smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)[C@H](O)C[NH+]1CCN(C(=O)c2cnc[nH]2)CC1 ZINC000095950203 185039215 /nfs/dbraw/zinc/03/92/15/185039215.db2.gz CJKVDWFCQUUFJA-GFCCVEGCSA-N 1 2 280.372 0.575 50 0 CCAALO C[C@H](CNC(=O)Nc1ccc(=O)n(C)c1)[NH+]1CCOCC1 ZINC000095954517 185041846 /nfs/dbraw/zinc/04/18/46/185041846.db2.gz DUPPNXHOBKPIOK-LLVKDONJSA-N 1 2 294.355 0.228 50 0 CCAALO COc1coc(CN2CCc3[nH+]c[nH]c3C2)cc1=O ZINC000095367665 349603952 /nfs/dbraw/zinc/60/39/52/349603952.db2.gz KKEQDFLMXUEDIU-UHFFFAOYSA-N 1 2 261.281 0.930 50 0 CCAALO Cc1cc(C)n2c(nnc2C(=O)N2CCc3[nH]c[nH+]c3C2)n1 ZINC000095369879 349604054 /nfs/dbraw/zinc/60/40/54/349604054.db2.gz CAHOJYATGIXIQR-UHFFFAOYSA-N 1 2 297.322 0.663 50 0 CCAALO Cc1cc(C)n2c(nnc2C(=O)N2CCc3[nH+]c[nH]c3C2)n1 ZINC000095369879 349604056 /nfs/dbraw/zinc/60/40/56/349604056.db2.gz CAHOJYATGIXIQR-UHFFFAOYSA-N 1 2 297.322 0.663 50 0 CCAALO NC(=O)c1cc([C@H]2CCC[N@H+](Cc3ncc[nH]3)C2)n[nH]1 ZINC000095402717 349608077 /nfs/dbraw/zinc/60/80/77/349608077.db2.gz KTIONNBCWTZHTP-VIFPVBQESA-N 1 2 274.328 0.611 50 0 CCAALO NC(=O)c1cc([C@H]2CCC[N@@H+](Cc3ncc[nH]3)C2)n[nH]1 ZINC000095402717 349608080 /nfs/dbraw/zinc/60/80/80/349608080.db2.gz KTIONNBCWTZHTP-VIFPVBQESA-N 1 2 274.328 0.611 50 0 CCAALO C[C@@H](C[S@@](C)=O)[N@H+](C)Cc1cc(=O)n2ccsc2n1 ZINC000097109129 349629257 /nfs/dbraw/zinc/62/92/57/349629257.db2.gz IIIIQEFQIJMOSN-UGZDLDLSSA-N 1 2 299.421 0.955 50 0 CCAALO C[C@@H](C[S@@](C)=O)[N@@H+](C)Cc1cc(=O)n2ccsc2n1 ZINC000097109129 349629259 /nfs/dbraw/zinc/62/92/59/349629259.db2.gz IIIIQEFQIJMOSN-UGZDLDLSSA-N 1 2 299.421 0.955 50 0 CCAALO Cc1nn(C)c(C)c1C(=O)O[C@H](C)C[NH+]1CCOCC1 ZINC000097372400 349638834 /nfs/dbraw/zinc/63/88/34/349638834.db2.gz XZOKVZRQVHGBMB-SNVBAGLBSA-N 1 2 281.356 0.914 50 0 CCAALO CCCn1ncc(C[N@@H+]2CCO[C@@H](C(N)=O)C2)c1C ZINC000097696393 349646864 /nfs/dbraw/zinc/64/68/64/349646864.db2.gz IGNKRIOFEHJEBX-GFCCVEGCSA-N 1 2 266.345 0.288 50 0 CCAALO CCCn1ncc(C[N@H+]2CCO[C@@H](C(N)=O)C2)c1C ZINC000097696393 349646870 /nfs/dbraw/zinc/64/68/70/349646870.db2.gz IGNKRIOFEHJEBX-GFCCVEGCSA-N 1 2 266.345 0.288 50 0 CCAALO CC[C@H](C)N(CCO)c1nc(C)[nH+]c(N(C)C)n1 ZINC000253427296 352535911 /nfs/dbraw/zinc/53/59/11/352535911.db2.gz POJFVDOUOYDNTH-VIFPVBQESA-N 1 2 253.350 0.843 50 0 CCAALO CC[C@H](C)N(CCO)c1nc(N(C)C)nc(C)[nH+]1 ZINC000253427296 352535914 /nfs/dbraw/zinc/53/59/14/352535914.db2.gz POJFVDOUOYDNTH-VIFPVBQESA-N 1 2 253.350 0.843 50 0 CCAALO CN(C)c1ccc(NC(=O)C[C@H]2[NH2+]CCNC2=O)cc1 ZINC000004058318 347989228 /nfs/dbraw/zinc/98/92/28/347989228.db2.gz ANMRNOVAOGDAQN-GFCCVEGCSA-N 1 2 276.340 0.169 50 0 CCAALO CCOc1ccc(NC(=O)C[C@H]2[NH2+]CCNC2=O)cc1 ZINC000004196918 347991343 /nfs/dbraw/zinc/99/13/43/347991343.db2.gz NDZSXLUYOGYJKM-GFCCVEGCSA-N 1 2 277.324 0.502 50 0 CCAALO O=C(C[C@H]1[NH2+]CCNC1=O)Nc1ccc(OC(F)F)cc1 ZINC000004539080 347997153 /nfs/dbraw/zinc/99/71/53/347997153.db2.gz AIFVSVPCLDHRHG-SNVBAGLBSA-N 1 2 299.277 0.705 50 0 CCAALO COc1ccccc1N1CC[NH+](CC(=O)NC(N)=O)CC1 ZINC000012543107 348019734 /nfs/dbraw/zinc/01/97/34/348019734.db2.gz STNWBYBJTHDOIN-UHFFFAOYSA-N 1 2 292.339 0.012 50 0 CCAALO O=C(CN1CC[NH+](CCO)CC1)c1c[nH]c2ccccc12 ZINC000019707002 348067338 /nfs/dbraw/zinc/06/73/38/348067338.db2.gz HBRBJDBIKWCFSL-UHFFFAOYSA-N 1 2 287.363 0.961 50 0 CCAALO COC(=O)[C@@H]1C[C@@H](Oc2ccccc2OC)C[NH2+]1 ZINC000019735804 348067992 /nfs/dbraw/zinc/06/79/92/348067992.db2.gz AXXPCKLMQBDHFL-ZJUUUORDSA-N 1 2 251.282 0.978 50 0 CCAALO O[C@@H](COc1ccc2c(c1)OCO2)C[NH+]1CCOCC1 ZINC000019790658 348070072 /nfs/dbraw/zinc/07/00/72/348070072.db2.gz LDZNOWMXOFBXNJ-LLVKDONJSA-N 1 2 281.308 0.487 50 0 CCAALO O=C1CS[C@@H](c2cccnc2)N1CC[NH+]1CCOCC1 ZINC000019898649 348073140 /nfs/dbraw/zinc/07/31/40/348073140.db2.gz YFKHOOZCCQGMGC-AWEZNQCLSA-N 1 2 293.392 0.988 50 0 CCAALO Cc1ccccc1CCNC(=O)C[N@@H+](CC(N)=O)C(C)C ZINC000031345865 348124779 /nfs/dbraw/zinc/12/47/79/348124779.db2.gz PLNYFPZTABVTNY-UHFFFAOYSA-N 1 2 291.395 0.849 50 0 CCAALO Cc1ccccc1CCNC(=O)C[N@H+](CC(N)=O)C(C)C ZINC000031345865 348124780 /nfs/dbraw/zinc/12/47/80/348124780.db2.gz PLNYFPZTABVTNY-UHFFFAOYSA-N 1 2 291.395 0.849 50 0 CCAALO CCOC(=O)OCC[NH+]1CCN(C(=O)OCC)CC1 ZINC000032209678 348132269 /nfs/dbraw/zinc/13/22/69/348132269.db2.gz WLXLATSPCRJIGC-UHFFFAOYSA-N 1 2 274.317 0.934 50 0 CCAALO O=C(c1ccc(F)cc1F)N1CC[NH+](CCO)CC1 ZINC000035107010 348156222 /nfs/dbraw/zinc/15/62/22/348156222.db2.gz MJTOFUMWYINCJB-UHFFFAOYSA-N 1 2 270.279 0.715 50 0 CCAALO COC(=O)NC(=O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000035362428 348158957 /nfs/dbraw/zinc/15/89/57/348158957.db2.gz WFFKVFUJSVVZEQ-UHFFFAOYSA-N 1 2 277.324 0.691 50 0 CCAALO C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 ZINC000037040552 348182047 /nfs/dbraw/zinc/18/20/47/348182047.db2.gz WZUFGXNLRGLGKS-UHFFFAOYSA-N 1 2 276.308 0.901 50 0 CCAALO Cc1cc(C(=O)NCC[NH+]2C[C@@H](C)O[C@H](C)C2)no1 ZINC000042031905 348265059 /nfs/dbraw/zinc/26/50/59/348265059.db2.gz VFTPHVQIYZOMIP-GHMZBOCLSA-N 1 2 267.329 0.822 50 0 CCAALO NC(=O)c1ccnc(N2CC[NH+](Cc3cccnc3)CC2)c1 ZINC000064337617 348698610 /nfs/dbraw/zinc/69/86/10/348698610.db2.gz CNBUELOIAXIBJU-UHFFFAOYSA-N 1 2 297.362 0.898 50 0 CCAALO CC[C@H]1CN(c2cc(NCCO)[nH+]cn2)CC[C@@]1(C)O ZINC000067757194 348784071 /nfs/dbraw/zinc/78/40/71/348784071.db2.gz RAPLFCFARRTCTI-SMDDNHRTSA-N 1 2 280.372 0.868 50 0 CCAALO CC[C@H]1CN(c2cc(NCCO)nc[nH+]2)CC[C@@]1(C)O ZINC000067757194 348784072 /nfs/dbraw/zinc/78/40/72/348784072.db2.gz RAPLFCFARRTCTI-SMDDNHRTSA-N 1 2 280.372 0.868 50 0 CCAALO C[NH+](C)[C@H](CNCc1nnnn1C1CC1)c1ccco1 ZINC000069161909 348835530 /nfs/dbraw/zinc/83/55/30/348835530.db2.gz CJOMFVPRLHDSLR-LLVKDONJSA-N 1 2 276.344 0.994 50 0 CCAALO Cc1cccc(C[N@H+](CCO)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000069814787 348862066 /nfs/dbraw/zinc/86/20/66/348862066.db2.gz JAHATBKFEOJVSG-CQSZACIVSA-N 1 2 283.393 0.976 50 0 CCAALO Cc1cccc(C[N@@H+](CCO)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000069814787 348862069 /nfs/dbraw/zinc/86/20/69/348862069.db2.gz JAHATBKFEOJVSG-CQSZACIVSA-N 1 2 283.393 0.976 50 0 CCAALO C[C@H](C(=O)NC[C@H]1CCCO1)[N@@H+]1CCc2cncnc2C1 ZINC000069917693 348866303 /nfs/dbraw/zinc/86/63/03/348866303.db2.gz URKWXYQSXIXENB-DGCLKSJQSA-N 1 2 290.367 0.518 50 0 CCAALO C[C@H](C(=O)NC[C@H]1CCCO1)[N@H+]1CCc2cncnc2C1 ZINC000069917693 348866307 /nfs/dbraw/zinc/86/63/07/348866307.db2.gz URKWXYQSXIXENB-DGCLKSJQSA-N 1 2 290.367 0.518 50 0 CCAALO O=S(=O)(Nc1cnn(C2CC[NH2+]CC2)c1)C(F)F ZINC000070443073 348889702 /nfs/dbraw/zinc/88/97/02/348889702.db2.gz OPQMKSSGDVYOLR-UHFFFAOYSA-N 1 2 280.300 0.772 50 0 CCAALO Cc1nc([C@@H]2CCC[N@@H+]2CCCN2C(=O)CNC2=O)no1 ZINC000075573120 349038500 /nfs/dbraw/zinc/03/85/00/349038500.db2.gz WELASBTXELOPJT-JTQLQIEISA-N 1 2 293.327 0.457 50 0 CCAALO Cc1nc([C@@H]2CCC[N@H+]2CCCN2C(=O)CNC2=O)no1 ZINC000075573120 349038503 /nfs/dbraw/zinc/03/85/03/349038503.db2.gz WELASBTXELOPJT-JTQLQIEISA-N 1 2 293.327 0.457 50 0 CCAALO Cn1cc[nH+]c1C[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000084331602 349319760 /nfs/dbraw/zinc/31/97/60/349319760.db2.gz LQABHDVFZBRHQO-JTQLQIEISA-N 1 2 257.359 0.634 50 0 CCAALO Cn1cc[nH+]c1C[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000084331604 349319925 /nfs/dbraw/zinc/31/99/25/349319925.db2.gz LQABHDVFZBRHQO-SNVBAGLBSA-N 1 2 257.359 0.634 50 0 CCAALO CC(C)N1C(=O)N[C@@]2(CC[N@H+](Cc3ccno3)C2)C1=O ZINC000089869856 349409551 /nfs/dbraw/zinc/40/95/51/349409551.db2.gz DIWOAIWYBBHVTO-CYBMUJFWSA-N 1 2 278.312 0.579 50 0 CCAALO CC(C)N1C(=O)N[C@@]2(CC[N@@H+](Cc3ccno3)C2)C1=O ZINC000089869856 349409554 /nfs/dbraw/zinc/40/95/54/349409554.db2.gz DIWOAIWYBBHVTO-CYBMUJFWSA-N 1 2 278.312 0.579 50 0 CCAALO C[C@H](Cn1cc[nH+]c1)NC(=O)N[C@@H](C)c1nncn1C ZINC000089904422 349412216 /nfs/dbraw/zinc/41/22/16/349412216.db2.gz WJJLDQAASMNAFE-ZJUUUORDSA-N 1 2 277.332 0.461 50 0 CCAALO CC[C@H](CO)[NH+]1CCN(S(=O)(=O)CCCF)CC1 ZINC000089943526 349415911 /nfs/dbraw/zinc/41/59/11/349415911.db2.gz PBRKCNBHUVMGBN-LLVKDONJSA-N 1 2 282.381 0.064 50 0 CCAALO COc1cccc(C[N@H+]2CCc3nn(C)c(=O)n3CC2)n1 ZINC000169790063 350840564 /nfs/dbraw/zinc/84/05/64/350840564.db2.gz MPLWKOJTLYUGRA-UHFFFAOYSA-N 1 2 289.339 0.044 50 0 CCAALO COc1cccc(C[N@@H+]2CCc3nn(C)c(=O)n3CC2)n1 ZINC000169790063 350840569 /nfs/dbraw/zinc/84/05/69/350840569.db2.gz MPLWKOJTLYUGRA-UHFFFAOYSA-N 1 2 289.339 0.044 50 0 CCAALO C[NH+](C)CC(=O)NCCc1nnc(-c2ccccc2)[nH]1 ZINC000189783321 351701632 /nfs/dbraw/zinc/70/16/32/351701632.db2.gz WFDODLOCNOPMKI-UHFFFAOYSA-N 1 2 273.340 0.692 50 0 CCAALO COC(=O)[C@H]1C[C@H](O)C[N@@H+]1CCc1csc(C)n1 ZINC000195578115 351919941 /nfs/dbraw/zinc/91/99/41/351919941.db2.gz CRAXNGJSWKKUNJ-WDEREUQCSA-N 1 2 270.354 0.602 50 0 CCAALO COC(=O)[C@H]1C[C@H](O)C[N@H+]1CCc1csc(C)n1 ZINC000195578115 351919945 /nfs/dbraw/zinc/91/99/45/351919945.db2.gz CRAXNGJSWKKUNJ-WDEREUQCSA-N 1 2 270.354 0.602 50 0 CCAALO COCCn1ccnc1C[N@H+]1C[C@H]2CC[C@@H](C1)N(C)C2=O ZINC000214989040 351934136 /nfs/dbraw/zinc/93/41/36/351934136.db2.gz XUTDTKZLKOZLAO-OLZOCXBDSA-N 1 2 292.383 0.582 50 0 CCAALO COCCn1ccnc1C[N@@H+]1C[C@H]2CC[C@@H](C1)N(C)C2=O ZINC000214989040 351934138 /nfs/dbraw/zinc/93/41/38/351934138.db2.gz XUTDTKZLKOZLAO-OLZOCXBDSA-N 1 2 292.383 0.582 50 0 CCAALO COCCn1cc[nH+]c1CN1C[C@H]2CC[C@@H](C1)N(C)C2=O ZINC000214989040 351934142 /nfs/dbraw/zinc/93/41/42/351934142.db2.gz XUTDTKZLKOZLAO-OLZOCXBDSA-N 1 2 292.383 0.582 50 0 CCAALO CSCC[C@@H](O)C(=O)N(C)Cc1[nH]cc(C)[nH+]1 ZINC000217117713 351945457 /nfs/dbraw/zinc/94/54/57/351945457.db2.gz QGLDQSOUMIPDQU-SECBINFHSA-N 1 2 257.359 0.791 50 0 CCAALO C/C(=C\c1ccccc1)C[NH+]1CCN(S(N)(=O)=O)CC1 ZINC000221698922 351979906 /nfs/dbraw/zinc/97/99/06/351979906.db2.gz ZWUOTBSAKVLWPY-ACCUITESSA-N 1 2 295.408 0.911 50 0 CCAALO Cn1cc([C@@H](NC(=O)Cc2c[nH]c[nH+]2)[C@H]2C[C@@H](O)C2)cn1 ZINC000244899797 352315613 /nfs/dbraw/zinc/31/56/13/352315613.db2.gz ZQHMCDODNAQYPI-BHYNMZESSA-N 1 2 289.339 0.314 50 0 CCAALO Cn1cc([C@@H](NC(=O)Cc2c[nH+]c[nH]2)[C@H]2C[C@@H](O)C2)cn1 ZINC000244899797 352315614 /nfs/dbraw/zinc/31/56/14/352315614.db2.gz ZQHMCDODNAQYPI-BHYNMZESSA-N 1 2 289.339 0.314 50 0 CCAALO Cc1nn(C)c(C)c1-c1cc(C(=O)N2CC[NH2+]CC2)n[nH]1 ZINC000237722831 352280660 /nfs/dbraw/zinc/28/06/60/352280660.db2.gz RVOKJOAXEQORGZ-UHFFFAOYSA-N 1 2 288.355 0.472 50 0 CCAALO COCCN1CC[N@@H+]([C@H](C)C(=O)N2CCCC2)C[C@H]1C ZINC000252474518 352514663 /nfs/dbraw/zinc/51/46/63/352514663.db2.gz GYTGFTDAFIYKHN-ZIAGYGMSSA-N 1 2 283.416 0.650 50 0 CCAALO COCCN1CC[N@H+]([C@H](C)C(=O)N2CCCC2)C[C@H]1C ZINC000252474518 352514665 /nfs/dbraw/zinc/51/46/65/352514665.db2.gz GYTGFTDAFIYKHN-ZIAGYGMSSA-N 1 2 283.416 0.650 50 0 CCAALO C[N@H+](CC(=O)N1CCOCC1)Cc1[nH]nc2c1CCC2 ZINC000252495648 352517198 /nfs/dbraw/zinc/51/71/98/352517198.db2.gz OUYUQGDDMFPLSP-UHFFFAOYSA-N 1 2 278.356 0.189 50 0 CCAALO C[N@@H+](CC(=O)N1CCOCC1)Cc1[nH]nc2c1CCC2 ZINC000252495648 352517200 /nfs/dbraw/zinc/51/72/00/352517200.db2.gz OUYUQGDDMFPLSP-UHFFFAOYSA-N 1 2 278.356 0.189 50 0 CCAALO COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2OC)C[NH2+]1 ZINC000299766688 354049768 /nfs/dbraw/zinc/04/97/68/354049768.db2.gz FVGYJPCOKCAZDK-KOLCDFICSA-N 1 2 278.308 0.329 50 0 CCAALO O=C(CCCn1cc[nH+]c1)N1CCc2c(=O)[nH]cnc2C1 ZINC000299777884 354050353 /nfs/dbraw/zinc/05/03/53/354050353.db2.gz ODCYPVMGTRQUPE-UHFFFAOYSA-N 1 2 287.323 0.744 50 0 CCAALO COC(=O)[C@@H]1C[C@H](NC(=O)c2cccc(OC)c2)C[NH2+]1 ZINC000299775774 354050426 /nfs/dbraw/zinc/05/04/26/354050426.db2.gz KGKANTOPCVJDEV-JQWIXIFHSA-N 1 2 278.308 0.329 50 0 CCAALO c1c[nH+]c(CN2CC[C@H]3[C@H](C2)OCc2cnnn23)[nH]1 ZINC000299776449 354050520 /nfs/dbraw/zinc/05/05/20/354050520.db2.gz KVZZQKCQPFGQPQ-QWRGUYRKSA-N 1 2 260.301 0.347 50 0 CCAALO COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc(Cl)c2)C[NH2+]1 ZINC000299788345 354052590 /nfs/dbraw/zinc/05/25/90/354052590.db2.gz UOMOMYCPAZNKLE-MNOVXSKESA-N 1 2 282.727 0.973 50 0 CCAALO CCO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)c1[nH]nc(C)c1Cl ZINC000584889420 359229439 /nfs/dbraw/zinc/22/94/39/359229439.db2.gz OZFBLJZDNQDOJQ-IUCAKERBSA-N 1 2 286.763 0.820 50 0 CCAALO CCO[C@H]1C[N@@H+](C)C[C@@H]1NC(=O)c1[nH]nc(C)c1Cl ZINC000584889420 359229440 /nfs/dbraw/zinc/22/94/40/359229440.db2.gz OZFBLJZDNQDOJQ-IUCAKERBSA-N 1 2 286.763 0.820 50 0 CCAALO C[N@H+](CC(=O)NCc1n[nH]c(=O)[nH]1)Cc1ccc(F)cc1 ZINC000584889790 359229505 /nfs/dbraw/zinc/22/95/05/359229505.db2.gz JDAWTJHIBWOQCJ-UHFFFAOYSA-N 1 2 293.302 0.398 50 0 CCAALO C[N@@H+](CC(=O)NCc1n[nH]c(=O)[nH]1)Cc1ccc(F)cc1 ZINC000584889790 359229506 /nfs/dbraw/zinc/22/95/06/359229506.db2.gz JDAWTJHIBWOQCJ-UHFFFAOYSA-N 1 2 293.302 0.398 50 0 CCAALO O=C(Nc1cccc(F)c1)N[C@H](CO)C[NH+]1CCOCC1 ZINC000585136975 359251694 /nfs/dbraw/zinc/25/16/94/359251694.db2.gz ASPQRZPDGUMKHK-ZDUSSCGKSA-N 1 2 297.330 0.640 50 0 CCAALO C[C@H](c1ccncn1)[N@H+](C)Cc1cc(=O)n2[nH]cnc2n1 ZINC000334159575 206120849 /nfs/dbraw/zinc/12/08/49/206120849.db2.gz CKCBZFNDMHRZMB-SECBINFHSA-N 1 2 285.311 0.401 50 0 CCAALO C[C@H](c1ccncn1)[N@@H+](C)Cc1cc(=O)n2[nH]cnc2n1 ZINC000334159575 206120852 /nfs/dbraw/zinc/12/08/52/206120852.db2.gz CKCBZFNDMHRZMB-SECBINFHSA-N 1 2 285.311 0.401 50 0 CCAALO C[C@@H]1NC(=S)N(Cc2ccc(-n3cc[nH+]c3)nc2)C1=O ZINC000012535610 388785470 /nfs/dbraw/zinc/78/54/70/388785470.db2.gz ZWSQMBNALOAFPG-VIFPVBQESA-N 1 2 287.348 0.873 50 0 CCAALO O=S1(=O)CC[C@H]([NH+]2CCN(c3ccccc3)CC2)C1 ZINC000015084358 388789214 /nfs/dbraw/zinc/78/92/14/388789214.db2.gz CFZMSCSORUFMQZ-AWEZNQCLSA-N 1 2 280.393 0.996 50 0 CCAALO CCC[C@@H](C)NC(=O)C[N@@H+]1CCC[C@@H]1C(=O)N(C)C ZINC000032851150 388833926 /nfs/dbraw/zinc/83/39/26/388833926.db2.gz PLLCIVRVHHOVMI-VXGBXAGGSA-N 1 2 269.389 0.844 50 0 CCAALO CCC[C@@H](C)NC(=O)C[N@H+]1CCC[C@@H]1C(=O)N(C)C ZINC000032851150 388833932 /nfs/dbraw/zinc/83/39/32/388833932.db2.gz PLLCIVRVHHOVMI-VXGBXAGGSA-N 1 2 269.389 0.844 50 0 CCAALO Cc1cc(C(=O)N[C@@H](C)C[NH+]2CCOCC2)no1 ZINC000046888943 388878170 /nfs/dbraw/zinc/87/81/70/388878170.db2.gz RBLVAVNFKGAOQT-VIFPVBQESA-N 1 2 253.302 0.434 50 0 CCAALO C[C@@H]1[C@H](C)S(=O)(=O)CCN1C(=O)CCCn1cc[nH+]c1 ZINC000096412800 389060337 /nfs/dbraw/zinc/06/03/37/389060337.db2.gz ONFJYHZBPDLIRT-NEPJUHHUSA-N 1 2 299.396 0.697 50 0 CCAALO C[C@@H]1[C@H](C)N(C(=O)CCCn2cc[nH+]c2)CCS1(=O)=O ZINC000096412803 389060578 /nfs/dbraw/zinc/06/05/78/389060578.db2.gz ONFJYHZBPDLIRT-NWDGAFQWSA-N 1 2 299.396 0.697 50 0 CCAALO COC(=O)[C@H]1C[N@H+](Cc2cnn(C)c2)C[C@@H](C)O1 ZINC000095965854 389043451 /nfs/dbraw/zinc/04/34/51/389043451.db2.gz RJKABVYFYGFKPE-MWLCHTKSSA-N 1 2 253.302 0.182 50 0 CCAALO COC(=O)[C@H]1C[N@@H+](Cc2cnn(C)c2)C[C@@H](C)O1 ZINC000095965854 389043456 /nfs/dbraw/zinc/04/34/56/389043456.db2.gz RJKABVYFYGFKPE-MWLCHTKSSA-N 1 2 253.302 0.182 50 0 CCAALO Cc1noc(C)c1S(=O)(=O)N1CC(n2cc[nH+]c2)C1 ZINC000409420617 389377626 /nfs/dbraw/zinc/37/76/26/389377626.db2.gz VGQWCPZHFCVUHH-UHFFFAOYSA-N 1 2 282.325 0.734 50 0 CCAALO O=S(=O)(C1CC1)N1CCC[N@H+](Cc2ccno2)CC1 ZINC000374820852 389610671 /nfs/dbraw/zinc/61/06/71/389610671.db2.gz 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CCAALO CN1CCN(C(=O)[C@H]2C[N@@H+](C)CCO2)c2ccccc21 ZINC000081386946 544483283 /nfs/dbraw/zinc/48/32/83/544483283.db2.gz QMVXKIRUCJLWLD-CQSZACIVSA-N 1 2 275.352 0.800 50 0 CCAALO C[C@@H](C(=O)NC1CC1)[NH+]1CCN(Cc2cncnc2)CC1 ZINC000123289016 544584261 /nfs/dbraw/zinc/58/42/61/544584261.db2.gz GWDHWKANSTZIAQ-LBPRGKRZSA-N 1 2 289.383 0.261 50 0 CCAALO CS(=O)(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000048442054 260199622 /nfs/dbraw/zinc/19/96/22/260199622.db2.gz AIXSRJCSKTYHIZ-UHFFFAOYSA-N 1 2 284.381 0.568 50 0 CCAALO Cc1ccc2nc(N3CC[NH+](C)CC3)c(C=O)c(=O)n2c1 ZINC000004898013 281157129 /nfs/dbraw/zinc/15/71/29/281157129.db2.gz DFCILDZWKMPHIM-UHFFFAOYSA-N 1 2 286.335 0.567 50 0 CCAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)c1ccc(=O)n(C)n1)C2 ZINC000065462469 281536633 /nfs/dbraw/zinc/53/66/33/281536633.db2.gz VEVXHSJNTCQGJW-JTQLQIEISA-N 1 2 287.323 0.030 50 0 CCAALO CNC(=O)C[NH+](CC(=O)NC)CC(C)(C)c1ccccc1 ZINC000047614403 290421101 /nfs/dbraw/zinc/42/11/01/290421101.db2.gz ZOYCSZIMZMZDLD-UHFFFAOYSA-N 1 2 291.395 0.758 50 0 CCAALO CC(C)[C@@H](NC(=O)CCn1cnnn1)c1[nH+]ccn1C ZINC000534634139 328332857 /nfs/dbraw/zinc/33/28/57/328332857.db2.gz ZWOOIIUYGKWYJW-LLVKDONJSA-N 1 2 277.332 0.310 50 0 CCAALO Cn1cnc(S(=O)(=O)N[C@@H](c2[nH+]ccn2C)C2CC2)c1 ZINC000534637045 328334348 /nfs/dbraw/zinc/33/43/48/328334348.db2.gz HKCPJVWSIVMYOV-LLVKDONJSA-N 1 2 295.368 0.583 50 0 CCAALO CCC[C@@H](NC(=O)CCn1cnnn1)c1[nH+]ccn1C ZINC000534663987 328351465 /nfs/dbraw/zinc/35/14/65/328351465.db2.gz NNKKFHMNTPOGKO-SNVBAGLBSA-N 1 2 277.332 0.454 50 0 CCAALO Cc1nonc1C[N@H+]1C[C@H]2CCC[C@@H](C1)N(C)C2=O ZINC000670440195 545235204 /nfs/dbraw/zinc/23/52/04/545235204.db2.gz ZOOIGRVVOBENCR-MNOVXSKESA-N 1 2 264.329 0.821 50 0 CCAALO Cc1nonc1C[N@@H+]1C[C@H]2CCC[C@@H](C1)N(C)C2=O ZINC000670440195 545235205 /nfs/dbraw/zinc/23/52/05/545235205.db2.gz ZOOIGRVVOBENCR-MNOVXSKESA-N 1 2 264.329 0.821 50 0 CCAALO C[C@@H](C(=O)NC1CCS(=O)(=O)CC1)[NH+]1CCCC1 ZINC000670450308 545235903 /nfs/dbraw/zinc/23/59/03/545235903.db2.gz 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ZINC000095366832 349604069 /nfs/dbraw/zinc/60/40/69/349604069.db2.gz RTTKXCAERCNTIJ-UHFFFAOYSA-N 1 2 288.355 0.868 50 0 CCAALO CCCS(=O)(=O)N1CC[NH+](C[C@H](O)C2CC2)CC1 ZINC000095399853 349608105 /nfs/dbraw/zinc/60/81/05/349608105.db2.gz XXBFOKCCKRAPGQ-LBPRGKRZSA-N 1 2 276.402 0.115 50 0 CCAALO CCOCC(=O)N1CCN(c2cc[nH+]c(C)n2)CC1 ZINC000097115748 349628804 /nfs/dbraw/zinc/62/88/04/349628804.db2.gz VQSLQXADHVUFRO-UHFFFAOYSA-N 1 2 264.329 0.470 50 0 CCAALO C[C@H](C[S@@](C)=O)[N@H+](C)Cc1cc(=O)n2ccsc2n1 ZINC000097109130 349629205 /nfs/dbraw/zinc/62/92/05/349629205.db2.gz IIIIQEFQIJMOSN-HOGDKLEQSA-N 1 2 299.421 0.955 50 0 CCAALO C[C@H](C[S@@](C)=O)[N@@H+](C)Cc1cc(=O)n2ccsc2n1 ZINC000097109130 349629210 /nfs/dbraw/zinc/62/92/10/349629210.db2.gz IIIIQEFQIJMOSN-HOGDKLEQSA-N 1 2 299.421 0.955 50 0 CCAALO CN(CCc1ccncc1)c1[nH+]cnc2c1cnn2CCO ZINC000097199863 349633094 /nfs/dbraw/zinc/63/30/94/349633094.db2.gz QLMUEBHVESOXEL-UHFFFAOYSA-N 1 2 298.350 0.893 50 0 CCAALO O=C([C@@H]1CCOC1)N1CC[NH+](Cc2ccco2)CC1 ZINC000097797540 349647768 /nfs/dbraw/zinc/64/77/68/349647768.db2.gz RHFJEQRNNLZZGH-GFCCVEGCSA-N 1 2 264.325 0.960 50 0 CCAALO COCCc1noc(CN(C)Cc2[nH]cc[nH+]2)n1 ZINC000097831215 349649404 /nfs/dbraw/zinc/64/94/04/349649404.db2.gz QMFBZLMUKOZBGV-UHFFFAOYSA-N 1 2 251.290 0.614 50 0 CCAALO CCc1ccccc1C(=O)NC[C@H](O)C[NH+]1CCOCC1 ZINC000096485332 529567984 /nfs/dbraw/zinc/56/79/84/529567984.db2.gz SEDVLHFGSYYQGL-AWEZNQCLSA-N 1 2 292.379 0.672 50 0 CCAALO Nc1nc2nc[nH]c2c(N2CCN(c3cccc[nH+]3)CC2)n1 ZINC000009421395 136378730 /nfs/dbraw/zinc/37/87/30/136378730.db2.gz PCAUNUAXCWHRFI-UHFFFAOYSA-N 1 2 296.338 0.657 50 0 CCAALO Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)cc[nH+]1 ZINC000000056465 347937236 /nfs/dbraw/zinc/93/72/36/347937236.db2.gz QOAXQANKSMHFKJ-UHFFFAOYSA-N 1 2 265.298 0.450 50 0 in-vivo CCAALO O=c1cnnc(N2CC[NH+](Cc3ccccc3)CC2)[nH]1 ZINC000008770437 348013020 /nfs/dbraw/zinc/01/30/20/348013020.db2.gz WXPIPLUNYSBFBR-UHFFFAOYSA-N 1 2 271.324 0.899 50 0 CCAALO C[C@H](C(=O)NC(N)=O)[NH+]1CCN(c2ccccc2F)CC1 ZINC000012550228 348019393 /nfs/dbraw/zinc/01/93/93/348019393.db2.gz ACLXNOKQAZJNHU-SNVBAGLBSA-N 1 2 294.330 0.531 50 0 CCAALO O=C(NCC[NH+]1CCOCC1)[C@H]1COc2ccccc2O1 ZINC000019782470 348070087 /nfs/dbraw/zinc/07/00/87/348070087.db2.gz HVBJSLGYFGKQCI-CQSZACIVSA-N 1 2 292.335 0.275 50 0 CCAALO COC(=O)c1ccc(C[N@@H+]2CCN(C)[C@@H](CCO)C2)cc1 ZINC000019838181 348071827 /nfs/dbraw/zinc/07/18/27/348071827.db2.gz LXSBCRVLWWPZGJ-HNNXBMFYSA-N 1 2 292.379 0.972 50 0 CCAALO COC(=O)c1ccc(C[N@H+]2CCN(C)[C@@H](CCO)C2)cc1 ZINC000019838181 348071832 /nfs/dbraw/zinc/07/18/32/348071832.db2.gz LXSBCRVLWWPZGJ-HNNXBMFYSA-N 1 2 292.379 0.972 50 0 CCAALO C[C@H]1NC(=O)[C@H]2C[N@H+](Cc3ccccc3F)CCN2C1=O ZINC000014749334 348036835 /nfs/dbraw/zinc/03/68/35/348036835.db2.gz BMDKDOSUUGUXQC-ZWNOBZJWSA-N 1 2 291.326 0.357 50 0 CCAALO C[C@H]1NC(=O)[C@H]2C[N@@H+](Cc3ccccc3F)CCN2C1=O ZINC000014749334 348036839 /nfs/dbraw/zinc/03/68/39/348036839.db2.gz BMDKDOSUUGUXQC-ZWNOBZJWSA-N 1 2 291.326 0.357 50 0 CCAALO Cc1cc(NC(=O)[C@@H](C)[NH+]2CCC(O)CC2)no1 ZINC000016338530 348046212 /nfs/dbraw/zinc/04/62/12/348046212.db2.gz QNRMELOCXDWCGL-SECBINFHSA-N 1 2 253.302 0.767 50 0 CCAALO C[C@H]1CCCC[N@@H+]1CC(=O)N[C@]1(C)CCS(=O)(=O)C1 ZINC000036412986 348167870 /nfs/dbraw/zinc/16/78/70/348167870.db2.gz NIXDNGIPPZSJIG-WCQYABFASA-N 1 2 288.413 0.554 50 0 CCAALO C[C@H]1CCCC[N@H+]1CC(=O)N[C@]1(C)CCS(=O)(=O)C1 ZINC000036412986 348167873 /nfs/dbraw/zinc/16/78/73/348167873.db2.gz NIXDNGIPPZSJIG-WCQYABFASA-N 1 2 288.413 0.554 50 0 CCAALO COCCOCC(=O)NCc1ccc(N2CCCC2)[nH+]c1 ZINC000042497581 348281808 /nfs/dbraw/zinc/28/18/08/348281808.db2.gz GXRHJWRUFLYBJQ-UHFFFAOYSA-N 1 2 293.367 0.961 50 0 CCAALO COC(=O)[C@@H]1C[C@H](OC(=O)c2ccc(OC)cc2)C[NH2+]1 ZINC000042768924 348294185 /nfs/dbraw/zinc/29/41/85/348294185.db2.gz LTPCBDOQWALLLC-RYUDHWBXSA-N 1 2 279.292 0.756 50 0 CCAALO COc1c(C)c[nH+]c(CNC(=O)[C@H]2C[C@@H]2[N+](=O)[O-])c1C ZINC000050448115 348475645 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Cc1ccc(CN(C)C(=O)NCC[NH+]2CCOCC2)nc1 ZINC000241739149 352306317 /nfs/dbraw/zinc/30/63/17/352306317.db2.gz RAKCLFSODQYJEJ-UHFFFAOYSA-N 1 2 292.383 0.864 50 0 CCAALO Cn1cc(CN2CCO[C@@H](C[N@H+](C)CC(N)=O)C2)cn1 ZINC000330405967 354347001 /nfs/dbraw/zinc/34/70/01/354347001.db2.gz NOLBSZSKEVZKFW-LBPRGKRZSA-N 1 2 281.360 0.088 50 0 CCAALO Cn1cc(CN2CCO[C@@H](C[N@@H+](C)CC(N)=O)C2)cn1 ZINC000330405967 354347003 /nfs/dbraw/zinc/34/70/03/354347003.db2.gz NOLBSZSKEVZKFW-LBPRGKRZSA-N 1 2 281.360 0.088 50 0 CCAALO Cc1cnc(C(=O)NCC[N@H+]2C[C@H]3CC[C@@H](C2)O3)o1 ZINC000333792308 354794966 /nfs/dbraw/zinc/79/49/66/354794966.db2.gz DNYBGXUUIIKQJS-PHIMTYICSA-N 1 2 265.313 0.576 50 0 CCAALO Cc1cnc(C(=O)NCC[N@@H+]2C[C@H]3CC[C@@H](C2)O3)o1 ZINC000333792308 354794972 /nfs/dbraw/zinc/79/49/72/354794972.db2.gz DNYBGXUUIIKQJS-PHIMTYICSA-N 1 2 265.313 0.576 50 0 CCAALO COC(=O)[C@@H]1C[N@H+](CCc2ccncc2)C[C@@H](C)O1 ZINC000089496917 284117499 /nfs/dbraw/zinc/11/74/99/284117499.db2.gz CULUGBOISVQPCM-YPMHNXCESA-N 1 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NTWWOBKBEOIIPG-UHFFFAOYSA-N 1 2 270.292 0.977 50 0 CCAALO C[NH+](C)[C@H](/C=C/c1ccccc1)CS(N)(=O)=O ZINC000043763742 388870149 /nfs/dbraw/zinc/87/01/49/388870149.db2.gz WJZRJFXLYOPLGY-IDVQTMNDSA-N 1 2 254.355 0.919 50 0 CCAALO C[C@@H](NC(=O)[C@@H](C)[N@H+](C)CC(N)=O)c1ccccc1 ZINC000047629077 388881229 /nfs/dbraw/zinc/88/12/29/388881229.db2.gz YLPUYWGXKFRJAB-GHMZBOCLSA-N 1 2 263.341 0.669 50 0 CCAALO C[C@@H](NC(=O)[C@@H](C)[N@@H+](C)CC(N)=O)c1ccccc1 ZINC000047629077 388881231 /nfs/dbraw/zinc/88/12/31/388881231.db2.gz YLPUYWGXKFRJAB-GHMZBOCLSA-N 1 2 263.341 0.669 50 0 CCAALO O=C([C@@H]1COCCO1)N1CC[NH+](Cc2cccnc2)CC1 ZINC000047953950 388884180 /nfs/dbraw/zinc/88/41/80/388884180.db2.gz FAAAALLZLBTXSG-AWEZNQCLSA-N 1 2 291.351 0.141 50 0 CCAALO O=C(c1cn[nH]n1)N1CCN(c2cccc[nH+]2)CC1 ZINC000072139073 388959739 /nfs/dbraw/zinc/95/97/39/388959739.db2.gz OLQVQUFSDVSGAO-UHFFFAOYSA-N 1 2 258.285 0.162 50 0 CCAALO CC(=O)N[C@H]1CCN(c2[nH+]cnc3c2c(C)nn3C)C1 ZINC000072433612 388963642 /nfs/dbraw/zinc/96/36/42/388963642.db2.gz BJZYIKJDZQXCFP-JTQLQIEISA-N 1 2 274.328 0.387 50 0 CCAALO CCn1ncnc1CN(C)CC[NH+]1CCOCC1 ZINC000193332995 389066783 /nfs/dbraw/zinc/06/67/83/389066783.db2.gz PEJYAKAPSFREBO-UHFFFAOYSA-N 1 2 253.350 0.062 50 0 CCAALO C[C@H]1CCCN(C(=O)CN2CC[NH2+]CC2=O)[C@H]1C ZINC000237693909 389193265 /nfs/dbraw/zinc/19/32/65/389193265.db2.gz HRJYMBQPXOFRFN-QWRGUYRKSA-N 1 2 253.346 0.065 50 0 CCAALO CC[C@@H](C(=O)N(C)Cc1[nH]cc[nH+]1)N1CCCC1=O ZINC000330955114 389262437 /nfs/dbraw/zinc/26/24/37/389262437.db2.gz MKSXPYJCFQGDAS-JTQLQIEISA-N 1 2 264.329 0.769 50 0 CCAALO CC(=O)NC[C@H]1C[N@H+](Cc2ccc3c[nH]nc3c2)CCO1 ZINC000179709918 389662143 /nfs/dbraw/zinc/66/21/43/389662143.db2.gz FNPKRRBLBUNNFQ-AWEZNQCLSA-N 1 2 288.351 0.900 50 0 CCAALO CC(=O)NC[C@H]1C[N@@H+](Cc2ccc3c[nH]nc3c2)CCO1 ZINC000179709918 389662145 /nfs/dbraw/zinc/66/21/45/389662145.db2.gz FNPKRRBLBUNNFQ-AWEZNQCLSA-N 1 2 288.351 0.900 50 0 CCAALO CCn1c[nH+]cc1CNC(=O)[C@@H]1Cc2ccccc2C(=O)N1 ZINC000426491049 389669079 /nfs/dbraw/zinc/66/90/79/389669079.db2.gz NLVQKOVIUGOGLV-AWEZNQCLSA-N 1 2 298.346 0.874 50 0 CCAALO CC[NH+](CC)CCCNC(=O)NCc1n[nH]c(=O)[nH]1 ZINC000426615558 389674051 /nfs/dbraw/zinc/67/40/51/389674051.db2.gz PPJZDNVVLKCVOM-UHFFFAOYSA-N 1 2 270.337 0.041 50 0 CCAALO CCCCNC(=O)[C@@H](C)[N@@H+]1CCO[C@H](Cn2ccnn2)C1 ZINC000585116235 390357175 /nfs/dbraw/zinc/35/71/75/390357175.db2.gz MXRKVFIUTVXGFQ-OLZOCXBDSA-N 1 2 295.387 0.284 50 0 CCAALO CCCCNC(=O)[C@@H](C)[N@H+]1CCO[C@H](Cn2ccnn2)C1 ZINC000585116235 390357179 /nfs/dbraw/zinc/35/71/79/390357179.db2.gz MXRKVFIUTVXGFQ-OLZOCXBDSA-N 1 2 295.387 0.284 50 0 CCAALO c1cn(C[C@H]2C[N@H+](CCO[C@@H]3CCCCO3)CCO2)nn1 ZINC000585115973 390357325 /nfs/dbraw/zinc/35/73/25/390357325.db2.gz BVJHDNWSDSNERO-ZIAGYGMSSA-N 1 2 296.371 0.522 50 0 CCAALO c1cn(C[C@H]2C[N@@H+](CCO[C@@H]3CCCCO3)CCO2)nn1 ZINC000585115973 390357330 /nfs/dbraw/zinc/35/73/30/390357330.db2.gz BVJHDNWSDSNERO-ZIAGYGMSSA-N 1 2 296.371 0.522 50 0 CCAALO CCOCCN1CC[N@@H+]([C@H](CC)C(N)=O)C[C@@H]1CC ZINC000106777372 286090585 /nfs/dbraw/zinc/09/05/85/286090585.db2.gz PCNBRQKRFOBSIE-QWHCGFSZSA-N 1 2 271.405 0.683 50 0 CCAALO CCOCCN1CC[N@H+]([C@H](CC)C(N)=O)C[C@@H]1CC ZINC000106777372 286090586 /nfs/dbraw/zinc/09/05/86/286090586.db2.gz PCNBRQKRFOBSIE-QWHCGFSZSA-N 1 2 271.405 0.683 50 0 CCAALO CC[C@H]1CC[C@H](C(=O)NCc2c[nH+]c(C)nc2N)O1 ZINC000390832736 411773466 /nfs/dbraw/zinc/77/34/66/411773466.db2.gz SYMRAOBBNUPAMG-WDEREUQCSA-N 1 2 264.329 0.941 50 0 CCAALO Cc1noc2ncc(C(=O)N3CC[NH+](CCO)CC3)cc12 ZINC000035189029 172044217 /nfs/dbraw/zinc/04/42/17/172044217.db2.gz CYJYCTPCOWUSBN-UHFFFAOYSA-N 1 2 290.323 0.281 50 0 CCAALO CC[NH+]1CCN(C(=O)[C@H](C)NC(=O)C(F)(F)F)CC1 ZINC000040451276 174265841 /nfs/dbraw/zinc/26/58/41/174265841.db2.gz NGTYTXIHPMTNHS-QMMMGPOBSA-N 1 2 281.278 0.218 50 0 CCAALO O[C@@H]1CCC[N@H+](Cc2nnnn2-c2ccccc2)C1 ZINC000040466095 174274719 /nfs/dbraw/zinc/27/47/19/174274719.db2.gz CKZDUVNLTCYTDM-GFCCVEGCSA-N 1 2 259.313 0.619 50 0 CCAALO O[C@@H]1CCC[N@@H+](Cc2nnnn2-c2ccccc2)C1 ZINC000040466095 174274721 /nfs/dbraw/zinc/27/47/21/174274721.db2.gz CKZDUVNLTCYTDM-GFCCVEGCSA-N 1 2 259.313 0.619 50 0 CCAALO [NH3+][C@@H]1CCN(C(=O)C2=NN(c3ccc(F)cc3)CC2=O)C1 ZINC000662393823 414713767 /nfs/dbraw/zinc/71/37/67/414713767.db2.gz KXBSFIHZJQGCEE-SNVBAGLBSA-N 1 2 290.298 0.890 50 0 CCAALO C[C@H](C[NH+]1CCOCC1)NC(=O)Nc1nccs1 ZINC000044936954 175281554 /nfs/dbraw/zinc/28/15/54/175281554.db2.gz DQTHUYJXHSXYCS-SECBINFHSA-N 1 2 270.358 0.985 50 0 CCAALO Cc1nnc(CN2CCN(Cc3[nH+]ccn3C)CC2)n1C ZINC000069632851 175844853 /nfs/dbraw/zinc/84/48/53/175844853.db2.gz CRMWMWHIJPOQTP-UHFFFAOYSA-N 1 2 289.387 0.175 50 0 CCAALO COCc1cc(CNC(=O)[C@H]([NH3+])c2ccccc2)n[nH]1 ZINC000071415567 176160461 /nfs/dbraw/zinc/16/04/61/176160461.db2.gz KBLKGYJAVMMHJM-CYBMUJFWSA-N 1 2 274.324 0.872 50 0 CCAALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccn2nnnc2c1)C1CC1 ZINC000071681246 176245405 /nfs/dbraw/zinc/24/54/05/176245405.db2.gz USNDAGYMRXXBTF-GFCCVEGCSA-N 1 2 297.322 0.739 50 0 CCAALO CCOC[C@H](O)C[NH+]1CCN(C(=O)c2ccsc2)CC1 ZINC000071881857 176288588 /nfs/dbraw/zinc/28/85/88/176288588.db2.gz SLOIARDQPYTGRI-CYBMUJFWSA-N 1 2 298.408 0.903 50 0 CCAALO Cc1nc(C)n(C[C@@H]2C[N@H+](Cc3cnn(C)c3)CCO2)n1 ZINC000072253529 176350635 /nfs/dbraw/zinc/35/06/35/176350635.db2.gz XHAMNUHMAHBEFQ-AWEZNQCLSA-N 1 2 290.371 0.529 50 0 CCAALO Cc1nc(C)n(C[C@@H]2C[N@@H+](Cc3cnn(C)c3)CCO2)n1 ZINC000072253529 176350637 /nfs/dbraw/zinc/35/06/37/176350637.db2.gz XHAMNUHMAHBEFQ-AWEZNQCLSA-N 1 2 290.371 0.529 50 0 CCAALO CCc1nc([C@H]2CCC[N@@H+]2C[C@H](O)COC)no1 ZINC000072280947 176358549 /nfs/dbraw/zinc/35/85/49/176358549.db2.gz BYBLZKLZWUOFHA-VHSXEESVSA-N 1 2 255.318 0.776 50 0 CCAALO CCc1nc([C@H]2CCC[N@H+]2C[C@H](O)COC)no1 ZINC000072280947 176358550 /nfs/dbraw/zinc/35/85/50/176358550.db2.gz BYBLZKLZWUOFHA-VHSXEESVSA-N 1 2 255.318 0.776 50 0 CCAALO COC(=O)NCC(=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1 ZINC000077297847 177250073 /nfs/dbraw/zinc/25/00/73/177250073.db2.gz VEAIXGNGSPREMK-VIFPVBQESA-N 1 2 266.301 0.472 50 0 CCAALO CC(=O)c1cc(C[N@@H+]2CCOC[C@H](CO)C2)n(C)c1 ZINC000077356026 177256380 /nfs/dbraw/zinc/25/63/80/177256380.db2.gz NBNONDBITPXOEK-LBPRGKRZSA-N 1 2 266.341 0.668 50 0 CCAALO CC(=O)c1cc(C[N@H+]2CCOC[C@H](CO)C2)n(C)c1 ZINC000077356026 177256382 /nfs/dbraw/zinc/25/63/82/177256382.db2.gz NBNONDBITPXOEK-LBPRGKRZSA-N 1 2 266.341 0.668 50 0 CCAALO C(C[NH+]1CCOCC1)c1nnc2n1CCCCC2 ZINC000023623211 276808062 /nfs/dbraw/zinc/80/80/62/276808062.db2.gz DFNRDUIYIVGMQO-UHFFFAOYSA-N 1 2 250.346 0.879 50 0 CCAALO O=C1CO[C@H]2C[N@@H+](Cc3ccccc3F)C[C@H]2N1 ZINC000067897009 280267355 /nfs/dbraw/zinc/26/73/55/280267355.db2.gz SMLYSIOFQBFDPK-NEPJUHHUSA-N 1 2 250.273 0.525 50 0 CCAALO O=C1CO[C@H]2C[N@H+](Cc3ccccc3F)C[C@H]2N1 ZINC000067897009 280267353 /nfs/dbraw/zinc/26/73/53/280267353.db2.gz SMLYSIOFQBFDPK-NEPJUHHUSA-N 1 2 250.273 0.525 50 0 CCAALO C[NH+](C)C[C@@]1(O)CC[N@H+](Cc2ccc(O)c(C(=O)[O-])c2)C1 ZINC000072431249 289207243 /nfs/dbraw/zinc/20/72/43/289207243.db2.gz JTMZMUXSRZJHKR-HNNXBMFYSA-N 1 2 294.351 0.589 50 0 CCAALO C[NH+](C)C[C@@]1(O)CC[N@@H+](Cc2ccc(O)c(C(=O)[O-])c2)C1 ZINC000072431249 289207244 /nfs/dbraw/zinc/20/72/44/289207244.db2.gz JTMZMUXSRZJHKR-HNNXBMFYSA-N 1 2 294.351 0.589 50 0 CCAALO Cn1cc(C[N@@H+]2Cc3ccccc3C[C@H]2C(N)=O)cn1 ZINC000075572725 294239455 /nfs/dbraw/zinc/23/94/55/294239455.db2.gz TVYPTCZZXCTZQY-AWEZNQCLSA-N 1 2 270.336 0.832 50 0 CCAALO Cn1cc(C[N@H+]2Cc3ccccc3C[C@H]2C(N)=O)cn1 ZINC000075572725 294239462 /nfs/dbraw/zinc/23/94/62/294239462.db2.gz TVYPTCZZXCTZQY-AWEZNQCLSA-N 1 2 270.336 0.832 50 0 CCAALO NC(=O)C[NH+]1CCN(c2ncnc3cccc(F)c32)CC1 ZINC000054055588 295047309 /nfs/dbraw/zinc/04/73/09/295047309.db2.gz PVDOIEOLTQWJED-UHFFFAOYSA-N 1 2 289.314 0.376 50 0 CCAALO NC(=O)[C@H](c1ccccc1)[NH+]1CCN(c2ncccn2)CC1 ZINC000044893098 295143675 /nfs/dbraw/zinc/14/36/75/295143675.db2.gz PXXQWUKXJDCTQE-AWEZNQCLSA-N 1 2 297.362 0.825 50 0 CCAALO Cc1cc(C[N@@H+]2CCCC[C@@H]2CNS(C)(=O)=O)no1 ZINC000069348732 301273496 /nfs/dbraw/zinc/27/34/96/301273496.db2.gz LLAYFMXVZLYVDV-GFCCVEGCSA-N 1 2 287.385 0.887 50 0 CCAALO Cc1cc(C[N@H+]2CCCC[C@@H]2CNS(C)(=O)=O)no1 ZINC000069348732 301273497 /nfs/dbraw/zinc/27/34/97/301273497.db2.gz LLAYFMXVZLYVDV-GFCCVEGCSA-N 1 2 287.385 0.887 50 0 CCAALO NC(=O)[C@@H]1CCCC[N@@H+]1CC(=O)NCc1ccccc1F ZINC000008753840 303294857 /nfs/dbraw/zinc/29/48/57/303294857.db2.gz ZGKNLMMIFFSPCS-ZDUSSCGKSA-N 1 2 293.342 0.782 50 0 CCAALO NC(=O)[C@@H]1CCCC[N@H+]1CC(=O)NCc1ccccc1F ZINC000008753840 303294858 /nfs/dbraw/zinc/29/48/58/303294858.db2.gz ZGKNLMMIFFSPCS-ZDUSSCGKSA-N 1 2 293.342 0.782 50 0 CCAALO CCOC(=O)N1CC[C@@H]([NH2+]Cc2nc(COC)no2)C1 ZINC000534643459 328329325 /nfs/dbraw/zinc/32/93/25/328329325.db2.gz UOPLBYQCHQYIPJ-SECBINFHSA-N 1 2 284.316 0.536 50 0 CCAALO Cc1c[nH]c([C@H](C)NC(=O)CSCC(N)=O)[nH+]1 ZINC000534668896 328346377 /nfs/dbraw/zinc/34/63/77/328346377.db2.gz INUGUQZHQCPGMZ-ZETCQYMHSA-N 1 2 256.331 0.114 50 0 CCAALO CC[C@@H](CN=c1nc(N(C)C)[nH]s1)[NH+]1CCOCC1 ZINC000534662457 328350421 /nfs/dbraw/zinc/35/04/21/328350421.db2.gz JDYPFNNJWPGJFJ-JTQLQIEISA-N 1 2 285.417 0.549 50 0 CCAALO Cn1ncnc1CCNC(=O)C[N@H+](C)Cc1ccncc1 ZINC000670439647 545235088 /nfs/dbraw/zinc/23/50/88/545235088.db2.gz ISEIJTNZQYAVAZ-UHFFFAOYSA-N 1 2 288.355 0.001 50 0 CCAALO Cn1ncnc1CCNC(=O)C[N@@H+](C)Cc1ccncc1 ZINC000670439647 545235089 /nfs/dbraw/zinc/23/50/89/545235089.db2.gz ISEIJTNZQYAVAZ-UHFFFAOYSA-N 1 2 288.355 0.001 50 0 CCAALO COCCn1cnnc1C[N@H+](C)CCn1cccn1 ZINC000670461849 545236649 /nfs/dbraw/zinc/23/66/49/545236649.db2.gz VAQGYXDUOQGJMA-UHFFFAOYSA-N 1 2 264.333 0.253 50 0 CCAALO COCCn1cnnc1C[N@@H+](C)CCn1cccn1 ZINC000670461849 545236650 /nfs/dbraw/zinc/23/66/50/545236650.db2.gz VAQGYXDUOQGJMA-UHFFFAOYSA-N 1 2 264.333 0.253 50 0 CCAALO O=C(CN1CC[NH2+]CC1=O)N1CCC[C@@H](C(F)(F)F)C1 ZINC000585086691 581226382 /nfs/dbraw/zinc/22/63/82/581226382.db2.gz HDYXNFAAJRZOKY-SECBINFHSA-N 1 2 293.289 0.219 50 0 CCAALO COCCn1cnnc1[C@@H](C)NC(=O)CCn1cc[nH+]c1 ZINC000426388200 812766729 /nfs/dbraw/zinc/76/67/29/812766729.db2.gz TZWXNBWKHSSRPR-LLVKDONJSA-N 1 2 292.343 0.389 50 0 CCAALO C[C@@H]1CCCC[N@@H+]1C1CN(C(=O)Cc2n[nH]c(=O)[nH]2)C1 ZINC000426498792 812839764 /nfs/dbraw/zinc/83/97/64/812839764.db2.gz YCWLPBBZGLYYND-SECBINFHSA-N 1 2 279.344 0.138 50 0 CCAALO C[C@@H]1CCCC[N@H+]1C1CN(C(=O)Cc2n[nH]c(=O)[nH]2)C1 ZINC000426498792 812839773 /nfs/dbraw/zinc/83/97/73/812839773.db2.gz YCWLPBBZGLYYND-SECBINFHSA-N 1 2 279.344 0.138 50 0 CCAALO NS(=O)(=O)N1CC[NH+](Cc2coc3ccccc23)CC1 ZINC000096489576 230382423 /nfs/dbraw/zinc/38/24/23/230382423.db2.gz MGVGSMUJYKVDOO-UHFFFAOYSA-N 1 2 295.364 0.754 50 0 CCAALO CN(C)c1c[nH+]ccc1NC(=O)C[C@H]1CCS(=O)(=O)C1 ZINC000096013636 185065305 /nfs/dbraw/zinc/06/53/05/185065305.db2.gz RPPLJJQOVQMSTH-SNVBAGLBSA-N 1 2 297.380 0.911 50 0 CCAALO CN1CC[N@H+](C)[C@H](CNc2ncc(Cl)cn2)C1 ZINC000093538104 349546886 /nfs/dbraw/zinc/54/68/86/349546886.db2.gz AMDVDAFJSSWAJS-SNVBAGLBSA-N 1 2 255.753 0.788 50 0 CCAALO CN1CC[N@@H+](C)[C@H](CNc2ncc(Cl)cn2)C1 ZINC000093538104 349546888 /nfs/dbraw/zinc/54/68/88/349546888.db2.gz AMDVDAFJSSWAJS-SNVBAGLBSA-N 1 2 255.753 0.788 50 0 CCAALO NC(=O)C[N@@H+]1CCCN(C(=O)C2=CCCC2)CC1 ZINC000095415210 349609119 /nfs/dbraw/zinc/60/91/19/349609119.db2.gz FQTKKNBROQPIHY-UHFFFAOYSA-N 1 2 251.330 0.116 50 0 CCAALO NC(=O)C[N@H+]1CCCN(C(=O)C2=CCCC2)CC1 ZINC000095415210 349609123 /nfs/dbraw/zinc/60/91/23/349609123.db2.gz FQTKKNBROQPIHY-UHFFFAOYSA-N 1 2 251.330 0.116 50 0 CCAALO Cc1ccccc1CCNC(=O)C[N@@H+](C)[C@H](C)C(N)=O ZINC000095459819 349612544 /nfs/dbraw/zinc/61/25/44/349612544.db2.gz FUSUBPSPGGHISR-GFCCVEGCSA-N 1 2 277.368 0.459 50 0 CCAALO Cc1ccccc1CCNC(=O)C[N@H+](C)[C@H](C)C(N)=O ZINC000095459819 349612548 /nfs/dbraw/zinc/61/25/48/349612548.db2.gz FUSUBPSPGGHISR-GFCCVEGCSA-N 1 2 277.368 0.459 50 0 CCAALO COC(=O)CN1CC[NH+]([C@H](C(N)=O)c2ccccc2)CC1 ZINC000096997659 185149834 /nfs/dbraw/zinc/14/98/34/185149834.db2.gz URIJDAQMAQVHLL-AWEZNQCLSA-N 1 2 291.351 0.004 50 0 CCAALO C[C@@H](C[S@](C)=O)[N@H+](C)Cc1cc(=O)n2ccsc2n1 ZINC000097109127 349628866 /nfs/dbraw/zinc/62/88/66/349628866.db2.gz IIIIQEFQIJMOSN-ZRNGKTOUSA-N 1 2 299.421 0.955 50 0 CCAALO C[C@@H](C[S@](C)=O)[N@@H+](C)Cc1cc(=O)n2ccsc2n1 ZINC000097109127 349628869 /nfs/dbraw/zinc/62/88/69/349628869.db2.gz IIIIQEFQIJMOSN-ZRNGKTOUSA-N 1 2 299.421 0.955 50 0 CCAALO C[C@H](C[S@](C)=O)[N@H+](C)Cc1cc(=O)n2ccsc2n1 ZINC000097109128 349628727 /nfs/dbraw/zinc/62/87/27/349628727.db2.gz IIIIQEFQIJMOSN-AYLIAGHASA-N 1 2 299.421 0.955 50 0 CCAALO C[C@H](C[S@](C)=O)[N@@H+](C)Cc1cc(=O)n2ccsc2n1 ZINC000097109128 349628728 /nfs/dbraw/zinc/62/87/28/349628728.db2.gz IIIIQEFQIJMOSN-AYLIAGHASA-N 1 2 299.421 0.955 50 0 CCAALO C[N@@H+]1CCN(CCS(=O)(=O)c2ccccc2)C[C@H](O)C1 ZINC000097301322 349637705 /nfs/dbraw/zinc/63/77/05/349637705.db2.gz PIYQZAQZJOUYAJ-CYBMUJFWSA-N 1 2 298.408 0.069 50 0 CCAALO C[N@H+]1CCN(CCS(=O)(=O)c2ccccc2)C[C@H](O)C1 ZINC000097301322 349637708 /nfs/dbraw/zinc/63/77/08/349637708.db2.gz PIYQZAQZJOUYAJ-CYBMUJFWSA-N 1 2 298.408 0.069 50 0 CCAALO Cc1[nH+]ccn1CC[N@@H+](C)Cc1c[nH]nc1C(=O)[O-] ZINC000097797216 349648155 /nfs/dbraw/zinc/64/81/55/349648155.db2.gz OJYPAHQGBSNDDN-UHFFFAOYSA-N 1 2 263.301 0.745 50 0 CCAALO Cc1[nH+]ccn1CC[N@H+](C)Cc1c[nH]nc1C(=O)[O-] ZINC000097797216 349648157 /nfs/dbraw/zinc/64/81/57/349648157.db2.gz OJYPAHQGBSNDDN-UHFFFAOYSA-N 1 2 263.301 0.745 50 0 CCAALO C[N@@H+](Cc1[nH]c(=O)[nH]c1C(=O)[O-])C[C@H]1CCC[NH+](C)C1 ZINC000097815123 349648736 /nfs/dbraw/zinc/64/87/36/349648736.db2.gz HQMLPGLVYYJKPD-VIFPVBQESA-N 1 2 282.344 0.175 50 0 CCAALO C[N@H+](Cc1[nH]c(=O)[nH]c1C(=O)[O-])C[C@H]1CCC[NH+](C)C1 ZINC000097815123 349648739 /nfs/dbraw/zinc/64/87/39/349648739.db2.gz HQMLPGLVYYJKPD-VIFPVBQESA-N 1 2 282.344 0.175 50 0 CCAALO C[NH+](Cc1[nH]c(=O)[nH]c1C(=O)[O-])C[C@H]1CCC[N@H+](C)C1 ZINC000097815123 349648740 /nfs/dbraw/zinc/64/87/40/349648740.db2.gz HQMLPGLVYYJKPD-VIFPVBQESA-N 1 2 282.344 0.175 50 0 CCAALO C[NH+](Cc1[nH]c(=O)[nH]c1C(=O)[O-])C[C@H]1CCC[N@@H+](C)C1 ZINC000097815123 349648742 /nfs/dbraw/zinc/64/87/42/349648742.db2.gz HQMLPGLVYYJKPD-VIFPVBQESA-N 1 2 282.344 0.175 50 0 CCAALO CC1(C)SC[C@H](C(=O)NCCCn2cc[nH+]c2)NC1=O ZINC000097713693 349646708 /nfs/dbraw/zinc/64/67/08/349646708.db2.gz LAJRBBQYUAWKAV-SNVBAGLBSA-N 1 2 296.396 0.400 50 0 CCAALO [NH2+]=C1NC(O)=C[C@H](C(=O)NCc2ccccc2)S1 ZINC000000171513 347940927 /nfs/dbraw/zinc/94/09/27/347940927.db2.gz LWKJZLHQETUZTO-SECBINFHSA-N 1 2 263.322 0.650 50 0 CCAALO CC(C)[N@H+](CC(N)=O)CC(=O)N(C)Cc1cccs1 ZINC000016419677 348047180 /nfs/dbraw/zinc/04/71/80/348047180.db2.gz JIVXOBXJILIVOD-UHFFFAOYSA-N 1 2 283.397 0.902 50 0 CCAALO CC(C)[N@@H+](CC(N)=O)CC(=O)N(C)Cc1cccs1 ZINC000016419677 348047182 /nfs/dbraw/zinc/04/71/82/348047182.db2.gz JIVXOBXJILIVOD-UHFFFAOYSA-N 1 2 283.397 0.902 50 0 CCAALO NC(=O)NC(=O)CSc1nnc(C[NH+]2CCCCC2)o1 ZINC000016927088 348050902 /nfs/dbraw/zinc/05/09/02/348050902.db2.gz CLKAEPDNFFUCRJ-UHFFFAOYSA-N 1 2 299.356 0.343 50 0 CCAALO C[NH+]1CCN(C(=O)CSc2ncccn2)CC1 ZINC000031850749 348128324 /nfs/dbraw/zinc/12/83/24/348128324.db2.gz YIJFPPBCLPHYLN-UHFFFAOYSA-N 1 2 252.343 0.343 50 0 CCAALO NC(=O)C[NH+]1CCN(c2nc3ccccc3s2)CC1 ZINC000032819511 348139539 /nfs/dbraw/zinc/13/95/39/348139539.db2.gz FBWHETAASNYIIF-UHFFFAOYSA-N 1 2 276.365 0.904 50 0 CCAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1N ZINC000034886087 348151948 /nfs/dbraw/zinc/15/19/48/348151948.db2.gz CAUYGLGWHNNDAD-UHFFFAOYSA-N 1 2 285.369 0.214 50 0 CCAALO C[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000035085252 348155134 /nfs/dbraw/zinc/15/51/34/348155134.db2.gz BSHPEODMBVIQRU-UHFFFAOYSA-N 1 2 258.318 0.762 50 0 CCAALO CCO[C@@H](C)C(=O)NCc1cc[nH+]c(N2CCOCC2)c1 ZINC000044939720 348330511 /nfs/dbraw/zinc/33/05/11/348330511.db2.gz VMBGFRYSADFOAC-LBPRGKRZSA-N 1 2 293.367 0.959 50 0 CCAALO C[C@H](CNC(=O)NCc1ccoc1)[NH+]1CCOCC1 ZINC000044969256 348331126 /nfs/dbraw/zinc/33/11/26/348331126.db2.gz XSPLNGYQEKFTLX-LLVKDONJSA-N 1 2 267.329 0.800 50 0 CCAALO CN1C[C@H](C(=O)N2CC[NH+](Cc3ccco3)CC2)CC1=O ZINC000046176494 348351966 /nfs/dbraw/zinc/35/19/66/348351966.db2.gz KWXSMZIAEGWLKJ-GFCCVEGCSA-N 1 2 291.351 0.402 50 0 CCAALO O=C(CCn1cncn1)N1CCN(c2cccc[nH+]2)CC1 ZINC000054800083 348563101 /nfs/dbraw/zinc/56/31/01/348563101.db2.gz QZUALAFMQUNIQH-UHFFFAOYSA-N 1 2 286.339 0.412 50 0 CCAALO Cn1cc(CCC(=O)NCCCn2cc[nH+]c2)cn1 ZINC000054852434 348564373 /nfs/dbraw/zinc/56/43/73/348564373.db2.gz XIJDQMZHISYZSR-UHFFFAOYSA-N 1 2 261.329 0.756 50 0 CCAALO CCNC(=O)[C@H]1CCCN(c2[nH+]cnc3c2cnn3C)C1 ZINC000060863994 348648220 /nfs/dbraw/zinc/64/82/20/348648220.db2.gz QHFLIUXKYDRYJA-JTQLQIEISA-N 1 2 288.355 0.716 50 0 CCAALO C[C@H](C(=O)N1CCOCC1)[NH+]1CCC(c2ccn[nH]2)CC1 ZINC000058264323 348623767 /nfs/dbraw/zinc/62/37/67/348623767.db2.gz SRMAZQSKUZSMSP-GFCCVEGCSA-N 1 2 292.383 0.836 50 0 CCAALO C[C@@H]1C[N@@H+](CCNC(=O)c2ccnn2C)C[C@H](C)O1 ZINC000065403717 348713603 /nfs/dbraw/zinc/71/36/03/348713603.db2.gz IZKJQOAFBHJYMM-PHIMTYICSA-N 1 2 266.345 0.259 50 0 CCAALO C[C@@H]1C[N@H+](CCNC(=O)c2ccnn2C)C[C@H](C)O1 ZINC000065403717 348713605 /nfs/dbraw/zinc/71/36/05/348713605.db2.gz IZKJQOAFBHJYMM-PHIMTYICSA-N 1 2 266.345 0.259 50 0 CCAALO CC(C)c1ncncc1C(=O)NCC[NH+]1CCOCC1 ZINC000065449039 348716263 /nfs/dbraw/zinc/71/62/63/348716263.db2.gz OKGRSSSXWCDCPH-UHFFFAOYSA-N 1 2 278.356 0.662 50 0 CCAALO C[C@H](C(=O)N1CCC[C@H](n2cccn2)C1)[NH+]1CCOCC1 ZINC000065615025 348723763 /nfs/dbraw/zinc/72/37/63/348723763.db2.gz JBKQXTCYFZIXCJ-KGLIPLIRSA-N 1 2 292.383 0.767 50 0 CCAALO CC(=O)Nc1nc(C(=O)N2CC[NH+](C)CC2)cs1 ZINC000065610522 348723991 /nfs/dbraw/zinc/72/39/91/348723991.db2.gz JGWSCNURJMLGCZ-UHFFFAOYSA-N 1 2 268.342 0.489 50 0 CCAALO C[NH+]1CCN(Cc2noc(CCc3cc(=O)[nH]o3)n2)CC1 ZINC000067724956 348783397 /nfs/dbraw/zinc/78/33/97/348783397.db2.gz BSYPGCIKAMYLGI-UHFFFAOYSA-N 1 2 293.327 0.296 50 0 CCAALO Cc1ccc(C(N)=O)c(N2Cc3cnn(CCO)c3C2)[nH+]1 ZINC000067739610 348783422 /nfs/dbraw/zinc/78/34/22/348783422.db2.gz GPSMRMZGICZFTK-UHFFFAOYSA-N 1 2 287.323 0.198 50 0 CCAALO NC(=O)C[N@@H+]1CCCN(C(=O)C=C2CCCCC2)CC1 ZINC000069538882 348851612 /nfs/dbraw/zinc/85/16/12/348851612.db2.gz BXBRJKQPCXPKCB-UHFFFAOYSA-N 1 2 279.384 0.897 50 0 CCAALO NC(=O)C[N@H+]1CCCN(C(=O)C=C2CCCCC2)CC1 ZINC000069538882 348851615 /nfs/dbraw/zinc/85/16/15/348851615.db2.gz BXBRJKQPCXPKCB-UHFFFAOYSA-N 1 2 279.384 0.897 50 0 CCAALO Cn1ncc2c1nc[nH+]c2N1CCC[C@H](Cn2cncn2)C1 ZINC000069630254 348855992 /nfs/dbraw/zinc/85/59/92/348855992.db2.gz ARAYSFQBRVFLGA-NSHDSACASA-N 1 2 298.354 0.871 50 0 CCAALO c1nnc2ccc(N3CC[NH+](Cc4ccccn4)CC3)nn12 ZINC000069878542 348864510 /nfs/dbraw/zinc/86/45/10/348864510.db2.gz CJBSACFYEDVEJC-UHFFFAOYSA-N 1 2 295.350 0.842 50 0 CCAALO c1cc([C@@H]2CCC[N@@H+](CCN3CCOCC3)C2)[nH]n1 ZINC000072277642 348919138 /nfs/dbraw/zinc/91/91/38/348919138.db2.gz FSCNYMRZYIATNI-CYBMUJFWSA-N 1 2 264.373 0.921 50 0 CCAALO c1cc([C@@H]2CCC[N@H+](CCN3CCOCC3)C2)[nH]n1 ZINC000072277642 348919142 /nfs/dbraw/zinc/91/91/42/348919142.db2.gz FSCNYMRZYIATNI-CYBMUJFWSA-N 1 2 264.373 0.921 50 0 CCAALO Cc1n[nH]cc1C(=O)N1CC[NH+](CCOC(C)C)CC1 ZINC000074390051 348989860 /nfs/dbraw/zinc/98/98/60/348989860.db2.gz YCAYWRFMYBYBHE-UHFFFAOYSA-N 1 2 280.372 0.901 50 0 CCAALO C[C@H](Cn1cccn1)NC(=O)NC[C@H](C)[NH+]1CCOCC1 ZINC000089900886 349411160 /nfs/dbraw/zinc/41/11/60/349411160.db2.gz MKJKICZQKHKMIK-OLZOCXBDSA-N 1 2 295.387 0.292 50 0 CCAALO COC(=O)c1ccccc1C[N@@H+]1C[C@@H](C)O[C@H](C(N)=O)C1 ZINC000092005192 180305487 /nfs/dbraw/zinc/30/54/87/180305487.db2.gz NWOYQQLEUDOYDL-MFKMUULPSA-N 1 2 292.335 0.548 50 0 CCAALO COC(=O)c1ccccc1C[N@H+]1C[C@@H](C)O[C@H](C(N)=O)C1 ZINC000092005192 180305489 /nfs/dbraw/zinc/30/54/89/180305489.db2.gz NWOYQQLEUDOYDL-MFKMUULPSA-N 1 2 292.335 0.548 50 0 CCAALO C[C@@H]1CN(C(=O)C[N@@H+]2C[C@@H](C)OC[C@H]2C)CCO1 ZINC000105761213 186070508 /nfs/dbraw/zinc/07/05/08/186070508.db2.gz NKULDUXJYMCAGB-IJLUTSLNSA-N 1 2 256.346 0.343 50 0 CCAALO C[C@@H]1CN(C(=O)C[N@H+]2C[C@@H](C)OC[C@H]2C)CCO1 ZINC000105761213 186070510 /nfs/dbraw/zinc/07/05/10/186070510.db2.gz NKULDUXJYMCAGB-IJLUTSLNSA-N 1 2 256.346 0.343 50 0 CCAALO CC(C)CCN1CC[C@@H]([NH+]2CCN(C)CC2)C1=O ZINC000169792277 350840687 /nfs/dbraw/zinc/84/06/87/350840687.db2.gz BXXMFQFVCXQFRC-CYBMUJFWSA-N 1 2 253.390 0.881 50 0 CCAALO CC(C)C[C@H]1C(=O)NCC[N@H+]1Cc1ccnn1C ZINC000189832235 351704766 /nfs/dbraw/zinc/70/47/66/351704766.db2.gz INSMGHMSZHCEMY-LBPRGKRZSA-N 1 2 250.346 0.767 50 0 CCAALO CC(C)C[C@H]1C(=O)NCC[N@@H+]1Cc1ccnn1C ZINC000189832235 351704768 /nfs/dbraw/zinc/70/47/68/351704768.db2.gz INSMGHMSZHCEMY-LBPRGKRZSA-N 1 2 250.346 0.767 50 0 CCAALO C[C@H]1CN(c2cc(N3CCCC3)[nH+]cn2)C[C@H](CO)O1 ZINC000225490434 352007322 /nfs/dbraw/zinc/00/73/22/352007322.db2.gz BBPXDNJHJGIKQV-NWDGAFQWSA-N 1 2 278.356 0.663 50 0 CCAALO C[C@H]1CN(c2cc(N3CCCC3)nc[nH+]2)C[C@H](CO)O1 ZINC000225490434 352007324 /nfs/dbraw/zinc/00/73/24/352007324.db2.gz BBPXDNJHJGIKQV-NWDGAFQWSA-N 1 2 278.356 0.663 50 0 CCAALO CNC(=O)[C@@H]1C[N@H+](C[C@@H](O)c2ccc(F)cc2)CCO1 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CCAALO C[N@H+](CC(N)=O)C[C@@H]1CN(c2ccc(Cl)cn2)CCO1 ZINC000282293917 353411459 /nfs/dbraw/zinc/41/14/59/353411459.db2.gz QTYGRNKPLRIDFZ-LLVKDONJSA-N 1 2 298.774 0.357 50 0 CCAALO O=C(C[NH+]1CCN(c2nc[nH]n2)CC1)N1CCCCCC1 ZINC000299795906 354053721 /nfs/dbraw/zinc/05/37/21/354053721.db2.gz LIUPKKVLJJDVRB-UHFFFAOYSA-N 1 2 292.387 0.329 50 0 CCAALO Cc1nc2c(c(=O)n1C)C[N@H+]([C@H](C)C(=O)NC(C)C)C2 ZINC000299799952 354054373 /nfs/dbraw/zinc/05/43/73/354054373.db2.gz XZGOQUMVLZMPCR-SECBINFHSA-N 1 2 278.356 0.317 50 0 CCAALO Cc1nc2c(c(=O)n1C)C[N@@H+]([C@H](C)C(=O)NC(C)C)C2 ZINC000299799952 354054377 /nfs/dbraw/zinc/05/43/77/354054377.db2.gz XZGOQUMVLZMPCR-SECBINFHSA-N 1 2 278.356 0.317 50 0 CCAALO Cn1nc(C(=O)NC[C@H]2C[NH+]3CCN2CC3)cc1C1CC1 ZINC000333051986 354750886 /nfs/dbraw/zinc/75/08/86/354750886.db2.gz LJMFURFCGOAEMX-LBPRGKRZSA-N 1 2 289.383 0.027 50 0 CCAALO CN(CC[NH+]1CCOCC1)C(=O)c1cccc2ccnn21 ZINC000584890095 359230738 /nfs/dbraw/zinc/23/07/38/359230738.db2.gz FNPSPHGFGSLONN-UHFFFAOYSA-N 1 2 288.351 0.739 50 0 CCAALO Cc1cc(C)nc(NC[C@H](O)C[NH+]2CCOCC2)n1 ZINC000298274018 200379417 /nfs/dbraw/zinc/37/94/17/200379417.db2.gz LXWILTWOHKBGTG-LBPRGKRZSA-N 1 2 266.345 0.198 50 0 CCAALO CC1(C)COCC[N@@H+]1CCNC(=O)c1c(O)cccc1O ZINC000180852330 189280195 /nfs/dbraw/zinc/28/01/95/189280195.db2.gz RBGAVLQDYKTKQP-UHFFFAOYSA-N 1 2 294.351 0.938 50 0 CCAALO CC1(C)COCC[N@H+]1CCNC(=O)c1c(O)cccc1O ZINC000180852330 189280196 /nfs/dbraw/zinc/28/01/96/189280196.db2.gz RBGAVLQDYKTKQP-UHFFFAOYSA-N 1 2 294.351 0.938 50 0 CCAALO C[C@@H](C(=O)NC(=O)NC1CC1)[N@@H+]1CCO[C@@H](C)C1 ZINC000012344618 388780870 /nfs/dbraw/zinc/78/08/70/388780870.db2.gz DBHCSKNRNVKDFY-IUCAKERBSA-N 1 2 255.318 0.084 50 0 CCAALO C[C@@H](C(=O)NC(=O)NC1CC1)[N@H+]1CCO[C@@H](C)C1 ZINC000012344618 388780873 /nfs/dbraw/zinc/78/08/73/388780873.db2.gz DBHCSKNRNVKDFY-IUCAKERBSA-N 1 2 255.318 0.084 50 0 CCAALO O=C(NC1CCC1)c1cc(C[N@H+]2CCC[C@H](O)C2)on1 ZINC000012430786 388784118 /nfs/dbraw/zinc/78/41/18/388784118.db2.gz PVMDYPAKXZLGKI-NSHDSACASA-N 1 2 279.340 0.914 50 0 CCAALO O=C(NC1CCC1)c1cc(C[N@@H+]2CCC[C@H](O)C2)on1 ZINC000012430786 388784122 /nfs/dbraw/zinc/78/41/22/388784122.db2.gz PVMDYPAKXZLGKI-NSHDSACASA-N 1 2 279.340 0.914 50 0 CCAALO C[C@@H]1C[C@@H](C)C[NH+](CC(=O)N[C@@H]2CCS(=O)(=O)C2)C1 ZINC000016335160 388789563 /nfs/dbraw/zinc/78/95/63/388789563.db2.gz MCQOWQOTAJGLJI-IJLUTSLNSA-N 1 2 288.413 0.268 50 0 CCAALO CCC[C@]1(C)C(=O)NCCN1Cc1c[nH+]cn1C ZINC000187352529 388878994 /nfs/dbraw/zinc/87/89/94/388878994.db2.gz DWNHRNDOAJKVLV-CYBMUJFWSA-N 1 2 250.346 0.911 50 0 CCAALO C[C@H](C(=O)N(C)CCS(C)(=O)=O)[NH+]1CCCCCC1 ZINC000096436337 389061668 /nfs/dbraw/zinc/06/16/68/389061668.db2.gz BPGJDWKEHGZUGB-GFCCVEGCSA-N 1 2 290.429 0.754 50 0 CCAALO Cc1cnc(C(=O)N[C@@H]2CCc3[nH+]ccn3C2)cn1 ZINC000097197856 389066890 /nfs/dbraw/zinc/06/68/90/389066890.db2.gz KKIZCTALCWVKDG-SNVBAGLBSA-N 1 2 257.297 0.726 50 0 CCAALO CC(C(=O)NC[C@@H](O)C[NH+]1CCOCC1)=C1CCCC1 ZINC000095442297 389042088 /nfs/dbraw/zinc/04/20/88/389042088.db2.gz NFNFIHNHUMAHGY-CQSZACIVSA-N 1 2 282.384 0.686 50 0 CCAALO C[C@@]1(O)CCN(C(=O)[C@H]2COCC[N@@H+]2C2CCCC2)C1 ZINC000329531462 389168692 /nfs/dbraw/zinc/16/86/92/389168692.db2.gz JJKFOEBNPFFFCY-UKRRQHHQSA-N 1 2 282.384 0.613 50 0 CCAALO C[C@@]1(O)CCN(C(=O)[C@H]2COCC[N@H+]2C2CCCC2)C1 ZINC000329531462 389168694 /nfs/dbraw/zinc/16/86/94/389168694.db2.gz JJKFOEBNPFFFCY-UKRRQHHQSA-N 1 2 282.384 0.613 50 0 CCAALO Cn1cc[nH+]c1-c1ccc(C(=O)NCCOCCO)cc1 ZINC000426589736 389673738 /nfs/dbraw/zinc/67/37/38/389673738.db2.gz HLQAPFGJAYHTSQ-UHFFFAOYSA-N 1 2 289.335 0.826 50 0 CCAALO C[C@@H]1C[C@H](NC(=O)N[C@@H]2CCCN(C)C2=O)c2[nH+]ccn21 ZINC000527989742 390727305 /nfs/dbraw/zinc/72/73/05/390727305.db2.gz GFAYGMUAZNQJCW-MXWKQRLJSA-N 1 2 291.355 0.809 50 0 CCAALO CCNC(=O)N1CC(Cn2c(C)c[nH+]c2COC)C1 ZINC000575549646 390841327 /nfs/dbraw/zinc/84/13/27/390841327.db2.gz MDWPPWYHRODQLX-UHFFFAOYSA-N 1 2 266.345 0.999 50 0 CCAALO O=C(N1CCNC1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000575607321 390843301 /nfs/dbraw/zinc/84/33/01/390843301.db2.gz NDYADFHXZJVGLH-UHFFFAOYSA-N 1 2 275.312 0.349 50 0 CCAALO CS(=O)(=O)CC[NH+]1CCN(c2ccc(O)cc2)CC1 ZINC000040460358 134861475 /nfs/dbraw/zinc/86/14/75/134861475.db2.gz PZCVEOVRCFBLFX-UHFFFAOYSA-N 1 2 284.381 0.559 50 0 CCAALO COC(=O)C[NH+](C[C@@H]1CCCO1)C[C@@H]1CCCO1 ZINC000047775837 411650333 /nfs/dbraw/zinc/65/03/33/411650333.db2.gz BIKAVKSBVANGNW-RYUDHWBXSA-N 1 2 257.330 0.819 50 0 CCAALO Nc1ncc(CN2CC[NH+](Cc3cccc(O)c3)CC2)cn1 ZINC000584889830 411834646 /nfs/dbraw/zinc/83/46/46/411834646.db2.gz TULKXHRAYWTXOD-UHFFFAOYSA-N 1 2 299.378 1.082 50 0 CCAALO C[C@@H](Oc1ccccc1)C(=O)N1CC[NH+](CCO)CC1 ZINC000020406515 171182599 /nfs/dbraw/zinc/18/25/99/171182599.db2.gz YYMTZPPIAKLSFL-CYBMUJFWSA-N 1 2 278.352 0.590 50 0 CCAALO O=C([C@H]1Cc2ccccc2S1)N1CC[NH+](CCO)CC1 ZINC000035186866 172041477 /nfs/dbraw/zinc/04/14/77/172041477.db2.gz YHSBORHYXAXEJF-CQSZACIVSA-N 1 2 292.404 0.840 50 0 CCAALO Cc1cc(NC(=O)NCC[NH+]2C[C@H](C)O[C@@H](C)C2)n(C)n1 ZINC000043434063 175044420 /nfs/dbraw/zinc/04/44/20/175044420.db2.gz XXOAFAKMTVYDRJ-RYUDHWBXSA-N 1 2 295.387 0.959 50 0 CCAALO C[NH+](C)CCNC(=O)c1csc(-c2cnccn2)n1 ZINC000044123829 175143874 /nfs/dbraw/zinc/14/38/74/175143874.db2.gz JHOWFBQRPUECJG-UHFFFAOYSA-N 1 2 277.353 0.892 50 0 CCAALO CCCCn1nnnc1C[NH+]1CCC(CO)CC1 ZINC000046090787 175393184 /nfs/dbraw/zinc/39/31/84/175393184.db2.gz AZMOLVAHOQJTMP-UHFFFAOYSA-N 1 2 253.350 0.678 50 0 CCAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)Nc1nncs1 ZINC000047498038 175409176 /nfs/dbraw/zinc/40/91/76/175409176.db2.gz GDWCTXSYCRCFNH-ZETCQYMHSA-N 1 2 252.303 0.945 50 0 CCAALO CCOC[C@@H](O)C[NH+]1CCN(C(=O)c2cccnc2)CC1 ZINC000071881976 176288789 /nfs/dbraw/zinc/28/87/89/176288789.db2.gz INNFBRFUTSLCBF-AWEZNQCLSA-N 1 2 293.367 0.237 50 0 CCAALO CCCn1nnnc1C[NH2+][C@@](C)(CC(C)C)C(N)=O ZINC000077317402 177251978 /nfs/dbraw/zinc/25/19/78/177251978.db2.gz ZKEUWLFEKCJJTP-LBPRGKRZSA-N 1 2 268.365 0.463 50 0 CCAALO C[C@H](NC(=O)C(C)(C)C)C(=O)NCCCn1cc[nH+]c1 ZINC000078617824 177361166 /nfs/dbraw/zinc/36/11/66/177361166.db2.gz SGKUCYUMKAWZNR-NSHDSACASA-N 1 2 280.372 0.940 50 0 CCAALO CCOc1ccc(OC[C@@H](O)C[N@@H+]2CCNC(=O)C2)cc1 ZINC000032774683 260145655 /nfs/dbraw/zinc/14/56/55/260145655.db2.gz NGLMFADHHTZXJZ-LBPRGKRZSA-N 1 2 294.351 0.257 50 0 CCAALO CCOc1ccc(OC[C@@H](O)C[N@H+]2CCNC(=O)C2)cc1 ZINC000032774683 260145657 /nfs/dbraw/zinc/14/56/57/260145657.db2.gz NGLMFADHHTZXJZ-LBPRGKRZSA-N 1 2 294.351 0.257 50 0 CCAALO C[N@@H+]1CCN(S(N)(=O)=O)[C@@H](c2ccccc2)C1 ZINC000169616439 290053757 /nfs/dbraw/zinc/05/37/57/290053757.db2.gz WPMACSYNVGRFNI-LLVKDONJSA-N 1 2 255.343 0.179 50 0 CCAALO C[N@H+]1CCN(S(N)(=O)=O)[C@@H](c2ccccc2)C1 ZINC000169616439 290053763 /nfs/dbraw/zinc/05/37/63/290053763.db2.gz WPMACSYNVGRFNI-LLVKDONJSA-N 1 2 255.343 0.179 50 0 CCAALO C[C@H]1CCCC[N@@H+]1CC(=O)N[C@@]1(C)CCS(=O)(=O)C1 ZINC000012920177 290382529 /nfs/dbraw/zinc/38/25/29/290382529.db2.gz NIXDNGIPPZSJIG-AAEUAGOBSA-N 1 2 288.413 0.554 50 0 CCAALO C[C@H]1CCCC[N@H+]1CC(=O)N[C@@]1(C)CCS(=O)(=O)C1 ZINC000012920177 290382531 /nfs/dbraw/zinc/38/25/31/290382531.db2.gz NIXDNGIPPZSJIG-AAEUAGOBSA-N 1 2 288.413 0.554 50 0 CCAALO Cc1ccccc1C[N@@H+](CCN(C)C)C[C@H](O)CO ZINC000063870489 302098834 /nfs/dbraw/zinc/09/88/34/302098834.db2.gz UJRMOOOGXQRYHB-HNNXBMFYSA-N 1 2 266.385 0.712 50 0 CCAALO Cc1ccccc1C[N@H+](CCN(C)C)C[C@H](O)CO ZINC000063870489 302098833 /nfs/dbraw/zinc/09/88/33/302098833.db2.gz UJRMOOOGXQRYHB-HNNXBMFYSA-N 1 2 266.385 0.712 50 0 CCAALO O=C(N[C@H]1CCC[N@H+](Cc2cccnc2)C1)c1cn[nH]n1 ZINC000534590832 328318025 /nfs/dbraw/zinc/31/80/25/328318025.db2.gz CIADVHGPESJPNF-LBPRGKRZSA-N 1 2 286.339 0.594 50 0 CCAALO Cc1c[nH]c([C@@H](C)NC(=O)CN2CCCCC2=O)[nH+]1 ZINC000534672404 328347947 /nfs/dbraw/zinc/34/79/47/328347947.db2.gz OYRQKWJGUYOADP-SNVBAGLBSA-N 1 2 264.329 0.908 50 0 CCAALO COc1cc(C(=O)NCCc2[nH+]ccn2C)ccn1 ZINC000534662719 328350670 /nfs/dbraw/zinc/35/06/70/328350670.db2.gz LSCWHZFWVQENCM-UHFFFAOYSA-N 1 2 260.297 0.796 50 0 CCAALO CCn1cc[nH+]c1CNC(=O)[C@@H]1CC(=O)N(C2CC2)C1 ZINC000019731620 326856777 /nfs/dbraw/zinc/85/67/77/326856777.db2.gz CTPMALMUNBLMHS-SNVBAGLBSA-N 1 2 276.340 0.530 50 0 CCAALO CC[NH+](CC)CC(=O)N[C@@H]1CCC[C@H](S(C)(=O)=O)C1 ZINC000096420009 517638772 /nfs/dbraw/zinc/63/87/72/517638772.db2.gz QZGFHIFHJVDJIA-NEPJUHHUSA-N 1 2 290.429 0.800 50 0 CCAALO OCCO[C@H]1C[C@@H](O)C12CC[NH+](Cc1ncccn1)CC2 ZINC000091793119 649711148 /nfs/dbraw/zinc/71/11/48/649711148.db2.gz YAFYRUSTKLTBPL-OLZOCXBDSA-N 1 2 293.367 0.201 50 0 CCAALO Cn1cc[nH+]c1CCNC(=O)C[C@H]1CCCOC1 ZINC000426589096 812858908 /nfs/dbraw/zinc/85/89/08/812858908.db2.gz QYZASDUTIRYWAD-LLVKDONJSA-N 1 2 251.330 0.896 50 0 CCAALO COCCn1c[nH+]cc1CN1C(=O)OC(C)(C)C1=O ZINC000095506066 185000664 /nfs/dbraw/zinc/00/06/64/185000664.db2.gz XUXVPUSHAKSQMC-UHFFFAOYSA-N 1 2 267.285 0.787 50 0 CCAALO Cc1[nH+]c2n(c1C)CCN(c1ccc3nnnn3n1)C2 ZINC000065463117 282096602 /nfs/dbraw/zinc/09/66/02/282096602.db2.gz BCBXOBXQJSVUAH-UHFFFAOYSA-N 1 2 270.300 0.353 50 0 CCAALO OCC[NH+]1CCN(c2nnc(C(F)(F)F)s2)CC1 ZINC000095836562 185029886 /nfs/dbraw/zinc/02/98/86/185029886.db2.gz OFBFXANHDBYXSC-UHFFFAOYSA-N 1 2 282.291 0.671 50 0 CCAALO CC(C)[C@@H](NC(=O)[C@@H]1CC(=O)N(C)C1)c1[nH+]ccn1C ZINC000095950160 185039162 /nfs/dbraw/zinc/03/91/62/185039162.db2.gz VYTLKGYXHQKSBW-ZYHUDNBSSA-N 1 2 278.356 0.712 50 0 CCAALO CCOc1ccc2nc(C(=O)N3CC[NH+](C)CC3)cn2n1 ZINC000097938789 349649315 /nfs/dbraw/zinc/64/93/15/349649315.db2.gz XQHXPJZMAGZAKI-UHFFFAOYSA-N 1 2 289.339 0.516 50 0 CCAALO O=S(=O)(NCC[NH+]1CC=CC1)c1cncc(Cl)c1 ZINC000104315934 349714890 /nfs/dbraw/zinc/71/48/90/349714890.db2.gz SHNLEODGPZYLIH-UHFFFAOYSA-N 1 2 287.772 0.885 50 0 CCAALO CNC(=O)C[N@@H+]1C[C@H]2OCCN(Cc3ccccc3)[C@@H]2C1 ZINC000096470458 529863514 /nfs/dbraw/zinc/86/35/14/529863514.db2.gz LREYCEYDTLJFFG-HUUCEWRRSA-N 1 2 289.379 0.318 50 0 CCAALO CNC(=O)C[N@H+]1C[C@H]2OCCN(Cc3ccccc3)[C@@H]2C1 ZINC000096470458 529863517 /nfs/dbraw/zinc/86/35/17/529863517.db2.gz LREYCEYDTLJFFG-HUUCEWRRSA-N 1 2 289.379 0.318 50 0 CCAALO CNC(=O)CN1C[C@H]2OCC[N@H+](Cc3ccccc3)[C@@H]2C1 ZINC000096470458 529863518 /nfs/dbraw/zinc/86/35/18/529863518.db2.gz LREYCEYDTLJFFG-HUUCEWRRSA-N 1 2 289.379 0.318 50 0 CCAALO CNC(=O)CN1C[C@H]2OCC[N@@H+](Cc3ccccc3)[C@@H]2C1 ZINC000096470458 529863519 /nfs/dbraw/zinc/86/35/19/529863519.db2.gz LREYCEYDTLJFFG-HUUCEWRRSA-N 1 2 289.379 0.318 50 0 CCAALO CN(C1CC[NH2+]CC1)S(=O)(=O)NCC(F)(F)F ZINC000127442152 187306722 /nfs/dbraw/zinc/30/67/22/187306722.db2.gz ITBKEJFLMSPCKI-UHFFFAOYSA-N 1 2 275.296 0.067 50 0 CCAALO CCCCS(=O)(=O)N1CC[NH+](C[C@H](O)C2CC2)CC1 ZINC000085467007 179072296 /nfs/dbraw/zinc/07/22/96/179072296.db2.gz MQVAVAHGIKDYLM-ZDUSSCGKSA-N 1 2 290.429 0.505 50 0 CCAALO O[C@H]1COC[C@@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000340277541 137085058 /nfs/dbraw/zinc/08/50/58/137085058.db2.gz IZGBSUYNLKWZHT-KBPBESRZSA-N 1 2 266.316 0.707 50 0 CCAALO C[NH+]1CCN(NS(=O)(=O)c2cccs2)CC1 ZINC000000352666 347945273 /nfs/dbraw/zinc/94/52/73/347945273.db2.gz UETMPJKFJIAYFF-UHFFFAOYSA-N 1 2 261.372 0.189 50 0 CCAALO CN(C)c1ccc(NC(=O)C[C@@H]2[NH2+]CCNC2=O)cc1 ZINC000004058319 347989091 /nfs/dbraw/zinc/98/90/91/347989091.db2.gz ANMRNOVAOGDAQN-LBPRGKRZSA-N 1 2 276.340 0.169 50 0 CCAALO CCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000006489738 348004770 /nfs/dbraw/zinc/00/47/70/348004770.db2.gz IQGKKRKXSBXBCN-UHFFFAOYSA-N 1 2 255.343 0.553 50 0 CCAALO COC(=O)[C@@H]1C[C@H](Oc2ccccc2OC)C[NH2+]1 ZINC000019735805 348068456 /nfs/dbraw/zinc/06/84/56/348068456.db2.gz AXXPCKLMQBDHFL-UWVGGRQHSA-N 1 2 251.282 0.978 50 0 CCAALO CC(=O)Oc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000019848289 348071613 /nfs/dbraw/zinc/07/16/13/348071613.db2.gz QBMWQZOKJCREOS-UHFFFAOYSA-N 1 2 292.335 0.674 50 0 CCAALO Cc1cc(NC(=O)C[NH+]2CCC3(CC2)OCCO3)no1 ZINC000028077150 348104755 /nfs/dbraw/zinc/10/47/55/348104755.db2.gz GMVXUURNIXTYCD-UHFFFAOYSA-N 1 2 281.312 0.760 50 0 CCAALO 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/nfs/dbraw/zinc/96/50/51/388965051.db2.gz WEJANUCVVIYINK-UHFFFAOYSA-N 1 2 299.400 0.428 50 0 CCAALO C[C@@H](C(=O)N1CCC(C)CC1)[N@H+](C)CC(=O)N(C)C ZINC000072701363 388968363 /nfs/dbraw/zinc/96/83/63/388968363.db2.gz XTFWPTNGXJESMP-LBPRGKRZSA-N 1 2 269.389 0.653 50 0 CCAALO C[C@@H](C(=O)N1CCC(C)CC1)[N@@H+](C)CC(=O)N(C)C ZINC000072701363 388968368 /nfs/dbraw/zinc/96/83/68/388968368.db2.gz XTFWPTNGXJESMP-LBPRGKRZSA-N 1 2 269.389 0.653 50 0 CCAALO NS(=O)(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000073714170 388978751 /nfs/dbraw/zinc/97/87/51/388978751.db2.gz HZRDOSPBZMMKSC-QPJJXVBHSA-N 1 2 281.381 0.521 50 0 CCAALO CN(C)c1nc(N)nc(C[N@H+](C)CCc2nccs2)n1 ZINC000095973447 389043751 /nfs/dbraw/zinc/04/37/51/389043751.db2.gz MCQPJDSZXSLBQO-UHFFFAOYSA-N 1 2 293.400 0.651 50 0 CCAALO CN(C)c1nc(N)nc(C[N@@H+](C)CCc2nccs2)n1 ZINC000095973447 389043753 /nfs/dbraw/zinc/04/37/53/389043753.db2.gz MCQPJDSZXSLBQO-UHFFFAOYSA-N 1 2 293.400 0.651 50 0 CCAALO CC[C@H]1CCCN(C(=O)CN2CC[NH2+]CC2=O)C1 ZINC000152038333 389282516 /nfs/dbraw/zinc/28/25/16/389282516.db2.gz IFQQEFRMIPGDRZ-NSHDSACASA-N 1 2 253.346 0.067 50 0 CCAALO CC1(C)COCC[N@@H+]1CCNC(=O)N1CC[C@@H](CO)C1 ZINC000172486905 389489285 /nfs/dbraw/zinc/48/92/85/389489285.db2.gz ZQSJWYWGWVWNET-GFCCVEGCSA-N 1 2 285.388 0.121 50 0 CCAALO CC1(C)COCC[N@H+]1CCNC(=O)N1CC[C@@H](CO)C1 ZINC000172486905 389489288 /nfs/dbraw/zinc/48/92/88/389489288.db2.gz ZQSJWYWGWVWNET-GFCCVEGCSA-N 1 2 285.388 0.121 50 0 CCAALO O=C(c1ccc2[nH+]ccn2c1)N1CCC[C@@H](OCCO)C1 ZINC000178660755 389614516 /nfs/dbraw/zinc/61/45/16/389614516.db2.gz AIFGLIMIERRNGK-CYBMUJFWSA-N 1 2 289.335 0.948 50 0 CCAALO CCCn1cc[nH+]c1CNC(=O)CN1CCN(C)C1=O ZINC000426478736 389668223 /nfs/dbraw/zinc/66/82/23/389668223.db2.gz JXYQLKHFFQEFST-UHFFFAOYSA-N 1 2 279.344 0.277 50 0 CCAALO COCC(=O)NCc1ccc[nH+]c1N1CCOCC1 ZINC000030312802 134757102 /nfs/dbraw/zinc/75/71/02/134757102.db2.gz UNIBJZXFMYDGBR-UHFFFAOYSA-N 1 2 265.313 0.181 50 0 CCAALO Cn1c(=O)cc(C[N@H+](C)Cc2ccccc2F)n(C)c1=O ZINC000008747815 170353939 /nfs/dbraw/zinc/35/39/39/170353939.db2.gz HCLZHECFUYVZDA-UHFFFAOYSA-N 1 2 291.326 0.855 50 0 CCAALO Cn1c(=O)cc(C[N@@H+](C)Cc2ccccc2F)n(C)c1=O ZINC000008747815 170353940 /nfs/dbraw/zinc/35/39/40/170353940.db2.gz HCLZHECFUYVZDA-UHFFFAOYSA-N 1 2 291.326 0.855 50 0 CCAALO O=C(NCCCn1cc[nH+]c1)C(=O)Nc1ccon1 ZINC000009855635 170386866 /nfs/dbraw/zinc/38/68/66/170386866.db2.gz QKULZGBRILFDKA-UHFFFAOYSA-N 1 2 263.257 0.016 50 0 CCAALO Cc1c(C(=O)NCC[NH+]2C[C@@H](C)O[C@H](C)C2)cnn1C ZINC000048302308 411655791 /nfs/dbraw/zinc/65/57/91/411655791.db2.gz OXWGHFXEHYBYGW-GHMZBOCLSA-N 1 2 280.372 0.568 50 0 CCAALO CC(=O)N1CCN(C(=O)N[C@@H](C)Cn2cc[nH+]c2)CC1 ZINC000049153624 411671197 /nfs/dbraw/zinc/67/11/97/411671197.db2.gz YNFMBZWDFZTRLI-NSHDSACASA-N 1 2 279.344 0.145 50 0 CCAALO Cc1nc(NCCCc2nn[nH]n2)cc([C@@H]2CCOC2)[nH+]1 ZINC000426389918 411818385 /nfs/dbraw/zinc/81/83/85/411818385.db2.gz SYGYEIYQNWEWAQ-SNVBAGLBSA-N 1 2 289.343 0.847 50 0 CCAALO NC(=O)c1ccc(-c2cc(NC3CC3)nc(N)[nH+]2)cc1 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Cc1cc(OCC(=O)N[C@@H]2CCc3[nH+]ccn3C2)no1 ZINC000072278617 176357318 /nfs/dbraw/zinc/35/73/18/176357318.db2.gz CVPZJTULPHBXDI-SNVBAGLBSA-N 1 2 276.296 0.690 50 0 CCAALO CCCS(=O)(=O)N1CC[NH+]([C@H](C)COC)CC1 ZINC000078049069 544467539 /nfs/dbraw/zinc/46/75/39/544467539.db2.gz QDPTWOUGWQMWFR-LLVKDONJSA-N 1 2 264.391 0.379 50 0 CCAALO O[C@@H](C[C@H](O)c1ccccc1)C[NH+]1CCOCC1 ZINC000082055890 544483963 /nfs/dbraw/zinc/48/39/63/544483963.db2.gz BOEAGPFECFVNRK-KBPBESRZSA-N 1 2 251.326 0.803 50 0 CCAALO CC(=O)N(C)C1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000065412965 275757310 /nfs/dbraw/zinc/75/73/10/275757310.db2.gz HJTCLVUOXGZONZ-UHFFFAOYSA-N 1 2 288.355 0.810 50 0 CCAALO CC1=C(C(N)=O)[C@@H](c2ccc(F)cc2)N2NC=NC2=[NH+]1 ZINC000000071203 278488451 /nfs/dbraw/zinc/48/84/51/278488451.db2.gz RAOVOPWUIQZQRI-LLVKDONJSA-N 1 2 273.271 0.844 50 0 CCAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)C1=NN(C)C(=O)CC1)C2 ZINC000097198615 279002131 /nfs/dbraw/zinc/00/21/31/279002131.db2.gz KQHHOMNJYXRJLT-JTQLQIEISA-N 1 2 289.339 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O=C(NCc1nn[nH]n1)[C@H](c1cccnc1)[NH+]1CCCC1 ZINC000095356585 349601990 /nfs/dbraw/zinc/60/19/90/349601990.db2.gz KHFCDVLXSDAXIA-LBPRGKRZSA-N 1 2 287.327 0.048 50 0 CCAALO C[NH+](C)[C@H](C(=O)NCCCO)c1ccccc1F ZINC000095373132 349603733 /nfs/dbraw/zinc/60/37/33/349603733.db2.gz AOAGJNXZQBSRRP-LBPRGKRZSA-N 1 2 254.305 0.927 50 0 CCAALO CCC[NH+]1CCC(CC(=O)NCCc2n[nH]c(=O)[nH]2)CC1 ZINC000095372217 349604110 /nfs/dbraw/zinc/60/41/10/349604110.db2.gz PZAHAKLAIDTHJF-UHFFFAOYSA-N 1 2 295.387 0.269 50 0 CCAALO O=C(N[C@@H]1C[N@@H+](Cc2ccncc2F)C[C@H]1CO)C1CC1 ZINC000253412077 352533957 /nfs/dbraw/zinc/53/39/57/352533957.db2.gz PUALZCQAHBGOKT-GXTWGEPZSA-N 1 2 293.342 0.540 50 0 CCAALO O=C(N[C@@H]1C[N@H+](Cc2ccncc2F)C[C@H]1CO)C1CC1 ZINC000253412077 352533960 /nfs/dbraw/zinc/53/39/60/352533960.db2.gz PUALZCQAHBGOKT-GXTWGEPZSA-N 1 2 293.342 0.540 50 0 CCAALO CO[C@@H](C)C(=O)N(C[C@H]1C[N@H+](C)CCO1)c1nccs1 ZINC000095402085 349608416 /nfs/dbraw/zinc/60/84/16/349608416.db2.gz BNPHETLTYFCYRX-WDEREUQCSA-N 1 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/nfs/dbraw/zinc/64/13/25/349641325.db2.gz SSFFAVWLOLEYNY-SECBINFHSA-N 1 2 253.277 0.487 50 0 CCAALO C[N@H+](Cc1nc2cc(F)ccc2[nH]1)C[C@@H](O)CO ZINC000097468301 349641329 /nfs/dbraw/zinc/64/13/29/349641329.db2.gz SSFFAVWLOLEYNY-SECBINFHSA-N 1 2 253.277 0.487 50 0 CCAALO Nc1ccc(-c2cc(N)nc(N3CCOCC3)[nH+]2)cn1 ZINC000097492537 349642154 /nfs/dbraw/zinc/64/21/54/349642154.db2.gz JONKYVRATGIHFZ-UHFFFAOYSA-N 1 2 272.312 0.540 50 0 CCAALO C[N@@H+]1CCO[C@H](C(=O)Nc2ccc(O)cc2F)C1 ZINC000096500965 529788051 /nfs/dbraw/zinc/78/80/51/529788051.db2.gz BFNDMZHJCVPBHG-NSHDSACASA-N 1 2 254.261 0.800 50 0 CCAALO C[N@H+]1CCO[C@H](C(=O)Nc2ccc(O)cc2F)C1 ZINC000096500965 529788052 /nfs/dbraw/zinc/78/80/52/529788052.db2.gz BFNDMZHJCVPBHG-NSHDSACASA-N 1 2 254.261 0.800 50 0 CCAALO CN(C)S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000036051249 136544788 /nfs/dbraw/zinc/54/47/88/136544788.db2.gz QGTKEDKQIQDODA-UHFFFAOYSA-N 1 2 270.358 0.010 50 0 CCAALO CCNc1nc(N(C)n2cnnc2)nc(NC(C)C)[nH+]1 ZINC000000246503 347943255 /nfs/dbraw/zinc/94/32/55/347943255.db2.gz IKATXSNUCPRIOG-UHFFFAOYSA-N 1 2 277.336 0.615 50 0 CCAALO C[C@@H]1C[N@@H+](CC(=O)NC(=O)NC2CC2)C[C@H](C)O1 ZINC000012689674 348020587 /nfs/dbraw/zinc/02/05/87/348020587.db2.gz KWPBDYAGGDBLMS-DTORHVGOSA-N 1 2 255.318 0.084 50 0 CCAALO C[C@@H]1C[N@H+](CC(=O)NC(=O)NC2CC2)C[C@H](C)O1 ZINC000012689674 348020589 /nfs/dbraw/zinc/02/05/89/348020589.db2.gz KWPBDYAGGDBLMS-DTORHVGOSA-N 1 2 255.318 0.084 50 0 CCAALO Cc1n[nH]cc1C(=O)N1CCC[C@@H]([NH+]2CCOCC2)C1 ZINC000019743727 348068605 /nfs/dbraw/zinc/06/86/05/348068605.db2.gz XBXDHWCGJBWEQE-GFCCVEGCSA-N 1 2 278.356 0.655 50 0 CCAALO Cc1cc(=O)oc(C)c1C(=O)NCC[NH+]1CCOCC1 ZINC000019809078 348071113 /nfs/dbraw/zinc/07/11/13/348071113.db2.gz QLRMEVGNRCUYHU-UHFFFAOYSA-N 1 2 280.324 0.319 50 0 CCAALO CCOC(=O)C1CC[NH+](CN2C(=O)CCC2=O)CC1 ZINC000019913940 348074265 /nfs/dbraw/zinc/07/42/65/348074265.db2.gz DNZPSIHFNLCTBX-UHFFFAOYSA-N 1 2 268.313 0.368 50 0 CCAALO Cc1nn(C)c(C)c1C[N@@H+]1CCN(C)[C@@H](CCO)C1 ZINC000032573239 348135119 /nfs/dbraw/zinc/13/51/19/348135119.db2.gz JFNOURWRQXSYJK-ZDUSSCGKSA-N 1 2 266.389 0.535 50 0 CCAALO Cc1nn(C)c(C)c1C[N@H+]1CCN(C)[C@@H](CCO)C1 ZINC000032573239 348135120 /nfs/dbraw/zinc/13/51/20/348135120.db2.gz JFNOURWRQXSYJK-ZDUSSCGKSA-N 1 2 266.389 0.535 50 0 CCAALO C[NH+]1CCN(C(=O)[C@H]2CC(c3ccccc3)=NO2)CC1 ZINC000034855696 348152169 /nfs/dbraw/zinc/15/21/69/348152169.db2.gz RHHSZIINTDPSJU-CQSZACIVSA-N 1 2 273.336 0.954 50 0 CCAALO Cc1c[nH]c(C[N@@H+]2CCOC[C@@H]2CO)c(C)c1=O ZINC000253537403 352537462 /nfs/dbraw/zinc/53/74/62/352537462.db2.gz VNUUWXMSERVIDA-NSHDSACASA-N 1 2 252.314 0.597 50 0 CCAALO Cc1c[nH]c(C[N@H+]2CCOC[C@@H]2CO)c(C)c1=O ZINC000253537403 352537464 /nfs/dbraw/zinc/53/74/64/352537464.db2.gz VNUUWXMSERVIDA-NSHDSACASA-N 1 2 252.314 0.597 50 0 CCAALO C[C@@H](C[NH+]1CCOCC1)NC(=O)Nc1ccccn1 ZINC000044969843 348331306 /nfs/dbraw/zinc/33/13/06/348331306.db2.gz UMPGRIKWEIDVDU-NSHDSACASA-N 1 2 264.329 0.924 50 0 CCAALO Cc1cc(C(=O)NCC(C)(C)[NH+]2CCOCC2)[nH]n1 ZINC000054044174 348538826 /nfs/dbraw/zinc/53/88/26/348538826.db2.gz GEFKLMBQOMVUQG-UHFFFAOYSA-N 1 2 266.345 0.559 50 0 CCAALO Cc1noc([C@@H]2CCC[N@H+](CCS(C)(=O)=O)C2)n1 ZINC000052861733 348515925 /nfs/dbraw/zinc/51/59/25/348515925.db2.gz IGWLZTVWTNOGLM-SNVBAGLBSA-N 1 2 273.358 0.602 50 0 CCAALO Cc1noc([C@@H]2CCC[N@@H+](CCS(C)(=O)=O)C2)n1 ZINC000052861733 348515928 /nfs/dbraw/zinc/51/59/28/348515928.db2.gz IGWLZTVWTNOGLM-SNVBAGLBSA-N 1 2 273.358 0.602 50 0 CCAALO O=C(NCC[NH+]1CCN(c2ncccn2)CC1)C1CC1 ZINC000057061630 348601446 /nfs/dbraw/zinc/60/14/46/348601446.db2.gz SXUPZNZIENRBOO-UHFFFAOYSA-N 1 2 275.356 0.125 50 0 CCAALO CCNC(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000054865368 348565415 /nfs/dbraw/zinc/56/54/15/348565415.db2.gz TXRUKJBJNPIBRK-UHFFFAOYSA-N 1 2 289.343 0.215 50 0 CCAALO Cc1c(Cl)c(C(=O)N2CC[NH+](C)CC2)nn1C ZINC000054969020 348565884 /nfs/dbraw/zinc/56/58/84/348565884.db2.gz VAGAMMHJVFFVDO-UHFFFAOYSA-N 1 2 256.737 0.770 50 0 CCAALO C[C@H]1CCCN(C(=O)CC[N@@H+]2CCNC(=O)C2)C1 ZINC000065387916 348712920 /nfs/dbraw/zinc/71/29/20/348712920.db2.gz HDYRCZDYIFSIGH-NSHDSACASA-N 1 2 253.346 0.067 50 0 CCAALO C[C@H]1CCCN(C(=O)CC[N@H+]2CCNC(=O)C2)C1 ZINC000065387916 348712922 /nfs/dbraw/zinc/71/29/22/348712922.db2.gz HDYRCZDYIFSIGH-NSHDSACASA-N 1 2 253.346 0.067 50 0 CCAALO COc1ccc(-n2c[nH+]c(CCNC(C)=O)c2)cn1 ZINC000065406586 348714206 /nfs/dbraw/zinc/71/42/06/348714206.db2.gz XEYJNMXVXDEJTI-UHFFFAOYSA-N 1 2 260.297 0.955 50 0 CCAALO C[C@@H]1C[N@@H+](CCNC(=O)Cn2cccn2)C[C@H](C)O1 ZINC000065417545 348715464 /nfs/dbraw/zinc/71/54/64/348715464.db2.gz ACOCRISSZBOVEJ-TXEJJXNPSA-N 1 2 266.345 0.109 50 0 CCAALO C[C@@H]1C[N@H+](CCNC(=O)Cn2cccn2)C[C@H](C)O1 ZINC000065417545 348715469 /nfs/dbraw/zinc/71/54/69/348715469.db2.gz ACOCRISSZBOVEJ-TXEJJXNPSA-N 1 2 266.345 0.109 50 0 CCAALO NC(=O)[C@H](c1ccccc1)N1CCn2cc[nH+]c2C1 ZINC000065478555 348718047 /nfs/dbraw/zinc/71/80/47/348718047.db2.gz OXUPZHZUAICFCJ-ZDUSSCGKSA-N 1 2 256.309 0.925 50 0 CCAALO O=C(Nc1c[nH+]c2n1CCCC2)c1nc2ncccn2n1 ZINC000067894509 348789140 /nfs/dbraw/zinc/78/91/40/348789140.db2.gz NYFAMNBMGRIQAP-UHFFFAOYSA-N 1 2 283.295 0.909 50 0 CCAALO Cc1cnn(CCNc2[nH+]cnc3c2cnn3C)c1 ZINC000070005361 348868566 /nfs/dbraw/zinc/86/85/66/348868566.db2.gz VLRVQYUJHWFKHH-UHFFFAOYSA-N 1 2 257.301 0.980 50 0 CCAALO Cc1cc(C(=O)N2CC[NH+](C[C@@H](C)O)CC2)no1 ZINC000075602823 349040927 /nfs/dbraw/zinc/04/09/27/349040927.db2.gz KLTTUUUREJDEJC-SECBINFHSA-N 1 2 253.302 0.122 50 0 CCAALO Cc1noc(C)c1S(=O)(=O)N1CCc2[nH]c[nH+]c2C1 ZINC000074785862 349005047 /nfs/dbraw/zinc/00/50/47/349005047.db2.gz VGFBEWNRDBIMKD-UHFFFAOYSA-N 1 2 282.325 0.762 50 0 CCAALO Cc1noc(C)c1S(=O)(=O)N1CCc2[nH+]c[nH]c2C1 ZINC000074785862 349005052 /nfs/dbraw/zinc/00/50/52/349005052.db2.gz VGFBEWNRDBIMKD-UHFFFAOYSA-N 1 2 282.325 0.762 50 0 CCAALO CCOc1ccc(C(=O)N2CC[NH+](CCO)CC2)cn1 ZINC000075572612 349038989 /nfs/dbraw/zinc/03/89/89/349038989.db2.gz ZATRYMQEPNCGGA-UHFFFAOYSA-N 1 2 279.340 0.230 50 0 CCAALO C[C@H](O)CNc1cc(N2CCC[C@@H]2CO)nc[nH+]1 ZINC000075584614 349039709 /nfs/dbraw/zinc/03/97/09/349039709.db2.gz YQUBBKCXZYEYHZ-VHSXEESVSA-N 1 2 252.318 0.230 50 0 CCAALO C[C@H](O)CNc1cc(N2CCC[C@@H]2CO)[nH+]cn1 ZINC000075584614 349039711 /nfs/dbraw/zinc/03/97/11/349039711.db2.gz YQUBBKCXZYEYHZ-VHSXEESVSA-N 1 2 252.318 0.230 50 0 CCAALO C[C@H](CNc1ncnc2[nH]cnc21)C[NH+]1CCOCC1 ZINC000077995472 349127166 /nfs/dbraw/zinc/12/71/66/349127166.db2.gz PQIBIHDEUIKNKJ-SNVBAGLBSA-N 1 2 276.344 0.733 50 0 CCAALO C[C@H]1C[NH+](CC(=O)N2CCC3(CC2)OCCO3)C[C@H](C)O1 ZINC000079797129 349190036 /nfs/dbraw/zinc/19/00/36/349190036.db2.gz KEZBYQCDVURPKH-STQMWFEESA-N 1 2 298.383 0.461 50 0 CCAALO COC[C@@](C)(NC(=O)[C@@H]1C[N@H+](C)CCO1)c1ccccc1 ZINC000079972794 349196735 /nfs/dbraw/zinc/19/67/35/349196735.db2.gz KIBXWKAREMFJJC-GOEBONIOSA-N 1 2 292.379 0.995 50 0 CCAALO COC[C@@](C)(NC(=O)[C@@H]1C[N@@H+](C)CCO1)c1ccccc1 ZINC000079972794 349196737 /nfs/dbraw/zinc/19/67/37/349196737.db2.gz KIBXWKAREMFJJC-GOEBONIOSA-N 1 2 292.379 0.995 50 0 CCAALO C[C@H](Cn1cc[nH+]c1)NC(=O)NC[C@H](C)N1CCOCC1 ZINC000089900905 349411392 /nfs/dbraw/zinc/41/13/92/349411392.db2.gz BRPGULQVYFJQBC-OLZOCXBDSA-N 1 2 295.387 0.292 50 0 CCAALO CO[C@H]1C[C@@H](O)C12CC[NH+](Cc1nnc(C)n1C)CC2 ZINC000091830643 180265780 /nfs/dbraw/zinc/26/57/80/180265780.db2.gz VVRLVPPXDUQNDP-NEPJUHHUSA-N 1 2 280.372 0.485 50 0 CCAALO CC(C)(O)CNC(=O)[C@H]1COCC[N@@H+]1CC1CCC1 ZINC000170083343 350842110 /nfs/dbraw/zinc/84/21/10/350842110.db2.gz LVGWKSGJCOSGAX-GFCCVEGCSA-N 1 2 270.373 0.374 50 0 CCAALO CC(C)(O)CNC(=O)[C@H]1COCC[N@H+]1CC1CCC1 ZINC000170083343 350842111 /nfs/dbraw/zinc/84/21/11/350842111.db2.gz LVGWKSGJCOSGAX-GFCCVEGCSA-N 1 2 270.373 0.374 50 0 CCAALO CC(=O)NC[C@H]1CN(c2[nH]c3ccccc3[nH+]2)CCO1 ZINC000170591112 350845797 /nfs/dbraw/zinc/84/57/97/350845797.db2.gz MDVGTGQJVABGRX-NSHDSACASA-N 1 2 274.324 0.904 50 0 CCAALO COC(=O)[C@H]1C[C@H]1C(=O)N1CCC(n2cc[nH+]c2)CC1 