smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1C[N@H+]2CCCC[C@@H]2CN1Cc1ccc(C#CC[NH3+])s1 ZINC000094440987 193370072 /nfs/dbraw/zinc/37/00/72/193370072.db2.gz YXLHONSWMXJDNB-LSDHHAIUSA-N 2 1 303.475 2.117 10 30 DEEEMP C[C@H]1CN2CCCC[C@@H]2C[N@@H+]1Cc1ccc(C#CC[NH3+])s1 ZINC000094440987 193370073 /nfs/dbraw/zinc/37/00/73/193370073.db2.gz YXLHONSWMXJDNB-LSDHHAIUSA-N 2 1 303.475 2.117 10 30 DEEEMP C[C@H]1CN2CCCC[C@@H]2C[N@H+]1Cc1ccc(C#CC[NH3+])s1 ZINC000094440987 193370075 /nfs/dbraw/zinc/37/00/75/193370075.db2.gz YXLHONSWMXJDNB-LSDHHAIUSA-N 2 1 303.475 2.117 10 30 DEEEMP C=CC[C@@H](CO)[NH2+]C1CC[NH+](CCc2ccc(F)cc2)CC1 ZINC000186701705 402456858 /nfs/dbraw/zinc/45/68/58/402456858.db2.gz GGZLMYDHSFOIMV-SFHVURJKSA-N 2 1 306.425 2.359 10 30 DEEEMP C[NH+]=C(NCC1CCCCC1)NC[C@@]1([NH+](C)C)CCSC1 ZINC000262461230 526352126 /nfs/dbraw/zinc/35/21/26/526352126.db2.gz WCPVYRRJOWVVKF-INIZCTEOSA-N 2 1 312.527 2.169 10 30 DEEEMP [NH3+]CC#Cc1csc(C[N@@H+]2CC[C@@H](N3CCCCC3)C2)c1 ZINC000062982323 184264191 /nfs/dbraw/zinc/26/41/91/184264191.db2.gz HGJCWRMVGOALGW-MRXNPFEDSA-N 2 1 303.475 2.119 10 30 DEEEMP [NH3+]CC#Cc1csc(C[N@H+]2CC[C@@H](N3CCCCC3)C2)c1 ZINC000062982323 184264193 /nfs/dbraw/zinc/26/41/93/184264193.db2.gz HGJCWRMVGOALGW-MRXNPFEDSA-N 2 1 303.475 2.119 10 30 DEEEMP C=C[C@@H]1OCC[C@H]1C[NH2+][C@H]1CC[N@H+](CCCOCC)C[C@@H]1C ZINC000424297983 405061124 /nfs/dbraw/zinc/06/11/24/405061124.db2.gz RRHQFNXASRJANB-XSLAGTTESA-N 2 1 310.482 2.304 10 30 DEEEMP N#Cc1cc(Cl)ccc1N1CC[C@H]([NH+]2CCC([NH3+])CC2)C1 ZINC000130865974 196117438 /nfs/dbraw/zinc/11/74/38/196117438.db2.gz NKKDRPFLZBRFDQ-HNNXBMFYSA-N 2 1 304.825 2.213 10 30 DEEEMP CC(C)[C@H]1[N@@H+](C)C[C@@]12C[C@@H](O)[C@H]([NH2+]Cc1ccc(C#N)cc1)C2 ZINC000888097222 635540567 /nfs/dbraw/zinc/54/05/67/635540567.db2.gz FHFUNDWAQDRDSU-NCXUSEDFSA-N 2 1 313.445 2.128 10 30 DEEEMP CCc1ccc(NC(=[NH2+])NC[C@@H]2CCC[N@H+]2CCOC)cc1 ZINC000104192553 684059291 /nfs/dbraw/zinc/05/92/91/684059291.db2.gz KYGLAWBOCQXGHY-INIZCTEOSA-N 2 1 304.438 2.086 10 30 DEEEMP C[C@H]1CCCC[N@H+]1CCNC(=[NH2+])N[C@@H]1CCOc2ccccc21 ZINC000083031543 355462420 /nfs/dbraw/zinc/46/24/20/355462420.db2.gz DOOVLXLIMSAZKR-GOEBONIOSA-N 2 1 316.449 2.289 10 30 DEEEMP C=CCOc1ccccc1C[NH2+]CCCN1CCC[N@H+](C)CC1 ZINC000105477010 355720631 /nfs/dbraw/zinc/72/06/31/355720631.db2.gz IRWMIMORCQGVTD-UHFFFAOYSA-N 2 1 317.477 2.369 10 30 DEEEMP C[NH+]1CCN([C@@H]2CCCC[N@H+](CCCC(C)(C)C#N)C2)CC1 ZINC000158988009 197316933 /nfs/dbraw/zinc/31/69/33/197316933.db2.gz AAQBLOPMNBSAHE-QGZVFWFLSA-N 2 1 306.498 2.418 10 30 DEEEMP C[NH+]1CCN([C@@H]2CCCC[N@@H+](CCCC(C)(C)C#N)C2)CC1 ZINC000158988009 197316936 /nfs/dbraw/zinc/31/69/36/197316936.db2.gz AAQBLOPMNBSAHE-QGZVFWFLSA-N 2 1 306.498 2.418 10 30 DEEEMP C=C(C)C[C@H](C)C(=O)N(CC[NH+](C)C)C[C@@H]1CCC[N@@H+]1CC ZINC000362298472 403942298 /nfs/dbraw/zinc/94/22/98/403942298.db2.gz BBDZQASMGARBGN-IRXDYDNUSA-N 2 1 309.498 2.463 10 30 DEEEMP C=C[C@@H]1OCC[C@H]1C[NH2+][C@H]1CC[N@H+](CCCOCC)C[C@H]1C ZINC000424297979 405061182 /nfs/dbraw/zinc/06/11/82/405061182.db2.gz RRHQFNXASRJANB-OWSLCNJRSA-N 2 1 310.482 2.304 10 30 DEEEMP C=CC[NH+](CC=C)[C@@H](CNC(=O)C[N@H+]1CC[C@@H](C)C1)C(C)C ZINC000573384308 406773701 /nfs/dbraw/zinc/77/37/01/406773701.db2.gz VRSZBRPJMQPPIA-SJORKVTESA-N 2 1 307.482 2.143 10 30 DEEEMP C=CCOc1ccccc1C[NH2+][C@@H]1CCC[C@@H]1[C@@H]1COCC[NH2+]1 ZINC000262037215 526950815 /nfs/dbraw/zinc/95/08/15/526950815.db2.gz YBYFJMZCTKTEJE-KSZLIROESA-N 2 1 316.445 2.498 10 30 DEEEMP Cc1[nH+]ccn1CCCC[NH2+]Cc1cnc2ccc(C#N)cn12 ZINC000174453134 402742003 /nfs/dbraw/zinc/74/20/03/402742003.db2.gz HUPDCVYEXOOHBE-UHFFFAOYSA-N 2 1 308.389 2.281 10 30 DEEEMP C#Cc1ccc(C[NH+]2CCN(C[C@H]3CCCC[N@H+]3C)CC2)cc1 ZINC000279137225 402908245 /nfs/dbraw/zinc/90/82/45/402908245.db2.gz YVPLGBGGMHLCAL-HXUWFJFHSA-N 2 1 311.473 2.270 10 30 DEEEMP C#Cc1ccc(C[NH+]2CCN(C[C@H]3CCCC[N@@H+]3C)CC2)cc1 ZINC000279137225 402908248 /nfs/dbraw/zinc/90/82/48/402908248.db2.gz YVPLGBGGMHLCAL-HXUWFJFHSA-N 2 1 311.473 2.270 10 30 DEEEMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)CC#Cc2ccccc2)CC1 ZINC000192003330 534077700 /nfs/dbraw/zinc/07/77/00/534077700.db2.gz PKWMNDKBORTXHL-KRWDZBQOSA-N 2 1 300.446 2.063 10 30 DEEEMP Cc1[nH+]ccn1C[C@H]1CCC[N@@H+]1Cc1cnc2ccc(C#N)cn12 ZINC000180125259 402608264 /nfs/dbraw/zinc/60/82/64/402608264.db2.gz KUYLTOWNTMYKAL-MRXNPFEDSA-N 2 1 320.400 2.376 10 30 DEEEMP Cc1[nH+]ccn1C[C@H]1CCC[N@H+]1Cc1cnc2ccc(C#N)cn12 ZINC000180125259 402608267 /nfs/dbraw/zinc/60/82/67/402608267.db2.gz KUYLTOWNTMYKAL-MRXNPFEDSA-N 2 1 320.400 2.376 10 30 DEEEMP N#Cc1ccc2ncc(C[NH2+]C3CC[NH+](CC4CC4)CC3)n2c1 ZINC000172338845 402650926 /nfs/dbraw/zinc/65/09/26/402650926.db2.gz QAJJDRAAZGAKBA-UHFFFAOYSA-N 2 1 309.417 2.170 10 30 DEEEMP C[C@H]1SCC[N@@H+](CCOc2ccc(C#CC[NH3+])cc2)[C@@H]1C ZINC000133761140 196334690 /nfs/dbraw/zinc/33/46/90/196334690.db2.gz QWYVQHVXCFAQBI-HUUCEWRRSA-N 2 1 304.459 2.201 10 30 DEEEMP C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)NC[C@@H]1CCCO[C@@H]1C(C)(C)C ZINC000262574779 526369962 /nfs/dbraw/zinc/36/99/62/526369962.db2.gz ZWJXUFQTOFNOPX-JYJNAYRXSA-N 2 1 324.513 2.087 10 30 DEEEMP COCC[N@H+]1CCC[C@H]1CNC(=[NH2+])Nc1ccc2c(c1)CCC2 ZINC000104192575 684059065 /nfs/dbraw/zinc/05/90/65/684059065.db2.gz UUTAYXVKMSXQEL-KRWDZBQOSA-N 2 1 316.449 2.013 10 30 DEEEMP COCC[N@H+]1CCC[C@H]1CNC(=[NH2+])Nc1ccc(C)c(C)c1 ZINC000303991102 685242848 /nfs/dbraw/zinc/24/28/48/685242848.db2.gz ZFSAIHBNTWFWFY-INIZCTEOSA-N 2 1 304.438 2.141 10 30 DEEEMP C[NH2+]C1CCC([N@@H+](C)CC(=O)Nc2sccc2C#N)CC1 ZINC000091872922 193120855 /nfs/dbraw/zinc/12/08/55/193120855.db2.gz ONJQTWNZWOTBBZ-UHFFFAOYSA-N 2 1 306.435 2.021 10 30 DEEEMP C=C(C)CN(CC)C(=O)C[NH+]1CCC(Cc2[nH+]ccn2C)CC1 ZINC000105875972 194153858 /nfs/dbraw/zinc/15/38/58/194153858.db2.gz ISHSPKNYJGRJGK-UHFFFAOYSA-N 2 1 318.465 2.099 10 30 DEEEMP C[N@H+]1CCC[C@@H]2CN(Cc3cnc4ccc(C#N)cn34)CC[C@H]21 ZINC000245735129 402484082 /nfs/dbraw/zinc/48/40/82/402484082.db2.gz FOPOLLCFXDBKBA-NVXWUHKLSA-N 2 1 309.417 2.122 10 30 DEEEMP Cc1[nH+]ccn1C[C@@H]1CCC[N@@H+]1Cc1cnc2ccc(C#N)cn12 ZINC000180125241 402608365 /nfs/dbraw/zinc/60/83/65/402608365.db2.gz KUYLTOWNTMYKAL-INIZCTEOSA-N 2 1 320.400 2.376 10 30 DEEEMP Cc1[nH+]ccn1C[C@@H]1CCC[N@H+]1Cc1cnc2ccc(C#N)cn12 ZINC000180125241 402608368 /nfs/dbraw/zinc/60/83/68/402608368.db2.gz KUYLTOWNTMYKAL-INIZCTEOSA-N 2 1 320.400 2.376 10 30 DEEEMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])NCc1ccc(C2CC2)cc1 ZINC000191160994 625506712 /nfs/dbraw/zinc/50/67/12/625506712.db2.gz HYIKSRJOOMNRRN-QGZVFWFLSA-N 2 1 300.450 2.453 10 30 DEEEMP CC#CC[N@@H+](C)CC1CC[NH+](C[C@H](O)c2ccccc2)CC1 ZINC000119186434 401932228 /nfs/dbraw/zinc/93/22/28/401932228.db2.gz SKEIHFAZSODBBN-IBGZPJMESA-N 2 1 300.446 2.387 10 30 DEEEMP C[C@@H]1CCCC[N@H+]1CCNC(=[NH2+])N[C@H]1CCOc2ccccc21 ZINC000262448568 274285416 /nfs/dbraw/zinc/28/54/16/274285416.db2.gz DOOVLXLIMSAZKR-ZBFHGGJFSA-N 2 1 316.449 2.289 10 30 DEEEMP CC[N@H+]1CCC[C@@H]1CN(C)C(NCC1CCSCC1)=[NH+]C ZINC000262775244 276369666 /nfs/dbraw/zinc/36/96/66/276369666.db2.gz JTNADPJRXSJVAB-OAHLLOKOSA-N 2 1 312.527 2.121 10 30 DEEEMP C[NH+]=C(NCC1(C2CC2)CCC1)N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C ZINC000261964941 526349968 /nfs/dbraw/zinc/34/99/68/526349968.db2.gz LDCVYDSGSBCTKY-GOEBONIOSA-N 2 1 306.498 2.460 10 30 DEEEMP C[NH+]=C(NCCn1cc[nH+]c1C)N(C)Cc1ccc(F)cc1 ZINC000262580605 526367730 /nfs/dbraw/zinc/36/77/30/526367730.db2.gz QHRTURFFZHAQDI-UHFFFAOYSA-N 2 1 303.385 2.038 10 30 DEEEMP C[C@@H](CNC(=O)[C@@H]([NH3+])CCCCC#N)[N@@H+](C)Cc1ccccc1 ZINC000594437120 358270392 /nfs/dbraw/zinc/27/03/92/358270392.db2.gz IFUFOEBZCXGJFE-RDJZCZTQSA-N 2 1 316.449 2.034 10 30 DEEEMP CC[C@H]1C[N@@H+](CCOc2ccc(C#CC[NH3+])cc2)CCS1 ZINC000158020948 197236250 /nfs/dbraw/zinc/23/62/50/197236250.db2.gz NSONKBNEOYNMPS-KRWDZBQOSA-N 2 1 304.459 2.203 10 30 DEEEMP CC[N@H+]1CC[C@@H](N(C)Cc2cnc3ccc(C#N)cn23)[C@@H](C)C1 ZINC000245726208 402483448 /nfs/dbraw/zinc/48/34/48/402483448.db2.gz IUFOOFLYCMMNOM-WMLDXEAASA-N 2 1 311.433 2.368 10 30 DEEEMP COc1ccc(C#CC[NH3+])c(C[N@H+]2CCS[C@@H](C)[C@@H]2C)c1 ZINC000133756811 196334863 /nfs/dbraw/zinc/33/48/63/196334863.db2.gz HZBIROPCGLJNIC-KBPBESRZSA-N 2 1 304.459 2.331 10 30 DEEEMP C[NH+]=C(NCc1cccs1)N[C@H]1CC[N@H+](C2CCCC2)C1 ZINC000262844807 526386598 /nfs/dbraw/zinc/38/65/98/526386598.db2.gz YDRHKKQTLFKNMF-ZDUSSCGKSA-N 2 1 306.479 2.430 10 30 DEEEMP C=CC[C@H](CO)[NH2+]C1CC[NH+](CCc2ccc(F)cc2)CC1 ZINC000186701719 402457268 /nfs/dbraw/zinc/45/72/68/402457268.db2.gz GGZLMYDHSFOIMV-GOSISDBHSA-N 2 1 306.425 2.359 10 30 DEEEMP C[NH+]=C(NCc1ncccc1C)N[C@H]1CC[N@H+](C2CCCC2)C1 ZINC000262812538 526390988 /nfs/dbraw/zinc/39/09/88/526390988.db2.gz VQDCLBRROSAKPO-HNNXBMFYSA-N 2 1 315.465 2.072 10 30 DEEEMP C[NH+]=C(N[C@@H]1C[C@H]1C)N[C@@H]1CC[N@H+]([C@H](C)c2ccccc2)C1 ZINC000262849524 640689960 /nfs/dbraw/zinc/68/99/60/640689960.db2.gz ZJGLDASEAAWHMB-MUIFIZLQSA-N 2 1 300.450 2.395 10 30 DEEEMP Cc1[nH+]ccn1C[C@@H](C)C[NH2+]Cc1cnc2ccc(C#N)cn12 ZINC000123629160 684127003 /nfs/dbraw/zinc/12/70/03/684127003.db2.gz CSZYMUPGXAJEAP-ZDUSSCGKSA-N 2 1 308.389 2.137 10 30 DEEEMP C[C@H](CNC(=[NH2+])NCCc1cccs1)[N@H+]1CCC[C@H](C)C1 ZINC000303902942 685240219 /nfs/dbraw/zinc/24/02/19/685240219.db2.gz UIJKQHXFPIZRFH-UONOGXRCSA-N 2 1 308.495 2.315 10 30 DEEEMP COCC[N@H+]1CCC[C@@H]1CNC(=[NH2+])Nc1ccc(C)c(C)c1 ZINC000303991103 685243301 /nfs/dbraw/zinc/24/33/01/685243301.db2.gz ZFSAIHBNTWFWFY-MRXNPFEDSA-N 2 1 304.438 2.141 10 30 DEEEMP N#Cc1cc(Br)ccc1NCC[NH+]1CCC([NH3+])CC1 ZINC000721960784 787324997 /nfs/dbraw/zinc/32/49/97/787324997.db2.gz LEXODKAJYKODPE-UHFFFAOYSA-N 2 1 323.238 2.156 10 30 DEEEMP C[C@@H](C[NH2+]Cc1cnc2ccc(C#N)cn12)C[NH+]1CCCCC1 ZINC000123378843 355804836 /nfs/dbraw/zinc/80/48/36/355804836.db2.gz XLYSHTZAEXBGCB-HNNXBMFYSA-N 2 1 311.433 2.418 10 30 DEEEMP C[C@H](C[NH2+]Cc1cnc2ccc(C#N)cn12)C[NH+]1CCCCC1 ZINC000123379073 355805178 /nfs/dbraw/zinc/80/51/78/355805178.db2.gz XLYSHTZAEXBGCB-OAHLLOKOSA-N 2 1 311.433 2.418 10 30 DEEEMP C=CCNC(=O)CN[C@@H]1CC[N@@H+](Cc2ccccc2)C2(CC2)C1 ZINC000578866214 356884175 /nfs/dbraw/zinc/88/41/75/356884175.db2.gz LRIQZHFPTCSXEH-QGZVFWFLSA-N 2 1 313.445 2.075 10 30 DEEEMP C=CCCCCC[N@H+](C)CC(=O)NC1CC[NH+](C2CC2)CC1 ZINC000150877263 402002813 /nfs/dbraw/zinc/00/28/13/402002813.db2.gz KRQPUDSGYAONMF-UHFFFAOYSA-N 2 1 307.482 2.408 10 30 DEEEMP C[C@@H]1C[C@H]([N@@H+](C)CCC(=O)Nc2ccccc2C#N)CCN1C ZINC000123200682 402115299 /nfs/dbraw/zinc/11/52/99/402115299.db2.gz GFVUQIHCNVRZDM-GDBMZVCRSA-N 2 1 314.433 2.301 10 30 DEEEMP C[C@@H]1C[C@H]([NH+](C)CCC(=O)Nc2ccccc2C#N)CC[N@@H+]1C ZINC000123200682 402115300 /nfs/dbraw/zinc/11/53/00/402115300.db2.gz GFVUQIHCNVRZDM-GDBMZVCRSA-N 2 1 314.433 2.301 10 30 DEEEMP C[C@@H]1C[C@H]([NH+](C)CCC(=O)Nc2ccccc2C#N)CC[N@H+]1C ZINC000123200682 402115303 /nfs/dbraw/zinc/11/53/03/402115303.db2.gz GFVUQIHCNVRZDM-GDBMZVCRSA-N 2 1 314.433 2.301 10 30 DEEEMP C[C@@H]1C[C@H]([N@H+](C)CCC(=O)Nc2ccccc2C#N)CC[NH+]1C ZINC000123200682 402115305 /nfs/dbraw/zinc/11/53/05/402115305.db2.gz GFVUQIHCNVRZDM-GDBMZVCRSA-N 2 1 314.433 2.301 10 30 DEEEMP C[C@@H]1C[C@H]([N@@H+](C)CCC(=O)Nc2ccccc2C#N)CC[NH+]1C ZINC000123200682 402115307 /nfs/dbraw/zinc/11/53/07/402115307.db2.gz GFVUQIHCNVRZDM-GDBMZVCRSA-N 2 1 314.433 2.301 10 30 DEEEMP C=CC[NH+]1CCC(NC(=O)NCC[N@H+](C)C2CCCCC2)CC1 ZINC000358818308 404776831 /nfs/dbraw/zinc/77/68/31/404776831.db2.gz VOZIVTVASAQWJT-UHFFFAOYSA-N 2 1 322.497 2.201 10 30 DEEEMP C=C(C)C[NH+]1CCC(NC(=O)N(C)[C@@H]2CC[N@@H+](C)[C@@H](C)C2)CC1 ZINC000174770309 356007572 /nfs/dbraw/zinc/00/75/72/356007572.db2.gz RYFMWPZVGBINQT-DOTOQJQBSA-N 2 1 322.497 2.151 10 30 DEEEMP C[C@@H]([NH2+]CCN1CC[N@@H+](C)C(C)(C)C1)c1ccc(C#N)cc1F ZINC000442871814 533394761 /nfs/dbraw/zinc/39/47/61/533394761.db2.gz GYLZHLSVCUVWPC-CQSZACIVSA-N 2 1 318.440 2.374 10 30 DEEEMP C[C@@H]([NH3+])/C=N/c1ccc(Cc2ccc(/N=C\C(N)[NH3+])cc2)cc1 ZINC000097971506 402133970 /nfs/dbraw/zinc/13/39/70/402133970.db2.gz BTNGKPJAJHCRPX-OATGXLNVSA-N 2 1 309.417 2.273 10 30 DEEEMP N#Cc1ccc(Cl)cc1N1CC[C@H]([NH+]2CCC([NH3+])CC2)C1 ZINC000130851077 196115595 /nfs/dbraw/zinc/11/55/95/196115595.db2.gz YOPGPTQFPIQMHT-HNNXBMFYSA-N 2 1 304.825 2.213 10 30 DEEEMP CC[NH+]=C(NCc1ccoc1)N[C@H]1CC[N@H+](C2CCCC2)C1 ZINC000263126724 528818832 /nfs/dbraw/zinc/81/88/32/528818832.db2.gz FUEQNNKEUIVUDE-HNNXBMFYSA-N 2 1 304.438 2.352 10 30 DEEEMP COCC[N@H+]1CCC[C@H]1CNC(=[NH2+])N[C@H](C)CCCC(C)C ZINC000104192535 684059037 /nfs/dbraw/zinc/05/90/37/684059037.db2.gz PBHFOKFCYYFWME-CVEARBPZSA-N 2 1 312.502 2.216 10 30 DEEEMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)CC#Cc2ccc(F)cc2)CC1 ZINC000159934810 197374798 /nfs/dbraw/zinc/37/47/98/197374798.db2.gz NRHRBLNHOAFGBG-INIZCTEOSA-N 2 1 318.436 2.202 10 30 DEEEMP COc1ccc(C[N@H+]2CCSC(C)(C)C2)cc1C#CC[NH3+] ZINC000159051987 197322892 /nfs/dbraw/zinc/32/28/92/197322892.db2.gz AYGJRVDVWZUMEF-UHFFFAOYSA-N 2 1 304.459 2.333 10 30 DEEEMP Cc1cc(C#N)ccc1C[N@H+](C)CC1CC[NH+](C[C@H](C)O)CC1 ZINC000186210452 402410916 /nfs/dbraw/zinc/41/09/16/402410916.db2.gz