNGNRH-CQSZACIVSA-N 1 0 384.527 1.742 20 30 GDEDRO C[NH+]=C(NCCc1ccc(Br)s1)N1CCO[C@H](COC)C1 ZINC000261992460 531104204 /nfs/dbraw/zinc/10/42/04/531104204.db2.gz SMFKYYLCWJOURH-NSHDSACASA-N 1 0 376.320 1.976 20 30 GDEDRO CC[NH+]=C(NCc1nnc2n1CCC2)N(C)Cc1cc(Br)cn1C ZINC000261813755 531100098 /nfs/dbraw/zinc/10/00/98/531100098.db2.gz SVRJXPAISOFHSA-UHFFFAOYSA-N 1 0 394.321 1.923 20 30 GDEDRO C[NH+]=C(NCc1cccs1)NCC1CCN(S(=O)(=O)C(F)F)CC1 ZINC000262937182 531134836 /nfs/dbraw/zinc/13/48/36/531134836.db2.gz YUCWVNDLAAYLQS-UHFFFAOYSA-N 1 0 380.486 1.678 20 30 GDEDRO C[NH+]=C(NC[C@@H](O)COc1ccc(I)cc1)NC1CC1 ZINC000264027727 531166030 /nfs/dbraw/zinc/16/60/30/531166030.db2.gz CFGBAGNUCDAALR-GFCCVEGCSA-N 1 0 389.237 1.358 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)N2CSC[C@@H]2C(=O)Nc2ncc(C)s2)CC1 ZINC000264166651 531171082 /nfs/dbraw/zinc/17/10/82/531171082.db2.gz NFOHYRCDJXWRRS-CQSZACIVSA-N 1 0 378.523 1.637 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)NCCC[NH+]2CCCC2)ccc1Br ZINC000293194388 531407385 /nfs/dbraw/zinc/40/73/85/531407385.db2.gz YSJHJXUVVWYSDI-UHFFFAOYSA-N 1 0 379.258 1.861 20 30 GDEDRO C=CCNS(=O)(=O)c1cccc(C(=O)NC[C@]2([NH+](C)C)CCSC2)c1 ZINC000267089518 531395609 /nfs/dbraw/zinc/39/56/09/531395609.db2.gz IDPUZPCWOWDKJG-QGZVFWFLSA-N 1 0 383.539 1.318 20 30 GDEDRO C[N@@H+]1CC[C@]2(CCN(C(=O)C(=O)Nc3ccc(C#N)c(Br)c3)C2)C1 ZINC000293325560 531415852 /nfs/dbraw/zinc/41/58/52/531415852.db2.gz VNLKHIGAIMIOCW-KRWDZBQOSA-N 1 0 391.269 1.813 20 30 GDEDRO C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1cc(Br)ccc1OCC ZINC000293229461 531409726 /nfs/dbraw/zinc/40/97/26/531409726.db2.gz CFTQIOJCNKDZQK-UHFFFAOYSA-N 1 0 396.285 1.858 20 30 GDEDRO N#Cc1cccc(C(=O)NCCC[N@H+]2CCC[C@@H](C(N)=O)C2)c1Br ZINC000448873719 531461179 /nfs/dbraw/zinc/46/11/79/531461179.db2.gz LAQLCRVJFQVAOT-CYBMUJFWSA-N 1 0 393.285 1.638 20 30 GDEDRO CN1CC[N@H+](C)C[C@@H]1CNC(=O)COc1ccc(C#N)c(Br)c1 ZINC000449854194 531480091 /nfs/dbraw/zinc/48/00/91/531480091.db2.gz IIUIQDGAWDKGNK-ZDUSSCGKSA-N 1 0 381.274 1.062 20 30 GDEDRO C[NH2+]CC1CCN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CC1 ZINC000415394932 531482387 /nfs/dbraw/zinc/48/23/87/531482387.db2.gz DNROOFQANFXJSW-UHFFFAOYSA-N 1 0 379.258 1.717 20 30 GDEDRO COC(=O)C1CC[NH+](CCCNc2ncc(Br)cc2C#N)CC1 ZINC000450255783 531491217 /nfs/dbraw/zinc/49/12/17/531491217.db2.gz CZJGARSNSZAZSV-UHFFFAOYSA-N 1 0 381.274 2.403 20 30 GDEDRO Cc1c(I)cn(Cc2nc(C(C)(C)[NH3+])no2)c(=O)c1C#N ZINC000592172011 531769079 /nfs/dbraw/zinc/76/90/79/531769079.db2.gz WXBACRDOLLUDJV-UHFFFAOYSA-N 1 0 399.192 1.258 20 30 GDEDRO CC#CC[C@@H](CO)[NH2+]Cc1cc(Br)ccc1O[C@H](C)C(=O)NC ZINC000641767610 531851826 /nfs/dbraw/zinc/85/18/26/531851826.db2.gz MRCXIPSHHPUESL-DOMZBBRYSA-N 1 0 383.286 1.826 20 30 GDEDRO C[C@H]1CC[C@H](C)[NH+]1CCN1CCN(S(=O)(=O)c2ccsc2C#N)CC1 ZINC000593537431 531841492 /nfs/dbraw/zinc/84/14/92/531841492.db2.gz DDIULKFAFFURNI-GJZGRUSLSA-N 1 0 382.555 1.799 20 30 GDEDRO N#Cc1cccc(NC(=O)C(=O)NCCC[NH+]2CCCC2)c1Br ZINC000419653361 531947801 /nfs/dbraw/zinc/94/78/01/531947801.db2.gz QZPLVOVHJUXTBH-UHFFFAOYSA-N 1 0 379.258 1.861 20 30 GDEDRO CN(C(=O)C(=O)Nc1cccc(C#N)c1Br)[C@H]1CC[N@@H+](C2CC2)C1 ZINC000419692610 531957980 /nfs/dbraw/zinc/95/79/80/531957980.db2.gz GXLWSUUKVSSCHP-ZDUSSCGKSA-N 1 0 391.269 1.954 20 30 GDEDRO CC[N@@H+]1CCCN(C(=O)C(=O)Nc2cccc(C#N)c2Br)CC1 ZINC000419689548 531956628 /nfs/dbraw/zinc/95/66/28/531956628.db2.gz JDXRJWOGQWXPKS-UHFFFAOYSA-N 1 0 379.258 1.813 20 30 GDEDRO CC(C)(C#N)C[C@@H](O)C[NH+]1CCC(N(CC(F)(F)F)S(C)(=O)=O)CC1 ZINC000598593262 531987420 /nfs/dbraw/zinc/98/74/20/531987420.db2.gz RQDAKCUOTABOBY-CYBMUJFWSA-N 1 0 385.452 1.575 20 30 GDEDRO CNS(=O)(=O)C[C@@H]1CCCN(CC(=O)Nc2sc(C)c(C)c2C#N)C1 ZINC000599693403 532036945 /nfs/dbraw/zinc/03/69/45/532036945.db2.gz PDQASEGNLNHHBS-CYBMUJFWSA-N 1 0 384.527 1.436 20 30 GDEDRO N#CC1(C[C@@H](O)C[NH2+]CC(=O)Nc2ccc(I)cc2)CC1 ZINC000600740401 532053714 /nfs/dbraw/zinc/05/37/14/532053714.db2.gz ICGSMOZRZFARCE-CYBMUJFWSA-N 1 0 399.232 1.874 20 30 GDEDRO N#CCCC[C@H]([NH3+])C(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 ZINC000424077665 532082674 /nfs/dbraw/zinc/08/26/74/532082674.db2.gz OFMHINWIIPQXGM-HNNXBMFYSA-N 1 0 384.889 1.194 20 30 GDEDRO N#CCCC[C@H]([NH3+])C(=O)N1CCN(C(=O)c2ccc(Br)cc2)CC1 ZINC000424117782 532084718 /nfs/dbraw/zinc/08/47/18/532084718.db2.gz ZGFCOJVWKJMGJM-HNNXBMFYSA-N 1 0 393.285 1.755 20 30 GDEDRO CS[C@H]1CN(C(=O)Nc2nc(CN3CCOCC3)cs2)C[C@H]1[NH+](C)C ZINC000329029732 532094752 /nfs/dbraw/zinc/09/47/52/532094752.db2.gz WTRAGGODMFJDKC-KGLIPLIRSA-N 1 0 385.559 1.498 20 30 GDEDRO Cc1c(NC(=O)C(=O)NCC[NH+]2CCCC2)ccc(Br)c1C#N ZINC000425750265 532149223 /nfs/dbraw/zinc/14/92/23/532149223.db2.gz XQWGFSQZXCZBAH-UHFFFAOYSA-N 1 0 379.258 1.780 20 30 GDEDRO C[N@@H+]1CC[C@H]2CCN(C(=O)C(=O)Nc3cccc(C#N)c3Br)[C@H]2C1 ZINC000332053644 532161065 /nfs/dbraw/zinc/16/10/65/532161065.db2.gz NRNRRQBLUSOXTR-FZMZJTMJSA-N 1 0 391.269 1.812 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2CC[C@H]([NH+]3CCCC3)C2)cc1Br ZINC000376688885 532224223 /nfs/dbraw/zinc/22/42/23/532224223.db2.gz QNKPGBPHBALWRR-AWEZNQCLSA-N 1 0 391.269 1.956 20 30 GDEDRO COCC[N@@H+]1CC[C@H](NC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C1 ZINC000287798997 532242440 /nfs/dbraw/zinc/24/24/40/532242440.db2.gz WJQNCXVDQNTWCW-ZDUSSCGKSA-N 1 0 395.257 1.096 20 30 GDEDRO C=CC[C@@H](CO)C[NH2+][C@H](C)c1ccc(Br)c(S(N)(=O)=O)c1 ZINC000430698435 532254651 /nfs/dbraw/zinc/25/46/51/532254651.db2.gz VFBUMGWJHMJJRM-GHMZBOCLSA-N 1 0 377.304 1.932 20 30 GDEDRO COCCN1CC[C@@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)C1 ZINC000275617653 532302477 /nfs/dbraw/zinc/30/24/77/532302477.db2.gz ICGCRWQNJXGNGY-CYBMUJFWSA-N 1 0 377.388 1.576 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1 ZINC000016639057 212100406 /nfs/dbraw/zinc/10/04/06/212100406.db2.gz GXRBPVJIHHCGKE-UHFFFAOYSA-N 1 0 386.477 1.508 20 30 GDEDRO C#CCN1CCN(C(=O)C[N@@H+](CC)[C@H](C)c2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000819701763 606098859 /nfs/dbraw/zinc/09/88/59/606098859.db2.gz MCIADZSSRBQDGU-MRXNPFEDSA-N 1 0 381.484 1.027 20 30 GDEDRO O=C(C#Cc1ccccc1)N1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000822912408 606136822 /nfs/dbraw/zinc/13/68/22/606136822.db2.gz YUGJCCWJSWJOPA-UHFFFAOYSA-N 1 0 386.459 1.953 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)Nc2cc(-c3nn[nH]n3)ccc2OCCOC)CC1 ZINC000823850000 608137706 /nfs/dbraw/zinc/13/77/06/608137706.db2.gz GKDXBLDYAFIJAU-UHFFFAOYSA-N 1 0 384.440 1.176 20 30 GDEDRO C#CC[C@@H]([NH2+]CCS(=O)(=O)c1cccc(-c2nn[nH]n2)c1)c1ccccc1 ZINC000823837926 608516993 /nfs/dbraw/zinc/51/69/93/608516993.db2.gz IMWVGDDYTNLHIP-GOSISDBHSA-N 1 0 381.461 1.995 20 30 GDEDRO Cn1cc(-c2nn[nH]n2)cc1C(=O)NC1(C#N)CC[NH+](Cc2ccccc2)CC1 ZINC000826357732 609345327 /nfs/dbraw/zinc/34/53/27/609345327.db2.gz OVGDAAHFNLVXTI-UHFFFAOYSA-N 1 0 390.451 1.493 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)CC[NH2+]C[C@@H]2CCN(CC(F)(F)F)C2)nc1 ZINC000567677963 650914338 /nfs/dbraw/zinc/91/43/38/650914338.db2.gz GHOBLHGDJPRXMA-ZDUSSCGKSA-N 1 0 376.404 1.201 20 30 GDEDRO C[NH+]=C(NCc1sc(C)nc1C)NC[C@]1(N2CCOCC2)CCSC1 ZINC000157923619 644832275 /nfs/dbraw/zinc/83/22/75/644832275.db2.gz PWKWNKITUZGJAX-QGZVFWFLSA-N 1 0 383.587 1.633 20 30 GDEDRO C[NH+]=C(NCCS(=O)(=O)c1ccc(Cl)cc1)N1CC[C@]2(CCOC2)C1 ZINC000179196440 644931576 /nfs/dbraw/zinc/93/15/76/644931576.db2.gz ZNGBOFUGLJTYOS-KRWDZBQOSA-N 1 0 385.917 1.802 20 30 GDEDRO C[NH+]=C(NC[C@H]1CCCS1)NCC1CCN(S(=O)(=O)C(F)F)CC1 ZINC000179187933 644931723 /nfs/dbraw/zinc/93/17/23/644931723.db2.gz UWGNLKJTTLULMA-GFCCVEGCSA-N 1 0 384.518 1.311 20 30 GDEDRO CC[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N1CCN(Cc2cccs2)CC1 ZINC000262170494 645124418 /nfs/dbraw/zinc/12/44/18/645124418.db2.gz CIRYOBHWXBCRHS-HNNXBMFYSA-N 1 0 384.571 1.266 20 30 GDEDRO CC[C@@H]1CN(C(NC[C@@H]2CCS(=O)(=O)C2)=[NH+]C[C@@H]2CCCO2)CCS1 ZINC000262334432 645128081 /nfs/dbraw/zinc/12/80/81/645128081.db2.gz BPLUYZLXEVLGPP-HRCADAONSA-N 1 0 389.587 1.373 20 30 GDEDRO Cc1ccc(Br)cc1NC(=O)CC[NH2+]C[C@@H](O)CN(C)CCC#N ZINC000570155712 651027067 /nfs/dbraw/zinc/02/70/67/651027067.db2.gz PEQZHFIIQOUVKL-OAHLLOKOSA-N 1 0 397.317 1.882 20 30 GDEDRO CN(C(=O)C(=O)Nc1ccc(C#N)c(Br)c1)[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000499928395 648095864 /nfs/dbraw/zinc/09/58/64/648095864.db2.gz ZWMOPWAMGIIVTP-CQSZACIVSA-N 1 0 391.269 1.954 20 30 GDEDRO C=CCN1CC[C@H]([N@H+](C)C[C@H](O)COc2ccc(Br)cc2)C1=O ZINC000499938579 648096138 /nfs/dbraw/zinc/09/61/38/648096138.db2.gz ZTYFXJPTGNFRBX-HOCLYGCPSA-N 1 0 383.286 1.908 20 30 GDEDRO N#Cc1cc(Br)ccc1N1CCC[C@@H](C(=O)N2CC[NH2+]CC2)C1 ZINC000574143250 651518801 /nfs/dbraw/zinc/51/88/01/651518801.db2.gz FVYUVVLUSACUNB-CYBMUJFWSA-N 1 0 377.286 1.969 20 30 GDEDRO N#Cc1ccc(OC[C@@H](O)C[NH2+]CCn2cc(Br)ccc2=O)cc1 ZINC000583317771 652034664 /nfs/dbraw/zinc/03/46/64/652034664.db2.gz XHFDGUFMKTXJKH-HNNXBMFYSA-N 1 0 392.253 1.512 20 30 GDEDRO COC1CC[NH+](CCNC(=O)COc2cccc(Br)c2C#N)CC1 ZINC000590674748 652139503 /nfs/dbraw/zinc/13/95/03/652139503.db2.gz CSAIJFGJZSQEDD-UHFFFAOYSA-N 1 0 396.285 1.927 20 30 GDEDRO C[N@@H+]1CC[C@@H](CNC(=O)C2CN(c3ccc(Br)cc3C#N)C2)C1 ZINC000592750897 652201376 /nfs/dbraw/zinc/20/13/76/652201376.db2.gz DVVAQFCJFNZTCU-LBPRGKRZSA-N 1 0 377.286 1.825 20 30 GDEDRO CC(C)(O)C[NH+]1CCN(C(=O)Cc2ccc(Br)cc2C#N)CC1 ZINC000593453337 652212677 /nfs/dbraw/zinc/21/26/77/652212677.db2.gz VKGKJAGKJOMXQM-UHFFFAOYSA-N 1 0 380.286 1.778 20 30 GDEDRO N#CCCCC[C@@H]([NH3+])C(=O)N1CCN(c2ccc(Br)cn2)CC1 ZINC000594440579 652284836 /nfs/dbraw/zinc/28/48/36/652284836.db2.gz GBQZLQLETMLNNV-CQSZACIVSA-N 1 0 380.290 1.904 20 30 GDEDRO N#CCCCC[C@@H]([NH3+])C(=O)N1CCNC(=O)[C@H]1c1ccc(Br)cc1 ZINC000594444742 652285468 /nfs/dbraw/zinc/28/54/68/652285468.db2.gz CHMBVVVHZXQTAQ-HUUCEWRRSA-N 1 0 393.285 1.860 20 30 GDEDRO CN(C(=O)[C@@H]([NH3+])CCCCC#N)[C@@H](C(N)=O)c1cccc(Br)c1 ZINC000594445865 652286203 /nfs/dbraw/zinc/28/62/03/652286203.db2.gz LQWHCBUJWCARFP-UONOGXRCSA-N 1 0 381.274 1.845 20 30 GDEDRO C[NH2+]CCOCCN(C)S(=O)(=O)c1ccc(C#N)c(Br)c1 ZINC000599109074 652478908 /nfs/dbraw/zinc/47/89/08/652478908.db2.gz ZOMYFOONFBFVCZ-UHFFFAOYSA-N 1 0 376.276 1.177 20 30 GDEDRO C=CCSCC[NH2+][C@@H](C)c1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1 ZINC000772953787 654576676 /nfs/dbraw/zinc/57/66/76/654576676.db2.gz MQNUAFVCVIJCMI-ZDUSSCGKSA-N 1 0 392.568 1.982 20 30 GDEDRO C=CC[C@H](CO)C[NH2+][C@H](C)c1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1 ZINC000775421824 654666155 /nfs/dbraw/zinc/66/61/55/654666155.db2.gz KTXFBAHOUXIMGJ-KGLIPLIRSA-N 1 0 390.527 1.247 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000785538125 654920530 /nfs/dbraw/zinc/92/05/30/654920530.db2.gz BYCKZDYOWIXKBV-UHFFFAOYSA-N 1 0 380.286 1.923 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)C(=O)NCc2ccc(Br)cc2F)CC1 ZINC000804892032 655002349 /nfs/dbraw/zinc/00/23/49/655002349.db2.gz LNTINRRKUPVFOR-UHFFFAOYSA-N 1 0 398.276 1.971 20 30 GDEDRO Cc1c(Br)cc(S(C)(=O)=O)cc1C(=O)N[C@@H]1C[NH2+]C[C@H]1C#N ZINC000834483907 655069851 /nfs/dbraw/zinc/06/98/51/655069851.db2.gz AZCCNLPJTCRQAN-NOZJJQNGSA-N 1 0 386.271 1.002 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)[C@@H]1CCN(c2ccccc2Br)C1=O ZINC000834499122 655070616 /nfs/dbraw/zinc/07/06/16/655070616.db2.gz FCZZOZAIYUABMN-MDZLAQPJSA-N 1 0 377.242 1.030 20 30 GDEDRO CCc1nc(C(=O)N[C@@H]2C[NH2+]C[C@H]2C#N)nn1-c1c(Cl)cccc1Cl ZINC000834495609 655070676 /nfs/dbraw/zinc/07/06/76/655070676.db2.gz WUMRVCKWCIJQES-BXKDBHETSA-N 1 0 379.251 1.978 20 30 GDEDRO CCc1nc(C(=O)N[C@H]2C[NH2+]C[C@@H]2C#N)nn1-c1c(Cl)cccc1Cl ZINC000834495612 655070736 /nfs/dbraw/zinc/07/07/36/655070736.db2.gz WUMRVCKWCIJQES-CABZTGNLSA-N 1 0 379.251 1.978 20 30 GDEDRO COC(=O)c1cc(F)c(Br)cc1NC(=O)N[C@@H]1C[NH2+]C[C@H]1C#N ZINC000841224744 655315593 /nfs/dbraw/zinc/31/55/93/655315593.db2.gz VFHOHDWZVLIOHY-JMCQJSRRSA-N 1 0 385.193 1.608 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)Nc1ccn(-c2ccc(Br)cc2)n1 ZINC000841253753 655317415 /nfs/dbraw/zinc/31/74/15/655317415.db2.gz BZXSWRQTYUCICM-MFKMUULPSA-N 1 0 375.230 1.868 20 30 GDEDRO C=CCN1C(=S)N=NC1c1sc(NC(=O)COC2(C)C[NH2+]C2)nc1C ZINC000843372452 655393737 /nfs/dbraw/zinc/39/37/37/655393737.db2.gz XJIWWSXMVJXHPM-UHFFFAOYSA-N 1 0 380.499 1.502 20 30 GDEDRO C=CCNC(=[NH2+])NCCNS(=O)(=O)c1cc(C)ccc1Br ZINC000849049690 655517029 /nfs/dbraw/zinc/51/70/29/655517029.db2.gz KHZTWJAVZZVRKY-UHFFFAOYSA-N 1 0 375.292 1.336 20 30 GDEDRO C=CCOCCC[NH2+][C@@H](C)c1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1 ZINC000850533445 655557347 /nfs/dbraw/zinc/55/73/47/655557347.db2.gz YWLNZFCPAMDXSD-AWEZNQCLSA-N 1 0 390.527 1.656 20 30 GDEDRO C=CCC[C@@H](O)C[NH+]1CCC(n2nncc2I)CC1 ZINC000852532876 655617478 /nfs/dbraw/zinc/61/74/78/655617478.db2.gz RLBUGKGTQYASIP-GFCCVEGCSA-N 1 0 376.242 1.847 20 30 GDEDRO C#CCN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(CCNC(C)=O)s1 ZINC000922023615 656442676 /nfs/dbraw/zinc/44/26/76/656442676.db2.gz JQTVPFIUSSPFEN-UHFFFAOYSA-N 1 0 383.539 1.145 20 30 GDEDRO C=C(Cl)C[C@@H]([NH3+])C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000876558593 656614094 /nfs/dbraw/zinc/61/40/94/656614094.db2.gz UPGKLSBZFSMUKY-SNVBAGLBSA-N 1 0 398.337 1.704 20 30 GDEDRO C[C@H]1CN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC[C@@H]1C[NH3+] ZINC000927891087 656851891 /nfs/dbraw/zinc/85/18/91/656851891.db2.gz LVXFDCVGEBLWGD-WDEREUQCSA-N 1 0 379.258 1.703 20 30 GDEDRO CN1CCN(C(=O)Nc2ccc(Br)c(C#N)n2)CC[N@H+](C)CC1 ZINC000932158653 657153865 /nfs/dbraw/zinc/15/38/65/657153865.db2.gz MXWYSRLZPCOFOV-UHFFFAOYSA-N 1 0 381.278 1.427 20 30 GDEDRO C[NH+]1CCN(c2ccc(CNS(=O)(=O)c3ccsc3C#N)cc2)CC1 ZINC000882663547 657182961 /nfs/dbraw/zinc/18/29/61/657182961.db2.gz ZVLAAJVOHQCVIJ-UHFFFAOYSA-N 1 0 376.507 1.850 20 30 GDEDRO C[N@@H+]1CCN(CCNC(=O)Nc2ccc(Br)c(C#N)n2)CC1(C)C ZINC000883106861 657271618 /nfs/dbraw/zinc/27/16/18/657271618.db2.gz GYXKSQGOLMXTHY-UHFFFAOYSA-N 1 0 395.305 1.863 20 30 GDEDRO C[C@@H]1CN(C(=O)Nc2ccc(Br)c(C#N)n2)C[C@H](C)N1CCO ZINC000883112093 657272440 /nfs/dbraw/zinc/27/24/40/657272440.db2.gz ZNMURQJBHVITNC-PHIMTYICSA-N 1 0 382.262 1.635 20 30 GDEDRO C#CCN1CCC[C@H]([NH2+]Cc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2Cl)C1 ZINC000886213440 657625949 /nfs/dbraw/zinc/62/59/49/657625949.db2.gz SVAFPFMRVGZRPJ-GJZGRUSLSA-N 1 0 384.933 1.392 20 30 GDEDRO C=CCC[C@@H]([NH2+]CCS(=O)(=O)N=S(C)(C)=O)[C@H]1Cc2ccccc2O1 ZINC000903227064 659305729 /nfs/dbraw/zinc/30/57/29/659305729.db2.gz RKSMWGQDSKHEFW-NVXWUHKLSA-N 1 0 386.539 1.972 20 30 GDEDRO C#CC[NH+]1CCC(NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)CC1 ZINC000905656963 659472205 /nfs/dbraw/zinc/47/22/05/659472205.db2.gz VEFZFOPUPYSSNJ-UHFFFAOYSA-N 1 0 380.539 1.321 20 30 GDEDRO C[NH+](C)C[C@H]1CN(S(=O)(=O)c2ccc(Br)c(C#N)c2)CCO1 ZINC000906953316 659626950 /nfs/dbraw/zinc/62/69/50/659626950.db2.gz OOMDAKZBSLYVNP-LBPRGKRZSA-N 1 0 388.287 1.272 20 30 GDEDRO N#Cc1sc2ccccc2c1S(=O)(=O)N1C[C@@H]2CCC[N@H+]2C[C@@H]1CO ZINC000907331708 659729004 /nfs/dbraw/zinc/72/90/04/659729004.db2.gz DBTXNSIWGRIMAW-QWHCGFSZSA-N 1 0 377.491 1.603 20 30 GDEDRO COc1c[nH+]ccc1N1CCN(S(=O)(=O)Cc2csc(C#N)c2)CC1 ZINC000915163603 660162515 /nfs/dbraw/zinc/16/25/15/660162515.db2.gz FWIRIVNQLAYZJB-UHFFFAOYSA-N 1 0 378.479 1.675 20 30 GDEDRO CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1CCOCC12C[NH2+]C2 ZINC001164404260 718860528 /nfs/dbraw/zinc/86/05/28/718860528.db2.gz PASGSPVJHANBIY-UHFFFAOYSA-N 1 0 386.786 1.507 20 30 GDEDRO Cc1nc(N2CCc3c(nnn3C)[C@H]2COCC[NH+]2CCCC2)ccc1C#N ZINC001164715659 720189035 /nfs/dbraw/zinc/18/90/35/720189035.db2.gz MABYWPHDLQAVRK-GOSISDBHSA-N 1 0 381.484 1.606 20 30 GDEDRO C[NH+]1CCC(CN2C(=O)CC[C@@H]3[C@H]2CCN3c2ncc([N+](=O)[O-])cc2C#N)CC1 ZINC001164818969 720312623 /nfs/dbraw/zinc/31/26/23/720312623.db2.gz CDTDQYLHQPWXFQ-QZTJIDSGSA-N 1 0 398.467 1.773 20 30 GDEDRO N#Cc1cc(Cl)nnc1N1CC[C@@H]2[C@H](C[C@H](Cn3cncn3)[N@@H+]2CC2CC2)C1 ZINC001164741281 720818391 /nfs/dbraw/zinc/81/83/91/720818391.db2.gz NCLPMWOWGMCBJF-BRWVUGGUSA-N 1 0 398.902 1.973 20 30 GDEDRO CN(C)C(=O)C[N@@H+]1CCOCC2(CCN(c3ccc4c(C#N)c[nH]c4n3)CC2)C1 ZINC001164875607 721275432 /nfs/dbraw/zinc/27/54/32/721275432.db2.gz XQFZRIPKEBGYKI-UHFFFAOYSA-N 1 0 396.495 1.442 20 30 GDEDRO COc1cc(C#N)nc(N2CC[C@@]3(C2)CCC[C@H](C[NH+]2CCN(C)CC2)O3)c1 ZINC001164890419 721415601 /nfs/dbraw/zinc/41/56/01/721415601.db2.gz SNPKLOZLGYNZIO-WIYYLYMNSA-N 1 0 385.512 1.727 20 30 GDEDRO C[NH+]1CCN(Cc2cn3c(n2)CN(c2nc(Cl)c(F)cc2C#N)CC3)CC1 ZINC001164794911 721508280 /nfs/dbraw/zinc/50/82/80/721508280.db2.gz FUROSQDTHJBQGQ-UHFFFAOYSA-N 1 0 389.866 1.710 20 30 GDEDRO N#Cc1c[nH]c(C(=O)N[C@@H]2CCC[C@@H]([NH2+]Cc3ccc(-c4nn[nH]n4)cc3)C2)c1 ZINC001571299812 946262390 /nfs/dbraw/zinc/26/23/90/946262390.db2.gz VIZUFOLNBDYMNA-IAGOWNOFSA-N 1 0 390.451 1.897 20 30 GDEDRO COc1ccc(C[NH2+][C@H]2C[C@H](NC(=O)c3c[nH]c(-c4nn[nH]n4)c3)C2)cc1C#N ZINC001571309824 946455801 /nfs/dbraw/zinc/45/58/01/946455801.db2.gz LXAARUZCTUVKNS-SHTZXODSSA-N 1 0 392.423 1.126 20 30 GDEDRO C#CCCCCC(=O)NC[C@@H]1CN(c2cc(C)[nH+]cc2-c2nn[nH]n2)CCO1 ZINC001573282738 946697126 /nfs/dbraw/zinc/69/71/26/946697126.db2.gz NQBWBQWGXUUGJX-OAHLLOKOSA-N 1 0 383.456 1.085 20 30 GDEDRO C#CCCCC(=O)NC[C@H]1CC[N@@H+](Cc2ccc(OC)c(-c3nn[nH]n3)c2)C1 ZINC001573284063 946735241 /nfs/dbraw/zinc/73/52/41/946735241.db2.gz QIPLYIPPBRYADC-MRXNPFEDSA-N 1 0 382.468 1.617 20 30 GDEDRO C#CCO[C@H](C)C(=O)N[C@@](C)(C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1)C1CC1 ZINC001573285237 946772570 /nfs/dbraw/zinc/77/25/70/946772570.db2.gz FUNHQDGWGKHSQR-VLIAUNLRSA-N 1 0 382.468 1.280 20 30 GDEDRO C#CCO[C@H](C)C(=O)NC[C@@H]1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573286847 946821193 /nfs/dbraw/zinc/82/11/93/946821193.db2.gz JBYDAMBTYPUQPS-KGLIPLIRSA-N 1 0 388.497 1.295 20 30 GDEDRO C#Cc1ccc(C(=O)NCC2([NH2+]Cc3ccc(-c4nn[nH]n4)cc3)CCC2)nc1 ZINC001573288061 946854477 /nfs/dbraw/zinc/85/44/77/946854477.db2.gz MJVZDDOBBMDOMH-UHFFFAOYSA-N 1 0 387.447 1.685 20 30 GDEDRO C#Cc1ccc(C(=O)N[C@@H]2CCC[C@H]2CNc2cc[nH+]cc2-c2nn[nH]n2)nc1 ZINC001573288502 946867134 /nfs/dbraw/zinc/86/71/34/946867134.db2.gz REBRLAWUDXWULP-GOEBONIOSA-N 1 0 388.435 1.071 20 30 GDEDRO C#Cc1cncc(C(=O)NCC2([NH2+]Cc3ccc(F)c(-c4nn[nH]n4)c3)CC2)c1 ZINC001573291275 946917134 /nfs/dbraw/zinc/91/71/34/946917134.db2.gz ARCSLXNXBJPYOV-UHFFFAOYSA-N 1 0 391.410 1.434 20 30 GDEDRO C#Cc1cncc(C(=O)N2CCC([NH2+]Cc3ccc(-c4nn[nH]n4)cc3)CC2)c1 ZINC001573292004 946927147 /nfs/dbraw/zinc/92/71/47/946927147.db2.gz MMVACSPRNPTXJN-UHFFFAOYSA-N 1 0 387.447 1.637 20 30 GDEDRO C=C(Cl)C[NH2+][C@@H]1CCC[C@H]2CN(C(=O)c3cc(-c4nn[nH]n4)c[nH]3)C[C@H]21 ZINC001573295899 947031105 /nfs/dbraw/zinc/03/11/05/947031105.db2.gz WGSONNGXJRAGDS-IACUBPJLSA-N 1 0 375.864 1.778 20 30 GDEDRO C[C@@H](C#N)C(=O)N1C[C@H]2C[N@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C[C@@]2(C)C1 ZINC001573571082 