ZINC000170759087 350857800 /nfs/dbraw/zinc/85/78/00/350857800.db2.gz ZXZQNULGAYJXAH-NEPJUHHUSA-N 1 2 277.324 0.856 50 0 CCAALO O=C(NCCn1cccn1)c1ccc2[nH+]ccn2c1 ZINC000171745000 350932220 /nfs/dbraw/zinc/93/22/20/350932220.db2.gz ZWIOVBGWFDEUCN-UHFFFAOYSA-N 1 2 255.281 0.961 50 0 CCAALO COCCN1CCC[N@H+](Cc2cccnc2)CC1=O ZINC000190766065 351733275 /nfs/dbraw/zinc/73/32/75/351733275.db2.gz RARPAESCPAINHR-UHFFFAOYSA-N 1 2 263.341 0.762 50 0 CCAALO COCCN1CCC[N@@H+](Cc2cccnc2)CC1=O ZINC000190766065 351733278 /nfs/dbraw/zinc/73/32/78/351733278.db2.gz RARPAESCPAINHR-UHFFFAOYSA-N 1 2 263.341 0.762 50 0 CCAALO C[C@@H]1CN(c2nc[nH+]c(N)c2Cl)C[C@@H](CO)O1 ZINC000225490383 352006961 /nfs/dbraw/zinc/00/69/61/352006961.db2.gz UHMFEGWHLFCHSQ-RQJHMYQMSA-N 1 2 258.709 0.298 50 0 CCAALO CCC[C@@H](NC(=O)CNC(C)=O)c1[nH+]ccn1C ZINC000222483595 351982572 /nfs/dbraw/zinc/98/25/72/351982572.db2.gz UVGSWBCDIIUXEO-SNVBAGLBSA-N 1 2 252.318 0.514 50 0 CCAALO CCn1nc2c(cc1=O)C[N@H+]([C@@H]1C[C@@H](C)OC1=O)CC2 ZINC000229832609 352097030 /nfs/dbraw/zinc/09/70/30/352097030.db2.gz SBIWKYAUNJRBLV-BXKDBHETSA-N 1 2 277.324 0.325 50 0 CCAALO CCn1nc2c(cc1=O)C[N@@H+]([C@@H]1C[C@@H](C)OC1=O)CC2 ZINC000229832609 352097031 /nfs/dbraw/zinc/09/70/31/352097031.db2.gz SBIWKYAUNJRBLV-BXKDBHETSA-N 1 2 277.324 0.325 50 0 CCAALO Cc1nnsc1C[N@@H+](C)CCCS(=O)(=O)N(C)C ZINC000244719110 352311977 /nfs/dbraw/zinc/31/19/77/352311977.db2.gz LXFOWUMKVZLVNO-UHFFFAOYSA-N 1 2 292.430 0.560 50 0 CCAALO Cc1nnsc1C[N@H+](C)CCCS(=O)(=O)N(C)C ZINC000244719110 352311980 /nfs/dbraw/zinc/31/19/80/352311980.db2.gz LXFOWUMKVZLVNO-UHFFFAOYSA-N 1 2 292.430 0.560 50 0 CCAALO Cn1ccc(NC(=O)C[N@H+](Cc2cnn(C)c2)C2CC2)n1 ZINC000244795627 352313067 /nfs/dbraw/zinc/31/30/67/352313067.db2.gz RKHIGBKJBYIEAB-UHFFFAOYSA-N 1 2 288.355 0.757 50 0 CCAALO Cn1ccc(NC(=O)C[N@@H+](Cc2cnn(C)c2)C2CC2)n1 ZINC000244795627 352313071 /nfs/dbraw/zinc/31/30/71/352313071.db2.gz RKHIGBKJBYIEAB-UHFFFAOYSA-N 1 2 288.355 0.757 50 0 CCAALO CC(=O)N[C@H]1CCN(c2cc([C@H]3C[C@@H](O)C3)[nH+]c(C)n2)C1 ZINC000244873349 352314642 /nfs/dbraw/zinc/31/46/42/352314642.db2.gz WOQFVIXSSWTVME-RWMBFGLXSA-N 1 2 290.367 0.738 50 0 CCAALO CCOCC[N@@H+]1CCN(CCS(C)(=O)=O)C[C@H]1C ZINC000246307418 352360310 /nfs/dbraw/zinc/36/03/10/352360310.db2.gz ADTYSKBLAHGVCF-GFCCVEGCSA-N 1 2 278.418 0.074 50 0 CCAALO CCOCC[N@H+]1CCN(CCS(C)(=O)=O)C[C@H]1C ZINC000246307418 352360313 /nfs/dbraw/zinc/36/03/13/352360313.db2.gz ADTYSKBLAHGVCF-GFCCVEGCSA-N 1 2 278.418 0.074 50 0 CCAALO COCC[N@H+]1C[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)O2 ZINC000257177202 352548002 /nfs/dbraw/zinc/54/80/02/352548002.db2.gz DLLTXZPXYXBPHH-BETUJISGSA-N 1 2 268.357 0.345 50 0 CCAALO COCC[N@@H+]1C[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)O2 ZINC000257177202 352548004 /nfs/dbraw/zinc/54/80/04/352548004.db2.gz DLLTXZPXYXBPHH-BETUJISGSA-N 1 2 268.357 0.345 50 0 CCAALO C/C(=C/C(=O)NC[C@H](O)C[NH+]1CCOCC1)C(C)(C)C ZINC000606442608 363287452 /nfs/dbraw/zinc/28/74/52/363287452.db2.gz OBRNAPYFCFZCBW-SUIFULHWSA-N 1 2 284.400 0.788 50 0 CCAALO Cc1cccn2cc(CNC(=O)CCCn3cnnn3)[nH+]c12 ZINC000299786769 354052681 /nfs/dbraw/zinc/05/26/81/354052681.db2.gz XJCNSNYFGXTFLI-UHFFFAOYSA-N 1 2 299.338 0.726 50 0 CCAALO COCCn1c[nH+]cc1CNC(=O)[C@]1(C)CC(C)=NO1 ZINC000299797930 354054219 /nfs/dbraw/zinc/05/42/19/354054219.db2.gz DBAXZSJWWXMUMM-ZDUSSCGKSA-N 1 2 280.328 0.701 50 0 CCAALO COc1cc(C[NH+]2CCN(CC(N)=O)CC2)ccn1 ZINC000330510819 354387014 /nfs/dbraw/zinc/38/70/14/354387014.db2.gz DSODSNJJZNRLGN-UHFFFAOYSA-N 1 2 264.329 0.743 50 0 CCAALO COc1cc(CN2CC[NH+](CC(N)=O)CC2)ccn1 ZINC000330510819 354387018 /nfs/dbraw/zinc/38/70/18/354387018.db2.gz DSODSNJJZNRLGN-UHFFFAOYSA-N 1 2 264.329 0.743 50 0 CCAALO CC[C@@H](C(=O)N(C)CC1(CO)CCC1)[NH+]1CCOCC1 ZINC000584904105 359243731 /nfs/dbraw/zinc/24/37/31/359243731.db2.gz WKWYPPRSTVZXSY-ZDUSSCGKSA-N 1 2 284.400 0.718 50 0 CCAALO O=C([C@@H]1CCCO1)N1CCN(c2cccc[nH+]2)CC1 ZINC000004749759 296021047 /nfs/dbraw/zinc/02/10/47/296021047.db2.gz IGEAOEFDPIDREO-LBPRGKRZSA-N 1 2 261.325 0.909 50 0 CCAALO C[NH+]1CCN(C(=O)c2ccnc(O[C@@H]3CCOC3)c2)CC1 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C[C@H]1C[N@@H+](CC(=O)Nc2ccn(C)n2)CCCO1 ZINC000244816811 389204637 /nfs/dbraw/zinc/20/46/37/389204637.db2.gz SOTQILQYHNJMIB-JTQLQIEISA-N 1 2 252.318 0.469 50 0 CCAALO COc1cccc(C[N@@H+]2CC[C@H]3OCC(=O)N[C@H]3C2)c1F ZINC000253397271 389268025 /nfs/dbraw/zinc/26/80/25/389268025.db2.gz UYFAVQOEYPYGJN-NWDGAFQWSA-N 1 2 294.326 0.924 50 0 CCAALO COc1cccc(C[N@H+]2CC[C@H]3OCC(=O)N[C@H]3C2)c1F ZINC000253397271 389268027 /nfs/dbraw/zinc/26/80/27/389268027.db2.gz UYFAVQOEYPYGJN-NWDGAFQWSA-N 1 2 294.326 0.924 50 0 CCAALO Cc1cc(C[N@@H+]2CCCN(S(=O)(=O)C3CC3)CC2)on1 ZINC000374828848 389611812 /nfs/dbraw/zinc/61/18/12/389611812.db2.gz LTGNIYVJMJSOQD-UHFFFAOYSA-N 1 2 299.396 0.983 50 0 CCAALO Cc1cc(C[N@H+]2CCCN(S(=O)(=O)C3CC3)CC2)on1 ZINC000374828848 389611817 /nfs/dbraw/zinc/61/18/17/389611817.db2.gz LTGNIYVJMJSOQD-UHFFFAOYSA-N 1 2 299.396 0.983 50 0 CCAALO C[C@@H](C(=O)NC1(C(N)=O)CCCC1)n1cc[nH+]c1 ZINC000426541739 389671718 /nfs/dbraw/zinc/67/17/18/389671718.db2.gz XANXYTZBARILHY-VIFPVBQESA-N 1 2 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OC[C@H]1CCCN1c1cc(NC[C@@H]2CCOC2)nc[nH+]1 ZINC000072276185 176356004 /nfs/dbraw/zinc/35/60/04/176356004.db2.gz SYOVPRDDKWZCJQ-NWDGAFQWSA-N 1 2 278.356 0.886 50 0 CCAALO Cc1nnc2n1C[C@@H](CNc1[nH+]cnc3c1cnn3C)CC2 ZINC000072276444 176356598 /nfs/dbraw/zinc/35/65/98/176356598.db2.gz XQICXGXSPZUYTJ-SNVBAGLBSA-N 1 2 298.354 0.938 50 0 CCAALO CCC[NH+]1CCN(S(=O)(=O)C[C@H]2CCCCO2)CC1 ZINC000084755332 544493024 /nfs/dbraw/zinc/49/30/24/544493024.db2.gz WOMICYWFBFXVAI-CYBMUJFWSA-N 1 2 290.429 0.913 50 0 CCAALO Cn1cc(N2CCN(c3cccc[nH+]3)CC2=O)cn1 ZINC000089755878 279340259 /nfs/dbraw/zinc/34/02/59/279340259.db2.gz XTZDOXDDCFUQIU-UHFFFAOYSA-N 1 2 257.297 0.668 50 0 CCAALO C[C@@H]1CN(c2nc[nH+]c(N)c2Cl)CC[S@@](=O)C1 ZINC000277758737 288282661 /nfs/dbraw/zinc/28/26/61/288282661.db2.gz KFBPVOMZAYDVLX-IWEMQMMOSA-N 1 2 274.777 0.917 50 0 CCAALO NC(=O)[C@H]1CCCC[N@@H+]1CC(=O)NCc1ccc(F)cc1 ZINC000009256255 303326932 /nfs/dbraw/zinc/32/69/32/303326932.db2.gz DSOCWJAHEGRAIQ-CYBMUJFWSA-N 1 2 293.342 0.782 50 0 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/nfs/dbraw/zinc/65/31/70/349653170.db2.gz VGTMJVURLJGGML-CYBMUJFWSA-N 1 2 297.399 0.178 50 0 CCAALO Nc1c(=O)c(=O)c1N1CC[NH+](Cc2ccccc2)CC1 ZINC000100329554 349657033 /nfs/dbraw/zinc/65/70/33/349657033.db2.gz CICOABKSGCDTEC-UHFFFAOYSA-N 1 2 271.320 0.187 50 0 CCAALO CCOC(=O)CC[C@H](C)[N@@H+]1CCO[C@H](CC(=O)OC)C1 ZINC000253415756 352534570 /nfs/dbraw/zinc/53/45/70/352534570.db2.gz UYBZQJTYVRPTPZ-NWDGAFQWSA-N 1 2 287.356 0.982 50 0 CCAALO CCOC(=O)CC[C@H](C)[N@H+]1CCO[C@H](CC(=O)OC)C1 ZINC000253415756 352534575 /nfs/dbraw/zinc/53/45/75/352534575.db2.gz UYBZQJTYVRPTPZ-NWDGAFQWSA-N 1 2 287.356 0.982 50 0 CCAALO C[N@@H+]1CCO[C@@H](C(=O)Nc2cc(F)ccc2O)C1 ZINC000096461240 529782478 /nfs/dbraw/zinc/78/24/78/529782478.db2.gz SJTSLIHGXLVPNX-LLVKDONJSA-N 1 2 254.261 0.800 50 0 CCAALO C[N@H+]1CCO[C@@H](C(=O)Nc2cc(F)ccc2O)C1 ZINC000096461240 529782479 /nfs/dbraw/zinc/78/24/79/529782479.db2.gz SJTSLIHGXLVPNX-LLVKDONJSA-N 1 2 254.261 0.800 50 0 CCAALO Cc1nn(C)c2nc[nH+]c(N3[C@@H]4CC[C@H]3CNC(=O)C4)c12 ZINC000072422166 282291191 /nfs/dbraw/zinc/29/11/91/282291191.db2.gz WNKSYWZGLOVDDY-ZJUUUORDSA-N 1 2 286.339 0.529 50 0 CCAALO CC1(C)CN=C(N2CC[NH+](CCn3cncn3)CC2)S1 ZINC000085821403 179183780 /nfs/dbraw/zinc/18/37/80/179183780.db2.gz CGCPBBNCOSQKGY-UHFFFAOYSA-N 1 2 294.428 0.777 50 0 CCAALO Cc1nc2ncc3c(ccn(CCc4c[nH+]c[nH]4)c3=O)n2n1 ZINC000013638742 348028365 /nfs/dbraw/zinc/02/83/65/348028365.db2.gz XUNYIYBCQCJLJS-UHFFFAOYSA-N 1 2 295.306 0.713 50 0 CCAALO Cc1nc2ncc3c(ccn(CCc4c[nH]c[nH+]4)c3=O)n2n1 ZINC000013638742 348028367 /nfs/dbraw/zinc/02/83/67/348028367.db2.gz XUNYIYBCQCJLJS-UHFFFAOYSA-N 1 2 295.306 0.713 50 0 CCAALO COC(=O)C1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000009531913 348014042 /nfs/dbraw/zinc/01/40/42/348014042.db2.gz ZWGCDFBTJDDTDH-UHFFFAOYSA-N 1 2 275.312 0.753 50 0 CCAALO COc1ccccc1C[NH+]1CCN(S(C)(=O)=O)CC1 ZINC000019570500 348064686 /nfs/dbraw/zinc/06/46/86/348064686.db2.gz WQYLZDSTKLUILU-UHFFFAOYSA-N 1 2 284.381 0.772 50 0 CCAALO COc1ccc(C[NH+]2CCN(CCOCCO)CC2)cc1 ZINC000019606966 348065903 /nfs/dbraw/zinc/06/59/03/348065903.db2.gz UKQUXIWDAXTJSP-UHFFFAOYSA-N 1 2 294.395 0.822 50 0 CCAALO O=C(c1cccc(F)c1)N1CC[NH+](CCO)CC1 ZINC000019911442 348074173 /nfs/dbraw/zinc/07/41/73/348074173.db2.gz QWZQHEGZUCPJTA-UHFFFAOYSA-N 1 2 252.289 0.576 50 0 CCAALO COc1ccccc1OC[C@H](O)C[NH+]1CCOCC1 ZINC000019973530 348074912 /nfs/dbraw/zinc/07/49/12/348074912.db2.gz BPTSETPBOXPPTB-GFCCVEGCSA-N 1 2 267.325 0.767 50 0 CCAALO Cc1cc([C@H]2CCC[N@@H+]2CC(=O)NC(N)=O)no1 ZINC000027883026 348102492 /nfs/dbraw/zinc/10/24/92/348102492.db2.gz KNEIRUCDLKAYEZ-SECBINFHSA-N 1 2 252.274 0.315 50 0 CCAALO Cc1cc([C@H]2CCC[N@H+]2CC(=O)NC(N)=O)no1 ZINC000027883026 348102494 /nfs/dbraw/zinc/10/24/94/348102494.db2.gz KNEIRUCDLKAYEZ-SECBINFHSA-N 1 2 252.274 0.315 50 0 CCAALO O=C(NCC[NH+]1CCOCC1)c1[nH]ncc1Cl ZINC000032610850 348135383 /nfs/dbraw/zinc/13/53/83/348135383.db2.gz LKZROMANJBGAOQ-UHFFFAOYSA-N 1 2 258.709 0.125 50 0 CCAALO O=C(C[NH+]1CCC(O)CC1)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000032664929 348137888 /nfs/dbraw/zinc/13/78/88/348137888.db2.gz GXMGCWKDLWKWOR-UHFFFAOYSA-N 1 2 290.323 0.251 50 0 CCAALO C[C@@H]1C[NH+](CCn2nc3ccccn3c2=O)C[C@@H](C)O1 ZINC000032777960 348139214 /nfs/dbraw/zinc/13/92/14/348139214.db2.gz MIZSNFZUYBRNCE-VXGBXAGGSA-N 1 2 276.340 0.605 50 0 CCAALO CCS(=O)(=O)c1ccc(N2CC[NH+](C)CC2)cc1N ZINC000042783773 348294992 /nfs/dbraw/zinc/29/49/92/348294992.db2.gz NWGXVHXYHXKWFY-UHFFFAOYSA-N 1 2 283.397 0.814 50 0 CCAALO O=C(c1ccc[nH]c1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000051319560 348488293 /nfs/dbraw/zinc/48/82/93/348488293.db2.gz OWCLHTXXMVCBEY-UHFFFAOYSA-N 1 2 284.319 0.732 50 0 CCAALO CC(=O)N1CCC[N@@H+](CC(=O)Nc2cc(C)nn2C)CC1 ZINC000053844537 348535253 /nfs/dbraw/zinc/53/52/53/348535253.db2.gz LQFXBHPNLBAIGJ-UHFFFAOYSA-N 1 2 293.371 0.221 50 0 CCAALO CC(=O)N1CCC[N@H+](CC(=O)Nc2cc(C)nn2C)CC1 ZINC000053844537 348535256 /nfs/dbraw/zinc/53/52/56/348535256.db2.gz LQFXBHPNLBAIGJ-UHFFFAOYSA-N 1 2 293.371 0.221 50 0 CCAALO O=C(COc1ncccn1)NCCCn1cc[nH+]c1 ZINC000056906855 348596195 /nfs/dbraw/zinc/59/61/95/348596195.db2.gz RNOFRZOZKMIGOL-UHFFFAOYSA-N 1 2 261.285 0.258 50 0 CCAALO CCOCCCNC(=O)NCCCn1cc[nH+]c1 ZINC000060895277 348648806 /nfs/dbraw/zinc/64/88/06/348648806.db2.gz JRGWEMNGTFDWKP-UHFFFAOYSA-N 1 2 254.334 0.999 50 0 CCAALO CCc1ncncc1C(=O)NCC[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000065447600 348716470 /nfs/dbraw/zinc/71/64/70/348716470.db2.gz CTNOBRUWFAXYBE-VXGBXAGGSA-N 1 2 292.383 0.878 50 0 CCAALO Cc1cccc(C)c1OC1C[NH+](C(CO)CO)C1 ZINC000065461331 348717326 /nfs/dbraw/zinc/71/73/26/348717326.db2.gz CKAWARPOHRHKQI-UHFFFAOYSA-N 1 2 251.326 0.720 50 0 CCAALO CC(=O)NCCC(=O)N[C@@H]1CCc2[nH+]c(C)cn2C1 ZINC000065466047 348717545 /nfs/dbraw/zinc/71/75/45/348717545.db2.gz SAZSKFLJEYZZTK-LLVKDONJSA-N 1 2 264.329 0.149 50 0 CCAALO C[C@H]1CCCCN1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000065605834 348723092 /nfs/dbraw/zinc/72/30/92/348723092.db2.gz ODRDTDPRISNJJJ-NSHDSACASA-N 1 2 261.391 0.353 50 0 CCAALO COC(=O)[C@@H]1C[C@H](NC(=O)NC2CCCCC2)C[N@@H+]1C 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C[N@H+]1CCO[C@@H](CNCc2nc(-c3ccoc3)no2)C1 ZINC000069589908 348853226 /nfs/dbraw/zinc/85/32/26/348853226.db2.gz ZHLMPZBNSJZWBE-NSHDSACASA-N 1 2 278.312 0.750 50 0 CCAALO CN1CCO[C@@H](C[NH2+]Cc2nc(-c3ccoc3)no2)C1 ZINC000069589908 348853228 /nfs/dbraw/zinc/85/32/28/348853228.db2.gz ZHLMPZBNSJZWBE-NSHDSACASA-N 1 2 278.312 0.750 50 0 CCAALO NC(=O)C[N@@H+]1CCCN(C(=O)/C=C/c2ccsc2)CC1 ZINC000069617465 348855687 /nfs/dbraw/zinc/85/56/87/348855687.db2.gz CHUIEJQKTPXGED-NSCUHMNNSA-N 1 2 293.392 0.781 50 0 CCAALO NC(=O)C[N@H+]1CCCN(C(=O)/C=C/c2ccsc2)CC1 ZINC000069617465 348855690 /nfs/dbraw/zinc/85/56/90/348855690.db2.gz CHUIEJQKTPXGED-NSCUHMNNSA-N 1 2 293.392 0.781 50 0 CCAALO CCOP(=O)(C[NH+](CCO)CCO)OCC ZINC000071782799 348911121 /nfs/dbraw/zinc/91/11/21/348911121.db2.gz CCJKFLLIJCGHMO-UHFFFAOYSA-N 1 2 255.251 0.497 50 0 CCAALO Cc1noc(COCC(=O)N[C@H]2CCc3[nH+]ccn3C2)n1 ZINC000072284657 348920501 /nfs/dbraw/zinc/92/05/01/348920501.db2.gz XADDGIIDZQLHMN-JTQLQIEISA-N 1 2 291.311 0.222 50 0 CCAALO COCCS(=O)(=O)N1CCC[C@H]1Cn1cc[nH+]c1 ZINC000076050115 349065466 /nfs/dbraw/zinc/06/54/66/349065466.db2.gz CTUNWAUKXVWDKQ-NSHDSACASA-N 1 2 273.358 0.324 50 0 CCAALO Cn1cc(S(=O)(=O)N2CCc3c[nH+]ccc32)cn1 ZINC000084015490 349313420 /nfs/dbraw/zinc/31/34/20/349313420.db2.gz LYQYUMYHXYZJIO-UHFFFAOYSA-N 1 2 264.310 0.567 50 0 CCAALO Cc1ccc2nnc(CNc3[nH+]cnc4c3cnn4C)n2n1 ZINC000170606555 350847724 /nfs/dbraw/zinc/84/77/24/350847724.db2.gz YAHRPMJTAJQOFZ-UHFFFAOYSA-N 1 2 295.310 0.722 50 0 CCAALO c1nn(-c2ncccn2)c2nc[nH+]c(N[C@@H]3CCOC3)c12 ZINC000188887004 351636344 /nfs/dbraw/zinc/63/63/44/351636344.db2.gz BHNMKIJFMLYPAK-SECBINFHSA-N 1 2 283.295 0.806 50 0 CCAALO COCCn1ccnc1C[N@@H+]1CCC[C@@H](NC(C)=O)C1 ZINC000215628199 351936924 /nfs/dbraw/zinc/93/69/24/351936924.db2.gz RTYZJOMQPLUCLR-CYBMUJFWSA-N 1 2 280.372 0.630 50 0 CCAALO COCCn1ccnc1C[N@H+]1CCC[C@@H](NC(C)=O)C1 ZINC000215628199 351936926 /nfs/dbraw/zinc/93/69/26/351936926.db2.gz RTYZJOMQPLUCLR-CYBMUJFWSA-N 1 2 280.372 0.630 50 0 CCAALO COCCn1cc[nH+]c1CN1CCC[C@@H](NC(C)=O)C1 ZINC000215628199 351936928 /nfs/dbraw/zinc/93/69/28/351936928.db2.gz RTYZJOMQPLUCLR-CYBMUJFWSA-N 1 2 280.372 0.630 50 0 CCAALO Cc1c(C(=O)N(C)CC[NH+]2CCOCC2)ccn1C ZINC000195196006 351903532 /nfs/dbraw/zinc/90/35/32/351903532.db2.gz GUFGQJFGHPMBEW-UHFFFAOYSA-N 1 2 265.357 0.738 50 0 CCAALO CC(=O)N[C@@H]1CCC[N@@H+]([C@@H](C(N)=O)c2ccccc2)C1 ZINC000222039964 351981186 /nfs/dbraw/zinc/98/11/86/351981186.db2.gz QLCUVAGQDXXBEF-ZIAGYGMSSA-N 1 2 275.352 0.814 50 0 CCAALO CC(=O)N[C@@H]1CCC[N@H+]([C@@H](C(N)=O)c2ccccc2)C1 ZINC000222039964 351981189 /nfs/dbraw/zinc/98/11/89/351981189.db2.gz QLCUVAGQDXXBEF-ZIAGYGMSSA-N 1 2 275.352 0.814 50 0 CCAALO Nc1[nH+]cnc(NC[C@H]2CCCS2(=O)=O)c1Cl ZINC000225481876 352006400 /nfs/dbraw/zinc/00/64/00/352006400.db2.gz QQEMILBTESNPRR-ZCFIWIBFSA-N 1 2 276.749 0.701 50 0 CCAALO C[C@@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)[N@@H+]1CC[C@@H](C)C1 ZINC000229336939 352090082 /nfs/dbraw/zinc/09/00/82/352090082.db2.gz 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/nfs/dbraw/zinc/35/56/59/283355659.db2.gz VLBUDQBDNNHDPA-VXGBXAGGSA-N 1 2 284.743 0.560 50 0 CCAALO NC(=O)[C@H]1C[N@@H+](C[C@@H](O)c2ccccc2Cl)CCO1 ZINC000222052192 283355664 /nfs/dbraw/zinc/35/56/64/283355664.db2.gz VLBUDQBDNNHDPA-VXGBXAGGSA-N 1 2 284.743 0.560 50 0 CCAALO CN(CC[NH+]1CCOCC1)C(=O)c1nc2cccnc2[nH]1 ZINC000584891796 359231360 /nfs/dbraw/zinc/23/13/60/359231360.db2.gz WWOJZYHJKMLVJL-UHFFFAOYSA-N 1 2 289.339 0.362 50 0 CCAALO CC1=NO[C@](C)(C(=O)N(C)CCn2cc[nH+]c2)C1 ZINC000584901005 359242002 /nfs/dbraw/zinc/24/20/02/359242002.db2.gz HATMFEWOWYFQDW-LBPRGKRZSA-N 1 2 250.302 0.896 50 0 CCAALO Cc1scc(C(=O)NC[C@@H](O)C[NH+]2CCOCC2)c1C ZINC000179730996 189216970 /nfs/dbraw/zinc/21/69/70/189216970.db2.gz NMPRKMHRQHMTFA-GFCCVEGCSA-N 1 2 298.408 0.788 50 0 CCAALO C[C@H]1OCC[C@@H]1S(=O)(=O)N1CCc2c[nH+]ccc21 ZINC000184454028 189386411 /nfs/dbraw/zinc/38/64/11/189386411.db2.gz COGRLJFBKIMTFM-SKDRFNHKSA-N 1 2 268.338 0.951 50 0 CCAALO COCC[C@@H]1COCCN1C(=O)CCc1[nH]cc[nH+]1 ZINC000330919194 203389764 /nfs/dbraw/zinc/38/97/64/203389764.db2.gz NXKUTSKKBWYGLM-LLVKDONJSA-N 1 2 267.329 0.606 50 0 CCAALO O=C1CNc2[nH+]cnc(N3CCSCC3)c2N1 ZINC000041121698 296339721 /nfs/dbraw/zinc/33/97/21/296339721.db2.gz ZBIXFICMKPNBPF-UHFFFAOYSA-N 1 2 251.315 0.394 50 0 CCAALO O=C1CNc2nc[nH+]c(N3CCSCC3)c2N1 ZINC000041121698 296339724 /nfs/dbraw/zinc/33/97/24/296339724.db2.gz ZBIXFICMKPNBPF-UHFFFAOYSA-N 1 2 251.315 0.394 50 0 CCAALO Cn1c(O)c([C@@H]2[NH2+]CCc3ccccc32)c(=O)n(C)c1=O ZINC000020113207 388794291 /nfs/dbraw/zinc/79/42/91/388794291.db2.gz YHTABYITLXLOPB-GFCCVEGCSA-N 1 2 287.319 0.025 50 0 biogenic CCAALO C[NH+]1CCN(C(=O)c2cn3c4c(cccc4c2=O)CC3)CC1 ZINC000033088769 388834357 /nfs/dbraw/zinc/83/43/57/388834357.db2.gz MILXIJMDKWHGQH-UHFFFAOYSA-N 1 2 297.358 0.945 50 0 CCAALO C[C@H](Cn1cc[nH+]c1)NC(=O)Nc1nncs1 ZINC000047498040 388880136 /nfs/dbraw/zinc/88/01/36/388880136.db2.gz GDWCTXSYCRCFNH-SSDOTTSWSA-N 1 2 252.303 0.945 50 0 CCAALO CCCC[N@H+](CC(N)=O)CC(=O)N(C)Cc1ccco1 ZINC000048048434 388886915 /nfs/dbraw/zinc/88/69/15/388886915.db2.gz FPPCNLPMGPCLOU-UHFFFAOYSA-N 1 2 281.356 0.825 50 0 CCAALO CCCC[N@@H+](CC(N)=O)CC(=O)N(C)Cc1ccco1 ZINC000048048434 388886919 /nfs/dbraw/zinc/88/69/19/388886919.db2.gz FPPCNLPMGPCLOU-UHFFFAOYSA-N 1 2 281.356 0.825 50 0 CCAALO COCCN1CC[N@H+](Cc2ccn(C)c2)CC1=O ZINC000097235613 389067062 /nfs/dbraw/zinc/06/70/62/389067062.db2.gz ZMFJBRHCSPXPBB-UHFFFAOYSA-N 1 2 251.330 0.316 50 0 CCAALO COCCN1CC[N@@H+](Cc2ccn(C)c2)CC1=O ZINC000097235613 389067065 /nfs/dbraw/zinc/06/70/65/389067065.db2.gz ZMFJBRHCSPXPBB-UHFFFAOYSA-N 1 2 251.330 0.316 50 0 CCAALO CCCn1ncnc1[C@@H](C)NC(=O)Cn1cc[nH+]c1 ZINC000219626176 389138226 /nfs/dbraw/zinc/13/82/26/389138226.db2.gz FWUUZYBNAIDNBD-SNVBAGLBSA-N 1 2 262.317 0.762 50 0 CCAALO CO[C@]1(C)C[C@H](N(C)C(=O)CN2CC[NH2+]CC2=O)C1(C)C ZINC000237269953 389185955 /nfs/dbraw/zinc/18/59/55/389185955.db2.gz DSHHZFTVFOZMHK-XHDPSFHLSA-N 1 2 297.399 0.080 50 0 CCAALO [NH3+][C@H]1CC[C@@H](C[N@H+]2CCO[C@]3(C2)C[NH2+]CCOC3)CC1 ZINC000244691584 389204307 /nfs/dbraw/zinc/20/43/07/389204307.db2.gz JFIXZGXGOBCKGX-ZNMIVQPWSA-N 1 2 283.416 0.195 50 0 CCAALO C[N@@H+]1CCO[C@@H](CNC(=O)CCC(=O)NC2CCCC2)C1 ZINC000124877288 389162568 /nfs/dbraw/zinc/16/25/68/389162568.db2.gz NUEDSNOTNFPFES-ZDUSSCGKSA-N 1 2 297.399 0.272 50 0 CCAALO C[N@H+]1CCO[C@@H](CNC(=O)CCC(=O)NC2CCCC2)C1 ZINC000124877288 389162571 /nfs/dbraw/zinc/16/25/71/389162571.db2.gz NUEDSNOTNFPFES-ZDUSSCGKSA-N 1 2 297.399 0.272 50 0 CCAALO C[C@@H]1CCC[C@H](C)[N@H+]1CC(=O)NCc1n[nH]c(=O)[nH]1 ZINC000426407500 389665375 /nfs/dbraw/zinc/66/53/75/389665375.db2.gz GVJNANCXGHNRID-DTORHVGOSA-N 1 2 267.333 0.389 50 0 CCAALO C[C@@H]1CCC[C@H](C)[N@@H+]1CC(=O)NCc1n[nH]c(=O)[nH]1 ZINC000426407500 389665379 /nfs/dbraw/zinc/66/53/79/389665379.db2.gz GVJNANCXGHNRID-DTORHVGOSA-N 1 2 267.333 0.389 50 0 CCAALO Cc1[nH]nc(C(=O)N2CC[N@@H+](C)[C@@H](CCO)C2)c1Cl ZINC000426531759 389671447 /nfs/dbraw/zinc/67/14/47/389671447.db2.gz OWKLODHPSHDFHR-VIFPVBQESA-N 1 2 286.763 0.510 50 0 CCAALO Cc1[nH]nc(C(=O)N2CC[N@H+](C)[C@@H](CCO)C2)c1Cl ZINC000426531759 389671451 /nfs/dbraw/zinc/67/14/51/389671451.db2.gz OWKLODHPSHDFHR-VIFPVBQESA-N 1 2 286.763 0.510 50 0 CCAALO CCC(=O)NCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000049082505 134920688 /nfs/dbraw/zinc/92/06/88/134920688.db2.gz RYVGHKFPBPPKLO-UHFFFAOYSA-N 1 2 276.340 0.256 50 0 CCAALO COc1cc(N2C[C@@H](C)[C@](O)(C3CC3)C2)nc(N)[nH+]1 ZINC000091650119 286231284 /nfs/dbraw/zinc/23/12/84/286231284.db2.gz HZXQCICVJGAQJS-OQPBUACISA-N 1 2 264.329 0.665 50 0 CCAALO COc1cc(N2C[C@@H](C)[C@](O)(C3CC3)C2)[nH+]c(N)n1 ZINC000091650119 286231285 /nfs/dbraw/zinc/23/12/85/286231285.db2.gz HZXQCICVJGAQJS-OQPBUACISA-N 1 2 264.329 0.665 50 0 CCAALO CSc1nc(N)c(I)c(N)[nH+]1 ZINC000085999768 286734424 /nfs/dbraw/zinc/73/44/24/286734424.db2.gz UGHMJPIINUNWIA-UHFFFAOYSA-N 1 2 282.110 0.968 50 0 CCAALO CC[N@H+](CC(=O)Nc1ccc(OC)cc1)[C@H](C)C(N)=O ZINC000007290670 170276531 /nfs/dbraw/zinc/27/65/31/170276531.db2.gz GWUKSBIWMAZQJS-SNVBAGLBSA-N 1 2 279.340 0.829 50 0 CCAALO CC[N@@H+](CC(=O)Nc1ccc(OC)cc1)[C@H](C)C(N)=O ZINC000007290670 170276532 /nfs/dbraw/zinc/27/65/32/170276532.db2.gz GWUKSBIWMAZQJS-SNVBAGLBSA-N 1 2 279.340 0.829 50 0 CCAALO COC(=O)c1cc(C)n(C[NH+]2CCC3(CC2)OCCO3)n1 ZINC000044979952 411634426 /nfs/dbraw/zinc/63/44/26/411634426.db2.gz USJJTQRWUDHAAF-UHFFFAOYSA-N 1 2 295.339 0.775 50 0 CCAALO Cn1nc([C@H]2CCC[N@@H+]2CCn2cccn2)nc1N ZINC000284396963 196046873 /nfs/dbraw/zinc/04/68/73/196046873.db2.gz WDCIDUFFBLOSJS-SNVBAGLBSA-N 1 2 261.333 0.431 50 0 CCAALO Cn1nc([C@H]2CCC[N@H+]2CCn2cccn2)nc1N ZINC000284396963 196046875 /nfs/dbraw/zinc/04/68/75/196046875.db2.gz WDCIDUFFBLOSJS-SNVBAGLBSA-N 1 2 261.333 0.431 50 0 CCAALO COC(=O)[C@H](C[NH+]1CCOCC1)[C@H](O)c1ccncc1 ZINC000012540326 170495705 /nfs/dbraw/zinc/49/57/05/170495705.db2.gz WWVVZNAHAXGPQW-CHWSQXEVSA-N 1 2 280.324 0.236 50 0 CCAALO Cc1nn(C)c(C(=O)NCC[NH+]2CCOCC2)c1Cl ZINC000020608334 171267372 /nfs/dbraw/zinc/26/73/72/171267372.db2.gz SQMAFUGOSISKMT-UHFFFAOYSA-N 1 2 286.763 0.444 50 0 CCAALO COC(=O)c1ccccc1-n1nnnc1C[NH+](C)C ZINC000035178169 172031354 /nfs/dbraw/zinc/03/13/54/172031354.db2.gz FGJVPSQDQMVFRM-UHFFFAOYSA-N 1 2 261.285 0.511 50 0 CCAALO COC(=O)CCCNC(=O)C[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000040465993 174274693 /nfs/dbraw/zinc/27/46/93/174274693.db2.gz LPTUMVHZDNDTDT-GHMZBOCLSA-N 1 2 272.345 0.165 50 0 CCAALO O=C(NC[C@H]([C@@H]1CCOC1)[NH+]1CCOCC1)c1ccco1 ZINC000044911454 175275950 /nfs/dbraw/zinc/27/59/50/175275950.db2.gz OLUBSPRZJGRCMK-CHWSQXEVSA-N 1 2 294.351 0.747 50 0 CCAALO Cc1nnc(NC(=O)N[C@H](C)C[NH+]2CCOCC2)s1 ZINC000044937005 175281602 /nfs/dbraw/zinc/28/16/02/175281602.db2.gz BMOLMPLWIXJOIV-MRVPVSSYSA-N 1 2 285.373 0.689 50 0 CCAALO CCOC[C@H](O)C[NH+]1CCN(C(=O)c2cc(C)on2)CC1 ZINC000069877872 175859942 /nfs/dbraw/zinc/85/99/42/175859942.db2.gz QEOHXBKQYWRDNM-GFCCVEGCSA-N 1 2 297.355 0.138 50 0 CCAALO O=C(C[N@@H+]1CCC[C@@H]1Cn1cncn1)Nc1nccs1 ZINC000071875153 176285015 /nfs/dbraw/zinc/28/50/15/176285015.db2.gz XMEOLIBPMAXYCR-SNVBAGLBSA-N 1 2 292.368 0.838 50 0 CCAALO O=C(C[N@H+]1CCC[C@@H]1Cn1cncn1)Nc1nccs1 ZINC000071875153 176285016 /nfs/dbraw/zinc/28/50/16/176285016.db2.gz XMEOLIBPMAXYCR-SNVBAGLBSA-N 1 2 292.368 0.838 50 0 CCAALO O=C(c1cn[nH]n1)N1CCC(Nc2cccc[nH+]2)CC1 ZINC000072144550 176324230 /nfs/dbraw/zinc/32/42/30/176324230.db2.gz KZSXYHIKKPAQJV-UHFFFAOYSA-N 1 2 272.312 0.916 50 0 CCAALO O[C@H](C[C@H](O)C[NH+]1CCOCC1)c1ccccc1 ZINC000082055889 544484149 /nfs/dbraw/zinc/48/41/49/544484149.db2.gz BOEAGPFECFVNRK-UONOGXRCSA-N 1 2 251.326 0.803 50 0 CCAALO CCN(CC)C(=O)CN(C)c1cc(NC)[nH+]cn1 ZINC000130586158 544615920 /nfs/dbraw/zinc/61/59/20/544615920.db2.gz LMGQRPPMRWYRCF-UHFFFAOYSA-N 1 2 251.334 0.823 50 0 CCAALO CCN(CC)C(=O)CN(C)c1cc(NC)nc[nH+]1 ZINC000130586158 544615924 /nfs/dbraw/zinc/61/59/24/544615924.db2.gz LMGQRPPMRWYRCF-UHFFFAOYSA-N 1 2 251.334 0.823 50 0 CCAALO CC(=O)N1[C@@H]([NH2+]CC(N)=O)C[C@@H](C)N1c1ccccc1 ZINC000057254381 278074993 /nfs/dbraw/zinc/07/49/93/278074993.db2.gz XIKFHJBQBYLPKB-QMTHXVAHSA-N 1 2 276.340 0.450 50 0 CCAALO C[N@@H+]1CCO[C@H](C(=O)N2CCO[C@H]3CCCC[C@@H]32)C1 ZINC000089385608 290102285 /nfs/dbraw/zinc/10/22/85/290102285.db2.gz RQHPOWFZIUMPGR-AVGNSLFASA-N 1 2 268.357 0.487 50 0 CCAALO C[N@H+]1CCO[C@H](C(=O)N2CCO[C@H]3CCCC[C@@H]32)C1 ZINC000089385608 290102289 /nfs/dbraw/zinc/10/22/89/290102289.db2.gz RQHPOWFZIUMPGR-AVGNSLFASA-N 1 2 268.357 0.487 50 0 CCAALO Cc1ncnc(C)c1C(=O)NCCc1[nH+]ccn1C ZINC000534574552 328309461 /nfs/dbraw/zinc/30/94/61/328309461.db2.gz RQGLAUNINTTZJU-UHFFFAOYSA-N 1 2 259.313 0.799 50 0 CCAALO CC(C)[C@@H](NC(=O)CSCC(N)=O)c1[nH+]ccn1C ZINC000534641745 328328869 /nfs/dbraw/zinc/32/88/69/328328869.db2.gz MZPQFCHQTDTJSF-LLVKDONJSA-N 1 2 284.385 0.452 50 0 CCAALO Cc1nnnn1CCC(=O)N[C@H](c1[nH+]ccn1C)C(C)C ZINC000534675384 328355954 /nfs/dbraw/zinc/35/59/54/328355954.db2.gz FYTZKITYIWBEMM-LBPRGKRZSA-N 1 2 291.359 0.619 50 0 CCAALO CS(=O)(=O)c1ccc(NC(=O)Cn2cc[nH+]c2)cc1 ZINC000010809888 326829821 /nfs/dbraw/zinc/82/98/21/326829821.db2.gz HQETUJMAKQGOLS-UHFFFAOYSA-N 1 2 279.321 0.925 50 0 CCAALO Nc1nc(CCC(=O)NCCc2c[nH+]c[nH]2)cs1 ZINC000097819425 534746854 /nfs/dbraw/zinc/74/68/54/534746854.db2.gz AUQCHHPBCREIRR-UHFFFAOYSA-N 1 2 265.342 0.740 50 0 CCAALO Nc1nc(CCC(=O)NCCc2c[nH]c[nH+]2)cs1 ZINC000097819425 534746856 /nfs/dbraw/zinc/74/68/56/534746856.db2.gz AUQCHHPBCREIRR-UHFFFAOYSA-N 1 2 265.342 0.740 50 0 CCAALO CC(=O)N[C@H](C(=O)NCc1[nH]c[nH+]c1C)C(C)C ZINC000222699268 526869263 /nfs/dbraw/zinc/86/92/63/526869263.db2.gz NJJOOXXOWDCSPV-NSHDSACASA-N 1 2 252.318 0.495 50 0 CCAALO COc1ccnc(N2CCN(Cc3c[nH+]c(C)[nH]3)CC2)n1 ZINC000670452975 545236248 /nfs/dbraw/zinc/23/62/48/545236248.db2.gz FDURKIOQDXDFOD-UHFFFAOYSA-N 1 2 288.355 0.839 50 0 CCAALO COc1ccnc(N2CCN(Cc3c[nH]c(C)[nH+]3)CC2)n1 ZINC000670452975 545236249 /nfs/dbraw/zinc/23/62/49/545236249.db2.gz FDURKIOQDXDFOD-UHFFFAOYSA-N 1 2 288.355 0.839 50 0 CCAALO C[C@]1(C(N)=O)CCCC[N@@H+]1CC(=O)NC1CCOCC1 ZINC000185946757 638793131 /nfs/dbraw/zinc/79/31/31/638793131.db2.gz JJSGOGDOHOXCFR-CQSZACIVSA-N 1 2 283.372 0.012 50 0 CCAALO C[C@]1(C(N)=O)CCCC[N@H+]1CC(=O)NC1CCOCC1 ZINC000185946757 638793132 /nfs/dbraw/zinc/79/31/32/638793132.db2.gz JJSGOGDOHOXCFR-CQSZACIVSA-N 1 2 283.372 0.012 50 0 CCAALO CC[C@@H](Cn1cc[nH+]c1)NC(=O)CCn1cncn1 ZINC000822619936 821492015 /nfs/dbraw/zinc/49/20/15/821492015.db2.gz OIQGIMNBNQSELV-NSHDSACASA-N 1 2 262.317 0.460 50 0 CCAALO Cn1cc[nH+]c1CN(CCO)C(=O)[C@]1(C)CCCO1 ZINC000426589058 230423731 /nfs/dbraw/zinc/42/37/31/230423731.db2.gz OIMJKTZQXMDPNF-ZDUSSCGKSA-N 1 2 267.329 0.310 50 0 CCAALO O=C(NC[C@H](O)C[NH+]1CCOCC1)Nc1ccc(F)cc1 ZINC000095349395 349601934 /nfs/dbraw/zinc/60/19/34/349601934.db2.gz KOZMKQKJGRAUBF-ZDUSSCGKSA-N 1 2 297.330 0.640 50 0 CCAALO Cc1[nH+]c2n(c1C)CCN(CCCN1C(=O)CNC1=O)C2 ZINC000097201617 349633485 /nfs/dbraw/zinc/63/34/85/349633485.db2.gz QGVVYRIUEPHVRQ-UHFFFAOYSA-N 1 2 291.355 0.257 50 0 CCAALO COC(=O)c1ccc(C[N@@H+]2CC[C@](F)(C(=O)OC)C2)nc1 ZINC000253417414 352535077 /nfs/dbraw/zinc/53/50/77/352535077.db2.gz DFPTVARLYBSHQQ-CQSZACIVSA-N 1 2 296.298 0.955 50 0 CCAALO COC(=O)c1ccc(C[N@H+]2CC[C@](F)(C(=O)OC)C2)nc1 ZINC000253417414 352535079 /nfs/dbraw/zinc/53/50/79/352535079.db2.gz DFPTVARLYBSHQQ-CQSZACIVSA-N 1 2 296.298 0.955 50 0 CCAALO CC(C)NC(=O)CCNC(=O)C1([NH+]2CCOCC2)CCC1 ZINC000253418419 352535109 /nfs/dbraw/zinc/53/51/09/352535109.db2.gz QKPDAINZDVPYFW-UHFFFAOYSA-N 1 2 297.399 0.272 50 0 CCAALO Cn1c[nH+]cc1CN1Cc2ccccc2C[C@H]1C(N)=O ZINC000119744405 349951352 /nfs/dbraw/zinc/95/13/52/349951352.db2.gz VGOMWGHAKQUEMN-AWEZNQCLSA-N 1 2 270.336 0.832 50 0 CCAALO CCOc1ccc(NC(=O)C[C@@H]2[NH2+]CCNC2=O)cc1 ZINC000004196919 347990978 /nfs/dbraw/zinc/99/09/78/347990978.db2.gz NDZSXLUYOGYJKM-LBPRGKRZSA-N 1 2 277.324 0.502 50 0 CCAALO O=C(CCNc1ncccn1)NCCc1c[nH+]c[nH]1 ZINC000013687255 348029602 /nfs/dbraw/zinc/02/96/02/348029602.db2.gz 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C[C@@H]1OCC[C@H]1S(=O)(=O)N1CCc2c[nH+]ccc21 ZINC000184454006 189386691 /nfs/dbraw/zinc/38/66/91/189386691.db2.gz COGRLJFBKIMTFM-JOYOIKCWSA-N 1 2 268.338 0.951 50 0 CCAALO CCc1ccccc1C[NH+]1CCN(S(N)(=O)=O)CC1 ZINC000188999976 189519786 /nfs/dbraw/zinc/51/97/86/189519786.db2.gz CNNQIYSBTKMYKF-UHFFFAOYSA-N 1 2 283.397 0.570 50 0 CCAALO CCOc1ccc2c(c1)n(O)c(C(=O)OC)c(O)[n+]2=O ZINC000334157311 206121754 /nfs/dbraw/zinc/12/17/54/206121754.db2.gz AIXJYPSPMAKEGC-UHFFFAOYSA-O 1 2 281.244 0.684 50 0 CCAALO Cc1[nH+]c2ccccc2n1CC(=O)N[C@@H]1CCCNC1=O ZINC000334893595 207256906 /nfs/dbraw/zinc/25/69/06/207256906.db2.gz HLXMOMKRTXRBSK-GFCCVEGCSA-N 1 2 286.335 0.740 50 0 CCAALO O=C1NCCCC[C@H]1[NH+]1CCN(c2ncccn2)CC1 ZINC000040480383 296366623 /nfs/dbraw/zinc/36/66/23/296366623.db2.gz PXTYGXZYONCLMB-GFCCVEGCSA-N 1 2 275.356 0.267 50 0 CCAALO O=[N+]([O-])N[n+]1cnn(Cc2ccc(Cl)cc2)c1 ZINC000012374483 388782297 /nfs/dbraw/zinc/78/22/97/388782297.db2.gz BVFMWMPWRMXMPK-UHFFFAOYSA-N 1 2 254.657 0.608 50 0 CCAALO Cc1nn(C)c(C)c1CNc1[nH+]cnc2c1NC(=O)CN2 ZINC000041121416 388861683 /nfs/dbraw/zinc/86/16/83/388861683.db2.gz BHWRDYOMELYUDB-UHFFFAOYSA-N 1 2 287.327 0.803 50 0 CCAALO Cc1nn(C)c(C)c1CNc1nc[nH+]c2c1NC(=O)CN2 ZINC000041121416 388861685 /nfs/dbraw/zinc/86/16/85/388861685.db2.gz BHWRDYOMELYUDB-UHFFFAOYSA-N 1 2 287.327 0.803 50 0 CCAALO Cc1noc(C)c1CC(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000046885520 388877703 /nfs/dbraw/zinc/87/77/03/388877703.db2.gz IAZYYVFDUNAEPC-SNVBAGLBSA-N 1 2 281.356 0.671 50 0 CCAALO O=C(c1ccn2nnnc2c1)N1CCC(c2[nH]cc[nH+]2)CC1 ZINC000072481078 388965591 /nfs/dbraw/zinc/96/55/91/388965591.db2.gz KDLURXSJGJCJPC-UHFFFAOYSA-N 1 2 297.322 0.867 50 0 CCAALO Cc1nn(C)c2nc[nH+]c(NC[C@@H]3CCS(=O)(=O)C3)c12 ZINC000072480883 388965904 /nfs/dbraw/zinc/96/59/04/388965904.db2.gz RPCQGCYORKFWKG-VIFPVBQESA-N 1 2 295.368 0.518 50 0 CCAALO Cc1nnc([C@H]2C[N@H+](CCn3cccn3)CCO2)[nH]1 ZINC000078892455 388991039 /nfs/dbraw/zinc/99/10/39/388991039.db2.gz RWSXKSLCDVGZSB-LLVKDONJSA-N 1 2 262.317 0.383 50 0 CCAALO Cc1nnc([C@H]2C[N@@H+](CCn3cccn3)CCO2)[nH]1 ZINC000078892455 388991040 /nfs/dbraw/zinc/99/10/40/388991040.db2.gz RWSXKSLCDVGZSB-LLVKDONJSA-N 1 2 262.317 0.383 50 0 CCAALO CCO[C@@H]1COCC[C@H]1NC(=O)C1(Cn2cc[nH+]c2)CC1 ZINC000223477347 389144314 /nfs/dbraw/zinc/14/43/14/389144314.db2.gz OTWQDXZJUSTXNL-CHWSQXEVSA-N 1 2 293.367 0.974 50 0 CCAALO CC(C)(C(=O)N[C@H]1CCc2c[nH]nc2C1)[NH+]1CCOCC1 ZINC000374884571 389616943 /nfs/dbraw/zinc/61/69/43/389616943.db2.gz ZAZVWUGZEIJUJF-LBPRGKRZSA-N 1 2 292.383 0.494 50 0 CCAALO CCc1noc(CCNC(=O)[C@@H](C)n2cc[nH+]c2)n1 ZINC000426489870 389669178 /nfs/dbraw/zinc/66/91/78/389669178.db2.gz FQYAZRSULKGCQA-SECBINFHSA-N 1 2 263.301 0.748 50 0 CCAALO Cc1cccc2ncc(C(=O)NCCn3cc[nH+]c3)c(=O)n12 ZINC000426674144 389675626 /nfs/dbraw/zinc/67/56/26/389675626.db2.gz HHHFCFVWRMPIHE-UHFFFAOYSA-N 1 2 297.318 0.629 50 0 CCAALO COCc1cc(CNC(=O)[C@@H](C)n2cc[nH+]c2)[nH]n1 ZINC000426707491 389677962 /nfs/dbraw/zinc/67/79/62/389677962.db2.gz 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/nfs/dbraw/zinc/39/73/71/170397371.db2.gz TVDBTDRPFLVJKZ-QMMMGPOBSA-N 1 2 267.354 0.950 50 0 CCAALO O=S(=O)(Cc1ccccc1)N1CC[NH+](CCO)CC1 ZINC000020494640 171226722 /nfs/dbraw/zinc/22/67/22/171226722.db2.gz COIQJAKPPPRCQO-UHFFFAOYSA-N 1 2 284.381 0.126 50 0 CCAALO O=C(NCC[NH+]1CCOCC1)NC(=O)c1ccccc1 ZINC000020513049 171231792 /nfs/dbraw/zinc/23/17/92/171231792.db2.gz YVODZABOEBZULO-UHFFFAOYSA-N 1 2 277.324 0.458 50 0 CCAALO CNC(=O)NC(=O)[C@H](C)[NH+]1CCN(c2nccs2)CC1 ZINC000021334966 171302744 /nfs/dbraw/zinc/30/27/44/171302744.db2.gz LFJHITWBQCGXRM-VIFPVBQESA-N 1 2 297.384 0.109 50 0 CCAALO CS(=O)(=O)CC[C@H]([NH3+])c1nc(-c2cccnc2)no1 ZINC000021517216 171313806 /nfs/dbraw/zinc/31/38/06/171313806.db2.gz YDPRIBCGYSHTEC-VIFPVBQESA-N 1 2 282.325 0.566 50 0 CCAALO COC[C@@H](C)NC(=O)CSc1nc(N)cc(C)[nH+]1 ZINC000022089800 171352727 /nfs/dbraw/zinc/35/27/27/171352727.db2.gz ZNZDTSUSXJBWSL-MRVPVSSYSA-N 1 2 270.358 0.610 50 0 CCAALO CNC(=O)c1ccc(C[N@H+](C)CCS(C)(=O)=O)cc1 ZINC000040466355 174275165 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/nfs/dbraw/zinc/35/56/67/176355667.db2.gz PQFXOVXQNRMMAK-SECBINFHSA-N 1 2 274.346 0.194 50 0 CCAALO Cc1nc([C@H]2CCC[N@H+]2CCCS(N)(=O)=O)no1 ZINC000072273960 176355668 /nfs/dbraw/zinc/35/56/68/176355668.db2.gz PQFXOVXQNRMMAK-SECBINFHSA-N 1 2 274.346 0.194 50 0 CCAALO CC(C)OCCCNc1[nH+]cnc2c1OCCN2 ZINC000665688681 416473945 /nfs/dbraw/zinc/47/39/45/416473945.db2.gz WCRNLESHOCVWBS-UHFFFAOYSA-N 1 2 252.318 0.620 50 0 CCAALO CC(C)OCCCNc1nc[nH+]c2c1OCCN2 ZINC000665688681 416473951 /nfs/dbraw/zinc/47/39/51/416473951.db2.gz WCRNLESHOCVWBS-UHFFFAOYSA-N 1 2 252.318 0.620 50 0 CCAALO COC[C@@]1(C(=O)[O-])CCC[N@@H+]1C[C@H](O)C[NH+]1CCCC1 ZINC000685940569 545871317 /nfs/dbraw/zinc/87/13/17/545871317.db2.gz OHFYOGMXPGBCRY-TZMCWYRMSA-N 1 2 286.372 0.009 50 0 CCAALO COC[C@@]1(C(=O)[O-])CCC[N@H+]1C[C@H](O)C[NH+]1CCCC1 ZINC000685940569 545871318 /nfs/dbraw/zinc/87/13/18/545871318.db2.gz OHFYOGMXPGBCRY-TZMCWYRMSA-N 1 2 286.372 0.009 50 0 CCAALO CC[C@](C)(O)c1cn(CC[NH+]2CCOCC2)nn1 ZINC000310896190 545011135 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LTNXINUKHQQOPI-WYUUTHIRSA-N 1 2 288.413 0.361 50 0 CCAALO C[C@@H]1[C@H](C)N(C(=O)[C@H]2CCS(=O)(=O)C2)[C@@H](C)C[N@@H+]1C ZINC000585090143 545102668 /nfs/dbraw/zinc/10/26/68/545102668.db2.gz LTNXINUKHQQOPI-USZNOCQGSA-N 1 2 288.413 0.361 50 0 CCAALO C[C@@H]1[C@H](C)N(C(=O)[C@H]2CCS(=O)(=O)C2)[C@@H](C)C[N@H+]1C ZINC000585090143 545102669 /nfs/dbraw/zinc/10/26/69/545102669.db2.gz LTNXINUKHQQOPI-USZNOCQGSA-N 1 2 288.413 0.361 50 0 CCAALO CC[C@@H](NC(=O)CSc1nc(N)n[nH]1)c1[nH]cc(C)[nH+]1 ZINC000670434646 545234751 /nfs/dbraw/zinc/23/47/51/545234751.db2.gz DJYNVYJQNXZWTB-SSDOTTSWSA-N 1 2 295.372 0.778 50 0 CCAALO COCCn1c[nH+]cc1CNS(=O)(=O)C(C)C ZINC000824466322 821632050 /nfs/dbraw/zinc/63/20/50/821632050.db2.gz PJBHAEXAEWHHPC-UHFFFAOYSA-N 1 2 261.347 0.357 50 0 CCAALO Cc1nc2c(nccc2C(=O)NCc2c[nH+]cn2C)[nH]1 ZINC000356753866 898036721 /nfs/dbraw/zinc/03/67/21/898036721.db2.gz JJSDKLPDPIHTGK-UHFFFAOYSA-N 1 2 270.296 0.930 50 0 CCAALO CC(=O)N[C@H]1CCC[N@@H+]([C@H](C)C(=O)Nc2cc(C)no2)C1 ZINC000095951789 185040304 /nfs/dbraw/zinc/04/03/04/185040304.db2.gz BTGGKKUTPPMOFZ-PWSUYJOCSA-N 1 2 294.355 0.911 50 0 CCAALO CC(=O)N[C@H]1CCC[N@H+]([C@H](C)C(=O)Nc2cc(C)no2)C1 ZINC000095951789 185040305 /nfs/dbraw/zinc/04/03/05/185040305.db2.gz BTGGKKUTPPMOFZ-PWSUYJOCSA-N 1 2 294.355 0.911 50 0 CCAALO C[C@H](c1cccnc1)[N@H+](C)CC(=O)N1CCNC1=O ZINC000093227176 349533170 /nfs/dbraw/zinc/53/31/70/349533170.db2.gz CEUGXJWUOOAEOR-SNVBAGLBSA-N 1 2 262.313 0.626 50 0 CCAALO C[C@H](c1cccnc1)[N@@H+](C)CC(=O)N1CCNC1=O ZINC000093227176 349533175 /nfs/dbraw/zinc/53/31/75/349533175.db2.gz CEUGXJWUOOAEOR-SNVBAGLBSA-N 1 2 262.313 0.626 50 0 CCAALO CNC(=O)c1ccc(CN(CCO)Cc2[nH+]ccn2C)o1 ZINC000299756611 290626641 /nfs/dbraw/zinc/62/66/41/290626641.db2.gz FMUQDQCFUYTWJK-UHFFFAOYSA-N 1 2 292.339 0.367 50 0 CCAALO C[NH+](C)[C@H](C(=O)NCC(=O)NC1CC1)c1ccc(F)cc1 ZINC000095370416 349604200 /nfs/dbraw/zinc/60/42/00/349604200.db2.gz VFQHQZDUGZJOQD-AWEZNQCLSA-N 1 2 293.342 0.823 50 0 CCAALO Cc1nn(C)c(C)c1S(=O)(=O)NCCn1cc[nH+]c1 ZINC000095407247 349608298 /nfs/dbraw/zinc/60/82/98/349608298.db2.gz ULQCQZMDKDXOEL-UHFFFAOYSA-N 1 2 283.357 0.212 50 0 CCAALO CCCS(=O)(=O)N1CC[NH+](C(C)(C)CO)CC1 ZINC000095459888 349612804 /nfs/dbraw/zinc/61/28/04/349612804.db2.gz FBTSQEOZLWMHFI-UHFFFAOYSA-N 1 2 264.391 0.115 50 0 CCAALO O=C(NCC[NH+]1CCOCC1)N1CCCC[C@@H]1CCO ZINC000095461047 349612873 /nfs/dbraw/zinc/61/28/73/349612873.db2.gz APJJOCJGLZSSIE-CYBMUJFWSA-N 1 2 285.388 0.265 50 0 CCAALO COC(=O)[C@@H]1C[C@H](O)C[N@@H+]1Cc1ccccc1N(C)C ZINC000095966317 349615362 /nfs/dbraw/zinc/61/53/62/349615362.db2.gz JMSQCRKKVOXGCH-JSGCOSHPSA-N 1 2 278.352 0.861 50 0 CCAALO COC(=O)[C@@H]1C[C@H](O)C[N@H+]1Cc1ccccc1N(C)C ZINC000095966317 349615366 /nfs/dbraw/zinc/61/53/66/349615366.db2.gz JMSQCRKKVOXGCH-JSGCOSHPSA-N 1 2 278.352 0.861 50 0 CCAALO Cc1[nH]ncc1C[NH2+]C[C@@H]([C@@H]1CCOC1)N1CCOCC1 ZINC000097159501 349630440 /nfs/dbraw/zinc/63/04/40/349630440.db2.gz WQIFYWIFRIPBRH-HIFRSBDPSA-N 1 2 294.399 0.545 50 0 CCAALO CC(C)CS(=O)(=O)CC(=O)N[C@H]1CCc2[nH+]ccn2C1 ZINC000097197477 349633220 /nfs/dbraw/zinc/63/32/20/349633220.db2.gz NIWXWZRRXXYWGK-NSHDSACASA-N 1 2 299.396 0.385 50 0 CCAALO CC(=O)N1CC(=O)NC(=Cc2[nH+]c[nH]c2C(C)(C)C)C1=O ZINC000113067398 349800079 /nfs/dbraw/zinc/80/00/79/349800079.db2.gz JMHLCUCEUQCHLL-YHYXMXQVSA-N 1 2 290.323 0.553 50 0 CCAALO Cn1ccc(C(=O)N2CCN(c3cccc[nH+]3)CC2)n1 ZINC000002752786 347971286 /nfs/dbraw/zinc/97/12/86/347971286.db2.gz LCLPNYCNONWARC-UHFFFAOYSA-N 1 2 271.324 0.778 50 0 CCAALO C[NH+]1CCN(c2nc3ccccn3c(=O)c2C=O)CC1 ZINC000000306053 347944474 /nfs/dbraw/zinc/94/44/74/347944474.db2.gz ZYEGEPJJCWHUAE-UHFFFAOYSA-N 1 2 272.308 0.259 50 0 CCAALO CCOC(=O)c1nnsc1N1CC[NH+](C)CC1 ZINC000004478124 347995559 /nfs/dbraw/zinc/99/55/59/347995559.db2.gz QXIQRYLWEUBMLJ-UHFFFAOYSA-N 1 2 256.331 0.467 50 0 CCAALO O=C1c2ccccc2C(=O)N1CC[NH+]1CCOCC1 ZINC000019606935 348065838 /nfs/dbraw/zinc/06/58/38/348065838.db2.gz HZYIEFBIKQXUHA-UHFFFAOYSA-N 1 2 260.293 0.615 50 0 CCAALO NC(=O)C1CC[NH+](CN2C(=O)c3ccccc3C2=O)CC1 ZINC000019972542 348074950 /nfs/dbraw/zinc/07/49/50/348074950.db2.gz HFOVSOIFHBUJNT-UHFFFAOYSA-N 1 2 287.319 0.437 50 0 CCAALO Cc1cc(NC(=O)NC[C@@H](C)[NH+]2CCOCC2)no1 ZINC000027349094 348098284 /nfs/dbraw/zinc/09/82/84/348098284.db2.gz NADZZNCCKPWFGO-SECBINFHSA-N 1 2 268.317 0.825 50 0 CCAALO CN(C)c1[nH+]cccc1CNC(=O)C1=NN(C)C(=O)CC1 ZINC000032688706 348137672 /nfs/dbraw/zinc/13/76/72/348137672.db2.gz SIOLOTORBGVBNF-UHFFFAOYSA-N 1 2 289.339 0.372 50 0 CCAALO CC[NH+]1CCN(S(=O)(=O)c2cccc(N)c2)CC1 ZINC000034651048 348151383 /nfs/dbraw/zinc/15/13/83/348151383.db2.gz WRSXVRQLSKYZMN-UHFFFAOYSA-N 1 2 269.370 0.595 50 0 CCAALO O=C(COc1cccc(F)c1)N1CC[NH+](CCO)CC1 ZINC000035107134 348156645 /nfs/dbraw/zinc/15/66/45/348156645.db2.gz VORLWVNWTDHNTA-UHFFFAOYSA-N 1 2 282.315 0.341 50 0 CCAALO Cc1cc(C(=O)NCC[NH+]2C[C@H](C)O[C@@H](C)C2)no1 ZINC000042031907 348265336 /nfs/dbraw/zinc/26/53/36/348265336.db2.gz VFTPHVQIYZOMIP-QWRGUYRKSA-N 1 2 267.329 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0.598 50 0 CCAALO NC(=O)C[N@H+]1CCCN(C(=O)c2ccc(F)cc2F)CC1 ZINC000063760051 348692269 /nfs/dbraw/zinc/69/22/69/348692269.db2.gz QAABVZSYXVAUBL-UHFFFAOYSA-N 1 2 297.305 0.598 50 0 CCAALO COCCOCC(=O)Nc1c[nH+]c2n1CCCC2 ZINC000067490523 348775706 /nfs/dbraw/zinc/77/57/06/348775706.db2.gz BYDSSSNPCFDSHF-UHFFFAOYSA-N 1 2 253.302 0.821 50 0 CCAALO Cc1nc(C[N@@H+]2CCC[C@@H](Cn3cncn3)C2)no1 ZINC000069657987 348857427 /nfs/dbraw/zinc/85/74/27/348857427.db2.gz QDNYXDANKCYSFZ-LLVKDONJSA-N 1 2 262.317 0.882 50 0 CCAALO Cc1nc(C[N@H+]2CCC[C@@H](Cn3cncn3)C2)no1 ZINC000069657987 348857429 /nfs/dbraw/zinc/85/74/29/348857429.db2.gz QDNYXDANKCYSFZ-LLVKDONJSA-N 1 2 262.317 0.882 50 0 CCAALO CN(C)S(=O)(=O)c1ccc(C[N@@H+]2CCC[C@H]2CO)o1 ZINC000069812549 348862274 /nfs/dbraw/zinc/86/22/74/348862274.db2.gz RFFIJVFXNCQQMB-JTQLQIEISA-N 1 2 288.369 0.487 50 0 CCAALO CN(C)S(=O)(=O)c1ccc(C[N@H+]2CCC[C@H]2CO)o1 ZINC000069812549 348862279 /nfs/dbraw/zinc/86/22/79/348862279.db2.gz RFFIJVFXNCQQMB-JTQLQIEISA-N 1 2 288.369 0.487 50 0 CCAALO CCNC(=O)N1CC[NH+](CCn2nc(C)cc2C)CC1 ZINC000075156488 349024359 /nfs/dbraw/zinc/02/43/59/349024359.db2.gz AIBMXHBYBCHNBH-UHFFFAOYSA-N 1 2 279.388 0.847 50 0 CCAALO Cc1nnc([C@H]2C[N@H+](C[C@@H]3CCCO3)CCO2)[nH]1 ZINC000076048935 349065347 /nfs/dbraw/zinc/06/53/47/349065347.db2.gz NJGDWCFDZGYVJW-WDEREUQCSA-N 1 2 252.318 0.665 50 0 CCAALO Cc1nnc([C@H]2C[N@@H+](C[C@@H]3CCCO3)CCO2)[nH]1 ZINC000076048935 349065349 /nfs/dbraw/zinc/06/53/49/349065349.db2.gz NJGDWCFDZGYVJW-WDEREUQCSA-N 1 2 252.318 0.665 50 0 CCAALO C[C@@H]1C[N@H+](C[C@H](O)c2cccc(Cl)c2)C[C@H](C(N)=O)O1 ZINC000089496833 349391965 /nfs/dbraw/zinc/39/19/65/349391965.db2.gz QDBSRRYYZQYPOA-JIMOISOXSA-N 1 2 298.770 0.948 50 0 CCAALO C[C@@H]1C[N@@H+](C[C@H](O)c2cccc(Cl)c2)C[C@H](C(N)=O)O1 ZINC000089496833 349391967 /nfs/dbraw/zinc/39/19/67/349391967.db2.gz QDBSRRYYZQYPOA-JIMOISOXSA-N 1 2 298.770 0.948 50 0 CCAALO C[C@H](CNC(=O)N[C@@H](C)Cn1cc[nH+]c1)N1CCOCC1 ZINC000089900902 349410947 /nfs/dbraw/zinc/41/09/47/349410947.db2.gz BRPGULQVYFJQBC-QWHCGFSZSA-N 1 2 295.387 0.292 50 0 CCAALO OCCn1ncnc1CCc1[nH]c2ccccc2[nH+]1 ZINC000091620225 180209111 /nfs/dbraw/zinc/20/91/11/180209111.db2.gz WLTYFSZPCPKYKG-UHFFFAOYSA-N 1 2 257.297 0.932 50 0 CCAALO CC(C)C[C@H](NC(=O)c1ccc2[nH+]ccn2c1)C(N)=O ZINC000091770218 180249267 /nfs/dbraw/zinc/24/92/67/180249267.db2.gz MTPKRBZRFHPAIQ-NSHDSACASA-N 1 2 274.324 0.964 50 0 CCAALO Cn1c[nH+]cc1CN1CCC[C@H](CS(C)(=O)=O)C1 ZINC000215127049 351933578 /nfs/dbraw/zinc/93/35/78/351933578.db2.gz HGAMUXDDAKJTPH-NSHDSACASA-N 1 2 271.386 0.677 50 0 CCAALO CN(C)c1cccc(C(=O)N2CC[N@H+](C)[C@H](CO)C2)c1 ZINC000216331218 351941051 /nfs/dbraw/zinc/94/10/51/351941051.db2.gz JQVMIQKJGUFVFP-AWEZNQCLSA-N 1 2 277.368 0.501 50 0 CCAALO CN(C)c1cccc(C(=O)N2CC[N@@H+](C)[C@H](CO)C2)c1 ZINC000216331218 351941055 /nfs/dbraw/zinc/94/10/55/351941055.db2.gz JQVMIQKJGUFVFP-AWEZNQCLSA-N 1 2 277.368 0.501 50 0 CCAALO CN1CCCN(c2cc(N3CCCC3)[nH+]cn2)CC1=O ZINC000225490189 352007042 /nfs/dbraw/zinc/00/70/42/352007042.db2.gz LXJMSWMTYHSCTF-UHFFFAOYSA-N 1 2 275.356 0.745 50 0 CCAALO CN1CCCN(c2cc(N3CCCC3)nc[nH+]2)CC1=O ZINC000225490189 352007044 /nfs/dbraw/zinc/00/70/44/352007044.db2.gz LXJMSWMTYHSCTF-UHFFFAOYSA-N 1 2 275.356 0.745 50 0 CCAALO Cc1nc(CN2CCC[C@H]([NH2+][C@@H]3C[C@@H](C)OC3=O)C2)no1 ZINC000229430716 352090814 /nfs/dbraw/zinc/09/08/14/352090814.db2.gz KJHWPHWUXQGEQO-ADEWGFFLSA-N 1 2 294.355 0.636 50 0 CCAALO O=C(C[N@@H+]1CCO[C@@H]2CCC[C@H]21)NCc1ccccn1 ZINC000230079875 352102087 /nfs/dbraw/zinc/10/20/87/352102087.db2.gz TZDVLDZWNZCJCI-ZIAGYGMSSA-N 1 2 275.352 0.951 50 0 CCAALO O=C(C[N@H+]1CCO[C@@H]2CCC[C@H]21)NCc1ccccn1 ZINC000230079875 352102089 /nfs/dbraw/zinc/10/20/89/352102089.db2.gz TZDVLDZWNZCJCI-ZIAGYGMSSA-N 1 2 275.352 0.951 50 0 CCAALO C[C@H](c1ccncn1)[N@H+](C)CC(=O)N1CCOCC1 ZINC000244691691 352310342 /nfs/dbraw/zinc/31/03/42/352310342.db2.gz JHKYZEBZEQSOJQ-LLVKDONJSA-N 1 2 264.329 0.328 50 0 CCAALO C[C@H](c1ccncn1)[N@@H+](C)CC(=O)N1CCOCC1 ZINC000244691691 352310347 /nfs/dbraw/zinc/31/03/47/352310347.db2.gz JHKYZEBZEQSOJQ-LLVKDONJSA-N 1 2 264.329 0.328 50 0 CCAALO Cn1nccc1C(=O)NC[C@@H]1Cn2cccc2C[N@@H+]1C ZINC000257181206 352549374 /nfs/dbraw/zinc/54/93/74/352549374.db2.gz MTSIPTVMSXUGPS-GFCCVEGCSA-N 1 2 273.340 0.466 50 0 CCAALO Cn1nccc1C(=O)NC[C@@H]1Cn2cccc2C[N@H+]1C ZINC000257181206 352549378 /nfs/dbraw/zinc/54/93/78/352549378.db2.gz MTSIPTVMSXUGPS-GFCCVEGCSA-N 1 2 273.340 0.466 50 0 CCAALO CCO[C@@H]1C[C@@H]1C(=O)N1C[C@@H](C)[C@H]([NH+]2CCOCC2)C1 ZINC000257366179 352553376 /nfs/dbraw/zinc/55/33/76/352553376.db2.gz MIQXGSLCAFRIKM-XJFOESAGSA-N 1 2 282.384 0.591 50 0 CCAALO CCC[C@@H](NC(=O)C(=O)N1CCCC1)c1[nH+]ccn1C ZINC000299799153 354054796 /nfs/dbraw/zinc/05/47/96/354054796.db2.gz QWCHZTUTSNSOHI-LLVKDONJSA-N 1 2 278.356 1.000 50 0 CCAALO C[C@H]1CN(c2ncnc(N)c2Cl)CC[N@@H+]1CCO ZINC000302830927 354090315 /nfs/dbraw/zinc/09/03/15/354090315.db2.gz KUSJMIMGYDQKNF-QMMMGPOBSA-N 1 2 271.752 0.215 50 0 CCAALO C[C@H]1CN(c2ncnc(N)c2Cl)CC[N@H+]1CCO ZINC000302830927 354090318 /nfs/dbraw/zinc/09/03/18/354090318.db2.gz KUSJMIMGYDQKNF-QMMMGPOBSA-N 1 2 271.752 0.215 50 0 CCAALO C[C@H](C[NH+]1CCOCC1)n1cnc2cnccc2c1=O ZINC000584888552 359228271 /nfs/dbraw/zinc/22/82/71/359228271.db2.gz UWOFPDUKOOBOQP-LLVKDONJSA-N 1 2 274.324 0.685 50 0 CCAALO Cc1[nH]c2c([nH+]1)CCN(C(=O)[C@H](C)N1CCCC1=O)C2 ZINC000584892871 359232893 /nfs/dbraw/zinc/23/28/93/359232893.db2.gz BONNSTYLVWILNQ-VIFPVBQESA-N 1 2 276.340 0.614 50 0 CCAALO Cc1[nH]c2c([nH+]1)CN(C(=O)[C@H](C)N1CCCC1=O)CC2 ZINC000584892871 359232896 /nfs/dbraw/zinc/23/28/96/359232896.db2.gz BONNSTYLVWILNQ-VIFPVBQESA-N 1 2 276.340 0.614 50 0 CCAALO COCCn1c[nH+]cc1CNC(=O)c1ccnc(OC)c1 ZINC000584896534 359236809 /nfs/dbraw/zinc/23/68/09/359236809.db2.gz LJVAYLJSBLKRJS-UHFFFAOYSA-N 1 2 290.323 0.863 50 0 CCAALO C[C@@H]1CN(C(=O)C[N@H+](C)Cc2cnccn2)C[C@H](C)O1 ZINC000177243582 189038625 /nfs/dbraw/zinc/03/86/25/189038625.db2.gz VOOWRGOYLWOLGW-TXEJJXNPSA-N 1 2 278.356 0.544 50 0 CCAALO C[C@@H]1CN(C(=O)C[N@@H+](C)Cc2cnccn2)C[C@H](C)O1 ZINC000177243582 189038626 /nfs/dbraw/zinc/03/86/26/189038626.db2.gz VOOWRGOYLWOLGW-TXEJJXNPSA-N 1 2 278.356 0.544 50 0 CCAALO COC(=O)[C@@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC(=O)NC1CC1 ZINC000248786417 284216780 /nfs/dbraw/zinc/21/67/80/284216780.db2.gz CQEACCCYZUAHMJ-GAFUQQFSSA-N 1 2 266.341 0.539 50 0 CCAALO COC(=O)[C@@H]1[C@H]2CCC[C@H]2C[N@H+]1CC(=O)NC1CC1 ZINC000248786417 284216783 /nfs/dbraw/zinc/21/67/83/284216783.db2.gz CQEACCCYZUAHMJ-GAFUQQFSSA-N 1 2 266.341 0.539 50 0 CCAALO C[C@@H]1CCCCN1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000065605831 296316210 /nfs/dbraw/zinc/31/62/10/296316210.db2.gz ODRDTDPRISNJJJ-LLVKDONJSA-N 1 2 261.391 0.353 50 0 CCAALO COC(=O)[C@@H]1C[C@H](O)C[N@@H+]1CCN(C)c1ccccc1 ZINC000096473823 533065830 /nfs/dbraw/zinc/06/58/30/533065830.db2.gz VXNQSQGLORDKKO-KBPBESRZSA-N 1 2 278.352 0.731 50 0 CCAALO COC(=O)[C@@H]1C[C@H](O)C[N@H+]1CCN(C)c1ccccc1 ZINC000096473823 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C[NH+]1CCN(C(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)CC1 ZINC000020481504 290023388 /nfs/dbraw/zinc/02/33/88/290023388.db2.gz ZKEJRROGUJNZQC-LSDHHAIUSA-N 1 2 280.368 0.882 50 0 CCAALO O=C(N1CCOCC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000000202561 136396482 /nfs/dbraw/zinc/39/64/82/136396482.db2.gz XFWNGRAQEZJWPM-UHFFFAOYSA-N 1 2 276.340 0.656 50 0 CCAALO COC(=O)[C@@H]([NH3+])Cc1cccc(S(C)(=O)=O)c1 ZINC000114761339 349839590 /nfs/dbraw/zinc/83/95/90/349839590.db2.gz GLWGFJCPJBRSCU-JTQLQIEISA-N 1 2 257.311 0.133 50 0 CCAALO CCCc1nnsc1C(=O)N1CC[NH+](C[C@@H](C)O)CC1 ZINC000085436807 179062604 /nfs/dbraw/zinc/06/26/04/179062604.db2.gz OYQGVEBTVNJYRP-SNVBAGLBSA-N 1 2 298.412 0.629 50 0 CCAALO C[NH+]1CCN(n2c3c(c(=S)[nH]c2=O)CCC3)CC1 ZINC000021010925 282971841 /nfs/dbraw/zinc/97/18/41/282971841.db2.gz FUBYLLVNYWXFCQ-UHFFFAOYSA-N 1 2 266.370 0.690 50 0 CCAALO C[C@H](C(=O)N[C@H]1CCCC[C@H]1O)[NH+]1CCSCC1 ZINC000253618291 137005163 /nfs/dbraw/zinc/00/51/63/137005163.db2.gz JTDXAMVKJQVQOI-GRYCIOLGSA-N 1 2 272.414 0.843 50 0 CCAALO Cc1csc(C[NH+]2CCC(O)(C(N)=O)CC2)n1 ZINC000310334491 137071338 /nfs/dbraw/zinc/07/13/38/137071338.db2.gz AWXUSWVRVPDINZ-UHFFFAOYSA-N 1 2 255.343 0.264 50 0 CCAALO NC(=O)C1CC[NH+](CCS(=O)(=O)c2ccccc2)CC1 ZINC000000169514 347940594 /nfs/dbraw/zinc/94/05/94/347940594.db2.gz DNRNVRDIRPNWHT-UHFFFAOYSA-N 1 2 296.392 0.658 50 0 CCAALO O=C(NCCCn1cc[nH+]c1)C(=O)NC1CCCCC1 ZINC000003092591 347977080 /nfs/dbraw/zinc/97/70/80/347977080.db2.gz FELIUKYGXNGBAU-UHFFFAOYSA-N 1 2 278.356 0.838 50 0 CCAALO CCOC(=O)NC(=S)NCCCn1cc[nH+]c1 ZINC000003467701 347983903 /nfs/dbraw/zinc/98/39/03/347983903.db2.gz DIASDAUZSMMGRJ-UHFFFAOYSA-N 1 2 256.331 0.894 50 0 CCAALO COCCC(=O)NCc1ccc[nH+]c1N1CCC[C@@H](O)C1 ZINC000012000677 348018523 /nfs/dbraw/zinc/01/85/23/348018523.db2.gz SXJHIHMOMPTLBK-CYBMUJFWSA-N 1 2 293.367 0.695 50 0 CCAALO CCN(CC)C(=O)CN(C)c1[nH+]cnc2c1cnn2C ZINC000012784790 348021392 /nfs/dbraw/zinc/02/13/92/348021392.db2.gz GIHJGOFGJMBHES-UHFFFAOYSA-N 1 2 276.344 0.668 50 0 CCAALO O=C(NCC[NH+]1CCOCC1)c1ccc2c(c1)OCCO2 ZINC000019721940 348068190 /nfs/dbraw/zinc/06/81/90/348068190.db2.gz SBCPHKWRHYEBBB-UHFFFAOYSA-N 1 2 292.335 0.520 50 0 CCAALO OCC[NH+]1CCN(C(=S)c2ccccc2O)CC1 ZINC000019842593 348072096 /nfs/dbraw/zinc/07/20/96/348072096.db2.gz VTIDYFTUUSBLBA-UHFFFAOYSA-N 1 2 266.366 0.678 50 0 CCAALO CC[C@@]1(C)NC(=O)N(NC(=O)C[NH+]2CCCCC2)C1=O ZINC000014139279 348033204 /nfs/dbraw/zinc/03/32/04/348033204.db2.gz GQUFGVXKBDHYMQ-CYBMUJFWSA-N 1 2 282.344 0.224 50 0 CCAALO NC(=O)c1ccsc1NC(=O)C[N@@H+]1CCC[C@H](O)C1 ZINC000032652182 348137049 /nfs/dbraw/zinc/13/70/49/348137049.db2.gz BROUFCVBPDRZSG-QMMMGPOBSA-N 1 2 283.353 0.242 50 0 CCAALO NC(=O)c1ccsc1NC(=O)C[N@H+]1CCC[C@H](O)C1 ZINC000032652182 348137055 /nfs/dbraw/zinc/13/70/55/348137055.db2.gz BROUFCVBPDRZSG-QMMMGPOBSA-N 1 2 283.353 0.242 50 0 CCAALO C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000035085251 348155333 /nfs/dbraw/zinc/15/53/33/348155333.db2.gz DSGBFQDACFDOAP-UHFFFAOYSA-N 1 2 258.318 0.762 50 0 CCAALO CCO[C@H](C)C(=O)NCc1cc[nH+]c(N2CCOCC2)c1 ZINC000044939724 348330264 /nfs/dbraw/zinc/33/02/64/348330264.db2.gz VMBGFRYSADFOAC-GFCCVEGCSA-N 1 2 293.367 0.959 50 0 CCAALO C[C@H](C[NH+]1CCOCC1)NC(=O)N(C)Cc1cnn(C)c1 ZINC000044969875 348331105 /nfs/dbraw/zinc/33/11/05/348331105.db2.gz PZLPJKNYYSTTLM-GFCCVEGCSA-N 1 2 295.387 0.282 50 0 CCAALO CCc1noc(C[NH+]2CCC(CC(N)=O)CC2)n1 ZINC000058406392 348626546 /nfs/dbraw/zinc/62/65/46/348626546.db2.gz QPZJAPCDOLISRZ-UHFFFAOYSA-N 1 2 252.318 0.719 50 0 CCAALO C[C@@H]1C[N@H+](CC(=O)NC[C@@H]2CCCO2)[C@H](C)CO1 ZINC000058724207 348631080 /nfs/dbraw/zinc/63/10/80/348631080.db2.gz ZINMKISNGVQWRT-UTUOFQBUSA-N 1 2 256.346 0.391 50 0 CCAALO C[C@@H]1C[N@@H+](CC(=O)NC[C@@H]2CCCO2)[C@H](C)CO1 ZINC000058724207 348631082 /nfs/dbraw/zinc/63/10/82/348631082.db2.gz ZINMKISNGVQWRT-UTUOFQBUSA-N 1 2 256.346 0.391 50 0 CCAALO Cc1cc(=O)[nH]c(C[NH2+][C@@H](C)C(=O)Nc2nccs2)n1 ZINC000065395350 348712271 /nfs/dbraw/zinc/71/22/71/348712271.db2.gz YTTAWSZLWINHJS-QMMMGPOBSA-N 1 2 293.352 0.652 50 0 CCAALO C[C@H](C[NH+]1CCOCC1)NC(=O)[C@H](C)n1cccn1 ZINC000065449506 348716581 /nfs/dbraw/zinc/71/65/81/348716581.db2.gz HOAWRRCKIOAQKS-NEPJUHHUSA-N 1 2 266.345 0.281 50 0 CCAALO Cc1cc(C[N@@H+]2CCC[C@H]2C(=O)N2CCOCC2)on1 ZINC000067738533 348783138 /nfs/dbraw/zinc/78/31/38/348783138.db2.gz PRZJAUILRILFTF-ZDUSSCGKSA-N 1 2 279.340 0.806 50 0 CCAALO Cc1cc(C[N@H+]2CCC[C@H]2C(=O)N2CCOCC2)on1 ZINC000067738533 348783142 /nfs/dbraw/zinc/78/31/42/348783142.db2.gz PRZJAUILRILFTF-ZDUSSCGKSA-N 1 2 279.340 0.806 50 0 CCAALO CCCc1nc(N2CC[N@H+](C)[C@H](C(=O)[O-])C2)cc(C)[nH+]1 ZINC000067805301 348786119 /nfs/dbraw/zinc/78/61/19/348786119.db2.gz BBQPOPOBEAFIQH-NSHDSACASA-N 1 2 278.356 0.943 50 0 CCAALO CCCc1nc(N2CC[N@@H+](C)[C@H](C(=O)[O-])C2)cc(C)[nH+]1 ZINC000067805301 348786120 /nfs/dbraw/zinc/78/61/20/348786120.db2.gz BBQPOPOBEAFIQH-NSHDSACASA-N 1 2 278.356 0.943 50 0 CCAALO Cc1nc(-n2cccn2)cc(N2CCC(O)(CO)CC2)[nH+]1 ZINC000067855705 348787486 /nfs/dbraw/zinc/78/74/86/348787486.db2.gz ZCIXWTRDKYVOON-UHFFFAOYSA-N 1 2 289.339 0.294 50 0 CCAALO COC(=O)C[NH2+]CCCN1C(=O)c2ccccc2C1=O ZINC000068675271 348819005 /nfs/dbraw/zinc/81/90/05/348819005.db2.gz JACVGSKIKLZRNO-UHFFFAOYSA-N 1 2 276.292 0.435 50 0 CCAALO COCCc1noc(C[NH2+][C@@H](C)Cn2cc(C)cn2)n1 ZINC000069455532 348845598 /nfs/dbraw/zinc/84/55/98/348845598.db2.gz ACGOTEXSTLIVMI-NSHDSACASA-N 1 2 279.344 0.942 50 0 CCAALO CCN1CCN(C2CC[NH+]([C@@H]3C[C@H](C)OC3=O)CC2)C1=O ZINC000069517866 348850388 /nfs/dbraw/zinc/85/03/88/348850388.db2.gz UJSBQGFMMKPFAF-WCQYABFASA-N 1 2 295.383 0.912 50 0 CCAALO C[C@H](O)C[NH+]1CCN(C(=O)c2cscn2)CC1 ZINC000075603036 349040811 /nfs/dbraw/zinc/04/08/11/349040811.db2.gz WCPIFIALPCNHNE-VIFPVBQESA-N 1 2 255.343 0.282 50 0 CCAALO O=C(COCCc1ccccc1)N1CC[NH+](CCO)CC1 ZINC000075604886 349040889 /nfs/dbraw/zinc/04/08/89/349040889.db2.gz JWKGZGVZECIKCO-UHFFFAOYSA-N 1 2 292.379 0.382 50 0 CCAALO O=C(NCCCn1cc[nH+]c1)c1ccc(-n2cccn2)nn1 ZINC000075156692 349023974 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ZINC000091304956 180131339 /nfs/dbraw/zinc/13/13/39/180131339.db2.gz SYRLRSNOBKSCLL-ZDUSSCGKSA-N 1 2 298.408 0.759 50 0 CCAALO Cn1cc[nH+]c1C1CCN(S(=O)(=O)N2CCCC2)CC1 ZINC000091416421 180149651 /nfs/dbraw/zinc/14/96/51/180149651.db2.gz KDIHXIHNBZCGFZ-UHFFFAOYSA-N 1 2 298.412 0.940 50 0 CCAALO COC(=O)[C@H]1[C@H](O)CCCN1Cc1c[nH+]c2ccccn12 ZINC000189593250 351691741 /nfs/dbraw/zinc/69/17/41/351691741.db2.gz KKDWSGJWKWIKRZ-TZMCWYRMSA-N 1 2 289.335 0.833 50 0 CCAALO CN1CCCN(c2nc[nH+]c(N)c2Cl)CC1=O ZINC000225490135 282781050 /nfs/dbraw/zinc/78/10/50/282781050.db2.gz BHTATRWTEDJWRD-UHFFFAOYSA-N 1 2 255.709 0.381 50 0 CCAALO CSCC[C@@H](O)C(=O)NCc1ccc[nH+]c1N ZINC000219439574 351967391 /nfs/dbraw/zinc/96/73/91/351967391.db2.gz GXWBCYQTMKKFLP-SECBINFHSA-N 1 2 255.343 0.394 50 0 CCAALO Cn1cc[nH+]c1CN(C(=O)Cc1cnccn1)C1CC1 ZINC000223956986 351992967 /nfs/dbraw/zinc/99/29/67/351992967.db2.gz MWKWRZNQENAOTJ-UHFFFAOYSA-N 1 2 271.324 0.944 50 0 CCAALO CN1C(=O)C[C@H](C(=O)NCCCc2[nH]cc[nH+]2)C1(C)C 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O=C(C1CCCCCC1)N1C[C@H](O)[C@@H]([NH+]2CCOCC2)C1 ZINC000584902448 359242878 /nfs/dbraw/zinc/24/28/78/359242878.db2.gz FAEWJBHYIVQEPK-GJZGRUSLSA-N 1 2 296.411 0.861 50 0 CCAALO CCCCNC(=O)[C@@H](C)[NH+]1CCN(c2nc[nH]n2)CC1 ZINC000585142320 359252650 /nfs/dbraw/zinc/25/26/50/359252650.db2.gz SXCQPOJPBHCWNS-LLVKDONJSA-N 1 2 280.376 0.232 50 0 CCAALO CNC(=O)[C@]1(COC)CCCN1Cc1[nH]cc(C)[nH+]1 ZINC000628320566 369241290 /nfs/dbraw/zinc/24/12/90/369241290.db2.gz RPQRMTVDRLRNCG-CYBMUJFWSA-N 1 2 266.345 0.445 50 0 CCAALO c1nnc2c(NCc3cn4c([nH+]3)CCCC4)nccn12 ZINC000333298823 205197019 /nfs/dbraw/zinc/19/70/19/205197019.db2.gz MACUSZYRGXQDMW-UHFFFAOYSA-N 1 2 269.312 0.691 50 0 CCAALO COC[C@H]1[C@@H](NC(=O)Cn2cc[nH+]c2)[C@@H]2CCO[C@H]12 ZINC000222865583 533178605 /nfs/dbraw/zinc/17/86/05/533178605.db2.gz ROQMJRIUAQMSCK-UKJIMTQDSA-N 1 2 265.313 0.049 50 0 CCAALO CN(C)c1[nH+]cccc1CNS(=O)(=O)N1CCCCC1 ZINC000012442866 388784646 /nfs/dbraw/zinc/78/46/46/388784646.db2.gz GWLQAKLPMPAOST-UHFFFAOYSA-N 1 2 298.412 0.968 50 0 CCAALO CC[N@@H+]1CCNC(=O)[C@H]1CC(=O)OCc1ccccc1 ZINC000035826280 388837103 /nfs/dbraw/zinc/83/71/03/388837103.db2.gz RVRGECYUBNFLMX-CYBMUJFWSA-N 1 2 276.336 0.940 50 0 CCAALO CC[N@H+]1CCNC(=O)[C@H]1CC(=O)OCc1ccccc1 ZINC000035826280 388837108 /nfs/dbraw/zinc/83/71/08/388837108.db2.gz RVRGECYUBNFLMX-CYBMUJFWSA-N 1 2 276.336 0.940 50 0 CCAALO C[C@H](Cn1cc[nH+]c1)NC(=O)COCC(F)(F)F ZINC000048333481 388889525 /nfs/dbraw/zinc/88/95/25/388889525.db2.gz UQXICQHBFNAPNH-MRVPVSSYSA-N 1 2 265.235 0.967 50 0 CCAALO C[N@@H+]1CCN(C(=O)c2cn[nH]n2)[C@H](c2ccccc2)C1 ZINC000096152885 389046220 /nfs/dbraw/zinc/04/62/20/389046220.db2.gz OANKQXAPMVYIID-ZDUSSCGKSA-N 1 2 271.324 0.934 50 0 CCAALO C[N@H+]1CCN(C(=O)c2cn[nH]n2)[C@H](c2ccccc2)C1 ZINC000096152885 389046223 /nfs/dbraw/zinc/04/62/23/389046223.db2.gz OANKQXAPMVYIID-ZDUSSCGKSA-N 1 2 271.324 0.934 50 0 CCAALO Cc1cc(C)nc(C[N@@H+]2CC[C@@](C)(O)[C@@H](O)C2)n1 ZINC000096164219 389046767 /nfs/dbraw/zinc/04/67/67/389046767.db2.gz BTYFJALWBQHNST-WCQYABFASA-N 1 2 251.330 0.411 50 0 CCAALO Cc1cc(C)nc(C[N@H+]2CC[C@@](C)(O)[C@@H](O)C2)n1 ZINC000096164219 389046771 /nfs/dbraw/zinc/04/67/71/389046771.db2.gz BTYFJALWBQHNST-WCQYABFASA-N 1 2 251.330 0.411 50 0 CCAALO Cc1nccnc1C[NH+]1C[C@@H]2C[N@@H+](C)C[C@]2(C(=O)[O-])C1 ZINC000096164996 389047532 /nfs/dbraw/zinc/04/75/32/389047532.db2.gz AZZWSQFNPDVUDC-FZMZJTMJSA-N 1 2 276.340 0.233 50 0 CCAALO Cc1nccnc1C[NH+]1C[C@@H]2C[N@H+](C)C[C@]2(C(=O)[O-])C1 ZINC000096164996 389047539 /nfs/dbraw/zinc/04/75/39/389047539.db2.gz AZZWSQFNPDVUDC-FZMZJTMJSA-N 1 2 276.340 0.233 50 0 CCAALO Cc1nccnc1C[N@H+]1C[C@@H]2C[NH+](C)C[C@]2(C(=O)[O-])C1 ZINC000096164996 389047540 /nfs/dbraw/zinc/04/75/40/389047540.db2.gz AZZWSQFNPDVUDC-FZMZJTMJSA-N 1 2 276.340 0.233 50 0 CCAALO Cc1nccnc1C[N@@H+]1C[C@@H]2C[NH+](C)C[C@]2(C(=O)[O-])C1 ZINC000096164996 389047544 /nfs/dbraw/zinc/04/75/44/389047544.db2.gz AZZWSQFNPDVUDC-FZMZJTMJSA-N 1 2 276.340 0.233 50 0 CCAALO O=C(COC[C@@H]1CCCCO1)NCCn1cc[nH+]c1 ZINC000215245866 389132688 /nfs/dbraw/zinc/13/26/88/389132688.db2.gz WRACNPTYWVISNI-LBPRGKRZSA-N 1 2 267.329 0.585 50 0 CCAALO O=C(Cn1cnnn1)N[C@H](Cn1cc[nH+]c1)c1ccccc1 ZINC000219572505 389137717 /nfs/dbraw/zinc/13/77/17/389137717.db2.gz QITVVOOQRRTKGS-CYBMUJFWSA-N 1 2 297.322 0.427 50 0 CCAALO CC1(C)C[S@](=O)CC[N@@H+]1CCN1CCNC1=O ZINC000329661554 389184367 /nfs/dbraw/zinc/18/43/67/389184367.db2.gz OYWNLJTVZCQWOL-QGZVFWFLSA-N 1 2 259.375 0.059 50 0 CCAALO CC1(C)C[S@](=O)CC[N@H+]1CCN1CCNC1=O ZINC000329661554 389184370 /nfs/dbraw/zinc/18/43/70/389184370.db2.gz OYWNLJTVZCQWOL-QGZVFWFLSA-N 1 2 259.375 0.059 50 0 CCAALO C=CC(=O)NC[C@H]1CC(=O)N(C)[C@@H]1c1[nH+]ccn1C ZINC000408525903 389374681 /nfs/dbraw/zinc/37/46/81/389374681.db2.gz KMEFDJOJRUFQLR-SKDRFNHKSA-N 1 2 262.313 0.242 50 0 CCAALO O=C(C[NH+]1CCCCCC1)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000426436758 389667345 /nfs/dbraw/zinc/66/73/45/389667345.db2.gz SVQUZWOINMYFGQ-LBPRGKRZSA-N 1 2 294.355 0.398 50 0 CCAALO O=C(C[NH+]1CCCCCC1)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000426436758 389667348 /nfs/dbraw/zinc/66/73/48/389667348.db2.gz SVQUZWOINMYFGQ-LBPRGKRZSA-N 1 2 294.355 0.398 50 0 CCAALO Cc1nc(N2CCS(=O)(=O)CC2)cc([C@H]2CCOC2)[nH+]1 ZINC000426442523 389667756 /nfs/dbraw/zinc/66/77/56/389667756.db2.gz KGNHTNSVFSVEAA-NSHDSACASA-N 1 2 297.380 0.524 50 0 CCAALO CCc1ccccc1S(=O)(=O)N1CC[N@H+](C)C[C@@H]1CO ZINC000585115437 390356734 /nfs/dbraw/zinc/35/67/34/390356734.db2.gz ZYBNOYJAJHALEW-CYBMUJFWSA-N 1 2 298.408 0.546 50 0 CCAALO CCc1ccccc1S(=O)(=O)N1CC[N@@H+](C)C[C@@H]1CO ZINC000585115437 390356735 /nfs/dbraw/zinc/35/67/35/390356735.db2.gz ZYBNOYJAJHALEW-CYBMUJFWSA-N 1 2 298.408 0.546 50 0 CCAALO Cc1nnsc1C(=O)NCCOCCn1cc[nH+]c1 ZINC000575618534 390844344 /nfs/dbraw/zinc/84/43/44/390844344.db2.gz BLCHTYMGONJIFA-UHFFFAOYSA-N 1 2 281.341 0.490 50 0 CCAALO C[NH+]1CCN(NC(=S)NCCc2ccccc2)CC1 ZINC000009187102 170365575 /nfs/dbraw/zinc/36/55/75/170365575.db2.gz QKFBTDTTXLWDPV-UHFFFAOYSA-N 1 2 278.425 0.856 50 0 CCAALO COc1ccc(NC(=O)C[C@@H]2[NH2+]CCNC2=O)c(OC)c1 ZINC000009483967 170378759 /nfs/dbraw/zinc/37/87/59/170378759.db2.gz QVTJXYPNMNRGMG-NSHDSACASA-N 1 2 293.323 0.120 50 0 CCAALO CNC(=O)C[NH+](CCc1ccccc1C)CC(=O)NC ZINC000047613966 411649233 /nfs/dbraw/zinc/64/92/33/411649233.db2.gz LKEMGJXXMLUJFH-UHFFFAOYSA-N 1 2 277.368 0.332 50 0 CCAALO Nc1cc(-c2ccccc2CO)[nH+]c(N2CCOCC2)n1 ZINC000426379712 411819066 /nfs/dbraw/zinc/81/90/66/411819066.db2.gz LRGNBTDENNDIDZ-UHFFFAOYSA-N 1 2 286.335 1.055 50 0 CCAALO CS(=O)(=O)CC[C@@H]([NH3+])c1nc(-c2ccncc2)no1 ZINC000021814121 171331393 /nfs/dbraw/zinc/33/13/93/171331393.db2.gz PSIBCGBILFOQTO-SECBINFHSA-N 1 2 282.325 0.566 50 0 CCAALO Cc1cc(NC(=O)[C@@H](C)[NH+]2CCC(C(N)=O)CC2)on1 ZINC000022000230 171348391 /nfs/dbraw/zinc/34/83/91/171348391.db2.gz NWYISIGTAPCNJX-SECBINFHSA-N 1 2 280.328 0.507 50 0 CCAALO CC(C)n1ccnc1C[N@@H+]1CC[C@@](O)(c2cn[nH]n2)C1 ZINC000284812330 196136144 /nfs/dbraw/zinc/13/61/44/196136144.db2.gz NMINFYWNFZKDDF-ZDUSSCGKSA-N 1 2 276.344 0.676 50 0 CCAALO CC(C)n1ccnc1C[N@H+]1CC[C@@](O)(c2cn[nH]n2)C1 ZINC000284812330 196136146 /nfs/dbraw/zinc/13/61/46/196136146.db2.gz NMINFYWNFZKDDF-ZDUSSCGKSA-N 1 2 276.344 0.676 50 0 CCAALO CC(=O)N1CC[NH+]([C@@H](C)C(=O)NCc2ccccc2)CC1 ZINC000037185770 173017318 /nfs/dbraw/zinc/01/73/18/173017318.db2.gz WCKZCDXBUMULLU-ZDUSSCGKSA-N 1 2 289.379 0.855 50 0 CCAALO O=C1C[N@H+](C[C@@H](O)COCc2ccccc2F)CCN1 ZINC000040459107 174269034 /nfs/dbraw/zinc/26/90/34/174269034.db2.gz HXQGSFSYYWPWFZ-GFCCVEGCSA-N 1 2 282.315 0.135 50 0 CCAALO O=C1C[N@@H+](C[C@@H](O)COCc2ccccc2F)CCN1 ZINC000040459107 174269035 /nfs/dbraw/zinc/26/90/35/174269035.db2.gz HXQGSFSYYWPWFZ-GFCCVEGCSA-N 1 2 282.315 0.135 50 0 CCAALO C[C@@H]1C[N@@H+](CCNC(=O)c2cnccn2)C[C@H](C)O1 ZINC000040489247 174290858 /nfs/dbraw/zinc/29/08/58/174290858.db2.gz YIOADNUECXVUDG-PHIMTYICSA-N 1 2 264.329 0.316 50 0 CCAALO C[C@@H]1C[N@H+](CCNC(=O)c2cnccn2)C[C@H](C)O1 ZINC000040489247 174290860 /nfs/dbraw/zinc/29/08/60/174290860.db2.gz YIOADNUECXVUDG-PHIMTYICSA-N 1 2 264.329 0.316 50 0 CCAALO C[C@@H]1C[NH+](CCNC(=O)c2cnccn2)C[C@@H](C)O1 ZINC000040489249 174291014 /nfs/dbraw/zinc/29/10/14/174291014.db2.gz YIOADNUECXVUDG-GHMZBOCLSA-N 1 2 264.329 0.316 50 0 CCAALO C[C@H]1NC(=S)N(CCc2cn3ccccc3[nH+]2)C1=O ZINC000044988383 175285362 /nfs/dbraw/zinc/28/53/62/175285362.db2.gz FKHDTWDQDUYMDY-SECBINFHSA-N 1 2 274.349 0.982 50 0 CCAALO Cc1cc(NC(=O)N[C@@H](C)C[NH+]2CCOCC2)n(C)n1 ZINC000045975334 175389869 /nfs/dbraw/zinc/38/98/69/175389869.db2.gz FKMLXKXAEWGDLO-NSHDSACASA-N 1 2 281.360 0.571 50 0 CCAALO Cc1cc(NC(=O)N[C@H](C)C[NH+]2CCOCC2)n(C)n1 ZINC000045975335 175389916 /nfs/dbraw/zinc/38/99/16/175389916.db2.gz FKMLXKXAEWGDLO-LLVKDONJSA-N 1 2 281.360 0.571 50 0 CCAALO Cn1ccnc1-c1ccc(NCC[NH+]2CCOCC2)nn1 ZINC000071405584 176155749 /nfs/dbraw/zinc/15/57/49/176155749.db2.gz DCZOQTLGSRUSPC-UHFFFAOYSA-N 1 2 288.355 0.621 50 0 CCAALO Cc1nc(C[N@@H+]2CCC[C@H](CS(N)(=O)=O)C2)oc1C ZINC000071907805 176296796 /nfs/dbraw/zinc/29/67/96/176296796.db2.gz WAAQCNDKJPZDEW-NSHDSACASA-N 1 2 287.385 0.792 50 0 CCAALO Cc1nc(C[N@H+]2CCC[C@H](CS(N)(=O)=O)C2)oc1C ZINC000071907805 176296797 /nfs/dbraw/zinc/29/67/97/176296797.db2.gz WAAQCNDKJPZDEW-NSHDSACASA-N 1 2 287.385 0.792 50 0 CCAALO Cc1nc(C)n(C[C@@H]2C[N@H+](CCn3cccn3)CCO2)n1 ZINC000072253525 176350538 /nfs/dbraw/zinc/35/05/38/176350538.db2.gz FQKGHGBXNVTKTO-AWEZNQCLSA-N 1 2 290.371 0.492 50 0 CCAALO Cc1nc(C)n(C[C@@H]2C[N@@H+](CCn3cccn3)CCO2)n1 ZINC000072253525 176350539 /nfs/dbraw/zinc/35/05/39/176350539.db2.gz FQKGHGBXNVTKTO-AWEZNQCLSA-N 1 2 290.371 0.492 50 0 CCAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)CN1CCCNC1=O)C2 ZINC000072279140 176357982 /nfs/dbraw/zinc/35/79/82/176357982.db2.gz XDNXNSQIYJZAMK-LLVKDONJSA-N 1 2 291.355 0.038 50 0 CCAALO Cc1nc(C[N@H+]2CCc3nn(C)c(=O)cc3C2)oc1C ZINC000072302465 176365590 /nfs/dbraw/zinc/36/55/90/176365590.db2.gz PPPLYXGXHOVFDN-UHFFFAOYSA-N 1 2 274.324 0.943 50 0 CCAALO Cc1nc(C[N@@H+]2CCc3nn(C)c(=O)cc3C2)oc1C ZINC000072302465 176365592 /nfs/dbraw/zinc/36/55/92/176365592.db2.gz PPPLYXGXHOVFDN-UHFFFAOYSA-N 1 2 274.324 0.943 50 0 CCAALO CC[NH+]1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000078050757 177319674 /nfs/dbraw/zinc/31/96/74/177319674.db2.gz QZBFSWUIOXUQPJ-UHFFFAOYSA-N 1 2 259.331 0.142 50 0 CCAALO O[C@H](C[C@H](O)c1ccccc1)C[NH+]1CCOCC1 ZINC000082055892 544484254 /nfs/dbraw/zinc/48/42/54/544484254.db2.gz BOEAGPFECFVNRK-KGLIPLIRSA-N 1 2 251.326 0.803 50 0 CCAALO COC(=O)[C@H]1C[N@H+](CCc2ccccn2)C[C@@H](C)O1 ZINC000089496911 277135041 /nfs/dbraw/zinc/13/50/41/277135041.db2.gz WREFYJGMYZENLG-DGCLKSJQSA-N 1 2 264.325 0.886 50 0 CCAALO COC(=O)[C@H]1C[N@@H+](CCc2ccccn2)C[C@@H](C)O1 ZINC000089496911 277135042 /nfs/dbraw/zinc/13/50/42/277135042.db2.gz WREFYJGMYZENLG-DGCLKSJQSA-N 1 2 264.325 0.886 50 0 CCAALO CS(=O)(=O)N1CCN(c2[nH]c3ccccc3[nH+]2)CC1 ZINC000038554308 277497334 /nfs/dbraw/zinc/49/73/34/277497334.db2.gz HEWVDXOYDQTWFT-UHFFFAOYSA-N 1 2 280.353 0.645 50 0 CCAALO CC(=O)N1CCC[C@H]1C(=O)NCc1ccc[nH+]c1N(C)C ZINC000043051186 278025693 /nfs/dbraw/zinc/02/56/93/278025693.db2.gz YSTGGXRYXJZGNE-ZDUSSCGKSA-N 1 2 290.367 0.775 50 0 CCAALO CC(=O)N1[C@H]([NH2+]CC(N)=O)C[C@H](C)N1c1ccccc1 ZINC000013847938 278075652 /nfs/dbraw/zinc/07/56/52/278075652.db2.gz XIKFHJBQBYLPKB-HZMBPMFUSA-N 1 2 276.340 0.450 50 0 CCAALO Cn1c2c(c(=O)n(C)c1=O)C[N@@H+](C1CCCCC1)CN2 ZINC000020320168 294175300 /nfs/dbraw/zinc/17/53/00/294175300.db2.gz DPUMUTIGTDPEBN-UHFFFAOYSA-N 1 2 278.356 0.602 50 0 CCAALO Cn1c2c(c(=O)n(C)c1=O)C[N@H+](C1CCCCC1)CN2 ZINC000020320168 294175307 /nfs/dbraw/zinc/17/53/07/294175307.db2.gz DPUMUTIGTDPEBN-UHFFFAOYSA-N 1 2 278.356 0.602 50 0 CCAALO C[C@H]1C[NH+](CC(=O)NC(=O)NC2CCCC2)C[C@H](C)O1 ZINC000012601244 326834379 /nfs/dbraw/zinc/83/43/79/326834379.db2.gz MKVPDFWAQJEXFX-QWRGUYRKSA-N 1 2 283.372 0.864 50 0 CCAALO COCCOCC[NH+]1CCN(C(=O)c2cccn2C)CC1 ZINC000584907813 545102483 /nfs/dbraw/zinc/10/24/83/545102483.db2.gz MCGUTBIFNQDLJL-UHFFFAOYSA-N 1 2 295.383 0.446 50 0 CCAALO CS(=O)(=O)CC[N@@H+]1CCC[C@H](c2cc[nH]n2)C1 ZINC000670452421 545236236 /nfs/dbraw/zinc/23/62/36/545236236.db2.gz CJONGRLHDBGKFF-JTQLQIEISA-N 1 2 257.359 0.634 50 0 CCAALO CS(=O)(=O)CC[N@H+]1CCC[C@H](c2cc[nH]n2)C1 ZINC000670452421 545236237 /nfs/dbraw/zinc/23/62/37/545236237.db2.gz CJONGRLHDBGKFF-JTQLQIEISA-N 1 2 257.359 0.634 50 0 CCAALO O[C@H]1CN(c2cc(C3CC3)ncn2)C[C@@H]1[NH+]1CCOCC1 ZINC000670473496 545237592 /nfs/dbraw/zinc/23/75/92/545237592.db2.gz PQLDBKBDDGDVNK-KBPBESRZSA-N 1 2 290.367 0.236 50 0 CCAALO CSCc1noc(C2CC[NH+](CC(N)=O)CC2)n1 ZINC000096151367 623288165 /nfs/dbraw/zinc/28/81/65/623288165.db2.gz JBGKDIOETSMVTF-UHFFFAOYSA-N 1 2 270.358 0.597 50 0 CCAALO C[C@@H]1NC(=O)[C@H]2C[N@H+](Cc3ccsc3)CCN2C1=O ZINC000014753993 650424869 /nfs/dbraw/zinc/42/48/69/650424869.db2.gz XYMRZIOUVWGHGY-GXSJLCMTSA-N 1 2 279.365 0.279 50 0 CCAALO C[C@@H]1NC(=O)[C@H]2C[N@@H+](Cc3ccsc3)CCN2C1=O ZINC000014753993 650424873 /nfs/dbraw/zinc/42/48/73/650424873.db2.gz XYMRZIOUVWGHGY-GXSJLCMTSA-N 1 2 279.365 0.279 50 0 CCAALO Cn1nccc1C(=O)NC[C@@H]1C[N@@H+](C2CC2)CCO1 ZINC000114857392 648307857 /nfs/dbraw/zinc/30/78/57/648307857.db2.gz IFLPDRRZRYVKSU-LLVKDONJSA-N 1 2 264.329 0.013 50 0 CCAALO Cn1nccc1C(=O)NC[C@@H]1C[N@H+](C2CC2)CCO1 ZINC000114857392 648307861 /nfs/dbraw/zinc/30/78/61/648307861.db2.gz IFLPDRRZRYVKSU-LLVKDONJSA-N 1 2 264.329 0.013 50 0 CCAALO Cc1[nH+]c(CN2CCN(C)C(=O)[C@H]2C)n(C)c1C ZINC000952982004 649614866 /nfs/dbraw/zinc/61/48/66/649614866.db2.gz KWZVBLWUOIOGDC-LLVKDONJSA-N 1 2 250.346 0.699 50 0 CCAALO c1nc(NCC[NH+]2CCOCC2)cc([C@@H]2CCOC2)n1 ZINC000426503475 812840279 /nfs/dbraw/zinc/84/02/79/812840279.db2.gz VEUGDKZGZWWONJ-GFCCVEGCSA-N 1 2 278.356 0.147 50 0 CCAALO CC(C)C1(CNS(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000823791318 821541252 /nfs/dbraw/zinc/54/12/52/821541252.db2.gz ZQCMPTSJJQPTGZ-UHFFFAOYSA-N 1 2 275.418 0.504 50 0 CCAALO CCOCCOCC[N@@H+]1CCN(C)[C@@H](c2nc(C)no2)C1 ZINC000585117425 839607355 /nfs/dbraw/zinc/60/73/55/839607355.db2.gz CHIOPPNMUXHVKD-CYBMUJFWSA-N 1 2 298.387 0.720 50 0 CCAALO CCOCCOCC[N@H+]1CCN(C)[C@@H](c2nc(C)no2)C1 ZINC000585117425 839607362 /nfs/dbraw/zinc/60/73/62/839607362.db2.gz CHIOPPNMUXHVKD-CYBMUJFWSA-N 1 2 298.387 0.720 50 0 CCAALO C[NH+]1CCN(C(=O)C[NH+]2CCC(CCC(=O)[O-])CC2)CC1 ZINC000050926267 851959421 /nfs/dbraw/zinc/95/94/21/851959421.db2.gz ZAPGQDMMUVYOSI-UHFFFAOYSA-N 1 2 297.399 0.337 50 0 CCAALO Cc1cc(F)ccc1C(=O)NC[C@H](O)C[NH+]1CCOCC1 ZINC000095975990 185051245 /nfs/dbraw/zinc/05/12/45/185051245.db2.gz KQMWLOJAOFPHSP-ZDUSSCGKSA-N 1 2 296.342 0.557 50 0 CCAALO C[C@]1(O)CCN(C(=O)c2ccc3[nH+]ccn3c2)C[C@@H]1O ZINC000096148992 185107454 /nfs/dbraw/zinc/10/74/54/185107454.db2.gz GCKPDBYIVVDJIK-FZMZJTMJSA-N 1 2 275.308 0.292 50 0 CCAALO CCNS(=O)(=O)[C@@H]1CC[N@H+](Cc2ccnn2CC)C1 ZINC000097051562 349624928 /nfs/dbraw/zinc/62/49/28/349624928.db2.gz AKBOTQOBSDTRDV-GFCCVEGCSA-N 1 2 286.401 0.417 50 0 CCAALO CCNS(=O)(=O)[C@@H]1CC[N@@H+](Cc2ccnn2CC)C1 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ZINC000016390790 348047344 /nfs/dbraw/zinc/04/73/44/348047344.db2.gz DTQCOEHUGJPLLG-UHFFFAOYSA-N 1 2 263.345 0.125 50 0 CCAALO Cc1cc([C@H]2CCC[N@@H+]2CC(=O)N2CCNC2=O)no1 ZINC000027885210 348102915 /nfs/dbraw/zinc/10/29/15/348102915.db2.gz ILSQQESZYFULML-LLVKDONJSA-N 1 2 278.312 0.672 50 0 CCAALO Cc1cc([C@H]2CCC[N@H+]2CC(=O)N2CCNC2=O)no1 ZINC000027885210 348102917 /nfs/dbraw/zinc/10/29/17/348102917.db2.gz ILSQQESZYFULML-LLVKDONJSA-N 1 2 278.312 0.672 50 0 CCAALO NC(=O)[C@H]1CN(C(=O)Cn2cc[nH+]c2)c2ccccc2O1 ZINC000029594460 348113255 /nfs/dbraw/zinc/11/32/55/348113255.db2.gz UZPWZAKZBYWXBY-GFCCVEGCSA-N 1 2 286.291 0.163 50 0 CCAALO CC[C@@](C)(CNC(=O)c1cnccn1)[NH+]1CCOCC1 ZINC000031929670 348128609 /nfs/dbraw/zinc/12/86/09/348128609.db2.gz XRLIURDRDAORTI-AWEZNQCLSA-N 1 2 278.356 0.707 50 0 CCAALO O=C(NCc1ccc[nH+]c1N1CCOCC1)C1CC1 ZINC000031327000 348124697 /nfs/dbraw/zinc/12/46/97/348124697.db2.gz ABMNZFNMVGODTF-UHFFFAOYSA-N 1 2 261.325 0.944 50 0 CCAALO CN(C)c1[nH+]cccc1CNC(=O)[C@H]1CCS(=O)(=O)C1 ZINC000032924809 348141167 /nfs/dbraw/zinc/14/11/67/348141167.db2.gz BKDOFSSIJYXXBM-NSHDSACASA-N 1 2 297.380 0.199 50 0 CCAALO CS(=O)(=O)c1ccccc1C(=O)NCCn1cc[nH+]c1 ZINC000041816388 348260464 /nfs/dbraw/zinc/26/04/64/348260464.db2.gz NDJVXAULUXOUTF-UHFFFAOYSA-N 1 2 293.348 0.717 50 0 CCAALO COc1c(C)c[nH+]c(CNC(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])c1C ZINC000050448114 348475782 /nfs/dbraw/zinc/47/57/82/348475782.db2.gz HTJDRRPOBHEBOP-KOLCDFICSA-N 1 2 279.296 0.988 50 0 CCAALO CO[C@@H](C(=O)NC[C@@H]1C[N@H+](C)CCO1)c1ccccc1 ZINC000058307823 348625058 /nfs/dbraw/zinc/62/50/58/348625058.db2.gz KWJJGWWKLCUKSH-ZIAGYGMSSA-N 1 2 278.352 0.821 50 0 CCAALO CO[C@@H](C(=O)NC[C@@H]1C[N@@H+](C)CCO1)c1ccccc1 ZINC000058307823 348625065 /nfs/dbraw/zinc/62/50/65/348625065.db2.gz KWJJGWWKLCUKSH-ZIAGYGMSSA-N 1 2 278.352 0.821 50 0 CCAALO CC(C)N(C)S(=O)(=O)NCc1cc[nH+]c(N(C)C)c1 ZINC000058562632 348628980 /nfs/dbraw/zinc/62/89/80/348628980.db2.gz 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/nfs/dbraw/zinc/86/44/28/348864428.db2.gz ISCXGQBZTAZONX-SECBINFHSA-N 1 2 260.301 0.643 50 0 CCAALO CC(C)c1nc2n(n1)C[C@H]([NH2+][C@@H]1CCOC1=O)CC2 ZINC000069901039 348865010 /nfs/dbraw/zinc/86/50/10/348865010.db2.gz KVFHBWLOBJGGQR-NXEZZACHSA-N 1 2 264.329 0.621 50 0 CCAALO CC(C)S(=O)(=O)CC(=O)N1CCC[C@@H](n2cc[nH+]c2)C1 ZINC000069952098 348868326 /nfs/dbraw/zinc/86/83/26/348868326.db2.gz BGZXRBILDVJXJR-GFCCVEGCSA-N 1 2 299.396 0.870 50 0 CCAALO COCCc1noc(C[NH2+]CCn2cc(C)cn2)n1 ZINC000069979532 348869097 /nfs/dbraw/zinc/86/90/97/348869097.db2.gz MLCGJSDXJPOSDI-UHFFFAOYSA-N 1 2 265.317 0.553 50 0 CCAALO O=C(NC1CC1)C(=O)N[C@@H]1CCC[C@H]1n1cc[nH+]c1 ZINC000072290254 348920347 /nfs/dbraw/zinc/92/03/47/348920347.db2.gz VENJFMVVRIDNDT-GHMZBOCLSA-N 1 2 262.313 0.372 50 0 CCAALO CC[C@@](C)(CO)Nc1[nH+]cnc2c1cnn2CC(=O)OC ZINC000075105775 349021626 /nfs/dbraw/zinc/02/16/26/349021626.db2.gz MUIWWCJWXPXLJU-ZDUSSCGKSA-N 1 2 293.327 0.572 50 0 CCAALO C[C@H](c1cccnc1)N1CC[NH+]([C@@H]2CCN(C)C2=O)CC1 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CCAALO Oc1cccc(C[NH+]2CCN(CCn3cncn3)CC2)c1 ZINC000084374509 349320537 /nfs/dbraw/zinc/32/05/37/349320537.db2.gz SYIAMBDSHWKKED-UHFFFAOYSA-N 1 2 287.367 0.802 50 0 CCAALO COC(=O)[C@@H]1C[N@H+](Cc2ccccn2)C[C@@H](C)O1 ZINC000089496950 349391904 /nfs/dbraw/zinc/39/19/04/349391904.db2.gz ZRAOIATXMNZGLW-PWSUYJOCSA-N 1 2 250.298 0.844 50 0 CCAALO COC(=O)[C@@H]1C[N@@H+](Cc2ccccn2)C[C@@H](C)O1 ZINC000089496950 349391906 /nfs/dbraw/zinc/39/19/06/349391906.db2.gz ZRAOIATXMNZGLW-PWSUYJOCSA-N 1 2 250.298 0.844 50 0 CCAALO C[C@H](CNC(=O)c1nccnc1N)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000106056215 186100898 /nfs/dbraw/zinc/10/08/98/186100898.db2.gz OKNRNSJGURZOEF-GMTAPVOTSA-N 1 2 293.371 0.286 50 0 CCAALO Cn1nc2n(c1=O)CC[N@@H+](Cc1ccncc1F)CC2 ZINC000169790062 350840207 /nfs/dbraw/zinc/84/02/07/350840207.db2.gz OBIGCNCKWFMWKO-UHFFFAOYSA-N 1 2 277.303 0.174 50 0 CCAALO Cn1nc2n(c1=O)CC[N@H+](Cc1ccncc1F)CC2 ZINC000169790062 350840210 /nfs/dbraw/zinc/84/02/10/350840210.db2.gz OBIGCNCKWFMWKO-UHFFFAOYSA-N 1 2 277.303 0.174 50 0 CCAALO C[C@H](C(=O)NC(N)=O)[N@@H+]1CCOc2ccccc2C1 ZINC000170637322 350850177 /nfs/dbraw/zinc/85/01/77/350850177.db2.gz DOUQWBLJTLNSOS-SECBINFHSA-N 1 2 263.297 0.464 50 0 CCAALO C[C@H](C(=O)NC(N)=O)[N@H+]1CCOc2ccccc2C1 ZINC000170637322 350850178 /nfs/dbraw/zinc/85/01/78/350850178.db2.gz DOUQWBLJTLNSOS-SECBINFHSA-N 1 2 263.297 0.464 50 0 CCAALO COC(=O)[C@@H]1[C@@H](O)CCCN1Cc1c[nH+]c2ccccn12 ZINC000189593268 351691734 /nfs/dbraw/zinc/69/17/34/351691734.db2.gz KKDWSGJWKWIKRZ-JSGCOSHPSA-N 1 2 289.335 0.833 50 0 CCAALO NC(=O)NCC(=O)N[C@@H](Cn1cc[nH+]c1)c1ccccc1 ZINC000215423249 351935618 /nfs/dbraw/zinc/93/56/18/351935618.db2.gz FBZXWHWEDRKRQI-LBPRGKRZSA-N 1 2 287.323 0.409 50 0 CCAALO Cc1nc2ncccn2c1C(=O)NCC[NH+]1CCOCC1 ZINC000216202794 351940158 /nfs/dbraw/zinc/94/01/58/351940158.db2.gz MITWPTMTUBHEMB-UHFFFAOYSA-N 1 2 289.339 0.100 50 0 CCAALO C[C@H]1CN(c2cc(N3CCCC3)[nH+]cn2)C[C@@H](CO)O1 ZINC000225490467 352007208 /nfs/dbraw/zinc/00/72/08/352007208.db2.gz BBPXDNJHJGIKQV-RYUDHWBXSA-N 1 2 278.356 0.663 50 0 CCAALO C[C@H]1CN(c2cc(N3CCCC3)nc[nH+]2)C[C@@H](CO)O1 ZINC000225490467 352007210 /nfs/dbraw/zinc/00/72/10/352007210.db2.gz BBPXDNJHJGIKQV-RYUDHWBXSA-N 1 2 278.356 0.663 50 0 CCAALO C[C@H](O)C[N@@H+]1CCN(S(=O)(=O)c2ccco2)[C@H](C)C1 ZINC000225424036 352004796 /nfs/dbraw/zinc/00/47/96/352004796.db2.gz LAQLPLMQVXULII-MNOVXSKESA-N 1 2 288.369 0.355 50 0 CCAALO C[C@H](O)C[N@H+]1CCN(S(=O)(=O)c2ccco2)[C@H](C)C1 ZINC000225424036 352004800 /nfs/dbraw/zinc/00/48/00/352004800.db2.gz LAQLPLMQVXULII-MNOVXSKESA-N 1 2 288.369 0.355 50 0 CCAALO COc1cccc(C[N@@H+]2CC[C@@H]3OCC(=O)N[C@H]3C2)c1F ZINC000253397277 352533141 /nfs/dbraw/zinc/53/31/41/352533141.db2.gz UYFAVQOEYPYGJN-RYUDHWBXSA-N 1 2 294.326 0.924 50 0 CCAALO COc1cccc(C[N@H+]2CC[C@@H]3OCC(=O)N[C@H]3C2)c1F ZINC000253397277 352533143 /nfs/dbraw/zinc/53/31/43/352533143.db2.gz UYFAVQOEYPYGJN-RYUDHWBXSA-N 1 2 294.326 0.924 50 0 CCAALO Cc1nc2n(n1)CCC[C@@H]2NC(=O)[C@@H]1CC(F)(F)C[NH2+]1 ZINC000263262215 352592186 /nfs/dbraw/zinc/59/21/86/352592186.db2.gz RCWFNMSLHDNKCO-IUCAKERBSA-N 1 2 285.298 0.535 50 0 CCAALO COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(C)cc2)C[NH2+]1 ZINC000299776300 354050738 /nfs/dbraw/zinc/05/07/38/354050738.db2.gz JMPBAPQJBNCNAM-NEPJUHHUSA-N 1 2 262.309 0.628 50 0 CCAALO CSCC[NH+]1CCN(C(=O)C(=O)c2cccnc2)CC1 ZINC000299787584 354052641 /nfs/dbraw/zinc/05/26/41/354052641.db2.gz NRCUBZNJUOBRPF-UHFFFAOYSA-N 1 2 293.392 0.772 50 0 CCAALO CCC[C@H](NC(=O)C(=O)N1CCCC1)c1[nH+]ccn1C ZINC000299799158 354054684 /nfs/dbraw/zinc/05/46/84/354054684.db2.gz QWCHZTUTSNSOHI-NSHDSACASA-N 1 2 278.356 1.000 50 0 CCAALO CCC[N@@H+](CC(=O)N(C)C)C[C@H](O)C(F)(F)F ZINC000096012933 283085830 /nfs/dbraw/zinc/08/58/30/283085830.db2.gz UNLMUBMCFOAVJA-QMMMGPOBSA-N 1 2 256.268 0.710 50 0 CCAALO CCC[N@H+](CC(=O)N(C)C)C[C@H](O)C(F)(F)F ZINC000096012933 283085831 /nfs/dbraw/zinc/08/58/31/283085831.db2.gz UNLMUBMCFOAVJA-QMMMGPOBSA-N 1 2 256.268 0.710 50 0 CCAALO CC(C)(C)OC(=O)N1CC2(C1)CC(=O)NCC[NH2+]2 ZINC000536948656 358547167 /nfs/dbraw/zinc/54/71/67/358547167.db2.gz AMSKONDFCJQUPY-UHFFFAOYSA-N 1 2 255.318 0.085 50 0 CCAALO CCO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)c1ncccc1O ZINC000584888148 359228023 /nfs/dbraw/zinc/22/80/23/359228023.db2.gz OLOVTRSYTVKKGX-ONGXEEELSA-N 1 2 265.313 0.236 50 0 CCAALO CCO[C@H]1C[N@@H+](C)C[C@@H]1NC(=O)c1ncccc1O ZINC000584888148 359228026 /nfs/dbraw/zinc/22/80/26/359228026.db2.gz OLOVTRSYTVKKGX-ONGXEEELSA-N 1 2 265.313 0.236 50 0 CCAALO CC1=NO[C@](C)(C(=O)N(C)CC[NH+]2CCOCC2)C1 ZINC000584901305 359241893 /nfs/dbraw/zinc/24/18/93/359241893.db2.gz KGPBNNFDFUTXFM-ZDUSSCGKSA-N 1 2 269.345 0.332 50 0 CCAALO C[C@@H]1C[NH+](CCNC(=O)[C@H]2CCCO2)C[C@@H](C)O1 ZINC000229076284 189796882 /nfs/dbraw/zinc/79/68/82/189796882.db2.gz NNYGXLLMODKWFG-IJLUTSLNSA-N 1 2 256.346 0.391 50 0 CCAALO COC(=O)[C@@H]1C[C@H](NC(=O)c2sccc2C)C[NH2+]1 ZINC000299791765 284178246 /nfs/dbraw/zinc/17/82/46/284178246.db2.gz GNFXOEFVSLSTFO-IUCAKERBSA-N 1 2 268.338 0.690 50 0 CCAALO NC(=O)CN1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000023252473 388802709 /nfs/dbraw/zinc/80/27/09/388802709.db2.gz PZMGBNIHTCDWLE-UHFFFAOYSA-N 1 2 275.352 0.224 50 0 CCAALO COC(=O)C[C@@H]1C(=O)NCC[N@H+]1CCOc1ccccc1 ZINC000024805988 388810203 /nfs/dbraw/zinc/81/02/03/388810203.db2.gz YEYADMVFFBFXRJ-CYBMUJFWSA-N 1 2 292.335 0.429 50 0 CCAALO COC(=O)C[C@@H]1C(=O)NCC[N@@H+]1CCOc1ccccc1 ZINC000024805988 388810208 /nfs/dbraw/zinc/81/02/08/388810208.db2.gz YEYADMVFFBFXRJ-CYBMUJFWSA-N 1 2 292.335 0.429 50 0 CCAALO COC(=O)[C@@H](C)C[N@H+](C)Cc1nnnn1C1CC1 ZINC000048324336 388889533 /nfs/dbraw/zinc/88/95/33/388889533.db2.gz WTPYWUMFTOBVCC-QMMMGPOBSA-N 1 2 253.306 0.249 50 0 CCAALO COC(=O)[C@@H](C)C[N@@H+](C)Cc1nnnn1C1CC1 ZINC000048324336 388889536 /nfs/dbraw/zinc/88/95/36/388889536.db2.gz WTPYWUMFTOBVCC-QMMMGPOBSA-N 1 2 253.306 0.249 50 0 CCAALO COC(=O)[C@H](C)C[N@H+](C)Cc1nnnn1C1CC1 ZINC000048324337 388890331 /nfs/dbraw/zinc/89/03/31/388890331.db2.gz WTPYWUMFTOBVCC-MRVPVSSYSA-N 1 2 253.306 0.249 50 0 CCAALO COC(=O)[C@H](C)C[N@@H+](C)Cc1nnnn1C1CC1 ZINC000048324337 388890335 /nfs/dbraw/zinc/89/03/35/388890335.db2.gz WTPYWUMFTOBVCC-MRVPVSSYSA-N 1 2 253.306 0.249 50 0 CCAALO O=C(C[N@H+]1CCOC[C@H](O)C1)NCCc1ccc(F)cc1 ZINC000077422394 388989080 /nfs/dbraw/zinc/98/90/80/388989080.db2.gz SFGJQVOXFIQIEC-CQSZACIVSA-N 1 2 296.342 0.178 50 0 CCAALO O=C(C[N@@H+]1CCOC[C@H](O)C1)NCCc1ccc(F)cc1 ZINC000077422394 388989085 /nfs/dbraw/zinc/98/90/85/388989085.db2.gz SFGJQVOXFIQIEC-CQSZACIVSA-N 1 2 296.342 0.178 50 0 CCAALO Cc1ccc(/C=C\C(=O)N2CCC[N@H+](CC(N)=O)CC2)o1 ZINC000096258924 389058197 /nfs/dbraw/zinc/05/81/97/389058197.db2.gz OOSQRQWQJCMEFS-WAYWQWQTSA-N 1 2 291.351 0.621 50 0 CCAALO Cc1ccc(/C=C\C(=O)N2CCC[N@@H+](CC(N)=O)CC2)o1 ZINC000096258924 389058200 /nfs/dbraw/zinc/05/82/00/389058200.db2.gz OOSQRQWQJCMEFS-WAYWQWQTSA-N 1 2 291.351 0.621 50 0 CCAALO C[C@H]1CN(c2nc(N)c3ccccc3[nH+]2)CCS1(=O)=O ZINC000095943156 389043723 /nfs/dbraw/zinc/04/37/23/389043723.db2.gz YUCRHHDTPKZXGO-VIFPVBQESA-N 1 2 292.364 0.835 50 0 CCAALO C[C@@H](C(=O)NCCCc1nccs1)[NH+]1CCN(C)CC1 ZINC000264145082 389309149 /nfs/dbraw/zinc/30/91/49/389309149.db2.gz OZGNOJWDNZNBKC-LBPRGKRZSA-N 1 2 296.440 0.828 50 0 CCAALO Cc1c[nH]c(CNC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)[nH+]1 ZINC000426492780 389669523 /nfs/dbraw/zinc/66/95/23/389669523.db2.gz JCGJMTZPADCZAT-SECBINFHSA-N 1 2 286.357 0.047 50 0 CCAALO COCCN(Cc1cnn(C)c1)C(=O)[C@H](C)n1cc[nH+]c1 ZINC000426501732 389669813 /nfs/dbraw/zinc/66/98/13/389669813.db2.gz HGWQNMAWKSAVKN-LBPRGKRZSA-N 1 2 291.355 0.853 50 0 CCAALO Cc1ccc(NC(=O)C[C@H]2[NH2+]CCNC2=O)cc1C ZINC000000542436 169665194 /nfs/dbraw/zinc/66/51/94/169665194.db2.gz ZAENETAFAOJBJZ-GFCCVEGCSA-N 1 2 261.325 0.720 50 0 CCAALO COCc1[nH+]cc(C)n1CCNC(=O)c1cn(C)cn1 ZINC000575555530 390842130 /nfs/dbraw/zinc/84/21/30/390842130.db2.gz OLVVZFQWNPMGDR-UHFFFAOYSA-N 1 2 277.328 0.501 50 0 CCAALO CCn1ccc(C(=O)NCCn2c(C)c[nH+]c2COC)n1 ZINC000575554957 390842243 /nfs/dbraw/zinc/84/22/43/390842243.db2.gz 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/nfs/dbraw/zinc/26/87/28/175268728.db2.gz UXTXDVNJFQPMTO-CQSZACIVSA-N 1 2 289.379 0.985 50 0 CCAALO C[C@@H](C(=O)N1CC[NH+](Cc2ccco2)CC1)n1cncn1 ZINC000044908892 175275414 /nfs/dbraw/zinc/27/54/14/175275414.db2.gz YIABUMGEYQWNDL-LBPRGKRZSA-N 1 2 289.339 0.777 50 0 CCAALO CC(C)(CNC(=O)c1cccnc1)[NH+]1CCOCC1 ZINC000045819050 175384326 /nfs/dbraw/zinc/38/43/26/175384326.db2.gz NMLCBDHBNMNQLB-UHFFFAOYSA-N 1 2 263.341 0.922 50 0 CCAALO CCOC[C@H](O)C[NH+]1CCN(C(=O)c2cccnc2)CC1 ZINC000071881975 176288495 /nfs/dbraw/zinc/28/84/95/176288495.db2.gz INNFBRFUTSLCBF-CQSZACIVSA-N 1 2 293.367 0.237 50 0 CCAALO COCCc1noc(C[N@@H+]2CC[C@@]3(CN(C)C(=O)O3)C2)n1 ZINC000072149578 176326771 /nfs/dbraw/zinc/32/67/71/176326771.db2.gz CUCIUHHHJYBXAM-CYBMUJFWSA-N 1 2 296.327 0.285 50 0 CCAALO COCCc1noc(C[N@H+]2CC[C@@]3(CN(C)C(=O)O3)C2)n1 ZINC000072149578 176326774 /nfs/dbraw/zinc/32/67/74/176326774.db2.gz CUCIUHHHJYBXAM-CYBMUJFWSA-N 1 2 296.327 0.285 50 0 CCAALO Cc1nn(C)c(C)c1CC(=O)N[C@H]1CCc2[nH+]ccn2C1 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Cc1[nH]c2c([nH+]1)CCN(C(=O)[C@@H](C)Cn1cncn1)C2 ZINC000670451684 545235986 /nfs/dbraw/zinc/23/59/86/545235986.db2.gz LKLVVXQUHIVHIB-VIFPVBQESA-N 1 2 274.328 0.531 50 0 CCAALO Cc1[nH]c2c([nH+]1)CN(C(=O)[C@@H](C)Cn1cncn1)CC2 ZINC000670451684 545235987 /nfs/dbraw/zinc/23/59/87/545235987.db2.gz LKLVVXQUHIVHIB-VIFPVBQESA-N 1 2 274.328 0.531 50 0 CCAALO Cc1csc(CNS(=O)(=O)N2CC[NH+](C)CC2)n1 ZINC000670456691 545236274 /nfs/dbraw/zinc/23/62/74/545236274.db2.gz GFKHYZOTSIJCIO-UHFFFAOYSA-N 1 2 290.414 0.033 50 0 CCAALO CC(=O)N1CC[N@H+](Cc2cnccc2Cl)C[C@H](O)C1 ZINC000670464654 545236863 /nfs/dbraw/zinc/23/68/63/545236863.db2.gz NMBSJHQEBARZNJ-LBPRGKRZSA-N 1 2 283.759 0.760 50 0 CCAALO CC(=O)N1CC[N@@H+](Cc2cnccc2Cl)C[C@H](O)C1 ZINC000670464654 545236864 /nfs/dbraw/zinc/23/68/64/545236864.db2.gz NMBSJHQEBARZNJ-LBPRGKRZSA-N 1 2 283.759 0.760 50 0 CCAALO CC[C@@H](NC(=O)c1ccc(=O)n(C)n1)c1[nH]cc(C)[nH+]1 ZINC000670468717 545236943 /nfs/dbraw/zinc/23/69/43/545236943.db2.gz FDCCJDLIOCCRPH-SECBINFHSA-N 1 2 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/nfs/dbraw/zinc/18/64/94/174186494.db2.gz TZPIOGRAQYBNCU-VIFPVBQESA-N 1 2 255.318 0.038 50 0 CCAALO C[C@H]1C[N@@H+](CCN2C(=O)NC(C)(C)C2=O)CCO1 ZINC000040071623 174186495 /nfs/dbraw/zinc/18/64/95/174186495.db2.gz TZPIOGRAQYBNCU-VIFPVBQESA-N 1 2 255.318 0.038 50 0 CCAALO C[C@H](CNC(=O)c1cc(C2CC2)n[nH]1)[NH+]1CCOCC1 ZINC000040087338 174188333 /nfs/dbraw/zinc/18/83/33/174188333.db2.gz HQSAEOYBVALVPC-SNVBAGLBSA-N 1 2 278.356 0.738 50 0 CCAALO CS(=O)(=O)c1ccc(C(=O)NCCn2cc[nH+]c2)cc1 ZINC000040474250 174282250 /nfs/dbraw/zinc/28/22/50/174282250.db2.gz INEJABVITXHHTC-UHFFFAOYSA-N 1 2 293.348 0.717 50 0 CCAALO Cc1cccc(C(=O)NC[C@H](C)[NH+]2CCOCC2)n1 ZINC000040509822 174303804 /nfs/dbraw/zinc/30/38/04/174303804.db2.gz ZJRIPTGAQOOQHA-LBPRGKRZSA-N 1 2 263.341 0.841 50 0 CCAALO Cc1cc(C[NH+]2CCC(NS(C)(=O)=O)CC2)on1 ZINC000044892826 175273047 /nfs/dbraw/zinc/27/30/47/175273047.db2.gz FPHKJEQWANDFBT-UHFFFAOYSA-N 1 2 273.358 0.497 50 0 CCAALO C[C@@H](C[NH+]1CCOCC1)NC(=O)NCc1ccco1 ZINC000044945372 175282616 /nfs/dbraw/zinc/28/26/16/175282616.db2.gz UNDVDOBDRYBUFC-NSHDSACASA-N 1 2 267.329 0.800 50 0 CCAALO CCc1noc([C@@H](C)NC[C@H]2C[N@H+](C)CCO2)n1 ZINC000069570334 175840001 /nfs/dbraw/zinc/84/00/01/175840001.db2.gz ADMVTNFUGVNKGP-ZJUUUORDSA-N 1 2 254.334 0.613 50 0 CCAALO CCc1noc([C@@H](C)NC[C@H]2C[N@@H+](C)CCO2)n1 ZINC000069570334 175840002 /nfs/dbraw/zinc/84/00/02/175840002.db2.gz ADMVTNFUGVNKGP-ZJUUUORDSA-N 1 2 254.334 0.613 50 0 CCAALO CCc1noc([C@@H](C)[NH2+]C[C@H]2CN(C)CCO2)n1 ZINC000069570334 175840003 /nfs/dbraw/zinc/84/00/03/175840003.db2.gz ADMVTNFUGVNKGP-ZJUUUORDSA-N 1 2 254.334 0.613 50 0 CCAALO CCOC(=O)c1nnc2nc(C)nn2c1/C=C/[NH+](C)C ZINC000071286431 176109976 /nfs/dbraw/zinc/10/99/76/176109976.db2.gz LOWOHCXMUBPVBU-VOTSOKGWSA-N 1 2 276.300 0.537 50 0 CCAALO CCc1ccc(C(=O)N2CC[NH+](C[C@@H](C)O)CC2)o1 ZINC000071871230 176283340 /nfs/dbraw/zinc/28/33/40/176283340.db2.gz YRFOSPVQMGBKEW-LLVKDONJSA-N 1 2 266.341 0.981 50 0 CCAALO CCOC[C@H](O)C[NH+]1CCN(C(=O)c2ccncc2)CC1 ZINC000071881871 176288697 /nfs/dbraw/zinc/28/86/97/176288697.db2.gz TXMZWRSTQUWTBG-CQSZACIVSA-N 1 2 293.367 0.237 50 0 CCAALO COCCNC(=O)C[NH+]1CCN(c2ccccc2C)CC1 ZINC000029637090 544419531 /nfs/dbraw/zinc/41/95/31/544419531.db2.gz ZFKLIUINNOZJOG-UHFFFAOYSA-N 1 2 291.395 0.880 50 0 CCAALO CC(=O)N[C@H]1CCC[N@@H+]([C@H](C(N)=O)c2ccc(F)cc2)C1 ZINC000095952525 278179420 /nfs/dbraw/zinc/17/94/20/278179420.db2.gz ZEAJEMZCYHCQEC-KBPBESRZSA-N 1 2 293.342 0.953 50 0 CCAALO CC(=O)N[C@H]1CCC[N@H+]([C@H](C(N)=O)c2ccc(F)cc2)C1 ZINC000095952525 278179421 /nfs/dbraw/zinc/17/94/21/278179421.db2.gz ZEAJEMZCYHCQEC-KBPBESRZSA-N 1 2 293.342 0.953 50 0 CCAALO Cc1cc(CC(=O)NC(C)(C)C[NH+]2CCOCC2)on1 ZINC000580205881 327732373 /nfs/dbraw/zinc/73/23/73/327732373.db2.gz GWYIYONKSBWPDR-UHFFFAOYSA-N 1 2 281.356 0.753 50 0 CCAALO CCCn1cc[nH+]c1CNC(=O)CN1CCOCC1 ZINC000534580232 328311196 /nfs/dbraw/zinc/31/11/96/328311196.db2.gz QIGCMGNZVSSUBA-UHFFFAOYSA-N 1 2 266.345 0.242 50 0 CCAALO Cn1cc(S(=O)(=O)N[C@@H](c2[nH+]ccn2C)C2CC2)cn1 ZINC000534590786 328318132 /nfs/dbraw/zinc/31/81/32/328318132.db2.gz WEBKBAAAYDIKJP-LLVKDONJSA-N 1 2 295.368 0.583 50 0 CCAALO Cc1cccc([C@@H](C)NS(=O)(=O)N2CC[NH+](C)CC2)n1 ZINC000534634867 328333229 /nfs/dbraw/zinc/33/32/29/328333229.db2.gz WGBKOCXHYMKUDA-GFCCVEGCSA-N 1 2 298.412 0.533 50 0 CCAALO CC(C)[C@@H](NS(=O)(=O)N(C)C)c1[nH+]ccn1C ZINC000534658832 328341416 /nfs/dbraw/zinc/34/14/16/328341416.db2.gz YTZWFLUKNPOMKK-SECBINFHSA-N 1 2 260.363 0.513 50 0 CCAALO Cc1nnc(C[NH+]2CCC(C)(C(N)=O)CC2)s1 ZINC000670471872 545237270 /nfs/dbraw/zinc/23/72/70/545237270.db2.gz AVGSJBCPEVFNBW-UHFFFAOYSA-N 1 2 254.359 0.934 50 0 CCAALO Cn1nccc1C(=O)NC[C@H]1C[N@@H+](C2CC2)CCO1 ZINC000114857394 648307841 /nfs/dbraw/zinc/30/78/41/648307841.db2.gz IFLPDRRZRYVKSU-NSHDSACASA-N 1 2 264.329 0.013 50 0 CCAALO Cn1nccc1C(=O)NC[C@H]1C[N@H+](C2CC2)CCO1 ZINC000114857394 648307847 /nfs/dbraw/zinc/30/78/47/648307847.db2.gz IFLPDRRZRYVKSU-NSHDSACASA-N 1 2 264.329 0.013 50 0 CCAALO C[NH2+]Cc1nnc(SCc2n[nH]c(C)n2)n1C ZINC000426477258 812830118 /nfs/dbraw/zinc/83/01/18/812830118.db2.gz SCDZONPJXGIAHF-UHFFFAOYSA-N 1 2 253.335 0.253 50 0 CCAALO Cc1ccn2c(nnc2C(=O)NCCCn2cc[nH+]c2)n1 ZINC000426504654 812838755 /nfs/dbraw/zinc/83/87/55/812838755.db2.gz VJHZUEXFXSBAKP-UHFFFAOYSA-N 1 2 285.311 0.449 50 0 CCAALO COC(=O)c1ccc(OC[C@@H](O)C[NH+]2CC(C)(O)C2)cc1 ZINC000585138132 839619842 /nfs/dbraw/zinc/61/98/42/839619842.db2.gz QEVSAMFSMDFHAZ-LBPRGKRZSA-N 1 2 295.335 0.280 50 0 CCAALO CCOC(=O)c1c[nH+]c(NN(C)C[C@@H](C)O)nc1C ZINC000952883923 841589179 /nfs/dbraw/zinc/58/91/79/841589179.db2.gz ZMVRJWMTAXYGFE-MRVPVSSYSA-N 1 2 268.317 0.601 50 0 CCAALO CCOC(=O)c1cnc(NN(C)C[C@@H](C)O)[nH+]c1C ZINC000952883923 841589187 /nfs/dbraw/zinc/58/91/87/841589187.db2.gz ZMVRJWMTAXYGFE-MRVPVSSYSA-N 1 2 268.317 0.601 50 0 CCAALO CS(=O)(=O)N1CCCSC[C@@H]1C[NH+]1CCOCC1 ZINC000090609219 349440140 /nfs/dbraw/zinc/44/01/40/349440140.db2.gz XSVGSOZMLYGOCV-NSHDSACASA-N 1 2 294.442 0.086 50 0 CCAALO CCNS(=O)(=O)[C@@H]1CCN(c2cc(C)[nH+]cn2)C1 ZINC000092700391 349503459 /nfs/dbraw/zinc/50/34/59/349503459.db2.gz IMLXZQZOFXEJHX-SNVBAGLBSA-N 1 2 270.358 0.303 50 0 CCAALO C[C@@H](CNC(=O)Nc1ccc(=O)n(C)c1)[NH+]1CCOCC1 ZINC000095954516 185042075 /nfs/dbraw/zinc/04/20/75/185042075.db2.gz DUPPNXHOBKPIOK-NSHDSACASA-N 1 2 294.355 0.228 50 0 CCAALO Cc1noc(C)c1C[N@H+](C)CC(=O)N1CCOCC1 ZINC000095966243 185045802 /nfs/dbraw/zinc/04/58/02/185045802.db2.gz BSNBDBVFHGLDSY-UHFFFAOYSA-N 1 2 267.329 0.582 50 0 CCAALO Cc1noc(C)c1C[N@@H+](C)CC(=O)N1CCOCC1 ZINC000095966243 185045804 /nfs/dbraw/zinc/04/58/04/185045804.db2.gz BSNBDBVFHGLDSY-UHFFFAOYSA-N 1 2 267.329 0.582 50 0 CCAALO CN(C)c1cccc(OC[C@@H](O)C[NH+]2CCOCC2)c1 ZINC000095974910 185049978 /nfs/dbraw/zinc/04/99/78/185049978.db2.gz BAOQLNIUDFFSHW-AWEZNQCLSA-N 1 2 280.368 0.825 50 0 CCAALO NC(=O)NC(=O)CCC[N@@H+]1CCO[C@H](c2nccs2)C1 ZINC000097200098 349633181 /nfs/dbraw/zinc/63/31/81/349633181.db2.gz MWWLNAAJRSJXHW-VIFPVBQESA-N 1 2 298.368 0.492 50 0 CCAALO NC(=O)NC(=O)CCC[N@H+]1CCO[C@H](c2nccs2)C1 ZINC000097200098 349633182 /nfs/dbraw/zinc/63/31/82/349633182.db2.gz MWWLNAAJRSJXHW-VIFPVBQESA-N 1 2 298.368 0.492 50 0 CCAALO CCCn1ncc(C[N@@H+]2CCO[C@H](C(N)=O)C2)c1C ZINC000097696392 349647129 /nfs/dbraw/zinc/64/71/29/349647129.db2.gz IGNKRIOFEHJEBX-LBPRGKRZSA-N 1 2 266.345 0.288 50 0 CCAALO CCCn1ncc(C[N@H+]2CCO[C@H](C(N)=O)C2)c1C ZINC000097696392 349647131 /nfs/dbraw/zinc/64/71/31/349647131.db2.gz IGNKRIOFEHJEBX-LBPRGKRZSA-N 1 2 266.345 0.288 50 0 CCAALO Cc1nnc(C[N@@H+](C)Cc2cccc(OCC(N)=O)c2)o1 ZINC000097495148 349642798 /nfs/dbraw/zinc/64/27/98/349642798.db2.gz BZQPTLNRQAZKDR-UHFFFAOYSA-N 1 2 290.323 0.874 50 0 CCAALO Cc1nnc(C[N@H+](C)Cc2cccc(OCC(N)=O)c2)o1 ZINC000097495148 349642801 /nfs/dbraw/zinc/64/28/01/349642801.db2.gz BZQPTLNRQAZKDR-UHFFFAOYSA-N 1 2 290.323 0.874 50 0 CCAALO O=C(NCCc1c[nH+]c[nH]1)[C@@H]1Cc2ccccc2C(=O)N1 ZINC000097730101 349646329 /nfs/dbraw/zinc/64/63/29/349646329.db2.gz DYUGCORJZOXTNL-ZDUSSCGKSA-N 1 2 284.319 0.423 50 0 CCAALO O=C(NCCc1c[nH]c[nH+]1)[C@@H]1Cc2ccccc2C(=O)N1 ZINC000097730101 349646330 /nfs/dbraw/zinc/64/63/30/349646330.db2.gz DYUGCORJZOXTNL-ZDUSSCGKSA-N 1 2 284.319 0.423 50 0 CCAALO Cc1nc2n(n1)C[C@H]([NH2+][C@H]1C[C@@H](C)OC1=O)CC2 ZINC000106787891 349732422 /nfs/dbraw/zinc/73/24/22/349732422.db2.gz FGJQJQHHVRVXSQ-QNSHHTMESA-N 1 2 250.302 0.195 50 0 CCAALO Cn1ccnc(N2CCC[C@H]([NH2+]Cc3ncc[nH]3)C2)c1=O ZINC000331658984 136383311 /nfs/dbraw/zinc/38/33/11/136383311.db2.gz VVFNLMUVOKCLKX-NSHDSACASA-N 1 2 288.355 0.262 50 0 CCAALO O[C@@H]1COC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000340277546 137084768 /nfs/dbraw/zinc/08/47/68/137084768.db2.gz IZGBSUYNLKWZHT-ZIAGYGMSSA-N 1 2 266.316 0.707 50 0 CCAALO CC1=C(C(N)=O)[C@H](c2cccnc2)N2N=CNC2=[NH+]1 ZINC000000071269 347938235 /nfs/dbraw/zinc/93/82/35/347938235.db2.gz DGTNECAYQHOIFZ-JTQLQIEISA-N 1 2 256.269 0.100 50 0 CCAALO CCCCNC(=O)C(=O)NCCCn1cc[nH+]c1 ZINC000002491716 347968193 /nfs/dbraw/zinc/96/81/93/347968193.db2.gz RFGUZMMUIQZQLV-UHFFFAOYSA-N 1 2 252.318 0.306 50 0 CCAALO Cc1nc(N2CC[NH+](CCO)CC2)nc2c1C(=O)CCC2 ZINC000013721824 348030121 /nfs/dbraw/zinc/03/01/21/348030121.db2.gz NHWFBCVBFRWWIM-UHFFFAOYSA-N 1 2 290.367 0.418 50 0 CCAALO COc1ccc(OC)c(NC(=O)C[C@H]2[NH2+]CCNC2=O)c1 ZINC000004223139 347991599 /nfs/dbraw/zinc/99/15/99/347991599.db2.gz SQVAELWENIHXJR-LLVKDONJSA-N 1 2 293.323 0.120 50 0 CCAALO C[C@]12CC(C)(C)NC(=S)N1[C@@H](Cc1c[nH+]c[nH]1)C(=O)O2 ZINC000004594422 347999354 /nfs/dbraw/zinc/99/93/54/347999354.db2.gz YJUPZZNUIFNOHY-ZANVPECISA-N 1 2 294.380 0.953 50 0 CCAALO C[C@]12CC(C)(C)NC(=S)N1[C@@H](Cc1c[nH]c[nH+]1)C(=O)O2 ZINC000004594422 347999355 /nfs/dbraw/zinc/99/93/55/347999355.db2.gz YJUPZZNUIFNOHY-ZANVPECISA-N 1 2 294.380 0.953 50 0 CCAALO COC(=O)c1ccc(OC[C@H](O)C[NH+]2CCOCC2)cc1 ZINC000019882279 348072906 /nfs/dbraw/zinc/07/29/06/348072906.db2.gz DXTSLKZHVJRFQQ-CYBMUJFWSA-N 1 2 295.335 0.545 50 0 CCAALO O=S1(=O)C[C@H](O)[C@@H]([NH2+]Cc2ccccc2Cl)C1 ZINC000013733958 348030699 /nfs/dbraw/zinc/03/06/99/348030699.db2.gz ALBYMVBLVCKZST-QWRGUYRKSA-N 1 2 275.757 0.588 50 0 CCAALO Nc1cc(=O)[nH]c(N2CC[NH+](Cc3ccccc3)CC2)n1 ZINC000013957726 348031223 /nfs/dbraw/zinc/03/12/23/348031223.db2.gz QMOGRIPKSLBAMO-UHFFFAOYSA-N 1 2 285.351 0.674 50 0 CCAALO Nc1cc(=O)nc(N2CC[NH+](Cc3ccccc3)CC2)[nH]1 ZINC000013957726 348031227 /nfs/dbraw/zinc/03/12/27/348031227.db2.gz QMOGRIPKSLBAMO-UHFFFAOYSA-N 1 2 285.351 0.674 50 0 CCAALO C[NH+]1CCN(S(=O)(=O)c2ccccc2N)CC1 ZINC000036329570 348165834 /nfs/dbraw/zinc/16/58/34/348165834.db2.gz WAOGTUXWDPGYDB-UHFFFAOYSA-N 1 2 255.343 0.205 50 0 CCAALO C[C@H](OCC(F)(F)F)C(=O)NCC[NH+]1CCOCC1 ZINC000042814660 348296427 /nfs/dbraw/zinc/29/64/27/348296427.db2.gz MNWPGMZLYXOTLH-VIFPVBQESA-N 1 2 284.278 0.402 50 0 CCAALO CC[C@H](C)NC(=O)C[NH+]1CCN(c2ncccn2)CC1 ZINC000056117914 348587510 /nfs/dbraw/zinc/58/75/10/348587510.db2.gz QMOPVIDROGBBCY-LBPRGKRZSA-N 1 2 277.372 0.513 50 0 CCAALO C[N@@H+]1CCO[C@H](CNC(=O)Cc2ccccc2F)C1 ZINC000058306181 348625448 /nfs/dbraw/zinc/62/54/48/348625448.db2.gz UNDQTALJPZQQSI-GFCCVEGCSA-N 1 2 266.316 0.815 50 0 CCAALO C[N@H+]1CCO[C@H](CNC(=O)Cc2ccccc2F)C1 ZINC000058306181 348625450 /nfs/dbraw/zinc/62/54/50/348625450.db2.gz UNDQTALJPZQQSI-GFCCVEGCSA-N 1 2 266.316 0.815 50 0 CCAALO C[C@@H]([NH2+]CC(=O)Nc1nc2ccccc2[nH]1)c1nnc[nH]1 ZINC000065383884 348712959 /nfs/dbraw/zinc/71/29/59/348712959.db2.gz KPPHADPFWGQOBW-MRVPVSSYSA-N 1 2 285.311 0.970 50 0 CCAALO c1nncn1C[C@H](c1ccccn1)[NH+]1CCOCC1 ZINC000065422273 348715503 /nfs/dbraw/zinc/71/55/03/348715503.db2.gz CJJYQRUGLOIVCE-CYBMUJFWSA-N 1 2 259.313 0.747 50 0 CCAALO Cc1ncncc1C(=O)NCC[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC000065449463 348716452 /nfs/dbraw/zinc/71/64/52/348716452.db2.gz ZSFHDUAKERREGY-QWRGUYRKSA-N 1 2 278.356 0.624 50 0 CCAALO Cc1ccsc1S(=O)(=O)N[C@@H]1C[C@@H](CO)[N@H+](C)C1 ZINC000065457525 348717426 /nfs/dbraw/zinc/71/74/26/348717426.db2.gz LZNJXNDPJNRPGO-ZJUUUORDSA-N 1 2 290.410 0.400 50 0 CCAALO Cc1ccsc1S(=O)(=O)N[C@@H]1C[C@@H](CO)[N@@H+](C)C1 ZINC000065457525 348717430 /nfs/dbraw/zinc/71/74/30/348717430.db2.gz LZNJXNDPJNRPGO-ZJUUUORDSA-N 1 2 290.410 0.400 50 0 CCAALO CC(C)Oc1cc(N[C@H]2CCCCNC2=O)nc(N)[nH+]1 ZINC000065503567 348719825 /nfs/dbraw/zinc/71/98/25/348719825.db2.gz RZWVOSYAAJVFMJ-VIFPVBQESA-N 1 2 279.344 0.927 50 0 CCAALO CC(C)Oc1cc(N[C@H]2CCCCNC2=O)[nH+]c(N)n1 ZINC000065503567 348719828 /nfs/dbraw/zinc/71/98/28/348719828.db2.gz RZWVOSYAAJVFMJ-VIFPVBQESA-N 1 2 279.344 0.927 50 0 CCAALO CCc1noc(C[NH+]2CCC3(CC2)OCCO3)n1 ZINC000065554791 348721204 /nfs/dbraw/zinc/72/12/04/348721204.db2.gz NKEKSZXNICITRQ-UHFFFAOYSA-N 1 2 253.302 0.971 50 0 CCAALO O=c1[nH]nc(CC[NH2+]Cc2nc(-c3ccco3)no2)[nH]1 ZINC000067854926 348787501 /nfs/dbraw/zinc/78/75/01/348787501.db2.gz VGPIRZVJLLUBOS-UHFFFAOYSA-N 1 2 276.256 0.073 50 0 CCAALO Cc1ccc(/C=C/C(=O)N2CCC[N@H+](CC(N)=O)CC2)o1 ZINC000069593338 348854470 /nfs/dbraw/zinc/85/44/70/348854470.db2.gz OOSQRQWQJCMEFS-AATRIKPKSA-N 1 2 291.351 0.621 50 0 CCAALO Cc1ccc(/C=C/C(=O)N2CCC[N@@H+](CC(N)=O)CC2)o1 ZINC000069593338 348854474 /nfs/dbraw/zinc/85/44/74/348854474.db2.gz OOSQRQWQJCMEFS-AATRIKPKSA-N 1 2 291.351 0.621 50 0 CCAALO Cc1cnn(C[C@H]2C[N@H+](CCN3CCCC3=O)CCO2)c1 ZINC000069739158 348859360 /nfs/dbraw/zinc/85/93/60/348859360.db2.gz CERKRDQYOWKAQU-CQSZACIVSA-N 1 2 292.383 0.515 50 0 CCAALO Cc1cnn(C[C@H]2C[N@@H+](CCN3CCCC3=O)CCO2)c1 ZINC000069739158 348859365 /nfs/dbraw/zinc/85/93/65/348859365.db2.gz CERKRDQYOWKAQU-CQSZACIVSA-N 1 2 292.383 0.515 50 0 CCAALO c1nnc2ccc(N3CC[NH+](Cc4cccnc4)CC3)nn12 ZINC000069894061 348865551 /nfs/dbraw/zinc/86/55/51/348865551.db2.gz ITWBDQICFBAPQC-UHFFFAOYSA-N 1 2 295.350 0.842 50 0 CCAALO CN(C)c1nc(N)nc(C[N@H+](C)C[C@@H]2CCCO2)n1 ZINC000069918739 348866352 /nfs/dbraw/zinc/86/63/52/348866352.db2.gz AGXXJKYALCIHTI-VIFPVBQESA-N 1 2 266.349 0.131 50 0 CCAALO CN(C)c1nc(N)nc(C[N@@H+](C)C[C@@H]2CCCO2)n1 ZINC000069918739 348866353 /nfs/dbraw/zinc/86/63/53/348866353.db2.gz AGXXJKYALCIHTI-VIFPVBQESA-N 1 2 266.349 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/nfs/dbraw/zinc/42/02/00/144420200.db2.gz LYNONEDNWXRBQI-AWEZNQCLSA-N 1 2 277.372 0.745 50 0 CCAALO CC(C)(C)n1cc(C[N@H+]2CC[C@]3(CNC(=O)C3)C2)nn1 ZINC000373854987 144420202 /nfs/dbraw/zinc/42/02/02/144420202.db2.gz LYNONEDNWXRBQI-AWEZNQCLSA-N 1 2 277.372 0.745 50 0 CCAALO COc1ccc(C)cc1C[N@H+](C)CC(=O)N1CCNC1=O ZINC000007691881 170297647 /nfs/dbraw/zinc/29/76/47/170297647.db2.gz ARRWRGPZTZGQGY-UHFFFAOYSA-N 1 2 291.351 0.987 50 0 CCAALO COc1ccc(C)cc1C[N@@H+](C)CC(=O)N1CCNC1=O ZINC000007691881 170297648 /nfs/dbraw/zinc/29/76/48/170297648.db2.gz ARRWRGPZTZGQGY-UHFFFAOYSA-N 1 2 291.351 0.987 50 0 CCAALO NC(=O)[C@@H]1CCCC[N@@H+]1CC(=O)NC1CCCCC1 ZINC000009515376 170379926 /nfs/dbraw/zinc/37/99/26/170379926.db2.gz UZGXINKUZUJSOG-LBPRGKRZSA-N 1 2 267.373 0.775 50 0 CCAALO NC(=O)[C@@H]1CCCC[N@H+]1CC(=O)NC1CCCCC1 ZINC000009515376 170379927 /nfs/dbraw/zinc/37/99/27/170379927.db2.gz UZGXINKUZUJSOG-LBPRGKRZSA-N 1 2 267.373 0.775 50 0 CCAALO C[C@H](Nc1[nH+]cnc2c1cnn2C)c1nncn1C ZINC000048337092 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176288840 /nfs/dbraw/zinc/28/88/40/176288840.db2.gz CAPYIEPRCCSHBQ-NEPJUHHUSA-N 1 2 290.429 0.280 50 0 CCAALO CCNC(=O)C[NH+]1CCN(Cc2ncccc2F)CC1 ZINC000072119444 176319470 /nfs/dbraw/zinc/31/94/70/176319470.db2.gz SEFNHJRORGDLMO-UHFFFAOYSA-N 1 2 280.347 0.474 50 0 CCAALO CC(C)c1nnc(C[N@@H+]2CC[C@H](CO)[C@@H](O)C2)o1 ZINC000072152392 176327618 /nfs/dbraw/zinc/32/76/18/176327618.db2.gz GUVWGWVKODJWJX-ZJUUUORDSA-N 1 2 255.318 0.368 50 0 CCAALO CC(C)c1nnc(C[N@H+]2CC[C@H](CO)[C@@H](O)C2)o1 ZINC000072152392 176327619 /nfs/dbraw/zinc/32/76/19/176327619.db2.gz GUVWGWVKODJWJX-ZJUUUORDSA-N 1 2 255.318 0.368 50 0 CCAALO COc1ccc2[nH]nc(C[N@@H+]3CCC[C@](O)(CO)C3)c2c1 ZINC000072410008 176398545 /nfs/dbraw/zinc/39/85/45/176398545.db2.gz WWGRWAXQLWIIJW-OAHLLOKOSA-N 1 2 291.351 0.891 50 0 CCAALO COc1ccc2[nH]nc(C[N@H+]3CCC[C@](O)(CO)C3)c2c1 ZINC000072410008 176398546 /nfs/dbraw/zinc/39/85/46/176398546.db2.gz WWGRWAXQLWIIJW-OAHLLOKOSA-N 1 2 291.351 0.891 50 0 CCAALO NS(=O)(=O)C[C@H]1CCC[N@@H+]1Cc1ccc(Cl)nc1 ZINC000084425557 544492148 /nfs/dbraw/zinc/49/21/48/544492148.db2.gz GOGCQSYWQFCHBD-SNVBAGLBSA-N 1 2 289.788 0.988 50 0 CCAALO NS(=O)(=O)C[C@H]1CCC[N@H+]1Cc1ccc(Cl)nc1 ZINC000084425557 544492153 /nfs/dbraw/zinc/49/21/53/544492153.db2.gz GOGCQSYWQFCHBD-SNVBAGLBSA-N 1 2 289.788 0.988 50 0 CCAALO CNS(=O)(=O)C[C@H]1CCCN1c1cccc[nH+]1 ZINC000083882424 544488573 /nfs/dbraw/zinc/48/85/73/544488573.db2.gz OHXTYBJSJHHDRK-SNVBAGLBSA-N 1 2 255.343 0.600 50 0 CCAALO CO[C@@H]1COCC[C@H]1NC(=O)C[N@H+](C)Cc1cccnc1 ZINC000222347211 544820262 /nfs/dbraw/zinc/82/02/62/544820262.db2.gz WITZNXWICVNVIJ-ZIAGYGMSSA-N 1 2 293.367 0.434 50 0 CCAALO CO[C@@H]1COCC[C@H]1NC(=O)C[N@@H+](C)Cc1cccnc1 ZINC000222347211 544820266 /nfs/dbraw/zinc/82/02/66/544820266.db2.gz WITZNXWICVNVIJ-ZIAGYGMSSA-N 1 2 293.367 0.434 50 0 CCAALO CC(C)(C)c1nnc(NCCC[NH+]2CCOCC2)[nH]c1=O ZINC000022996439 278575898 /nfs/dbraw/zinc/57/58/98/278575898.db2.gz RFYCMLPKIFKDRD-UHFFFAOYSA-N 1 2 295.387 0.597 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0.727 50 0 CCAALO Cc1cc(C)n(CCCC(=O)NC[C@@H]2C[N@@H+](C)CCO2)n1 ZINC000534643487 328329349 /nfs/dbraw/zinc/32/93/49/328329349.db2.gz BSDSXZBRZIGLHL-CQSZACIVSA-N 1 2 294.399 0.727 50 0 CCAALO O=S(=O)(NCC1(Cn2cc[nH+]c2)CC1)N1CCCC1 ZINC000534651101 328337343 /nfs/dbraw/zinc/33/73/43/328337343.db2.gz ZEMCNFHSVDCWRY-UHFFFAOYSA-N 1 2 284.385 0.594 50 0 CCAALO Cc1ccccc1OC[C@@H](O)C(=O)NCCc1[nH]cc[nH+]1 ZINC000534655488 328339751 /nfs/dbraw/zinc/33/97/51/328339751.db2.gz AWSAYVHDSVNCFY-GFCCVEGCSA-N 1 2 289.335 0.817 50 0 CCAALO CC(C)c1nsc(NC[C@@H](O)C[NH+]2CCOCC2)n1 ZINC000096482679 528517260 /nfs/dbraw/zinc/51/72/60/528517260.db2.gz CHKKOMMICYGLFL-SNVBAGLBSA-N 1 2 286.401 0.767 50 0 CCAALO O=C(C[NH+]1CCC2(CCC(=O)N2)CC1)Nc1cnccn1 ZINC000670451682 545236164 /nfs/dbraw/zinc/23/61/64/545236164.db2.gz KYAWRKPGPCPUBT-UHFFFAOYSA-N 1 2 289.339 0.160 50 0 CCAALO CC(C)c1cc(C(=O)NCCc2[nH]cc[nH+]2)nc(N)n1 ZINC000952986150 614301626 /nfs/dbraw/zinc/30/16/26/614301626.db2.gz DYKMLLVUPGLZSR-UHFFFAOYSA-N 1 2 274.328 0.878 50 0 CCAALO CCCN1C[C@@H]([NH2+]Cc2ncnn2CC)CC1=O ZINC000952981420 614785801 /nfs/dbraw/zinc/78/58/01/614785801.db2.gz SZSGPDRYGNEYFK-JTQLQIEISA-N 1 2 251.334 0.399 50 0 CCAALO Cc1nnc(CN2CC[NH+](CC(=O)NC(C)(C)C)CC2)o1 ZINC000095939069 185035444 /nfs/dbraw/zinc/03/54/44/185035444.db2.gz QALNFZKPQWXWFY-UHFFFAOYSA-N 1 2 295.387 0.410 50 0 CCAALO CN(C)c1cccc(OC[C@H](O)C[NH+]2CCOCC2)c1 ZINC000095974909 185049798 /nfs/dbraw/zinc/04/97/98/185049798.db2.gz BAOQLNIUDFFSHW-CQSZACIVSA-N 1 2 280.368 0.825 50 0 CCAALO CC(=O)NCCNC(=O)Nc1ccc(C)[nH+]c1C ZINC000096132989 185104507 /nfs/dbraw/zinc/10/45/07/185104507.db2.gz VGDBVHFHIQYPCN-UHFFFAOYSA-N 1 2 250.302 0.956 50 0 CCAALO CCc1cc(NCc2nncn2CCOC)nc[nH+]1 ZINC000095367209 349603743 /nfs/dbraw/zinc/60/37/43/349603743.db2.gz UCKHXFNWRBOPSD-UHFFFAOYSA-N 1 2 262.317 0.889 50 0 CCAALO CCN1C[C@H](C(=O)NCC2(Cn3cc[nH+]c3)CC2)CC1=O ZINC000095369853 349604282 /nfs/dbraw/zinc/60/42/82/349604282.db2.gz QAYXYCSACOGPHS-GFCCVEGCSA-N 1 2 290.367 0.648 50 0 CCAALO CO[C@H](C)C(=O)N(C[C@H]1C[N@H+](C)CCO1)c1nccs1 ZINC000095402086 349608377 /nfs/dbraw/zinc/60/83/77/349608377.db2.gz BNPHETLTYFCYRX-GHMZBOCLSA-N 1 2 299.396 0.842 50 0 CCAALO CO[C@H](C)C(=O)N(C[C@H]1C[N@@H+](C)CCO1)c1nccs1 ZINC000095402086 349608379 /nfs/dbraw/zinc/60/83/79/349608379.db2.gz BNPHETLTYFCYRX-GHMZBOCLSA-N 1 2 299.396 0.842 50 0 CCAALO CCNS(=O)(=O)[C@H]1CC[N@H+](Cc2ccnn2CC)C1 ZINC000097051567 349625265 /nfs/dbraw/zinc/62/52/65/349625265.db2.gz AKBOTQOBSDTRDV-LBPRGKRZSA-N 1 2 286.401 0.417 50 0 CCAALO CCNS(=O)(=O)[C@H]1CC[N@@H+](Cc2ccnn2CC)C1 ZINC000097051567 349625267 /nfs/dbraw/zinc/62/52/67/349625267.db2.gz AKBOTQOBSDTRDV-LBPRGKRZSA-N 1 2 286.401 0.417 50 0 CCAALO c1ccc(NC[C@H]2CCN(c3ccc4nnnn4n3)C2)[nH+]c1 ZINC000097200878 349633981 /nfs/dbraw/zinc/63/39/81/349633981.db2.gz GWOWOLZXYGTGHM-LLVKDONJSA-N 1 2 296.338 0.853 50 0 CCAALO Cn1c(=O)[nH]c(N)c(C=[NH+]Nc2ccccc2)c1=O ZINC000097406225 349640519 /nfs/dbraw/zinc/64/05/19/349640519.db2.gz 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XWQGNCGDRYALRJ-LLVKDONJSA-N 1 2 261.281 0.997 50 0 CCAALO Cc1cn2ccc(NC(=O)[C@@H]3COCCO3)cc2[nH+]1 ZINC000585113920 390357166 /nfs/dbraw/zinc/35/71/66/390357166.db2.gz XWQGNCGDRYALRJ-NSHDSACASA-N 1 2 261.281 0.997 50 0 CCAALO Cc1ccc(C)c(NC(=O)C[C@H]2[NH2+]CCNC2=O)c1 ZINC000009483954 170378835 /nfs/dbraw/zinc/37/88/35/170378835.db2.gz VPKVOHWAGUCGPA-GFCCVEGCSA-N 1 2 261.325 0.720 50 0 CCAALO Cn1ncc2c1nc[nH+]c2SCc1nc(N)nc(N)n1 ZINC000011684443 170432322 /nfs/dbraw/zinc/43/23/22/170432322.db2.gz DQAWOTDKDWSZAI-UHFFFAOYSA-N 1 2 289.328 0.005 50 0 CCAALO CN(C)c1cc(CNC(=O)N2CCOCC2)cc[nH+]1 ZINC000047611658 411648284 /nfs/dbraw/zinc/64/82/84/411648284.db2.gz DCBKMJHOWFEWRQ-UHFFFAOYSA-N 1 2 264.329 0.689 50 0 CCAALO C[C@@H](C(=O)NCc1cc[nH+]c(N(C)C)c1)S(C)(=O)=O ZINC000048103599 411652163 /nfs/dbraw/zinc/65/21/63/411652163.db2.gz XANWLMRYMJGSGJ-VIFPVBQESA-N 1 2 285.369 0.197 50 0 CCAALO Cc1c(C(=O)NCC[NH+]2C[C@H](C)O[C@@H](C)C2)cnn1C ZINC000048302309 411655368 /nfs/dbraw/zinc/65/53/68/411655368.db2.gz OXWGHFXEHYBYGW-QWRGUYRKSA-N 1 2 280.372 0.568 50 0 CCAALO CC1(C)OC(=O)N(CCC[NH+]2CCOCC2)[C@@]1(C)O ZINC000020494760 171226623 /nfs/dbraw/zinc/22/66/23/171226623.db2.gz UQNNLZCIFUCRAD-ZDUSSCGKSA-N 1 2 272.345 0.648 50 0 CCAALO O=C(NCC[NH+]1CCOCC1)c1ccc2nccnc2c1 ZINC000020500567 171227230 /nfs/dbraw/zinc/22/72/30/171227230.db2.gz QULLIIGUIYGDIB-UHFFFAOYSA-N 1 2 286.335 0.692 50 0 CCAALO CS(=O)(=O)CC[C@H]([NH3+])c1nc(-c2ccccn2)no1 ZINC000021519054 171314946 /nfs/dbraw/zinc/31/49/46/171314946.db2.gz JXYMAKLKAHTOSW-QMMMGPOBSA-N 1 2 282.325 0.566 50 0 CCAALO CC(C)CNC(=O)CN1CC[NH+](Cc2ccccn2)CC1 ZINC000021841397 171335214 /nfs/dbraw/zinc/33/52/14/171335214.db2.gz OVHNNIXGFZQKQG-UHFFFAOYSA-N 1 2 290.411 0.971 50 0 CCAALO Nc1ccccc1S(=O)(=O)N1CC[NH+](C2CC2)CC1 ZINC000040338214 174242655 /nfs/dbraw/zinc/24/26/55/174242655.db2.gz OLLFWTSJMIEOSD-UHFFFAOYSA-N 1 2 281.381 0.738 50 0 CCAALO COc1cc2nc(C[N@H+](C)CCO)[nH]c(=O)c2cc1OC ZINC000040473161 174281048 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ZINC000047539935 175409627 /nfs/dbraw/zinc/40/96/27/175409627.db2.gz XFZKKTWTARNHRX-SNVBAGLBSA-N 1 2 274.328 0.617 50 0 CCAALO CCOC[C@H](O)C[NH+]1CCN(C(=O)[C@H](C)SC)CC1 ZINC000071881935 176288842 /nfs/dbraw/zinc/28/88/42/176288842.db2.gz CAPYIEPRCCSHBQ-NWDGAFQWSA-N 1 2 290.429 0.280 50 0 CCAALO CN(C)c1ccc(C[N@@H+]2C[C@@H]([NH3+])C[C@H]2C(=O)[O-])cn1 ZINC000077555428 177280599 /nfs/dbraw/zinc/28/05/99/177280599.db2.gz DIAMLANLCZSKJH-QWRGUYRKSA-N 1 2 264.329 0.134 50 0 CCAALO CN(C)c1ccc(C[N@H+]2C[C@@H]([NH3+])C[C@H]2C(=O)[O-])cn1 ZINC000077555428 177280602 /nfs/dbraw/zinc/28/06/02/177280602.db2.gz DIAMLANLCZSKJH-QWRGUYRKSA-N 1 2 264.329 0.134 50 0 CCAALO C[C@H](CS(C)(=O)=O)Nc1ccc(N2CCOCC2)[nH+]c1 ZINC000081900047 544484461 /nfs/dbraw/zinc/48/44/61/544484461.db2.gz PPIVEQAIDCWKTK-LLVKDONJSA-N 1 2 299.396 0.763 50 0 CCAALO CSCC[C@H](NC(C)=O)C(=O)N(C)Cc1[nH]cc(C)[nH+]1 ZINC000216094476 544813921 /nfs/dbraw/zinc/81/39/21/544813921.db2.gz SKOALZYRYJIGMT-NSHDSACASA-N 1 2 298.412 0.934 50 0 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O=C1C[N@@H+](CCn2cnnc2)CCN1CCc1ccccc1 ZINC000670465143 545237016 /nfs/dbraw/zinc/23/70/16/545237016.db2.gz MVADRAQHLODPQW-UHFFFAOYSA-N 1 2 299.378 0.665 50 0 CCAALO C[N@@H+]1CCN(S(=O)(=O)CC2CCCC2)C[C@@H]1CCO ZINC000670472363 545237350 /nfs/dbraw/zinc/23/73/50/545237350.db2.gz UVKSXUITDDUXGL-ZDUSSCGKSA-N 1 2 290.429 0.505 50 0 CCAALO C[N@H+]1CCN(S(=O)(=O)CC2CCCC2)C[C@@H]1CCO ZINC000670472363 545237351 /nfs/dbraw/zinc/23/73/51/545237351.db2.gz UVKSXUITDDUXGL-ZDUSSCGKSA-N 1 2 290.429 0.505 50 0 CCAALO CCn1ncnc1C[NH2+]CCN1CCCC[C@@H]1CO ZINC000952972480 615736558 /nfs/dbraw/zinc/73/65/58/615736558.db2.gz UXPRFQBKJIHWME-GFCCVEGCSA-N 1 2 267.377 0.234 50 0 CCAALO CC(C)(C)[C@H](Cn1cc[nH+]c1)NC(=O)c1c[nH]c(=O)cn1 ZINC000828930839 821851883 /nfs/dbraw/zinc/85/18/83/821851883.db2.gz TWUASVPKAIOVEY-NSHDSACASA-N 1 2 289.339 0.811 50 0 CCAALO C[C@H](C(N)=O)N1CC[NH+](CCC(=O)c2ccccc2)CC1 ZINC000096495567 230383832 /nfs/dbraw/zinc/38/38/32/230383832.db2.gz IHAUCPYBTATQPQ-CYBMUJFWSA-N 1 2 289.379 0.751 50 0 CCAALO CN(c1cc(N(C)[C@@H]2CCOC2)[nH+]cn1)[C@@H]1CCOC1 ZINC000095946008 185038034 /nfs/dbraw/zinc/03/80/34/185038034.db2.gz ZJDGKEAEOUYBJZ-VXGBXAGGSA-N 1 2 278.356 0.927 50 0 CCAALO Cc1nc2n(n1)C[C@@H](Nc1[nH+]cnc3c1cnn3C)CC2 ZINC000071874951 282120428 /nfs/dbraw/zinc/12/04/28/282120428.db2.gz SIPCEEVTJFFQML-VIFPVBQESA-N 1 2 284.327 0.690 50 0 CCAALO O=C(NCC[NH+]1CCOCC1)N1CCCC[C@H]1CCO ZINC000095461046 349612869 /nfs/dbraw/zinc/61/28/69/349612869.db2.gz APJJOCJGLZSSIE-ZDUSSCGKSA-N 1 2 285.388 0.265 50 0 CCAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)[C@H]1CCS(=O)(=O)C1)C2 ZINC000097198448 349633157 /nfs/dbraw/zinc/63/31/57/349633157.db2.gz YLIZOTULUXKDCU-WDEREUQCSA-N 1 2 297.380 0.057 50 0 CCAALO C[C@@H](Nc1[nH+]cnc2c1cnn2CCO)[C@H]1CCCO1 ZINC000097199920 349633253 /nfs/dbraw/zinc/63/32/53/349633253.db2.gz XNVQEQOFDZYHSO-MWLCHTKSSA-N 1 2 277.328 0.798 50 0 CCAALO O=C(Cn1ncc2ccccc2c1=O)NCCc1c[nH+]c[nH]1 ZINC000097729780 349646780 /nfs/dbraw/zinc/64/67/80/349646780.db2.gz 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ZINC000014731293 348036688 /nfs/dbraw/zinc/03/66/88/348036688.db2.gz OKTSZIYHHLFLTH-ZWNOBZJWSA-N 1 2 291.326 0.357 50 0 CCAALO O=C(NCC[NH+]1CCOCC1)c1ccc(Cl)nc1 ZINC000019397174 348060719 /nfs/dbraw/zinc/06/07/19/348060719.db2.gz DWSIBMFUHQAQMK-UHFFFAOYSA-N 1 2 269.732 0.797 50 0 in-vivo CCAALO Cc1cc([C@@H]2CCC[N@@H+]2CC(=O)NC(N)=O)no1 ZINC000027883021 348102434 /nfs/dbraw/zinc/10/24/34/348102434.db2.gz KNEIRUCDLKAYEZ-VIFPVBQESA-N 1 2 252.274 0.315 50 0 CCAALO Cc1cc([C@@H]2CCC[N@H+]2CC(=O)NC(N)=O)no1 ZINC000027883021 348102437 /nfs/dbraw/zinc/10/24/37/348102437.db2.gz KNEIRUCDLKAYEZ-VIFPVBQESA-N 1 2 252.274 0.315 50 0 CCAALO CC[C@](C)(CNC(=O)c1nccnc1N)[NH+]1CCOCC1 ZINC000031926408 348128908 /nfs/dbraw/zinc/12/89/08/348128908.db2.gz BSBLWJYVLPALBD-CQSZACIVSA-N 1 2 293.371 0.290 50 0 CCAALO CC(C)CNC(=O)[C@H](C)[NH+]1CCN(c2ncccn2)CC1 ZINC000025317945 348090261 /nfs/dbraw/zinc/09/02/61/348090261.db2.gz ZARMXUHQUZCOTB-ZDUSSCGKSA-N 1 2 291.399 0.759 50 0 CCAALO COc1cc(N2CCC[C@@H](CNC(C)=O)C2)nc(N)[nH+]1 ZINC000032590328 348135292 /nfs/dbraw/zinc/13/52/92/348135292.db2.gz KLFQNEXBCIWIEM-JTQLQIEISA-N 1 2 279.344 0.420 50 0 CCAALO COc1cc(N2CCC[C@@H](CNC(C)=O)C2)[nH+]c(N)n1 ZINC000032590328 348135297 /nfs/dbraw/zinc/13/52/97/348135297.db2.gz KLFQNEXBCIWIEM-JTQLQIEISA-N 1 2 279.344 0.420 50 0 CCAALO CC[NH+]1CCN(S(=O)(=O)c2c(C)noc2C)CC1 ZINC000035074018 348155195 /nfs/dbraw/zinc/15/51/95/348155195.db2.gz MZDBHQZZFRNXSN-UHFFFAOYSA-N 1 2 273.358 0.618 50 0 CCAALO CCc1ccc(S(=O)(=O)N2CC[NH+](CCO)CC2)cc1 ZINC000035112018 348157050 /nfs/dbraw/zinc/15/70/50/348157050.db2.gz MHOGYIPOPXYAAV-UHFFFAOYSA-N 1 2 298.408 0.548 50 0 CCAALO O=C(CN1CCCC1=O)NCCc1cn2ccccc2[nH+]1 ZINC000042061980 348266310 /nfs/dbraw/zinc/26/63/10/348266310.db2.gz WBPQORUDQQNIIV-UHFFFAOYSA-N 1 2 286.335 0.615 50 0 CCAALO O=C(C[N@@H+]1CCO[C@H]2CCCC[C@@H]21)N1CCNC1=O ZINC000049068269 348439116 /nfs/dbraw/zinc/43/91/16/348439116.db2.gz KVNWWUBBRANBCW-QWRGUYRKSA-N 1 2 267.329 0.182 50 0 CCAALO O=C(C[N@H+]1CCO[C@H]2CCCC[C@@H]21)N1CCNC1=O ZINC000049068269 348439117 /nfs/dbraw/zinc/43/91/17/348439117.db2.gz KVNWWUBBRANBCW-QWRGUYRKSA-N 1 2 267.329 0.182 50 0 CCAALO CC(C)NC(=O)C[NH+]1CCN(c2ccc(Cl)nn2)CC1 ZINC000055243019 348573324 /nfs/dbraw/zinc/57/33/24/348573324.db2.gz IOHHTOWKDPSLPB-UHFFFAOYSA-N 1 2 297.790 0.777 50 0 CCAALO COc1ccc2c(c1)C[N@@H+](CC(=O)N1CCOCC1)CC2 ZINC000060042559 348640849 /nfs/dbraw/zinc/64/08/49/348640849.db2.gz SIBMRJKHNBBYRS-UHFFFAOYSA-N 1 2 290.363 0.912 50 0 CCAALO COc1ccc2c(c1)C[N@H+](CC(=O)N1CCOCC1)CC2 ZINC000060042559 348640850 /nfs/dbraw/zinc/64/08/50/348640850.db2.gz SIBMRJKHNBBYRS-UHFFFAOYSA-N 1 2 290.363 0.912 50 0 CCAALO CC(=O)N[C@H]1CCCN(C(=O)N[C@H](C)Cn2cc[nH+]c2)C1 ZINC000065452712 348717657 /nfs/dbraw/zinc/71/76/57/348717657.db2.gz TZKDWBKLCBLOBB-YPMHNXCESA-N 1 2 293.371 0.582 50 0 CCAALO CCCn1nnnc1CN1CCn2c(C)c(C)[nH+]c2C1 ZINC000065594096 348722849 /nfs/dbraw/zinc/72/28/49/348722849.db2.gz UWPBPGXSNWKCMD-UHFFFAOYSA-N 1 2 275.360 0.912 50 0 CCAALO CCn1ccnc1C[NH+]1CCC2(CC1)C(=O)NCCN2C ZINC000067790252 348785260 /nfs/dbraw/zinc/78/52/60/348785260.db2.gz WNAKDWFHKCLNEG-UHFFFAOYSA-N 1 2 291.399 0.299 50 0 CCAALO CCOCC[N@@H+]1CCN(CCS(C)(=O)=O)C[C@@H]1C ZINC000069737522 348858295 /nfs/dbraw/zinc/85/82/95/348858295.db2.gz ADTYSKBLAHGVCF-LBPRGKRZSA-N 1 2 278.418 0.074 50 0 CCAALO CCOCC[N@H+]1CCN(CCS(C)(=O)=O)C[C@@H]1C ZINC000069737522 348858297 /nfs/dbraw/zinc/85/82/97/348858297.db2.gz ADTYSKBLAHGVCF-LBPRGKRZSA-N 1 2 278.418 0.074 50 0 CCAALO CCOc1nnc(CN2CC[NH+](C[C@H](C)O)CC2)s1 ZINC000069950518 348866899 /nfs/dbraw/zinc/86/68/99/348866899.db2.gz FVKBJOGIRBCRRZ-JTQLQIEISA-N 1 2 286.401 0.435 50 0 CCAALO COCCN1CC[N@@H+]([C@@H](C)C(=O)N2CCCC2)C[C@H]1C ZINC000069976774 348869239 /nfs/dbraw/zinc/86/92/39/348869239.db2.gz GYTGFTDAFIYKHN-KGLIPLIRSA-N 1 2 283.416 0.650 50 0 CCAALO COCCN1CC[N@H+]([C@@H](C)C(=O)N2CCCC2)C[C@H]1C ZINC000069976774 348869242 /nfs/dbraw/zinc/86/92/42/348869242.db2.gz GYTGFTDAFIYKHN-KGLIPLIRSA-N 1 2 283.416 0.650 50 0 CCAALO c1nnc2c(N3CCN(c4cccc[nH+]4)CC3)nccn12 ZINC000072289768 348920142 /nfs/dbraw/zinc/92/01/42/348920142.db2.gz XLWGBANHFFOKKJ-UHFFFAOYSA-N 1 2 281.323 0.846 50 0 CCAALO O=C(c1cc2c(s1)CCOC2)N1CC[NH+](CCO)CC1 ZINC000075604514 349040870 /nfs/dbraw/zinc/04/08/70/349040870.db2.gz IJKOEJJQOXJBOV-UHFFFAOYSA-N 1 2 296.392 0.571 50 0 CCAALO CCc1nc(CN(C)[C@H]2CC[N@@H+]([C@@H]3CCOC3=O)C2)no1 ZINC000076047407 349065697 /nfs/dbraw/zinc/06/56/97/349065697.db2.gz ZWFXJVBQYSFLEF-WDEREUQCSA-N 1 2 294.355 0.454 50 0 CCAALO CCc1nc(CN(C)[C@H]2CC[N@H+]([C@@H]3CCOC3=O)C2)no1 ZINC000076047407 349065702 /nfs/dbraw/zinc/06/57/02/349065702.db2.gz ZWFXJVBQYSFLEF-WDEREUQCSA-N 1 2 294.355 0.454 50 0 CCAALO CCCn1nc2c(cc1=O)C[N@H+]([C@@H]1C[C@H](C)OC1=O)CC2 ZINC000076064574 349067667 /nfs/dbraw/zinc/06/76/67/349067667.db2.gz ASTIHFOOPMZESY-GXFFZTMASA-N 1 2 291.351 0.715 50 0 CCAALO CCCn1nc2c(cc1=O)C[N@@H+]([C@@H]1C[C@H](C)OC1=O)CC2 ZINC000076064574 349067670 /nfs/dbraw/zinc/06/76/70/349067670.db2.gz ASTIHFOOPMZESY-GXFFZTMASA-N 1 2 291.351 0.715 50 0 CCAALO Cc1cc(C[N@H+]2CCc3nn(C)c(=O)cc3C2)on1 ZINC000076064751 349067707 /nfs/dbraw/zinc/06/77/07/349067707.db2.gz HZYBSOJGQDVCEO-UHFFFAOYSA-N 1 2 260.297 0.635 50 0 CCAALO Cc1cc(C[N@@H+]2CCc3nn(C)c(=O)cc3C2)on1 ZINC000076064751 349067711 /nfs/dbraw/zinc/06/77/11/349067711.db2.gz HZYBSOJGQDVCEO-UHFFFAOYSA-N 1 2 260.297 0.635 50 0 CCAALO C[C@@H]1C[N@@H+](CC(=O)N2CCC3(CC2)OCCO3)C[C@H](C)O1 ZINC000079797126 349190385 /nfs/dbraw/zinc/19/03/85/349190385.db2.gz KEZBYQCDVURPKH-BETUJISGSA-N 1 2 298.383 0.461 50 0 CCAALO C[C@@H]1C[N@H+](CC(=O)N2CCC3(CC2)OCCO3)C[C@H](C)O1 ZINC000079797126 349190388 /nfs/dbraw/zinc/19/03/88/349190388.db2.gz KEZBYQCDVURPKH-BETUJISGSA-N 1 2 298.383 0.461 50 0 CCAALO C[C@@H]1C[N@H+](Cc2cnn[nH]2)CC[C@@]1(O)C1CCOCC1 ZINC000091847849 180271153 /nfs/dbraw/zinc/27/11/53/180271153.db2.gz ZMMMFNRBAWPKAO-RISCZKNCSA-N 1 2 280.372 0.804 50 0 CCAALO C[C@@H]1C[N@@H+](Cc2cnn[nH]2)CC[C@@]1(O)C1CCOCC1 ZINC000091847849 180271155 /nfs/dbraw/zinc/27/11/55/180271155.db2.gz ZMMMFNRBAWPKAO-RISCZKNCSA-N 1 2 280.372 0.804 50 0 CCAALO C[C@@H]1C[N@H+](Cc2c[nH]nn2)CC[C@@]1(O)C1CCOCC1 ZINC000091847849 180271156 /nfs/dbraw/zinc/27/11/56/180271156.db2.gz ZMMMFNRBAWPKAO-RISCZKNCSA-N 1 2 280.372 0.804 50 0 CCAALO C[C@@H]1C[N@@H+](Cc2c[nH]nn2)CC[C@@]1(O)C1CCOCC1 ZINC000091847849 180271158 /nfs/dbraw/zinc/27/11/58/180271158.db2.gz ZMMMFNRBAWPKAO-RISCZKNCSA-N 1 2 280.372 0.804 50 0 CCAALO C[C@@H]1C[N@H+](Cc2cn[nH]n2)CC[C@@]1(O)C1CCOCC1 ZINC000091847849 180271159 /nfs/dbraw/zinc/27/11/59/180271159.db2.gz ZMMMFNRBAWPKAO-RISCZKNCSA-N 1 2 280.372 0.804 50 0 CCAALO C[C@@H]1C[N@@H+](Cc2cn[nH]n2)CC[C@@]1(O)C1CCOCC1 ZINC000091847849 180271161 /nfs/dbraw/zinc/27/11/61/180271161.db2.gz ZMMMFNRBAWPKAO-RISCZKNCSA-N 1 2 280.372 0.804 50 0 CCAALO C/C(=C\C(=O)NC[C@@H](O)C[NH+]1CCOCC1)C(C)(C)C ZINC000132343501 350304568 /nfs/dbraw/zinc/30/45/68/350304568.db2.gz 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/nfs/dbraw/zinc/14/31/25/186143125.db2.gz WGAHDBPDVLGAJS-VXGBXAGGSA-N 1 2 290.429 0.800 50 0 CCAALO CC[N@H+]1CCCC[C@@H]1C(=O)N[C@H](C)CS(=O)(=O)CC ZINC000106852989 186143127 /nfs/dbraw/zinc/14/31/27/186143127.db2.gz WGAHDBPDVLGAJS-VXGBXAGGSA-N 1 2 290.429 0.800 50 0 CCAALO CC[C@@H]1CCCCN1C(=O)CN1CC[NH2+]CC1=O ZINC000163361929 350764728 /nfs/dbraw/zinc/76/47/28/350764728.db2.gz OAVYNJHHQUOVEH-LLVKDONJSA-N 1 2 253.346 0.209 50 0 CCAALO CCc1cc(C(=O)N2CC[N@H+](CCO)[C@H](C)C2)n[nH]1 ZINC000170085794 350841996 /nfs/dbraw/zinc/84/19/96/350841996.db2.gz RVLWPPJOWGFDCY-SNVBAGLBSA-N 1 2 266.345 0.111 50 0 CCAALO CCc1cc(C(=O)N2CC[N@@H+](CCO)[C@H](C)C2)n[nH]1 ZINC000170085794 350841999 /nfs/dbraw/zinc/84/19/99/350841999.db2.gz RVLWPPJOWGFDCY-SNVBAGLBSA-N 1 2 266.345 0.111 50 0 CCAALO CC(C)CN1CC(=O)N(CCC[NH+]2CCOCC2)C1=O ZINC000170592387 350846884 /nfs/dbraw/zinc/84/68/84/350846884.db2.gz PVGJBYLGGDILBK-UHFFFAOYSA-N 1 2 283.372 0.629 50 0 CCAALO Cn1cc(N2CCN(c3[nH+]cnc4c3cnn4C)CC2)cn1 ZINC000173920214 351062628 /nfs/dbraw/zinc/06/26/28/351062628.db2.gz WLDRGULLXVARRX-UHFFFAOYSA-N 1 2 298.354 0.423 50 0 CCAALO COCC[C@@H]1C[N@H+](Cc2cccnc2N)CCO1 ZINC000216490362 351942041 /nfs/dbraw/zinc/94/20/41/351942041.db2.gz DLVRWJNTFFCKLB-GFCCVEGCSA-N 1 2 251.330 0.901 50 0 CCAALO COCC[C@@H]1C[N@@H+](Cc2cccnc2N)CCO1 ZINC000216490362 351942043 /nfs/dbraw/zinc/94/20/43/351942043.db2.gz DLVRWJNTFFCKLB-GFCCVEGCSA-N 1 2 251.330 0.901 50 0 CCAALO Cc1nnc(CNC(=O)[C@H]2CCc3[nH+]c(C)[nH]c3C2)o1 ZINC000225519347 352007810 /nfs/dbraw/zinc/00/78/10/352007810.db2.gz LEIKGMJTKCKFJU-VIFPVBQESA-N 1 2 275.312 0.831 50 0 CCAALO Cc1nnc(CNC(=O)[C@H]2CCc3[nH]c(C)[nH+]c3C2)o1 ZINC000225519347 352007814 /nfs/dbraw/zinc/00/78/14/352007814.db2.gz LEIKGMJTKCKFJU-VIFPVBQESA-N 1 2 275.312 0.831 50 0 CCAALO CCC[C@H](NC(=O)CNC(C)=O)c1[nH+]ccn1C ZINC000222483647 351982620 /nfs/dbraw/zinc/98/26/20/351982620.db2.gz UVGSWBCDIIUXEO-JTQLQIEISA-N 1 2 252.318 0.514 50 0 CCAALO CCO[C@H]1C[N@H+](CCS(=O)(=O)c2ccccc2)C[C@@H]1O ZINC000223550770 351987609 /nfs/dbraw/zinc/98/76/09/351987609.db2.gz CFVLPQFSHIWETF-KBPBESRZSA-N 1 2 299.392 0.542 50 0 CCAALO CCO[C@H]1C[N@@H+](CCS(=O)(=O)c2ccccc2)C[C@@H]1O ZINC000223550770 351987610 /nfs/dbraw/zinc/98/76/10/351987610.db2.gz CFVLPQFSHIWETF-KBPBESRZSA-N 1 2 299.392 0.542 50 0 CCAALO Cn1nc(C(=O)Nc2c[nH+]c3n2CCCC3)ccc1=O ZINC000071278630 282801951 /nfs/dbraw/zinc/80/19/51/282801951.db2.gz VFDWIDZKKPBRPD-UHFFFAOYSA-N 1 2 273.296 0.565 50 0 CCAALO COCCN1C[C@@H](C(=O)Nc2ccc(N)[nH+]c2)CC1=O ZINC000237115501 352244627 /nfs/dbraw/zinc/24/46/27/352244627.db2.gz LTUSVTCEDWPQOT-VIFPVBQESA-N 1 2 278.312 0.097 50 0 CCAALO CC(=O)NCC(=O)N1CCC(Oc2cc[nH+]cc2)CC1 ZINC000239578974 352303832 /nfs/dbraw/zinc/30/38/32/352303832.db2.gz DCULXVHKYYBYBB-UHFFFAOYSA-N 1 2 277.324 0.588 50 0 CCAALO CCNC(=O)CC[N@H+](C)Cc1nncn1C(C)C ZINC000244678776 352310465 /nfs/dbraw/zinc/31/04/65/352310465.db2.gz IJWCLPYGGOYZJU-UHFFFAOYSA-N 1 2 253.350 0.817 50 0 CCAALO CCNC(=O)CC[N@@H+](C)Cc1nncn1C(C)C ZINC000244678776 352310469 /nfs/dbraw/zinc/31/04/69/352310469.db2.gz IJWCLPYGGOYZJU-UHFFFAOYSA-N 1 2 253.350 0.817 50 0 CCAALO Cn1cc[nH+]c1CCNC(=O)[C@H]1CC[C@@H](O)CC1 ZINC000244742013 352311929 /nfs/dbraw/zinc/31/19/29/352311929.db2.gz OAORLRRSCQZWDZ-PHIMTYICSA-N 1 2 251.330 0.630 50 0 CCAALO C[C@@H](C[N@H+](C)CC(=O)Nc1ccn(C)n1)N1CCOCC1 ZINC000244842353 352314301 /nfs/dbraw/zinc/31/43/01/352314301.db2.gz UPCRGURFRKCZJK-LBPRGKRZSA-N 1 2 295.387 0.011 50 0 CCAALO C[C@@H](C[N@@H+](C)CC(=O)Nc1ccn(C)n1)N1CCOCC1 ZINC000244842353 352314304 /nfs/dbraw/zinc/31/43/04/352314304.db2.gz UPCRGURFRKCZJK-LBPRGKRZSA-N 1 2 295.387 0.011 50 0 CCAALO C[C@@H](CN(C)CC(=O)Nc1ccn(C)n1)[NH+]1CCOCC1 ZINC000244842353 352314307 /nfs/dbraw/zinc/31/43/07/352314307.db2.gz UPCRGURFRKCZJK-LBPRGKRZSA-N 1 2 295.387 0.011 50 0 CCAALO Cc1nc(CN2CCC[N@@H+]([C@H]3CCOC3=O)CC2)no1 ZINC000247238740 352406101 /nfs/dbraw/zinc/40/61/01/352406101.db2.gz SBIVMCXSRHUBAO-NSHDSACASA-N 1 2 280.328 0.201 50 0 CCAALO Cc1nc(CN2CCC[N@H+]([C@H]3CCOC3=O)CC2)no1 ZINC000247238740 352406105 /nfs/dbraw/zinc/40/61/05/352406105.db2.gz SBIVMCXSRHUBAO-NSHDSACASA-N 1 2 280.328 0.201 50 0 CCAALO O=C(COC[C@H]1CCCCO1)NCCc1c[nH+]c[nH]1 ZINC000252480250 352515420 /nfs/dbraw/zinc/51/54/20/352515420.db2.gz BZAYVPQAABVARN-GFCCVEGCSA-N 1 2 267.329 0.654 50 0 CCAALO O=C(COC[C@H]1CCCCO1)NCCc1c[nH]c[nH+]1 ZINC000252480250 352515424 /nfs/dbraw/zinc/51/54/24/352515424.db2.gz BZAYVPQAABVARN-GFCCVEGCSA-N 1 2 267.329 0.654 50 0 CCAALO Nc1[nH+]cccc1CNC(=O)CCCN1CCCC1=O ZINC000252490397 352516562 /nfs/dbraw/zinc/51/65/62/352516562.db2.gz KSOVGIKFVRTYAJ-UHFFFAOYSA-N 1 2 276.340 0.683 50 0 CCAALO CN(C[C@@H](O)C[NH+]1CCOCC1)c1ccc(F)cn1 ZINC000252507613 352518232 /nfs/dbraw/zinc/51/82/32/352518232.db2.gz WPOYDMDQNWXQQI-GFCCVEGCSA-N 1 2 269.320 0.350 50 0 CCAALO C[C@H](C(=O)NC(C)(C)C)[NH+]1CCN(c2nc[nH]n2)CC1 ZINC000299782545 354051167 /nfs/dbraw/zinc/05/11/67/354051167.db2.gz JHQOHCFRMKIXQB-SNVBAGLBSA-N 1 2 280.376 0.230 50 0 CCAALO COCCn1c[nH+]cc1CNC(=O)CCn1cc(C)cn1 ZINC000584885933 359225188 /nfs/dbraw/zinc/22/51/88/359225188.db2.gz HCJQZRZGKZRRHY-UHFFFAOYSA-N 1 2 291.355 0.741 50 0 CCAALO CC(C)CCC(=O)N1C[C@H](O)[C@@H]([NH+]2CCOCC2)C1 ZINC000584890788 359230708 /nfs/dbraw/zinc/23/07/08/359230708.db2.gz YQSNCHSMXNLCEN-STQMWFEESA-N 1 2 270.373 0.327 50 0 CCAALO C[C@@H]1C[N@H+](CCn2c(=O)onc2-c2ccccn2)CCO1 ZINC000331969952 204346193 /nfs/dbraw/zinc/34/61/93/204346193.db2.gz UJYKAZMGRFQPNX-LLVKDONJSA-N 1 2 290.323 0.619 50 0 CCAALO C[C@@H]1C[N@@H+](CCn2c(=O)onc2-c2ccccn2)CCO1 ZINC000331969952 204346196 /nfs/dbraw/zinc/34/61/96/204346196.db2.gz UJYKAZMGRFQPNX-LLVKDONJSA-N 1 2 290.323 0.619 50 0 CCAALO CC1=C(C(N)=O)[C@H](c2ccc3c(c2)OCO3)N2NC=NC2=[NH+]1 ZINC000000071421 388752225 /nfs/dbraw/zinc/75/22/25/388752225.db2.gz NOVZDLXDTXOCMH-LBPRGKRZSA-N 1 2 299.290 0.434 50 0 CCAALO NC(=O)C[N@@H+]1CCCN(Cc2ccc(F)cc2)CC1 ZINC000022849754 388798164 /nfs/dbraw/zinc/79/81/64/388798164.db2.gz HGUWJNSCUIKHLW-UHFFFAOYSA-N 1 2 265.332 0.819 50 0 CCAALO NC(=O)C[N@H+]1CCCN(Cc2ccc(F)cc2)CC1 ZINC000022849754 388798168 /nfs/dbraw/zinc/79/81/68/388798168.db2.gz HGUWJNSCUIKHLW-UHFFFAOYSA-N 1 2 265.332 0.819 50 0 CCAALO C[C@H](C(=O)c1cccs1)N1CC[NH+](CCO)CC1 ZINC000022995827 388799695 /nfs/dbraw/zinc/79/96/95/388799695.db2.gz YPSBFOKLXSIILA-LLVKDONJSA-N 1 2 268.382 0.929 50 0 CCAALO CCCn1nnnc1C[NH+]1CCC(C(=O)NC)CC1 ZINC000012334188 388780643 /nfs/dbraw/zinc/78/06/43/388780643.db2.gz XLMDLMYVWJGCIO-UHFFFAOYSA-N 1 2 266.349 0.041 50 0 CCAALO CN(CC(=O)N1CCCC1)c1[nH+]cnc2c1cnn2C ZINC000012486694 388784288 /nfs/dbraw/zinc/78/42/88/388784288.db2.gz XVLCWMPIWWAMCN-UHFFFAOYSA-N 1 2 274.328 0.422 50 0 CCAALO O=C(CNC(=O)Cn1cc[nH+]c1)Nc1ccc(F)c(F)c1 ZINC000012534935 388786364 /nfs/dbraw/zinc/78/63/64/388786364.db2.gz ADNAKWVVEOGFPQ-UHFFFAOYSA-N 1 2 294.261 0.916 50 0 CCAALO Cc1noc(C)c1C[N@@H+]1CCC[C@H](NS(C)(=O)=O)C1 ZINC000032916288 388832923 /nfs/dbraw/zinc/83/29/23/388832923.db2.gz ZZDMMYAQNKVIDV-NSHDSACASA-N 1 2 287.385 0.805 50 0 CCAALO Cc1noc(C)c1C[N@H+]1CCC[C@H](NS(C)(=O)=O)C1 ZINC000032916288 388832926 /nfs/dbraw/zinc/83/29/26/388832926.db2.gz ZZDMMYAQNKVIDV-NSHDSACASA-N 1 2 287.385 0.805 50 0 CCAALO C[NH+]1CCN(S(=O)(=O)c2cccc3nonc32)CC1 ZINC000036067103 388838371 /nfs/dbraw/zinc/83/83/71/388838371.db2.gz HCZYUFRYZLFGPV-UHFFFAOYSA-N 1 2 282.325 0.159 50 0 CCAALO COc1ccsc1C(=O)N1CC[NH+](CCO)CC1 ZINC000075605897 388983728 /nfs/dbraw/zinc/98/37/28/388983728.db2.gz DQWGRIIVIXMTPP-UHFFFAOYSA-N 1 2 270.354 0.507 50 0 CCAALO C[N@@H+]1CCO[C@H](CNS(=O)(=O)/C=C\c2ccccc2)C1 ZINC000096314615 389058789 /nfs/dbraw/zinc/05/87/89/389058789.db2.gz NZRUMRMULLPFBR-JKEYDSJLSA-N 1 2 296.392 0.907 50 0 CCAALO C[N@H+]1CCO[C@H](CNS(=O)(=O)/C=C\c2ccccc2)C1 ZINC000096314615 389058791 /nfs/dbraw/zinc/05/87/91/389058791.db2.gz NZRUMRMULLPFBR-JKEYDSJLSA-N 1 2 296.392 0.907 50 0 CCAALO C[C@H](O)C[N@H+](CCS(C)(=O)=O)Cc1ccccc1 ZINC000096421168 389060141 /nfs/dbraw/zinc/06/01/41/389060141.db2.gz IGLZTHNCLUUGDD-LBPRGKRZSA-N 1 2 271.382 0.914 50 0 CCAALO C[C@H](O)C[N@@H+](CCS(C)(=O)=O)Cc1ccccc1 ZINC000096421168 389060145 /nfs/dbraw/zinc/06/01/45/389060145.db2.gz IGLZTHNCLUUGDD-LBPRGKRZSA-N 1 2 271.382 0.914 50 0 CCAALO Cc1cnc(C(=O)N[C@H]2CCc3[nH+]ccn3C2)cn1 ZINC000097197857 389067353 /nfs/dbraw/zinc/06/73/53/389067353.db2.gz KKIZCTALCWVKDG-JTQLQIEISA-N 1 2 257.297 0.726 50 0 CCAALO CC(C)CSCC[NH+]1CCN(S(C)(=O)=O)CC1 ZINC000095442914 389042923 /nfs/dbraw/zinc/04/29/23/389042923.db2.gz LQNLFWWXVKTHSG-UHFFFAOYSA-N 1 2 280.459 0.953 50 0 CCAALO CCO[C@H]1CN(C(=O)c2ccc3[nH+]c(C)cn3c2)C[C@@H]1O ZINC000223320650 389143726 /nfs/dbraw/zinc/14/37/26/389143726.db2.gz ZCYAEQPHNCKXCN-STQMWFEESA-N 1 2 289.335 0.865 50 0 CCAALO C[C@@H]1CN(CC[N@H+](C)Cc2ccnn2C)C[C@H](C)O1 ZINC000195317566 389123652 /nfs/dbraw/zinc/12/36/52/389123652.db2.gz DZQKOPASULEZTC-BETUJISGSA-N 1 2 266.389 0.961 50 0 CCAALO C[C@@H]1CN(CC[N@@H+](C)Cc2ccnn2C)C[C@H](C)O1 ZINC000195317566 389123655 /nfs/dbraw/zinc/12/36/55/389123655.db2.gz DZQKOPASULEZTC-BETUJISGSA-N 1 2 266.389 0.961 50 0 CCAALO O=C(COC[C@H]1CCCCO1)NCCn1cc[nH+]c1 ZINC000215245917 389132574 /nfs/dbraw/zinc/13/25/74/389132574.db2.gz WRACNPTYWVISNI-GFCCVEGCSA-N 1 2 267.329 0.585 50 0 CCAALO COC(=O)[C@@H]1C[C@H](O)C[N@@H+]1CCc1csc(C)n1 ZINC000125395007 389165090 /nfs/dbraw/zinc/16/50/90/389165090.db2.gz CRAXNGJSWKKUNJ-QWRGUYRKSA-N 1 2 270.354 0.602 50 0 CCAALO COC(=O)[C@@H]1C[C@H](O)C[N@H+]1CCc1csc(C)n1 ZINC000125395007 389165091 /nfs/dbraw/zinc/16/50/91/389165091.db2.gz CRAXNGJSWKKUNJ-QWRGUYRKSA-N 1 2 270.354 0.602 50 0 CCAALO CC(C)(C)n1cc(C[N@@H+]2CC[C@@]3(CNC(=O)C3)C2)nn1 ZINC000373854988 389522196 /nfs/dbraw/zinc/52/21/96/389522196.db2.gz LYNONEDNWXRBQI-CQSZACIVSA-N 1 2 277.372 0.745 50 0 CCAALO CC(C)(C)n1cc(C[N@H+]2CC[C@@]3(CNC(=O)C3)C2)nn1 ZINC000373854988 389522201 /nfs/dbraw/zinc/52/22/01/389522201.db2.gz LYNONEDNWXRBQI-CQSZACIVSA-N 1 2 277.372 0.745 50 0 CCAALO CCCC[C@@H]1C(=O)N(C)CCN1C(=O)NCc1[nH]cc[nH+]1 ZINC000426477265 389668600 /nfs/dbraw/zinc/66/86/00/389668600.db2.gz SNKWSFIYMJFNGJ-LLVKDONJSA-N 1 2 293.371 0.952 50 0 CCAALO COCCCn1cnnc1CNC(=O)[C@H](C)n1cc[nH+]c1 ZINC000426550117 389672799 /nfs/dbraw/zinc/67/27/99/389672799.db2.gz YIBOKAAOLGOYMZ-NSHDSACASA-N 1 2 292.343 0.389 50 0 CCAALO COc1cc(NC(=O)C[C@H]2[NH2+]CCNC2=O)cc(OC)c1 ZINC000004814145 170021917 /nfs/dbraw/zinc/02/19/17/170021917.db2.gz YKAOBKHQHMTUNS-GFCCVEGCSA-N 1 2 293.323 0.120 50 0 CCAALO Cc1cccc2nc(C[NH+]3CCOCC3)cc(=O)n12 ZINC000007445668 170285273 /nfs/dbraw/zinc/28/52/73/170285273.db2.gz XHMYEPGADUNZMD-UHFFFAOYSA-N 1 2 259.309 0.835 50 0 CCAALO Cc1nc(CNC(=O)NC[C@H](C)[NH+]2CCOCC2)cs1 ZINC000045343593 411638224 /nfs/dbraw/zinc/63/82/24/411638224.db2.gz PPCRAQBWOANJJP-JTQLQIEISA-N 1 2 298.412 0.971 50 0 CCAALO COCCOCC(=O)NCc1cc[nH+]c(N(C)C)c1 ZINC000047583463 411648561 /nfs/dbraw/zinc/64/85/61/411648561.db2.gz GZNDDOHJQMXJEZ-UHFFFAOYSA-N 1 2 267.329 0.427 50 0 CCAALO CC1=C(C)C(=O)N(CCC[NH+]2CCOCC2)C1=O ZINC000020169337 171040722 /nfs/dbraw/zinc/04/07/22/171040722.db2.gz IJMPJPLRMXPHEA-UHFFFAOYSA-N 1 2 252.314 0.414 50 0 CCAALO COCC[NH+]1CCN(C(=O)c2ccccc2N)CC1 ZINC000020284209 171133541 /nfs/dbraw/zinc/13/35/41/171133541.db2.gz AHMABDPUFCPQRD-UHFFFAOYSA-N 1 2 263.341 0.673 50 0 CCAALO C[NH+]1CCN(C(=O)c2ccc(-n3cccn3)nc2)CC1 ZINC000020365803 171164592 /nfs/dbraw/zinc/16/45/92/171164592.db2.gz COHARPYUDZYUID-UHFFFAOYSA-N 1 2 271.324 0.655 50 0 CCAALO C[C@@H]1NC(=O)N(c2ccc(C[NH+]3CCOCC3)cc2)C1=O ZINC000020566456 171254713 /nfs/dbraw/zinc/25/47/13/171254713.db2.gz BVFZUJHBTDPLLK-NSHDSACASA-N 1 2 289.335 0.964 50 0 CCAALO COC(=O)[C@H]1C[NH2+]CCN1C(=O)OCc1ccccc1 ZINC000022015351 171349689 /nfs/dbraw/zinc/34/96/89/171349689.db2.gz HOLPEQRNMJTIIX-GFCCVEGCSA-N 1 2 278.308 0.770 50 0 CCAALO C[C@H](OCc1ccccc1)C(=O)N1CC[NH+](CCO)CC1 ZINC000035233890 172073560 /nfs/dbraw/zinc/07/35/60/172073560.db2.gz XUJICKQSPSCSNM-AWEZNQCLSA-N 1 2 292.379 0.728 50 0 CCAALO Cc1cc(NC(=O)NCC[N@@H+]2C[C@@H](C)O[C@@H](C)C2)n(C)n1 ZINC000043434059 175044367 /nfs/dbraw/zinc/04/43/67/175044367.db2.gz XXOAFAKMTVYDRJ-TXEJJXNPSA-N 1 2 295.387 0.959 50 0 CCAALO Cc1cc(NC(=O)NCC[N@H+]2C[C@@H](C)O[C@@H](C)C2)n(C)n1 ZINC000043434059 175044368 /nfs/dbraw/zinc/04/43/68/175044368.db2.gz XXOAFAKMTVYDRJ-TXEJJXNPSA-N 1 2 295.387 0.959 50 0 CCAALO CCn1cc(NC(=O)NC[C@@H](C)[NH+]2CCOCC2)cn1 ZINC000043645010 175084937 /nfs/dbraw/zinc/08/49/37/175084937.db2.gz ZJSCILBIHYEIKS-LLVKDONJSA-N 1 2 281.360 0.745 50 0 CCAALO NC(=O)[C@H]1CCCC[N@@H+]1CC(=O)NCCc1cccs1 ZINC000044871354 175268691 /nfs/dbraw/zinc/26/86/91/175268691.db2.gz XKOIYVJQSNFFOU-GFCCVEGCSA-N 1 2 295.408 0.747 50 0 CCAALO NC(=O)[C@H]1CCCC[N@H+]1CC(=O)NCCc1cccs1 ZINC000044871354 175268692 /nfs/dbraw/zinc/26/86/92/175268692.db2.gz XKOIYVJQSNFFOU-GFCCVEGCSA-N 1 2 295.408 0.747 50 0 CCAALO CCOCCN1CC[NH+]([C@H](C)C(=O)N(C)C)CC1 ZINC000069658477 175845796 /nfs/dbraw/zinc/84/57/96/175845796.db2.gz ADONMJUVTFAUSK-GFCCVEGCSA-N 1 2 257.378 0.117 50 0 CCAALO CC[N@@H+]1CCCC[C@@H]1C(=O)N[C@@H](C)CS(=O)(=O)CC ZINC000071904567 176295357 /nfs/dbraw/zinc/29/53/57/176295357.db2.gz WGAHDBPDVLGAJS-NWDGAFQWSA-N 1 2 290.429 0.800 50 0 CCAALO CC[N@H+]1CCCC[C@@H]1C(=O)N[C@@H](C)CS(=O)(=O)CC ZINC000071904567 176295358 /nfs/dbraw/zinc/29/53/58/176295358.db2.gz WGAHDBPDVLGAJS-NWDGAFQWSA-N 1 2 290.429 0.800 50 0 CCAALO C[C@H](C[N@@H+]1CCc2ccccc2C1)NC(=O)c1cnn[nH]1 ZINC000072122451 176319984 /nfs/dbraw/zinc/31/99/84/176319984.db2.gz QQSVDWBFPQXCSM-LLVKDONJSA-N 1 2 285.351 0.981 50 0 CCAALO C[C@H](C[N@H+]1CCc2ccccc2C1)NC(=O)c1cnn[nH]1 ZINC000072122451 176319985 /nfs/dbraw/zinc/31/99/85/176319985.db2.gz QQSVDWBFPQXCSM-LLVKDONJSA-N 1 2 285.351 0.981 50 0 CCAALO CCOC(=O)c1nnc2nc(CC)nn2c1/C=C/[NH+](C)C ZINC000072406613 176397812 /nfs/dbraw/zinc/39/78/12/176397812.db2.gz MXWJCEZYHBWRRF-BQYQJAHWSA-N 1 2 290.327 0.791 50 0 CCAALO Cc1ccccc1CNC(=O)C[N@@H+]1CCOC[C@H](O)C1 ZINC000077303923 177250744 /nfs/dbraw/zinc/25/07/44/177250744.db2.gz KNPPPYDOQYFWDN-CQSZACIVSA-N 1 2 278.352 0.304 50 0 CCAALO Cc1ccccc1CNC(=O)C[N@H+]1CCOC[C@H](O)C1 ZINC000077303923 177250745 /nfs/dbraw/zinc/25/07/45/177250745.db2.gz KNPPPYDOQYFWDN-CQSZACIVSA-N 1 2 278.352 0.304 50 0 CCAALO CCCn1nnnc1C[NH2+][C@](C)(CC(C)C)C(N)=O ZINC000077317403 177251833 /nfs/dbraw/zinc/25/18/33/177251833.db2.gz ZKEUWLFEKCJJTP-GFCCVEGCSA-N 1 2 268.365 0.463 50 0 CCAALO Nc1cc(C(=O)N2CCC[C@@H](c3[nH]cc[nH+]3)C2)[nH]n1 ZINC000077340647 177254457 /nfs/dbraw/zinc/25/44/57/177254457.db2.gz PNCOKVGLQRVPEH-MRVPVSSYSA-N 1 2 260.301 0.735 50 0 CCAALO CCNC(=O)C[NH+]1CCN(c2ncnc3c2CCC3)CC1 ZINC000077406054 177263909 /nfs/dbraw/zinc/26/39/09/177263909.db2.gz KXHXVNDRQIZOQV-UHFFFAOYSA-N 1 2 289.383 0.223 50 0 CCAALO CC1CC[NH+](Cc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)CC1 ZINC000000527003 276199140 /nfs/dbraw/zinc/19/91/40/276199140.db2.gz BTKOXLOMOVGGLU-UHFFFAOYSA-N 1 2 291.355 0.192 50 0 CCAALO NC(=O)NC(=O)C[N@@H+]1CCC[C@@H]1C(=O)Nc1ccccc1 ZINC000026929766 295073918 /nfs/dbraw/zinc/07/39/18/295073918.db2.gz GKKIKUVWKDYXPH-LLVKDONJSA-N 1 2 290.323 0.284 50 0 CCAALO NC(=O)NC(=O)C[N@H+]1CCC[C@@H]1C(=O)Nc1ccccc1 ZINC000026929766 295073920 /nfs/dbraw/zinc/07/39/20/295073920.db2.gz GKKIKUVWKDYXPH-LLVKDONJSA-N 1 2 290.323 0.284 50 0 CCAALO Cn1cc[nH+]c1CN1CCC[C@@H]1c1nc(=N)n(C)[nH]1 ZINC000328894803 302988064 /nfs/dbraw/zinc/98/80/64/302988064.db2.gz VXCVDBXLBMSKNN-SECBINFHSA-N 1 2 261.333 0.298 50 0 CCAALO CO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)CCc1n[nH]c(C)c1C ZINC000534591602 328318413 /nfs/dbraw/zinc/31/84/13/328318413.db2.gz GHSSYULSECQOTG-STQMWFEESA-N 1 2 280.372 0.404 50 0 CCAALO CO[C@H]1C[N@@H+](C)C[C@@H]1NC(=O)CCc1n[nH]c(C)c1C ZINC000534591602 328318414 /nfs/dbraw/zinc/31/84/14/328318414.db2.gz GHSSYULSECQOTG-STQMWFEESA-N 1 2 280.372 0.404 50 0 CCAALO CO[C@H]1COC[C@@H]1NC(=O)C[NH+]1Cc2ccccc2C1 ZINC000534653040 328338309 /nfs/dbraw/zinc/33/83/09/328338309.db2.gz OYAQSKPVRMDQJO-KBPBESRZSA-N 1 2 276.336 0.532 50 0 CCAALO C[C@H](Cn1cccn1)NC(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000044955084 524774079 /nfs/dbraw/zinc/77/40/79/524774079.db2.gz JWGYOMDLSFKROP-QWHCGFSZSA-N 1 2 295.387 0.292 50 0 CCAALO CNC(=O)[C@@H]1CCN(C(=O)C[N@H+](C)Cc2ccccn2)C1 ZINC000670456419 545236298 /nfs/dbraw/zinc/23/62/98/545236298.db2.gz PMDPSMQTIYGECL-GFCCVEGCSA-N 1 2 290.367 0.108 50 0 CCAALO CNC(=O)[C@@H]1CCN(C(=O)C[N@@H+](C)Cc2ccccn2)C1 ZINC000670456419 545236299 /nfs/dbraw/zinc/23/62/99/545236299.db2.gz PMDPSMQTIYGECL-GFCCVEGCSA-N 1 2 290.367 0.108 50 0 CCAALO CC[C@H](NC(=O)CCn1cnnn1)c1[nH]cc(C)[nH+]1 ZINC000670461319 545236822 /nfs/dbraw/zinc/23/68/22/545236822.db2.gz QEFWPOCGCSEQJR-VIFPVBQESA-N 1 2 263.305 0.362 50 0 CCAALO CC(C)(C)[C@H](Cn1cc[nH+]c1)NC(=O)CNC(N)=O ZINC000798321037 614033263 /nfs/dbraw/zinc/03/32/63/614033263.db2.gz KHAREONSKFKWRH-VIFPVBQESA-N 1 2 267.333 0.082 50 0 CCAALO CCCN1C[C@H]([NH2+]Cc2ncnn2CC)CC1=O ZINC000952981427 614813057 /nfs/dbraw/zinc/81/30/57/614813057.db2.gz SZSGPDRYGNEYFK-SNVBAGLBSA-N 1 2 251.334 0.399 50 0 CCAALO C[N@@H+]1CCO[C@@H](CNC(=O)Cc2[nH]nc3c2CCCC3)C1 ZINC000188355314 631226174 /nfs/dbraw/zinc/22/61/74/631226174.db2.gz WFYHEZTWGUSJDL-NSHDSACASA-N 1 2 292.383 0.278 50 0 CCAALO C[N@H+]1CCO[C@@H](CNC(=O)Cc2[nH]nc3c2CCCC3)C1 ZINC000188355314 631226184 /nfs/dbraw/zinc/22/61/84/631226184.db2.gz WFYHEZTWGUSJDL-NSHDSACASA-N 1 2 292.383 0.278 50 0 CCAALO C[N@@H+]1CCO[C@@H](CNC(=O)Cc2n[nH]c3c2CCCC3)C1 ZINC000188355314 631226191 /nfs/dbraw/zinc/22/61/91/631226191.db2.gz WFYHEZTWGUSJDL-NSHDSACASA-N 1 2 292.383 0.278 50 0 CCAALO C[N@H+]1CCO[C@@H](CNC(=O)Cc2n[nH]c3c2CCCC3)C1 ZINC000188355314 631226198 /nfs/dbraw/zinc/22/61/98/631226198.db2.gz WFYHEZTWGUSJDL-NSHDSACASA-N 1 2 292.383 0.278 50 0 CCAALO C[C@@H](C[NH+]1CCOCC1)Nc1nnc2ccccn21 ZINC000821903041 821470587 /nfs/dbraw/zinc/47/05/87/821470587.db2.gz UUWSBSPXFHQBJP-NSHDSACASA-N 1 2 261.329 0.862 50 0 CCAALO Cc1ccc(O)c(C[N@@H+]2C[C@H](O)[C@@H](N3CCCC3)C2)n1 ZINC000825166300 821648668 /nfs/dbraw/zinc/64/86/68/821648668.db2.gz URLYMSWJQKOMRP-ZFWWWQNUSA-N 1 2 277.368 0.737 50 0 CCAALO Cc1ccc(O)c(C[N@H+]2C[C@H](O)[C@@H](N3CCCC3)C2)n1 ZINC000825166300 821648669 /nfs/dbraw/zinc/64/86/69/821648669.db2.gz URLYMSWJQKOMRP-ZFWWWQNUSA-N 1 2 277.368 0.737 50 0 CCAALO Nc1nc(NCCO)cc(NCC[C@H]2CCCOC2)[nH+]1 ZINC000828767791 821824312 /nfs/dbraw/zinc/82/43/12/821824312.db2.gz NWQXVMCGXPEOHE-SNVBAGLBSA-N 1 2 281.360 0.692 50 0 CCAALO Nc1nc(NCC[C@H]2CCCOC2)cc(NCCO)[nH+]1 ZINC000828767791 821824321 /nfs/dbraw/zinc/82/43/21/821824321.db2.gz NWQXVMCGXPEOHE-SNVBAGLBSA-N 1 2 281.360 0.692 50 0 CCAALO CCCCCOCC(=O)N1CC[N@H+](C)C[C@@H]1CO ZINC000585127623 839615258 /nfs/dbraw/zinc/61/52/58/839615258.db2.gz FNCAWLWSFSGEMN-GFCCVEGCSA-N 1 2 258.362 0.328 50 0 CCAALO CCCCCOCC(=O)N1CC[N@@H+](C)C[C@@H]1CO ZINC000585127623 839615261 /nfs/dbraw/zinc/61/52/61/839615261.db2.gz FNCAWLWSFSGEMN-GFCCVEGCSA-N 1 2 258.362 0.328 50 0 CCAALO C[C@@H](C(N)=O)N1CC[NH+](CCC(=O)c2ccccc2)CC1 ZINC000096495565 230383915 /nfs/dbraw/zinc/38/39/15/230383915.db2.gz IHAUCPYBTATQPQ-ZDUSSCGKSA-N 1 2 289.379 0.751 50 0 CCAALO CSCC[C@H](NC(C)=O)C(=O)N1CCc2[nH]c[nH+]c2C1 ZINC000095361824 349602674 /nfs/dbraw/zinc/60/26/74/349602674.db2.gz HPGUFINKCZFASX-NSHDSACASA-N 1 2 296.396 0.552 50 0 CCAALO CSCC[C@H](NC(C)=O)C(=O)N1CCc2[nH+]c[nH]c2C1 ZINC000095361824 349602676 /nfs/dbraw/zinc/60/26/76/349602676.db2.gz HPGUFINKCZFASX-NSHDSACASA-N 1 2 296.396 0.552 50 0 CCAALO CNC(=O)[C@H]1CN(Cc2c[nH+]c3ccc(C)cn23)CCO1 ZINC000097081611 349626127 /nfs/dbraw/zinc/62/61/27/349626127.db2.gz BMCINXCIONWUOW-CYBMUJFWSA-N 1 2 288.351 0.590 50 0 CCAALO O=C(Cn1nnc2ccccc21)N[C@H]1CCc2[nH+]ccn2C1 ZINC000097197431 349632747 /nfs/dbraw/zinc/63/27/47/349632747.db2.gz LWPJAOHZTHQCDO-NSHDSACASA-N 1 2 296.334 0.759 50 0 CCAALO CN1C[C@H](C(=O)NCCc2c[nH+]c[nH]2)Oc2ccccc21 ZINC000097784999 349647689 /nfs/dbraw/zinc/64/76/89/349647689.db2.gz LSBPTPMWCNYMNS-CQSZACIVSA-N 1 2 286.335 0.966 50 0 CCAALO CN1C[C@H](C(=O)NCCc2c[nH]c[nH+]2)Oc2ccccc21 ZINC000097784999 349647695 /nfs/dbraw/zinc/64/76/95/349647695.db2.gz LSBPTPMWCNYMNS-CQSZACIVSA-N 1 2 286.335 0.966 50 0 CCAALO C[C@@]1(O)CC[N@H+](Cc2nc3ccccc3[nH]2)C[C@@H]1O ZINC000097532144 349643513 /nfs/dbraw/zinc/64/35/13/349643513.db2.gz KEVHHEJUAYVTFP-GXTWGEPZSA-N 1 2 261.325 0.881 50 0 CCAALO C[C@@]1(O)CC[N@@H+](Cc2nc3ccccc3[nH]2)C[C@@H]1O ZINC000097532144 349643515 /nfs/dbraw/zinc/64/35/15/349643515.db2.gz KEVHHEJUAYVTFP-GXTWGEPZSA-N 1 2 261.325 0.881 50 0 CCAALO C[C@H](OCC1CC1)C(=O)N1C[C@@H](C)[C@H]([NH+]2CCOCC2)C1 ZINC000107057970 349735709 /nfs/dbraw/zinc/73/57/09/349735709.db2.gz DGAPLYNHKUSGSO-VNHYZAJKSA-N 1 2 296.411 0.981 50 0 CCAALO Nc1nnc(N2CCN(c3cccc[nH+]3)CC2)s1 ZINC000006062857 348003466 /nfs/dbraw/zinc/00/34/66/348003466.db2.gz PAMGBFMHWRBCPC-UHFFFAOYSA-N 1 2 262.342 0.842 50 0 CCAALO C[NH+]1CCN(C(=O)C(=O)Nc2ccnc(Cl)c2)CC1 ZINC000013691114 348029634 /nfs/dbraw/zinc/02/96/34/348029634.db2.gz CQBWUZQZZCYSGY-UHFFFAOYSA-N 1 2 282.731 0.448 50 0 CCAALO COc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1OC ZINC000019732882 348068639 /nfs/dbraw/zinc/06/86/39/348068639.db2.gz NGZWQILSWMJPKG-UHFFFAOYSA-N 1 2 294.351 0.766 50 0 CCAALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)n1ccnc1 ZINC000020283145 348077387 /nfs/dbraw/zinc/07/73/87/348077387.db2.gz SKJRIBVHEKGAQI-UHFFFAOYSA-N 1 2 287.323 0.873 50 0 CCAALO CCCc1noc(C[N@H+](C)C[C@@H]2COCCO2)n1 ZINC000015065907 348038550 /nfs/dbraw/zinc/03/85/50/348038550.db2.gz NNZFNHHWVZEHQY-SNVBAGLBSA-N 1 2 255.318 0.869 50 0 CCAALO CCCc1noc(C[N@@H+](C)C[C@@H]2COCCO2)n1 ZINC000015065907 348038551 /nfs/dbraw/zinc/03/85/51/348038551.db2.gz NNZFNHHWVZEHQY-SNVBAGLBSA-N 1 2 255.318 0.869 50 0 CCAALO COc1ncccc1C(=O)NC[C@H](C)[NH+]1CCOCC1 ZINC000029963714 348116836 /nfs/dbraw/zinc/11/68/36/348116836.db2.gz KCKWFODPFRAFOV-NSHDSACASA-N 1 2 279.340 0.541 50 0 CCAALO O=C(NCc1ccc[nH+]c1N1CCOCC1)[C@H]1CCCO1 ZINC000031326365 348124671 /nfs/dbraw/zinc/12/46/71/348124671.db2.gz QWQHICNVKZLVSA-CYBMUJFWSA-N 1 2 291.351 0.713 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CCAALO Cc1cc([C@@H]2CCC[N@H+]2CC(=O)N2CCOCC2)on1 ZINC000052007993 348502975 /nfs/dbraw/zinc/50/29/75/348502975.db2.gz DGNPXAYXMRGHFV-LBPRGKRZSA-N 1 2 279.340 0.979 50 0 CCAALO CC(C)CCNC(=O)C[N@H+](C)CC(=O)NC1CC1 ZINC000058064352 348621221 /nfs/dbraw/zinc/62/12/21/348621221.db2.gz VPHAFDNBKMVPDC-UHFFFAOYSA-N 1 2 255.362 0.359 50 0 CCAALO CC(C)CCNC(=O)C[N@@H+](C)CC(=O)NC1CC1 ZINC000058064352 348621226 /nfs/dbraw/zinc/62/12/26/348621226.db2.gz VPHAFDNBKMVPDC-UHFFFAOYSA-N 1 2 255.362 0.359 50 0 CCAALO CCN1C[C@@H](C(=O)N[C@H](C)Cn2cc[nH+]c2)CC1=O ZINC000065390741 348712576 /nfs/dbraw/zinc/71/25/76/348712576.db2.gz QKBZOEVLHKKABX-MNOVXSKESA-N 1 2 264.329 0.256 50 0 CCAALO CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000065428462 348715488 /nfs/dbraw/zinc/71/54/88/348715488.db2.gz BIISFJNQBDIRIJ-JQWIXIFHSA-N 1 2 264.329 0.399 50 0 CCAALO COc1ccc(C(=O)N(C)CC[NH+]2CCOCC2)c(O)c1 ZINC000066118229 348733520 /nfs/dbraw/zinc/73/35/20/348733520.db2.gz NWXIHMMVUXLRPB-UHFFFAOYSA-N 1 2 294.351 0.805 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0.942 50 0 CCAALO CCOC(=O)CC[NH+]1CCN(C(=O)c2ccccn2)CC1 ZINC000173193836 351029409 /nfs/dbraw/zinc/02/94/09/351029409.db2.gz WVZWIRUEWNSGFQ-UHFFFAOYSA-N 1 2 291.351 0.793 50 0 CCAALO Cc1noc(C[N@@H+](C)Cc2cccc(OCC(N)=O)c2)n1 ZINC000215555946 351936779 /nfs/dbraw/zinc/93/67/79/351936779.db2.gz UWNCBTPMXLKCKH-UHFFFAOYSA-N 1 2 290.323 0.874 50 0 CCAALO Cc1noc(C[N@H+](C)Cc2cccc(OCC(N)=O)c2)n1 ZINC000215555946 351936782 /nfs/dbraw/zinc/93/67/82/351936782.db2.gz UWNCBTPMXLKCKH-UHFFFAOYSA-N 1 2 290.323 0.874 50 0 CCAALO NC(=O)[C@H]1CCN(c2cc(N3CCCC3)[nH+]cn2)C1 ZINC000225478217 352006098 /nfs/dbraw/zinc/00/60/98/352006098.db2.gz CDTGBJOBJSMOMI-JTQLQIEISA-N 1 2 261.329 0.388 50 0 CCAALO NC(=O)[C@H]1CCN(c2cc(N3CCCC3)nc[nH+]2)C1 ZINC000225478217 352006100 /nfs/dbraw/zinc/00/61/00/352006100.db2.gz CDTGBJOBJSMOMI-JTQLQIEISA-N 1 2 261.329 0.388 50 0 CCAALO Nc1[nH+]cccc1CNC(=O)COC[C@@H]1CCCO1 ZINC000244659508 352311097 /nfs/dbraw/zinc/31/10/97/352311097.db2.gz HDXYQSXNCUGAHO-NSHDSACASA-N 1 2 265.313 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/nfs/dbraw/zinc/45/63/05/389456305.db2.gz OFOFTZTXIIITIN-KOLCDFICSA-N 1 2 264.329 0.637 50 0 CCAALO C[C@@H](O)[C@@H]1CN(c2cc(NC3CC3)nc[nH+]2)CCO1 ZINC000334124712 389456312 /nfs/dbraw/zinc/45/63/12/389456312.db2.gz OFOFTZTXIIITIN-KOLCDFICSA-N 1 2 264.329 0.637 50 0 CCAALO C[C@H](c1ccsc1)[NH+]1CCN(C(=O)CC(N)=O)CC1 ZINC000274192357 389496656 /nfs/dbraw/zinc/49/66/56/389496656.db2.gz GIDNNBVZQYSEFJ-SNVBAGLBSA-N 1 2 281.381 0.829 50 0 CCAALO Cc1nc(CCN(C)C(=O)[C@@H](C)[NH+]2CCN(C)CC2)no1 ZINC000426423381 389666861 /nfs/dbraw/zinc/66/68/61/389666861.db2.gz KMGLDNCXMIRMDD-LLVKDONJSA-N 1 2 295.387 0.015 50 0 CCAALO O=C(Cn1ccnn1)N1CCC[C@H](c2[nH]cc[nH+]2)C1 ZINC000426443043 389667475 /nfs/dbraw/zinc/66/74/75/389667475.db2.gz BWUOSHAYMNXVRM-JTQLQIEISA-N 1 2 260.301 0.407 50 0 CCAALO CCc1nnsc1C(=O)NCc1c[nH+]cn1CCOC ZINC000426589858 389673721 /nfs/dbraw/zinc/67/37/21/389673721.db2.gz YDASABLKVNQHGB-UHFFFAOYSA-N 1 2 295.368 0.873 50 0 CCAALO CCn1nccc1C(=O)NCCn1c(C)c[nH+]c1COC ZINC000575555773 390842117 /nfs/dbraw/zinc/84/21/17/390842117.db2.gz RTFNXGFBOGPSMX-UHFFFAOYSA-N 1 2 291.355 0.984 50 0 CCAALO CCN(C)c1cc(N2CCC3(CC2)[C@H](O)C[C@@H]3O)nc[nH+]1 ZINC000091441551 135070557 /nfs/dbraw/zinc/07/05/57/135070557.db2.gz DGVZKBQZHATKKH-TXEJJXNPSA-N 1 2 292.383 0.645 50 0 CCAALO CCN(C)c1cc(N2CCC3(CC2)[C@H](O)C[C@@H]3O)[nH+]cn1 ZINC000091441551 135070559 /nfs/dbraw/zinc/07/05/59/135070559.db2.gz DGVZKBQZHATKKH-TXEJJXNPSA-N 1 2 292.383 0.645 50 0 CCAALO COC[C@@H](C)NC(=S)NCCCn1cc[nH+]c1 ZINC000005267545 170081257 /nfs/dbraw/zinc/08/12/57/170081257.db2.gz MUXMSUVJGMHVQQ-SNVBAGLBSA-N 1 2 256.375 0.772 50 0 CCAALO NC(=O)C1CC[NH+](CC(=O)Nc2ccccc2F)CC1 ZINC000007435749 170284566 /nfs/dbraw/zinc/28/45/66/170284566.db2.gz NPYDYHPCBHYISK-UHFFFAOYSA-N 1 2 279.315 0.962 50 0 CCAALO OCCN1CC[NH+](C[C@H](O)COc2ccccc2F)CC1 ZINC000020294301 171134385 /nfs/dbraw/zinc/13/43/85/171134385.db2.gz LYVMZVTVWDWCEE-ZDUSSCGKSA-N 1 2 298.358 0.175 50 0 CCAALO CN(C)S(=O)(=O)N1CC[NH+](CCc2ccncc2)CC1 ZINC000040086103 174187647 /nfs/dbraw/zinc/18/76/47/174187647.db2.gz SHNWFJFKBQXVJK-UHFFFAOYSA-N 1 2 298.412 0.048 50 0 CCAALO CC(=O)N[C@@H](C(=O)NCC(C)(C)[NH+]1CCOCC1)C(C)C ZINC000040459631 174269685 /nfs/dbraw/zinc/26/96/85/174269685.db2.gz BNOZBZOXKINPFJ-CYBMUJFWSA-N 1 2 299.415 0.374 50 0 CCAALO C[C@H](C[NH+]1CCOCC1)NC(=O)c1cc(C2CC2)n[nH]1 ZINC000044940622 175282418 /nfs/dbraw/zinc/28/24/18/175282418.db2.gz LMJUSXOSKBTYEH-SNVBAGLBSA-N 1 2 278.356 0.738 50 0 CCAALO C[C@H](C[NH+]1CCOCC1)NC(=O)NCc1ccoc1 ZINC000046480966 175396934 /nfs/dbraw/zinc/39/69/34/175396934.db2.gz HNZLSKGTBBJQQS-LLVKDONJSA-N 1 2 267.329 0.800 50 0 CCAALO CCn1cc[nH+]c1CN1CCN([C@H]2C[C@H](C)OC2=O)CC1 ZINC000069489369 175833742 /nfs/dbraw/zinc/83/37/42/175833742.db2.gz GSDCUSHCLSFKLM-STQMWFEESA-N 1 2 292.383 0.725 50 0 CCAALO O=C(CCn1cncn1)Nc1ccc(-n2cc[nH+]c2)nc1 ZINC000071800770 176266315 /nfs/dbraw/zinc/26/63/15/176266315.db2.gz DVXWTJSZMHFQMI-UHFFFAOYSA-N 1 2 283.295 0.888 50 0 CCAALO Cc1cc(C)n(C2C[NH+](CCCNS(C)(=O)=O)C2)n1 ZINC000071880612 176287635 /nfs/dbraw/zinc/28/76/35/176287635.db2.gz BUYOKHVXHQEIRW-UHFFFAOYSA-N 1 2 286.401 0.296 50 0 CCAALO COC(=O)[C@@H](C)[NH+]1CCC(NC(=O)C2CCOCC2)CC1 ZINC000071886741 176290451 /nfs/dbraw/zinc/29/04/51/176290451.db2.gz PSNRQEGQMKICED-LLVKDONJSA-N 1 2 298.383 0.555 50 0 CCAALO CCOC(=O)c1n[nH]cc1CN1CCn2c[nH+]cc2C1 ZINC000072170334 176333075 /nfs/dbraw/zinc/33/30/75/176333075.db2.gz VSHAKWWGHAGISB-UHFFFAOYSA-N 1 2 275.312 0.799 50 0 CCAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)c1cnc(C)[nH]1)C2 ZINC000072277916 176357133 /nfs/dbraw/zinc/35/71/33/176357133.db2.gz AEGNNBPHYQPLJM-JTQLQIEISA-N 1 2 259.313 0.968 50 0 CCAALO c1cnc(N2CCCO[C@H](C[NH+]3CCOCC3)C2)nc1 ZINC000091536305 544527509 /nfs/dbraw/zinc/52/75/09/544527509.db2.gz UYHBDXXBWLVXFG-CYBMUJFWSA-N 1 2 278.356 0.404 50 0 CCAALO Cc1cc[nH+]cc1N1CCN(c2nccn(C)c2=O)CC1 ZINC000408173275 278991679 /nfs/dbraw/zinc/99/16/79/278991679.db2.gz IZZMRIMSFJTNBM-UHFFFAOYSA-N 1 2 285.351 0.810 50 0 CCAALO Cc1[nH+]cnc(N2CC[C@@]3(CC(=O)NC3=O)C2)c1C ZINC000095365269 279176715 /nfs/dbraw/zinc/17/67/15/279176715.db2.gz KBBWONUVIGEUGE-CYBMUJFWSA-N 1 2 260.297 0.336 50 0 CCAALO CC1=C(C(N)=O)[C@H](c2cccc(F)c2)N2NC=NC2=[NH+]1 ZINC000000617983 281659246 /nfs/dbraw/zinc/65/92/46/281659246.db2.gz ZRQCOYHXZBDEQV-NSHDSACASA-N 1 2 273.271 0.844 50 0 CCAALO CCc1n[nH]c(C(=O)N[C@H]2C[N@@H+](CC)C[C@@H]2OC)c1C ZINC000534631854 328331719 /nfs/dbraw/zinc/33/17/19/328331719.db2.gz UQSWHTDDBNKQSS-RYUDHWBXSA-N 1 2 280.372 0.729 50 0 CCAALO CCc1n[nH]c(C(=O)N[C@H]2C[N@H+](CC)C[C@@H]2OC)c1C ZINC000534631854 328331721 /nfs/dbraw/zinc/33/17/21/328331721.db2.gz UQSWHTDDBNKQSS-RYUDHWBXSA-N 1 2 280.372 0.729 50 0 CCAALO Cc1cc2[nH]c(CCNC(=O)NCC(N)=O)[nH+]c2cc1C ZINC000534656641 328340074 /nfs/dbraw/zinc/34/00/74/328340074.db2.gz IFHPRLGZKBNASY-UHFFFAOYSA-N 1 2 289.339 0.507 50 0 CCAALO C[C@@H](Cn1cccn1)NC(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000044955081 524948700 /nfs/dbraw/zinc/94/87/00/524948700.db2.gz JWGYOMDLSFKROP-STQMWFEESA-N 1 2 295.387 0.292 50 0 CCAALO CN(CCC[NH+]1CCOCC1)S(=O)(=O)c1cccnc1 ZINC000670450085 545235966 /nfs/dbraw/zinc/23/59/66/545235966.db2.gz VTPZBUXIXXMHBO-UHFFFAOYSA-N 1 2 299.396 0.424 50 0 CCAALO CO[C@H]1C[N@H+](Cc2cc(C(C)(C)C)n[nH]2)C[C@@H]1O ZINC000670456065 545236418 /nfs/dbraw/zinc/23/64/18/545236418.db2.gz GKYIRRAABHFWFD-QWRGUYRKSA-N 1 2 253.346 0.899 50 0 CCAALO CO[C@H]1C[N@@H+](Cc2cc(C(C)(C)C)n[nH]2)C[C@@H]1O ZINC000670456065 545236419 /nfs/dbraw/zinc/23/64/19/545236419.db2.gz GKYIRRAABHFWFD-QWRGUYRKSA-N 1 2 253.346 0.899 50 0 CCAALO C[N@@H+]1CCO[C@H](CNC(=O)Cc2[nH]nc3c2CCCC3)C1 ZINC000188354703 649349288 /nfs/dbraw/zinc/34/92/88/649349288.db2.gz WFYHEZTWGUSJDL-LLVKDONJSA-N 1 2 292.383 0.278 50 0 CCAALO C[N@H+]1CCO[C@H](CNC(=O)Cc2[nH]nc3c2CCCC3)C1 ZINC000188354703 649349291 /nfs/dbraw/zinc/34/92/91/649349291.db2.gz WFYHEZTWGUSJDL-LLVKDONJSA-N 1 2 292.383 0.278 50 0 CCAALO C[N@@H+]1CCO[C@H](CNC(=O)Cc2n[nH]c3c2CCCC3)C1 ZINC000188354703 649349295 /nfs/dbraw/zinc/34/92/95/649349295.db2.gz WFYHEZTWGUSJDL-LLVKDONJSA-N 1 2 292.383 0.278 50 0 CCAALO C[N@H+]1CCO[C@H](CNC(=O)Cc2n[nH]c3c2CCCC3)C1 ZINC000188354703 649349300 /nfs/dbraw/zinc/34/93/00/649349300.db2.gz WFYHEZTWGUSJDL-LLVKDONJSA-N 1 2 292.383 0.278 50 0 CCAALO C[C@H](CN(C)C(=O)NCc1ncc[nH]1)[NH+]1CCOCC1 ZINC000426613688 812920170 /nfs/dbraw/zinc/92/01/70/812920170.db2.gz XATPANQRMFOLPJ-LLVKDONJSA-N 1 2 281.360 0.272 50 0 CCAALO Cc1cc(C[N@@H+]2C[C@H](O)C[C@H]2C(N)=O)ccc1F ZINC000585117183 839607260 /nfs/dbraw/zinc/60/72/60/839607260.db2.gz TXLFZQDKTKYODK-PWSUYJOCSA-N 1 2 252.289 0.555 50 0 CCAALO Cc1cc(C[N@H+]2C[C@H](O)C[C@H]2C(N)=O)ccc1F ZINC000585117183 839607264 /nfs/dbraw/zinc/60/72/64/839607264.db2.gz TXLFZQDKTKYODK-PWSUYJOCSA-N 1 2 252.289 0.555 50 0 CCAALO CC[C@@H]1C(=O)NCCN1Cc1csc(C[NH+](C)C)n1 ZINC000585117803 839608880 /nfs/dbraw/zinc/60/88/80/839608880.db2.gz XHBZPFYKCCTAOH-LLVKDONJSA-N 1 2 282.413 0.915 50 0 CCAALO CCCN(Cc1[nH+]ccn1C)C(=O)CN1CCNC1=O ZINC000095503249 184999767 /nfs/dbraw/zinc/99/97/67/184999767.db2.gz ZVHNNXPJRYSJRD-UHFFFAOYSA-N 1 2 279.344 0.184 50 0 CCAALO CCNC(=O)N1CCCSC[C@H]1C[NH+]1CCOCC1 ZINC000090609199 349439687 /nfs/dbraw/zinc/43/96/87/349439687.db2.gz HOPKJGQDCYWTJY-GFCCVEGCSA-N 1 2 287.429 0.856 50 0 CCAALO COC(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccccc1 ZINC000095966218 185045451 /nfs/dbraw/zinc/04/54/51/185045451.db2.gz OLMLJSUORMIGSN-GFCCVEGCSA-N 1 2 262.309 0.550 50 0 CCAALO COC(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccccc1 ZINC000095966218 185045452 /nfs/dbraw/zinc/04/54/52/185045452.db2.gz OLMLJSUORMIGSN-GFCCVEGCSA-N 1 2 262.309 0.550 50 0 CCAALO C[C@H](C(=O)NC(C)(C)C)[N@@H+]1CCC[C@H](S(N)(=O)=O)C1 ZINC000095405686 349608032 /nfs/dbraw/zinc/60/80/32/349608032.db2.gz JZJCYSVYJWPTRI-ZJUUUORDSA-N 1 2 291.417 0.043 50 0 CCAALO C[C@H](C(=O)NC(C)(C)C)[N@H+]1CCC[C@H](S(N)(=O)=O)C1 ZINC000095405686 349608034 /nfs/dbraw/zinc/60/80/34/349608034.db2.gz JZJCYSVYJWPTRI-ZJUUUORDSA-N 1 2 291.417 0.043 50 0 CCAALO C[C@@H]1C[C@H](CNC(=O)NCC[NH+]2CCOCC2)CCO1 ZINC000095457436 349612486 /nfs/dbraw/zinc/61/24/86/349612486.db2.gz VBCACLGMDRYIFC-CHWSQXEVSA-N 1 2 285.388 0.433 50 0 CCAALO Cc1cc(CNc2[nH+]cnc3c2cnn3CCO)on1 ZINC000097200375 349634108 /nfs/dbraw/zinc/63/41/08/349634108.db2.gz VVLHKHLLXZOUJN-UHFFFAOYSA-N 1 2 274.284 0.727 50 0 CCAALO CN(C)c1nc(N)cc(-c2ccccc2C(N)=O)[nH+]1 ZINC000097784804 349648203 /nfs/dbraw/zinc/64/82/03/349648203.db2.gz KRSDFSXPAUFHSF-UHFFFAOYSA-N 1 2 257.297 0.891 50 0 CCAALO COc1ccc(OC)c(NC(=O)C[C@@H]2[NH2+]CCNC2=O)c1 ZINC000004223140 347991148 /nfs/dbraw/zinc/99/11/48/347991148.db2.gz SQVAELWENIHXJR-NSHDSACASA-N 1 2 293.323 0.120 50 0 CCAALO c1cncc(C[NH+]2CCN(c3ccc4nnnn4n3)CC2)c1 ZINC000012534792 348019339 /nfs/dbraw/zinc/01/93/39/348019339.db2.gz YRXTZRSQPHOEQM-UHFFFAOYSA-N 1 2 296.338 0.237 50 0 CCAALO CN(C)c1ccc(Nc2ccc3nnnn3n2)c[nH+]1 ZINC000012980398 348023678 /nfs/dbraw/zinc/02/36/78/348023678.db2.gz CAZVDKYEUFNFBF-UHFFFAOYSA-N 1 2 256.273 0.724 50 0 CCAALO Cc1c(C[NH+]2CCN(C(=S)NC3CC3)CC2)cnn1C ZINC000013330953 348026609 /nfs/dbraw/zinc/02/66/09/348026609.db2.gz PJZKAPMKRQBOJW-UHFFFAOYSA-N 1 2 293.440 0.883 50 0 CCAALO O=C(c1ccc(F)cc1)N1CC[NH+](CCO)CC1 ZINC000019597504 348065829 /nfs/dbraw/zinc/06/58/29/348065829.db2.gz SNOHJHZYBSARMD-UHFFFAOYSA-N 1 2 252.289 0.576 50 0 CCAALO CCn1cc(Cl)c(C(=O)N2CC[NH+](C)CC2)n1 ZINC000028305599 348106587 /nfs/dbraw/zinc/10/65/87/348106587.db2.gz ZAROMHFOBWSVTH-UHFFFAOYSA-N 1 2 256.737 0.944 50 0 CCAALO O=C(CC[N@@H+]1CCNC(=O)C1)Nc1ccc(F)c(F)c1 ZINC000028852332 348108689 /nfs/dbraw/zinc/10/86/89/348108689.db2.gz SQRILHJMKFRDGQ-UHFFFAOYSA-N 1 2 283.278 0.725 50 0 CCAALO O=C(CC[N@H+]1CCNC(=O)C1)Nc1ccc(F)c(F)c1 ZINC000028852332 348108691 /nfs/dbraw/zinc/10/86/91/348108691.db2.gz SQRILHJMKFRDGQ-UHFFFAOYSA-N 1 2 283.278 0.725 50 0 CCAALO Cc1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000036369504 348166913 /nfs/dbraw/zinc/16/69/13/348166913.db2.gz JZLSGOTZKRYLLY-UHFFFAOYSA-N 1 2 254.355 0.931 50 0 CCAALO 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/nfs/dbraw/zinc/39/22/95/175392295.db2.gz VHNYPUDWHWNRPN-UHFFFAOYSA-N 1 2 257.297 0.412 50 0 CCAALO CC(=O)N(C)CC(=O)NCc1cc[nH+]c(N2CCCC2)c1 ZINC000046195713 175394500 /nfs/dbraw/zinc/39/45/00/175394500.db2.gz OTAUAQPWSPTUGE-UHFFFAOYSA-N 1 2 290.367 0.776 50 0 CCAALO COc1ccc(NC(=O)[C@@H]2C[NH2+]CC(=O)N2)c(C)c1 ZINC000071681666 176245801 /nfs/dbraw/zinc/24/58/01/176245801.db2.gz LLOMAQDXYPGWCH-NSHDSACASA-N 1 2 263.297 0.030 50 0 CCAALO C[C@H](O)C[NH+]1CCN(C(=O)c2cccc3n[nH]cc32)CC1 ZINC000071871180 176283738 /nfs/dbraw/zinc/28/37/38/176283738.db2.gz HDWLUTPMBGEVTH-NSHDSACASA-N 1 2 288.351 0.702 50 0 CCAALO CCNC(=O)C[NH+]1CCN(Cc2cnn(CC)c2)CC1 ZINC000072167992 176331643 /nfs/dbraw/zinc/33/16/43/176331643.db2.gz FMTJMGREQJIMTN-UHFFFAOYSA-N 1 2 279.388 0.157 50 0 CCAALO CCNC(=O)CN1CC[NH+](Cc2cnn(CC)c2)CC1 ZINC000072167992 176331644 /nfs/dbraw/zinc/33/16/44/176331644.db2.gz FMTJMGREQJIMTN-UHFFFAOYSA-N 1 2 279.388 0.157 50 0 CCAALO O=C(CCN1CCCC1=O)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000072232414 176344002 /nfs/dbraw/zinc/34/40/02/176344002.db2.gz YMEDNHIJYNUQEW-LLVKDONJSA-N 1 2 276.340 0.327 50 0 CCAALO C[N@@H+]1CCO[C@H](CNCc2nc(-c3ccco3)no2)C1 ZINC000072267960 176352987 /nfs/dbraw/zinc/35/29/87/176352987.db2.gz UUWGXQQXKREMDE-SNVBAGLBSA-N 1 2 278.312 0.750 50 0 CCAALO C[N@H+]1CCO[C@H](CNCc2nc(-c3ccco3)no2)C1 ZINC000072267960 176352989 /nfs/dbraw/zinc/35/29/89/176352989.db2.gz UUWGXQQXKREMDE-SNVBAGLBSA-N 1 2 278.312 0.750 50 0 CCAALO CN1CCO[C@H](C[NH2+]Cc2nc(-c3ccco3)no2)C1 ZINC000072267960 176352990 /nfs/dbraw/zinc/35/29/90/176352990.db2.gz UUWGXQQXKREMDE-SNVBAGLBSA-N 1 2 278.312 0.750 50 0 CCAALO Cn1cc(CNc2cc(N3CCC[C@@H]3CO)nc[nH+]2)cn1 ZINC000072276177 176355960 /nfs/dbraw/zinc/35/59/60/176355960.db2.gz IFIDBWSLDSDBMJ-GFCCVEGCSA-N 1 2 288.355 0.783 50 0 CCAALO Cn1cc(CNc2cc(N3CCC[C@@H]3CO)[nH+]cn2)cn1 ZINC000072276177 176355961 /nfs/dbraw/zinc/35/59/61/176355961.db2.gz IFIDBWSLDSDBMJ-GFCCVEGCSA-N 1 2 288.355 0.783 50 0 CCAALO CC(C)S(=O)(=O)[C@H](C)C(=O)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000072278628 176357356 /nfs/dbraw/zinc/35/73/56/176357356.db2.gz IAMDHHGBMKELEF-GHMZBOCLSA-N 1 2 299.396 0.526 50 0 CCAALO CN(Cc1cc[nH]n1)c1cc(N2CCOCC2)nc[nH+]1 ZINC000333489564 545039671 /nfs/dbraw/zinc/03/96/71/545039671.db2.gz UIRNQIKKGSQXHI-UHFFFAOYSA-N 1 2 274.328 0.673 50 0 CCAALO CN(Cc1cc[nH]n1)c1cc(N2CCOCC2)[nH+]cn1 ZINC000333489564 545039672 /nfs/dbraw/zinc/03/96/72/545039672.db2.gz UIRNQIKKGSQXHI-UHFFFAOYSA-N 1 2 274.328 0.673 50 0 CCAALO CC1(C)C[NH+]=C(N2CC[NH+](CCC(=O)[O-])CC2)S1 ZINC000072324037 278348024 /nfs/dbraw/zinc/34/80/24/278348024.db2.gz TXBHZBPQHOPYHJ-UHFFFAOYSA-N 1 2 271.386 0.960 50 0 CCAALO CC(C)(C)OC(=O)N1CC[C@@]2(C1)CNC(=O)C[NH2+]2 ZINC000091304104 278409292 /nfs/dbraw/zinc/40/92/92/278409292.db2.gz ROMVOPIIRBONLN-LBPRGKRZSA-N 1 2 255.318 0.085 50 0 CCAALO Cn1ncc2c1nc[nH+]c2N[C@H]1CCCCNC1=O ZINC000049980350 294576141 /nfs/dbraw/zinc/57/61/41/294576141.db2.gz DJUGXYUGEYRQMN-VIFPVBQESA-N 1 2 260.301 0.444 50 0 CCAALO C[C@H]1CN(c2nc[nH+]c(N)c2Cl)CC[S@@](=O)C1 ZINC000277758729 300304371 /nfs/dbraw/zinc/30/43/71/300304371.db2.gz KFBPVOMZAYDVLX-BWKAKNAASA-N 1 2 274.777 0.917 50 0 CCAALO CCCN(Cc1[nH+]ccn1C)C(=O)N[C@@H](C)C(=O)N(C)C ZINC000534584977 328314992 /nfs/dbraw/zinc/31/49/92/328314992.db2.gz MUIFIGWOSLJTPU-NSHDSACASA-N 1 2 295.387 0.818 50 0 CCAALO CCCn1cc[nH+]c1CNC(=O)Cn1ccccc1=O ZINC000534634838 328333273 /nfs/dbraw/zinc/33/32/73/328333273.db2.gz IYTMJTUXYFFQCF-UHFFFAOYSA-N 1 2 274.324 0.771 50 0 CCAALO Cc1ccn2nc(C(=O)NC[C@@H]3C[N@H+](C)CCO3)cc2c1 ZINC000534663369 328351248 /nfs/dbraw/zinc/35/12/48/328351248.db2.gz SZUCREQXHIUBND-CYBMUJFWSA-N 1 2 288.351 0.703 50 0 CCAALO Cc1ccn2nc(C(=O)NC[C@@H]3C[N@@H+](C)CCO3)cc2c1 ZINC000534663369 328351249 /nfs/dbraw/zinc/35/12/49/328351249.db2.gz SZUCREQXHIUBND-CYBMUJFWSA-N 1 2 288.351 0.703 50 0 CCAALO O=C(CCn1cnnn1)NCc1ccccc1-n1cc[nH+]c1 ZINC000670439978 545234988 /nfs/dbraw/zinc/23/49/88/545234988.db2.gz JQGGWHHEGUIUNV-UHFFFAOYSA-N 1 2 297.322 0.565 50 0 CCAALO Cn1ccnc1[C@@H]([NH2+]C(CO)CO)c1ccccc1 ZINC000670438866 545235151 /nfs/dbraw/zinc/23/51/51/545235151.db2.gz AWVQITDERZSMST-ZDUSSCGKSA-N 1 2 261.325 0.452 50 0 CCAALO COc1cc(N2CCC3(CC2)[C@H](O)C[C@@H]3OC)nc(N)[nH+]1 ZINC000092081194 536825537 /nfs/dbraw/zinc/82/55/37/536825537.db2.gz LESMHKZHEWTKRH-ZJUUUORDSA-N 1 2 294.355 0.434 50 0 CCAALO COc1cc(N2CCC3(CC2)[C@H](O)C[C@@H]3OC)[nH+]c(N)n1 ZINC000092081194 536825540 /nfs/dbraw/zinc/82/55/40/536825540.db2.gz LESMHKZHEWTKRH-ZJUUUORDSA-N 1 2 294.355 0.434 50 0 CCAALO CC[C@@H](Cn1cc[nH+]c1)NC(=O)CSc1nc(N)n[nH]1 ZINC000822620008 821492003 /nfs/dbraw/zinc/49/20/03/821492003.db2.gz YNYNXXRCCQPITM-QMMMGPOBSA-N 1 2 295.372 0.271 50 0 CCAALO CC(C)Oc1cc(N[C@@H]2CCNC2=O)nc(N)[nH+]1 ZINC000065457562 822339049 /nfs/dbraw/zinc/33/90/49/822339049.db2.gz SBUJYJZCDYHFMI-SSDOTTSWSA-N 1 2 251.290 0.146 50 0 CCAALO CCCC[C@@H](C(N)=O)[N@@H+]1CCc2c(ncn(CC)c2=O)C1 ZINC000585081610 839579129 /nfs/dbraw/zinc/57/91/29/839579129.db2.gz URUWFOOLMJEWKU-ZDUSSCGKSA-N 1 2 292.383 0.665 50 0 CCAALO CCCC[C@@H](C(N)=O)[N@H+]1CCc2c(ncn(CC)c2=O)C1 ZINC000585081610 839579130 /nfs/dbraw/zinc/57/91/30/839579130.db2.gz URUWFOOLMJEWKU-ZDUSSCGKSA-N 1 2 292.383 0.665 50 0 CCAALO C=CC(=O)NCc1cc[nH+]c(N2CCC[C@H](O)C2)c1 ZINC000585086870 839587446 /nfs/dbraw/zinc/58/74/46/839587446.db2.gz JZKCXQYABCONPC-LBPRGKRZSA-N 1 2 261.325 0.845 50 0 CCAALO Cc1ccnc([C@H](NC(=O)[C@H]2C[N@H+](C)CCO2)C2CC2)n1 ZINC000095979742 185053245 /nfs/dbraw/zinc/05/32/45/185053245.db2.gz CUIDIAYEHLUGPE-CHWSQXEVSA-N 1 2 290.367 0.683 50 0 CCAALO Cc1ccnc([C@H](NC(=O)[C@H]2C[N@@H+](C)CCO2)C2CC2)n1 ZINC000095979742 185053246 /nfs/dbraw/zinc/05/32/46/185053246.db2.gz CUIDIAYEHLUGPE-CHWSQXEVSA-N 1 2 290.367 0.683 50 0 CCAALO CC(C)N(C)C(=O)[C@H](C)[NH+]1CCN(c2cnn(C)c2)CC1 ZINC000095406276 349608169 /nfs/dbraw/zinc/60/81/69/349608169.db2.gz LBNXTZBBAUJRCK-ZDUSSCGKSA-N 1 2 293.415 0.797 50 0 CCAALO O=C(NCC[NH+]1CCOCC1)N1CCC=C(F)C1 ZINC000095996656 349616620 /nfs/dbraw/zinc/61/66/20/349616620.db2.gz VEEHJGVGBLQCAW-UHFFFAOYSA-N 1 2 257.309 0.587 50 0 CCAALO CNC(=O)[C@H]1C[N@H+](Cc2sc(N(C)C)nc2C)CCO1 ZINC000097081639 349625822 /nfs/dbraw/zinc/62/58/22/349625822.db2.gz GNXOHCGIODGMAM-SNVBAGLBSA-N 1 2 298.412 0.464 50 0 CCAALO CNC(=O)[C@H]1C[N@@H+](Cc2sc(N(C)C)nc2C)CCO1 ZINC000097081639 349625824 /nfs/dbraw/zinc/62/58/24/349625824.db2.gz GNXOHCGIODGMAM-SNVBAGLBSA-N 1 2 298.412 0.464 50 0 CCAALO O=C(Cn1nnc2ccccc21)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000097197430 349633145 /nfs/dbraw/zinc/63/31/45/349633145.db2.gz LWPJAOHZTHQCDO-LLVKDONJSA-N 1 2 296.334 0.759 50 0 CCAALO Cc1nn(C)c(C)c1NC(=O)CN1CCn2cc[nH+]c2C1 ZINC000097201494 349633759 /nfs/dbraw/zinc/63/37/59/349633759.db2.gz HXOHAHRXBBTGFT-UHFFFAOYSA-N 1 2 288.355 0.688 50 0 CCAALO O=C([C@H]1CCOC1)N1CC[NH+](Cc2ccco2)CC1 ZINC000097797541 349647678 /nfs/dbraw/zinc/64/76/78/349647678.db2.gz RHFJEQRNNLZZGH-LBPRGKRZSA-N 1 2 264.325 0.960 50 0 CCAALO Cc1ccc(NC(=O)C[C@@H]2[NH2+]CCNC2=O)cc1C ZINC000000542435 347949634 /nfs/dbraw/zinc/94/96/34/347949634.db2.gz ZAENETAFAOJBJZ-LBPRGKRZSA-N 1 2 261.325 0.720 50 0 CCAALO CC(=O)Nc1ccccc1C(=O)NCC[NH+]1CCOCC1 ZINC000019702510 348067319 /nfs/dbraw/zinc/06/73/19/348067319.db2.gz ANDMYLKYIXOPFP-UHFFFAOYSA-N 1 2 291.351 0.707 50 0 CCAALO COCc1cc(CNC(=O)C[N@H+]2C[C@@H](C)O[C@@H](C)C2)[nH]n1 ZINC000019742260 348068519 /nfs/dbraw/zinc/06/85/19/348068519.db2.gz IHRKKZNJKALBLM-PHIMTYICSA-N 1 2 296.371 0.282 50 0 CCAALO COCc1cc(CNC(=O)C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)[nH]n1 ZINC000019742260 348068522 /nfs/dbraw/zinc/06/85/22/348068522.db2.gz IHRKKZNJKALBLM-PHIMTYICSA-N 1 2 296.371 0.282 50 0 CCAALO COc1cccc([C@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000019785048 348070058 /nfs/dbraw/zinc/07/00/58/348070058.db2.gz QPCXQZXXRRDGKE-CQSZACIVSA-N 1 2 250.342 0.976 50 0 CCAALO CN(Cc1c[nH+]c2ccccn12)C(=O)c1ccc(=O)n(C)n1 ZINC000019939124 348075131 /nfs/dbraw/zinc/07/51/31/348075131.db2.gz GDLVGBJRZTZGQH-UHFFFAOYSA-N 1 2 297.318 0.700 50 0 CCAALO C[C@H]1CC(=O)c2cnc(N3CC[NH+](CCO)CC3)nc2C1 ZINC000020064267 348076480 /nfs/dbraw/zinc/07/64/80/348076480.db2.gz KNFPHERYNPWPRO-LLVKDONJSA-N 1 2 290.367 0.356 50 0 CCAALO COC(=O)CSc1ncn(-c2cc(C)[nH+]c(N)n2)n1 ZINC000015670958 348043151 /nfs/dbraw/zinc/04/31/51/348043151.db2.gz BSPMLHSBPAAFCQ-UHFFFAOYSA-N 1 2 280.313 0.213 50 0 CCAALO O=C(NCc1ccc[nH+]c1N1CCOCC1)c1cnccn1 ZINC000031327091 348124562 /nfs/dbraw/zinc/12/45/62/348124562.db2.gz LYAMFSTWKXIQIL-UHFFFAOYSA-N 1 2 299.334 0.638 50 0 CCAALO C[C@@H](C(=O)NCc1ccc(-n2cncn2)nc1)n1cc[nH+]c1 ZINC000053357279 348526099 /nfs/dbraw/zinc/52/60/99/348526099.db2.gz MULDBDFHDFGWFW-NSHDSACASA-N 1 2 297.322 0.736 50 0 CCAALO COc1ccc(C(=O)N2CCN(c3cccc[nH+]3)CC2)nn1 ZINC000061977898 348662140 /nfs/dbraw/zinc/66/21/40/348662140.db2.gz HVABEWXNWSIASQ-UHFFFAOYSA-N 1 2 299.334 0.843 50 0 CCAALO COc1ccc(C)cc1[C@@H](O)C[NH+]1CCN(CCO)CC1 ZINC000057610104 348612481 /nfs/dbraw/zinc/61/24/81/348612481.db2.gz GZDMHRBLQHHYPL-HNNXBMFYSA-N 1 2 294.395 0.647 50 0 CCAALO Cc1cc(=O)[nH]c(C[NH2+][C@H](C)C(=O)Nc2nccs2)n1 ZINC000065395351 348713004 /nfs/dbraw/zinc/71/30/04/348713004.db2.gz YTTAWSZLWINHJS-MRVPVSSYSA-N 1 2 293.352 0.652 50 0 CCAALO CC(C)CN1C[C@@H](C(=O)NCCc2c[nH+]c[nH]2)CC1=O ZINC000065405562 348714393 /nfs/dbraw/zinc/71/43/93/348714393.db2.gz DXDISLDESDLOON-NSHDSACASA-N 1 2 278.356 0.573 50 0 CCAALO CC(C)CN1C[C@@H](C(=O)NCCc2c[nH]c[nH+]2)CC1=O ZINC000065405562 348714394 /nfs/dbraw/zinc/71/43/94/348714394.db2.gz DXDISLDESDLOON-NSHDSACASA-N 1 2 278.356 0.573 50 0 CCAALO CCNC(=O)N1CC[NH+](Cc2ccc(OC)nc2)CC1 ZINC000065267222 348708847 /nfs/dbraw/zinc/70/88/47/348708847.db2.gz ZYDTZCCVAQKZSI-UHFFFAOYSA-N 1 2 278.356 0.937 50 0 CCAALO CCc1nnc2n1CC[N@@H+](Cc1cn(C)nc1C)C2 ZINC000065270106 348709454 /nfs/dbraw/zinc/70/94/54/348709454.db2.gz KBJLAHZRNRBZIQ-UHFFFAOYSA-N 1 2 260.345 0.898 50 0 CCAALO CCc1nnc2n1CC[N@H+](Cc1cn(C)nc1C)C2 ZINC000065270106 348709455 /nfs/dbraw/zinc/70/94/55/348709455.db2.gz KBJLAHZRNRBZIQ-UHFFFAOYSA-N 1 2 260.345 0.898 50 0 CCAALO CN1CCN2CC[N@H+](C/C=C/c3ccco3)C[C@@H]2C1=O ZINC000065376424 348711468 /nfs/dbraw/zinc/71/14/68/348711468.db2.gz LYQJSVUSBRVPPA-KWEXDPCDSA-N 1 2 275.352 0.751 50 0 CCAALO CN1CCN2CC[N@@H+](C/C=C/c3ccco3)C[C@@H]2C1=O ZINC000065376424 348711471 /nfs/dbraw/zinc/71/14/71/348711471.db2.gz LYQJSVUSBRVPPA-KWEXDPCDSA-N 1 2 275.352 0.751 50 0 CCAALO C[NH+](C)[C@@H](CNCc1nnnn1C1CC1)c1ccco1 ZINC000069161908 348835824 /nfs/dbraw/zinc/83/58/24/348835824.db2.gz CJOMFVPRLHDSLR-NSHDSACASA-N 1 2 276.344 0.994 50 0 CCAALO Cn1ncc2c1nc[nH+]c2N1CCC[C@@H]1Cn1cncn1 ZINC000069601520 348854315 /nfs/dbraw/zinc/85/43/15/348854315.db2.gz FMLPKAFODSHTNT-SNVBAGLBSA-N 1 2 284.327 0.624 50 0 CCAALO Cc1cnn(C[C@@H]2C[N@H+](CCN3CCCC3=O)CCO2)c1 ZINC000069739157 348859682 /nfs/dbraw/zinc/85/96/82/348859682.db2.gz CERKRDQYOWKAQU-AWEZNQCLSA-N 1 2 292.383 0.515 50 0 CCAALO Cc1cnn(C[C@@H]2C[N@@H+](CCN3CCCC3=O)CCO2)c1 ZINC000069739157 348859684 /nfs/dbraw/zinc/85/96/84/348859684.db2.gz CERKRDQYOWKAQU-AWEZNQCLSA-N 1 2 292.383 0.515 50 0 CCAALO CC(C)OCC[NH+]1CCN(C(=O)c2ccn[nH]2)CC1 ZINC000074390349 348989666 /nfs/dbraw/zinc/98/96/66/348989666.db2.gz FPRUUGCHFNXYMJ-UHFFFAOYSA-N 1 2 266.345 0.593 50 0 CCAALO CC(C)OCC[NH+]1CCN(C(=O)c2cc[nH]n2)CC1 ZINC000074390349 348989669 /nfs/dbraw/zinc/98/96/69/348989669.db2.gz FPRUUGCHFNXYMJ-UHFFFAOYSA-N 1 2 266.345 0.593 50 0 CCAALO Cc1nnc(C[N@@H+]2CCC[C@@H](c3cc(C(N)=O)[nH]n3)C2)o1 ZINC000076060186 349067521 /nfs/dbraw/zinc/06/75/21/349067521.db2.gz TXXDQLHCHJTANN-SECBINFHSA-N 1 2 290.327 0.580 50 0 CCAALO Cc1nnc(C[N@H+]2CCC[C@@H](c3cc(C(N)=O)[nH]n3)C2)o1 ZINC000076060186 349067523 /nfs/dbraw/zinc/06/75/23/349067523.db2.gz TXXDQLHCHJTANN-SECBINFHSA-N 1 2 290.327 0.580 50 0 CCAALO CC[C@H]1CN(C(=O)c2cnns2)C[C@H]1[NH+]1CCOCC1 ZINC000084736137 349326600 /nfs/dbraw/zinc/32/66/00/349326600.db2.gz GVMUAHLKLNRWNV-WDEREUQCSA-N 1 2 296.396 0.721 50 0 CCAALO C[C@H]1COCCN1C(=O)NCCCn1cc[nH+]c1 ZINC000089941366 179888126 /nfs/dbraw/zinc/88/81/26/179888126.db2.gz ARISGFCYBDIBCF-NSHDSACASA-N 1 2 252.318 0.704 50 0 CCAALO CC(C)N1C(=O)N[C@]2(CC[N@H+](Cc3nccn3C)C2)C1=O ZINC000084597426 349323725 /nfs/dbraw/zinc/32/37/25/349323725.db2.gz GSTNRFYNGASTNJ-AWEZNQCLSA-N 1 2 291.355 0.325 50 0 CCAALO CC(C)N1C(=O)N[C@]2(CC[N@@H+](Cc3nccn3C)C2)C1=O ZINC000084597426 349323729 /nfs/dbraw/zinc/32/37/29/349323729.db2.gz GSTNRFYNGASTNJ-AWEZNQCLSA-N 1 2 291.355 0.325 50 0 CCAALO CC(C)N1C(=O)N[C@]2(CCN(Cc3[nH+]ccn3C)C2)C1=O ZINC000084597426 349323730 /nfs/dbraw/zinc/32/37/30/349323730.db2.gz GSTNRFYNGASTNJ-AWEZNQCLSA-N 1 2 291.355 0.325 50 0 CCAALO C[C@@H]1C[N@H+](C[C@H](O)c2cccc(Cl)c2)C[C@@H](C(N)=O)O1 ZINC000089496834 349391871 /nfs/dbraw/zinc/39/18/71/349391871.db2.gz QDBSRRYYZQYPOA-ICCXJUOJSA-N 1 2 298.770 0.948 50 0 CCAALO C[C@@H]1C[N@@H+](C[C@H](O)c2cccc(Cl)c2)C[C@@H](C(N)=O)O1 ZINC000089496834 349391872 /nfs/dbraw/zinc/39/18/72/349391872.db2.gz QDBSRRYYZQYPOA-ICCXJUOJSA-N 1 2 298.770 0.948 50 0 CCAALO CCc1ncc2c(n1)C[N@@H+](CCCS(N)(=O)=O)CC2 ZINC000089296049 349381092 /nfs/dbraw/zinc/38/10/92/349381092.db2.gz YRAYYYDAVNVZOI-UHFFFAOYSA-N 1 2 284.385 0.076 50 0 CCAALO CCc1ncc2c(n1)C[N@H+](CCCS(N)(=O)=O)CC2 ZINC000089296049 349381096 /nfs/dbraw/zinc/38/10/96/349381096.db2.gz YRAYYYDAVNVZOI-UHFFFAOYSA-N 1 2 284.385 0.076 50 0 CCAALO C[C@H](Cn1cc[nH+]c1)NC(=O)N[C@H](C)CN1CCOCC1 ZINC000089904420 349411760 /nfs/dbraw/zinc/41/17/60/349411760.db2.gz LGBWVQMYHBBHEC-CHWSQXEVSA-N 1 2 295.387 0.292 50 0 CCAALO CC(=O)N1CCC(NC(=O)NCCCn2cc[nH+]c2)CC1 ZINC000089930484 349413767 /nfs/dbraw/zinc/41/37/67/349413767.db2.gz IDCMIPZJWFHGAQ-UHFFFAOYSA-N 1 2 293.371 0.583 50 0 CCAALO Cc1nc(C[N@@H+]2CC[C@@]3(C2)CCCN(CCO)C3=O)no1 ZINC000091966615 180293573 /nfs/dbraw/zinc/29/35/73/180293573.db2.gz KCLWZUOLHCKWAS-CQSZACIVSA-N 1 2 294.355 0.185 50 0 CCAALO Cc1nc(C[N@H+]2CC[C@@]3(C2)CCCN(CCO)C3=O)no1 ZINC000091966615 180293574 /nfs/dbraw/zinc/29/35/74/180293574.db2.gz KCLWZUOLHCKWAS-CQSZACIVSA-N 1 2 294.355 0.185 50 0 CCAALO O=S1(=O)CCN(CC[N@@H+]2CCc3ccccc3C2)CC1 ZINC000170607356 350847298 /nfs/dbraw/zinc/84/72/98/350847298.db2.gz ZSNCGRVFBHRUEW-UHFFFAOYSA-N 1 2 294.420 0.775 50 0 CCAALO O=S1(=O)CCN(CC[N@H+]2CCc3ccccc3C2)CC1 ZINC000170607356 350847302 /nfs/dbraw/zinc/84/73/02/350847302.db2.gz ZSNCGRVFBHRUEW-UHFFFAOYSA-N 1 2 294.420 0.775 50 0 CCAALO CCCc1nc(N2CC[N@H+](C)[C@@H](C(=O)[O-])C2)cc(C)[nH+]1 ZINC000216451801 351942631 /nfs/dbraw/zinc/94/26/31/351942631.db2.gz BBQPOPOBEAFIQH-LLVKDONJSA-N 1 2 278.356 0.943 50 0 CCAALO CCCc1nc(N2CC[N@@H+](C)[C@@H](C(=O)[O-])C2)cc(C)[nH+]1 ZINC000216451801 351942634 /nfs/dbraw/zinc/94/26/34/351942634.db2.gz BBQPOPOBEAFIQH-LLVKDONJSA-N 1 2 278.356 0.943 50 0 CCAALO C[C@@H]1CCCN(C(=O)CN2CC[NH2+]CC2=O)[C@H]1C ZINC000237497727 352268690 /nfs/dbraw/zinc/26/86/90/352268690.db2.gz HRJYMBQPXOFRFN-MNOVXSKESA-N 1 2 253.346 0.065 50 0 CCAALO FCCn1ncnc1C[N@@H+]1CCC[C@H](Cn2ccnn2)C1 ZINC000241869018 352305757 /nfs/dbraw/zinc/30/57/57/352305757.db2.gz STTLVNALQPOGLS-LBPRGKRZSA-N 1 2 293.350 0.751 50 0 CCAALO FCCn1ncnc1C[N@H+]1CCC[C@H](Cn2ccnn2)C1 ZINC000241869018 352305760 /nfs/dbraw/zinc/30/57/60/352305760.db2.gz STTLVNALQPOGLS-LBPRGKRZSA-N 1 2 293.350 0.751 50 0 CCAALO CN(C)S(=O)(=O)CC[N@@H+]1CCc2ccc(O)cc2C1 ZINC000332723699 354729173 /nfs/dbraw/zinc/72/91/73/354729173.db2.gz PAMUEYQCSSWSNT-UHFFFAOYSA-N 1 2 284.381 0.642 50 0 CCAALO CN(C)S(=O)(=O)CC[N@H+]1CCc2ccc(O)cc2C1 ZINC000332723699 354729176 /nfs/dbraw/zinc/72/91/76/354729176.db2.gz PAMUEYQCSSWSNT-UHFFFAOYSA-N 1 2 284.381 0.642 50 0 CCAALO COC(=O)N1CC[NH+](Cc2c[nH]c3ncncc23)CC1 ZINC000585136654 359251626 /nfs/dbraw/zinc/25/16/26/359251626.db2.gz OLXCXUVOIHSUHW-UHFFFAOYSA-N 1 2 275.312 0.794 50 0 CCAALO C[C@H](CS(C)(=O)=O)N(Cc1c[nH+]cn1C)C1CC1 ZINC000177074184 189026826 /nfs/dbraw/zinc/02/68/26/189026826.db2.gz SJQZUBUCDAWSEL-SNVBAGLBSA-N 1 2 271.386 0.818 50 0 CCAALO COc1ccnc(N2CCN(Cc3c[nH+]cn3C)CC2)n1 ZINC000177269309 189040783 /nfs/dbraw/zinc/04/07/83/189040783.db2.gz SXJLUQCLNADFJX-UHFFFAOYSA-N 1 2 288.355 0.541 50 0 CCAALO C[C@@H]1CCCC[N@@H+]1CC(=O)N[C@@]1(C)CCS(=O)(=O)C1 ZINC000012920173 296310212 /nfs/dbraw/zinc/31/02/12/296310212.db2.gz NIXDNGIPPZSJIG-YPMHNXCESA-N 1 2 288.413 0.554 50 0 CCAALO C[C@@H]1CCCC[N@H+]1CC(=O)N[C@@]1(C)CCS(=O)(=O)C1 ZINC000012920173 296310215 /nfs/dbraw/zinc/31/02/15/296310215.db2.gz NIXDNGIPPZSJIG-YPMHNXCESA-N 1 2 288.413 0.554 50 0 CCAALO O=C1C[N@H+]([C@@H]2Cc3ccccc3[C@H]2O)CCN1C1CC1 ZINC000252498294 296336505 /nfs/dbraw/zinc/33/65/05/296336505.db2.gz QXTGBPLOLHWMSA-GDBMZVCRSA-N 1 2 272.348 0.951 50 0 CCAALO O=C1C[N@@H+]([C@@H]2Cc3ccccc3[C@H]2O)CCN1C1CC1 ZINC000252498294 296336506 /nfs/dbraw/zinc/33/65/06/296336506.db2.gz QXTGBPLOLHWMSA-GDBMZVCRSA-N 1 2 272.348 0.951 50 0 CCAALO COC(=O)[C@H](C[NH+]1CCN(C)CC1)[C@H](O)c1ccncc1 ZINC000022924182 388798482 /nfs/dbraw/zinc/79/84/82/388798482.db2.gz PMPOLYPXINZKOK-ZIAGYGMSSA-N 1 2 293.367 0.152 50 0 CCAALO O=C1c2ccccc2C(=O)N1C[N@H+]1CCC[C@@H](O)C1 ZINC000023623722 388805116 /nfs/dbraw/zinc/80/51/16/388805116.db2.gz IFKKKEPNLLTTNE-SNVBAGLBSA-N 1 2 260.293 0.697 50 0 CCAALO O=C1c2ccccc2C(=O)N1C[N@@H+]1CCC[C@@H](O)C1 ZINC000023623722 388805121 /nfs/dbraw/zinc/80/51/21/388805121.db2.gz IFKKKEPNLLTTNE-SNVBAGLBSA-N 1 2 260.293 0.697 50 0 CCAALO CCNC(=O)C[NH+]1CCN(c2cccc(OC)c2)CC1 ZINC000048812545 388906101 /nfs/dbraw/zinc/90/61/01/388906101.db2.gz TUZAOTUYZOZOTB-UHFFFAOYSA-N 1 2 277.368 0.953 50 0 CCAALO C/C=C/C=C/C(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1[NH+]1CCCC1 ZINC000069631401 388950626 /nfs/dbraw/zinc/95/06/26/388950626.db2.gz VQYPGPDAVJIKKH-IMMYKXACSA-N 1 2 298.408 0.496 50 0 CCAALO CO[C@H]1C[C@@H](O)C12CCN(c1cc(N)nc[nH+]1)CC2 ZINC000091424776 389022944 /nfs/dbraw/zinc/02/29/44/389022944.db2.gz LQVDNZKZZGILLU-ZJUUUORDSA-N 1 2 264.329 0.425 50 0 CCAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)[C@@H]1COCCO1)C2 ZINC000097198626 389067183 /nfs/dbraw/zinc/06/71/83/389067183.db2.gz FCHFDUQKELNNGO-MNOVXSKESA-N 1 2 265.313 0.038 50 0 CCAALO Cc1cc(C)c(CNC(=O)CNC(=O)N(C)C)c[nH+]1 ZINC000223101640 389143117 /nfs/dbraw/zinc/14/31/17/389143117.db2.gz RFHJCNXGBDGLIR-UHFFFAOYSA-N 1 2 264.329 0.586 50 0 CCAALO COC(=O)[C@@H]([NH3+])Cc1ccc(Br)cn1 ZINC000133652661 389236977 /nfs/dbraw/zinc/23/69/77/389236977.db2.gz YIQQDZYOYYDNNJ-QMMMGPOBSA-N 1 2 259.103 0.887 50 0 CCAALO C[C@@H](C(=O)NCc1n[nH]c(=O)[nH]1)[NH+]1CCCCC1 ZINC000426441726 389667671 /nfs/dbraw/zinc/66/76/71/389667671.db2.gz GYGRCZWDXJHJKG-QMMMGPOBSA-N 1 2 253.306 0.001 50 0 CCAALO COc1ncc(C(=O)NC(C)(C)C[NH+]2CCOCC2)cn1 ZINC000426712800 389677714 /nfs/dbraw/zinc/67/77/14/389677714.db2.gz SUCGSLIXZBLAQP-UHFFFAOYSA-N 1 2 294.355 0.326 50 0 CCAALO CN(CC[NH+]1CCOCC1)C(=O)[C@@]1(C)CCCCO1 ZINC000457514167 390045328 /nfs/dbraw/zinc/04/53/28/390045328.db2.gz HKWPFXIIXOSUKX-CQSZACIVSA-N 1 2 270.373 0.736 50 0 CCAALO c1cn(C[C@H]2C[N@H+](CCO[C@H]3CCCCO3)CCO2)nn1 ZINC000585115971 390357150 /nfs/dbraw/zinc/35/71/50/390357150.db2.gz BVJHDNWSDSNERO-KGLIPLIRSA-N 1 2 296.371 0.522 50 0 CCAALO c1cn(C[C@H]2C[N@@H+](CCO[C@H]3CCCCO3)CCO2)nn1 ZINC000585115971 390357154 /nfs/dbraw/zinc/35/71/54/390357154.db2.gz BVJHDNWSDSNERO-KGLIPLIRSA-N 1 2 296.371 0.522 50 0 CCAALO COC1(C)CN(c2cc(N3CCC[C@H]3C(N)=O)nc[nH+]2)C1 ZINC000521394040 390604271 /nfs/dbraw/zinc/60/42/71/390604271.db2.gz XJEZYZHLCYGETL-JTQLQIEISA-N 1 2 291.355 0.156 50 0 CCAALO COC1(C)CN(c2cc(N3CCC[C@H]3C(N)=O)[nH+]cn2)C1 ZINC000521394040 390604276 /nfs/dbraw/zinc/60/42/76/390604276.db2.gz XJEZYZHLCYGETL-JTQLQIEISA-N 1 2 291.355 0.156 50 0 CCAALO CNC(=O)C[NH+]1CCN(Cc2cnc(C(C)C)nc2)CC1 ZINC000216110954 397433043 /nfs/dbraw/zinc/43/30/43/397433043.db2.gz AFJQOZCROQYONN-UHFFFAOYSA-N 1 2 291.399 0.464 50 0 CCAALO Cc1cc(NC(=O)C[NH+]2CCSCC2)n(C)n1 ZINC000044950653 411634742 /nfs/dbraw/zinc/63/47/42/411634742.db2.gz JUMDBQGWVCJEAR-UHFFFAOYSA-N 1 2 254.359 0.716 50 0 CCAALO C[C@H]1CCCN(S(=O)(=O)NCCCn2cc[nH+]c2)C1 ZINC000048301272 411655978 /nfs/dbraw/zinc/65/59/78/411655978.db2.gz WSLHNOCRJQROOM-LBPRGKRZSA-N 1 2 286.401 0.840 50 0 CCAALO C[C@H]1c2cccn2CC[N@H+]1CCCNS(C)(=O)=O ZINC000049067054 411668078 /nfs/dbraw/zinc/66/80/78/411668078.db2.gz DZBSXCHEVPNMKD-NSHDSACASA-N 1 2 271.386 0.804 50 0 CCAALO C[C@H]1c2cccn2CC[N@@H+]1CCCNS(C)(=O)=O ZINC000049067054 411668082 /nfs/dbraw/zinc/66/80/82/411668082.db2.gz DZBSXCHEVPNMKD-NSHDSACASA-N 1 2 271.386 0.804 50 0 CCAALO CCCc1cncnc1NC[C@H]1C[N@H+](C)CCO1 ZINC000584892004 411834004 /nfs/dbraw/zinc/83/40/04/411834004.db2.gz YWVMSQJMSPLHOK-LBPRGKRZSA-N 1 2 250.346 1.172 50 0 CCAALO CCCc1cncnc1NC[C@H]1C[N@@H+](C)CCO1 ZINC000584892004 411834008 /nfs/dbraw/zinc/83/40/08/411834008.db2.gz YWVMSQJMSPLHOK-LBPRGKRZSA-N 1 2 250.346 1.172 50 0 CCAALO C[C@H](Oc1ccccc1)C(=O)N1CC[NH+](CCO)CC1 ZINC000020406517 171182349 /nfs/dbraw/zinc/18/23/49/171182349.db2.gz YYMTZPPIAKLSFL-ZDUSSCGKSA-N 1 2 278.352 0.590 50 0 CCAALO O=C(c1ccco1)N1CCN(CC[NH+]2CCOCC2)CC1 ZINC000020421667 171188023 /nfs/dbraw/zinc/18/80/23/171188023.db2.gz YPBLIVJXVNHFJH-UHFFFAOYSA-N 1 2 293.367 0.370 50 0 CCAALO Cc1cc(NC(=O)[C@H](C)[NH+]2CCC(O)CC2)on1 ZINC000022007822 171348811 /nfs/dbraw/zinc/34/88/11/171348811.db2.gz PJMXLAAVDHYNNH-VIFPVBQESA-N 1 2 253.302 0.767 50 0 CCAALO CN1C(=O)C(=O)N(C[N@@H+]2CCc3ccccc3C2)C1=O ZINC000022225589 171380042 /nfs/dbraw/zinc/38/00/42/171380042.db2.gz PLSGFJXHWOLZKC-UHFFFAOYSA-N 1 2 273.292 0.423 50 0 CCAALO CN1C(=O)C(=O)N(C[N@H+]2CCc3ccccc3C2)C1=O ZINC000022225589 171380043 /nfs/dbraw/zinc/38/00/43/171380043.db2.gz PLSGFJXHWOLZKC-UHFFFAOYSA-N 1 2 273.292 0.423 50 0 CCAALO CCNC(=O)CN1CC[NH+](Cc2c(C)noc2C)CC1 ZINC000029668781 171607042 /nfs/dbraw/zinc/60/70/42/171607042.db2.gz KUVKCFXEZVUQLA-UHFFFAOYSA-N 1 2 280.372 0.545 50 0 CCAALO CC[NH+]1CCN(S(=O)(=O)c2ncn(C)c2Cl)CC1 ZINC000035186376 172040652 /nfs/dbraw/zinc/04/06/52/172040652.db2.gz ILLAGFGPNHNGHN-UHFFFAOYSA-N 1 2 292.792 0.400 50 0 CCAALO O=C(c1ccc2c(c1)CCC2)N1CC[NH+](CCO)CC1 ZINC000035187891 172042428 /nfs/dbraw/zinc/04/24/28/172042428.db2.gz OOFRUSCPTCHJNT-UHFFFAOYSA-N 1 2 274.364 0.925 50 0 CCAALO CCOC(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1ccccc1 ZINC000038534603 174144806 /nfs/dbraw/zinc/14/48/06/174144806.db2.gz OTSGJEXXHXNHON-ZDUSSCGKSA-N 1 2 276.336 0.940 50 0 CCAALO CCOC(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1ccccc1 ZINC000038534603 174144808 /nfs/dbraw/zinc/14/48/08/174144808.db2.gz OTSGJEXXHXNHON-ZDUSSCGKSA-N 1 2 276.336 0.940 50 0 CCAALO COC(=O)C[C@H]1[NH2+]CCN(Cc2ccccc2)C1=O ZINC000040448976 174265395 /nfs/dbraw/zinc/26/53/95/174265395.db2.gz QJBKZTCGIAFDAK-GFCCVEGCSA-N 1 2 262.309 0.550 50 0 CCAALO Cc1cc(C[NH+]2CCC(NS(C)(=O)=O)CC2)no1 ZINC000040477950 174283202 /nfs/dbraw/zinc/28/32/02/174283202.db2.gz WDDWJHFTVSUJFC-UHFFFAOYSA-N 1 2 273.358 0.497 50 0 CCAALO O=C(NCCc1c[nH]c[nH+]1)c1cnc2sccn2c1=O ZINC000061719959 175653858 /nfs/dbraw/zinc/65/38/58/175653858.db2.gz FIBOUHGPLLAPBG-UHFFFAOYSA-N 1 2 289.320 0.452 50 0 CCAALO C[C@@H](O)C[NH+]1CCN(C(=O)c2cccc3n[nH]cc32)CC1 ZINC000071871181 176283363 /nfs/dbraw/zinc/28/33/63/176283363.db2.gz HDWLUTPMBGEVTH-LLVKDONJSA-N 1 2 288.351 0.702 50 0 CCAALO O=C(C[C@H]1CCS(=O)(=O)C1)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000072278592 176357177 /nfs/dbraw/zinc/35/71/77/176357177.db2.gz IKVBZPRZPZERHL-GHMZBOCLSA-N 1 2 297.380 0.139 50 0 CCAALO C[C@H](C(=O)N1C[C@@H](C)[C@@H]([NH+]2CCOCC2)C1)n1cncn1 ZINC000076051819 298094705 /nfs/dbraw/zinc/09/47/05/298094705.db2.gz ZXUIXPJVJKFOLF-UPJWGTAASA-N 1 2 293.371 0.018 50 0 CCAALO C[N@@H+]1CCO[C@@H](CNC(=O)c2cc(C(F)(F)F)n[nH]2)C1 ZINC000534582593 328312490 /nfs/dbraw/zinc/31/24/90/328312490.db2.gz YPEZEKCUTXVZSF-ZETCQYMHSA-N 1 2 292.261 0.489 50 0 CCAALO C[N@H+]1CCO[C@@H](CNC(=O)c2cc(C(F)(F)F)n[nH]2)C1 ZINC000534582593 328312491 /nfs/dbraw/zinc/31/24/91/328312491.db2.gz YPEZEKCUTXVZSF-ZETCQYMHSA-N 1 2 292.261 0.489 50 0 CCAALO Cc1cccc(=O)n1CCC(=O)NCc1ccc[nH+]c1N ZINC000534648662 328343545 /nfs/dbraw/zinc/34/35/45/328343545.db2.gz LFPOYVATIZPMDC-UHFFFAOYSA-N 1 2 286.335 0.840 50 0 CCAALO Cc1cc(C)n(C[C@H](C)[NH2+]Cc2noc(C(N)=O)n2)n1 ZINC000534664628 328344600 /nfs/dbraw/zinc/34/46/00/328344600.db2.gz HMZDZWUBNALKOG-QMMMGPOBSA-N 1 2 278.316 0.160 50 0 CCAALO Cn1cc[nH+]c1CCNC(=O)[C@H]1CSC(C)(C)C(=O)N1 ZINC000534671186 328347888 /nfs/dbraw/zinc/34/78/88/328347888.db2.gz QRHTUOLKWJCIOG-SECBINFHSA-N 1 2 296.396 0.089 50 0 CCAALO CC1(C)SC[C@H](C(=O)NCc2ccc[nH+]c2N)NC1=O ZINC000534663417 328351122 /nfs/dbraw/zinc/35/11/22/328351122.db2.gz BFUPLMIZSBFCLG-SECBINFHSA-N 1 2 294.380 0.290 50 0 CCAALO Cn1c(C[NH+](C)C)nnc1[C@H]1CCCN(C(=O)C2CC2)C1 ZINC000072439394 327110736 /nfs/dbraw/zinc/11/07/36/327110736.db2.gz VWEBEKZHHGNBRQ-LBPRGKRZSA-N 1 2 291.399 0.993 50 0 CCAALO Cn1c(C[NH+](C)C)nnc1[C@@H]1CCCN(C(=O)C2CC2)C1 ZINC000072439391 327110826 /nfs/dbraw/zinc/11/08/26/327110826.db2.gz VWEBEKZHHGNBRQ-GFCCVEGCSA-N 1 2 291.399 0.993 50 0 CCAALO O=C(NC1CCCCC1)N1CC[NH+]([C@H]2CCNC2=O)CC1 ZINC000192635483 335284997 /nfs/dbraw/zinc/28/49/97/335284997.db2.gz LLIGLOYSEDXODB-ZDUSSCGKSA-N 1 2 294.399 0.535 50 0 CCAALO CSCC[NH+]1CCN(C(=O)c2cnc(N)s2)CC1 ZINC000584885824 545102440 /nfs/dbraw/zinc/10/24/40/545102440.db2.gz UBNRWPFLPZAKIP-UHFFFAOYSA-N 1 2 286.426 0.846 50 0 CCAALO O=C(Nc1cnc2n1CCCC2)[C@H]1COCC[NH2+]1 ZINC000067641936 527477813 /nfs/dbraw/zinc/47/78/13/527477813.db2.gz RBEBFSJEPAKJDB-SECBINFHSA-N 1 2 250.302 0.146 50 0 CCAALO COc1nc(NC[C@@H]2C[N@H+](C)CCO2)ncc1F ZINC000670473400 545237547 /nfs/dbraw/zinc/23/75/47/545237547.db2.gz DPWJNBDGMJTSTH-MRVPVSSYSA-N 1 2 256.281 0.367 50 0 CCAALO COc1nc(NC[C@@H]2C[N@@H+](C)CCO2)ncc1F ZINC000670473400 545237548 /nfs/dbraw/zinc/23/75/48/545237548.db2.gz DPWJNBDGMJTSTH-MRVPVSSYSA-N 1 2 256.281 0.367 50 0 CCAALO CC[C@](C)(C(=O)OC)[N@@H+](CC(=O)NC(N)=O)CC1CC1 ZINC000425508609 529353684 /nfs/dbraw/zinc/35/36/84/529353684.db2.gz HJHDBJICQZVSBF-CYBMUJFWSA-N 1 2 285.344 0.235 50 0 CCAALO CC[C@](C)(C(=O)OC)[N@H+](CC(=O)NC(N)=O)CC1CC1 ZINC000425508609 529353686 /nfs/dbraw/zinc/35/36/86/529353686.db2.gz HJHDBJICQZVSBF-CYBMUJFWSA-N 1 2 285.344 0.235 50 0 CCAALO O=C(C[N@H+]1CCC[C@H](O)C1)N1CC(=O)Nc2ccccc21 ZINC000068517120 638261699 /nfs/dbraw/zinc/26/16/99/638261699.db2.gz VHZQJPNLSUJUIX-NSHDSACASA-N 1 2 289.335 0.428 50 0 CCAALO O=C(C[N@@H+]1CCC[C@H](O)C1)N1CC(=O)Nc2ccccc21 ZINC000068517120 638261701 /nfs/dbraw/zinc/26/17/01/638261701.db2.gz VHZQJPNLSUJUIX-NSHDSACASA-N 1 2 289.335 0.428 50 0 CCAALO CC[C@@]1(CO)CCCN(c2cc3nncn3c(N)[nH+]2)C1 ZINC000091626087 649708698 /nfs/dbraw/zinc/70/86/98/649708698.db2.gz QDQHVNKKWNMXGX-CYBMUJFWSA-N 1 2 276.344 0.695 50 0 CCAALO c1nn2cccnc2c1C[NH+]1CCN(c2cnccn2)CC1 ZINC000095517814 649762200 /nfs/dbraw/zinc/76/22/00/649762200.db2.gz DZRMTXJHDXTNEV-UHFFFAOYSA-N 1 2 295.350 0.842 50 0 CCAALO C[C@H](C[NH+]1CCOCC1)Nc1nnc2ccccn21 ZINC000821903040 821470952 /nfs/dbraw/zinc/47/09/52/821470952.db2.gz UUWSBSPXFHQBJP-LLVKDONJSA-N 1 2 261.329 0.862 50 0 CCAALO Cc1c[nH]c(CNC(=O)N(C)C[C@H]2COCCO2)[nH+]1 ZINC000426383163 230416526 /nfs/dbraw/zinc/41/65/26/230416526.db2.gz URXXKVAWQXBSFM-JTQLQIEISA-N 1 2 268.317 0.275 50 0 CCAALO O=S(=O)(C[C@@H]1CCCCO1)NCCCn1cc[nH+]c1 ZINC000095459697 349612796 /nfs/dbraw/zinc/61/27/96/349612796.db2.gz PYQKWBLBPDSVPG-LBPRGKRZSA-N 1 2 287.385 0.762 50 0 CCAALO C[C@@H]1CCCC[C@@H]1NC(=O)C[N@H+](C)CCNC(=O)N(C)C ZINC000095456026 349612938 /nfs/dbraw/zinc/61/29/38/349612938.db2.gz FXHPZMXIEJIKSE-OLZOCXBDSA-N 1 2 298.431 0.884 50 0 CCAALO C[C@@H]1CCCC[C@@H]1NC(=O)C[N@@H+](C)CCNC(=O)N(C)C ZINC000095456026 349612939 /nfs/dbraw/zinc/61/29/39/349612939.db2.gz FXHPZMXIEJIKSE-OLZOCXBDSA-N 1 2 298.431 0.884 50 0 CCAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)c1cnn3cccnc13)C2 ZINC000097198194 349632707 /nfs/dbraw/zinc/63/27/07/349632707.db2.gz ONXPOYSUTVXLCD-LLVKDONJSA-N 1 2 296.334 0.979 50 0 CCAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)CCc1cnn(C)c1)C2 ZINC000097198371 349632972 /nfs/dbraw/zinc/63/29/72/349632972.db2.gz KPPLXJOMVSFEQJ-ZDUSSCGKSA-N 1 2 287.367 0.989 50 0 CCAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)CCc1cnn(C)c1)C2 ZINC000097198372 349633076 /nfs/dbraw/zinc/63/30/76/349633076.db2.gz KPPLXJOMVSFEQJ-CYBMUJFWSA-N 1 2 287.367 0.989 50 0 CCAALO O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)c1cn[nH]n1 ZINC000097831080 349649277 /nfs/dbraw/zinc/64/92/77/349649277.db2.gz ZAWUMYZZXAVLPP-NSHDSACASA-N 1 2 275.312 0.965 50 0 CCAALO O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)c1cnn[nH]1 ZINC000097831080 349649279 /nfs/dbraw/zinc/64/92/79/349649279.db2.gz ZAWUMYZZXAVLPP-NSHDSACASA-N 1 2 275.312 0.965 50 0 CCAALO Cc1ccc(N2CCC[C@@H]([NH2+][C@H]3CCOC3=O)C2)nn1 ZINC000106774482 349732492 /nfs/dbraw/zinc/73/24/92/349732492.db2.gz AVQSKTUWTDPKJN-NEPJUHHUSA-N 1 2 276.340 0.659 50 0 CCAALO CN1CC[C@H]([NH+]2CCN(C(=O)C3CCCCC3)CC2)C1=O ZINC000116274129 349865776 /nfs/dbraw/zinc/86/57/76/349865776.db2.gz BQYCCQXROOGNMI-AWEZNQCLSA-N 1 2 293.411 0.942 50 0 CCAALO CC(=O)N(C)CC(=O)Nc1cnc(-n2cc[nH+]c2)nc1 ZINC000085555532 179093315 /nfs/dbraw/zinc/09/33/15/179093315.db2.gz LAEWKVUQGFJESR-UHFFFAOYSA-N 1 2 274.284 0.079 50 0 CCAALO COc1ccc(Cl)cc1NC(=O)C[C@@H]1[NH2+]CCNC1=O ZINC000003881142 347986326 /nfs/dbraw/zinc/98/63/26/347986326.db2.gz HRCYDYJEGNBXNK-JTQLQIEISA-N 1 2 297.742 0.765 50 0 CCAALO NC(=O)CN1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000020437815 348078173 /nfs/dbraw/zinc/07/81/73/348078173.db2.gz XHYMOQLMMDBBLX-UHFFFAOYSA-N 1 2 251.305 0.429 50 0 CCAALO C[NH+]1CCN(S(=O)(=O)Cc2ccccc2F)CC1 ZINC000016577598 348047954 /nfs/dbraw/zinc/04/79/54/348047954.db2.gz NUWINMBJZQIHJY-UHFFFAOYSA-N 1 2 272.345 0.903 50 0 CCAALO O=C(/C=C/c1ccco1)NCC[NH+]1CCOCC1 ZINC000019229188 348058854 /nfs/dbraw/zinc/05/88/54/348058854.db2.gz DNACUHMKSQMIPD-ONEGZZNKSA-N 1 2 250.298 0.741 50 0 CCAALO C[C@H](C(=O)Nc1sccc1C(N)=O)[NH+]1CCC(O)CC1 ZINC000027536915 348099892 /nfs/dbraw/zinc/09/98/92/348099892.db2.gz OUTSBIHKEOWHHJ-MRVPVSSYSA-N 1 2 297.380 0.631 50 0 CCAALO Cc1cc([C@@H]2CCC[N@@H+]2CC(=O)N2CCNC2=O)no1 ZINC000027885204 348102245 /nfs/dbraw/zinc/10/22/45/348102245.db2.gz ILSQQESZYFULML-NSHDSACASA-N 1 2 278.312 0.672 50 0 CCAALO Cc1cc([C@@H]2CCC[N@H+]2CC(=O)N2CCNC2=O)no1 ZINC000027885204 348102248 /nfs/dbraw/zinc/10/22/48/348102248.db2.gz ILSQQESZYFULML-NSHDSACASA-N 1 2 278.312 0.672 50 0 CCAALO CCc1cc(C[N@H+](C)CCn2c(=O)cc(C)[nH]c2=O)on1 ZINC000253537163 352537458 /nfs/dbraw/zinc/53/74/58/352537458.db2.gz ZYVCXJZVPOSYRJ-UHFFFAOYSA-N 1 2 292.339 0.940 50 0 CCAALO CCc1cc(C[N@@H+](C)CCn2c(=O)cc(C)[nH]c2=O)on1 ZINC000253537163 352537460 /nfs/dbraw/zinc/53/74/60/352537460.db2.gz ZYVCXJZVPOSYRJ-UHFFFAOYSA-N 1 2 292.339 0.940 50 0 CCAALO Cc1c[nH]c(C[NH+]2CCN(c3nc[nH]n3)CC2)c(C)c1=O ZINC000253536995 352537517 /nfs/dbraw/zinc/53/75/17/352537517.db2.gz SMHCEIIMMQVCLR-UHFFFAOYSA-N 1 2 288.355 0.844 50 0 CCAALO CCC(=O)NCC(=O)NC1CCN(c2cccc[nH+]2)CC1 ZINC000040108985 348231056 /nfs/dbraw/zinc/23/10/56/348231056.db2.gz PEBONZSOHYXQON-UHFFFAOYSA-N 1 2 290.367 0.693 50 0 CCAALO CS(=O)(=O)NCC1CCN(c2cccc[nH+]2)CC1 ZINC000043955039 348316143 /nfs/dbraw/zinc/31/61/43/348316143.db2.gz PMAKHVDVKHEOPE-UHFFFAOYSA-N 1 2 269.370 0.847 50 0 CCAALO CCN1C[C@H](C(=O)NCCCn2cc[nH+]c2)CC1=O ZINC000046116111 348349653 /nfs/dbraw/zinc/34/96/53/348349653.db2.gz PTGMJHMKDNVLAB-LLVKDONJSA-N 1 2 264.329 0.258 50 0 CCAALO CC[C@@H](CNC(=O)C[N@H+](C)CC(N)=O)c1ccccc1 ZINC000051826536 348495850 /nfs/dbraw/zinc/49/58/50/348495850.db2.gz MFCWBLPLQWCRFR-LBPRGKRZSA-N 1 2 277.368 0.714 50 0 CCAALO CC[C@@H](CNC(=O)C[N@@H+](C)CC(N)=O)c1ccccc1 ZINC000051826536 348495853 /nfs/dbraw/zinc/49/58/53/348495853.db2.gz MFCWBLPLQWCRFR-LBPRGKRZSA-N 1 2 277.368 0.714 50 0 CCAALO C[N@H+](CC(N)=O)CC(=O)N1CC=C(c2ccccc2)CC1 ZINC000051827146 348497396 /nfs/dbraw/zinc/49/73/96/348497396.db2.gz CXXXMPBXOGSJSU-UHFFFAOYSA-N 1 2 287.363 0.719 50 0 CCAALO C[N@@H+](CC(N)=O)CC(=O)N1CC=C(c2ccccc2)CC1 ZINC000051827146 348497399 /nfs/dbraw/zinc/49/73/99/348497399.db2.gz CXXXMPBXOGSJSU-UHFFFAOYSA-N 1 2 287.363 0.719 50 0 CCAALO CS(=O)(=O)CC[C@@H]([NH3+])c1nc(-c2ccco2)no1 ZINC000054444924 348556182 /nfs/dbraw/zinc/55/61/82/348556182.db2.gz FLBJCWHRQGAGLW-SSDOTTSWSA-N 1 2 271.298 0.764 50 0 CCAALO Cc1cnn(CC(=O)N2CC[NH+](Cc3ccncc3)CC2)c1 ZINC000055013732 348567760 /nfs/dbraw/zinc/56/77/60/348567760.db2.gz YFNNWXFQKMGVBA-UHFFFAOYSA-N 1 2 299.378 0.931 50 0 CCAALO CNC(=O)[C@H]1CCC[N@@H+]1CC(=O)NCc1ccccc1C ZINC000055015328 348567807 /nfs/dbraw/zinc/56/78/07/348567807.db2.gz HLORLIVSBWZZHU-CQSZACIVSA-N 1 2 289.379 0.822 50 0 CCAALO CNC(=O)[C@H]1CCC[N@H+]1CC(=O)NCc1ccccc1C ZINC000055015328 348567813 /nfs/dbraw/zinc/56/78/13/348567813.db2.gz HLORLIVSBWZZHU-CQSZACIVSA-N 1 2 289.379 0.822 50 0 CCAALO CC[NH+]1CCN(C(=O)C(=O)Nc2ccc(Cl)cn2)CC1 ZINC000061966174 348661571 /nfs/dbraw/zinc/66/15/71/348661571.db2.gz KHNQHSUWNHCFIL-UHFFFAOYSA-N 1 2 296.758 0.838 50 0 CCAALO C[NH+](C)[C@H](CNC(=O)CCS(C)(=O)=O)c1ccco1 ZINC000062353364 348667314 /nfs/dbraw/zinc/66/73/14/348667314.db2.gz UWMPFDKIHDLXIK-SNVBAGLBSA-N 1 2 288.369 0.433 50 0 CCAALO CO[C@@H](C(=O)NC[C@H]1C[N@H+](C)CCO1)c1ccccc1 ZINC000058307828 348625260 /nfs/dbraw/zinc/62/52/60/348625260.db2.gz KWJJGWWKLCUKSH-UONOGXRCSA-N 1 2 278.352 0.821 50 0 CCAALO CO[C@@H](C(=O)NC[C@H]1C[N@@H+](C)CCO1)c1ccccc1 ZINC000058307828 348625262 /nfs/dbraw/zinc/62/52/62/348625262.db2.gz KWJJGWWKLCUKSH-UONOGXRCSA-N 1 2 278.352 0.821 50 0 CCAALO CC(C)=CC[N@@H+]1CCCn2nc(C(=O)NCCO)cc2C1 ZINC000065398794 348713623 /nfs/dbraw/zinc/71/36/23/348713623.db2.gz WVASSYOMLCKCBV-UHFFFAOYSA-N 1 2 292.383 0.777 50 0 CCAALO CC(C)=CC[N@H+]1CCCn2nc(C(=O)NCCO)cc2C1 ZINC000065398794 348713625 /nfs/dbraw/zinc/71/36/25/348713625.db2.gz WVASSYOMLCKCBV-UHFFFAOYSA-N 1 2 292.383 0.777 50 0 CCAALO CC(=O)NC[C@H]1CCCN(c2[nH+]cnc3c2cnn3C)C1 ZINC000065473619 348718766 /nfs/dbraw/zinc/71/87/66/348718766.db2.gz CZCVDMSWNRBFAS-LLVKDONJSA-N 1 2 288.355 0.716 50 0 CCAALO COCCNC(=O)Cn1c[nH+]c2cc3c(cc21)OCCO3 ZINC000064794751 348704538 /nfs/dbraw/zinc/70/45/38/348704538.db2.gz WDYIQQZANIPPMU-UHFFFAOYSA-N 1 2 291.307 0.570 50 0 CCAALO CCSC[C@H](C)[NH2+]CCn1[nH]c(=O)ccc1=O ZINC000067743020 348784152 /nfs/dbraw/zinc/78/41/52/348784152.db2.gz VIHZFEPAXLXWDH-VIFPVBQESA-N 1 2 257.359 0.680 50 0 CCAALO CN(C)S(=O)(=O)c1ccc(C[N@@H+]2CCC[C@@H]2CO)o1 ZINC000069812547 348862085 /nfs/dbraw/zinc/86/20/85/348862085.db2.gz RFFIJVFXNCQQMB-SNVBAGLBSA-N 1 2 288.369 0.487 50 0 CCAALO CN(C)S(=O)(=O)c1ccc(C[N@H+]2CCC[C@@H]2CO)o1 ZINC000069812547 348862090 /nfs/dbraw/zinc/86/20/90/348862090.db2.gz RFFIJVFXNCQQMB-SNVBAGLBSA-N 1 2 288.369 0.487 50 0 CCAALO CNC(=O)CCNC(=O)C[N@@H+]1CCc2sccc2C1 ZINC000069811864 348862621 /nfs/dbraw/zinc/86/26/21/348862621.db2.gz VJSPHINKRGFIQD-UHFFFAOYSA-N 1 2 281.381 0.359 50 0 CCAALO CNC(=O)CCNC(=O)C[N@H+]1CCc2sccc2C1 ZINC000069811864 348862623 /nfs/dbraw/zinc/86/26/23/348862623.db2.gz VJSPHINKRGFIQD-UHFFFAOYSA-N 1 2 281.381 0.359 50 0 CCAALO C/C=C/C=C/C(=O)N1CC[NH+]([C@H](C)C(N)=O)CC1 ZINC000072291697 348920155 /nfs/dbraw/zinc/92/01/55/348920155.db2.gz KLKBKFNUEVUJIZ-XXZAKMSKSA-N 1 2 251.330 0.137 50 0 CCAALO C[NH+]1CCN(C(=O)c2nnn(-c3ccc(F)cc3)n2)CC1 ZINC000075163537 349025816 /nfs/dbraw/zinc/02/58/16/349025816.db2.gz JVRKNWCCVNEYHB-UHFFFAOYSA-N 1 2 290.302 0.189 50 0 CCAALO Cc1nnc([C@@H]2C[N@H+](CCOC[C@@H]3CCCO3)CCO2)[nH]1 ZINC000076048305 349065543 /nfs/dbraw/zinc/06/55/43/349065543.db2.gz OQKRNQVTZXWMNO-STQMWFEESA-N 1 2 296.371 0.682 50 0 CCAALO Cc1nnc([C@@H]2C[N@@H+](CCOC[C@@H]3CCCO3)CCO2)[nH]1 ZINC000076048305 349065544 /nfs/dbraw/zinc/06/55/44/349065544.db2.gz OQKRNQVTZXWMNO-STQMWFEESA-N 1 2 296.371 0.682 50 0 CCAALO O=C(Cn1cccn1)N1CC[C@H](Oc2cc[nH+]cc2)C1 ZINC000121052247 350020377 /nfs/dbraw/zinc/02/03/77/350020377.db2.gz PNPZFJLUQPQETJ-ZDUSSCGKSA-N 1 2 272.308 0.958 50 0 CCAALO C=Cc1ccc(N2CCN(C(C)=O)C[C@@H](O)C2)[nH+]c1 ZINC000091595814 180202165 /nfs/dbraw/zinc/20/21/65/180202165.db2.gz UMIHXCYSYIBUQD-CYBMUJFWSA-N 1 2 261.325 0.754 50 0 CCAALO COC(=O)c1ccccc1C[N@@H+]1C[C@@H](C)O[C@@H](C(N)=O)C1 ZINC000092005188 180305312 /nfs/dbraw/zinc/30/53/12/180305312.db2.gz NWOYQQLEUDOYDL-ZWNOBZJWSA-N 1 2 292.335 0.548 50 0 CCAALO COC(=O)c1ccccc1C[N@H+]1C[C@@H](C)O[C@@H](C(N)=O)C1 ZINC000092005188 180305314 /nfs/dbraw/zinc/30/53/14/180305314.db2.gz NWOYQQLEUDOYDL-ZWNOBZJWSA-N 1 2 292.335 0.548 50 0 CCAALO CO[C@H](C(=O)NC[C@H]1C[N@H+](C)CCO1)c1ccccc1 ZINC000106166363 186103678 /nfs/dbraw/zinc/10/36/78/186103678.db2.gz KWJJGWWKLCUKSH-KBPBESRZSA-N 1 2 278.352 0.821 50 0 CCAALO CO[C@H](C(=O)NC[C@H]1C[N@@H+](C)CCO1)c1ccccc1 ZINC000106166363 186103679 /nfs/dbraw/zinc/10/36/79/186103679.db2.gz KWJJGWWKLCUKSH-KBPBESRZSA-N 1 2 278.352 0.821 50 0 CCAALO CC(C)C[C@H]1C(=O)NCC[N@H+]1CC(=O)NC1CC1 ZINC000189792421 351702691 /nfs/dbraw/zinc/70/26/91/351702691.db2.gz MLCFYWCVLWVWOR-NSHDSACASA-N 1 2 253.346 0.112 50 0 CCAALO CC(C)C[C@H]1C(=O)NCC[N@@H+]1CC(=O)NC1CC1 ZINC000189792421 351702693 /nfs/dbraw/zinc/70/26/93/351702693.db2.gz MLCFYWCVLWVWOR-NSHDSACASA-N 1 2 253.346 0.112 50 0 CCAALO CCc1nnc(Cn2ncc3c2nc[nH+]c3NC)o1 ZINC000194415234 351868588 /nfs/dbraw/zinc/86/85/88/351868588.db2.gz HSGIQWUTQGRTAZ-UHFFFAOYSA-N 1 2 259.273 0.862 50 0 CCAALO CSCC[C@H](NC(C)=O)C(=O)NCc1[nH+]ccn1C ZINC000216480918 351942295 /nfs/dbraw/zinc/94/22/95/351942295.db2.gz VRFSFWMLXUPOOJ-JTQLQIEISA-N 1 2 284.385 0.294 50 0 CCAALO C[C@@H]1CN(c2cc(N3CCCC3)[nH+]cn2)C[C@H](CO)O1 ZINC000225490501 352007589 /nfs/dbraw/zinc/00/75/89/352007589.db2.gz BBPXDNJHJGIKQV-VXGBXAGGSA-N 1 2 278.356 0.663 50 0 CCAALO C[C@@H]1CN(c2cc(N3CCCC3)nc[nH+]2)C[C@H](CO)O1 ZINC000225490501 352007593 /nfs/dbraw/zinc/00/75/93/352007593.db2.gz BBPXDNJHJGIKQV-VXGBXAGGSA-N 1 2 278.356 0.663 50 0 CCAALO Cc1noc(CNC(=O)[C@@H]2CCc3[nH+]c[nH]c3C2)n1 ZINC000225511597 352007742 /nfs/dbraw/zinc/00/77/42/352007742.db2.gz BQJIRALDWQSXMZ-MRVPVSSYSA-N 1 2 261.285 0.522 50 0 CCAALO Cc1noc(CNC(=O)[C@@H]2CCc3[nH]c[nH+]c3C2)n1 ZINC000225511597 352007744 /nfs/dbraw/zinc/00/77/44/352007744.db2.gz BQJIRALDWQSXMZ-MRVPVSSYSA-N 1 2 261.285 0.522 50 0 CCAALO CC[C@@H](Cn1cc[nH+]c1)NC(=O)CN1CCOC1=O ZINC000219092219 351964652 /nfs/dbraw/zinc/96/46/52/351964652.db2.gz PYUOCLULYVRBFL-JTQLQIEISA-N 1 2 266.301 0.230 50 0 CCAALO CC(C)[C@@H](NC(=O)C1(C(N)=O)CC1)c1[nH+]ccn1C ZINC000219616239 351968426 /nfs/dbraw/zinc/96/84/26/351968426.db2.gz PLCRDUKTYMJEDL-SECBINFHSA-N 1 2 264.329 0.499 50 0 CCAALO Cn1cnnc1CCNC(=O)c1ccc2[nH+]ccn2c1 ZINC000244633068 352309687 /nfs/dbraw/zinc/30/96/87/352309687.db2.gz FVVDRAOGHIQFEI-UHFFFAOYSA-N 1 2 270.296 0.435 50 0 CCAALO O=C(COC[C@H]1CCCCO1)NCCCn1cc[nH+]c1 ZINC000252482244 352515686 /nfs/dbraw/zinc/51/56/86/352515686.db2.gz DBKYKCKBHGAKSF-CYBMUJFWSA-N 1 2 281.356 0.975 50 0 CCAALO O=C1C[N@H+]([C@H]2Cc3ccccc3[C@@H]2O)CCN1C1CC1 ZINC000252498296 352517478 /nfs/dbraw/zinc/51/74/78/352517478.db2.gz QXTGBPLOLHWMSA-HOCLYGCPSA-N 1 2 272.348 0.951 50 0 CCAALO O=C1C[N@@H+]([C@H]2Cc3ccccc3[C@@H]2O)CCN1C1CC1 ZINC000252498296 352517481 /nfs/dbraw/zinc/51/74/81/352517481.db2.gz QXTGBPLOLHWMSA-HOCLYGCPSA-N 1 2 272.348 0.951 50 0 CCAALO Cc1nnnn1CCC(=O)N(C)Cc1c[nH+]c2ccccn12 ZINC000299770346 354049673 /nfs/dbraw/zinc/04/96/73/354049673.db2.gz RNMXTLRIZHSUDI-UHFFFAOYSA-N 1 2 299.338 0.678 50 0 CCAALO O=C(CCn1cc[nH+]c1)N1CC(=O)N(CC(F)(F)F)C1 ZINC000331167902 354476211 /nfs/dbraw/zinc/47/62/11/354476211.db2.gz SZHVXDNMWXFBMN-UHFFFAOYSA-N 1 2 290.245 0.464 50 0 CCAALO Cc1cccc2nc(C[N@@H+]3CC[C@](F)(CO)C3)cc(=O)n12 ZINC000338588540 355371995 /nfs/dbraw/zinc/37/19/95/355371995.db2.gz YMVLEGWQJWJUSQ-OAHLLOKOSA-N 1 2 291.326 0.909 50 0 CCAALO Cc1cccc2nc(C[N@H+]3CC[C@](F)(CO)C3)cc(=O)n12 ZINC000338588540 355371999 /nfs/dbraw/zinc/37/19/99/355371999.db2.gz YMVLEGWQJWJUSQ-OAHLLOKOSA-N 1 2 291.326 0.909 50 0 CCAALO COC(=O)N[C@H](C)C(=O)N1CCC(Cn2cc[nH+]c2)CC1 ZINC000584897603 359238422 /nfs/dbraw/zinc/23/84/22/359238422.db2.gz PFVOUHGUEXHFNA-LLVKDONJSA-N 1 2 294.355 0.866 50 0 CCAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)c1cnccn1)C2 ZINC000097198605 292847663 /nfs/dbraw/zinc/84/76/63/292847663.db2.gz TTYGESMLQLMTLR-JTQLQIEISA-N 1 2 257.297 0.726 50 0 CCAALO CCCS(=O)(=O)N1CC[C@H](C[NH+]2CCOCC2)C1 ZINC000096428470 256757399 /nfs/dbraw/zinc/75/73/99/256757399.db2.gz ZQRKSXHQARESTD-GFCCVEGCSA-N 1 2 276.402 0.380 50 0 CCAALO Cc1ccnc([C@@H](NC(=O)[C@H]2C[N@H+](C)CCO2)C2CC2)n1 ZINC000095979743 256882364 /nfs/dbraw/zinc/88/23/64/256882364.db2.gz CUIDIAYEHLUGPE-OLZOCXBDSA-N 1 2 290.367 0.683 50 0 CCAALO Cc1ccnc([C@@H](NC(=O)[C@H]2C[N@@H+](C)CCO2)C2CC2)n1 ZINC000095979743 256882366 /nfs/dbraw/zinc/88/23/66/256882366.db2.gz CUIDIAYEHLUGPE-OLZOCXBDSA-N 1 2 290.367 0.683 50 0 CCAALO C[NH+]1CCN(CN2c3ccccc3C(=O)C2=O)CC1 ZINC000019536481 388793841 /nfs/dbraw/zinc/79/38/41/388793841.db2.gz IKMDHAUGGJHNHD-UHFFFAOYSA-N 1 2 259.309 0.421 50 0 CCAALO C[C@H](C(N)=O)[N@@H+]1CCCN(C(=O)c2cccc(F)c2)CC1 ZINC000032777306 388833766 /nfs/dbraw/zinc/83/37/66/388833766.db2.gz SSWGCPJOKOCZLI-LLVKDONJSA-N 1 2 293.342 0.847 50 0 CCAALO C[C@H](C(N)=O)[N@H+]1CCCN(C(=O)c2cccc(F)c2)CC1 ZINC000032777306 388833769 /nfs/dbraw/zinc/83/37/69/388833769.db2.gz SSWGCPJOKOCZLI-LLVKDONJSA-N 1 2 293.342 0.847 50 0 CCAALO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000035982161 388837876 /nfs/dbraw/zinc/83/78/76/388837876.db2.gz LOQGRIZFMIRFTQ-UHFFFAOYSA-N 1 2 254.355 0.931 50 0 CCAALO CNC(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000048149737 388886801 /nfs/dbraw/zinc/88/68/01/388886801.db2.gz YOMDCLXYEAKZPL-UHFFFAOYSA-N 1 2 263.341 0.948 50 0 CCAALO CC1CCN(C(=O)C[N@@H+]2CCCC[C@@H]2C(N)=O)CC1 ZINC000048230571 388888133 /nfs/dbraw/zinc/88/81/33/388888133.db2.gz SYQHGVMWWRZROJ-GFCCVEGCSA-N 1 2 267.373 0.585 50 0 CCAALO CC1CCN(C(=O)C[N@H+]2CCCC[C@@H]2C(N)=O)CC1 ZINC000048230571 388888135 /nfs/dbraw/zinc/88/81/35/388888135.db2.gz SYQHGVMWWRZROJ-GFCCVEGCSA-N 1 2 267.373 0.585 50 0 CCAALO CN(C)c1nc2c(c(N3CCC(O)CC3)n1)C[N@H+](C)CC2 ZINC000072168480 388959840 /nfs/dbraw/zinc/95/98/40/388959840.db2.gz CNOZWNDETYUCBJ-UHFFFAOYSA-N 1 2 291.399 0.492 50 0 CCAALO CN(C)c1nc2c(c(N3CCC(O)CC3)n1)C[N@@H+](C)CC2 ZINC000072168480 388959842 /nfs/dbraw/zinc/95/98/42/388959842.db2.gz CNOZWNDETYUCBJ-UHFFFAOYSA-N 1 2 291.399 0.492 50 0 CCAALO C[N@H+](CCc1nnc(C2CC2)[nH]1)[C@@H]1CCS(=O)(=O)C1 ZINC000065433433 388943378 /nfs/dbraw/zinc/94/33/78/388943378.db2.gz KRJAPDYHVACAGL-SNVBAGLBSA-N 1 2 284.385 0.344 50 0 CCAALO C[N@@H+](CCc1nnc(C2CC2)[nH]1)[C@@H]1CCS(=O)(=O)C1 ZINC000065433433 388943381 /nfs/dbraw/zinc/94/33/81/388943381.db2.gz KRJAPDYHVACAGL-SNVBAGLBSA-N 1 2 284.385 0.344 50 0 CCAALO C[N@H+](CCc1nc(C2CC2)n[nH]1)[C@@H]1CCS(=O)(=O)C1 ZINC000065433433 388943382 /nfs/dbraw/zinc/94/33/82/388943382.db2.gz KRJAPDYHVACAGL-SNVBAGLBSA-N 1 2 284.385 0.344 50 0 CCAALO C[N@@H+](CCc1nc(C2CC2)n[nH]1)[C@@H]1CCS(=O)(=O)C1 ZINC000065433433 388943385 /nfs/dbraw/zinc/94/33/85/388943385.db2.gz KRJAPDYHVACAGL-SNVBAGLBSA-N 1 2 284.385 0.344 50 0 CCAALO O[C@@H](CNc1ncc(Cl)cc1F)C[NH+]1CCOCC1 ZINC000079024056 388993217 /nfs/dbraw/zinc/99/32/17/388993217.db2.gz OHZNNJCQQCRJQB-JTQLQIEISA-N 1 2 289.738 0.979 50 0 CCAALO CC(C)Cn1cc[nH+]c1CNS(=O)(=O)c1c[nH]cn1 ZINC000096000331 389043502 /nfs/dbraw/zinc/04/35/02/389043502.db2.gz YZNQNMIJFCRLDG-UHFFFAOYSA-N 1 2 283.357 0.741 50 0 CCAALO CCn1cc(C[N@H+](C)CC(=O)NC[C@H]2CCCO2)c(C)n1 ZINC000426530780 389671757 /nfs/dbraw/zinc/67/17/57/389671757.db2.gz ISHARCMGCAHADL-CQSZACIVSA-N 1 2 294.399 0.938 50 0 CCAALO CCn1cc(C[N@@H+](C)CC(=O)NC[C@H]2CCCO2)c(C)n1 ZINC000426530780 389671761 /nfs/dbraw/zinc/67/17/61/389671761.db2.gz ISHARCMGCAHADL-CQSZACIVSA-N 1 2 294.399 0.938 50 0 CCAALO CCN(Cc1noc(C)n1)C(=O)NCc1[nH]cc[nH+]1 ZINC000426684375 389677212 /nfs/dbraw/zinc/67/72/12/389677212.db2.gz ISBYGRFJLWGYIF-UHFFFAOYSA-N 1 2 264.289 0.833 50 0 CCAALO CC[C@@H](C)[NH+]1CCN(c2nc3[nH]ncc3c(=O)[nH]2)CC1 ZINC000580402525 390243295 /nfs/dbraw/zinc/24/32/95/390243295.db2.gz PUMDECSTELDNCQ-SECBINFHSA-N 1 2 276.344 0.979 50 0 CCAALO CCCCNC(=O)[C@H](C)[N@@H+]1CCO[C@@H](Cn2ccnn2)C1 ZINC000585116236 390356726 /nfs/dbraw/zinc/35/67/26/390356726.db2.gz MXRKVFIUTVXGFQ-QWHCGFSZSA-N 1 2 295.387 0.284 50 0 CCAALO CCCCNC(=O)[C@H](C)[N@H+]1CCO[C@@H](Cn2ccnn2)C1 ZINC000585116236 390356729 /nfs/dbraw/zinc/35/67/29/390356729.db2.gz MXRKVFIUTVXGFQ-QWHCGFSZSA-N 1 2 295.387 0.284 50 0 CCAALO CCCCNC(=O)[C@H](C)[N@@H+]1CCO[C@H](Cn2ccnn2)C1 ZINC000585116237 390357090 /nfs/dbraw/zinc/35/70/90/390357090.db2.gz MXRKVFIUTVXGFQ-STQMWFEESA-N 1 2 295.387 0.284 50 0 CCAALO CCCCNC(=O)[C@H](C)[N@H+]1CCO[C@H](Cn2ccnn2)C1 ZINC000585116237 390357094 /nfs/dbraw/zinc/35/70/94/390357094.db2.gz MXRKVFIUTVXGFQ-STQMWFEESA-N 1 2 295.387 0.284 50 0 CCAALO COC[C@@H](NC(=O)Cn1cc[nH+]c1)c1ccccn1 ZINC000219832241 533353294 /nfs/dbraw/zinc/35/32/94/533353294.db2.gz DZEZLTJOBMFLAL-GFCCVEGCSA-N 1 2 260.297 0.782 50 0 CCAALO C[C@@H](c1ccsc1)[NH+]1CCN(C(=O)CC(N)=O)CC1 ZINC000274192354 287157897 /nfs/dbraw/zinc/15/78/97/287157897.db2.gz GIDNNBVZQYSEFJ-JTQLQIEISA-N 1 2 281.381 0.829 50 0 CCAALO C[C@@H](Nc1[nH+]cnc2c1cnn2C)c1nncn1C ZINC000048337094 411656164 /nfs/dbraw/zinc/65/61/64/411656164.db2.gz WKPCIKBYQFSVTN-SSDOTTSWSA-N 1 2 258.289 0.665 50 0 CCAALO O=C(NCC[NH+]1CCOCC1)c1n[nH]c2c1CCCC2 ZINC000062065982 411687062 /nfs/dbraw/zinc/68/70/62/411687062.db2.gz CQUDUWSLWFRJKT-UHFFFAOYSA-N 1 2 278.356 0.351 50 0 CCAALO Cn1ccc(NC(=S)NCC[NH+]2CCOCC2)n1 ZINC000020428459 171193837 /nfs/dbraw/zinc/19/38/37/171193837.db2.gz VBMKFVJZDHNUIA-UHFFFAOYSA-N 1 2 269.374 0.039 50 0 CCAALO O=C(c1ccc(=O)[nH]c1)N1CC[NH+](Cc2ccco2)CC1 ZINC000037497076 173236685 /nfs/dbraw/zinc/23/66/85/173236685.db2.gz HFWOQDFEBPIFOE-UHFFFAOYSA-N 1 2 287.319 0.926 50 0 CCAALO CC(=O)N1CC[NH+](C[C@H](O)COc2ccccc2F)CC1 ZINC000040459215 174269055 /nfs/dbraw/zinc/26/90/55/174269055.db2.gz KZDWHIBJFIIIBS-ZDUSSCGKSA-N 1 2 296.342 0.730 50 0 CCAALO Cc1cc(C)n(CC(=O)NCC(C)(C)[NH+]2CCOCC2)n1 ZINC000044890502 175272904 /nfs/dbraw/zinc/27/29/04/175272904.db2.gz SOHPPOXLGRQIIF-UHFFFAOYSA-N 1 2 294.399 0.727 50 0 CCAALO CC(C)(Cc1ccc(F)cc1)NC(=O)[C@H]1C[NH2+]CC(=O)N1 ZINC000071639563 176238691 /nfs/dbraw/zinc/23/86/91/176238691.db2.gz FSZCHQZGQLGHMF-GFCCVEGCSA-N 1 2 293.342 0.351 50 0 CCAALO NC(=O)[C@@H]1Cc2ccccc2C[N@@H+]1CCn1cccn1 ZINC000071824670 176271368 /nfs/dbraw/zinc/27/13/68/176271368.db2.gz VYEJKBCHOGVYFC-AWEZNQCLSA-N 1 2 270.336 0.795 50 0 CCAALO NC(=O)[C@@H]1Cc2ccccc2C[N@H+]1CCn1cccn1 ZINC000071824670 176271369 /nfs/dbraw/zinc/27/13/69/176271369.db2.gz VYEJKBCHOGVYFC-AWEZNQCLSA-N 1 2 270.336 0.795 50 0 CCAALO CCC(CC)(CO)NC(=O)NCC[NH+]1CCOCC1 ZINC000072312631 176367620 /nfs/dbraw/zinc/36/76/20/176367620.db2.gz UZKLENMAMISPMG-UHFFFAOYSA-N 1 2 273.377 0.169 50 0 CCAALO c1cnc(C[N@H+]2CCC[C@@H]2CN2CCOCC2)nc1 ZINC000192044365 335089044 /nfs/dbraw/zinc/08/90/44/335089044.db2.gz OPSSNNBVWFVLIG-CYBMUJFWSA-N 1 2 262.357 0.773 50 0 CCAALO c1cnc(C[N@@H+]2CCC[C@@H]2CN2CCOCC2)nc1 ZINC000192044365 335089045 /nfs/dbraw/zinc/08/90/45/335089045.db2.gz OPSSNNBVWFVLIG-CYBMUJFWSA-N 1 2 262.357 0.773 50 0 CCAALO c1cnc(CN2CCC[C@@H]2C[NH+]2CCOCC2)nc1 ZINC000192044365 335089046 /nfs/dbraw/zinc/08/90/46/335089046.db2.gz OPSSNNBVWFVLIG-CYBMUJFWSA-N 1 2 262.357 0.773 50 0 CCAALO CC(C)(C)[C@H](O)C[NH+]1CCN(CCS(C)(=O)=O)CC1 ZINC000069655749 278537592 /nfs/dbraw/zinc/53/75/92/278537592.db2.gz WCYGBKYNVCDNFH-GFCCVEGCSA-N 1 2 292.445 0.056 50 0 CCAALO C[C@@H]1CN(c2nc[nH+]c3c2NC(=O)CN3)C[C@@H](C)O1 ZINC000041121659 288283841 /nfs/dbraw/zinc/28/38/41/288283841.db2.gz YINXZDUFSWQANN-HTQZYQBOSA-N 1 2 263.301 0.454 50 0 CCAALO C[C@@H]1CN(c2[nH+]cnc3c2NC(=O)CN3)C[C@@H](C)O1 ZINC000041121659 288283843 /nfs/dbraw/zinc/28/38/43/288283843.db2.gz YINXZDUFSWQANN-HTQZYQBOSA-N 1 2 263.301 0.454 50 0 CCAALO Cc1cc(C[N@@H+]2CCCC[C@H]2CNS(C)(=O)=O)no1 ZINC000069348733 301273329 /nfs/dbraw/zinc/27/33/29/301273329.db2.gz LLAYFMXVZLYVDV-LBPRGKRZSA-N 1 2 287.385 0.887 50 0 CCAALO Cc1cc(C[N@H+]2CCCC[C@H]2CNS(C)(=O)=O)no1 ZINC000069348733 301273333 /nfs/dbraw/zinc/27/33/33/301273333.db2.gz LLAYFMXVZLYVDV-LBPRGKRZSA-N 1 2 287.385 0.887 50 0 CCAALO CN(CCn1cc[nH+]c1)C(=O)NCCCc1cnn(C)c1 ZINC000534577178 328310310 /nfs/dbraw/zinc/31/03/10/328310310.db2.gz MFLZJXFKGMDFFH-UHFFFAOYSA-N 1 2 290.371 0.891 50 0 CCAALO CC[C@@H](CNc1cncc(C(N)=O)n1)[NH+]1CCOCC1 ZINC000534644692 328330406 /nfs/dbraw/zinc/33/04/06/328330406.db2.gz XDUVSVANYRCMKN-JTQLQIEISA-N 1 2 279.344 0.098 50 0 CCAALO CCC(=O)NCCNc1cc(-n2ccc(C)n2)nc[nH+]1 ZINC000072438061 327110645 /nfs/dbraw/zinc/11/06/45/327110645.db2.gz USABUBJNVCXKEI-UHFFFAOYSA-N 1 2 274.328 0.909 50 0 CCAALO O=C(C1=NN(c2ccccc2)CC1=O)N1CC[NH2+]CC1 ZINC000238161226 518202284 /nfs/dbraw/zinc/20/22/84/518202284.db2.gz OVLUFAAIMUCLIL-UHFFFAOYSA-N 1 2 272.308 0.623 50 0 CCAALO C[C@@H]1CN(C(=O)NCC[N@@H+]2CCOCC2(C)C)C[C@H](C)O1 ZINC000170836682 524809096 /nfs/dbraw/zinc/80/90/96/524809096.db2.gz LUQFTODENZXYTI-BETUJISGSA-N 1 2 299.415 0.916 50 0 CCAALO C[C@@H]1CN(C(=O)NCC[N@H+]2CCOCC2(C)C)C[C@H](C)O1 ZINC000170836682 524809108 /nfs/dbraw/zinc/80/91/08/524809108.db2.gz LUQFTODENZXYTI-BETUJISGSA-N 1 2 299.415 0.916 50 0 CCAALO OCCN1CC[NH+](C[C@H](O)COc2cccc(F)c2)CC1 ZINC000022037285 527554098 /nfs/dbraw/zinc/55/40/98/527554098.db2.gz WKIOMTWXDWZVFP-AWEZNQCLSA-N 1 2 298.358 0.175 50 0 CCAALO COCc1noc(C[N@H+]2C[C@H]3CCC[C@@H](C2)N(C)C3=O)n1 ZINC000670454867 545236071 /nfs/dbraw/zinc/23/60/71/545236071.db2.gz FAXMMXZIFYXRPG-MNOVXSKESA-N 1 2 294.355 0.659 50 0 CCAALO COCc1noc(C[N@@H+]2C[C@H]3CCC[C@@H](C2)N(C)C3=O)n1 ZINC000670454867 545236072 /nfs/dbraw/zinc/23/60/72/545236072.db2.gz FAXMMXZIFYXRPG-MNOVXSKESA-N 1 2 294.355 0.659 50 0 CCAALO CS(=O)(=O)CC[N@@H+]1CCCN(C(=O)C2CCC2)CC1 ZINC000670458289 545236351 /nfs/dbraw/zinc/23/63/51/545236351.db2.gz NAMBLVFYWHQFGY-UHFFFAOYSA-N 1 2 288.413 0.365 50 0 CCAALO CS(=O)(=O)CC[N@H+]1CCCN(C(=O)C2CCC2)CC1 ZINC000670458289 545236352 /nfs/dbraw/zinc/23/63/52/545236352.db2.gz NAMBLVFYWHQFGY-UHFFFAOYSA-N 1 2 288.413 0.365 50 0 CCAALO C[N@@H+]1CCN(S(=O)(=O)c2ccccc2)C[C@@H]1CCO ZINC000670463009 545236625 /nfs/dbraw/zinc/23/66/25/545236625.db2.gz XJVUYIUQDGZAJS-LBPRGKRZSA-N 1 2 284.381 0.374 50 0 CCAALO C[N@H+]1CCN(S(=O)(=O)c2ccccc2)C[C@@H]1CCO ZINC000670463009 545236626 /nfs/dbraw/zinc/23/66/26/545236626.db2.gz XJVUYIUQDGZAJS-LBPRGKRZSA-N 1 2 284.381 0.374 50 0 CCAALO CC(C)(C)[C@@H](Cn1cc[nH+]c1)NC(=O)CNC(N)=O ZINC000798321036 614021763 /nfs/dbraw/zinc/02/17/63/614021763.db2.gz KHAREONSKFKWRH-SECBINFHSA-N 1 2 267.333 0.082 50 0 CCAALO Cc1cc(CNS(=O)(=O)N2CC[NH+](C)CC2)cnc1C ZINC000823791250 821541804 /nfs/dbraw/zinc/54/18/04/821541804.db2.gz LHZZHLZRBOADBF-UHFFFAOYSA-N 1 2 298.412 0.280 50 0 CCAALO CC[C@H]1C(=O)NCCN1Cc1csc(C[NH+](C)C)n1 ZINC000585117804 839608917 /nfs/dbraw/zinc/60/89/17/839608917.db2.gz XHBZPFYKCCTAOH-NSHDSACASA-N 1 2 282.413 0.915 50 0 CCAALO Cc1ccnc([C@H](NC(=O)[C@@H]2C[N@H+](C)CCO2)C2CC2)n1 ZINC000095979740 185052650 /nfs/dbraw/zinc/05/26/50/185052650.db2.gz CUIDIAYEHLUGPE-QWHCGFSZSA-N 1 2 290.367 0.683 50 0 CCAALO Cc1ccnc([C@H](NC(=O)[C@@H]2C[N@@H+](C)CCO2)C2CC2)n1 ZINC000095979740 185052651 /nfs/dbraw/zinc/05/26/51/185052651.db2.gz CUIDIAYEHLUGPE-QWHCGFSZSA-N 1 2 290.367 0.683 50 0 CCAALO C[C@H]1CN=C(N2CC[NH+](CCn3cncn3)CC2)S1 ZINC000095408959 349608160 /nfs/dbraw/zinc/60/81/60/349608160.db2.gz PDUCRMCYXSOOPL-NSHDSACASA-N 1 2 280.401 0.387 50 0 CCAALO CCCS(=O)(=O)N1CC[NH+](C[C@H](O)CC)CC1 ZINC000095381641 349605254 /nfs/dbraw/zinc/60/52/54/349605254.db2.gz XAYYRSVOTHLWEM-LLVKDONJSA-N 1 2 264.391 0.115 50 0 CCAALO O=C(NCC[NH+]1CCOCC1)NCc1cc(Cl)ccn1 ZINC000095461062 349613789 /nfs/dbraw/zinc/61/37/89/349613789.db2.gz CTZORBPWAZJHID-UHFFFAOYSA-N 1 2 298.774 0.866 50 0 CCAALO Cc1cc(CN(C)c2[nH+]cnc3c2cnn3CCO)no1 ZINC000097200214 349632574 /nfs/dbraw/zinc/63/25/74/349632574.db2.gz PMBBKDNMBZXGQD-UHFFFAOYSA-N 1 2 288.311 0.751 50 0 CCAALO O=C(N[C@@H]1CCc2[nH+]ccn2C1)c1cnn2cccnc12 ZINC000097197748 349632904 /nfs/dbraw/zinc/63/29/04/349632904.db2.gz QSNCEPNVTDHCBH-SNVBAGLBSA-N 1 2 282.307 0.671 50 0 CCAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)c1cnsn1)C2 ZINC000097199249 349633058 /nfs/dbraw/zinc/63/30/58/349633058.db2.gz JCORSZDMEGYFJB-QMMMGPOBSA-N 1 2 263.326 0.788 50 0 CCAALO CC1(C)SC[C@H](C(=O)NCCc2c[nH+]c[nH]2)NC1=O ZINC000097295211 349638220 /nfs/dbraw/zinc/63/82/20/349638220.db2.gz GNIOSOGKCLEFSG-SECBINFHSA-N 1 2 282.369 0.079 50 0 CCAALO CC1(C)SC[C@H](C(=O)NCCc2c[nH]c[nH+]2)NC1=O ZINC000097295211 349638222 /nfs/dbraw/zinc/63/82/22/349638222.db2.gz GNIOSOGKCLEFSG-SECBINFHSA-N 1 2 282.369 0.079 50 0 CCAALO c1cnn(C[C@H]2C[N@H+](Cc3c[nH]cn3)CCCO2)c1 ZINC000097402525 349639615 /nfs/dbraw/zinc/63/96/15/349639615.db2.gz OHJBGRDDLNDJPI-CYBMUJFWSA-N 1 2 261.329 0.897 50 0 CCAALO c1cnn(C[C@H]2C[N@@H+](Cc3c[nH]cn3)CCCO2)c1 ZINC000097402525 349639619 /nfs/dbraw/zinc/63/96/19/349639619.db2.gz OHJBGRDDLNDJPI-CYBMUJFWSA-N 1 2 261.329 0.897 50 0 CCAALO c1cnn(C[C@H]2C[N@H+](Cc3cnc[nH]3)CCCO2)c1 ZINC000097402525 349639625 /nfs/dbraw/zinc/63/96/25/349639625.db2.gz OHJBGRDDLNDJPI-CYBMUJFWSA-N 1 2 261.329 0.897 50 0 CCAALO c1cnn(C[C@H]2C[N@@H+](Cc3cnc[nH]3)CCCO2)c1 ZINC000097402525 349639628 /nfs/dbraw/zinc/63/96/28/349639628.db2.gz OHJBGRDDLNDJPI-CYBMUJFWSA-N 1 2 261.329 0.897 50 0 CCAALO O=C1[C@@H]2CC(Cl)=CC[C@@H]2C(=O)N1CC[NH+]1CCOCC1 ZINC000101815288 349670510 /nfs/dbraw/zinc/67/05/10/349670510.db2.gz ZFVOIDZFVVBEQC-NWDGAFQWSA-N 1 2 298.770 0.836 50 0 CCAALO C[C@@H]1CCCN(c2cc(NC[C@H](O)CO)[nH+]cn2)C1 ZINC000133462810 136390190 /nfs/dbraw/zinc/39/01/90/136390190.db2.gz HNJAKRQMXDAYSU-MNOVXSKESA-N 1 2 266.345 0.478 50 0 CCAALO C[C@@H]1CCCN(c2cc(NC[C@H](O)CO)nc[nH+]2)C1 ZINC000133462810 136390191 /nfs/dbraw/zinc/39/01/91/136390191.db2.gz HNJAKRQMXDAYSU-MNOVXSKESA-N 1 2 266.345 0.478 50 0 CCAALO C[C@@H](C(=O)N1C[C@@H](C)[C@@H]([NH+]2CCOCC2)C1)n1cncn1 ZINC000107057415 295752300 /nfs/dbraw/zinc/75/23/00/295752300.db2.gz ZXUIXPJVJKFOLF-AGIUHOORSA-N 1 2 293.371 0.018 50 0 CCAALO CCn1c2ccccc2nc1C[NH+](CCO)CCO ZINC000004386061 347994583 /nfs/dbraw/zinc/99/45/83/347994583.db2.gz OVAXWTAZNKLPAI-UHFFFAOYSA-N 1 2 263.341 0.843 50 0 CCAALO COCCNC(=O)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000019593577 348065859 /nfs/dbraw/zinc/06/58/59/348065859.db2.gz RXSMWTQWBLLAAX-UHFFFAOYSA-N 1 2 278.352 0.895 50 0 CCAALO Cc1cc(=O)n2ccc(C[NH+]3CCOCC3)c(O)c2n1 ZINC000019771400 348068925 /nfs/dbraw/zinc/06/89/25/348068925.db2.gz CSLDLWZJSCNZPW-UHFFFAOYSA-N 1 2 275.308 0.541 50 0 CCAALO COc1ccc(OC[C@H](O)C[NH+]2CCOCC2)cc1 ZINC000019760408 348069282 /nfs/dbraw/zinc/06/92/82/348069282.db2.gz OWXARFYNABKCRR-GFCCVEGCSA-N 1 2 267.325 0.767 50 0 CCAALO O=C(NCC[NH+]1CCOCC1)c1ccc(O)cc1 ZINC000019839859 348072140 /nfs/dbraw/zinc/07/21/40/348072140.db2.gz SNBVZWGTRKSYQP-UHFFFAOYSA-N 1 2 250.298 0.454 50 0 CCAALO CCCc1noc(C[N@H+](C)C[C@H]2COCCO2)n1 ZINC000015065908 348038294 /nfs/dbraw/zinc/03/82/94/348038294.db2.gz NNZFNHHWVZEHQY-JTQLQIEISA-N 1 2 255.318 0.869 50 0 CCAALO CCCc1noc(C[N@@H+](C)C[C@H]2COCCO2)n1 ZINC000015065908 348038297 /nfs/dbraw/zinc/03/82/97/348038297.db2.gz NNZFNHHWVZEHQY-JTQLQIEISA-N 1 2 255.318 0.869 50 0 CCAALO C[C@@H](C(N)=O)[NH+]1CCN(c2ccccc2F)CC1 ZINC000015480177 348041266 /nfs/dbraw/zinc/04/12/66/348041266.db2.gz NXEQQNWQHXKYTN-JTQLQIEISA-N 1 2 251.305 0.822 50 0 CCAALO CCO[C@@H](C)C(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000040523603 348237147 /nfs/dbraw/zinc/23/71/47/348237147.db2.gz ZRUXJYQLTRIUDO-LBPRGKRZSA-N 1 2 293.367 0.959 50 0 CCAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)CN1CCSC1=O ZINC000042513049 348282995 /nfs/dbraw/zinc/28/29/95/348282995.db2.gz UPCAJTXXXIHYHI-VIFPVBQESA-N 1 2 268.342 0.557 50 0 CCAALO C[C@@H](CNC(=O)[C@H](C)OCC(F)(F)F)[NH+]1CCOCC1 ZINC000043036177 348303927 /nfs/dbraw/zinc/30/39/27/348303927.db2.gz PPRJHUZPANIYQJ-UWVGGRQHSA-N 1 2 298.305 0.791 50 0 CCAALO C[C@H](CO)NC(=O)NCc1cc[nH+]c(N2CCOCC2)c1 ZINC000044953883 348330483 /nfs/dbraw/zinc/33/04/83/348330483.db2.gz LZMRKMYNUZODHI-LLVKDONJSA-N 1 2 294.355 0.098 50 0 CCAALO Cc1cc(CN(C)C(=O)NC[C@@H](C)[NH+]2CCOCC2)no1 ZINC000044969247 348331430 /nfs/dbraw/zinc/33/14/30/348331430.db2.gz RCONYXORLHLNQF-LLVKDONJSA-N 1 2 296.371 0.845 50 0 CCAALO C[C@@H](CNS(C)(=O)=O)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000058045407 348620500 /nfs/dbraw/zinc/62/05/00/348620500.db2.gz QDMYPRKRRPHHSX-LPEHRKFASA-N 1 2 250.364 0.033 50 0 CCAALO C[C@@H](CNS(C)(=O)=O)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000058045407 348620501 /nfs/dbraw/zinc/62/05/01/348620501.db2.gz QDMYPRKRRPHHSX-LPEHRKFASA-N 1 2 250.364 0.033 50 0 CCAALO CCOc1ccc(C(=O)NC[C@H]2C[N@H+](C)CCO2)cn1 ZINC000058404870 348626620 /nfs/dbraw/zinc/62/66/20/348626620.db2.gz NCADEXBHTLNZQT-LBPRGKRZSA-N 1 2 279.340 0.541 50 0 CCAALO CCOc1ccc(C(=O)NC[C@H]2C[N@@H+](C)CCO2)cn1 ZINC000058404870 348626622 /nfs/dbraw/zinc/62/66/22/348626622.db2.gz NCADEXBHTLNZQT-LBPRGKRZSA-N 1 2 279.340 0.541 50 0 CCAALO CCc1ncncc1C(=O)NCC[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000065447596 348716376 /nfs/dbraw/zinc/71/63/76/348716376.db2.gz CTNOBRUWFAXYBE-TXEJJXNPSA-N 1 2 292.383 0.878 50 0 CCAALO CCc1ncncc1C(=O)NCC[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000065447596 348716378 /nfs/dbraw/zinc/71/63/78/348716378.db2.gz CTNOBRUWFAXYBE-TXEJJXNPSA-N 1 2 292.383 0.878 50 0 CCAALO Cn1cccc(C(=O)NCC(C)(C)[NH+]2CCOCC2)c1=O ZINC000065497334 348719487 /nfs/dbraw/zinc/71/94/87/348719487.db2.gz JXLGVNNMVCMWGQ-UHFFFAOYSA-N 1 2 293.367 0.226 50 0 CCAALO COc1ccc(CC[NH+]2CCN(S(C)(=O)=O)CC2)cc1 ZINC000065592421 348723138 /nfs/dbraw/zinc/72/31/38/348723138.db2.gz FQXWTWOASFIIPB-UHFFFAOYSA-N 1 2 298.408 0.815 50 0 CCAALO Cn1cc(C(=O)NCC[NH+]2CCOCC2)c2cccnc21 ZINC000065216567 348707626 /nfs/dbraw/zinc/70/76/26/348707626.db2.gz KOLHSQXHSSCOAA-UHFFFAOYSA-N 1 2 288.351 0.635 50 0 CCAALO Cc1ncnc2c1CCC(=O)N2CCC[NH+]1CCOCC1 ZINC000065289220 348710180 /nfs/dbraw/zinc/71/01/80/348710180.db2.gz BXFDHDQGNUMORV-UHFFFAOYSA-N 1 2 290.367 0.787 50 0 CCAALO Nc1nc(N2CCOCC2)cc(NCc2ccncc2)[nH+]1 ZINC000065371205 348711863 /nfs/dbraw/zinc/71/18/63/348711863.db2.gz RMIDGFUJORGBDU-UHFFFAOYSA-N 1 2 286.339 0.903 50 0 CCAALO Nc1nc(NCc2ccncc2)cc(N2CCOCC2)[nH+]1 ZINC000065371205 348711867 /nfs/dbraw/zinc/71/18/67/348711867.db2.gz RMIDGFUJORGBDU-UHFFFAOYSA-N 1 2 286.339 0.903 50 0 CCAALO O=S(=O)(Cc1ccccc1)N1CC[NH+](CCCO)CC1 ZINC000067132922 348767381 /nfs/dbraw/zinc/76/73/81/348767381.db2.gz VOEDIDNPQPCNCL-UHFFFAOYSA-N 1 2 298.408 0.516 50 0 CCAALO C[C@H](CN(C)C(=O)c1c(O)cccc1O)[NH+]1CCOCC1 ZINC000067788922 348785202 /nfs/dbraw/zinc/78/52/02/348785202.db2.gz CBPSXCMMFBDSRE-LLVKDONJSA-N 1 2 294.351 0.891 50 0 CCAALO CC(C)(C)NC(=O)C[NH2+][C@@H](C(N)=O)c1ccccc1 ZINC000068366352 348808157 /nfs/dbraw/zinc/80/81/57/348808157.db2.gz GTTGBPOKUYBLBG-GFCCVEGCSA-N 1 2 263.341 0.717 50 0 CCAALO CCc1nc2n(n1)C[C@@H]([NH2+][C@@H]1CCOC1=O)CC2 ZINC000069601584 348854460 /nfs/dbraw/zinc/85/44/60/348854460.db2.gz JIHXVEWSXVRDDJ-DTWKUNHWSA-N 1 2 250.302 0.060 50 0 CCAALO Cc1cnn(C2C[NH+]([C@H](C)C(=O)N3CCOCC3)C2)c1 ZINC000069661015 348857307 /nfs/dbraw/zinc/85/73/07/348857307.db2.gz CPELJIQDIMJHFY-GFCCVEGCSA-N 1 2 278.356 0.296 50 0 CCAALO CCOC[C@H](O)C[NH+]1CCN(C(=O)c2ccc(C)o2)CC1 ZINC000069810352 348862653 /nfs/dbraw/zinc/86/26/53/348862653.db2.gz JOAAIBSNSRWUST-CYBMUJFWSA-N 1 2 296.367 0.743 50 0 CCAALO NC(=O)C[NH+]1CCN(c2ccnc(-c3ccccc3)n2)CC1 ZINC000069900275 348865566 /nfs/dbraw/zinc/86/55/66/348865566.db2.gz BBDLVMVZNOPWES-UHFFFAOYSA-N 1 2 297.362 0.751 50 0 CCAALO C[C@H](c1cccnc1)N1CC[NH+]([C@H]2CCN(C)C2=O)CC1 ZINC000076040322 349064297 /nfs/dbraw/zinc/06/42/97/349064297.db2.gz ZKIMIHYUXUUXEH-HIFRSBDPSA-N 1 2 288.395 0.991 50 0 CCAALO C[C@H](c1cccnc1)[NH+]1CCN([C@H]2CCN(C)C2=O)CC1 ZINC000076040322 349064302 /nfs/dbraw/zinc/06/43/02/349064302.db2.gz ZKIMIHYUXUUXEH-HIFRSBDPSA-N 1 2 288.395 0.991 50 0 CCAALO Cc1cccc(OC[C@H](O)CNC(=O)Cn2cc[nH+]c2)c1 ZINC000089677590 179845360 /nfs/dbraw/zinc/84/53/60/179845360.db2.gz KVOADQJPBRCENK-CYBMUJFWSA-N 1 2 289.335 0.748 50 0 CCAALO CCc1nnsc1C(=O)N1CC[N@H+](C)C[C@@H]1C ZINC000089282688 349381505 /nfs/dbraw/zinc/38/15/05/349381505.db2.gz ZZZHOEDEOSZUEY-QMMMGPOBSA-N 1 2 254.359 0.877 50 0 CCAALO CCc1nnsc1C(=O)N1CC[N@@H+](C)C[C@@H]1C ZINC000089282688 349381507 /nfs/dbraw/zinc/38/15/07/349381507.db2.gz ZZZHOEDEOSZUEY-QMMMGPOBSA-N 1 2 254.359 0.877 50 0 CCAALO C[C@H](CNC(=O)c1nccnc1N)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000106056217 186100740 /nfs/dbraw/zinc/10/07/40/186100740.db2.gz OKNRNSJGURZOEF-MXWKQRLJSA-N 1 2 293.371 0.286 50 0 CCAALO C[C@H](CNC(=O)c1nccnc1N)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000106056217 186100742 /nfs/dbraw/zinc/10/07/42/186100742.db2.gz OKNRNSJGURZOEF-MXWKQRLJSA-N 1 2 293.371 0.286 50 0 CCAALO Cc1nc(CN2CCC[N@@H+]([C@H]3C[C@@H](C)OC3=O)CC2)no1 ZINC000106868780 186143895 /nfs/dbraw/zinc/14/38/95/186143895.db2.gz BVBPAVWNFNHVLJ-PWSUYJOCSA-N 1 2 294.355 0.590 50 0 CCAALO Cc1nc(CN2CCC[N@H+]([C@H]3C[C@@H](C)OC3=O)CC2)no1 ZINC000106868780 186143897 /nfs/dbraw/zinc/14/38/97/186143897.db2.gz BVBPAVWNFNHVLJ-PWSUYJOCSA-N 1 2 294.355 0.590 50 0 CCAALO C[C@H]1CN(Cc2nc(N(C)C)no2)C[C@@H]1[NH+]1CCOCC1 ZINC000192739404 351795855 /nfs/dbraw/zinc/79/58/55/351795855.db2.gz QSVQIRHBMCLCKQ-RYUDHWBXSA-N 1 2 295.387 0.288 50 0 CCAALO C[C@H]1C[N@H+](Cc2nc(N(C)C)no2)C[C@@H]1N1CCOCC1 ZINC000192739404 351795858 /nfs/dbraw/zinc/79/58/58/351795858.db2.gz QSVQIRHBMCLCKQ-RYUDHWBXSA-N 1 2 295.387 0.288 50 0 CCAALO C[C@H]1C[N@@H+](Cc2nc(N(C)C)no2)C[C@@H]1N1CCOCC1 ZINC000192739404 351795860 /nfs/dbraw/zinc/79/58/60/351795860.db2.gz QSVQIRHBMCLCKQ-RYUDHWBXSA-N 1 2 295.387 0.288 50 0 CCAALO CNC(=O)[C@@H]1CCCC[N@@H+]1Cc1cnc(COC)nc1 ZINC000215389866 351936126 /nfs/dbraw/zinc/93/61/26/351936126.db2.gz BVXXWCKOHVDSPO-LBPRGKRZSA-N 1 2 278.356 0.724 50 0 CCAALO CNC(=O)[C@@H]1CCCC[N@H+]1Cc1cnc(COC)nc1 