PDEUWPMSQVXMKR-INIZCTEOSA-N 2 1 315.461 2.391 10 30 DEEEMP C=CC[NH+](CC=C)[C@@H](CNC(=O)N[C@H]1CCC[N@@H+](C)C1)C(C)C ZINC000618555081 363526090 /nfs/dbraw/zinc/52/60/90/363526090.db2.gz HBYOGMKDFUJYRA-IRXDYDNUSA-N 2 1 322.497 2.078 10 30 DEEEMP C[C@@H]1C[N@H+]2CCCC[C@@H]2CN1Cc1cc(C#CC[NH3+])cs1 ZINC000094440988 193370146 /nfs/dbraw/zinc/37/01/46/193370146.db2.gz LQZQQLHERBCYNU-GDBMZVCRSA-N 2 1 303.475 2.117 10 30 DEEEMP C[C@@H]1CN2CCCC[C@@H]2C[N@@H+]1Cc1cc(C#CC[NH3+])cs1 ZINC000094440988 193370147 /nfs/dbraw/zinc/37/01/47/193370147.db2.gz LQZQQLHERBCYNU-GDBMZVCRSA-N 2 1 303.475 2.117 10 30 DEEEMP C[C@@H]1CN2CCCC[C@@H]2C[N@H+]1Cc1cc(C#CC[NH3+])cs1 ZINC000094440988 193370148 /nfs/dbraw/zinc/37/01/48/193370148.db2.gz LQZQQLHERBCYNU-GDBMZVCRSA-N 2 1 303.475 2.117 10 30 DEEEMP C=CCN(CC=C)C(=O)C[N@H+]1CCC[C@@H](n2cc[nH+]c2CC)C1 ZINC000105896363 194161651 /nfs/dbraw/zinc/16/16/51/194161651.db2.gz BTRIRFGFLKWLJZ-MRXNPFEDSA-N 2 1 316.449 2.283 10 30 DEEEMP C=CCN(CC=C)C(=O)C[N@@H+]1CCC[C@@H](n2cc[nH+]c2CC)C1 ZINC000105896363 194161653 /nfs/dbraw/zinc/16/16/53/194161653.db2.gz BTRIRFGFLKWLJZ-MRXNPFEDSA-N 2 1 316.449 2.283 10 30 DEEEMP CC[N@H+]1CC[C@@H](N(C)CC(=O)Nc2ccc(C#N)cc2)[C@H](C)C1 ZINC000175728859 402827298 /nfs/dbraw/zinc/82/72/98/402827298.db2.gz APBBGMXEMBJZPA-RHSMWYFYSA-N 2 1 314.433 2.159 10 30 DEEEMP C#Cc1ccc(C[NH+]2CCN(C[C@@H]3CCCC[N@H+]3C)CC2)cc1 ZINC000279137222 402908385 /nfs/dbraw/zinc/90/83/85/402908385.db2.gz YVPLGBGGMHLCAL-FQEVSTJZSA-N 2 1 311.473 2.270 10 30 DEEEMP C#Cc1ccc(C[NH+]2CCN(C[C@@H]3CCCC[N@@H+]3C)CC2)cc1 ZINC000279137222 402908387 /nfs/dbraw/zinc/90/83/87/402908387.db2.gz YVPLGBGGMHLCAL-FQEVSTJZSA-N 2 1 311.473 2.270 10 30 DEEEMP C=CC[C@@H](C)NC(=O)CC1([NH3+])CC[NH+](Cc2ccccc2)CC1 ZINC000638008879 406521772 /nfs/dbraw/zinc/52/17/72/406521772.db2.gz JLOPFCYAZSRWML-MRXNPFEDSA-N 2 1 315.461 2.451 10 30 DEEEMP C=CC[NH+](CC=C)[C@H](CNC(=O)C[N@H+]1CC[C@H](C)C1)C(C)C ZINC000573384305 406772377 /nfs/dbraw/zinc/77/23/77/406772377.db2.gz VRSZBRPJMQPPIA-DLBZAZTESA-N 2 1 307.482 2.143 10 30 DEEEMP C=C(C)C[NH+]1CCC([NH2+]C[C@H](O)COc2ccc(C)cc2)CC1 ZINC000573437464 406773014 /nfs/dbraw/zinc/77/30/14/406773014.db2.gz BQHRUJHZWABSOI-SFHVURJKSA-N 2 1 318.461 2.365 10 30 DEEEMP C=CCOc1ccc(C[N@@H+](C)CCCN2CC[NH+](C)CC2)cc1 ZINC000337307619 526861400 /nfs/dbraw/zinc/86/14/00/526861400.db2.gz WSKIIUDZISTEPL-UHFFFAOYSA-N 2 1 317.477 2.321 10 30 DEEEMP C[C@H]1C[C@@H]([NH+](C)CCC(=O)Nc2ccc(C#N)cc2)CC[N@@H+]1C ZINC000123073405 402109054 /nfs/dbraw/zinc/10/90/54/402109054.db2.gz OCVJIKUCCQTMCR-YOEHRIQHSA-N 2 1 314.433 2.301 10 30 DEEEMP C[C@H]1C[C@@H]([NH+](C)CCC(=O)Nc2ccc(C#N)cc2)CC[N@H+]1C ZINC000123073405 402109056 /nfs/dbraw/zinc/10/90/56/402109056.db2.gz OCVJIKUCCQTMCR-YOEHRIQHSA-N 2 1 314.433 2.301 10 30 DEEEMP C[C@H]1C[C@@H]([N@H+](C)CCC(=O)Nc2ccc(C#N)cc2)CC[NH+]1C ZINC000123073405 402109059 /nfs/dbraw/zinc/10/90/59/402109059.db2.gz OCVJIKUCCQTMCR-YOEHRIQHSA-N 2 1 314.433 2.301 10 30 DEEEMP C[C@H]1C[C@@H]([N@@H+](C)CCC(=O)Nc2ccc(C#N)cc2)CC[NH+]1C ZINC000123073405 402109062 /nfs/dbraw/zinc/10/90/62/402109062.db2.gz OCVJIKUCCQTMCR-YOEHRIQHSA-N 2 1 314.433 2.301 10 30 DEEEMP C=C[C@@H](C)NC(=O)CC1([NH3+])CC[NH+](Cc2ccccc2)CC1 ZINC000638002672 406518353 /nfs/dbraw/zinc/51/83/53/406518353.db2.gz KLABKJDFBVBYGU-OAHLLOKOSA-N 2 1 301.434 2.061 10 30 DEEEMP COc1ccc(C[N@H+]2CCS[C@@H](C)[C@@H]2C)cc1C#CC[NH3+] ZINC000133763439 196334967 /nfs/dbraw/zinc/33/49/67/196334967.db2.gz UEEKSGOCLXQGFB-KBPBESRZSA-N 2 1 304.459 2.331 10 30 DEEEMP COc1ccc(C#CC[NH3+])cc1C[N@H+]1CCS[C@H](C)[C@@H]1C ZINC000133767017 196335736 /nfs/dbraw/zinc/33/57/36/196335736.db2.gz FHOKEKFEACNJOK-UONOGXRCSA-N 2 1 304.459 2.331 10 30 DEEEMP CCNC(NC[C@H]1CCC[N@@H+](Cc2ccccc2)C1)=[NH+]CC ZINC000066243805 625057014 /nfs/dbraw/zinc/05/70/14/625057014.db2.gz ASQBFJVRLBJASQ-QGZVFWFLSA-N 2 1 302.466 2.474 10 30 DEEEMP C[C@@H]1CCCC[N@H+]1CCCNC(=[NH2+])NCCc1cccs1 ZINC000303770090 685233670 /nfs/dbraw/zinc/23/36/70/685233670.db2.gz BOFSIZFOYGTWDR-CQSZACIVSA-N 2 1 308.495 2.459 10 30 DEEEMP N#Cc1c(Br)cccc1NCC[NH+]1CCC([NH3+])CC1 ZINC000721971872 782406473 /nfs/dbraw/zinc/40/64/73/782406473.db2.gz GNYODOOPAYQQAS-UHFFFAOYSA-N 2 1 323.238 2.156 10 30 DEEEMP C=C(C)C[NH+]1CCC(NC(=O)N(C)[C@@H]2CC[N@@H+](C)[C@H](C)C2)CC1 ZINC000174770297 356007626 /nfs/dbraw/zinc/00/76/26/356007626.db2.gz RYFMWPZVGBINQT-NVXWUHKLSA-N 2 1 322.497 2.151 10 30 DEEEMP C=CCCCC[NH+]1CCC(CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000562532788 406026993 /nfs/dbraw/zinc/02/69/93/406026993.db2.gz QNIYASXURLOSTF-UHFFFAOYSA-N 2 1 307.482 2.219 10 30 DEEEMP C[NH+]=C(NCC1CCC1)NCC1([NH+](C)C)Cc2ccccc2C1 ZINC000262328130 526352223 /nfs/dbraw/zinc/35/22/23/526352223.db2.gz AJDJGDRNVWUJIE-UHFFFAOYSA-N 2 1 314.477 2.051 10 30 DEEEMP C[NH+]=C(NC[C@H](c1ccco1)[NH+]1CCCC1)N[C@@H]1CC1(C)C ZINC000263249630 526377054 /nfs/dbraw/zinc/37/70/54/526377054.db2.gz OLHLFUPZMPEKKE-UKRRQHHQSA-N 2 1 304.438 2.380 10 30 DEEEMP C[NH+]=C(NCc1ncccc1C)N[C@@H]1CC[N@H+](C2CCCC2)C1 ZINC000262812541 526391720 /nfs/dbraw/zinc/39/17/20/526391720.db2.gz VQDCLBRROSAKPO-OAHLLOKOSA-N 2 1 315.465 2.072 10 30 DEEEMP CCc1cccc(NC(=[NH2+])NC[C@H]2CCC[N@H+]2CCOC)c1 ZINC000303971704 685241315 /nfs/dbraw/zinc/24/13/15/685241315.db2.gz DWCWELDTKOBRPB-MRXNPFEDSA-N 2 1 304.438 2.086 10 30 DEEEMP COc1ccc(C#CC[NH3+])c(C[N@H+](C)CCC(F)(F)F)c1 ZINC000088433441 185249760 /nfs/dbraw/zinc/24/97/60/185249760.db2.gz AQLWZCUFIQPTFY-UHFFFAOYSA-N 2 1 300.324 2.390 10 30 DEEEMP COc1ccc(C#CC[NH3+])c(C[N@@H+](C)CCC(F)(F)F)c1 ZINC000088433441 185249761 /nfs/dbraw/zinc/24/97/61/185249761.db2.gz AQLWZCUFIQPTFY-UHFFFAOYSA-N 2 1 300.324 2.390 10 30 DEEEMP COc1ccc(C[N@@H+](C)CCC(F)(F)F)cc1C#CC[NH3+] ZINC000088433443 185249815 /nfs/dbraw/zinc/24/98/15/185249815.db2.gz VKLBDUWJOQSBQN-UHFFFAOYSA-N 2 1 300.324 2.390 10 30 DEEEMP C[NH+]=C(NC[C@H](c1cccs1)[NH+]1CCCC1)N[C@@H]1C[C@@H]1C ZINC000263248130 526377011 /nfs/dbraw/zinc/37/70/11/526377011.db2.gz NSGWWZGYTHWODS-BFHYXJOUSA-N 2 1 306.479 2.458 10 30 DEEEMP CC(C)[C@@H]1[N@@H+](C)C[C@]12C[C@@H](O)[C@H]([NH2+]Cc1ccc(C#N)cc1)C2 ZINC000888097223 635540681 /nfs/dbraw/zinc/54/06/81/635540681.db2.gz FHFUNDWAQDRDSU-YRXWBPOGSA-N 2 1 313.445 2.128 10 30 DEEEMP CC[N@H+]1CCC[C@H]1CNC(=[NH2+])NC[C@@H](C)c1ccc(F)cc1F ZINC000304747335 685258776 /nfs/dbraw/zinc/25/87/76/685258776.db2.gz GGUJEHDMGHMGJU-OCCSQVGLSA-N 2 1 324.419 2.457 10 30 DEEEMP C[C@@H](CNC(=[NH2+])NCCc1cccs1)[N@H+]1CCC[C@@H](C)C1 ZINC000303902939 685240459 /nfs/dbraw/zinc/24/04/59/685240459.db2.gz UIJKQHXFPIZRFH-KGLIPLIRSA-N 2 1 308.495 2.315 10 30 DEEEMP C=CC[NH+](CC=C)[C@H](CNC(=O)Cn1c[nH+]cc1C)C(C)C ZINC000625556826 365828555 /nfs/dbraw/zinc/82/85/55/365828555.db2.gz JWQYMHXMPWYDEI-MRXNPFEDSA-N 2 1 304.438 2.006 10 30 DEEEMP C=CC[N@H+](Cc1cccc([N+](=O)[O-])c1)C[C@@H]1CCC2(C[NH2+]C2)O1 ZINC000595886854 358572129 /nfs/dbraw/zinc/57/21/29/358572129.db2.gz ZZZVLEVDMPZXPC-INIZCTEOSA-N 2 1 317.389 2.104 10 30 DEEEMP C=CCCCC(=O)N1CCN(C2C[C@H]3CC[C@@H](C2)[N@@H+]3C)CC1 ZINC000179231329 402582413 /nfs/dbraw/zinc/58/24/13/402582413.db2.gz RZHFECOJYNNOFL-SJPCQFCGSA-N 2 1 305.466 2.112 10 30 DEEEMP C=C(C)C[C@H](C)C(=O)Nc1c[nH+]ccc1N1CC[NH+](C)CC1 ZINC000546630378 341176173 /nfs/dbraw/zinc/17/61/73/341176173.db2.gz VPRUPXANURNQGD-AWEZNQCLSA-N 2 1 302.422 2.374 10 30 DEEEMP CCc1ccc(NC(=[NH2+])NC[C@H]2CCC[N@H+]2CCOC)cc1 ZINC000104192556 624782832 /nfs/dbraw/zinc/78/28/32/624782832.db2.gz KYGLAWBOCQXGHY-MRXNPFEDSA-N 2 1 304.438 2.086 10 30 DEEEMP C[NH+]=C(NC[C@H]1CCC[N@H+]1C)N(C)Cc1ccccc1Cl ZINC000114085598 651893847 /nfs/dbraw/zinc/89/38/47/651893847.db2.gz YRLSDOKZOXKWJV-CQSZACIVSA-N 2 1 308.857 2.441 10 30 DEEEMP CCc1cccc(NC(=[NH2+])NC[C@@H]2CCC[N@H+]2CCOC)c1 ZINC000303971703 685241632 /nfs/dbraw/zinc/24/16/32/685241632.db2.gz DWCWELDTKOBRPB-INIZCTEOSA-N 2 1 304.438 2.086 10 30 DEEEMP COCC[N@H+]1CCC[C@@H]1CNC(=[NH2+])Nc1cc(C)cc(C)c1 ZINC000303990680 685242821 /nfs/dbraw/zinc/24/28/21/685242821.db2.gz YYECVZJTTOELCG-MRXNPFEDSA-N 2 1 304.438 2.141 10 30 DEEEMP C[N@@H+](CCOc1ccc(C#CC[NH3+])cc1)CCC(F)(F)F ZINC000088433434 185249738 /nfs/dbraw/zinc/24/97/38/185249738.db2.gz GQGLQQXDACVNNB-UHFFFAOYSA-N 2 1 300.324 2.260 10 30 DEEEMP C[N@@H+](Cc1cccnc1)C[C@H]1CC[NH+](CCCSCC#N)C1 ZINC000195271775 530006731 /nfs/dbraw/zinc/00/67/31/530006731.db2.gz VSQVOUSDFFANFR-QGZVFWFLSA-N 2 1 318.490 2.482 10 30 DEEEMP C[N@H+](Cc1cccnc1)C[C@H]1CC[NH+](CCCSCC#N)C1 ZINC000195271775 530006732 /nfs/dbraw/zinc/00/67/32/530006732.db2.gz VSQVOUSDFFANFR-QGZVFWFLSA-N 2 1 318.490 2.482 10 30 DEEEMP C[NH+](Cc1cccnc1)C[C@H]1CC[N@H+](CCCSCC#N)C1 ZINC000195271775 530006733 /nfs/dbraw/zinc/00/67/33/530006733.db2.gz VSQVOUSDFFANFR-QGZVFWFLSA-N 2 1 318.490 2.482 10 30 DEEEMP C[NH+](Cc1cccnc1)C[C@H]1CC[N@@H+](CCCSCC#N)C1 ZINC000195271775 530006734 /nfs/dbraw/zinc/00/67/34/530006734.db2.gz VSQVOUSDFFANFR-QGZVFWFLSA-N 2 1 318.490 2.482 10 30 DEEEMP C=C(C)C[NH+]1CCC(NC(=O)CC[C@@H]2CCCC[N@@H+]2C)CC1 ZINC000353330106 404804666 /nfs/dbraw/zinc/80/46/66/404804666.db2.gz SADFFWWVRXMOFY-KRWDZBQOSA-N 2 1 307.482 2.408 10 30 DEEEMP Cc1cc(N2CCC[C@@H]([NH2+]Cc3cc(C#N)n(C)c3)C2)nc(C)[nH+]1 ZINC000365163793 525069813 /nfs/dbraw/zinc/06/98/13/525069813.db2.gz QAGCHYZFXPYRAI-MRXNPFEDSA-N 2 1 324.432 2.062 10 30 DEEEMP CC[NH+]=C(NCc1scnc1C)N[C@@H]1C[N@H+](C(C)C)C[C@H]1C ZINC000261963033 528819555 /nfs/dbraw/zinc/81/95/55/528819555.db2.gz KTRDVYLPDCFBCR-TZMCWYRMSA-N 2 1 323.510 2.235 10 30 DEEEMP C[NH+]=C(N[C@@H]1C[C@@H]1C)N[C@@H]1CC[N@H+]([C@H](C)c2ccccc2)C1 ZINC000262849526 640689473 /nfs/dbraw/zinc/68/94/73/640689473.db2.gz ZJGLDASEAAWHMB-XOSAIJSUSA-N 2 1 300.450 2.395 10 30 DEEEMP CC#CC[C@@H](CO)[NH2+][C@@H]1C[C@H]2C[C@@H](C1)[N@@H+](Cc1ccccc1)C2 ZINC000716626545 792980142 /nfs/dbraw/zinc/98/01/42/792980142.db2.gz OQCHKACSFYWFFP-HAGHYFMRSA-N 2 1 312.457 2.403 10 30 DEEEMP C=CC[C@@H]1CC[N@H+](CC(=O)NC[C@H](c2ccccc2)[NH+](C)C)C1 ZINC000625704657 365877830 /nfs/dbraw/zinc/87/78/30/365877830.db2.gz ZMDHRUPINAEQEY-SJLPKXTDSA-N 2 1 315.461 2.304 10 30 DEEEMP C=CCN(Cc1cccs1)C(=O)[C@H](C)[N@H+]1C[C@@H](C[NH3+])[C@H](C)C1 ZINC000631842041 368417120 /nfs/dbraw/zinc/41/71/20/368417120.db2.gz UKCYOFCMLNEVCN-QLFBSQMISA-N 2 1 321.490 2.178 10 30 DEEEMP C=CCN(Cc1cccs1)C(=O)[C@H](C)[N@@H+]1C[C@@H](C[NH3+])[C@H](C)C1 ZINC000631842041 368417125 /nfs/dbraw/zinc/41/71/25/368417125.db2.gz UKCYOFCMLNEVCN-QLFBSQMISA-N 2 1 321.490 2.178 10 30 DEEEMP C=C(C)C[NH+]1CCC(NC(=O)N(C)C[C@H]2CCC[N@@H+]2CC)CC1 ZINC000177492745 402408716 /nfs/dbraw/zinc/40/87/16/402408716.db2.gz DUWWGUUHPRCZIH-QGZVFWFLSA-N 2 1 322.497 2.153 10 30 DEEEMP C=C(C)CN(CC)C(=O)C[N@@H+]1CCC[C@H]1Cn1cc[nH+]c1C ZINC000178333019 337162053 /nfs/dbraw/zinc/16/20/53/337162053.db2.gz KKMZKLFCNBFBCV-INIZCTEOSA-N 2 1 304.438 2.081 10 30 DEEEMP C=C(C)CN(CC)C(=O)C[N@H+]1CCC[C@H]1Cn1cc[nH+]c1C ZINC000178333019 337162054 /nfs/dbraw/zinc/16/20/54/337162054.db2.gz KKMZKLFCNBFBCV-INIZCTEOSA-N 2 1 304.438 2.081 10 30 DEEEMP C#CC[N@@H+](C)CCC[NH2+][C@@H](C)[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000400338792 340143991 /nfs/dbraw/zinc/14/39/91/340143991.db2.gz GDBVUDIOVIJVHU-HOTGVXAUSA-N 2 1 323.481 2.177 10 30 DEEEMP C#CC[N@H+](C)CCC[NH2+][C@@H](C)[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000400338792 340143992 /nfs/dbraw/zinc/14/39/92/340143992.db2.gz GDBVUDIOVIJVHU-HOTGVXAUSA-N 2 1 323.481 2.177 10 30 DEEEMP C=CCCCCC[NH+]1CCN(C[C@@H]2C[N@@H+](C(C)C)CCO2)CC1 ZINC000193336590 527131897 /nfs/dbraw/zinc/13/18/97/527131897.db2.gz JTUVXZHGMUNMJR-LJQANCHMSA-N 2 1 323.525 2.460 10 30 DEEEMP CC[NH+]=C(NC[C@@H]1CC[N@@H+](CC)C1)N1C[C@@H]2CCCC[C@H]2C1 ZINC000261797470 528811207 /nfs/dbraw/zinc/81/12/07/528811207.db2.gz RLZAUYQFTDDKTG-ULQDDVLXSA-N 2 1 306.498 2.416 10 30 DEEEMP CC[N@H+]1CCC[C@H]1CNC(=[NH2+])NCCCc1cccc(F)c1 ZINC000304755425 685260018 /nfs/dbraw/zinc/26/00/18/685260018.db2.gz MSPRBBLQCQWBEB-INIZCTEOSA-N 2 1 306.429 2.147 10 30 DEEEMP CC[C@@H]1C[N@@H+](Cc2ccc(OC)c(C#CC[NH3+])c2)CCS1 ZINC000158021760 197235574 /nfs/dbraw/zinc/23/55/74/197235574.db2.gz RTEOYADFCUYECH-MRXNPFEDSA-N 2 1 304.459 2.333 10 30 DEEEMP CN(C(=[NH2+])NC[C@]1(C)CCC[N@H+]1Cc1ccccc1)C1CC1 ZINC000162458719 402420461 /nfs/dbraw/zinc/42/04/61/402420461.db2.gz PWLXLFJYBAHSND-SFHVURJKSA-N 2 1 300.450 2.450 10 30 DEEEMP C=CC[NH+](CC=C)[C@@H](CNC(=O)NC[C@@H]1CCC[N@H+]1C)C(C)C ZINC000195129270 402832965 /nfs/dbraw/zinc/83/29/65/402832965.db2.gz QOBUOGSECGHOQA-IRXDYDNUSA-N 2 1 322.497 2.078 10 30 DEEEMP C#CC[N@@H+](C)CCC[NH2+][C@H](C)[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000400338788 339243977 /nfs/dbraw/zinc/24/39/77/339243977.db2.gz GDBVUDIOVIJVHU-CVEARBPZSA-N 2 1 323.481 2.177 10 30 DEEEMP C#CC[N@H+](C)CCC[NH2+][C@H](C)[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000400338788 339243978 /nfs/dbraw/zinc/24/39/78/339243978.db2.gz GDBVUDIOVIJVHU-CVEARBPZSA-N 2 1 323.481 2.177 10 30 DEEEMP C=CCOc1ccccc1C[NH2+][C@@H]1CCC[C@H]1[C@H]1COCC[NH2+]1 ZINC000262037217 526951191 /nfs/dbraw/zinc/95/11/91/526951191.db2.gz YBYFJMZCTKTEJE-KZNAEPCWSA-N 2 1 