947100694 /nfs/dbraw/zinc/10/06/94/947100694.db2.gz YYIITNSPNDJMFA-CFZJUORYSA-N 1 0 383.431 1.446 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@@]12CCC[C@H]1[N@H+](Cc1ccc(-c3nn[nH]n3)cc1F)CC2 ZINC001573572041 947108136 /nfs/dbraw/zinc/10/81/36/947108136.db2.gz DHSIRPULNFDWME-SMNXXWJPSA-N 1 0 383.431 1.779 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@]12CCC[C@@H]1[N@H+](Cc1ccc(-c3nn[nH]n3)cc1F)CC2 ZINC001573572039 947109537 /nfs/dbraw/zinc/10/95/37/947109537.db2.gz DHSIRPULNFDWME-GFJSAUFNSA-N 1 0 383.431 1.779 20 30 GDEDRO C[C@@H](C#N)C(=O)N[C@H]1CC12CC[NH+](Cc1ccc(F)c(-c3nn[nH]n3)c1)CC2 ZINC001573575338 947136265 /nfs/dbraw/zinc/13/62/65/947136265.db2.gz XILRVQPCFZVHFM-LRDDRELGSA-N 1 0 383.431 1.636 20 30 GDEDRO C=CC(C)(C)C(=O)NCC[NH+]1CCC(Nc2ncccc2-c2nn[nH]n2)CC1 ZINC001573304846 947142908 /nfs/dbraw/zinc/14/29/08/947142908.db2.gz HUKQYIDRSGMJJW-UHFFFAOYSA-N 1 0 384.488 1.466 20 30 GDEDRO C[C@H](C#N)C(=O)NCC1(C)CC[NH+](Cc2cc(-c3nn[nH]n3)ccc2F)CC1 ZINC001573576024 947148655 /nfs/dbraw/zinc/14/86/55/947148655.db2.gz CQSULARAMZBUEX-CYBMUJFWSA-N 1 0 385.447 1.884 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N1CC[C@@H](C[N@@H+](C)Cc2ccccc2-c2nn[nH]n2)C1 ZINC001573309131 947191416 /nfs/dbraw/zinc/19/14/16/947191416.db2.gz CXGDNYQTMAYBIH-MGPUTAFESA-N 1 0 384.484 1.474 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N1CCC[C@H]([NH2+]Cc2cc(F)ccc2-c2nn[nH]n2)C1 ZINC001573310021 947215005 /nfs/dbraw/zinc/21/50/05/947215005.db2.gz RAJBUBDDJPBXIE-HNAYVOBHSA-N 1 0 388.447 1.414 20 30 GDEDRO C[C@@H](C#N)C(=O)NC[C@]12CCC[C@H]1[N@H+](Cc1ccccc1-c1nn[nH]n1)CC2 ZINC001573584785 947234344 /nfs/dbraw/zinc/23/43/44/947234344.db2.gz DYVXZACNJWVSEV-JNAXZKDPSA-N 1 0 379.468 1.887 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@]12CCC[C@H]1C[N@H+](Cc1cc(-c3nn[nH]n3)ccc1F)C2 ZINC001573587270 947303440 /nfs/dbraw/zinc/30/34/40/947303440.db2.gz YWSZKXVKDIANHC-YFROIQMUSA-N 1 0 383.431 1.636 20 30 GDEDRO C=CCCOCC(=O)N[C@]1(C)CC[N@H+](Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573336046 947497939 /nfs/dbraw/zinc/49/79/39/947497939.db2.gz HKJIVNONZJPCFD-QGZVFWFLSA-N 1 0 376.486 1.602 20 30 GDEDRO C=CCCO[C@H](C)C(=O)N[C@H](C)C1C[NH+](Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573337449 947519630 /nfs/dbraw/zinc/51/96/30/947519630.db2.gz XVEDSZMQKICKBY-CHWSQXEVSA-N 1 0 390.513 1.846 20 30 GDEDRO C=CCOCC(=O)N1CC[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccc(-c2nn[nH]n2)s1 ZINC001573343332 947558235 /nfs/dbraw/zinc/55/82/35/947558235.db2.gz NBHABYOKPFLOAF-KGLIPLIRSA-N 1 0 388.497 1.696 20 30 GDEDRO C=CCOCC[N@@H+]1CCC[C@]2(CCN(C(=O)c3c[nH]c(-c4nn[nH]n4)c3)C2)C1 ZINC001573347669 947575041 /nfs/dbraw/zinc/57/50/41/947575041.db2.gz GICGBSIVZYRNPV-IBGZPJMESA-N 1 0 385.472 1.326 20 30 GDEDRO C=CCOCC[NH2+]C1C[C@H]2CCC[C@@H](C1)N2C(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001573347702 947577480 /nfs/dbraw/zinc/57/74/80/947577480.db2.gz GUIVJXZBQITNRA-GOOCMWNKSA-N 1 0 385.472 1.513 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H]1C[C@H]2CC[C@@H]1[N@@H+]2Cc1cccc(-c2nn[nH]n2)c1 ZINC001573351399 947614821 /nfs/dbraw/zinc/61/48/21/947614821.db2.gz MPESXTUFODOPLH-QQXKLLMISA-N 1 0 394.479 1.679 20 30 GDEDRO C[C@H](CNC(=O)c1c[nH]c(C#N)c1)[N@H+](C)Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001574982579 950171811 /nfs/dbraw/zinc/17/18/11/950171811.db2.gz DSIDNIFYTICEEG-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO CC(C)C[C@H](CNc1cc[nH+]cc1-c1nn[nH]n1)NC(=O)c1cc(C#N)c[nH]1 ZINC001574159921 950325330 /nfs/dbraw/zinc/32/53/30/950325330.db2.gz ZUCMJMQFMPSEAU-CYBMUJFWSA-N 1 0 379.428 1.140 20 30 GDEDRO C[C@@H]1[C@H]([NH2+]Cc2cccc(-c3nn[nH]n3)c2)CCN1C(=O)c1ccc(C#N)[nH]1 ZINC001575908482 950366451 /nfs/dbraw/zinc/36/64/51/950366451.db2.gz CFKHZJXXYGOCIO-MLGOLLRUSA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@@H](CN(C)C(=O)c1ccc(-c2nn[nH]n2)[nH]1)[NH2+]Cc1ccc(F)c(C#N)c1 ZINC001574753621 950530571 /nfs/dbraw/zinc/53/05/71/950530571.db2.gz FSKJVUNAAAHGBA-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H](C[NH2+]Cc1cc(F)ccc1-c1nn[nH]n1)N(C)C(=O)c1cc(C#N)c[nH]1 ZINC001575079465 951692249 /nfs/dbraw/zinc/69/22/49/951692249.db2.gz FEHMPIBYHDIRKE-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@H](CNC(=O)c1ccc(-c2nn[nH]n2)[nH]1)C[NH2+]Cc1cc(F)ccc1C#N ZINC001575081220 951721434 /nfs/dbraw/zinc/72/14/34/951721434.db2.gz QDDHILJSWCTDMV-LLVKDONJSA-N 1 0 382.403 1.361 20 30 GDEDRO C[C@@H](C[NH2+]Cc1ccc(C#N)c(F)c1)N(C)C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001575102370 951867788 /nfs/dbraw/zinc/86/77/88/951867788.db2.gz MAMBILOWFDFISP-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H](CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1)C[NH2+]Cc1ccc(C#N)cc1F ZINC001575103053 951873429 /nfs/dbraw/zinc/87/34/29/951873429.db2.gz RNDPWBRZPQTGKH-NSHDSACASA-N 1 0 382.403 1.361 20 30 GDEDRO C[C@H](C[NH2+]Cc1ccc(C#N)cc1F)N(C)C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001575103652 951877862 /nfs/dbraw/zinc/87/78/62/951877862.db2.gz UZBRENUOOWHYGF-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@@](C[NH2+]Cc1ccccc1-c1nn[nH]n1)(NC(=O)c1ccc(C#N)[nH]1)C1CC1 ZINC001575113975 951951611 /nfs/dbraw/zinc/95/16/11/951951611.db2.gz JPGWVSZLMPMEGS-FQEVSTJZSA-N 1 0 390.451 1.755 20 30 GDEDRO C=C(Cl)C[N@@H+]1CCC2(C1)CCN(C(=O)c1cc(-c3nn[nH]n3)c[nH]1)CC2 ZINC001571120190 952500433 /nfs/dbraw/zinc/50/04/33/952500433.db2.gz JAKAYIJIGNJXMX-UHFFFAOYSA-N 1 0 375.864 1.875 20 30 GDEDRO C[N@H+](Cc1ccc(C#N)cc1)[C@@H]1CCN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001571121365 952519145 /nfs/dbraw/zinc/51/91/45/952519145.db2.gz ZTHFRXBLYXSVTH-MRXNPFEDSA-N 1 0 376.424 1.413 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC2(CC[N@H+](Cc3cccc(-c4nn[nH]n4)c3)C2)CC1 ZINC001571151143 952673828 /nfs/dbraw/zinc/67/38/28/952673828.db2.gz MIYGJYQOCVMCOQ-HNNXBMFYSA-N 1 0 379.468 1.841 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)c2sccc2S(=O)(=O)N2CCCC2)CC1 ZINC000171721134 530602077 /nfs/dbraw/zinc/60/20/77/530602077.db2.gz JKQYPGUUVXYWDU-UHFFFAOYSA-N 1 0 383.539 1.913 20 30 GDEDRO CN(CCN(C)S(=O)(=O)c1ccc(Cl)cc1C#N)C1CC[NH+](C)CC1 ZINC000181063048 530777687 /nfs/dbraw/zinc/77/76/87/530777687.db2.gz DYPNXPWJLXFBEG-UHFFFAOYSA-N 1 0 384.933 1.858 20 30 GDEDRO CC(C)[C@H](CNS(=O)(=O)c1ccc(Cl)c(C#N)c1)N1CC[NH+](C)CC1 ZINC000071972390 530805124 /nfs/dbraw/zinc/80/51/24/530805124.db2.gz QWAULSLMRIKYPH-KRWDZBQOSA-N 1 0 384.933 1.762 20 30 GDEDRO CC(C)[C@H](CNS(=O)(=O)c1cc(C#N)ccc1Cl)N1CC[NH+](C)CC1 ZINC000184927151 530833758 /nfs/dbraw/zinc/83/37/58/530833758.db2.gz QRFRBTFVQDQNRN-INIZCTEOSA-N 1 0 384.933 1.762 20 30 GDEDRO C[C@H](C[S@@](C)=O)N(C)CC(=O)N1CCN([C@H](C#N)c2cccs2)CC1 ZINC000248628976 531079804 /nfs/dbraw/zinc/07/98/04/531079804.db2.gz QZMQJENTZQZYFN-KDCSIKNMSA-N 1 0 382.555 1.156 20 30 GDEDRO Cc1ccc(CNC(NC[C@H]2CCS(=O)(=O)C2)=[NH+]C2CCOCC2)s1 ZINC000262437031 531120267 /nfs/dbraw/zinc/12/02/67/531120267.db2.gz UAPMQVARVBYPIV-CQSZACIVSA-N 1 0 385.555 1.705 20 30 GDEDRO C[NH+]=C(NCc1ccccn1)NCC1CCN(S(=O)(=O)C(F)F)CC1 ZINC000263077634 531138162 /nfs/dbraw/zinc/13/81/62/531138162.db2.gz KRGXROHSALSZGH-UHFFFAOYSA-N 1 0 375.445 1.011 20 30 GDEDRO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)NCc1ccc(C)s1 ZINC000152146065 531147137 /nfs/dbraw/zinc/14/71/37/531147137.db2.gz LCAIVJXGXYMISV-UHFFFAOYSA-N 1 0 376.573 1.100 20 30 GDEDRO COCCN(CCC#N)S(=O)(=O)NC[C@@H](c1cccs1)[NH+]1CCCC1 ZINC000409531741 531256340 /nfs/dbraw/zinc/25/63/40/531256340.db2.gz XQFYCRLJCJJNLM-HNNXBMFYSA-N 1 0 386.543 1.581 20 30 GDEDRO COCC[N@@H+]1CC[C@@H](NC(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C1 ZINC000293265439 531411012 /nfs/dbraw/zinc/41/10/12/531411012.db2.gz DQJSPQLPPDNWGX-CYBMUJFWSA-N 1 0 395.257 1.096 20 30 GDEDRO N#Cc1ccc(OCC(=O)N[C@H](CO)C[NH+]2CCCCC2)cc1Br ZINC000413799202 531418615 /nfs/dbraw/zinc/41/86/15/531418615.db2.gz NFFIUURORXAOIG-AWEZNQCLSA-N 1 0 396.285 1.663 20 30 GDEDRO C[C@@H](NC(=O)C(=O)Nc1ccc(C#N)c(Br)c1)[C@H]1CCC[NH2+]C1 ZINC000415347346 531477314 /nfs/dbraw/zinc/47/73/14/531477314.db2.gz ITYSMTBZWHORDJ-PWSUYJOCSA-N 1 0 379.258 1.764 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)Cc1cc2c(cc1Br)OCCO2 ZINC000294032218 531458374 /nfs/dbraw/zinc/45/83/74/531458374.db2.gz ROSIGNNOPXPJEF-UHFFFAOYSA-N 1 0 381.270 1.834 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2CCC3(C2)CC[NH2+]CC3)ccc1Br ZINC000415554628 531494386 /nfs/dbraw/zinc/49/43/86/531494386.db2.gz PVKUGLVGRJRLQZ-UHFFFAOYSA-N 1 0 391.269 1.861 20 30 GDEDRO N#CCNC(=O)C[N@H+]1CC[C@H](Cc2cccc(I)c2)C1 ZINC000451191122 531565640 /nfs/dbraw/zinc/56/56/40/531565640.db2.gz MHAZFCOCGHIIPE-CYBMUJFWSA-N 1 0 383.233 1.795 20 30 GDEDRO C[NH+]1CCC(O)(CNS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)CC1 ZINC000269736112 531730379 /nfs/dbraw/zinc/73/03/79/531730379.db2.gz DCPRZFVKZBXQJV-UHFFFAOYSA-N 1 0 377.388 1.312 20 30 GDEDRO Cc1ncc(Br)cc1NC(=O)C(=O)N(CCC#N)CCC[NH+](C)C ZINC000453715899 531826013 /nfs/dbraw/zinc/82/60/13/531826013.db2.gz YNMRMQRXUZDGFA-UHFFFAOYSA-N 1 0 396.289 1.785 20 30 GDEDRO CN(CC[NH+]1CCCC1)C(=O)C(=O)Nc1cccc(C#N)c1Br ZINC000419699571 531959717 /nfs/dbraw/zinc/95/97/17/531959717.db2.gz WLNJRJDOGRQGSO-UHFFFAOYSA-N 1 0 379.258 1.813 20 30 GDEDRO COc1ccc(CNC(=[NH2+])NCCn2cc(Br)cn2)cc1OC ZINC000284992282 532016614 /nfs/dbraw/zinc/01/66/14/532016614.db2.gz HNBBMSOHFFLMSG-UHFFFAOYSA-N 1 0 382.262 1.767 20 30 GDEDRO N#Cc1ccc(OC[C@@H](O)C[NH2+]CCCn2cc(Br)cn2)cc1 ZINC000323915920 532072829 /nfs/dbraw/zinc/07/28/29/532072829.db2.gz LACLCRAAJVMUBU-HNNXBMFYSA-N 1 0 379.258 1.937 20 30 GDEDRO Cc1c(NC(=O)C(=O)N2CC[C@@H](C[NH+](C)C)C2)ccc(Br)c1C#N ZINC000425745435 532148769 /nfs/dbraw/zinc/14/87/69/532148769.db2.gz QGXPGWNYTHEOKR-LBPRGKRZSA-N 1 0 393.285 1.978 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2C[C@H]3CC[NH2+]C[C@H]3C2)ccc1Br ZINC000332362855 532182424 /nfs/dbraw/zinc/18/24/24/532182424.db2.gz XHSVNLSSLZNNJK-PWSUYJOCSA-N 1 0 377.242 1.327 20 30 GDEDRO C[N@H+]1CC=C(CNC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CC1 ZINC000288156370 532268257 /nfs/dbraw/zinc/26/82/57/532268257.db2.gz RFMUVAFHKBEHAE-UHFFFAOYSA-N 1 0 377.242 1.637 20 30 GDEDRO C[N@@H+]1CC[C@@H]2CCN(C(=O)C(=O)Nc3ccc(C#N)c(Br)c3)[C@H]2C1 ZINC000288254197 532276851 /nfs/dbraw/zinc/27/68/51/532276851.db2.gz WMSFADYEYZFLHP-ABAIWWIYSA-N 1 0 391.269 1.812 20 30 GDEDRO C[C@H]1C[N@@H+](C2CC2)C[C@H]1NC(=O)C(=O)Nc1ccc(C#N)c(Br)c1 ZINC000288627996 532299762 /nfs/dbraw/zinc/29/97/62/532299762.db2.gz DULXUSRVVMHPIZ-ZUZCIYMTSA-N 1 0 391.269 1.858 20 30 GDEDRO N#CC1(C(=O)N2CCC[N@H+](Cc3ccc(-c4nn[nH]n4)cc3)CC2)CCOCC1 ZINC000737674211 598582357 /nfs/dbraw/zinc/58/23/57/598582357.db2.gz GXGGFYYQSMVKKT-UHFFFAOYSA-N 1 0 395.467 1.221 20 30 GDEDRO C#CC[C@@H]([NH2+]CCS(=O)(=O)c1ccc(-c2nn[nH]n2)cc1)c1ccccc1 ZINC000823838331 608517088 /nfs/dbraw/zinc/51/70/88/608517088.db2.gz 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N#C[C@H]1C[NH2+]C[C@@H]1NC(=O)c1ccc(I)cc1Cl ZINC000834493240 655070388 /nfs/dbraw/zinc/07/03/88/655070388.db2.gz CAMFLHBJNIABQU-CPCISQLKSA-N 1 0 375.597 1.786 20 30 GDEDRO CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H]2C[NH2+]C[C@H]2C#N)c1 ZINC000834505384 655071214 /nfs/dbraw/zinc/07/12/14/655071214.db2.gz KHJHPSGZCWXERE-IAQYHMDHSA-N 1 0 384.889 1.212 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)[C@@H]1CCCN1C(=O)c1ccc(Cl)c(Cl)c1 ZINC000834517007 655071413 /nfs/dbraw/zinc/07/14/13/655071413.db2.gz ORXUHYPJKGSEGT-DFBGVHRSSA-N 1 0 381.263 1.826 20 30 GDEDRO CC(=NN[C@@H]1CCSC1)c1ccc(S(=O)(=O)NCCC[NH+](C)C)cc1 ZINC000808003309 655095484 /nfs/dbraw/zinc/09/54/84/655095484.db2.gz WQGFSLOYPMPVGP-MRXNPFEDSA-N 1 0 384.571 1.736 20 30 GDEDRO C#C[C@@H](NC(=O)NC[C@@H]1C[N@@H+](C)CCN1C)c1ccc(Br)cc1 ZINC000836296341 655138698 /nfs/dbraw/zinc/13/86/98/655138698.db2.gz BTUOWUXTJICUPK-HZPDHXFCSA-N 1 0 379.302 1.668 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@H]1NC(=O)Nc1cnn(-c2ccccc2Br)c1 ZINC000841161156 655311399 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N#C[C@H]1C[NH2+]C[C@@H]1NC(=O)CCC(=O)c1ccc(I)cc1 ZINC000843461232 655395404 /nfs/dbraw/zinc/39/54/04/655395404.db2.gz KNXXSGQPOSDHGE-AAEUAGOBSA-N 1 0 397.216 1.482 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[N@@H+](C)C[C@@H]2C(C)C)s1 ZINC000820172468 655404258 /nfs/dbraw/zinc/40/42/58/655404258.db2.gz VWHVIIOQTSYGKN-OAHLLOKOSA-N 1 0 385.555 1.554 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N(C)[C@@H]2CC[N@@H+](C)C[C@@H]2C)s1 ZINC000820231773 655405437 /nfs/dbraw/zinc/40/54/37/655405437.db2.gz HVVKKXKBCGPZRW-DZGCQCFKSA-N 1 0 385.555 1.554 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)NC[C@@H]2CCCC[N@@H+](C)C2)s1 ZINC000824910057 655482082 /nfs/dbraw/zinc/48/20/82/655482082.db2.gz DIAYKXKKNLHDTN-AWEZNQCLSA-N 1 0 385.555 1.603 20 30 GDEDRO C[NH+]=C(NCCN1CCOCC1)NC[C@H](C)Oc1ccc(Br)cc1 ZINC000849087348 655517186 /nfs/dbraw/zinc/51/71/86/655517186.db2.gz AMQFSDMRBHCXQB-AWEZNQCLSA-N 1 0 399.333 1.714 20 30 GDEDRO C[NH+]=C(NCCCNS(=O)(=O)c1ccccc1Cl)NCc1ccco1 ZINC000849076124 655517200 /nfs/dbraw/zinc/51/72/00/655517200.db2.gz WESWZIZKLKTYHE-UHFFFAOYSA-N 1 0 384.889 1.967 20 30 GDEDRO C[NH+]=C(NCCN1CCOCC1)NC[C@@H](O)c1c(Cl)cccc1Cl ZINC000849088031 655517275 /nfs/dbraw/zinc/51/72/75/655517275.db2.gz PPIRMTXGHHIHGV-CQSZACIVSA-N 1 0 375.300 1.524 20 30 GDEDRO Cn1ncc(I)c1C[NH2+]C[C@H](O)c1ccc(C#N)cc1 ZINC000872243308 656321492 /nfs/dbraw/zinc/32/14/92/656321492.db2.gz WEZZEFOWLMDBDM-AWEZNQCLSA-N 1 0 382.205 1.720 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)NCC[NH+]2CCC(C)CC2)s1 ZINC000874036530 656438291 /nfs/dbraw/zinc/43/82/91/656438291.db2.gz HOCOPFKKWIGQRG-UHFFFAOYSA-N 1 0 385.555 1.603 20 30 GDEDRO C#CCN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(Cl)nc1C(=O)OC ZINC000922025338 656443137 /nfs/dbraw/zinc/44/31/37/656443137.db2.gz YLLRJHZCNPWGPT-UHFFFAOYSA-N 1 0 385.873 1.240 20 30 GDEDRO C=C(Cl)C[C@H]([NH3+])C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000876558592 656613983 /nfs/dbraw/zinc/61/39/83/656613983.db2.gz UPGKLSBZFSMUKY-JTQLQIEISA-N 1 0 398.337 1.704 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N(CCC)C2CC[NH2+]CC2)s1 ZINC000876706858 656625552 /nfs/dbraw/zinc/62/55/52/656625552.db2.gz IXQPNJYOQPWZFT-UHFFFAOYSA-N 1 0 385.555 1.746 20 30 GDEDRO C#CCC[NH+]1CCC(NC(=O)Cc2csc(S[C@@H](C)C(N)=O)n2)CC1 ZINC000878926942 656759645 /nfs/dbraw/zinc/75/96/45/656759645.db2.gz QSXJZQZRBCWWQG-LBPRGKRZSA-N 1 0 380.539 1.255 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)Cc2csc(S[C@H](CC)C(N)=O)n2)CC1 ZINC000928661062 656921060 /nfs/dbraw/zinc/92/10/60/656921060.db2.gz XSWOTNLMVBNQFZ-CQSZACIVSA-N 1 0 380.539 1.255 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)CC1 ZINC000928658818 656921180 /nfs/dbraw/zinc/92/11/80/656921180.db2.gz TUYCWAPIKFCSQZ-UHFFFAOYSA-N 1 0 383.901 1.418 20 30 GDEDRO N#Cc1ccc(C[NH+]2CCC3(CC2)C[C@@H](O)CNC3=O)c(Br)c1 ZINC000932832927 657226437 /nfs/dbraw/zinc/22/64/37/657226437.db2.gz MBUQXMXFYNOLAW-CQSZACIVSA-N 1 0 378.270 1.784 20 30 GDEDRO C#CCN1CCC[C@@H]([NH2+]Cc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2Cl)C1 ZINC000886213439 657625934 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C=C(CC[NH+](C)C)C(=O)N1CCNC(=O)[C@H]1c1ccc(Br)cc1 ZINC000907921598 659844923 /nfs/dbraw/zinc/84/49/23/659844923.db2.gz KDKBFALHXFDWAM-OAHLLOKOSA-N 1 0 380.286 1.957 20 30 GDEDRO CC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC#CC[NH+](C)C)c1 ZINC000913514992 660084761 /nfs/dbraw/zinc/08/47/61/660084761.db2.gz DJRSGSJXWUINBU-UHFFFAOYSA-N 1 0 385.917 1.664 20 30 GDEDRO COc1cc(C#N)nc(N2CCc3c(nnn3C)[C@@H]2COCC[NH+]2CCCC2)c1 ZINC001164715395 720184845 /nfs/dbraw/zinc/18/48/45/720184845.db2.gz ANKFVAMAFYSVSO-SFHVURJKSA-N 1 0 397.483 1.307 20 30 GDEDRO C[NH+]1CCC(CN2C(=O)CC[C@@H]3[C@H]2CCN3c2nc(C#N)ccc2[N+](=O)[O-])CC1 ZINC001164832566 720317157 /nfs/dbraw/zinc/31/71/57/720317157.db2.gz UJPXTCFUMJHNOX-IAGOWNOFSA-N 1 0 398.467 1.773 20 30 GDEDRO N#Cc1cc2c(nc1N1CCc3ncc(C[NH+]4CCCC4)n3CC1)CCOC2 ZINC001164736146 720590929 /nfs/dbraw/zinc/59/09/29/720590929.db2.gz DVABJSIVAZZONL-UHFFFAOYSA-N 1 0 378.480 1.881 20 30 GDEDRO CN1CC[NH+](C[C@@H]2CCC[C@@]3(CCN(c4ncc5c(C#N)c[nH]c5n4)C3)O2)CC1 ZINC001164896136 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C=CCn1c(-c2cccc(-c3nn[nH]n3)c2)nnc1N1CC[NH+](CC2CC2)CC1 ZINC001573347294 947572833 /nfs/dbraw/zinc/57/28/33/947572833.db2.gz BOFSBJNOVRGIMF-UHFFFAOYSA-N 1 0 391.483 1.843 20 30 GDEDRO C=CCOCC[N@@H+]1CC[C@@H]2[C@H](CCCN2C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1 ZINC001573349149 947592458 /nfs/dbraw/zinc/59/24/58/947592458.db2.gz ZIXOFPGOMBYRGR-RHSMWYFYSA-N 1 0 385.472 1.324 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)N1CCC[N@H+](Cc2cccc(-c3nn[nH]n3)c2)CC1 ZINC001573350623 947598769 /nfs/dbraw/zinc/59/87/69/947598769.db2.gz HRZYIPOLRZJMDM-MSOLQXFVSA-N 1 0 382.468 1.492 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)NC[C@H]1C[C@@H]([NH2+]Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573352202 947627574 /nfs/dbraw/zinc/62/75/74/947627574.db2.gz YMWWFAFETXHPDM-OSRDXIQISA-N 1 0 388.497 1.504 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)NC[C@@H](C)[N@H+](CC)Cc1ccccc1-c1nn[nH]n1 ZINC001573352245 947630127 /nfs/dbraw/zinc/63/01/27/947630127.db2.gz ZPGBHEHPRDEPIN-OLMNPRSZSA-N 1 0 384.484 1.784 20 30 GDEDRO 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C=C(C)C[NH+]1CCC(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000729942047 654922090 /nfs/dbraw/zinc/92/20/90/654922090.db2.gz HCERDIAGLIDNGB-UHFFFAOYSA-N 1 0 382.555 1.339 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)NCCC[N@@H+]1CCc2ccccc2C1 ZINC000787713472 654971230 /nfs/dbraw/zinc/97/12/30/654971230.db2.gz YRIYJXQRUZRLBM-UHFFFAOYSA-N 1 0 380.286 1.576 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)c1ccc(I)c(Cl)c1 ZINC000834480422 655069703 /nfs/dbraw/zinc/06/97/03/655069703.db2.gz PSHLITRRMKILEF-KCJUWKMLSA-N 1 0 375.597 1.786 20 30 GDEDRO CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)N[C@@H]1C[NH2+]C[C@@H]1C#N ZINC000834505169 655071222 /nfs/dbraw/zinc/07/12/22/655071222.db2.gz IVZMXSXMFCZECG-TUKIKUTGSA-N 1 0 380.901 1.419 20 30 GDEDRO C#CCNC(=O)[C@@H](C)[NH2+][C@H](C)c1ccc(Br)cc1OCCCO ZINC000812884797 655221842 /nfs/dbraw/zinc/22/18/42/655221842.db2.gz AYZGUQNWMUCACW-CHWSQXEVSA-N 1 0 383.286 1.999 20 30 GDEDRO C#CCNC(=O)CC[NH2+][C@@H]1CCN(c2ccc(Br)c(C)c2)C1=O ZINC000764941010 655225438 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C[C@H](C#N)C(=O)N1CC2(C1)CCC[N@H+](Cc1cc(F)ccc1-c1nn[nH]n1)C2 ZINC001573561383 946961604 /nfs/dbraw/zinc/96/16/04/946961604.db2.gz JZLVYWZFZLZXSN-CYBMUJFWSA-N 1 0 383.431 1.590 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC([C@H](C)[NH2+]Cc2cc(F)ccc2-c2nn[nH]n2)CC1 ZINC001573564140 946989834 /nfs/dbraw/zinc/98/98/34/946989834.db2.gz GNADRPGJZUCSML-STQMWFEESA-N 1 0 385.447 1.882 20 30 GDEDRO