ZINC000215389866 351936129 /nfs/dbraw/zinc/93/61/29/351936129.db2.gz BVXXWCKOHVDSPO-LBPRGKRZSA-N 1 2 278.356 0.724 50 0 CCAALO COC(=O)CN(CC[NH+]1CCOCC1)Cc1ccccc1 ZINC000216637202 351943233 /nfs/dbraw/zinc/94/32/33/351943233.db2.gz DFFWWMVSRRFCEG-UHFFFAOYSA-N 1 2 292.379 0.994 50 0 CCAALO CCOC(=O)N1CCN(Cc2[nH+]ccn2CCOC)CC1 ZINC000219182903 351965144 /nfs/dbraw/zinc/96/51/44/351965144.db2.gz QYVHPWKAHWFGNL-UHFFFAOYSA-N 1 2 296.371 0.804 50 0 CCAALO CC(C)Cc1cc(CNC(=O)C[N@@H+]2CCC[C@H](O)C2)on1 ZINC000221355155 351978150 /nfs/dbraw/zinc/97/81/50/351978150.db2.gz RFJSBOWMCGMUCP-ZDUSSCGKSA-N 1 2 295.383 0.946 50 0 CCAALO CC(C)Cc1cc(CNC(=O)C[N@H+]2CCC[C@H](O)C2)on1 ZINC000221355155 351978157 /nfs/dbraw/zinc/97/81/57/351978157.db2.gz RFJSBOWMCGMUCP-ZDUSSCGKSA-N 1 2 295.383 0.946 50 0 CCAALO CCc1nc2n(n1)C[C@H]([NH2+][C@@H]1C[C@@H](C)OC1=O)CC2 ZINC000229462277 352091803 /nfs/dbraw/zinc/09/18/03/352091803.db2.gz VJRPQQKSIAWSOM-OPRDCNLKSA-N 1 2 264.329 0.449 50 0 CCAALO Cn1cc([C@H](NC(=O)Cc2c[nH]c[nH+]2)[C@H]2C[C@@H](O)C2)cn1 ZINC000244899798 352315271 /nfs/dbraw/zinc/31/52/71/352315271.db2.gz ZQHMCDODNAQYPI-LJWDBELGSA-N 1 2 289.339 0.314 50 0 CCAALO Cn1cc([C@H](NC(=O)Cc2c[nH+]c[nH]2)[C@H]2C[C@@H](O)C2)cn1 ZINC000244899798 352315275 /nfs/dbraw/zinc/31/52/75/352315275.db2.gz ZQHMCDODNAQYPI-LJWDBELGSA-N 1 2 289.339 0.314 50 0 CCAALO Cn1cc(C(=O)NC[C@@H]2Cn3cccc3C[N@@H+]2C)cn1 ZINC000257186740 352550728 /nfs/dbraw/zinc/55/07/28/352550728.db2.gz ZSWUAEPUYMSDPA-CYBMUJFWSA-N 1 2 273.340 0.466 50 0 CCAALO Cn1cc(C(=O)NC[C@@H]2Cn3cccc3C[N@H+]2C)cn1 ZINC000257186740 352550731 /nfs/dbraw/zinc/55/07/31/352550731.db2.gz ZSWUAEPUYMSDPA-CYBMUJFWSA-N 1 2 273.340 0.466 50 0 CCAALO CN(C[C@H](O)C[NH+]1CCOCC1)c1ccc(F)cn1 ZINC000252507614 352518372 /nfs/dbraw/zinc/51/83/72/352518372.db2.gz WPOYDMDQNWXQQI-LBPRGKRZSA-N 1 2 269.320 0.350 50 0 CCAALO O=C([C@H]1COC(=O)N1)N1CCC(n2cc[nH+]c2)CC1 ZINC000283117654 353482668 /nfs/dbraw/zinc/48/26/68/353482668.db2.gz SUTXKEIXVIYKIJ-SNVBAGLBSA-N 1 2 264.285 0.155 50 0 CCAALO CCn1cc(CC[N@@H+]2C[C@H](F)C[C@H]2C(N)=O)cn1 ZINC000286352688 353579759 /nfs/dbraw/zinc/57/97/59/353579759.db2.gz XWPSKNGXSJQGGH-MNOVXSKESA-N 1 2 254.309 0.343 50 0 CCAALO CCn1cc(CC[N@H+]2C[C@H](F)C[C@H]2C(N)=O)cn1 ZINC000286352688 353579762 /nfs/dbraw/zinc/57/97/62/353579762.db2.gz XWPSKNGXSJQGGH-MNOVXSKESA-N 1 2 254.309 0.343 50 0 CCAALO COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc(F)c2)C[NH2+]1 ZINC000299755894 354047816 /nfs/dbraw/zinc/04/78/16/354047816.db2.gz AFKDOBBZNAHHLB-MNOVXSKESA-N 1 2 266.272 0.459 50 0 CCAALO Cc1nnc(CN(C)C[C@@H](C)[NH+]2CCOCC2)s1 ZINC000299774724 354050721 /nfs/dbraw/zinc/05/07/21/354050721.db2.gz FXBVUAKFZDSMDP-SNVBAGLBSA-N 1 2 270.402 0.999 50 0 CCAALO Cc1nnc(C[N@@H+](C)C[C@@H](C)N2CCOCC2)s1 ZINC000299774724 354050723 /nfs/dbraw/zinc/05/07/23/354050723.db2.gz FXBVUAKFZDSMDP-SNVBAGLBSA-N 1 2 270.402 0.999 50 0 CCAALO Cc1nnc(C[N@H+](C)C[C@@H](C)N2CCOCC2)s1 ZINC000299774724 354050726 /nfs/dbraw/zinc/05/07/26/354050726.db2.gz FXBVUAKFZDSMDP-SNVBAGLBSA-N 1 2 270.402 0.999 50 0 CCAALO CC[N@@H+](Cc1noc(C)n1)C[C@H]1CC(=O)N(CCOC)C1 ZINC000299788774 354052791 /nfs/dbraw/zinc/05/27/91/354052791.db2.gz VJNYNIBUXOWKED-GFCCVEGCSA-N 1 2 296.371 0.695 50 0 CCAALO CC[N@H+](Cc1noc(C)n1)C[C@H]1CC(=O)N(CCOC)C1 ZINC000299788774 354052793 /nfs/dbraw/zinc/05/27/93/354052793.db2.gz VJNYNIBUXOWKED-GFCCVEGCSA-N 1 2 296.371 0.695 50 0 CCAALO Cn1[nH]c(C[N@@H+]2CCC[C@H](C(F)(F)F)C2)nc1=O ZINC000336395961 213253440 /nfs/dbraw/zinc/25/34/40/213253440.db2.gz LAJCXZBDUULMKC-ZETCQYMHSA-N 1 2 264.251 0.883 50 0 CCAALO Cn1[nH]c(C[N@H+]2CCC[C@H](C(F)(F)F)C2)nc1=O ZINC000336395961 213253443 /nfs/dbraw/zinc/25/34/43/213253443.db2.gz LAJCXZBDUULMKC-ZETCQYMHSA-N 1 2 264.251 0.883 50 0 CCAALO Cc1cc[nH+]cc1N1CCN(C(=O)c2ccc(=O)[nH]n2)CC1 ZINC000328781083 354248733 /nfs/dbraw/zinc/24/87/33/354248733.db2.gz JHOCOCBZHLARAJ-UHFFFAOYSA-N 1 2 299.334 0.848 50 0 CCAALO Cn1nncc1CN1CC[NH+](Cc2ccncc2)CC1 ZINC000329259919 202255174 /nfs/dbraw/zinc/25/51/74/202255174.db2.gz ALOUZTSRFHSRRY-UHFFFAOYSA-N 1 2 272.356 0.528 50 0 CCAALO Cc1c[nH]c(CN(C)C(=O)N[C@@H](C(=O)N(C)C)C(C)C)[nH+]1 ZINC000584887331 359226767 /nfs/dbraw/zinc/22/67/67/359226767.db2.gz BMZBBICRBMWNBJ-GFCCVEGCSA-N 1 2 295.387 0.972 50 0 CCAALO O=C(NCc1n[nH]c(-c2ccccc2)n1)[C@@H]1C[NH2+]CCO1 ZINC000584903745 359244479 /nfs/dbraw/zinc/24/44/79/359244479.db2.gz GQQYWLDBARZZBJ-NSHDSACASA-N 1 2 287.323 0.076 50 0 CCAALO O=C(NCc1nc(-c2ccccc2)n[nH]1)[C@@H]1C[NH2+]CCO1 ZINC000584903745 359244481 /nfs/dbraw/zinc/24/44/81/359244481.db2.gz GQQYWLDBARZZBJ-NSHDSACASA-N 1 2 287.323 0.076 50 0 CCAALO Cc1c[nH]c(C(=O)N(C)C[C@H](C)[NH+]2CCOCC2)n1 ZINC000584904144 359244560 /nfs/dbraw/zinc/24/45/60/359244560.db2.gz QPWCHZNUUXXFGH-NSHDSACASA-N 1 2 266.345 0.511 50 0 CCAALO O=C(C[N@H+]1CC[C@H](CO)[C@@H](O)C1)Nc1ccc(Cl)cn1 ZINC000514753660 249102411 /nfs/dbraw/zinc/10/24/11/249102411.db2.gz HWFUCDXKPDVLGA-KOLCDFICSA-N 1 2 299.758 0.349 50 0 CCAALO O=C(C[N@@H+]1CC[C@H](CO)[C@@H](O)C1)Nc1ccc(Cl)cn1 ZINC000514753660 249102413 /nfs/dbraw/zinc/10/24/13/249102413.db2.gz HWFUCDXKPDVLGA-KOLCDFICSA-N 1 2 299.758 0.349 50 0 CCAALO C[C@H](C(=O)NC1CC1)N1CC[NH+](Cc2cncs2)CC1 ZINC000123301957 284691920 /nfs/dbraw/zinc/69/19/20/284691920.db2.gz PFDPMKXPWRKJGY-LLVKDONJSA-N 1 2 294.424 0.928 50 0 CCAALO O=C1NCCCC[C@@H]1[NH+]1CCN(c2ncccn2)CC1 ZINC000040480385 296365387 /nfs/dbraw/zinc/36/53/87/296365387.db2.gz PXTYGXZYONCLMB-LBPRGKRZSA-N 1 2 275.356 0.267 50 0 CCAALO CC1=C(C(N)=O)[C@H](c2ccccc2F)N2NC=NC2=[NH+]1 ZINC000000071200 388752061 /nfs/dbraw/zinc/75/20/61/388752061.db2.gz JLNCOCZOGKEENW-NSHDSACASA-N 1 2 273.271 0.844 50 0 CCAALO CC(=O)N1CCC(n2cc(C[N@@H+]3CC[C@@H](O)C3)nn2)CC1 ZINC000023399157 388803851 /nfs/dbraw/zinc/80/38/51/388803851.db2.gz CYRJEMGADPZJOQ-CQSZACIVSA-N 1 2 293.371 0.028 50 0 CCAALO CC(=O)N1CCC(n2cc(C[N@H+]3CC[C@@H](O)C3)nn2)CC1 ZINC000023399157 388803856 /nfs/dbraw/zinc/80/38/56/388803856.db2.gz CYRJEMGADPZJOQ-CQSZACIVSA-N 1 2 293.371 0.028 50 0 CCAALO CC(C)[N@H+](CC(N)=O)CC(=O)N1CCCCCC1 ZINC000016419524 388790248 /nfs/dbraw/zinc/79/02/48/388790248.db2.gz MSBQAXWVUHLVCJ-UHFFFAOYSA-N 1 2 255.362 0.585 50 0 CCAALO CC(C)[N@@H+](CC(N)=O)CC(=O)N1CCCCCC1 ZINC000016419524 388790252 /nfs/dbraw/zinc/79/02/52/388790252.db2.gz MSBQAXWVUHLVCJ-UHFFFAOYSA-N 1 2 255.362 0.585 50 0 CCAALO COC(=O)c1ccc(C(=O)N2CC[NH+](C)CC2)s1 ZINC000047614651 388880455 /nfs/dbraw/zinc/88/04/55/388880455.db2.gz PXHIOVHPGRPMKB-UHFFFAOYSA-N 1 2 268.338 0.922 50 0 CCAALO Cc1noc(C)c1CC(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000046885518 388878279 /nfs/dbraw/zinc/87/82/79/388878279.db2.gz IAZYYVFDUNAEPC-JTQLQIEISA-N 1 2 281.356 0.671 50 0 CCAALO CN(CCCc1[nH+]ccn1C)C(=O)[C@@H]1CCCO1 ZINC000223330205 389143744 /nfs/dbraw/zinc/14/37/44/389143744.db2.gz ICZKCACTSSHWIM-NSHDSACASA-N 1 2 251.330 0.990 50 0 CCAALO Cc1[nH+]c2ccccn2c1CC(=O)NCCc1nncn1C ZINC000426739077 389678353 /nfs/dbraw/zinc/67/83/53/389678353.db2.gz PIUHEFYRBBCUEM-UHFFFAOYSA-N 1 2 298.350 0.673 50 0 CCAALO Cc1n[nH]c(C)c1CC(=O)NC(C)(C)C[NH+]1CCOCC1 ZINC000585114215 390356859 /nfs/dbraw/zinc/35/68/59/390356859.db2.gz NMNCMRZSBMXSDR-UHFFFAOYSA-N 1 2 294.399 0.796 50 0 CCAALO C[C@@H](C(=O)NCC[N@H+]1C[C@@H](C)O[C@@H](C)C1)n1cncn1 ZINC000106044805 533260991 /nfs/dbraw/zinc/26/09/91/533260991.db2.gz XNSBTSZKOIFSGO-TUAOUCFPSA-N 1 2 281.360 0.065 50 0 CCAALO C[C@@H](C(=O)NCC[N@@H+]1C[C@@H](C)O[C@@H](C)C1)n1cncn1 ZINC000106044805 533261000 /nfs/dbraw/zinc/26/10/00/533261000.db2.gz XNSBTSZKOIFSGO-TUAOUCFPSA-N 1 2 281.360 0.065 50 0 CCAALO CSCC[C@H](NC(C)=O)C(=O)NCc1ccc[nH+]c1N ZINC000219856348 533653165 /nfs/dbraw/zinc/65/31/65/533653165.db2.gz COYGQAIKCUOOBO-NSHDSACASA-N 1 2 296.396 0.538 50 0 CCAALO CCOC(=O)CC1(C)N2CC3(C)C[NH+]1CC(C)(C2)C3=O ZINC000096448093 285688429 /nfs/dbraw/zinc/68/84/29/285688429.db2.gz RPEQRBKDDHIJOC-UHFFFAOYSA-N 1 2 280.368 0.882 50 0 biogenic CCAALO CCO[C@@H]1C[C@@H]1C(=O)N1C[C@@H](C)[C@@H]([NH+]2CCOCC2)C1 ZINC000107057535 286300425 /nfs/dbraw/zinc/30/04/25/286300425.db2.gz MIQXGSLCAFRIKM-ZOBORPQBSA-N 1 2 282.384 0.591 50 0 CCAALO Cc1ccc(C(=O)N2CC[NH+](CCC(N)=O)CC2)s1 ZINC000049336796 411672386 /nfs/dbraw/zinc/67/23/86/411672386.db2.gz BTOCUFNYMNHGFU-UHFFFAOYSA-N 1 2 281.381 0.690 50 0 CCAALO COc1cc(C(=O)OCC[NH+]2CCOCC2)ccc1O ZINC000020232833 171095526 /nfs/dbraw/zinc/09/55/26/171095526.db2.gz QHOAHILWOSOAGL-UHFFFAOYSA-N 1 2 281.308 0.890 50 0 CCAALO Cc1cccc(OCC(=O)NCC[NH+]2CCOCC2)c1 ZINC000020255464 171109489 /nfs/dbraw/zinc/10/94/89/171109489.db2.gz MJABNDVQJWEDOB-UHFFFAOYSA-N 1 2 278.352 0.822 50 0 CCAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000035577671 172274416 /nfs/dbraw/zinc/27/44/16/172274416.db2.gz WLKJUMSIGXLLAS-UHFFFAOYSA-N 1 2 270.354 0.631 50 0 CCAALO O=C([O-])CC[NH+]1CCN(Cc2cn3ccccc3[nH+]2)CC1 ZINC000035687339 172355229 /nfs/dbraw/zinc/35/52/29/172355229.db2.gz ADAVFQLFWACDOH-UHFFFAOYSA-N 1 2 288.351 0.927 50 0 CCAALO C[C@@H](C(=O)NCC(C)(C)[NH+]1CCOCC1)n1cncn1 ZINC000044908799 175275592 /nfs/dbraw/zinc/27/55/92/175275592.db2.gz KSUFKCBZPGMQIA-NSHDSACASA-N 1 2 281.360 0.066 50 0 CCAALO C[C@@H]1CN(C(=O)C[N@@H+]2C[C@H](C)OC[C@@H]2C)CCO1 ZINC000044910606 175275784 /nfs/dbraw/zinc/27/57/84/175275784.db2.gz NKULDUXJYMCAGB-TUAOUCFPSA-N 1 2 256.346 0.343 50 0 CCAALO C[C@@H]1CN(C(=O)C[N@H+]2C[C@H](C)OC[C@@H]2C)CCO1 ZINC000044910606 175275785 /nfs/dbraw/zinc/27/57/85/175275785.db2.gz NKULDUXJYMCAGB-TUAOUCFPSA-N 1 2 256.346 0.343 50 0 CCAALO COC(=O)CCCNC(=O)C[N@@H+]1C[C@H](C)OC[C@H]1C ZINC000045785231 175383705 /nfs/dbraw/zinc/38/37/05/175383705.db2.gz SCKNHGJSKSWONG-MNOVXSKESA-N 1 2 272.345 0.165 50 0 CCAALO COC(=O)CCCNC(=O)C[N@H+]1C[C@H](C)OC[C@H]1C ZINC000045785231 175383706 /nfs/dbraw/zinc/38/37/06/175383706.db2.gz SCKNHGJSKSWONG-MNOVXSKESA-N 1 2 272.345 0.165 50 0 CCAALO CCNC(=O)C[NH+]1CCN(Cc2coc(C)n2)CC1 ZINC000072169586 176332087 /nfs/dbraw/zinc/33/20/87/176332087.db2.gz YRFWNQJMGKJSIC-UHFFFAOYSA-N 1 2 266.345 0.237 50 0 CCAALO CCc1nc([C@@H]2CCC[N@@H+]2C[C@H](O)COC)no1 ZINC000072280946 176358374 /nfs/dbraw/zinc/35/83/74/176358374.db2.gz BYBLZKLZWUOFHA-UWVGGRQHSA-N 1 2 255.318 0.776 50 0 CCAALO CCc1nc([C@@H]2CCC[N@H+]2C[C@H](O)COC)no1 ZINC000072280946 176358375 /nfs/dbraw/zinc/35/83/75/176358375.db2.gz BYBLZKLZWUOFHA-UWVGGRQHSA-N 1 2 255.318 0.776 50 0 CCAALO CN(C)c1ccc(C(=O)NCCc2c[nH+]c[nH]2)cn1 ZINC000078740855 177380138 /nfs/dbraw/zinc/38/01/38/177380138.db2.gz WEGHZLNUKSUMCE-UHFFFAOYSA-N 1 2 259.313 0.843 50 0 CCAALO CN(C)c1ccc(C(=O)NCCc2c[nH]c[nH+]2)cn1 ZINC000078740855 177380139 /nfs/dbraw/zinc/38/01/39/177380139.db2.gz WEGHZLNUKSUMCE-UHFFFAOYSA-N 1 2 259.313 0.843 50 0 CCAALO C[N@@H+]1CCN(S(C)(=O)=O)[C@@H](c2ccccc2)C1 ZINC000219085505 290053869 /nfs/dbraw/zinc/05/38/69/290053869.db2.gz AYCAEQQHCIJEFU-GFCCVEGCSA-N 1 2 254.355 0.935 50 0 CCAALO C[N@H+]1CCN(S(C)(=O)=O)[C@@H](c2ccccc2)C1 ZINC000219085505 290053876 /nfs/dbraw/zinc/05/38/76/290053876.db2.gz AYCAEQQHCIJEFU-GFCCVEGCSA-N 1 2 254.355 0.935 50 0 CCAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)[C@@H]1COCCO1)C2 ZINC000097198625 292846793 /nfs/dbraw/zinc/84/67/93/292846793.db2.gz FCHFDUQKELNNGO-QWRGUYRKSA-N 1 2 265.313 0.038 50 0 CCAALO COCC1(C(=O)NCCc2[nH+]ccn2C)CCC1 ZINC000534579664 328311271 /nfs/dbraw/zinc/31/12/71/328311271.db2.gz CDAHHYCQXLYKSV-UHFFFAOYSA-N 1 2 251.330 0.896 50 0 CCAALO CC(C)n1cc[nH+]c1CNC(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000534663932 328351570 /nfs/dbraw/zinc/35/15/70/328351570.db2.gz FVLLSWABVYCPNY-SNVBAGLBSA-N 1 2 285.369 0.515 50 0 CCAALO O=C1N(CC2CCC2)CCC[C@@]1(O)C[NH2+]Cc1ccon1 ZINC000012200668 527037454 /nfs/dbraw/zinc/03/74/54/527037454.db2.gz BYPSTKVQSIZARO-OAHLLOKOSA-N 1 2 293.367 0.918 50 0 CCAALO CC[C@@H]1CN(S(=O)(=O)c2cn[nH]c2)CC[N@@H+]1C ZINC000104362922 625806396 /nfs/dbraw/zinc/80/63/96/625806396.db2.gz CTILMSIRBVEYTM-SECBINFHSA-N 1 2 258.347 0.124 50 0 CCAALO CC[C@@H]1CN(S(=O)(=O)c2cn[nH]c2)CC[N@H+]1C ZINC000104362922 625806397 /nfs/dbraw/zinc/80/63/97/625806397.db2.gz CTILMSIRBVEYTM-SECBINFHSA-N 1 2 258.347 0.124 50 0 CCAALO C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)N1CCCCCCC1 ZINC000015078442 650441225 /nfs/dbraw/zinc/44/12/25/650441225.db2.gz RHBNHXLPAUAZJY-LBPRGKRZSA-N 1 2 267.373 0.599 50 0 CCAALO C[N@H+]1CCNC(=O)[C@@H]1CC(=O)N1CCCCCCC1 ZINC000015078442 650441227 /nfs/dbraw/zinc/44/12/27/650441227.db2.gz RHBNHXLPAUAZJY-LBPRGKRZSA-N 1 2 267.373 0.599 50 0 CCAALO COCC[C@H]1CN(CC(C)(C)[NH+]2CCOCC2)CCO1 ZINC000824384131 821628646 /nfs/dbraw/zinc/62/86/46/821628646.db2.gz MZHUBKFYZYOSQQ-AWEZNQCLSA-N 1 2 286.416 0.835 50 0 CCAALO COCc1nc(C[NH+]2CCCCCC2)n(CCO)n1 ZINC000828776636 821825263 /nfs/dbraw/zinc/82/52/63/821825263.db2.gz CUBDETRBRHNYJM-UHFFFAOYSA-N 1 2 268.361 0.793 50 0 CCAALO Cc1nn(CC(=O)NCCc2c[nH]c[nH+]2)c(C)c1C ZINC000216514144 838719093 /nfs/dbraw/zinc/71/90/93/838719093.db2.gz LZWISIFTKVMNJY-UHFFFAOYSA-N 1 2 261.329 0.890 50 0 CCAALO Cc1nn(CC(=O)NCCc2c[nH+]c[nH]2)c(C)c1C ZINC000216514144 838719095 /nfs/dbraw/zinc/71/90/95/838719095.db2.gz LZWISIFTKVMNJY-UHFFFAOYSA-N 1 2 261.329 0.890 50 0 CCAALO O=C(c1c[nH]cn1)N1CC[N@H+](Cc2ccoc2)C[C@H](O)C1 ZINC000219646947 839590635 /nfs/dbraw/zinc/59/06/35/839590635.db2.gz QBSCYXAZOVXERF-LBPRGKRZSA-N 1 2 290.323 0.322 50 0 CCAALO O=C(c1c[nH]cn1)N1CC[N@@H+](Cc2ccoc2)C[C@H](O)C1 ZINC000219646947 839590645 /nfs/dbraw/zinc/59/06/45/839590645.db2.gz QBSCYXAZOVXERF-LBPRGKRZSA-N 1 2 290.323 0.322 50 0 CCAALO CS(=O)(=O)N1C[C@H]2CC[N@H+](Cc3ccc[nH]3)C[C@H]21 ZINC000253410930 352533619 /nfs/dbraw/zinc/53/36/19/352533619.db2.gz NYHDBIHFNQBBFO-ZYHUDNBSSA-N 1 2 269.370 0.480 50 0 CCAALO CS(=O)(=O)N1C[C@H]2CC[N@@H+](Cc3ccc[nH]3)C[C@H]21 ZINC000253410930 352533623 /nfs/dbraw/zinc/53/36/23/352533623.db2.gz NYHDBIHFNQBBFO-ZYHUDNBSSA-N 1 2 269.370 0.480 50 0 CCAALO O=C(CCn1ccccc1=O)N1CCc2[nH]c[nH+]c2C1 ZINC000096133515 185105089 /nfs/dbraw/zinc/10/50/89/185105089.db2.gz VAUAIIFGMZZZCK-UHFFFAOYSA-N 1 2 272.308 0.546 50 0 CCAALO O=C(CCn1ccccc1=O)N1CCc2[nH+]c[nH]c2C1 ZINC000096133515 185105090 /nfs/dbraw/zinc/10/50/90/185105090.db2.gz VAUAIIFGMZZZCK-UHFFFAOYSA-N 1 2 272.308 0.546 50 0 CCAALO Cc1ccc(NC(=O)NC[C@@H](O)C[NH+]2CCOCC2)cc1 ZINC000095349398 349602017 /nfs/dbraw/zinc/60/20/17/349602017.db2.gz FLLARBBSNKUBSG-CQSZACIVSA-N 1 2 293.367 0.810 50 0 CCAALO C[C@@H](CNC(=O)c1ccc(O)cc1O)[NH+]1CCOCC1 ZINC000095349613 349602212 /nfs/dbraw/zinc/60/22/12/349602212.db2.gz AGNPULKGGBWNIO-JTQLQIEISA-N 1 2 280.324 0.548 50 0 CCAALO Cc1ccccc1[C@H](C(=O)NCCS(C)(=O)=O)[NH+](C)C ZINC000095367111 349603790 /nfs/dbraw/zinc/60/37/90/349603790.db2.gz VPQIFQCCNLAZOK-CYBMUJFWSA-N 1 2 298.408 0.759 50 0 CCAALO CC(C)[NH+]1CCC(CC(=O)NCCc2n[nH]c(=O)[nH]2)CC1 ZINC000095374169 349604172 /nfs/dbraw/zinc/60/41/72/349604172.db2.gz WDHNAPLAJOLPBP-UHFFFAOYSA-N 1 2 295.387 0.267 50 0 CCAALO COC(=O)CN1CC[NH+]([C@@H](C(N)=O)c2ccccc2)CC1 ZINC000096997663 185149861 /nfs/dbraw/zinc/14/98/61/185149861.db2.gz URIJDAQMAQVHLL-CQSZACIVSA-N 1 2 291.351 0.004 50 0 CCAALO C[C@H](C[NH+]1CCOCC1)OC(=O)c1ccnn1C ZINC000097107121 349628849 /nfs/dbraw/zinc/62/88/49/349628849.db2.gz XFKUMZMPGRJCKG-SNVBAGLBSA-N 1 2 253.302 0.298 50 0 CCAALO C[C@H](CO)N(C)c1cc(N(C)[C@@H](C)CO)nc[nH+]1 ZINC000097096775 349628096 /nfs/dbraw/zinc/62/80/96/349628096.db2.gz PPTLCXMWRGMYDV-AOOOYVTPSA-N 1 2 254.334 0.111 50 0 CCAALO C[C@H](CO)N(C)c1cc(N(C)[C@@H](C)CO)[nH+]cn1 ZINC000097096775 349628098 /nfs/dbraw/zinc/62/80/98/349628098.db2.gz PPTLCXMWRGMYDV-AOOOYVTPSA-N 1 2 254.334 0.111 50 0 CCAALO COCc1cccc(C(=O)NCCc2c[nH+]c[nH]2)n1 ZINC000097360178 349638936 /nfs/dbraw/zinc/63/89/36/349638936.db2.gz CCBJTMXITXTZBP-UHFFFAOYSA-N 1 2 260.297 0.924 50 0 CCAALO COCc1cccc(C(=O)NCCc2c[nH]c[nH+]2)n1 ZINC000097360178 349638941 /nfs/dbraw/zinc/63/89/41/349638941.db2.gz CCBJTMXITXTZBP-UHFFFAOYSA-N 1 2 260.297 0.924 50 0 CCAALO COCCNC(=O)N[C@@H]1CCN(c2cccc[nH+]2)C1 ZINC000126377132 187235637 /nfs/dbraw/zinc/23/56/37/187235637.db2.gz LIGGAZGVEHNZGO-LLVKDONJSA-N 1 2 264.329 0.606 50 0 CCAALO Cn1ccnc(N2CCC[C@@H]([NH2+]Cc3ncc[nH]3)C2)c1=O ZINC000331658968 136383251 /nfs/dbraw/zinc/38/32/51/136383251.db2.gz VVFNLMUVOKCLKX-LLVKDONJSA-N 1 2 288.355 0.262 50 0 CCAALO O=C1[C@@H]2CC=C(Cl)C[C@H]2C(=O)N1CC[NH+]1CCOCC1 ZINC000019795220 348070079 /nfs/dbraw/zinc/07/00/79/348070079.db2.gz ZFVOIDZFVVBEQC-VXGBXAGGSA-N 1 2 298.770 0.836 50 0 CCAALO O=Cc1c(=O)n(-c2ccccc2)c(=O)[nH]c1-[n+]1ccccc1 ZINC000016956330 348050916 /nfs/dbraw/zinc/05/09/16/348050916.db2.gz DCAOQIXNKLTFDK-UHFFFAOYSA-O 1 2 294.290 0.615 50 0 CCAALO O=C(c1cnccn1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000028693201 348107502 /nfs/dbraw/zinc/10/75/02/348107502.db2.gz RWHJTCHDVHBHLJ-UHFFFAOYSA-N 1 2 283.335 0.830 50 0 CCAALO CCCN(CC(=O)N(C)C)c1[nH+]cnc2c1cnn2C ZINC000049979724 348462777 /nfs/dbraw/zinc/46/27/77/348462777.db2.gz IPBAMTIWZWSZTN-UHFFFAOYSA-N 1 2 276.344 0.668 50 0 CCAALO CCn1cc[nH+]c1CN1CC[NH+]([C@@H](C)C(=O)[O-])CC1 ZINC000054743806 348562520 /nfs/dbraw/zinc/56/25/20/348562520.db2.gz ZEZXAORKWUERIY-NSHDSACASA-N 1 2 266.345 0.494 50 0 CCAALO CN(C)c1cc(N(C)Cc2cnc(N)nc2)nc[nH+]1 ZINC000065387113 348712470 /nfs/dbraw/zinc/71/24/70/348712470.db2.gz KRXRGVPJVLNVJW-UHFFFAOYSA-N 1 2 259.317 0.551 50 0 CCAALO CN(C)c1cc(N(C)Cc2cnc(N)nc2)[nH+]cn1 ZINC000065387113 348712475 /nfs/dbraw/zinc/71/24/75/348712475.db2.gz KRXRGVPJVLNVJW-UHFFFAOYSA-N 1 2 259.317 0.551 50 0 CCAALO CCOc1ccnc(NCC[NH+]2CCOCC2)n1 ZINC000065394349 348712986 /nfs/dbraw/zinc/71/29/86/348712986.db2.gz CVIUHKFYHLCOFE-UHFFFAOYSA-N 1 2 252.318 0.619 50 0 CCAALO CC(C)Oc1cc(NCCc2nn[nH]n2)nc(N)[nH+]1 ZINC000065398412 348713671 /nfs/dbraw/zinc/71/36/71/348713671.db2.gz FRHSELLBFMLSSL-UHFFFAOYSA-N 1 2 264.293 0.014 50 0 CCAALO CC(C)Oc1cc(NCCc2nn[nH]n2)[nH+]c(N)n1 ZINC000065398412 348713673 /nfs/dbraw/zinc/71/36/73/348713673.db2.gz FRHSELLBFMLSSL-UHFFFAOYSA-N 1 2 264.293 0.014 50 0 CCAALO Cc1ccc(CNC(=O)N[C@H](C)C[NH+]2CCOCC2)n1C ZINC000065452556 348717295 /nfs/dbraw/zinc/71/72/95/348717295.db2.gz ULPAALCWVMZAPE-GFCCVEGCSA-N 1 2 294.399 0.853 50 0 CCAALO Cc1c[nH+]c(NCCn2[nH]c(=O)ccc2=O)nc1N(C)C ZINC000065490596 348718601 /nfs/dbraw/zinc/71/86/01/348718601.db2.gz CFOTWGTYTOJFHX-UHFFFAOYSA-N 1 2 290.327 0.225 50 0 CCAALO O=C(CCCn1cccn1)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000065552892 348721015 /nfs/dbraw/zinc/72/10/15/348721015.db2.gz CMGYIVPXYBDKBO-GFCCVEGCSA-N 1 2 273.340 0.991 50 0 CCAALO C[N@@H+]1CCO[C@@H](CNCc2nccn2CC(F)(F)F)C1 ZINC000065611129 348723941 /nfs/dbraw/zinc/72/39/41/348723941.db2.gz NHONWUUSVQWEBM-JTQLQIEISA-N 1 2 292.305 0.866 50 0 CCAALO C[N@H+]1CCO[C@@H](CNCc2nccn2CC(F)(F)F)C1 ZINC000065611129 348723943 /nfs/dbraw/zinc/72/39/43/348723943.db2.gz NHONWUUSVQWEBM-JTQLQIEISA-N 1 2 292.305 0.866 50 0 CCAALO Cn1ncc2c1nc[nH+]c2N[C@@H]1CCCS(=O)(=O)C1 ZINC000069145082 348834271 /nfs/dbraw/zinc/83/42/71/348834271.db2.gz HFNTUXRJFRTQJT-MRVPVSSYSA-N 1 2 281.341 0.352 50 0 CCAALO Cc1cc(C)n(C[C@@H]2C[N@H+](CCn3cncn3)CCO2)n1 ZINC000069349739 348841967 /nfs/dbraw/zinc/84/19/67/348841967.db2.gz LMTINXGEFRSTLM-AWEZNQCLSA-N 1 2 290.371 0.492 50 0 CCAALO Cc1cc(C)n(C[C@@H]2C[N@@H+](CCn3cncn3)CCO2)n1 ZINC000069349739 348841969 /nfs/dbraw/zinc/84/19/69/348841969.db2.gz LMTINXGEFRSTLM-AWEZNQCLSA-N 1 2 290.371 0.492 50 0 CCAALO CCCCn1nnnc1C[N@@H+]1CCC[C@H]1Cn1cncn1 ZINC000069597602 348854026 /nfs/dbraw/zinc/85/40/26/348854026.db2.gz VDSDVKOCNRLTBI-LBPRGKRZSA-N 1 2 290.375 0.729 50 0 CCAALO CCCCn1nnnc1C[N@H+]1CCC[C@H]1Cn1cncn1 ZINC000069597602 348854029 /nfs/dbraw/zinc/85/40/29/348854029.db2.gz VDSDVKOCNRLTBI-LBPRGKRZSA-N 1 2 290.375 0.729 50 0 CCAALO CCCCn1nnnc1C[N@@H+]1CCC[C@@H]1Cn1cncn1 ZINC000069597599 348854099 /nfs/dbraw/zinc/85/40/99/348854099.db2.gz VDSDVKOCNRLTBI-GFCCVEGCSA-N 1 2 290.375 0.729 50 0 CCAALO CCCCn1nnnc1C[N@H+]1CCC[C@@H]1Cn1cncn1 ZINC000069597599 348854102 /nfs/dbraw/zinc/85/41/02/348854102.db2.gz VDSDVKOCNRLTBI-GFCCVEGCSA-N 1 2 290.375 0.729 50 0 CCAALO COCC[N@H+](CCOCC(F)(F)F)CC(=O)OC ZINC000069951840 348868357 /nfs/dbraw/zinc/86/83/57/348868357.db2.gz QTLCVQYTPLOUEC-UHFFFAOYSA-N 1 2 273.251 0.687 50 0 CCAALO COCC[N@@H+](CCOCC(F)(F)F)CC(=O)OC ZINC000069951840 348868361 /nfs/dbraw/zinc/86/83/61/348868361.db2.gz QTLCVQYTPLOUEC-UHFFFAOYSA-N 1 2 273.251 0.687 50 0 CCAALO OC[C@H]1CCCN1c1cc(N2CCSCC2)[nH+]cn1 ZINC000072276139 348918815 /nfs/dbraw/zinc/91/88/15/348918815.db2.gz RAKAHRMWJCWJLF-LLVKDONJSA-N 1 2 280.397 0.991 50 0 CCAALO OC[C@H]1CCCN1c1cc(N2CCSCC2)nc[nH+]1 ZINC000072276139 348918819 /nfs/dbraw/zinc/91/88/19/348918819.db2.gz RAKAHRMWJCWJLF-LLVKDONJSA-N 1 2 280.397 0.991 50 0 CCAALO CNC(=O)NC(C)(C)C(=O)N[C@H]1CCc2[nH+]ccn2C1 ZINC000072278718 348918855 /nfs/dbraw/zinc/91/88/55/348918855.db2.gz BFPCOBQRKMTYFQ-VIFPVBQESA-N 1 2 279.344 0.022 50 0 CCAALO Cc1nnc(C[N@@H+]2CCC[C@H](c3cc(C(N)=O)[nH]n3)C2)o1 ZINC000076060184 349067471 /nfs/dbraw/zinc/06/74/71/349067471.db2.gz TXXDQLHCHJTANN-VIFPVBQESA-N 1 2 290.327 0.580 50 0 CCAALO Cc1nnc(C[N@H+]2CCC[C@H](c3cc(C(N)=O)[nH]n3)C2)o1 ZINC000076060184 349067474 /nfs/dbraw/zinc/06/74/74/349067474.db2.gz TXXDQLHCHJTANN-VIFPVBQESA-N 1 2 290.327 0.580 50 0 CCAALO O=C(Nc1ccc(-n2cccn2)nc1)[C@H]1COCC[NH2+]1 ZINC000088358680 349361531 /nfs/dbraw/zinc/36/15/31/349361531.db2.gz DEZRHFFLENODKI-LLVKDONJSA-N 1 2 273.296 0.194 50 0 CCAALO CN(C)c1[nH+]cccc1CNC(=O)C1=NNC(=O)CC1 ZINC000089322861 349382213 /nfs/dbraw/zinc/38/22/13/349382213.db2.gz ICUQMNGIBYVQDJ-UHFFFAOYSA-N 1 2 275.312 0.030 50 0 CCAALO COCCn1cc[nH+]c1[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000091846894 180270637 /nfs/dbraw/zinc/27/06/37/180270637.db2.gz DOXOZHLYFLZEQI-NSHDSACASA-N 1 2 287.385 0.669 50 0 CCAALO COCC[NH+]1CCN(C(=O)c2c(O)cccc2F)CC1 ZINC000163745063 350771720 /nfs/dbraw/zinc/77/17/20/350771720.db2.gz JZAUSEFKJPAEIZ-UHFFFAOYSA-N 1 2 282.315 0.936 50 0 CCAALO CC(=O)NC[C@@H]1CN(c2[nH]c3ccccc3[nH+]2)CCO1 ZINC000170591111 350845720 /nfs/dbraw/zinc/84/57/20/350845720.db2.gz MDVGTGQJVABGRX-LLVKDONJSA-N 1 2 274.324 0.904 50 0 CCAALO COC(=O)[C@@H]1C[C@@H](O)C[N@@H+]1CCSCC(C)C ZINC000170599696 350847439 /nfs/dbraw/zinc/84/74/39/350847439.db2.gz WURILYRJAJDHDS-MNOVXSKESA-N 1 2 261.387 0.984 50 0 CCAALO COC(=O)[C@@H]1C[C@@H](O)C[N@H+]1CCSCC(C)C ZINC000170599696 350847441 /nfs/dbraw/zinc/84/74/41/350847441.db2.gz WURILYRJAJDHDS-MNOVXSKESA-N 1 2 261.387 0.984 50 0 CCAALO C[N@@H+](Cc1cn(-c2ccccc2)nn1)C[C@@H](O)CO ZINC000216305562 351941263 /nfs/dbraw/zinc/94/12/63/351941263.db2.gz HQRBKJSEGJTKRQ-CYBMUJFWSA-N 1 2 262.313 0.052 50 0 CCAALO C[N@H+](Cc1cn(-c2ccccc2)nn1)C[C@@H](O)CO ZINC000216305562 351941267 /nfs/dbraw/zinc/94/12/67/351941267.db2.gz HQRBKJSEGJTKRQ-CYBMUJFWSA-N 1 2 262.313 0.052 50 0 CCAALO C[C@H]1CN(c2nc[nH+]c(N)c2Cl)C[C@@H](CO)O1 ZINC000225490318 352007135 /nfs/dbraw/zinc/00/71/35/352007135.db2.gz UHMFEGWHLFCHSQ-BQBZGAKWSA-N 1 2 258.709 0.298 50 0 CCAALO Cn1cnnc1CCNC(=O)C[N@H+](C)Cc1cccnc1 ZINC000220694441 351974733 /nfs/dbraw/zinc/97/47/33/351974733.db2.gz KEUOJESDNBFCLB-UHFFFAOYSA-N 1 2 288.355 0.001 50 0 CCAALO Cn1cnnc1CCNC(=O)C[N@@H+](C)Cc1cccnc1 ZINC000220694441 351974734 /nfs/dbraw/zinc/97/47/34/351974734.db2.gz KEUOJESDNBFCLB-UHFFFAOYSA-N 1 2 288.355 0.001 50 0 CCAALO C[C@H](C(=O)NC(C)(C)C)[N@@H+]1CCC[C@@H](S(N)(=O)=O)C1 ZINC000222081653 351981117 /nfs/dbraw/zinc/98/11/17/351981117.db2.gz JZJCYSVYJWPTRI-NXEZZACHSA-N 1 2 291.417 0.043 50 0 CCAALO C[C@H](C(=O)NC(C)(C)C)[N@H+]1CCC[C@@H](S(N)(=O)=O)C1 ZINC000222081653 351981120 /nfs/dbraw/zinc/98/11/20/351981120.db2.gz JZJCYSVYJWPTRI-NXEZZACHSA-N 1 2 291.417 0.043 50 0 CCAALO Cn1cc(C(=O)N2CC[C@@H](Oc3cc[nH+]cc3)C2)nn1 ZINC000245053551 352316529 /nfs/dbraw/zinc/31/65/29/352316529.db2.gz OZRXXDYKMLWCMP-LLVKDONJSA-N 1 2 273.296 0.504 50 0 CCAALO C[C@@H]1C[C@H](C)C[N@@H+](CC(=O)N[C@H]2CCS(=O)(=O)C2)C1 ZINC000241338641 352304539 /nfs/dbraw/zinc/30/45/39/352304539.db2.gz MCQOWQOTAJGLJI-TUAOUCFPSA-N 1 2 288.413 0.268 50 0 CCAALO C[C@@H]1C[C@H](C)C[N@H+](CC(=O)N[C@H]2CCS(=O)(=O)C2)C1 ZINC000241338641 352304542 /nfs/dbraw/zinc/30/45/42/352304542.db2.gz MCQOWQOTAJGLJI-TUAOUCFPSA-N 1 2 288.413 0.268 50 0 CCAALO C[C@@H]1CN(Cc2nc(N(C)C)no2)C[C@H]1[NH+]1CCOCC1 ZINC000241720851 352305783 /nfs/dbraw/zinc/30/57/83/352305783.db2.gz QSVQIRHBMCLCKQ-VXGBXAGGSA-N 1 2 295.387 0.288 50 0 CCAALO C[C@@H]1C[N@H+](Cc2nc(N(C)C)no2)C[C@H]1N1CCOCC1 ZINC000241720851 352305785 /nfs/dbraw/zinc/30/57/85/352305785.db2.gz QSVQIRHBMCLCKQ-VXGBXAGGSA-N 1 2 295.387 0.288 50 0 CCAALO C[C@@H]1C[N@@H+](Cc2nc(N(C)C)no2)C[C@H]1N1CCOCC1 ZINC000241720851 352305787 /nfs/dbraw/zinc/30/57/87/352305787.db2.gz QSVQIRHBMCLCKQ-VXGBXAGGSA-N 1 2 295.387 0.288 50 0 CCAALO Cc1nc(CN(C)[C@@H]2CC[N@@H+]([C@H]3CCOC3=O)C2)no1 ZINC000299754305 354047304 /nfs/dbraw/zinc/04/73/04/354047304.db2.gz RHYAIMOYUQYIFK-MNOVXSKESA-N 1 2 280.328 0.200 50 0 CCAALO Cc1nc(CN(C)[C@@H]2CC[N@H+]([C@H]3CCOC3=O)C2)no1 ZINC000299754305 354047310 /nfs/dbraw/zinc/04/73/10/354047310.db2.gz RHYAIMOYUQYIFK-MNOVXSKESA-N 1 2 280.328 0.200 50 0 CCAALO COC(=O)[C@@H]1C[C@H](NC(=O)CCc2ccc(C)cc2)C[NH2+]1 ZINC000299771576 354049643 /nfs/dbraw/zinc/04/96/43/354049643.db2.gz UGSKKCDMNWXQJG-KBPBESRZSA-N 1 2 290.363 0.947 50 0 CCAALO COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(F)cc2)C[NH2+]1 ZINC000299777636 354050494 /nfs/dbraw/zinc/05/04/94/354050494.db2.gz NXKPLSUJKUAPBH-MNOVXSKESA-N 1 2 266.272 0.459 50 0 CCAALO CC(C)Cc1noc(CNC(=O)C[N@@H+]2CCC[C@@H](O)C2)n1 ZINC000299783627 354051821 /nfs/dbraw/zinc/05/18/21/354051821.db2.gz WDRLSPPIXHINKC-LLVKDONJSA-N 1 2 296.371 0.341 50 0 CCAALO CC(C)Cc1noc(CNC(=O)C[N@H+]2CCC[C@@H](O)C2)n1 ZINC000299783627 354051822 /nfs/dbraw/zinc/05/18/22/354051822.db2.gz WDRLSPPIXHINKC-LLVKDONJSA-N 1 2 296.371 0.341 50 0 CCAALO COC(=O)CC[N@@H+](Cc1nccn1C)C[C@@H]1CCCO1 ZINC000071908321 291024163 /nfs/dbraw/zinc/02/41/63/291024163.db2.gz 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/nfs/dbraw/zinc/23/84/77/359238477.db2.gz LDNFKZBBVPGKDM-RYUDHWBXSA-N 1 2 276.340 0.516 50 0 CCAALO CN(C)C(=O)NCC(=O)N1CCC(Cn2cc[nH+]c2)CC1 ZINC000584903514 359244427 /nfs/dbraw/zinc/24/44/27/359244427.db2.gz MAGBOKZNPMQOMU-UHFFFAOYSA-N 1 2 293.371 0.393 50 0 CCAALO C[C@@H](CS(C)(=O)=O)N(Cc1c[nH+]cn1C)C1CC1 ZINC000177074172 295995171 /nfs/dbraw/zinc/99/51/71/295995171.db2.gz SJQZUBUCDAWSEL-JTQLQIEISA-N 1 2 271.386 0.818 50 0 CCAALO Cn1cc(N2CCN(Cc3[nH+]ccn3C)CC2=O)cn1 ZINC000177449648 189052094 /nfs/dbraw/zinc/05/20/94/189052094.db2.gz XDTQBTIZBXJRKX-UHFFFAOYSA-N 1 2 274.328 0.002 50 0 CCAALO CO[C@@H]1C[N@H+](Cc2nnc(C)s2)C[C@H]1c1c[nH]nn1 ZINC000621316142 366726893 /nfs/dbraw/zinc/72/68/93/366726893.db2.gz DRKGEFHAERKOJO-WCBMZHEXSA-N 1 2 280.357 0.579 50 0 CCAALO CO[C@@H]1C[N@@H+](Cc2nnc(C)s2)C[C@H]1c1c[nH]nn1 ZINC000621316142 366726900 /nfs/dbraw/zinc/72/69/00/366726900.db2.gz DRKGEFHAERKOJO-WCBMZHEXSA-N 1 2 280.357 0.579 50 0 CCAALO O=C(NCc1cn2ccccc2[nH+]1)c1ccc(=O)[nH]c1 ZINC000022024432 388797265 /nfs/dbraw/zinc/79/72/65/388797265.db2.gz AHCWACAEKGLRSN-UHFFFAOYSA-N 1 2 268.276 0.953 50 0 CCAALO COCCNC(=O)CN1CC[NH+](Cc2ccco2)CC1 ZINC000023467452 388805427 /nfs/dbraw/zinc/80/54/27/388805427.db2.gz LJUITDCZEDTRHR-UHFFFAOYSA-N 1 2 281.356 0.160 50 0 CCAALO O=C(NCC[NH+]1CCOCC1)NC1CCCCC1 ZINC000012343511 388781307 /nfs/dbraw/zinc/78/13/07/388781307.db2.gz IQNYLAQQGOFKEF-UHFFFAOYSA-N 1 2 255.362 0.951 50 0 CCAALO CCC[C@@]1(C)C(=O)NCCN1Cc1c[nH+]cn1C ZINC000187352544 388878552 /nfs/dbraw/zinc/87/85/52/388878552.db2.gz DWNHRNDOAJKVLV-ZDUSSCGKSA-N 1 2 250.346 0.911 50 0 CCAALO CN(C)S(=O)(=O)NCC[N@@H+]1CCc2sccc2C1 ZINC000048907552 388909202 /nfs/dbraw/zinc/90/92/02/388909202.db2.gz ZDTILSQMKWTUTD-UHFFFAOYSA-N 1 2 289.426 0.502 50 0 CCAALO CN(C)S(=O)(=O)NCC[N@H+]1CCc2sccc2C1 ZINC000048907552 388909204 /nfs/dbraw/zinc/90/92/04/388909204.db2.gz ZDTILSQMKWTUTD-UHFFFAOYSA-N 1 2 289.426 0.502 50 0 CCAALO CC[C@@](C)([NH2+]CC(=O)N1CCNC(=O)C1)c1nccs1 ZINC000072684099 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COC(=O)CCN1CC[N@H+](Cc2cn(C)nc2C)[C@@H](C)C1 ZINC000097100191 389067344 /nfs/dbraw/zinc/06/73/44/389067344.db2.gz APGUSTBWMOFPIM-LBPRGKRZSA-N 1 2 294.399 0.798 50 0 CCAALO COC(=O)CCN1CC[N@@H+](Cc2cn(C)nc2C)[C@@H](C)C1 ZINC000097100191 389067346 /nfs/dbraw/zinc/06/73/46/389067346.db2.gz APGUSTBWMOFPIM-LBPRGKRZSA-N 1 2 294.399 0.798 50 0 CCAALO CCc1cc(C)c(C(=O)NC[C@H](O)C[NH+]2CCOCC2)o1 ZINC000095442300 389042554 /nfs/dbraw/zinc/04/25/54/389042554.db2.gz RBTHUDCSIJANBH-LBPRGKRZSA-N 1 2 296.367 0.573 50 0 CCAALO CO[C@]1(C)C[C@@H](N(C)C(=O)CN2CC[NH2+]CC2=O)C1(C)C ZINC000237266074 389186138 /nfs/dbraw/zinc/18/61/38/389186138.db2.gz DSHHZFTVFOZMHK-IAQYHMDHSA-N 1 2 297.399 0.080 50 0 CCAALO CC(=O)NCCNC(=O)c1ccc(-c2c[nH+]cn2C)cc1 ZINC000426388087 389664768 /nfs/dbraw/zinc/66/47/68/389664768.db2.gz YSXXNHVSDZRMQF-UHFFFAOYSA-N 1 2 286.335 0.953 50 0 CCAALO Cc1c[nH]c([C@@H](C)NC(=O)CN2CCN(C)C2=O)[nH+]1 ZINC000426662439 389676152 /nfs/dbraw/zinc/67/61/52/389676152.db2.gz PBJSNGJUAWWCNS-SECBINFHSA-N 1 2 265.317 0.263 50 0 CCAALO COC(=O)Cc1c(O)ccn(CCc2c[nH+]c[nH]2)c1=O ZINC000005625578 170121698 /nfs/dbraw/zinc/12/16/98/170121698.db2.gz YVGOUJPLKYCYKT-UHFFFAOYSA-N 1 2 277.280 0.235 50 0 CCAALO COC(=O)Cc1c(O)ccn(CCc2c[nH]c[nH+]2)c1=O ZINC000005625578 170121700 /nfs/dbraw/zinc/12/17/00/170121700.db2.gz YVGOUJPLKYCYKT-UHFFFAOYSA-N 1 2 277.280 0.235 50 0 CCAALO Cc1cccn2c(CC(=O)N[C@H](C)c3nc(N)n[nH]3)c[nH+]c12 ZINC000584887813 411834225 /nfs/dbraw/zinc/83/42/25/411834225.db2.gz RBTHUFBVEMPEFB-SECBINFHSA-N 1 2 299.338 0.763 50 0 CCAALO CCOC(=O)[C@H]([NH3+])[C@@H](O)c1ccc(S(C)(=O)=O)cc1 ZINC000022008504 171348882 /nfs/dbraw/zinc/34/88/82/171348882.db2.gz CEEHCOWSYFANRT-MNOVXSKESA-N 1 2 287.337 0.014 50 0 in-vitro CCAALO CCn1cc(C(=O)N[C@H](C)C[NH+]2CCOCC2)c(C)n1 ZINC000022225432 171380339 /nfs/dbraw/zinc/38/03/39/171380339.db2.gz WPZNYFJNYXWLAU-LLVKDONJSA-N 1 2 280.372 0.662 50 0 CCAALO NC(=O)COc1coc(C[NH+]2CCSCC2)cc1=O ZINC000040287052 174219793 /nfs/dbraw/zinc/21/97/93/174219793.db2.gz OPDIBUDDJYDXRB-UHFFFAOYSA-N 1 2 284.337 0.053 50 0 CCAALO NS(=O)(=O)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000040489800 174291433 /nfs/dbraw/zinc/29/14/33/174291433.db2.gz IKIDUBJLWYVJAF-UHFFFAOYSA-N 1 2 273.333 0.147 50 0 CCAALO Cc1cc(NC(=O)NC[C@@H](C)[NH+]2CCOCC2)n(C)n1 ZINC000043433671 175043922 /nfs/dbraw/zinc/04/39/22/175043922.db2.gz AHKSWSJMJBHHQU-LLVKDONJSA-N 1 2 281.360 0.571 50 0 CCAALO Cc1nnc(NC(=O)N[C@@H](C)C[NH+]2CCOCC2)s1 ZINC000044937002 175281702 /nfs/dbraw/zinc/28/17/02/175281702.db2.gz BMOLMPLWIXJOIV-QMMMGPOBSA-N 1 2 285.373 0.689 50 0 CCAALO CC(C)[NH+]1CCN(S(=O)(=O)c2cnn(C)c2)CC1 ZINC000044937291 175281904 /nfs/dbraw/zinc/28/19/04/175281904.db2.gz BNXVWZFLVHYHMJ-UHFFFAOYSA-N 1 2 272.374 0.135 50 0 CCAALO CCOC(=O)[C@]1(C)[C@@H]([NH+](C)C)C(C)(C)S1(=O)=O ZINC000045028142 175293130 /nfs/dbraw/zinc/29/31/30/175293130.db2.gz HRHZNGNCDIBWTD-KWQFWETISA-N 1 2 263.359 0.445 50 0 CCAALO Cc1cc(C(=O)NC[C@H](C)[NH+]2CCOCC2)no1 ZINC000046269287 175395011 /nfs/dbraw/zinc/39/50/11/175395011.db2.gz WVISHWARPTWRLC-VIFPVBQESA-N 1 2 253.302 0.434 50 0 CCAALO c1ncn(C[C@@H]2C[N@H+](CCc3ccccn3)CCO2)n1 ZINC000071878754 176287124 /nfs/dbraw/zinc/28/71/24/176287124.db2.gz VAMGSGBXQSIHMR-AWEZNQCLSA-N 1 2 273.340 0.617 50 0 CCAALO c1ncn(C[C@@H]2C[N@@H+](CCc3ccccn3)CCO2)n1 ZINC000071878754 176287126 /nfs/dbraw/zinc/28/71/26/176287126.db2.gz VAMGSGBXQSIHMR-AWEZNQCLSA-N 1 2 273.340 0.617 50 0 CCAALO Cn1cc(CNc2cc(N3CCC[C@H]3CO)nc[nH+]2)cn1 ZINC000072276178 176356372 /nfs/dbraw/zinc/35/63/72/176356372.db2.gz IFIDBWSLDSDBMJ-LBPRGKRZSA-N 1 2 288.355 0.783 50 0 CCAALO Cn1cc(CNc2cc(N3CCC[C@H]3CO)[nH+]cn2)cn1 ZINC000072276178 176356373 /nfs/dbraw/zinc/35/63/73/176356373.db2.gz IFIDBWSLDSDBMJ-LBPRGKRZSA-N 1 2 288.355 0.783 50 0 CCAALO O=C(C[C@H]1CCS(=O)(=O)C1)N[C@H]1CCc2[nH+]ccn2C1 ZINC000072278591 176357231 /nfs/dbraw/zinc/35/72/31/176357231.db2.gz IKVBZPRZPZERHL-MNOVXSKESA-N 1 2 297.380 0.139 50 0 CCAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)COC[C@@H]1CCCO1)C2 ZINC000072279423 176357930 /nfs/dbraw/zinc/35/79/30/176357930.db2.gz WXPZZKOASPDHNV-OLZOCXBDSA-N 1 2 293.367 0.818 50 0 CCAALO C[NH+]1CCN(S(=O)(=O)N[C@H]2CC[C@@H]3CCC[C@@H]32)CC1 ZINC000077320773 177252836 /nfs/dbraw/zinc/25/28/36/177252836.db2.gz IPIBZLSEPNUOBJ-AVGNSLFASA-N 1 2 287.429 0.647 50 0 CCAALO Cn1ncc2c1nc[nH+]c2N[C@H]1CCc2ncnn2C1 ZINC000069700017 274903365 /nfs/dbraw/zinc/90/33/65/274903365.db2.gz PCEUVPPHBPTZMZ-QMMMGPOBSA-N 1 2 270.300 0.382 50 0 CCAALO Cc1nc(N2CC[C@H]3OCc4cnnn4[C@H]3C2)cc[nH+]1 ZINC000299787713 293632554 /nfs/dbraw/zinc/63/25/54/293632554.db2.gz ZYQZBQRPKUGHLK-NWDGAFQWSA-N 1 2 272.312 0.727 50 0 CCAALO C[C@H]1C[NH+](CC(=O)NC(=O)NC2CC2)C[C@H](C)O1 ZINC000024573411 300239188 /nfs/dbraw/zinc/23/91/88/300239188.db2.gz KWPBDYAGGDBLMS-IUCAKERBSA-N 1 2 255.318 0.084 50 0 CCAALO Cc1ccccc1C[N@H+](CCN(C)C)C[C@@H](O)CO ZINC000063870490 302098722 /nfs/dbraw/zinc/09/87/22/302098722.db2.gz UJRMOOOGXQRYHB-OAHLLOKOSA-N 1 2 266.385 0.712 50 0 CCAALO Cc1ccccc1C[N@@H+](CCN(C)C)C[C@@H](O)CO ZINC000063870490 302098723 /nfs/dbraw/zinc/09/87/23/302098723.db2.gz UJRMOOOGXQRYHB-OAHLLOKOSA-N 1 2 266.385 0.712 50 0 CCAALO Cn1cccc1CCC(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000534673918 328349067 /nfs/dbraw/zinc/34/90/67/328349067.db2.gz WPHYYCKIRSQFNH-ZDUSSCGKSA-N 1 2 265.357 0.405 50 0 CCAALO Cn1cccc1CCC(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000534673918 328349068 /nfs/dbraw/zinc/34/90/68/328349068.db2.gz WPHYYCKIRSQFNH-ZDUSSCGKSA-N 1 2 265.357 0.405 50 0 CCAALO Cc1nnc(CCNc2[nH+]cnc3c2cnn3C)n1C ZINC000575004172 330856957 /nfs/dbraw/zinc/85/69/57/330856957.db2.gz BGLIGYIWSLGMNW-UHFFFAOYSA-N 1 2 272.316 0.455 50 0 CCAALO C[N@H+](CC(=O)NCCCn1cccn1)Cc1cccnc1 ZINC000220410561 517921940 /nfs/dbraw/zinc/92/19/40/517921940.db2.gz GBHSXTWCEXNLNO-UHFFFAOYSA-N 1 2 287.367 0.916 50 0 CCAALO C[N@@H+](CC(=O)NCCCn1cccn1)Cc1cccnc1 ZINC000220410561 517921953 /nfs/dbraw/zinc/92/19/53/517921953.db2.gz GBHSXTWCEXNLNO-UHFFFAOYSA-N 1 2 287.367 0.916 50 0 CCAALO CCS(=O)(=O)NC[C@H](C)[NH2+]Cc1nncn1C(C)C ZINC000670453704 545236029 /nfs/dbraw/zinc/23/60/29/545236029.db2.gz RAKYITBNUIAGGO-JTQLQIEISA-N 1 2 289.405 0.276 50 0 CCAALO CN(C)C(=O)[C@@H]1C[N@H+](CC(=O)N2CCCCCC2)CCO1 ZINC000670455248 545236444 /nfs/dbraw/zinc/23/64/44/545236444.db2.gz NCENLUSZPQCBFH-ZDUSSCGKSA-N 1 2 297.399 0.178 50 0 CCAALO CN(C)C(=O)[C@@H]1C[N@@H+](CC(=O)N2CCCCCC2)CCO1 ZINC000670455248 545236445 /nfs/dbraw/zinc/23/64/45/545236445.db2.gz NCENLUSZPQCBFH-ZDUSSCGKSA-N 1 2 297.399 0.178 50 0 CCAALO Cc1nn(C)cc1C[N@@H+](C)CC(=O)Nc1ccn(C)n1 ZINC000670471480 545237178 /nfs/dbraw/zinc/23/71/78/545237178.db2.gz MEQOLSUYNPLMQF-UHFFFAOYSA-N 1 2 276.344 0.533 50 0 CCAALO Cc1nn(C)cc1C[N@H+](C)CC(=O)Nc1ccn(C)n1 ZINC000670471480 545237179 /nfs/dbraw/zinc/23/71/79/545237179.db2.gz MEQOLSUYNPLMQF-UHFFFAOYSA-N 1 2 276.344 0.533 50 0 CCAALO C[N@@H+]1CCN(S(=O)(=O)CC2CCCC2)C[C@H]1CCO ZINC000670472362 545237282 /nfs/dbraw/zinc/23/72/82/545237282.db2.gz UVKSXUITDDUXGL-CYBMUJFWSA-N 1 2 290.429 0.505 50 0 CCAALO C[N@H+]1CCN(S(=O)(=O)CC2CCCC2)C[C@H]1CCO ZINC000670472362 545237283 /nfs/dbraw/zinc/23/72/83/545237283.db2.gz UVKSXUITDDUXGL-CYBMUJFWSA-N 1 2 290.429 0.505 50 0 CCAALO CCCn1cnnc1C[NH2+]Cc1c(C)nn(CCO)c1C ZINC000952964254 614541159 /nfs/dbraw/zinc/54/11/59/614541159.db2.gz OYGXJXWAVGNKCQ-UHFFFAOYSA-N 1 2 292.387 0.784 50 0 CCAALO O=C1CN(Cc2ccccc2)C(=O)[C@H](Cc2c[nH]c[nH+]2)N1 ZINC000223944793 799686276 /nfs/dbraw/zinc/68/62/76/799686276.db2.gz QMUZOQAEBLAQOJ-ZDUSSCGKSA-N 1 2 284.319 0.479 50 0 CCAALO O=C1CN(Cc2ccccc2)C(=O)[C@H](Cc2c[nH+]c[nH]2)N1 ZINC000223944793 799686281 /nfs/dbraw/zinc/68/62/81/799686281.db2.gz QMUZOQAEBLAQOJ-ZDUSSCGKSA-N 1 2 284.319 0.479 50 0 CCAALO [NH3+][C@@H]1[C@@H]2CC[C@H]1C[N@@H+](Cc1cnc(NCC(=O)[O-])nc1)C2 ZINC000426589102 812859484 /nfs/dbraw/zinc/85/94/84/812859484.db2.gz RHVBXRRIWVJMBP-PTEHBNRSSA-N 1 2 291.355 0.142 50 0 CCAALO [NH3+][C@@H]1[C@@H]2CC[C@H]1C[N@H+](Cc1cnc(NCC(=O)[O-])nc1)C2 ZINC000426589102 812859491 /nfs/dbraw/zinc/85/94/91/812859491.db2.gz RHVBXRRIWVJMBP-PTEHBNRSSA-N 1 2 291.355 0.142 50 0 CCAALO Cc1cc(C(=O)NCC[N@@H+]2CCC3(C2)OCCO3)ns1 ZINC000585131353 839617395 /nfs/dbraw/zinc/61/73/95/839617395.db2.gz SNGRUMKLDFSJGX-UHFFFAOYSA-N 1 2 297.380 0.630 50 0 CCAALO Cc1cc(C(=O)NCC[N@H+]2CCC3(C2)OCCO3)ns1 ZINC000585131353 839617399 /nfs/dbraw/zinc/61/73/99/839617399.db2.gz SNGRUMKLDFSJGX-UHFFFAOYSA-N 1 2 297.380 0.630 50 0 CCAALO Cc1nc(NCc2n[nH]c(=O)[nH]2)cc([C@H]2C[C@H]([NH3+])C2)n1 ZINC000885939219 848415908 /nfs/dbraw/zinc/41/59/08/848415908.db2.gz WZERVNDMXKVACD-ZKCHVHJHSA-N 1 2 275.316 0.426 50 0 CCAALO CCc1cc(NCCS(=O)(=O)N(C)C)nc[nH+]1 ZINC000095383163 349606552 /nfs/dbraw/zinc/60/65/52/349606552.db2.gz OACNVVFIWFTOEO-UHFFFAOYSA-N 1 2 258.347 0.342 50 0 CCAALO O[C@@H](CNc1ccc(Cl)cn1)C[NH+]1CCOCC1 ZINC000095428400 349610258 /nfs/dbraw/zinc/61/02/58/349610258.db2.gz LAMUFJGGXOKAFK-NSHDSACASA-N 1 2 271.748 0.840 50 0 CCAALO C[C@H]1CCCC[C@@H]1NC(=O)C[N@H+](C)CCNC(=O)N(C)C ZINC000095456027 349612943 /nfs/dbraw/zinc/61/29/43/349612943.db2.gz FXHPZMXIEJIKSE-STQMWFEESA-N 1 2 298.431 0.884 50 0 CCAALO C[C@H]1CCCC[C@@H]1NC(=O)C[N@@H+](C)CCNC(=O)N(C)C ZINC000095456027 349612944 /nfs/dbraw/zinc/61/29/44/349612944.db2.gz FXHPZMXIEJIKSE-STQMWFEESA-N 1 2 298.431 0.884 50 0 CCAALO COC(=O)[C@@H]1CCC[C@H]1C(=O)NCc1[nH]cc[nH+]1 ZINC000097048351 349625223 /nfs/dbraw/zinc/62/52/23/349625223.db2.gz HNCVDQFTMYLZRP-RKDXNWHRSA-N 1 2 251.286 0.615 50 0 CCAALO O=C(CCOC[C@@H]1CCCO1)N[C@H]1CCc2[nH+]ccn2C1 ZINC000097197536 349633002 /nfs/dbraw/zinc/63/30/02/349633002.db2.gz KHOVGYDHCHTHAL-STQMWFEESA-N 1 2 293.367 0.900 50 0 CCAALO OC[C@H](O)C[NH+]1CC(Oc2cccc(Cl)c2)C1 ZINC000097360105 349639131 /nfs/dbraw/zinc/63/91/31/349639131.db2.gz VUAGRWOWLHRYTO-SNVBAGLBSA-N 1 2 257.717 0.756 50 0 CCAALO C[C@@H]1CN(c2cc(NCC3CC3)nc[nH+]2)CCS1(=O)=O ZINC000097378414 349639765 /nfs/dbraw/zinc/63/97/65/349639765.db2.gz KQLBKVOAVVHYJY-SNVBAGLBSA-N 1 2 296.396 0.922 50 0 CCAALO C[NH+]1CCN(c2c(=O)c(=O)c2NCc2ccccc2)CC1 ZINC000101681460 349668403 /nfs/dbraw/zinc/66/84/03/349668403.db2.gz GELYBGSWXWRSRR-UHFFFAOYSA-N 1 2 285.347 0.647 50 0 CCAALO C[N@H+](C[C@@H]1CCCN1c1cccnn1)[C@H]1CCOC1=O ZINC000106867829 349733614 /nfs/dbraw/zinc/73/36/14/349733614.db2.gz RVORIALHOBTNHJ-RYUDHWBXSA-N 1 2 276.340 0.693 50 0 CCAALO C[N@@H+](C[C@@H]1CCCN1c1cccnn1)[C@H]1CCOC1=O ZINC000106867829 349733617 /nfs/dbraw/zinc/73/36/17/349733617.db2.gz RVORIALHOBTNHJ-RYUDHWBXSA-N 1 2 276.340 0.693 50 0 CCAALO C[C@@H]1CN(c2cc(N3CCC[C@H]3CO)nc[nH+]2)CCO1 ZINC000106905840 136554694 /nfs/dbraw/zinc/55/46/94/136554694.db2.gz VQMOHCHDMLDJKJ-NEPJUHHUSA-N 1 2 278.356 0.663 50 0 CCAALO C[C@@H]1CN(c2cc(N3CCC[C@H]3CO)[nH+]cn2)CCO1 ZINC000106905840 136554695 /nfs/dbraw/zinc/55/46/95/136554695.db2.gz VQMOHCHDMLDJKJ-NEPJUHHUSA-N 1 2 278.356 0.663 50 0 CCAALO O=C(CN1CCOCC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000000155661 347941057 /nfs/dbraw/zinc/94/10/57/347941057.db2.gz PVKKMYOBPUGXKL-UHFFFAOYSA-N 1 2 290.367 0.062 50 0 CCAALO CN(CC(=O)NC(C)(C)C)c1[nH+]cnc2c1cnn2C ZINC000014267970 348035198 /nfs/dbraw/zinc/03/51/98/348035198.db2.gz SSAPBXDFJASVAN-UHFFFAOYSA-N 1 2 276.344 0.714 50 0 CCAALO CC(C)NC(=O)CN(C)c1[nH+]cnc2c1cnn2C ZINC000014266653 348035596 /nfs/dbraw/zinc/03/55/96/348035596.db2.gz ZWHQQYSSINEXEP-UHFFFAOYSA-N 1 2 262.317 0.324 50 0 CCAALO Cc1cc(NC(=O)[C@H](C)[NH+]2CCC(O)CC2)no1 ZINC000016338531 348046480 /nfs/dbraw/zinc/04/64/80/348046480.db2.gz QNRMELOCXDWCGL-VIFPVBQESA-N 1 2 253.302 0.767 50 0 CCAALO C[NH+]1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 ZINC000016577171 348047895 /nfs/dbraw/zinc/04/78/95/348047895.db2.gz UCYIGPWYNGCFOG-UHFFFAOYSA-N 1 2 272.345 0.903 50 0 CCAALO O=C(C[NH+]1CCN(c2cnccn2)CC1)NC1CCCC1 ZINC000027628434 348100333 /nfs/dbraw/zinc/10/03/33/348100333.db2.gz PFLKQDDPNNTFTR-UHFFFAOYSA-N 1 2 289.383 0.657 50 0 CCAALO CCNC(=O)C1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000026711613 348094747 /nfs/dbraw/zinc/09/47/47/348094747.db2.gz BTTKHKAJOBZJAH-UHFFFAOYSA-N 1 2 288.355 0.716 50 0 CCAALO O=C(CN1CC[NH+](C[C@@H](O)c2ccco2)CC1)NC1CC1 ZINC000027203645 348097806 /nfs/dbraw/zinc/09/78/06/348097806.db2.gz ZREZSUCXZUJPBN-CYBMUJFWSA-N 1 2 293.367 0.209 50 0 CCAALO COCCNC(=O)C[N@@H+]1CCn2cccc2[C@H]1C ZINC000032489283 348133699 /nfs/dbraw/zinc/13/36/99/348133699.db2.gz JTQPAWNEUZVXDX-LLVKDONJSA-N 1 2 251.330 0.627 50 0 CCAALO COCCNC(=O)C[N@H+]1CCn2cccc2[C@H]1C ZINC000032489283 348133700 /nfs/dbraw/zinc/13/37/00/348133700.db2.gz JTQPAWNEUZVXDX-LLVKDONJSA-N 1 2 251.330 0.627 50 0 CCAALO CC(C)CNC(=O)NC(=O)[C@@H](C)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000032888184 348140552 /nfs/dbraw/zinc/14/05/52/348140552.db2.gz PICKHWGLRHPYOW-GRYCIOLGSA-N 1 2 285.388 0.966 50 0 CCAALO CC(C)CNC(=O)NC(=O)[C@@H](C)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000032888184 348140554 /nfs/dbraw/zinc/14/05/54/348140554.db2.gz PICKHWGLRHPYOW-GRYCIOLGSA-N 1 2 285.388 0.966 50 0 CCAALO NC(=O)NC(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000035269228 348159181 /nfs/dbraw/zinc/15/91/81/348159181.db2.gz ACGFYIFGQPQTKN-UHFFFAOYSA-N 1 2 296.758 0.657 50 0 CCAALO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1N ZINC000036211050 348160695 /nfs/dbraw/zinc/16/06/95/348160695.db2.gz XLYBFQOQURGOQJ-UHFFFAOYSA-N 1 2 269.370 0.513 50 0 CCAALO Cc1nnc(C[N@H+](C)CCn2c(=O)cc(C)[nH]c2=O)o1 ZINC000253537057 352537490 /nfs/dbraw/zinc/53/74/90/352537490.db2.gz WDFWFJVMDBJRQM-UHFFFAOYSA-N 1 2 279.300 0.081 50 0 CCAALO Cc1nnc(C[N@@H+](C)CCn2c(=O)cc(C)[nH]c2=O)o1 ZINC000253537057 352537491 /nfs/dbraw/zinc/53/74/91/352537491.db2.gz WDFWFJVMDBJRQM-UHFFFAOYSA-N 1 2 279.300 0.081 50 0 CCAALO NC(=O)[C@@H]1C[N@H+](C[C@H](O)c2ccccc2Cl)CCO1 ZINC000051104386 348484908 /nfs/dbraw/zinc/48/49/08/348484908.db2.gz VLBUDQBDNNHDPA-RYUDHWBXSA-N 1 2 284.743 0.560 50 0 CCAALO NC(=O)[C@@H]1C[N@@H+](C[C@H](O)c2ccccc2Cl)CCO1 ZINC000051104386 348484911 /nfs/dbraw/zinc/48/49/11/348484911.db2.gz VLBUDQBDNNHDPA-RYUDHWBXSA-N 1 2 284.743 0.560 50 0 CCAALO CCN(Cc1ccccc1)C(=O)C[N@H+](C)CC(N)=O ZINC000051826799 348496110 /nfs/dbraw/zinc/49/61/10/348496110.db2.gz TWASCLODKKNJQR-UHFFFAOYSA-N 1 2 263.341 0.452 50 0 CCAALO CCN(Cc1ccccc1)C(=O)C[N@@H+](C)CC(N)=O ZINC000051826799 348496112 /nfs/dbraw/zinc/49/61/12/348496112.db2.gz TWASCLODKKNJQR-UHFFFAOYSA-N 1 2 263.341 0.452 50 0 CCAALO CNC(=O)[C@@H]1CCC[N@@H+]1CC(=O)NCc1ccccc1C ZINC000055015330 348567584 /nfs/dbraw/zinc/56/75/84/348567584.db2.gz HLORLIVSBWZZHU-AWEZNQCLSA-N 1 2 289.379 0.822 50 0 CCAALO CNC(=O)[C@@H]1CCC[N@H+]1CC(=O)NCc1ccccc1C ZINC000055015330 348567588 /nfs/dbraw/zinc/56/75/88/348567588.db2.gz HLORLIVSBWZZHU-AWEZNQCLSA-N 1 2 289.379 0.822 50 0 CCAALO C[N@H+](CC(N)=O)CC(=O)N(C1=CCCCC1)C1CC1 ZINC000055059632 348568917 /nfs/dbraw/zinc/56/89/17/348568917.db2.gz TYAJLUXSYBXOAB-UHFFFAOYSA-N 1 2 265.357 0.852 50 0 CCAALO C[N@@H+](CC(N)=O)CC(=O)N(C1=CCCCC1)C1CC1 ZINC000055059632 348568920 /nfs/dbraw/zinc/56/89/20/348568920.db2.gz TYAJLUXSYBXOAB-UHFFFAOYSA-N 1 2 265.357 0.852 50 0 CCAALO CC(=O)N1CC[NH+](CCNC(=O)c2ccc(Cl)o2)CC1 ZINC000060508589 348645363 /nfs/dbraw/zinc/64/53/63/348645363.db2.gz UVAGTIXHPHQZAN-UHFFFAOYSA-N 1 2 299.758 0.827 50 0 CCAALO CC(C)(C)c1cc(C(=O)NCC[NH+]2CCOCC2)[nH]n1 ZINC000065415544 348715648 /nfs/dbraw/zinc/71/56/48/348715648.db2.gz LTSGKACYHGJZGF-UHFFFAOYSA-N 1 2 280.372 0.769 50 0 CCAALO C[C@@H](C[NH+]1CCOCC1)NC(=O)[C@H](C)n1cccn1 ZINC000065449505 348716446 /nfs/dbraw/zinc/71/64/46/348716446.db2.gz HOAWRRCKIOAQKS-RYUDHWBXSA-N 1 2 266.345 0.281 50 0 CCAALO O=C(NCCc1cn2ccccc2[nH+]1)[C@H]1CCC(=O)N1 ZINC000065554532 348721052 /nfs/dbraw/zinc/72/10/52/348721052.db2.gz WBJHGXYCTYUQRL-LLVKDONJSA-N 1 2 272.308 0.272 50 0 CCAALO Cn1c(CNC[C@H]2C[N@H+](C)CCO2)nc2ccccc21 ZINC000065614995 348723886 /nfs/dbraw/zinc/72/38/86/348723886.db2.gz KODBFLDBNSNPJU-LBPRGKRZSA-N 1 2 274.368 0.994 50 0 CCAALO Cn1c(CNC[C@H]2C[N@@H+](C)CCO2)nc2ccccc21 ZINC000065614995 348723889 /nfs/dbraw/zinc/72/38/89/348723889.db2.gz KODBFLDBNSNPJU-LBPRGKRZSA-N 1 2 274.368 0.994 50 0 CCAALO C[C@H]1C[NH+](CCNC(=O)c2ccnn2C)C[C@H](C)O1 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1 2 278.356 0.861 50 0 CCAALO NC(=O)[C@@H]1C[C@H](O)C[N@@H+]1Cc1ccc(Cl)cc1 ZINC000106552745 186126528 /nfs/dbraw/zinc/12/65/28/186126528.db2.gz PQNQJUVWNCQEJF-QWRGUYRKSA-N 1 2 254.717 0.761 50 0 CCAALO NC(=O)[C@@H]1C[C@H](O)C[N@H+]1Cc1ccc(Cl)cc1 ZINC000106552745 186126530 /nfs/dbraw/zinc/12/65/30/186126530.db2.gz PQNQJUVWNCQEJF-QWRGUYRKSA-N 1 2 254.717 0.761 50 0 CCAALO COC(=O)[C@H]1CC[N@H+](Cc2ncnn2C)C[C@H]1C ZINC000191860448 351776396 /nfs/dbraw/zinc/77/63/96/351776396.db2.gz XFCGAZAHMUOQNC-ZJUUUORDSA-N 1 2 252.318 0.446 50 0 CCAALO COC(=O)[C@H]1CC[N@@H+](Cc2ncnn2C)C[C@H]1C ZINC000191860448 351776398 /nfs/dbraw/zinc/77/63/98/351776398.db2.gz XFCGAZAHMUOQNC-ZJUUUORDSA-N 1 2 252.318 0.446 50 0 CCAALO CCc1cc(C(=O)NCCc2c[nH+]c[nH]2)cc(=O)[nH]1 ZINC000214985786 351933707 /nfs/dbraw/zinc/93/37/07/351933707.db2.gz WHHNGORJVMADJO-UHFFFAOYSA-N 1 2 260.297 0.633 50 0 CCAALO CCc1cc(C(=O)NCCc2c[nH]c[nH+]2)cc(=O)[nH]1 ZINC000214985786 351933710 /nfs/dbraw/zinc/93/37/10/351933710.db2.gz WHHNGORJVMADJO-UHFFFAOYSA-N 1 2 260.297 0.633 50 0 CCAALO Cc1noc(CCCNC(=O)[C@@H]2CCc3[nH+]c[nH]c3C2)n1 ZINC000225512972 352008433 /nfs/dbraw/zinc/00/84/33/352008433.db2.gz WJNWENXZMAQOEY-SNVBAGLBSA-N 1 2 289.339 0.955 50 0 CCAALO Cc1noc(CCCNC(=O)[C@@H]2CCc3[nH]c[nH+]c3C2)n1 ZINC000225512972 352008435 /nfs/dbraw/zinc/00/84/35/352008435.db2.gz WJNWENXZMAQOEY-SNVBAGLBSA-N 1 2 289.339 0.955 50 0 CCAALO CC(=O)N[C@H]1CCC[N@@H+]([C@@H](C(N)=O)c2ccccc2)C1 ZINC000222040029 351981243 /nfs/dbraw/zinc/98/12/43/351981243.db2.gz QLCUVAGQDXXBEF-UONOGXRCSA-N 1 2 275.352 0.814 50 0 CCAALO CC(=O)N[C@H]1CCC[N@H+]([C@@H](C(N)=O)c2ccccc2)C1 ZINC000222040029 351981247 /nfs/dbraw/zinc/98/12/47/351981247.db2.gz QLCUVAGQDXXBEF-UONOGXRCSA-N 1 2 275.352 0.814 50 0 CCAALO Cn1cc[nH+]c1CCNC(=O)CN1CCCCCC1=O ZINC000252481472 352515736 /nfs/dbraw/zinc/51/57/36/352515736.db2.gz CMUMUMLJJONQRB-UHFFFAOYSA-N 1 2 278.356 0.481 50 0 CCAALO C/C(=C\c1ccco1)C(=O)NC[C@H](O)C[NH+]1CCOCC1 ZINC000606444535 363288406 /nfs/dbraw/zinc/28/84/06/363288406.db2.gz RPNAMONNAXCYIQ-SRXBQZRASA-N 1 2 294.351 0.492 50 0 CCAALO COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(F)cc2)C[NH2+]1 ZINC000299770211 354049293 /nfs/dbraw/zinc/04/92/93/354049293.db2.gz NXKPLSUJKUAPBH-QWRGUYRKSA-N 1 2 266.272 0.459 50 0 CCAALO C[C@H](NC(=O)C[N@@H+]1CCCc2occc2C1)C(=O)N(C)C ZINC000377487922 357578809 /nfs/dbraw/zinc/57/88/09/357578809.db2.gz GGVVGRIUDGWPDE-NSHDSACASA-N 1 2 293.367 0.621 50 0 CCAALO C[C@H](NC(=O)C[N@H+]1CCCc2occc2C1)C(=O)N(C)C ZINC000377487922 357578812 /nfs/dbraw/zinc/57/88/12/357578812.db2.gz GGVVGRIUDGWPDE-NSHDSACASA-N 1 2 293.367 0.621 50 0 CCAALO Cc1c[nH]c(CN(C)Cc2cc(=O)n3[nH]cnc3n2)[nH+]1 ZINC000334159663 206119513 /nfs/dbraw/zinc/11/95/13/206119513.db2.gz BJWFTLMYCCVGMR-UHFFFAOYSA-N 1 2 273.300 0.081 50 0 CCAALO O=c1[nH]c2ccccc2c(=O)n1CCC[NH+]1CCOCC1 ZINC000020101587 388794996 /nfs/dbraw/zinc/79/49/96/388794996.db2.gz FBUHJSLTQFPHBH-UHFFFAOYSA-N 1 2 289.335 0.412 50 0 CCAALO CCCC(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000023462118 388805503 /nfs/dbraw/zinc/80/55/03/388805503.db2.gz MAIOJPAOGRMZJU-UHFFFAOYSA-N 1 2 288.355 0.812 50 0 CCAALO O=C(NC1CCC1)c1cc(C[N@H+]2CCC[C@@H](O)C2)on1 ZINC000012430785 388784856 /nfs/dbraw/zinc/78/48/56/388784856.db2.gz PVMDYPAKXZLGKI-LLVKDONJSA-N 1 2 279.340 0.914 50 0 CCAALO O=C(NC1CCC1)c1cc(C[N@@H+]2CCC[C@@H](O)C2)on1 ZINC000012430785 388784861 /nfs/dbraw/zinc/78/48/61/388784861.db2.gz PVMDYPAKXZLGKI-LLVKDONJSA-N 1 2 279.340 0.914 50 0 CCAALO CC[C@@H]1CCCCN1C(=O)C[N@H+](CC(N)=O)C(C)C ZINC000016419756 388790120 /nfs/dbraw/zinc/79/01/20/388790120.db2.gz NIKZLPADZUCPIW-GFCCVEGCSA-N 1 2 269.389 0.973 50 0 CCAALO CC[C@@H]1CCCCN1C(=O)C[N@@H+](CC(N)=O)C(C)C ZINC000016419756 388790121 /nfs/dbraw/zinc/79/01/21/388790121.db2.gz NIKZLPADZUCPIW-GFCCVEGCSA-N 1 2 269.389 0.973 50 0 CCAALO Cc1ccccc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000035993514 388837973 /nfs/dbraw/zinc/83/79/73/388837973.db2.gz LHBPVAZBQPJKSL-UHFFFAOYSA-N 1 2 254.355 0.931 50 0 CCAALO CN(C)c1[nH+]cccc1CNC(=O)[C@H]1CCC(=O)N1 ZINC000048260957 388888737 /nfs/dbraw/zinc/88/87/37/388888737.db2.gz ODLKFNLXWRJCSX-SNVBAGLBSA-N 1 2 262.313 0.042 50 0 CCAALO COC(=O)N1CCCC[C@@H]1C(=O)N1CCc2[nH]c[nH+]c2C1 ZINC000096166615 389047326 /nfs/dbraw/zinc/04/73/26/389047326.db2.gz HSDSLTIQFBTMCX-GFCCVEGCSA-N 1 2 292.339 0.915 50 0 CCAALO COC(=O)N1CCCC[C@@H]1C(=O)N1CCc2[nH+]c[nH]c2C1 ZINC000096166615 389047328 /nfs/dbraw/zinc/04/73/28/389047328.db2.gz HSDSLTIQFBTMCX-GFCCVEGCSA-N 1 2 292.339 0.915 50 0 CCAALO CCn1ncnc1CNC(=O)C(C)(C)[NH+]1CCOCC1 ZINC000338268590 389100700 /nfs/dbraw/zinc/10/07/00/389100700.db2.gz XYJDJWKCFFDSPL-UHFFFAOYSA-N 1 2 281.360 0.025 50 0 CCAALO CC(=O)NC(C)(C)C(=O)N[C@@H](c1[nH+]ccn1C)C1CC1 ZINC000426361244 389663575 /nfs/dbraw/zinc/66/35/75/389663575.db2.gz UMTSOGQXDJWFRX-LLVKDONJSA-N 1 2 278.356 0.902 50 0 CCAALO O=C(N[C@H]1COC[C@@H]1[NH+]1CCCC1)c1[nH]nc2c1CCC2 ZINC000426430741 389666256 /nfs/dbraw/zinc/66/62/56/389666256.db2.gz NLNQQSZWRNEWGK-STQMWFEESA-N 1 2 290.367 0.491 50 0 CCAALO CN(Cc1[nH]cc[nH+]1)C(=O)N[C@H]1CC[C@H](O)CC1 ZINC000426440449 389667661 /nfs/dbraw/zinc/66/76/61/389667661.db2.gz YTNBLWAOBMHXKS-MGCOHNPYSA-N 1 2 252.318 0.855 50 0 CCAALO CCc1ccccc1S(=O)(=O)N1CC[N@H+](C)C[C@H]1CO ZINC000585115438 390356760 /nfs/dbraw/zinc/35/67/60/390356760.db2.gz ZYBNOYJAJHALEW-ZDUSSCGKSA-N 1 2 298.408 0.546 50 0 CCAALO CCc1ccccc1S(=O)(=O)N1CC[N@@H+](C)C[C@H]1CO ZINC000585115438 390356761 /nfs/dbraw/zinc/35/67/61/390356761.db2.gz ZYBNOYJAJHALEW-ZDUSSCGKSA-N 1 2 298.408 0.546 50 0 CCAALO CS(=O)(=O)N1CCC[C@H](Oc2cc[nH+]cc2)C1 ZINC000575605016 390842806 /nfs/dbraw/zinc/84/28/06/390842806.db2.gz KMSCKKFHDHOVRH-NSHDSACASA-N 1 2 256.327 0.884 50 0 CCAALO Cc1ccccc1CNC(=O)C[N@@H+](C)CC(=O)N(C)C ZINC000007592707 170291884 /nfs/dbraw/zinc/29/18/84/170291884.db2.gz XDPUTUZDOQGJIC-UHFFFAOYSA-N 1 2 277.368 0.631 50 0 CCAALO Cc1ccccc1CNC(=O)C[N@H+](C)CC(=O)N(C)C ZINC000007592707 170291886 /nfs/dbraw/zinc/29/18/86/170291886.db2.gz XDPUTUZDOQGJIC-UHFFFAOYSA-N 1 2 277.368 0.631 50 0 CCAALO COc1ccc(C(=O)N2CC[NH+](CCO)CC2)cc1 ZINC000020158853 171040167 /nfs/dbraw/zinc/04/01/67/171040167.db2.gz IOMLBUXMWDKLDE-UHFFFAOYSA-N 1 2 264.325 0.445 50 0 CCAALO COc1cccc(OC)c1C(=O)NCC[NH+]1CCOCC1 ZINC000020274536 171131375 /nfs/dbraw/zinc/13/13/75/171131375.db2.gz FELMDPBTMHMMCN-UHFFFAOYSA-N 1 2 294.351 0.766 50 0 CCAALO NC(=O)CN1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000020457821 171208955 /nfs/dbraw/zinc/20/89/55/171208955.db2.gz SMZNKCOQPQOTQJ-UHFFFAOYSA-N 1 2 267.760 0.943 50 0 CCAALO NC(=O)C[NH+]1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000020457821 171208956 /nfs/dbraw/zinc/20/89/56/171208956.db2.gz SMZNKCOQPQOTQJ-UHFFFAOYSA-N 1 2 267.760 0.943 50 0 CCAALO C[NH+]1CCN(C(=O)C(=O)Nc2cccc3ncccc32)CC1 ZINC000020647643 171268791 /nfs/dbraw/zinc/26/87/91/171268791.db2.gz PDEBBHZIHAWPNB-UHFFFAOYSA-N 1 2 298.346 0.947 50 0 CCAALO Cn1ncc2c1nc(NCCO)[nH+]c2N1CCCC1 ZINC000020745396 171271274 /nfs/dbraw/zinc/27/12/74/171271274.db2.gz AFGGGSIYCGXXQY-UHFFFAOYSA-N 1 2 262.317 0.368 50 0 CCAALO CCn1nccc1CC[N@@H+]1C[C@H](F)C[C@H]1C(N)=O ZINC000285457200 196289353 /nfs/dbraw/zinc/28/93/53/196289353.db2.gz LFOZNDMEGJMCMZ-KOLCDFICSA-N 1 2 254.309 0.343 50 0 CCAALO CCn1nccc1CC[N@H+]1C[C@H](F)C[C@H]1C(N)=O ZINC000285457200 196289355 /nfs/dbraw/zinc/28/93/55/196289355.db2.gz LFOZNDMEGJMCMZ-KOLCDFICSA-N 1 2 254.309 0.343 50 0 CCAALO CC[C@@H]1C[N@H+](CCN2C(=O)NC(C)(C)C2=O)CCO1 ZINC000040501363 174297380 /nfs/dbraw/zinc/29/73/80/174297380.db2.gz FVPKYKULSKCQEP-SNVBAGLBSA-N 1 2 269.345 0.428 50 0 CCAALO CC[C@@H]1C[N@@H+](CCN2C(=O)NC(C)(C)C2=O)CCO1 ZINC000040501363 174297381 /nfs/dbraw/zinc/29/73/81/174297381.db2.gz FVPKYKULSKCQEP-SNVBAGLBSA-N 1 2 269.345 0.428 50 0 CCAALO Cc1cc(C)n(CC(=O)NC[C@H](C)[NH+]2CCOCC2)n1 ZINC000040509841 174303933 /nfs/dbraw/zinc/30/39/33/174303933.db2.gz ACGJKZYGMRNAFT-ZDUSSCGKSA-N 1 2 280.372 0.337 50 0 CCAALO COC[C@H](O)C[NH2+]CCc1ccc(OC)c(OC)c1 ZINC000044125362 175143756 /nfs/dbraw/zinc/14/37/56/175143756.db2.gz VOYCIJVEWNMLON-GFCCVEGCSA-N 1 2 269.341 0.843 50 0 CCAALO CCC(C)(C)NC(=O)C[N@@H+]1CCCC[C@H]1C(N)=O ZINC000044871683 175268555 /nfs/dbraw/zinc/26/85/55/175268555.db2.gz GILDCPIOZBOMCL-JTQLQIEISA-N 1 2 255.362 0.631 50 0 CCAALO CCC(C)(C)NC(=O)C[N@H+]1CCCC[C@H]1C(N)=O ZINC000044871683 175268556 /nfs/dbraw/zinc/26/85/56/175268556.db2.gz GILDCPIOZBOMCL-JTQLQIEISA-N 1 2 255.362 0.631 50 0 CCAALO C[C@@H](CNC(=O)c1cccn1C)[N@@H+]1CCOC[C@H]1C ZINC000071900324 176293357 /nfs/dbraw/zinc/29/33/57/176293357.db2.gz NUXNNAFHIXEONQ-NWDGAFQWSA-N 1 2 265.357 0.864 50 0 CCAALO C[C@@H](CNC(=O)c1cccn1C)[N@H+]1CCOC[C@H]1C ZINC000071900324 176293358 /nfs/dbraw/zinc/29/33/58/176293358.db2.gz NUXNNAFHIXEONQ-NWDGAFQWSA-N 1 2 265.357 0.864 50 0 CCAALO NS(=O)(=O)C[C@@H]1CCC[N@@H+]1Cc1ccc(Cl)nc1 ZINC000084425559 544492037 /nfs/dbraw/zinc/49/20/37/544492037.db2.gz GOGCQSYWQFCHBD-JTQLQIEISA-N 1 2 289.788 0.988 50 0 CCAALO NS(=O)(=O)C[C@@H]1CCC[N@H+]1Cc1ccc(Cl)nc1 ZINC000084425559 544492039 /nfs/dbraw/zinc/49/20/39/544492039.db2.gz GOGCQSYWQFCHBD-JTQLQIEISA-N 1 2 289.788 0.988 50 0 CCAALO CN(C)C(=O)[C@H]1CCCN1c1ncnc2c1C[N@H+](C)CC2 ZINC000065476909 289021811 /nfs/dbraw/zinc/02/18/11/289021811.db2.gz NNOJVZWJPYLUCK-CYBMUJFWSA-N 1 2 289.383 0.522 50 0 CCAALO CN(C)C(=O)[C@H]1CCCN1c1ncnc2c1C[N@@H+](C)CC2 ZINC000065476909 289021812 /nfs/dbraw/zinc/02/18/12/289021812.db2.gz NNOJVZWJPYLUCK-CYBMUJFWSA-N 1 2 289.383 0.522 50 0 CCAALO Cc1cccn2c(CC(=O)NCCn3cncn3)c[nH+]c12 ZINC000534669316 328346675 /nfs/dbraw/zinc/34/66/75/328346675.db2.gz YVYVDHMYPDYYGE-UHFFFAOYSA-N 1 2 284.323 0.593 50 0 CCAALO COCC[C@H]1C[N@H+](CCN2CCCC2=O)CCO1 ZINC000670433969 545234793 /nfs/dbraw/zinc/23/47/93/545234793.db2.gz AZVUXTIKFLTYBS-LBPRGKRZSA-N 1 2 256.346 0.346 50 0 CCAALO COCC[C@H]1C[N@@H+](CCN2CCCC2=O)CCO1 ZINC000670433969 545234794 /nfs/dbraw/zinc/23/47/94/545234794.db2.gz AZVUXTIKFLTYBS-LBPRGKRZSA-N 1 2 256.346 0.346 50 0 CCAALO CC(C)c1nsc(NC[C@H](O)C[NH+]2CCOCC2)n1 ZINC000096482678 528516788 /nfs/dbraw/zinc/51/67/88/528516788.db2.gz CHKKOMMICYGLFL-JTQLQIEISA-N 1 2 286.401 0.767 50 0 CCAALO CNC(=O)[C@H]1CCN(C(=O)C[N@H+](C)Cc2ccccn2)C1 ZINC000670456420 545236396 /nfs/dbraw/zinc/23/63/96/545236396.db2.gz PMDPSMQTIYGECL-LBPRGKRZSA-N 1 2 290.367 0.108 50 0 CCAALO CNC(=O)[C@H]1CCN(C(=O)C[N@@H+](C)Cc2ccccn2)C1 ZINC000670456420 545236397 /nfs/dbraw/zinc/23/63/97/545236397.db2.gz PMDPSMQTIYGECL-LBPRGKRZSA-N 1 2 290.367 0.108 50 0 CCAALO OCCC[C@@H](CO)Nc1cc(N2CCCC2)nc[nH+]1 ZINC000952845410 841567795 /nfs/dbraw/zinc/56/77/95/841567795.db2.gz NRDREYDQABUKAR-NSHDSACASA-N 1 2 266.345 0.622 50 0 CCAALO OCCC[C@@H](CO)Nc1cc(N2CCCC2)[nH+]cn1 ZINC000952845410 841567804 /nfs/dbraw/zinc/56/78/04/841567804.db2.gz NRDREYDQABUKAR-NSHDSACASA-N 1 2 266.345 0.622 50 0 CCAALO O[C@@H]1CCN(c2cc[nH+]c(N3CCn4cncc4C3)n2)C1 ZINC000072148207 854028318 /nfs/dbraw/zinc/02/83/18/854028318.db2.gz DPSVXNZRVQUGAE-GFCCVEGCSA-N 1 2 286.339 0.264 50 0 CCAALO C[C@H]1C[C@@H]1C(=O)N1CC[NH+](CCNC(=O)C2CCC2)CC1 ZINC000095953593 185041151 /nfs/dbraw/zinc/04/11/51/185041151.db2.gz RUEZAZARMLKNKY-JSGCOSHPSA-N 1 2 293.411 0.703 50 0 CCAALO C[C@@H](C(=O)NC(C)(C)C)[N@@H+]1CCC[C@H](S(N)(=O)=O)C1 ZINC000095405685 349608039 /nfs/dbraw/zinc/60/80/39/349608039.db2.gz JZJCYSVYJWPTRI-UWVGGRQHSA-N 1 2 291.417 0.043 50 0 CCAALO C[C@@H](C(=O)NC(C)(C)C)[N@H+]1CCC[C@H](S(N)(=O)=O)C1 ZINC000095405685 349608041 /nfs/dbraw/zinc/60/80/41/349608041.db2.gz JZJCYSVYJWPTRI-UWVGGRQHSA-N 1 2 291.417 0.043 50 0 CCAALO C[C@@H]1CCCC[C@H]1NC(=O)C[N@H+](C)CCNC(=O)N(C)C ZINC000095456028 349612824 /nfs/dbraw/zinc/61/28/24/349612824.db2.gz FXHPZMXIEJIKSE-CHWSQXEVSA-N 1 2 298.431 0.884 50 0 CCAALO C[C@@H]1CCCC[C@H]1NC(=O)C[N@@H+](C)CCNC(=O)N(C)C ZINC000095456028 349612827 /nfs/dbraw/zinc/61/28/27/349612827.db2.gz FXHPZMXIEJIKSE-CHWSQXEVSA-N 1 2 298.431 0.884 50 0 CCAALO C[C@@H](CO)N(C)c1cc(N(C)[C@@H](C)CO)[nH+]cn1 ZINC000097096774 349627710 /nfs/dbraw/zinc/62/77/10/349627710.db2.gz PPTLCXMWRGMYDV-UWVGGRQHSA-N 1 2 254.334 0.111 50 0 CCAALO CNC(=O)[C@@H]1C[N@H+](Cc2ccc(O)cc2)CCO1 ZINC000097104780 349628148 /nfs/dbraw/zinc/62/81/48/349628148.db2.gz DUXAIKYUTBSACW-LBPRGKRZSA-N 1 2 250.298 0.339 50 0 CCAALO CNC(=O)[C@@H]1C[N@@H+](Cc2ccc(O)cc2)CCO1 ZINC000097104780 349628149 /nfs/dbraw/zinc/62/81/49/349628149.db2.gz DUXAIKYUTBSACW-LBPRGKRZSA-N 1 2 250.298 0.339 50 0 CCAALO CNc1c(=O)c(=O)c1N1CC[NH+](Cc2ccccc2)CC1 ZINC000101692468 349668218 /nfs/dbraw/zinc/66/82/18/349668218.db2.gz ISSYKIWWXVITCD-UHFFFAOYSA-N 1 2 285.347 0.647 50 0 CCAALO O=C(C[N@H+]1CC[C@@H](O)C1)N1CC(=O)Nc2ccccc21 ZINC000114485901 349834438 /nfs/dbraw/zinc/83/44/38/349834438.db2.gz LQPBDISTQIFOAV-SNVBAGLBSA-N 1 2 275.308 0.038 50 0 CCAALO O=C(C[N@@H+]1CC[C@@H](O)C1)N1CC(=O)Nc2ccccc21 ZINC000114485901 349834439 /nfs/dbraw/zinc/83/44/39/349834439.db2.gz LQPBDISTQIFOAV-SNVBAGLBSA-N 1 2 275.308 0.038 50 0 CCAALO CC[C@@H]1CN(C(=O)c2cnns2)C[C@@H]1[NH+]1CCOCC1 ZINC000084736134 178922626 /nfs/dbraw/zinc/92/26/26/178922626.db2.gz GVMUAHLKLNRWNV-MNOVXSKESA-N 1 2 296.396 0.721 50 0 CCAALO NNc1nc(Nc2ccccc2)nc(N2CCOCC2)[nH+]1 ZINC000001029820 347952486 /nfs/dbraw/zinc/95/24/86/347952486.db2.gz YDTLHKWHMIBBOM-UHFFFAOYSA-N 1 2 287.327 0.737 50 0 CCAALO CCOc1ccccc1NC(=O)C[C@H]1[NH2+]CCNC1=O ZINC000000544989 347949821 /nfs/dbraw/zinc/94/98/21/347949821.db2.gz FEAVQOFMKJXHBZ-LLVKDONJSA-N 1 2 277.324 0.502 50 0 CCAALO Nc1nc2c(c(=O)n1CCCn1cc[nH+]c1)CCCC2 ZINC000005615430 348002221 /nfs/dbraw/zinc/00/22/21/348002221.db2.gz UYKAJCYLBBONOR-UHFFFAOYSA-N 1 2 273.340 0.991 50 0 CCAALO COc1cc2c(cc1OC)C[N@H+](CC(N)=O)CC2 ZINC000003210557 347979116 /nfs/dbraw/zinc/97/91/16/347979116.db2.gz FWEUYDFGNVCLJQ-UHFFFAOYSA-N 1 2 250.298 0.547 50 0 biogenic CCAALO COc1cc2c(cc1OC)C[N@@H+](CC(N)=O)CC2 ZINC000003210557 347979122 /nfs/dbraw/zinc/97/91/22/347979122.db2.gz FWEUYDFGNVCLJQ-UHFFFAOYSA-N 1 2 250.298 0.547 50 0 biogenic CCAALO CC(C)[N@H+](CC(N)=O)CC(=O)NCCc1cccs1 ZINC000016419583 348046977 /nfs/dbraw/zinc/04/69/77/348046977.db2.gz CKOCMNSLMAMGMA-UHFFFAOYSA-N 1 2 283.397 0.603 50 0 CCAALO CC(C)[N@@H+](CC(N)=O)CC(=O)NCCc1cccs1 ZINC000016419583 348046979 /nfs/dbraw/zinc/04/69/79/348046979.db2.gz CKOCMNSLMAMGMA-UHFFFAOYSA-N 1 2 283.397 0.603 50 0 CCAALO Cn1cnc(S(=O)(=O)N2CC[NH+](C)CC2)c1Cl ZINC000027931164 348103112 /nfs/dbraw/zinc/10/31/12/348103112.db2.gz DDVNJJWBWQUPPH-UHFFFAOYSA-N 1 2 278.765 0.010 50 0 CCAALO Cc1nn(C)c(C)c1C(=O)NCC[NH+]1CCOCC1 ZINC000028226927 348105459 /nfs/dbraw/zinc/10/54/59/348105459.db2.gz VBYCFTFQFZWDSR-UHFFFAOYSA-N 1 2 266.345 0.099 50 0 CCAALO Cc1cnc(C(=O)NC[C@@H](C)[NH+]2CCOCC2)cn1 ZINC000029958205 348116057 /nfs/dbraw/zinc/11/60/57/348116057.db2.gz YNLGDIBHDZABDK-LLVKDONJSA-N 1 2 264.329 0.236 50 0 CCAALO C[C@H](C(=O)NCc1cccnc1-n1cc[nH+]c1)n1cncn1 ZINC000029909241 348116246 /nfs/dbraw/zinc/11/62/46/348116246.db2.gz PEBFMDWWSQXNGV-LLVKDONJSA-N 1 2 297.322 0.736 50 0 CCAALO O=C(CCn1cncn1)NCCc1cn2ccccc2[nH+]1 ZINC000023464611 348084824 /nfs/dbraw/zinc/08/48/24/348084824.db2.gz IGSVNPHHEUENJE-UHFFFAOYSA-N 1 2 284.323 0.675 50 0 CCAALO NS(=O)(=O)c1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000027342180 348098453 /nfs/dbraw/zinc/09/84/53/348098453.db2.gz WAKMPLDWYRISBC-UHFFFAOYSA-N 1 2 286.353 0.045 50 0 CCAALO CS(=O)(=O)N1CC[NH+](CCc2ccccn2)CC1 ZINC000032594166 348135042 /nfs/dbraw/zinc/13/50/42/348135042.db2.gz IVGQCQMWILKFSU-UHFFFAOYSA-N 1 2 269.370 0.201 50 0 CCAALO CN(C)c1[nH+]cccc1CNC(=O)c1ccc[nH]c1=O ZINC000032689225 348137884 /nfs/dbraw/zinc/13/78/84/348137884.db2.gz ACYYKCVPINZECM-UHFFFAOYSA-N 1 2 272.308 0.766 50 0 CCAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)Cn1ccccc1=O ZINC000042534971 348283797 /nfs/dbraw/zinc/28/37/97/348283797.db2.gz QLHIUGSLVQOEOZ-NSHDSACASA-N 1 2 260.297 0.250 50 0 CCAALO C[C@H](O)CNC(=O)NCc1ccc[nH+]c1N(C)C ZINC000047673408 348385108 /nfs/dbraw/zinc/38/51/08/348385108.db2.gz LPDKHVFYGATPGF-VIFPVBQESA-N 1 2 252.318 0.328 50 0 CCAALO CCCC[N@H+](CC(N)=O)CC(=O)N[C@@H](C)C(C)C ZINC000048047775 348397230 /nfs/dbraw/zinc/39/72/30/348397230.db2.gz JMKWHHBLMHOVLG-NSHDSACASA-N 1 2 257.378 0.735 50 0 CCAALO CCCC[N@@H+](CC(N)=O)CC(=O)N[C@@H](C)C(C)C ZINC000048047775 348397233 /nfs/dbraw/zinc/39/72/33/348397233.db2.gz JMKWHHBLMHOVLG-NSHDSACASA-N 1 2 257.378 0.735 50 0 CCAALO Cn1ncc2c1nc(C[N@H+](C)C[C@H]1CCCCO1)[nH]c2=O ZINC000052863910 348516478 /nfs/dbraw/zinc/51/64/78/348516478.db2.gz JESCMVQWQKGKCE-SNVBAGLBSA-N 1 2 291.355 0.658 50 0 CCAALO Cn1ncc2c1nc(C[N@@H+](C)C[C@H]1CCCCO1)[nH]c2=O ZINC000052863910 348516480 /nfs/dbraw/zinc/51/64/80/348516480.db2.gz JESCMVQWQKGKCE-SNVBAGLBSA-N 1 2 291.355 0.658 50 0 CCAALO Cc1nc2ccccc2nc1C[NH+]1CCN(CC(N)=O)CC1 ZINC000054977882 348567142 /nfs/dbraw/zinc/56/71/42/348567142.db2.gz DNXVODFFQWFVBE-UHFFFAOYSA-N 1 2 299.378 0.541 50 0 CCAALO COc1ccc(OCC[N@@H+]2CCNC(=O)C2)cc1 ZINC000057450365 348609557 /nfs/dbraw/zinc/60/95/57/348609557.db2.gz AQVCTYQSZBTOHC-UHFFFAOYSA-N 1 2 250.298 0.506 50 0 CCAALO COc1ccc(OCC[N@H+]2CCNC(=O)C2)cc1 ZINC000057450365 348609560 /nfs/dbraw/zinc/60/95/60/348609560.db2.gz AQVCTYQSZBTOHC-UHFFFAOYSA-N 1 2 250.298 0.506 50 0 CCAALO COc1cccc(N2CC[N@H+](C(CO)CO)[C@@H](C)C2=O)c1 ZINC000065456479 348717157 /nfs/dbraw/zinc/71/71/57/348717157.db2.gz ZQUHHVRCHNDDJC-NSHDSACASA-N 1 2 294.351 0.086 50 0 CCAALO COc1cccc(N2CC[N@@H+](C(CO)CO)[C@@H](C)C2=O)c1 ZINC000065456479 348717159 /nfs/dbraw/zinc/71/71/59/348717159.db2.gz ZQUHHVRCHNDDJC-NSHDSACASA-N 1 2 294.351 0.086 50 0 CCAALO CCNC(=O)NCC[C@H]1C[N@H+](Cc2ccccn2)CCO1 ZINC000067648907 348780537 /nfs/dbraw/zinc/78/05/37/348780537.db2.gz RTNAGMNUWSOEHO-AWEZNQCLSA-N 1 2 292.383 0.992 50 0 CCAALO CCNC(=O)NCC[C@H]1C[N@@H+](Cc2ccccn2)CCO1 ZINC000067648907 348780540 /nfs/dbraw/zinc/78/05/40/348780540.db2.gz RTNAGMNUWSOEHO-AWEZNQCLSA-N 1 2 292.383 0.992 50 0 CCAALO CC[N@@H+]1CCO[C@H](CCNC(=O)C(=O)c2ccco2)C1 ZINC000067946445 348791144 /nfs/dbraw/zinc/79/11/44/348791144.db2.gz AMHLBXLYPAULCA-LLVKDONJSA-N 1 2 280.324 0.689 50 0 CCAALO CC[N@H+]1CCO[C@H](CCNC(=O)C(=O)c2ccco2)C1 ZINC000067946445 348791145 /nfs/dbraw/zinc/79/11/45/348791145.db2.gz AMHLBXLYPAULCA-LLVKDONJSA-N 1 2 280.324 0.689 50 0 CCAALO Cn1cc[nH+]c1CN1CCO[C@@H](Cn2cccn2)C1 ZINC000069392640 348843656 /nfs/dbraw/zinc/84/36/56/348843656.db2.gz BEJNQCWQWBRBNT-GFCCVEGCSA-N 1 2 261.329 0.518 50 0 CCAALO CCCc1c[nH+]c(C)nc1N1CC[NH2+][C@@H](C(=O)[O-])C1 ZINC000071748029 348910380 /nfs/dbraw/zinc/91/03/80/348910380.db2.gz PEYXCYIZINJJLT-LLVKDONJSA-N 1 2 264.329 0.600 50 0 CCAALO C[C@H](C(=O)N[C@H]1CCc2[nH+]ccn2C1)n1cncn1 ZINC000072278854 348919114 /nfs/dbraw/zinc/91/91/14/348919114.db2.gz SRZLFIQJANPSBG-ZJUUUORDSA-N 1 2 260.301 0.167 50 0 CCAALO COCCN(CC(=O)N(C)C)c1cc[nH+]c(C)n1 ZINC000075092167 349020906 /nfs/dbraw/zinc/02/09/06/349020906.db2.gz PXIYVTCJBDKTLB-UHFFFAOYSA-N 1 2 252.318 0.326 50 0 CCAALO C[C@@H](NC(=O)Cn1cnnn1)c1cccc(-n2cc[nH+]c2)c1 ZINC000076067566 349068705 /nfs/dbraw/zinc/06/87/05/349068705.db2.gz ZFRQLCGXZRHBBZ-LLVKDONJSA-N 1 2 297.322 0.736 50 0 CCAALO CCCn1nc2c(cc1=O)C[N@@H+](CCS(C)(=O)=O)CC2 ZINC000076063920 349067154 /nfs/dbraw/zinc/06/71/54/349067154.db2.gz JUGMTYQGDNJVTD-UHFFFAOYSA-N 1 2 299.396 0.056 50 0 CCAALO CCCn1nc2c(cc1=O)C[N@H+](CCS(C)(=O)=O)CC2 ZINC000076063920 349067155 /nfs/dbraw/zinc/06/71/55/349067155.db2.gz JUGMTYQGDNJVTD-UHFFFAOYSA-N 1 2 299.396 0.056 50 0 CCAALO COC(=O)Cn1ncc2c1nc[nH+]c2N[C@H](CO)C(C)C ZINC000079021891 349164179 /nfs/dbraw/zinc/16/41/79/349164179.db2.gz CQWNSKNBVHLJND-SNVBAGLBSA-N 1 2 293.327 0.428 50 0 CCAALO Cn1cc[nH+]c1[C@H](NS(N)(=O)=O)c1ccc(F)cc1 ZINC000089761340 349406848 /nfs/dbraw/zinc/40/68/48/349406848.db2.gz OSNDTFQSVLFFGC-SNVBAGLBSA-N 1 2 284.316 0.442 50 0 CCAALO CCc1nc(CN2CC[NH+](CC(=O)N(C)C)CC2)cs1 ZINC000089289935 349381138 /nfs/dbraw/zinc/38/11/38/349381138.db2.gz XVFJLGVRMGTGML-UHFFFAOYSA-N 1 2 296.440 0.911 50 0 CCAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)N[C@@H](C)CN1CCOCC1 ZINC000089904417 349411873 /nfs/dbraw/zinc/41/18/73/349411873.db2.gz LGBWVQMYHBBHEC-STQMWFEESA-N 1 2 295.387 0.292 50 0 CCAALO C[C@@H](Cn1cccn1)NC(=O)NCCn1cc[nH+]c1 ZINC000089904399 349412057 /nfs/dbraw/zinc/41/20/57/349412057.db2.gz YNUOCEUWVHPSAW-NSHDSACASA-N 1 2 262.317 0.468 50 0 CCAALO C[C@@H]1C[N@H+](Cc2nc(C(N)=O)no2)CC[C@@]1(O)C1CC1 ZINC000091746707 180245561 /nfs/dbraw/zinc/24/55/61/180245561.db2.gz GGWZAKHNLFVOPP-OQPBUACISA-N 1 2 280.328 0.151 50 0 CCAALO C[C@@H]1C[N@@H+](Cc2nc(C(N)=O)no2)CC[C@@]1(O)C1CC1 ZINC000091746707 180245563 /nfs/dbraw/zinc/24/55/63/180245563.db2.gz GGWZAKHNLFVOPP-OQPBUACISA-N 1 2 280.328 0.151 50 0 CCAALO OCCO[C@H]1C[C@@H](O)C12CC[NH+](Cc1ncc[nH]1)CC2 ZINC000091829396 180266032 /nfs/dbraw/zinc/26/60/32/180266032.db2.gz OFELDZGPWZHVBT-NEPJUHHUSA-N 1 2 281.356 0.134 50 0 CCAALO COc1cc(OC)nc(NC[C@@H]2C[N@H+](C)CCO2)n1 ZINC000135006052 350381616 /nfs/dbraw/zinc/38/16/16/350381616.db2.gz RJBOYSFFIXPKAE-SECBINFHSA-N 1 2 268.317 0.236 50 0 CCAALO COc1cc(OC)nc(NC[C@@H]2C[N@@H+](C)CCO2)n1 ZINC000135006052 350381622 /nfs/dbraw/zinc/38/16/22/350381622.db2.gz RJBOYSFFIXPKAE-SECBINFHSA-N 1 2 268.317 0.236 50 0 CCAALO COC(=O)CCCNC(=O)C[N@@H+]1C[C@H](C)OC[C@@H]1C ZINC000105955025 186094715 /nfs/dbraw/zinc/09/47/15/186094715.db2.gz SCKNHGJSKSWONG-QWRGUYRKSA-N 1 2 272.345 0.165 50 0 CCAALO COC(=O)CCCNC(=O)C[N@H+]1C[C@H](C)OC[C@@H]1C ZINC000105955025 186094716 /nfs/dbraw/zinc/09/47/16/186094716.db2.gz SCKNHGJSKSWONG-QWRGUYRKSA-N 1 2 272.345 0.165 50 0 CCAALO CNC(=O)C[N@H+]1C[C@@H]2[C@H](C1)OCCN2Cc1ccccc1 ZINC000110682536 186312324 /nfs/dbraw/zinc/31/23/24/186312324.db2.gz LREYCEYDTLJFFG-CABCVRRESA-N 1 2 289.379 0.318 50 0 CCAALO CNC(=O)C[N@@H+]1C[C@@H]2[C@H](C1)OCCN2Cc1ccccc1 ZINC000110682536 186312325 /nfs/dbraw/zinc/31/23/25/186312325.db2.gz LREYCEYDTLJFFG-CABCVRRESA-N 1 2 289.379 0.318 50 0 CCAALO CNC(=O)CN1C[C@@H]2[C@H](C1)OCC[N@@H+]2Cc1ccccc1 ZINC000110682536 186312326 /nfs/dbraw/zinc/31/23/26/186312326.db2.gz LREYCEYDTLJFFG-CABCVRRESA-N 1 2 289.379 0.318 50 0 CCAALO CNC(=O)CN1C[C@@H]2[C@H](C1)OCC[N@H+]2Cc1ccccc1 ZINC000110682536 186312327 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C[C@@H](C(=O)Nc1ncccn1)N(C)Cc1[nH+]ccn1C ZINC000089598242 349396005 /nfs/dbraw/zinc/39/60/05/349396005.db2.gz OXYYNEBMLXEYKU-JTQLQIEISA-N 1 2 274.328 0.669 50 0 CCAALO C[C@H](Cn1cc[nH+]c1)NC(=O)N[C@@H](C)CN1CCOCC1 ZINC000089904418 349412128 /nfs/dbraw/zinc/41/21/28/349412128.db2.gz LGBWVQMYHBBHEC-QWHCGFSZSA-N 1 2 295.387 0.292 50 0 CCAALO COCC[C@]1(CO)CCC[N@H+](Cc2nc(COC)no2)C1 ZINC000092028116 180309365 /nfs/dbraw/zinc/30/93/65/180309365.db2.gz GFRYRLWQXJQJBU-CQSZACIVSA-N 1 2 299.371 0.827 50 0 CCAALO COCC[C@]1(CO)CCC[N@@H+](Cc2nc(COC)no2)C1 ZINC000092028116 180309367 /nfs/dbraw/zinc/30/93/67/180309367.db2.gz GFRYRLWQXJQJBU-CQSZACIVSA-N 1 2 299.371 0.827 50 0 CCAALO COC(=O)[C@@H]1C[C@H](O)C[N@@H+]1Cc1cccc(F)c1 ZINC000135887331 350409790 /nfs/dbraw/zinc/40/97/90/350409790.db2.gz LWZBRKLPAQJGKM-RYUDHWBXSA-N 1 2 253.273 0.934 50 0 CCAALO COC(=O)[C@@H]1C[C@H](O)C[N@H+]1Cc1cccc(F)c1 ZINC000135887331 350409795 /nfs/dbraw/zinc/40/97/95/350409795.db2.gz LWZBRKLPAQJGKM-RYUDHWBXSA-N 1 2 253.273 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ZINC000034285408 348149871 /nfs/dbraw/zinc/14/98/71/348149871.db2.gz ABUWJLFYAOBREB-SNVBAGLBSA-N 1 2 271.276 0.540 50 0 CCAALO C[NH+]1CCN(S(=O)(=O)c2ccc(N)cc2)CC1 ZINC000034867475 348152177 /nfs/dbraw/zinc/15/21/77/348152177.db2.gz YEKKOBZSGMPECJ-UHFFFAOYSA-N 1 2 255.343 0.205 50 0 CCAALO O=C(c1cc(F)cc(F)c1)N1CC[NH+](CCO)CC1 ZINC000035107264 348156397 /nfs/dbraw/zinc/15/63/97/348156397.db2.gz NAALOOWCWAFQRI-UHFFFAOYSA-N 1 2 270.279 0.715 50 0 CCAALO NC(=O)C1CCN(c2nc(N)c3ccccc3[nH+]2)CC1 ZINC000041146399 348248884 /nfs/dbraw/zinc/24/88/84/348248884.db2.gz NOLJXWSWQMFAHO-UHFFFAOYSA-N 1 2 271.324 0.914 50 0 CCAALO C[C@H](Cn1cc[nH+]c1)NC(=O)CN1CCSC1=O ZINC000042513052 348283143 /nfs/dbraw/zinc/28/31/43/348283143.db2.gz UPCAJTXXXIHYHI-SECBINFHSA-N 1 2 268.342 0.557 50 0 CCAALO C[C@@H](O)CNC(=O)NCc1ccc[nH+]c1N(C)C ZINC000047673410 348385081 /nfs/dbraw/zinc/38/50/81/348385081.db2.gz LPDKHVFYGATPGF-SECBINFHSA-N 1 2 252.318 0.328 50 0 CCAALO CC[C@@H](C)NC(=O)C[NH+]1CCN(c2ncccn2)CC1 ZINC000056117911 348587275 /nfs/dbraw/zinc/58/72/75/348587275.db2.gz QMOPVIDROGBBCY-GFCCVEGCSA-N 1 2 277.372 0.513 50 0 CCAALO CC[NH+]1CCN(c2nc3[nH]cnc(=O)c3s2)CC1 ZINC000057352256 348608313 /nfs/dbraw/zinc/60/83/13/348608313.db2.gz NCCLQSFOKNAVQK-UHFFFAOYSA-N 1 2 265.342 0.522 50 0 CCAALO COc1ccc(Cl)cc1CN1CC[NH+](CC(N)=O)CC1 ZINC000054978072 348566732 /nfs/dbraw/zinc/56/67/32/348566732.db2.gz IHKSJZKVBJTUBU-UHFFFAOYSA-N 1 2 297.786 0.952 50 0 CCAALO O=C(c1ccccn1)N1CC[NH+](CCn2cccn2)CC1 ZINC000062153738 348666186 /nfs/dbraw/zinc/66/61/86/348666186.db2.gz YNMNVWGLEKLSCI-UHFFFAOYSA-N 1 2 285.351 0.736 50 0 CCAALO CC(C)[NH+]1CCN(S(=O)(=O)c2ccc(N)cc2)CC1 ZINC000057579516 348612116 /nfs/dbraw/zinc/61/21/16/348612116.db2.gz FZKDJFYWLGROMG-UHFFFAOYSA-N 1 2 283.397 0.984 50 0 CCAALO C[C@H](C(=O)Nc1ncccn1)[NH+]1CCC(O)CC1 ZINC000058378054 348625847 /nfs/dbraw/zinc/62/58/47/348625847.db2.gz AUQFUCTXMAINLU-SECBINFHSA-N 1 2 250.302 0.260 50 0 CCAALO CC(C)Oc1cc(NCc2nnc3n2CCC3)nc(N)[nH+]1 ZINC000065394939 348712847 /nfs/dbraw/zinc/71/28/47/348712847.db2.gz OMJMMXNXHGKPFH-UHFFFAOYSA-N 1 2 289.343 0.996 50 0 CCAALO CC(C)Oc1cc(NCc2nnc3n2CCC3)[nH+]c(N)n1 ZINC000065394939 348712850 /nfs/dbraw/zinc/71/28/50/348712850.db2.gz OMJMMXNXHGKPFH-UHFFFAOYSA-N 1 2 289.343 0.996 50 0 CCAALO COC[C@@H]([NH2+]CC(=O)Nc1cnccn1)c1ccnn1C ZINC000065408259 348714544 /nfs/dbraw/zinc/71/45/44/348714544.db2.gz OAZACMBAXQQXNL-SNVBAGLBSA-N 1 2 290.327 0.126 50 0 CCAALO C[C@H](Cn1cc[nH+]c1)NS(=O)(=O)N1CCC(C)CC1 ZINC000065418980 348715521 /nfs/dbraw/zinc/71/55/21/348715521.db2.gz DTRHIHNIJGHDDY-GFCCVEGCSA-N 1 2 286.401 0.838 50 0 CCAALO CN(C)c1cc(NC2CCS(=O)(=O)CC2)[nH+]cn1 ZINC000065380404 348711875 /nfs/dbraw/zinc/71/18/75/348711875.db2.gz CYUWOXBLLAGLKJ-UHFFFAOYSA-N 1 2 270.358 0.532 50 0 CCAALO CN(C)c1cc(NC2CCS(=O)(=O)CC2)nc[nH+]1 ZINC000065380404 348711878 /nfs/dbraw/zinc/71/18/78/348711878.db2.gz CYUWOXBLLAGLKJ-UHFFFAOYSA-N 1 2 270.358 0.532 50 0 CCAALO CC(C)(CNC(=O)c1ccncc1)[NH+]1CCOCC1 ZINC000068920510 348827313 /nfs/dbraw/zinc/82/73/13/348827313.db2.gz RISFGEDKNQOZLP-UHFFFAOYSA-N 1 2 263.341 0.922 50 0 CCAALO NC(=O)C[N@@H+]1CCCN(C(=O)/C=C/c2cccs2)CC1 ZINC000069702127 348858930 /nfs/dbraw/zinc/85/89/30/348858930.db2.gz IXVSGQXQFOYIPI-SNAWJCMRSA-N 1 2 293.392 0.781 50 0 CCAALO NC(=O)C[N@H+]1CCCN(C(=O)/C=C/c2cccs2)CC1 ZINC000069702127 348858934 /nfs/dbraw/zinc/85/89/34/348858934.db2.gz IXVSGQXQFOYIPI-SNAWJCMRSA-N 1 2 293.392 0.781 50 0 CCAALO CCOC[C@H](O)C[NH+]1CCN(C(=O)c2cscn2)CC1 ZINC000069817598 348862334 /nfs/dbraw/zinc/86/23/34/348862334.db2.gz NAPIXJWPEBTIFB-LLVKDONJSA-N 1 2 299.396 0.298 50 0 CCAALO c1cc(C[NH2+][C@H]2CCCN(c3cccnn3)C2)[nH]n1 ZINC000070015532 348869992 /nfs/dbraw/zinc/86/99/92/348869992.db2.gz VJCMQWFRBMWPJP-LBPRGKRZSA-N 1 2 258.329 0.958 50 0 CCAALO CCn1cc2[nH]c(N3CCC(O)CC3)[nH+]cc-2c1=O ZINC000072265486 348917754 /nfs/dbraw/zinc/91/77/54/348917754.db2.gz LAAUQGORRILVHE-UHFFFAOYSA-N 1 2 262.313 0.413 50 0 CCAALO COCCO[C@H](C)C(=O)N[C@@H]1CCc2[nH+]c(C)cn2C1 ZINC000072284667 348919886 /nfs/dbraw/zinc/91/98/86/348919886.db2.gz BKZUVJUDEDLWJC-VXGBXAGGSA-N 1 2 281.356 0.674 50 0 CCAALO c1nc2nc(C3CC3)cc(NCC[NH+]3CCOCC3)n2n1 ZINC000075106789 349021724 /nfs/dbraw/zinc/02/17/24/349021724.db2.gz PHMLWDFFVQKEPX-UHFFFAOYSA-N 1 2 288.355 0.746 50 0 CCAALO Cc1noc(C[N@@H+]2CCC[C@H](c3cc(C(N)=O)[nH]n3)C2)n1 ZINC000076060206 349067540 /nfs/dbraw/zinc/06/75/40/349067540.db2.gz IYRGYYGCEGLHGA-VIFPVBQESA-N 1 2 290.327 0.580 50 0 CCAALO Cc1noc(C[N@H+]2CCC[C@H](c3cc(C(N)=O)[nH]n3)C2)n1 ZINC000076060206 349067542 /nfs/dbraw/zinc/06/75/42/349067542.db2.gz IYRGYYGCEGLHGA-VIFPVBQESA-N 1 2 290.327 0.580 50 0 CCAALO CCCc1cc(C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(N)=O)no1 ZINC000082097132 349291395 /nfs/dbraw/zinc/29/13/95/349291395.db2.gz GGRHHGSRSUJGGK-JTQLQIEISA-N 1 2 291.311 0.177 50 0 CCAALO CCCc1cc(C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(N)=O)no1 ZINC000082097132 349291400 /nfs/dbraw/zinc/29/14/00/349291400.db2.gz GGRHHGSRSUJGGK-JTQLQIEISA-N 1 2 291.311 0.177 50 0 CCAALO CCC[C@@H]1CN(Cc2[nH]cc[nH+]2)C[C@H]1NS(C)(=O)=O ZINC000082160371 349291964 /nfs/dbraw/zinc/29/19/64/349291964.db2.gz UOIIWXMRMQCFQE-GHMZBOCLSA-N 1 2 286.401 0.559 50 0 CCAALO O=C(NCCNc1cccc[nH+]1)N1CCC(O)CC1 ZINC000089883902 349410529 /nfs/dbraw/zinc/41/05/29/349410529.db2.gz JPYZFMOKDJRDFZ-UHFFFAOYSA-N 1 2 264.329 0.660 50 0 CCAALO c1nc(N2CCOCC2)cc(N2CC[C@@]3(CCOC3)C2)[nH+]1 ZINC000170614721 350848245 /nfs/dbraw/zinc/84/82/45/350848245.db2.gz JMRVWFUHFHEKQZ-OAHLLOKOSA-N 1 2 290.367 0.930 50 0 CCAALO c1nc(N2CC[C@@]3(CCOC3)C2)cc(N2CCOCC2)[nH+]1 ZINC000170614721 350848249 /nfs/dbraw/zinc/84/82/49/350848249.db2.gz JMRVWFUHFHEKQZ-OAHLLOKOSA-N 1 2 290.367 0.930 50 0 CCAALO CC[C@@H](C(=O)[O-])[N@@H+]1CCC[C@H](C[NH+]2CCOCC2)C1 ZINC000191431212 351757594 /nfs/dbraw/zinc/75/75/94/351757594.db2.gz GBPIJHBJWYMBBY-OLZOCXBDSA-N 1 2 270.373 0.894 50 0 CCAALO CC[C@@H](C(=O)[O-])[N@H+]1CCC[C@H](C[NH+]2CCOCC2)C1 ZINC000191431212 351757595 /nfs/dbraw/zinc/75/75/95/351757595.db2.gz GBPIJHBJWYMBBY-OLZOCXBDSA-N 1 2 270.373 0.894 50 0 CCAALO CN(C)c1ccc(C[NH+]2CC(N3CCOCC3)C2)cn1 ZINC000215662399 351936729 /nfs/dbraw/zinc/93/67/29/351936729.db2.gz PPHFLNBSJBNSFP-UHFFFAOYSA-N 1 2 276.384 0.664 50 0 CCAALO CS(=O)(=O)C[C@H]1CCCN(Cc2[nH]cc[nH+]2)C1 ZINC000216412840 351941835 /nfs/dbraw/zinc/94/18/35/351941835.db2.gz MTUILBNDOPYEMW-JTQLQIEISA-N 1 2 257.359 0.666 50 0 CCAALO Cc1nnc(CNC(=O)[C@@H]2CCc3[nH+]c(C)[nH]c3C2)o1 ZINC000225519316 352007888 /nfs/dbraw/zinc/00/78/88/352007888.db2.gz LEIKGMJTKCKFJU-SECBINFHSA-N 1 2 275.312 0.831 50 0 CCAALO Cc1nnc(CNC(=O)[C@@H]2CCc3[nH]c(C)[nH+]c3C2)o1 ZINC000225519316 352007891 /nfs/dbraw/zinc/00/78/91/352007891.db2.gz LEIKGMJTKCKFJU-SECBINFHSA-N 1 2 275.312 0.831 50 0 CCAALO NC(=O)[C@@H]1CCN(c2cc(N3CCCC3)[nH+]cn2)C1 ZINC000225478185 352006527 /nfs/dbraw/zinc/00/65/27/352006527.db2.gz CDTGBJOBJSMOMI-SNVBAGLBSA-N 1 2 261.329 0.388 50 0 CCAALO NC(=O)[C@@H]1CCN(c2cc(N3CCCC3)nc[nH+]2)C1 ZINC000225478185 352006529 /nfs/dbraw/zinc/00/65/29/352006529.db2.gz CDTGBJOBJSMOMI-SNVBAGLBSA-N 1 2 261.329 0.388 50 0 CCAALO Nc1[nH+]cnc(NC[C@@H]2CCCS2(=O)=O)c1Cl ZINC000225481848 352006577 /nfs/dbraw/zinc/00/65/77/352006577.db2.gz QQEMILBTESNPRR-LURJTMIESA-N 1 2 276.749 0.701 50 0 CCAALO C[C@@H](c1ccncn1)[N@H+](C)CC(=O)Nc1ccn(C)n1 ZINC000244594050 352309298 /nfs/dbraw/zinc/30/92/98/352309298.db2.gz DFOSMKRQAOUKOC-JTQLQIEISA-N 1 2 274.328 0.842 50 0 CCAALO C[C@@H](c1ccncn1)[N@@H+](C)CC(=O)Nc1ccn(C)n1 ZINC000244594050 352309300 /nfs/dbraw/zinc/30/93/00/352309300.db2.gz DFOSMKRQAOUKOC-JTQLQIEISA-N 1 2 274.328 0.842 50 0 CCAALO CCc1nnc(C[N@@H+]2CCCN(c3ncccn3)CC2)[nH]1 ZINC000244716273 352311403 /nfs/dbraw/zinc/31/14/03/352311403.db2.gz LMBYQVBWURQYFB-UHFFFAOYSA-N 1 2 287.371 0.869 50 0 CCAALO CCc1nnc(C[N@H+]2CCCN(c3ncccn3)CC2)[nH]1 ZINC000244716273 352311406 /nfs/dbraw/zinc/31/14/06/352311406.db2.gz LMBYQVBWURQYFB-UHFFFAOYSA-N 1 2 287.371 0.869 50 0 CCAALO Cc1cc(C[N@H+](C)C[C@H](O)COC[C@H]2CCCO2)no1 ZINC000247921390 352426769 /nfs/dbraw/zinc/42/67/69/352426769.db2.gz NVVWOHLFDIIPGC-UONOGXRCSA-N 1 2 284.356 0.971 50 0 CCAALO Cc1cc(C[N@@H+](C)C[C@H](O)COC[C@H]2CCCO2)no1 ZINC000247921390 352426772 /nfs/dbraw/zinc/42/67/72/352426772.db2.gz NVVWOHLFDIIPGC-UONOGXRCSA-N 1 2 284.356 0.971 50 0 CCAALO CC(C)N(CCOCCO)c1[nH+]cnc2c1cnn2C ZINC000252488532 352516518 /nfs/dbraw/zinc/51/65/18/352516518.db2.gz IUGBYBXVOBUBNK-UHFFFAOYSA-N 1 2 279.344 0.587 50 0 CCAALO Cc1ncncc1C(=O)N1CC[C@@H]([NH+]2CCOCC2)[C@H]1C ZINC000290807512 353750982 /nfs/dbraw/zinc/75/09/82/353750982.db2.gz FCCJDYIZVPXDAB-TZMCWYRMSA-N 1 2 290.367 0.720 50 0 CCAALO C[C@@H](C(=O)NC(C)(C)C)[NH+]1CCN(c2nc[nH]n2)CC1 ZINC000299782523 354051819 /nfs/dbraw/zinc/05/18/19/354051819.db2.gz JHQOHCFRMKIXQB-JTQLQIEISA-N 1 2 280.376 0.230 50 0 CCAALO COCCOCC(=O)N[C@H](c1[nH+]ccn1C)C(C)C ZINC000299795391 354053701 /nfs/dbraw/zinc/05/37/01/354053701.db2.gz MRAFOZOCVHVVAS-LBPRGKRZSA-N 1 2 269.345 0.896 50 0 CCAALO COCCN1C[C@H](C[N@H+](C)Cc2cn[nH]c2C)CC1=O ZINC000299798569 354054515 /nfs/dbraw/zinc/05/45/15/354054515.db2.gz RDZNPJOVNNYWFM-LBPRGKRZSA-N 1 2 280.372 0.645 50 0 CCAALO COCCN1C[C@H](C[N@@H+](C)Cc2cn[nH]c2C)CC1=O ZINC000299798569 354054519 /nfs/dbraw/zinc/05/45/19/354054519.db2.gz RDZNPJOVNNYWFM-LBPRGKRZSA-N 1 2 280.372 0.645 50 0 CCAALO Cn1cc(CN2CCO[C@H](C[N@H+](C)CC(N)=O)C2)cn1 ZINC000330405960 354346824 /nfs/dbraw/zinc/34/68/24/354346824.db2.gz NOLBSZSKEVZKFW-GFCCVEGCSA-N 1 2 281.360 0.088 50 0 CCAALO Cn1cc(CN2CCO[C@H](C[N@@H+](C)CC(N)=O)C2)cn1 ZINC000330405960 354346825 /nfs/dbraw/zinc/34/68/25/354346825.db2.gz NOLBSZSKEVZKFW-GFCCVEGCSA-N 1 2 281.360 0.088 50 0 CCAALO COc1c(C[N@@H+]2C[C@@H]3CCS(=O)(=O)[C@@H]3C2)c(C)nn1C ZINC000377696120 357605659 /nfs/dbraw/zinc/60/56/59/357605659.db2.gz JGNZGLMTEBFIHC-CMPLNLGQSA-N 1 2 299.396 0.356 50 0 CCAALO COc1c(C[N@H+]2C[C@@H]3CCS(=O)(=O)[C@@H]3C2)c(C)nn1C ZINC000377696120 357605662 /nfs/dbraw/zinc/60/56/62/357605662.db2.gz JGNZGLMTEBFIHC-CMPLNLGQSA-N 1 2 299.396 0.356 50 0 CCAALO CCc1ncc(C(=O)NCc2c[nH+]cn2CCOC)cn1 ZINC000584896356 359236997 /nfs/dbraw/zinc/23/69/97/359236997.db2.gz SHGUERKBGCDCAT-UHFFFAOYSA-N 1 2 289.339 0.812 50 0 CCAALO Cc1cc(=O)[nH]c(CCNC(=O)c2ccc3[nH+]ccn3c2)n1 ZINC000219713787 189721103 /nfs/dbraw/zinc/72/11/03/189721103.db2.gz AFGJLIHYSSSBIS-UHFFFAOYSA-N 1 2 297.318 0.699 50 0 CCAALO C[NH2+][C@H]1CCCN(Cc2cc(=O)n3[nH]ccc3n2)C1 ZINC000330362972 335028169 /nfs/dbraw/zinc/02/81/69/335028169.db2.gz HKJWKFHIJTVABU-JTQLQIEISA-N 1 2 261.329 0.206 50 0 CCAALO CC1=C(C(N)=O)[C@@H](c2cccnc2)N2N=CNC2=[NH+]1 ZINC000000071263 388752082 /nfs/dbraw/zinc/75/20/82/388752082.db2.gz DGTNECAYQHOIFZ-SNVBAGLBSA-N 1 2 256.269 0.100 50 0 CCAALO Cc1cc(N)nc(SCCN2C(=O)CCC2=O)[nH+]1 ZINC000023106354 388800886 /nfs/dbraw/zinc/80/08/86/388800886.db2.gz NKUKTLZFIVJONG-UHFFFAOYSA-N 1 2 266.326 0.608 50 0 CCAALO CCOC(=O)N1CCC([NH2+]N2CCOCC2)CC1 ZINC000023282720 388802518 /nfs/dbraw/zinc/80/25/18/388802518.db2.gz BWSCKMQNFWPWCK-UHFFFAOYSA-N 1 2 257.334 0.444 50 0 CCAALO O=C1C[N@H+](C[C@@H](O)COc2ccc(Cl)cc2)CCN1 ZINC000024541071 388808856 /nfs/dbraw/zinc/80/88/56/388808856.db2.gz FZDMNEDZNSSGSH-LLVKDONJSA-N 1 2 284.743 0.512 50 0 CCAALO O=C1C[N@@H+](C[C@@H](O)COc2ccc(Cl)cc2)CCN1 ZINC000024541071 388808860 /nfs/dbraw/zinc/80/88/60/388808860.db2.gz FZDMNEDZNSSGSH-LLVKDONJSA-N 1 2 284.743 0.512 50 0 CCAALO C[N@H+](CC(=O)NC(N)=O)Cc1ccc(F)cc1F ZINC000024949374 388810914 /nfs/dbraw/zinc/81/09/14/388810914.db2.gz LBSZSHRFMDAJTB-UHFFFAOYSA-N 1 2 257.240 0.592 50 0 CCAALO C[N@@H+](CC(=O)NC(N)=O)Cc1ccc(F)cc1F ZINC000024949374 388810918 /nfs/dbraw/zinc/81/09/18/388810918.db2.gz LBSZSHRFMDAJTB-UHFFFAOYSA-N 1 2 257.240 0.592 50 0 CCAALO O=S(=O)(NCCC[NH+]1CCOCC1)c1cccs1 ZINC000025748458 388817394 /nfs/dbraw/zinc/81/73/94/388817394.db2.gz GOHANBNDFHRZBH-UHFFFAOYSA-N 1 2 290.410 0.749 50 0 CCAALO O=C(N[C@@H]1c2ccccc2C[C@@H]1O)c1cn2c(n1)C[NH2+]CC2 ZINC000072144944 388959646 /nfs/dbraw/zinc/95/96/46/388959646.db2.gz FXWXPXDZMRNLEP-DZGCQCFKSA-N 1 2 298.346 0.374 50 0 CCAALO C[C@H]1C(=O)NCCCN1C(=O)c1ccc2[nH+]ccn2c1 ZINC000188902540 388944759 /nfs/dbraw/zinc/94/47/59/388944759.db2.gz NLCCAOARGVCLOM-JTQLQIEISA-N 1 2 272.308 0.685 50 0 CCAALO Cc1nc(C[N@@H+]2CCC[C@H](c3cc(C(N)=O)[nH]n3)C2)no1 ZINC000078900251 388990876 /nfs/dbraw/zinc/99/08/76/388990876.db2.gz UISOVYXHOVLGBE-VIFPVBQESA-N 1 2 290.327 0.580 50 0 CCAALO Cc1nc(C[N@H+]2CCC[C@H](c3cc(C(N)=O)[nH]n3)C2)no1 ZINC000078900251 388990878 /nfs/dbraw/zinc/99/08/78/388990878.db2.gz UISOVYXHOVLGBE-VIFPVBQESA-N 1 2 290.327 0.580 50 0 CCAALO Cc1cc(C)c(C(=O)NC[C@H](O)C[NH+]2CCOCC2)[nH]1 ZINC000095442306 389042894 /nfs/dbraw/zinc/04/28/94/389042894.db2.gz FMAJVLHPNJRQKK-LBPRGKRZSA-N 1 2 281.356 0.054 50 0 CCAALO Nc1ccnc(C[N@@H+]2CCC[C@H]2CN2CCOCC2)n1 ZINC000135104010 389252968 /nfs/dbraw/zinc/25/29/68/389252968.db2.gz VJRKGXIIGUBWRQ-LBPRGKRZSA-N 1 2 277.372 0.355 50 0 CCAALO Nc1ccnc(C[N@H+]2CCC[C@H]2CN2CCOCC2)n1 ZINC000135104010 389252973 /nfs/dbraw/zinc/25/29/73/389252973.db2.gz VJRKGXIIGUBWRQ-LBPRGKRZSA-N 1 2 277.372 0.355 50 0 CCAALO Nc1ccnc(CN2CCC[C@H]2C[NH+]2CCOCC2)n1 ZINC000135104010 389252978 /nfs/dbraw/zinc/25/29/78/389252978.db2.gz VJRKGXIIGUBWRQ-LBPRGKRZSA-N 1 2 277.372 0.355 50 0 CCAALO Cc1nsc(N2CC(C[NH+]3CCOCC3)C2)n1 ZINC000408518581 389373059 /nfs/dbraw/zinc/37/30/59/389373059.db2.gz OSVNVPGYCKLREJ-UHFFFAOYSA-N 1 2 254.359 0.615 50 0 CCAALO Cn1cc[nH+]c1CNC(=O)N1CCC2(CNC(=O)O2)CC1 ZINC000426361896 389663664 /nfs/dbraw/zinc/66/36/64/389663664.db2.gz GBTGSASJXCPYSA-UHFFFAOYSA-N 1 2 293.327 0.204 50 0 CCAALO CC(=O)N1CCN(c2cc([C@H]3CCOC3)[nH+]c(C)n2)CC1 ZINC000426428237 389666852 /nfs/dbraw/zinc/66/68/52/389666852.db2.gz FTIYTABUXJVCBQ-ZDUSSCGKSA-N 1 2 290.367 0.957 50 0 CCAALO CC(=O)NC(C)(C)C(=O)NCc1ccc[nH+]c1N ZINC000426667522 389675872 /nfs/dbraw/zinc/67/58/72/389675872.db2.gz PZKAMGWFKWPHLQ-UHFFFAOYSA-N 1 2 250.302 0.195 50 0 CCAALO c1cn(C[C@@H]2C[N@H+](CCO[C@H]3CCCCO3)CCO2)nn1 ZINC000585115970 390356981 /nfs/dbraw/zinc/35/69/81/390356981.db2.gz BVJHDNWSDSNERO-KBPBESRZSA-N 1 2 296.371 0.522 50 0 CCAALO c1cn(C[C@@H]2C[N@@H+](CCO[C@H]3CCCCO3)CCO2)nn1 ZINC000585115970 390356985 /nfs/dbraw/zinc/35/69/85/390356985.db2.gz BVJHDNWSDSNERO-KBPBESRZSA-N 1 2 296.371 0.522 50 0 CCAALO Cc1cc(N2CCN([C@H](C)C(N)=O)CC2)nc(C(C)C)[nH+]1 ZINC000084111518 135031983 /nfs/dbraw/zinc/03/19/83/135031983.db2.gz HITOSMSDNLNAER-GFCCVEGCSA-N 1 2 291.399 0.904 50 0 CCAALO C[C@H](C(N)=O)[NH+]1CCN(c2ncc(Cl)cn2)CC1 ZINC000085704663 135037769 /nfs/dbraw/zinc/03/77/69/135037769.db2.gz YGEBLCFLIZPMFF-MRVPVSSYSA-N 1 2 269.736 0.126 50 0 CCAALO CCO[C@H]1C[N@H+](CC(=O)NCc2cccs2)C[C@@H]1O ZINC000222624612 397436397 /nfs/dbraw/zinc/43/63/97/397436397.db2.gz YBNWWFNTZYGPSN-RYUDHWBXSA-N 1 2 284.381 0.446 50 0 CCAALO CCO[C@H]1C[N@@H+](CC(=O)NCc2cccs2)C[C@@H]1O ZINC000222624612 397436402 /nfs/dbraw/zinc/43/64/02/397436402.db2.gz YBNWWFNTZYGPSN-RYUDHWBXSA-N 1 2 284.381 0.446 50 0 CCAALO COC(=O)[C@@H](C[NH+]1CCOCC1)[C@H](O)c1ccncc1 ZINC000012540324 170495826 /nfs/dbraw/zinc/49/58/26/170495826.db2.gz WWVVZNAHAXGPQW-QWHCGFSZSA-N 1 2 280.324 0.236 50 0 CCAALO O=C1Nc2ncccc2O[C@@H]1CC[NH+]1CCOCC1 ZINC000020218648 171081956 /nfs/dbraw/zinc/08/19/56/171081956.db2.gz HRQDSBSIUTULMU-LLVKDONJSA-N 1 2 263.297 0.503 50 0 CCAALO COc1cccc(C[NH+]2CCN(CC(N)=O)CC2)c1 ZINC000020274248 171131693 /nfs/dbraw/zinc/13/16/93/171131693.db2.gz MDKPMQIICLAUBG-UHFFFAOYSA-N 1 2 263.341 0.298 50 0 CCAALO CN1CC[NH+](C[C@H](O)COc2ccccc2F)CC1 ZINC000020295294 171135396 /nfs/dbraw/zinc/13/53/96/171135396.db2.gz KFWBSDDHURYSQJ-LBPRGKRZSA-N 1 2 268.332 0.813 50 0 CCAALO COC[C@@H]1C[C@H](OC)C[N@@H+]1CC(=O)Nc1cc(C)nn1C ZINC000284671141 196109079 /nfs/dbraw/zinc/10/90/79/196109079.db2.gz OOVLGNJWDGDZOK-RYUDHWBXSA-N 1 2 296.371 0.403 50 0 CCAALO COC[C@@H]1C[C@H](OC)C[N@H+]1CC(=O)Nc1cc(C)nn1C ZINC000284671141 196109081 /nfs/dbraw/zinc/10/90/81/196109081.db2.gz OOVLGNJWDGDZOK-RYUDHWBXSA-N 1 2 296.371 0.403 50 0 CCAALO COCC(=O)N1CC[NH+](Cc2ncccc2C)CC1 ZINC000020668373 171269394 /nfs/dbraw/zinc/26/93/94/171269394.db2.gz RCECADRKDPYNHK-UHFFFAOYSA-N 1 2 263.341 0.681 50 0 CCAALO Cc1ccn(CCC(=O)NCC[NH+]2CCOCC2)n1 ZINC000020989570 171283399 /nfs/dbraw/zinc/28/33/99/171283399.db2.gz CZXCFEGDDZLNIE-UHFFFAOYSA-N 1 2 266.345 0.030 50 0 CCAALO CNC(=O)NC(=O)[C@@H](C)[NH+]1CCN(c2nccs2)CC1 ZINC000021334963 171302604 /nfs/dbraw/zinc/30/26/04/171302604.db2.gz LFJHITWBQCGXRM-SECBINFHSA-N 1 2 297.384 0.109 50 0 CCAALO Cc1cc(N)nc(SCC(=O)N2CCO[C@H](C)C2)[nH+]1 ZINC000022132840 171354460 /nfs/dbraw/zinc/35/44/60/171354460.db2.gz USOKZMFMPNKODQ-SECBINFHSA-N 1 2 282.369 0.707 50 0 CCAALO Cc1cc(NC(=O)NC[C@H](C)[NH+]2CCOCC2)no1 ZINC000027349091 171515014 /nfs/dbraw/zinc/51/50/14/171515014.db2.gz NADZZNCCKPWFGO-VIFPVBQESA-N 1 2 268.317 0.825 50 0 CCAALO Cc1cc(CN2CC[NH+](CC(=O)N(C)C)CC2)on1 ZINC000040468645 174277093 /nfs/dbraw/zinc/27/70/93/174277093.db2.gz KVIISKHSUIZJKZ-UHFFFAOYSA-N 1 2 266.345 0.189 50 0 CCAALO C[C@@H](Cn1c(=O)[nH]c2ccccc2c1=O)[NH+]1CCOCC1 ZINC000040509304 174303395 /nfs/dbraw/zinc/30/33/95/174303395.db2.gz GGUGOAQSWVGIIZ-NSHDSACASA-N 1 2 289.335 0.411 50 0 CCAALO CCOCC(=O)N1CC[NH+](C[C@@H](O)c2ccccc2)CC1 ZINC000069968767 175864987 /nfs/dbraw/zinc/86/49/87/175864987.db2.gz FHEXYZADGDYQBI-OAHLLOKOSA-N 1 2 292.379 0.901 50 0 CCAALO CCOC(=O)c1nnc2ncnn2c1/C=C/[NH+](C)C ZINC000071285161 176109510 /nfs/dbraw/zinc/10/95/10/176109510.db2.gz IFNIIBZBPBJADT-AATRIKPKSA-N 1 2 262.273 0.228 50 0 CCAALO C[NH+](C)Cc1nnc(C(=O)N2CCC[C@H](C(C)(C)O)C2)o1 ZINC000071416252 176160543 /nfs/dbraw/zinc/16/05/43/176160543.db2.gz PWDJCSBRYGXQBY-JTQLQIEISA-N 1 2 296.371 0.754 50 0 CCAALO CN(C)Cc1nnc(C(=O)N(C)Cc2[nH+]ccn2C)o1 ZINC000071756861 176260821 /nfs/dbraw/zinc/26/08/21/176260821.db2.gz PDVUDFMHVUIHAO-UHFFFAOYSA-N 1 2 278.316 0.137 50 0 CCAALO CC(C)N(C)S(=O)(=O)NCCCn1cc[nH+]c1 ZINC000071850367 176276476 /nfs/dbraw/zinc/27/64/76/176276476.db2.gz UYPIJGGYPWWGNH-UHFFFAOYSA-N 1 2 260.363 0.448 50 0 CCAALO Cc1ncc(C(=O)N2CC[NH+](C[C@@H](C)O)CC2)s1 ZINC000071871413 176283994 /nfs/dbraw/zinc/28/39/94/176283994.db2.gz CJNHXXAMOMFRAX-SECBINFHSA-N 1 2 269.370 0.590 50 0 CCAALO COC(=O)[C@@H]1C[C@@H](O)C[N@@H+]1CCc1ccncc1 ZINC000071897127 176292449 /nfs/dbraw/zinc/29/24/49/176292449.db2.gz GUXYWALVUBKWEA-NEPJUHHUSA-N 1 2 250.298 0.232 50 0 CCAALO COC(=O)[C@@H]1C[C@@H](O)C[N@H+]1CCc1ccncc1 ZINC000071897127 176292451 /nfs/dbraw/zinc/29/24/51/176292451.db2.gz GUXYWALVUBKWEA-NEPJUHHUSA-N 1 2 250.298 0.232 50 0 CCAALO C[C@H](C(=O)N1CCOCC1)[N@@H+]1CCC[C@H](c2ccn[nH]2)C1 ZINC000072270603 176354580 /nfs/dbraw/zinc/35/45/80/176354580.db2.gz XCFDXHXMGGWXBL-OLZOCXBDSA-N 1 2 292.383 0.836 50 0 CCAALO C[C@H](C(=O)N1CCOCC1)[N@H+]1CCC[C@H](c2ccn[nH]2)C1 ZINC000072270603 176354581 /nfs/dbraw/zinc/35/45/81/176354581.db2.gz XCFDXHXMGGWXBL-OLZOCXBDSA-N 1 2 292.383 0.836 50 0 CCAALO O=C(CN1CCCCCC1=O)N[C@H]1CCc2[nH+]ccn2C1 ZINC000072278581 176357197 /nfs/dbraw/zinc/35/71/97/176357197.db2.gz DQRRGZCYYSUPHW-LBPRGKRZSA-N 1 2 290.367 0.717 50 0 CCAALO Nc1cc(N)[nH+]c(SCCN2CCOCC2)n1 ZINC000019905448 260115270 /nfs/dbraw/zinc/11/52/70/260115270.db2.gz VRAUDKLOCCTHSW-UHFFFAOYSA-N 1 2 255.347 0.065 50 0 CCAALO CCN1CCN(c2[nH+]cnc3c2c(C)nn3C)[C@H](C)C1=O ZINC000072470229 279376882 /nfs/dbraw/zinc/37/68/82/279376882.db2.gz ILLBLGBFNUCVAC-SNVBAGLBSA-N 1 2 288.355 0.729 50 0 CCAALO COc1ccc([C@@H]2C(C(N)=O)=C(C)[NH+]=C3N=CNN32)cc1 ZINC000013125238 295217940 /nfs/dbraw/zinc/21/79/40/295217940.db2.gz IDMYLAIFFSXUIA-GFCCVEGCSA-N 1 2 285.307 0.714 50 0 CCAALO Cc1nn(C)cc1S(=O)(=O)N1CCOc2cc[nH+]cc21 ZINC000288170997 302795594 /nfs/dbraw/zinc/79/55/94/302795594.db2.gz OTCIYGUEZWFPLM-UHFFFAOYSA-N 1 2 294.336 0.711 50 0 CCAALO c1nncn1C[C@@H](c1cccnc1)[NH+]1CCOCC1 ZINC000065406824 304865188 /nfs/dbraw/zinc/86/51/88/304865188.db2.gz MHSXJFJTBCVNBK-ZDUSSCGKSA-N 1 2 259.313 0.747 50 0 CCAALO Cc1cccn2c(CNC(=O)CCCn3cnnn3)c[nH+]c12 ZINC000534582794 328312521 /nfs/dbraw/zinc/31/25/21/328312521.db2.gz IIVLEGKCAFPDJM-UHFFFAOYSA-N 1 2 299.338 0.726 50 0 CCAALO COCCc1noc(C[NH2+][C@H](C)Cn2cncn2)n1 ZINC000534631680 328331441 /nfs/dbraw/zinc/33/14/41/328331441.db2.gz CMZFEJAVEIMLPN-SECBINFHSA-N 1 2 266.305 0.028 50 0 CCAALO CC(C)[C@H](NC(=O)CCn1cnnn1)c1[nH+]ccn1C ZINC000534634140 328332824 /nfs/dbraw/zinc/33/28/24/328332824.db2.gz ZWOOIIUYGKWYJW-NSHDSACASA-N 1 2 277.332 0.310 50 0 CCAALO Cc1c[nH]c([C@H](C)NC(=O)CN2CCCCC2=O)[nH+]1 ZINC000534672403 328348082 /nfs/dbraw/zinc/34/80/82/328348082.db2.gz OYRQKWJGUYOADP-JTQLQIEISA-N 1 2 264.329 0.908 50 0 CCAALO CCOC(=O)[C@@H]1CCC[N@@H+]([C@H]2C[C@H](C)OC2=O)C1 ZINC000155854285 521120331 /nfs/dbraw/zinc/12/03/31/521120331.db2.gz HSLALPKLHWCFOZ-AXFHLTTASA-N 1 2 255.314 0.966 50 0 CCAALO CCOC(=O)[C@@H]1CCC[N@H+]([C@H]2C[C@H](C)OC2=O)C1 ZINC000155854285 521120335 /nfs/dbraw/zinc/12/03/35/521120335.db2.gz HSLALPKLHWCFOZ-AXFHLTTASA-N 1 2 255.314 0.966 50 0 CCAALO CC[C@@H](NC(=O)CN1CCCC1=O)c1[nH]cc(C)[nH+]1 ZINC000670438944 545235059 /nfs/dbraw/zinc/23/50/59/545235059.db2.gz YISHKVDFFVRBLM-SNVBAGLBSA-N 1 2 264.329 0.908 50 0 CCAALO CN(C)C(=O)[C@H]1C[N@H+](CC(=O)N2CCCCCC2)CCO1 ZINC000670455247 545236393 /nfs/dbraw/zinc/23/63/93/545236393.db2.gz NCENLUSZPQCBFH-CYBMUJFWSA-N 1 2 297.399 0.178 50 0 CCAALO CN(C)C(=O)[C@H]1C[N@@H+](CC(=O)N2CCCCCC2)CCO1 ZINC000670455247 545236394 /nfs/dbraw/zinc/23/63/94/545236394.db2.gz NCENLUSZPQCBFH-CYBMUJFWSA-N 1 2 297.399 0.178 50 0 CCAALO O=C(c1ccccc1)N1CC[NH+](CCn2cnnc2)CC1 ZINC000670461040 545236693 /nfs/dbraw/zinc/23/66/93/545236693.db2.gz PKNIXJTWSNGMLH-UHFFFAOYSA-N 1 2 285.351 0.736 50 0 CCAALO C=CC(=O)NC[C@@]1([NH+]2CCOCC2)CCSC1 ZINC000848979162 613426415 /nfs/dbraw/zinc/42/64/15/613426415.db2.gz NHQFDEHUILXRIW-LBPRGKRZSA-N 1 2 256.371 0.497 50 0 CCAALO CCCC[C@H](C(N)=O)[N@@H+]1CCc2c(ncn(CC)c2=O)C1 ZINC000585081609 839579366 /nfs/dbraw/zinc/57/93/66/839579366.db2.gz URUWFOOLMJEWKU-CYBMUJFWSA-N 1 2 292.383 0.665 50 0 CCAALO CCCC[C@H](C(N)=O)[N@H+]1CCc2c(ncn(CC)c2=O)C1 ZINC000585081609 839579377 /nfs/dbraw/zinc/57/93/77/839579377.db2.gz URUWFOOLMJEWKU-CYBMUJFWSA-N 1 2 292.383 0.665 50 0 CCAALO CON(C)C(=O)CC[N@@H+]1CCC(=O)N2CCC[C@H]21 ZINC000952878571 841583309 /nfs/dbraw/zinc/58/33/09/841583309.db2.gz ATKMJBXPWCATQO-JTQLQIEISA-N 1 2 255.318 0.051 50 0 CCAALO CON(C)C(=O)CC[N@H+]1CCC(=O)N2CCC[C@H]21 ZINC000952878571 841583322 /nfs/dbraw/zinc/58/33/22/841583322.db2.gz ATKMJBXPWCATQO-JTQLQIEISA-N 1 2 255.318 0.051 50 0 CCAALO Nc1nc(-c2ccccc2C[NH+]2CCOCC2)cc(=O)[nH]1 ZINC000065493317 848020542 /nfs/dbraw/zinc/02/05/42/848020542.db2.gz NHJINOONZKSIKX-UHFFFAOYSA-N 1 2 286.335 0.851 50 0 CCAALO Cc1n[nH]cc1CN(C)c1cc2nncn2c(N)[nH+]1 ZINC001529144020 898924753 /nfs/dbraw/zinc/92/47/53/898924753.db2.gz CPNIASYHTFNMFM-UHFFFAOYSA-N 1 2 258.289 0.374 50 0 CCAALO CN(C)C(=O)N1C[C@H]2CC[C@H](C[N@H+]2Cc2nccn2C)C1 ZINC000095352742 349601890 /nfs/dbraw/zinc/60/18/90/349601890.db2.gz KDAXSAZJDVNFHV-CHWSQXEVSA-N 1 2 291.399 0.998 50 0 CCAALO CN(C)C(=O)N1C[C@H]2CC[C@H](C[N@@H+]2Cc2nccn2C)C1 ZINC000095352742 349601891 /nfs/dbraw/zinc/60/18/91/349601891.db2.gz KDAXSAZJDVNFHV-CHWSQXEVSA-N 1 2 291.399 0.998 50 0 CCAALO C[NH+](C)[C@@H](C(=O)NCC(=O)NC1CC1)c1ccc(F)cc1 ZINC000095370417 349604065 /nfs/dbraw/zinc/60/40/65/349604065.db2.gz VFQHQZDUGZJOQD-CQSZACIVSA-N 1 2 293.342 0.823 50 0 CCAALO CCCS(=O)(=O)N1CC[NH+](C[C@@H](O)C2CC2)CC1 ZINC000095399854 349608243 /nfs/dbraw/zinc/60/82/43/349608243.db2.gz XXBFOKCCKRAPGQ-GFCCVEGCSA-N 1 2 276.402 0.115 50 0 CCAALO CSC[C@@H](C)C(=O)N(CCO)CC[NH+]1CCOCC1 ZINC000095430213 349609933 /nfs/dbraw/zinc/60/99/33/349609933.db2.gz LOSKTYDFGZVEFY-GFCCVEGCSA-N 1 2 290.429 0.139 50 0 CCAALO C[C@@H]1C[C@@H](CNC(=O)NCC[NH+]2CCOCC2)CCO1 ZINC000095457438 349612814 /nfs/dbraw/zinc/61/28/14/349612814.db2.gz VBCACLGMDRYIFC-OLZOCXBDSA-N 1 2 285.388 0.433 50 0 CCAALO C[C@@H](NC(=O)c1ccc(O)cc1F)[C@H]1C[N@H+](C)CCO1 ZINC000097100812 349628054 /nfs/dbraw/zinc/62/80/54/349628054.db2.gz UQSDRRCCNSAYCN-NOZJJQNGSA-N 1 2 282.315 0.980 50 0 CCAALO C[C@@H](NC(=O)c1ccc(O)cc1F)[C@H]1C[N@@H+](C)CCO1 ZINC000097100812 349628056 /nfs/dbraw/zinc/62/80/56/349628056.db2.gz UQSDRRCCNSAYCN-NOZJJQNGSA-N 1 2 282.315 0.980 50 0 CCAALO C[C@H](Nc1[nH+]cnc2c1cnn2CCO)[C@H]1CCCO1 ZINC000097199919 349632611 /nfs/dbraw/zinc/63/26/11/349632611.db2.gz XNVQEQOFDZYHSO-GXSJLCMTSA-N 1 2 277.328 0.798 50 0 CCAALO O=C(CCOC[C@@H]1CCCO1)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000097197537 349633295 /nfs/dbraw/zinc/63/32/95/349633295.db2.gz KHOVGYDHCHTHAL-OLZOCXBDSA-N 1 2 293.367 0.900 50 0 CCAALO C[N@@H+](Cc1nc2cc(F)ccc2[nH]1)C[C@H](O)CO ZINC000097468298 349641466 /nfs/dbraw/zinc/64/14/66/349641466.db2.gz SSFFAVWLOLEYNY-VIFPVBQESA-N 1 2 253.277 0.487 50 0 CCAALO C[N@H+](Cc1nc2cc(F)ccc2[nH]1)C[C@H](O)CO ZINC000097468298 349641468 /nfs/dbraw/zinc/64/14/68/349641468.db2.gz SSFFAVWLOLEYNY-VIFPVBQESA-N 1 2 253.277 0.487 50 0 CCAALO O=S(=O)(C[C@H]1CCOC1)N1CCC[C@@H]1Cn1cc[nH+]c1 ZINC000107057114 349735854 /nfs/dbraw/zinc/73/58/54/349735854.db2.gz IRSMCIFKUXICDF-QWHCGFSZSA-N 1 2 299.396 0.714 50 0 CCAALO O=C(NCCCn1cc[nH+]c1)N1CCC[C@H]1CO ZINC000118562789 349903620 /nfs/dbraw/zinc/90/36/20/349903620.db2.gz CHDFJUXANBGBPA-NSHDSACASA-N 1 2 252.318 0.440 50 0 CCAALO Cn1nccc1C[NH2+][C@@H](C(N)=O)c1ccc(F)cc1 ZINC000097146828 185549000 /nfs/dbraw/zinc/54/90/00/185549000.db2.gz MUBFLZRWZAWXKU-GFCCVEGCSA-N 1 2 262.288 0.875 50 0 CCAALO Cn1cnnc1[C@@H]1CCCN(c2[nH+]cnc3c2cnn3C)C1 ZINC000042098429 136480183 /nfs/dbraw/zinc/48/01/83/136480183.db2.gz HZYFACGRCYKIMN-SNVBAGLBSA-N 1 2 298.354 0.876 50 0 CCAALO OCCN(CCO)c1[nH+]cnc2c1cnn2-c1ccccc1 ZINC000000426462 347947269 /nfs/dbraw/zinc/94/72/69/347947269.db2.gz MRWDCTVGTQYOCH-UHFFFAOYSA-N 1 2 299.334 0.607 50 0 CCAALO COCCN1C(=O)C[C@@H](Nc2ccc([NH+](C)C)cc2)C1=O ZINC000004317728 347993476 /nfs/dbraw/zinc/99/34/76/347993476.db2.gz JHZPTZRWIWTLMZ-CYBMUJFWSA-N 1 2 291.351 0.938 50 0 CCAALO COc1cccc(C[NH+]2CCN(S(C)(=O)=O)CC2)c1 ZINC000019565361 348064932 /nfs/dbraw/zinc/06/49/32/348064932.db2.gz CREPYECIYDYGTG-UHFFFAOYSA-N 1 2 284.381 0.772 50 0 CCAALO CC(=O)Nc1ccc(OC[C@H](O)C[NH+]2CCOCC2)cc1 ZINC000020029109 348075831 /nfs/dbraw/zinc/07/58/31/348075831.db2.gz URLVPNGRTJVDCA-CQSZACIVSA-N 1 2 294.351 0.717 50 0 CCAALO COC(=O)[C@@H]1C[C@H](Oc2cccc(OC)c2)C[NH2+]1 ZINC000014632550 348036534 /nfs/dbraw/zinc/03/65/34/348036534.db2.gz BHTWPYSIISRRNT-RYUDHWBXSA-N 1 2 251.282 0.978 50 0 CCAALO CCN(CC)S(=O)(=O)NCc1ccc[nH+]c1N(C)C ZINC000032437991 348133381 /nfs/dbraw/zinc/13/33/81/348133381.db2.gz URKJZYNCNCNPBS-UHFFFAOYSA-N 1 2 286.401 0.824 50 0 CCAALO Cc1noc(C[N@@H+]2CCC[C@H](CNS(C)(=O)=O)C2)n1 ZINC000041626256 348257757 /nfs/dbraw/zinc/25/77/57/348257757.db2.gz DPFHRKWPZFMODW-SNVBAGLBSA-N 1 2 288.373 0.139 50 0 CCAALO Cc1noc(C[N@H+]2CCC[C@H](CNS(C)(=O)=O)C2)n1 ZINC000041626256 348257759 /nfs/dbraw/zinc/25/77/59/348257759.db2.gz DPFHRKWPZFMODW-SNVBAGLBSA-N 1 2 288.373 0.139 50 0 CCAALO CC[C@@](C)(CNS(C)(=O)=O)[NH+]1CCOCC1 ZINC000042169074 348268021 /nfs/dbraw/zinc/26/80/21/348268021.db2.gz JSJQKICEYFYWSA-JTQLQIEISA-N 1 2 250.364 0.037 50 0 CCAALO Cc1ccc([C@@H](NC(=O)C[N@H+](C)CC(N)=O)C2CC2)cc1 ZINC000047496204 348377502 /nfs/dbraw/zinc/37/75/02/348377502.db2.gz OLUCAYYAYXKFJK-MRXNPFEDSA-N 1 2 289.379 0.979 50 0 CCAALO Cc1ccc([C@@H](NC(=O)C[N@@H+](C)CC(N)=O)C2CC2)cc1 ZINC000047496204 348377505 /nfs/dbraw/zinc/37/75/05/348377505.db2.gz OLUCAYYAYXKFJK-MRXNPFEDSA-N 1 2 289.379 0.979 50 0 CCAALO C[C@H](C(=O)N(C)C)[NH+]1CCN(c2ccccc2O)CC1 ZINC000057312419 348607323 /nfs/dbraw/zinc/60/73/23/348607323.db2.gz AUWMZUKQWROIJZ-GFCCVEGCSA-N 1 2 277.368 0.991 50 0 CCAALO CCOCCN1CC[NH+](Cc2ccc(C(N)=O)cc2)CC1 ZINC000058593076 348629988 /nfs/dbraw/zinc/62/99/88/348629988.db2.gz NKICTUMVOCWDHV-UHFFFAOYSA-N 1 2 291.395 0.940 50 0 CCAALO CC(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000065516980 348720564 /nfs/dbraw/zinc/72/05/64/348720564.db2.gz CCXQTLUVUKWQDH-VXGBXAGGSA-N 1 2 276.340 0.325 50 0 CCAALO CC(=O)N1CCCN(C(=O)N[C@H](C)Cn2cc[nH+]c2)CC1 ZINC000065564407 348722081 /nfs/dbraw/zinc/72/20/81/348722081.db2.gz XATHBQGILHTZJW-GFCCVEGCSA-N 1 2 293.371 0.535 50 0 CCAALO CCn1cnnc1C[NH2+]Cc1c(C)nn(C)c1N(C)C ZINC000065624397 348724643 /nfs/dbraw/zinc/72/46/43/348724643.db2.gz IYIZGLFCHDARCQ-UHFFFAOYSA-N 1 2 277.376 0.696 50 0 CCAALO Cn1nccc1C(=O)N1CC[NH+](Cc2ccncc2)CC1 ZINC000063501840 348686917 /nfs/dbraw/zinc/68/69/17/348686917.db2.gz MALICLOZERDOEO-UHFFFAOYSA-N 1 2 285.351 0.773 50 0 CCAALO CC[C@@H](CNC(=O)Nc1ncn(CC)n1)[NH+]1CCOCC1 ZINC000063868556 348694463 /nfs/dbraw/zinc/69/44/63/348694463.db2.gz ARZPNELBEFYNCM-NSHDSACASA-N 1 2 296.375 0.530 50 0 CCAALO CC(C)Oc1cc(N2CCC[C@H](O)C2)nc(N)[nH+]1 ZINC000065373398 348712015 /nfs/dbraw/zinc/71/20/15/348712015.db2.gz TXANHFUENDJXSH-VIFPVBQESA-N 1 2 252.318 0.807 50 0 CCAALO CC(C)Oc1cc(N2CCC[C@H](O)C2)[nH+]c(N)n1 ZINC000065373398 348712018 /nfs/dbraw/zinc/71/20/18/348712018.db2.gz TXANHFUENDJXSH-VIFPVBQESA-N 1 2 252.318 0.807 50 0 CCAALO O=C(NCc1ccccc1-n1cc[nH+]c1)c1c[nH]c(=O)cn1 ZINC000067490283 348775771 /nfs/dbraw/zinc/77/57/71/348775771.db2.gz ZOJWNCUSVCLBBA-UHFFFAOYSA-N 1 2 295.302 0.886 50 0 CCAALO CC(C)NC(=O)C[NH+]1CCN(c2cccc(F)n2)CC1 ZINC000068660294 348818702 /nfs/dbraw/zinc/81/87/02/348818702.db2.gz BDMJGDGMLLGKSW-UHFFFAOYSA-N 1 2 280.347 0.867 50 0 CCAALO C[N@@H+]1CCO[C@H](CNCc2nc(-c3ccoc3)no2)C1 ZINC000069589905 348853330 /nfs/dbraw/zinc/85/33/30/348853330.db2.gz ZHLMPZBNSJZWBE-LLVKDONJSA-N 1 2 278.312 0.750 50 0 CCAALO C[N@H+]1CCO[C@H](CNCc2nc(-c3ccoc3)no2)C1 ZINC000069589905 348853334 /nfs/dbraw/zinc/85/33/34/348853334.db2.gz ZHLMPZBNSJZWBE-LLVKDONJSA-N 1 2 278.312 0.750 50 0 CCAALO CN1CCO[C@H](C[NH2+]Cc2nc(-c3ccoc3)no2)C1 ZINC000069589905 348853335 /nfs/dbraw/zinc/85/33/35/348853335.db2.gz ZHLMPZBNSJZWBE-LLVKDONJSA-N 1 2 278.312 0.750 50 0 CCAALO Cc1nc(C[NH2+][C@@H]2CCCN(c3cccnn3)C2)no1 ZINC000069923439 348866696 /nfs/dbraw/zinc/86/66/96/348866696.db2.gz FRCORLQVLPXUKX-LLVKDONJSA-N 1 2 274.328 0.927 50 0 CCAALO COCCN1CC[N@@H+]([C@@H](C)C(=O)N2CCCC2)C[C@@H]1C ZINC000069976778 348869171 /nfs/dbraw/zinc/86/91/71/348869171.db2.gz GYTGFTDAFIYKHN-KBPBESRZSA-N 1 2 283.416 0.650 50 0 CCAALO COCCN1CC[N@H+]([C@@H](C)C(=O)N2CCCC2)C[C@@H]1C ZINC000069976778 348869174 /nfs/dbraw/zinc/86/91/74/348869174.db2.gz GYTGFTDAFIYKHN-KBPBESRZSA-N 1 2 283.416 0.650 50 0 CCAALO CCOC(=O)C[C@@H]1[NH2+]CCN(Cc2ccccc2)C1=O ZINC000072233575 348916003 /nfs/dbraw/zinc/91/60/03/348916003.db2.gz NRGQKDGNPDJYKI-ZDUSSCGKSA-N 1 2 276.336 0.940 50 0 CCAALO C[C@H](C(=O)N1CCOCC1)[N@@H+]1CCc2cncnc2C1 ZINC000075128753 349023298 /nfs/dbraw/zinc/02/32/98/349023298.db2.gz QBBXTPUIHZFYCM-LLVKDONJSA-N 1 2 276.340 0.082 50 0 CCAALO C[C@H](C(=O)N1CCOCC1)[N@H+]1CCc2cncnc2C1 ZINC000075128753 349023304 /nfs/dbraw/zinc/02/33/04/349023304.db2.gz QBBXTPUIHZFYCM-LLVKDONJSA-N 1 2 276.340 0.082 50 0 CCAALO Cc1[nH+]ccn1-c1ccc(NC(=O)[C@@H]2COCCN2)cn1 ZINC000088358217 349361744 /nfs/dbraw/zinc/36/17/44/349361744.db2.gz FOIZWPSJXCHXKK-LBPRGKRZSA-N 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BXGASWKPNLINSD-LBPRGKRZSA-N 1 2 276.340 0.613 50 0 CCAALO COCCn1c[nH+]cc1CNC(=O)c1n[nH]c2c1CCC2 ZINC000215605551 351936758 /nfs/dbraw/zinc/93/67/58/351936758.db2.gz AQYIEWXRGPKNHE-UHFFFAOYSA-N 1 2 289.339 0.671 50 0 CCAALO CCn1ncnc1C[N@@H+]1CCCO[C@@H](Cn2cccn2)C1 ZINC000215584376 351937061 /nfs/dbraw/zinc/93/70/61/351937061.db2.gz JNTRMSHODGGLGB-CYBMUJFWSA-N 1 2 290.371 0.786 50 0 CCAALO CCn1ncnc1C[N@H+]1CCCO[C@@H](Cn2cccn2)C1 ZINC000215584376 351937062 /nfs/dbraw/zinc/93/70/62/351937062.db2.gz JNTRMSHODGGLGB-CYBMUJFWSA-N 1 2 290.371 0.786 50 0 CCAALO CN(C)c1cccc(C(=O)N2CC[N@H+](C)[C@@H](CO)C2)c1 ZINC000216331170 351941519 /nfs/dbraw/zinc/94/15/19/351941519.db2.gz JQVMIQKJGUFVFP-CQSZACIVSA-N 1 2 277.368 0.501 50 0 CCAALO CN(C)c1cccc(C(=O)N2CC[N@@H+](C)[C@@H](CO)C2)c1 ZINC000216331170 351941522 /nfs/dbraw/zinc/94/15/22/351941522.db2.gz JQVMIQKJGUFVFP-CQSZACIVSA-N 1 2 277.368 0.501 50 0 CCAALO COCC[C@H]1CN(C(=O)Cn2cc[nH+]c2)CCO1 ZINC000219075046 351963801 /nfs/dbraw/zinc/96/38/01/351963801.db2.gz IYBKQCWGJZKLKB-NSHDSACASA-N 1 2 253.302 0.147 50 0 CCAALO C[C@@H](c1ccccc1F)N(C)C(=O)CN1CC[NH2+]CC1=O ZINC000237595085 352273494 /nfs/dbraw/zinc/27/34/94/352273494.db2.gz CYDDRPNRYGAYJB-NSHDSACASA-N 1 2 293.342 0.777 50 0 CCAALO C[C@H](c1ccncn1)[N@H+](C)CC(=O)Nc1ccn(C)n1 ZINC000244594051 352310027 /nfs/dbraw/zinc/31/00/27/352310027.db2.gz DFOSMKRQAOUKOC-SNVBAGLBSA-N 1 2 274.328 0.842 50 0 CCAALO C[C@H](c1ccncn1)[N@@H+](C)CC(=O)Nc1ccn(C)n1 ZINC000244594051 352310031 /nfs/dbraw/zinc/31/00/31/352310031.db2.gz DFOSMKRQAOUKOC-SNVBAGLBSA-N 1 2 274.328 0.842 50 0 CCAALO COC(=O)[C@@H](C)[N@@H+]1CCC[C@@H](CN2CCOCC2)C1 ZINC000246699145 352379690 /nfs/dbraw/zinc/37/96/90/352379690.db2.gz YATUCQZUNIZKSB-OLZOCXBDSA-N 1 2 270.373 0.592 50 0 CCAALO COC(=O)[C@@H](C)[N@H+]1CCC[C@@H](CN2CCOCC2)C1 ZINC000246699145 352379693 /nfs/dbraw/zinc/37/96/93/352379693.db2.gz YATUCQZUNIZKSB-OLZOCXBDSA-N 1 2 270.373 0.592 50 0 CCAALO COC[C@@H]1C[N@H+](C[C@H](O)C(F)(F)F)C[C@@H](C)O1 ZINC000251873229 352512964 /nfs/dbraw/zinc/51/29/64/352512964.db2.gz PCYXVEKHWXZNMK-VGMNWLOBSA-N 1 2 257.252 0.645 50 0 CCAALO COC[C@@H]1C[N@@H+](C[C@H](O)C(F)(F)F)C[C@@H](C)O1 ZINC000251873229 352512968 /nfs/dbraw/zinc/51/29/68/352512968.db2.gz PCYXVEKHWXZNMK-VGMNWLOBSA-N 1 2 257.252 0.645 50 0 CCAALO O=C(COC[C@@H]1CCCCO1)NCCCn1cc[nH+]c1 ZINC000252482245 352515852 /nfs/dbraw/zinc/51/58/52/352515852.db2.gz DBKYKCKBHGAKSF-ZDUSSCGKSA-N 1 2 281.356 0.975 50 0 CCAALO CCO[C@@H](C)C[N@H+](C)Cc1nc(C(=O)NC)no1 ZINC000252489990 352516331 /nfs/dbraw/zinc/51/63/31/352516331.db2.gz KGWSQDFVMQTFGA-QMMMGPOBSA-N 1 2 256.306 0.286 50 0 CCAALO CCO[C@@H](C)C[N@@H+](C)Cc1nc(C(=O)NC)no1 ZINC000252489990 352516335 /nfs/dbraw/zinc/51/63/35/352516335.db2.gz KGWSQDFVMQTFGA-QMMMGPOBSA-N 1 2 256.306 0.286 50 0 CCAALO CCO[C@@H]1C[C@@H]1C(=O)N1C[C@H]([NH+]2CCOCC2)[C@@H](C)C1 ZINC000257366178 352553433 /nfs/dbraw/zinc/55/34/33/352553433.db2.gz MIQXGSLCAFRIKM-XDQVBPFNSA-N 1 2 282.384 0.591 50 0 CCAALO Cc1nc2n(n1)CCC[C@@H]2NC(=O)[C@H]1CC(F)(F)C[NH2+]1 ZINC000263262214 352592575 /nfs/dbraw/zinc/59/25/75/352592575.db2.gz RCWFNMSLHDNKCO-DTWKUNHWSA-N 1 2 285.298 0.535 50 0 CCAALO C[NH+]1CCN(C(=O)[C@@H]2CNc3ccccc3O2)CC1 ZINC000019518700 282910824 /nfs/dbraw/zinc/91/08/24/282910824.db2.gz SENKUVVGRGGATF-ZDUSSCGKSA-N 1 2 261.325 0.634 50 0 CCAALO COC1CCN(c2cc(NC[C@H](C)O)[nH+]cn2)CC1 ZINC000294508369 353889732 /nfs/dbraw/zinc/88/97/32/353889732.db2.gz TWSLLMUWYHDSFN-JTQLQIEISA-N 1 2 266.345 0.885 50 0 CCAALO COC1CCN(c2cc(NC[C@H](C)O)nc[nH+]2)CC1 ZINC000294508369 353889733 /nfs/dbraw/zinc/88/97/33/353889733.db2.gz TWSLLMUWYHDSFN-JTQLQIEISA-N 1 2 266.345 0.885 50 0 CCAALO Cc1cc[nH+]cc1N1CCN(C(=O)[C@@H](C)NC(N)=O)CC1 ZINC000330418855 354350756 /nfs/dbraw/zinc/35/07/56/354350756.db2.gz WTDOZSLYXWLUIM-LLVKDONJSA-N 1 2 291.355 0.509 50 0 CCAALO CCO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)c1[nH]nc(CC)c1C ZINC000584890700 359230408 /nfs/dbraw/zinc/23/04/08/359230408.db2.gz RGAGAOPYBCZSIF-RYUDHWBXSA-N 1 2 280.372 0.729 50 0 CCAALO CCO[C@H]1C[N@@H+](C)C[C@@H]1NC(=O)c1[nH]nc(CC)c1C ZINC000584890700 359230414 /nfs/dbraw/zinc/23/04/14/359230414.db2.gz RGAGAOPYBCZSIF-RYUDHWBXSA-N 1 2 280.372 0.729 50 0 CCAALO CCCc1c[nH+]c(C)nc1N[C@H](C(N)=O)[C@@H](C)O ZINC000065395115 284112729 /nfs/dbraw/zinc/11/27/29/284112729.db2.gz HXQHCMGCBBYDEV-XCBNKYQSSA-N 1 2 252.318 0.384 50 0 CCAALO COCC[C@H]1COCCN1C(=O)CCc1[nH]cc[nH+]1 ZINC000330919195 203390243 /nfs/dbraw/zinc/39/02/43/203390243.db2.gz NXKUTSKKBWYGLM-NSHDSACASA-N 1 2 267.329 0.606 50 0 CCAALO CNC(=O)C[C@H](C)[N@H+](C)Cc1cc(=O)n2[nH]c(C)cc2n1 ZINC000334159708 206119180 /nfs/dbraw/zinc/11/91/80/206119180.db2.gz UVQRIJYBWBHGBH-JTQLQIEISA-N 1 2 291.355 0.287 50 0 CCAALO CNC(=O)C[C@H](C)[N@@H+](C)Cc1cc(=O)n2[nH]c(C)cc2n1 ZINC000334159708 206119183 /nfs/dbraw/zinc/11/91/83/206119183.db2.gz UVQRIJYBWBHGBH-JTQLQIEISA-N 1 2 291.355 0.287 50 0 CCAALO C[C@@H](C(=O)c1cccs1)N1CC[NH+](CCO)CC1 ZINC000022995828 388799598 /nfs/dbraw/zinc/79/95/98/388799598.db2.gz YPSBFOKLXSIILA-NSHDSACASA-N 1 2 268.382 0.929 50 0 CCAALO CNC(=O)NC(=O)[C@@H](C)N1CC[NH+](Cc2ccco2)CC1 ZINC000023467405 388805084 /nfs/dbraw/zinc/80/50/84/388805084.db2.gz BSSZDAFCQXPSOK-LLVKDONJSA-N 1 2 294.355 0.241 50 0 CCAALO CN1C[C@H](C(=O)N2CCC(c3[nH]cc[nH+]3)CC2)NC1=O ZINC000072475297 388965041 /nfs/dbraw/zinc/96/50/41/388965041.db2.gz PLAZPEVQYCPLAH-SNVBAGLBSA-N 1 2 277.328 0.139 50 0 CCAALO CON(C)C(=O)C[N@@H+]1CCCC[C@@H]1C(=O)NC(C)(C)C ZINC000078971223 388992439 /nfs/dbraw/zinc/99/24/39/388992439.db2.gz MPDHRUNZWBVCST-LLVKDONJSA-N 1 2 285.388 0.775 50 0 CCAALO CON(C)C(=O)C[N@H+]1CCCC[C@@H]1C(=O)NC(C)(C)C ZINC000078971223 388992442 /nfs/dbraw/zinc/99/24/42/388992442.db2.gz MPDHRUNZWBVCST-LLVKDONJSA-N 1 2 285.388 0.775 50 0 CCAALO Cc1nc(C[N@@H+]2CCC[C@@H]2CS(N)(=O)=O)oc1C ZINC000079311694 388995410 /nfs/dbraw/zinc/99/54/10/388995410.db2.gz ONQZWUXXNWUZLE-SNVBAGLBSA-N 1 2 273.358 0.544 50 0 CCAALO Cc1nc(C[N@H+]2CCC[C@@H]2CS(N)(=O)=O)oc1C ZINC000079311694 388995413 /nfs/dbraw/zinc/99/54/13/388995413.db2.gz ONQZWUXXNWUZLE-SNVBAGLBSA-N 1 2 273.358 0.544 50 0 CCAALO Cc1cc(C)c(C(=O)NCCc2c[nH+]c[nH]2)c(=O)[nH]1 ZINC000087544916 389010778 /nfs/dbraw/zinc/01/07/78/389010778.db2.gz OUHBCAPVTHTPJR-UHFFFAOYSA-N 1 2 260.297 0.687 50 0 biogenic CCAALO Cc1cc(C)c(C(=O)NCCc2c[nH]c[nH+]2)c(=O)[nH]1 ZINC000087544916 389010782 /nfs/dbraw/zinc/01/07/82/389010782.db2.gz OUHBCAPVTHTPJR-UHFFFAOYSA-N 1 2 260.297 0.687 50 0 biogenic CCAALO Cc1c[nH]c(CNC(=O)N(C)C[C@@H]2COCCO2)[nH+]1 ZINC000426383164 389664362 /nfs/dbraw/zinc/66/43/62/389664362.db2.gz URXXKVAWQXBSFM-SNVBAGLBSA-N 1 2 268.317 0.275 50 0 CCAALO CC[C@@H](NC(=O)CN1CCN(C)C1=O)c1[nH]cc(C)[nH+]1 ZINC000426477981 389668669 /nfs/dbraw/zinc/66/86/69/389668669.db2.gz IZPBKTVUCYUUDJ-SNVBAGLBSA-N 1 2 279.344 0.653 50 0 CCAALO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)C2CC2)CC1 ZINC000014219547 397374431 /nfs/dbraw/zinc/37/44/31/397374431.db2.gz SXLHSZHUQAVCKL-UHFFFAOYSA-N 1 2 286.339 0.422 50 0 CCAALO C[N@H+](CCc1ccccc1)CCS(=O)(=O)CCC(N)=O ZINC000049236539 411670687 /nfs/dbraw/zinc/67/06/87/411670687.db2.gz LEHUMWAFZYVSJV-UHFFFAOYSA-N 1 2 298.408 0.451 50 0 CCAALO C[N@@H+](CCc1ccccc1)CCS(=O)(=O)CCC(N)=O ZINC000049236539 411670690 /nfs/dbraw/zinc/67/06/90/411670690.db2.gz LEHUMWAFZYVSJV-UHFFFAOYSA-N 1 2 298.408 0.451 50 0 CCAALO CC[C@H](Cn1cc[nH+]c1)NC(=O)C1=NN(C)C(=O)CC1 ZINC000020204602 171069405 /nfs/dbraw/zinc/06/94/05/171069405.db2.gz AIKYRIQGMTZAOW-SNVBAGLBSA-N 1 2 277.328 0.386 50 0 CCAALO O=S(=O)(c1ccc(F)cc1)N1CC[NH+](CCO)CC1 ZINC000020247173 171099820 /nfs/dbraw/zinc/09/98/20/171099820.db2.gz FFFQUZYKYWVTAV-UHFFFAOYSA-N 1 2 288.344 0.124 50 0 CCAALO CCOC(=O)[C@@](C)([NH3+])c1ccc(S(C)(=O)=O)cc1 ZINC000037514815 173246587 /nfs/dbraw/zinc/24/65/87/173246587.db2.gz IXVAVRDFQLFUFI-LBPRGKRZSA-N 1 2 271.338 0.827 50 0 biogenic CCAALO O=C1C[N@H+](C[C@H](O)COCc2ccccc2F)CCN1 ZINC000040459109 174268968 /nfs/dbraw/zinc/26/89/68/174268968.db2.gz HXQGSFSYYWPWFZ-LBPRGKRZSA-N 1 2 282.315 0.135 50 0 CCAALO O=C1C[N@@H+](C[C@H](O)COCc2ccccc2F)CCN1 ZINC000040459109 174268969 /nfs/dbraw/zinc/26/89/69/174268969.db2.gz HXQGSFSYYWPWFZ-LBPRGKRZSA-N 1 2 282.315 0.135 50 0 CCAALO COc1ncccc1C(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000040494355 174293460 /nfs/dbraw/zinc/29/34/60/174293460.db2.gz NEFGTLOMMZEHAB-UHFFFAOYSA-N 1 2 293.367 0.931 50 0 CCAALO C[C@@H](CNC(=O)c1nccnc1N)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000040512363 174305600 /nfs/dbraw/zinc/30/56/00/174305600.db2.gz OKNRNSJGURZOEF-HBNTYKKESA-N 1 2 293.371 0.286 50 0 CCAALO C[N@H+](CC(=O)N[C@@H]1CCCCNC1=O)Cc1ccsc1 ZINC000046054354 175390795 /nfs/dbraw/zinc/39/07/95/175390795.db2.gz AVCXULNLUJYQST-GFCCVEGCSA-N 1 2 295.408 0.965 50 0 CCAALO C[N@@H+](CC(=O)N[C@@H]1CCCCNC1=O)Cc1ccsc1 ZINC000046054354 175390797 /nfs/dbraw/zinc/39/07/97/175390797.db2.gz AVCXULNLUJYQST-GFCCVEGCSA-N 1 2 295.408 0.965 50 0 CCAALO C[C@@H]1CCCC[C@@]12NC(=O)N(C[N@@H+]1CCC[C@H](O)C1)C2=O ZINC000035336390 287305171 /nfs/dbraw/zinc/30/51/71/287305171.db2.gz PLVSMKDLDWVJDK-TYNCELHUSA-N 1 2 295.383 0.901 50 0 CCAALO C[C@@H]1CCCC[C@@]12NC(=O)N(C[N@H+]1CCC[C@H](O)C1)C2=O ZINC000035336390 287305173 /nfs/dbraw/zinc/30/51/73/287305173.db2.gz PLVSMKDLDWVJDK-TYNCELHUSA-N 1 2 295.383 0.901 50 0 CCAALO CCn1cc[nH+]c1CN1CCN([C@@H]2C[C@@H](C)OC2=O)CC1 ZINC000069489371 175833953 /nfs/dbraw/zinc/83/39/53/175833953.db2.gz GSDCUSHCLSFKLM-CHWSQXEVSA-N 1 2 292.383 0.725 50 0 CCAALO Cn1cc([C@@H]2CCC[N@@H+]2CCCS(C)(=O)=O)cn1 ZINC000071797111 176264883 /nfs/dbraw/zinc/26/48/83/176264883.db2.gz MQEMLLVFTHFVLU-LBPRGKRZSA-N 1 2 271.386 0.992 50 0 CCAALO Cn1cc([C@@H]2CCC[N@H+]2CCCS(C)(=O)=O)cn1 ZINC000071797111 176264885 /nfs/dbraw/zinc/26/48/85/176264885.db2.gz MQEMLLVFTHFVLU-LBPRGKRZSA-N 1 2 271.386 0.992 50 0 CCAALO CCOCCN1CC[N@H+](CCn2cncn2)C[C@@H]1CC ZINC000071864827 176281349 /nfs/dbraw/zinc/28/13/49/176281349.db2.gz VWIICYCITHGUAD-AWEZNQCLSA-N 1 2 281.404 0.711 50 0 CCAALO CCOCCN1CC[N@@H+](CCn2cncn2)C[C@@H]1CC ZINC000071864827 176281351 /nfs/dbraw/zinc/28/13/51/176281351.db2.gz VWIICYCITHGUAD-AWEZNQCLSA-N 1 2 281.404 0.711 50 0 CCAALO C[C@@H](O)C1CC[NH+](Cc2nc(N)nc(N(C)C)n2)CC1 ZINC000071897295 176292698 /nfs/dbraw/zinc/29/26/98/176292698.db2.gz IONTVRULSRHGBJ-SECBINFHSA-N 1 2 280.376 0.113 50 0 CCAALO CC(=O)N[C@@H](C(=O)N1CCn2c[nH+]cc2C1)C(C)C ZINC000072153025 176327787 /nfs/dbraw/zinc/32/77/87/176327787.db2.gz HPRQBPWECBPZTJ-GFCCVEGCSA-N 1 2 264.329 0.386 50 0 CCAALO Cc1nc(C)n(C[C@H]2C[N@H+](CCn3cccn3)CCO2)n1 ZINC000072253526 176350504 /nfs/dbraw/zinc/35/05/04/176350504.db2.gz FQKGHGBXNVTKTO-CQSZACIVSA-N 1 2 290.371 0.492 50 0 CCAALO Cc1nc(C)n(C[C@H]2C[N@@H+](CCn3cccn3)CCO2)n1 ZINC000072253526 176350505 /nfs/dbraw/zinc/35/05/05/176350505.db2.gz FQKGHGBXNVTKTO-CQSZACIVSA-N 1 2 290.371 0.492 50 0 CCAALO COCCCn1ccc(NC(=O)NCCn2cc[nH+]c2)n1 ZINC000077513144 177277306 /nfs/dbraw/zinc/27/73/06/177277306.db2.gz XDJNBKFWYFPAIT-UHFFFAOYSA-N 1 2 292.343 0.938 50 0 CCAALO CCCN(Cc1[nH+]ccn1C)C(=O)N[C@H](C)C(=O)N(C)C ZINC000534584976 328315058 /nfs/dbraw/zinc/31/50/58/328315058.db2.gz MUIFIGWOSLJTPU-LLVKDONJSA-N 1 2 295.387 0.818 50 0 CCAALO CC(C)n1cc[nH+]c1CNC(=O)Cn1cccnc1=O ZINC000534655040 328339475 /nfs/dbraw/zinc/33/94/75/328339475.db2.gz XJCDRHNRSUGOSL-UHFFFAOYSA-N 1 2 275.312 0.337 50 0 CCAALO C[NH+](C)[C@@H](/C=C/c1ccccc1)CS(N)(=O)=O ZINC000043763743 328754423 /nfs/dbraw/zinc/75/44/23/328754423.db2.gz WJZRJFXLYOPLGY-BCPZQOPPSA-N 1 2 254.355 0.919 50 0 CCAALO COCCn1cnnc1CN(C)Cc1[nH+]c(C)c(C)n1C ZINC000670469600 545236992 /nfs/dbraw/zinc/23/69/92/545236992.db2.gz LJKPUSSPSJOXFD-UHFFFAOYSA-N 1 2 292.387 0.907 50 0 CCAALO COc1ccccc1[C@@H]1CC(=O)Nc2[nH+]c(N)nc(N)c21 ZINC000585655817 570392732 /nfs/dbraw/zinc/39/27/32/570392732.db2.gz VBTLURXOCSKHEG-QMMMGPOBSA-N 1 2 285.307 0.954 50 0 CCAALO COCCn1c[nH+]cc1CN(C)[C@H](C)C(=O)N(C)C ZINC000252506595 631555560 /nfs/dbraw/zinc/55/55/60/631555560.db2.gz WBKIQXCADIHTRI-LLVKDONJSA-N 1 2 268.361 0.438 50 0 CCAALO CC(C)n1c[nH+]cc1CN1CC[N@H+](C)[C@@H](C(=O)[O-])C1 ZINC000243956755 800847762 /nfs/dbraw/zinc/84/77/62/800847762.db2.gz CDLSFYZREWQIAA-GFCCVEGCSA-N 1 2 266.345 0.665 50 0 CCAALO CC(C)n1c[nH+]cc1CN1CC[N@@H+](C)[C@@H](C(=O)[O-])C1 ZINC000243956755 800847770 /nfs/dbraw/zinc/84/77/70/800847770.db2.gz CDLSFYZREWQIAA-GFCCVEGCSA-N 1 2 266.345 0.665 50 0 CCAALO CCn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CC[C@@H](O)C2 ZINC000823597289 821523646 /nfs/dbraw/zinc/52/36/46/821523646.db2.gz YKXSGVLURVLKSM-LLVKDONJSA-N 1 2 292.383 0.140 50 0 CCAALO COCC[C@H]1C[N@H+](CCCS(=O)(=O)N(C)C)CCO1 ZINC000824384098 821628512 /nfs/dbraw/zinc/62/85/12/821628512.db2.gz DOOBLNKZBFIDGK-LBPRGKRZSA-N 1 2 294.417 0.005 50 0 CCAALO COCC[C@H]1C[N@@H+](CCCS(=O)(=O)N(C)C)CCO1 ZINC000824384098 821628516 /nfs/dbraw/zinc/62/85/16/821628516.db2.gz DOOBLNKZBFIDGK-LBPRGKRZSA-N 1 2 294.417 0.005 50 0 CCAALO Nc1nc(NCCO)cc(NCC[C@@H]2CCCOC2)[nH+]1 ZINC000828767789 821825764 /nfs/dbraw/zinc/82/57/64/821825764.db2.gz NWQXVMCGXPEOHE-JTQLQIEISA-N 1 2 281.360 0.692 50 0 CCAALO Nc1nc(NCC[C@@H]2CCCOC2)cc(NCCO)[nH+]1 ZINC000828767789 821825769 /nfs/dbraw/zinc/82/57/69/821825769.db2.gz NWQXVMCGXPEOHE-JTQLQIEISA-N 1 2 281.360 0.692 50 0 CCAALO Cc1nc(N(C)C2CN(c3ccc4nncn4n3)C2)cc[nH+]1 ZINC000585592398 840932941 /nfs/dbraw/zinc/93/29/41/840932941.db2.gz DMEOIDHMCAYPLX-UHFFFAOYSA-N 1 2 296.338 0.548 50 0 CCAALO Cc1cc(C)c(NC(=O)NCc2n[nH]c(=O)[nH]2)c(C)[nH+]1 ZINC000095499451 185000049 /nfs/dbraw/zinc/00/00/49/185000049.db2.gz QZTHLDZELVVPQN-UHFFFAOYSA-N 1 2 276.300 0.740 50 0 CCAALO Cc1cnc(C[NH2+][C@H](C(=O)N2CCOCC2)C(C)C)o1 ZINC000095985493 185055690 /nfs/dbraw/zinc/05/56/90/185055690.db2.gz KOVHBTLCFNXLCV-ZDUSSCGKSA-N 1 2 281.356 0.956 50 0 CCAALO CCc1cc(N[C@H]2CC(=O)N(CCOC)C2)nc[nH+]1 ZINC000095378100 349604940 /nfs/dbraw/zinc/60/49/40/349604940.db2.gz QKZOSZCPKKVUSV-NSHDSACASA-N 1 2 264.329 0.698 50 0 CCAALO CC(=O)N1CCC[C@H]1C(=O)N[C@H]1CCc2[nH+]c(C)cn2C1 ZINC000097198111 349632916 /nfs/dbraw/zinc/63/29/16/349632916.db2.gz FYQMSKCNPTXXRB-STQMWFEESA-N 1 2 290.367 0.633 50 0 CCAALO Cc1cc(N2CCOC[C@@H]2C(N)=O)nc(C(C)C)[nH+]1 ZINC000097371950 349639155 /nfs/dbraw/zinc/63/91/55/349639155.db2.gz HEKKZJIMBWSWHP-SNVBAGLBSA-N 1 2 264.329 0.599 50 0 CCAALO CC(C)NC(=O)C[N@H+](C)[C@@H](C)C(=O)N1CCCCC1 ZINC000098081437 349652656 /nfs/dbraw/zinc/65/26/56/349652656.db2.gz JSYBDPKJLQDPKB-LBPRGKRZSA-N 1 2 269.389 0.844 50 0 CCAALO CC(C)NC(=O)C[N@@H+](C)[C@@H](C)C(=O)N1CCCCC1 ZINC000098081437 349652661 /nfs/dbraw/zinc/65/26/61/349652661.db2.gz JSYBDPKJLQDPKB-LBPRGKRZSA-N 1 2 269.389 0.844 50 0 CCAALO CCNC(=O)N1CC[NH+](C[C@@H](O)c2ccco2)CC1 ZINC000085466867 179072676 /nfs/dbraw/zinc/07/26/76/179072676.db2.gz WJAJETYNHILORC-LLVKDONJSA-N 1 2 267.329 0.660 50 0 CCAALO Cc1ccc(NC(=O)C[C@@H]2[NH2+]CCNC2=O)c(C)c1 ZINC000004357167 347994614 /nfs/dbraw/zinc/99/46/14/347994614.db2.gz OBMGXFWGABZVEW-LBPRGKRZSA-N 1 2 261.325 0.720 50 0 CCAALO CN(C)C(=O)[C@H]1CCC[N@@H+]1CC(=O)NCc1ccco1 ZINC000012799271 348021862 /nfs/dbraw/zinc/02/18/62/348021862.db2.gz XCRTXXFFRWKVQS-GFCCVEGCSA-N 1 2 279.340 0.448 50 0 CCAALO CN(C)C(=O)[C@H]1CCC[N@H+]1CC(=O)NCc1ccco1 ZINC000012799271 348021865 /nfs/dbraw/zinc/02/18/65/348021865.db2.gz XCRTXXFFRWKVQS-GFCCVEGCSA-N 1 2 279.340 0.448 50 0 CCAALO OCCOCC[NH+]1CCN(Cc2cccs2)CC1 ZINC000019607120 348065413 /nfs/dbraw/zinc/06/54/13/348065413.db2.gz ZEKCCFFZFWQUHI-UHFFFAOYSA-N 1 2 270.398 0.875 50 0 CCAALO O=C(CN1CC[NH+](C[C@H](O)c2ccco2)CC1)NC1CC1 ZINC000027203640 348097743 /nfs/dbraw/zinc/09/77/43/348097743.db2.gz ZREZSUCXZUJPBN-ZDUSSCGKSA-N 1 2 293.367 0.209 50 0 CCAALO CN(C)c1cc(CNC(=O)c2ccc(=O)[nH]n2)cc[nH+]1 ZINC000032830836 348139514 /nfs/dbraw/zinc/13/95/14/348139514.db2.gz IXOBCMNFBKSDRZ-UHFFFAOYSA-N 1 2 273.296 0.573 50 0 CCAALO CC(C)[C@@H](CNC(=O)c1cnccn1)[NH+]1CCOCC1 ZINC000041869082 348260958 /nfs/dbraw/zinc/26/09/58/348260958.db2.gz 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C[C@@H]1C[N@H+](CC2OCCO2)C[C@H](C)N1CC1OCCO1 ZINC000191140882 389007606 /nfs/dbraw/zinc/00/76/06/389007606.db2.gz XSTVBGPYWRIKSA-TXEJJXNPSA-N 1 2 286.372 0.127 50 0 CCAALO C[C@@H]1CN(CC2OCCO2)C[C@H](C)[N@H+]1CC1OCCO1 ZINC000191140882 389007609 /nfs/dbraw/zinc/00/76/09/389007609.db2.gz XSTVBGPYWRIKSA-TXEJJXNPSA-N 1 2 286.372 0.127 50 0 CCAALO C[C@@H]1CN(CC2OCCO2)C[C@H](C)[N@@H+]1CC1OCCO1 ZINC000191140882 389007611 /nfs/dbraw/zinc/00/76/11/389007611.db2.gz XSTVBGPYWRIKSA-TXEJJXNPSA-N 1 2 286.372 0.127 50 0 CCAALO CS(=O)(=O)CC1(C[N@@H+]2CCNC(=O)CC2)CCC1 ZINC000095435324 389041879 /nfs/dbraw/zinc/04/18/79/389041879.db2.gz ZVQDVBVHIIRWKU-UHFFFAOYSA-N 1 2 274.386 0.023 50 0 CCAALO CS(=O)(=O)CC1(C[N@H+]2CCNC(=O)CC2)CCC1 ZINC000095435324 389041881 /nfs/dbraw/zinc/04/18/81/389041881.db2.gz ZVQDVBVHIIRWKU-UHFFFAOYSA-N 1 2 274.386 0.023 50 0 CCAALO C[N@@H+]1C[C@H]2C[NH+](Cc3cncs3)C[C@@]2(C(=O)[O-])C1 ZINC000096138337 389044696 /nfs/dbraw/zinc/04/46/96/389044696.db2.gz PLMVKZLSZUATPJ-CABZTGNLSA-N 1 2 267.354 0.591 50 0 CCAALO C[N@H+]1C[C@H]2C[NH+](Cc3cncs3)C[C@@]2(C(=O)[O-])C1 ZINC000096138337 389044702 /nfs/dbraw/zinc/04/47/02/389044702.db2.gz PLMVKZLSZUATPJ-CABZTGNLSA-N 1 2 267.354 0.591 50 0 CCAALO C[NH+]1C[C@H]2C[N@H+](Cc3cncs3)C[C@@]2(C(=O)[O-])C1 ZINC000096138337 389044706 /nfs/dbraw/zinc/04/47/06/389044706.db2.gz PLMVKZLSZUATPJ-CABZTGNLSA-N 1 2 267.354 0.591 50 0 CCAALO C[NH+]1C[C@H]2C[N@@H+](Cc3cncs3)C[C@@]2(C(=O)[O-])C1 ZINC000096138337 389044709 /nfs/dbraw/zinc/04/47/09/389044709.db2.gz PLMVKZLSZUATPJ-CABZTGNLSA-N 1 2 267.354 0.591 50 0 CCAALO COCCn1c[nH+]cc1CNC(=O)N1CCSCC1 ZINC000426526307 389670739 /nfs/dbraw/zinc/67/07/39/389670739.db2.gz UWPJPEQZXGZHCO-UHFFFAOYSA-N 1 2 284.385 0.788 50 0 CCAALO Cc1cc(C)n2nc(CC(=O)NCc3[nH]cc[nH+]3)nc2n1 ZINC000426653004 389675616 /nfs/dbraw/zinc/67/56/16/389675616.db2.gz SAKQALAJWKVJKD-UHFFFAOYSA-N 1 2 285.311 0.323 50 0 CCAALO Cc1[nH+]c2ccccn2c1CC(=O)NCCCc1nn[nH]n1 ZINC000426690280 389677187 /nfs/dbraw/zinc/67/71/87/389677187.db2.gz KPUGPKSUEOORBN-UHFFFAOYSA-N 1 2 299.338 0.447 50 0 CCAALO COc1c[nH]c(C(=O)NCCCn2cc[nH+]c2)cc1=O ZINC000524734131 390652585 /nfs/dbraw/zinc/65/25/85/390652585.db2.gz ZZRUZGJHLUVANN-UHFFFAOYSA-N 1 2 276.296 0.400 50 0 CCAALO COC1(C)CN(c2cc(N3CCC[C@@H]3C(N)=O)nc[nH+]2)C1 ZINC000521394041 390604337 /nfs/dbraw/zinc/60/43/37/390604337.db2.gz XJEZYZHLCYGETL-SNVBAGLBSA-N 1 2 291.355 0.156 50 0 CCAALO COC1(C)CN(c2cc(N3CCC[C@@H]3C(N)=O)[nH+]cn2)C1 ZINC000521394041 390604340 /nfs/dbraw/zinc/60/43/40/390604340.db2.gz XJEZYZHLCYGETL-SNVBAGLBSA-N 1 2 291.355 0.156 50 0 CCAALO CCn1cc[nH+]c1[C@@H](C)NC(=O)N[C@H]1CCCN(C)C1=O ZINC000527991690 390727265 /nfs/dbraw/zinc/72/72/65/390727265.db2.gz WLQVCKMBUJQDQU-MNOVXSKESA-N 1 2 293.371 0.884 50 0 CCAALO Cc1nccc(C(=O)NCC[NH+]2C[C@@H](C)O[C@H](C)C2)n1 ZINC000048326218 411654583 /nfs/dbraw/zinc/65/45/83/411654583.db2.gz LFPLIBXZBAINTO-GHMZBOCLSA-N 1 2 278.356 0.624 50 0 CCAALO Cc1nn(C)c(C)c1C[N@H+](C)Cc1cnc(N)nc1 ZINC000584890647 411835100 /nfs/dbraw/zinc/83/51/00/411835100.db2.gz ROVDFUNWWAIJIM-UHFFFAOYSA-N 1 2 260.345 1.041 50 0 CCAALO Cc1nn(C)c(C)c1C[N@@H+](C)Cc1cnc(N)nc1 ZINC000584890647 411835105 /nfs/dbraw/zinc/83/51/05/411835105.db2.gz ROVDFUNWWAIJIM-UHFFFAOYSA-N 1 2 260.345 1.041 50 0 CCAALO CS(=O)(=O)CC[C@@H]([NH3+])c1nc(-c2cccnc2)no1 ZINC000021517215 171313676 /nfs/dbraw/zinc/31/36/76/171313676.db2.gz YDPRIBCGYSHTEC-SECBINFHSA-N 1 2 282.325 0.566 50 0 CCAALO C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)NCC3)CC1 ZINC000038386435 174140923 /nfs/dbraw/zinc/14/09/23/174140923.db2.gz QKAFIEXGRRKBJV-UHFFFAOYSA-N 1 2 281.381 0.591 50 0 CCAALO Cc1cc(C(=O)NCC[NH+]2C[C@@H](C)O[C@H](C)C2)on1 ZINC000040489263 174290555 /nfs/dbraw/zinc/29/05/55/174290555.db2.gz PVKXMSMLWULQPR-GHMZBOCLSA-N 1 2 267.329 0.822 50 0 CCAALO Cc1cc(NC(=O)N[C@H](C)C[NH+]2CCOCC2)no1 ZINC000044936975 175281885 /nfs/dbraw/zinc/28/18/85/175281885.db2.gz KCSPXMKEARKNHB-SECBINFHSA-N 1 2 268.317 0.825 50 0 CCAALO Cc1cc(C)n(CC(=O)N[C@@H](C)C[NH+]2CCOCC2)n1 ZINC000044940255 175282127 /nfs/dbraw/zinc/28/21/27/175282127.db2.gz JBHURYTYHYVWNP-LBPRGKRZSA-N 1 2 280.372 0.337 50 0 CCAALO Cc1nonc1CN(C)C(=O)c1nnc(C[NH+](C)C)o1 ZINC000071750670 176260005 /nfs/dbraw/zinc/26/00/05/176260005.db2.gz UWGKVSBJLYSPLR-UHFFFAOYSA-N 1 2 280.288 0.095 50 0 CCAALO CCc1ccc(C(=O)N2CC[NH+](C[C@H](C)O)CC2)o1 ZINC000071871231 176283919 /nfs/dbraw/zinc/28/39/19/176283919.db2.gz YRFOSPVQMGBKEW-NSHDSACASA-N 1 2 266.341 0.981 50 0 CCAALO CCCn1ccnc1C[N@@H+]1CCC[C@](O)(CO)C1 ZINC000072411354 176398321 /nfs/dbraw/zinc/39/83/21/176398321.db2.gz PHOSHDSVLWEVJV-CYBMUJFWSA-N 1 2 253.346 0.612 50 0 CCAALO CCCn1ccnc1C[N@H+]1CCC[C@](O)(CO)C1 ZINC000072411354 176398322 /nfs/dbraw/zinc/39/83/22/176398322.db2.gz PHOSHDSVLWEVJV-CYBMUJFWSA-N 1 2 253.346 0.612 50 0 CCAALO Cc1nnc(CC(=O)N2CCC(c3[nH]cc[nH+]3)CC2)[nH]1 ZINC000077407420 177264042 /nfs/dbraw/zinc/26/40/42/177264042.db2.gz IOBCVZAMOMBZGT-UHFFFAOYSA-N 1 2 274.328 0.785 50 0 CCAALO CN(C)C(=O)[C@@H]1CCCN1c1[nH+]cnc2c1cnn2C ZINC000014280029 289000567 /nfs/dbraw/zinc/00/05/67/289000567.db2.gz BFURWFYEYQODFL-JTQLQIEISA-N 1 2 274.328 0.420 50 0 CCAALO CC[C@@H](CNC(=O)c1cc(C)ncc1O)[NH+]1CCOCC1 ZINC000534590257 328317736 /nfs/dbraw/zinc/31/77/36/328317736.db2.gz UIPNSTKCWAPJQL-LBPRGKRZSA-N 1 2 293.367 0.936 50 0 CCAALO CC[C@H](CNC(=O)c1cc(C)ncc1O)[NH+]1CCOCC1 ZINC000534590256 328317797 /nfs/dbraw/zinc/31/77/97/328317797.db2.gz UIPNSTKCWAPJQL-GFCCVEGCSA-N 1 2 293.367 0.936 50 0 CCAALO CC(C)n1cc[nH+]c1CNC(=O)N1CCC[C@@H]1C(N)=O ZINC000534673152 328348874 /nfs/dbraw/zinc/34/88/74/328348874.db2.gz LJRYXBPRGANJNJ-SNVBAGLBSA-N 1 2 279.344 0.623 50 0 CCAALO NS(=O)(=O)c1ccc(NC(=O)Cn2cc[nH+]c2)cc1 ZINC000010809435 329125443 /nfs/dbraw/zinc/12/54/43/329125443.db2.gz KXNMLHZRNIACFL-UHFFFAOYSA-N 1 2 280.309 0.169 50 0 CCAALO Cc1nn2c(nc(C[N@H+](C)C[C@@H]3CCCO3)cc2=O)[nH]1 ZINC000670445319 545235533 /nfs/dbraw/zinc/23/55/33/545235533.db2.gz KFEZDEZNNGTOLH-NSHDSACASA-N 1 2 277.328 0.749 50 0 CCAALO Cc1nn2c(nc(C[N@@H+](C)C[C@@H]3CCCO3)cc2=O)[nH]1 ZINC000670445319 545235534 /nfs/dbraw/zinc/23/55/34/545235534.db2.gz KFEZDEZNNGTOLH-NSHDSACASA-N 1 2 277.328 0.749 50 0 CCAALO COCC[N@H+]1C[C@H]2CN(C(=O)c3ccco3)C[C@@H](C1)O2 ZINC000257181017 625373469 /nfs/dbraw/zinc/37/34/69/625373469.db2.gz MJINSPCXGPKGTE-TXEJJXNPSA-N 1 2 280.324 0.451 50 0 CCAALO COCC[N@@H+]1C[C@H]2CN(C(=O)c3ccco3)C[C@@H](C1)O2 ZINC000257181017 625373472 /nfs/dbraw/zinc/37/34/72/625373472.db2.gz MJINSPCXGPKGTE-TXEJJXNPSA-N 1 2 280.324 0.451 50 0 CCAALO C[C@H]1NC(=O)[C@H]2C[N@H+](Cc3ccsc3)CCN2C1=O ZINC000014541379 650401691 /nfs/dbraw/zinc/40/16/91/650401691.db2.gz XYMRZIOUVWGHGY-MWLCHTKSSA-N 1 2 279.365 0.279 50 0 CCAALO C[C@H]1NC(=O)[C@H]2C[N@@H+](Cc3ccsc3)CCN2C1=O ZINC000014541379 650401696 /nfs/dbraw/zinc/40/16/96/650401696.db2.gz XYMRZIOUVWGHGY-MWLCHTKSSA-N 1 2 279.365 0.279 50 0 CCAALO c1nc(NCC[NH+]2CCOCC2)cc([C@H]2CCOC2)n1 ZINC000426503479 812840592 /nfs/dbraw/zinc/84/05/92/812840592.db2.gz VEUGDKZGZWWONJ-LBPRGKRZSA-N 1 2 278.356 0.147 50 0 CCAALO O=S(=O)(c1cn[nH]c1)N1CCC(Cn2cc[nH+]c2)CC1 ZINC000828388889 821770206 /nfs/dbraw/zinc/77/02/06/821770206.db2.gz ANXNJGROEPNHLB-UHFFFAOYSA-N 1 2 295.368 0.707 50 0 CCAALO NC(=O)Cn1cc[nH+]c1C1CC[NH+](CCC(=O)[O-])CC1 ZINC000095507082 185000568 /nfs/dbraw/zinc/00/05/68/185000568.db2.gz GQOCKGXMDKKGKT-UHFFFAOYSA-N 1 2 280.328 0.023 50 0 CCAALO CC(C)[C@@H](NC(=O)[C@H]1CC(=O)N(C)C1)c1[nH+]ccn1C ZINC000095950162 185039076 /nfs/dbraw/zinc/03/90/76/185039076.db2.gz VYTLKGYXHQKSBW-CMPLNLGQSA-N 1 2 278.356 0.712 50 0 CCAALO CC(=O)N1CC[NH+](CCNC(=O)OC(C)(C)C)CC1 ZINC000095953710 185040477 /nfs/dbraw/zinc/04/04/77/185040477.db2.gz FZVKQCGPOZFKPB-UHFFFAOYSA-N 1 2 271.361 0.675 50 0 CCAALO COC(=O)[C@H](C(C)C)[NH+]1CCN(Cc2ccon2)CC1 ZINC000096012963 185065576 /nfs/dbraw/zinc/06/55/76/185065576.db2.gz RMLFNAQVZHNTNH-ZDUSSCGKSA-N 1 2 281.356 0.990 50 0 CCAALO C[C@H](CNC(=O)c1ccc(O)cc1O)[NH+]1CCOCC1 ZINC000095349614 349601794 /nfs/dbraw/zinc/60/17/94/349601794.db2.gz AGNPULKGGBWNIO-SNVBAGLBSA-N 1 2 280.324 0.548 50 0 CCAALO O=C(c1n[nH]c2c1CCC2)N1CCc2[nH]c[nH+]c2C1 ZINC000095360361 349602802 /nfs/dbraw/zinc/60/28/02/349602802.db2.gz BPUZUZWXRCXAPE-UHFFFAOYSA-N 1 2 257.297 0.820 50 0 CCAALO O=C(c1n[nH]c2c1CCC2)N1CCc2[nH+]c[nH]c2C1 ZINC000095360361 349602804 /nfs/dbraw/zinc/60/28/04/349602804.db2.gz BPUZUZWXRCXAPE-UHFFFAOYSA-N 1 2 257.297 0.820 50 0 CCAALO CC(C)c1cc(N[C@@H]2CS(=O)(=O)C[C@H]2O)nc[nH+]1 ZINC000095388566 349605936 /nfs/dbraw/zinc/60/59/36/349605936.db2.gz UOXPPFBKVQGEEI-NXEZZACHSA-N 1 2 271.342 0.170 50 0 CCAALO NC(=O)C[NH+]1CCN(c2cncc(Br)c2)CC1 ZINC000096429104 349618775 /nfs/dbraw/zinc/61/87/75/349618775.db2.gz HIHKKRZTINKOBM-UHFFFAOYSA-N 1 2 299.172 0.451 50 0 CCAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)C2 ZINC000097198446 349632587 /nfs/dbraw/zinc/63/25/87/349632587.db2.gz YLIZOTULUXKDCU-GHMZBOCLSA-N 1 2 297.380 0.057 50 0 CCAALO NC(Cn1cncn1)=[NH+]Nc1ccc(Cl)nn1 ZINC000003470214 347983792 /nfs/dbraw/zinc/98/37/92/347983792.db2.gz OOSHUSPNFYLWFB-UHFFFAOYSA-N 1 2 252.669 0.315 50 0 CCAALO O=C(C[C@@H]1[NH2+]CCNC1=O)Nc1ccccc1F ZINC000004539069 347996661 /nfs/dbraw/zinc/99/66/61/347996661.db2.gz LCPRDDUHXFAFGR-JTQLQIEISA-N 1 2 251.261 0.242 50 0 CCAALO O=C1C[C@@H]([NH+]2CCC(O)CC2)C(=O)N1c1ccccc1 ZINC000019855254 348072949 /nfs/dbraw/zinc/07/29/49/348072949.db2.gz RLEPHIBPFAKOPF-CYBMUJFWSA-N 1 2 274.320 0.775 50 0 CCAALO CS(=O)(=O)N1CCN(Cc2cn3ccccc3[nH+]2)CC1 ZINC000014217529 348033602 /nfs/dbraw/zinc/03/36/02/348033602.db2.gz GWXSOVJBDCWRTB-UHFFFAOYSA-N 1 2 294.380 0.412 50 0 CCAALO CCOC(=O)C1=C(Cn2cc[nH+]c2)NC(=O)N[C@H]1CC ZINC000029594192 348113184 /nfs/dbraw/zinc/11/31/84/348113184.db2.gz XWQRFXZGZVFSRZ-VIFPVBQESA-N 1 2 278.312 0.792 50 0 CCAALO COCC(=O)NCC[NH+]1CCN(c2ccccc2F)CC1 ZINC000038590529 348227926 /nfs/dbraw/zinc/22/79/26/348227926.db2.gz CQKZJLBVLVLQFI-UHFFFAOYSA-N 1 2 295.358 0.710 50 0 CCAALO C[C@@H](C[NH+]1CCOCC1)NC(=O)N(C)Cc1cnn(C)c1 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ZINC000069489368 348847987 /nfs/dbraw/zinc/84/79/87/348847987.db2.gz GSDCUSHCLSFKLM-QWHCGFSZSA-N 1 2 292.383 0.725 50 0 CCAALO C[NH+]1CCN(C(=O)c2ccc(Cn3cccn3)o2)CC1 ZINC000069369396 348842889 /nfs/dbraw/zinc/84/28/89/348842889.db2.gz QTVKYTBBFPLBKP-UHFFFAOYSA-N 1 2 274.324 0.912 50 0 CCAALO CCN1CCN(C2CC[NH+]([C@H]3C[C@@H](C)OC3=O)CC2)C1=O ZINC000069517873 348850407 /nfs/dbraw/zinc/85/04/07/348850407.db2.gz UJSBQGFMMKPFAF-YPMHNXCESA-N 1 2 295.383 0.912 50 0 CCAALO O=C(NCc1cc[nH+]c(N2CCCC2)c1)[C@H]1CCC(=O)N1 ZINC000069626519 348855643 /nfs/dbraw/zinc/85/56/43/348855643.db2.gz HBDWZIRCVIDVJK-GFCCVEGCSA-N 1 2 288.351 0.577 50 0 CCAALO CSCC(=O)N1CCCN(Cc2[nH+]ccn2C)CC1 ZINC000069876310 348864253 /nfs/dbraw/zinc/86/42/53/348864253.db2.gz ORVLGZSOBRYHCS-UHFFFAOYSA-N 1 2 282.413 0.817 50 0 CCAALO C[N@@H+]1CCO[C@@H](CNCc2nc(-c3cccnc3)no2)C1 ZINC000069899264 348865575 /nfs/dbraw/zinc/86/55/75/348865575.db2.gz INUANFMUPKWQNN-LBPRGKRZSA-N 1 2 289.339 0.552 50 0 CCAALO C[N@H+]1CCO[C@@H](CNCc2nc(-c3cccnc3)no2)C1 ZINC000069899264 348865579 /nfs/dbraw/zinc/86/55/79/348865579.db2.gz INUANFMUPKWQNN-LBPRGKRZSA-N 1 2 289.339 0.552 50 0 CCAALO CN1CCO[C@@H](C[NH2+]Cc2nc(-c3cccnc3)no2)C1 ZINC000069899264 348865583 /nfs/dbraw/zinc/86/55/83/348865583.db2.gz INUANFMUPKWQNN-LBPRGKRZSA-N 1 2 289.339 0.552 50 0 CCAALO CC(C)S(=O)(=O)CC(=O)N1CCC[C@H](n2cc[nH+]c2)C1 ZINC000069952097 348867675 /nfs/dbraw/zinc/86/76/75/348867675.db2.gz BGZXRBILDVJXJR-LBPRGKRZSA-N 1 2 299.396 0.870 50 0 CCAALO C[C@H]1C[C@@H]([NH+]2CCC(N3CCN(C)C3=O)CC2)C(=O)O1 ZINC000075131527 349024357 /nfs/dbraw/zinc/02/43/57/349024357.db2.gz QJYDWJAAMFLFPH-CMPLNLGQSA-N 1 2 281.356 0.522 50 0 CCAALO C[C@@H]1C[C@H]([NH+]2CCC(N3CCN(C)C3=O)CC2)C(=O)O1 ZINC000075131520 349024361 /nfs/dbraw/zinc/02/43/61/349024361.db2.gz QJYDWJAAMFLFPH-PWSUYJOCSA-N 1 2 281.356 0.522 50 0 CCAALO O=C(NCCCn1cc[nH+]c1)c1nnn(-c2ccccc2)n1 ZINC000075163294 349025668 /nfs/dbraw/zinc/02/56/68/349025668.db2.gz JRVIYOAGDABAED-UHFFFAOYSA-N 1 2 297.322 0.679 50 0 CCAALO Cc1nsc(N2CCC[N@H+](CC(=O)NC3CC3)CC2)n1 ZINC000075967772 349061180 /nfs/dbraw/zinc/06/11/80/349061180.db2.gz UKCKXZMOOTYQLO-UHFFFAOYSA-N 1 2 295.412 0.637 50 0 CCAALO Cc1nsc(N2CCC[N@@H+](CC(=O)NC3CC3)CC2)n1 ZINC000075967772 349061182 /nfs/dbraw/zinc/06/11/82/349061182.db2.gz UKCKXZMOOTYQLO-UHFFFAOYSA-N 1 2 295.412 0.637 50 0 CCAALO CCn1nc2c(cc1=O)C[N@H+]([C@@H]1C[C@H](C)OC1=O)CC2 ZINC000078615562 349146652 /nfs/dbraw/zinc/14/66/52/349146652.db2.gz SBIWKYAUNJRBLV-JOYOIKCWSA-N 1 2 277.324 0.325 50 0 CCAALO CCn1nc2c(cc1=O)C[N@@H+]([C@@H]1C[C@H](C)OC1=O)CC2 ZINC000078615562 349146654 /nfs/dbraw/zinc/14/66/54/349146654.db2.gz SBIWKYAUNJRBLV-JOYOIKCWSA-N 1 2 277.324 0.325 50 0 CCAALO CC(C)N1C(=O)N[C@]2(CC[N@H+](Cc3ccon3)C2)C1=O ZINC000084597410 349323910 /nfs/dbraw/zinc/32/39/10/349323910.db2.gz NWVCLPPFGDVMIN-ZDUSSCGKSA-N 1 2 278.312 0.579 50 0 CCAALO CC(C)N1C(=O)N[C@]2(CC[N@@H+](Cc3ccon3)C2)C1=O ZINC000084597410 349323912 /nfs/dbraw/zinc/32/39/12/349323912.db2.gz NWVCLPPFGDVMIN-ZDUSSCGKSA-N 1 2 278.312 0.579 50 0 CCAALO C[C@@H](C(=O)NCC(F)(F)F)[N@H+](C)Cc1cnccn1 ZINC000089478463 349390820 /nfs/dbraw/zinc/39/08/20/349390820.db2.gz CNMIOFUHAZIUFF-QMMMGPOBSA-N 1 2 276.262 0.975 50 0 CCAALO C[C@@H](C(=O)NCC(F)(F)F)[N@@H+](C)Cc1cnccn1 ZINC000089478463 349390824 /nfs/dbraw/zinc/39/08/24/349390824.db2.gz CNMIOFUHAZIUFF-QMMMGPOBSA-N 1 2 276.262 0.975 50 0 CCAALO CC(C)(C)[N@H+](CC(N)=O)CC(=O)NCC(F)(F)F ZINC000089643052 349397155 /nfs/dbraw/zinc/39/71/55/349397155.db2.gz NUEIRHAIGCYPHV-UHFFFAOYSA-N 1 2 269.267 0.251 50 0 CCAALO CC(C)(C)[N@@H+](CC(N)=O)CC(=O)NCC(F)(F)F ZINC000089643052 349397159 /nfs/dbraw/zinc/39/71/59/349397159.db2.gz NUEIRHAIGCYPHV-UHFFFAOYSA-N 1 2 269.267 0.251 50 0 CCAALO C[C@H](Cn1cccn1)NC(=O)NCCn1cc[nH+]c1 ZINC000089904400 349411950 /nfs/dbraw/zinc/41/19/50/349411950.db2.gz YNUOCEUWVHPSAW-LLVKDONJSA-N 1 2 262.317 0.468 50 0 CCAALO C[C@@H](C(=O)NC1CC1)N1CC[NH+](Cc2cncs2)CC1 ZINC000123301721 350073830 /nfs/dbraw/zinc/07/38/30/350073830.db2.gz PFDPMKXPWRKJGY-NSHDSACASA-N 1 2 294.424 0.928 50 0 CCAALO COC(=O)NCC(=O)N1CCC[C@@H](Cn2cc[nH+]c2)C1 ZINC000091665121 180221337 /nfs/dbraw/zinc/22/13/37/180221337.db2.gz CUCJYHJUADPQSE-NSHDSACASA-N 1 2 280.328 0.478 50 0 CCAALO CCc1nc([C@H]2CCC[N@@H+]2C[C@@H](O)COC)no1 ZINC000106911249 186150053 /nfs/dbraw/zinc/15/00/53/186150053.db2.gz BYBLZKLZWUOFHA-NXEZZACHSA-N 1 2 255.318 0.776 50 0 CCAALO CCc1nc([C@H]2CCC[N@H+]2C[C@@H](O)COC)no1 ZINC000106911249 186150055 /nfs/dbraw/zinc/15/00/55/186150055.db2.gz BYBLZKLZWUOFHA-NXEZZACHSA-N 1 2 255.318 0.776 50 0 CCAALO C[N@H+](Cc1nc(-c2ccco2)no1)CC(C)(CO)CO ZINC000157526692 350646051 /nfs/dbraw/zinc/64/60/51/350646051.db2.gz CDOJKGIRRULFIQ-UHFFFAOYSA-N 1 2 281.312 0.752 50 0 CCAALO C[N@@H+](Cc1nc(-c2ccco2)no1)CC(C)(CO)CO ZINC000157526692 350646054 /nfs/dbraw/zinc/64/60/54/350646054.db2.gz CDOJKGIRRULFIQ-UHFFFAOYSA-N 1 2 281.312 0.752 50 0 CCAALO COC(C[N@@H+]1CCO[C@](C)(c2cnn(C)c2)C1)OC ZINC000161573522 350724813 /nfs/dbraw/zinc/72/48/13/350724813.db2.gz YHWKOYVUKINIMZ-ZDUSSCGKSA-N 1 2 269.345 0.586 50 0 CCAALO COC(C[N@H+]1CCO[C@](C)(c2cnn(C)c2)C1)OC ZINC000161573522 350724817 /nfs/dbraw/zinc/72/48/17/350724817.db2.gz YHWKOYVUKINIMZ-ZDUSSCGKSA-N 1 2 269.345 0.586 50 0 CCAALO CCOC(=O)C1([NH3+])CN(C(=O)OCc2ccccc2)C1 ZINC000169805657 350841002 /nfs/dbraw/zinc/84/10/02/350841002.db2.gz DTJQQAMSJAVYLK-UHFFFAOYSA-N 1 2 278.308 0.899 50 0 CCAALO O=C(NCC[NH+]1Cc2ccccc2C1)[C@H]1COCCO1 ZINC000170597051 350846731 /nfs/dbraw/zinc/84/67/31/350846731.db2.gz JJQJLOOQEPBPAR-CQSZACIVSA-N 1 2 276.336 0.534 50 0 CCAALO CC[C@H](C(=O)[O-])[N@@H+]1CCC[C@H](C[NH+]2CCOCC2)C1 ZINC000191431225 351757580 /nfs/dbraw/zinc/75/75/80/351757580.db2.gz GBPIJHBJWYMBBY-CHWSQXEVSA-N 1 2 270.373 0.894 50 0 CCAALO CC[C@H](C(=O)[O-])[N@H+]1CCC[C@H](C[NH+]2CCOCC2)C1 ZINC000191431225 351757584 /nfs/dbraw/zinc/75/75/84/351757584.db2.gz GBPIJHBJWYMBBY-CHWSQXEVSA-N 1 2 270.373 0.894 50 0 CCAALO CC(=O)N[C@@H](C(=O)NCc1[nH]cc(C)[nH+]1)C(C)C ZINC000215473760 351935517 /nfs/dbraw/zinc/93/55/17/351935517.db2.gz UAQNLYAPYIXAQF-LLVKDONJSA-N 1 2 252.318 0.495 50 0 CCAALO C[N@@H+]1CCN(C(=O)c2cc(Cl)ccc2O)C[C@H]1CO ZINC000215886431 351938912 /nfs/dbraw/zinc/93/89/12/351938912.db2.gz HSHJDGPFPWFCBI-JTQLQIEISA-N 1 2 284.743 0.794 50 0 CCAALO C[N@H+]1CCN(C(=O)c2cc(Cl)ccc2O)C[C@H]1CO ZINC000215886431 351938914 /nfs/dbraw/zinc/93/89/14/351938914.db2.gz HSHJDGPFPWFCBI-JTQLQIEISA-N 1 2 284.743 0.794 50 0 CCAALO CSCC[C@H](O)C(=O)NCC1(Cn2cc[nH+]c2)CC1 ZINC000220307654 351972701 /nfs/dbraw/zinc/97/27/01/351972701.db2.gz NKYUEOABJDCTKA-NSHDSACASA-N 1 2 283.397 0.894 50 0 CCAALO NC(=O)NCC(=O)NCc1ccccc1-n1cc[nH+]c1 ZINC000221161477 351976491 /nfs/dbraw/zinc/97/64/91/351976491.db2.gz YAEXEMPHVLLHPU-UHFFFAOYSA-N 1 2 273.296 0.157 50 0 CCAALO C[C@@H]1C[C@H]([N@@H+]2CCC[C@@H](c3cc(C(N)=O)[nH]n3)C2)C(=O)O1 ZINC000229830551 352096696 /nfs/dbraw/zinc/09/66/96/352096696.db2.gz AJOWCBWPDYLUGJ-LNLATYFQSA-N 1 2 292.339 0.392 50 0 CCAALO C[C@@H]1C[C@H]([N@H+]2CCC[C@@H](c3cc(C(N)=O)[nH]n3)C2)C(=O)O1 ZINC000229830551 352096697 /nfs/dbraw/zinc/09/66/97/352096697.db2.gz AJOWCBWPDYLUGJ-LNLATYFQSA-N 1 2 292.339 0.392 50 0 CCAALO Cc1cc(C[N@H+](C)C[C@@H](O)COC[C@H]2CCCO2)no1 ZINC000247921393 352426594 /nfs/dbraw/zinc/42/65/94/352426594.db2.gz NVVWOHLFDIIPGC-ZIAGYGMSSA-N 1 2 284.356 0.971 50 0 CCAALO Cc1cc(C[N@@H+](C)C[C@@H](O)COC[C@H]2CCCO2)no1 ZINC000247921393 352426597 /nfs/dbraw/zinc/42/65/97/352426597.db2.gz NVVWOHLFDIIPGC-ZIAGYGMSSA-N 1 2 284.356 0.971 50 0 CCAALO Cc1cnn(C[C@@H]2C[N@H+](C[C@@H](O)C(F)(F)F)CCO2)c1 ZINC000248549717 352445140 /nfs/dbraw/zinc/44/51/40/352445140.db2.gz FZTAAIZCGYBDNQ-WDEREUQCSA-N 1 2 293.289 0.816 50 0 CCAALO Cc1cnn(C[C@@H]2C[N@@H+](C[C@@H](O)C(F)(F)F)CCO2)c1 ZINC000248549717 352445158 /nfs/dbraw/zinc/44/51/58/352445158.db2.gz FZTAAIZCGYBDNQ-WDEREUQCSA-N 1 2 293.289 0.816 50 0 CCAALO COc1cc[nH+]c(CN2CCN(c3nc[nH]n3)CC2)c1 ZINC000252501315 352517315 /nfs/dbraw/zinc/51/73/15/352517315.db2.gz UDWPIEADSPPYIM-UHFFFAOYSA-N 1 2 274.328 0.531 50 0 CCAALO COc1ccnc(C[NH+]2CCN(c3nc[nH]n3)CC2)c1 ZINC000252501315 352517318 /nfs/dbraw/zinc/51/73/18/352517318.db2.gz UDWPIEADSPPYIM-UHFFFAOYSA-N 1 2 274.328 0.531 50 0 CCAALO C[NH+]1CCN(C(=O)[C@@H]2CC(c3ccccc3)=NO2)CC1 ZINC000034855695 282906040 /nfs/dbraw/zinc/90/60/40/282906040.db2.gz RHHSZIINTDPSJU-AWEZNQCLSA-N 1 2 273.336 0.954 50 0 CCAALO COC(=O)[C@@H]1C[C@@H](NC(=O)Cc2ccc(F)cc2)C[NH2+]1 ZINC000299775929 354050393 /nfs/dbraw/zinc/05/03/93/354050393.db2.gz LLYVKVBBPZAXKN-NEPJUHHUSA-N 1 2 280.299 0.388 50 0 CCAALO CN(Cc1nnnn1CC(F)(F)F)Cc1[nH+]ccn1C ZINC000331176452 354478818 /nfs/dbraw/zinc/47/88/18/354478818.db2.gz KCJJMHKTFDGSNO-UHFFFAOYSA-N 1 2 289.265 0.601 50 0 CCAALO O=C(N[C@H]1C[C@@H](O)C1)[C@@H]1COCC[N@@H+]1C1CCCC1 ZINC000334009355 354832687 /nfs/dbraw/zinc/83/26/87/354832687.db2.gz VFUBFNCWFFWMEE-UHTWSYAYSA-N 1 2 268.357 0.269 50 0 CCAALO O=C(N[C@H]1C[C@@H](O)C1)[C@@H]1COCC[N@H+]1C1CCCC1 ZINC000334009355 354832689 /nfs/dbraw/zinc/83/26/89/354832689.db2.gz VFUBFNCWFFWMEE-UHTWSYAYSA-N 1 2 268.357 0.269 50 0 CCAALO COCCn1nnc2c1CC[N@H+](C[C@@H]1CC[C@@H](C)O1)C2 ZINC000328801082 202063001 /nfs/dbraw/zinc/06/30/01/202063001.db2.gz ZASRKBLLHIVQIL-NEPJUHHUSA-N 1 2 280.372 0.850 50 0 CCAALO COCCn1nnc2c1CC[N@@H+](C[C@@H]1CC[C@@H](C)O1)C2 ZINC000328801082 202063005 /nfs/dbraw/zinc/06/30/05/202063005.db2.gz ZASRKBLLHIVQIL-NEPJUHHUSA-N 1 2 280.372 0.850 50 0 CCAALO C[N@@H+]1CCN(C(=O)c2noc3c2CCCC3)C[C@H]1CO ZINC000585134062 359250229 /nfs/dbraw/zinc/25/02/29/359250229.db2.gz CEOZONPCQXHGGT-JTQLQIEISA-N 1 2 279.340 0.302 50 0 CCAALO C[N@H+]1CCN(C(=O)c2noc3c2CCCC3)C[C@H]1CO ZINC000585134062 359250235 /nfs/dbraw/zinc/25/02/35/359250235.db2.gz CEOZONPCQXHGGT-JTQLQIEISA-N 1 2 279.340 0.302 50 0 CCAALO CNC(=O)[C@@]1(COC)CCCN1Cc1[nH]cc(C)[nH+]1 ZINC000628320567 369241429 /nfs/dbraw/zinc/24/14/29/369241429.db2.gz RPQRMTVDRLRNCG-ZDUSSCGKSA-N 1 2 266.345 0.445 50 0 CCAALO C[C@@H](c1cccnc1)N1CC[NH+]([C@H]2CCN(C)C2=O)CC1 ZINC000076040321 296242218 /nfs/dbraw/zinc/24/22/18/296242218.db2.gz ZKIMIHYUXUUXEH-ZFWWWQNUSA-N 1 2 288.395 0.991 50 0 CCAALO C[C@@H](c1cccnc1)[NH+]1CCN([C@H]2CCN(C)C2=O)CC1 ZINC000076040321 296242219 /nfs/dbraw/zinc/24/22/19/296242219.db2.gz ZKIMIHYUXUUXEH-ZFWWWQNUSA-N 1 2 288.395 0.991 50 0 CCAALO C(Cc1nc([C@@H]2CCOC2)no1)C[NH+]1CCOCC1 ZINC000096151515 256884356 /nfs/dbraw/zinc/88/43/56/256884356.db2.gz HFVVCTMMDQFUQM-LLVKDONJSA-N 1 2 267.329 0.838 50 0 CCAALO CCCC[N@H+](CC(N)=O)CC(=O)N1CCC[C@@H](C)C1 ZINC000048047923 388885838 /nfs/dbraw/zinc/88/58/38/388885838.db2.gz NKFJPGVPMBYVSE-GFCCVEGCSA-N 1 2 269.389 0.832 50 0 CCAALO CCCC[N@@H+](CC(N)=O)CC(=O)N1CCC[C@@H](C)C1 ZINC000048047923 388885839 /nfs/dbraw/zinc/88/58/39/388885839.db2.gz NKFJPGVPMBYVSE-GFCCVEGCSA-N 1 2 269.389 0.832 50 0 CCAALO CC(=O)N[C@H]1CCC[N@@H+]([C@H](C(N)=O)c2ccccc2)C1 ZINC000048577336 388893354 /nfs/dbraw/zinc/89/33/54/388893354.db2.gz QLCUVAGQDXXBEF-KBPBESRZSA-N 1 2 275.352 0.814 50 0 CCAALO CC(=O)N[C@H]1CCC[N@H+]([C@H](C(N)=O)c2ccccc2)C1 ZINC000048577336 388893358 /nfs/dbraw/zinc/89/33/58/388893358.db2.gz QLCUVAGQDXXBEF-KBPBESRZSA-N 1 2 275.352 0.814 50 0 CCAALO CC(=O)N[C@@H]1CCN(c2[nH+]cnc3c2c(C)nn3C)C1 ZINC000072433613 388963279 /nfs/dbraw/zinc/96/32/79/388963279.db2.gz BJZYIKJDZQXCFP-SNVBAGLBSA-N 1 2 274.328 0.387 50 0 CCAALO COC(=O)[C@H]1C[N@H+](Cc2cccnc2)C[C@@H](C)O1 ZINC000089496952 389016909 /nfs/dbraw/zinc/01/69/09/389016909.db2.gz YWULZLMHBHKTFA-ZYHUDNBSSA-N 1 2 250.298 0.844 50 0 CCAALO COC(=O)[C@H]1C[N@@H+](Cc2cccnc2)C[C@@H](C)O1 ZINC000089496952 389016910 /nfs/dbraw/zinc/01/69/10/389016910.db2.gz YWULZLMHBHKTFA-ZYHUDNBSSA-N 1 2 250.298 0.844 50 0 CCAALO C[C@H]1[C@H](C)S(=O)(=O)CCN1C(=O)CCCn1cc[nH+]c1 ZINC000096412801 389060444 /nfs/dbraw/zinc/06/04/44/389060444.db2.gz ONFJYHZBPDLIRT-RYUDHWBXSA-N 1 2 299.396 0.697 50 0 CCAALO CC1(C)COCC[N@@H+]1CCNC(=O)Cc1ccon1 ZINC000330945181 389259738 /nfs/dbraw/zinc/25/97/38/389259738.db2.gz GTYMWJVUVOLPBE-UHFFFAOYSA-N 1 2 267.329 0.444 50 0 CCAALO CC1(C)COCC[N@H+]1CCNC(=O)Cc1ccon1 ZINC000330945181 389259741 /nfs/dbraw/zinc/25/97/41/389259741.db2.gz GTYMWJVUVOLPBE-UHFFFAOYSA-N 1 2 267.329 0.444 50 0 CCAALO COCCn1c[nH+]cc1CNC(=O)[C@@H](C)n1cccn1 ZINC000426439009 389667838 /nfs/dbraw/zinc/66/78/38/389667838.db2.gz SADJSNRVRDZPMA-LLVKDONJSA-N 1 2 277.328 0.603 50 0 CCAALO CC(C)C(=O)N[C@@H]1CC[N@H+](Cc2cscn2)C[C@H]1O ZINC000426510516 389671186 /nfs/dbraw/zinc/67/11/86/389671186.db2.gz XAKGCCOQDYVRMW-VXGBXAGGSA-N 1 2 283.397 0.851 50 0 CCAALO CC(C)C(=O)N[C@@H]1CC[N@@H+](Cc2cscn2)C[C@H]1O ZINC000426510516 389671190 /nfs/dbraw/zinc/67/11/90/389671190.db2.gz XAKGCCOQDYVRMW-VXGBXAGGSA-N 1 2 283.397 0.851 50 0 CCAALO COc1ccccc1NC(=O)C[C@H]1[NH2+]CCNC1=O ZINC000000537158 169664243 /nfs/dbraw/zinc/66/42/43/169664243.db2.gz JNANEAQYBBOYRS-SNVBAGLBSA-N 1 2 263.297 0.112 50 0 CCAALO Cc1nc(N(C)C)nc(NCc2ccnc(N(C)C)n2)[nH+]1 ZINC000095463004 184993774 /nfs/dbraw/zinc/99/37/74/184993774.db2.gz