316.445 2.498 10 30 DEEEMP C#Cc1ccc(C[NH+]2CCN(C3C[C@H]4CC[C@@H](C3)[N@H+]4C)CC2)cc1 ZINC000377687413 527434343 /nfs/dbraw/zinc/43/43/43/527434343.db2.gz AMFFVNNHOXGMPG-WCRBZPEASA-N 2 1 323.484 2.411 10 30 DEEEMP C#Cc1ccc(C[NH+]2CCN(C3C[C@H]4CC[C@@H](C3)[N@@H+]4C)CC2)cc1 ZINC000377687413 527434347 /nfs/dbraw/zinc/43/43/47/527434347.db2.gz AMFFVNNHOXGMPG-WCRBZPEASA-N 2 1 323.484 2.411 10 30 DEEEMP C[NH+](C)[C@H](CNC(=[NH2+])NC1CCCCC1)Cc1ccccc1 ZINC000303779374 685234056 /nfs/dbraw/zinc/23/40/56/685234056.db2.gz KLSQLWWIYMSFFB-KRWDZBQOSA-N 2 1 302.466 2.396 10 30 DEEEMP C[N@H+](CCOc1ccccc1C#N)C[C@H]1CCc2[nH+]ccn2C1 ZINC000328621106 356462083 /nfs/dbraw/zinc/46/20/83/356462083.db2.gz AFZKINYMYQVVPY-OAHLLOKOSA-N 2 1 310.401 2.328 10 30 DEEEMP C[N@@H+](CCOc1ccccc1C#N)C[C@H]1CCc2[nH+]ccn2C1 ZINC000328621106 356462087 /nfs/dbraw/zinc/46/20/87/356462087.db2.gz AFZKINYMYQVVPY-OAHLLOKOSA-N 2 1 310.401 2.328 10 30 DEEEMP C[N@H+](Cc1cc(C#CCCO)cs1)CC1CC[NH+](C)CC1 ZINC000063121454 184271733 /nfs/dbraw/zinc/27/17/33/184271733.db2.gz YWTJAAWTGHOBPW-UHFFFAOYSA-N 2 1 306.475 2.256 10 30 DEEEMP C=CC[C@H](C)NC(=O)CC1([NH3+])CC[NH+](Cc2ccccc2)CC1 ZINC000638008872 406521891 /nfs/dbraw/zinc/52/18/91/406521891.db2.gz JLOPFCYAZSRWML-INIZCTEOSA-N 2 1 315.461 2.451 10 30 DEEEMP C=CCN(C)C(=O)CC1([NH3+])CC[NH+](Cc2ccccc2)CC1 ZINC000638220797 406632166 /nfs/dbraw/zinc/63/21/66/406632166.db2.gz ALRWLTITUVGPHG-UHFFFAOYSA-N 2 1 301.434 2.014 10 30 DEEEMP C=CC[NH+](CC=C)[C@H](CNC(=O)N[C@H]1CCC[N@@H+](C)C1)C(C)C ZINC000618555079 363525855 /nfs/dbraw/zinc/52/58/55/363525855.db2.gz HBYOGMKDFUJYRA-DLBZAZTESA-N 2 1 322.497 2.078 10 30 DEEEMP CC[C@H]1C[N@@H+](Cc2ccc(OC)c(C#CC[NH3+])c2)CCS1 ZINC000158021897 197235627 /nfs/dbraw/zinc/23/56/27/197235627.db2.gz RTEOYADFCUYECH-INIZCTEOSA-N 2 1 304.459 2.333 10 30 DEEEMP Cn1ccnc1C[C@@H]1CCC[N@@H+](C[C@@H](O)c2ccc(C#N)cc2)C1 ZINC000252744127 145200763 /nfs/dbraw/zinc/20/07/63/145200763.db2.gz VUTPIEIBMRLCAO-FUHWJXTLSA-N 2 1 324.428 2.280 10 30 DEEEMP C=C(C)CN(CC)C(=O)[C@H](C)[N@@H+]1CCC[C@@H]1Cn1cc[nH+]c1C ZINC000178284523 402479756 /nfs/dbraw/zinc/47/97/56/402479756.db2.gz NCEYIJXDDNCKFX-DOTOQJQBSA-N 2 1 318.465 2.469 10 30 DEEEMP C=C(C)CN(CC)C(=O)[C@H](C)[N@H+]1CCC[C@@H]1Cn1cc[nH+]c1C ZINC000178284523 402479758 /nfs/dbraw/zinc/47/97/58/402479758.db2.gz NCEYIJXDDNCKFX-DOTOQJQBSA-N 2 1 318.465 2.469 10 30 DEEEMP C[C@H]1CCCC[N@H+]1CCNC(=[NH2+])N[C@H]1CCOc2ccccc21 ZINC000262448566 402726018 /nfs/dbraw/zinc/72/60/18/402726018.db2.gz DOOVLXLIMSAZKR-HOCLYGCPSA-N 2 1 316.449 2.289 10 30 DEEEMP C[C@@H]1[C@H](C)SCC[N@H+]1CCOc1ccc(C#CC[NH3+])cc1 ZINC000133760716 196334465 /nfs/dbraw/zinc/33/44/65/196334465.db2.gz QWYVQHVXCFAQBI-CABCVRRESA-N 2 1 304.459 2.201 10 30 DEEEMP CC[NH+]1CCC(NC(=O)C[N@H+]2CC[C@]3(O)CCCC[C@H]3C2)CC1 ZINC000330113088 276358243 /nfs/dbraw/zinc/35/82/43/276358243.db2.gz CMCSBCMBAHFAHI-MAUKXSAKSA-N 2 1 323.481 2.054 10 30 DEEEMP C=CCOc1ccccc1C[NH2+]CCN1CC[N@H+](C)C(C)(C)C1 ZINC000441388594 526949505 /nfs/dbraw/zinc/94/95/05/526949505.db2.gz SOILSHFAVMWRFJ-UHFFFAOYSA-N 2 1 317.477 2.367 10 30 DEEEMP C[NH+]=C(NC[C@H]1CCC[N@H+]1C)N(C)Cc1ccc(Cl)cc1 ZINC000114085483 651894386 /nfs/dbraw/zinc/89/43/86/651894386.db2.gz AZUVKWYNWIDLQI-OAHLLOKOSA-N 2 1 308.857 2.441 10 30 DEEEMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])NCc1ccc(SC)cc1 ZINC000303903651 685239853 /nfs/dbraw/zinc/23/98/53/685239853.db2.gz YMMRFCOEIWVRKN-CQSZACIVSA-N 2 1 306.479 2.297 10 30 DEEEMP C[C@@]12C[NH+](Cc3ccccc3)C[C@@H]1C[N@@H+](CCOCCC#N)C2 ZINC000702314937 1086420599 /nfs/dbraw/zinc/42/05/99/1086420599.db2.gz ZNUQUBYPWHUYGX-RBUKOAKNSA-N 2 1 313.445 2.371 10 30 DEEEMP C[C@@]12C[NH+](Cc3ccccc3)C[C@@H]1C[N@H+](CCOCCC#N)C2 ZINC000702314937 1086420602 /nfs/dbraw/zinc/42/06/02/1086420602.db2.gz ZNUQUBYPWHUYGX-RBUKOAKNSA-N 2 1 313.445 2.371 10 30 DEEEMP C[C@]12C[NH+](CCOCCC#N)C[C@H]1C[N@H+](Cc1ccccc1)C2 ZINC000702314937 1086420605 /nfs/dbraw/zinc/42/06/05/1086420605.db2.gz ZNUQUBYPWHUYGX-RBUKOAKNSA-N 2 1 313.445 2.371 10 30 DEEEMP C[C@]12C[NH+](CCOCCC#N)C[C@H]1C[N@@H+](Cc1ccccc1)C2 ZINC000702314937 1086420609 /nfs/dbraw/zinc/42/06/09/1086420609.db2.gz ZNUQUBYPWHUYGX-RBUKOAKNSA-N 2 1 313.445 2.371 10 30 DEEEMP C[C@H]([NH2+]CC(=O)NC1CC[NH+](C2CC2)CC1)c1cncc(F)c1 ZINC000329263055 539916343 /nfs/dbraw/zinc/91/63/43/539916343.db2.gz BOZGFWOBGVVXAO-LBPRGKRZSA-N 2 1 320.412 2.455 10 30 DEEEMP COc1ccc(C#N)cc1C[N@H+](C)C[C@H]1CCc2[nH+]ccn2C1 ZINC000328630130 356464172 /nfs/dbraw/zinc/46/41/72/356464172.db2.gz JBBFTAVHNBJAOM-OAHLLOKOSA-N 2 1 310.401 2.458 10 30 DEEEMP COc1ccc(C#N)cc1C[N@@H+](C)C[C@H]1CCc2[nH+]ccn2C1 ZINC000328630130 356464174 /nfs/dbraw/zinc/46/41/74/356464174.db2.gz JBBFTAVHNBJAOM-OAHLLOKOSA-N 2 1 310.401 2.458 10 30 DEEEMP C[C@H]([NH2+]CCCCN1CC[NH+](C)CC1)c1ccc(C#N)cc1F ZINC000543761980 285317302 /nfs/dbraw/zinc/31/73/02/285317302.db2.gz BUPROVWOYCCKPJ-HNNXBMFYSA-N 2 1 318.440 2.376 10 30 DEEEMP COc1cc(C#N)ccc1OCCN(C)[C@@H]1CC[N@H+](C)[C@H](C)C1 ZINC000123791254 402146170 /nfs/dbraw/zinc/14/61/70/402146170.db2.gz PPCNCDRNTOGRFN-GDBMZVCRSA-N 2 1 317.433 2.360 10 30 DEEEMP COc1cc(C#N)ccc1OCCN(C)[C@@H]1CC[N@@H+](C)[C@H](C)C1 ZINC000123791254 402146175 /nfs/dbraw/zinc/14/61/75/402146175.db2.gz PPCNCDRNTOGRFN-GDBMZVCRSA-N 2 1 317.433 2.360 10 30 DEEEMP COc1cc(C#N)ccc1OCC[N@H+](C)[C@@H]1CC[NH+](C)[C@H](C)C1 ZINC000123791254 402146178 /nfs/dbraw/zinc/14/61/78/402146178.db2.gz PPCNCDRNTOGRFN-GDBMZVCRSA-N 2 1 317.433 2.360 10 30 DEEEMP COc1cc(C#N)ccc1OCC[N@@H+](C)[C@@H]1CC[NH+](C)[C@H](C)C1 ZINC000123791254 402146180 /nfs/dbraw/zinc/14/61/80/402146180.db2.gz PPCNCDRNTOGRFN-GDBMZVCRSA-N 2 1 317.433 2.360 10 30 DEEEMP COc1cc(C#N)ccc1OCC[NH+](C)[C@@H]1CC[N@H+](C)[C@H](C)C1 ZINC000123791254 402146184 /nfs/dbraw/zinc/14/61/84/402146184.db2.gz PPCNCDRNTOGRFN-GDBMZVCRSA-N 2 1 317.433 2.360 10 30 DEEEMP COc1cc(C#N)ccc1OCC[NH+](C)[C@@H]1CC[N@@H+](C)[C@H](C)C1 ZINC000123791254 402146185 /nfs/dbraw/zinc/14/61/85/402146185.db2.gz PPCNCDRNTOGRFN-GDBMZVCRSA-N 2 1 317.433 2.360 10 30 DEEEMP N#Cc1c(Cl)cccc1N1CC[C@@H]([NH+]2CCC([NH3+])CC2)C1 ZINC000130842423 196115514 /nfs/dbraw/zinc/11/55/14/196115514.db2.gz YNODXDGYPVNIIK-CYBMUJFWSA-N 2 1 304.825 2.213 10 30 DEEEMP N#Cc1cc(Cl)ccc1N1CC[C@@H]([NH+]2CCC([NH3+])CC2)C1 ZINC000130866166 196117738 /nfs/dbraw/zinc/11/77/38/196117738.db2.gz NKKDRPFLZBRFDQ-OAHLLOKOSA-N 2 1 304.825 2.213 10 30 DEEEMP C=CC[NH+]1CCC(NC(=O)NCC[N@@H+]2[C@H](C)CCC[C@@H]2C)CC1 ZINC000341429594 526432363 /nfs/dbraw/zinc/43/23/63/526432363.db2.gz HQBFKJRCOYIFRS-IYBDPMFKSA-N 2 1 322.497 2.199 10 30 DEEEMP CC[N@H+]1CCC[C@H]1CNC(=[NH2+])N[C@H]1COc2cccc(Cl)c21 ZINC000262283078 529101451 /nfs/dbraw/zinc/10/14/51/529101451.db2.gz LNUJSTAWTKDESP-AAEUAGOBSA-N 2 1 322.840 2.162 10 30 DEEEMP CCc1nc(CNC(N[C@@H]2C[N@H+](C(C)C)C[C@@H]2C)=[NH+]C)cs1 ZINC000158290234 624881476 /nfs/dbraw/zinc/88/14/76/624881476.db2.gz VOBXXBWJSFVGGQ-GXTWGEPZSA-N 2 1 323.510 2.099 10 30 DEEEMP CC#CC[C@H](CO)[NH2+][C@H]1C[C@H]2C[C@@H](C1)[N@@H+](Cc1ccccc1)C2 ZINC000716626556 792980719 /nfs/dbraw/zinc/98/07/19/792980719.db2.gz OQCHKACSFYWFFP-YRPNKDGESA-N 2 1 312.457 2.403 10 30 DEEEMP C[NH2+]C1(C)CC[NH+](CCC(=O)Nc2sccc2C#N)CC1 ZINC000133430821 185983843 /nfs/dbraw/zinc/98/38/43/185983843.db2.gz OPYIWQDZFQFLTG-UHFFFAOYSA-N 2 1 306.435 2.022 10 30 DEEEMP C=C(C)C[NH+]1CCC(NC(=O)N[C@H]2C[N@@H+](C(C)C)C[C@H]2C)CC1 ZINC000119949175 195068606 /nfs/dbraw/zinc/06/86/06/195068606.db2.gz QMUAHUKQKPLNRX-WBVHZDCISA-N 2 1 322.497 2.055 10 30 DEEEMP CC(C)[C@@H]([NH3+])CC[N@@H+](C)CCC(=O)Nc1sccc1C#N ZINC000156751609 197137604 /nfs/dbraw/zinc/13/76/04/197137604.db2.gz YAZHNJJQZLAAAG-ZDUSSCGKSA-N 2 1 308.451 2.254 10 30 DEEEMP C=CC[N@H+]1CCO[C@H]2C[NH+](Cc3cccc(C#N)c3)CC[C@@H]2C1 ZINC000503719952 257207152 /nfs/dbraw/zinc/20/71/52/257207152.db2.gz PPTYRGKPTLCNSA-MOPGFXCFSA-N 2 1 311.429 2.267 10 30 DEEEMP C=CC[NH+]1CCO[C@H]2C[N@H+](Cc3cccc(C#N)c3)CC[C@@H]2C1 ZINC000503719952 257207153 /nfs/dbraw/zinc/20/71/53/257207153.db2.gz PPTYRGKPTLCNSA-MOPGFXCFSA-N 2 1 311.429 2.267 10 30 DEEEMP C=CC[NH+]1CCO[C@H]2C[N@@H+](Cc3cccc(C#N)c3)CC[C@@H]2C1 ZINC000503719952 257207154 /nfs/dbraw/zinc/20/71/54/257207154.db2.gz PPTYRGKPTLCNSA-MOPGFXCFSA-N 2 1 311.429 2.267 10 30 DEEEMP C[C@H]([NH2+]CCCN1CCC[N@@H+](C)CC1)c1ccc(C#N)cc1F ZINC000358592135 404767819 /nfs/dbraw/zinc/76/78/19/404767819.db2.gz PODXZDWUXRCJEJ-HNNXBMFYSA-N 2 1 318.440 2.376 10 30 DEEEMP CN(C(=[NH2+])NC[C@@]1(C)CCC[N@H+]1Cc1ccccc1)C1CC1 ZINC000162458592 224730828 /nfs/dbraw/zinc/73/08/28/224730828.db2.gz PWLXLFJYBAHSND-GOSISDBHSA-N 2 1 300.450 2.450 10 30 DEEEMP C[C@H]1C[N@H+]2CCCC[C@@H]2CN1Cc1cc(C#CC[NH3+])cs1 ZINC000094440989 193369897 /nfs/dbraw/zinc/36/98/97/193369897.db2.gz LQZQQLHERBCYNU-GOEBONIOSA-N 2 1 303.475 2.117 10 30 DEEEMP C[C@H]1CN2CCCC[C@@H]2C[N@@H+]1Cc1cc(C#CC[NH3+])cs1 ZINC000094440989 193369899 /nfs/dbraw/zinc/36/98/99/193369899.db2.gz LQZQQLHERBCYNU-GOEBONIOSA-N 2 1 303.475 2.117 10 30 DEEEMP C[C@H]1CN2CCCC[C@@H]2C[N@H+]1Cc1cc(C#CC[NH3+])cs1 ZINC000094440989 193369901 /nfs/dbraw/zinc/36/99/01/193369901.db2.gz LQZQQLHERBCYNU-GOEBONIOSA-N 2 1 303.475 2.117 10 30 DEEEMP CC[N@H+]1CC[C@@H](C[NH2+]C2CCN(c3ccc(C#N)cc3)CC2)C1 ZINC000367598413 405099169 /nfs/dbraw/zinc/09/91/69/405099169.db2.gz QVMXGNKTSSPPOF-KRWDZBQOSA-N 2 1 312.461 2.458 10 30 DEEEMP N#Cc1ccc(Cl)cc1N1CC[C@@H]([NH+]2CCC([NH3+])CC2)C1 ZINC000130851269 196115630 /nfs/dbraw/zinc/11/56/30/196115630.db2.gz YOPGPTQFPIQMHT-OAHLLOKOSA-N 2 1 304.825 2.213 10 30 DEEEMP C#CC[N@@H+](C)CCC[NH2+][C@H](C)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000400338796 340144007 /nfs/dbraw/zinc/14/40/07/340144007.db2.gz GDBVUDIOVIJVHU-HZPDHXFCSA-N 2 1 323.481 2.177 10 30 DEEEMP C#CC[N@H+](C)CCC[NH2+][C@H](C)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000400338796 340144008 /nfs/dbraw/zinc/14/40/08/340144008.db2.gz GDBVUDIOVIJVHU-HZPDHXFCSA-N 2 1 323.481 2.177 10 30 DEEEMP CC(C)C[N@H+]1CC[C@@H](CNC(=[NH2+])NCCc2cccs2)C1 ZINC000134126083 684225246 /nfs/dbraw/zinc/22/52/46/684225246.db2.gz WDRBHOQGFLPXSG-AWEZNQCLSA-N 2 1 308.495 2.173 10 30 DEEEMP C=CCOc1ccc(C[NH2+]CCCN2CCC[N@H+](C)CC2)cc1 ZINC000105477069 355720835 /nfs/dbraw/zinc/72/08/35/355720835.db2.gz KDWAVSODRZEVSF-UHFFFAOYSA-N 2 1 317.477 2.369 10 30 DEEEMP C[C@@H]1C[C@H]([NH+](C)CCC(=O)Nc2ccc(C#N)cc2)CC[N@@H+]1C ZINC000123072813 402108903 /nfs/dbraw/zinc/10/89/03/402108903.db2.gz OCVJIKUCCQTMCR-RHSMWYFYSA-N 2 1 314.433 2.301 10 30 DEEEMP C[C@@H]1C[C@H]([NH+](C)CCC(=O)Nc2ccc(C#N)cc2)CC[N@H+]1C ZINC000123072813 402108906 /nfs/dbraw/zinc/10/89/06/402108906.db2.gz OCVJIKUCCQTMCR-RHSMWYFYSA-N 2 1 314.433 2.301 10 30 DEEEMP C[C@@H]1C[C@H]([N@H+](C)CCC(=O)Nc2ccc(C#N)cc2)CC[NH+]1C ZINC000123072813 402108908 /nfs/dbraw/zinc/10/89/08/402108908.db2.gz OCVJIKUCCQTMCR-RHSMWYFYSA-N 2 1 314.433 2.301 10 30 DEEEMP C[C@@H]1C[C@H]([N@@H+](C)CCC(=O)Nc2ccc(C#N)cc2)CC[NH+]1C ZINC000123072813 402108911 /nfs/dbraw/zinc/10/89/11/402108911.db2.gz OCVJIKUCCQTMCR-RHSMWYFYSA-N 2 1 314.433 2.301 10 30 DEEEMP C=CCN(CC=C)C(=O)[C@H](C)[N@H+]1CCC[C@@H]1Cn1ccnc1C ZINC000178322251 402484697 /nfs/dbraw/zinc/48/46/97/402484697.db2.gz MEVBYFREHVARIH-DOTOQJQBSA-N 2 1 316.449 2.245 10 30 DEEEMP C=CCN(CC=C)C(=O)[C@H](C)[N@H+]1CCC[C@@H]1Cn1cc[nH+]c1C ZINC000178322251 402484701 /nfs/dbraw/zinc/48/47/01/402484701.db2.gz MEVBYFREHVARIH-DOTOQJQBSA-N 2 1 316.449 2.245 10 30 DEEEMP C=CC[NH+]1CCC(NC(=O)N(C)[C@@H]2CC[N@H+](CC)C[C@H]2C)CC1 ZINC000178711743 402528880 /nfs/dbraw/zinc/52/88/80/402528880.db2.gz XCMPVUIYQVZAET-NVXWUHKLSA-N 2 1 322.497 2.009 10 30 DEEEMP C=CC[NH+]1CCC(NC(=O)N(C)[C@H]2CC[N@H+](CC)C[C@H]2C)CC1 ZINC000178711724 402529065 /nfs/dbraw/zinc/52/90/65/402529065.db2.gz XCMPVUIYQVZAET-WBVHZDCISA-N 2 1 322.497 2.009 10 30 DEEEMP CN(CC(=O)NCC1CC1)C[C@@H]1CC[N@@H+](C)[C@H]1c1cccnc1 ZINC000328634999 404120657 /nfs/dbraw/zinc/12/06/57/404120657.db2.gz NAOVAYCNFKBYKF-WMZOPIPTSA-N 2 1 316.449 2.373 10 30 DEEEMP C=C[C@@H]1OCC[C@H]1C[NH2+][C@@H]1CC[N@H+](CCCOCC)C[C@@H]1C ZINC000424297977 405061804 /nfs/dbraw/zinc/06/18/04/405061804.db2.gz RRHQFNXASRJANB-FJIDUMEYSA-N 2 1 310.482 2.304 10 30 DEEEMP Cc1nc(C[NH+]2CCC(C[NH+]=C(N(C)C)N(C)C)CC2)cs1 ZINC000262518405 225275355 /nfs/dbraw/zinc/27/53/55/225275355.db2.gz HLKSJYPTYWTPEE-UHFFFAOYSA-N 2 1 323.510 2.143 10 30 DEEEMP C=CCCCNC(=O)N(CC[NH+](C)C)C[C@@H]1CCC[N@@H+]1CC ZINC000448386912 527216434 /nfs/dbraw/zinc/21/64/34/527216434.db2.gz NGQGKSHFBHOXMX-INIZCTEOSA-N 2 1 310.486 2.010 10 30 DEEEMP COCC[N@H+]1CCC[C@@H]1CNC(=[NH2+])Nc1ccc2c(c1)CCC2 ZINC000104192571 684059149 /nfs/dbraw/zinc/05/91/49/684059149.db2.gz UUTAYXVKMSXQEL-QGZVFWFLSA-N 2 1 316.449 2.013 10 30 DEEEMP C[N@H+]1CCCC[C@@H]1CN1CC[NH+](CC(C)(C)CCC#N)CC1 ZINC000093148425 193208277 /nfs/dbraw/zinc/20/82/77/193208277.db2.gz RVRCSVAJDXVRNM-QGZVFWFLSA-N 2 1 306.498 2.418 10 30 DEEEMP CC(C)[N@@H+]1CCC[C@H](C[NH2+]Cc2cnc3ccc(C#N)cn23)C1 ZINC000123637739 402138872 /nfs/dbraw/zinc/13/88/72/402138872.db2.gz DZARGPPRMFKBES-MRXNPFEDSA-N 2 1 311.433 2.416 10 30 DEEEMP CC(C)[N@H+]1CCC[C@H](C[NH2+]Cc2cnc3ccc(C#N)cn23)C1 