C[C@H](C#N)C(=O)N1CC[C@]2(CC[N@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C2)C1 ZINC001573566731 947031445 /nfs/dbraw/zinc/03/14/45/947031445.db2.gz GFCMYFVBVBEAIZ-YJYMSZOUSA-N 1 0 383.431 1.590 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC[C@H]2C[N@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C[C@H]21 ZINC001573570731 947091121 /nfs/dbraw/zinc/09/11/21/947091121.db2.gz SNCNHDGQSANMPL-IIYDPXPESA-N 1 0 383.431 1.588 20 30 GDEDRO C[C@@H](C#N)C(=O)NC1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccc(-c2nn[nH]n2)c(F)c1 ZINC001573572067 947109439 /nfs/dbraw/zinc/10/94/39/947109439.db2.gz DOEOLYKPTWDYFX-PRTUASRFSA-N 1 0 383.431 1.777 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@@]12CCC[C@H]1[N@H+](Cc1cc(F)ccc1-c1nn[nH]n1)CC2 ZINC001573572654 947115940 /nfs/dbraw/zinc/11/59/40/947115940.db2.gz JEHYYIIEIDOPJW-SMNXXWJPSA-N 1 0 383.431 1.779 20 30 GDEDRO C[C@@H](C#N)C(=O)NC1(C2CC[NH+](Cc3ccc(-c4nn[nH]n4)cc3)CC2)CC1 ZINC001573575725 947143184 /nfs/dbraw/zinc/14/31/84/947143184.db2.gz ZMZPPCISUZPNIA-AWEZNQCLSA-N 1 0 379.468 1.887 20 30 GDEDRO C[C@@H](C#N)C(=O)NCC1(C)CC[NH+](Cc2ccc(F)c(-c3nn[nH]n3)c2)CC1 ZINC001573577023 947159484 /nfs/dbraw/zinc/15/94/84/947159484.db2.gz LBECAMJWYIWNTL-ZDUSSCGKSA-N 1 0 385.447 1.884 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N[C@H]1CC[N@H+](Cc2cc(F)ccc2-c2nn[nH]n2)[C@@H]1C ZINC001573308957 947186536 /nfs/dbraw/zinc/18/65/36/947186536.db2.gz ACGWSVLVLZMANM-GFJSAUFNSA-N 1 0 388.447 1.412 20 30 GDEDRO C[C@H](C#N)C(=O)NC[C@H]1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccc(-c2nn[nH]n2)cc1 ZINC001573584181 947213595 /nfs/dbraw/zinc/21/35/95/947213595.db2.gz QZEBQSYUMOMBIN-LFVTVUPYSA-N 1 0 379.468 1.886 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N1CCC[C@H]([N@H+](C)Cc2cccc(-c3nn[nH]n3)c2)C1 ZINC001573310282 947220658 /nfs/dbraw/zinc/22/06/58/947220658.db2.gz WBSJWHRUPVOFBI-FXAWDEMLSA-N 1 0 384.484 1.617 20 30 GDEDRO C=C[C@H](CC)CC(=O)NC1(CO)CCN(c2cc[nH+]cc2-c2nn[nH]n2)CC1 ZINC001573316332 947272969 /nfs/dbraw/zinc/27/29/69/947272969.db2.gz VREKLVSNQOLSSU-CQSZACIVSA-N 1 0 385.472 1.312 20 30 GDEDRO C=CCC1(C(=O)NCCCNc2cc(C)[nH+]cc2-c2nn[nH]n2)CCOCC1 ZINC001573325443 947356797 /nfs/dbraw/zinc/35/67/97/947356797.db2.gz BYIUGNMWNSYPMG-UHFFFAOYSA-N 1 0 385.472 1.283 20 30 GDEDRO C=CCCO[C@@H](C)C(=O)N1CCC[C@@H]([NH2+]Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573336242 947503241 /nfs/dbraw/zinc/50/32/41/947503241.db2.gz LNBUGTBLHHQHJL-UONOGXRCSA-N 1 0 390.513 1.990 20 30 GDEDRO C=CCCO[C@@H](C)C(=O)N1CCC[C@H]1CN(C)c1cc[nH+]cc1-c1nn[nH]n1 ZINC001573336236 947503959 /nfs/dbraw/zinc/50/39/59/947503959.db2.gz LJLYKHCNGGXYBA-GJZGRUSLSA-N 1 0 385.472 1.670 20 30 GDEDRO C=CCCOCC(=O)N1C[C@H]([NH2+]Cc2ccc(-c3nn[nH]n3)s2)C(C)(C)C1 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OOXOTTHVWXMVBV-UHFFFAOYSA-N 1 0 391.946 1.742 20 30 GDEDRO CN(CCC#N)C(=O)CC[NH+]1CCN(c2ccc(Br)cn2)CC1 ZINC000181538092 530785751 /nfs/dbraw/zinc/78/57/51/530785751.db2.gz YMMLFISFLBAHLQ-UHFFFAOYSA-N 1 0 380.290 1.728 20 30 GDEDRO C[NH+](C)CCCN(CCC#N)C(=O)CCn1cc(Br)ccc1=O ZINC000069576347 530798395 /nfs/dbraw/zinc/79/83/95/530798395.db2.gz MUESFXBLEAWISZ-UHFFFAOYSA-N 1 0 383.290 1.695 20 30 GDEDRO CC[NH+]1CCN([C@@H]2CCN(S(=O)(=O)c3ccc(C#N)c(Cl)c3)C2)CC1 ZINC000106894179 530850733 /nfs/dbraw/zinc/85/07/33/530850733.db2.gz UICVTSBAUHEBQY-OAHLLOKOSA-N 1 0 382.917 1.612 20 30 GDEDRO C[NH+]=C(NCc1nnc2n1CCC2)NC[C@H](O)c1cc(Cl)cc(Cl)c1 ZINC000261992480 531104270 /nfs/dbraw/zinc/10/42/70/531104270.db2.gz SMQGVQWQBPFPLF-ZDUSSCGKSA-N 1 0 383.283 1.930 20 30 GDEDRO CC[NH+]=C(NCc1ccc(S(N)(=O)=O)s1)N1CCS[C@H](C(C)C)C1 ZINC000261796036 531099527 /nfs/dbraw/zinc/09/95/27/531099527.db2.gz QXPPPSHIJTXCBO-ZDUSSCGKSA-N 1 0 390.600 1.934 20 30 GDEDRO C[NH+]=C(NCc1cc(F)ccc1Br)NC[C@@H](O)c1cnn(C)c1 ZINC000262490285 531121954 /nfs/dbraw/zinc/12/19/54/531121954.db2.gz ZJBBAKQFCOALOV-CQSZACIVSA-N 1 0 384.253 1.720 20 30 GDEDRO C[C@@H](NC(=[NH2+])NC[C@H](O)CN1CCOCC1)c1ccc(Cl)cc1Cl ZINC000264054131 531166567 /nfs/dbraw/zinc/16/65/67/531166567.db2.gz AAXDRHZRIUAXAI-YPMHNXCESA-N 1 0 375.300 1.652 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)C(=O)Nc2cc(C)cnc2Br)CC1 ZINC000291263621 531283110 /nfs/dbraw/zinc/28/31/10/531283110.db2.gz GQBHZZLHHQWFHX-UHFFFAOYSA-N 1 0 381.274 1.858 20 30 GDEDRO C[NH+]1CCC(O)(CNS(=O)(=O)c2ccc(C#N)c(Br)c2)CC1 ZINC000278945068 531403840 /nfs/dbraw/zinc/40/38/40/531403840.db2.gz YTYIAXXDTXYWBX-UHFFFAOYSA-N 1 0 388.287 1.056 20 30 GDEDRO C[C@@H]1C[N@@H+](C2CC2)C[C@H]1NC(=O)C(=O)Nc1ccc(Br)c(C#N)c1 ZINC000294239842 531468685 /nfs/dbraw/zinc/46/86/85/531468685.db2.gz YGHVWMWWPPLZJG-MEBBXXQBSA-N 1 0 391.269 1.858 20 30 GDEDRO CN(CC(=O)N(CCC#N)CCC[NH+](C)C)C(=O)c1ccc(Br)o1 ZINC000499338436 531645653 /nfs/dbraw/zinc/64/56/53/531645653.db2.gz VHLBQAARTBLPHQ-UHFFFAOYSA-N 1 0 399.289 1.808 20 30 GDEDRO C[NH+](C)CCN1CCN(C(=O)Cc2ccc(Br)cc2C#N)CC1=O ZINC000593232702 531824090 /nfs/dbraw/zinc/82/40/90/531824090.db2.gz BVSZXRUTHIOGOH-UHFFFAOYSA-N 1 0 393.285 1.096 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)C(=O)NCc2cc(Br)cs2)CC1 ZINC000283804430 531899200 /nfs/dbraw/zinc/89/92/00/531899200.db2.gz IEUMIVIQXOWZGT-UHFFFAOYSA-N 1 0 386.315 1.893 20 30 GDEDRO CS(=O)(=O)c1ccc(C[NH2+]C[C@H](O)COc2ccc(CC#N)cc2)s1 ZINC000577385173 532035027 /nfs/dbraw/zinc/03/50/27/532035027.db2.gz DYQUHPICIDAXKJ-AWEZNQCLSA-N 1 0 380.491 1.747 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)CC[NH2+]CCCn2cc(Br)cn2)cc1 ZINC000323927755 532073119 /nfs/dbraw/zinc/07/31/19/532073119.db2.gz OXSDJLIEMRPHJM-UHFFFAOYSA-N 1 0 397.298 1.971 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)C(=O)N2CCSC[C@H]2c2nccs2)CC1 ZINC000580731408 532075783 /nfs/dbraw/zinc/07/57/83/532075783.db2.gz MCXMTHXRFATOGY-AWEZNQCLSA-N 1 0 380.539 1.526 20 30 GDEDRO N#CCCC[C@@H]([NH3+])C(=O)NCCCNC(=O)c1cccc(Br)c1 ZINC000424116111 532083806 /nfs/dbraw/zinc/08/38/06/532083806.db2.gz WSHPUGBIQJTAQT-CQSZACIVSA-N 1 0 381.274 1.706 20 30 GDEDRO NS(=O)(=O)c1cccc(NC(=O)CC[N@@H+]2CCS[C@H]3COCC[C@H]32)c1 ZINC000330177914 532117329 /nfs/dbraw/zinc/11/73/29/532117329.db2.gz LCYHTYKAYKUVHS-CABCVRRESA-N 1 0 385.511 1.518 20 30 GDEDRO C[C@@H]1C[C@@H](NC(=O)c2ccc(S(N)(=O)=O)c(Br)c2)CC[N@@H+]1C ZINC000330694901 532129611 /nfs/dbraw/zinc/12/96/11/532129611.db2.gz ZETQDCNMAZDTNH-KOLCDFICSA-N 1 0 390.303 1.884 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2CC[C@H]([NH+]3CC=CC3)C2)cc1Br ZINC000287630517 532229252 /nfs/dbraw/zinc/22/92/52/532229252.db2.gz NGMAOTHBRMOPJJ-AWEZNQCLSA-N 1 0 389.253 1.732 20 30 GDEDRO C[NH+](C)C[C@H]1CCN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C1 ZINC000287806016 532242801 /nfs/dbraw/zinc/24/28/01/532242801.db2.gz WSPNBYZRRQNYQE-LLVKDONJSA-N 1 0 379.258 1.669 20 30 GDEDRO C[N@@H+]1CC[C@@H]2CCN(C(=O)C(=O)Nc3ccc(C#N)c(Br)c3)[C@@H]2C1 ZINC000288254203 532276530 /nfs/dbraw/zinc/27/65/30/532276530.db2.gz WMSFADYEYZFLHP-IAQYHMDHSA-N 1 0 391.269 1.812 20 30 GDEDRO C[NH+](C)CCN(Cc1cccc(C#N)c1)C(=O)c1ccc(-c2nn[nH]n2)nc1 ZINC000736769827 599006360 /nfs/dbraw/zinc/00/63/60/599006360.db2.gz TZQQEHIBOQRQHY-UHFFFAOYSA-N 1 0 376.424 1.337 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)N2CCN(c3ccccc3-c3nn[nH]n3)CC2)CC1 ZINC000735425771 598391815 /nfs/dbraw/zinc/39/18/15/598391815.db2.gz GILVDDGOWYQCFS-UHFFFAOYSA-N 1 0 396.499 1.349 20 30 GDEDRO N#Cc1ccc([C@@H](O)C[NH+]2CCN(c3cccc(F)c3-c3nn[nH]n3)CC2)cc1 ZINC000822825872 606853211 /nfs/dbraw/zinc/85/32/11/606853211.db2.gz QHUXMECCHRLPBI-SFHVURJKSA-N 1 0 393.426 1.733 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)N2CCO[C@H](c3cccc(-c4nn[nH]n4)c3)C2)CC1 ZINC000823919731 608063123 /nfs/dbraw/zinc/06/31/23/608063123.db2.gz OPHQWNNSZVZPLF-SFHVURJKSA-N 1 0 397.483 1.600 20 30 GDEDRO CSc1ccc([C@@H](CNS(=O)(=O)N2CCO[C@@H](C#N)C2)N(C)C)cc1 ZINC000550023483 650587566 /nfs/dbraw/zinc/58/75/66/650587566.db2.gz BOPTWLYOHOZDIF-GOEBONIOSA-N 1 0 384.527 1.070 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N[C@H]2CC[N@@H+](C3CC3)C2)ccc1Br ZINC000550838093 650597439 /nfs/dbraw/zinc/59/74/39/650597439.db2.gz YGIVXAHMEUFNGU-LBPRGKRZSA-N 1 0 377.242 1.612 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)C(=O)N(C)Cc2ccc(Br)o2)CC1 ZINC000553669192 650653300 /nfs/dbraw/zinc/65/33/00/650653300.db2.gz MUSUGLJWTSLBNC-UHFFFAOYSA-N 1 0 384.274 1.767 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)CC[NH2+]CCc2nc3c(s2)CCCC3)nc1 ZINC000564848258 650769749 /nfs/dbraw/zinc/76/97/49/650769749.db2.gz BKBVFHRNSNICIT-UHFFFAOYSA-N 1 0 376.507 1.895 20 30 GDEDRO C[NH+]1CCC(CNc2ncc(Br)cc2C#N)(N2CCOCC2)CC1 ZINC000566960761 650876389 /nfs/dbraw/zinc/87/63/89/650876389.db2.gz GMZVBSHAEDUCDW-UHFFFAOYSA-N 1 0 394.317 1.924 20 30 GDEDRO C[NH+](C)CCNC(=O)CC1S/C(=N/c2cccc(Br)c2)NC1=O ZINC000106898550 644614414 /nfs/dbraw/zinc/61/44/14/644614414.db2.gz PGNMJANUWKARQN-GFCCVEGCSA-N 1 0 399.314 1.736 20 30 GDEDRO C[NH+]=C(NCCN(C)S(=O)(=O)c1cccs1)N1CCSC(C)(C)C1 ZINC000126740682 644722352 /nfs/dbraw/zinc/72/23/52/644722352.db2.gz ROMWTPTUORKAKS-UHFFFAOYSA-N 1 0 390.600 1.771 20 30 GDEDRO COc1cccc(NC(=[NH2+])NCC2CCN(S(=O)(=O)C(F)F)CC2)c1 ZINC000178576427 644925634 /nfs/dbraw/zinc/92/56/34/644925634.db2.gz WQGNQIGEBWDNDV-UHFFFAOYSA-N 1 0 376.429 1.686 20 30 GDEDRO C[C@@H](NC(=[NH2+])NCC1CN(S(C)(=O)=O)C1)c1ccc(Cl)cc1Cl ZINC000186885665 644996833 /nfs/dbraw/zinc/99/68/33/644996833.db2.gz LQGIPWFZXIIXIN-SECBINFHSA-N 1 0 379.313 1.850 20 30 GDEDRO C[C@@H]1CN(C(=[NH2+])NCc2nnc3c(Cl)cc(C(F)(F)F)cn23)CCO1 ZINC000262472535 645131996 /nfs/dbraw/zinc/13/19/96/645131996.db2.gz PEJAMAQTKDDXSV-MRVPVSSYSA-N 1 0 376.770 1.937 20 30 GDEDRO C[NH+]=C(NCCCc1cccc(Br)c1)NCCN1CCOCC1 ZINC000304719009 645239435 /nfs/dbraw/zinc/23/94/35/645239435.db2.gz NZZGQNQIVQGAJO-UHFFFAOYSA-N 1 0 383.334 1.879 20 30 GDEDRO CCS(=O)(=O)N1CCC[C@H](C(=O)NC[C@H]2C[N@H+](CC(C)C)CCO2)C1 ZINC000328947960 645291013 /nfs/dbraw/zinc/29/10/13/645291013.db2.gz VYUUWHPHQNQFBC-HOTGVXAUSA-N 1 0 375.535 1.361 20 30 GDEDRO C[NH+](C)[C@@H]1CCCN(C(=O)C(=O)Nc2cccc(C#N)c2Br)C1 ZINC000419707150 645927204 /nfs/dbraw/zinc/92/72/04/645927204.db2.gz KREHMHNTOUJQFC-GFCCVEGCSA-N 1 0 379.258 1.812 20 30 GDEDRO CN(C[C@H]1CCC[N@@H+]1C)C(=O)C(=O)Nc1ccc(Br)c(C#N)c1 ZINC000421313284 646004755 /nfs/dbraw/zinc/00/47/55/646004755.db2.gz WVHRJBDHVBJSAL-CYBMUJFWSA-N 1 0 379.258 1.812 20 30 GDEDRO C[N@@H+]1CC[C@@H]2CN(S(=O)(=O)c3ccc(Br)c(C#N)c3)C[C@@H]2C1 ZINC000907261336 659712086 /nfs/dbraw/zinc/71/20/86/659712086.db2.gz HHNJOHMYJQZEBY-YPMHNXCESA-N 1 0 384.299 1.893 20 30 GDEDRO C[C@@H]1C[C@@H](NC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CC[N@@H+]1C ZINC000499037204 648073877 /nfs/dbraw/zinc/07/38/77/648073877.db2.gz QJCGMWTWQKGTJC-MFKMUULPSA-N 1 0 379.258 1.858 20 30 GDEDRO Cc1ccc(Br)cc1NC(=O)C[NH2+]C[C@H](O)CN(C)CCC#N ZINC000571198420 651068839 /nfs/dbraw/zinc/06/88/39/651068839.db2.gz LBBDWDDLZNXTQN-AWEZNQCLSA-N 1 0 383.290 1.492 20 30 GDEDRO C[N@@H+]1CC[C@H](CNC(=O)C2CN(c3ccc(Br)cc3C#N)C2)C1 ZINC000592750896 652201490 /nfs/dbraw/zinc/20/14/90/652201490.db2.gz DVVAQFCJFNZTCU-GFCCVEGCSA-N 1 0 377.286 1.825 20 30 GDEDRO C[C@@H]1C(=O)N(CC[NH+](C)C)CN1C(=O)Cc1ccc(Br)cc1C#N ZINC000593748831 652246973 /nfs/dbraw/zinc/24/69/73/652246973.db2.gz MYEPXTXCFYJGBZ-GFCCVEGCSA-N 1 0 393.285 1.442 20 30 GDEDRO N#CCCCC[C@@H]([NH3+])C(=O)NC[C@@H](O)COc1ccccc1Br ZINC000594433790 652284116 /nfs/dbraw/zinc/28/41/16/652284116.db2.gz SRNMNMWRDSGBBL-TZMCWYRMSA-N 1 0 384.274 1.716 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N[C@H]2CC[NH2+]C23CCC3)ccc1Br ZINC000599891556 652516932 /nfs/dbraw/zinc/51/69/32/652516932.db2.gz ODKKCSOZEWVSIU-ZDUSSCGKSA-N 1 0 377.242 1.660 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N[C@@H]2CC[NH2+]C23CCC3)cc1Br ZINC000599891593 652516962 /nfs/dbraw/zinc/51/69/62/652516962.db2.gz ORYAENIPCPEQQC-CYBMUJFWSA-N 1 0 377.242 1.660 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)c2cc(Br)ccc2-n2cnnn2)CC1 ZINC000668369412 654480194 /nfs/dbraw/zinc/48/01/94/654480194.db2.gz XAMVUCPLBXBRNU-UHFFFAOYSA-N 1 0 391.273 1.805 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)c2ccc(-n3cc(Br)cn3)nn2)CC1 ZINC000749381301 654831403 /nfs/dbraw/zinc/83/14/03/654831403.db2.gz DFHBLXGKSUJVDZ-UHFFFAOYSA-N 1 0 391.273 1.805 20 30 GDEDRO C=CC[NH+]1CCC(NCc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)CC1 ZINC000730018928 654923453 /nfs/dbraw/zinc/92/34/53/654923453.db2.gz CDGYMDMYEFZGTO-OAHLLOKOSA-N 1 0 386.949 1.945 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)NCc1ccccc1OCC[NH+](C)C ZINC000803211306 654969107 /nfs/dbraw/zinc/96/91/07/654969107.db2.gz OVPDOQDZHGSECU-UHFFFAOYSA-N 1 0 384.274 1.268 20 30 GDEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)N[C@@H]2CC[C@H]3SCCS[C@@H]23)CC1 ZINC000804894344 655002553 /nfs/dbraw/zinc/00/25/53/655002553.db2.gz BFFUHUVLLYYETG-OAGGEKHMSA-N 1 0 383.583 1.639 20 30 GDEDRO O=C(NCC[NH2+]Cc1cccc(I)c1)C1N=CC=CC1=O ZINC000790545178 655051417 /nfs/dbraw/zinc/05/14/17/655051417.db2.gz SOSNRGUONNPSOD-PFONDFGASA-N 1 0 397.216 1.907 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)NC[C@H]1CCC[N@@H+]1Cc1ccccc1 ZINC000806425781 655065002 /nfs/dbraw/zinc/06/50/02/655065002.db2.gz OGANQLCWXULIIS-OAHLLOKOSA-N 1 0 380.286 1.792 20 30 GDEDRO Cc1c(C(=O)N[C@@H]2C[NH2+]C[C@H]2C#N)nnn1-c1cccc(Br)c1 ZINC000834489243 655069982 /nfs/dbraw/zinc/06/99/82/655069982.db2.gz LBYIZJHISQJMMN-ZWNOBZJWSA-N 1 0 375.230 1.180 20 30 GDEDRO CCCS(=O)(=O)c1ccccc1S[C@H](C)C(=O)N[C@@H]1C[NH2+]C[C@@H]1C#N ZINC000834484749 655070033 /nfs/dbraw/zinc/07/00/33/655070033.db2.gz MSVRELMXWUQJQZ-HZSPNIEDSA-N 1 0 381.523 1.579 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)NC[C@@H](CO)Cc1ccc(Br)cc1 ZINC000838623437 655220992 /nfs/dbraw/zinc/22/09/92/655220992.db2.gz BPKJMXPDKRKCFV-INIZCTEOSA-N 1 0 396.329 1.854 20 30 GDEDRO C[C@@H]1CCC[N@@H+]1CCNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1 ZINC000815530845 655299077 /nfs/dbraw/zinc/29/90/77/655299077.db2.gz ZVAUZHDSQPKWRX-LLVKDONJSA-N 1 0 379.258 1.860 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@@H]1NC(=O)Nc1ccnn1-c1ccc(Br)cn1 ZINC000841222321 655315581 /nfs/dbraw/zinc/31/55/81/655315581.db2.gz ABFVRSCHXYLXJW-ONGXEEELSA-N 1 0 376.218 1.263 20 30 GDEDRO C#CC[N@@H+](C)CCCNC(=O)CN(C)c1cc(Br)ccc1[N+](=O)[O-] ZINC000818615388 655377564 /nfs/dbraw/zinc/37/75/64/655377564.db2.gz MCFTUDPGBOPRIL-UHFFFAOYSA-N 1 0 397.273 1.865 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)CC[NH2+]CC[S@@](=O)Cc2ccccc2)nc1 ZINC000819041376 655383698 /nfs/dbraw/zinc/38/36/98/655383698.db2.gz FSUHUJWXQRZJFI-XMMPIXPASA-N 1 0 377.491 1.265 20 30 GDEDRO CC(=O)N[C@H](CC(=O)N[C@@H]1C[NH2+]C[C@H]1C#N)c1ccc(Br)cc1 ZINC000843464153 655395548 /nfs/dbraw/zinc/39/55/48/655395548.db2.gz ZWNMKCHGFRVUJF-BPLDGKMQSA-N 1 0 379.258 1.244 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@@H]1NC(=O)c1sccc1S(=O)(=O)NCc1cccs1 ZINC000843462613 655395574 /nfs/dbraw/zinc/39/55/74/655395574.db2.gz RNXOMIIFQZGFAL-JQWIXIFHSA-N 1 0 396.519 1.129 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)CCC(=O)c1ccc(I)cc1 ZINC000843461234 655395581 /nfs/dbraw/zinc/39/55/81/655395581.db2.gz KNXXSGQPOSDHGE-DGCLKSJQSA-N 1 0 397.216 1.482 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[C@@H](C[N@@H+](C)CC)C2)s1 ZINC000820401613 655409442 /nfs/dbraw/zinc/40/94/42/655409442.db2.gz COKAFOVNBNBMCA-AWEZNQCLSA-N 1 0 385.555 1.555 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@@H]2CCC[C@@H]([NH+](C)C)C2)s1 ZINC000820620778 655413026 /nfs/dbraw/zinc/41/30/26/655413026.db2.gz KVKKEQOOFMAOJB-ZIAGYGMSSA-N 1 0 385.555 1.744 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[NH+]([C@@H](C)CC)CC2)s1 ZINC000823410624 655462790 /nfs/dbraw/zinc/46/27/90/655462790.db2.gz XHKTUSAFYKSEBA-AWEZNQCLSA-N 1 0 385.555 1.698 20 30 GDEDRO C#CCOc1ccc(Br)cc1C[NH2+]C[C@]1(OCCO)CCOC1 ZINC000850357289 655552868 /nfs/dbraw/zinc/55/28/68/655552868.db2.gz DUDORUDUPQQAIR-QGZVFWFLSA-N 1 0 384.270 1.719 20 30 GDEDRO C=CCN1C(=S)N=NC1c1sc(NC(=O)[C@@H]([NH3+])COC(C)C)nc1C ZINC000852785069 655622602 /nfs/dbraw/zinc/62/26/02/655622602.db2.gz YBYCNECLAHMWED-JTQLQIEISA-N 1 0 382.515 1.876 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@@H]1NC(=O)c1c(F)ccc(I)c1Cl ZINC000870940015 656256924 /nfs/dbraw/zinc/25/69/24/656256924.db2.gz FBRBXNHJCCPCIH-RCOVLWMOSA-N 1 0 393.587 1.925 20 30 GDEDRO C=C(Cl)C[C@H]([NH3+])C(=O)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1 ZINC000876659294 656622297 /nfs/dbraw/zinc/62/22/97/656622297.db2.gz SLVVOBVDAPSYDU-JTQLQIEISA-N 1 0 377.816 1.134 20 30 GDEDRO C=C(Cl)C[C@H]([NH3+])C(=O)N1CCN([C@@H](C(N)=O)c2ccc(Cl)cc2)CC1 ZINC000876875306 656636696 /nfs/dbraw/zinc/63/66/96/656636696.db2.gz RJKHQCAEVZJBCM-LSDHHAIUSA-N 1 0 385.295 1.481 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2C[C@H](C[NH3+])[C@@H](C)C[C@H]2C)s1 ZINC000876927631 656640821 /nfs/dbraw/zinc/64/08/21/656640821.db2.gz HRUCDVNHEFLNJQ-MJBXVCDLSA-N 1 0 385.555 1.587 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)c2csc(I)n2)CC1 ZINC000928650968 656920032 /nfs/dbraw/zinc/92/00/32/656920032.db2.gz IXDQTLULQATDQN-UHFFFAOYSA-N 1 0 375.235 1.575 20 30 GDEDRO C#CCN(C(=O)c1cc(S(N)(=O)=O)cc(Cl)c1F)C1CC[NH+](C)CC1 ZINC000886579988 657677065 /nfs/dbraw/zinc/67/70/65/657677065.db2.gz QLHSAQRJWMNOLQ-UHFFFAOYSA-N 1 0 387.864 1.296 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCC23CC[NH+](C)CC3)s1 ZINC000889219823 657985506 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20 30 GDEDRO N#Cc1sc(N2[C@@H]3CC[C@H]2[C@@H](NC(=O)C24CC[NH+](CC2)C4)C3)nc1Cl ZINC001055070012 677679677 /nfs/dbraw/zinc/67/96/77/677679677.db2.gz ZNUQFLVUWMKQPN-WOPDTQHZSA-N 1 0 377.901 1.990 20 30 GDEDRO Cc1cnc(N2CCc3c(nnn3C)[C@@H]2COCC[NH+]2CCCC2)c(C#N)c1 ZINC001164714107 720170322 /nfs/dbraw/zinc/17/03/22/720170322.db2.gz ORCPMYMYGKPDCU-SFHVURJKSA-N 1 0 381.484 1.606 20 30 GDEDRO Cc1ccc(C#N)c(N2CCc3c(nnn3C)[C@@H]2COCC[NH+]2CCCC2)n1 ZINC001164712939 720172765 /nfs/dbraw/zinc/17/27/65/720172765.db2.gz IPUZVVYFOJGNMJ-SFHVURJKSA-N 1 0 381.484 1.606 20 30 GDEDRO Cc1cc(N2CCc3c(nnn3C)[C@H]2COCC[NH+]2CCCC2)ncc1C#N ZINC001164716514 720177798 /nfs/dbraw/zinc/17/77/98/720177798.db2.gz GGTAZXFRGGGMSX-GOSISDBHSA-N 1 0 381.484 1.606 20 30 GDEDRO CC(C)[N@H+]1[C@@H]2CCN(c3cnc(C#N)c(C#N)n3)C[C@@H]2C[C@H]1Cn1cccn1 ZINC001164840729 720615814 /nfs/dbraw/zinc/61/58/14/720615814.db2.gz QLGTYSVNMINXDW-TXPKVOOTSA-N 1 0 376.468 1.794 20 30 GDEDRO C=CCNC(=O)c1cccnc1N1CC[N@@H+]2C[C@@H](Oc3cncnc3)C[C@H]2C1 ZINC001164737147 720759433 /nfs/dbraw/zinc/75/94/33/720759433.db2.gz ABCSADXDIWHSJY-HOTGVXAUSA-N 1 0 380.452 1.129 20 30 GDEDRO N#Cc1nc(Cl)cnc1N1CC[C@@H]2[C@H](C[C@H](Cn3cncn3)[N@@H+]2CC2CC2)C1 ZINC001164741197 720816820 /nfs/dbraw/zinc/81/68/20/720816820.db2.gz MGGGUWKTBSZKQG-BFYDXBDKSA-N 1 0 398.902 1.973 20 30 GDEDRO N#Cc1cnc(Cl)nc1N1CC[C@@H]2[C@H](C[C@H](Cn3cncn3)[N@@H+]2CC2CC2)C1 ZINC001164745083 720817777 /nfs/dbraw/zinc/81/77/77/720817777.db2.gz WCVXMABMUGPQMA-DJIMGWMZSA-N 1 0 398.902 1.973 20 30 GDEDRO