JKRMBDNTHWHKGL-UHFFFAOYSA-N 1 2 288.359 0.714 50 0 CCAALO Cc1nc(NCc2ccnc(N(C)C)n2)nc(N(C)C)[nH+]1 ZINC000095463004 184993776 /nfs/dbraw/zinc/99/37/76/184993776.db2.gz JKRMBDNTHWHKGL-UHFFFAOYSA-N 1 2 288.359 0.714 50 0 CCAALO COCCN1CCC[N@H+](Cc2cncs2)CC1=O ZINC000191701510 533342126 /nfs/dbraw/zinc/34/21/26/533342126.db2.gz BRTMNQDPOPWENM-UHFFFAOYSA-N 1 2 269.370 0.824 50 0 CCAALO COCCN1CCC[N@@H+](Cc2cncs2)CC1=O ZINC000191701510 533342133 /nfs/dbraw/zinc/34/21/33/533342133.db2.gz BRTMNQDPOPWENM-UHFFFAOYSA-N 1 2 269.370 0.824 50 0 CCAALO CC(=O)NCCNc1cc([C@@H]2CCOC2)[nH+]c(C)n1 ZINC000426444857 411819593 /nfs/dbraw/zinc/81/95/93/411819593.db2.gz CKKKYPSNPJICOY-LLVKDONJSA-N 1 2 264.329 0.837 50 0 CCAALO CCCc1cncnc1NC[C@@H]1C[N@H+](C)CCO1 ZINC000584892003 411834099 /nfs/dbraw/zinc/83/40/99/411834099.db2.gz YWVMSQJMSPLHOK-GFCCVEGCSA-N 1 2 250.346 1.172 50 0 CCAALO CCCc1cncnc1NC[C@@H]1C[N@@H+](C)CCO1 ZINC000584892003 411834105 /nfs/dbraw/zinc/83/41/05/411834105.db2.gz YWVMSQJMSPLHOK-GFCCVEGCSA-N 1 2 250.346 1.172 50 0 CCAALO CC[C@@H](Cn1cc[nH+]c1)NC(=O)C1=NN(C)C(=O)CC1 ZINC000020204599 171069792 /nfs/dbraw/zinc/06/97/92/171069792.db2.gz AIKYRIQGMTZAOW-JTQLQIEISA-N 1 2 277.328 0.386 50 0 CCAALO COC(=O)c1ccc(O[C@@H]2C[NH2+][C@H](C(=O)OC)C2)cc1 ZINC000039954780 174178649 /nfs/dbraw/zinc/17/86/49/174178649.db2.gz NFHVMLWHEWXFID-RYUDHWBXSA-N 1 2 279.292 0.756 50 0 CCAALO COC(=O)CCCNC(=O)C[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000040465989 174275017 /nfs/dbraw/zinc/27/50/17/174275017.db2.gz LPTUMVHZDNDTDT-PHIMTYICSA-N 1 2 272.345 0.165 50 0 CCAALO COC(=O)CCCNC(=O)C[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000040465989 174275018 /nfs/dbraw/zinc/27/50/18/174275018.db2.gz LPTUMVHZDNDTDT-PHIMTYICSA-N 1 2 272.345 0.165 50 0 CCAALO CCCNC(=O)CN1CC[NH+](Cc2c(C)noc2C)CC1 ZINC000040465896 174275027 /nfs/dbraw/zinc/27/50/27/174275027.db2.gz WAAIUSAVJBMKAW-UHFFFAOYSA-N 1 2 294.399 0.935 50 0 CCAALO CCOC(=O)[C@@]1(C)[C@H]([NH+](C)C)C(C)(C)S1(=O)=O ZINC000045028141 175293323 /nfs/dbraw/zinc/29/33/23/175293323.db2.gz HRHZNGNCDIBWTD-LDYMZIIASA-N 1 2 263.359 0.445 50 0 CCAALO C[N@H+](C[C@@H]1CCCN1c1cccnn1)[C@@H]1CCOC1=O ZINC000071859989 176279897 /nfs/dbraw/zinc/27/98/97/176279897.db2.gz RVORIALHOBTNHJ-NWDGAFQWSA-N 1 2 276.340 0.693 50 0 CCAALO C[N@@H+](C[C@@H]1CCCN1c1cccnn1)[C@@H]1CCOC1=O ZINC000071859989 176279898 /nfs/dbraw/zinc/27/98/98/176279898.db2.gz RVORIALHOBTNHJ-NWDGAFQWSA-N 1 2 276.340 0.693 50 0 CCAALO CC(C)COC(=O)N1CCN(CC[NH+]2CCOCC2)CC1 ZINC000071897004 176291914 /nfs/dbraw/zinc/29/19/14/176291914.db2.gz TUKKJGSSGRMZQG-UHFFFAOYSA-N 1 2 299.415 0.729 50 0 CCAALO CC(C)COC(=O)N1CC[NH+](CCN2CCOCC2)CC1 ZINC000071897004 176291916 /nfs/dbraw/zinc/29/19/16/176291916.db2.gz TUKKJGSSGRMZQG-UHFFFAOYSA-N 1 2 299.415 0.729 50 0 CCAALO CC[N@@H+]1CCC[C@H](c2nccn2CCc2n[nH]c(=O)[nH]2)C1 ZINC000072121633 176320338 /nfs/dbraw/zinc/32/03/38/176320338.db2.gz PXNFSZANGNZHMK-NSHDSACASA-N 1 2 290.371 0.737 50 0 CCAALO CC[N@H+]1CCC[C@H](c2nccn2CCc2n[nH]c(=O)[nH]2)C1 ZINC000072121633 176320341 /nfs/dbraw/zinc/32/03/41/176320341.db2.gz PXNFSZANGNZHMK-NSHDSACASA-N 1 2 290.371 0.737 50 0 CCAALO CCc1nc([C@@H]2CCC[N@@H+]2CCCS(N)(=O)=O)no1 ZINC000072273961 176355378 /nfs/dbraw/zinc/35/53/78/176355378.db2.gz GHMXVVIHAYASCJ-VIFPVBQESA-N 1 2 288.373 0.448 50 0 CCAALO CCc1nc([C@@H]2CCC[N@H+]2CCCS(N)(=O)=O)no1 ZINC000072273961 176355379 /nfs/dbraw/zinc/35/53/79/176355379.db2.gz GHMXVVIHAYASCJ-VIFPVBQESA-N 1 2 288.373 0.448 50 0 CCAALO CC1=C(C(N)=O)[C@H](c2ccccc2)N2NC=NC2=[NH+]1 ZINC000001467357 281658847 /nfs/dbraw/zinc/65/88/47/281658847.db2.gz VWNNXTBZONYBMD-NSHDSACASA-N 1 2 255.281 0.705 50 0 CCAALO C[N@@H+]1CCO[C@@H](CNC(=O)c2nc3cccnc3[nH]2)C1 ZINC000534592706 328318623 /nfs/dbraw/zinc/31/86/23/328318623.db2.gz OWWSHGJRCGWJSU-VIFPVBQESA-N 1 2 275.312 0.018 50 0 CCAALO C[N@H+]1CCO[C@@H](CNC(=O)c2nc3cccnc3[nH]2)C1 ZINC000534592706 328318624 /nfs/dbraw/zinc/31/86/24/328318624.db2.gz OWWSHGJRCGWJSU-VIFPVBQESA-N 1 2 275.312 0.018 50 0 CCAALO CC[C@H](CN=c1nc(N(C)C)[nH]s1)[NH+]1CCOCC1 ZINC000534662458 328350241 /nfs/dbraw/zinc/35/02/41/328350241.db2.gz JDYPFNNJWPGJFJ-SNVBAGLBSA-N 1 2 285.417 0.549 50 0 CCAALO O=C(NCCCn1cc[nH+]c1)[C@H]1CC(=O)N(CC2CC2)C1 ZINC000046116103 326947982 /nfs/dbraw/zinc/94/79/82/326947982.db2.gz FUDUIWFLCFMJTP-ZDUSSCGKSA-N 1 2 290.367 0.648 50 0 CCAALO COC(=O)N[C@@H](C)C(=O)NCC1(Cn2cc[nH+]c2)CC1 ZINC000220678169 534151093 /nfs/dbraw/zinc/15/10/93/534151093.db2.gz NSQLFRMZXYSJKQ-JTQLQIEISA-N 1 2 280.328 0.524 50 0 CCAALO CCN(CC)c1[nH+]cccc1CNC(=O)Cn1cnnn1 ZINC000012302770 520936482 /nfs/dbraw/zinc/93/64/82/520936482.db2.gz OPRRSJHFMKMWSP-UHFFFAOYSA-N 1 2 289.343 0.231 50 0 CCAALO O=C1N(CC2CCC2)CCC[C@]1(O)C[NH2+]Cc1ccon1 ZINC000012200673 527038238 /nfs/dbraw/zinc/03/82/38/527038238.db2.gz BYPSTKVQSIZARO-HNNXBMFYSA-N 1 2 293.367 0.918 50 0 CCAALO Cc1noc(C[NH+]2CCC3(CC2)CN(C)C(=O)CO3)n1 ZINC000670453309 545236038 /nfs/dbraw/zinc/23/60/38/545236038.db2.gz RIFACBRAFONIGR-UHFFFAOYSA-N 1 2 280.328 0.201 50 0 CCAALO O=C(C[N@H+]1C[C@@H](O)C[C@H]1CO)Nc1ccc(Cl)cn1 ZINC000186508857 639471919 /nfs/dbraw/zinc/47/19/19/639471919.db2.gz ZQHLYQLOFYFKJB-UWVGGRQHSA-N 1 2 285.731 0.101 50 0 CCAALO O=C(C[N@@H+]1C[C@@H](O)C[C@H]1CO)Nc1ccc(Cl)cn1 ZINC000186508857 639471924 /nfs/dbraw/zinc/47/19/24/639471924.db2.gz ZQHLYQLOFYFKJB-UWVGGRQHSA-N 1 2 285.731 0.101 50 0 CCAALO CN(Cc1[nH+]ccn1C)C(=O)NC[C@H]1CCCO1 ZINC000092760072 349504514 /nfs/dbraw/zinc/50/45/14/349504514.db2.gz CKRSHQLDRZEGIZ-SNVBAGLBSA-N 1 2 252.318 0.741 50 0 CCAALO Cc1nc(CN(C)[C@@H]2CC[N@@H+]([C@@H]3CCOC3=O)C2)no1 ZINC000095402256 349608090 /nfs/dbraw/zinc/60/80/90/349608090.db2.gz RHYAIMOYUQYIFK-GHMZBOCLSA-N 1 2 280.328 0.200 50 0 CCAALO Cc1nc(CN(C)[C@@H]2CC[N@H+]([C@@H]3CCOC3=O)C2)no1 ZINC000095402256 349608093 /nfs/dbraw/zinc/60/80/93/349608093.db2.gz RHYAIMOYUQYIFK-GHMZBOCLSA-N 1 2 280.328 0.200 50 0 CCAALO Cc1ccc(N2CCC[C@H]([NH2+][C@H]3CCOC3=O)C2)nn1 ZINC000106774485 349732208 /nfs/dbraw/zinc/73/22/08/349732208.db2.gz AVQSKTUWTDPKJN-RYUDHWBXSA-N 1 2 276.340 0.659 50 0 CCAALO COCCNC(=O)N[C@H]1CCN(c2cccc[nH+]2)C1 ZINC000126377372 187236083 /nfs/dbraw/zinc/23/60/83/187236083.db2.gz LIGGAZGVEHNZGO-NSHDSACASA-N 1 2 264.329 0.606 50 0 CCAALO O=C(C[N@H+]1CC[C@H](O)C1)N1CC(=O)Nc2ccccc21 ZINC000114470241 349831804 /nfs/dbraw/zinc/83/18/04/349831804.db2.gz LQPBDISTQIFOAV-JTQLQIEISA-N 1 2 275.308 0.038 50 0 CCAALO O=C(C[N@@H+]1CC[C@H](O)C1)N1CC(=O)Nc2ccccc21 ZINC000114470241 349831807 /nfs/dbraw/zinc/83/18/07/349831807.db2.gz LQPBDISTQIFOAV-JTQLQIEISA-N 1 2 275.308 0.038 50 0 CCAALO Cc1[nH+]c(N2CCOCC2)nc(N2CCOCC2)c1C=O ZINC000000327568 347945123 /nfs/dbraw/zinc/94/51/23/347945123.db2.gz VUSNYCUWGWMOJQ-UHFFFAOYSA-N 1 2 292.339 0.271 50 0 CCAALO CN(C)C(=O)[C@@H]1CCC[N@@H+]1CC(=O)NCc1ccco1 ZINC000012799268 348021483 /nfs/dbraw/zinc/02/14/83/348021483.db2.gz XCRTXXFFRWKVQS-LBPRGKRZSA-N 1 2 279.340 0.448 50 0 CCAALO CN(C)C(=O)[C@@H]1CCC[N@H+]1CC(=O)NCc1ccco1 ZINC000012799268 348021488 /nfs/dbraw/zinc/02/14/88/348021488.db2.gz XCRTXXFFRWKVQS-LBPRGKRZSA-N 1 2 279.340 0.448 50 0 CCAALO CC(=O)N1CC[NH+](C[C@H](O)COc2ccccc2)CC1 ZINC000027532424 348100509 /nfs/dbraw/zinc/10/05/09/348100509.db2.gz QTAUZAFZVHVESZ-AWEZNQCLSA-N 1 2 278.352 0.590 50 0 CCAALO C[NH+]1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000036369505 348166616 /nfs/dbraw/zinc/16/66/16/348166616.db2.gz XISZKCFQQNUFOI-UHFFFAOYSA-N 1 2 258.318 0.762 50 0 CCAALO C[C@@H](C(=O)NCc1ccc[nH+]c1N(C)C)S(C)(=O)=O ZINC000040540970 348238085 /nfs/dbraw/zinc/23/80/85/348238085.db2.gz HWEMGZZKKFLJHI-VIFPVBQESA-N 1 2 285.369 0.197 50 0 CCAALO Cn1cc(CCNc2[nH+]cnc3c2cnn3C)cn1 ZINC000042739716 348292403 /nfs/dbraw/zinc/29/24/03/348292403.db2.gz IXMAJTGNBBCYCY-UHFFFAOYSA-N 1 2 257.301 0.751 50 0 CCAALO CC(=O)N[C@@H](C(=O)N[C@@H](C)Cn1cc[nH+]c1)C(C)C ZINC000042510863 348283407 /nfs/dbraw/zinc/28/34/07/348283407.db2.gz GIZHGWMJLCIIMM-CMPLNLGQSA-N 1 2 266.345 0.549 50 0 CCAALO NC(=O)[C@@H](c1ccccc1)[NH+]1CCN(c2ncccn2)CC1 ZINC000044893101 348327225 /nfs/dbraw/zinc/32/72/25/348327225.db2.gz PXXQWUKXJDCTQE-CQSZACIVSA-N 1 2 297.362 0.825 50 0 CCAALO COc1ccc(NC(=O)N[C@@H](C)C[NH+]2CCOCC2)cn1 ZINC000044950793 348330573 /nfs/dbraw/zinc/33/05/73/348330573.db2.gz GXLJWDOTQSEUND-NSHDSACASA-N 1 2 294.355 0.932 50 0 CCAALO C[C@H](CNC(=O)[C@@H](C)n1cccn1)[NH+]1CCOCC1 ZINC000046268379 348354205 /nfs/dbraw/zinc/35/42/05/348354205.db2.gz OWDNASBBKFKZEW-VXGBXAGGSA-N 1 2 266.345 0.281 50 0 CCAALO CN(Cc1cccc(Cl)c1)C(=O)C[N@H+](C)CC(N)=O ZINC000051826632 348496319 /nfs/dbraw/zinc/49/63/19/348496319.db2.gz AHVNDHAPWGMLJH-UHFFFAOYSA-N 1 2 283.759 0.716 50 0 CCAALO CN(Cc1cccc(Cl)c1)C(=O)C[N@@H+](C)CC(N)=O ZINC000051826632 348496325 /nfs/dbraw/zinc/49/63/25/348496325.db2.gz AHVNDHAPWGMLJH-UHFFFAOYSA-N 1 2 283.759 0.716 50 0 CCAALO Cc1cc(C[NH+]2CCC(N3CCNC3=O)CC2)no1 ZINC000052216404 348507283 /nfs/dbraw/zinc/50/72/83/348507283.db2.gz BPILFDAMUNNISC-UHFFFAOYSA-N 1 2 264.329 0.973 50 0 CCAALO O=C(NCCCn1cc[nH+]c1)[C@H]1CC(=O)N(C2CC2)C1 ZINC000055531007 348579320 /nfs/dbraw/zinc/57/93/20/348579320.db2.gz ODPDXPTWEVXHHC-NSHDSACASA-N 1 2 276.340 0.400 50 0 CCAALO CNC(=O)[C@@H](C)[NH+]1CCN(c2cccc(OC)c2)CC1 ZINC000057323241 348607369 /nfs/dbraw/zinc/60/73/69/348607369.db2.gz LWRMMVHZLJGULW-GFCCVEGCSA-N 1 2 277.368 0.952 50 0 CCAALO Cc1noc(C2CC[NH+](CCS(C)(=O)=O)CC2)n1 ZINC000054347680 348553697 /nfs/dbraw/zinc/55/36/97/348553697.db2.gz CZXLKFSBXTXHNV-UHFFFAOYSA-N 1 2 273.358 0.602 50 0 CCAALO C[C@@H](C(=O)NC(N)=O)[N@@H+]1CCc2sccc2C1 ZINC000054670440 348562168 /nfs/dbraw/zinc/56/21/68/348562168.db2.gz MCIKDZNQJCEZBI-ZETCQYMHSA-N 1 2 253.327 0.690 50 0 CCAALO C[C@@H](C(=O)NC(N)=O)[N@H+]1CCc2sccc2C1 ZINC000054670440 348562173 /nfs/dbraw/zinc/56/21/73/348562173.db2.gz MCIKDZNQJCEZBI-ZETCQYMHSA-N 1 2 253.327 0.690 50 0 CCAALO C[C@H](C(=O)NC(N)=O)[N@@H+]1CCc2sccc2C1 ZINC000054670441 348562380 /nfs/dbraw/zinc/56/23/80/348562380.db2.gz MCIKDZNQJCEZBI-SSDOTTSWSA-N 1 2 253.327 0.690 50 0 CCAALO C[C@H](C(=O)NC(N)=O)[N@H+]1CCc2sccc2C1 ZINC000054670441 348562381 /nfs/dbraw/zinc/56/23/81/348562381.db2.gz MCIKDZNQJCEZBI-SSDOTTSWSA-N 1 2 253.327 0.690 50 0 CCAALO C[NH+](C)[C@@H](CNC(=O)CCS(C)(=O)=O)c1ccco1 ZINC000062353361 348667595 /nfs/dbraw/zinc/66/75/95/348667595.db2.gz UWMPFDKIHDLXIK-JTQLQIEISA-N 1 2 288.369 0.433 50 0 CCAALO Cc1cc(=O)n(CC[NH+]2CCOCC2)c(N2CCCC2)n1 ZINC000065307509 348710486 /nfs/dbraw/zinc/71/04/86/348710486.db2.gz DWQYUIZOLCLVDQ-UHFFFAOYSA-N 1 2 292.383 0.484 50 0 CCAALO CCn1ncnc1C[NH+]1CCC(CNC(C)=O)CC1 ZINC000067675248 348781820 /nfs/dbraw/zinc/78/18/20/348781820.db2.gz VJWLQSKWBTUOON-UHFFFAOYSA-N 1 2 265.361 0.646 50 0 CCAALO C[C@H](Nc1[nH+]cnc2c1cnn2C)C(=O)N1CCOCC1 ZINC000069452587 348845990 /nfs/dbraw/zinc/84/59/90/348845990.db2.gz KLXOQTGLKXEDNT-VIFPVBQESA-N 1 2 290.327 0.023 50 0 CCAALO c1ncn(C[C@@H]2CCC[N@H+](Cc3nnnn3C3CC3)C2)n1 ZINC000069628461 348855432 /nfs/dbraw/zinc/85/54/32/348855432.db2.gz AVSSWFBWGCIOPE-LLVKDONJSA-N 1 2 288.359 0.512 50 0 CCAALO c1ncn(C[C@@H]2CCC[N@@H+](Cc3nnnn3C3CC3)C2)n1 ZINC000069628461 348855436 /nfs/dbraw/zinc/85/54/36/348855436.db2.gz AVSSWFBWGCIOPE-LLVKDONJSA-N 1 2 288.359 0.512 50 0 CCAALO COCCNC(=O)C[N@@H+]1CCC[C@@H]1c1cnn(C)c1 ZINC000069703850 348858406 /nfs/dbraw/zinc/85/84/06/348858406.db2.gz JBYXIVQNSOPHBF-GFCCVEGCSA-N 1 2 266.345 0.320 50 0 CCAALO COCCNC(=O)C[N@H+]1CCC[C@@H]1c1cnn(C)c1 ZINC000069703850 348858409 /nfs/dbraw/zinc/85/84/09/348858409.db2.gz JBYXIVQNSOPHBF-GFCCVEGCSA-N 1 2 266.345 0.320 50 0 CCAALO c1nc2n(n1)C[C@@H]([NH2+]Cc1nc(C3CC3)no1)CC2 ZINC000069872104 348864179 /nfs/dbraw/zinc/86/41/79/348864179.db2.gz ISCXGQBZTAZONX-VIFPVBQESA-N 1 2 260.301 0.643 50 0 CCAALO CCNC(=O)C[NH+]1CCN(c2cc(Cl)nc(C)n2)CC1 ZINC000072280415 348918797 /nfs/dbraw/zinc/91/87/97/348918797.db2.gz ARZYUDQQPKGVCZ-UHFFFAOYSA-N 1 2 297.790 0.697 50 0 CCAALO COCCNC(=O)C[NH2+][C@H](C)c1nc(C)cs1 ZINC000080313533 349208379 /nfs/dbraw/zinc/20/83/79/349208379.db2.gz JCCBVPDDOMDCJZ-SECBINFHSA-N 1 2 257.359 0.865 50 0 CCAALO CC(=O)N1CCCN(C(=O)NCCCn2cc[nH+]c2)CC1 ZINC000089930538 179885131 /nfs/dbraw/zinc/88/51/31/179885131.db2.gz NHMXETKRFMGUIO-UHFFFAOYSA-N 1 2 293.371 0.537 50 0 CCAALO COc1cc2c(nn1)CC[N@H+](C[C@@H](O)Cn1cccn1)C2 ZINC000083925435 349312519 /nfs/dbraw/zinc/31/25/19/349312519.db2.gz AOMSAJFZWROHRH-GFCCVEGCSA-N 1 2 289.339 0.101 50 0 CCAALO COc1cc2c(nn1)CC[N@@H+](C[C@@H](O)Cn1cccn1)C2 ZINC000083925435 349312521 /nfs/dbraw/zinc/31/25/21/349312521.db2.gz AOMSAJFZWROHRH-GFCCVEGCSA-N 1 2 289.339 0.101 50 0 CCAALO O=S(=O)(Cc1ccon1)N1CCc2c[nH+]ccc21 ZINC000084015713 349313460 /nfs/dbraw/zinc/31/34/60/349313460.db2.gz XBIODUUVKZIQHC-UHFFFAOYSA-N 1 2 265.294 0.962 50 0 CCAALO NC(=O)[C@H]1C[N@H+](Cc2ccc3c[nH]nc3c2)CCO1 ZINC000126229992 350141958 /nfs/dbraw/zinc/14/19/58/350141958.db2.gz YCSRVKZGJMDRCL-GFCCVEGCSA-N 1 2 260.297 0.249 50 0 CCAALO NC(=O)[C@H]1C[N@@H+](Cc2ccc3c[nH]nc3c2)CCO1 ZINC000126229992 350141960 /nfs/dbraw/zinc/14/19/60/350141960.db2.gz YCSRVKZGJMDRCL-GFCCVEGCSA-N 1 2 260.297 0.249 50 0 CCAALO C[C@H]([NH3+])c1ccc(S(=O)(=O)Nc2nnn(C)n2)cc1 ZINC000127383613 350167879 /nfs/dbraw/zinc/16/78/79/350167879.db2.gz RJIATGDSRLTEKF-ZETCQYMHSA-N 1 2 282.329 0.031 50 0 CCAALO COC(=O)[C@@H]1[C@@H]2CCC[C@@H]2C[N@@H+]1CC(=O)NC1CC1 ZINC000191166835 351749486 /nfs/dbraw/zinc/74/94/86/351749486.db2.gz CQEACCCYZUAHMJ-XWIASGKRSA-N 1 2 266.341 0.539 50 0 CCAALO COC(=O)[C@@H]1[C@@H]2CCC[C@@H]2C[N@H+]1CC(=O)NC1CC1 ZINC000191166835 351749488 /nfs/dbraw/zinc/74/94/88/351749488.db2.gz CQEACCCYZUAHMJ-XWIASGKRSA-N 1 2 266.341 0.539 50 0 CCAALO CC(C)Cn1c[nH+]cc1CNC(=O)CNC(=O)N(C)C ZINC000222471273 351982817 /nfs/dbraw/zinc/98/28/17/351982817.db2.gz PVHDTPPFHVXPGC-UHFFFAOYSA-N 1 2 281.360 0.427 50 0 CCAALO O=C(NCC1(Cn2cc[nH+]c2)CC1)c1c[nH]c(=O)cn1 ZINC000223678105 351989122 /nfs/dbraw/zinc/98/91/22/351989122.db2.gz DTWWBPNRNCUSRZ-UHFFFAOYSA-N 1 2 273.296 0.589 50 0 CCAALO CCc1nc([C@@H]2CCC[N@@H+]2C[C@@H](O)COC)no1 ZINC000229658079 352094877 /nfs/dbraw/zinc/09/48/77/352094877.db2.gz BYBLZKLZWUOFHA-ZJUUUORDSA-N 1 2 255.318 0.776 50 0 CCAALO CCc1nc([C@@H]2CCC[N@H+]2C[C@@H](O)COC)no1 ZINC000229658079 352094879 /nfs/dbraw/zinc/09/48/79/352094879.db2.gz BYBLZKLZWUOFHA-ZJUUUORDSA-N 1 2 255.318 0.776 50 0 CCAALO COCCN(C)c1[nH+]cnc(N(C)C[C@H]2CCCO2)c1N ZINC000247845219 352426337 /nfs/dbraw/zinc/42/63/37/352426337.db2.gz MIHPRZQGVOQMTK-LLVKDONJSA-N 1 2 295.387 0.757 50 0 CCAALO COCCN(C)c1nc[nH+]c(N(C)C[C@H]2CCCO2)c1N ZINC000247845219 352426342 /nfs/dbraw/zinc/42/63/42/352426342.db2.gz MIHPRZQGVOQMTK-LLVKDONJSA-N 1 2 295.387 0.757 50 0 CCAALO Cn1nccc1C(=O)NC[C@H]1Cn2cccc2C[N@@H+]1C ZINC000257181207 352549251 /nfs/dbraw/zinc/54/92/51/352549251.db2.gz MTSIPTVMSXUGPS-LBPRGKRZSA-N 1 2 273.340 0.466 50 0 CCAALO Cn1nccc1C(=O)NC[C@H]1Cn2cccc2C[N@H+]1C ZINC000257181207 352549253 /nfs/dbraw/zinc/54/92/53/352549253.db2.gz MTSIPTVMSXUGPS-LBPRGKRZSA-N 1 2 273.340 0.466 50 0 CCAALO CCCNC(=O)[C@@H](C)[N@@H+]1CCc2c(c(CO)nn2CC)C1 ZINC000252496793 352517685 /nfs/dbraw/zinc/51/76/85/352517685.db2.gz PRUSLXSJIQWDOQ-LLVKDONJSA-N 1 2 294.399 0.668 50 0 CCAALO CCCNC(=O)[C@@H](C)[N@H+]1CCc2c(c(CO)nn2CC)C1 ZINC000252496793 352517687 /nfs/dbraw/zinc/51/76/87/352517687.db2.gz PRUSLXSJIQWDOQ-LLVKDONJSA-N 1 2 294.399 0.668 50 0 CCAALO OCCn1ncc2c1C[N@H+](CCc1ccccn1)C2 ZINC000252508511 352518223 /nfs/dbraw/zinc/51/82/23/352518223.db2.gz XOKWBOAEIPEURS-UHFFFAOYSA-N 1 2 258.325 0.829 50 0 CCAALO OCCn1ncc2c1C[N@@H+](CCc1ccccn1)C2 ZINC000252508511 352518226 /nfs/dbraw/zinc/51/82/26/352518226.db2.gz XOKWBOAEIPEURS-UHFFFAOYSA-N 1 2 258.325 0.829 50 0 CCAALO C[N@@H+]1CCO[C@@H](C(=O)N[C@](C)(CO)C2CCCCC2)C1 ZINC000157823454 188341432 /nfs/dbraw/zinc/34/14/32/188341432.db2.gz ZZVHKXFGRYGACF-UKRRQHHQSA-N 1 2 284.400 0.765 50 0 CCAALO C[N@H+]1CCO[C@@H](C(=O)N[C@](C)(CO)C2CCCCC2)C1 ZINC000157823454 188341433 /nfs/dbraw/zinc/34/14/33/188341433.db2.gz ZZVHKXFGRYGACF-UKRRQHHQSA-N 1 2 284.400 0.765 50 0 CCAALO Cc1c(O)cccc1C(=O)NCCC[N@@H+]1CCNC(=O)C1 ZINC000299765115 354048892 /nfs/dbraw/zinc/04/88/92/354048892.db2.gz WEBSPQZUGLXIIV-UHFFFAOYSA-N 1 2 291.351 0.252 50 0 CCAALO Cc1c(O)cccc1C(=O)NCCC[N@H+]1CCNC(=O)C1 ZINC000299765115 354048894 /nfs/dbraw/zinc/04/88/94/354048894.db2.gz WEBSPQZUGLXIIV-UHFFFAOYSA-N 1 2 291.351 0.252 50 0 CCAALO CC(C)c1cc(N2CC(O)(C(N)=O)C2)nc(C(C)C)[nH+]1 ZINC000585132825 359250444 /nfs/dbraw/zinc/25/04/44/359250444.db2.gz YOSWPIKDAXMIFD-UHFFFAOYSA-N 1 2 278.356 0.760 50 0 CCAALO COC(=O)[C@@H]1C[C@@H](NC(=O)CC2CCCC2)C[NH2+]1 ZINC000299769116 200865487 /nfs/dbraw/zinc/86/54/87/200865487.db2.gz JEMFDUREDYNIGL-MNOVXSKESA-N 1 2 254.330 0.586 50 0 CCAALO C[NH+]1CCN(C(=O)c2ccnc(O[C@H]3CCOC3)c2)CC1 ZINC000184732104 189394349 /nfs/dbraw/zinc/39/43/49/189394349.db2.gz GQIMUMYAVXGQQT-ZDUSSCGKSA-N 1 2 291.351 0.637 50 0 CCAALO CN(C)C(=O)N1CC[NH+](Cc2ccn(C)c(=O)c2)CC1 ZINC000643090733 377714505 /nfs/dbraw/zinc/71/45/05/377714505.db2.gz PUUHEONFJCCCGS-UHFFFAOYSA-N 1 2 278.356 0.185 50 0 CCAALO CC[N@H+](Cc1nncn1C(C)C)[C@H]1COC[C@@H]1O ZINC000252478151 285130857 /nfs/dbraw/zinc/13/08/57/285130857.db2.gz AEKBRJHMRWAORG-QWRGUYRKSA-N 1 2 254.334 0.441 50 0 CCAALO CC[N@@H+](Cc1nncn1C(C)C)[C@H]1COC[C@@H]1O ZINC000252478151 285130858 /nfs/dbraw/zinc/13/08/58/285130858.db2.gz AEKBRJHMRWAORG-QWRGUYRKSA-N 1 2 254.334 0.441 50 0 CCAALO Cc1cc(C)n(-c2nc(N(C)C)[nH+]c(N(C)C)n2)n1 ZINC000000246559 388752143 /nfs/dbraw/zinc/75/21/43/388752143.db2.gz YPTBSTZVTQBWNC-UHFFFAOYSA-N 1 2 261.333 0.806 50 0 CCAALO C[C@@H]1C[N@@H+](CC(=O)NC(=O)NC2CCCC2)C[C@H](C)O1 ZINC000012601241 388787394 /nfs/dbraw/zinc/78/73/94/388787394.db2.gz MKVPDFWAQJEXFX-PHIMTYICSA-N 1 2 283.372 0.864 50 0 CCAALO C[C@@H]1C[N@H+](CC(=O)NC(=O)NC2CCCC2)C[C@H](C)O1 ZINC000012601241 388787397 /nfs/dbraw/zinc/78/73/97/388787397.db2.gz MKVPDFWAQJEXFX-PHIMTYICSA-N 1 2 283.372 0.864 50 0 CCAALO CC[NH+]1CCN(C(=O)[C@@H](C)Sc2nncn2C)CC1 ZINC000049536182 388920921 /nfs/dbraw/zinc/92/09/21/388920921.db2.gz LKCYQRXLLSEFFL-SNVBAGLBSA-N 1 2 283.401 0.460 50 0 CCAALO C[C@@H](c1ccccc1F)[NH+]1CCN(CC(N)=O)CC1 ZINC000051502613 388926399 /nfs/dbraw/zinc/92/63/99/388926399.db2.gz BLZQNVWTLGUXQG-NSHDSACASA-N 1 2 265.332 0.990 50 0 CCAALO Cc1nn(C)c2nc[nH+]c(NCCn3cnnc3)c12 ZINC000072418649 388962701 /nfs/dbraw/zinc/96/27/01/388962701.db2.gz SDYDMYUBDMLQFE-UHFFFAOYSA-N 1 2 258.289 0.375 50 0 CCAALO CC(C)(C)c1nccc(NC[C@H](O)C[NH+]2CCOCC2)n1 ZINC000079016468 388993175 /nfs/dbraw/zinc/99/31/75/388993175.db2.gz KJSMMYQLYOLABL-LBPRGKRZSA-N 1 2 294.399 0.879 50 0 CCAALO CCCCCNC(=O)C[N@H+](C)C[C@@H]1CCS(=O)(=O)C1 ZINC000096420076 389060294 /nfs/dbraw/zinc/06/02/94/389060294.db2.gz IVBPQNJIKHYXMQ-LBPRGKRZSA-N 1 2 290.429 0.659 50 0 CCAALO CCCCCNC(=O)C[N@@H+](C)C[C@@H]1CCS(=O)(=O)C1 ZINC000096420076 389060297 /nfs/dbraw/zinc/06/02/97/389060297.db2.gz IVBPQNJIKHYXMQ-LBPRGKRZSA-N 1 2 290.429 0.659 50 0 CCAALO COC[C@@H](O)C[N@@H+]1CCOC[C@H]1c1c(C)n[nH]c1C ZINC000330585531 389244367 /nfs/dbraw/zinc/24/43/67/389244367.db2.gz WGYBHXOLKDVVQN-RYUDHWBXSA-N 1 2 269.345 0.407 50 0 CCAALO COC[C@@H](O)C[N@H+]1CCOC[C@H]1c1c(C)n[nH]c1C ZINC000330585531 389244369 /nfs/dbraw/zinc/24/43/69/389244369.db2.gz WGYBHXOLKDVVQN-RYUDHWBXSA-N 1 2 269.345 0.407 50 0 CCAALO COc1cccc(C[N@@H+]2CC[C@@H]3OCC(=O)N[C@@H]3C2)c1F ZINC000253397261 389267900 /nfs/dbraw/zinc/26/79/00/389267900.db2.gz UYFAVQOEYPYGJN-NEPJUHHUSA-N 1 2 294.326 0.924 50 0 CCAALO COc1cccc(C[N@H+]2CC[C@@H]3OCC(=O)N[C@@H]3C2)c1F ZINC000253397261 389267904 /nfs/dbraw/zinc/26/79/04/389267904.db2.gz UYFAVQOEYPYGJN-NEPJUHHUSA-N 1 2 294.326 0.924 50 0 CCAALO O=C([C@H]1COCC[N@@H+]1C1CCCC1)N1CC[C@H](O)C1 ZINC000330096105 389217153 /nfs/dbraw/zinc/21/71/53/389217153.db2.gz WUVQCQDFMLNVOR-QWHCGFSZSA-N 1 2 268.357 0.223 50 0 CCAALO O=C([C@H]1COCC[N@H+]1C1CCCC1)N1CC[C@H](O)C1 ZINC000330096105 389217154 /nfs/dbraw/zinc/21/71/54/389217154.db2.gz WUVQCQDFMLNVOR-QWHCGFSZSA-N 1 2 268.357 0.223 50 0 CCAALO COCCn1c[nH+]cc1CNC(=O)[C@H](C)n1cccn1 ZINC000426439010 389667782 /nfs/dbraw/zinc/66/77/82/389667782.db2.gz SADJSNRVRDZPMA-NSHDSACASA-N 1 2 277.328 0.603 50 0 CCAALO Cc1csc(NC(=O)C[NH+]2CCC(C(N)=O)CC2)n1 ZINC000010505545 397373208 /nfs/dbraw/zinc/37/32/08/397373208.db2.gz HIXVIXVZUURXNE-UHFFFAOYSA-N 1 2 282.369 0.587 50 0 CCAALO Cc1nc(NCCOCCO)cc([C@@H]2CCOC2)[nH+]1 ZINC000426424423 411818724 /nfs/dbraw/zinc/81/87/24/411818724.db2.gz XLGOKVGYTSANCH-LLVKDONJSA-N 1 2 267.329 0.710 50 0 CCAALO CN1CC[NH+](Cc2cnc(N3CCOCC3)s2)CC1 ZINC000020405827 171182588 /nfs/dbraw/zinc/18/25/88/171182588.db2.gz FFQKGRZUQBBNBD-UHFFFAOYSA-N 1 2 282.413 0.727 50 0 CCAALO COCC(=O)Nc1ccccc1C(=O)N1CC[NH+](C)CC1 ZINC000022467762 171388609 /nfs/dbraw/zinc/38/86/09/171388609.db2.gz JMRUCLYQWXLQHW-UHFFFAOYSA-N 1 2 291.351 0.659 50 0 CCAALO O=C(c1ccc(Cl)o1)N1CC[NH+](CCO)CC1 ZINC000035186837 172041331 /nfs/dbraw/zinc/04/13/31/172041331.db2.gz FRTONDPSFVNVLC-UHFFFAOYSA-N 1 2 258.705 0.683 50 0 CCAALO CNC(=O)NC(=O)C[N@H+](Cc1ccco1)C1CC1 ZINC000037170504 173004260 /nfs/dbraw/zinc/00/42/60/173004260.db2.gz STRBKQWSSHFYGP-UHFFFAOYSA-N 1 2 251.286 0.700 50 0 CCAALO CNC(=O)NC(=O)C[N@@H+](Cc1ccco1)C1CC1 ZINC000037170504 173004264 /nfs/dbraw/zinc/00/42/64/173004264.db2.gz STRBKQWSSHFYGP-UHFFFAOYSA-N 1 2 251.286 0.700 50 0 CCAALO O=c1c2nnc3ccnn3c2ccn1CCc1c[nH+]c[nH]1 ZINC000040388094 174251897 /nfs/dbraw/zinc/25/18/97/174251897.db2.gz LBVNGDDPSZMKJS-UHFFFAOYSA-N 1 2 281.279 0.405 50 0 CCAALO O=c1c2nnc3ccnn3c2ccn1CCc1c[nH]c[nH+]1 ZINC000040388094 174251898 /nfs/dbraw/zinc/25/18/98/174251898.db2.gz LBVNGDDPSZMKJS-UHFFFAOYSA-N 1 2 281.279 0.405 50 0 CCAALO Cc1cc(C)n(CC(=O)N[C@H](C)C[NH+]2CCOCC2)n1 ZINC000044940258 175282060 /nfs/dbraw/zinc/28/20/60/175282060.db2.gz JBHURYTYHYVWNP-GFCCVEGCSA-N 1 2 280.372 0.337 50 0 CCAALO O=C(Nc1c[nH+]c2n1CCCC2)C1=NNC(=O)CC1 ZINC000067757486 175790017 /nfs/dbraw/zinc/79/00/17/175790017.db2.gz FWLOMHPVXWLFPF-UHFFFAOYSA-N 1 2 261.285 0.424 50 0 CCAALO CC(=O)N1CCC(NC(=O)NCCn2cc[nH+]c2)CC1 ZINC000069351442 175824456 /nfs/dbraw/zinc/82/44/56/175824456.db2.gz CITRKOPZTOFVJI-UHFFFAOYSA-N 1 2 279.344 0.193 50 0 CCAALO O=C1OCC[C@H]1[N@@H+]1CCCC[C@@H]1Cn1cncn1 ZINC000071876261 176285616 /nfs/dbraw/zinc/28/56/16/176285616.db2.gz KXYLUQWUDOSGHZ-GHMZBOCLSA-N 1 2 250.302 0.448 50 0 CCAALO O=C1OCC[C@H]1[N@H+]1CCCC[C@@H]1Cn1cncn1 ZINC000071876261 176285617 /nfs/dbraw/zinc/28/56/17/176285617.db2.gz KXYLUQWUDOSGHZ-GHMZBOCLSA-N 1 2 250.302 0.448 50 0 CCAALO COC(=O)CC[N@@H+](Cc1nccn1C)C[C@H]1CCCO1 ZINC000071908322 176297047 /nfs/dbraw/zinc/29/70/47/176297047.db2.gz WCRGDIYHGSGHAP-GFCCVEGCSA-N 1 2 281.356 0.964 50 0 CCAALO COC(=O)CC[N@H+](Cc1nccn1C)C[C@H]1CCCO1 ZINC000071908322 176297048 /nfs/dbraw/zinc/29/70/48/176297048.db2.gz WCRGDIYHGSGHAP-GFCCVEGCSA-N 1 2 281.356 0.964 50 0 CCAALO O=C(CN1CCCCCC1=O)N1CCn2c[nH+]cc2C1 ZINC000072135298 176322271 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O=C(CN1CCOC1=O)N1CCC(Cn2cc[nH+]c2)CC1 ZINC000020780526 171272312 /nfs/dbraw/zinc/27/23/12/171272312.db2.gz SYQHJIOLRHZRQM-UHFFFAOYSA-N 1 2 292.339 0.574 50 0 CCAALO NC(=O)c1ccc[n+](Cc2nc(=O)c3sccc3[nH]2)c1 ZINC000021323560 171302501 /nfs/dbraw/zinc/30/25/01/171302501.db2.gz CJKKMWXBIPNXNZ-UHFFFAOYSA-O 1 2 287.324 0.419 50 0 CCAALO Nc1nccnc1C(=O)NCc1cn2ccccc2[nH+]1 ZINC000022467857 171388828 /nfs/dbraw/zinc/38/88/28/171388828.db2.gz ADEPVEOFRGJMPV-UHFFFAOYSA-N 1 2 268.280 0.637 50 0 CCAALO COC(=O)CCCNC(=O)C[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC000040465991 174274685 /nfs/dbraw/zinc/27/46/85/174274685.db2.gz LPTUMVHZDNDTDT-QWRGUYRKSA-N 1 2 272.345 0.165 50 0 CCAALO NC(=O)[C@@H]1CCCC[N@@H+]1CC(=O)NCCc1cccs1 ZINC000044871358 175268511 /nfs/dbraw/zinc/26/85/11/175268511.db2.gz XKOIYVJQSNFFOU-LBPRGKRZSA-N 1 2 295.408 0.747 50 0 CCAALO NC(=O)[C@@H]1CCCC[N@H+]1CC(=O)NCCc1cccs1 ZINC000044871358 175268512 /nfs/dbraw/zinc/26/85/12/175268512.db2.gz XKOIYVJQSNFFOU-LBPRGKRZSA-N 1 2 295.408 0.747 50 0 CCAALO C[C@@H]1C[N@H+](CC(=O)N2CCO[C@@H](C)C2)C[C@H](C)O1 ZINC000044892702 175273300 /nfs/dbraw/zinc/27/33/00/175273300.db2.gz HPJJNTPSHMOVDS-SDDRHHMPSA-N 1 2 256.346 0.343 50 0 CCAALO C[C@@H]1C[N@@H+](CC(=O)N2CCO[C@@H](C)C2)C[C@H](C)O1 ZINC000044892702 175273301 /nfs/dbraw/zinc/27/33/01/175273301.db2.gz HPJJNTPSHMOVDS-SDDRHHMPSA-N 1 2 256.346 0.343 50 0 CCAALO C[C@@H](CNC(=O)N(C)Cc1cnn(C)c1)[NH+]1CCOCC1 ZINC000046264777 175394951 /nfs/dbraw/zinc/39/49/51/175394951.db2.gz AGWDVLDDFMZBLH-LBPRGKRZSA-N 1 2 295.387 0.282 50 0 CCAALO CC[C@@H](CO)NC(=O)NCc1ccc(N(C)C)[nH+]c1 ZINC000047601594 175410705 /nfs/dbraw/zinc/41/07/05/175410705.db2.gz WKFKLFYMITYGLJ-NSHDSACASA-N 1 2 266.345 0.718 50 0 CCAALO CCOC(=O)[C@@H](C)[N@@H+]1CCCN(C(=O)CC)CC1 ZINC000071836899 176273906 /nfs/dbraw/zinc/27/39/06/176273906.db2.gz LODDANDYOSSXRT-LLVKDONJSA-N 1 2 256.346 0.882 50 0 CCAALO CCOC(=O)[C@@H](C)[N@H+]1CCCN(C(=O)CC)CC1 ZINC000071836899 176273908 /nfs/dbraw/zinc/27/39/08/176273908.db2.gz 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CC(=O)N1CC[N@@H+](Cc2cnccc2Cl)C[C@@H](O)C1 ZINC000670464653 545236940 /nfs/dbraw/zinc/23/69/40/545236940.db2.gz NMBSJHQEBARZNJ-GFCCVEGCSA-N 1 2 283.759 0.760 50 0 CCAALO CN(CCn1cc[nH+]c1)C(=O)NCCSc1nc[nH]n1 ZINC000426621537 812928896 /nfs/dbraw/zinc/92/88/96/812928896.db2.gz CBEPQKAOZTXDNF-UHFFFAOYSA-N 1 2 295.372 0.435 50 0 CCAALO CCCCS(=O)(=O)N1CC[N@H+](C)[C@H](CCO)C1 ZINC000822880438 821498127 /nfs/dbraw/zinc/49/81/27/821498127.db2.gz QFCMGFRKJTVSAW-LLVKDONJSA-N 1 2 264.391 0.115 50 0 CCAALO CCCCS(=O)(=O)N1CC[N@@H+](C)[C@H](CCO)C1 ZINC000822880438 821498133 /nfs/dbraw/zinc/49/81/33/821498133.db2.gz QFCMGFRKJTVSAW-LLVKDONJSA-N 1 2 264.391 0.115 50 0 CCAALO C[N@H+](CC(=O)NCCN1CCCC1=O)Cc1cccnc1 ZINC000823715116 821533750 /nfs/dbraw/zinc/53/37/50/821533750.db2.gz PNAIHAUGQKQZGH-UHFFFAOYSA-N 1 2 290.367 0.252 50 0 CCAALO C[N@@H+](CC(=O)NCCN1CCCC1=O)Cc1cccnc1 ZINC000823715116 821533756 /nfs/dbraw/zinc/53/37/56/821533756.db2.gz PNAIHAUGQKQZGH-UHFFFAOYSA-N 1 2 290.367 0.252 50 0 CCAALO CO[C@H]1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1nc(C(N)=O)no1 ZINC000824500055 821633738 /nfs/dbraw/zinc/63/37/38/821633738.db2.gz CXCWZZYUQXAGQG-BRPSZJMVSA-N 1 2 266.301 0.310 50 0 CCAALO CO[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1nc(C(N)=O)no1 ZINC000824500055 821633744 /nfs/dbraw/zinc/63/37/44/821633744.db2.gz CXCWZZYUQXAGQG-BRPSZJMVSA-N 1 2 266.301 0.310 50 0 CCAALO O=C(c1c[nH]cn1)N1CC[N@H+](Cc2ccoc2)C[C@@H](O)C1 ZINC000219646884 839590226 /nfs/dbraw/zinc/59/02/26/839590226.db2.gz QBSCYXAZOVXERF-GFCCVEGCSA-N 1 2 290.323 0.322 50 0 CCAALO O=C(c1c[nH]cn1)N1CC[N@@H+](Cc2ccoc2)C[C@@H](O)C1 ZINC000219646884 839590233 /nfs/dbraw/zinc/59/02/33/839590233.db2.gz QBSCYXAZOVXERF-GFCCVEGCSA-N 1 2 290.323 0.322 50 0 CCAALO Cc1nnsc1CNC(=O)C[N@@H+](C)Cc1cccnc1 ZINC000952872581 841579525 /nfs/dbraw/zinc/57/95/25/841579525.db2.gz RQGMYTHTWSGWSY-UHFFFAOYSA-N 1 2 291.380 0.990 50 0 CCAALO Cc1nnsc1CNC(=O)C[N@H+](C)Cc1cccnc1 ZINC000952872581 841579531 /nfs/dbraw/zinc/57/95/31/841579531.db2.gz 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O=C(Cn1cccn1)N1CC[C@@H](Oc2cc[nH+]cc2)C1 ZINC000121052377 350020470 /nfs/dbraw/zinc/02/04/70/350020470.db2.gz PNPZFJLUQPQETJ-CYBMUJFWSA-N 1 2 272.308 0.958 50 0 CCAALO CC[C@@H](C(N)=O)[NH+]1CCN(C(=O)c2ccncc2)CC1 ZINC000089941842 349414745 /nfs/dbraw/zinc/41/47/45/349414745.db2.gz YNGGJNIPDPYKCO-LBPRGKRZSA-N 1 2 276.340 0.103 50 0 CCAALO CC(=O)N[C@@H]1CCCN(C(=O)NCCCn2cc[nH+]c2)C1 ZINC000089954646 349415615 /nfs/dbraw/zinc/41/56/15/349415615.db2.gz YFEURBMBCQARJW-CYBMUJFWSA-N 1 2 293.371 0.583 50 0 CCAALO CC[C@@H](C(=O)N(CCO)Cc1[nH+]ccn1C)n1cccn1 ZINC000092046950 180312299 /nfs/dbraw/zinc/31/22/99/180312299.db2.gz UVSNQCUKEHIKIX-LBPRGKRZSA-N 1 2 291.355 0.589 50 0 CCAALO C[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)[N@@H+]1CC[C@@H](C)C1 ZINC000107047174 186156534 /nfs/dbraw/zinc/15/65/34/186156534.db2.gz UAWZECVLZMKRQJ-IJLUTSLNSA-N 1 2 288.413 0.362 50 0 CCAALO C[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)[N@H+]1CC[C@@H](C)C1 ZINC000107047174 186156536 /nfs/dbraw/zinc/15/65/36/186156536.db2.gz 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/nfs/dbraw/zinc/22/06/71/249220671.db2.gz GPAFZPHLPGDJPN-DGCLKSJQSA-N 1 2 264.325 0.300 50 0 CCAALO Nc1[nH+]cnc(NC[C@H](CO)[C@@H]2CCOC2)c1Cl ZINC000281132761 195116512 /nfs/dbraw/zinc/11/65/12/195116512.db2.gz YYSQPPWHENDMOH-HTQZYQBOSA-N 1 2 272.736 0.769 50 0 CCAALO Nc1nc[nH+]c(NC[C@H](CO)[C@@H]2CCOC2)c1Cl ZINC000281132761 195116514 /nfs/dbraw/zinc/11/65/14/195116514.db2.gz YYSQPPWHENDMOH-HTQZYQBOSA-N 1 2 272.736 0.769 50 0 CCAALO O=C(NCC[NH+]1CCOCC1)c1cn2ccccc2n1 ZINC000025355236 388814425 /nfs/dbraw/zinc/81/44/25/388814425.db2.gz IXTREIMPWRQLME-UHFFFAOYSA-N 1 2 274.324 0.396 50 0 CCAALO COC(=O)[C@@H](C[NH+]1CCOCC1)[C@@H](O)c1ccncc1 ZINC000012540319 388785981 /nfs/dbraw/zinc/78/59/81/388785981.db2.gz WWVVZNAHAXGPQW-STQMWFEESA-N 1 2 280.324 0.236 50 0 CCAALO CC[N@H+](CC(N)=O)Cc1ccc(N2CCCC2)nc1 ZINC000188072892 388912412 /nfs/dbraw/zinc/91/24/12/388912412.db2.gz RRWMRDMEEIKTJW-UHFFFAOYSA-N 1 2 262.357 0.989 50 0 CCAALO CC[N@@H+](CC(N)=O)Cc1ccc(N2CCCC2)nc1 ZINC000188072892 388912416 /nfs/dbraw/zinc/91/24/16/388912416.db2.gz RRWMRDMEEIKTJW-UHFFFAOYSA-N 1 2 262.357 0.989 50 0 CCAALO COCc1cc(NCC[NH+]2CCOCC2)n2nccc2n1 ZINC000072430757 388963831 /nfs/dbraw/zinc/96/38/31/388963831.db2.gz WZDNFXDZKHTKGA-UHFFFAOYSA-N 1 2 291.355 0.620 50 0 CCAALO O=C(NCC[NH+]1CCN(C(=O)C2CCC2)CC1)C1CCC1 ZINC000096404866 389059631 /nfs/dbraw/zinc/05/96/31/389059631.db2.gz IHWDGJQIKMYIAW-UHFFFAOYSA-N 1 2 293.411 0.847 50 0 CCAALO C[C@@H](C(=O)N(C)CCS(C)(=O)=O)[NH+]1CCCCCC1 ZINC000096436336 389062043 /nfs/dbraw/zinc/06/20/43/389062043.db2.gz BPGJDWKEHGZUGB-LBPRGKRZSA-N 1 2 290.429 0.754 50 0 CCAALO Cn1cc[nH+]c1CN(CCO)C(=O)[C@@]1(C)CCCO1 ZINC000426589057 389673349 /nfs/dbraw/zinc/67/33/49/389673349.db2.gz OIMJKTZQXMDPNF-CYBMUJFWSA-N 1 2 267.329 0.310 50 0 CCAALO O=C(Cn1cncn1)N1CCC[C@H](Oc2cc[nH+]cc2)C1 ZINC000575606251 390843357 /nfs/dbraw/zinc/84/33/57/390843357.db2.gz TVZTWAULRHOQAC-ZDUSSCGKSA-N 1 2 287.323 0.743 50 0 CCAALO NC(=O)CN1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000020508702 171229455 /nfs/dbraw/zinc/22/94/55/171229455.db2.gz JKGRWCOPMPGQCI-QPJJXVBHSA-N 1 2 259.353 0.803 50 0 CCAALO CC(=O)N1CC[NH+](C[C@@H](O)COc2ccccc2F)CC1 ZINC000040459217 174268980 /nfs/dbraw/zinc/26/89/80/174268980.db2.gz KZDWHIBJFIIIBS-CYBMUJFWSA-N 1 2 296.342 0.730 50 0 CCAALO CN(C)c1cc(CNC(=O)C2=NN(C)C(=O)CC2)cc[nH+]1 ZINC000044915868 175276222 /nfs/dbraw/zinc/27/62/22/175276222.db2.gz TWACRPYAPTXQHD-UHFFFAOYSA-N 1 2 289.339 0.372 50 0 CCAALO CC(C)NC(=O)NC[C@@]1([NH+]2CCOCC2)CCSC1 ZINC000044945344 175282806 /nfs/dbraw/zinc/28/28/06/175282806.db2.gz RRXLMIWSZNETKO-ZDUSSCGKSA-N 1 2 287.429 0.902 50 0 CCAALO CCc1cc(CN(C)C(=O)c2nnc(C[NH+](C)C)o2)on1 ZINC000071752576 176260173 /nfs/dbraw/zinc/26/01/73/176260173.db2.gz ZECUXQYQIVMAED-UHFFFAOYSA-N 1 2 293.327 0.954 50 0 CCAALO COc1ncccc1C(=O)N1CC[NH+](C[C@@H](C)O)CC1 ZINC000071871185 176283645 /nfs/dbraw/zinc/28/36/45/176283645.db2.gz YFGKHHRTJMBYRM-LLVKDONJSA-N 1 2 279.340 0.229 50 0 CCAALO O=C(C[N@@H+]1CCC[C@H]1Cn1cncn1)Nc1nccs1 ZINC000071875154 176284769 /nfs/dbraw/zinc/28/47/69/176284769.db2.gz XMEOLIBPMAXYCR-JTQLQIEISA-N 1 2 292.368 0.838 50 0 CCAALO O=C(C[N@H+]1CCC[C@H]1Cn1cncn1)Nc1nccs1 ZINC000071875154 176284771 /nfs/dbraw/zinc/28/47/71/176284771.db2.gz XMEOLIBPMAXYCR-JTQLQIEISA-N 1 2 292.368 0.838 50 0 CCAALO CC[N@@H+]1CCC[C@@H](c2nccn2CCc2n[nH]c(=O)[nH]2)C1 ZINC000072121634 176319861 /nfs/dbraw/zinc/31/98/61/176319861.db2.gz PXNFSZANGNZHMK-LLVKDONJSA-N 1 2 290.371 0.737 50 0 CCAALO CC[N@H+]1CCC[C@@H](c2nccn2CCc2n[nH]c(=O)[nH]2)C1 ZINC000072121634 176319862 /nfs/dbraw/zinc/31/98/62/176319862.db2.gz PXNFSZANGNZHMK-LLVKDONJSA-N 1 2 290.371 0.737 50 0 CCAALO C[C@@H](C(=O)N1CCOCC1)[N@@H+]1CCC[C@H](c2ccn[nH]2)C1 ZINC000072270602 176354724 /nfs/dbraw/zinc/35/47/24/176354724.db2.gz XCFDXHXMGGWXBL-STQMWFEESA-N 1 2 292.383 0.836 50 0 CCAALO C[C@@H](C(=O)N1CCOCC1)[N@H+]1CCC[C@H](c2ccn[nH]2)C1 ZINC000072270602 176354725 /nfs/dbraw/zinc/35/47/25/176354725.db2.gz XCFDXHXMGGWXBL-STQMWFEESA-N 1 2 292.383 0.836 50 0 CCAALO C[C@H]1C[N@H+](CC(=O)NC(=O)NC2CC2)CC(C)(C)O1 ZINC000049177313 300239095 /nfs/dbraw/zinc/23/90/95/300239095.db2.gz OYGYGOPCONYWPS-VIFPVBQESA-N 1 2 269.345 0.474 50 0 CCAALO Cc1cc(C(=O)NC[C@H](C(C)C)[NH+]2CCN(C)CC2)on1 ZINC000042579774 301133721 /nfs/dbraw/zinc/13/37/21/301133721.db2.gz WCCWWQRWRXXYLM-CYBMUJFWSA-N 1 2 294.399 0.985 50 0 CCAALO CC[C@@H](CNC(=O)Cc1cc(C)no1)[NH+]1CCOCC1 ZINC000534654412 328338763 /nfs/dbraw/zinc/33/87/63/328338763.db2.gz MJRCWZYLVGZRJT-LBPRGKRZSA-N 1 2 281.356 0.753 50 0 CCAALO CC(C)[C@@H](NS(=O)(=O)c1cnn(C)c1)c1[nH+]ccn1C ZINC000534674619 328349356 /nfs/dbraw/zinc/34/93/56/328349356.db2.gz IWXVNGJMPQFHDV-LLVKDONJSA-N 1 2 297.384 0.829 50 0 CCAALO Cc1c[nH]c([C@H](C)NC(=O)Cn2c(C)cc(C)nc2=O)[nH+]1 ZINC000534667831 328346154 /nfs/dbraw/zinc/34/61/54/328346154.db2.gz AMEJBHDGVSEASJ-NSHDSACASA-N 1 2 289.339 0.769 50 0 CCAALO Cn1cc[nH+]c1CCNC(=O)[C@@H]1CSC(C)(C)C(=O)N1 ZINC000534671187 328347891 /nfs/dbraw/zinc/34/78/91/328347891.db2.gz QRHTUOLKWJCIOG-VIFPVBQESA-N 1 2 296.396 0.089 50 0 CCAALO NC(=O)c1ccsc1NC(=O)Cn1cc[nH+]c1 ZINC000010809457 326829624 /nfs/dbraw/zinc/82/96/24/326829624.db2.gz BNRBMGLDKGJSKX-UHFFFAOYSA-N 1 2 250.283 0.682 50 0 CCAALO CCCCN1C[C@@H](C(=O)NCC[NH+]2CCOCC2)CC1=O ZINC000020018255 520599540 /nfs/dbraw/zinc/59/95/40/520599540.db2.gz KPVZFNVQJQCTPZ-ZDUSSCGKSA-N 1 2 297.399 0.083 50 0 CCAALO Cc1c[nH]c(CN(C)C(=O)Cn2nc(C)c(C)cc2=O)[nH+]1 ZINC000220118423 526001249 /nfs/dbraw/zinc/00/12/49/526001249.db2.gz BXNORBDAIXJNQZ-UHFFFAOYSA-N 1 2 289.339 0.550 50 0 CCAALO Cc1noc(C[NH+]2CCC3(CC2)C(=O)N(C)C(=O)N3C)n1 ZINC000670461918 545236782 /nfs/dbraw/zinc/23/67/82/545236782.db2.gz RSCBEYJWPRWXSI-UHFFFAOYSA-N 1 2 293.327 0.236 50 0 CCAALO CC(C)c1noc(C[N@@H+]2C[C@@H]3C(=O)N(C)C(=O)[C@@H]3C2)n1 ZINC000670468620 545236896 /nfs/dbraw/zinc/23/68/96/545236896.db2.gz VJIUBZFMSQLJOL-DTORHVGOSA-N 1 2 278.312 0.240 50 0 CCAALO CC(C)c1noc(C[N@H+]2C[C@@H]3C(=O)N(C)C(=O)[C@@H]3C2)n1 ZINC000670468620 545236897 /nfs/dbraw/zinc/23/68/97/545236897.db2.gz VJIUBZFMSQLJOL-DTORHVGOSA-N 1 2 278.312 0.240 50 0 CCAALO CC(C)[N@@H+]1CCNC(=O)[C@@H]1Cc1nc(-c2ccco2)n[nH]1 ZINC000828314949 821758627 /nfs/dbraw/zinc/75/86/27/821758627.db2.gz FEVDGCCGNDDASZ-JTQLQIEISA-N 1 2 289.339 0.816 50 0 CCAALO CC(C)[N@H+]1CCNC(=O)[C@@H]1Cc1nc(-c2ccco2)n[nH]1 ZINC000828314949 821758632 /nfs/dbraw/zinc/75/86/32/821758632.db2.gz FEVDGCCGNDDASZ-JTQLQIEISA-N 1 2 289.339 0.816 50 0 CCAALO COC(=O)[C@@H]1C[C@@H](OC)CC[N@@H+]1CCN1CCCC1=O ZINC000095994236 185059434 /nfs/dbraw/zinc/05/94/34/185059434.db2.gz GHMFAZBYMHKLBW-RYUDHWBXSA-N 1 2 284.356 0.261 50 0 CCAALO COC(=O)[C@@H]1C[C@@H](OC)CC[N@H+]1CCN1CCCC1=O ZINC000095994236 185059435 /nfs/dbraw/zinc/05/94/35/185059435.db2.gz GHMFAZBYMHKLBW-RYUDHWBXSA-N 1 2 284.356 0.261 50 0 CCAALO Cn1c[nH+]cc1CCNC(=O)c1ncn(-c2ccccc2)n1 ZINC000096012647 185065182 /nfs/dbraw/zinc/06/51/82/185065182.db2.gz YBSFGNGWQUWIPW-UHFFFAOYSA-N 1 2 296.334 0.973 50 0 CCAALO CNC(=O)C[NH+]1CCN(c2ncnc3ccsc32)CC1 ZINC000095946701 349615895 /nfs/dbraw/zinc/61/58/95/349615895.db2.gz FJUQCCRBXORSJJ-UHFFFAOYSA-N 1 2 291.380 0.559 50 0 CCAALO Cc1nn(C)c(C)c1C(=O)O[C@@H](C)C[NH+]1CCOCC1 ZINC000097372399 349639009 /nfs/dbraw/zinc/63/90/09/349639009.db2.gz XZOKVZRQVHGBMB-JTQLQIEISA-N 1 2 281.356 0.914 50 0 CCAALO Cc1cc(C[N@@H+]2CC[C@@H]3CN(S(C)(=O)=O)[C@@H]3C2)n(C)n1 ZINC000253412851 352534184 /nfs/dbraw/zinc/53/41/84/352534184.db2.gz SGGRVRIOBPGWLA-DGCLKSJQSA-N 1 2 298.412 0.194 50 0 CCAALO Cc1cc(C[N@H+]2CC[C@@H]3CN(S(C)(=O)=O)[C@@H]3C2)n(C)n1 ZINC000253412851 352534185 /nfs/dbraw/zinc/53/41/85/352534185.db2.gz SGGRVRIOBPGWLA-DGCLKSJQSA-N 1 2 298.412 0.194 50 0 CCAALO O=C(C1CC1)N1CC[NH+](C[C@@H](O)c2ccco2)CC1 ZINC000085436725 179062687 /nfs/dbraw/zinc/06/26/87/179062687.db2.gz KYBVIGOROWOZBI-GFCCVEGCSA-N 1 2 264.325 0.867 50 0 CCAALO S=C1N=NC(c2cccnc2)N1CC[NH+]1CCOCC1 ZINC000000353167 347945280 /nfs/dbraw/zinc/94/52/80/347945280.db2.gz CPHCUSGDEVDVKJ-UHFFFAOYSA-N 1 2 291.380 0.961 50 0 CCAALO C[C@@]12CC(C)(C)NC(=S)N1[C@H](Cc1c[nH+]c[nH]1)C(=O)O2 ZINC000004594415 347999250 /nfs/dbraw/zinc/99/92/50/347999250.db2.gz YJUPZZNUIFNOHY-NOZJJQNGSA-N 1 2 294.380 0.953 50 0 CCAALO C[C@@]12CC(C)(C)NC(=S)N1[C@H](Cc1c[nH]c[nH+]1)C(=O)O2 ZINC000004594415 347999253 /nfs/dbraw/zinc/99/92/53/347999253.db2.gz YJUPZZNUIFNOHY-NOZJJQNGSA-N 1 2 294.380 0.953 50 0 CCAALO CCS(=O)(=O)N1CCC([NH+]2CCOCC2)CC1 ZINC000019888790 348072993 /nfs/dbraw/zinc/07/29/93/348072993.db2.gz OAKGQSORQLNTML-UHFFFAOYSA-N 1 2 262.375 0.133 50 0 CCAALO O=S1(=O)C[C@@H](O)[C@H]([NH2+]Cc2ccccc2Cl)C1 ZINC000013733961 348030561 /nfs/dbraw/zinc/03/05/61/348030561.db2.gz ALBYMVBLVCKZST-GHMZBOCLSA-N 1 2 275.757 0.588 50 0 CCAALO CC1CC[NH+](Cc2nnnn2CC(=O)NCC2CC2)CC1 ZINC000015076501 348038445 /nfs/dbraw/zinc/03/84/45/348038445.db2.gz VUULVFCUQXHZLF-UHFFFAOYSA-N 1 2 292.387 0.431 50 0 CCAALO CN(C)c1[nH+]cccc1CNC(=O)c1ccc(=O)[nH]n1 ZINC000032685447 348137539 /nfs/dbraw/zinc/13/75/39/348137539.db2.gz FVUJRRLRNCRNOE-UHFFFAOYSA-N 1 2 273.296 0.573 50 0 CCAALO C[C@@H]1C[N@@H+](CCn2nc3ccccn3c2=O)C[C@H](C)O1 ZINC000032777962 348139207 /nfs/dbraw/zinc/13/92/07/348139207.db2.gz MIZSNFZUYBRNCE-TXEJJXNPSA-N 1 2 276.340 0.605 50 0 CCAALO C[C@@H]1C[N@H+](CCn2nc3ccccn3c2=O)C[C@H](C)O1 ZINC000032777962 348139208 /nfs/dbraw/zinc/13/92/08/348139208.db2.gz MIZSNFZUYBRNCE-TXEJJXNPSA-N 1 2 276.340 0.605 50 0 CCAALO C[C@@H](CNC(=O)c1cnccn1)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000032828413 348139592 /nfs/dbraw/zinc/13/95/92/348139592.db2.gz QTAROHJKXNRUMR-QJPTWQEYSA-N 1 2 278.356 0.704 50 0 CCAALO CCC(=O)N1CCN(c2cc(-n3cc[nH+]c3)ncn2)CC1 ZINC000035598073 348158893 /nfs/dbraw/zinc/15/88/93/348158893.db2.gz XBUQULPJQDATFX-UHFFFAOYSA-N 1 2 286.339 0.721 50 0 CCAALO CC[C@H](CNC(=O)C[N@H+](C)CC(N)=O)c1ccccc1 ZINC000051826538 348495993 /nfs/dbraw/zinc/49/59/93/348495993.db2.gz MFCWBLPLQWCRFR-GFCCVEGCSA-N 1 2 277.368 0.714 50 0 CCAALO CC[C@H](CNC(=O)C[N@@H+](C)CC(N)=O)c1ccccc1 ZINC000051826538 348495998 /nfs/dbraw/zinc/49/59/98/348495998.db2.gz MFCWBLPLQWCRFR-GFCCVEGCSA-N 1 2 277.368 0.714 50 0 CCAALO Cc1ccc(OCC[NH+]2CCN(S(C)(=O)=O)CC2)cc1 ZINC000052797705 348514826 /nfs/dbraw/zinc/51/48/26/348514826.db2.gz UWIWAVJEIVWULU-UHFFFAOYSA-N 1 2 298.408 0.951 50 0 CCAALO COCCNC(=O)NC(=O)C[N@@H+]1CCc2sccc2C1 ZINC000057517281 348610523 /nfs/dbraw/zinc/61/05/23/348610523.db2.gz IEWPLLKVKDITFJ-UHFFFAOYSA-N 1 2 297.380 0.578 50 0 CCAALO COCCNC(=O)NC(=O)C[N@H+]1CCc2sccc2C1 ZINC000057517281 348610525 /nfs/dbraw/zinc/61/05/25/348610525.db2.gz IEWPLLKVKDITFJ-UHFFFAOYSA-N 1 2 297.380 0.578 50 0 CCAALO O=C(CCN1CCCCO1)NCCc1c[nH+]c[nH]1 ZINC000055384497 348576890 /nfs/dbraw/zinc/57/68/90/348576890.db2.gz GLMSRRPNSVRWQP-UHFFFAOYSA-N 1 2 252.318 0.486 50 0 CCAALO O=C(CCN1CCCCO1)NCCc1c[nH]c[nH+]1 ZINC000055384497 348576892 /nfs/dbraw/zinc/57/68/92/348576892.db2.gz GLMSRRPNSVRWQP-UHFFFAOYSA-N 1 2 252.318 0.486 50 0 CCAALO COc1ccc(C)cc1[C@H](O)C[NH+]1CCN(CCO)CC1 ZINC000057610100 348612429 /nfs/dbraw/zinc/61/24/29/348612429.db2.gz GZDMHRBLQHHYPL-OAHLLOKOSA-N 1 2 294.395 0.647 50 0 CCAALO C[N@@H+]1CCO[C@@H](CNS(=O)(=O)/C=C/c2ccccc2)C1 ZINC000058167217 348622024 /nfs/dbraw/zinc/62/20/24/348622024.db2.gz NZRUMRMULLPFBR-RNVIBTMRSA-N 1 2 296.392 0.907 50 0 CCAALO C[N@H+]1CCO[C@@H](CNS(=O)(=O)/C=C/c2ccccc2)C1 ZINC000058167217 348622025 /nfs/dbraw/zinc/62/20/25/348622025.db2.gz NZRUMRMULLPFBR-RNVIBTMRSA-N 1 2 296.392 0.907 50 0 CCAALO Cc1cc(C[N@H+](C)C[C@@H](O)COC[C@@H]2CCCO2)no1 ZINC000058308293 348625086 /nfs/dbraw/zinc/62/50/86/348625086.db2.gz NVVWOHLFDIIPGC-KGLIPLIRSA-N 1 2 284.356 0.971 50 0 CCAALO Cc1cc(C[N@@H+](C)C[C@@H](O)COC[C@@H]2CCCO2)no1 ZINC000058308293 348625089 /nfs/dbraw/zinc/62/50/89/348625089.db2.gz NVVWOHLFDIIPGC-KGLIPLIRSA-N 1 2 284.356 0.971 50 0 CCAALO Cc1ccc(CC(=O)N2CC[NH+]([C@H](C)C(N)=O)CC2)cc1 ZINC000058407219 348626977 /nfs/dbraw/zinc/62/69/77/348626977.db2.gz XOYRBTOVDJLBMG-CYBMUJFWSA-N 1 2 289.379 0.556 50 0 CCAALO CCNC(=O)[C@@H]1CCCN(c2[nH+]cnc3c2cnn3C)C1 ZINC000065415605 348715630 /nfs/dbraw/zinc/71/56/30/348715630.db2.gz QHFLIUXKYDRYJA-SNVBAGLBSA-N 1 2 288.355 0.716 50 0 CCAALO C[C@H]1C[NH+](CCNC(=O)Nc2cn[nH]c2)C[C@H](C)O1 ZINC000065417842 348715712 /nfs/dbraw/zinc/71/57/12/348715712.db2.gz KIPFBXMPIDMGCE-UWVGGRQHSA-N 1 2 267.333 0.640 50 0 CCAALO Cc1nc(CN2CCC[C@H]([NH2+][C@@H]3C[C@H](C)OC3=O)C2)no1 ZINC000069564973 348852476 /nfs/dbraw/zinc/85/24/76/348852476.db2.gz KJHWPHWUXQGEQO-ZMLRMANQSA-N 1 2 294.355 0.636 50 0 CCAALO CC[C@@H]1CN(CCS(C)(=O)=O)CC[N@@H+]1CCOC ZINC000069738069 348858834 /nfs/dbraw/zinc/85/88/34/348858834.db2.gz GNLKJASCAAMCHF-GFCCVEGCSA-N 1 2 278.418 0.074 50 0 CCAALO CC[C@@H]1CN(CCS(C)(=O)=O)CC[N@H+]1CCOC ZINC000069738069 348858837 /nfs/dbraw/zinc/85/88/37/348858837.db2.gz GNLKJASCAAMCHF-GFCCVEGCSA-N 1 2 278.418 0.074 50 0 CCAALO CC[C@@H]1C[N@H+](CCS(C)(=O)=O)CCN1CCOC ZINC000069738069 348858840 /nfs/dbraw/zinc/85/88/40/348858840.db2.gz GNLKJASCAAMCHF-GFCCVEGCSA-N 1 2 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0.360 50 0 CCAALO CN(C)c1ccc(C(=O)N[C@@H]2CCc3[nH+]ccn3C2)nn1 ZINC000072242385 176349169 /nfs/dbraw/zinc/34/91/69/176349169.db2.gz XGTAVXRTIKGHRU-SNVBAGLBSA-N 1 2 286.339 0.484 50 0 CCAALO O=C(c1ccc(Cn2cc[nH+]c2)o1)N1CCOC[C@@H](O)C1 ZINC000077427672 177265576 /nfs/dbraw/zinc/26/55/76/177265576.db2.gz QQXNQHMLBBHTJN-NSHDSACASA-N 1 2 291.307 0.358 50 0 CCAALO Cc1cc(NC(=O)C[N@@H+]2CCC[C@@](C)(CO)C2)n(C)n1 ZINC000084101858 544488552 /nfs/dbraw/zinc/48/85/52/544488552.db2.gz MCLDKQLEJZBJFO-CQSZACIVSA-N 1 2 280.372 0.761 50 0 CCAALO Cc1cc(NC(=O)C[N@H+]2CCC[C@@](C)(CO)C2)n(C)n1 ZINC000084101858 544488557 /nfs/dbraw/zinc/48/85/57/544488557.db2.gz MCLDKQLEJZBJFO-CQSZACIVSA-N 1 2 280.372 0.761 50 0 CCAALO COC(=O)[C@H]1C[C@@H](OC)CC[N@@H+]1CCN1CCCC1=O ZINC000222190541 544819209 /nfs/dbraw/zinc/81/92/09/544819209.db2.gz GHMFAZBYMHKLBW-NWDGAFQWSA-N 1 2 284.356 0.261 50 0 CCAALO COC(=O)[C@H]1C[C@@H](OC)CC[N@H+]1CCN1CCCC1=O ZINC000222190541 544819214 /nfs/dbraw/zinc/81/92/14/544819214.db2.gz 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/nfs/dbraw/zinc/34/45/91/328344591.db2.gz HMZDZWUBNALKOG-MRVPVSSYSA-N 1 2 278.316 0.160 50 0 CCAALO CC(C)[C@H](NS(=O)(=O)c1cnn(C)c1)c1[nH+]ccn1C ZINC000534674620 328349394 /nfs/dbraw/zinc/34/93/94/328349394.db2.gz IWXVNGJMPQFHDV-NSHDSACASA-N 1 2 297.384 0.829 50 0 CCAALO CC(=O)NCCNC(=O)N[C@H](c1[nH+]ccn1C)C(C)C ZINC000534675156 328346658 /nfs/dbraw/zinc/34/66/58/328346658.db2.gz VGZWWRKXJYZXJB-NSHDSACASA-N 1 2 281.360 0.553 50 0 CCAALO CC(C)[C@H](NC(=O)CCc1nncn1C)c1[nH+]ccn1C ZINC000534663294 328350951 /nfs/dbraw/zinc/35/09/51/328350951.db2.gz XKZAHPQXSQADNL-ZDUSSCGKSA-N 1 2 290.371 0.995 50 0 CCAALO C[C@H]1C[NH+]=C(N2CCN(C(=O)Cn3cccn3)CC2)S1 ZINC000096443749 534003156 /nfs/dbraw/zinc/00/31/56/534003156.db2.gz NCDCQLYZICQQSE-NSHDSACASA-N 1 2 293.396 0.519 50 0 CCAALO CCO[C@H]1C[N@H+](CC(=O)N(C)c2ccccc2)C[C@@H]1O ZINC000222735303 528064449 /nfs/dbraw/zinc/06/44/49/528064449.db2.gz UECHJJYPUMJSJL-KBPBESRZSA-N 1 2 278.352 0.731 50 0 CCAALO CCO[C@H]1C[N@@H+](CC(=O)N(C)c2ccccc2)C[C@@H]1O ZINC000222735303 528064454 /nfs/dbraw/zinc/06/44/54/528064454.db2.gz UECHJJYPUMJSJL-KBPBESRZSA-N 1 2 278.352 0.731 50 0 CCAALO CC(C)CC(=O)N1CC[NH+](CCn2cnnc2)CC1 ZINC000670458285 545236382 /nfs/dbraw/zinc/23/63/82/545236382.db2.gz KKGSSZZRLOZFSN-UHFFFAOYSA-N 1 2 265.361 0.468 50 0 CCAALO O=C(C[C@@H]1CCS(=O)(=O)C1)Nc1c[nH+]c2n1CCCC2 ZINC000067954972 638232927 /nfs/dbraw/zinc/23/29/27/638232927.db2.gz XLSLXWKXROPUSP-JTQLQIEISA-N 1 2 297.380 0.983 50 0 CCAALO CCn1cnnc1C[NH+]1CCC2(CNC(=O)O2)CC1 ZINC000823592194 821523719 /nfs/dbraw/zinc/52/37/19/821523719.db2.gz BCXJDENGAPZWKI-UHFFFAOYSA-N 1 2 265.317 0.372 50 0 CCAALO CCCN1C[C@H](C(=O)N2CCn3c[nH+]cc3C2)CCC1=O ZINC000072152232 854028416 /nfs/dbraw/zinc/02/84/16/854028416.db2.gz UQLHZFMSKRGXJG-GFCCVEGCSA-N 1 2 290.367 0.874 50 0 CCAALO COC[C@@H]1[C@@H](NC(=O)Cc2c[nH]c[nH+]2)[C@@H]2CCO[C@H]12 ZINC000219850302 230396967 /nfs/dbraw/zinc/39/69/67/230396967.db2.gz QDUHQPIZDBZTFX-LFSVMHDDSA-N 1 2 265.313 0.118 50 0 CCAALO COC[C@@H]1[C@@H](NC(=O)Cc2c[nH+]c[nH]2)[C@@H]2CCO[C@H]12 ZINC000219850302 230396968 /nfs/dbraw/zinc/39/69/68/230396968.db2.gz QDUHQPIZDBZTFX-LFSVMHDDSA-N 1 2 265.313 0.118 50 0 CCAALO CNC(=O)c1ccc(C[N@H+](C)Cc2cn(C)nn2)cc1 ZINC000092111373 349484112 /nfs/dbraw/zinc/48/41/12/349484112.db2.gz JAVXWNPBUCTWRQ-UHFFFAOYSA-N 1 2 273.340 0.807 50 0 CCAALO CNC(=O)c1ccc(C[N@@H+](C)Cc2cn(C)nn2)cc1 ZINC000092111373 349484116 /nfs/dbraw/zinc/48/41/16/349484116.db2.gz JAVXWNPBUCTWRQ-UHFFFAOYSA-N 1 2 273.340 0.807 50 0 CCAALO Cc1cc(C(=O)N2CC[NH+](C[C@H]3CCCO3)CC2)on1 ZINC000095964393 185044227 /nfs/dbraw/zinc/04/42/27/185044227.db2.gz QBSFZCOKZPCITQ-GFCCVEGCSA-N 1 2 279.340 0.920 50 0 CCAALO CN(C(=O)CSCC[NH+]1CCOCC1)C1CC1 ZINC000095977056 185051857 /nfs/dbraw/zinc/05/18/57/185051857.db2.gz BWGAZDZYSIBGKP-UHFFFAOYSA-N 1 2 258.387 0.673 50 0 CCAALO CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1[nH]cc[nH+]1)C2 ZINC000095353678 349601822 /nfs/dbraw/zinc/60/18/22/349601822.db2.gz CZQDIIQZTIQVRU-GHMZBOCLSA-N 1 2 284.385 0.266 50 0 CCAALO COCCS(=O)(=O)NCCCCn1cc[nH+]c1 ZINC000095461755 349613771 /nfs/dbraw/zinc/61/37/71/349613771.db2.gz YVORTDHRLSRXGW-UHFFFAOYSA-N 1 2 261.347 0.229 50 0 CCAALO Cc1ncc(C(=O)N(CCO)Cc2[nH+]ccn2C)c(C)n1 ZINC000097088419 349626804 /nfs/dbraw/zinc/62/68/04/349626804.db2.gz UPXITTCRTSLIFI-UHFFFAOYSA-N 1 2 289.339 0.462 50 0 CCAALO CCOC(=O)C[NH2+]C[C@@H](Cc1ccc(F)cc1)C(N)=O ZINC000097101327 349628014 /nfs/dbraw/zinc/62/80/14/349628014.db2.gz ZUADBASGAOKUHS-LLVKDONJSA-N 1 2 282.315 0.622 50 0 CCAALO O=C(COCC(F)(F)F)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000097197447 349632984 /nfs/dbraw/zinc/63/29/84/349632984.db2.gz IZNNUEVDPTXSPU-MRVPVSSYSA-N 1 2 277.246 0.893 50 0 CCAALO OCCn1ncc2c1nc[nH+]c2NC[C@H]1CCOC1 ZINC000097200326 349634024 /nfs/dbraw/zinc/63/40/24/349634024.db2.gz MRKBPEZMDXNNMJ-SECBINFHSA-N 1 2 263.301 0.267 50 0 CCAALO O=C(NCCCn1cc[nH+]c1)c1ccccc1-c1nn[nH]n1 ZINC000097641871 349645810 /nfs/dbraw/zinc/64/58/10/349645810.db2.gz CITQPVCWWYWHRU-UHFFFAOYSA-N 1 2 297.322 0.883 50 0 CCAALO COCn1nc(Br)nc1-n1cc[nH+]c1 ZINC000098213446 349654532 /nfs/dbraw/zinc/65/45/32/349654532.db2.gz ANBBXUJSKACGBV-UHFFFAOYSA-N 1 2 258.079 0.830 50 0 CCAALO CCc1[nH+]c(C)ccc1OCC(=O)N[C@@H]1COCC[C@H]1O ZINC000222573157 529730416 /nfs/dbraw/zinc/73/04/16/529730416.db2.gz HATVFJCXUPQXJZ-CHWSQXEVSA-N 1 2 294.351 0.597 50 0 CCAALO C[NH+]1CCN(NC(=S)NC(=O)c2ccccc2)CC1 ZINC000004674981 347999299 /nfs/dbraw/zinc/99/92/99/347999299.db2.gz MXCVBQAAYJPPBW-UHFFFAOYSA-N 1 2 278.381 0.453 50 0 CCAALO Cc1ccc(NC=C2C(=O)N(C)C(=S)N(C)C2=O)[nH+]c1 ZINC000005588130 348002691 /nfs/dbraw/zinc/00/26/91/348002691.db2.gz CHBMGDGUTAOHKK-UHFFFAOYSA-N 1 2 290.348 0.901 50 0 CCAALO CCOC(=O)N1CC[NH+](C[C@@H](O)COC(C)C)CC1 ZINC000019938333 348073823 /nfs/dbraw/zinc/07/38/23/348073823.db2.gz LNGHOSSVHMUVGN-GFCCVEGCSA-N 1 2 274.361 0.546 50 0 CCAALO Cc1ccc(OCC[N@@H+](C)Cc2nc(N)nc(N)n2)cc1 ZINC000015102769 348038305 /nfs/dbraw/zinc/03/83/05/348038305.db2.gz CTRXQGNDWBWEMP-UHFFFAOYSA-N 1 2 288.355 0.855 50 0 CCAALO Cc1ccc(OCC[N@H+](C)Cc2nc(N)nc(N)n2)cc1 ZINC000015102769 348038309 /nfs/dbraw/zinc/03/83/09/348038309.db2.gz CTRXQGNDWBWEMP-UHFFFAOYSA-N 1 2 288.355 0.855 50 0 CCAALO CC(=O)N1CC[NH+]([C@H](C)C(=O)NC(C)(C)C)CC1 ZINC000016335036 348046378 /nfs/dbraw/zinc/04/63/78/348046378.db2.gz MMKRYTSOHMIYAN-SNVBAGLBSA-N 1 2 255.362 0.454 50 0 CCAALO NC(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019345777 348060223 /nfs/dbraw/zinc/06/02/23/348060223.db2.gz PJFZSTVTOAARPQ-UHFFFAOYSA-N 1 2 277.324 0.018 50 0 CCAALO O=C(c1ccc(C[N@@H+]2CCNC(=O)C2)cc1)N1CCCC1 ZINC000028709630 348108302 /nfs/dbraw/zinc/10/83/02/348108302.db2.gz GIKSWZLNXBOSEN-UHFFFAOYSA-N 1 2 287.363 0.854 50 0 CCAALO O=C(c1ccc(C[N@H+]2CCNC(=O)C2)cc1)N1CCCC1 ZINC000028709630 348108307 /nfs/dbraw/zinc/10/83/07/348108307.db2.gz GIKSWZLNXBOSEN-UHFFFAOYSA-N 1 2 287.363 0.854 50 0 CCAALO C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000034651285 348151551 /nfs/dbraw/zinc/15/15/51/348151551.db2.gz XSXZGPXDHKXNLZ-UHFFFAOYSA-N 1 2 298.364 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HSLALPKLHWCFOZ-HBNTYKKESA-N 1 2 255.314 0.966 50 0 CCAALO C[C@@H]1CN(C(=O)C[NH+]2CCC(c3ccn[nH]3)CC2)CCO1 ZINC000058265339 348623695 /nfs/dbraw/zinc/62/36/95/348623695.db2.gz LJLRPVTWYSGILW-GFCCVEGCSA-N 1 2 292.383 0.836 50 0 CCAALO CC(=O)N1CCC[C@H]1C(=O)NCCCn1cc[nH+]c1 ZINC000065552676 348721486 /nfs/dbraw/zinc/72/14/86/348721486.db2.gz JLIHYRWPSCTZEU-LBPRGKRZSA-N 1 2 264.329 0.400 50 0 CCAALO CC(=O)N1CCCN(C(=O)N[C@@H](C)Cn2cc[nH+]c2)CC1 ZINC000065564404 348722070 /nfs/dbraw/zinc/72/20/70/348722070.db2.gz XATHBQGILHTZJW-LBPRGKRZSA-N 1 2 293.371 0.535 50 0 CCAALO CCn1cc[nH+]c1CN1CCN([C@H]2C[C@@H](C)OC2=O)CC1 ZINC000069489372 348847746 /nfs/dbraw/zinc/84/77/46/348847746.db2.gz GSDCUSHCLSFKLM-OLZOCXBDSA-N 1 2 292.383 0.725 50 0 CCAALO Cc1cnn(C[C@H]2CN(Cc3[nH+]ccn3C)CCO2)c1 ZINC000069451575 348845773 /nfs/dbraw/zinc/84/57/73/348845773.db2.gz YRFOKZLVFVALOZ-CYBMUJFWSA-N 1 2 275.356 0.826 50 0 CCAALO COCCc1noc(C[NH2+][C@H](C)Cn2cc(C)cn2)n1 ZINC000069455531 348845963 /nfs/dbraw/zinc/84/59/63/348845963.db2.gz ACGOTEXSTLIVMI-LLVKDONJSA-N 1 2 279.344 0.942 50 0 CCAALO c1ncn(C[C@@H]2CCC[N@@H+]2Cc2nnnn2C2CC2)n1 ZINC000069600909 348854223 /nfs/dbraw/zinc/85/42/23/348854223.db2.gz ZGOWZEHDVSXJGW-NSHDSACASA-N 1 2 274.332 0.264 50 0 CCAALO c1ncn(C[C@@H]2CCC[N@H+]2Cc2nnnn2C2CC2)n1 ZINC000069600909 348854230 /nfs/dbraw/zinc/85/42/30/348854230.db2.gz ZGOWZEHDVSXJGW-NSHDSACASA-N 1 2 274.332 0.264 50 0 CCAALO COCCCNC(=O)C[N@@H+]1CCC[C@@H]1[C@H](O)C(F)(F)F ZINC000069592908 348854429 /nfs/dbraw/zinc/85/44/29/348854429.db2.gz QWSYGSRHQHSUCU-KOLCDFICSA-N 1 2 298.305 0.527 50 0 CCAALO COCCCNC(=O)C[N@H+]1CCC[C@@H]1[C@H](O)C(F)(F)F ZINC000069592908 348854432 /nfs/dbraw/zinc/85/44/32/348854432.db2.gz QWSYGSRHQHSUCU-KOLCDFICSA-N 1 2 298.305 0.527 50 0 CCAALO CCn1ccnc1CN1CC[NH+](Cc2cnn(C)c2)CC1 ZINC000069652038 348856825 /nfs/dbraw/zinc/85/68/25/348856825.db2.gz KMDVLILXMVNYDB-UHFFFAOYSA-N 1 2 288.399 0.954 50 0 CCAALO CN1N=C(C(=O)N2CCC[C@H](n3cc[nH+]c3)C2)CCC1=O 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CN(C)c1cccc(C[N@H+](C)Cc2nc(N)nc(N)n2)c1 ZINC000089923098 349412928 /nfs/dbraw/zinc/41/29/28/349412928.db2.gz RHVWMYPXZPEBDP-UHFFFAOYSA-N 1 2 287.371 0.734 50 0 CCAALO CN(C)c1cccc(C[N@@H+](C)Cc2nc(N)nc(N)n2)c1 ZINC000089923098 349412931 /nfs/dbraw/zinc/41/29/31/349412931.db2.gz RHVWMYPXZPEBDP-UHFFFAOYSA-N 1 2 287.371 0.734 50 0 CCAALO CCn1cc[nH+]c1C1CCN(S(=O)(=O)N(C)C)CC1 ZINC000091547606 180187500 /nfs/dbraw/zinc/18/75/00/180187500.db2.gz OZBMGPPQFWNLLY-UHFFFAOYSA-N 1 2 286.401 0.889 50 0 CCAALO O=C(NCCc1[nH]cc[nH+]1)[C@@H]1CCCN1C(=O)C1CC1 ZINC000141130086 350452323 /nfs/dbraw/zinc/45/23/23/350452323.db2.gz BNVNNLODJABRQU-NSHDSACASA-N 1 2 276.340 0.469 50 0 CCAALO c1nc(N2CCOCC2)cc(N2CC[C@]3(CCOC3)C2)[nH+]1 ZINC000170614720 350848517 /nfs/dbraw/zinc/84/85/17/350848517.db2.gz JMRVWFUHFHEKQZ-HNNXBMFYSA-N 1 2 290.367 0.930 50 0 CCAALO c1nc(N2CC[C@]3(CCOC3)C2)cc(N2CCOCC2)[nH+]1 ZINC000170614720 350848519 /nfs/dbraw/zinc/84/85/19/350848519.db2.gz JMRVWFUHFHEKQZ-HNNXBMFYSA-N 1 2 290.367 0.930 50 0 CCAALO C[C@@H]1CN(Cc2nc(N(C)C)no2)C[C@@H]1[NH+]1CCOCC1 ZINC000192739391 351795428 /nfs/dbraw/zinc/79/54/28/351795428.db2.gz QSVQIRHBMCLCKQ-NEPJUHHUSA-N 1 2 295.387 0.288 50 0 CCAALO C[C@@H]1C[N@H+](Cc2nc(N(C)C)no2)C[C@@H]1N1CCOCC1 ZINC000192739391 351795432 /nfs/dbraw/zinc/79/54/32/351795432.db2.gz QSVQIRHBMCLCKQ-NEPJUHHUSA-N 1 2 295.387 0.288 50 0 CCAALO C[C@@H]1C[N@@H+](Cc2nc(N(C)C)no2)C[C@@H]1N1CCOCC1 ZINC000192739391 351795435 /nfs/dbraw/zinc/79/54/35/351795435.db2.gz QSVQIRHBMCLCKQ-NEPJUHHUSA-N 1 2 295.387 0.288 50 0 CCAALO CN(C)c1noc(C[N@@H+]2CCC[C@@H](Cn3ccnn3)C2)n1 ZINC000192768166 351796840 /nfs/dbraw/zinc/79/68/40/351796840.db2.gz MHIOIEFTRREKRJ-LLVKDONJSA-N 1 2 291.359 0.639 50 0 CCAALO CN(C)c1noc(C[N@H+]2CCC[C@@H](Cn3ccnn3)C2)n1 ZINC000192768166 351796841 /nfs/dbraw/zinc/79/68/41/351796841.db2.gz MHIOIEFTRREKRJ-LLVKDONJSA-N 1 2 291.359 0.639 50 0 CCAALO CS(=O)(=O)C[C@@H]1CCC[N@H+](Cc2cccnc2N)C1 ZINC000216393512 351940812 /nfs/dbraw/zinc/94/08/12/351940812.db2.gz 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/nfs/dbraw/zinc/96/75/41/351967541.db2.gz DSESJTUXIFCXPS-UHFFFAOYSA-N 1 2 298.350 0.845 50 0 CCAALO C[C@@H](C(=O)N1C[C@@H](C)O[C@@H](C)C1)N1CCn2cc[nH+]c2C1 ZINC000222208007 351981760 /nfs/dbraw/zinc/98/17/60/351981760.db2.gz HOPCINRXSASOKR-XQQFMLRXSA-N 1 2 292.383 0.723 50 0 CCAALO Cc1nc(N2CCC[C@@H](c3n[nH]c(=O)o3)C2)cc[nH+]1 ZINC000225812460 352014916 /nfs/dbraw/zinc/01/49/16/352014916.db2.gz NFIPZKFAWLBXMY-SECBINFHSA-N 1 2 261.285 0.845 50 0 CCAALO CC[N@H+](Cc1nc(CSC)no1)[C@H]1COC[C@@H]1O ZINC000244707957 352311478 /nfs/dbraw/zinc/31/14/78/352311478.db2.gz KKSGAHKWSPFOFW-IUCAKERBSA-N 1 2 273.358 0.514 50 0 CCAALO CC[N@@H+](Cc1nc(CSC)no1)[C@H]1COC[C@@H]1O ZINC000244707957 352311483 /nfs/dbraw/zinc/31/14/83/352311483.db2.gz KKSGAHKWSPFOFW-IUCAKERBSA-N 1 2 273.358 0.514 50 0 CCAALO O=c1[nH]ccn1CC[N@@H+]1CCC[C@H](c2ccn[nH]2)C1 ZINC000244794581 352313020 /nfs/dbraw/zinc/31/30/20/352313020.db2.gz QPKGKAFUBGXLPC-NSHDSACASA-N 1 2 261.329 0.779 50 0 CCAALO CNC(=O)C[C@H](C)[N@H+](C)Cc1nc(CSC)no1 ZINC000244874841 352314267 /nfs/dbraw/zinc/31/42/67/352314267.db2.gz XIDPOGPHWUESPD-QMMMGPOBSA-N 1 2 272.374 0.889 50 0 CCAALO CNC(=O)C[C@H](C)[N@@H+](C)Cc1nc(CSC)no1 ZINC000244874841 352314270 /nfs/dbraw/zinc/31/42/70/352314270.db2.gz XIDPOGPHWUESPD-QMMMGPOBSA-N 1 2 272.374 0.889 50 0 CCAALO CS(=O)(=O)N1CCCN(Cc2[nH+]ccn2C2CC2)CC1 ZINC000252505762 352518083 /nfs/dbraw/zinc/51/80/83/352518083.db2.gz VTNGSXLXQKLDMJ-UHFFFAOYSA-N 1 2 298.412 0.685 50 0 CCAALO CCc1nc(CN(C)[C@H]2CC[N@@H+]([C@H]3CCOC3=O)C2)no1 ZINC000257366470 352553580 /nfs/dbraw/zinc/55/35/80/352553580.db2.gz ZWFXJVBQYSFLEF-QWRGUYRKSA-N 1 2 294.355 0.454 50 0 CCAALO CCc1nc(CN(C)[C@H]2CC[N@H+]([C@H]3CCOC3=O)C2)no1 ZINC000257366470 352553582 /nfs/dbraw/zinc/55/35/82/352553582.db2.gz ZWFXJVBQYSFLEF-QWRGUYRKSA-N 1 2 294.355 0.454 50 0 CCAALO Cc1cncc(CN2CCO[C@@H](C[N@@H+](C)CC(N)=O)C2)c1 ZINC000282018034 353392184 /nfs/dbraw/zinc/39/21/84/353392184.db2.gz KBYVKVNTCVRHBU-AWEZNQCLSA-N 1 2 292.383 0.008 50 0 CCAALO Cc1cncc(CN2CCO[C@@H](C[N@H+](C)CC(N)=O)C2)c1 ZINC000282018034 353392186 /nfs/dbraw/zinc/39/21/86/353392186.db2.gz KBYVKVNTCVRHBU-AWEZNQCLSA-N 1 2 292.383 0.008 50 0 CCAALO O=C(NC1CC[NH+](Cc2cccnc2)CC1)c1cnn[nH]1 ZINC000299798452 354054335 /nfs/dbraw/zinc/05/43/35/354054335.db2.gz SFBZBHVRYFPCET-UHFFFAOYSA-N 1 2 286.339 0.594 50 0 CCAALO CCn1nccc1C(=O)NC[C@H]1Cn2cccc2C[N@@H+]1C ZINC000409420097 358110762 /nfs/dbraw/zinc/11/07/62/358110762.db2.gz LMPMYQPJLMDFFH-ZDUSSCGKSA-N 1 2 287.367 0.949 50 0 CCAALO CCn1nccc1C(=O)NC[C@H]1Cn2cccc2C[N@H+]1C ZINC000409420097 358110767 /nfs/dbraw/zinc/11/07/67/358110767.db2.gz LMPMYQPJLMDFFH-ZDUSSCGKSA-N 1 2 287.367 0.949 50 0 CCAALO O=C(CCn1cncn1)N1CCC(Cn2cc[nH+]c2)CC1 ZINC000584889160 359229383 /nfs/dbraw/zinc/22/93/83/359229383.db2.gz XFQNEOFFHPMZQQ-UHFFFAOYSA-N 1 2 288.355 0.804 50 0 CCAALO Cc1[nH]nc(CCC(=O)N2CC[N@@H+](C)[C@H](CCO)C2)c1C ZINC000584893206 359232911 /nfs/dbraw/zinc/23/29/11/359232911.db2.gz MXEQEWVZCNZVFS-CYBMUJFWSA-N 1 2 294.399 0.484 50 0 CCAALO Cc1[nH]nc(CCC(=O)N2CC[N@H+](C)[C@H](CCO)C2)c1C ZINC000584893206 359232914 /nfs/dbraw/zinc/23/29/14/359232914.db2.gz MXEQEWVZCNZVFS-CYBMUJFWSA-N 1 2 294.399 0.484 50 0 CCAALO O=C(CCn1cnnn1)NCCc1cn2ccccc2[nH+]1 ZINC000584884436 359223652 /nfs/dbraw/zinc/22/36/52/359223652.db2.gz BVGLNFSFMURGHN-UHFFFAOYSA-N 1 2 285.311 0.070 50 0 CCAALO CC[N@@H+]1CCOC[C@H]1C(=O)NCCc1ccco1 ZINC000330661127 203090420 /nfs/dbraw/zinc/09/04/20/203090420.db2.gz OJXFICMNJNUPGU-LBPRGKRZSA-N 1 2 252.314 0.659 50 0 CCAALO CC[N@H+]1CCOC[C@H]1C(=O)NCCc1ccco1 ZINC000330661127 203090423 /nfs/dbraw/zinc/09/04/23/203090423.db2.gz OJXFICMNJNUPGU-LBPRGKRZSA-N 1 2 252.314 0.659 50 0 CCAALO CCOCC[N@@H+]1CCN(S(=O)(=O)NC2CC2)C[C@@H]1C ZINC000331915800 204290914 /nfs/dbraw/zinc/29/09/14/204290914.db2.gz DVIQVFZNEKSRPI-NSHDSACASA-N 1 2 291.417 0.026 50 0 CCAALO CCOCC[N@H+]1CCN(S(=O)(=O)NC2CC2)C[C@@H]1C ZINC000331915800 204290917 /nfs/dbraw/zinc/29/09/17/204290917.db2.gz 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/nfs/dbraw/zinc/88/08/85/388880885.db2.gz XPSJDYAKTVPOMY-NSHDSACASA-N 1 2 264.329 0.972 50 0 CCAALO C[C@H](C[NH+]1CCOCC1)NC(=O)CC(F)(F)F ZINC000046889846 388878050 /nfs/dbraw/zinc/87/80/50/388878050.db2.gz UJOKUCQCNAWKME-MRVPVSSYSA-N 1 2 254.252 0.776 50 0 CCAALO Cc1nc(C[N@@H+]2CCC[C@H]2CS(N)(=O)=O)oc1C ZINC000079311695 388995273 /nfs/dbraw/zinc/99/52/73/388995273.db2.gz ONQZWUXXNWUZLE-JTQLQIEISA-N 1 2 273.358 0.544 50 0 CCAALO Cc1nc(C[N@H+]2CCC[C@H]2CS(N)(=O)=O)oc1C ZINC000079311695 388995277 /nfs/dbraw/zinc/99/52/77/388995277.db2.gz ONQZWUXXNWUZLE-JTQLQIEISA-N 1 2 273.358 0.544 50 0 CCAALO C[C@@H]1CN(C(=O)C[N@@H+]2C[C@H](C)OC[C@H]2C)CCO1 ZINC000105761211 389087814 /nfs/dbraw/zinc/08/78/14/389087814.db2.gz NKULDUXJYMCAGB-UTUOFQBUSA-N 1 2 256.346 0.343 50 0 CCAALO C[C@@H]1CN(C(=O)C[N@H+]2C[C@H](C)OC[C@H]2C)CCO1 ZINC000105761211 389087817 /nfs/dbraw/zinc/08/78/17/389087817.db2.gz NKULDUXJYMCAGB-UTUOFQBUSA-N 1 2 256.346 0.343 50 0 CCAALO Cc1nnc(C[N@@H+]2CC[C@@H]3OCc4cnnn4[C@H]3C2)o1 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O=C(NCCc1c[nH]c[nH+]1)N1CCC2(CNC(=O)O2)CC1 ZINC000426551948 389672722 /nfs/dbraw/zinc/67/27/22/389672722.db2.gz HTMIKQVSXXAFHG-UHFFFAOYSA-N 1 2 293.327 0.236 50 0 CCAALO Cc1c[nH]c(CN(C)C(=O)NCC(C)(C)CO)[nH+]1 ZINC000426700128 389677101 /nfs/dbraw/zinc/67/71/01/389677101.db2.gz YWSIGEXWCIVOJT-UHFFFAOYSA-N 1 2 254.334 0.878 50 0 CCAALO O[C@@H]1C[N@H+](Cc2c(F)cccc2F)C[C@H]1n1ccnn1 ZINC000585116166 390357231 /nfs/dbraw/zinc/35/72/31/390357231.db2.gz JMFLKSFGEQKZEW-CHWSQXEVSA-N 1 2 280.278 0.974 50 0 CCAALO O[C@@H]1C[N@@H+](Cc2c(F)cccc2F)C[C@H]1n1ccnn1 ZINC000585116166 390357236 /nfs/dbraw/zinc/35/72/36/390357236.db2.gz JMFLKSFGEQKZEW-CHWSQXEVSA-N 1 2 280.278 0.974 50 0 CCAALO CCn1cc[nH+]c1[C@H](C)NC(=O)N[C@@H]1CCCN(C)C1=O ZINC000527991700 390727272 /nfs/dbraw/zinc/72/72/72/390727272.db2.gz WLQVCKMBUJQDQU-WDEREUQCSA-N 1 2 293.371 0.884 50 0 CCAALO COCCc1noc(C2CN(C(=O)Cn3cc[nH+]c3)C2)n1 ZINC000575549493 390841430 /nfs/dbraw/zinc/84/14/30/390841430.db2.gz LTURBUQHJHSJAK-UHFFFAOYSA-N 1 2 291.311 0.081 50 0 CCAALO NC(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000084544163 135033736 /nfs/dbraw/zinc/03/37/36/135033736.db2.gz PFFZEJRJNHIZRG-UHFFFAOYSA-N 1 2 253.733 0.947 50 0 CCAALO O=C(NCc1cn2ccccc2[nH+]1)[C@H]1CCS(=O)(=O)C1 ZINC000007775826 170301223 /nfs/dbraw/zinc/30/12/23/170301223.db2.gz YVCGTAKQNVGXQQ-JTQLQIEISA-N 1 2 293.348 0.385 50 0 CCAALO COC(=O)C[N@H+](C[C@H]1CCCO1)C[C@@H]1CCCO1 ZINC000047775838 411650802 /nfs/dbraw/zinc/65/08/02/411650802.db2.gz BIKAVKSBVANGNW-TXEJJXNPSA-N 1 2 257.330 0.819 50 0 CCAALO COC(=O)C[N@@H+](C[C@H]1CCCO1)C[C@@H]1CCCO1 ZINC000047775838 411650807 /nfs/dbraw/zinc/65/08/07/411650807.db2.gz BIKAVKSBVANGNW-TXEJJXNPSA-N 1 2 257.330 0.819 50 0 CCAALO NC(=O)CC1CC[NH+](Cc2nnnn2C2CC2)CC1 ZINC000048025280 411652562 /nfs/dbraw/zinc/65/25/62/411652562.db2.gz BDRLMJUFGCJULZ-UHFFFAOYSA-N 1 2 264.333 0.095 50 0 CCAALO CO[C@@H]1C[C@@H](c2nnc(C)[nH]2)[N@H+](CCc2cnn(C)c2)C1 ZINC000284564211 196084943 /nfs/dbraw/zinc/08/49/43/196084943.db2.gz ISYUDGDKLQUQLK-OLZOCXBDSA-N 1 2 290.371 0.851 50 0 CCAALO CO[C@@H]1C[C@@H](c2nnc(C)[nH]2)[N@@H+](CCc2cnn(C)c2)C1 ZINC000284564211 196084945 /nfs/dbraw/zinc/08/49/45/196084945.db2.gz ISYUDGDKLQUQLK-OLZOCXBDSA-N 1 2 290.371 0.851 50 0 CCAALO OCCN1CC[NH+](C[C@@H](O)COc2ccccc2F)CC1 ZINC000020294297 171134092 /nfs/dbraw/zinc/13/40/92/171134092.db2.gz LYVMZVTVWDWCEE-CYBMUJFWSA-N 1 2 298.358 0.175 50 0 CCAALO O=C(NCCc1c[nH+]c[nH]1)c1cccc(-n2cnnn2)c1 ZINC000020427152 171192511 /nfs/dbraw/zinc/19/25/11/171192511.db2.gz GYZPSGAXZYEGPU-UHFFFAOYSA-N 1 2 283.295 0.358 50 0 CCAALO O=C(NCCc1c[nH]c[nH+]1)c1cccc(-n2cnnn2)c1 ZINC000020427152 171192514 /nfs/dbraw/zinc/19/25/14/171192514.db2.gz GYZPSGAXZYEGPU-UHFFFAOYSA-N 1 2 283.295 0.358 50 0 CCAALO CN(C)c1ccc(Cc2c(N)nc(N)[nH+]c2N)cc1 ZINC000038600126 174149170 /nfs/dbraw/zinc/14/91/70/174149170.db2.gz NETUIOZVDFYYGS-UHFFFAOYSA-N 1 2 258.329 0.880 50 0 CCAALO C[N@H+](CC(=O)N[C@H]1CCCCNC1=O)Cc1ccco1 ZINC000040513627 174305850 /nfs/dbraw/zinc/30/58/50/174305850.db2.gz OJJHALLDQIPJPH-LBPRGKRZSA-N 1 2 279.340 0.496 50 0 CCAALO C[N@@H+](CC(=O)N[C@H]1CCCCNC1=O)Cc1ccco1 ZINC000040513627 174305851 /nfs/dbraw/zinc/30/58/51/174305851.db2.gz OJJHALLDQIPJPH-LBPRGKRZSA-N 1 2 279.340 0.496 50 0 CCAALO CCCn1nc(C(=O)N[C@@H](C)Cn2cc[nH+]c2)ccc1=O ZINC000040522592 174311050 /nfs/dbraw/zinc/31/10/50/174311050.db2.gz QZSYPZFJFQOXQR-NSHDSACASA-N 1 2 289.339 0.668 50 0 CCAALO CN(C)c1cc(C(=O)NCCn2cc[nH+]c2)ccn1 ZINC000040540859 174322312 /nfs/dbraw/zinc/32/23/12/174322312.db2.gz PJHXYPDHOFQLQE-UHFFFAOYSA-N 1 2 259.313 0.774 50 0 CCAALO [NH3+][C@H]1CCN(C(=O)C2=NN(c3ccc(F)cc3)CC2=O)C1 ZINC000662404141 414714931 /nfs/dbraw/zinc/71/49/31/414714931.db2.gz KXBSFIHZJQGCEE-JTQLQIEISA-N 1 2 290.298 0.890 50 0 CCAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(N)=O)cc1C ZINC000072125648 176320767 /nfs/dbraw/zinc/32/07/67/176320767.db2.gz HAMZIXJQJAPHND-GFCCVEGCSA-N 1 2 291.351 0.179 50 0 CCAALO COc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(N)=O)cc1C ZINC000072125648 176320768 /nfs/dbraw/zinc/32/07/68/176320768.db2.gz HAMZIXJQJAPHND-GFCCVEGCSA-N 1 2 291.351 0.179 50 0 CCAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)COc1cc(C)on1)C2 ZINC000072278923 176357664 /nfs/dbraw/zinc/35/76/64/176357664.db2.gz GMAKANCTZSMKCY-LLVKDONJSA-N 1 2 290.323 0.998 50 0 CCAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)Cc1cnn(C)c1)C2 ZINC000072280630 176358212 /nfs/dbraw/zinc/35/82/12/176358212.db2.gz LWDZUYOHOXQJJD-GFCCVEGCSA-N 1 2 273.340 0.599 50 0 CCAALO C[C@H]1C[N@H+](Cc2cnn(C)c2)CCN1Cc1cnn(C)c1 ZINC000078813075 177391774 /nfs/dbraw/zinc/39/17/74/177391774.db2.gz UGXUYBWLICHTIR-ZDUSSCGKSA-N 1 2 288.399 0.860 50 0 CCAALO C[C@H]1C[N@@H+](Cc2cnn(C)c2)CCN1Cc1cnn(C)c1 ZINC000078813075 177391776 /nfs/dbraw/zinc/39/17/76/177391776.db2.gz UGXUYBWLICHTIR-ZDUSSCGKSA-N 1 2 288.399 0.860 50 0 CCAALO C[C@H]1CN(Cc2cnn(C)c2)CC[N@@H+]1Cc1cnn(C)c1 ZINC000078813075 177391779 /nfs/dbraw/zinc/39/17/79/177391779.db2.gz UGXUYBWLICHTIR-ZDUSSCGKSA-N 1 2 288.399 0.860 50 0 CCAALO C[C@H]1CN(Cc2cnn(C)c2)CC[N@H+]1Cc1cnn(C)c1 ZINC000078813075 177391781 /nfs/dbraw/zinc/39/17/81/177391781.db2.gz UGXUYBWLICHTIR-ZDUSSCGKSA-N 1 2 288.399 0.860 50 0 CCAALO c1cnc(N2CCCO[C@@H](C[NH+]3CCOCC3)C2)nc1 ZINC000091536309 544527592 /nfs/dbraw/zinc/52/75/92/544527592.db2.gz UYHBDXXBWLVXFG-ZDUSSCGKSA-N 1 2 278.356 0.404 50 0 CCAALO CC1=C(C(N)=O)[C@H](c2ccncc2)N2N=CNC2=[NH+]1 ZINC000000071290 278488860 /nfs/dbraw/zinc/48/88/60/278488860.db2.gz RJTOZNKQVTXOCY-JTQLQIEISA-N 1 2 256.269 0.100 50 0 CCAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)c1cnccn1)C2 ZINC000097198606 279001660 /nfs/dbraw/zinc/00/16/60/279001660.db2.gz TTYGESMLQLMTLR-SNVBAGLBSA-N 1 2 257.297 0.726 50 0 CCAALO NNc1cnc2cc(S(=O)(=O)N3CCCC3)ccc2[nH+]1 ZINC000015829644 295279976 /nfs/dbraw/zinc/27/99/76/295279976.db2.gz CVMROEYUVPDYNF-UHFFFAOYSA-N 1 2 293.352 0.700 50 0 CCAALO C[C@H]1C[NH+](CCN2C(=O)NC(C)(C)C2=O)C[C@H](C)O1 ZINC000028081141 300257569 /nfs/dbraw/zinc/25/75/69/300257569.db2.gz UROUTOLRSXBOSE-UWVGGRQHSA-N 1 2 269.345 0.426 50 0 CCAALO CC(C)[C@H](NC(=O)N1CC(O)C1)c1[nH+]ccn1C ZINC000534593359 328318870 /nfs/dbraw/zinc/31/88/70/328318870.db2.gz OMBMTXIJFCFXIX-JTQLQIEISA-N 1 2 252.318 0.503 50 0 CCAALO CC(C)[C@H](NC(=O)CSCC(N)=O)c1[nH+]ccn1C ZINC000534641746 328328778 /nfs/dbraw/zinc/32/87/78/328328778.db2.gz MZPQFCHQTDTJSF-NSHDSACASA-N 1 2 284.385 0.452 50 0 CCAALO CO[C@H]1COC[C@@H]1NC(=O)Cc1ccc2[nH]c(C)[nH+]c2c1 ZINC000534635614 328333548 /nfs/dbraw/zinc/33/35/48/328333548.db2.gz HZODVFNZECNPAT-KBPBESRZSA-N 1 2 289.335 0.944 50 0 CCAALO CO[C@H]1COC[C@@H]1NC(=O)Cc1ccc2[nH+]c(C)[nH]c2c1 ZINC000534635614 328333549 /nfs/dbraw/zinc/33/35/49/328333549.db2.gz HZODVFNZECNPAT-KBPBESRZSA-N 1 2 289.335 0.944 50 0 CCAALO CC[C@H](NC(=O)CSc1nc(N)n[nH]1)c1[nH]cc(C)[nH+]1 ZINC000670434647 545234634 /nfs/dbraw/zinc/23/46/34/545234634.db2.gz DJYNVYJQNXZWTB-ZETCQYMHSA-N 1 2 295.372 0.778 50 0 CCAALO CCCn1nccc1S(=O)(=O)N1CC[N@H+](C)[C@@H](C)C1 ZINC000670452000 545236116 /nfs/dbraw/zinc/23/61/16/545236116.db2.gz UXEZTCKPRITDJS-NSHDSACASA-N 1 2 286.401 0.618 50 0 CCAALO CCCn1nccc1S(=O)(=O)N1CC[N@@H+](C)[C@@H](C)C1 ZINC000670452000 545236117 /nfs/dbraw/zinc/23/61/17/545236117.db2.gz UXEZTCKPRITDJS-NSHDSACASA-N 1 2 286.401 0.618 50 0 CCAALO Cn1cnc2c1CC[N@H+](C[C@H](O)COC[C@H]1CCCO1)C2 ZINC000257365293 567927545 /nfs/dbraw/zinc/92/75/45/567927545.db2.gz FKJZPPHFAWNVRX-QWHCGFSZSA-N 1 2 295.383 0.335 50 0 CCAALO Cn1cnc2c1CC[N@@H+](C[C@H](O)COC[C@H]1CCCO1)C2 ZINC000257365293 567927546 /nfs/dbraw/zinc/92/75/46/567927546.db2.gz FKJZPPHFAWNVRX-QWHCGFSZSA-N 1 2 295.383 0.335 50 0 CCAALO Cn1c[nH+]c2c1CCN(C[C@H](O)COC[C@H]1CCCO1)C2 ZINC000257365293 567927547 /nfs/dbraw/zinc/92/75/47/567927547.db2.gz FKJZPPHFAWNVRX-QWHCGFSZSA-N 1 2 295.383 0.335 50 0 CCAALO CCN(CC[NH+]1CCOCC1)C(=O)C[C@@H]1CCCOC1 ZINC000952992304 615047712 /nfs/dbraw/zinc/04/77/12/615047712.db2.gz ZHJISVDTXMRYQJ-AWEZNQCLSA-N 1 2 284.400 0.984 50 0 CCAALO CN(CCN1CCOCC1)C(=O)C1(Cn2cc[nH+]c2)CC1 ZINC000823618857 821527430 /nfs/dbraw/zinc/52/74/30/821527430.db2.gz RIDAYGPKHOEZHJ-UHFFFAOYSA-N 1 2 292.383 0.454 50 0 CCAALO O=C(CC[NH2+]Cc1nnc[nH]1)Nc1nccs1 ZINC000065405334 822240425 /nfs/dbraw/zinc/24/04/25/822240425.db2.gz BOOWJJHBJLMXCE-UHFFFAOYSA-N 1 2 252.303 0.380 50 0 CCAALO Cn1ncc2c1nc(N[C@@H]1CCC[N@H+](CCF)C1)[nH]c2=O ZINC000585092411 839595982 /nfs/dbraw/zinc/59/59/82/839595982.db2.gz VJUQUXQAOBBVDL-SECBINFHSA-N 1 2 294.334 0.337 50 0 CCAALO Cn1ncc2c1nc(N[C@@H]1CCC[N@@H+](CCF)C1)[nH]c2=O ZINC000585092411 839595988 /nfs/dbraw/zinc/59/59/88/839595988.db2.gz VJUQUXQAOBBVDL-SECBINFHSA-N 1 2 294.334 0.337 50 0 CCAALO Cc1nn2c(c1I)C[NH2+]CC2 ZINC000725343683 850232527 /nfs/dbraw/zinc/23/25/27/850232527.db2.gz YFNZXBXDCCKCCT-UHFFFAOYSA-N 1 2 263.082 0.899 50 0 CCAALO Cc1nc(NCc2n[nH]c(=O)[nH]2)cc([C@H]2CCC[NH2+]C2)n1 ZINC000067908646 853868682 /nfs/dbraw/zinc/86/86/82/853868682.db2.gz MLKGXTDAWVGYBF-VIFPVBQESA-N 1 2 289.343 0.276 50 0 CCAALO CCCN1C[C@@H](C(=O)N2CCn3c[nH+]cc3C2)CCC1=O ZINC000072152233 854028264 /nfs/dbraw/zinc/02/82/64/854028264.db2.gz UQLHZFMSKRGXJG-LBPRGKRZSA-N 1 2 290.367 0.874 50 0 CCAALO CN(C[C@H]1CN(Cc2[nH]cc[nH+]2)CCO1)c1cccnn1 ZINC000095402335 349608462 /nfs/dbraw/zinc/60/84/62/349608462.db2.gz SDYDZAZFOYITCI-LBPRGKRZSA-N 1 2 288.355 0.537 50 0 CCAALO C[C@H]1C[C@@H](CNC(=O)NCC[NH+]2CCOCC2)CCO1 ZINC000095457439 349612382 /nfs/dbraw/zinc/61/23/82/349612382.db2.gz VBCACLGMDRYIFC-STQMWFEESA-N 1 2 285.388 0.433 50 0 CCAALO CC(C)C(=O)N1CCC[C@H](c2[nH+]ccn2CC(N)=O)C1 ZINC000095499849 349614369 /nfs/dbraw/zinc/61/43/69/349614369.db2.gz GUGWOLOLFXHCEY-NSHDSACASA-N 1 2 278.356 0.730 50 0 CCAALO CNC(=O)[C@H]1C[N@H+](C[C@H](O)c2ccc(F)cc2)CCO1 ZINC000097082041 349627129 /nfs/dbraw/zinc/62/71/29/349627129.db2.gz SZXXOEPIWZTZDB-QWHCGFSZSA-N 1 2 282.315 0.306 50 0 CCAALO CNC(=O)[C@H]1C[N@@H+](C[C@H](O)c2ccc(F)cc2)CCO1 ZINC000097082041 349627132 /nfs/dbraw/zinc/62/71/32/349627132.db2.gz SZXXOEPIWZTZDB-QWHCGFSZSA-N 1 2 282.315 0.306 50 0 CCAALO CCn1cnnc1CNc1[nH+]cnc2c1cnn2CCO ZINC000097200251 349633592 /nfs/dbraw/zinc/63/35/92/349633592.db2.gz GTWHXYVYNWDNQN-UHFFFAOYSA-N 1 2 288.315 0.042 50 0 CCAALO O=C1OCC[C@@H]1[NH2+]C[C@@H]1CCCN1c1cccnn1 ZINC000106867819 349733773 /nfs/dbraw/zinc/73/37/73/349733773.db2.gz ITVXMQHTEMZERK-QWRGUYRKSA-N 1 2 262.313 0.351 50 0 CCAALO COC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)c1ccccc1 ZINC000001640064 347958702 /nfs/dbraw/zinc/95/87/02/347958702.db2.gz POUMRJPRROOAGQ-LBPRGKRZSA-N 1 2 273.292 0.924 50 0 biogenic,in-vitro CCAALO COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)c1ccccc1 ZINC000001640064 347958704 /nfs/dbraw/zinc/95/87/04/347958704.db2.gz POUMRJPRROOAGQ-LBPRGKRZSA-N 1 2 273.292 0.924 50 0 biogenic,in-vitro CCAALO O=C(C[C@H]1[NH2+]CCNC1=O)Nc1ccc(F)cc1 ZINC000000533844 347950089 /nfs/dbraw/zinc/95/00/89/347950089.db2.gz FUGCPGSWUPZYDI-SNVBAGLBSA-N 1 2 251.261 0.242 50 0 CCAALO C[NH+]1CCN(S(=O)(=O)c2ccc(=S)[nH]c2)CC1 ZINC000003888785 347987257 /nfs/dbraw/zinc/98/72/57/347987257.db2.gz YTWZQZFAIKAHFG-UHFFFAOYSA-N 1 2 273.383 0.306 50 0 CCAALO