ZINC000123637739 402138875 /nfs/dbraw/zinc/13/88/75/402138875.db2.gz DZARGPPRMFKBES-MRXNPFEDSA-N 2 1 311.433 2.416 10 30 DEEEMP CC#CC[C@H](CO)[NH2+][C@@H]1C[C@H]2C[C@@H](C1)[N@@H+](Cc1ccccc1)C2 ZINC000716626553 792980545 /nfs/dbraw/zinc/98/05/45/792980545.db2.gz OQCHKACSFYWFFP-NMLBUPMWSA-N 2 1 312.457 2.403 10 30 DEEEMP CCc1cnc(CNC(N[C@@H]2C[N@H+](C(C)C)C[C@H]2C)=[NH+]C)s1 ZINC000262004623 529646477 /nfs/dbraw/zinc/64/64/77/529646477.db2.gz VHWQZFYWGVEBQX-TZMCWYRMSA-N 2 1 323.510 2.099 10 30 DEEEMP C[NH+]1CCC(CNc2cccc(C#N)n2)([NH+]2CCCCC2)CC1 ZINC000301861465 530049537 /nfs/dbraw/zinc/04/95/37/530049537.db2.gz TZXMTTKOCDXPLI-UHFFFAOYSA-N 2 1 313.449 2.315 10 30 DEEEMP C[C@@H]([NH2+]CCCN1CCC[N@@H+](C)CC1)c1ccc(C#N)cc1F ZINC000358592136 147162124 /nfs/dbraw/zinc/16/21/24/147162124.db2.gz PODXZDWUXRCJEJ-OAHLLOKOSA-N 2 1 318.440 2.376 10 30 DEEEMP C[NH+]1CCN([C@H]2CCCC[N@H+](Cc3ccc(C#N)cc3)C2)CC1 ZINC000174895254 402761293 /nfs/dbraw/zinc/76/12/93/402761293.db2.gz PATVDLGDOOPYFY-IBGZPJMESA-N 2 1 312.461 2.160 10 30 DEEEMP C[NH+]1CCN([C@H]2CCCC[N@@H+](Cc3ccc(C#N)cc3)C2)CC1 ZINC000174895254 402761296 /nfs/dbraw/zinc/76/12/96/402761296.db2.gz PATVDLGDOOPYFY-IBGZPJMESA-N 2 1 312.461 2.160 10 30 DEEEMP C[N@@H+](CCNC(=[NH2+])NCCc1ccccc1)C1CCCCC1 ZINC000303904207 685240085 /nfs/dbraw/zinc/24/00/85/685240085.db2.gz UVEKXUIVOXPRRT-UHFFFAOYSA-N 2 1 302.466 2.398 10 30 DEEEMP COc1ccc(C#CC[NH3+])cc1C[N@H+](C)CCC(F)(F)F ZINC000088433447 185249780 /nfs/dbraw/zinc/24/97/80/185249780.db2.gz ZRIOVBGNTZBCKY-UHFFFAOYSA-N 2 1 300.324 2.390 10 30 DEEEMP COc1ccc(C#CC[NH3+])cc1C[N@@H+](C)CCC(F)(F)F ZINC000088433447 185249781 /nfs/dbraw/zinc/24/97/81/185249781.db2.gz ZRIOVBGNTZBCKY-UHFFFAOYSA-N 2 1 300.324 2.390 10 30 DEEEMP C[C@H](CNC(=O)[C@H]([NH3+])CCCCC#N)[N@@H+](C)Cc1ccccc1 ZINC000594437119 358270197 /nfs/dbraw/zinc/27/01/97/358270197.db2.gz IFUFOEBZCXGJFE-NVXWUHKLSA-N 2 1 316.449 2.034 10 30 DEEEMP C[C@@H](C[N@@H+](C)Cc1ccccc1)NC(=O)[C@@H]([NH3+])CCCCC#N ZINC000594447523 358274321 /nfs/dbraw/zinc/27/43/21/358274321.db2.gz YCBLUCBBRNGHBU-RDJZCZTQSA-N 2 1 316.449 2.034 10 30 DEEEMP C[N@H+](Cc1sccc1C#CCCO)CC1CC[NH+](C)CC1 ZINC000063121469 184271590 /nfs/dbraw/zinc/27/15/90/184271590.db2.gz OAMXVECNSNQXMP-UHFFFAOYSA-N 2 1 306.475 2.256 10 30 DEEEMP COc1ccc(C#CC[NH3+])cc1C[N@H+]1CCSC(C)(C)C1 ZINC000159052585 197322986 /nfs/dbraw/zinc/32/29/86/197322986.db2.gz VKSSDDRJJAPYCA-UHFFFAOYSA-N 2 1 304.459 2.333 10 30 DEEEMP CC[C@H]1C[N@@H+](Cc2cc(OC)ccc2C#CC[NH3+])CCS1 ZINC000158019397 197235760 /nfs/dbraw/zinc/23/57/60/197235760.db2.gz YHTMDHRWEWQGGK-KRWDZBQOSA-N 2 1 304.459 2.333 10 30 DEEEMP Cn1ccnc1C[C@H]1CCC[N@@H+](C[C@@H](O)c2ccc(C#N)cc2)C1 ZINC000252744128 145201101 /nfs/dbraw/zinc/20/11/01/145201101.db2.gz VUTPIEIBMRLCAO-SJLPKXTDSA-N 2 1 324.428 2.280 10 30 DEEEMP C=CC[NH+]1CCC(NC(=O)N(C)[C@@H]2CC[N@H+](CC)C[C@@H]2C)CC1 ZINC000246549564 341353516 /nfs/dbraw/zinc/35/35/16/341353516.db2.gz XCMPVUIYQVZAET-DOTOQJQBSA-N 2 1 322.497 2.009 10 30 DEEEMP C[NH+]=C(NCC1CCSCC1)N[C@@H]1C[N@H+](C(C)C)C[C@H]1C ZINC000261656793 526353303 /nfs/dbraw/zinc/35/33/03/526353303.db2.gz AEKJVFDKQMLQIE-UKRRQHHQSA-N 2 1 312.527 2.023 10 30 DEEEMP C[NH+]=C(NC[C@]1([NH+](C)C)CCSC1)N1C[C@@H]2CCCC[C@@H]2C1 ZINC000261868738 526379504 /nfs/dbraw/zinc/37/95/04/526379504.db2.gz ZLBUUHNVUNOTAM-HLLBOEOZSA-N 2 1 324.538 2.121 10 30 DEEEMP C[NH+]=C(NCc1ccc(C)s1)N[C@@H]1C[N@H+](C(C)C)C[C@H]1C ZINC000261662430 526382313 /nfs/dbraw/zinc/38/23/13/526382313.db2.gz AVUVUPNYPYHIBM-IUODEOHRSA-N 2 1 308.495 2.450 10 30 DEEEMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])NC[C@H](C)c1ccc(F)cc1F ZINC000304747331 685259139 /nfs/dbraw/zinc/25/91/39/685259139.db2.gz GGUJEHDMGHMGJU-GXTWGEPZSA-N 2 1 324.419 2.457 10 30 DEEEMP C#CCN(CC(O)C[N@@H+](CC#C)C1CCCC1)C1CCCC1 ZINC000194635498 685072942 /nfs/dbraw/zinc/07/29/42/685072942.db2.gz XYBXGQQHBHUNJA-UHFFFAOYSA-N 2 1 302.462 2.103 10 30 DEEEMP C#CC[NH+](CC(O)C[N@H+](CC#C)C1CCCC1)C1CCCC1 ZINC000194635498 685072949 /nfs/dbraw/zinc/07/29/49/685072949.db2.gz XYBXGQQHBHUNJA-UHFFFAOYSA-N 2 1 302.462 2.103 10 30 DEEEMP C#CC[NH+](CC(O)C[N@@H+](CC#C)C1CCCC1)C1CCCC1 ZINC000194635498 685072956 /nfs/dbraw/zinc/07/29/56/685072956.db2.gz XYBXGQQHBHUNJA-UHFFFAOYSA-N 2 1 302.462 2.103 10 30 DEEEMP C[NH+](C)[C@@H](CNC(=[NH2+])NC1CCCCC1)Cc1ccccc1 ZINC000303779375 685234078 /nfs/dbraw/zinc/23/40/78/685234078.db2.gz KLSQLWWIYMSFFB-QGZVFWFLSA-N 2 1 302.466 2.396 10 30 DEEEMP C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)CC#Cc2ccc(F)cc2)CC1 ZINC000159934933 197374899 /nfs/dbraw/zinc/37/48/99/197374899.db2.gz NRHRBLNHOAFGBG-MRXNPFEDSA-N 2 1 318.436 2.202 10 30 DEEEMP CC[C@@H]1C[N@@H+](CCOc2cccc(C#CC[NH3+])c2)CCS1 ZINC000158020483 197236222 /nfs/dbraw/zinc/23/62/22/197236222.db2.gz ILWMAWIXQIRWPX-QGZVFWFLSA-N 2 1 304.459 2.203 10 30 DEEEMP C[C@@H]([NH2+]CCCCN1CC[NH+](C)CC1)c1ccc(C#N)cc1F ZINC000543761981 285317235 /nfs/dbraw/zinc/31/72/35/285317235.db2.gz BUPROVWOYCCKPJ-OAHLLOKOSA-N 2 1 318.440 2.376 10 30 DEEEMP C=CC[NH+](CC=C)[C@@H](CNC(=O)C[N@H+]1CC[C@H](C)C1)C(C)C ZINC000573384307 406773358 /nfs/dbraw/zinc/77/33/58/406773358.db2.gz VRSZBRPJMQPPIA-IRXDYDNUSA-N 2 1 307.482 2.143 10 30 DEEEMP C[NH+]=C(NCc1cc(F)ccc1SC)NC[C@@H]1CCC[N@H+]1C ZINC000262423916 526380567 /nfs/dbraw/zinc/38/05/67/526380567.db2.gz BYELLIBZZZMQKZ-AWEZNQCLSA-N 2 1 324.469 2.307 10 30 DEEEMP C=C(C)CN(CC)C(=O)[C@H](C)[N@@H+]1CCC[C@H]1Cn1cc[nH+]c1C ZINC000247042854 526540982 /nfs/dbraw/zinc/54/09/82/526540982.db2.gz NCEYIJXDDNCKFX-RDJZCZTQSA-N 2 1 318.465 2.469 10 30 DEEEMP C=C(C)CN(CC)C(=O)[C@H](C)[N@H+]1CCC[C@H]1Cn1cc[nH+]c1C ZINC000247042854 526540988 /nfs/dbraw/zinc/54/09/88/526540988.db2.gz NCEYIJXDDNCKFX-RDJZCZTQSA-N 2 1 318.465 2.469 10 30 DEEEMP C[C@H](C#N)OCC[N@@H+]1C[C@@H]2C[NH+](Cc3ccccc3)C[C@]2(C)C1 ZINC000702275986 1086420443 /nfs/dbraw/zinc/42/04/43/1086420443.db2.gz JTYVYHRQVFPYHD-QRQLOZEOSA-N 2 1 313.445 2.369 10 30 DEEEMP C[C@H](C#N)OCC[N@H+]1C[C@@H]2C[NH+](Cc3ccccc3)C[C@]2(C)C1 ZINC000702275986 1086420451 /nfs/dbraw/zinc/42/04/51/1086420451.db2.gz JTYVYHRQVFPYHD-QRQLOZEOSA-N 2 1 313.445 2.369 10 30 DEEEMP C[C@H](C#N)OCC[NH+]1C[C@@H]2C[N@H+](Cc3ccccc3)C[C@]2(C)C1 ZINC000702275986 1086420455 /nfs/dbraw/zinc/42/04/55/1086420455.db2.gz JTYVYHRQVFPYHD-QRQLOZEOSA-N 2 1 313.445 2.369 10 30 DEEEMP C[C@H](C#N)OCC[NH+]1C[C@@H]2C[N@@H+](Cc3ccccc3)C[C@]2(C)C1 ZINC000702275986 1086420457 /nfs/dbraw/zinc/42/04/57/1086420457.db2.gz JTYVYHRQVFPYHD-QRQLOZEOSA-N 2 1 313.445 2.369 10 30 DEEEMP C[C@H]([NH2+]CCN1CC[N@@H+](C)C(C)(C)C1)c1ccc(C#N)cc1F ZINC000442871813 238088638 /nfs/dbraw/zinc/08/86/38/238088638.db2.gz GYLZHLSVCUVWPC-AWEZNQCLSA-N 2 1 318.440 2.374 10 30 DEEEMP C=CC[NH+](CC=C)[C@@H](CNC(=O)C[C@@H]1CC[N@@H+](C)C1)C(C)C ZINC000635558678 406589199 /nfs/dbraw/zinc/58/91/99/406589199.db2.gz CNAMUNOHIXUPDU-IRXDYDNUSA-N 2 1 307.482 2.143 10 30 DEEEMP C[NH+]=C(NCC1CCSCC1)N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C ZINC000261656791 526352703 /nfs/dbraw/zinc/35/27/03/526352703.db2.gz AEKJVFDKQMLQIE-DZGCQCFKSA-N 2 1 312.527 2.023 10 30 DEEEMP C[NH+]=C(NC[C@H]1CCC[N@H+]1C)N(C)Cc1cccc(Cl)c1 ZINC000114087135 651894456 /nfs/dbraw/zinc/89/44/56/651894456.db2.gz DGMZKBAONKEVNG-OAHLLOKOSA-N 2 1 308.857 2.441 10 30 DEEEMP C[C@H](CNC(=O)[C@@H]([NH3+])CCCCC#N)[N@@H+](C)Cc1ccccc1 ZINC000594437121 358270350 /nfs/dbraw/zinc/27/03/50/358270350.db2.gz IFUFOEBZCXGJFE-WBVHZDCISA-N 2 1 316.449 2.034 10 30 DEEEMP C[C@H](C[N@@H+](C)Cc1ccccc1)NC(=O)[C@@H]([NH3+])CCCCC#N ZINC000594447524 358274025 /nfs/dbraw/zinc/27/40/25/358274025.db2.gz YCBLUCBBRNGHBU-WBVHZDCISA-N 2 1 316.449 2.034 10 30 DEEEMP C=C(C)C[NH+]1CCC([NH2+]C[C@@H](O)COc2ccc(C)cc2)CC1 ZINC000573437463 406773442 /nfs/dbraw/zinc/77/34/42/406773442.db2.gz BQHRUJHZWABSOI-GOSISDBHSA-N 2 1 318.461 2.365 10 30 DEEEMP C=C(C)C[NH+]1CCC(NC(=O)N[C@@H]2C[N@@H+](C(C)C)C[C@H]2C)CC1 ZINC000247391993 526594590 /nfs/dbraw/zinc/59/45/90/526594590.db2.gz QMUAHUKQKPLNRX-NVXWUHKLSA-N 2 1 322.497 2.055 10 30 DEEEMP C=CCN(CC=C)C(=O)[C@@H](C)[N@@H+]1CCC[C@@H]1Cn1cc[nH+]c1C ZINC000247027918 527626498 /nfs/dbraw/zinc/62/64/98/527626498.db2.gz MEVBYFREHVARIH-NVXWUHKLSA-N 2 1 316.449 2.245 10 30 DEEEMP C=CCN(CC=C)C(=O)[C@@H](C)[N@H+]1CCC[C@@H]1Cn1cc[nH+]c1C ZINC000247027918 527626502 /nfs/dbraw/zinc/62/65/02/527626502.db2.gz MEVBYFREHVARIH-NVXWUHKLSA-N 2 1 316.449 2.245 10 30 DEEEMP CC[NH+]=C(NCc1ccc(C)nc1)N[C@@H]1C[N@H+](C(C)C)C[C@H]1C ZINC000262012674 528816848 /nfs/dbraw/zinc/81/68/48/528816848.db2.gz XAAYOCYJVYHIGF-RHSMWYFYSA-N 2 1 317.481 2.174 10 30 DEEEMP CC[NH+]=C(NCc1ccoc1)N[C@@H]1CC[N@H+](C2CCCC2)C1 ZINC000263126728 528818778 /nfs/dbraw/zinc/81/87/78/528818778.db2.gz FUEQNNKEUIVUDE-OAHLLOKOSA-N 2 1 304.438 2.352 10 30 DEEEMP CC[N@H+]1CCC[C@H]1CNC(=[NH2+])NCc1ccc(SC)cc1 ZINC000303903649 685239815 /nfs/dbraw/zinc/23/98/15/685239815.db2.gz YMMRFCOEIWVRKN-AWEZNQCLSA-N 2 1 306.479 2.297 10 30 DEEEMP COCC[N@H+]1CCC[C@H]1CNC(=[NH2+])Nc1cc(C)cc(C)c1 ZINC000303990677 685242956 /nfs/dbraw/zinc/24/29/56/685242956.db2.gz YYECVZJTTOELCG-INIZCTEOSA-N 2 1 304.438 2.141 10 30 DEEEMP C[C@@H]1C[N@H+]2CCCC[C@@H]2CN1Cc1ccc(C#CC[NH3+])s1 ZINC000094440986 193370441 /nfs/dbraw/zinc/37/04/41/193370441.db2.gz YXLHONSWMXJDNB-HUUCEWRRSA-N 2 1 303.475 2.117 10 30 DEEEMP C[C@@H]1CN2CCCC[C@@H]2C[N@@H+]1Cc1ccc(C#CC[NH3+])s1 ZINC000094440986 193370443 /nfs/dbraw/zinc/37/04/43/193370443.db2.gz YXLHONSWMXJDNB-HUUCEWRRSA-N 2 1 303.475 2.117 10 30 DEEEMP C[C@@H]1CN2CCCC[C@@H]2C[N@H+]1Cc1ccc(C#CC[NH3+])s1 ZINC000094440986 193370444 /nfs/dbraw/zinc/37/04/44/193370444.db2.gz YXLHONSWMXJDNB-HUUCEWRRSA-N 2 1 303.475 2.117 10 30 DEEEMP C[C@H]1C[C@H]([NH+](C)CCC(=O)Nc2ccc(C#N)cc2)CC[N@@H+]1C ZINC000123072984 402108683 /nfs/dbraw/zinc/10/86/83/402108683.db2.gz OCVJIKUCCQTMCR-WMLDXEAASA-N 2 1 314.433 2.301 10 30 DEEEMP C[C@H]1C[C@H]([NH+](C)CCC(=O)Nc2ccc(C#N)cc2)CC[N@H+]1C ZINC000123072984 402108684 /nfs/dbraw/zinc/10/86/84/402108684.db2.gz OCVJIKUCCQTMCR-WMLDXEAASA-N 2 1 314.433 2.301 10 30 DEEEMP C[C@H]1C[C@H]([N@H+](C)CCC(=O)Nc2ccc(C#N)cc2)CC[NH+]1C ZINC000123072984 402108688 /nfs/dbraw/zinc/10/86/88/402108688.db2.gz OCVJIKUCCQTMCR-WMLDXEAASA-N 2 1 314.433 2.301 10 30 DEEEMP C[C@H]1C[C@H]([N@@H+](C)CCC(=O)Nc2ccc(C#N)cc2)CC[NH+]1C ZINC000123072984 402108690 /nfs/dbraw/zinc/10/86/90/402108690.db2.gz OCVJIKUCCQTMCR-WMLDXEAASA-N 2 1 314.433 2.301 10 30 DEEEMP C=C(C)C[C@H](C)C(=O)N(CC[NH+](C)C)C[C@H]1CCC[N@@H+]1CC ZINC000362298470 403941332 /nfs/dbraw/zinc/94/13/32/403941332.db2.gz BBDZQASMGARBGN-DLBZAZTESA-N 2 1 309.498 2.463 10 30 DEEEMP CC[N@H+]1CCC[C@H](NC(=O)NC[C@H]2CCCn3cc(C)nc32)C1 ZINC000328640338 404121947 /nfs/dbraw/zinc/12/19/47/404121947.db2.gz CMHLWKMNSRGVFD-CABCVRRESA-N 2 1 319.453 2.057 10 30 DEEEMP C=CC[NH+](CC=C)[C@@H](CNC(=O)C[C@H]1CC[N@@H+](C)C1)C(C)C ZINC000635558679 406589616 /nfs/dbraw/zinc/58/96/16/406589616.db2.gz CNAMUNOHIXUPDU-SJORKVTESA-N 2 1 307.482 2.143 10 30 DEEEMP C=CCCCCC[NH+]1CCN(C[C@H]2C[N@@H+](C(C)C)CCO2)CC1 ZINC000193336603 527134198 /nfs/dbraw/zinc/13/41/98/527134198.db2.gz JTUVXZHGMUNMJR-IBGZPJMESA-N 2 1 323.525 2.460 10 30 DEEEMP CC[N@H+]1CCC[C@H]1CNC(=[NH2+])N[C@@H]1COc2cccc(Cl)c21 ZINC000262283085 529101179 /nfs/dbraw/zinc/10/11/79/529101179.db2.gz LNUJSTAWTKDESP-WCQYABFASA-N 2 1 322.840 2.162 10 30 DEEEMP C[NH+]=C(N[C@@H]1C[C@H]1C)N[C@@H]1C[C@H](C)[N@@H+](Cc2ccccc2)C1 ZINC000262005287 636994015 /nfs/dbraw/zinc/99/40/15/636994015.db2.gz VLXWAEHXPUTXNL-YALNPMBYSA-N 2 1 300.450 2.223 10 30 DEEEMP CC1CC[NH+](CCC[NH2+]Cc2cnc3ccc(C#N)cn23)CC1 ZINC000123190185 402114800 /nfs/dbraw/zinc/11/48/00/402114800.db2.gz POGUJMWYTMRBBV-UHFFFAOYSA-N 2 1 311.433 2.418 10 30 DEEEMP C=CCN(CC=C)C(=O)[C@H](C)[N@H+]1CCC[C@H]1Cn1ccnc1C ZINC000178322232 402484794 /nfs/dbraw/zinc/48/47/94/402484794.db2.gz MEVBYFREHVARIH-RDJZCZTQSA-N 2 1 316.449 2.245 10 30 DEEEMP C=CCN(CC=C)C(=O)[C@H](C)[N@H+]1CCC[C@H]1Cn1cc[nH+]c1C ZINC000178322232 402484797 /nfs/dbraw/zinc/48/47/97/402484797.db2.gz MEVBYFREHVARIH-RDJZCZTQSA-N 2 1 316.449 2.245 10 30 DEEEMP C=CC[NH+]1CCC(NC(=O)N(C)[C@H]2CC[N@H+](CC)C[C@@H]2C)CC1 ZINC000246549579 402535984 /nfs/dbraw/zinc/53/59/84/402535984.db2.gz XCMPVUIYQVZAET-RDJZCZTQSA-N 2 1 322.497 2.009 10 30 DEEEMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2ccc(C#N)c(F)c2)CC1 ZINC000192003465 402704051 /nfs/dbraw/zinc/70/40/51/402704051.db2.gz VASGOPUCKLORRF-AWEZNQCLSA-N 2 1 319.424 2.222 10 30 DEEEMP CC[N@H+]1CCC[C@H](NC(=O)NC[C@@H]2CCCn3cc(C)nc32)C1 ZINC000328640341 404122672 /nfs/dbraw/zinc/12/26/72/404122672.db2.gz CMHLWKMNSRGVFD-GJZGRUSLSA-N 2 1 319.453 2.057 10 30 DEEEMP CC[N@H+]1CCC[C@H]1CNC(=[NH2+])NCc1ccc(C2CC2)cc1 ZINC000191161016 684422192 /nfs/dbraw/zinc/42/21/92/684422192.db2.gz HYIKSRJOOMNRRN-KRWDZBQOSA-N 2 1 300.450 2.453 10 30 DEEEMP C[N@@H+](Cc1cccnc1)C[C@@H]1CC[NH+](CCCSCC#N)C1 ZINC000195271762 530006133 /nfs/dbraw/zinc/00/61/33/530006133.db2.gz VSQVOUSDFFANFR-KRWDZBQOSA-N 2 1 318.490 2.482 10 30 DEEEMP C[N@H+](Cc1cccnc1)C[C@@H]1CC[NH+](CCCSCC#N)C1 ZINC000195271762 530006134 /nfs/dbraw/zinc/00/61/34/530006134.db2.gz