COc1ccnc(N2CC[C@@H]3[C@H](C[C@@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)c1C#N ZINC001164746049 720823616 /nfs/dbraw/zinc/82/36/16/720823616.db2.gz XRVRUGMAKLVEIF-ZIFCJYIRSA-N 1 0 393.495 1.933 20 30 GDEDRO N#Cc1c[nH]c2nc(N3CC[N@@H+]4C[C@H](OCc5cccnc5)C[C@@H]4C3)ncc12 ZINC001164865767 721123723 /nfs/dbraw/zinc/12/37/23/721123723.db2.gz PHDKYLLFFITNIN-IAGOWNOFSA-N 1 0 375.436 1.704 20 30 GDEDRO CN1CC[NH+](C[C@@H]2CCC[C@@]3(CCN(c4ncc(Cl)nc4C#N)C3)O2)CC1 ZINC001164892250 721392462 /nfs/dbraw/zinc/39/24/62/721392462.db2.gz SJOGYKXRZLPLEK-KXBFYZLASA-N 1 0 390.919 1.767 20 30 GDEDRO CN1CC[NH+](C[C@H]2CCC[C@@]3(CCN(c4ncc5c(C#N)c[nH]c5n4)C3)O2)CC1 ZINC001164896133 721426738 /nfs/dbraw/zinc/42/67/38/721426738.db2.gz QPCSAWLTKQTTFQ-UTKZUKDTSA-N 1 0 395.511 1.595 20 30 GDEDRO CCOC(=O)c1cc(C#N)c(Cl)nc1N1CC[C@H]2[C@H]1CCN2CC[NH+](C)C ZINC001164929495 721856476 /nfs/dbraw/zinc/85/64/76/721856476.db2.gz QEHPDLQRJPZCBU-JKSUJKDBSA-N 1 0 391.903 1.998 20 30 GDEDRO CC(C)(C)OC(=O)[C@@H](C#N)c1nccnc1N1C[C@@H]2C[N@@H+](CC3CC3)C[C@H](C1)O2 ZINC001164967668 722076891 /nfs/dbraw/zinc/07/68/91/722076891.db2.gz IJQRFDNGMQUGKG-BBWFWOEESA-N 1 0 399.495 1.725 20 30 GDEDRO C#CCCCCCC(=O)N[C@@H]1C[N@@H+](Cc2ccccc2-c2nn[nH]n2)C[C@H]1O ZINC001573283437 946714707 /nfs/dbraw/zinc/71/47/07/946714707.db2.gz UCNLVQLAQVFALH-QZTJIDSGSA-N 1 0 382.468 1.112 20 30 GDEDRO C#CCO[C@@H](C)C(=O)N1C[C@H]2C[N@H+](Cc3ccc(-c4nn[nH]n4)cc3)C[C@@]2(C)C1 ZINC001573285863 946789626 /nfs/dbraw/zinc/78/96/26/946789626.db2.gz PNEQVXBSLBUMAH-KLHJMIIUSA-N 1 0 394.479 1.185 20 30 GDEDRO C#Cc1ccc(C(=O)N(C)C[C@H](C)[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)cn1 ZINC001573287965 946851763 /nfs/dbraw/zinc/85/17/63/946851763.db2.gz GZVKPUYWQJSHMZ-AWEZNQCLSA-N 1 0 375.436 1.493 20 30 GDEDRO C#CCOCCC(=O)N1CC[C@H]([NH2+]Cc2cccc(-c3nn[nH]n3)c2)[C@@H](C)C1 ZINC001573288780 946875962 /nfs/dbraw/zinc/87/59/62/946875962.db2.gz YKBSTVHKRUPBOV-YJBOKZPZSA-N 1 0 382.468 1.233 20 30 GDEDRO C#Cc1ccc(C(=O)N2CCC[C@@H](CNc3cc[nH+]cc3-c3nn[nH]n3)C2)cc1 ZINC001573289489 946885628 /nfs/dbraw/zinc/88/56/28/946885628.db2.gz ZJMBWRVWWLMSLM-INIZCTEOSA-N 1 0 387.447 1.629 20 30 GDEDRO C#Cc1ccc(C(=O)N2CC[C@H](CCNc3cc[nH+]cc3-c3nn[nH]n3)C2)cn1 ZINC001573290346 946903946 /nfs/dbraw/zinc/90/39/46/946903946.db2.gz XLGHIVUXMFJWIO-AWEZNQCLSA-N 1 0 388.435 1.024 20 30 GDEDRO C#CCOc1ccc(C(=O)NC[C@@H](C)[NH2+]Cc2ccccc2-c2nn[nH]n2)cc1 ZINC001573290557 946906993 /nfs/dbraw/zinc/90/69/93/946906993.db2.gz ZFPJVRBVOIFVMW-OAHLLOKOSA-N 1 0 390.447 1.787 20 30 GDEDRO C#Cc1ccc(C(=O)N[C@H]2C[C@@H]([NH2+]Cc3ccc(-c4nn[nH]n4)cc3F)C2)cn1 ZINC001573290786 946909660 /nfs/dbraw/zinc/90/96/60/946909660.db2.gz PLTMWIJPGCLNML-CALCHBBNSA-N 1 0 391.410 1.433 20 30 GDEDRO C#Cc1cccc(NC(=O)NC(=O)C[NH2+][C@H](C)c2cccc(-c3nn[nH]n3)c2)c1 ZINC001573290995 946912168 /nfs/dbraw/zinc/91/21/68/946912168.db2.gz UYFKJORPJSUSCS-CYBMUJFWSA-N 1 0 389.419 1.847 20 30 GDEDRO C=C(C)C(C)(C)C(=O)NC[C@@H]1COCCN1c1cc(C)[nH+]cc1-c1nn[nH]n1 ZINC001573293260 946953028 /nfs/dbraw/zinc/95/30/28/946953028.db2.gz QBNVHIWJDPQJSR-CQSZACIVSA-N 1 0 385.472 1.494 20 30 GDEDRO C=C(Br)C[NH2+]C[C@H](NC(=O)c1c[nH]c(-c2nn[nH]n2)c1)C1CC1 ZINC001573293484 946958908 /nfs/dbraw/zinc/95/89/08/946958908.db2.gz XQOXDPOUNHAVIG-LBPRGKRZSA-N 1 0 380.250 1.201 20 30 GDEDRO C[C@H](C#N)C(=O)N1CC[C@@]2(CC[N@H+](Cc3ccc(-c4nn[nH]n4)cc3F)C2)C1 ZINC001573566690 947028703 /nfs/dbraw/zinc/02/87/03/947028703.db2.gz FLABYRMBXVGDNI-BFUOFWGJSA-N 1 0 383.431 1.590 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCCC[C@@H]1C[N@H+](C)Cc1ccc(-c2nn[nH]n2)c(F)c1 ZINC001573566771 947031836 /nfs/dbraw/zinc/03/18/36/947031836.db2.gz GYCHKXPMCJWRMZ-UKRRQHHQSA-N 1 0 385.447 1.978 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC[C@@H]2[C@H]1CC[N@@H+]2Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001573567970 947062507 /nfs/dbraw/zinc/06/25/07/947062507.db2.gz VULIYICCKZYTQT-CSMYWGQOSA-N 1 0 383.431 1.731 20 30 GDEDRO C[C@H](C#N)C(=O)N1C[C@@H]2C[N@@H+](Cc3cc(F)ccc3-c3nn[nH]n3)CC[C@@H]2C1 ZINC001573570413 947087166 /nfs/dbraw/zinc/08/71/66/947087166.db2.gz NZPCANRZAPYCMA-NFAWXSAZSA-N 1 0 383.431 1.446 20 30 GDEDRO C=CC(C)(C)CC(=O)N1CCO[C@H](C[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001573304867 947145690 /nfs/dbraw/zinc/14/56/90/947145690.db2.gz IIBPVAXELRTYJI-QGZVFWFLSA-N 1 0 384.484 1.786 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@H]1CC[C@H](C[NH2+]Cc2ccc(-c3nn[nH]n3)c(F)c2)CC1 ZINC001573584986 947240552 /nfs/dbraw/zinc/24/05/52/947240552.db2.gz BOZZGXUUCBPCRH-UMVBOHGHSA-N 1 0 385.447 1.930 20 30 GDEDRO C[C@@H](C#N)C(=O)N[C@@H](C)C1CC[NH+](Cc2cc(-c3nn[nH]n3)ccc2F)CC1 ZINC001573585171 947245637 /nfs/dbraw/zinc/24/56/37/947245637.db2.gz LTECTKMTNYERTQ-STQMWFEESA-N 1 0 385.447 1.882 20 30 GDEDRO C=CCCC(=O)NC[C@H]1C[N@H+](Cc2cc(F)ccc2-c2nn[nH]n2)CCCO1 ZINC001573327506 947390326 /nfs/dbraw/zinc/39/03/26/947390326.db2.gz HDNRTTBKKLIWGL-INIZCTEOSA-N 1 0 388.447 1.679 20 30 GDEDRO C=CCCC[NH+]1CCC(CCOC)(NC(=O)c2c[nH]c(-c3nn[nH]n3)c2)CC1 ZINC001573334262 947451790 /nfs/dbraw/zinc/45/17/90/947451790.db2.gz BZPLAUOSVMEKFD-UHFFFAOYSA-N 1 0 387.488 1.762 20 30 GDEDRO C=CCCOCC(=O)N[C@@H]1CCCN(c2cc(C)[nH+]cc2-c2nn[nH]n2)CC1 ZINC001573335581 947482205 /nfs/dbraw/zinc/48/22/05/947482205.db2.gz ATNIMAAJDXBVGC-OAHLLOKOSA-N 1 0 385.472 1.638 20 30 GDEDRO C=CCCO[C@H](C)C(=O)N1CCC[C@H]([NH2+]Cc2ccccc2-c2nn[nH]n2)C1 ZINC001573336602 947509349 /nfs/dbraw/zinc/50/93/49/947509349.db2.gz POJUBBKJCSNKAU-WBVHZDCISA-N 1 0 384.484 1.929 20 30 GDEDRO C=CCOCCCC(=O)N1CC[C@@H](Nc2cc[nH+]cc2-c2nn[nH]n2)[C@@H](C)C1 ZINC001573348258 947580726 /nfs/dbraw/zinc/58/07/26/947580726.db2.gz OFYGMHWLAANODZ-GOEBONIOSA-N 1 0 385.472 1.315 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H]1CCCC[C@H]1Nc1cc[nH+]cc1-c1nn[nH]n1 ZINC001573351799 947618440 /nfs/dbraw/zinc/61/84/40/947618440.db2.gz RANUUONWKVZRNU-YYQUZTFQSA-N 1 0 383.456 1.114 20 30 GDEDRO C[C@H]1[C@@H](NC(=O)c2cc(C#N)c[nH]2)CCC[N@@H+]1Cc1ccccc1-c1nn[nH]n1 ZINC001575883887 949827832 /nfs/dbraw/zinc/82/78/32/949827832.db2.gz HIZNMDRHXSUFOQ-GUYCJALGSA-N 1 0 390.451 1.849 20 30 GDEDRO C[C@H](CN(C)C(=O)c1c[nH]c(C#N)c1)[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001574738982 950182241 /nfs/dbraw/zinc/18/22/41/950182241.db2.gz JYWQLYQFFRGBIR-LLVKDONJSA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H]1[C@@H]([NH2+]CC#Cc2ccccc2)CCN1C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001575902073 950249960 /nfs/dbraw/zinc/24/99/60/950249960.db2.gz RYKXIFWYLSCPCP-YOEHRIQHSA-N 1 0 375.436 1.439 20 30 GDEDRO C[C@H]1[C@H]([NH2+]Cc2ccc(-c3nn[nH]n3)s2)CCN1C(=O)CSCC#N ZINC001575908324 950361501 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20 30 GDEDRO C[NH+](C)CCCN(C(=O)c1ccc(C#N)c(Cl)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000130715764 531063746 /nfs/dbraw/zinc/06/37/46/531063746.db2.gz VPJZIPGUALXOIZ-OAHLLOKOSA-N 1 0 383.901 1.793 20 30 GDEDRO N#Cc1ccc2ncc(C[NH2+]C[C@@H](O)CS(=O)(=O)c3cccs3)n2c1 ZINC000129548446 531052390 /nfs/dbraw/zinc/05/23/90/531052390.db2.gz FFZSTBFAGSHORR-CQSZACIVSA-N 1 0 376.463 1.192 20 30 GDEDRO CS(=O)(=O)N1CC[C@H](CNC(=[NH2+])Nc2ccc(OC(F)(F)F)cc2)C1 ZINC000133849689 531095691 /nfs/dbraw/zinc/09/56/91/531095691.db2.gz HSJPNJIPLORZAK-SNVBAGLBSA-N 1 0 380.392 1.593 20 30 GDEDRO COc1cc(C#N)cc(Br)c1OC[C@@H](O)CN1CC[NH+](C)CC1 ZINC000414121989 531431252 /nfs/dbraw/zinc/43/12/52/531431252.db2.gz FQRBVHWRIOEIFW-ZDUSSCGKSA-N 1 0 384.274 1.316 20 30 GDEDRO CC[N@@H+]1CCCN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC1 ZINC000293716409 531439387 /nfs/dbraw/zinc/43/93/87/531439387.db2.gz MGWDFTGHKOCIHS-UHFFFAOYSA-N 1 0 379.258 1.813 20 30 GDEDRO C#CC[N@@H+](C)CCCNC(=O)[C@@H](C)NC(=O)c1ccc(Br)s1 ZINC000293925007 531452723 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COc1cc(C#N)ccc1S(=O)(=O)N1CC[C@@H](C(F)(F)F)[C@@H](C[NH3+])C1 ZINC000599100210 532005123 /nfs/dbraw/zinc/00/51/23/532005123.db2.gz HJFJMXRZVPEZGU-NWDGAFQWSA-N 1 0 377.388 1.715 20 30 GDEDRO [NH2+]=C(NCCCN1CCOCC1)NCc1cc(F)c(F)cc1Br ZINC000284989625 532015415 /nfs/dbraw/zinc/01/54/15/532015415.db2.gz HJCJQNVOTMYJGH-UHFFFAOYSA-N 1 0 391.260 1.854 20 30 GDEDRO CNS(=O)(=O)C[C@H]1CCCN(CC(=O)Nc2sc(C)c(C)c2C#N)C1 ZINC000599693404 532035888 /nfs/dbraw/zinc/03/58/88/532035888.db2.gz PDQASEGNLNHHBS-ZDUSSCGKSA-N 1 0 384.527 1.436 20 30 GDEDRO C=CCC[N@@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000467295558 532060398 /nfs/dbraw/zinc/06/03/98/532060398.db2.gz QSPHXLYWKUCJSW-UHFFFAOYSA-N 1 0 391.946 1.742 20 30 GDEDRO N#CCCC[C@H]([NH3+])C(=O)NCCCNC(=O)c1cccc(Br)c1 ZINC000424116110 532084470 /nfs/dbraw/zinc/08/44/70/532084470.db2.gz WSHPUGBIQJTAQT-AWEZNQCLSA-N 1 0 381.274 1.706 20 30 GDEDRO Cn1[nH]c(CN2CCC(C(=O)Nc3ccc(Br)cn3)CC2)nc1=O ZINC000329290661 532101829 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1.688 20 30 GDEDRO N#Cc1c(Br)cccc1N1CCC(O)(C[NH+]2CCOCC2)CC1 ZINC000377984649 532278536 /nfs/dbraw/zinc/27/85/36/532278536.db2.gz LNAGCCHXNJJBOF-UHFFFAOYSA-N 1 0 380.286 1.984 20 30 GDEDRO [NH2+]=C(NCCS(=O)(=O)NC[C@H]1CCCCO1)Nc1cc(F)ccc1F ZINC000288768864 532306918 /nfs/dbraw/zinc/30/69/18/532306918.db2.gz UGLPOEFKIZXCKH-GFCCVEGCSA-N 1 0 376.429 1.180 20 30 GDEDRO C[C@@H]([NH2+]CCS(=O)(=O)c1ccc(C#N)cn1)c1ccc([S@@](C)=O)cc1 ZINC000289973191 532334801 /nfs/dbraw/zinc/33/48/01/532334801.db2.gz QFHDTQCLAKJQMG-YEBMWUKDSA-N 1 0 377.491 1.815 20 30 GDEDRO C=CC[N@@H+](Cc1ccc(OCC(N)=O)cc1)Cc1cccc(-c2nn[nH]n2)c1 ZINC000735419040 598248502 /nfs/dbraw/zinc/24/85/02/598248502.db2.gz PEEZYOWNXBYZKS-UHFFFAOYSA-N 1 0 378.436 1.919 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)Nc2ccc(N3CC[NH+](CC(=O)[O-])CC3)cc2)CC1 ZINC000736080046 600063562 /nfs/dbraw/zinc/06/35/62/600063562.db2.gz RFCQFPJVRZCUKL-UHFFFAOYSA-N 1 0 384.480 1.177 20 30 GDEDRO C[NH+](C)Cc1ccc(C(N)=NOCC(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1 ZINC000821587203 606178587 /nfs/dbraw/zinc/17/85/87/606178587.db2.gz LKFPMWDLXLUVTO-UHFFFAOYSA-N 1 0 394.439 1.204 20 30 GDEDRO N#Cc1cccc(CN2CC[N@H+](Cc3cccc(-c4nn[nH]n4)c3)C[C@@H](O)C2)c1 ZINC000826386634 607958976 /nfs/dbraw/zinc/95/89/76/607958976.db2.gz MPVQEYKEJOFWJJ-FQEVSTJZSA-N 1 0 389.463 1.417 20 30 GDEDRO CC(C)[C@H](C#N)N1CCN(C(=O)C[NH2+][C@H](C)c2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000824553571 608463549 /nfs/dbraw/zinc/46/35/49/608463549.db2.gz CWNCKWAYIGBYBN-QAPCUYQASA-N 1 0 396.499 1.210 20 30 GDEDRO CC(C)[C@@H](C#N)N1CCN(C(=O)C[NH2+][C@H](C)c2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000824553569 608463695 /nfs/dbraw/zinc/46/36/95/608463695.db2.gz CWNCKWAYIGBYBN-CRAIPNDOSA-N 1 0 396.499 1.210 20 30 GDEDRO C[NH+](C)[C@@H]1CCCN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C1 ZINC000550884047 650598440 /nfs/dbraw/zinc/59/84/40/650598440.db2.gz XMOSUFCCCXHCPK-CYBMUJFWSA-N 1 0 379.258 1.812 20 30 GDEDRO CS(=O)(=O)c1ccc(N(CC[NH3+])Cc2ccc(C#N)s2)c([N+](=O)[O-])c1 ZINC000554874184 650682668 /nfs/dbraw/zinc/68/26/68/650682668.db2.gz FXZOBGJGZGVAFD-UHFFFAOYSA-N 1 0 380.451 1.897 20 30 GDEDRO N#CCCC[C@H]([NH3+])C(=O)NCc1ccc(Br)cc1N1CCOCC1 ZINC000566295902 650839512 /nfs/dbraw/zinc/83/95/12/650839512.db2.gz ZHWNBDGBJPZVDU-HNNXBMFYSA-N 1 0 395.301 1.923 20 30 GDEDRO C#CCOc1ccc(Br)cc1C[NH2+]CCCNS(C)(=O)=O ZINC000044862278 644349683 /nfs/dbraw/zinc/34/96/83/644349683.db2.gz KFLGQSUBVXVAOJ-UHFFFAOYSA-N 1 0 375.288 1.490 20 30 GDEDRO C[NH+]=C(NCCNS(=O)(=O)c1cccs1)N1CCS[C@H](C(C)C)C1 ZINC000261780344 645117507 /nfs/dbraw/zinc/11/75/07/645117507.db2.gz PDOZQXDYLZYJDT-ZDUSSCGKSA-N 1 0 390.600 1.675 20 30 GDEDRO CC[C@@H]1CN(C(NC[C@H]2CCS(=O)(=O)C2)=[NH+]C[C@@H]2CCOC2)CCS1 ZINC000262396939 645129823 /nfs/dbraw/zinc/12/98/23/645129823.db2.gz NCCMKBFTUAACCG-ARFHVFGLSA-N 1 0 389.587 1.231 20 30 GDEDRO CC[NH+]=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)NC(C)(C)C ZINC000263117745 645147245 /nfs/dbraw/zinc/14/72/45/645147245.db2.gz GBJGLLTTXNUODP-UHFFFAOYSA-N 1 0 388.559 1.623 20 30 GDEDRO C[C@H](NC(=[NH2+])NC[C@]1(O)CCS(=O)(=O)C1)c1ccc(Cl)cc1Cl ZINC000263178333 645148319 /nfs/dbraw/zinc/14/83/19/645148319.db2.gz TWKFMRUOTWZBIY-LKFCYVNXSA-N 1 0 380.297 1.508 20 30 GDEDRO C[NH+](C)[C@H](CNC(=O)N[C@@H]1CCCC[C@@H]1NS(C)(=O)=O)c1cccs1 ZINC000330575596 645377227 /nfs/dbraw/zinc/37/72/27/645377227.db2.gz MFZGOXZWSVWSSU-HZSPNIEDSA-N 1 0 388.559 1.715 20 30 GDEDRO CCOCCC[N@@H+]1CC[C@H](NC(=O)N2CCS(=O)(=O)C[C@@H]2C)[C@@H](C)C1 ZINC000330810037 645421114 /nfs/dbraw/zinc/42/11/14/645421114.db2.gz JHYADJSMWOGOST-JYJNAYRXSA-N 1 0 375.535 1.156 20 30 GDEDRO CCOCCC[N@@H+]1CC[C@H](NC(=O)N2CCS(=O)(=O)[C@H](C)C2)[C@@H](C)C1 ZINC000330873397 645431909 /nfs/dbraw/zinc/43/19/09/645431909.db2.gz CWVDYERHRALLQK-XHSDSOJGSA-N 1 0 375.535 1.156 20 30 GDEDRO CN(C[C@H]1CCC[N@@H+]1C)C(=O)C(=O)Nc1ccc(C#N)c(Br)c1 ZINC000421296738 646002288 /nfs/dbraw/zinc/00/22/88/646002288.db2.gz KFOAWKCVIAKGHT-CYBMUJFWSA-N 1 0 379.258 1.812 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)N1CC[C@H](C[NH3+])C1 ZINC000423238503 646121447 /nfs/dbraw/zinc/12/14/47/646121447.db2.gz VGZRWSNIPRFMBU-GFCCVEGCSA-N 1 0 398.276 1.910 20 30 GDEDRO COc1cc(C#N)ccc1S(=O)(=O)N1C[C@@H](SC)[C@H]([NH+]2CCCC2)C1 ZINC000445709644 647271693 /nfs/dbraw/zinc/27/16/93/647271693.db2.gz NEOWQLBJMWSVLN-GDBMZVCRSA-N 1 0 381.523 1.767 20 30 GDEDRO C[C@H]([NH2+]CCC(=O)Nc1sccc1C#N)c1cccc(S(N)(=O)=O)c1 ZINC000510951551 648346026 /nfs/dbraw/zinc/34/60/26/648346026.db2.gz LIUAOBDLOMLUAR-NSHDSACASA-N 1 0 378.479 1.947 20 30 GDEDRO N#Cc1cc(Br)ccc1CC(=O)N[C@H](CO)C[NH+]1CCCCC1 ZINC000593701359 652238872 /nfs/dbraw/zinc/23/88/72/652238872.db2.gz GNHMHVAJVFAKIG-INIZCTEOSA-N 1 0 380.286 1.826 20 30 GDEDRO CCN(CC)S(=O)(=O)c1ccc(CNC(=O)[C@@H]([NH3+])CCCCC#N)s1 ZINC000594429605 652283568 /nfs/dbraw/zinc/28/35/68/652283568.db2.gz SJBXIJRMMLEUPG-AWEZNQCLSA-N 1 0 386.543 1.806 20 30 GDEDRO CCN(C(=O)C(=O)Nc1cccc(C#N)c1Br)[C@@H]1CC[N@H+](C)C1 ZINC000595109698 652393096 /nfs/dbraw/zinc/39/30/96/652393096.db2.gz FMLQNIXCPBGHDO-GFCCVEGCSA-N 1 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C=C(C)C[NH+]1CCC(NC(=O)Cc2csc(S[C@@H](C)C(N)=O)n2)CC1 ZINC000878751502 656746059 /nfs/dbraw/zinc/74/60/59/656746059.db2.gz ZMAYEJQYZRXVPY-LBPRGKRZSA-N 1 0 382.555 1.808 20 30 GDEDRO C[C@@H]1CN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C[C@H]1CC[NH3+] ZINC000927826608 656842353 /nfs/dbraw/zinc/84/23/53/656842353.db2.gz FIJZVDOJZGLBIN-ZYHUDNBSSA-N 1 0 379.258 1.703 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)c2ccc(OC)c(I)n2)CC1 ZINC000928655408 656920661 /nfs/dbraw/zinc/92/06/61/656920661.db2.gz WHCKRUKUDUXHED-UHFFFAOYSA-N 1 0 399.232 1.522 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)Nc2ccncc2I)CC1 ZINC000930747638 657046960 /nfs/dbraw/zinc/04/69/60/657046960.db2.gz MEIVPGRFBDYEJA-UHFFFAOYSA-N 1 0 384.221 1.327 20 30 GDEDRO CN(C)CC[N@H+](C)CCCNC(=O)Nc1ccc(Br)c(C#N)n1 ZINC000883109544 657272183 /nfs/dbraw/zinc/27/21/83/657272183.db2.gz UKAOTVNPKOYZOC-UHFFFAOYSA-N 1 0 383.294 1.721 20 30 GDEDRO C=CCNC(=O)NC(=O)C[NH2+][C@](C)(CO)Cc1ccc(Br)cc1 ZINC000933436862 657280538 /nfs/dbraw/zinc/28/05/38/657280538.db2.gz IOKYUCFFSVAOFN-INIZCTEOSA-N 1 0 384.274 1.344 20 30 GDEDRO C#CCN(C(=O)CNC(=O)c1cccc(Br)c1)C1CC[NH+](C)CC1 ZINC000886589274 657678081 /nfs/dbraw/zinc/67/80/81/657678081.db2.gz PBEBKVKEXGJDPG-UHFFFAOYSA-N 1 0 392.297 1.735 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)N[C@H]2Cc3cc(Br)cnc3NC2=O)CC1 ZINC000889812129 658043616 /nfs/dbraw/zinc/04/36/16/658043616.db2.gz QFMMSRXGJVZISI-AWEZNQCLSA-N 1 0 391.269 1.169 20 30 GDEDRO N#Cc1cc(S(=O)(=O)NCCN2CCC([NH3+])CC2)ccc1Br ZINC000903520788 659327495 /nfs/dbraw/zinc/32/74/95/659327495.db2.gz YPKMEQWLFHBTTO-UHFFFAOYSA-N 1 0 387.303 1.022 20 30 GDEDRO C[C@@H](CN1CC[NH+](C)CC1)NS(=O)(=O)c1c(C#N)sc2ccccc21 ZINC000906926689 659620011 /nfs/dbraw/zinc/62/00/11/659620011.db2.gz XUHMLPJQVZPYNO-ZDUSSCGKSA-N 1 0 378.523 1.687 20 30 GDEDRO C=C(CC[NH+](C)C)C(=O)N1CCNC(=O)[C@@H]1c1ccc(Br)cc1 ZINC000907921597 659844771 /nfs/dbraw/zinc/84/47/71/659844771.db2.gz KDKBFALHXFDWAM-HNNXBMFYSA-N 1 0 380.286 1.957 20 30 GDEDRO N#Cc1cc(CS(=O)(=O)NC2CC[NH+]([C@H]3CCCC[C@H]3O)CC2)cs1 ZINC000914263052 660133667 /nfs/dbraw/zinc/13/36/67/660133667.db2.gz JPOGPPDOOZFTDF-DLBZAZTESA-N 1 0 383.539 1.807 20 30 GDEDRO N#Cc1c2c(cnc1N1CC[N@@H+]3C[C@H](Oc4cncnc4)C[C@H]3C1)CCCC2 ZINC001164751199 720805056 /nfs/dbraw/zinc/80/50/56/720805056.db2.gz XJMCIMHHTLBPSC-DLBZAZTESA-N 1 0 376.464 1.964 20 30 GDEDRO COc1nc(N2CC[C@@H]3[C@H](C[C@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)ncc1C#N ZINC001164743787 720818595 /nfs/dbraw/zinc/81/85/95/720818595.db2.gz SINJTNHBLXTTMU-KBAYOESNSA-N 1 0 394.483 1.328 20 30 GDEDRO COc1cc(C#N)nc(N2CC[C@@]3(C2)CCC[C@@H](C[NH+]2CCN(C)CC2)O3)c1 ZINC001164890409 721415887 /nfs/dbraw/zinc/41/58/87/721415887.db2.gz SNPKLOZLGYNZIO-GHTZIAJQSA-N 1 0 385.512 1.727 20 30 GDEDRO Cc1cnc(N2CC[C@@]3(C2)CCC[C@@H](C[NH+]2CCN(C)CC2)O3)c(C=NO)c1 ZINC001164899426 721427284 /nfs/dbraw/zinc/42/72/84/721427284.db2.gz YLAMUFFLDPUMBR-PZJWPPBQSA-N 1 0 387.528 1.964 20 30 GDEDRO N#Cc1ncc(N2CCC3(CC2)COCC[N@H+](Cc2ccncc2)C3)nc1C#N ZINC001164959966 722060313 /nfs/dbraw/zinc/06/03/13/722060313.db2.gz ATIXIAQJIHRISL-UHFFFAOYSA-N 1 0 389.463 1.734 20 30 GDEDRO COc1nc(N2CC[C@H]3C[N@H+](Cc4cccnc4)CCO[C@H]3C2)ncc1C#N ZINC001164974597 722107120 /nfs/dbraw/zinc/10/71/20/722107120.db2.gz AQNLBSWQSCILIG-WMZOPIPTSA-N 1 0 380.452 1.479 20 30 GDEDRO COc1nc(N2CC[C@H]3C[N@H+](Cc4cccnc4)CCO[C@@H]3C2)ncc1C#N ZINC001164974594 722107202 /nfs/dbraw/zinc/10/72/02/722107202.db2.gz AQNLBSWQSCILIG-FUHWJXTLSA-N 1 0 380.452 1.479 20 30 GDEDRO C[N@@H+](Cc1ccccc1)CC1CCN(c2cnc(-c3nn[nH]n3)c(C#N)n2)CC1 ZINC001571295522 946167516 /nfs/dbraw/zinc/16/75/16/946167516.db2.gz WLEYRKAGSMAWGP-UHFFFAOYSA-N 1 0 389.467 1.877 20 30 GDEDRO N#Cc1cccc(C[N@H+]2CCC[C@H](CNC(=O)c3c[nH]c(-c4nn[nH]n4)c3)C2)c1 ZINC001571299157 946241715 /nfs/dbraw/zinc/24/17/15/946241715.db2.gz OOHVRJVEBOXVOV-MRXNPFEDSA-N 1 0 390.451 1.708 20 30 GDEDRO N#Cc1ccc(C(=O)N2CCC[C@H](CCNc3cc[nH+]cc3-c3nn[nH]n3)C2)[nH]1 ZINC001571303726 946344308 /nfs/dbraw/zinc/34/43/08/946344308.db2.gz WBOMNAOGAUKXDM-CYBMUJFWSA-N 1 0 391.439 1.238 20 30 GDEDRO C=C(C)C[NH+]1CCC(NC(=O)NCc2ccc(OC)c(-c3nn[nH]n3)c2)CC1 ZINC000823877649 946498999 /nfs/dbraw/zinc/49/89/99/946498999.db2.gz CEVFWOVFUKNMJY-UHFFFAOYSA-N 1 0 385.472 1.715 20 30 GDEDRO C#CCN(C)c1nnc(-c2cccc(-c3nn[nH]n3)c2)n1CC[N@H+]1CC=CCC1 ZINC001573282950 946702077 /nfs/dbraw/zinc/70/20/77/946702077.db2.gz OAEASFVBIAVUMD-UHFFFAOYSA-N 1 0 389.467 1.457 20 30 GDEDRO C#CCCCC(=O)N1C[C@@H](C[NH2+]Cc2ccccc2-c2nn[nH]n2)[C@H](OCC)C1 ZINC001573284458 946747243 /nfs/dbraw/zinc/74/72/43/946747243.db2.gz DAUINZURMZKKKF-IEBWSBKVSA-N 1 0 396.495 1.623 20 30 GDEDRO C#CCCCC(=O)NC1(CO)CC[NH+](Cc2ccccc2-c2nn[nH]n2)CC1 ZINC001573284864 946759769 /nfs/dbraw/zinc/75/97/69/946759769.db2.gz NNYUGYRDAYJZLB-UHFFFAOYSA-N 1 0 382.468 1.113 20 30 GDEDRO C#CCO[C@H](C)C(=O)N(CC[N@H+](C)Cc1ccc(-c2nn[nH]n2)s1)C(C)C ZINC001573285087 946768633 /nfs/dbraw/zinc/76/86/33/946768633.db2.gz CPZKQRDKCVGVCA-CQSZACIVSA-N 1 0 390.513 1.635 20 30 GDEDRO C#CCO[C@@H](C)C(=O)N[C@@](C)(C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1)C1CC1 ZINC001573285238 946773529 /nfs/dbraw/zinc/77/35/29/946773529.db2.gz FUNHQDGWGKHSQR-XOBRGWDASA-N 1 0 382.468 1.280 20 30 GDEDRO C#CCO[C@@H](C)C(=O)N1CCC(C[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC001573286331 946803040 /nfs/dbraw/zinc/80/30/40/946803040.db2.gz ZASJTDHNVWKLBI-HNNXBMFYSA-N 1 0 382.468 1.233 20 30 GDEDRO C#Cc1ccc(C(=O)NCC[C@H](C)[NH2+]Cc2ccccc2-c2nn[nH]n2)nc1 ZINC001573286710 946816853 /nfs/dbraw/zinc/81/68/53/946816853.db2.gz AJIYJWRJYYPDLN-AWEZNQCLSA-N 1 0 375.436 1.541 20 30 GDEDRO C#Cc1ccc(C(=O)N[C@@H](C)C[N@H+](C)Cc2ccc(-c3nn[nH]n3)s2)nc1 ZINC001573289435 946886494 /nfs/dbraw/zinc/88/64/94/946886494.db2.gz YXUMYSNIRQIAQJ-LBPRGKRZSA-N 1 0 381.465 1.555 20 30 GDEDRO C#Cc1ccc(C(=O)N[C@H]2CCC[N@H+](Cc3cccc(-c4nn[nH]n4)c3)C2)nc1 ZINC001573290191 946899067 /nfs/dbraw/zinc/89/90/67/946899067.db2.gz GLWHCQTUCAIGLF-SFHVURJKSA-N 1 0 387.447 1.637 20 30 GDEDRO C#Cc1ccccc1CC(=O)NCC1([NH2+]Cc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC001573291311 946916644 /nfs/dbraw/zinc/91/66/44/946916644.db2.gz ZJDXGHCCQIJHAI-UHFFFAOYSA-N 1 0 386.459 1.829 20 30 GDEDRO C#Cc1cncc(C(=O)NCCC[N@@H+](CC)Cc2ccc(-c3nn[nH]n3)cc2)c1 ZINC001573292078 946928463 /nfs/dbraw/zinc/92/84/63/946928463.db2.gz OFZMKUCEHTVBEF-UHFFFAOYSA-N 1 0 389.463 1.885 20 30 GDEDRO C=C(Br)C[NH2+][C@@H](C)C[C@@H](C)NC(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001573292127 946928952 /nfs/dbraw/zinc/92/89/52/946928952.db2.gz OWXRPDLVFZFVCI-VHSXEESVSA-N 1 0 382.266 1.590 20 30 GDEDRO C=C(Br)C[NH2+]C[C@H]1CCCN1C(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001573292903 946942982 /nfs/dbraw/zinc/94/29/82/946942982.db2.gz GROQNEWFXAVDGT-SNVBAGLBSA-N 1 0 380.250 1.298 20 30 GDEDRO C=C(Br)C[NH2+]CC1CC(NC(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1 ZINC001573293147 946948522 /nfs/dbraw/zinc/94/85/22/946948522.db2.gz NBNWPJVGXSUNJS-UHFFFAOYSA-N 1 0 380.250 1.201 20 30 GDEDRO C=C(C)C(C)(C)C(=O)N1CCO[C@@H]([C@@H](C)Nc2cc[nH+]cc2-c2nn[nH]n2)C1 ZINC001573293111 946949679 /nfs/dbraw/zinc/94/96/79/946949679.db2.gz MDNVTNFDRGJPGY-CZUORRHYSA-N 1 0 385.472 1.314 20 30 GDEDRO C[C@@H]([NH2+]Cc1cc(-c2nn[nH]n2)ccc1F)C1CCN(C(=O)[C@@H](C)C#N)CC1 ZINC001573563690 946984960 /nfs/dbraw/zinc/98/49/60/946984960.db2.gz CBRAVNAOCPFRKA-QWHCGFSZSA-N 1 0 385.447 1.882 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1CCC[C@@H]([NH2+]Cc2cccc(-c3nn[nH]n3)c2)C1 ZINC001573294346 946985421 /nfs/dbraw/zinc/98/54/21/946985421.db2.gz CPJCTIYXCIDMNA-QYZOEREBSA-N 1 0 396.495 1.929 20 30 GDEDRO C[C@H](C#N)C(=O)N1CC[C@@]2(C1)CCC[N@H+](Cc1ccc(-c3nn[nH]n3)s1)C2 ZINC001573564065 946987436 /nfs/dbraw/zinc/98/74/36/946987436.db2.gz FGBRMZWXDDMPIS-ACJLOTCBSA-N 1 0 385.497 1.902 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC[C@H]2[C@H]1CC[N@@H+]2Cc1ccc(-c2nn[nH]n2)cc1F ZINC001573567217 947037916 /nfs/dbraw/zinc/03/79/16/947037916.db2.gz KFBIHZGOMLKRAV-OAUYIBNBSA-N 1 0 383.431 1.731 20 30 GDEDRO C[C@H](C#N)C(=O)N1C[C@@H]2CCC[C@]2(C[NH2+]Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573571049 947100437 /nfs/dbraw/zinc/10/04/37/947100437.db2.gz XTPLAKYUMVWCJP-VBHSOAQHSA-N 1 0 385.497 1.806 20 30 GDEDRO C[C@H](C#N)C(=O)N[C@@H](C[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1)C1CCCC1 ZINC001573571764 947102155 /nfs/dbraw/zinc/10/21/55/947102155.db2.gz AQFFEPVVVDBNTJ-PXAZEXFGSA-N 1 0 385.447 1.930 20 30 GDEDRO C=C[C@](C)(CC)C(=O)N1CCO[C@H](CNc2cc(C)[nH+]cc2-c2nn[nH]n2)C1 ZINC001573307179 947178252 /nfs/dbraw/zinc/17/82/52/947178252.db2.gz PWWSEJBPTDUUOY-AUUYWEPGSA-N 1 0 385.472 1.234 20 30 GDEDRO C=C[C@](C)(O)CC(=O)N1CCC[C@@H](C[NH2+]Cc2ccccc2-c2nn[nH]n2)C1 ZINC001573309382 947197711 /nfs/dbraw/zinc/19/77/11/947197711.db2.gz IDWDHGGTPZSAQI-YWZLYKJASA-N 1 0 384.484 1.522 20 30 GDEDRO C=C[C@](C)(O)CC(=O)NC[C@@H]1CCC[N@@H+]1Cc1ccc(-c2nn[nH]n2)s1 ZINC001573309500 947199938 /nfs/dbraw/zinc/19/99/38/947199938.db2.gz JOFYJTJDAHGHCU-SJCJKPOMSA-N 1 0 376.486 1.336 20 30 GDEDRO C[C@H](C#N)C(=O)NC[C@H]1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccc(-c2nn[nH]n2)s1 ZINC001573584442 947221687 /nfs/dbraw/zinc/22/16/87/947221687.db2.gz WAUOMHCIRCRIFU-YIYPIFLZSA-N 1 0 385.497 1.947 20 30 GDEDRO C[C@@H](C#N)C(=O)N[C@]12CCC[C@H]1C[N@H+](Cc1ccc(-c3nn[nH]n3)cc1F)C2 ZINC001573584938 947240668 /nfs/dbraw/zinc/24/06/68/947240668.db2.gz AWJACHNALMIBGH-ODYMNIRHSA-N 1 0 383.431 1.636 20 30 GDEDRO C=C[C@@H](CC)CC(=O)N1CCO[C@H](C[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001573316138 947269422 /nfs/dbraw/zinc/26/94/22/947269422.db2.gz SAYUXNIAIRRDKT-MAUKXSAKSA-N 1 0 384.484 1.786 20 30 GDEDRO CC#CC[NH2+]CC1([C@@H]2CCCCN2C(=O)c2ccc(-c3nn[nH]n3)[nH]2)CCC1 ZINC001573359117 947678624 /nfs/dbraw/zinc/67/86/24/947678624.db2.gz VPWDNVPZJUBWRZ-KRWDZBQOSA-N 1 0 381.484 1.973 20 30 GDEDRO C[C@@H]1CCCN(C(=O)C#CC2CC2)[C@@H]1CCNc1cc[nH+]cc1-c1nn[nH]n1 ZINC001576166040 949574439 /nfs/dbraw/zinc/57/44/39/949574439.db2.gz KYQRRHQEXHKHJT-RDTXWAMCSA-N 1 0 379.468 1.526 20 30 GDEDRO C[C@@H]1[C@H]([NH2+]Cc2ccc(C#N)s2)CCN1C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001575904757 950281418 /nfs/dbraw/zinc/28/14/18/950281418.db2.gz AOLPEUJGHDTEMM-QMTHXVAHSA-N 1 0 382.453 1.521 20 30 GDEDRO C[C@H]1[C@@H]([NH2+]Cc2ccc(C#N)cc2)CCN1C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001575905427 950293624 /nfs/dbraw/zinc/29/36/24/950293624.db2.gz CJSIMSNERYOXOT-LRDDRELGSA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@@H]1[C@H]([NH2+]Cc2ccccc2C#N)CCN1C(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001575914828 950503368 /nfs/dbraw/zinc/50/33/68/950503368.db2.gz WHCHQISYOCHYJY-IUODEOHRSA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@H](C[C@H](C)NC(=O)c1ccc(-c2nn[nH]n2)[nH]1)[NH2+]Cc1ccc(C#N)s1 ZINC001574527537 950890441 /nfs/dbraw/zinc/89/04/41/950890441.db2.gz DADCZHLZSKNHGX-MNOVXSKESA-N 1 0 384.469 1.815 20 30 GDEDRO C[C@H](C[C@H](C)NC(=O)c1ccc(C#N)[nH]1)[NH2+]Cc1ccc(-c2nn[nH]n2)cc1 ZINC001574528037 950922891 /nfs/dbraw/zinc/92/28/91/950922891.db2.gz KCGNSXYTHBEMHD-OLZOCXBDSA-N 1 0 378.440 1.753 20 30 GDEDRO N#Cc1cnn2c1[nH]c(C[NH2+][C@@H](Cc1ccccc1)[C@H](O)C(F)(F)F)cc2=O ZINC001560100017 1126207273 /nfs/dbraw/zinc/20/72/73/1126207273.db2.gz CKXGXVBBBPURSG-HOCLYGCPSA-N 1 0 391.353 1.931 20 30 GDEDRO C[NH+]=C(NCc1cn(C)nc1C(F)(F)F)N1CCS(=O)(=O)C(C)(C)C1 ZINC000158578435 530533775 /nfs/dbraw/zinc/53/37/75/530533775.db2.gz MZJBBRHEITWTOO-UHFFFAOYSA-N 1 0 381.424 1.023 20 30 GDEDRO C=CCNc1nnc(SCC(=O)NC[C@@H]2C[N@H+](CC(C)C)CCO2)s1 ZINC000019134025 530567805 /nfs/dbraw/zinc/56/78/05/530567805.db2.gz KCZBMAWZIWKSMZ-CYBMUJFWSA-N 1 0 385.559 1.701 20 30 GDEDRO C[NH+](C)C[C@H]1CN(S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)CCO1 ZINC000177660339 530707769 /nfs/dbraw/zinc/70/77/69/530707769.db2.gz TUGOJVQZKSEMCB-LBPRGKRZSA-N 1 0 377.388 1.528 20 30 GDEDRO CC[NH+]1CCN([C@@H]2CCN(S(=O)(=O)c3cc(C#N)ccc3Cl)C2)CC1 ZINC000184502480 530828722 /nfs/dbraw/zinc/82/87/22/530828722.db2.gz PKYTVEMODLFKIM-OAHLLOKOSA-N 1 0 382.917 1.612 20 30 GDEDRO C[NH+]1CCN(CCC(C)(C)NS(=O)(=O)c2cc(C#N)ccc2Cl)CC1 ZINC000185937502 530849196 /nfs/dbraw/zinc/84/91/96/530849196.db2.gz XAMVZMMABGQSJV-UHFFFAOYSA-N 1 0 384.933 1.906 20 30 GDEDRO C[NH+]1CCN(CCC(C)(C)NS(=O)(=O)c2ccc(C#N)c(Cl)c2)CC1 ZINC000185433974 530841956 /nfs/dbraw/zinc/84/19/56/530841956.db2.gz BBHIZPQRVZDXTE-UHFFFAOYSA-N 1 0 384.933 1.906 20 30 GDEDRO CS(=O)(=O)N[C@H]1CC[N@H+](CCC(=O)Nc2sc3c(c2C#N)CCC3)C1 ZINC000116889792 530908786 /nfs/dbraw/zinc/90/87/86/530908786.db2.gz AJJSQPQWBMSKKJ-NSHDSACASA-N 1 0 382.511 1.061 20 30 GDEDRO CC[NH+]1CCN(C[C@H](C)CNS(=O)(=O)c2ccc(Cl)c(C#N)c2)CC1 ZINC000193900748 530995826 /nfs/dbraw/zinc/99/58/26/530995826.db2.gz BTNAYICHSNKDHA-CQSZACIVSA-N 1 0 384.933 1.764 20 30 GDEDRO C[NH+]=C(NCCc1nc(C)c(C)s1)NCC1CCN(S(C)(=O)=O)CC1 ZINC000261672503 531095852 /nfs/dbraw/zinc/09/58/52/531095852.db2.gz CEPIPAFDPZFYTF-UHFFFAOYSA-N 1 0 387.575 1.139 20 30 GDEDRO CC[NH+]=C(NCc1sc(C)nc1C)NCC1CCN(S(C)(=O)=O)CC1 ZINC000261714157 531096663 /nfs/dbraw/zinc/09/66/63/531096663.db2.gz VTMHBFWAYYTCRU-UHFFFAOYSA-N 1 0 387.575 1.487 20 30 GDEDRO C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1cc(Br)ccc1OC ZINC000293467491 531423269 /nfs/dbraw/zinc/42/32/69/531423269.db2.gz UNZHPABEUSAGNH-UHFFFAOYSA-N 1 0 382.258 1.468 20 30 GDEDRO C[NH+](C)C[C@H]1CCN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C1 ZINC000293398061 531419014 /nfs/dbraw/zinc/41/90/14/531419014.db2.gz MHBFBHAZCQJIKI-LLVKDONJSA-N 1 0 379.258 1.669 20 30 GDEDRO C#CCNC(=O)CC[NH+]1CCN([C@H](C#N)c2ccc(Br)cc2)CC1 ZINC000293745659 531441492 /nfs/dbraw/zinc/44/14/92/531441492.db2.gz IFOLLMGSSJQDTI-QGZVFWFLSA-N 1 0 389.297 1.771 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)N1CC[C@@H]([NH2+]C)C1 ZINC000415307230 531473530 /nfs/dbraw/zinc/47/35/30/531473530.db2.gz XTVXUQNRJJZONV-GFCCVEGCSA-N 1 0 382.258 1.773 20 30 GDEDRO C[N@@H+]1CCC[C@H](N2CCN(S(=O)(=O)c3ccc(C#N)c(Cl)c3)CC2)C1 ZINC000362944937 531466793 /nfs/dbraw/zinc/46/67/93/531466793.db2.gz KEOSOQULVQXMBT-HNNXBMFYSA-N 1 0 382.917 1.612 20 30 GDEDRO C[C@H](NC(=O)C(=O)Nc1ccc(C#N)c(Br)c1)[C@@H]1CCC[NH2+]C1 ZINC000415347340 531477630 /nfs/dbraw/zinc/47/76/30/531477630.db2.gz ITYSMTBZWHORDJ-CMPLNLGQSA-N 1 0 379.258 1.764 20 30 GDEDRO C[NH+]1CCN(CCNC(=O)COc2cccc(Br)c2C#N)CC1 ZINC000449247815 531468759 /nfs/dbraw/zinc/46/87/59/531468759.db2.gz HOBSFURPEXWVCF-UHFFFAOYSA-N 1 0 381.274 1.063 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)NC[C@@H](C)C[NH2+]C ZINC000415407232 531483170 /nfs/dbraw/zinc/48/31/70/531483170.db2.gz AWVYODHLGXGBEY-NSHDSACASA-N 1 0 384.274 1.924 20 30 GDEDRO C#CC[N@@H+](CCC(=O)NC(N)=O)[C@@H]1CCOc2ccc(Br)cc21 ZINC000365205161 531628266 /nfs/dbraw/zinc/62/82/66/531628266.db2.gz AYYVQKKDTMELQM-CYBMUJFWSA-N 1 0 380.242 1.793 20 30 GDEDRO Cn1cc(Br)c(=O)c(NC(=O)N(CCC#N)CCC[NH+](C)C)c1 ZINC000596834457 531927728 /nfs/dbraw/zinc/92/77/28/531927728.db2.gz ZOZNFGBEQNMJBX-UHFFFAOYSA-N 1 0 384.278 1.847 20 30 GDEDRO CNS(=O)(=O)c1ccc(C[NH2+]C[C@@H](O)COc2ccccc2C#N)s1 ZINC000600718137 532051602 /nfs/dbraw/zinc/05/16/02/532051602.db2.gz QELZOOBKSHZQNV-CYBMUJFWSA-N 1 0 381.479 1.057 20 30 GDEDRO CNS(=O)(=O)c1ccc(C[NH2+]C[C@H](O)COc2ccccc2C#N)s1 ZINC000600718139 532051882 /nfs/dbraw/zinc/05/18/82/532051882.db2.gz QELZOOBKSHZQNV-ZDUSSCGKSA-N 1 0 381.479 1.057 20 30 GDEDRO Cc1cc(S(=O)(=O)N2CCN(C(=O)[C@H]([NH3+])CCCC#N)CC2)c(C)s1 ZINC000424112139 532084329 /nfs/dbraw/zinc/08/43/29/532084329.db2.gz IVSIDYHJLGGOJB-CQSZACIVSA-N 1 0 384.527 1.219 20 30 GDEDRO CCS(=O)(=O)C1CCN(C(=O)NCCC[N@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000331301411 532143536 /nfs/dbraw/zinc/14/35/36/532143536.db2.gz VDBMTVBURGODAQ-GASCZTMLSA-N 1 0 375.535 1.299 20 30 GDEDRO C[NH+](C)CC(C)(C)CNC(=O)C(=O)Nc1ccc(C#N)c(Br)c1 ZINC000287637274 532230259 /nfs/dbraw/zinc/23/02/59/532230259.db2.gz NOTAYLOAOYULQG-UHFFFAOYSA-N 1 0 381.274 1.963 20 30 GDEDRO C#CCC[NH+]1CCC(NC(=O)CSCc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000735375993 598930144 /nfs/dbraw/zinc/93/01/44/598930144.db2.gz VULVTXRYMDRGDM-UHFFFAOYSA-N 1 0 384.509 1.704 20 30 GDEDRO C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)Nc1ccn(CC[NH+](C)C)n1 ZINC000819745825 599285689 /nfs/dbraw/zinc/28/56/89/599285689.db2.gz SCKRVZWPQOMULP-UHFFFAOYSA-N 1 0 395.471 1.845 20 30 GDEDRO COCC[N@@H+](Cc1ccc(C#N)cc1)C[C@@H](O)c1ccc(-c2nn[nH]n2)cc1 ZINC000821690327 606890376 /nfs/dbraw/zinc/89/03/76/606890376.db2.gz FXVBWMADVSJUOC-LJQANCHMSA-N 1 0 378.436 1.920 20 30 GDEDRO C[N@H+](CCCOc1ccc(-c2nn[nH]n2)cc1)CCCc1[nH]nc(N)c1C#N ZINC000825923624 608034287 /nfs/dbraw/zinc/03/42/87/608034287.db2.gz PBTOPJYILXEVPN-UHFFFAOYSA-N 1 0 381.444 1.377 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)N2CCO[C@@H](c3cccc(-c4nn[nH]n4)c3)C2)CC1 ZINC000823919730 608063184 /nfs/dbraw/zinc/06/31/84/608063184.db2.gz OPHQWNNSZVZPLF-GOSISDBHSA-N 1 0 397.483 1.600 20 30 GDEDRO N#CCc1ccc(OC[C@@H](O)C[NH2+]C2(c3cccc(-c4nn[nH]n4)c3)CC2)cc1 ZINC000826382659 608529789 /nfs/dbraw/zinc/52/97/89/608529789.db2.gz PFWTXDQOLYUGMB-SFHVURJKSA-N 1 0 390.447 1.951 20 30 GDEDRO C=CC[NH+](CC=C)[C@H](CNC(=O)[C@@H](O)c1ccc(-c2nn[nH]n2)cc1)C(C)C ZINC000823903680 609228942 /nfs/dbraw/zinc/22/89/42/609228942.db2.gz HGLMGBSAZUHJOD-MSOLQXFVSA-N 1 0 384.484 1.715 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2CC[C@@H]([NH+]3CCCC3)C2)ccc1Br ZINC000559605217 650734392 /nfs/dbraw/zinc/73/43/92/650734392.db2.gz OESHFMPSKYJOTM-CQSZACIVSA-N 1 0 391.269 1.956 20 30 GDEDRO C[NH+]=C(NCC1CCN(S(=O)(=O)C(F)F)CC1)N1CCSC(C)(C)C1 ZINC000261658830 645114878 /nfs/dbraw/zinc/11/48/78/645114878.db2.gz BMZMGXLOICRFFQ-UHFFFAOYSA-N 1 0 398.545 1.654 20 30 GDEDRO CC[C@]1(C)CCN(C(NCC2CCN(S(=O)(=O)C(F)F)CC2)=[NH+]C)C1 ZINC000261704670 645115673 /nfs/dbraw/zinc/11/56/73/645115673.db2.gz GNYAPGFFEWTNHI-MRXNPFEDSA-N 1 0 380.505 1.948 20 30 GDEDRO C[NH+]=C(NCc1ccc(Cl)s1)N1CCC([C@]2(C)NC(=O)NC2=O)CC1 ZINC000261799404 645117566 /nfs/dbraw/zinc/11/75/66/645117566.db2.gz RHPXIZPVBYXGRS-INIZCTEOSA-N 1 0 383.905 1.787 20 30 GDEDRO CC[NH+]=C(NC[C@]1(O)CCSC1)N[C@H]1CCN(c2ncccc2Cl)C1 ZINC000262017704 645121416 /nfs/dbraw/zinc/12/14/16/645121416.db2.gz YCEPOHRADZHAGB-SUMWQHHRSA-N 1 0 383.949 1.737 20 30 GDEDRO C[NH+]=C(NCc1nc(C)c(C)s1)NC[C@]1(N2CCOCC2)CCSC1 ZINC000262370417 645129317 /nfs/dbraw/zinc/12/93/17/645129317.db2.gz ILIBAEYBEVOHCA-QGZVFWFLSA-N 1 0 383.587 1.633 20 30 GDEDRO Cc1nnc([C@H](C)NC(NC[C@H]2CCS(=O)(=O)C2)=[NH+]C2CCCC2)s1 ZINC000262445297 645130855 /nfs/dbraw/zinc/13/08/55/645130855.db2.gz VDNLOBKZAPVGHS-WCQYABFASA-N 1 0 385.559 1.820 20 30 GDEDRO C[NH+]=C(NCCn1cncn1)N[C@H]1CCN(c2ccccc2Br)C1 ZINC000262820121 645140785 /nfs/dbraw/zinc/14/07/85/645140785.db2.gz SKDQZMXPGXYCJL-ZDUSSCGKSA-N 1 0 392.305 1.485 20 30 GDEDRO CC(C)(CNC(=[NH2+])N1CCN(c2ccc(Cl)cc2)CC1)NS(C)(=O)=O ZINC000304739465 645240080 /nfs/dbraw/zinc/24/00/80/645240080.db2.gz BFTMDHKYDNQMPB-UHFFFAOYSA-N 1 0 387.937 1.105 20 30 GDEDRO CCSc1nnc(NC(=O)NC2CC[NH+](C3CCN(C)CC3)CC2)s1 ZINC000328598277 645272132 /nfs/dbraw/zinc/27/21/32/645272132.db2.gz BBCBXZXVTNHQJG-UHFFFAOYSA-N 1 0 384.575 2.535 20 30 GDEDRO C[C@H](CNC(=O)c1csc(S(=O)(=O)N2CCOCC2)c1)[N@H+](C)C1CC1 ZINC000328843588 645281758 /nfs/dbraw/zinc/28/17/58/645281758.db2.gz QPDWZVMTVGHSOO-GFCCVEGCSA-N 1 0 387.527 1.556 20 30 GDEDRO 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CC(C)(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)N[C@H]2C[NH2+]C[C@H]2C#N)c1 ZINC000834480726 655069721 /nfs/dbraw/zinc/06/97/21/655069721.db2.gz VICLVHQFAYJXDT-YGRLFVJLSA-N 1 0 384.889 1.258 20 30 GDEDRO Cc1c(C(=O)N[C@H]2C[NH2+]C[C@@H]2C#N)nnn1-c1cccc(Br)c1 ZINC000834489240 655070027 /nfs/dbraw/zinc/07/00/27/655070027.db2.gz LBYIZJHISQJMMN-GWCFXTLKSA-N 1 0 375.230 1.180 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)Cc1csc(NC(=O)Cc2cccs2)n1 ZINC000834521421 655071699 /nfs/dbraw/zinc/07/16/99/655071699.db2.gz IIZBRDFJEJKZOR-MFKMUULPSA-N 1 0 375.479 1.156 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)N1CCN(c2ccc(Br)cn2)CC1 ZINC000836487448 655145645 /nfs/dbraw/zinc/14/56/45/655145645.db2.gz OORTXCHOPFJMTQ-UHFFFAOYSA-N 1 0 394.317 1.631 20 30 GDEDRO C=C(C[NH+](C)C)C(=O)NC[C@H](CO)Cc1cc(Br)ccc1OC ZINC000837068141 655165086 /nfs/dbraw/zinc/16/50/86/655165086.db2.gz ZHZOTFFTRFIGDY-CYBMUJFWSA-N 1 0 385.302 1.843 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)NC[C@@H](CO)Cc1cccc(Br)c1 ZINC000838623421 655221160 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COc1cc(I)ccc1NC(=O)N[C@H]1C[NH2+]C[C@H]1C#N ZINC000841253325 655317456 /nfs/dbraw/zinc/31/74/56/655317456.db2.gz GTUKOFKYCNSOEK-KCJUWKMLSA-N 1 0 386.193 1.533 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@@H](CC)C[NH+]2CCCC2)s1 ZINC000820041743 655401700 /nfs/dbraw/zinc/40/17/00/655401700.db2.gz QIZKJISDTLVPKM-AWEZNQCLSA-N 1 0 385.555 1.746 20 30 GDEDRO C=CCNS(=O)(=O)c1cc(C(=O)N[C@H](CC[NH3+])C(F)(F)F)ccc1F ZINC000825207105 655485788 /nfs/dbraw/zinc/48/57/88/655485788.db2.gz DDTIWPLFOPSYQL-GFCCVEGCSA-N 1 0 383.367 1.300 20 30 GDEDRO C=CCn1c(SCC(=O)NC2CC[NH+](C)CC2)nc2sccc2c1=O ZINC000865345103 655917619 /nfs/dbraw/zinc/91/76/19/655917619.db2.gz NCTFQSCOFJDEME-UHFFFAOYSA-N 1 0 378.523 1.947 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)c1c(F)ccc(I)c1Cl ZINC000870940014 656256965 /nfs/dbraw/zinc/25/69/65/656256965.db2.gz FBRBXNHJCCPCIH-MUWHJKNJSA-N 1 0 393.587 1.925 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(Cc2nc(CC3CC[NH2+]CC3)no2)s1 ZINC000872170905 656319098 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O=C1CC[C@H]([NH+]2C[C@H]3[C@H](C2)C(F)(F)C(F)(F)C(F)(F)C3(F)F)C(=O)N1 ZINC000932949136 657233658 /nfs/dbraw/zinc/23/36/58/657233658.db2.gz OFOSCTIPTSFSBZ-ACZMJKKPSA-N 1 0 380.235 1.894 20 30 GDEDRO COCC[N@@H+]1CCC[C@@H]1CNC(=O)Nc1ccc(Br)c(C#N)n1 ZINC000883086202 657268574 /nfs/dbraw/zinc/26/85/74/657268574.db2.gz OPOSIRMJYBLPMI-LLVKDONJSA-N 1 0 382.262 1.948 20 30 GDEDRO N#C[C@H]1C[NH2+]CC12CC(C(=O)N1CCC(n3cc(Br)cn3)CC1)C2 ZINC000884135040 657328710 /nfs/dbraw/zinc/32/87/10/657328710.db2.gz ZMXMMHOPYNZCLG-JZLYGMAVSA-N 1 0 392.301 1.948 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)CCN2C(=S)N=NC2c2cccs2)CC1 ZINC000900665904 659131951 /nfs/dbraw/zinc/13/19/51/659131951.db2.gz CTAAFLFZBXEDMP-UHFFFAOYSA-N 1 0 375.523 1.899 20 30 GDEDRO C=CCC[C@H]([NH2+]CCS(=O)(=O)N=S(C)(C)=O)[C@@H]1Cc2ccccc2O1 ZINC000903227065 659305802 /nfs/dbraw/zinc/30/58/02/659305802.db2.gz RKSMWGQDSKHEFW-RDJZCZTQSA-N 1 0 386.539 1.972 20 30 GDEDRO N#Cc1c(Br)cccc1S(=O)(=O)NCCN1CCC([NH3+])CC1 ZINC000903565371 659342905 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NRJASZBTEFQTFV-CXAGYDPISA-N 1 0 390.451 1.849 20 30 GDEDRO Cc1cc(N2C[C@@H](NC(=O)c3c[nH]c(C#N)c3)CC[C@@H]2C)c(-c2nn[nH]n2)c[nH+]1 ZINC001571303415 946332825 /nfs/dbraw/zinc/33/28/25/946332825.db2.gz QJRLAXIONLLCEW-JSGCOSHPSA-N 1 0 391.439 1.557 20 30 GDEDRO C#CCCCC(=O)N[C@@H]1[C@H]2C[N@@H+](Cc3cc(-c4nn[nH]n4)ccc3OC)C[C@H]21 ZINC001573284255 946741575 /nfs/dbraw/zinc/74/15/75/946741575.db2.gz WLOFTWZPEXORRM-MNZLEMJZSA-N 1 0 380.452 1.225 20 30 GDEDRO C#CCCCC(=O)N1C[C@@H](C)[C@@H](C[NH2+]Cc2cc(F)ccc2-c2nn[nH]n2)C1 ZINC001573285012 946764195 /nfs/dbraw/zinc/76/41/95/946764195.db2.gz PYTAEFQPPWXDBZ-ZBFHGGJFSA-N 1 0 384.459 1.993 20 30 GDEDRO C#Cc1ccc(C(=O)NCC[C@@H](C)[NH2+]Cc2ccccc2-c2nn[nH]n2)nc1 ZINC001573286712 946817923 /nfs/dbraw/zinc/81/79/23/946817923.db2.gz AJIYJWRJYYPDLN-CQSZACIVSA-N 1 0 375.436 1.541 20 30 GDEDRO C=C(Br)C[NH2+][C@H](C)C[C@@H](C)NC(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001573291414 946919599 /nfs/dbraw/zinc/91/95/99/946919599.db2.gz BVEOBOLRAYIIKP-NXEZZACHSA-N 1 0 382.266 1.590 20 30 GDEDRO C=C(Br)C[NH2+][C@@H](CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1)C1CC1 ZINC001573291850 946924157 /nfs/dbraw/zinc/92/41/57/946924157.db2.gz