VSQVOUSDFFANFR-KRWDZBQOSA-N 2 1 318.490 2.482 10 30 DEEEMP C[NH+](Cc1cccnc1)C[C@@H]1CC[N@H+](CCCSCC#N)C1 ZINC000195271762 530006136 /nfs/dbraw/zinc/00/61/36/530006136.db2.gz VSQVOUSDFFANFR-KRWDZBQOSA-N 2 1 318.490 2.482 10 30 DEEEMP C[NH+](Cc1cccnc1)C[C@@H]1CC[N@@H+](CCCSCC#N)C1 ZINC000195271762 530006137 /nfs/dbraw/zinc/00/61/37/530006137.db2.gz VSQVOUSDFFANFR-KRWDZBQOSA-N 2 1 318.490 2.482 10 30 DEEEMP Cc1[nH+]ccn1CCNC(=O)N1CCCC[C@@H]([NH+]2CCCC2)C1 ZINC000329147634 539915102 /nfs/dbraw/zinc/91/51/02/539915102.db2.gz AYENDIANXCJUAP-MRXNPFEDSA-N 2 1 319.453 2.056 10 30 DEEEMP C=C[C@@H]1OCC[C@H]1C[NH2+][C@@H]1CC[N@H+](CCCOCC)C[C@H]1C ZINC000424297981 405061352 /nfs/dbraw/zinc/06/13/52/405061352.db2.gz RRHQFNXASRJANB-XDNAFOTISA-N 2 1 310.482 2.304 10 30 DEEEMP C[NH+]=C(NC[C@]1([NH+](C)C)CCSC1)N[C@@H]1CCC[C@H](C)C1 ZINC000262767472 526379287 /nfs/dbraw/zinc/37/92/87/526379287.db2.gz HUFOIZQCVLSVBC-SQWLQELKSA-N 2 1 312.527 2.167 10 30 DEEEMP C[NH+]=C(NCc1cccs1)N[C@@H]1CC[N@H+](C2CCCC2)C1 ZINC000262844806 526386452 /nfs/dbraw/zinc/38/64/52/526386452.db2.gz YDRHKKQTLFKNMF-CYBMUJFWSA-N 2 1 306.479 2.430 10 30 DEEEMP C=C(C)C[NH+]1CCC(NC(=O)N[C@@H]2C[N@@H+](C(C)C)C[C@@H]2C)CC1 ZINC000247391983 526593155 /nfs/dbraw/zinc/59/31/55/526593155.db2.gz QMUAHUKQKPLNRX-DOTOQJQBSA-N 2 1 322.497 2.055 10 30 DEEEMP C=CCCCNC(=O)N(CC[NH+](C)C)C[C@H]1CCC[N@@H+]1CC ZINC000448386913 527215848 /nfs/dbraw/zinc/21/58/48/527215848.db2.gz NGQGKSHFBHOXMX-MRXNPFEDSA-N 2 1 310.486 2.010 10 30 DEEEMP Cc1[nH+]ccn1CCCCNC(=[NH2+])NCCc1cccs1 ZINC000304757426 685259921 /nfs/dbraw/zinc/25/99/21/685259921.db2.gz OVWJQFGQNWCTFV-UHFFFAOYSA-N 2 1 305.451 2.180 10 30 DEEEMP C[N@H+](CCOc1ccccc1C#N)C[C@@H]1CCc2[nH+]ccn2C1 ZINC000328621105 356461464 /nfs/dbraw/zinc/46/14/64/356461464.db2.gz AFZKINYMYQVVPY-HNNXBMFYSA-N 2 1 310.401 2.328 10 30 DEEEMP C[N@@H+](CCOc1ccccc1C#N)C[C@@H]1CCc2[nH+]ccn2C1 ZINC000328621105 356461470 /nfs/dbraw/zinc/46/14/70/356461470.db2.gz AFZKINYMYQVVPY-HNNXBMFYSA-N 2 1 310.401 2.328 10 30 DEEEMP CC1(C)C[N@@H+](CCOc2cccc(C#CC[NH3+])c2)CCS1 ZINC000159051336 197322808 /nfs/dbraw/zinc/32/28/08/197322808.db2.gz OLMHTPGAXOZTAF-UHFFFAOYSA-N 2 1 304.459 2.203 10 30 DEEEMP C[C@@H]1C[C@@H]([NH+](C)CCC(=O)Nc2ccc(C#N)cc2)CC[N@@H+]1C ZINC000123073175 402109037 /nfs/dbraw/zinc/10/90/37/402109037.db2.gz OCVJIKUCCQTMCR-PBHICJAKSA-N 2 1 314.433 2.301 10 30 DEEEMP C[C@@H]1C[C@@H]([NH+](C)CCC(=O)Nc2ccc(C#N)cc2)CC[N@H+]1C ZINC000123073175 402109038 /nfs/dbraw/zinc/10/90/38/402109038.db2.gz OCVJIKUCCQTMCR-PBHICJAKSA-N 2 1 314.433 2.301 10 30 DEEEMP C[C@@H]1C[C@@H]([N@H+](C)CCC(=O)Nc2ccc(C#N)cc2)CC[NH+]1C ZINC000123073175 402109042 /nfs/dbraw/zinc/10/90/42/402109042.db2.gz OCVJIKUCCQTMCR-PBHICJAKSA-N 2 1 314.433 2.301 10 30 DEEEMP C[C@@H]1C[C@@H]([N@@H+](C)CCC(=O)Nc2ccc(C#N)cc2)CC[NH+]1C ZINC000123073175 402109044 /nfs/dbraw/zinc/10/90/44/402109044.db2.gz OCVJIKUCCQTMCR-PBHICJAKSA-N 2 1 314.433 2.301 10 30 DEEEMP C[C@@H]1C[C@@H]([NH+](C)CCC(=O)Nc2ccccc2C#N)CC[N@@H+]1C ZINC000123201125 402115662 /nfs/dbraw/zinc/11/56/62/402115662.db2.gz GFVUQIHCNVRZDM-ZBFHGGJFSA-N 2 1 314.433 2.301 10 30 DEEEMP C[C@@H]1C[C@@H]([NH+](C)CCC(=O)Nc2ccccc2C#N)CC[N@H+]1C ZINC000123201125 402115665 /nfs/dbraw/zinc/11/56/65/402115665.db2.gz GFVUQIHCNVRZDM-ZBFHGGJFSA-N 2 1 314.433 2.301 10 30 DEEEMP C[C@@H]1C[C@@H]([N@H+](C)CCC(=O)Nc2ccccc2C#N)CC[NH+]1C ZINC000123201125 402115668 /nfs/dbraw/zinc/11/56/68/402115668.db2.gz GFVUQIHCNVRZDM-ZBFHGGJFSA-N 2 1 314.433 2.301 10 30 DEEEMP C[C@@H]1C[C@@H]([N@@H+](C)CCC(=O)Nc2ccccc2C#N)CC[NH+]1C ZINC000123201125 402115670 /nfs/dbraw/zinc/11/56/70/402115670.db2.gz GFVUQIHCNVRZDM-ZBFHGGJFSA-N 2 1 314.433 2.301 10 30 DEEEMP COc1cc(C#N)ccc1OCCN(C)[C@@H]1CC[N@H+](C)[C@@H](C)C1 ZINC000123791449 402146462 /nfs/dbraw/zinc/14/64/62/402146462.db2.gz PPCNCDRNTOGRFN-GOEBONIOSA-N 2 1 317.433 2.360 10 30 DEEEMP COc1cc(C#N)ccc1OCCN(C)[C@@H]1CC[N@@H+](C)[C@@H](C)C1 ZINC000123791449 402146465 /nfs/dbraw/zinc/14/64/65/402146465.db2.gz PPCNCDRNTOGRFN-GOEBONIOSA-N 2 1 317.433 2.360 10 30 DEEEMP COc1cc(C#N)ccc1OCC[N@H+](C)[C@@H]1CC[NH+](C)[C@@H](C)C1 ZINC000123791449 402146468 /nfs/dbraw/zinc/14/64/68/402146468.db2.gz PPCNCDRNTOGRFN-GOEBONIOSA-N 2 1 317.433 2.360 10 30 DEEEMP COc1cc(C#N)ccc1OCC[N@@H+](C)[C@@H]1CC[NH+](C)[C@@H](C)C1 ZINC000123791449 402146472 /nfs/dbraw/zinc/14/64/72/402146472.db2.gz PPCNCDRNTOGRFN-GOEBONIOSA-N 2 1 317.433 2.360 10 30 DEEEMP COc1cc(C#N)ccc1OCC[NH+](C)[C@@H]1CC[N@H+](C)[C@@H](C)C1 ZINC000123791449 402146475 /nfs/dbraw/zinc/14/64/75/402146475.db2.gz PPCNCDRNTOGRFN-GOEBONIOSA-N 2 1 317.433 2.360 10 30 DEEEMP COc1cc(C#N)ccc1OCC[NH+](C)[C@@H]1CC[N@@H+](C)[C@@H](C)C1 ZINC000123791449 402146478 /nfs/dbraw/zinc/14/64/78/402146478.db2.gz PPCNCDRNTOGRFN-GOEBONIOSA-N 2 1 317.433 2.360 10 30 DEEEMP C=CCOc1ccccc1C[NH2+][C@@H]1CCC[C@@H]1[C@H]1COCC[NH2+]1 ZINC000262037218 402721623 /nfs/dbraw/zinc/72/16/23/402721623.db2.gz YBYFJMZCTKTEJE-RCCFBDPRSA-N 2 1 316.445 2.498 10 30 DEEEMP CC[NH+]=C(NCc1scnc1C)N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C ZINC000158213424 625266258 /nfs/dbraw/zinc/26/62/58/625266258.db2.gz KTRDVYLPDCFBCR-GXTWGEPZSA-N 2 1 323.510 2.235 10 30 DEEEMP C=C(C)C[NH+]1CCC(NC(=O)N(C)[C@H]2CC[N@@H+](C)[C@H](C)C2)CC1 ZINC000174770318 356007596 /nfs/dbraw/zinc/00/75/96/356007596.db2.gz RYFMWPZVGBINQT-WBVHZDCISA-N 2 1 322.497 2.151 10 30 DEEEMP Cc1cc(NC[C@@H]2CC[N@H+](C)[C@H]2c2cccnc2)c(C#N)c(C)n1 ZINC000328615585 356460858 /nfs/dbraw/zinc/46/08/58/356460858.db2.gz AXOGAVPUKSUDSV-LPHOPBHVSA-N 2 1 321.428 2.492 10 30 DEEEMP C[N@H+]1CCCC[C@H]1CN1CC[NH+](CC(C)(C)CCC#N)CC1 ZINC000093148421 193208402 /nfs/dbraw/zinc/20/84/02/193208402.db2.gz RVRCSVAJDXVRNM-KRWDZBQOSA-N 2 1 306.498 2.418 10 30 DEEEMP C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)CC#Cc2ccccc2)CC1 ZINC000192003337 533663163 /nfs/dbraw/zinc/66/31/63/533663163.db2.gz PKWMNDKBORTXHL-QGZVFWFLSA-N 2 1 300.446 2.063 10 30 DEEEMP C[C@@H]1C[C@H]([NH+](C)CCC(=O)Nc2sccc2C#N)CC[N@@H+]1C ZINC000123070859 402109071 /nfs/dbraw/zinc/10/90/71/402109071.db2.gz FYPCRUCEUBDDAT-TZMCWYRMSA-N 2 1 320.462 2.363 10 30 DEEEMP C[C@@H]1C[C@H]([NH+](C)CCC(=O)Nc2sccc2C#N)CC[N@H+]1C ZINC000123070859 402109072 /nfs/dbraw/zinc/10/90/72/402109072.db2.gz FYPCRUCEUBDDAT-TZMCWYRMSA-N 2 1 320.462 2.363 10 30 DEEEMP C[C@@H]1C[C@H]([N@H+](C)CCC(=O)Nc2sccc2C#N)CC[NH+]1C ZINC000123070859 402109074 /nfs/dbraw/zinc/10/90/74/402109074.db2.gz FYPCRUCEUBDDAT-TZMCWYRMSA-N 2 1 320.462 2.363 10 30 DEEEMP C[C@@H]1C[C@H]([N@@H+](C)CCC(=O)Nc2sccc2C#N)CC[NH+]1C ZINC000123070859 402109077 /nfs/dbraw/zinc/10/90/77/402109077.db2.gz FYPCRUCEUBDDAT-TZMCWYRMSA-N 2 1 320.462 2.363 10 30 DEEEMP C=C(C)CN(CC)C(=O)[C@@H](C)[N@@H+]1CCC[C@@H]1Cn1cc[nH+]c1C ZINC000178284508 402479723 /nfs/dbraw/zinc/47/97/23/402479723.db2.gz NCEYIJXDDNCKFX-NVXWUHKLSA-N 2 1 318.465 2.469 10 30 DEEEMP C=C(C)CN(CC)C(=O)[C@@H](C)[N@H+]1CCC[C@@H]1Cn1cc[nH+]c1C ZINC000178284508 402479725 /nfs/dbraw/zinc/47/97/25/402479725.db2.gz NCEYIJXDDNCKFX-NVXWUHKLSA-N 2 1 318.465 2.469 10 30 DEEEMP C=C(C)CN(CC)C(=O)C[N@@H+]1CCC[C@@H]1Cn1cc[nH+]c1C ZINC000178333004 337162130 /nfs/dbraw/zinc/16/21/30/337162130.db2.gz KKMZKLFCNBFBCV-MRXNPFEDSA-N 2 1 304.438 2.081 10 30 DEEEMP C=C(C)CN(CC)C(=O)C[N@H+]1CCC[C@@H]1Cn1cc[nH+]c1C ZINC000178333004 337162131 /nfs/dbraw/zinc/16/21/31/337162131.db2.gz KKMZKLFCNBFBCV-MRXNPFEDSA-N 2 1 304.438 2.081 10 30 DEEEMP C=CCOc1ccc(C[NH2+]CCN2CC[N@H+](C)C(C)(C)C2)cc1 ZINC000441363512 526885742 /nfs/dbraw/zinc/88/57/42/526885742.db2.gz ZVZALDYNXNPMKR-UHFFFAOYSA-N 2 1 317.477 2.367 10 30 DEEEMP CC[N@H+](CCC(=O)Nc1sccc1C#N)[C@H]1CCC[NH2+]C1 ZINC000110942975 194372009 /nfs/dbraw/zinc/37/20/09/194372009.db2.gz XOKNQGOVCZRBLQ-ZDUSSCGKSA-N 2 1 306.435 2.022 10 30 DEEEMP CC[N@@H+](CCC(=O)Nc1sccc1C#N)[C@H]1CCC[NH2+]C1 ZINC000110942975 194372010 /nfs/dbraw/zinc/37/20/10/194372010.db2.gz XOKNQGOVCZRBLQ-ZDUSSCGKSA-N 2 1 306.435 2.022 10 30 DEEEMP [NH3+]CC#Cc1ccsc1C[N@@H+]1CC[C@@H](N2CCCCC2)C1 ZINC000062982327 184264268 /nfs/dbraw/zinc/26/42/68/184264268.db2.gz RAVNHBHWTRMXTM-MRXNPFEDSA-N 2 1 303.475 2.119 10 30 DEEEMP [NH3+]CC#Cc1ccsc1C[N@H+]1CC[C@@H](N2CCCCC2)C1 ZINC000062982327 184264269 /nfs/dbraw/zinc/26/42/69/184264269.db2.gz RAVNHBHWTRMXTM-MRXNPFEDSA-N 2 1 303.475 2.119 10 30 DEEEMP C=C(C)C[NH+]1CCC(NC(=O)N[C@H]2C[N@@H+](C(C)C)C[C@@H]2C)CC1 ZINC000119949325 195068769 /nfs/dbraw/zinc/06/87/69/195068769.db2.gz QMUAHUKQKPLNRX-RDJZCZTQSA-N 2 1 322.497 2.055 10 30 DEEEMP C[NH+](C)CC1(C[NH2+]Cc2cnc3ccc(C#N)cn23)CCCC1 ZINC000185291934 402341525 /nfs/dbraw/zinc/34/15/25/402341525.db2.gz MINZVJXZAWRFJV-UHFFFAOYSA-N 2 1 311.433 2.418 10 30 DEEEMP C[NH+]=C(NCc1nccc2ccccc21)N[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000262736301 526389859 /nfs/dbraw/zinc/38/98/59/526389859.db2.gz CPSHUIDNPAVATA-OAHLLOKOSA-N 2 1 323.444 2.137 10 30 DEEEMP C[NH+]=C(NCc1nccc2ccccc21)N[C@@H]1CC[N@H+](C2CC2)C1 ZINC000262736301 526389865 /nfs/dbraw/zinc/38/98/65/526389865.db2.gz CPSHUIDNPAVATA-OAHLLOKOSA-N 2 1 323.444 2.137 10 30 DEEEMP C[C@@H]1C[N@H+](Cc2ccccc2)CCC1=NN1CC[NH+](C)CC1 ZINC000734363378 633363989 /nfs/dbraw/zinc/36/39/89/633363989.db2.gz ZGPFPILNZPMVOF-MRXNPFEDSA-N 2 1 300.450 2.132 10 30 DEEEMP C[C@@H]1C[N@@H+](Cc2ccccc2)CCC1=NN1CC[NH+](C)CC1 ZINC000734363378 633363994 /nfs/dbraw/zinc/36/39/94/633363994.db2.gz ZGPFPILNZPMVOF-MRXNPFEDSA-N 2 1 300.450 2.132 10 30 DEEEMP CC[NH+]1CCN(CCCCNC(=[NH2+])Nc2cccc(C)c2)CC1 ZINC000303884188 685237852 /nfs/dbraw/zinc/23/78/52/685237852.db2.gz IZHNPCXWZNFSKK-UHFFFAOYSA-N 2 1 317.481 2.139 10 30 DEEEMP C[NH+]1CCN([C@H]2CCCC[N@H+](CCCC(C)(C)C#N)C2)CC1 ZINC000158987863 197317041 /nfs/dbraw/zinc/31/70/41/197317041.db2.gz AAQBLOPMNBSAHE-KRWDZBQOSA-N 2 1 306.498 2.418 10 30 DEEEMP C[NH+]1CCN([C@H]2CCCC[N@@H+](CCCC(C)(C)C#N)C2)CC1 ZINC000158987863 197317043 /nfs/dbraw/zinc/31/70/43/197317043.db2.gz AAQBLOPMNBSAHE-KRWDZBQOSA-N 2 1 306.498 2.418 10 30 DEEEMP C[NH+]1CCN([C@@H]2CCCC[N@H+](Cc3ccc(C#N)cc3)C2)CC1 ZINC000174895235 402761543 /nfs/dbraw/zinc/76/15/43/402761543.db2.gz PATVDLGDOOPYFY-LJQANCHMSA-N 2 1 312.461 2.160 10 30 DEEEMP C[NH+]1CCN([C@@H]2CCCC[N@@H+](Cc3ccc(C#N)cc3)C2)CC1 ZINC000174895235 402761545 /nfs/dbraw/zinc/76/15/45/402761545.db2.gz PATVDLGDOOPYFY-LJQANCHMSA-N 2 1 312.461 2.160 10 30 DEEEMP Cc1cc(N2CCC[C@H]([NH2+]Cc3cc(C#N)n(C)c3)C2)nc(C)[nH+]1 ZINC000365163792 525071499 /nfs/dbraw/zinc/07/14/99/525071499.db2.gz QAGCHYZFXPYRAI-INIZCTEOSA-N 2 1 324.432 2.062 10 30 DEEEMP C[NH+]=C(NC1CCC1)NC1CCN(c2cccc(C)[nH+]2)CC1 ZINC000262784676 526343761 /nfs/dbraw/zinc/34/37/61/526343761.db2.gz LYEQTTDINGYFMH-UHFFFAOYSA-N 2 1 301.438 2.076 10 30 DEEEMP C[NH+]=C(NC[C@@H]1CC[N@H+](C2CC2)C1)N1C[C@@H]2CCCC[C@@H]2C1 ZINC000261650076 526371682 /nfs/dbraw/zinc/37/16/82/526371682.db2.gz FBBSXXMBZHINDN-HRCADAONSA-N 2 1 304.482 2.168 10 30 DEEEMP C[NH+]=C(NC[C@]1(C)CCC[N@H+]1Cc1ccccc1)NC1CC1 ZINC000153558024 625931839 /nfs/dbraw/zinc/93/18/39/625931839.db2.gz IBBZXZYTBLHELX-SFHVURJKSA-N 2 1 300.450 2.369 10 30 DEEEMP C[NH+]=C(NCc1nc(C)c(C)s1)N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C ZINC000158229114 646597617 /nfs/dbraw/zinc/59/76/17/646597617.db2.gz JXRDXEMCAZMAOS-SMDDNHRTSA-N 2 1 323.510 2.154 10 30 DEEEMP CC#CC[C@@H](CO)[NH2+][C@H]1C[C@H]2C[C@@H](C1)[N@@H+](Cc1ccccc1)C2 ZINC000716626549 792980808 /nfs/dbraw/zinc/98/08/08/792980808.db2.gz OQCHKACSFYWFFP-MUGJNUQGSA-N 2 1 312.457 2.403 10 30 DEEEMP COc1cc(C#N)ccc1C[N@H+](C)C[C@@H]1CCc2[nH+]ccn2C1 ZINC000614779694 362459112 /nfs/dbraw/zinc/45/91/12/362459112.db2.gz FNIIMWWOQAUNKN-HNNXBMFYSA-N 2 1 310.401 2.458 10 30 DEEEMP COc1cc(C#N)ccc1C[N@@H+](C)C[C@@H]1CCc2[nH+]ccn2C1 ZINC000614779694 362459117 /nfs/dbraw/zinc/45/91/17/362459117.db2.gz FNIIMWWOQAUNKN-HNNXBMFYSA-N 2 1 310.401 2.458 10 30 DEEEMP Cc1[nH+]ccn1CCNC(=O)N1CCCC[C@H]([NH+]2CCCC2)C1 ZINC000329147632 539915089 /nfs/dbraw/zinc/91/50/89/539915089.db2.gz AYENDIANXCJUAP-INIZCTEOSA-N 2 1 319.453 2.056 10 30 DEEEMP COc1ccc(C#N)cc1C[N@H+](C)C[C@@H]1CCc2[nH+]ccn2C1 ZINC000328630129 356463951 /nfs/dbraw/zinc/46/39/51/356463951.db2.gz JBBFTAVHNBJAOM-HNNXBMFYSA-N 2 1 310.401 2.458 10 30 DEEEMP COc1ccc(C#N)cc1C[N@@H+](C)C[C@@H]1CCc2[nH+]ccn2C1 ZINC000328630129 356463955 /nfs/dbraw/zinc/46/39/55/356463955.db2.gz JBBFTAVHNBJAOM-HNNXBMFYSA-N 2 1 310.401 2.458 10 30 DEEEMP C=CC[NH+](CC=C)[C@H](CNC(=O)N[C@@H]1CCC[N@@H+](C)C1)C(C)C ZINC000618555080 363526057 /nfs/dbraw/zinc/52/60/57/363526057.db2.gz HBYOGMKDFUJYRA-IAGOWNOFSA-N 2 1 322.497 2.078 10 30 DEEEMP C=CC[NH+](CC=C)[C@@H](CNC(=O)N[C@@H]1CCC[N@@H+](C)C1)C(C)C ZINC000618555082 363526301 /nfs/dbraw/zinc/52/63/01/363526301.db2.gz HBYOGMKDFUJYRA-SJORKVTESA-N 2 1 322.497 2.078 10 30 DEEEMP Cc1ccc(N2CCC([NH2+]Cc3cc(C#N)n(C)c3)CC2)[nH+]c1 ZINC000191183953 145054382 /nfs/dbraw/zinc/05/43/82/145054382.db2.gz WYUIILTTYAQXTB-UHFFFAOYSA-N 2 1 309.417 2.359 10 30 DEEEMP C=CC[NH+](CC=C)[C@H](CNC(=O)C[C@H]1CC[N@@H+](C)C1)C(C)C ZINC000635558677 406589642 /nfs/dbraw/zinc/58/96/42/406589642.db2.gz CNAMUNOHIXUPDU-IAGOWNOFSA-N 2 1 307.482 2.143 10 30 