KRRHRPSDYUPHHM-LBPRGKRZSA-N 1 0 380.250 1.201 20 30 GDEDRO C=C(Br)C[NH2+][C@H]1CN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C[C@H]1C ZINC001573292859 946942115 /nfs/dbraw/zinc/94/21/15/946942115.db2.gz FMCDZEVAKLXNBA-PELKAZGASA-N 1 0 380.250 1.154 20 30 GDEDRO C=C(Br)C[NH2+]C[C@H]1C[C@H](NC(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001573293142 946948465 /nfs/dbraw/zinc/94/84/65/946948465.db2.gz MYIQUDZNZBADTI-HOMQSWHASA-N 1 0 380.250 1.201 20 30 GDEDRO C=C(Br)C[NH2+][C@@H]1CCN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)[C@H]1C ZINC001573293210 946951229 /nfs/dbraw/zinc/95/12/29/946951229.db2.gz OUQKQYGYNKMZAH-VHSXEESVSA-N 1 0 380.250 1.296 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC2(C[NH+](Cc3ccc(-c4nn[nH]n4)c(F)c3)C2)CC1 ZINC001573564786 946997203 /nfs/dbraw/zinc/99/72/03/946997203.db2.gz KTZOBCPEIHCAAS-ZDUSSCGKSA-N 1 0 383.431 1.590 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)NC[C@@H]1CCN(c2cc(C)[nH+]cc2-c2nn[nH]n2)C1 ZINC001573295846 947029739 /nfs/dbraw/zinc/02/97/39/947029739.db2.gz UXUHOPPGDDHXHN-MPGHIAIKSA-N 1 0 397.483 1.494 20 30 GDEDRO C[C@H](C#N)C(=O)N1CC[C@H]2CC[C@@H](C1)[N@@H+]2Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001573567657 947052514 /nfs/dbraw/zinc/05/25/14/947052514.db2.gz QDNFHEBVKLTKDP-WQVCFCJDSA-N 1 0 383.431 1.731 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC[C@]2(CC[N@H+](Cc3cccc(-c4nn[nH]n4)c3)C2)C1 ZINC001573568094 947064520 /nfs/dbraw/zinc/06/45/20/947064520.db2.gz XRTIIELDNHNGCD-FOIQADDNSA-N 1 0 379.468 1.841 20 30 GDEDRO C[C@H](C#N)C(=O)N1CC[C@]2(C1)CCC[N@H+](Cc1ccccc1-c1nn[nH]n1)C2 ZINC001573568122 947068436 /nfs/dbraw/zinc/06/84/36/947068436.db2.gz YAAOXMKAQOPJDJ-FOIQADDNSA-N 1 0 379.468 1.841 20 30 GDEDRO C=C(C)[C@@H](CC(=O)N[C@@H]1[C@H]2CN(c3cc[nH+]cc3-c3nn[nH]n3)C[C@H]21)OCC ZINC001573298790 947082194 /nfs/dbraw/zinc/08/21/94/947082194.db2.gz GRWFRMXIKIYTOK-KKBFJZEXSA-N 1 0 383.456 1.184 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC[C@H]2C[N@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C[C@H]21 ZINC001573570728 947090700 /nfs/dbraw/zinc/09/07/00/947090700.db2.gz SNCNHDGQSANMPL-GDZNZVCISA-N 1 0 383.431 1.588 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N1CCC[C@@H]1CN(C)c1cc(C)[nH+]cc1-c1nn[nH]n1 ZINC001573310337 947220379 /nfs/dbraw/zinc/22/03/79/947220379.db2.gz WRDNPAMVXBTCPI-AUUYWEPGSA-N 1 0 385.472 1.324 20 30 GDEDRO C=CCC1(C(=O)NC[C@@H](O)C[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)CCCC1 ZINC001573326809 947379839 /nfs/dbraw/zinc/37/98/39/947379839.db2.gz WCZGEKFUQUUAAQ-KRWDZBQOSA-N 1 0 384.484 1.570 20 30 GDEDRO C=CCCO[C@H](C)C(=O)N[C@@H]1CCCC[C@H]1Nc1cc[nH+]cc1-c1nn[nH]n1 ZINC001573335608 947482293 /nfs/dbraw/zinc/48/22/93/947482293.db2.gz BFVQNVXFZDFRHP-KBRIMQKVSA-N 1 0 385.472 1.504 20 30 GDEDRO C=C[C@@H]1OCC[C@H]1C(=O)NC[C@H]1CCCC[N@@H+]1Cc1cccc(-c2nn[nH]n2)c1 ZINC001573352051 947624222 /nfs/dbraw/zinc/62/42/22/947624222.db2.gz YXPFYXSRJAGZND-QRVBRYPASA-N 1 0 396.495 1.929 20 30 GDEDRO C=C(C)Cn1c(-c2ccc(-c3nn[nH]n3)cc2)nnc1N1CC[NH+](C2CC2)CC1 ZINC001346582138 948507211 /nfs/dbraw/zinc/50/72/11/948507211.db2.gz IAQNRHCEOSHHDA-UHFFFAOYSA-N 1 0 391.483 1.986 20 30 GDEDRO C[C@@H](NC(=O)CSCC#N)C1C[NH+](Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001575283653 949880582 /nfs/dbraw/zinc/88/05/82/949880582.db2.gz QPADGYWVSBVGFG-SNVBAGLBSA-N 1 0 377.499 1.121 20 30 GDEDRO C[C@H]1[C@@H](NC(=O)c2cc(C#N)c[nH]2)CCC[N@@H+]1Cc1ccc(-c2nn[nH]n2)cc1 ZINC001575890783 949965817 /nfs/dbraw/zinc/96/58/17/949965817.db2.gz ZVSINIRATCGCID-GUYCJALGSA-N 1 0 390.451 1.849 20 30 GDEDRO C[C@@H](CNC(=O)c1c[nH]c(C#N)c1)[N@H+](C)Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001574982580 950171472 /nfs/dbraw/zinc/17/14/72/950171472.db2.gz DSIDNIFYTICEEG-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO C[C@H]1[C@@H]([NH2+]Cc2ccccc2-c2nn[nH]n2)CCN1C(=O)c1ccc(C#N)[nH]1 ZINC001575915248 950510513 /nfs/dbraw/zinc/51/05/13/950510513.db2.gz WQGJDRKGUUXLFL-LRDDRELGSA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@@H](C[NH2+]Cc1ccc(C#N)cc1F)N(C)C(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001575103013 951872287 /nfs/dbraw/zinc/87/22/87/951872287.db2.gz QTSKURZSARCYCU-NSHDSACASA-N 1 0 382.403 1.456 20 30 GDEDRO N#Cc1ccccc1C[NH2+]CC1CC(NC(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1 ZINC001571120455 952503978 /nfs/dbraw/zinc/50/39/78/952503978.db2.gz NDEASVTYDSATPE-UHFFFAOYSA-N 1 0 376.424 1.365 20 30 GDEDRO C=C(Br)C[NH2+]C1CC(N(C)C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001571153382 952686010 /nfs/dbraw/zinc/68/60/10/952686010.db2.gz QFTAUPVILVMZMW-UHFFFAOYSA-N 1 0 380.250 1.296 20 30 GDEDRO COc1ccc(-c2nn[nH]n2)cc1C[N@@H+]1CCC2(CN(C(=O)[C@@H](C)C#N)C2)C1 ZINC001571183330 952876507 /nfs/dbraw/zinc/87/65/07/952876507.db2.gz XJFPAXLHQRAGMU-ZDUSSCGKSA-N 1 0 381.440 1.069 20 30 GDEDRO C#CC[NH+](CC#C)CCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl ZINC000174049905 530642300 /nfs/dbraw/zinc/64/23/00/530642300.db2.gz XXEGACZWKJESHV-UHFFFAOYSA-N 1 0 381.885 1.487 20 30 GDEDRO C[NH+](C)CCCN(CCC#N)C(=O)CNC(=O)c1cccc(Br)c1 ZINC000176641170 530687980 /nfs/dbraw/zinc/68/79/80/530687980.db2.gz CKLIWEVAMKLIBQ-UHFFFAOYSA-N 1 0 395.301 1.873 20 30 GDEDRO C#CCOc1ccc(Br)cc1C[NH2+]CC1(C(N)=O)CCOCC1 ZINC000119520892 530927263 /nfs/dbraw/zinc/92/72/63/530927263.db2.gz XLLKQCKJMWELJA-UHFFFAOYSA-N 1 0 381.270 1.833 20 30 GDEDRO COc1nc(N2CCN(Cc3cc(C#N)n(C)c3)CC2)ncc1Br ZINC000191321206 530946954 /nfs/dbraw/zinc/94/69/54/530946954.db2.gz JCFCCTVIGPZPOG-UHFFFAOYSA-N 1 0 391.273 1.780 20 30 GDEDRO N#Cc1cc(S(=O)(=O)N2CCCC[C@@H]2CNC(=O)CC[NH3+])ccc1Cl ZINC000194767918 531010025 /nfs/dbraw/zinc/01/00/25/531010025.db2.gz MWOVOCYFPKHCRW-CYBMUJFWSA-N 1 0 384.889 1.220 20 30 GDEDRO C[NH+]=C(NCC[S@@](=O)Cc1ccccc1)N1CCS(=O)(=O)C(C)(C)C1 ZINC000262018507 531105735 /nfs/dbraw/zinc/10/57/35/531105735.db2.gz YHNYLVIHDIMUNG-XMMPIXPASA-N 1 0 385.555 1.020 20 30 GDEDRO COC[C@]1(CNS(=O)(=O)c2cc(Br)cc(C#N)c2)CCC[NH2+]1 ZINC000262330221 531116943 /nfs/dbraw/zinc/11/69/43/531116943.db2.gz RPMDENMGTXIAAS-CQSZACIVSA-N 1 0 388.287 1.368 20 30 GDEDRO CCN(CC)S(=O)(=O)c1ccc(CCNC(=[NH2+])N[C@H](C)COC)s1 ZINC000264326077 531179160 /nfs/dbraw/zinc/17/91/60/531179160.db2.gz YTRDGYIMJXPMRX-GFCCVEGCSA-N 1 0 376.548 1.260 20 30 GDEDRO CO[C@@H]1CCN(S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C[NH3+])C1 ZINC000440851167 531347841 /nfs/dbraw/zinc/34/78/41/531347841.db2.gz UTRAIAOFICHCRR-VXGBXAGGSA-N 1 0 377.388 1.704 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(C(=O)NC[C@@]2([NH+](C)C)CCSC2)cc1 ZINC000267092210 531396063 /nfs/dbraw/zinc/39/60/63/531396063.db2.gz IQMJFKNMAGZQFO-KRWDZBQOSA-N 1 0 383.539 1.318 20 30 GDEDRO C#CC[N@@H+](C)CCCNC(=O)c1ccc(OC)c(I)n1 ZINC000294084924 531461076 /nfs/dbraw/zinc/46/10/76/531461076.db2.gz WZJNPESCYUHKEG-UHFFFAOYSA-N 1 0 387.221 1.380 20 30 GDEDRO C[C@H](NC(=O)C(=O)Nc1ccc(Br)c(C#N)c1)[C@H]1CCC[NH2+]C1 ZINC000415349287 531477583 /nfs/dbraw/zinc/47/75/83/531477583.db2.gz LTZSMRULHSXHRH-QWRGUYRKSA-N 1 0 379.258 1.764 20 30 GDEDRO C=CCOc1ccc(Br)cc1NC(=O)C(=O)N1CCC[C@H]([NH3+])C1 ZINC000415267573 531470857 /nfs/dbraw/zinc/47/08/57/531470857.db2.gz ILMNSCMZWJUSSF-LBPRGKRZSA-N 1 0 382.258 1.902 20 30 GDEDRO C[N@H+]1C[C@H]2CN(C(=O)C(=O)Nc3ccc(Br)c(C#N)c3)C[C@H]2C1 ZINC000294413320 531478130 /nfs/dbraw/zinc/47/81/30/531478130.db2.gz TWYXRICBLVPATN-TXEJJXNPSA-N 1 0 377.242 1.279 20 30 GDEDRO C[C@H]1CCN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C[C@@H]1C[NH3+] ZINC000415844458 531542361 /nfs/dbraw/zinc/54/23/61/531542361.db2.gz JATVFHZTSLYNRK-JQWIXIFHSA-N 1 0 379.258 1.703 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N[C@@H]2CC[C@@H]3C[NH2+]C[C@@H]3C2)cc1Br ZINC000415868529 531546741 /nfs/dbraw/zinc/54/67/41/531546741.db2.gz CKZJQJFDXCCPND-FRRDWIJNSA-N 1 0 391.269 1.764 20 30 GDEDRO C=CCNC(=O)NC(=O)[C@H](C)N(C)C[C@H](O)c1ccccc1Br ZINC000295377498 531569101 /nfs/dbraw/zinc/56/91/01/531569101.db2.gz QHENWQIVZIWHNY-FZMZJTMJSA-N 1 0 384.274 1.815 20 30 GDEDRO Cn1ccnc1N1CCN(S(=O)(=O)c2ccc(CC#N)cc2Cl)CC1 ZINC000451338467 531592793 /nfs/dbraw/zinc/59/27/93/531592793.db2.gz TZAIMVLAHBCYIY-UHFFFAOYSA-N 1 0 379.873 1.650 20 30 GDEDRO C=CC[C@]1(C(=O)NCCNC(=O)c2cccc(Br)c2)CCC[NH2+]1 ZINC000662554581 531688196 /nfs/dbraw/zinc/68/81/96/531688196.db2.gz QORRKXKBMMNEEE-QGZVFWFLSA-N 1 0 380.286 1.993 20 30 GDEDRO Cc1c(NC(=O)C(=O)N[C@@H]2CCC[N@@H+](C)C2)ccc(Br)c1C#N ZINC000591872373 531743173 /nfs/dbraw/zinc/74/31/73/531743173.db2.gz DJSQTSRDIYHNTN-LLVKDONJSA-N 1 0 379.258 1.778 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)N[C@H](C(N)=O)c1cccc(Br)c1 ZINC000297027406 531750452 /nfs/dbraw/zinc/75/04/52/531750452.db2.gz VSXRIKPGSYMLRG-AWEZNQCLSA-N 1 0 381.274 1.230 20 30 GDEDRO CO[C@H]1CCN(S(=O)(=O)c2ccc(C#N)c(Br)c2)[C@@H](C[NH3+])C1 ZINC000592386071 531784171 /nfs/dbraw/zinc/78/41/71/531784171.db2.gz BFDPYEXCDIZFBD-NEPJUHHUSA-N 1 0 388.287 1.448 20 30 GDEDRO C[N@@H+]1CCC[C@H]1C(=O)N1CCN(c2ncc(Br)cc2C#N)CC1 ZINC000297565499 531801942 /nfs/dbraw/zinc/80/19/42/531801942.db2.gz RUWOXUHXUCILRU-AWEZNQCLSA-N 1 0 378.274 1.459 20 30 GDEDRO C[NH+](C)C[C@](C)(O)CNC(=O)C1CN(c2ccc(Br)cc2C#N)C1 ZINC000592780401 531799050 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C[C@H]1C[C@H](NC(=O)C(=O)Nc2cccc(C#N)c2Br)CC[N@@H+]1C ZINC000419667969 531949447 /nfs/dbraw/zinc/94/94/47/531949447.db2.gz CPFQZSVGTFSHFF-CMPLNLGQSA-N 1 0 379.258 1.858 20 30 GDEDRO N#Cc1cccc(NC(=O)C(=O)N[C@H]2CC[N@@H+](C3CC3)C2)c1Br ZINC000419681777 531955376 /nfs/dbraw/zinc/95/53/76/531955376.db2.gz RUURCPIDZSFROL-NSHDSACASA-N 1 0 377.242 1.612 20 30 GDEDRO CS(=O)(=O)N1CCC[N@H+](CCC(=O)Nc2ccc(C#N)c(Cl)c2)CC1 ZINC000299209861 531967282 /nfs/dbraw/zinc/96/72/82/531967282.db2.gz BXNFFNSBYBPWKR-UHFFFAOYSA-N 1 0 384.889 1.508 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)N[C@@H](C(N)=O)c2cccc(Br)c2)CC1 ZINC000299467710 531993402 /nfs/dbraw/zinc/99/34/02/531993402.db2.gz UGWQECIBIRFJBO-OAHLLOKOSA-N 1 0 378.270 1.437 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2C[C@@H]3CC[C@@H]([NH3+])[C@H]3C2)cc1Br ZINC000574973596 532006651 /nfs/dbraw/zinc/00/66/51/532006651.db2.gz YDLVOXCZZGJRBA-VHRBIJSZSA-N 1 0 377.242 1.455 20 30 GDEDRO CS[C@@H]1CN(C(=O)Nc2nc(CN3CCOCC3)cs2)C[C@@H]1[NH+](C)C ZINC000329029734 532094439 /nfs/dbraw/zinc/09/44/39/532094439.db2.gz WTRAGGODMFJDKC-UONOGXRCSA-N 1 0 385.559 1.498 20 30 GDEDRO C[C@H](CCS(C)(=O)=O)NC(=O)NC1CC[NH+]([C@@H]2CCCC[C@H]2O)CC1 ZINC000331107360 532137196 /nfs/dbraw/zinc/13/71/96/532137196.db2.gz JGPJPQWGAWUJDC-FVQBIDKESA-N 1 0 375.535 1.081 20 30 GDEDRO N#Cc1ccc(C(=O)N2CCC[N@H+](Cc3ccc(-c4nn[nH]n4)cc3)CC2)cn1 ZINC000737709455 599020154 /nfs/dbraw/zinc/02/01/54/599020154.db2.gz LHJSIFIWOSQYOT-UHFFFAOYSA-N 1 0 388.435 1.481 20 30 GDEDRO C[NH+](C)CCN(Cc1cccc(C#N)c1)C(=O)Cc1cccc(-c2nn[nH]n2)c1 ZINC000821586220 606538296 /nfs/dbraw/zinc/53/82/96/606538296.db2.gz OPPIMNKFDZDPPR-UHFFFAOYSA-N 1 0 389.463 1.871 20 30 GDEDRO CN(CCC#N)C(=O)CC[NH+]1CCC(Oc2cccc(-c3nn[nH]n3)c2)CC1 ZINC000825914760 608204401 /nfs/dbraw/zinc/20/44/01/608204401.db2.gz MZMQYEGNVYFHHH-UHFFFAOYSA-N 1 0 383.456 1.472 20 30 GDEDRO CC(C)[C@@H](C#N)N1CCN(C(=O)C[NH2+][C@H](C)c2cccc(-c3nn[nH]n3)c2)CC1 ZINC000824556160 608487143 /nfs/dbraw/zinc/48/71/43/608487143.db2.gz ZZEPYDYCZBBCQW-CRAIPNDOSA-N 1 0 396.499 1.210 20 30 GDEDRO CN(C)C(NCc1ccccc1)=[NH+]C[C@@H](O)CS(=O)(=O)c1cccs1 ZINC000130775646 644741127 /nfs/dbraw/zinc/74/11/27/644741127.db2.gz KTHBBXGBIBSJLQ-OAHLLOKOSA-N 1 0 381.523 1.590 20 30 GDEDRO CC[NH+]=C(NC[C@H]1CCCN1S(C)(=O)=O)N1CCS[C@@H](C(C)C)C1 ZINC000153748079 644798329 /nfs/dbraw/zinc/79/83/29/644798329.db2.gz MGTMZHLLRYFTBH-HUUCEWRRSA-N 1 0 376.592 1.449 20 30 GDEDRO [NH2+]=C(NCc1nnc(-c2ccc(Br)cc2)[nH]1)NC[C@H]1CCCO1 ZINC000171042962 644872891 /nfs/dbraw/zinc/87/28/91/644872891.db2.gz MHYUWWKOFFXOAZ-GFCCVEGCSA-N 1 0 379.262 1.818 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)Nc1ccnn1C1CC[NH+](CC)CC1 ZINC000179881374 644938858 /nfs/dbraw/zinc/93/88/58/644938858.db2.gz ZJEGGAVQBPNGGP-UHFFFAOYSA-N 1 0 384.278 1.503 20 30 GDEDRO C[NH+]=C(NCC1CCN(S(C)(=O)=O)CC1)N[C@@H]1CCC[C@@H](SC)C1 ZINC000261742883 645116916 /nfs/dbraw/zinc/11/69/16/645116916.db2.gz ZYJUDRXLPMEILQ-HUUCEWRRSA-N 1 0 376.592 1.497 20 30 GDEDRO CCCNC(=[NH+]CC)N1CCN(c2ncc(Br)c(OC)n2)CC1 ZINC000261771631 645116927 /nfs/dbraw/zinc/11/69/27/645116927.db2.gz PISNZUNICBNLQY-UHFFFAOYSA-N 1 0 385.310 1.745 20 30 GDEDRO C[NH+]=C(NC[C@H]1CCN(S(C)(=O)=O)C1)N1CCSC2(CCCCC2)C1 ZINC000261755430 645116933 /nfs/dbraw/zinc/11/69/33/645116933.db2.gz CLSCEGZFSKKUIK-OAHLLOKOSA-N 1 0 388.603 1.595 20 30 GDEDRO [NH2+]=C(NCc1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCSCC1 ZINC000262022995 645121144 /nfs/dbraw/zinc/12/11/44/645121144.db2.gz YPQLUXWXMWKNSO-UHFFFAOYSA-N 1 0 382.555 1.725 20 30 GDEDRO C[NH+]=C(NCC(=O)N(C)C)N[C@H]1CCN(c2ccccc2Br)C1 ZINC000262249403 645126323 /nfs/dbraw/zinc/12/63/23/645126323.db2.gz BQDWTLLFZZUWCU-LBPRGKRZSA-N 1 0 382.306 1.281 20 30 GDEDRO C[NH+]=C(NC[C@]1(O)CCSC1)N1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000262619032 645135967 /nfs/dbraw/zinc/13/59/67/645135967.db2.gz CJOSIJXGSPRALN-GOSISDBHSA-N 1 0 382.961 1.901 20 30 GDEDRO Cn1cc(Br)c(CNC(=[NH2+])N2CCN(c3ccc(F)cc3)CC2)n1 ZINC000263135908 645147318 /nfs/dbraw/zinc/14/73/18/645147318.db2.gz NPDGZCNZDFOSED-UHFFFAOYSA-N 1 0 395.280 1.959 20 30 GDEDRO CC(C)(C)NC(=[NH2+])NC[C@H](O)COc1ccc(I)cc1 ZINC000303975261 645239381 /nfs/dbraw/zinc/23/93/81/645239381.db2.gz IZFJVLDJPDRPGB-NSHDSACASA-N 1 0 391.253 1.734 20 30 GDEDRO CS(=O)(=O)CC1(CNC(=[NH2+])NCc2ccc(OC(F)(F)F)cc2)CC1 ZINC000304656832 645239424 /nfs/dbraw/zinc/23/94/24/645239424.db2.gz ILMLWQAHLIKOEB-UHFFFAOYSA-N 1 0 379.404 1.814 20 30 GDEDRO [NH2+]=C(NCCc1cccs1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1 ZINC000304754207 645239795 /nfs/dbraw/zinc/23/97/95/645239795.db2.gz LSTUBMQQXCBLPK-UHFFFAOYSA-N 1 0 398.476 1.757 20 30 GDEDRO Cc1nsc(N2CCCN(C(=O)NC[C@]3([NH+](C)C)CCSC3)CC2)n1 ZINC000330087065 645342693 /nfs/dbraw/zinc/34/26/93/645342693.db2.gz SQMHYGPXIGGKLX-MRXNPFEDSA-N 1 0 384.575 1.710 20 30 GDEDRO C[C@H]1CN(C(=O)NCc2ccc(S(C)(=O)=O)s2)CC[N@@H+]1CC(C)(C)O ZINC000330984015 645447590 /nfs/dbraw/zinc/44/75/90/645447590.db2.gz YEPRZBNJISLIJM-LBPRGKRZSA-N 1 0 389.543 1.343 20 30 GDEDRO C[C@H](NC(=O)c1ccc(Br)s1)C(=O)NC1(C#N)CC[NH+](C)CC1 ZINC000518533629 648601634 /nfs/dbraw/zinc/60/16/34/648601634.db2.gz IKKKMCJDGXQPIV-JTQLQIEISA-N 1 0 399.314 1.733 20 30 GDEDRO CO[C@@H]1CCN(S(=O)(=O)c2cccc(Br)c2C#N)[C@@H](C[NH3+])C1 ZINC000574039715 651511583 /nfs/dbraw/zinc/51/15/83/651511583.db2.gz PEUJBSFCLKJVSW-GHMZBOCLSA-N 1 0 388.287 1.448 20 30 GDEDRO N#Cc1sccc1S(=O)(=O)NCc1ccccc1C[N@H+]1CC[C@@H](O)C1 ZINC000593576330 652218887 /nfs/dbraw/zinc/21/88/87/652218887.db2.gz QTCLBUUYVQGCSI-OAHLLOKOSA-N 1 0 377.491 1.665 20 30 GDEDRO Cn1c(Cl)ncc1S(=O)(=O)N(CC[NH+](C)C)Cc1ccc(C#N)cc1 ZINC000769397684 654459697 /nfs/dbraw/zinc/45/96/97/654459697.db2.gz WJTHHADBEKWOEV-UHFFFAOYSA-N 1 0 381.889 1.698 20 30 GDEDRO C#CCC[NH+]1CCC(NC(=O)CNC(=O)c2cccc(Br)c2)CC1 ZINC000740748575 654671958 /nfs/dbraw/zinc/67/19/58/654671958.db2.gz PYNXEEHIPAQZTM-UHFFFAOYSA-N 1 0 392.297 1.783 20 30 GDEDRO C#CCC[NH+]1CCC(NC(=O)c2nc3ncc(Br)cn3n2)CC1 ZINC000743491039 654717079 /nfs/dbraw/zinc/71/70/79/654717079.db2.gz YGDQYMDXMIBQQP-UHFFFAOYSA-N 1 0 377.246 1.104 20 30 GDEDRO C#CCC[NH+]1CCC(NC(=O)CNS(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000743491707 654717094 /nfs/dbraw/zinc/71/70/94/654717094.db2.gz LOKBRCSHEOLIMV-UHFFFAOYSA-N 1 0 389.930 1.284 20 30 GDEDRO C=C(C[NH+](C)C)C(=O)NCCNS(=O)(=O)c1cccc(Cl)c1Cl ZINC000804351759 654992769 /nfs/dbraw/zinc/99/27/69/654992769.db2.gz CLYYVYCNTLZSPF-UHFFFAOYSA-N 1 0 380.297 1.506 20 30 GDEDRO CCO[C@@H](CNC(=O)COc1cccc(Br)c1C#N)C[NH+](C)C ZINC000831713432 654993810 /nfs/dbraw/zinc/99/38/10/654993810.db2.gz MCYKWIKXIVSMFZ-LBPRGKRZSA-N 1 0 384.274 1.782 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)NCC1([NH+]2CCSCC2)CCCC1 ZINC000789705250 655031172 /nfs/dbraw/zinc/03/11/72/655031172.db2.gz AMUDCOUGJSNBLQ-UHFFFAOYSA-N 1 0 390.347 1.489 20 30 GDEDRO C[NH+](C)CCCNC(=S)NN=Cc1cc(O)c(O)c(Br)c1 ZINC000757575906 655041073 /nfs/dbraw/zinc/04/10/73/655041073.db2.gz SLVIXYDGSPDLBL-UHFFFAOYSA-N 1 0 375.292 1.610 20 30 GDEDRO COc1ccc(Br)cc1C(=O)CCC(=O)N[C@@H]1C[NH2+]C[C@@H]1C#N ZINC000834501128 655070959 /nfs/dbraw/zinc/07/09/59/655070959.db2.gz ZLXPLSGIFWVOPX-GXFFZTMASA-N 1 0 380.242 1.648 20 30 GDEDRO CC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@H]2C[NH2+]C[C@H]2C#N)c1 ZINC000834517333 655071460 /nfs/dbraw/zinc/07/14/60/655071460.db2.gz UNNIMSGEINKYSU-ABAIWWIYSA-N 1 0 384.889 1.210 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)N[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H]1C ZINC000807545775 655086035 /nfs/dbraw/zinc/08/60/35/655086035.db2.gz KYIGYLDVCIPVOX-IUODEOHRSA-N 1 0 380.286 1.648 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)N1CCC(n2cc(Br)cn2)CC1 ZINC000836489230 655145585 /nfs/dbraw/zinc/14/55/85/655145585.db2.gz VWAMNKBFKUJQJO-UHFFFAOYSA-N 1 0 382.306 1.947 20 30 GDEDRO C#CCC[NH+]1CCC(NC(=O)CNS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000810428833 655160506 /nfs/dbraw/zinc/16/05/06/655160506.db2.gz OTKOGALJFJRIFO-UHFFFAOYSA-N 1 0 383.901 1.222 20 30 GDEDRO CC[N@@H+]1CCC[C@@H]1CNC(=S)N1CCN(c2snc(C)c2C#N)CC1 ZINC000811711862 655203170 /nfs/dbraw/zinc/20/31/70/655203170.db2.gz XYHSTGMYFBXFEW-CQSZACIVSA-N 1 0 378.571 1.804 20 30 GDEDRO C#CCNC(=O)CC[NH2+][C@H]1CCN(c2ccc(Br)c(C)c2)C1=O ZINC000764941008 655225477 /nfs/dbraw/zinc/22/54/77/655225477.db2.gz SDEBWGYABWNJFD-HNNXBMFYSA-N 1 0 378.270 1.592 20 30 GDEDRO NS(=O)(=O)c1ccc(N[NH2+]C2=C[C@@H](C(F)(F)F)OCC2)c([N+](=O)[O-])c1 ZINC000814687086 655273542 /nfs/dbraw/zinc/27/35/42/655273542.db2.gz NYVGERIBDGBSLJ-NSHDSACASA-N 1 0 382.320 1.751 20 30 GDEDRO C#CC[N@H+](C)CCCNc1c(F)cc(S(N)(=O)=O)cc1Br ZINC000814929647 655276082 /nfs/dbraw/zinc/27/60/82/655276082.db2.gz NNCZANGVGPFQHM-UHFFFAOYSA-N 1 0 378.267 1.603 20 30 GDEDRO COC(=O)c1cc(NC(=O)N[C@H]2C[NH2+]C[C@H]2C#N)c(Br)cc1F ZINC000841125517 655309200 /nfs/dbraw/zinc/30/92/00/655309200.db2.gz OTCMTQLVVUEEAY-KRTXAFLBSA-N 1 0 385.193 1.608 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@H]1NC(=O)Nc1ccnn1Cc1cccc(Br)c1 ZINC000841199767 655313594 /nfs/dbraw/zinc/31/35/94/655313594.db2.gz ZNNJKJPZHAMJQO-GXTWGEPZSA-N 1 0 389.257 1.927 20 30 GDEDRO COc1ccc(NC(=O)N[C@H]2C[NH2+]C[C@@H]2C#N)c(I)c1 ZINC000841215538 655314796 /nfs/dbraw/zinc/31/47/96/655314796.db2.gz NRNRKQRORGYSFY-UFBFGSQYSA-N 1 0 386.193 1.533 20 30 GDEDRO COC(=O)c1cc(NC(=O)N[C@H]2C[NH2+]C[C@H]2C#N)c(C)cc1Br ZINC000841239221 655316677 /nfs/dbraw/zinc/31/66/77/655316677.db2.gz XIIDNMVRNRIBFZ-RNCFNFMXSA-N 1 0 381.230 1.777 20 30 GDEDRO O=C(NCC[NH2+]C[C@@H](O)c1cccc(Br)c1)C1N=CC=CC1=O ZINC000819050618 655383992 /nfs/dbraw/zinc/38/39/92/655383992.db2.gz