DEEEMP C#CC[N@@H+](C)CCC[NH2+][C@@H](C)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000400338800 340143927 /nfs/dbraw/zinc/14/39/27/340143927.db2.gz GDBVUDIOVIJVHU-JKSUJKDBSA-N 2 1 323.481 2.177 10 30 DEEEMP C#CC[N@H+](C)CCC[NH2+][C@@H](C)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000400338800 340143928 /nfs/dbraw/zinc/14/39/28/340143928.db2.gz GDBVUDIOVIJVHU-JKSUJKDBSA-N 2 1 323.481 2.177 10 30 DEEEMP C[NH+]=C(NCc1nccc2ccccc21)N[C@H]1CC[N@@H+](C2CC2)C1 ZINC000262736300 526390539 /nfs/dbraw/zinc/39/05/39/526390539.db2.gz CPSHUIDNPAVATA-HNNXBMFYSA-N 2 1 323.444 2.137 10 30 DEEEMP C[NH+]=C(NCc1nccc2ccccc21)N[C@H]1CC[N@H+](C2CC2)C1 ZINC000262736300 526390541 /nfs/dbraw/zinc/39/05/41/526390541.db2.gz CPSHUIDNPAVATA-HNNXBMFYSA-N 2 1 323.444 2.137 10 30 DEEEMP C[NH+]=C(NCc1sc(C)nc1C)N[C@@H]1C[N@H+](C(C)C)C[C@H]1C ZINC000262010655 526393410 /nfs/dbraw/zinc/39/34/10/526393410.db2.gz WOCGIDOCMATEPP-BXUZGUMPSA-N 2 1 323.510 2.154 10 30 DEEEMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])N[C@@H]1COc2cccc(Cl)c21 ZINC000262283082 529074494 /nfs/dbraw/zinc/07/44/94/529074494.db2.gz LNUJSTAWTKDESP-DGCLKSJQSA-N 2 1 322.840 2.162 10 30 DEEEMP CC[N@H+]1CCC[C@H]1CNC(=[NH2+])NC[C@H](C)c1ccc(F)cc1F ZINC000304747333 685259283 /nfs/dbraw/zinc/25/92/83/685259283.db2.gz GGUJEHDMGHMGJU-JSGCOSHPSA-N 2 1 324.419 2.457 10 30 DEEEMP C[C@@H](C#N)OCC[N@@H+]1C[C@@H]2C[NH+](Cc3ccccc3)C[C@]2(C)C1 ZINC000720788405 776918111 /nfs/dbraw/zinc/91/81/11/776918111.db2.gz JTYVYHRQVFPYHD-UHOSZYNNSA-N 2 1 313.445 2.369 10 30 DEEEMP C[C@@H](C#N)OCC[N@H+]1C[C@@H]2C[NH+](Cc3ccccc3)C[C@]2(C)C1 ZINC000720788405 776918124 /nfs/dbraw/zinc/91/81/24/776918124.db2.gz JTYVYHRQVFPYHD-UHOSZYNNSA-N 2 1 313.445 2.369 10 30 DEEEMP C[C@@H](C#N)OCC[NH+]1C[C@@H]2C[N@H+](Cc3ccccc3)C[C@]2(C)C1 ZINC000720788405 776918133 /nfs/dbraw/zinc/91/81/33/776918133.db2.gz JTYVYHRQVFPYHD-UHOSZYNNSA-N 2 1 313.445 2.369 10 30 DEEEMP C[C@@H](C#N)OCC[NH+]1C[C@@H]2C[N@@H+](Cc3ccccc3)C[C@]2(C)C1 ZINC000720788405 776918142 /nfs/dbraw/zinc/91/81/42/776918142.db2.gz JTYVYHRQVFPYHD-UHOSZYNNSA-N 2 1 313.445 2.369 10 30 DEEEMP C[N@@H+]1CCC[C@H]1CNC1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000181579845 199320870 /nfs/dbraw/zinc/32/08/70/199320870.db2.gz PGIVYTOWOHBOSO-IBGZPJMESA-N 2 1 312.461 2.206 10 30 DEEEMP C[N@H+]1CCC[C@H]1CNC1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000181579845 199320873 /nfs/dbraw/zinc/32/08/73/199320873.db2.gz PGIVYTOWOHBOSO-IBGZPJMESA-N 2 1 312.461 2.206 10 30 DEEEMP CC(C)[N@@H+]1CCC[C@@H](C[NH2+]Cc2cnc3ccc(C#N)cn23)C1 ZINC000123637970 355805667 /nfs/dbraw/zinc/80/56/67/355805667.db2.gz DZARGPPRMFKBES-INIZCTEOSA-N 2 1 311.433 2.416 10 30 DEEEMP CC(C)[N@H+]1CCC[C@@H](C[NH2+]Cc2cnc3ccc(C#N)cn23)C1 ZINC000123637970 355805670 /nfs/dbraw/zinc/80/56/70/355805670.db2.gz DZARGPPRMFKBES-INIZCTEOSA-N 2 1 311.433 2.416 10 30 DEEEMP C=CC[NH+](CC=C)[C@H](CNC(=O)C[C@@H]1CC[N@@H+](C)C1)C(C)C ZINC000635558676 406589537 /nfs/dbraw/zinc/58/95/37/406589537.db2.gz CNAMUNOHIXUPDU-DLBZAZTESA-N 2 1 307.482 2.143 10 30 DEEEMP C[NH+]=C(NCC1CCSCC1)NC1C[C@H]2CCC[C@@H](C1)[N@@H+]2C ZINC000086913850 637002782 /nfs/dbraw/zinc/00/27/82/637002782.db2.gz ZHMYOWTUFMWUSS-MQVJKMGUSA-N 2 1 324.538 2.310 10 30 DEEEMP C=CC[C@H]1CC[N@H+](CC(=O)NC[C@@H](c2ccccc2)[NH+](C)C)C1 ZINC000625704658 365876418 /nfs/dbraw/zinc/87/64/18/365876418.db2.gz ZMDHRUPINAEQEY-WMZOPIPTSA-N 2 1 315.461 2.304 10 30 DEEEMP C=CC[C@@H]1CC[N@H+](CC(=O)NC[C@@H](c2ccccc2)[NH+](C)C)C1 ZINC000625704655 365876550 /nfs/dbraw/zinc/87/65/50/365876550.db2.gz ZMDHRUPINAEQEY-AEFFLSMTSA-N 2 1 315.461 2.304 10 30 DEEEMP CC[N@@H+](CCC(=O)Nc1sccc1C#N)CC(C)(C)C[NH3+] ZINC000093891476 193324214 /nfs/dbraw/zinc/32/42/14/193324214.db2.gz GDSYCIPHIGSPAL-UHFFFAOYSA-N 2 1 308.451 2.255 10 30 DEEEMP Cc1cccc(N2CCC([NH2+]Cc3cc(C#N)n(C)c3)CC2)[nH+]1 ZINC000191103537 145053035 /nfs/dbraw/zinc/05/30/35/145053035.db2.gz MWADIHDOCPVNNW-UHFFFAOYSA-N 2 1 309.417 2.359 10 30 DEEEMP C[C@@H]1C[C@H](N(C)CC(=O)N(C)C2(C#N)CCCCC2)CC[N@H+]1C ZINC000123964853 402156428 /nfs/dbraw/zinc/15/64/28/402156428.db2.gz MQYVFPZJHKPTSB-HZPDHXFCSA-N 2 1 320.481 2.086 10 30 DEEEMP C[C@@H]1[C@H](C)SCC[N@H+]1CCOc1cccc(C#CC[NH3+])c1 ZINC000133759912 196334783 /nfs/dbraw/zinc/33/47/83/196334783.db2.gz OIDLSHRWMWRXCT-CABCVRRESA-N 2 1 304.459 2.201 10 30 DEEEMP COc1ccc(C#CC[NH3+])c(C[N@@H+]2C[C@@H](C)S[C@@H](C)C2)c1 ZINC000087794997 185232067 /nfs/dbraw/zinc/23/20/67/185232067.db2.gz JCYIBQYOFOHMQY-OKILXGFUSA-N 2 1 304.459 2.331 10 30 DEEEMP C[N@@H+](CCOc1cccc(C#CC[NH3+])c1)CCC(F)(F)F ZINC000088433433 185249831 /nfs/dbraw/zinc/24/98/31/185249831.db2.gz NTYAECVCISBAHU-UHFFFAOYSA-N 2 1 300.324 2.260 10 30 DEEEMP C[C@@H]1CCCC[N@H+]1CCNC(=[NH2+])N[C@@H]1CCOc2ccccc21 ZINC000083031542 355462520 /nfs/dbraw/zinc/46/25/20/355462520.db2.gz DOOVLXLIMSAZKR-GDBMZVCRSA-N 2 1 316.449 2.289 10 30 DEEEMP C=CCNC(=O)CN[C@H]1CC[N@@H+](Cc2ccccc2)C2(CC2)C1 ZINC000578866212 356884214 /nfs/dbraw/zinc/88/42/14/356884214.db2.gz LRIQZHFPTCSXEH-KRWDZBQOSA-N 2 1 313.445 2.075 10 30 DEEEMP CC[C@@H]1C[N@@H+](Cc2cc(C#CC[NH3+])ccc2OC)CCS1 ZINC000158022975 197236237 /nfs/dbraw/zinc/23/62/37/197236237.db2.gz RLXDYVLNAPJCEM-MRXNPFEDSA-N 2 1 304.459 2.333 10 30 DEEEMP C[N@H+]1CCC[C@H]2CN(Cc3cnc4ccc(C#N)cn34)CC[C@H]21 ZINC000245735122 402484308 /nfs/dbraw/zinc/48/43/08/402484308.db2.gz FOPOLLCFXDBKBA-DOTOQJQBSA-N 2 1 309.417 2.122 10 30 DEEEMP CC[N@H+]1CC[C@H](C[NH2+]C2CCN(c3ccc(C#N)cc3)CC2)C1 ZINC000367598414 405098951 /nfs/dbraw/zinc/09/89/51/405098951.db2.gz QVMXGNKTSSPPOF-QGZVFWFLSA-N 2 1 312.461 2.458 10 30 DEEEMP [NH2+]=C(NCC[N@@H+]1CCc2ccccc2C1)NC1CCCCC1 ZINC000303895009 685239071 /nfs/dbraw/zinc/23/90/71/685239071.db2.gz PHTSIQJMOYTKRA-UHFFFAOYSA-N 2 1 300.450 2.282 10 30 DEEEMP [NH2+]=C(NCC[N@H+]1CCc2ccccc2C1)NC1CCCCC1 ZINC000303895009 685239078 /nfs/dbraw/zinc/23/90/78/685239078.db2.gz PHTSIQJMOYTKRA-UHFFFAOYSA-N 2 1 300.450 2.282 10 30 DEEEMP CN1CCC[NH+]=C1NC[C@@]1(C)CCC[N@H+]1Cc1ccccc1 ZINC000263211799 530054170 /nfs/dbraw/zinc/05/41/70/530054170.db2.gz ZCQPPTDIMFZDQO-GOSISDBHSA-N 2 1 300.450 2.322 10 30 DEEEMP CC[C@H]1C[N@@H+](Cc2cc(C#CC[NH3+])ccc2OC)CCS1 ZINC000158023122 197236384 /nfs/dbraw/zinc/23/63/84/197236384.db2.gz RLXDYVLNAPJCEM-INIZCTEOSA-N 2 1 304.459 2.333 10 30 DEEEMP C=CC[NH+]1CCC(NC(=O)NC[C@H]2CCC[N@@H+]2CC(C)C)CC1 ZINC000179219115 402582104 /nfs/dbraw/zinc/58/21/04/402582104.db2.gz JJYHZMYWIHXBGI-QGZVFWFLSA-N 2 1 322.497 2.056 10 30 DEEEMP C=CC[NH+](CC=C)[C@H](CNC(=O)NC[C@@H]1CCC[N@H+]1C)C(C)C ZINC000195129141 402832895 /nfs/dbraw/zinc/83/28/95/402832895.db2.gz QOBUOGSECGHOQA-DLBZAZTESA-N 2 1 322.497 2.078 10 30 DEEEMP CC[NH+]=C(NCCn1cc[nH+]c1C)N1C[C@@H]2CCCC[C@@H]2C1 ZINC000261755138 528809825 /nfs/dbraw/zinc/80/98/25/528809825.db2.gz NTWZUJMUJKQEQJ-IYBDPMFKSA-N 2 1 303.454 2.279 10 30 DEEEMP COc1ccc(OC)c(NC(=[NH2+])NCC[N@H+]2CCCC[C@H]2C)c1 ZINC000104168177 624782748 /nfs/dbraw/zinc/78/27/48/624782748.db2.gz QBNJHUQAECRCJL-CYBMUJFWSA-N 2 1 320.437 2.305 10 30 DEEEMP C=CC[N@H+]1CCO[C@H]2C[NH+](Cc3cccc(C#N)c3)CC[C@H]2C1 ZINC000248005784 257112351 /nfs/dbraw/zinc/11/23/51/257112351.db2.gz PPTYRGKPTLCNSA-OALUTQOASA-N 2 1 311.429 2.267 10 30 DEEEMP C=CC[NH+]1CCO[C@H]2C[N@H+](Cc3cccc(C#N)c3)CC[C@H]2C1 ZINC000248005784 257112352 /nfs/dbraw/zinc/11/23/52/257112352.db2.gz PPTYRGKPTLCNSA-OALUTQOASA-N 2 1 311.429 2.267 10 30 DEEEMP C=CC[NH+]1CCO[C@H]2C[N@@H+](Cc3cccc(C#N)c3)CC[C@H]2C1 ZINC000248005784 257112354 /nfs/dbraw/zinc/11/23/54/257112354.db2.gz PPTYRGKPTLCNSA-OALUTQOASA-N 2 1 311.429 2.267 10 30 DEEEMP N#Cc1c(Cl)cccc1N1CC[C@H]([NH+]2CCC([NH3+])CC2)C1 ZINC000130842203 196115302 /nfs/dbraw/zinc/11/53/02/196115302.db2.gz YNODXDGYPVNIIK-ZDUSSCGKSA-N 2 1 304.825 2.213 10 30 DEEEMP COc1ccc(C#CC[NH3+])cc1C[N@H+]1CCS[C@@H](C)[C@@H]1C ZINC000133766622 196335799 /nfs/dbraw/zinc/33/57/99/196335799.db2.gz FHOKEKFEACNJOK-KBPBESRZSA-N 2 1 304.459 2.331 10 30 DEEEMP CC(C)[N@H+]1CCC[C@@H](CNC(=[NH2+])NCCc2cccs2)C1 ZINC000303896032 685239147 /nfs/dbraw/zinc/23/91/47/685239147.db2.gz UDMDECUQGGMSPR-AWEZNQCLSA-N 2 1 308.495 2.315 10 30 DEEEMP CC[NH+]=C(NCc1c(C)noc1C)N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C ZINC000158245021 624880669 /nfs/dbraw/zinc/88/06/69/624880669.db2.gz PXLPCHNXESJLNL-BLLLJJGKSA-N 2 1 321.469 2.075 10 30 DEEEMP COCC[N@H+]1CCC[C@@H]1CNC(=[NH2+])N[C@H](C)CCCC(C)C ZINC000104192541 684059357 /nfs/dbraw/zinc/05/93/57/684059357.db2.gz PBHFOKFCYYFWME-HZPDHXFCSA-N 2 1 312.502 2.216 10 30 DEEEMP C[C@H]1C[C@H]([NH+](C)CCC(=O)Nc2sccc2C#N)CC[N@@H+]1C ZINC000123071114 402109085 /nfs/dbraw/zinc/10/90/85/402109085.db2.gz FYPCRUCEUBDDAT-GXTWGEPZSA-N 2 1 320.462 2.363 10 30 DEEEMP C[C@H]1C[C@H]([NH+](C)CCC(=O)Nc2sccc2C#N)CC[N@H+]1C ZINC000123071114 402109086 /nfs/dbraw/zinc/10/90/86/402109086.db2.gz FYPCRUCEUBDDAT-GXTWGEPZSA-N 2 1 320.462 2.363 10 30 DEEEMP C[C@H]1C[C@H]([N@H+](C)CCC(=O)Nc2sccc2C#N)CC[NH+]1C ZINC000123071114 402109087 /nfs/dbraw/zinc/10/90/87/402109087.db2.gz FYPCRUCEUBDDAT-GXTWGEPZSA-N 2 1 320.462 2.363 10 30 DEEEMP C[C@H]1C[C@H]([N@@H+](C)CCC(=O)Nc2sccc2C#N)CC[NH+]1C ZINC000123071114 402109089 /nfs/dbraw/zinc/10/90/89/402109089.db2.gz FYPCRUCEUBDDAT-GXTWGEPZSA-N 2 1 320.462 2.363 10 30 DEEEMP C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2ccc(C#N)c(F)c2)CC1 ZINC000192003473 402704313 /nfs/dbraw/zinc/70/43/13/402704313.db2.gz VASGOPUCKLORRF-CQSZACIVSA-N 2 1 319.424 2.222 10 30 DEEEMP CC[N@H+]1CCC[C@H]1CN(C)C(NCC1CCSCC1)=[NH+]C ZINC000262775242 276375915 /nfs/dbraw/zinc/37/59/15/276375915.db2.gz JTNADPJRXSJVAB-HNNXBMFYSA-N 2 1 312.527 2.121 10 30 DEEEMP C=C(C)CN(CC)C(=O)[C@@H](C)[N@@H+]1CCC[C@H]1Cn1cc[nH+]c1C ZINC000247042881 526536633 /nfs/dbraw/zinc/53/66/33/526536633.db2.gz NCEYIJXDDNCKFX-WBVHZDCISA-N 2 1 318.465 2.469 10 30 DEEEMP C=C(C)CN(CC)C(=O)[C@@H](C)[N@H+]1CCC[C@H]1Cn1cc[nH+]c1C ZINC000247042881 526536638 /nfs/dbraw/zinc/53/66/38/526536638.db2.gz NCEYIJXDDNCKFX-WBVHZDCISA-N 2 1 318.465 2.469 10 30 DEEEMP C[C@H]1C[N@H+](Cc2ccccc2)CCC1=NN1CC[NH+](C)CC1 ZINC000734363376 633364137 /nfs/dbraw/zinc/36/41/37/633364137.db2.gz ZGPFPILNZPMVOF-INIZCTEOSA-N 2 1 300.450 2.132 10 30 DEEEMP C[C@H]1C[N@@H+](Cc2ccccc2)CCC1=NN1CC[NH+](C)CC1 ZINC000734363376 633364140 /nfs/dbraw/zinc/36/41/40/633364140.db2.gz ZGPFPILNZPMVOF-INIZCTEOSA-N 2 1 300.450 2.132 10 30 DEEEMP C[C@@H](CNC(=O)[C@H]([NH3+])CCCCC#N)[N@@H+](C)Cc1ccccc1 ZINC000594437118 358270223 /nfs/dbraw/zinc/27/02/23/358270223.db2.gz IFUFOEBZCXGJFE-DOTOQJQBSA-N 2 1 316.449 2.034 10 30 DEEEMP C=CCCCCC[NH2+]Cc1cnc(N2CC[NH+](C)CC2)nc1 ZINC000568880417 406222244 /nfs/dbraw/zinc/22/22/44/406222244.db2.gz KBTCJGHMXNCUDR-UHFFFAOYSA-N 2 1 303.454 2.064 10 30 DEEEMP C[NH+]=C(NCC1CCCCC1)NC[C@]1([NH+](C)C)CCSC1 ZINC000262461234 526351421 /nfs/dbraw/zinc/35/14/21/526351421.db2.gz WCPVYRRJOWVVKF-MRXNPFEDSA-N 2 1 312.527 2.169 10 30 DEEEMP C[NH+]=C(NCC[N@H+](C)C1CC1)N1CC=C(c2ccccc2)CC1 ZINC000262586427 526354709 /nfs/dbraw/zinc/35/47/09/526354709.db2.gz SOYUMDJQQACDJA-UHFFFAOYSA-N 2 1 312.461 2.445 10 30 DEEEMP C[NH+]=C(NCC[N@@H+](C)C1CC1)N1CC=C(c2ccccc2)CC1 ZINC000262586427 526354714 /nfs/dbraw/zinc/35/47/14/526354714.db2.gz SOYUMDJQQACDJA-UHFFFAOYSA-N 2 1 312.461 2.445 10 30 DEEEMP C=CCOc1ccc(C[NH2+]C2(CCO)CC[NH+](C)CC2)cc1 ZINC000578026044 405559488 /nfs/dbraw/zinc/55/94/88/405559488.db2.gz IXCUHFXRVITJPD-UHFFFAOYSA-N 2 1 304.434 2.188 10 30 DEEEMP C=CCOc1ccccc1C[NH2+][C@@H]1CCC[C@H]1[C@@H]1COCC[NH2+]1 ZINC000262037216 526950385 /nfs/dbraw/zinc/95/03/85/526950385.db2.gz YBYFJMZCTKTEJE-KURKYZTESA-N 2 1 316.445 2.498 10 30 DEEEMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])NC[C@H]1C[C@@H]1c1ccccc1 ZINC000304765035 685260867 /nfs/dbraw/zinc/26/08/67/685260867.db2.gz YSXSGLJMLZGNEQ-BRWVUGGUSA-N 2 1 300.450 2.179 10 30 DEEEMP Cc1[nH+]ccn1C[C@H](C)C[NH2+]Cc1cnc2ccc(C#N)cn12 ZINC000123629393 684127292 /nfs/dbraw/zinc/12/72/92/684127292.db2.gz CSZYMUPGXAJEAP-CYBMUJFWSA-N 2 1 308.389 2.137 10 30 DEEEMP C[C@@H](C[N@@H+](C)Cc1ccccc1)NC(=O)[C@H]([NH3+])CCCCC#N ZINC000594447521 358274413 /nfs/dbraw/zinc/27/44/13/358274413.db2.gz YCBLUCBBRNGHBU-DOTOQJQBSA-N 2 1 316.449 2.034 10 30 DEEEMP [NH3+]CC#Cc1csc(C[N@@H+]2CC[C@H](N3CCCCC3)C2)c1 ZINC000062982322 184264148 /nfs/dbraw/zinc/26/41/48/184264148.db2.gz HGJCWRMVGOALGW-INIZCTEOSA-N 2 1 303.475 2.119 10 30 DEEEMP [NH3+]CC#Cc1csc(C[N@H+]2CC[C@H](N3CCCCC3)C2)c1 ZINC000062982322 184264150 /nfs/dbraw/zinc/26/41/50/184264150.db2.gz HGJCWRMVGOALGW-INIZCTEOSA-N 2 1 303.475 2.119 10 30 DEEEMP C=CCOc1ccc(C[N@H+](CCO)C2CCN(C)CC2)cc1 ZINC000305233076 340379081 /nfs/dbraw/zinc/37/90/81/340379081.db2.gz ZIWFMKWGSDEVOO-UHFFFAOYSA-N 2 1 304.434 2.140 10 30 DEEEMP C=CCOc1ccc(CN(CCO)C2CC[NH+](C)CC2)cc1 ZINC000305233076 340379082 /nfs/dbraw/zinc/37/90/82/340379082.db2.gz ZIWFMKWGSDEVOO-UHFFFAOYSA-N 2 1 304.434 2.140 10 30 DEEEMP C[NH+]=C(NC[C@]1([NH+](C)C)CCSC1)N[C@@H]1CCC[C@@H](C)C1 ZINC000262767464 526379464 /nfs/dbraw/zinc/37/94/64/526379464.db2.gz HUFOIZQCVLSVBC-IIAWOOMASA-N 2 1 312.527 2.167 10 30 DEEEMP CC(C)[N@@H+](C)Cc1ccccc1CNC(=[NH2+])NC[C@@H]1CCCO1 ZINC000161503794 625103829 /nfs/dbraw/zinc/10/38/29/625103829.db2.gz GTDWSXRKYBVAHO-KRWDZBQOSA-N 2 1 318.465 2.110 10 30 DEEEMP C[C@@H]([NH2+]CC(=O)NC1CC[NH+](C2CC2)CC1)c1cncc(F)c1 ZINC000329263052 539916133 /nfs/dbraw/zinc/91/61/33/539916133.db2.gz BOZGFWOBGVVXAO-GFCCVEGCSA-N 2 1 320.412 2.455 10 30 DEEEMP C[C@H]1C[N@H+]2CCCC[C@@H]2CN1Cc1sccc1C#CC[NH3+] ZINC000094440985 193370009 /nfs/dbraw/zinc/37/00/09/193370009.db2.gz WHZDAZFGUVSZAV-GOEBONIOSA-N 2 1 303.475 2.117 10 30 DEEEMP C[C@H]1CN2CCCC[C@@H]2C[N@@H+]1Cc1sccc1C#CC[NH3+] ZINC000094440985 193370010 /nfs/dbraw/zinc/37/00/10/193370010.db2.gz WHZDAZFGUVSZAV-GOEBONIOSA-N 2 1 303.475 2.117 10 30 DEEEMP C[C@H]1CN2CCCC[C@@H]2C[N@H+]1Cc1sccc1C#CC[NH3+] ZINC000094440985 193370012 /nfs/dbraw/zinc/37/00/12/193370012.db2.gz WHZDAZFGUVSZAV-GOEBONIOSA-N 2 1 303.475 2.117 10 30 DEEEMP CC[C@H]1C[N@@H+](CCOc2cccc(C#CC[NH3+])c2)CCS1 ZINC000158020632 197235998 /nfs/dbraw/zinc/23/59/98/197235998.db2.gz ILWMAWIXQIRWPX-KRWDZBQOSA-N 2 1 304.459 2.203 10 30 DEEEMP Cn1cc[nH+]c1CC1CC[NH+](C[C@H](O)c2ccc(C#N)cc2)CC1 ZINC000127467832 401736664 /nfs/dbraw/zinc/73/66/64/401736664.db2.gz OXOOPDQAEDXYCH-SFHVURJKSA-N 2 1 324.428 2.280 10 30 DEEEMP COc1cc(C#N)ccc1OCCN(C)[C@H]1CC[N@H+](C)[C@H](C)C1 ZINC000123791696 402146297 /nfs/dbraw/zinc/14/62/97/402146297.db2.gz PPCNCDRNTOGRFN-ZBFHGGJFSA-N 2 1 317.433 2.360 10 30 DEEEMP COc1cc(C#N)ccc1OCCN(C)[C@H]1CC[N@@H+](C)[C@H](C)C1 ZINC000123791696 402146299 /nfs/dbraw/zinc/14/62/99/402146299.db2.gz PPCNCDRNTOGRFN-ZBFHGGJFSA-N 2 1 317.433 2.360 10 30 DEEEMP COc1cc(C#N)ccc1OCC[N@H+](C)[C@H]1CC[NH+](C)[C@H](C)C1 ZINC000123791696 402146302 /nfs/dbraw/zinc/14/63/02/402146302.db2.gz PPCNCDRNTOGRFN-ZBFHGGJFSA-N 2 1 317.433 2.360 10 30 DEEEMP COc1cc(C#N)ccc1OCC[N@@H+](C)[C@H]1CC[NH+](C)[C@H](C)C1 ZINC000123791696 402146305 /nfs/dbraw/zinc/14/63/05/402146305.db2.gz PPCNCDRNTOGRFN-ZBFHGGJFSA-N 2 1 317.433 2.360 10 30 DEEEMP COc1cc(C#N)ccc1OCC[NH+](C)[C@H]1CC[N@H+](C)[C@H](C)C1 ZINC000123791696 402146307 /nfs/dbraw/zinc/14/63/07/402146307.db2.gz PPCNCDRNTOGRFN-ZBFHGGJFSA-N 2 1 317.433 2.360 10 30 DEEEMP COc1cc(C#N)ccc1OCC[NH+](C)[C@H]1CC[N@@H+](C)[C@H](C)C1 ZINC000123791696 402146311 /nfs/dbraw/zinc/14/63/11/402146311.db2.gz PPCNCDRNTOGRFN-ZBFHGGJFSA-N 2 1 317.433 2.360 10 30 DEEEMP CC[N@H+]1CC[C@H]([NH+](C)C[C@H](O)c2ccc(C#N)cc2)[C@H](C)C1 ZINC000177765836 402433734 /nfs/dbraw/zinc/43/37/34/402433734.db2.gz HVMRDEUGDAOEBL-JLSDUUJJSA-N 2 1 301.434 2.254 10 30 DEEEMP CC[NH+]1CC[C@H]([N@H+](C)C[C@H](O)c2ccc(C#N)cc2)[C@H](C)C1 ZINC000177765836 402433738 /nfs/dbraw/zinc/43/37/38/402433738.db2.gz HVMRDEUGDAOEBL-JLSDUUJJSA-N 2 1 301.434 2.254 10 30 DEEEMP CC[NH+]1CC[C@H]([N@@H+](C)C[C@H](O)c2ccc(C#N)cc2)[C@H](C)C1 ZINC000177765836 402433740 /nfs/dbraw/zinc/43/37/40/402433740.db2.gz HVMRDEUGDAOEBL-JLSDUUJJSA-N 2 1 301.434 2.254 10 30 DEEEMP C[NH+]=C(NCc1cc(F)ccc1SC)NC[C@H]1CCC[N@H+]1C ZINC000262423918 526381507 /nfs/dbraw/zinc/38/15/07/526381507.db2.gz BYELLIBZZZMQKZ-CQSZACIVSA-N 2 1 324.469 2.307 10 30 DEEEMP C#CC[NH+]1CCC(C(=O)Nc2cccc3c2C[N@H+](C2CC2)C3)CC1 ZINC000368824729 526933027 /nfs/dbraw/zinc/93/30/27/526933027.db2.gz QAFFQZNTFODIAY-UHFFFAOYSA-N 2 1 323.440 2.448 10 30 DEEEMP CC[NH+]=C(NCc1cnc(C)s1)N[C@@H]1C[N@H+](C(C)C)C[C@H]1C ZINC000261999613 528819024 /nfs/dbraw/zinc/81/90/24/528819024.db2.gz UAGOOGYDPLMZFH-IUODEOHRSA-N 2 1 323.510 2.235 10 30 DEEEMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])NCCCc1cccc(F)c1 ZINC000304755427 685259950 /nfs/dbraw/zinc/25/99/50/685259950.db2.gz MSPRBBLQCQWBEB-MRXNPFEDSA-N 2 1 306.429 2.147 10 30 DEEEMP CC[NH+]=C(NCc1c(C)noc1C)N[C@@H]1C[N@H+](C(C)C)C[C@H]1C ZINC000245630635 685116069 /nfs/dbraw/zinc/11/60/69/685116069.db2.gz PXLPCHNXESJLNL-MLGOLLRUSA-N 2 1 321.469 2.075 10 30 DEEEMP CC[N@@H+](CC(=O)Nc1sccc1C#N)C1CCC([NH3+])CC1 ZINC000091850838 193118249 /nfs/dbraw/zinc/11/82/49/193118249.db2.gz QOAQFBWEGFYGCX-UHFFFAOYSA-N 2 1 306.435 2.150 10 30 DEEEMP CC#CC[N@@H+](C)CC1CC[NH+](C[C@@H](O)c2ccccc2)CC1 ZINC000119186564 401932198 /nfs/dbraw/zinc/93/21/98/401932198.db2.gz SKEIHFAZSODBBN-LJQANCHMSA-N 2 1 300.446 2.387 10 30 DEEEMP C=C(C)CC[NH+]1CCC(CC(=O)N2CC[NH+](CC)CC2)CC1 ZINC000352011621 404074856 /nfs/dbraw/zinc/07/48/56/404074856.db2.gz CAKJUMNUKDQDGD-UHFFFAOYSA-N 2 1 307.482 2.219 10 30 DEEEMP C=CCNC(=O)N(C)CCC1CC[NH+](C2CC[NH+](C)CC2)CC1 ZINC000430969518 405551911 /nfs/dbraw/zinc/55/19/11/405551911.db2.gz DGLFWWHFRSWHHF-UHFFFAOYSA-N 2 1 322.497 2.010 10 30 DEEEMP COc1ccc(C#CC[NH3+])c(C[N@H+]2CCS[C@H](C)[C@@H]2C)c1 ZINC000133757197 196334956 /nfs/dbraw/zinc/33/49/56/196334956.db2.gz HZBIROPCGLJNIC-UONOGXRCSA-N 2 1 304.459 2.331 10 30 DEEEMP Cc1cccc(NC(=[NH2+])NCCC[N@H+]2C[C@@H](C)O[C@@H](C)C2)c1 ZINC000303779402 685234656 /nfs/dbraw/zinc/23/46/56/685234656.db2.gz KNJYZEIFYFDTMU-GASCZTMLSA-N 2 1 304.438 2.221 10 30 DEEEMP C=C(C)C[NH+]1CCC(NC(=O)N(C)[C@H]2CC[N@@H+](C)[C@@H](C)C2)CC1 ZINC000174770329 356007612 /nfs/dbraw/zinc/00/76/12/356007612.db2.gz RYFMWPZVGBINQT-RDJZCZTQSA-N 2 1 322.497 2.151 10 30 DEEEMP C[N@@H+](CCC(=O)Nc1sccc1C#N)C1CCC([NH3+])CC1 ZINC000091847572 193116816 /nfs/dbraw/zinc/11/68/16/193116816.db2.gz BTWYOBPFHNYYLS-UHFFFAOYSA-N 2 1 306.435 2.150 10 30 DEEEMP C=CCNc1nc[nH+]c(NC2CC(C)(C)[NH2+]C(C)(C)C2)c1N ZINC000040708944 183121113 /nfs/dbraw/zinc/12/11/13/183121113.db2.gz NMRCNJMCHFCHLX-UHFFFAOYSA-N 2 1 304.442 2.378 10 30 DEEEMP C=CCNc1[nH+]cnc(NC2CC(C)(C)[NH2+]C(C)(C)C2)c1N ZINC000040708944 183121114 /nfs/dbraw/zinc/12/11/14/183121114.db2.gz NMRCNJMCHFCHLX-UHFFFAOYSA-N 2 1 304.442 2.378 10 30 DEEEMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2ccc(C#N)s2)CC1 ZINC000121138619 195298363 /nfs/dbraw/zinc/29/83/63/195298363.db2.gz YFCKCRPNAWMLTI-ZDUSSCGKSA-N 2 1 307.463 2.144 10 30 DEEEMP C[C@H]1C[C@@H]([NH+](C)CCC(=O)Nc2ccccc2C#N)CC[N@@H+]1C ZINC000123201285 402116169 /nfs/dbraw/zinc/11/61/69/402116169.db2.gz GFVUQIHCNVRZDM-HOCLYGCPSA-N 2 1 314.433 2.301 10 30 DEEEMP C[C@H]1C[C@@H]([NH+](C)CCC(=O)Nc2ccccc2C#N)CC[N@H+]1C ZINC000123201285 402116171 /nfs/dbraw/zinc/11/61/71/402116171.db2.gz GFVUQIHCNVRZDM-HOCLYGCPSA-N 2 1 314.433 2.301 10 30 DEEEMP C[C@H]1C[C@@H]([N@H+](C)CCC(=O)Nc2ccccc2C#N)CC[NH+]1C ZINC000123201285 402116173 /nfs/dbraw/zinc/11/61/73/402116173.db2.gz GFVUQIHCNVRZDM-HOCLYGCPSA-N 2 1 314.433 2.301 10 30 DEEEMP C[C@H]1C[C@@H]([N@@H+](C)CCC(=O)Nc2ccccc2C#N)CC[NH+]1C ZINC000123201285 402116175 /nfs/dbraw/zinc/11/61/75/402116175.db2.gz GFVUQIHCNVRZDM-HOCLYGCPSA-N 2 1 314.433 2.301 10 30 DEEEMP CC[N@H+]1CC[C@H](N(C)CC(=O)Nc2ccc(C#N)cc2)[C@H](C)C1 ZINC000175728841 402827226 /nfs/dbraw/zinc/82/72/26/402827226.db2.gz APBBGMXEMBJZPA-PBHICJAKSA-N 2 1 314.433 2.159 10 30 DEEEMP C=CCCNC(=O)CC1([NH3+])CC[NH+](Cc2ccccc2)CC1 ZINC000638407101 406753712 /nfs/dbraw/zinc/75/37/12/406753712.db2.gz SQUHJNQFCNHIRR-UHFFFAOYSA-N 2 1 301.434 2.062 10 30 DEEEMP CC[NH+]=C(NCCn1cc[nH+]c1C)N1C[C@@H]2CCCC[C@H]2C1 ZINC000261755128 528809552 /nfs/dbraw/zinc/80/95/52/528809552.db2.gz NTWZUJMUJKQEQJ-HOTGVXAUSA-N 2 1 303.454 2.279 10 30 DEEEMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])NC[C@@H](C)c1ccc(F)cc1F ZINC000304747337 685259090 /nfs/dbraw/zinc/25/90/90/685259090.db2.gz GGUJEHDMGHMGJU-TZMCWYRMSA-N 2 1 324.419 2.457 10 30 DEEEMP CC(C)[N@H+]1CCC[C@H](CNC(=[NH2+])NCCc2cccs2)C1 ZINC000303896035 685238932 /nfs/dbraw/zinc/23/89/32/685238932.db2.gz UDMDECUQGGMSPR-CQSZACIVSA-N 2 1 308.495 2.315 10 30 DEEEMP CCc1nc(CNC(N[C@@H]2C[N@H+](C(C)C)C[C@H]2C)=[NH+]C)cs1 ZINC000262005443 529735581 /nfs/dbraw/zinc/73/55/81/529735581.db2.gz VOBXXBWJSFVGGQ-TZMCWYRMSA-N 2 1 323.510 2.099 10 30 DEEEMP C[C@H]1C[C@H]([NH+](C)CCC(=O)Nc2ccccc2C#N)CC[N@@H+]1C ZINC000123200906 402116073 /nfs/dbraw/zinc/11/60/73/402116073.db2.gz GFVUQIHCNVRZDM-GOEBONIOSA-N 2 1 314.433 2.301 10 30 DEEEMP C[C@H]1C[C@H]([NH+](C)CCC(=O)Nc2ccccc2C#N)CC[N@H+]1C ZINC000123200906 402116075 /nfs/dbraw/zinc/11/60/75/402116075.db2.gz GFVUQIHCNVRZDM-GOEBONIOSA-N 2 1 314.433 2.301 10 30 DEEEMP C[C@H]1C[C@H]([N@H+](C)CCC(=O)Nc2ccccc2C#N)CC[NH+]1C ZINC000123200906 402116076 /nfs/dbraw/zinc/11/60/76/402116076.db2.gz GFVUQIHCNVRZDM-GOEBONIOSA-N 2 1 314.433 2.301 10 30 DEEEMP C[C@H]1C[C@H]([N@@H+](C)CCC(=O)Nc2ccccc2C#N)CC[NH+]1C ZINC000123200906 402116078 /nfs/dbraw/zinc/11/60/78/402116078.db2.gz GFVUQIHCNVRZDM-GOEBONIOSA-N 2 1 314.433 2.301 10 30 DEEEMP C=CCN(CC=C)C(=O)[C@@H](C)[N@@H+]1CCC[C@H]1Cn1cc[nH+]c1C ZINC000247027928 527627877 /nfs/dbraw/zinc/62/78/77/527627877.db2.gz MEVBYFREHVARIH-WBVHZDCISA-N 2 1 316.449 2.245 10 30 DEEEMP C=CCN(CC=C)C(=O)[C@@H](C)[N@H+]1CCC[C@H]1Cn1cc[nH+]c1C ZINC000247027928 527627882 /nfs/dbraw/zinc/62/78/82/527627882.db2.gz MEVBYFREHVARIH-WBVHZDCISA-N 2 1 316.449 2.245 10 30 DEEEMP CN1CCC[NH+]=C1NC[C@]1(C)CCC[N@H+]1Cc1ccccc1 ZINC000263211801 530054220 /nfs/dbraw/zinc/05/42/20/530054220.db2.gz ZCQPPTDIMFZDQO-SFHVURJKSA-N 2 1 300.450 2.322 10 30 DEEEMP N#Cc1cc2n(n1)CCC[N@H+](C1CCC3(CC[NH2+]CC3)CC1)C2 ZINC000067820825 283118120 /nfs/dbraw/zinc/11/81/20/283118120.db2.gz JLFICCBWBNDKQB-UHFFFAOYSA-N 2 1 313.449 2.273 10 30 DEEEMP C[C@@H]1C[N@H+]2CCCC[C@@H]2CN1Cc1sccc1C#CC[NH3+] ZINC000094440984 193369473 /nfs/dbraw/zinc/36/94/73/193369473.db2.gz WHZDAZFGUVSZAV-GDBMZVCRSA-N 2 1 303.475 2.117 10 30 DEEEMP C[C@@H]1CN2CCCC[C@@H]2C[N@@H+]1Cc1sccc1C#CC[NH3+] ZINC000094440984 193369474 /nfs/dbraw/zinc/36/94/74/193369474.db2.gz WHZDAZFGUVSZAV-GDBMZVCRSA-N 2 1 303.475 2.117 10 30 DEEEMP C[C@@H]1CN2CCCC[C@@H]2C[N@H+]1Cc1sccc1C#CC[NH3+] ZINC000094440984 193369476 /nfs/dbraw/zinc/36/94/76/193369476.db2.gz WHZDAZFGUVSZAV-GDBMZVCRSA-N 2 1 303.475 2.117 10 30 DEEEMP CC[N@H+](CCC(=O)Nc1sccc1C#N)[C@@H]1CCC[NH2+]C1 ZINC000110942972 194372505 /nfs/dbraw/zinc/37/25/05/194372505.db2.gz XOKNQGOVCZRBLQ-CYBMUJFWSA-N 2 1 306.435 2.022 10 30 DEEEMP CC[N@@H+](CCC(=O)Nc1sccc1C#N)[C@@H]1CCC[NH2+]C1 ZINC000110942972 194372507 /nfs/dbraw/zinc/37/25/07/194372507.db2.gz XOKNQGOVCZRBLQ-CYBMUJFWSA-N 2 1 306.435 2.022 10 30 DEEEMP [NH3+]CC#Cc1ccsc1C[N@@H+]1CC[C@H](N2CCCCC2)C1 ZINC000062982326 184264565 /nfs/dbraw/zinc/26/45/65/184264565.db2.gz RAVNHBHWTRMXTM-INIZCTEOSA-N 2 1 303.475 2.119 10 30 DEEEMP [NH3+]CC#Cc1ccsc1C[N@H+]1CC[C@H](N2CCCCC2)C1 ZINC000062982326 184264566 /nfs/dbraw/zinc/26/45/66/184264566.db2.gz RAVNHBHWTRMXTM-INIZCTEOSA-N 2 1 303.475 2.119 10 30 DEEEMP C=C(C)C[NH+]1CCC(NC(=O)N(C)C[C@@H]2CCC[N@@H+]2CC)CC1 ZINC000177492764 402408800 /nfs/dbraw/zinc/40/88/00/402408800.db2.gz DUWWGUUHPRCZIH-KRWDZBQOSA-N 2 1 322.497 2.153 10 30 DEEEMP Cc1cc(C#N)ccc1C[N@H+](C)CC1CC[NH+](C[C@@H](C)O)CC1 ZINC000186210433 402410607 /nfs/dbraw/zinc/41/06/07/402410607.db2.gz PDEUWPMSQVXMKR-MRXNPFEDSA-N 2 1 315.461 2.391 10 30 DEEEMP C[NH+]=C(NCC1(C2CC2)CCC1)N[C@@H]1C[N@H+](C(C)C)C[C@H]1C ZINC000261964940 526350555 /nfs/dbraw/zinc/35/05/55/526350555.db2.gz LDCVYDSGSBCTKY-GDBMZVCRSA-N 2 1 306.498 2.460 10 30 DEEEMP C[NH+]=C(NC[C@]1([NH+](C)C)CCSC1)N1C[C@@H]2CCCC[C@H]2C1 ZINC000261868750 526379442 /nfs/dbraw/zinc/37/94/42/526379442.db2.gz ZLBUUHNVUNOTAM-YQQAZPJKSA-N 2 1 324.538 2.121 10 30 DEEEMP C[C@@H](CNC(=[NH2+])NCCc1cccs1)[N@H+]1CCC[C@H](C)C1 ZINC000303902936 685240510 /nfs/dbraw/zinc/24/05/10/685240510.db2.gz UIJKQHXFPIZRFH-KBPBESRZSA-N 2 1 308.495 2.315 10 30 DEEEMP C=CC[NH+](CC=C)[C@@H](CNC(=O)Cn1c[nH+]cc1C)C(C)C ZINC000625556825 365829541 /nfs/dbraw/zinc/82/95/41/365829541.db2.gz JWQYMHXMPWYDEI-INIZCTEOSA-N 2 1 304.438 2.006 10 30 DEEEMP C=CCC[N@@H+](C)CC(=O)N1CC[NH+]([C@@H](C)c2ccccc2)CC1 ZINC000342729640 403325500 /nfs/dbraw/zinc/32/55/00/403325500.db2.gz XOAMCBCISWEKMJ-KRWDZBQOSA-N 2 1 315.461 2.400 10 30 DEEEMP C=CCC[N@H+](C)CC(=O)N1CC[NH+]([C@@H](C)c2ccccc2)CC1 ZINC000342729640 403325502 /nfs/dbraw/zinc/32/55/02/403325502.db2.gz XOAMCBCISWEKMJ-KRWDZBQOSA-N 2 1 315.461 2.400 10 30 DEEEMP C=C(C)C[C@@H](C)C(=O)N(CC[NH+](C)C)C[C@@H]1CCC[N@@H+]1CC ZINC000362298473 403940856 /nfs/dbraw/zinc/94/08/56/403940856.db2.gz BBDZQASMGARBGN-SJORKVTESA-N 2 1 309.498 2.463 10 30 DEEEMP C[C@H]1SCC[N@@H+](CCOc2cccc(C#CC[NH3+])c2)[C@@H]1C ZINC000133760323 196334912 /nfs/dbraw/zinc/33/49/12/196334912.db2.gz OIDLSHRWMWRXCT-HUUCEWRRSA-N 2 1 304.459 2.201 10 30 DEEEMP C[NH+]=C(NCC(C)(C)SC)N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C ZINC000261959691 526413298 /nfs/dbraw/zinc/41/32/98/526413298.db2.gz JTQMCSKVUSUWIO-QWHCGFSZSA-N 2 1 300.516 2.022 10 30 DEEEMP C[C@H]1CCCC[N@H+]1CCCNC(=[NH2+])NCCc1cccs1 ZINC000303770088 685233276 /nfs/dbraw/zinc/23/32/76/685233276.db2.gz BOFSIZFOYGTWDR-AWEZNQCLSA-N 2 1 308.495 2.459 10 30 DEEEMP C=CC[N@H+](Cc1cccc([N+](=O)[O-])c1)C[C@H]1CCC2(C[NH2+]C2)O1 ZINC000595886855 358572316 /nfs/dbraw/zinc/57/23/16/358572316.db2.gz ZZZVLEVDMPZXPC-MRXNPFEDSA-N 2 1 317.389 2.104 10 30 DEEEMP C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N(C)Cc1ccccc1Cl ZINC000114085597 651894248 /nfs/dbraw/zinc/89/42/48/651894248.db2.gz YRLSDOKZOXKWJV-AWEZNQCLSA-N 2 1 308.857 2.441 10 30 DEEEMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])NC[C@@H]1C[C@H]1c1ccccc1 ZINC000304765033 685261127 /nfs/dbraw/zinc/26/11/27/685261127.db2.gz