UGBCJFFMFQWRIA-PQDJCJPTSA-N 1 0 380.242 1.599 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N(CC)[C@H]2CC[N@H+](CC)C2)s1 ZINC000824442101 655475298 /nfs/dbraw/zinc/47/52/98/655475298.db2.gz JSYBHYZDNSGVPX-AWEZNQCLSA-N 1 0 385.555 1.698 20 30 GDEDRO Cc1cc(Br)ccc1NC(=O)CNC(=O)C#CC1CC[NH2+]CC1 ZINC000852804187 655623036 /nfs/dbraw/zinc/62/30/36/655623036.db2.gz KRWSFGLRXCBLBD-UHFFFAOYSA-N 1 0 378.270 1.815 20 30 GDEDRO C=CCN1C(=S)N=NC1c1sc(NC(=O)[C@@H]2CCO[C@@H]2C[NH3+])nc1C ZINC000852808792 655623177 /nfs/dbraw/zinc/62/31/77/655623177.db2.gz JYUIVSKSYGJBAL-NXEZZACHSA-N 1 0 380.499 1.487 20 30 GDEDRO 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530847719 /nfs/dbraw/zinc/84/77/19/530847719.db2.gz WLGZAFOHEKWWHQ-UHFFFAOYSA-N 1 0 384.274 1.929 20 30 GDEDRO C[NH+](C)CCn1nnnc1SCC(=O)Nc1ccccc1SCC#N ZINC000108119554 530855985 /nfs/dbraw/zinc/85/59/85/530855985.db2.gz WJEVCKTXALSOFV-UHFFFAOYSA-N 1 0 377.499 1.581 20 30 GDEDRO C[C@H](NC(=[NH2+])NCCN1CCCS1(=O)=O)c1ccc(Cl)cc1Cl ZINC000104183127 530837489 /nfs/dbraw/zinc/83/74/89/530837489.db2.gz WHWDJHFAYKVROO-JTQLQIEISA-N 1 0 379.313 1.994 20 30 GDEDRO Cc1cc(NC(=O)C(=O)N(CCC#N)CCC[NH+](C)C)ncc1Br ZINC000194066630 530998722 /nfs/dbraw/zinc/99/87/22/530998722.db2.gz JRLJSJCDPFWCIX-UHFFFAOYSA-N 1 0 396.289 1.785 20 30 GDEDRO C[NH+]=C(NCC1CCN(S(C)(=O)=O)CC1)NCC(C)(C)c1cccs1 ZINC000261737745 531098051 /nfs/dbraw/zinc/09/80/51/531098051.db2.gz YZBPILPFXBCOMC-UHFFFAOYSA-N 1 0 386.587 1.862 20 30 GDEDRO CC[NH+]=C(NC[C@H](O)c1ccc(Cl)cc1)N1CCS(=O)(=O)C(C)(C)C1 ZINC000261935994 531103025 /nfs/dbraw/zinc/10/30/25/531103025.db2.gz CMHYBOMZBHJKSG-HNNXBMFYSA-N 1 0 387.933 1.848 20 30 GDEDRO C[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N1CC[C@H](Oc2ccccc2Cl)C1 ZINC000262335864 531117395 /nfs/dbraw/zinc/11/73/95/531117395.db2.gz BUJURBIACXAPAW-KBPBESRZSA-N 1 0 385.917 1.803 20 30 GDEDRO COCCN(CCC#N)S(=O)(=O)NC[C@H](c1cccs1)[NH+]1CCCC1 ZINC000409531745 531256303 /nfs/dbraw/zinc/25/63/03/531256303.db2.gz XQFYCRLJCJJNLM-OAHLLOKOSA-N 1 0 386.543 1.581 20 30 GDEDRO CCCN(C(=O)C(=O)Nc1ccc(Br)c(C#N)c1)[C@H]1CC[NH2+]C1 ZINC000415397517 531482391 /nfs/dbraw/zinc/48/23/91/531482391.db2.gz VTUNWWPKFILXHX-ZDUSSCGKSA-N 1 0 379.258 1.860 20 30 GDEDRO COC[C@@]1(CNC(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CCC[NH2+]1 ZINC000415712600 531518432 /nfs/dbraw/zinc/51/84/32/531518432.db2.gz VLPFZQQQDBFURA-INIZCTEOSA-N 1 0 395.257 1.144 20 30 GDEDRO C[NH+]1CCC(C#N)(NC(=O)CNC(=O)c2ccc(Br)cc2)CC1 ZINC000547776894 531496331 /nfs/dbraw/zinc/49/63/31/531496331.db2.gz JHWHNZKIWNNNMU-UHFFFAOYSA-N 1 0 379.258 1.283 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)NC[C@H]2CCC[C@@H]([NH3+])C2)cc1Br ZINC000415805361 531534610 /nfs/dbraw/zinc/53/46/10/531534610.db2.gz IWJVDTAFMKKDCP-CMPLNLGQSA-N 1 0 379.258 1.893 20 30 GDEDRO N#Cc1cc(Br)ccc1CC(=O)NC[C@@H](O)C[NH+]1CCCCC1 ZINC000593538194 531841400 /nfs/dbraw/zinc/84/14/00/531841400.db2.gz NKZGQIXEIYYKNE-MRXNPFEDSA-N 1 0 380.286 1.826 20 30 GDEDRO C[NH+]1CCN(c2ncccc2CNS(=O)(=O)c2ccsc2C#N)CC1 ZINC000593536659 531841713 /nfs/dbraw/zinc/84/17/13/531841713.db2.gz BOXKLGGQMNYHCI-UHFFFAOYSA-N 1 0 377.495 1.245 20 30 GDEDRO C=CCC[C@H](CO)NC(=O)C(=O)Nc1ccc(CN(C)C)c(Br)c1 ZINC000454062088 531844267 /nfs/dbraw/zinc/84/42/67/531844267.db2.gz UHPGODOWDPBGNK-CQSZACIVSA-N 1 0 398.301 1.893 20 30 GDEDRO COc1ncc(Br)cc1C[N@H+](C)CCCc1[nH]nc(N)c1C#N ZINC000595397694 531879432 /nfs/dbraw/zinc/87/94/32/531879432.db2.gz XGIGBKXRHIKEIC-UHFFFAOYSA-N 1 0 379.262 2.094 20 30 GDEDRO C[C@@H]1CC[N@H+](C)CCN1C(=O)C(=O)Nc1cccc(C#N)c1Br ZINC000419692091 531957768 /nfs/dbraw/zinc/95/77/68/531957768.db2.gz FTFKWWDZPJOPOD-LLVKDONJSA-N 1 0 379.258 1.812 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)NCCCC[NH3+] ZINC000419825361 531974044 /nfs/dbraw/zinc/97/40/44/531974044.db2.gz AWNYXGJPAKREOG-UHFFFAOYSA-N 1 0 386.265 1.958 20 30 GDEDRO N#Cc1cc(Br)ccc1C(=O)N1CCC([N@@H+]2CC[C@H](O)C2)CC1 ZINC000598450743 531982869 /nfs/dbraw/zinc/98/28/69/531982869.db2.gz IEDLCXGJVHKGSD-HNNXBMFYSA-N 1 0 378.270 1.992 20 30 GDEDRO N#Cc1ccc(CN2CCC(O)(C[NH+]3CCOCC3)CC2)c(Br)c1 ZINC000374803249 532137367 /nfs/dbraw/zinc/13/73/67/532137367.db2.gz ZDZRHKWHIBPPAL-UHFFFAOYSA-N 1 0 394.313 1.980 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2C[C@@H]3CCC[C@@H]([NH3+])[C@H]3C2)cc1Br ZINC000332360872 532182372 /nfs/dbraw/zinc/18/23/72/532182372.db2.gz QOBPTEZFEBFFDV-CORIIIEPSA-N 1 0 391.269 1.845 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2C[C@@H]3CC[NH2+]C[C@H]3C2)ccc1Br ZINC000332362852 532182375 /nfs/dbraw/zinc/18/23/75/532182375.db2.gz XHSVNLSSLZNNJK-JQWIXIFHSA-N 1 0 377.242 1.327 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)N2CC[C@H]3[NH2+]CC[C@H]3C2)cc1Br ZINC000332567716 532196057 /nfs/dbraw/zinc/19/60/57/532196057.db2.gz VAMNNFLVXXSFOY-SMDDNHRTSA-N 1 0 377.242 1.470 20 30 GDEDRO C[C@@H](CNC(=O)C(=O)Nc1ccc(C#N)c(Br)c1)[N@H+](C)C1CC1 ZINC000287479439 532217663 /nfs/dbraw/zinc/21/76/63/532217663.db2.gz FKCLXQMMAUWQJO-JTQLQIEISA-N 1 0 379.258 1.858 20 30 GDEDRO CS(=O)(=O)N[C@@H]1CCCC[C@@H]1[NH2+][C@H]1CCN(c2sccc2C#N)C1=O ZINC000334059410 532262684 /nfs/dbraw/zinc/26/26/84/532262684.db2.gz XWBBMLCBJKKZIF-MJBXVCDLSA-N 1 0 382.511 1.175 20 30 GDEDRO N#Cc1cnn2c1NC[C@H](C[NH2+]CCSCc1ccccc1-c1nn[nH]n1)C2 ZINC000737729074 598519482 /nfs/dbraw/zinc/51/94/82/598519482.db2.gz ZPJCFRSCCFZACM-ZDUSSCGKSA-N 1 0 395.496 1.500 20 30 GDEDRO C=CC1CC[NH+](CC(=O)Nc2c(-c3nn[nH]n3)cnn2-c2ccccc2)CC1 ZINC000735410174 598704483 /nfs/dbraw/zinc/70/44/83/598704483.db2.gz WKMVPOCVOIPPFU-UHFFFAOYSA-N 1 0 378.440 1.889 20 30 GDEDRO NC(=[NH+]OCc1ccccc1-c1nn[nH]n1)c1ccc(N2CCC(O)CC2)cc1 ZINC000822850269 599646772 /nfs/dbraw/zinc/64/67/72/599646772.db2.gz CYEAOAHPTXHYGS-UHFFFAOYSA-N 1 0 393.451 1.665 20 30 GDEDRO C#CCC[NH+]1CCC(NS(=O)(=O)c2ccc(Cl)c(-c3nn[nH]n3)c2)CC1 ZINC000819697925 606336929 /nfs/dbraw/zinc/33/69/29/606336929.db2.gz ONDSURMCLAXPPY-UHFFFAOYSA-N 1 0 394.888 1.286 20 30 GDEDRO C=CC[N@H+](Cc1cccc(-c2nn[nH]n2)c1)C[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000819745873 606646170 /nfs/dbraw/zinc/64/61/70/606646170.db2.gz SLFBZMDJWYEJAN-INIZCTEOSA-N 1 0 390.513 1.526 20 30 GDEDRO C#CC[N@H+]1CCC[C@@H]1COC(=O)CCCOc1ccc(-c2nn[nH]n2)cc1OC ZINC000823850498 607923898 /nfs/dbraw/zinc/92/38/98/607923898.db2.gz PHEVAHNWIUECJI-MRXNPFEDSA-N 1 0 399.451 1.675 20 30 GDEDRO C#CC[N@H+]1CCC[C@@H]1COC(=O)c1c(C)oc(-n2cccc2)c1-c1nn[nH]n1 ZINC000823850236 607923944 /nfs/dbraw/zinc/92/39/44/607923944.db2.gz LJQYAQOWWONCIO-CQSZACIVSA-N 1 0 380.408 1.813 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)Nc2cc(-c3nn[nH]n3)cc([N+](=O)[O-])c2Cl)CC1 ZINC000823850004 608160211 /nfs/dbraw/zinc/16/02/11/608160211.db2.gz GRUUIMNVTCCUJK-UHFFFAOYSA-N 1 0 389.803 1.712 20 30 GDEDRO C#CC[C@H]([NH2+]CCS(=O)(=O)c1ccc(-c2nn[nH]n2)cc1)c1ccccc1 ZINC000823838332 608517004 /nfs/dbraw/zinc/51/70/04/608517004.db2.gz OGLJRCBHECNBBB-SFHVURJKSA-N 1 0 381.461 1.995 20 30 GDEDRO COc1cc(C[NH2+]C[C@@H](O)CN(C)CCC#N)cc(Br)c1OC ZINC000563881461 650741819 /nfs/dbraw/zinc/74/18/19/650741819.db2.gz JDTVJYGJYKPRBQ-CYBMUJFWSA-N 1 0 386.290 1.762 20 30 GDEDRO COC(=O)c1cc(Br)cc(C(=O)NC2(C#N)CC[NH+](C)CC2)c1 ZINC000564637857 650763011 /nfs/dbraw/zinc/76/30/11/650763011.db2.gz CLLXMZHRQCHGOE-UHFFFAOYSA-N 1 0 380.242 1.953 20 30 GDEDRO CC[NH+]=C(NC[C@@]1(N2CCOCC2)CCSC1)N1CCSC(C)(C)C1 ZINC000261989793 645120545 /nfs/dbraw/zinc/12/05/45/645120545.db2.gz SEKVVKAUBSFSLA-SFHVURJKSA-N 1 0 386.631 1.987 20 30 GDEDRO CC[C@@H]1CCC[C@H](NC(NCCS(=O)(=O)N2CCSCC2)=[NH+]C)C1 ZINC000262793405 645139471 /nfs/dbraw/zinc/13/94/71/645139471.db2.gz PADVKDIQASUVPU-CABCVRRESA-N 1 0 376.592 1.499 20 30 GDEDRO CC[N@@H+]1CC[C@H](N(C)C(=O)NCCS(=O)(=O)N2CCSCC2)C[C@@H]1C ZINC000330135077 645343947 /nfs/dbraw/zinc/34/39/47/645343947.db2.gz SKWDHPKDUMLWMO-GJZGRUSLSA-N 1 0 392.591 1.084 20 30 GDEDRO N#Cc1cccc(S(=O)(=O)CC[NH2+]C[C@H]2CCN(CC(F)(F)F)C2)c1 ZINC000569568247 651004219 /nfs/dbraw/zinc/00/42/19/651004219.db2.gz IYAXNMWFCGVZRW-CQSZACIVSA-N 1 0 375.416 1.806 20 30 GDEDRO CC[N@@H+]1C[C@@]2(C[C@@H](O)[C@H](NS(=O)(=O)c3ccc(C#N)s3)C2)[C@@H]1C(C)C ZINC000920301864 660269358 /nfs/dbraw/zinc/26/93/58/660269358.db2.gz GTMCVCPLOYOEFG-TXCZRRACSA-N 1 0 383.539 1.768 20 30 GDEDRO C[NH+](C)CCNS(=O)(=O)c1cccc(NC(=O)c2sccc2C#N)c1 ZINC000462768413 647544090 /nfs/dbraw/zinc/54/40/90/647544090.db2.gz YECJIEZBKYPTKA-UHFFFAOYSA-N 1 0 378.479 1.712 20 30 GDEDRO CCO[C@@H](CNS(=O)(=O)c1cccc(Br)c1C#N)C[NH+](C)C ZINC000921634365 660317026 /nfs/dbraw/zinc/31/70/26/660317026.db2.gz UBEPCIDGPMUDNI-NSHDSACASA-N 1 0 390.303 1.566 20 30 GDEDRO C[NH+]1CCC(C#N)(NC(=O)[C@H]2CC(=O)Nc3ccc(Br)cc32)CC1 ZINC000573181132 651469962 /nfs/dbraw/zinc/46/99/62/651469962.db2.gz UQBWRCPETOSAFF-ZDUSSCGKSA-N 1 0 391.269 1.979 20 30 GDEDRO N#Cc1ccc(NC(=O)N2CCN3C(=O)[C@H]([NH3+])C[C@@H]3C2)cc1Br ZINC000574824127 651572032 /nfs/dbraw/zinc/57/20/32/651572032.db2.gz UJLDMLQJCQHIDN-DGCLKSJQSA-N 1 0 378.230 1.096 20 30 GDEDRO COCC[N@@H+]1CCC[C@H](NC(=O)COc2cccc(Br)c2C#N)C1 ZINC000590666588 652138523 /nfs/dbraw/zinc/13/85/23/652138523.db2.gz VVLLGYUXQRCYNL-ZDUSSCGKSA-N 1 0 396.285 1.927 20 30 GDEDRO CN(CCC#N)C[C@H](O)C[NH2+][C@H]1CCN(c2ccc(Cl)c(Cl)c2)C1=O ZINC000591758780 652164949 /nfs/dbraw/zinc/16/49/49/652164949.db2.gz KIFPCSPZWCWYQE-CJNGLKHVSA-N 1 0 385.295 1.895 20 30 GDEDRO N#Cc1cc(Br)ccc1CC(=O)N1CC[NH+]([C@@H]2CCC[C@@H]2O)CC1 ZINC000593452531 652212763 /nfs/dbraw/zinc/21/27/63/652212763.db2.gz BWGVJWQGXRINOP-SJORKVTESA-N 1 0 392.297 1.921 20 30 GDEDRO N#Cc1cc(Br)ccc1CC(=O)NC[C@@H]1CCCC[N@H+]1CCO ZINC000593732275 652245310 /nfs/dbraw/zinc/24/53/10/652245310.db2.gz LWCKNVKCWGMFIG-INIZCTEOSA-N 1 0 380.286 1.826 20 30 GDEDRO N#CCCCC[C@H]([NH3+])C(=O)N1CCN(c2ccc(Br)cn2)CC1 ZINC000594440578 652284696 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GDEDRO C#CCOc1ccc(Br)cc1C[NH2+]CCn1cc(C(=O)OC)nn1 ZINC000790615783 655052234 /nfs/dbraw/zinc/05/22/34/655052234.db2.gz YUEMPXKXGFBBIF-UHFFFAOYSA-N 1 0 393.241 1.629 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)CCC[S@@](=O)c1ccc(Br)cc1 ZINC000834485038 655070061 /nfs/dbraw/zinc/07/00/61/655070061.db2.gz QZMFSBAIUXUSRC-MHLYXQECSA-N 1 0 384.299 1.565 20 30 GDEDRO CC(C)(C)NS(=O)(=O)c1cc(C(=O)N[C@H]2C[NH2+]C[C@H]2C#N)ccc1Cl ZINC000834516795 655071421 /nfs/dbraw/zinc/07/14/21/655071421.db2.gz MBWOVVCQZDVXBX-YPMHNXCESA-N 1 0 384.889 1.258 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)NC1CC[NH+]([C@@H](C)c2ccncc2)CC1 ZINC000808932584 655115541 /nfs/dbraw/zinc/11/55/41/655115541.db2.gz RSHUSYHFXHDCGE-ZDUSSCGKSA-N 1 0 395.301 1.748 20 30 GDEDRO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCCS(=O)(=O)N(C)C ZINC000795198576 655166377 /nfs/dbraw/zinc/16/63/77/655166377.db2.gz BEOFKUDIVXIZLR-UHFFFAOYSA-N 1 0 387.575 1.476 20 30 GDEDRO C=CCS(=O)(=O)CC[NH2+][C@@H]1CCOC[C@@H]1[C@@H](C)NC(=O)OC(C)(C)C ZINC000796931649 655225889 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N#Cc1ccc(S(=O)(=O)CC[NH2+]CC[S@](=O)Cc2ccccc2)cc1 ZINC000819042296 655383726 /nfs/dbraw/zinc/38/37/26/655383726.db2.gz LGXYSRHCCHGPSA-DEOSSOPVSA-N 1 0 376.503 1.870 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)CC[NH2+]C[C@@H](O)c2ccc(Cl)c(F)c2)nc1 ZINC000843092464 655388169 /nfs/dbraw/zinc/38/81/69/655388169.db2.gz KBJPHMWAALRIOB-OAHLLOKOSA-N 1 0 383.832 1.843 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@@H]2C[N@H+](C3CC3)C[C@H]2C)s1 ZINC000820831375 655417779 /nfs/dbraw/zinc/41/77/79/655417779.db2.gz JZEFDQLVGIHETB-IUODEOHRSA-N 1 0 383.539 1.354 20 30 GDEDRO C=CCN1C(=S)N=NC1c1sc(NC(=O)[C@@H]2CCO[C@H]2C[NH3+])nc1C ZINC000852808795 655623188 /nfs/dbraw/zinc/62/31/88/655623188.db2.gz JYUIVSKSYGJBAL-ZJUUUORDSA-N 1 0 380.499 1.487 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)NCCC[NH+]2CCCCC2)s1 ZINC000873833664 656420708 /nfs/dbraw/zinc/42/07/08/656420708.db2.gz SXPFUQBMYKRXMI-UHFFFAOYSA-N 1 0 385.555 1.747 20 30 GDEDRO C#CCN(C1CC[NH+](C)CC1)S(=O)(=O)c1cc2c(cc1Cl)OCCO2 ZINC000922022976 656442795 /nfs/dbraw/zinc/44/27/95/656442795.db2.gz FJEKKPHHBLNNOB-UHFFFAOYSA-N 1 0 384.885 1.829 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)N[C@H]1CC[N@@H+](Cc2ccc(C)cc2)C1 ZINC000875703734 656554871 /nfs/dbraw/zinc/55/48/71/656554871.db2.gz IBECPNIOLKORJI-HNNXBMFYSA-N 1 0 380.286 1.710 20 30 GDEDRO C=C(Cl)C[C@H]([NH3+])C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000876564261 656614077 /nfs/dbraw/zinc/61/40/77/656614077.db2.gz HOIBFVJDCJYAQV-INIZCTEOSA-N 1 0 385.917 1.947 20 30 GDEDRO C=CCN1C(=S)N=NC1c1sc(NC(=O)[C@]2(C)C[NH2+]CCO2)nc1C ZINC000876574689 656615275 /nfs/dbraw/zinc/61/52/75/656615275.db2.gz IUULUGZYKYCBTE-HNNXBMFYSA-N 1 0 380.499 1.502 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)c2ccc(-n3cc(Br)cn3)nn2)CC1 ZINC000928656132 656920637 /nfs/dbraw/zinc/92/06/37/656920637.db2.gz MFYIVTQZZYPTOV-UHFFFAOYSA-N 1 0 389.257 1.252 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)CC1 ZINC000928661488 656920957 /nfs/dbraw/zinc/92/09/57/656920957.db2.gz VHWXZPIDVKIUQD-UHFFFAOYSA-N 1 0 383.901 1.418 20 30 GDEDRO C#CC[NH+]1CCC(NC(=O)c2cc(Br)c3ncc(C=O)n3c2)CC1 ZINC000928660337 656921049 /nfs/dbraw/zinc/92/10/49/656921049.db2.gz MJQAZFDPCUDWLU-UHFFFAOYSA-N 1 0 389.253 1.737 20 30 GDEDRO C[NH+]1CCN(c2ccc(CNS(=O)(=O)c3ccc(C#N)s3)cc2)CC1 ZINC000882662684 657182005 /nfs/dbraw/zinc/18/20/05/657182005.db2.gz KNBNRGNUXCBBKQ-UHFFFAOYSA-N 1 0 376.507 1.850 20 30 GDEDRO Cn1nnnc1CC[NH+]1C[C@@H]2[C@@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F ZINC000932945276 657232611 /nfs/dbraw/zinc/23/26/11/657232611.db2.gz UNZOICGCVVMZOE-RNFRBKRXSA-N 1 0 379.255 1.855 20 30 GDEDRO N#Cc1nc(NC(=O)NC[C@@H]2C[N@@H+]3CCC[C@H]3CO2)ccc1Br ZINC000883084313 657268510 /nfs/dbraw/zinc/26/85/10/657268510.db2.gz NXCZPKSSSXCHLW-WDEREUQCSA-N 1 0 380.246 1.700 20 30 GDEDRO C#CCC1([NH2+]CC(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)CCC1 ZINC000933301722 657269085 /nfs/dbraw/zinc/26/90/85/657269085.db2.gz JRUFZBHINPIYPE-OAHLLOKOSA-N 1 0 380.535 1.799 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)N2C[C@@H](C(F)(F)F)[C@H]([NH3+])C2)cc1Br ZINC000903572881 659345493 /nfs/dbraw/zinc/34/54/93/659345493.db2.gz HYUMHVVHNPNLQN-MWLCHTKSSA-N 1 0 398.204 1.831 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)c1ccnc(Cl)c1I ZINC000913520368 660084942 /nfs/dbraw/zinc/08/49/42/660084942.db2.gz OAQVOAKYQSIYJW-UHFFFAOYSA-N 1 0 377.613 1.634 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)c1cnn(C(C)(C)C)c1I ZINC000913523710 660085230 /nfs/dbraw/zinc/08/52/30/660085230.db2.gz JMQOZYXZCOXAKS-UHFFFAOYSA-N 1 0 388.253 1.538 20 30 GDEDRO Cn1nnc2c1CCN(c1nccc(C#N)c1F)[C@H]2COCC[NH+]1CCCC1 ZINC001164718824 720182108 /nfs/dbraw/zinc/18/21/08/720182108.db2.gz SBYZUTYBRRRRCO-INIZCTEOSA-N 1 0 385.447 1.437 20 30 GDEDRO Cc1cnc(N2CCc3c(nnn3C)[C@H]2COCC[NH+]2CCCC2)c(C=NO)c1 ZINC001164717140 720192917 /nfs/dbraw/zinc/19/29/17/720192917.db2.gz SOAHIUTVBWUDKA-GOSISDBHSA-N 1 0 399.499 1.543 20 30 GDEDRO C[NH+]1CCC(CN2C(=O)CC[C@@H]3[C@H]2CCN3c2cnc(C#N)c(C#N)n2)CC1 ZINC001164826508 720342922 /nfs/dbraw/zinc/34/29/22/720342922.db2.gz KFFDHSFVBXKDCT-QZTJIDSGSA-N 1 0 379.468 1.131 20 30 GDEDRO N#Cc1cc2c(nc1N1CC[N@@H+]3C[C@H](Oc4cncnc4)C[C@@H]3C1)CCCC2 ZINC001164740383 720760681 /nfs/dbraw/zinc/76/06/81/720760681.db2.gz KLHKOQFNXYQSMN-QZTJIDSGSA-N 1 0 376.464 1.964 20 30 GDEDRO COc1nc(N2CC[C@@H]3[C@@H](C[C@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)ncc1C#N ZINC001164743785 720818639 /nfs/dbraw/zinc/81/86/39/720818639.db2.gz SINJTNHBLXTTMU-CGTJXYLNSA-N 1 0 394.483 1.328 20 30 GDEDRO Cc1nc(C#N)cnc1N1CC[C@@H]2[C@H](C[C@H](Cn3cncn3)[N@@H+]2CC2CC2)C1 ZINC001164748884 720842329 /nfs/dbraw/zinc/84/23/29/720842329.db2.gz VCCALWXLXJEJDX-BHIYHBOVSA-N 1 0 378.484 1.628 20 30 GDEDRO CN1CC[NH+](C[C@H]2CCC[C@]3(CCN(c4nc(Cl)ncc4C#N)C3)O2)CC1 ZINC001164887907 721394608 /nfs/dbraw/zinc/39/46/08/721394608.db2.gz IUUCANHWFRYODX-VQIMIIECSA-N 1 0 390.919 1.767 20 30 GDEDRO CN1CC[NH+](C[C@H]2CCC[C@@]3(CCN(c4nnc(Cl)cc4C#N)C3)O2)CC1 ZINC001164887421 721395298 /nfs/dbraw/zinc/39/52/98/721395298.db2.gz IBULZJPWDKOFGY-APWZRJJASA-N 1 0 390.919 1.767 20 30 GDEDRO COc1nc(N2CC[C@@]3(C2)CCC[C@@H](C[NH+]2CCN(C)CC2)O3)ncc1C#N ZINC001164886803 721395581 /nfs/dbraw/zinc/39/55/81/721395581.db2.gz GJOIYHRZLIWXPG-FXAWDEMLSA-N 1 0 386.500 1.122 20 30 GDEDRO C=CCN(CC=C)[C@H](C[NH2+]C[C@@H]1CNc2c(-c3nn[nH]n3)cnn2C1)C(C)C ZINC000819740168 945276994 /nfs/dbraw/zinc/27/69/94/945276994.db2.gz RTQZNDKCTOAERQ-NVXWUHKLSA-N 1 0 385.520 1.393 20 30 GDEDRO N#Cc1ccc(C[NH2+][C@H]2CCC[C@@H](NC(=O)c3cc(-c4nn[nH]n4)c[nH]3)C2)cc1 ZINC001571298162 946209258 /nfs/dbraw/zinc/20/92/58/946209258.db2.gz AXUAXPVBGARUJT-DLBZAZTESA-N 1 0 390.451 1.897 20 30 GDEDRO N#Cc1ccc(C(=O)N2CCCC[C@@H]2C[NH2+]Cc2cccc(-c3nn[nH]n3)c2)[nH]1 ZINC001571298187 946209473 /nfs/dbraw/zinc/20/94/73/946209473.db2.gz BOMQOCPJQJJGBM-QGZVFWFLSA-N 1 0 390.451 1.851 20 30 GDEDRO C[N@@H+](Cc1ccccc1C#N)C[C@@H]1CCN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001571299782 946261973 /nfs/dbraw/zinc/26/19/73/946261973.db2.gz URZIMRJHXCMYGI-AWEZNQCLSA-N 1 0 390.451 1.661 20 30 GDEDRO N#Cc1cc(C(=O)N2CCCC[C@@H]2CCNc2cc[nH+]cc2-c2nn[nH]n2)c[nH]1 ZINC001571303112 946327597 /nfs/dbraw/zinc/32/75/97/946327597.db2.gz LVNULEYOVLMPIH-OAHLLOKOSA-N 1 0 391.439 1.380 20 30 GDEDRO N#CCOc1ccc(C[NH2+][C@H]2C[C@H](NC(=O)c3ccc(-c4nn[nH]n4)[nH]3)C2)cc1 ZINC001571309833 946456076 /nfs/dbraw/zinc/45/60/76/946456076.db2.gz MGCSSDAFCDBALD-HDJSIYSDSA-N 1 0 392.423 1.148 20 30 GDEDRO C#CCC[N@H+]1CCC[C@@H]([C@H]2CCCCN2C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001573283592 946720523 /nfs/dbraw/zinc/72/05/23/946720523.db2.gz VNNVZHVLYIEUEL-CRAIPNDOSA-N 1 0 381.484 1.925 20 30 GDEDRO C#CCO[C@H](C)C(=O)N1CCC[C@@H]([NH2+]Cc2ccc(F)c(-c3nn[nH]n3)c2)C1 ZINC001573285576 946782458 /nfs/dbraw/zinc/78/24/58/946782458.db2.gz JBOFYKUKGNNVOS-UKRRQHHQSA-N 1 0 386.431 1.125 20 30 GDEDRO C#CCOCCC(=O)N1C[C@@H](C[NH2+]Cc2ccc(-c3nn[nH]n3)cc2)[C@H](C)C1 ZINC001573286768 946818735 /nfs/dbraw/zinc/81/87/35/946818735.db2.gz IKMMVJGUJAITFY-CRAIPNDOSA-N 1 0 382.468 1.091 20 30 GDEDRO C#CCOc1ccc(C(=O)NCCC[NH2+]Cc2ccccc2-c2nn[nH]n2)cc1 ZINC001573287348 946834526 /nfs/dbraw/zinc/83/45/26/946834526.db2.gz BFXXTIMHNMSRKY-UHFFFAOYSA-N 1 0 390.447 1.788 20 30 GDEDRO C#Cc1ccccc1CC(=O)N[C@@H]1CC[N@H+](Cc2ccccc2-c2nn[nH]n2)C1 ZINC001573289860 946894792 /nfs/dbraw/zinc/89/47/92/946894792.db2.gz DZGHMGKMICQOEU-LJQANCHMSA-N 1 0 386.459 1.781 20 30 GDEDRO C#Cc1ccc(C(=O)N(C)[C@@H](C)C[NH2+]Cc2ccccc2-c2nn[nH]n2)nc1 ZINC001573290008 946898114 /nfs/dbraw/zinc/89/81/14/946898114.db2.gz SRZWRABEBSWLON-AWEZNQCLSA-N 1 0 375.436 1.493 20 30 GDEDRO C#Cc1ccccc1CC(=O)NCC1C[NH+](Cc2cccc(-c3nn[nH]n3)c2)C1 ZINC001573291157 946914871 /nfs/dbraw/zinc/91/48/71/946914871.db2.gz XXALJNIGPLMCEG-UHFFFAOYSA-N 1 0 386.459 1.639 20 30 GDEDRO C=C(Br)C[NH2+][C@@H](CNC(=O)c1ccc(-c2nn[nH]n2)[nH]1)C(C)C ZINC001573291436 946920502 /nfs/dbraw/zinc/92/05/02/946920502.db2.gz