YSXSGLJMLZGNEQ-BBWFWOEESA-N 2 1 300.450 2.179 10 30 DEEEMP COCC[N@H+]1CCC[C@H]1CNC(=[NH2+])N[C@@H](C)CCCC(C)C ZINC000104192538 684058933 /nfs/dbraw/zinc/05/89/33/684058933.db2.gz PBHFOKFCYYFWME-HOTGVXAUSA-N 2 1 312.502 2.216 10 30 DEEEMP CC(C)C[N@H+]1CC[C@H](CNC(=[NH2+])NCCc2cccs2)C1 ZINC000134125854 684225557 /nfs/dbraw/zinc/22/55/57/684225557.db2.gz WDRBHOQGFLPXSG-CQSZACIVSA-N 2 1 308.495 2.173 10 30 DEEEMP C=CC[C@H]1CC[N@H+](CC(=O)NC[C@H](c2ccccc2)[NH+](C)C)C1 ZINC000625704656 365876666 /nfs/dbraw/zinc/87/66/66/365876666.db2.gz ZMDHRUPINAEQEY-FUHWJXTLSA-N 2 1 315.461 2.304 10 30 DEEEMP C=CCCC(C)(C)C[NH2+]Cc1cnc(N2CC[NH+](C)CC2)nc1 ZINC000631219998 368085650 /nfs/dbraw/zinc/08/56/50/368085650.db2.gz OEHOZBONTFOHIU-UHFFFAOYSA-N 2 1 317.481 2.310 10 30 DEEEMP CC1(C)C[N@@H+](CCOc2ccc(C#CC[NH3+])cc2)CCS1 ZINC000159051500 197322879 /nfs/dbraw/zinc/32/28/79/197322879.db2.gz QVGWOXKDPIRCNP-UHFFFAOYSA-N 2 1 304.459 2.203 10 30 DEEEMP C=CC[N@H+]1CCO[C@@H]2C[NH+](Cc3cccc(C#N)c3)CC[C@H]2C1 ZINC000503719953 257207263 /nfs/dbraw/zinc/20/72/63/257207263.db2.gz PPTYRGKPTLCNSA-RBUKOAKNSA-N 2 1 311.429 2.267 10 30 DEEEMP C=CC[NH+]1CCO[C@@H]2C[N@H+](Cc3cccc(C#N)c3)CC[C@H]2C1 ZINC000503719953 257207264 /nfs/dbraw/zinc/20/72/64/257207264.db2.gz PPTYRGKPTLCNSA-RBUKOAKNSA-N 2 1 311.429 2.267 10 30 DEEEMP C=CC[NH+]1CCO[C@@H]2C[N@@H+](Cc3cccc(C#N)c3)CC[C@H]2C1 ZINC000503719953 257207265 /nfs/dbraw/zinc/20/72/65/257207265.db2.gz PPTYRGKPTLCNSA-RBUKOAKNSA-N 2 1 311.429 2.267 10 30 DEEEMP Cn1cc[nH+]c1CC1CC[NH+](C[C@@H](O)c2ccc(C#N)cc2)CC1 ZINC000127468042 401736508 /nfs/dbraw/zinc/73/65/08/401736508.db2.gz OXOOPDQAEDXYCH-GOSISDBHSA-N 2 1 324.428 2.280 10 30 DEEEMP CCC[NH+]1CCC([NH+]=C([O-])N2CCC[C@@H]2Cn2ccnc2)CC1 ZINC000330243862 404599519 /nfs/dbraw/zinc/59/95/19/404599519.db2.gz KAGZEAFIBAWGNL-MRXNPFEDSA-N 2 1 319.453 2.136 10 30 DEEEMP COc1ccc(C[N@H+]2CCS[C@H](C)[C@@H]2C)cc1C#CC[NH3+] ZINC000133763826 196334601 /nfs/dbraw/zinc/33/46/01/196334601.db2.gz UEEKSGOCLXQGFB-UONOGXRCSA-N 2 1 304.459 2.331 10 30 DEEEMP C=C(C)C[C@@H](C)C(=O)Nc1c[nH+]ccc1N1CC[NH+](C)CC1 ZINC000546630379 341176153 /nfs/dbraw/zinc/17/61/53/341176153.db2.gz VPRUPXANURNQGD-CQSZACIVSA-N 2 1 302.422 2.374 10 30 DEEEMP C[NH+]=C(NC[C@H](c1cccs1)[NH+]1CCCC1)N[C@@H]1C[C@H]1C ZINC000263248134 526377626 /nfs/dbraw/zinc/37/76/26/526377626.db2.gz NSGWWZGYTHWODS-MGPQQGTHSA-N 2 1 306.479 2.458 10 30 DEEEMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])N[C@H]1COc2cccc(Cl)c21 ZINC000262283088 529073120 /nfs/dbraw/zinc/07/31/20/529073120.db2.gz LNUJSTAWTKDESP-YPMHNXCESA-N 2 1 322.840 2.162 10 30 DEEEMP C[C@H](C[N@@H+](C)Cc1ccccc1)NC(=O)[C@H]([NH3+])CCCCC#N ZINC000594447522 358274151 /nfs/dbraw/zinc/27/41/51/358274151.db2.gz YCBLUCBBRNGHBU-NVXWUHKLSA-N 2 1 316.449 2.034 10 30 DEEEMP CC[C@@H]1C[N@@H+](Cc2cc(OC)ccc2C#CC[NH3+])CCS1 ZINC000158019243 197235857 /nfs/dbraw/zinc/23/58/57/197235857.db2.gz YHTMDHRWEWQGGK-QGZVFWFLSA-N 2 1 304.459 2.333 10 30 DEEEMP CC[C@@H]1C[N@@H+](CCOc2ccc(C#CC[NH3+])cc2)CCS1 ZINC000158020814 197235578 /nfs/dbraw/zinc/23/55/78/197235578.db2.gz NSONKBNEOYNMPS-QGZVFWFLSA-N 2 1 304.459 2.203 10 30 DEEEMP CC(C)[N@H+]1CCO[C@H]2C[NH+](Cc3cccc(C#N)c3)CC[C@H]2C1 ZINC000248004841 257112109 /nfs/dbraw/zinc/11/21/09/257112109.db2.gz PFAVXWFVCSXAEN-OALUTQOASA-N 2 1 313.445 2.489 10 30 DEEEMP CC(C)[NH+]1CCO[C@H]2C[N@H+](Cc3cccc(C#N)c3)CC[C@H]2C1 ZINC000248004841 257112111 /nfs/dbraw/zinc/11/21/11/257112111.db2.gz PFAVXWFVCSXAEN-OALUTQOASA-N 2 1 313.445 2.489 10 30 DEEEMP CC(C)[NH+]1CCO[C@H]2C[N@@H+](Cc3cccc(C#N)c3)CC[C@H]2C1 ZINC000248004841 257112112 /nfs/dbraw/zinc/11/21/12/257112112.db2.gz PFAVXWFVCSXAEN-OALUTQOASA-N 2 1 313.445 2.489 10 30 DEEEMP C[C@@H]1C[C@@H]([NH+](C)CCC(=O)Nc2sccc2C#N)CC[N@@H+]1C ZINC000123071306 402108762 /nfs/dbraw/zinc/10/87/62/402108762.db2.gz FYPCRUCEUBDDAT-OCCSQVGLSA-N 2 1 320.462 2.363 10 30 DEEEMP C[C@@H]1C[C@@H]([NH+](C)CCC(=O)Nc2sccc2C#N)CC[N@H+]1C ZINC000123071306 402108764 /nfs/dbraw/zinc/10/87/64/402108764.db2.gz FYPCRUCEUBDDAT-OCCSQVGLSA-N 2 1 320.462 2.363 10 30 DEEEMP C[C@@H]1C[C@@H]([N@H+](C)CCC(=O)Nc2sccc2C#N)CC[NH+]1C ZINC000123071306 402108768 /nfs/dbraw/zinc/10/87/68/402108768.db2.gz FYPCRUCEUBDDAT-OCCSQVGLSA-N 2 1 320.462 2.363 10 30 DEEEMP C[C@@H]1C[C@@H]([N@@H+](C)CCC(=O)Nc2sccc2C#N)CC[NH+]1C ZINC000123071306 402108769 /nfs/dbraw/zinc/10/87/69/402108769.db2.gz FYPCRUCEUBDDAT-OCCSQVGLSA-N 2 1 320.462 2.363 10 30 DEEEMP COc1cc(C#N)ccc1OCCN(C)[C@H]1CC[N@H+](C)[C@@H](C)C1 ZINC000123791923 402146199 /nfs/dbraw/zinc/14/61/99/402146199.db2.gz PPCNCDRNTOGRFN-HOCLYGCPSA-N 2 1 317.433 2.360 10 30 DEEEMP COc1cc(C#N)ccc1OCCN(C)[C@H]1CC[N@@H+](C)[C@@H](C)C1 ZINC000123791923 402146201 /nfs/dbraw/zinc/14/62/01/402146201.db2.gz PPCNCDRNTOGRFN-HOCLYGCPSA-N 2 1 317.433 2.360 10 30 DEEEMP COc1cc(C#N)ccc1OCC[N@H+](C)[C@H]1CC[NH+](C)[C@@H](C)C1 ZINC000123791923 402146203 /nfs/dbraw/zinc/14/62/03/402146203.db2.gz PPCNCDRNTOGRFN-HOCLYGCPSA-N 2 1 317.433 2.360 10 30 DEEEMP COc1cc(C#N)ccc1OCC[N@@H+](C)[C@H]1CC[NH+](C)[C@@H](C)C1 ZINC000123791923 402146206 /nfs/dbraw/zinc/14/62/06/402146206.db2.gz PPCNCDRNTOGRFN-HOCLYGCPSA-N 2 1 317.433 2.360 10 30 DEEEMP COc1cc(C#N)ccc1OCC[NH+](C)[C@H]1CC[N@H+](C)[C@@H](C)C1 ZINC000123791923 402146210 /nfs/dbraw/zinc/14/62/10/402146210.db2.gz PPCNCDRNTOGRFN-HOCLYGCPSA-N 2 1 317.433 2.360 10 30 DEEEMP COc1cc(C#N)ccc1OCC[NH+](C)[C@H]1CC[N@@H+](C)[C@@H](C)C1 ZINC000123791923 402146213 /nfs/dbraw/zinc/14/62/13/402146213.db2.gz PPCNCDRNTOGRFN-HOCLYGCPSA-N 2 1 317.433 2.360 10 30 DEEEMP C=CCC[N@@H+](C)CC(=O)N1CC[NH+]([C@H](C)c2ccccc2)CC1 ZINC000342729641 403325066 /nfs/dbraw/zinc/32/50/66/403325066.db2.gz XOAMCBCISWEKMJ-QGZVFWFLSA-N 2 1 315.461 2.400 10 30 DEEEMP C=CCC[N@H+](C)CC(=O)N1CC[NH+]([C@H](C)c2ccccc2)CC1 ZINC000342729641 403325067 /nfs/dbraw/zinc/32/50/67/403325067.db2.gz XOAMCBCISWEKMJ-QGZVFWFLSA-N 2 1 315.461 2.400 10 30 DEEEMP C=C[C@H](C)NC(=O)CC1([NH3+])CC[NH+](Cc2ccccc2)CC1 ZINC000638002671 406518162 /nfs/dbraw/zinc/51/81/62/406518162.db2.gz KLABKJDFBVBYGU-HNNXBMFYSA-N 2 1 301.434 2.061 10 30 DEEEMP C[C@H]1C[C@@H]([NH+](C)CCC(=O)Nc2sccc2C#N)CC[N@@H+]1C ZINC000123071547 402109125 /nfs/dbraw/zinc/10/91/25/402109125.db2.gz FYPCRUCEUBDDAT-JSGCOSHPSA-N 2 1 320.462 2.363 10 30 DEEEMP C[C@H]1C[C@@H]([NH+](C)CCC(=O)Nc2sccc2C#N)CC[N@H+]1C ZINC000123071547 402109127 /nfs/dbraw/zinc/10/91/27/402109127.db2.gz FYPCRUCEUBDDAT-JSGCOSHPSA-N 2 1 320.462 2.363 10 30 DEEEMP C[C@H]1C[C@@H]([N@H+](C)CCC(=O)Nc2sccc2C#N)CC[NH+]1C ZINC000123071547 402109129 /nfs/dbraw/zinc/10/91/29/402109129.db2.gz FYPCRUCEUBDDAT-JSGCOSHPSA-N 2 1 320.462 2.363 10 30 DEEEMP C[C@H]1C[C@@H]([N@@H+](C)CCC(=O)Nc2sccc2C#N)CC[NH+]1C ZINC000123071547 402109130 /nfs/dbraw/zinc/10/91/30/402109130.db2.gz FYPCRUCEUBDDAT-JSGCOSHPSA-N 2 1 320.462 2.363 10 30 DEEEMP CC[N@H+]1CC[C@H](N(C)Cc2cnc3ccc(C#N)cn23)[C@@H](C)C1 ZINC000245726212 402483641 /nfs/dbraw/zinc/48/36/41/402483641.db2.gz IUFOOFLYCMMNOM-YOEHRIQHSA-N 2 1 311.433 2.368 10 30 DEEEMP C=C(C)C[NH+]1CCC(NC(=O)CC[C@H]2CCCC[N@@H+]2C)CC1 ZINC000353330107 404804326 /nfs/dbraw/zinc/80/43/26/404804326.db2.gz SADFFWWVRXMOFY-QGZVFWFLSA-N 2 1 307.482 2.408 10 30 DEEEMP C[NH+]=C(NC[C@H](c1ccco1)[NH+]1CCCC1)N[C@H]1CC1(C)C ZINC000263249628 526377751 /nfs/dbraw/zinc/37/77/51/526377751.db2.gz OLHLFUPZMPEKKE-HIFRSBDPSA-N 2 1 304.438 2.380 10 30 DEEEMP C[NH+]=C(NCc1nc(C)c(C)s1)N[C@@H]1C[N@H+](C(C)C)C[C@H]1C ZINC000261959910 526389429 /nfs/dbraw/zinc/38/94/29/526389429.db2.gz JXRDXEMCAZMAOS-BXUZGUMPSA-N 2 1 323.510 2.154 10 30 DEEEMP CC1=CC[N@H+](CCNC(=[NH2+])N[C@H]2CCOc3ccccc32)CC1 ZINC000262247176 528115152 /nfs/dbraw/zinc/11/51/52/528115152.db2.gz BFHDSXCLJZUEBZ-INIZCTEOSA-N 2 1 314.433 2.067 10 30 DEEEMP CC1=CC[N@@H+](CCNC(=[NH2+])N[C@H]2CCOc3ccccc32)CC1 ZINC000262247176 528115156 /nfs/dbraw/zinc/11/51/56/528115156.db2.gz BFHDSXCLJZUEBZ-INIZCTEOSA-N 2 1 314.433 2.067 10 30 DEEEMP CC(C)[C@@H]1[N@@H+](C)C[C@@]12C[C@@H](O)[C@H]([NH2+]Cc1ccc(C#N)cc1)C2 ZINC000888097220 635540515 /nfs/dbraw/zinc/54/05/15/635540515.db2.gz FHFUNDWAQDRDSU-AKHDSKFASA-N 2 1 313.445 2.128 10 30 DEEEMP C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N(C)Cc1cccc(Cl)c1 ZINC000114087133 651893893 /nfs/dbraw/zinc/89/38/93/651893893.db2.gz DGMZKBAONKEVNG-HNNXBMFYSA-N 2 1 308.857 2.441 10 30 DEEEMP COc1ccc(OC)c(NC(=[NH2+])NCC[N@H+]2CCCC[C@@H]2C)c1 ZINC000104168182 684058832 /nfs/dbraw/zinc/05/88/32/684058832.db2.gz QBNJHUQAECRCJL-ZDUSSCGKSA-N 2 1 320.437 2.305 10 30 DEEEMP C[N@@H+](CCNC(=[NH2+])NCCc1cccs1)C1CCCCC1 ZINC000303905129 685239531 /nfs/dbraw/zinc/23/95/31/685239531.db2.gz VJCFXAQTOYQCFS-UHFFFAOYSA-N 2 1 308.495 2.459 10 30 DEEEMP N#Cc1ccsc1NC(=O)CC[N@@H+]1CCC[C@H](CC[NH3+])C1 ZINC000070170836 190866990 /nfs/dbraw/zinc/86/69/90/190866990.db2.gz KPLJCXXPNSBUEC-GFCCVEGCSA-N 2 1 306.435 2.009 10 30 DEEEMP CC(C)[C@H]([NH3+])CC[N@@H+](C)CCC(=O)Nc1sccc1C#N ZINC000156751471 197138033 /nfs/dbraw/zinc/13/80/33/197138033.db2.gz YAZHNJJQZLAAAG-CYBMUJFWSA-N 2 1 308.451 2.254 10 30 DEEEMP C=C(C)C[C@@H](C)C(=O)N(CC[NH+](C)C)C[C@H]1CCC[N@@H+]1CC ZINC000362298471 403940800 /nfs/dbraw/zinc/94/08/00/403940800.db2.gz BBDZQASMGARBGN-IAGOWNOFSA-N 2 1 309.498 2.463 10 30 DEEEMP C[NH+]=C(NCC(C)(C)SC)N[C@@H]1C[N@H+](C(C)C)C[C@H]1C ZINC000261959690 526413257 /nfs/dbraw/zinc/41/32/57/526413257.db2.gz JTQMCSKVUSUWIO-CHWSQXEVSA-N 2 1 300.516 2.022 10 30 DEEEMP CC1=CC[N@H+](CCNC(=[NH2+])N[C@@H]2CCOc3ccccc32)CC1 ZINC000262247179 528115531 /nfs/dbraw/zinc/11/55/31/528115531.db2.gz BFHDSXCLJZUEBZ-MRXNPFEDSA-N 2 1 314.433 2.067 10 30 DEEEMP CC1=CC[N@@H+](CCNC(=[NH2+])N[C@@H]2CCOc3ccccc32)CC1 ZINC000262247179 528115536 /nfs/dbraw/zinc/11/55/36/528115536.db2.gz BFHDSXCLJZUEBZ-MRXNPFEDSA-N 2 1 314.433 2.067 10 30 DEEEMP CC(C)[C@H]1[N@@H+](C)C[C@]12C[C@@H](O)[C@H]([NH2+]Cc1ccc(C#N)cc1)C2 ZINC000888097221 635540915 /nfs/dbraw/zinc/54/09/15/635540915.db2.gz FHFUNDWAQDRDSU-MKXGPGLRSA-N 2 1 313.445 2.128 10 30 DEEEMP COc1cc(C#N)ccc1C[N@H+](C)C[C@H]1CCc2[nH+]ccn2C1 ZINC000614779695 362460114 /nfs/dbraw/zinc/46/01/14/362460114.db2.gz FNIIMWWOQAUNKN-OAHLLOKOSA-N 2 1 310.401 2.458 10 30 DEEEMP COc1cc(C#N)ccc1C[N@@H+](C)C[C@H]1CCc2[nH+]ccn2C1 ZINC000614779695 362460118 /nfs/dbraw/zinc/46/01/18/362460118.db2.gz FNIIMWWOQAUNKN-OAHLLOKOSA-N 2 1 310.401 2.458 10 30 DEEEMP C[C@@H]1C[C@@H](N(C)CC(=O)N(C)C2(C#N)CCCCC2)CC[N@H+]1C ZINC000123965287 402156401 /nfs/dbraw/zinc/15/64/01/402156401.db2.gz MQYVFPZJHKPTSB-CVEARBPZSA-N 2 1 320.481 2.086 10 30 DEEEMP CCNC(NC[C@@H]1CCC[N@@H+](Cc2ccccc2)C1)=[NH+]CC ZINC000066243804 625057158 /nfs/dbraw/zinc/05/71/58/625057158.db2.gz ASQBFJVRLBJASQ-KRWDZBQOSA-N 2 1 302.466 2.474 10 30 DEEEMP C[NH+]=C(N[C@@H]1C[C@@H]1C)N[C@@H]1C[C@H](C)[N@@H+](Cc2ccccc2)C1 ZINC000262005285 636993813 /nfs/dbraw/zinc/99/38/13/636993813.db2.gz VLXWAEHXPUTXNL-XJNFMUPTSA-N 2 1 300.450 2.223 10 30 DEEEMP C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N(C)Cc1ccc(Cl)cc1 ZINC000114085482 651894407 /nfs/dbraw/zinc/89/44/07/651894407.db2.gz AZUVKWYNWIDLQI-HNNXBMFYSA-N 2 1 308.857 2.441 10 30 DEEEMP C[C@H](CNC(=[NH2+])NCCc1cccs1)[N@H+]1CCC[C@@H](C)C1 ZINC000303902945 685240156 /nfs/dbraw/zinc/24/01/56/685240156.db2.gz UIJKQHXFPIZRFH-ZIAGYGMSSA-N 2 1 308.495 2.315 10 30 DEEEMP C=CCN(CC=C)C(=O)C[N@H+]1CCC[C@H](n2cc[nH+]c2CC)C1 ZINC000105896364 194161791 /nfs/dbraw/zinc/16/17/91/194161791.db2.gz BTRIRFGFLKWLJZ-INIZCTEOSA-N 2 1 316.449 2.283 10 30 DEEEMP C=CCN(CC=C)C(=O)C[N@@H+]1CCC[C@H](n2cc[nH+]c2CC)C1 ZINC000105896364 194161794 /nfs/dbraw/zinc/16/17/94/194161794.db2.gz BTRIRFGFLKWLJZ-INIZCTEOSA-N 2 1 316.449 2.283 10 30 DEEEMP C[N@H+](Cc1ccc(C#CCCO)s1)CC1CC[NH+](C)CC1 ZINC000063121462 184271599 /nfs/dbraw/zinc/27/15/99/184271599.db2.gz NDECUQFGAHEQNS-UHFFFAOYSA-N 2 1 306.475 2.256 10 30 DEEEMP C=CCOc1ccccc1C[N@@H+](C)CCCN1CC[NH+](C)CC1 ZINC000349293094 404145707 /nfs/dbraw/zinc/14/57/07/404145707.db2.gz DPXCSNLMBSFPRK-UHFFFAOYSA-N 2 1 317.477 2.321 10 30 DEEEMP C=CC[NH+](CC=C)[C@H](CNC(=O)C[N@H+]1CC[C@@H](C)C1)C(C)C ZINC000573384306 406771821 /nfs/dbraw/zinc/77/18/21/406771821.db2.gz VRSZBRPJMQPPIA-IAGOWNOFSA-N 2 1 307.482 2.143 10 30 DEEEMP C[NH+]=C(NC[C@@H]1CC[N@H+](C2CC2)C1)N1C[C@@H]2CCCC[C@H]2C1 ZINC000261650081 526371709 /nfs/dbraw/zinc/37/17/09/526371709.db2.gz FBBSXXMBZHINDN-JYJNAYRXSA-N 2 1 304.482 2.168 10 30 DEEEMP COCC[N@H+]1CCC[C@@H]1CNC(=[NH2+])N[C@@H](C)CCCC(C)C ZINC000104192544 634595388 /nfs/dbraw/zinc/59/53/88/634595388.db2.gz PBHFOKFCYYFWME-JKSUJKDBSA-N 2 1 312.502 2.216 10 30 DEEEMP C[NH+]=C(NC[C@@]1(C)CCC[N@H+]1Cc1ccccc1)NC1CC1 ZINC000153557918 647509795 /nfs/dbraw/zinc/50/97/95/647509795.db2.gz IBBZXZYTBLHELX-GOSISDBHSA-N 2 1 300.450 2.369 10 30 DEEEMP CC(C)C[NH+]1CCC([NH2+]Cc2cnc3ccc(C#N)cn23)CC1 ZINC000123253883 402118068 /nfs/dbraw/zinc/11/80/68/402118068.db2.gz VHUWHQSRDIWCCI-UHFFFAOYSA-N 2 1 311.433 2.416 10 30 DEEEMP C[NH+]=C(NC[C@H]1CCC[N@H+]1C)NC[C@@H]1CCCO[C@@H]1C(C)(C)C ZINC000262574784 526377829 /nfs/dbraw/zinc/37/78/29/526377829.db2.gz ZWJXUFQTOFNOPX-XHSDSOJGSA-N 2 1 324.513 2.087 10 30 DEEEMP