CQJGGFYFLTVJBA-LBPRGKRZSA-N 1 0 382.266 1.447 20 30 GDEDRO C#Cc1cncc(C(=O)N[C@@H](C)C[C@@H](C)Nc2cc[nH+]cc2-c2nn[nH]n2)c1 ZINC001573291650 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PSCXNRLGIZUWOD-QPUJVOFHSA-N 1 0 380.250 1.154 20 30 GDEDRO C=C(Br)C[NH2+][C@@H]1CN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)C[C@H]1C ZINC001573293242 946950767 /nfs/dbraw/zinc/95/07/67/946950767.db2.gz PSCXNRLGIZUWOD-PRHODGIISA-N 1 0 380.250 1.154 20 30 GDEDRO C=C(Br)C[NH2+][C@@H]1CCCN(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1 ZINC001573293543 946960949 /nfs/dbraw/zinc/96/09/49/946960949.db2.gz ZWRYIIJVBCTZTF-LLVKDONJSA-N 1 0 380.250 1.298 20 30 GDEDRO C[C@H](C#N)C(=O)N1CC2(C1)CCC[N@H+](Cc1ccc(F)c(-c3nn[nH]n3)c1)C2 ZINC001573561421 946962855 /nfs/dbraw/zinc/96/28/55/946962855.db2.gz KPTNYHUHXLOBNR-CYBMUJFWSA-N 1 0 383.431 1.590 20 30 GDEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N(C)[C@@H](C)C[NH2+]Cc1ccccc1-c1nn[nH]n1 ZINC001573294278 946982283 /nfs/dbraw/zinc/98/22/83/946982283.db2.gz AEURPVCGGXDTON-WBAXXEDZSA-N 1 0 384.484 1.784 20 30 GDEDRO C[C@H](C#N)C(=O)N1CC[C@]2(C1)CCC[N@H+](Cc1ccc(-c3nn[nH]n3)s1)C2 ZINC001573564066 946988048 /nfs/dbraw/zinc/98/80/48/946988048.db2.gz FGBRMZWXDDMPIS-FZKQIMNGSA-N 1 0 385.497 1.902 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC([C@@H](C)[NH2+]Cc2cc(F)ccc2-c2nn[nH]n2)CC1 ZINC001573564137 946990076 /nfs/dbraw/zinc/99/00/76/946990076.db2.gz GNADRPGJZUCSML-CHWSQXEVSA-N 1 0 385.447 1.882 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CCC(CC[NH2+]Cc2ccc(-c3nn[nH]n3)cc2F)CC1 ZINC001573565354 947007699 /nfs/dbraw/zinc/00/76/99/947007699.db2.gz QJRXZFXLTIMBGD-ZDUSSCGKSA-N 1 0 385.447 1.884 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC([C@H](C)[NH2+]Cc2ccc(-c3nn[nH]n3)c(F)c2)CC1 ZINC001573565398 947008832 /nfs/dbraw/zinc/00/88/32/947008832.db2.gz QSODJLDYMKWPEN-OLZOCXBDSA-N 1 0 385.447 1.882 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC[C@@H](C[N@H+](C)Cc2ccc(F)c(-c3nn[nH]n3)c2)C1 ZINC001573567941 947059423 /nfs/dbraw/zinc/05/94/23/947059423.db2.gz VDVZHIOJONVWEV-HIFRSBDPSA-N 1 0 385.447 1.836 20 30 GDEDRO C[C@@H](C#N)C(=O)N1CC[C@@]2(CC[N@H+](Cc3ccc(F)c(-c4nn[nH]n4)c3)C2)C1 ZINC001573567918 947060538 /nfs/dbraw/zinc/06/05/38/947060538.db2.gz UXOJCUCNOPSQTD-ORAYPTAESA-N 1 0 383.431 1.590 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC[C@H]2[C@@H]1CC[N@@H+]2Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001573567971 947063430 /nfs/dbraw/zinc/06/34/30/947063430.db2.gz VULIYICCKZYTQT-DQYPLSBCSA-N 1 0 383.431 1.731 20 30 GDEDRO C[C@H](C#N)C(=O)N1C[C@@H]2C[N@@H+](Cc3ccc(-c4nn[nH]n4)c(F)c3)CC[C@@H]2C1 ZINC001573569803 947078099 /nfs/dbraw/zinc/07/80/99/947078099.db2.gz FOAKVSQKFWBWNM-YUELXQCFSA-N 1 0 383.431 1.446 20 30 GDEDRO C[C@@H](C#N)C(=O)N1C[C@@H]2C[N@@H+](Cc3cc(F)ccc3-c3nn[nH]n3)CC[C@@H]2C1 ZINC001573570412 947087146 /nfs/dbraw/zinc/08/71/46/947087146.db2.gz NZPCANRZAPYCMA-GUTXKFCHSA-N 1 0 383.431 1.446 20 30 GDEDRO C[C@H](C#N)C(=O)N1CCC[C@H]2C[N@H+](Cc3ccc(F)c(-c4nn[nH]n4)c3)C[C@H]21 ZINC001573570486 947089982 /nfs/dbraw/zinc/08/99/82/947089982.db2.gz QCBSIBKFNXAHOK-HACGYAERSA-N 1 0 383.431 1.588 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N[C@@H]1CCCC[C@H]1[NH2+]Cc1ccc(-c2nn[nH]n2)cc1 ZINC001573309814 947209706 /nfs/dbraw/zinc/20/97/06/947209706.db2.gz OUQXFIBQSHDMGB-MBOZVWFJSA-N 1 0 384.484 1.711 20 30 GDEDRO C=C[C@@](C)(O)CC(=O)N[C@]1(C)CC[N@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)C1 ZINC001573310030 947214652 /nfs/dbraw/zinc/21/46/52/947214652.db2.gz RKMJMVPWOAWHGN-RTBURBONSA-N 1 0 388.447 1.414 20 30 GDEDRO C=CCOCC(=O)N1CCCC[C@H]1C[N@@H+](C)Cc1ccc(-c2nn[nH]n2)cc1 ZINC001573342747 947543807 /nfs/dbraw/zinc/54/38/07/947543807.db2.gz BVIJYHBWXHQLAM-SFHVURJKSA-N 1 0 384.484 1.882 20 30 GDEDRO C=CCOCC(=O)N[C@H]1C[C@H]([NH2+]Cc2ccc(-c3nn[nH]n3)s2)C12CCC2 ZINC001573343577 947559943 /nfs/dbraw/zinc/55/99/43/947559943.db2.gz QNIOZKQUSRRACY-GJZGRUSLSA-N 1 0 388.497 1.648 20 30 GDEDRO C=CCOCC(=O)NC[C@@]1(C)CCC[N@H+](Cc2ccc(-c3nn[nH]n3)s2)C1 ZINC001573344167 947568235 /nfs/dbraw/zinc/56/82/35/947568235.db2.gz XSTFONOCEMNAHS-GOSISDBHSA-N 1 0 390.513 1.849 20 30 GDEDRO CC#CCCCC(=O)N[C@@H]1[C@H]2C[N@H+](Cc3ccc(-c4nn[nH]n4)cc3F)C[C@H]21 ZINC001573358591 947666899 /nfs/dbraw/zinc/66/68/99/947666899.db2.gz MPAMZIWVMNHMHD-MNZLEMJZSA-N 1 0 382.443 1.746 20 30 GDEDRO CC#CCCCC(=O)N1C[C@@H]2CCC[C@]2(CNc2cc[nH+]cc2-c2nn[nH]n2)C1 ZINC001573359011 947676780 /nfs/dbraw/zinc/67/67/80/947676780.db2.gz UEUJFKXGNGUIEI-KKSFZXQISA-N 1 0 393.495 1.918 20 30 GDEDRO C[C@@H]1[C@H]([NH2+]Cc2ccc(-c3nn[nH]n3)cc2)CCN1C(=O)c1c[nH]c(C#N)c1 ZINC001575907802 950344135 /nfs/dbraw/zinc/34/41/35/950344135.db2.gz QWLUYYOMUPIAMF-SJKOYZFVSA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@H]1[C@H]([NH2+]Cc2cccc(-c3nn[nH]n3)c2)CCN1C(=O)c1cc(C#N)c[nH]1 ZINC001575908366 950364861 /nfs/dbraw/zinc/36/48/61/950364861.db2.gz BJUDYJTYAQQRTI-BLLLJJGKSA-N 1 0 376.424 1.459 20 30 GDEDRO C[C@H](C[C@@H](C)[NH2+]Cc1ccc(-c2nn[nH]n2)s1)NC(=O)c1ccc(C#N)[nH]1 ZINC001574530295 950977332 /nfs/dbraw/zinc/97/73/32/950977332.db2.gz URFBHPYJVSCMCY-GHMZBOCLSA-N 1 0 384.469 1.815 20 30 GDEDRO N#Cc1ccc(C(=O)N2CCC[N@H+](Cc3ccccc3-c3nn[nH]n3)CC2)[nH]1 ZINC001571119466 952491479 /nfs/dbraw/zinc/49/14/79/952491479.db2.gz BXAPTJPAAVWTKB-UHFFFAOYSA-N 1 0 376.424 1.415 20 30 GDEDRO C[C@@H]1[C@H]([NH2+]Cc2ccccc2-c2nn[nH]n2)CCN1C(=O)c1cc(C#N)c[nH]1 ZINC001571120920 952512119 /nfs/dbraw/zinc/51/21/19/952512119.db2.gz UBQBRZUVLSCSFN-MLGOLLRUSA-N 1 0 376.424 1.459 20 30 GDEDRO N#Cc1c[nH]c(C(=O)N2CC[C@H]([NH2+]Cc3ccc(-c4nn[nH]n4)c(F)c3)C2)c1 ZINC001571155327 952695718 /nfs/dbraw/zinc/69/57/18/952695718.db2.gz OCOLVEQPGUZWCD-ZDUSSCGKSA-N 1 0 380.387 1.210 20 30 GDEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)Nc2ccc(Br)nc2)CC1 ZINC000158855302 530537107 /nfs/dbraw/zinc/53/71/07/530537107.db2.gz UUUIYNVIVPGZML-UHFFFAOYSA-N 1 0 381.274 1.939 20 30 GDEDRO C[N@H+](CCCc1[nH]nc(N)c1C#N)[C@@H](C(N)=O)c1cccc(Br)c1 ZINC000121464646 530957241 /nfs/dbraw/zinc/95/72/41/530957241.db2.gz NNJWCTLKMCPHTA-CQSZACIVSA-N 1 0 391.273 1.717 20 30 GDEDRO C#CC[NH+]1CCC(C(=O)NCCNS(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000127537752 531031310 /nfs/dbraw/zinc/03/13/10/531031310.db2.gz JCVGOSSEVMQPHU-UHFFFAOYSA-N 1 0 389.930 1.141 20 30 GDEDRO C=CCNC(=[NH+]C[C@@H]1CCS(=O)(=O)C1)N1CCN(c2cccs2)CC1 ZINC000262390588 531119003 /nfs/dbraw/zinc/11/90/03/531119003.db2.gz MBSIMRFNLFUJRL-HNNXBMFYSA-N 1 0 382.555 1.436 20 30 GDEDRO C[NH+]=C(NC[C@@H](O)c1ccc(Cl)c(F)c1)NC[C@@H]1CCS(=O)(=O)C1 ZINC000262472665 531121545 /nfs/dbraw/zinc/12/15/45/531121545.db2.gz ZFVHMVPWIYAAIH-IINYFYTJSA-N 1 0 377.869 1.112 20 30 GDEDRO COc1ccc(Br)cc1CNC(=[NH2+])NCCCN1CCOCC1 ZINC000264077182 531167335 /nfs/dbraw/zinc/16/73/35/531167335.db2.gz GDFGISYCGUCIBS-UHFFFAOYSA-N 1 0 385.306 1.584 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)CCNC(=O)c1cc(F)ccc1Br ZINC000293984149 531456019 /nfs/dbraw/zinc/45/60/19/531456019.db2.gz NFYONOBPHGIFBT-UHFFFAOYSA-N 1 0 398.276 1.779 20 30 GDEDRO C[C@H](NC(=O)C(=O)Nc1ccc(C#N)c(Br)c1)[C@H]1CCC[NH2+]C1 ZINC000415347344 531477639 /nfs/dbraw/zinc/47/76/39/531477639.db2.gz ITYSMTBZWHORDJ-JQWIXIFHSA-N 1 0 379.258 1.764 20 30 GDEDRO C[NH2+]C[C@H]1CCCN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C1 ZINC000415278112 531470493 /nfs/dbraw/zinc/47/04/93/531470493.db2.gz GAGCDCALFIXVEP-LLVKDONJSA-N 1 0 379.258 1.717 20 30 GDEDRO C[C@@H](NC(=O)C(=O)Nc1ccc(C#N)c(Br)c1)[C@@H]1CCC[NH2+]C1 ZINC000415347348 531477771 /nfs/dbraw/zinc/47/77/71/531477771.db2.gz ITYSMTBZWHORDJ-ZYHUDNBSSA-N 1 0 379.258 1.764 20 30 GDEDRO C[C@H]([NH3+])[C@@H]1CCCN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C1 ZINC000415445007 531487154 /nfs/dbraw/zinc/48/71/54/531487154.db2.gz SCFAIQHHWGWLKG-CMPLNLGQSA-N 1 0 379.258 1.845 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)NC[C@H]2CCC[C@H]([NH3+])C2)ccc1Br ZINC000415806224 531534448 /nfs/dbraw/zinc/53/44/48/531534448.db2.gz JTFXWNPZEJCMJH-JQWIXIFHSA-N 1 0 379.258 1.893 20 30 GDEDRO COCCC[N@H+](C)CCNS(=O)(=O)c1cc(Br)ccc1C#N ZINC000416407512 531602808 /nfs/dbraw/zinc/60/28/08/531602808.db2.gz KOHVVPSDSCRBCM-UHFFFAOYSA-N 1 0 390.303 1.567 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)CC[NH2+]C[C@H]2CCN(CC(F)(F)F)C2)cc1 ZINC000562987727 531793850 /nfs/dbraw/zinc/79/38/50/531793850.db2.gz JXBKWCUOPHKGER-CQSZACIVSA-N 1 0 375.416 1.806 20 30 GDEDRO CC[C@H](CO)[NH+]1CCN(C(=O)Cc2ccc(Br)cc2C#N)CC1 ZINC000593540227 531841765 /nfs/dbraw/zinc/84/17/65/531841765.db2.gz OSWLOAWKPLUORY-MRXNPFEDSA-N 1 0 380.286 1.778 20 30 GDEDRO N#Cc1ccc(S(=O)(=O)N[C@@H]2C[NH2+]CCC2(F)F)cc1Br ZINC000564967251 531871482 /nfs/dbraw/zinc/87/14/82/531871482.db2.gz UTEDEUUFWGATPV-LLVKDONJSA-N 1 0 380.214 1.596 20 30 GDEDRO CC(C)[C@@H](CNS(=O)(=O)c1ccc(C#N)c(Cl)c1)N1CC[NH+](C)CC1 ZINC000298512459 531896656 /nfs/dbraw/zinc/89/66/56/531896656.db2.gz XJWGHYJCDJJRGM-QGZVFWFLSA-N 1 0 384.933 1.762 20 30 GDEDRO C[NH+]1CCC(CNC(=O)C(=O)Nc2cccc(C#N)c2Br)CC1 ZINC000419673531 531952642 /nfs/dbraw/zinc/95/26/42/531952642.db2.gz JBEOWLDOAAZZNN-UHFFFAOYSA-N 1 0 379.258 1.717 20 30 GDEDRO C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)N[C@H](C[NH3+])C1CC1 ZINC000420024983 531998234 /nfs/dbraw/zinc/99/82/34/531998234.db2.gz ATUIMKMYRKUUTN-OAHLLOKOSA-N 1 0 398.276 1.956 20 30 GDEDRO C=CC[NH+]1CCC(NC(=O)C(=O)NCc2cc(F)cc(Br)c2)CC1 ZINC000285286988 532060844 /nfs/dbraw/zinc/06/08/44/532060844.db2.gz CFEYTJMWQLXTHH-UHFFFAOYSA-N 1 0 398.276 1.971 20 30 GDEDRO N#CCCC[C@@H]([NH3+])C(=O)N[C@@H]1CCN(c2cccc(Br)c2)C1=O ZINC000602543917 532080388 /nfs/dbraw/zinc/08/03/88/532080388.db2.gz CMCSGAYEAJBQEU-ZIAGYGMSSA-N 1 0 379.258 1.692 20 30 GDEDRO N#CCCC[C@@H]([NH3+])C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000424082220 532082275 /nfs/dbraw/zinc/08/22/75/532082275.db2.gz WHUBSAMCVZWKPB-OAHLLOKOSA-N 1 0 384.889 1.194 20 30 GDEDRO N#Cc1ncn(CC[NH2+]Cc2cc(Br)c3c(c2)OCCCO3)n1 ZINC000285483110 532087371 /nfs/dbraw/zinc/08/73/71/532087371.db2.gz LMNRYTQNRMOBDB-UHFFFAOYSA-N 1 0 378.230 1.863 20 30 GDEDRO N#Cc1cc(N2CCN(C(=O)C[NH+]3CCCC3)CC2)ncc1Br ZINC000603287892 532088986 /nfs/dbraw/zinc/08/89/86/532088986.db2.gz LYCKPJHRKJWRSL-UHFFFAOYSA-N 1 0 378.274 1.460 20 30 GDEDRO CS[C@H]1CN(C(=O)Nc2nc(CN3CCOCC3)cs2)C[C@@H]1[NH+](C)C ZINC000329029730 532095092 /nfs/dbraw/zinc/09/50/92/532095092.db2.gz WTRAGGODMFJDKC-KBPBESRZSA-N 1 0 385.559 1.498 20 30 GDEDRO NS(=O)(=O)c1cccc(NC(=O)CC[N@@H+]2CCS[C@@H]3COCC[C@H]32)c1 ZINC000330177916 532117514 /nfs/dbraw/zinc/11/75/14/532117514.db2.gz LCYHTYKAYKUVHS-HUUCEWRRSA-N 1 0 385.511 1.518 20 30 GDEDRO CCN(C1CCN(C(=O)NC[C@]2([NH+](C)C)CCSC2)CC1)S(C)(=O)=O ZINC000330033337 532112430 /nfs/dbraw/zinc/11/24/30/532112430.db2.gz ADYDKSXJZMSPEJ-MRXNPFEDSA-N 1 0 392.591 1.084 20 30 GDEDRO Cc1sc(NC(=O)C[NH2+][C@H]2CCCC[C@@H]2NS(C)(=O)=O)c(C#N)c1C ZINC000331186912 532139667 /nfs/dbraw/zinc/13/96/67/532139667.db2.gz NUHSZYZBYNTJTP-KBPBESRZSA-N 1 0 384.527 1.625 20 30 GDEDRO Cc1c(NC(=O)C(=O)NCC2([NH+](C)C)CC2)ccc(Br)c1C#N ZINC000425764974 532150943 /nfs/dbraw/zinc/15/09/43/532150943.db2.gz GMCHBJDLYPUEMW-UHFFFAOYSA-N 1 0 379.258 1.778 20 30 GDEDRO Cc1c(NC(=O)C(=O)NC[C@H](C)C[NH+](C)C)ccc(Br)c1C#N ZINC000425792123 532153880 /nfs/dbraw/zinc/15/38/80/532153880.db2.gz YQHWPEIDCRTVJD-JTQLQIEISA-N 1 0 381.274 1.882 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N2CCC[C@@]3(CC[NH2+]C3)C2)ccc1Br ZINC000331560979 532149803 /nfs/dbraw/zinc/14/98/03/532149803.db2.gz NITLANDKJACCGT-KRWDZBQOSA-N 1 0 391.269 1.861 20 30 GDEDRO C#Cc1ccc(C(=O)N2CCC[N@H+](Cc3ccc(-c4nn[nH]n4)cc3)CC2)nc1 ZINC000735390360 598749479 /nfs/dbraw/zinc/74/94/79/598749479.db2.gz YAOMKELGPGJHMV-UHFFFAOYSA-N 1 0 387.447 1.591 20 30 GDEDRO N#Cc1cccc(NC(=O)C2CC[NH+](Cc3ccnc(-c4nn[nH]n4)c3)CC2)c1 ZINC000826387250 607521049 /nfs/dbraw/zinc/52/10/49/607521049.db2.gz MGTRRBJCENLWEA-UHFFFAOYSA-N 1 0 388.435 1.984 20 30 GDEDRO N#Cc1ccc(C(=O)N2CCC[N@H+](Cc3ccc(-c4nn[nH]n4)cc3)CC2)[nH]1 ZINC000826384174 607688879 /nfs/dbraw/zinc/68/88/79/607688879.db2.gz JYOKENLWRZOKNA-UHFFFAOYSA-N 1 0 376.424 1.415 20 30 GDEDRO CSc1ccc([C@H](CNS(=O)(=O)N2CCO[C@@H](C#N)C2)N(C)C)cc1 ZINC000550023484 650587652 /nfs/dbraw/zinc/58/76/52/650587652.db2.gz BOPTWLYOHOZDIF-HOCLYGCPSA-N 1 0 384.527 1.070 20 30 GDEDRO C[NH+](C)CCOCCNS(=O)(=O)c1cccc(Br)c1C#N ZINC000563724251 650738316 /nfs/dbraw/zinc/73/83/16/650738316.db2.gz KYYSGSMVKVKJTQ-UHFFFAOYSA-N 1 0 376.276 1.177 20 30 GDEDRO C[C@H](C#N)Oc1ccc(C[NH2+]C[C@@H](O)CS(=O)(=O)c2cccs2)cc1 ZINC000129445097 644734181 /nfs/dbraw/zinc/73/41/81/644734181.db2.gz BNPMJAZHJBMFLQ-UKRRQHHQSA-N 1 0 380.491 1.963 20 30 GDEDRO CC[NH+]=C(NCC1CCN(S(C)(=O)=O)CC1)N1CCS[C@H](CC)C1 ZINC000262016120 645121445 /nfs/dbraw/zinc/12/14/45/645121445.db2.gz VQUWRNBEUYQSCY-OAHLLOKOSA-N 1 0 376.592 1.451 20 30 GDEDRO [NH2+]=C(NC[C@H]1CCCS(=O)(=O)C1)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000262345980 645128025 /nfs/dbraw/zinc/12/80/25/645128025.db2.gz ZYTURLSYBKRNTK-CQSZACIVSA-N 1 0 384.933 1.602 20 30 GDEDRO C[NH+]=C(NCc1nc(C)c(C)s1)NC[C@@]1(N2CCOCC2)CCSC1 ZINC000262370416 645129197 /nfs/dbraw/zinc/12/91/97/645129197.db2.gz ILIBAEYBEVOHCA-KRWDZBQOSA-N 1 0 383.587 1.633 20 30 GDEDRO C[NH+]=C(NCCn1cncn1)N[C@@H]1CCN(c2ccccc2Br)C1 ZINC000262820117 645140809 /nfs/dbraw/zinc/14/08/09/645140809.db2.gz SKDQZMXPGXYCJL-CYBMUJFWSA-N 1 0 392.305 1.485 20 30 GDEDRO C[NH+]=C(NCc1nncn1C)N[C@H]1CCN(c2ccccc2Br)C1 ZINC000262848331 645141417 /nfs/dbraw/zinc/14/14/17/645141417.db2.gz YXLFYPNUSMLTCK-LBPRGKRZSA-N 1 0 392.305 1.522 20 30 GDEDRO N#CCCC[C@@H]([NH3+])C(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 ZINC000424061541 646158353 /nfs/dbraw/zinc/15/83/53/646158353.db2.gz FNPQRJCZSLCWPR-CQSZACIVSA-N 1 0 384.889 1.194 20 30 GDEDRO CC[N@@H+]1C[C@]2(C[C@@H](O)[C@H](NS(=O)(=O)c3ccsc3C#N)C2)[C@H]1C(C)C ZINC000920303903 660269772 /nfs/dbraw/zinc/26/97/72/660269772.db2.gz TXTKGKDZHCVAFN-KFZJALRRSA-N 1 0 383.539 1.768 20 30 GDEDRO N#Cc1cc(Br)ccc1CC(=O)NC[C@H]1C[N@@H+]2CCN1CCC2 ZINC000597624535 652455187 /nfs/dbraw/zinc/45/51/87/652455187.db2.gz CMXVFZMKHHJLBM-INIZCTEOSA-N 1 0 377.286 1.369 20 30 GDEDRO N#Cc1c(Br)cccc1OCC(=O)N1CC[C@@H]([N@@H+]2CC[C@H](O)C2)C1 ZINC000599941695 652519454 /nfs/dbraw/zinc/51/94/54/652519454.db2.gz XHTYFRYTWWKZIN-OLZOCXBDSA-N 1 0 394.269 1.367 20 30 GDEDRO CN(C)S(=O)(=O)c1cc(C(=O)NC2(C#N)CC[NH+](C)CC2)ccc1Cl ZINC000730092844 654924926 /nfs/dbraw/zinc/92/49/26/654924926.db2.gz SFMBESMAKCFSGF-UHFFFAOYSA-N 1 0 384.889 1.308 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)NC1CC[NH+](Cc2ccccn2)CC1 ZINC000787143534 654960162 /nfs/dbraw/zinc/96/01/62/654960162.db2.gz LPHYUQQDVHKYJP-UHFFFAOYSA-N 1 0 381.274 1.187 20 30 GDEDRO C=C(Br)CNC(=O)C(=O)NC1CC[NH+]([C@H](C)c2ccncc2)CC1 ZINC000808932583 655115536 /nfs/dbraw/zinc/11/55/36/655115536.db2.gz RSHUSYHFXHDCGE-CYBMUJFWSA-N 1 0 395.301 1.748 20 30 GDEDRO Cc1nn(-c2ccccn2)c(Cl)c1C=NNC(=S)NCCC[NH+](C)C ZINC000794907903 655156001 /nfs/dbraw/zinc/15/60/01/655156001.db2.gz APDPOFAEWUAZDI-UHFFFAOYSA-N 1 0 379.921 1.979 20 30 GDEDRO C=C(C[NH+](C)C)C(=O)NC[C@@H](CO)Cc1ccc(OC)c(Br)c1 ZINC000836993927 655163078 /nfs/dbraw/zinc/16/30/78/655163078.db2.gz ZXEXBUFXOCICPR-AWEZNQCLSA-N 1 0 385.302 1.843 20 30 GDEDRO C#CCNC(=O)CC[NH2+][C@@H]1CCCN(c2ccc(Br)c(C)c2)C1=O ZINC000766039764 655256314 /nfs/dbraw/zinc/25/63/14/655256314.db2.gz WBKKNTDCPOROMA-MRXNPFEDSA-N 1 0 392.297 1.982 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@H]1NC(=O)Nc1cc(Br)ccc1-n1cccn1 ZINC000841113696 655308973 /nfs/dbraw/zinc/30/89/73/655308973.db2.gz UWWNPCLBMOEYCH-GXFFZTMASA-N 1 0 375.230 1.868 20 30 GDEDRO C#CC[N@H+](C)CCCNC(=O)c1cc(S(=O)(=O)N2CCC2)ccc1Cl ZINC000818603127 655377204 /nfs/dbraw/zinc/37/72/04/655377204.db2.gz OFYAGSURSKSWAF-UHFFFAOYSA-N 1 0 383.901 1.419 20 30 GDEDRO C#CCNC(=O)CC[NH2+]CCCNC(=O)c1cc(OC)ccc1Br ZINC000819043325 655383809 /nfs/dbraw/zinc/38/38/09/655383809.db2.gz SAAGZOPYSKCWRQ-UHFFFAOYSA-N 1 0 396.285 1.307 20 30 GDEDRO N#C[C@H]1C[NH2+]C[C@H]1NC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1 ZINC000843460624 655395398 /nfs/dbraw/zinc/39/53/98/655395398.db2.gz IBHKFPQAGPFLFK-SWLSCSKDSA-N 1 0 381.885 1.654 20 30 GDEDRO C=C(C)CNC(=[NH2+])NCCNS(=O)(=O)c1cc(C)ccc1Br ZINC000849052702 655517212 /nfs/dbraw/zinc/51/72/12/655517212.db2.gz RPYXACIKRJUMBH-UHFFFAOYSA-N 1 0 389.319 1.726 20 30 GDEDRO C[NH+](C)CCCNC(=S)NN=Cc1c(C(F)(F)F)nc2n1CCCC2 ZINC000853305620 655638076 /nfs/dbraw/zinc/63/80/76/655638076.db2.gz IKRDARCHWYJRKX-UHFFFAOYSA-N 1 0 376.452 1.988 20 30 GDEDRO C#CCNS(=O)(=O)N1CC[NH+](C[C@H](C)CSc2ccccc2C)CC1 ZINC000859215665 655769701 /nfs/dbraw/zinc/76/97/01/655769701.db2.gz NIAWKCPMGVESTB-INIZCTEOSA-N 1 0 381.567 1.808 20 30 GDEDRO COc1ncc(Br)cc1C[NH2+]CCNC(=O)C1N=CC=CC1=O ZINC000865462619 655920248 /nfs/dbraw/zinc/92/02/48/655920248.db2.gz QVFNRFARIOGENL-BUHFOSPRSA-N 1 0 381.230 1.469 20 30 GDEDRO C[NH+]1CCN(C2CCN(S(=O)(=O)c3ccc(Cl)cc3C#N)CC2)CC1 ZINC000867817930 656121320 /nfs/dbraw/zinc/12/13/20/656121320.db2.gz XGWFAPVKZAXUTH-UHFFFAOYSA-N 1 0 382.917 1.612 20 30 GDEDRO C[N@@H+]1CC[C@H]2CN(C(=O)C(=O)Nc3cccc(C#N)c3Br)CC[C@@H]21 ZINC000874174617 656448513 /nfs/dbraw/zinc/44/85/13/656448513.db2.gz PSMWMDPKMIUBKY-JSGCOSHPSA-N 1 0 391.269 1.812 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@@H](CC(C)C)C[NH+](C)C)s1 ZINC000874192384 656450421 /nfs/dbraw/zinc/45/04/21/656450421.db2.gz JTDCUGGPBWYCRV-AWEZNQCLSA-N 1 0 387.571 1.847 20 30 GDEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCC[C@@H](C)[C@@H]2CC[NH3+])s1 ZINC000876949208 656641950 /nfs/dbraw/zinc/64/19/50/656641950.db2.gz OTDUOXVTHNCOKC-HIFRSBDPSA-N 1 0 385.555 1.731 20 30 GDEDRO N#C[C@H]1C[NH2+]CC12CC(C(=O)NCCS(=O)(=O)c1ccc(Cl)cc1)C2 ZINC000884083294 657323764 /nfs/dbraw/zinc/32/37/64/657323764.db2.gz JPNBACAHTWJGJE-JZLYGMAVSA-N 1 0 381.885 1.369 20 30 GDEDRO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)c1cc(Br)nn1-c1ncccc1Cl ZINC000884250223 657340545 /nfs/dbraw/zinc/34/05/45/657340545.db2.gz ZWOGAAHYWFTODQ-PSASIEDQSA-N 1 0 395.648 1.525 20 30 GDEDRO C#CCN(C(=O)c1c(C)[nH]nc1I)C1CC[NH+](C)CC1 ZINC000886573458 657676619 /nfs/dbraw/zinc/67/66/19/657676619.db2.gz JIKSYAHDHICUEQ-UHFFFAOYSA-N 1 0 386.237 1.492 20 30 GDEDRO N#Cc1ccc(NC(=O)C(=O)NC[C@@H]2CCCCC[NH2+]2)cc1Br ZINC000906740652 659579001 /nfs/dbraw/zinc/57/90/01/659579001.db2.gz SXVJRVKZADYCMI-ZDUSSCGKSA-N 1 0 379.258 1.908 20 30 GDEDRO N#Cc1cc(NC(=O)C(=O)N[C@]23CCC[C@H]2C[NH2+]C3)ccc1Br ZINC000906781748 659587195 /nfs/dbraw/zinc/58/71/95/659587195.db2.gz KIKWNWYEGLXMJE-ZBEGNZNMSA-N 1 0 377.242 1.518 20 30 GDEDRO C[NH+](C)CC#CCNC(=O)[C@@H]1CCN(c2ccccc2Br)C1=O ZINC000913516878 660084965 /nfs/dbraw/zinc/08/49/65/660084965.db2.gz KCJIWEPOZXTZIR-ZDUSSCGKSA-N 1 0 378.270 1.483 20 30 GDEDRO COc1cc[nH+]c(N2CCN(S(=O)(=O)Cc3csc(C#N)c3)CC2)c1 ZINC000914066275 660113669 /nfs/dbraw/zinc/11/36/69/660113669.db2.gz RYEOBMIQKYGYLG-UHFFFAOYSA-N 1 0 378.479 1.675 20 30 GDEDRO