O=C(Cc1cccs1)NCC[NH+]1CCOCC1 ZINC000019792627 348070124 /nfs/dbraw/zinc/07/01/24/348070124.db2.gz QPBCBQNJJPLODZ-UHFFFAOYSA-N 1 2 254.355 0.739 50 0 CCAALO O=C(OCC[NH+]1CCOCC1)[C@H]1COc2ccccc2O1 ZINC000020058034 348075618 /nfs/dbraw/zinc/07/56/18/348075618.db2.gz RHPWNBLSCKLIEB-CQSZACIVSA-N 1 2 293.319 0.702 50 0 CCAALO O=C(c1cnsn1)N1CCN(c2cccc[nH+]2)CC1 ZINC000018254941 348056936 /nfs/dbraw/zinc/05/69/36/348056936.db2.gz WWDZIUDGOAWEQI-UHFFFAOYSA-N 1 2 275.337 0.896 50 0 CCAALO C[C@H]1C[N@H+](CCC(=O)Nc2sccc2C(N)=O)CCO1 ZINC000028894093 348109210 /nfs/dbraw/zinc/10/92/10/348109210.db2.gz SGGYHCNPRAAMPY-VIFPVBQESA-N 1 2 297.380 0.896 50 0 CCAALO C[C@H]1C[N@@H+](CCC(=O)Nc2sccc2C(N)=O)CCO1 ZINC000028894093 348109213 /nfs/dbraw/zinc/10/92/13/348109213.db2.gz SGGYHCNPRAAMPY-VIFPVBQESA-N 1 2 297.380 0.896 50 0 CCAALO Cc1n[nH]cc1C[NH+]1CCN(Cc2nccn2C)CC1 ZINC000032511847 348134318 /nfs/dbraw/zinc/13/43/18/348134318.db2.gz OXDUVNARGQHVJW-UHFFFAOYSA-N 1 2 274.372 0.769 50 0 CCAALO CCNC(=O)C[NH+]1CCN(c2ncnc3ccccc32)CC1 ZINC000032770078 348138539 /nfs/dbraw/zinc/13/85/39/348138539.db2.gz NNXBTDITMBQWGZ-UHFFFAOYSA-N 1 2 299.378 0.888 50 0 CCAALO CCCC[N@H+](CC(N)=O)CC(=O)NCc1ccco1 ZINC000032927242 348141335 /nfs/dbraw/zinc/14/13/35/348141335.db2.gz WTNSIIUDKZMCLA-UHFFFAOYSA-N 1 2 267.329 0.483 50 0 CCAALO CCCC[N@@H+](CC(N)=O)CC(=O)NCc1ccco1 ZINC000032927242 348141339 /nfs/dbraw/zinc/14/13/39/348141339.db2.gz WTNSIIUDKZMCLA-UHFFFAOYSA-N 1 2 267.329 0.483 50 0 CCAALO CS(=O)(=O)N1CC[NH+](CCc2cccs2)CC1 ZINC000033893120 348147850 /nfs/dbraw/zinc/14/78/50/348147850.db2.gz WSDCCNRXNGOKPV-UHFFFAOYSA-N 1 2 274.411 0.868 50 0 CCAALO CN(C)c1cc(CNC(=O)c2ccc[nH]c2=O)cc[nH+]1 ZINC000036395236 348166844 /nfs/dbraw/zinc/16/68/44/348166844.db2.gz KWGGSZMDPOSJCG-UHFFFAOYSA-N 1 2 272.308 0.766 50 0 CCAALO COC(=O)c1ccccc1O[C@@H]1C[NH2+][C@H](C(=O)OC)C1 ZINC000042783155 348294612 /nfs/dbraw/zinc/29/46/12/348294612.db2.gz POKPPSGEBMJUBT-ONGXEEELSA-N 1 2 279.292 0.756 50 0 CCAALO COC(=O)c1ccccc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000047033133 348370100 /nfs/dbraw/zinc/37/01/00/348370100.db2.gz LXTNMGLLBQODQQ-UHFFFAOYSA-N 1 2 298.364 0.409 50 0 CCAALO CCCn1[nH]ccc1=NC(=O)C[NH2+]CCn1cc(C)cn1 ZINC000254833805 352538785 /nfs/dbraw/zinc/53/87/85/352538785.db2.gz LSDDGUKVHCKBFU-UHFFFAOYSA-N 1 2 290.371 0.448 50 0 CCAALO CC(=O)N[C@@H]1CCCN(C(=O)N[C@H](C)Cn2cc[nH+]c2)C1 ZINC000065452721 348717258 /nfs/dbraw/zinc/71/72/58/348717258.db2.gz TZKDWBKLCBLOBB-DGCLKSJQSA-N 1 2 293.371 0.582 50 0 CCAALO CC(=O)N[C@H]1CCCN(C(=O)N[C@@H](C)Cn2cc[nH+]c2)C1 ZINC000065452709 348717688 /nfs/dbraw/zinc/71/76/88/348717688.db2.gz TZKDWBKLCBLOBB-AAEUAGOBSA-N 1 2 293.371 0.582 50 0 CCAALO CCOC(=O)[C@@H](C)N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000065498102 348719699 /nfs/dbraw/zinc/71/96/99/348719699.db2.gz OZXJMHISQPTSHJ-CYBMUJFWSA-N 1 2 297.399 0.178 50 0 CCAALO CC(C)CN1C[C@@H](C(=O)N2CCc3[nH]c[nH+]c3C2)CC1=O ZINC000065528547 348720333 /nfs/dbraw/zinc/72/03/33/348720333.db2.gz 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C[N@H+](Cc1c[nH]nc1C(=O)[O-])C[C@H]1CCC[NH+](CCO)C1 ZINC000828760502 821831256 /nfs/dbraw/zinc/83/12/56/821831256.db2.gz ZWZNKWWQURCMAA-LLVKDONJSA-N 1 2 296.371 0.244 50 0 CCAALO C[NH+](Cc1c[nH]nc1C(=O)[O-])C[C@H]1CCC[N@H+](CCO)C1 ZINC000828760502 821831264 /nfs/dbraw/zinc/83/12/64/821831264.db2.gz ZWZNKWWQURCMAA-LLVKDONJSA-N 1 2 296.371 0.244 50 0 CCAALO C[NH+](Cc1c[nH]nc1C(=O)[O-])C[C@H]1CCC[N@@H+](CCO)C1 ZINC000828760502 821831271 /nfs/dbraw/zinc/83/12/71/821831271.db2.gz ZWZNKWWQURCMAA-LLVKDONJSA-N 1 2 296.371 0.244 50 0 CCAALO CSC[C@H](C)C(=O)NCC[N@@H+]1CCC2(C1)OCCO2 ZINC000585131416 839618585 /nfs/dbraw/zinc/61/85/85/839618585.db2.gz VLWQBOIQBSXIPU-NSHDSACASA-N 1 2 288.413 0.551 50 0 CCAALO CSC[C@H](C)C(=O)NCC[N@H+]1CCC2(C1)OCCO2 ZINC000585131416 839618587 /nfs/dbraw/zinc/61/85/87/839618587.db2.gz VLWQBOIQBSXIPU-NSHDSACASA-N 1 2 288.413 0.551 50 0 CCAALO Cc1ccc(NC(=O)C[N@@H+]2CC[C@H](c3nn[nH]n3)C2)cc1 ZINC000952883575 841589289 /nfs/dbraw/zinc/58/92/89/841589289.db2.gz 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Cc1nnc([C@@H](C)NC(=O)C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)[nH]1 ZINC000067723883 348783278 /nfs/dbraw/zinc/78/32/78/348783278.db2.gz FPMMAMBVVJXLQN-KXUCPTDWSA-N 1 2 281.360 0.400 50 0 CCAALO NC(=O)COc1cccc(C[N@@H+]2CCc3cncnc3C2)c1 ZINC000069582610 348853092 /nfs/dbraw/zinc/85/30/92/348853092.db2.gz MRLDZZRUQOEYFJ-UHFFFAOYSA-N 1 2 298.346 0.899 50 0 CCAALO NC(=O)COc1cccc(C[N@H+]2CCc3cncnc3C2)c1 ZINC000069582610 348853093 /nfs/dbraw/zinc/85/30/93/348853093.db2.gz MRLDZZRUQOEYFJ-UHFFFAOYSA-N 1 2 298.346 0.899 50 0 CCAALO CCOCC[N@@H+]1CCN(CCCS(C)(=O)=O)C[C@@H]1C ZINC000069779172 348860765 /nfs/dbraw/zinc/86/07/65/348860765.db2.gz XWROLMBYDOROSJ-ZDUSSCGKSA-N 1 2 292.445 0.464 50 0 CCAALO CCOCC[N@H+]1CCN(CCCS(C)(=O)=O)C[C@@H]1C ZINC000069779172 348860768 /nfs/dbraw/zinc/86/07/68/348860768.db2.gz XWROLMBYDOROSJ-ZDUSSCGKSA-N 1 2 292.445 0.464 50 0 CCAALO CCOC[C@@H](O)C[NH+]1CCN(C(=O)c2cc(C)on2)CC1 ZINC000069877874 348864540 /nfs/dbraw/zinc/86/45/40/348864540.db2.gz QEOHXBKQYWRDNM-LBPRGKRZSA-N 1 2 297.355 0.138 50 0 CCAALO Cc1nnc([C@H]2C[N@H+](CCOCC3CC3)CCO2)[nH]1 ZINC000076048009 349065457 /nfs/dbraw/zinc/06/54/57/349065457.db2.gz SQIKDVJQCWWXDA-GFCCVEGCSA-N 1 2 266.345 0.913 50 0 CCAALO Cc1nnc([C@H]2C[N@@H+](CCOCC3CC3)CCO2)[nH]1 ZINC000076048009 349065459 /nfs/dbraw/zinc/06/54/59/349065459.db2.gz SQIKDVJQCWWXDA-GFCCVEGCSA-N 1 2 266.345 0.913 50 0 CCAALO CC(C)n1nc2c(cc1=O)C[N@H+]([C@H]1CCOC1=O)CC2 ZINC000076064921 349067683 /nfs/dbraw/zinc/06/76/83/349067683.db2.gz AQIROEUGXRPSRA-LBPRGKRZSA-N 1 2 277.324 0.498 50 0 CCAALO CC(C)n1nc2c(cc1=O)C[N@@H+]([C@H]1CCOC1=O)CC2 ZINC000076064921 349067684 /nfs/dbraw/zinc/06/76/84/349067684.db2.gz AQIROEUGXRPSRA-LBPRGKRZSA-N 1 2 277.324 0.498 50 0 CCAALO C[C@@H](C(=O)NC(N)=O)[NH+]1CC(c2nc3ccccc3[nH]2)C1 ZINC000079094777 349167338 /nfs/dbraw/zinc/16/73/38/349167338.db2.gz BWXJKBYJBKSJSY-QMMMGPOBSA-N 1 2 287.323 0.546 50 0 CCAALO COC[C@@](C)(NC(=O)[C@H]1C[N@H+](C)CCO1)c1ccccc1 ZINC000079972801 349196689 /nfs/dbraw/zinc/19/66/89/349196689.db2.gz KIBXWKAREMFJJC-GDBMZVCRSA-N 1 2 292.379 0.995 50 0 CCAALO COC[C@@](C)(NC(=O)[C@H]1C[N@@H+](C)CCO1)c1ccccc1 ZINC000079972801 349196692 /nfs/dbraw/zinc/19/66/92/349196692.db2.gz KIBXWKAREMFJJC-GDBMZVCRSA-N 1 2 292.379 0.995 50 0 CCAALO Cc1nc(C)n(C[C@H]2CN(Cc3[nH+]ccn3C)CCO2)n1 ZINC000089718015 349402978 /nfs/dbraw/zinc/40/29/78/349402978.db2.gz DAUKODMXBXGXJO-CYBMUJFWSA-N 1 2 290.371 0.529 50 0 CCAALO Cn1c2c([nH+]c1C1CC1)CN([C@@H]1CCOC1=O)CC2 ZINC000089745575 349403509 /nfs/dbraw/zinc/40/35/09/349403509.db2.gz YBGWQGRXYKUYQV-GFCCVEGCSA-N 1 2 261.325 0.971 50 0 CCAALO O=C(NCCCn1cc[nH+]c1)c1cc2n(n1)CCCO2 ZINC000090583595 180008744 /nfs/dbraw/zinc/00/87/44/180008744.db2.gz HJRHVGSMZSSQOG-UHFFFAOYSA-N 1 2 275.312 0.682 50 0 CCAALO CN(C)c1[nH+]cccc1NC(=O)CN1CCOCC1 ZINC000134995104 350381574 /nfs/dbraw/zinc/38/15/74/350381574.db2.gz KANYBHONHFMQRJ-UHFFFAOYSA-N 1 2 264.329 0.418 50 0 CCAALO C[N@H+](Cc1ccccc1)[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000105913127 186088624 /nfs/dbraw/zinc/08/86/24/186088624.db2.gz SCMJJDMOJDNXAP-VXGBXAGGSA-N 1 2 255.339 0.276 50 0 CCAALO C[N@@H+](Cc1ccccc1)[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000105913127 186088625 /nfs/dbraw/zinc/08/86/25/186088625.db2.gz SCMJJDMOJDNXAP-VXGBXAGGSA-N 1 2 255.339 0.276 50 0 CCAALO CS(=O)(=O)N(Cc1ccncc1)C1C[NH+](CC2CC2)C1 ZINC000169781224 350838938 /nfs/dbraw/zinc/83/89/38/350838938.db2.gz GKMWRMWMSGXLMI-UHFFFAOYSA-N 1 2 295.408 0.937 50 0 CCAALO C[C@H]([NH2+]CC(=O)N1CCOCC1)c1nnc2ccccn21 ZINC000172609702 350997869 /nfs/dbraw/zinc/99/78/69/350997869.db2.gz LVLBQVMVNTXPIK-NSHDSACASA-N 1 2 289.339 0.239 50 0 CCAALO CCCC[N@@H+]1CCOC[C@@H]1C(=O)NCc1ccnc(C)n1 ZINC000184293529 351406951 /nfs/dbraw/zinc/40/69/51/351406951.db2.gz NCVDPBIBBFDIJW-CQSZACIVSA-N 1 2 292.383 0.902 50 0 CCAALO CCCC[N@H+]1CCOC[C@@H]1C(=O)NCc1ccnc(C)n1 ZINC000184293529 351406954 /nfs/dbraw/zinc/40/69/54/351406954.db2.gz NCVDPBIBBFDIJW-CQSZACIVSA-N 1 2 292.383 0.902 50 0 CCAALO C[N@@H+]1CCN(CCS(=O)(=O)c2ccccc2)C[C@@H](O)C1 ZINC000217008867 351944041 /nfs/dbraw/zinc/94/40/41/351944041.db2.gz PIYQZAQZJOUYAJ-ZDUSSCGKSA-N 1 2 298.408 0.069 50 0 CCAALO C[N@H+]1CCN(CCS(=O)(=O)c2ccccc2)C[C@@H](O)C1 ZINC000217008867 351944042 /nfs/dbraw/zinc/94/40/42/351944042.db2.gz PIYQZAQZJOUYAJ-ZDUSSCGKSA-N 1 2 298.408 0.069 50 0 CCAALO O=C(Cn1cnnn1)N[C@@H](Cn1cc[nH+]c1)c1ccccc1 ZINC000219572444 351968627 /nfs/dbraw/zinc/96/86/27/351968627.db2.gz QITVVOOQRRTKGS-ZDUSSCGKSA-N 1 2 297.322 0.427 50 0 CCAALO CCO[C@@H]1COCC[C@H]1NC(=O)Cn1cc[nH+]c1 ZINC000220181759 351971578 /nfs/dbraw/zinc/97/15/78/351971578.db2.gz VFZMELASRSMYGL-GHMZBOCLSA-N 1 2 253.302 0.193 50 0 CCAALO CC(=O)N1CCCC[C@H]1C(=O)NCCn1cc[nH+]c1 ZINC000221428442 351979254 /nfs/dbraw/zinc/97/92/54/351979254.db2.gz MWVQVAVSPLXIOM-LBPRGKRZSA-N 1 2 264.329 0.400 50 0 CCAALO C[C@H](C(=O)N1CCOCC1)[N@@H+]1CCC[C@@H](c2ccn[nH]2)C1 ZINC000229219773 352088674 /nfs/dbraw/zinc/08/86/74/352088674.db2.gz XCFDXHXMGGWXBL-CHWSQXEVSA-N 1 2 292.383 0.836 50 0 CCAALO C[C@H](C(=O)N1CCOCC1)[N@H+]1CCC[C@@H](c2ccn[nH]2)C1 ZINC000229219773 352088676 /nfs/dbraw/zinc/08/86/76/352088676.db2.gz XCFDXHXMGGWXBL-CHWSQXEVSA-N 1 2 292.383 0.836 50 0 CCAALO CCCn1nc2c(cc1=O)C[N@H+]([C@H]1C[C@@H](C)OC1=O)CC2 ZINC000229324248 352089380 /nfs/dbraw/zinc/08/93/80/352089380.db2.gz ASTIHFOOPMZESY-MFKMUULPSA-N 1 2 291.351 0.715 50 0 CCAALO CCCn1nc2c(cc1=O)C[N@@H+]([C@H]1C[C@@H](C)OC1=O)CC2 ZINC000229324248 352089383 /nfs/dbraw/zinc/08/93/83/352089383.db2.gz ASTIHFOOPMZESY-MFKMUULPSA-N 1 2 291.351 0.715 50 0 CCAALO COCCCNC(=O)C[N@@H+]1CCC[C@@H]1[C@@H](O)C(F)(F)F ZINC000229639623 352095038 /nfs/dbraw/zinc/09/50/38/352095038.db2.gz QWSYGSRHQHSUCU-MWLCHTKSSA-N 1 2 298.305 0.527 50 0 CCAALO COCCCNC(=O)C[N@H+]1CCC[C@@H]1[C@@H](O)C(F)(F)F ZINC000229639623 352095039 /nfs/dbraw/zinc/09/50/39/352095039.db2.gz QWSYGSRHQHSUCU-MWLCHTKSSA-N 1 2 298.305 0.527 50 0 CCAALO C[C@H](OCC1CC1)C(=O)N1C[C@H](C)[C@H]([NH+]2CCOCC2)C1 ZINC000246836891 352385066 /nfs/dbraw/zinc/38/50/66/352385066.db2.gz DGAPLYNHKUSGSO-KCQAQPDRSA-N 1 2 296.411 0.981 50 0 CCAALO CCOC(=O)[C@@H]1CCC[N@@H+]([C@H]2C[C@@H](C)OC2=O)C1 ZINC000247823214 352425792 /nfs/dbraw/zinc/42/57/92/352425792.db2.gz HSLALPKLHWCFOZ-MXWKQRLJSA-N 1 2 255.314 0.966 50 0 CCAALO CCOC(=O)[C@@H]1CCC[N@H+]([C@H]2C[C@@H](C)OC2=O)C1 ZINC000247823214 352425794 /nfs/dbraw/zinc/42/57/94/352425794.db2.gz HSLALPKLHWCFOZ-MXWKQRLJSA-N 1 2 255.314 0.966 50 0 CCAALO CC(=O)N1CC[NH+]([C@@H]2CCN(CCC(C)C)C2=O)CC1 ZINC000257185435 352549961 /nfs/dbraw/zinc/54/99/61/352549961.db2.gz JNIOZXAWSANSSM-CQSZACIVSA-N 1 2 281.400 0.798 50 0 CCAALO Cc1cc(C(=O)NC[C@H]2Cn3cccc3C[N@@H+]2C)nn1C ZINC000257185372 352550295 /nfs/dbraw/zinc/55/02/95/352550295.db2.gz WPZYZHPCHQJVPC-ZDUSSCGKSA-N 1 2 287.367 0.774 50 0 CCAALO Cc1cc(C(=O)NC[C@H]2Cn3cccc3C[N@H+]2C)nn1C ZINC000257185372 352550298 /nfs/dbraw/zinc/55/02/98/352550298.db2.gz WPZYZHPCHQJVPC-ZDUSSCGKSA-N 1 2 287.367 0.774 50 0 CCAALO Cc1cc(C(=O)NC[C@@H]2Cn3cccc3C[N@@H+]2C)nn1C ZINC000257185370 352550402 /nfs/dbraw/zinc/55/04/02/352550402.db2.gz WPZYZHPCHQJVPC-CYBMUJFWSA-N 1 2 287.367 0.774 50 0 CCAALO Cc1cc(C(=O)NC[C@@H]2Cn3cccc3C[N@H+]2C)nn1C ZINC000257185370 352550405 /nfs/dbraw/zinc/55/04/05/352550405.db2.gz WPZYZHPCHQJVPC-CYBMUJFWSA-N 1 2 287.367 0.774 50 0 CCAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1c[nH]c(=O)cn1)C1CC1 ZINC000252490412 352516385 /nfs/dbraw/zinc/51/63/85/352516385.db2.gz KSWDLGSDZKMKGF-NSHDSACASA-N 1 2 273.296 0.797 50 0 CCAALO Cn1cc[nH+]c1CN(CCO)C(=O)Nc1cncc(F)c1 ZINC000299775504 354050511 /nfs/dbraw/zinc/05/05/11/354050511.db2.gz KCKFPEQWGGYELF-UHFFFAOYSA-N 1 2 293.302 0.981 50 0 CCAALO Cn1nc(C(=O)NC[C@@H]2C[NH+]3CCN2CC3)cc1C1CC1 ZINC000333051985 354750795 /nfs/dbraw/zinc/75/07/95/354750795.db2.gz LJMFURFCGOAEMX-GFCCVEGCSA-N 1 2 289.383 0.027 50 0 CCAALO Cc1cccc2nc(C[N@@H+]3CC[C@@](F)(CO)C3)cc(=O)n12 ZINC000338588539 355372233 /nfs/dbraw/zinc/37/22/33/355372233.db2.gz YMVLEGWQJWJUSQ-HNNXBMFYSA-N 1 2 291.326 0.909 50 0 CCAALO Cc1cccc2nc(C[N@H+]3CC[C@@](F)(CO)C3)cc(=O)n12 ZINC000338588539 355372237 /nfs/dbraw/zinc/37/22/37/355372237.db2.gz YMVLEGWQJWJUSQ-HNNXBMFYSA-N 1 2 291.326 0.909 50 0 CCAALO Cn1cc(C[N@H+](C)C[C@H](O)Cc2ccccc2)nn1 ZINC000353754236 356287431 /nfs/dbraw/zinc/28/74/31/356287431.db2.gz ZDTXTJCSPMGCCB-CQSZACIVSA-N 1 2 260.341 0.851 50 0 CCAALO Cn1cc(C[N@@H+](C)C[C@H](O)Cc2ccccc2)nn1 ZINC000353754236 356287433 /nfs/dbraw/zinc/28/74/33/356287433.db2.gz ZDTXTJCSPMGCCB-CQSZACIVSA-N 1 2 260.341 0.851 50 0 CCAALO CCCN1C(=O)CC[C@@H](C(N)=O)[C@@H]1c1c[nH+]cn1C ZINC000098210025 283311963 /nfs/dbraw/zinc/31/19/63/283311963.db2.gz ZDVJJDJCVKXLQL-BXKDBHETSA-N 1 2 264.329 0.595 50 0 CCAALO O=C(c1cncc(=O)[nH]1)N1CCC(Cn2cc[nH+]c2)CC1 ZINC000584888103 359227876 /nfs/dbraw/zinc/22/78/76/359227876.db2.gz IWLPWFAQMUANMS-UHFFFAOYSA-N 1 2 287.323 0.519 50 0 CCAALO Cc1nonc1CNC(=O)C[N@@H+](C)Cc1ccncc1 ZINC000584885114 359223393 /nfs/dbraw/zinc/22/33/93/359223393.db2.gz QIMWJHGTHWRCOO-UHFFFAOYSA-N 1 2 275.312 0.521 50 0 CCAALO Cc1nonc1CNC(=O)C[N@H+](C)Cc1ccncc1 ZINC000584885114 359223397 /nfs/dbraw/zinc/22/33/97/359223397.db2.gz QIMWJHGTHWRCOO-UHFFFAOYSA-N 1 2 275.312 0.521 50 0 CCAALO COC(=O)[C@@H]1C[C@@H](O)C[N@@H+]1Cc1ccccc1N(C)C ZINC000076091347 284152497 /nfs/dbraw/zinc/15/24/97/284152497.db2.gz JMSQCRKKVOXGCH-OCCSQVGLSA-N 1 2 278.352 0.861 50 0 CCAALO COC(=O)[C@@H]1C[C@@H](O)C[N@H+]1Cc1ccccc1N(C)C ZINC000076091347 284152500 /nfs/dbraw/zinc/15/25/00/284152500.db2.gz JMSQCRKKVOXGCH-OCCSQVGLSA-N 1 2 278.352 0.861 50 0 CCAALO C[C@@H]1CCCC[C@@]12NC(=O)N(C[N@@H+]1CCC[C@@H](O)C1)C2=O ZINC000012600533 296347751 /nfs/dbraw/zinc/34/77/51/296347751.db2.gz PLVSMKDLDWVJDK-LALPHHSUSA-N 1 2 295.383 0.901 50 0 CCAALO C[C@@H]1CCCC[C@@]12NC(=O)N(C[N@H+]1CCC[C@@H](O)C1)C2=O ZINC000012600533 296347753 /nfs/dbraw/zinc/34/77/53/296347753.db2.gz PLVSMKDLDWVJDK-LALPHHSUSA-N 1 2 295.383 0.901 50 0 CCAALO Nc1[nH+]cnc(NC[C@@H](CO)[C@H]2CCOC2)c1Cl ZINC000281132766 195117099 /nfs/dbraw/zinc/11/70/99/195117099.db2.gz YYSQPPWHENDMOH-YUMQZZPRSA-N 1 2 272.736 0.769 50 0 CCAALO Nc1nc[nH+]c(NC[C@@H](CO)[C@H]2CCOC2)c1Cl ZINC000281132766 195117102 /nfs/dbraw/zinc/11/71/02/195117102.db2.gz YYSQPPWHENDMOH-YUMQZZPRSA-N 1 2 272.736 0.769 50 0 CCAALO C[C@H]1CCC[N@H+](Cc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)C1 ZINC000000527048 388753516 /nfs/dbraw/zinc/75/35/16/388753516.db2.gz IZUKVRFMFXCYCK-VIFPVBQESA-N 1 2 291.355 0.192 50 0 CCAALO C[C@H]1CCC[N@@H+](Cc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)C1 ZINC000000527048 388753521 /nfs/dbraw/zinc/75/35/21/388753521.db2.gz IZUKVRFMFXCYCK-VIFPVBQESA-N 1 2 291.355 0.192 50 0 CCAALO CNC(=O)NC(=O)[C@H](C)N1CC[NH+](Cc2ccco2)CC1 ZINC000023467407 388805131 /nfs/dbraw/zinc/80/51/31/388805131.db2.gz BSSZDAFCQXPSOK-NSHDSACASA-N 1 2 294.355 0.241 50 0 CCAALO C[C@H]1CN(c2nc[nH+]c3c2NC(=O)CN3)C[C@H](C)O1 ZINC000041121656 388861797 /nfs/dbraw/zinc/86/17/97/388861797.db2.gz YINXZDUFSWQANN-YUMQZZPRSA-N 1 2 263.301 0.454 50 0 CCAALO C[C@H]1CN(c2[nH+]cnc3c2NC(=O)CN3)C[C@H](C)O1 ZINC000041121656 388861800 /nfs/dbraw/zinc/86/18/00/388861800.db2.gz YINXZDUFSWQANN-YUMQZZPRSA-N 1 2 263.301 0.454 50 0 CCAALO CCc1nc(NC(=O)NCc2[nH+]ccn2CC)nn1C ZINC000048159267 388886829 /nfs/dbraw/zinc/88/68/29/388886829.db2.gz CYBBXFIANCOZTQ-UHFFFAOYSA-N 1 2 277.332 0.916 50 0 CCAALO O=C(NCCn1cc[nH+]c1)N[C@@H]1c2ccccc2C[C@@H]1O ZINC000048273675 388888964 /nfs/dbraw/zinc/88/89/64/388888964.db2.gz RYZJURPQPOHEHH-UONOGXRCSA-N 1 2 286.335 0.841 50 0 CCAALO CCCS(=O)(=O)NCC[N@@H+]1CCOC(C)(C)C1 ZINC000188093922 388913152 /nfs/dbraw/zinc/91/31/52/388913152.db2.gz DFXSVIVJPCANRE-UHFFFAOYSA-N 1 2 264.391 0.427 50 0 CCAALO CCCS(=O)(=O)NCC[N@H+]1CCOC(C)(C)C1 ZINC000188093922 388913154 /nfs/dbraw/zinc/91/31/54/388913154.db2.gz DFXSVIVJPCANRE-UHFFFAOYSA-N 1 2 264.391 0.427 50 0 CCAALO CNC(=O)NC(=O)[C@@H](C)[NH+]1CCN(c2ccccc2)CC1 ZINC000058145826 388935555 /nfs/dbraw/zinc/93/55/55/388935555.db2.gz HMWGKEGZMDIGSV-GFCCVEGCSA-N 1 2 290.367 0.653 50 0 CCAALO CC[C@@]1(O)CC[N@H+](Cc2nccc(OC)c2OC)C[C@H]1O ZINC000072476652 388965947 /nfs/dbraw/zinc/96/59/47/388965947.db2.gz DYJODYARJMTFMX-UKRRQHHQSA-N 1 2 296.367 0.807 50 0 CCAALO CC[C@@]1(O)CC[N@@H+](Cc2nccc(OC)c2OC)C[C@H]1O ZINC000072476652 388965952 /nfs/dbraw/zinc/96/59/52/388965952.db2.gz DYJODYARJMTFMX-UKRRQHHQSA-N 1 2 296.367 0.807 50 0 CCAALO CC(=O)N1CC[N@@H+](Cc2snnc2C(C)C)C[C@H](O)C1 ZINC000092076947 389027609 /nfs/dbraw/zinc/02/76/09/389027609.db2.gz YUXDDVKGFUHSBV-NSHDSACASA-N 1 2 298.412 0.687 50 0 CCAALO CC(=O)N1CC[N@H+](Cc2snnc2C(C)C)C[C@H](O)C1 ZINC000092076947 389027611 /nfs/dbraw/zinc/02/76/11/389027611.db2.gz YUXDDVKGFUHSBV-NSHDSACASA-N 1 2 298.412 0.687 50 0 CCAALO C[C@@H]1CN(C(=O)C[N@@H+]2C[C@@H](C)OC[C@@H]2C)CCO1 ZINC000105761208 389087432 /nfs/dbraw/zinc/08/74/32/389087432.db2.gz NKULDUXJYMCAGB-QJPTWQEYSA-N 1 2 256.346 0.343 50 0 CCAALO C[C@@H]1CN(C(=O)C[N@H+]2C[C@@H](C)OC[C@@H]2C)CCO1 ZINC000105761208 389087434 /nfs/dbraw/zinc/08/74/34/389087434.db2.gz NKULDUXJYMCAGB-QJPTWQEYSA-N 1 2 256.346 0.343 50 0 CCAALO C[C@@H](NC(=O)C(C)(C)[NH+]1CCOCC1)c1nncn1C ZINC000351632394 389641450 /nfs/dbraw/zinc/64/14/50/389641450.db2.gz REYVIRMVSIDUAN-SNVBAGLBSA-N 1 2 281.360 0.103 50 0 CCAALO COc1cc[nH+]c(CN2CCN3C(=O)OC[C@@H]3C2)c1OC ZINC000375466743 389679215 /nfs/dbraw/zinc/67/92/15/389679215.db2.gz GGWXUVAIJYBUNO-JTQLQIEISA-N 1 2 293.323 0.735 50 0 CCAALO O=C(OCC[NH+]1CCOCC1)N1CC[C@@H](OCC2CC2)C1 ZINC000575618844 390844358 /nfs/dbraw/zinc/84/43/58/390844358.db2.gz PQWTYLLHHHZBBI-CQSZACIVSA-N 1 2 298.383 0.956 50 0 CCAALO COC(=O)CC[N@@H+]1CCN(C(=O)c2ccco2)[C@H](C)C1 ZINC000096491189 533424940 /nfs/dbraw/zinc/42/49/40/533424940.db2.gz KMXAALJQVVQNBO-LLVKDONJSA-N 1 2 280.324 0.989 50 0 CCAALO COC(=O)CC[N@H+]1CCN(C(=O)c2ccco2)[C@H](C)C1 ZINC000096491189 533424945 /nfs/dbraw/zinc/42/49/45/533424945.db2.gz KMXAALJQVVQNBO-LLVKDONJSA-N 1 2 280.324 0.989 50 0 CCAALO O=c1[nH]c(O)c([C@@H]2[NH2+]CCc3c4ccccc4[nH]c32)c(=O)[nH]1 ZINC000020610906 296524760 /nfs/dbraw/zinc/52/47/60/296524760.db2.gz GKIOPCKJTROXBJ-LBPRGKRZSA-N 1 2 298.302 0.485 50 0 biogenic CCAALO C[C@@H](NC(=O)c1cscn1)[C@H](C)[NH+]1CCOCC1 ZINC000104600642 287005706 /nfs/dbraw/zinc/00/57/06/287005706.db2.gz AVJZNOYLLUNYLP-ZJUUUORDSA-N 1 2 269.370 0.982 50 0 CCAALO CCN(CC)c1nc(NN)[nH+]c(N(CC)CC)n1 ZINC000005650290 170124111 /nfs/dbraw/zinc/12/41/11/170124111.db2.gz IRQOBYXMACIFKD-UHFFFAOYSA-N 1 2 253.354 0.272 50 0 in-man CCAALO O=c1c2cnc3ncnn3c2ccn1CCc1c[nH+]c[nH]1 ZINC000009262593 170369531 /nfs/dbraw/zinc/36/95/31/170369531.db2.gz KKRFFSWSFPQOES-UHFFFAOYSA-N 1 2 281.279 0.405 50 0 CCAALO O=c1c2cnc3ncnn3c2ccn1CCc1c[nH]c[nH+]1 ZINC000009262593 170369532 /nfs/dbraw/zinc/36/95/32/170369532.db2.gz KKRFFSWSFPQOES-UHFFFAOYSA-N 1 2 281.279 0.405 50 0 CCAALO CCC(=O)NC1CC[NH+](Cc2nnnn2C2CC2)CC1 ZINC000044949394 411634484 /nfs/dbraw/zinc/63/44/84/411634484.db2.gz SRZGZCGINISRAK-UHFFFAOYSA-N 1 2 278.360 0.499 50 0 CCAALO Cc1c(C(=O)NCC[N@@H+]2C[C@@H](C)O[C@@H](C)C2)cnn1C ZINC000048302307 411655408 /nfs/dbraw/zinc/65/54/08/411655408.db2.gz OXWGHFXEHYBYGW-PHIMTYICSA-N 1 2 280.372 0.568 50 0 CCAALO Cc1c(C(=O)NCC[N@H+]2C[C@@H](C)O[C@@H](C)C2)cnn1C ZINC000048302307 411655413 /nfs/dbraw/zinc/65/54/13/411655413.db2.gz OXWGHFXEHYBYGW-PHIMTYICSA-N 1 2 280.372 0.568 50 0 CCAALO CCN(C[C@H]1CCOC1)C(=O)NCCn1cc[nH+]c1 ZINC000048332254 411656423 /nfs/dbraw/zinc/65/64/23/411656423.db2.gz WMWKUIACAUYAPW-GFCCVEGCSA-N 1 2 266.345 0.951 50 0 CCAALO c1cc2c(nc[nH+]c2N2CCN(Cc3nc[nH]n3)CC2)[nH]1 ZINC000651455878 411878654 /nfs/dbraw/zinc/87/86/54/411878654.db2.gz BJXISOQCNBCSQV-UHFFFAOYSA-N 1 2 284.327 0.398 50 0 CCAALO C[N@@H+]1CCc2c(sc3c2c(NN)nc2nnnn23)C1 ZINC000020504061 171227724 /nfs/dbraw/zinc/22/77/24/171227724.db2.gz LOJUOVFKNNDQMN-UHFFFAOYSA-N 1 2 276.329 0.008 50 0 CCAALO C[N@H+]1CCc2c(sc3c2c(NN)nc2nnnn23)C1 ZINC000020504061 171227725 /nfs/dbraw/zinc/22/77/25/171227725.db2.gz LOJUOVFKNNDQMN-UHFFFAOYSA-N 1 2 276.329 0.008 50 0 CCAALO Cn1c2ccccc2n(C[NH+]2CCC(C(N)=O)CC2)c1=O ZINC000040485980 174289111 /nfs/dbraw/zinc/28/91/11/174289111.db2.gz NUINYJSDIBASMP-UHFFFAOYSA-N 1 2 288.351 0.495 50 0 CCAALO C[C@@H](CNC(=O)c1nccnc1N)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000040512361 174305497 /nfs/dbraw/zinc/30/54/97/174305497.db2.gz OKNRNSJGURZOEF-GARJFASQSA-N 1 2 293.371 0.286 50 0 CCAALO C[C@@H](CNC(=O)c1nccnc1N)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000040512361 174305498 /nfs/dbraw/zinc/30/54/98/174305498.db2.gz OKNRNSJGURZOEF-GARJFASQSA-N 1 2 293.371 0.286 50 0 CCAALO Cc1nnc(NC(=O)NC[C@H](C)[NH+]2CCOCC2)s1 ZINC000040526511 174314155 /nfs/dbraw/zinc/31/41/55/174314155.db2.gz PQODYVJAHZGJKE-QMMMGPOBSA-N 1 2 285.373 0.689 50 0 CCAALO CCCCC(=O)NCC[NH+]1CCN(C(=O)OC)CC1 ZINC000044227051 175155006 /nfs/dbraw/zinc/15/50/06/175155006.db2.gz KRONAOXOLDZYCR-UHFFFAOYSA-N 1 2 271.361 0.677 50 0 CCAALO CCC(=O)N1CC[NH+](CC(=O)N2CCCC[C@@H]2C)CC1 ZINC000044704551 175235294 /nfs/dbraw/zinc/23/52/94/175235294.db2.gz XETIVESDWQEAJK-ZDUSSCGKSA-N 1 2 281.400 0.942 50 0 CCAALO CN(C)c1cc(CNC(=O)[C@H]2CCS(=O)(=O)C2)cc[nH+]1 ZINC000044915875 175276165 /nfs/dbraw/zinc/27/61/65/175276165.db2.gz MAFHEMHGJMWDHK-NSHDSACASA-N 1 2 297.380 0.199 50 0 CCAALO CCOC(=O)[C@]1(C)[C@H]([NH+](C)C)C(C)(C)S1(=O)=O ZINC000045028140 175293292 /nfs/dbraw/zinc/29/32/92/175293292.db2.gz HRHZNGNCDIBWTD-KCJUWKMLSA-N 1 2 263.359 0.445 50 0 CCAALO CO[C@@H]1CS(=O)(=O)C[C@H]1Nc1cc[nH+]c(C)n1 ZINC000664267108 415318726 /nfs/dbraw/zinc/31/87/26/415318726.db2.gz BKNRQYGORNAGEN-RKDXNWHRSA-N 1 2 257.315 0.009 50 0 CCAALO CCOC[C@@H](O)C[NH+]1CCN(C(=O)c2cc(C)no2)CC1 ZINC000069816065 175855712 /nfs/dbraw/zinc/85/57/12/175855712.db2.gz GRIAFJQCBALUAV-LBPRGKRZSA-N 1 2 297.355 0.138 50 0 CCAALO O=C([O-])CC[NH2+]C1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000071859364 176279566 /nfs/dbraw/zinc/27/95/66/176279566.db2.gz UAHOGCMUANXONW-UHFFFAOYSA-N 1 2 283.372 0.138 50 0 CCAALO CCOC[C@H](O)C[NH+]1CCN(C(=O)[C@@H](C)SC)CC1 ZINC000071881933 176288612 /nfs/dbraw/zinc/28/86/12/176288612.db2.gz CAPYIEPRCCSHBQ-VXGBXAGGSA-N 1 2 290.429 0.280 50 0 CCAALO CCNC(=O)C[NH+]1CCN(Cc2nccn2C(C)C)CC1 ZINC000072148439 176325961 /nfs/dbraw/zinc/32/59/61/176325961.db2.gz FFLHUOQCILJTTG-UHFFFAOYSA-N 1 2 293.415 0.718 50 0 CCAALO CCOc1ccccc1C[N@@H+]1CCNC(=O)[C@H]1CC(N)=O ZINC000072161269 176330116 /nfs/dbraw/zinc/33/01/16/176330116.db2.gz WSGDSEKWPOBVBO-GFCCVEGCSA-N 1 2 291.351 0.261 50 0 CCAALO CCOc1ccccc1C[N@H+]1CCNC(=O)[C@H]1CC(N)=O ZINC000072161269 176330118 /nfs/dbraw/zinc/33/01/18/176330118.db2.gz WSGDSEKWPOBVBO-GFCCVEGCSA-N 1 2 291.351 0.261 50 0 CCAALO Cc1cc(C(=O)NCCCn2cc[nH+]c2)nc(N(C)C)n1 ZINC000072241196 176348706 /nfs/dbraw/zinc/34/87/06/176348706.db2.gz OWXHOZRVWCAJHY-UHFFFAOYSA-N 1 2 288.355 0.868 50 0 CCAALO Cc1ccccc1CNC(=O)C[N@@H+]1CCOC[C@@H](O)C1 ZINC000077303926 177250693 /nfs/dbraw/zinc/25/06/93/177250693.db2.gz KNPPPYDOQYFWDN-AWEZNQCLSA-N 1 2 278.352 0.304 50 0 CCAALO Cc1ccccc1CNC(=O)C[N@H+]1CCOC[C@@H](O)C1 ZINC000077303926 177250694 /nfs/dbraw/zinc/25/06/94/177250694.db2.gz KNPPPYDOQYFWDN-AWEZNQCLSA-N 1 2 278.352 0.304 50 0 CCAALO CC(C)c1nccc(C[N@@H+]2CCOC[C@H](O)C2)n1 ZINC000077454709 177270290 /nfs/dbraw/zinc/27/02/90/177270290.db2.gz XMFINGVGDOGNJJ-GFCCVEGCSA-N 1 2 251.330 0.793 50 0 CCAALO CC(C)c1nccc(C[N@H+]2CCOC[C@H](O)C2)n1 ZINC000077454709 177270292 /nfs/dbraw/zinc/27/02/92/177270292.db2.gz XMFINGVGDOGNJJ-GFCCVEGCSA-N 1 2 251.330 0.793 50 0 CCAALO Cc1noc(CN2CC[NH+]([C@H](C)C(=O)NC3CC3)CC2)n1 ZINC000078241694 177328117 /nfs/dbraw/zinc/32/81/17/177328117.db2.gz ZOEVGZJGEWKYRD-SNVBAGLBSA-N 1 2 293.371 0.163 50 0 CCAALO CN(C)C(=O)N1CCC(C(=O)NCCc2c[nH+]c[nH]2)CC1 ZINC000078742748 177380667 /nfs/dbraw/zinc/38/06/67/177380667.db2.gz AUFDHAWKPJKIFW-UHFFFAOYSA-N 1 2 293.371 0.462 50 0 CCAALO CN(C)C(=O)N1CCC(C(=O)NCCc2c[nH]c[nH+]2)CC1 ZINC000078742748 177380668 /nfs/dbraw/zinc/38/06/68/177380668.db2.gz AUFDHAWKPJKIFW-UHFFFAOYSA-N 1 2 293.371 0.462 50 0 CCAALO C[C@@H]1C[C@@H]([N@@H+]2CCC[C@H](c3cc(C(N)=O)[nH]n3)C2)C(=O)O1 ZINC000084685934 544492318 /nfs/dbraw/zinc/49/23/18/544492318.db2.gz AJOWCBWPDYLUGJ-VDDIYKPWSA-N 1 2 292.339 0.392 50 0 CCAALO C[C@@H]1C[C@@H]([N@H+]2CCC[C@H](c3cc(C(N)=O)[nH]n3)C2)C(=O)O1 ZINC000084685934 544492324 /nfs/dbraw/zinc/49/23/24/544492324.db2.gz AJOWCBWPDYLUGJ-VDDIYKPWSA-N 1 2 292.339 0.392 50 0 CCAALO CC[NH+]1CCN(C(=O)[C@@H]2CSCCS2)CC1 ZINC000075572184 544462899 /nfs/dbraw/zinc/46/28/99/544462899.db2.gz KWBJVRWERNVSOW-JTQLQIEISA-N 1 2 260.428 0.999 50 0 CCAALO CCCS(=O)(=O)N1CC[NH+]([C@@H](C)COC)CC1 ZINC000078049067 544466316 /nfs/dbraw/zinc/46/63/16/544466316.db2.gz QDPTWOUGWQMWFR-NSHDSACASA-N 1 2 264.391 0.379 50 0 CCAALO CC(=O)c1cccc(C(=O)NC[C@@H]2C[N@@H+](C)CCN2C)c1 ZINC000221250108 544817550 /nfs/dbraw/zinc/81/75/50/544817550.db2.gz KNJSKRJLRZMVMP-OAHLLOKOSA-N 1 2 289.379 0.865 50 0 CCAALO CC(=O)c1cccc(C(=O)NC[C@@H]2C[N@H+](C)CCN2C)c1 ZINC000221250108 544817554 /nfs/dbraw/zinc/81/75/54/544817554.db2.gz KNJSKRJLRZMVMP-OAHLLOKOSA-N 1 2 289.379 0.865 50 0 CCAALO Cc1nonc1CC(=O)N(Cc1[nH+]ccn1C)C1CC1 ZINC000221242060 544818030 /nfs/dbraw/zinc/81/80/30/544818030.db2.gz CKLZCKJDZLWLSP-UHFFFAOYSA-N 1 2 275.312 0.845 50 0 CCAALO NC(=O)C[N@@H+]1CCCN(C(=O)c2ccc(F)cc2)CC1 ZINC000032776801 262378353 /nfs/dbraw/zinc/37/83/53/262378353.db2.gz SSLIFGUEZVORER-UHFFFAOYSA-N 1 2 279.315 0.459 50 0 CCAALO NC(=O)C[N@H+]1CCCN(C(=O)c2ccc(F)cc2)CC1 ZINC000032776801 262378354 /nfs/dbraw/zinc/37/83/54/262378354.db2.gz SSLIFGUEZVORER-UHFFFAOYSA-N 1 2 279.315 0.459 50 0 CCAALO CCOC(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000004338777 276283509 /nfs/dbraw/zinc/28/35/09/276283509.db2.gz GTOUOKRFUGOXGH-UHFFFAOYSA-N 1 2 290.327 0.642 50 0 CCAALO CC1=C(C(N)=O)[C@@H](c2ccccc2)N2NC=NC2=[NH+]1 ZINC000001467356 278488629 /nfs/dbraw/zinc/48/86/29/278488629.db2.gz VWNNXTBZONYBMD-LLVKDONJSA-N 1 2 255.281 0.705 50 0 CCAALO Cc1ccccc1CNC(=O)C[N@@H+]1CCCC[C@H]1C(N)=O ZINC000009256269 302099112 /nfs/dbraw/zinc/09/91/12/302099112.db2.gz ROARIYYVCAIRIH-AWEZNQCLSA-N 1 2 289.379 0.951 50 0 CCAALO Cc1ccccc1CNC(=O)C[N@H+]1CCCC[C@H]1C(N)=O ZINC000009256269 302099114 /nfs/dbraw/zinc/09/91/14/302099114.db2.gz ROARIYYVCAIRIH-AWEZNQCLSA-N 1 2 289.379 0.951 50 0 CCAALO C[C@@H](CCNc1ncnc2[nH]cnc21)[NH+]1CCN(C)CC1 ZINC000534577218 328310519 /nfs/dbraw/zinc/31/05/19/328310519.db2.gz ANTNONWVNABNIA-NSHDSACASA-N 1 2 289.387 0.742 50 0 CCAALO Cc1cc(C)n(CCCC(=O)NC[C@H]2C[N@H+](C)CCO2)n1 ZINC000534643486 328329445 /nfs/dbraw/zinc/32/94/45/328329445.db2.gz BSDSXZBRZIGLHL-AWEZNQCLSA-N 1 2 294.399 0.727 50 0 CCAALO Cc1cc(C)n(CCCC(=O)NC[C@H]2C[N@@H+](C)CCO2)n1 ZINC000534643486 328329447 /nfs/dbraw/zinc/32/94/47/328329447.db2.gz BSDSXZBRZIGLHL-AWEZNQCLSA-N 1 2 294.399 0.727 50 0 CCAALO CC[C@H](CNC(=O)Cc1cc(C)no1)[NH+]1CCOCC1 ZINC000534654411 328338738 /nfs/dbraw/zinc/33/87/38/328338738.db2.gz MJRCWZYLVGZRJT-GFCCVEGCSA-N 1 2 281.356 0.753 50 0 CCAALO CS(=O)(=O)NCCC(=O)Nc1c[nH+]c2n1CCCC2 ZINC000067588155 525190003 /nfs/dbraw/zinc/19/00/03/525190003.db2.gz IVLRZPSWQSYCGQ-UHFFFAOYSA-N 1 2 286.357 0.097 50 0 CCAALO CS(=O)(=O)CC[N@@H+]1CCC[C@@H](c2cc[nH]n2)C1 ZINC000670452422 545236012 /nfs/dbraw/zinc/23/60/12/545236012.db2.gz CJONGRLHDBGKFF-SNVBAGLBSA-N 1 2 257.359 0.634 50 0 CCAALO CS(=O)(=O)CC[N@H+]1CCC[C@@H](c2cc[nH]n2)C1 ZINC000670452422 545236013 /nfs/dbraw/zinc/23/60/13/545236013.db2.gz CJONGRLHDBGKFF-SNVBAGLBSA-N 1 2 257.359 0.634 50 0 CCAALO c1nnc([C@@H]2CCC[N@@H+](Cc3nc4ncccn4n3)C2)[nH]1 ZINC000670458877 545236294 /nfs/dbraw/zinc/23/62/94/545236294.db2.gz MVCUZFTXAJCRTR-SNVBAGLBSA-N 1 2 284.327 0.622 50 0 CCAALO c1nnc([C@@H]2CCC[N@H+](Cc3nc4ncccn4n3)C2)[nH]1 ZINC000670458877 545236295 /nfs/dbraw/zinc/23/62/95/545236295.db2.gz MVCUZFTXAJCRTR-SNVBAGLBSA-N 1 2 284.327 0.622 50 0 CCAALO O[C@H]1C[N@H+](Cc2ccc(F)cc2F)C[C@@H]1N1CCOCC1 ZINC000022920117 622699572 /nfs/dbraw/zinc/69/95/72/622699572.db2.gz QZZFEXZUYJRJFF-GJZGRUSLSA-N 1 2 298.333 0.842 50 0 CCAALO O[C@H]1C[N@@H+](Cc2ccc(F)cc2F)C[C@@H]1N1CCOCC1 ZINC000022920117 622699575 /nfs/dbraw/zinc/69/95/75/622699575.db2.gz QZZFEXZUYJRJFF-GJZGRUSLSA-N 1 2 298.333 0.842 50 0 CCAALO O=C1N[C@@H](c2ccccc2)C(=O)N[C@H]1Cc1c[nH]c[nH+]1 ZINC000197349526 814275941 /nfs/dbraw/zinc/27/59/41/814275941.db2.gz UTPIORSUTVHMFE-RYUDHWBXSA-N 1 2 270.292 0.308 50 0 CCAALO O=C1N[C@@H](c2ccccc2)C(=O)N[C@H]1Cc1c[nH+]c[nH]1 ZINC000197349526 814275952 /nfs/dbraw/zinc/27/59/52/814275952.db2.gz UTPIORSUTVHMFE-RYUDHWBXSA-N 1 2 270.292 0.308 50 0 CCAALO C[C@@H](NS(=O)(=O)N1CC[NH+](C)CC1)c1cccnc1 ZINC000823791244 821541666 /nfs/dbraw/zinc/54/16/66/821541666.db2.gz JASXVJZJJMJDPP-LLVKDONJSA-N 1 2 284.385 0.224 50 0 CCAALO COCC[C@@H]1C[N@H+](CCCS(=O)(=O)N(C)C)CCO1 ZINC000824384097 821629032 /nfs/dbraw/zinc/62/90/32/821629032.db2.gz DOOBLNKZBFIDGK-GFCCVEGCSA-N 1 2 294.417 0.005 50 0 CCAALO COCC[C@@H]1C[N@@H+](CCCS(=O)(=O)N(C)C)CCO1 ZINC000824384097 821629035 /nfs/dbraw/zinc/62/90/35/821629035.db2.gz 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/nfs/dbraw/zinc/60/91/60/349609160.db2.gz WPOYMUBIFFMUFT-VIFPVBQESA-N 1 2 255.343 0.890 50 0 CCAALO CN(C)C(=O)N1C[C@H]2CC[C@H](C[N@H+]2Cc2c[nH]cn2)C1 ZINC000095377316 349604987 /nfs/dbraw/zinc/60/49/87/349604987.db2.gz LAYNWOGFYFMDCV-DGCLKSJQSA-N 1 2 277.372 0.988 50 0 CCAALO CN(C)C(=O)N1C[C@H]2CC[C@H](C[N@@H+]2Cc2c[nH]cn2)C1 ZINC000095377316 349604991 /nfs/dbraw/zinc/60/49/91/349604991.db2.gz LAYNWOGFYFMDCV-DGCLKSJQSA-N 1 2 277.372 0.988 50 0 CCAALO CN(C)C(=O)N1C[C@H]2CC[C@H](C[N@H+]2Cc2cnc[nH]2)C1 ZINC000095377316 349604993 /nfs/dbraw/zinc/60/49/93/349604993.db2.gz LAYNWOGFYFMDCV-DGCLKSJQSA-N 1 2 277.372 0.988 50 0 CCAALO CN(C)C(=O)N1C[C@H]2CC[C@H](C[N@@H+]2Cc2cnc[nH]2)C1 ZINC000095377316 349604997 /nfs/dbraw/zinc/60/49/97/349604997.db2.gz LAYNWOGFYFMDCV-DGCLKSJQSA-N 1 2 277.372 0.988 50 0 CCAALO O=C(Cc1ccc2c(c1)OCC2)NCC[NH+]1CCOCC1 ZINC000095475410 349614888 /nfs/dbraw/zinc/61/48/88/349614888.db2.gz YCEVAIWVUPFCLL-UHFFFAOYSA-N 1 2 290.363 0.612 50 0 CCAALO COC(C[NH+]1CCN(C(=O)c2ccco2)CC1)OC ZINC000097095468 349627695 /nfs/dbraw/zinc/62/76/95/349627695.db2.gz CEIKJTDVCFMICL-UHFFFAOYSA-N 1 2 268.313 0.656 50 0 CCAALO C[C@H]1COCCN1c1[nH+]cnc2c1cnn2CCO ZINC000097200248 349633604 /nfs/dbraw/zinc/63/36/04/349633604.db2.gz ZOMGIQHECHFQRQ-VIFPVBQESA-N 1 2 263.301 0.044 50 0 CCAALO Cn1c(C[N@@H+]2CCO[C@@H](C(N)=O)C2)cc2ccccc21 ZINC000097532657 349643441 /nfs/dbraw/zinc/64/34/41/349643441.db2.gz BLUVRKWEBYVPTP-CQSZACIVSA-N 1 2 273.336 0.864 50 0 CCAALO Cn1c(C[N@H+]2CCO[C@@H](C(N)=O)C2)cc2ccccc21 ZINC000097532657 349643442 /nfs/dbraw/zinc/64/34/42/349643442.db2.gz BLUVRKWEBYVPTP-CQSZACIVSA-N 1 2 273.336 0.864 50 0 CCAALO CCC(NCCC[NH+](CC)CC)=C1C(=O)NC(=O)NC1=O ZINC000101078242 349660767 /nfs/dbraw/zinc/66/07/67/349660767.db2.gz TZOBMRNJFRYOAG-UHFFFAOYSA-N 1 2 296.371 0.338 50 0 CCAALO COC[C@H](O)C[N@@H+]1CCOC[C@@H]1c1c(C)n[nH]c1C ZINC000330585532 293176683 /nfs/dbraw/zinc/17/66/83/293176683.db2.gz WGYBHXOLKDVVQN-VXGBXAGGSA-N 1 2 269.345 0.407 50 0 CCAALO COC[C@H](O)C[N@H+]1CCOC[C@@H]1c1c(C)n[nH]c1C ZINC000330585532 293176688 /nfs/dbraw/zinc/17/66/88/293176688.db2.gz WGYBHXOLKDVVQN-VXGBXAGGSA-N 1 2 269.345 0.407 50 0 CCAALO Cn1ncc(N2CC[NH+](C)CC2)c(Br)c1=O ZINC000028114918 282968757 /nfs/dbraw/zinc/96/87/57/282968757.db2.gz AFEDGOLZVGGMCH-UHFFFAOYSA-N 1 2 287.161 0.295 50 0 CCAALO Cc1nnsc1C(=O)N1CC[NH+](C[C@H](O)C2CC2)CC1 ZINC000085436683 179062845 /nfs/dbraw/zinc/06/28/45/179062845.db2.gz LYVVGDHRBBHGGB-NSHDSACASA-N 1 2 296.396 0.375 50 0 CCAALO COC(=O)[C@@H]1C[C@@H](O)C[N@@H+]1CCN(C)c1ccccc1 ZINC000085794882 179173237 /nfs/dbraw/zinc/17/32/37/179173237.db2.gz VXNQSQGLORDKKO-KGLIPLIRSA-N 1 2 278.352 0.731 50 0 CCAALO COC(=O)[C@@H]1C[C@@H](O)C[N@H+]1CCN(C)c1ccccc1 ZINC000085794882 179173239 /nfs/dbraw/zinc/17/32/39/179173239.db2.gz VXNQSQGLORDKKO-KGLIPLIRSA-N 1 2 278.352 0.731 50 0 CCAALO COc1cccc(NC(=O)C[C@@H]2[NH2+]CCNC2=O)c1 ZINC000000540122 347949739 /nfs/dbraw/zinc/94/97/39/347949739.db2.gz BSISTFKYVAIKDK-NSHDSACASA-N 1 2 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295.350 0.842 50 0 CCAALO Cc1noc(C)c1CC(=O)NC[C@H](C)[NH+]1CCOCC1 ZINC000029959063 348116260 /nfs/dbraw/zinc/11/62/60/348116260.db2.gz FPXISAPZZZOSKO-JTQLQIEISA-N 1 2 281.356 0.671 50 0 CCAALO NC(=O)C[NH+](CCCC1CCCCC1)CC(N)=O ZINC000031475915 348125363 /nfs/dbraw/zinc/12/53/63/348125363.db2.gz FJZRALAZMDQENA-UHFFFAOYSA-N 1 2 255.362 0.620 50 0 CCAALO C[C@@H](C(=O)NC(N)=O)[N@H+](C)Cc1ccc(F)cc1F ZINC000024951887 348087534 /nfs/dbraw/zinc/08/75/34/348087534.db2.gz CIVBUEWEUMGLDP-ZETCQYMHSA-N 1 2 271.267 0.980 50 0 CCAALO C[C@@H](C(=O)NC(N)=O)[N@@H+](C)Cc1ccc(F)cc1F ZINC000024951887 348087537 /nfs/dbraw/zinc/08/75/37/348087537.db2.gz CIVBUEWEUMGLDP-ZETCQYMHSA-N 1 2 271.267 0.980 50 0 CCAALO CS(=O)(=O)NCC[NH+]1CCN(c2ccccc2)CC1 ZINC000038587832 348228282 /nfs/dbraw/zinc/22/82/82/348228282.db2.gz POWZKQUBGWQKEC-UHFFFAOYSA-N 1 2 283.397 0.358 50 0 CCAALO C[C@H](Cn1cc[nH+]c1)NC(=O)CN1CCCC1=O ZINC000042512734 348283085 /nfs/dbraw/zinc/28/30/85/348283085.db2.gz CZJFKAUTGIPCKE-SNVBAGLBSA-N 1 2 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0.793 50 0 CCAALO CCCOCC(=O)N1CCC[N@H+](CC(=O)N(C)C)CC1 ZINC000068523402 348814538 /nfs/dbraw/zinc/81/45/38/348814538.db2.gz FXSOTJAFIKVKHA-UHFFFAOYSA-N 1 2 285.388 0.036 50 0 CCAALO CCCOCC(=O)N1CCC[N@@H+](CC(=O)N(C)C)CC1 ZINC000068523402 348814541 /nfs/dbraw/zinc/81/45/41/348814541.db2.gz FXSOTJAFIKVKHA-UHFFFAOYSA-N 1 2 285.388 0.036 50 0 CCAALO O=C(C[N@@H+]1CCC[C@H]1Cn1cccn1)Nc1nncs1 ZINC000069771325 348860881 /nfs/dbraw/zinc/86/08/81/348860881.db2.gz FKVGSYQSACOSPW-JTQLQIEISA-N 1 2 292.368 0.838 50 0 CCAALO O=C(C[N@H+]1CCC[C@H]1Cn1cccn1)Nc1nncs1 ZINC000069771325 348860883 /nfs/dbraw/zinc/86/08/83/348860883.db2.gz FKVGSYQSACOSPW-JTQLQIEISA-N 1 2 292.368 0.838 50 0 CCAALO CC[C@@H]1C[N@H+](CCn2cncn2)CCN1CCOC ZINC000069842246 348863465 /nfs/dbraw/zinc/86/34/65/348863465.db2.gz AVRXCSAOFGBKDK-CYBMUJFWSA-N 1 2 267.377 0.321 50 0 CCAALO CC[C@@H]1C[N@@H+](CCn2cncn2)CCN1CCOC ZINC000069842246 348863466 /nfs/dbraw/zinc/86/34/66/348863466.db2.gz AVRXCSAOFGBKDK-CYBMUJFWSA-N 1 2 267.377 0.321 50 0 CCAALO Cc1nnc([C@H]2CN(Cc3[nH+]ccn3C)CCO2)[nH]1 ZINC000076047938 349065380 /nfs/dbraw/zinc/06/53/80/349065380.db2.gz UTVSKLVUZFMUCH-SNVBAGLBSA-N 1 2 262.317 0.420 50 0 CCAALO CCCn1nc2c(cc1=O)C[N@H+]([C@H]1CCOC1=O)CC2 ZINC000076064522 349067143 /nfs/dbraw/zinc/06/71/43/349067143.db2.gz ARDBSSUHBXALDY-LBPRGKRZSA-N 1 2 277.324 0.327 50 0 CCAALO CCCn1nc2c(cc1=O)C[N@@H+]([C@H]1CCOC1=O)CC2 ZINC000076064522 349067146 /nfs/dbraw/zinc/06/71/46/349067146.db2.gz ARDBSSUHBXALDY-LBPRGKRZSA-N 1 2 277.324 0.327 50 0 CCAALO CCCn1nc2c(cc1=O)C[N@H+]([C@@H]1CCOC1=O)CC2 ZINC000076064518 349067660 /nfs/dbraw/zinc/06/76/60/349067660.db2.gz ARDBSSUHBXALDY-GFCCVEGCSA-N 1 2 277.324 0.327 50 0 CCAALO CCCn1nc2c(cc1=O)C[N@@H+]([C@@H]1CCOC1=O)CC2 ZINC000076064518 349067663 /nfs/dbraw/zinc/06/76/63/349067663.db2.gz ARDBSSUHBXALDY-GFCCVEGCSA-N 1 2 277.324 0.327 50 0 CCAALO CCCc1cc(C(=O)N(CCO)Cc2[nH+]ccn2C)no1 ZINC000082125510 349291300 /nfs/dbraw/zinc/29/13/00/349291300.db2.gz RFOTZHJHKRFIFL-UHFFFAOYSA-N 1 2 292.339 0.995 50 0 CCAALO C[C@@H]1C[N@@H+](CCNC(=O)NCc2cc[nH]n2)C[C@H](C)O1 ZINC000089936670 349414889 /nfs/dbraw/zinc/41/48/89/349414889.db2.gz IUMBZWBHQLMIMO-PHIMTYICSA-N 1 2 281.360 0.318 50 0 CCAALO C[C@@H]1C[N@H+](CCNC(=O)NCc2cc[nH]n2)C[C@H](C)O1 ZINC000089936670 349414891 /nfs/dbraw/zinc/41/48/91/349414891.db2.gz IUMBZWBHQLMIMO-PHIMTYICSA-N 1 2 281.360 0.318 50 0 CCAALO C[C@H](CNS(C)(=O)=O)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000106054293 186100864 /nfs/dbraw/zinc/10/08/64/186100864.db2.gz QDMYPRKRRPHHSX-OPRDCNLKSA-N 1 2 250.364 0.033 50 0 CCAALO CC[C@H]1CCCCN1C(=O)CN1CC[NH2+]CC1=O ZINC000163362023 350764268 /nfs/dbraw/zinc/76/42/68/350764268.db2.gz OAVYNJHHQUOVEH-NSHDSACASA-N 1 2 253.346 0.209 50 0 CCAALO COC(=O)[C@H]1C[C@@H](O)C[N@@H+]1CCc1csc(C)n1 ZINC000195578113 351919905 /nfs/dbraw/zinc/91/99/05/351919905.db2.gz CRAXNGJSWKKUNJ-GHMZBOCLSA-N 1 2 270.354 0.602 50 0 CCAALO COC(=O)[C@H]1C[C@@H](O)C[N@H+]1CCc1csc(C)n1 ZINC000195578113 351919909 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351978310 /nfs/dbraw/zinc/97/83/10/351978310.db2.gz RFJSBOWMCGMUCP-CYBMUJFWSA-N 1 2 295.383 0.946 50 0 CCAALO CC(C)Cc1cc(CNC(=O)C[N@H+]2CCC[C@@H](O)C2)on1 ZINC000221355206 351978312 /nfs/dbraw/zinc/97/83/12/351978312.db2.gz RFJSBOWMCGMUCP-CYBMUJFWSA-N 1 2 295.383 0.946 50 0 CCAALO CC(=O)N[C@@H]1CCC[N@@H+]([C@@H](C(N)=O)c2ccc(F)cc2)C1 ZINC000222040097 351981155 /nfs/dbraw/zinc/98/11/55/351981155.db2.gz ZEAJEMZCYHCQEC-ZIAGYGMSSA-N 1 2 293.342 0.953 50 0 CCAALO CC(=O)N[C@@H]1CCC[N@H+]([C@@H](C(N)=O)c2ccc(F)cc2)C1 ZINC000222040097 351981158 /nfs/dbraw/zinc/98/11/58/351981158.db2.gz ZEAJEMZCYHCQEC-ZIAGYGMSSA-N 1 2 293.342 0.953 50 0 CCAALO CCOC(=O)[C@H](CC)[N@@H+]1CCC[C@@H](NS(C)(=O)=O)C1 ZINC000229606475 352093119 /nfs/dbraw/zinc/09/31/19/352093119.db2.gz PKPWHCLIEOGMMQ-MNOVXSKESA-N 1 2 292.401 0.342 50 0 CCAALO CCOC(=O)[C@H](CC)[N@H+]1CCC[C@@H](NS(C)(=O)=O)C1 ZINC000229606475 352093120 /nfs/dbraw/zinc/09/31/20/352093120.db2.gz PKPWHCLIEOGMMQ-MNOVXSKESA-N 1 2 292.401 0.342 50 0 CCAALO 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CCc1ccc(OC[C@@H](O)C[N@@H+]2CCNC(=O)C2)cc1 ZINC000048331935 411655276 /nfs/dbraw/zinc/65/52/76/411655276.db2.gz AYBPGPMNGBRYKW-ZDUSSCGKSA-N 1 2 278.352 0.421 50 0 CCAALO CCc1ccc(OC[C@@H](O)C[N@H+]2CCNC(=O)C2)cc1 ZINC000048331935 411655282 /nfs/dbraw/zinc/65/52/82/411655282.db2.gz AYBPGPMNGBRYKW-ZDUSSCGKSA-N 1 2 278.352 0.421 50 0 CCAALO NC(=O)C[N@@H+]1CCCN(C(=O)c2cc(Cl)c[nH]2)CC1 ZINC000049090338 411669284 /nfs/dbraw/zinc/66/92/84/411669284.db2.gz DMOFGHCMXOBSAA-UHFFFAOYSA-N 1 2 284.747 0.301 50 0 CCAALO NC(=O)C[N@H+]1CCCN(C(=O)c2cc(Cl)c[nH]2)CC1 ZINC000049090338 411669291 /nfs/dbraw/zinc/66/92/91/411669291.db2.gz DMOFGHCMXOBSAA-UHFFFAOYSA-N 1 2 284.747 0.301 50 0 CCAALO CC(=O)NCCNc1cc([C@H]2CCOC2)[nH+]c(C)n1 ZINC000426444858 411820006 /nfs/dbraw/zinc/82/00/06/411820006.db2.gz CKKKYPSNPJICOY-NSHDSACASA-N 1 2 264.329 0.837 50 0 CCAALO C[N@H+](CC(=O)NCc1nnc(N)s1)Cc1ccncc1 ZINC000534652319 411828538 /nfs/dbraw/zinc/82/85/38/411828538.db2.gz BMWHZTNLCAKJGB-UHFFFAOYSA-N 1 2 292.368 0.264 50 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CCAALO O=C(NCCc1c[nH]c[nH+]1)c1ccc(-n2cnnn2)cc1 ZINC000020427518 171193446 /nfs/dbraw/zinc/19/34/46/171193446.db2.gz IVBPMOHFZAEFGH-UHFFFAOYSA-N 1 2 283.295 0.358 50 0 CCAALO O=c1c2ccccc2nnn1CCC[NH+]1CCOCC1 ZINC000020677768 171270143 /nfs/dbraw/zinc/27/01/43/171270143.db2.gz RZBONKJFLUFSQX-UHFFFAOYSA-N 1 2 274.324 0.514 50 0 CCAALO C[C@@H]1C[NH+](CC(=O)NC(=O)NCc2ccco2)C[C@@H](C)O1 ZINC000021821983 171334437 /nfs/dbraw/zinc/33/44/37/171334437.db2.gz RWPKLHMFFWEHLC-GHMZBOCLSA-N 1 2 295.339 0.715 50 0 CCAALO O=C(Cn1cccn1)N1CC[NH+](Cc2ccccn2)CC1 ZINC000044890807 175272736 /nfs/dbraw/zinc/27/27/36/175272736.db2.gz YCLAPBLRCGXGFF-UHFFFAOYSA-N 1 2 285.351 0.623 50 0 CCAALO COCC(=O)N1CCN(Cc2cn3ccccc3[nH+]2)CC1 ZINC000044895522 175273595 /nfs/dbraw/zinc/27/35/95/175273595.db2.gz MDYCDLSFAPTWGQ-UHFFFAOYSA-N 1 2 288.351 0.625 50 0 CCAALO C[C@H](C[NH+]1CCOCC1)NC(=O)NCc1ccco1 ZINC000044945377 175282745 /nfs/dbraw/zinc/28/27/45/175282745.db2.gz UNDVDOBDRYBUFC-LLVKDONJSA-N 1 2 267.329 0.800 50 0 CCAALO COc1cc(CNC(=O)NCC[NH+]2CCOCC2)ccn1 ZINC000045545933 175381297 /nfs/dbraw/zinc/38/12/97/175381297.db2.gz QUNBUOJOQRGFJH-UHFFFAOYSA-N 1 2 294.355 0.222 50 0 CCAALO CCn1ccnc1CN1CC[NH+](CC(=O)N2CCC2)CC1 ZINC000069436655 175829815 /nfs/dbraw/zinc/82/98/15/175829815.db2.gz BGJHZIQMMBPYSU-UHFFFAOYSA-N 1 2 291.399 0.253 50 0 CCAALO C[NH+](C)Cc1nnc(C(=O)N2CCC[C@@H](C(C)(C)O)C2)o1 ZINC000071416251 176160278 /nfs/dbraw/zinc/16/02/78/176160278.db2.gz PWDJCSBRYGXQBY-SNVBAGLBSA-N 1 2 296.371 0.754 50 0 CCAALO O[C@H](C[N@@H+]1CCO[C@H](Cn2cncn2)C1)c1ccccc1 ZINC000071876540 176285918 /nfs/dbraw/zinc/28/59/18/176285918.db2.gz CFNHCENOJSWHIG-LSDHHAIUSA-N 1 2 288.351 0.713 50 0 CCAALO O[C@H](C[N@H+]1CCO[C@H](Cn2cncn2)C1)c1ccccc1 ZINC000071876540 176285921 /nfs/dbraw/zinc/28/59/21/176285921.db2.gz CFNHCENOJSWHIG-LSDHHAIUSA-N 1 2 288.351 0.713 50 0 CCAALO CCOC[C@@H](O)C[NH+]1CCN(C(=O)c2ccsc2)CC1 ZINC000071881858 176288463 /nfs/dbraw/zinc/28/84/63/176288463.db2.gz SLOIARDQPYTGRI-ZDUSSCGKSA-N 1 2 298.408 0.903 50 0 CCAALO CC(C)(CNC(=O)N1CCOC(C)(C)C1)[NH+]1CCOCC1 ZINC000075811129 176793263 /nfs/dbraw/zinc/79/32/63/176793263.db2.gz QMKLMZAPLFVNLN-UHFFFAOYSA-N 1 2 299.415 0.918 50 0 CCAALO O=C(NCCn1cc[nH+]c1)c1cc2c([nH]c1=O)CCC2 ZINC000084613330 544491873 /nfs/dbraw/zinc/49/18/73/544491873.db2.gz NBHDETMNGRKTMI-UHFFFAOYSA-N 1 2 272.308 0.490 50 0 CCAALO Cc1cccc(NC(=O)[C@@H]2C[N@H+](C)CCO2)c1O ZINC000084225099 544489977 /nfs/dbraw/zinc/48/99/77/544489977.db2.gz RPFIJMPJTSCKJX-NSHDSACASA-N 1 2 250.298 0.970 50 0 CCAALO Cc1cccc(NC(=O)[C@@H]2C[N@@H+](C)CCO2)c1O ZINC000084225099 544489981 /nfs/dbraw/zinc/48/99/81/544489981.db2.gz RPFIJMPJTSCKJX-NSHDSACASA-N 1 2 250.298 0.970 50 0 CCAALO CNC(=O)c1ccc(C[N@H+](C)[C@@H]2CCOC2=O)cc1 ZINC000029930886 260139573 /nfs/dbraw/zinc/13/95/73/260139573.db2.gz DIJLACTVCMLDDB-GFCCVEGCSA-N 1 2 262.309 0.794 50 0 CCAALO CNC(=O)c1ccc(C[N@@H+](C)[C@@H]2CCOC2=O)cc1 ZINC000029930886 260139575 /nfs/dbraw/zinc/13/95/75/260139575.db2.gz DIJLACTVCMLDDB-GFCCVEGCSA-N 1 2 262.309 0.794 50 0 CCAALO C[N@@H+]1CCN(S(C)(=O)=O)[C@H](c2ccccc2)C1 ZINC000048309042 290053982 /nfs/dbraw/zinc/05/39/82/290053982.db2.gz AYCAEQQHCIJEFU-LBPRGKRZSA-N 1 2 254.355 0.935 50 0 CCAALO C[N@H+]1CCN(S(C)(=O)=O)[C@H](c2ccccc2)C1 ZINC000048309042 290053983 /nfs/dbraw/zinc/05/39/83/290053983.db2.gz AYCAEQQHCIJEFU-LBPRGKRZSA-N 1 2 254.355 0.935 50 0 CCAALO C[C@@H]1C[NH+](CC(=O)NC(=O)NC(C)(C)C)C[C@@H](C)O1 ZINC000021821954 296982026 /nfs/dbraw/zinc/98/20/26/296982026.db2.gz CVNFYSWSJSAOET-NXEZZACHSA-N 1 2 271.361 0.720 50 0 CCAALO C[C@H](C(=O)NC12CC3CC(CC(C3)C1)C2)[N@H+](C)CC(N)=O ZINC000047629012 298138637 /nfs/dbraw/zinc/13/86/37/298138637.db2.gz MURCFGHORNTULM-GYPVXTSCSA-N 1 2 293.411 0.877 50 0 CCAALO C[C@H](C(=O)NC12CC3CC(CC(C3)C1)C2)[N@@H+](C)CC(N)=O ZINC000047629012 298138638 /nfs/dbraw/zinc/13/86/38/298138638.db2.gz MURCFGHORNTULM-GYPVXTSCSA-N 1 2 293.411 0.877 50 0 CCAALO CCCS(=O)(=O)NC[C@@H](C)[NH2+]Cc1cscn1 ZINC000534652293 328337866 /nfs/dbraw/zinc/33/78/66/328337866.db2.gz BPMVHKOXPRPZPD-SECBINFHSA-N 1 2 277.415 0.951 50 0 CCAALO CC(C)(C)CN1CCC[C@@H]([N@@H+]2CCOC[C@@H]2CO)C1=O ZINC000585094526 545102596 /nfs/dbraw/zinc/10/25/96/545102596.db2.gz YLMOLZWJUBYILE-QWHCGFSZSA-N 1 2 284.400 0.717 50 0 CCAALO CC(C)(C)CN1CCC[C@@H]([N@H+]2CCOC[C@@H]2CO)C1=O ZINC000585094526 545102597 /nfs/dbraw/zinc/10/25/97/545102597.db2.gz YLMOLZWJUBYILE-QWHCGFSZSA-N 1 2 284.400 0.717 50 0 CCAALO C[N@H+](Cc1ncon1)C1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000670446621 545235677 /nfs/dbraw/zinc/23/56/77/545235677.db2.gz LNGWDUOMRJKGSH-LBPRGKRZSA-N 1 2 294.355 0.671 50 0 CCAALO C[N@@H+](Cc1ncon1)C1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000670446621 545235678 /nfs/dbraw/zinc/23/56/78/545235678.db2.gz LNGWDUOMRJKGSH-LBPRGKRZSA-N 1 2 294.355 0.671 50 0 CCAALO COCC[C@@H]1C[N@H+](CC(=O)N2CCCC2)CCO1 ZINC000670453882 545236171 /nfs/dbraw/zinc/23/61/71/545236171.db2.gz QXBGUAJZYHUGPU-GFCCVEGCSA-N 1 2 256.346 0.346 50 0 CCAALO COCC[C@@H]1C[N@@H+](CC(=O)N2CCCC2)CCO1 ZINC000670453882 545236172 /nfs/dbraw/zinc/23/61/72/545236172.db2.gz QXBGUAJZYHUGPU-GFCCVEGCSA-N 1 2 256.346 0.346 50 0 CCAALO O=C(C[N@H+](Cc1ccccn1)C1CC1)N1CCOCC1 ZINC000181306536 623649209 /nfs/dbraw/zinc/64/92/09/623649209.db2.gz PSQPLQIKVQCXFW-UHFFFAOYSA-N 1 2 275.352 0.905 50 0 CCAALO O=C(C[N@@H+](Cc1ccccn1)C1CC1)N1CCOCC1 ZINC000181306536 623649212 /nfs/dbraw/zinc/64/92/12/623649212.db2.gz PSQPLQIKVQCXFW-UHFFFAOYSA-N 1 2 275.352 0.905 50 0 CCAALO C[C@H]1CCCC[N@H+]1C1CN(C(=O)Cc2n[nH]c(=O)[nH]2)C1 ZINC000426498793 812840518 /nfs/dbraw/zinc/84/05/18/812840518.db2.gz YCWLPBBZGLYYND-VIFPVBQESA-N 1 2 279.344 0.138 50 0 CCAALO O=C(Cc1n[nH]c(=O)[nH]1)NCCCC[NH+]1CCCCCC1 ZINC000426545207 812845517 /nfs/dbraw/zinc/84/55/17/812845517.db2.gz ZWDITGZRTIMMRD-UHFFFAOYSA-N 1 2 295.387 0.825 50 0 CCAALO C[C@@H](CN(C)C(=O)NCc1ncc[nH]1)[NH+]1CCOCC1 ZINC000426613689 812921538 /nfs/dbraw/zinc/92/15/38/812921538.db2.gz XATPANQRMFOLPJ-NSHDSACASA-N 1 2 281.360 0.272 50 0 CCAALO C[C@@H](c1ncnn1-c1ccncc1)N1CC[NH+](C)CC1 ZINC000822279841 821477555 /nfs/dbraw/zinc/47/75/55/821477555.db2.gz YEHTYDXEWPMVGZ-LBPRGKRZSA-N 1 2 272.356 0.971 50 0 CCAALO COCC[C@@H]1CN(CC(C)(C)[NH+]2CCOCC2)CCO1 ZINC000824384132 821628923 /nfs/dbraw/zinc/62/89/23/821628923.db2.gz MZHUBKFYZYOSQQ-CQSZACIVSA-N 1 2 286.416 0.835 50 0 CCAALO O=C1N[C@@H](CC2CCCCC2)C(=O)N[C@H]1Cc1c[nH]c[nH+]1 ZINC000828321128 821764120 /nfs/dbraw/zinc/76/41/20/821764120.db2.gz IBOFAMKZZCFNOW-STQMWFEESA-N 1 2 290.367 0.906 50 0 CCAALO O=C1N[C@@H](CC2CCCCC2)C(=O)N[C@H]1Cc1c[nH+]c[nH]1 ZINC000828321128 821764123 /nfs/dbraw/zinc/76/41/23/821764123.db2.gz IBOFAMKZZCFNOW-STQMWFEESA-N 1 2 290.367 0.906 50 0 CCAALO CCCCCOCC(=O)N1CC[N@H+](C)C[C@H]1CO ZINC000585127624 839614914 /nfs/dbraw/zinc/61/49/14/839614914.db2.gz FNCAWLWSFSGEMN-LBPRGKRZSA-N 1 2 258.362 0.328 50 0 CCAALO CCCCCOCC(=O)N1CC[N@@H+](C)C[C@H]1CO ZINC000585127624 839614922 /nfs/dbraw/zinc/61/49/22/839614922.db2.gz FNCAWLWSFSGEMN-LBPRGKRZSA-N 1 2 258.362 0.328 50 0 CCAALO O[C@H](CNc1ncc(Cl)cn1)C[NH+]1CCOCC1 ZINC000096449384 230375277 /nfs/dbraw/zinc/37/52/77/230375277.db2.gz IOFWKLILTXMVJD-SNVBAGLBSA-N 1 2 272.736 0.235 50 0 CCAALO CC(C)[C@H](NC(=O)[C@@H]1CC(=O)N(C)C1)c1[nH+]ccn1C ZINC000095950159 185038866 /nfs/dbraw/zinc/03/88/66/185038866.db2.gz VYTLKGYXHQKSBW-PWSUYJOCSA-N 1 2 278.356 0.712 50 0 CCAALO O=C(CCC[NH+]1CCCCC1)NCCc1n[nH]c(=O)[nH]1 ZINC000095371179 349603886 /nfs/dbraw/zinc/60/38/86/349603886.db2.gz VGXGEVWJVIWRDP-UHFFFAOYSA-N 1 2 281.360 0.023 50 0 CCAALO CCNC(=O)N1CC[NH+]([C@H]2CCCN(C(C)C)C2=O)CC1 ZINC000095963657 349615734 /nfs/dbraw/zinc/61/57/34/349615734.db2.gz VDXHBEFZGYPYEE-ZDUSSCGKSA-N 1 2 296.415 0.733 50 0 CCAALO CCNC(=O)N1CC[NH+]([C@@H]2CCCN(C(C)C)C2=O)CC1 ZINC000095963656 349615746 /nfs/dbraw/zinc/61/57/46/349615746.db2.gz VDXHBEFZGYPYEE-CYBMUJFWSA-N 1 2 296.415 0.733 50 0 CCAALO CCN1C[C@@H](C(=O)N[C@@H]2CCc3[nH+]ccn3C2)CC1=O ZINC000097197487 349633085 /nfs/dbraw/zinc/63/30/85/349633085.db2.gz AIDGLDSVWBRWAC-WDEREUQCSA-N 1 2 276.340 0.183 50 0 CCAALO OCCn1ncc2c1nc[nH+]c2NC[C@@H]1CCOC1 ZINC000097200325 349634001 /nfs/dbraw/zinc/63/40/01/349634001.db2.gz MRKBPEZMDXNNMJ-VIFPVBQESA-N 1 2 263.301 0.267 50 0 CCAALO C[NH+]1CCN(c2c(=O)c(=O)c2NCc2cccnc2)CC1 ZINC000101683486 349668477 /nfs/dbraw/zinc/66/84/77/349668477.db2.gz NITYLRNRIXJANA-UHFFFAOYSA-N 1 2 286.335 0.042 50 0 CCAALO CCOC(=O)CC[C@@H](C)[N@@H+]1CCO[C@H](CC(=O)OC)C1 ZINC000253415758 352534763 /nfs/dbraw/zinc/53/47/63/352534763.db2.gz UYBZQJTYVRPTPZ-VXGBXAGGSA-N 1 2 287.356 0.982 50 0 CCAALO CCOC(=O)CC[C@@H](C)[N@H+]1CCO[C@H](CC(=O)OC)C1 ZINC000253415758 352534768 /nfs/dbraw/zinc/53/47/68/352534768.db2.gz UYBZQJTYVRPTPZ-VXGBXAGGSA-N 1 2 287.356 0.982 50 0 CCAALO COCC1(C(=O)NC[C@H]2C[N@H+](C)CCO2)CCC1 ZINC000367261169 232291449 /nfs/dbraw/zinc/29/14/49/232291449.db2.gz XAGMDPIXMZSKLD-NSHDSACASA-N 1 2 256.346 0.250 50 0 CCAALO COCC1(C(=O)NC[C@H]2C[N@@H+](C)CCO2)CCC1 ZINC000367261169 232291452 /nfs/dbraw/zinc/29/14/52/232291452.db2.gz XAGMDPIXMZSKLD-NSHDSACASA-N 1 2 256.346 0.250 50 0 CCAALO CCc1ccc(NC(=O)C[C@@H]2[NH2+]CCNC2=O)cc1 ZINC000000541705 347950019 /nfs/dbraw/zinc/95/00/19/347950019.db2.gz KJSHSFZYOCQJEO-LBPRGKRZSA-N 1 2 261.325 0.666 50 0 CCAALO O=C1CS[C@H](c2ccncc2)N1CC[NH+]1CCOCC1 ZINC000019799371 348071122 /nfs/dbraw/zinc/07/11/22/348071122.db2.gz VTRYJFMEZYRRLB-CQSZACIVSA-N 1 2 293.392 0.988 50 0 CCAALO O=c1[nH]c2ccccc2c(=O)n1CC[NH+]1CCOCC1 ZINC000015424751 348041373 /nfs/dbraw/zinc/04/13/73/348041373.db2.gz XRCAMAKUUBIXIB-UHFFFAOYSA-N 1 2 275.308 0.022 50 0 CCAALO O=C1C[C@@H]([NH+]2CCN(c3ccccc3)CC2)C(=O)N1 ZINC000017877569 348055589 /nfs/dbraw/zinc/05/55/89/348055589.db2.gz UEVUCNWNHLDHGC-GFCCVEGCSA-N 1 2 259.309 0.224 50 0 CCAALO O=C(c1nc[nH]n1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000018181409 348056569 /nfs/dbraw/zinc/05/65/69/348056569.db2.gz YPDUKPMDFAZLGT-UHFFFAOYSA-N 1 2 271.324 0.763 50 0 CCAALO COC(=O)c1ccc(C[N@H+](CC(N)=O)C(C)C)o1 ZINC000031345531 348124855 /nfs/dbraw/zinc/12/48/55/348124855.db2.gz BOYVOKSFZKMGSF-UHFFFAOYSA-N 1 2 254.286 0.762 50 0 CCAALO COC(=O)c1ccc(C[N@@H+](CC(N)=O)C(C)C)o1 ZINC000031345531 348124856 /nfs/dbraw/zinc/12/48/56/348124856.db2.gz BOYVOKSFZKMGSF-UHFFFAOYSA-N 1 2 254.286 0.762 50 0 CCAALO O=C(C[NH+]1CCN(c2ccccc2)CC1)N1CCOCC1 ZINC000034685364 348151448 /nfs/dbraw/zinc/15/14/48/348151448.db2.gz ACOIMMJJSQUWNT-UHFFFAOYSA-N 1 2 289.379 0.667 50 0 CCAALO COCCNC(=O)C[NH+]1CCN(c2ccc(O)cc2)CC1 ZINC000036382479 348166600 /nfs/dbraw/zinc/16/66/00/348166600.db2.gz KPKRVXLMJNPARJ-UHFFFAOYSA-N 1 2 293.367 0.277 50 0 CCAALO Cc1cc(NC(=O)[C@H](C)[NH+]2CCC(CC(N)=O)CC2)on1 ZINC000044951153 348330401 /nfs/dbraw/zinc/33/04/01/348330401.db2.gz MDXLKFPXGIPNCZ-JTQLQIEISA-N 1 2 294.355 0.897 50 0 CCAALO C[C@@H](CNC(=O)NCc1ccoc1)[NH+]1CCOCC1 ZINC000044969253 348331421 /nfs/dbraw/zinc/33/14/21/348331421.db2.gz XSPLNGYQEKFTLX-NSHDSACASA-N 1 2 267.329 0.800 50 0 CCAALO Cn1cc(S(=O)(=O)NC[C@H](c2ccco2)[NH+](C)C)cn1 ZINC000046033628 348347229 /nfs/dbraw/zinc/34/72/29/348347229.db2.gz HSCSWJJCHGRPNJ-LLVKDONJSA-N 1 2 298.368 0.594 50 0 CCAALO NC(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)n2)CC1 ZINC000058356601 348626079 /nfs/dbraw/zinc/62/60/79/348626079.db2.gz SUGXHTFCOBMYNH-UHFFFAOYSA-N 1 2 288.273 0.708 50 0 CCAALO Cc1[nH+]c2n(c1C)CCN(CCCC(=O)NC(N)=O)C2 ZINC000065520783 348720136 /nfs/dbraw/zinc/72/01/36/348720136.db2.gz AMSKHWISDNUBLQ-UHFFFAOYSA-N 1 2 279.344 0.291 50 0 CCAALO COCC[NH+]1CCN(C(=O)c2n[nH]c3ccccc32)CC1 ZINC000065552877 348721476 /nfs/dbraw/zinc/72/14/76/348721476.db2.gz XPACLMCKJIWCLH-UHFFFAOYSA-N 1 2 288.351 0.967 50 0 CCAALO C[C@H]1CCCN(S(=O)(=O)N(C)Cc2[nH+]ccn2C)C1 ZINC000065612937 348723980 /nfs/dbraw/zinc/72/39/80/348723980.db2.gz YNYPWUVIYZOXCK-NSHDSACASA-N 1 2 286.401 0.829 50 0 CCAALO CN(C)c1cc(N2CCC[C@@H](NS(C)(=O)=O)C2)nc[nH+]1 ZINC000065269191 348709851 /nfs/dbraw/zinc/70/98/51/348709851.db2.gz IORFIXVZWSAXTE-SNVBAGLBSA-N 1 2 299.400 0.061 50 0 CCAALO CN(C)c1cc(N2CCC[C@@H](NS(C)(=O)=O)C2)[nH+]cn1 ZINC000065269191 348709856 /nfs/dbraw/zinc/70/98/56/348709856.db2.gz IORFIXVZWSAXTE-SNVBAGLBSA-N 1 2 299.400 0.061 50 0 CCAALO OCC1(O)CC[NH+](Cc2nc(-c3cccnc3)no2)CC1 ZINC000067843282 348787461 /nfs/dbraw/zinc/78/74/61/348787461.db2.gz YDBUBOKQNVICDV-UHFFFAOYSA-N 1 2 290.323 0.451 50 0 CCAALO CCOCC(=O)N1CC[NH+](C[C@H](O)c2ccccc2)CC1 ZINC000069968765 348867788 /nfs/dbraw/zinc/86/77/88/348867788.db2.gz FHEXYZADGDYQBI-HNNXBMFYSA-N 1 2 292.379 0.901 50 0 CCAALO CC(=O)N1CC(C(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000070814830 348897426 /nfs/dbraw/zinc/89/74/26/348897426.db2.gz SNWOUNFAKXCWPI-UHFFFAOYSA-N 1 2 288.351 0.209 50 0 CCAALO CCCc1c[nH+]c(C)nc1N1CC[C@H](CO)[C@H](O)C1 ZINC000072161436 348915732 /nfs/dbraw/zinc/91/57/32/348915732.db2.gz OWJOMRXDBCBMDY-CHWSQXEVSA-N 1 2 265.357 0.917 50 0 CCAALO Cc1noc(COCC(=O)N[C@@H]2CCc3[nH+]ccn3C2)n1 ZINC000072284656 348919497 /nfs/dbraw/zinc/91/94/97/348919497.db2.gz XADDGIIDZQLHMN-SNVBAGLBSA-N 1 2 291.311 0.222 50 0 CCAALO CCn1ccnc1CN1CC[NH+](CCNC(C)=O)CC1 ZINC000075605648 349040945 /nfs/dbraw/zinc/04/09/45/349040945.db2.gz VVGYFBVVSSKBJT-UHFFFAOYSA-N 1 2 279.388 0.157 50 0 CCAALO O=S(=O)(C[C@@H]1CCOC1)N1CCC[C@H]1Cn1cc[nH+]c1 ZINC000076050118 349065268 /nfs/dbraw/zinc/06/52/68/349065268.db2.gz IRSMCIFKUXICDF-OLZOCXBDSA-N 1 2 299.396 0.714 50 0 CCAALO Cc1nc(CN(C)[C@@H]2CC[N@@H+]([C@@H]3C[C@H](C)OC3=O)C2)no1 ZINC000078891087 349158157 /nfs/dbraw/zinc/15/81/57/349158157.db2.gz VOWVEGHVLYNRFC-MVWJERBFSA-N 1 2 294.355 0.588 50 0 CCAALO Cc1nc(CN(C)[C@@H]2CC[N@H+]([C@@H]3C[C@H](C)OC3=O)C2)no1 ZINC000078891087 349158159 /nfs/dbraw/zinc/15/81/59/349158159.db2.gz VOWVEGHVLYNRFC-MVWJERBFSA-N 1 2 294.355 0.588 50 0 CCAALO Cn1ncc2c1nc[nH+]c2N1CCc2nn(C)c(=O)cc2C1 ZINC000078931431 349160673 /nfs/dbraw/zinc/16/06/73/349160673.db2.gz VWMULYTUHWXAIX-UHFFFAOYSA-N 1 2 297.322 0.020 50 0 CCAALO CC(C)(C)[N@H+](CC(N)=O)CC(=O)NCC1CCC1 ZINC000089643053 349396932 /nfs/dbraw/zinc/39/69/32/349396932.db2.gz 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/nfs/dbraw/zinc/93/64/64/351936464.db2.gz CJVCRCXCEWQCPX-UHFFFAOYSA-N 1 2 298.354 0.970 50 0 CCAALO CCn1ncnc1C[N@H+]1CCc2nc(-c3cn[nH]c3)[nH]c2C1 ZINC000215664386 351936468 /nfs/dbraw/zinc/93/64/68/351936468.db2.gz CJVCRCXCEWQCPX-UHFFFAOYSA-N 1 2 298.354 0.970 50 0 CCAALO CCn1ncnc1C[N@@H+]1CCCN(c2ncccn2)CC1 ZINC000216398311 351942615 /nfs/dbraw/zinc/94/26/15/351942615.db2.gz WJJLJKSPLKOVJH-UHFFFAOYSA-N 1 2 287.371 0.800 50 0 CCAALO CCn1ncnc1C[N@H+]1CCCN(c2ncccn2)CC1 ZINC000216398311 351942617 /nfs/dbraw/zinc/94/26/17/351942617.db2.gz WJJLJKSPLKOVJH-UHFFFAOYSA-N 1 2 287.371 0.800 50 0 CCAALO COC(=O)[C@@H]1C[C@H](O)C[N@@H+]1Cc1ccc(C)nc1C ZINC000225577269 352009123 /nfs/dbraw/zinc/00/91/23/352009123.db2.gz XAZURIMXDGEBAQ-STQMWFEESA-N 1 2 264.325 0.807 50 0 CCAALO COC(=O)[C@@H]1C[C@H](O)C[N@H+]1Cc1ccc(C)nc1C ZINC000225577269 352009128 /nfs/dbraw/zinc/00/91/28/352009128.db2.gz XAZURIMXDGEBAQ-STQMWFEESA-N 1 2 264.325 0.807 50 0 CCAALO COC(=O)N[C@@H](C)C(=O)N(C)Cc1[nH]cc(C)[nH+]1 ZINC000219100194 351964663 /nfs/dbraw/zinc/96/46/63/351964663.db2.gz GXEUXTZTQZWPPE-QMMMGPOBSA-N 1 2 254.290 0.421 50 0 CCAALO O=C([C@H]1[C@@H]2CCCC[C@@H]21)N(CCO)CC[NH+]1CCOCC1 ZINC000245338957 352317480 /nfs/dbraw/zinc/31/74/80/352317480.db2.gz PQFXTEKRBJGRHS-FICVDOATSA-N 1 2 296.411 0.576 50 0 CCAALO Cc1nc(N(CCO)[C@@H]2CCO[C@H]2C)nc(N(C)C)[nH+]1 ZINC000241923324 352305827 /nfs/dbraw/zinc/30/58/27/352305827.db2.gz UFAFFYOQHVFBHQ-GXSJLCMTSA-N 1 2 281.360 0.222 50 0 CCAALO Cc1nc(N(C)C)nc(N(CCO)[C@@H]2CCO[C@H]2C)[nH+]1 ZINC000241923324 352305830 /nfs/dbraw/zinc/30/58/30/352305830.db2.gz UFAFFYOQHVFBHQ-GXSJLCMTSA-N 1 2 281.360 0.222 50 0 CCAALO COCC[NH+](CCOC)Cc1cn(C(C)C)nn1 ZINC000242302158 352305896 /nfs/dbraw/zinc/30/58/96/352305896.db2.gz YPYACBPMIWFLMJ-UHFFFAOYSA-N 1 2 256.350 0.954 50 0 CCAALO O=c1[nH]ccn1CC[N@@H+]1CCC[C@@H](c2ccn[nH]2)C1 ZINC000244794580 352312992 /nfs/dbraw/zinc/31/29/92/352312992.db2.gz QPKGKAFUBGXLPC-LLVKDONJSA-N 1 2 261.329 0.779 50 0 CCAALO CN(C)S(=O)(=O)N1CC[N@H+](C)[C@@H](Cc2ccccc2)C1 ZINC000252496714 352517719 /nfs/dbraw/zinc/51/77/19/352517719.db2.gz PPPMEPLTGJJGDI-AWEZNQCLSA-N 1 2 297.424 0.652 50 0 CCAALO CN(C)S(=O)(=O)N1CC[N@@H+](C)[C@@H](Cc2ccccc2)C1 ZINC000252496714 352517721 /nfs/dbraw/zinc/51/77/21/352517721.db2.gz PPPMEPLTGJJGDI-AWEZNQCLSA-N 1 2 297.424 0.652 50 0 CCAALO COC(=O)[C@@H](C)C[N@@H+]1CCO[C@@H](c2nnc(C)[nH]2)C1 ZINC000252516312 352519572 /nfs/dbraw/zinc/51/95/72/352519572.db2.gz RRELXGGZBYJMJK-WCBMZHEXSA-N 1 2 268.317 0.296 50 0 CCAALO COC(=O)[C@@H](C)C[N@H+]1CCO[C@@H](c2nnc(C)[nH]2)C1 ZINC000252516312 352519574 /nfs/dbraw/zinc/51/95/74/352519574.db2.gz RRELXGGZBYJMJK-WCBMZHEXSA-N 1 2 268.317 0.296 50 0 CCAALO Cc1nc(CN(C)[C@@H]2CC[N@@H+]([C@H]3C[C@H](C)OC3=O)C2)no1 ZINC000257366386 352553383 /nfs/dbraw/zinc/55/33/83/352553383.db2.gz VOWVEGHVLYNRFC-WCQGTBRESA-N 1 2 294.355 0.588 50 0 CCAALO Cc1nc(CN(C)[C@@H]2CC[N@H+]([C@H]3C[C@H](C)OC3=O)C2)no1 ZINC000257366386 352553386 /nfs/dbraw/zinc/55/33/86/352553386.db2.gz VOWVEGHVLYNRFC-WCQGTBRESA-N 1 2 294.355 0.588 50 0 CCAALO COCCn1c[nH+]cc1CNC(=O)c1cncn1C ZINC000299772370 354049648 /nfs/dbraw/zinc/04/96/48/354049648.db2.gz ZUNBWJAQPSSERQ-UHFFFAOYSA-N 1 2 263.301 0.193 50 0 CCAALO CO[C@]1(C(=O)N2CCC(c3c[nH+]c[nH]3)CC2)CCOC1 ZINC000330029833 354287358 /nfs/dbraw/zinc/28/73/58/354287358.db2.gz QQPKBUACGDCFEY-CQSZACIVSA-N 1 2 279.340 0.921 50 0 CCAALO CO[C@]1(C(=O)N2CCC(c3c[nH]c[nH+]3)CC2)CCOC1 ZINC000330029833 354287360 /nfs/dbraw/zinc/28/73/60/354287360.db2.gz QQPKBUACGDCFEY-CQSZACIVSA-N 1 2 279.340 0.921 50 0 CCAALO NC(=O)NCC(=O)N1CC[NH+](Cc2cccc(O)c2)CC1 ZINC000330690510 203120414 /nfs/dbraw/zinc/12/04/14/203120414.db2.gz WQAWQZYWKFGAGF-UHFFFAOYSA-N 1 2 292.339 0.119 50 0 CCAALO C[C@@H](c1ccncn1)[N@H+](C)Cc1cc(=O)n2[nH]cnc2n1 ZINC000334159576 206119954 /nfs/dbraw/zinc/11/99/54/206119954.db2.gz CKCBZFNDMHRZMB-VIFPVBQESA-N 1 2 285.311 0.401 50 0 CCAALO C[C@@H](c1ccncn1)[N@@H+](C)Cc1cc(=O)n2[nH]cnc2n1 ZINC000334159576 206119956 /nfs/dbraw/zinc/11/99/56/206119956.db2.gz CKCBZFNDMHRZMB-VIFPVBQESA-N 1 2 285.311 0.401 50 0 CCAALO COCC(=O)N1CC[NH2+][C@@H](c2cccc(F)c2)C1 ZINC000335313520 208168803 /nfs/dbraw/zinc/16/88/03/208168803.db2.gz ZRSSUVVGQGETHK-GFCCVEGCSA-N 1 2 252.289 0.945 50 0 CCAALO COc1ccc(C[NH+]2CCN(CCO)CC2)cc1 ZINC000023114737 388801077 /nfs/dbraw/zinc/80/10/77/388801077.db2.gz RUQSUWIPDMGKRC-UHFFFAOYSA-N 1 2 250.342 0.805 50 0 CCAALO O=C1c2ccccc2C(=O)N1C[N@H+]1CCC[C@H](O)C1 ZINC000023623725 388805062 /nfs/dbraw/zinc/80/50/62/388805062.db2.gz IFKKKEPNLLTTNE-JTQLQIEISA-N 1 2 260.293 0.697 50 0 CCAALO O=C1c2ccccc2C(=O)N1C[N@@H+]1CCC[C@H](O)C1 ZINC000023623725 388805067 /nfs/dbraw/zinc/80/50/67/388805067.db2.gz IFKKKEPNLLTTNE-JTQLQIEISA-N 1 2 260.293 0.697 50 0 CCAALO CN(C)c1[nH+]cccc1CNC(=O)CN1CCCCC1=O ZINC000012583138 388786402 /nfs/dbraw/zinc/78/64/02/388786402.db2.gz MHSQNWSMWGLQSC-UHFFFAOYSA-N 1 2 290.367 0.776 50 0 CCAALO CC12CN3CC(C)(C[NH+](C1)C31CCOCC1)C2=O ZINC000019323842 388791323 /nfs/dbraw/zinc/79/13/23/388791323.db2.gz ZINDLYBAKMXOGI-UHFFFAOYSA-N 1 2 250.342 0.720 50 0 CCAALO C[C@H]1C[NH+](CCn2nc3ccccn3c2=O)C[C@H](C)O1 ZINC000032777965 388833647 /nfs/dbraw/zinc/83/36/47/388833647.db2.gz MIZSNFZUYBRNCE-RYUDHWBXSA-N 1 2 276.340 0.605 50 0 CCAALO CC[N@@H+]1CCNC(=O)[C@@H]1CC(=O)OCc1ccccc1 ZINC000035826278 388837775 /nfs/dbraw/zinc/83/77/75/388837775.db2.gz RVRGECYUBNFLMX-ZDUSSCGKSA-N 1 2 276.336 0.940 50 0 CCAALO CC[N@H+]1CCNC(=O)[C@@H]1CC(=O)OCc1ccccc1 ZINC000035826278 388837778 /nfs/dbraw/zinc/83/77/78/388837778.db2.gz RVRGECYUBNFLMX-ZDUSSCGKSA-N 1 2 276.336 0.940 50 0 CCAALO OCCN1CC[NH+](CCOc2cccc(F)c2)CC1 ZINC000048060770 388886413 /nfs/dbraw/zinc/88/64/13/388886413.db2.gz ZCKMYDLFSRGTEK-UHFFFAOYSA-N 1 2 268.332 0.814 50 0 CCAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)CN1CCCCCC1=O ZINC000048234272 388887676 /nfs/dbraw/zinc/88/76/76/388887676.db2.gz KQNOJDJNDOUWDR-LBPRGKRZSA-N 1 2 278.356 0.790 50 0 CCAALO O=C(C[NH+]1CCN(Cc2cscn2)CC1)NCC1CC1 ZINC000049442087 388920185 /nfs/dbraw/zinc/92/01/85/388920185.db2.gz GPXRIHAZCLZOOU-UHFFFAOYSA-N 1 2 294.424 0.787 50 0 CCAALO Cc1nc2[nH]ccc2c(N2CC[C@@H](S(N)(=O)=O)C2)[nH+]1 ZINC000079047746 388993157 /nfs/dbraw/zinc/99/31/57/388993157.db2.gz QJXPWZOBHZYFDJ-MRVPVSSYSA-N 1 2 281.341 0.134 50 0 CCAALO NC(=O)[C@@H]1C[N@H+](Cc2ccc3ccccc3n2)CCO1 ZINC000096412948 389060647 /nfs/dbraw/zinc/06/06/47/389060647.db2.gz KOMWVXXJFNEWAZ-AWEZNQCLSA-N 1 2 271.320 0.921 50 0 CCAALO NC(=O)[C@@H]1C[N@@H+](Cc2ccc3ccccc3n2)CCO1 ZINC000096412948 389060650 /nfs/dbraw/zinc/06/06/50/389060650.db2.gz KOMWVXXJFNEWAZ-AWEZNQCLSA-N 1 2 271.320 0.921 50 0 CCAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)c1cnn3cccnc13)C2 ZINC000097198193 389067572 /nfs/dbraw/zinc/06/75/72/389067572.db2.gz ONXPOYSUTVXLCD-NSHDSACASA-N 1 2 296.334 0.979 50 0 CCAALO C[C@@H]1CN(c2nc(N)c3ccccc3[nH+]2)CCS1(=O)=O ZINC000095943155 389043889 /nfs/dbraw/zinc/04/38/89/389043889.db2.gz YUCRHHDTPKZXGO-SECBINFHSA-N 1 2 292.364 0.835 50 0 CCAALO C[N@@H+]1CCO[C@H](C(=O)N2CCO[C@@H]3CCCC[C@H]32)C1 ZINC000230089327 389157621 /nfs/dbraw/zinc/15/76/21/389157621.db2.gz RQHPOWFZIUMPGR-UPJWGTAASA-N 1 2 268.357 0.487 50 0 CCAALO C[N@H+]1CCO[C@H](C(=O)N2CCO[C@@H]3CCCC[C@H]32)C1 ZINC000230089327 389157624 /nfs/dbraw/zinc/15/76/24/389157624.db2.gz RQHPOWFZIUMPGR-UPJWGTAASA-N 1 2 268.357 0.487 50 0 CCAALO O=S(=O)(NCCc1[nH]cc[nH+]1)N1CCCCCC1 ZINC000141482901 389273019 /nfs/dbraw/zinc/27/30/19/389273019.db2.gz SAQUDALIZNFERW-UHFFFAOYSA-N 1 2 272.374 0.663 50 0 CCAALO CN1C(=O)[C@@H]2CCC[C@H]1CN(C(=O)NCc1[nH]cc[nH+]1)C2 ZINC000426589793 389673732 /nfs/dbraw/zinc/67/37/32/389673732.db2.gz PFOIUMKQLKMHBQ-MNOVXSKESA-N 1 2 291.355 0.562 50 0 CCAALO Cc1nnc(CN(C)C(=O)NCCCn2cc[nH+]c2)o1 ZINC000426621581 389674199 /nfs/dbraw/zinc/67/41/99/389674199.db2.gz IARCLXVKQFLHFT-UHFFFAOYSA-N 1 2 278.316 0.806 50 0 CCAALO CC(=O)N1CCN(c2cc(-n3cccc3)nc[nH+]2)CC1 ZINC000085472161 135037618 /nfs/dbraw/zinc/03/76/18/135037618.db2.gz FXUMDXSAYUBDAS-UHFFFAOYSA-N 1 2 271.324 0.936 50 0 CCAALO CCN(CC)c1nc2c(cnn2C)c(NCCO)[nH+]1 ZINC000007449819 170285918 /nfs/dbraw/zinc/28/59/18/170285918.db2.gz QERZDJMNYIUMCJ-UHFFFAOYSA-N 1 2 264.333 0.614 50 0 CCAALO O=C(NCCCn1cc[nH+]c1)C(=O)Nc1cccnc1 ZINC000009855682 170386759 /nfs/dbraw/zinc/38/67/59/170386759.db2.gz TXLOQRHZMHEMAX-UHFFFAOYSA-N 1 2 273.296 0.423 50 0 CCAALO CCCc1cc(C(=O)NCC[NH+]2CCOCC2)[nH]n1 ZINC000047629899 411648418 /nfs/dbraw/zinc/64/84/18/411648418.db2.gz HUIRQGVCPZWBPL-UHFFFAOYSA-N 1 2 266.345 0.424 50 0 CCAALO O=C(CN1CC[NH+](Cc2ccco2)CC1)NC1CC1 ZINC000020479638 171221924 /nfs/dbraw/zinc/22/19/24/171221924.db2.gz DQIPGCYRBCHXRO-UHFFFAOYSA-N 1 2 263.341 0.676 50 0 CCAALO C[N@H+](Cc1ccccc1)[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000037487349 173230011 /nfs/dbraw/zinc/23/00/11/173230011.db2.gz SCMJJDMOJDNXAP-RYUDHWBXSA-N 1 2 255.339 0.276 50 0 CCAALO C[N@@H+](Cc1ccccc1)[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000037487349 173230012 /nfs/dbraw/zinc/23/00/12/173230012.db2.gz SCMJJDMOJDNXAP-RYUDHWBXSA-N 1 2 255.339 0.276 50 0 CCAALO CCOC(=O)[C@](C)([NH3+])c1ccc(S(C)(=O)=O)cc1 ZINC000037514814 173246526 /nfs/dbraw/zinc/24/65/26/173246526.db2.gz IXVAVRDFQLFUFI-GFCCVEGCSA-N 1 2 271.338 0.827 50 0 biogenic CCAALO Nc1nc(N)c(Cc2ccc3c(c2)OCO3)c(N)[nH+]1 ZINC000038678321 174151306 /nfs/dbraw/zinc/15/13/06/174151306.db2.gz UEJOPQMJPMXQGI-UHFFFAOYSA-N 1 2 259.269 0.543 50 0 CCAALO Cc1cc(C(=O)NCC[N@@H+]2C[C@@H](C)O[C@@H](C)C2)on1 ZINC000040489262 174290628 /nfs/dbraw/zinc/29/06/28/174290628.db2.gz PVKXMSMLWULQPR-PHIMTYICSA-N 1 2 267.329 0.822 50 0 CCAALO Cc1cc(C(=O)NCC[N@H+]2C[C@@H](C)O[C@@H](C)C2)on1 ZINC000040489262 174290629 /nfs/dbraw/zinc/29/06/29/174290629.db2.gz PVKXMSMLWULQPR-PHIMTYICSA-N 1 2 267.329 0.822 50 0 CCAALO COc1ccc(OC)c(C(=O)NCC[NH+]2CCOCC2)c1 ZINC000044999984 175287734 /nfs/dbraw/zinc/28/77/34/175287734.db2.gz UTPSNVVPWKROTO-UHFFFAOYSA-N 1 2 294.351 0.766 50 0 CCAALO C[C@H](CNC(=O)N(C)Cc1cnn(C)c1)[NH+]1CCOCC1 ZINC000046264779 175395167 /nfs/dbraw/zinc/39/51/67/175395167.db2.gz AGWDVLDDFMZBLH-GFCCVEGCSA-N 1 2 295.387 0.282 50 0 CCAALO CC(C)(Cc1ccc(F)cc1)NC(=O)[C@@H]1C[NH2+]CC(=O)N1 ZINC000071639561 176238537 /nfs/dbraw/zinc/23/85/37/176238537.db2.gz FSZCHQZGQLGHMF-LBPRGKRZSA-N 1 2 293.342 0.351 50 0 CCAALO C[N@H+](C[C@H]1CCCN1c1cccnn1)[C@@H]1CCOC1=O ZINC000071859990 176279812 /nfs/dbraw/zinc/27/98/12/176279812.db2.gz RVORIALHOBTNHJ-VXGBXAGGSA-N 1 2 276.340 0.693 50 0 CCAALO C[N@@H+](C[C@H]1CCCN1c1cccnn1)[C@@H]1CCOC1=O ZINC000071859990 176279813 /nfs/dbraw/zinc/27/98/13/176279813.db2.gz RVORIALHOBTNHJ-VXGBXAGGSA-N 1 2 276.340 0.693 50 0 CCAALO CSCc1noc(C[N@@H+]2CCC[C@](O)(CO)CC2)n1 ZINC000072169684 176332297 /nfs/dbraw/zinc/33/22/97/176332297.db2.gz KMZLUKYZSNMEHZ-GFCCVEGCSA-N 1 2 287.385 0.642 50 0 CCAALO CSCc1noc(C[N@H+]2CCC[C@](O)(CO)CC2)n1 ZINC000072169684 176332298 /nfs/dbraw/zinc/33/22/98/176332298.db2.gz KMZLUKYZSNMEHZ-GFCCVEGCSA-N 1 2 287.385 0.642 50 0 CCAALO C[NH+](C)C[C@]1(O)CC[N@H+](Cc2ccc(O)c(C(=O)[O-])c2)C1 ZINC000072431248 289223439 /nfs/dbraw/zinc/22/34/39/289223439.db2.gz JTMZMUXSRZJHKR-OAHLLOKOSA-N 1 2 294.351 0.589 50 0 CCAALO C[NH+](C)C[C@]1(O)CC[N@@H+](Cc2ccc(O)c(C(=O)[O-])c2)C1 ZINC000072431248 289223440 /nfs/dbraw/zinc/22/34/40/289223440.db2.gz JTMZMUXSRZJHKR-OAHLLOKOSA-N 1 2 294.351 0.589 50 0 CCAALO C[C@H](CCC(=O)NCCc1cc[nH]n1)N1CC[NH+](C)CC1 ZINC000534639500 328335507 /nfs/dbraw/zinc/33/55/07/328335507.db2.gz BJWVSNJTYHZNOB-CYBMUJFWSA-N 1 2 293.415 0.485 50 0 CCAALO Cc1nnc(C[NH+]2CCC3(CC2)CN(C)C(=O)CO3)s1 ZINC000670440846 545235334 /nfs/dbraw/zinc/23/53/34/545235334.db2.gz XDYWWYIQPBKIDY-UHFFFAOYSA-N 1 2 296.396 0.670 50 0 CCAALO CCCCN1CC[N@H+](CCn2cnnc2)CC1=O ZINC000670460103 545236687 /nfs/dbraw/zinc/23/66/87/545236687.db2.gz BAFQOVJVARHSKU-UHFFFAOYSA-N 1 2 251.334 0.222 50 0 CCAALO CCCCN1CC[N@@H+](CCn2cnnc2)CC1=O ZINC000670460103 545236688 /nfs/dbraw/zinc/23/66/88/545236688.db2.gz BAFQOVJVARHSKU-UHFFFAOYSA-N 1 2 251.334 0.222 50 0 CCAALO CC[C@H](NC(=O)c1ccc(=O)n(C)n1)c1[nH]cc(C)[nH+]1 ZINC000670468718 545237127 /nfs/dbraw/zinc/23/71/27/545237127.db2.gz FDCCJDLIOCCRPH-VIFPVBQESA-N 1 2 275.312 0.693 50 0 CCAALO C=CC(=O)NC[C@]1([NH+]2CCOCC2)CCSC1 ZINC000848979160 613426192 /nfs/dbraw/zinc/42/61/92/613426192.db2.gz NHQFDEHUILXRIW-GFCCVEGCSA-N 1 2 256.371 0.497 50 0 CCAALO CC1=C(C(=O)N2CCC[C@@H]([NH+]3CCOCC3)C2)OCCO1 ZINC000019739732 651012710 /nfs/dbraw/zinc/01/27/10/651012710.db2.gz GVSCPAXZULJMRC-CYBMUJFWSA-N 1 2 296.367 0.588 50 0 CCAALO CC[C@]1(CO)CCCN(c2cc3nncn3c(N)[nH+]2)C1 ZINC000091626086 649708369 /nfs/dbraw/zinc/70/83/69/649708369.db2.gz QDQHVNKKWNMXGX-ZDUSSCGKSA-N 1 2 276.344 0.695 50 0 CCAALO O=C1CCCCN1CCNc1cc(NCCO)nc[nH+]1 ZINC000828767797 821825195 /nfs/dbraw/zinc/82/51/95/821825195.db2.gz RYXBIAOCZHTAJC-UHFFFAOYSA-N 1 2 279.344 0.305 50 0 CCAALO O=C1CCCCN1CCNc1cc(NCCO)[nH+]cn1 ZINC000828767797 821825207 /nfs/dbraw/zinc/82/52/07/821825207.db2.gz RYXBIAOCZHTAJC-UHFFFAOYSA-N 1 2 279.344 0.305 50 0 CCAALO C[N@@H+](Cc1c[nH]nc1C(=O)[O-])C[C@@H]1CCC[NH+](CCO)C1 ZINC000828760512 821832237 /nfs/dbraw/zinc/83/22/37/821832237.db2.gz ZWZNKWWQURCMAA-NSHDSACASA-N 1 2 296.371 0.244 50 0 CCAALO C[N@H+](Cc1c[nH]nc1C(=O)[O-])C[C@@H]1CCC[NH+](CCO)C1 ZINC000828760512 821832246 /nfs/dbraw/zinc/83/22/46/821832246.db2.gz ZWZNKWWQURCMAA-NSHDSACASA-N 1 2 296.371 0.244 50 0 CCAALO C[NH+](Cc1c[nH]nc1C(=O)[O-])C[C@@H]1CCC[N@H+](CCO)C1 ZINC000828760512 821832265 /nfs/dbraw/zinc/83/22/65/821832265.db2.gz ZWZNKWWQURCMAA-NSHDSACASA-N 1 2 296.371 0.244 50 0 CCAALO C[NH+](Cc1c[nH]nc1C(=O)[O-])C[C@@H]1CCC[N@@H+](CCO)C1 ZINC000828760512 821832274 /nfs/dbraw/zinc/83/22/74/821832274.db2.gz ZWZNKWWQURCMAA-NSHDSACASA-N 1 2 296.371 0.244 50 0 CCAALO CCCCCOCC(=O)N[C@@H](C)[C@@H]1CN(C)CC[N@@H+]1C ZINC000585126290 839613812 /nfs/dbraw/zinc/61/38/12/839613812.db2.gz VNQUWHXWACOMKN-KBPBESRZSA-N 1 2 285.432 0.944 50 0 CCAALO CCCCCOCC(=O)N[C@@H](C)[C@@H]1CN(C)CC[N@H+]1C ZINC000585126290 839613820 /nfs/dbraw/zinc/61/38/20/839613820.db2.gz VNQUWHXWACOMKN-KBPBESRZSA-N 1 2 285.432 0.944 50 0 CCAALO Cc1nc(C)c(CC(=O)N2CCn3c[nH+]cc3C2)c(=O)[nH]1 ZINC000072168088 854028287 /nfs/dbraw/zinc/02/82/87/854028287.db2.gz UTNQACYHSOUGAO-UHFFFAOYSA-N 1 2 287.323 0.168 50 0 CCAALO [NH3+][C@@H](CO)C(=O)NCCCc1nc2ccc(F)cc2[nH]1 ZINC000220602465 230397632 /nfs/dbraw/zinc/39/76/32/230397632.db2.gz JHKVTJAKUJBOBK-VIFPVBQESA-N 1 2 280.303 0.070 50 0 CCAALO CCCCCS(=O)(=O)NC[C@H]1C[NH+]2CCN1CC2 ZINC000095940000 185034975 /nfs/dbraw/zinc/03/49/75/185034975.db2.gz MWYIKLRAWOLKKP-LBPRGKRZSA-N 1 2 275.418 0.096 50 0 CCAALO COC(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1ccccc1 ZINC000095966219 185045550 /nfs/dbraw/zinc/04/55/50/185045550.db2.gz OLMLJSUORMIGSN-LBPRGKRZSA-N 1 2 262.309 0.550 50 0 CCAALO COC(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1ccccc1 ZINC000095966219 185045551 /nfs/dbraw/zinc/04/55/51/185045551.db2.gz OLMLJSUORMIGSN-LBPRGKRZSA-N 1 2 262.309 0.550 50 0 CCAALO C[C@@H](C[S@](C)=O)[N@H+](C)CC(=O)NCc1ccco1 ZINC000096012878 185065736 /nfs/dbraw/zinc/06/57/36/185065736.db2.gz UBVCYWYSZGVLMV-XTZNXHDOSA-N 1 2 272.370 0.595 50 0 CCAALO C[C@@H](C[S@](C)=O)[N@@H+](C)CC(=O)NCc1ccco1 ZINC000096012878 185065737 /nfs/dbraw/zinc/06/57/37/185065737.db2.gz UBVCYWYSZGVLMV-XTZNXHDOSA-N 1 2 272.370 0.595 50 0 CCAALO CC(=O)N[C@@H]1C[N@H+](Cc2ccncc2F)C[C@H]1CO ZINC000253414676 352533997 /nfs/dbraw/zinc/53/39/97/352533997.db2.gz YEQWKSUHQPGYJE-WCQYABFASA-N 1 2 267.304 0.150 50 0 CCAALO CC(=O)N[C@@H]1C[N@@H+](Cc2ccncc2F)C[C@H]1CO ZINC000253414676 352534001 /nfs/dbraw/zinc/53/40/01/352534001.db2.gz YEQWKSUHQPGYJE-WCQYABFASA-N 1 2 267.304 0.150 50 0 CCAALO CC(C)c1nc(N2CCOC[C@H]2C(N)=O)cc[nH+]1 ZINC000097086072 349626694 /nfs/dbraw/zinc/62/66/94/349626694.db2.gz WODIGTKKVFUTBK-VIFPVBQESA-N 1 2 250.302 0.291 50 0 CCAALO Cc1nnc(CN2CCN(c3cc[nH+]c(C)n3)CC2)o1 ZINC000097135276 349630329 /nfs/dbraw/zinc/63/03/29/349630329.db2.gz VKTVUJJKQIVKDE-UHFFFAOYSA-N 1 2 274.328 0.799 50 0 CCAALO Cc1nc(N2CCN(Cc3csnn3)CC2)cc[nH+]1 ZINC000097376980 349640148 /nfs/dbraw/zinc/64/01/48/349640148.db2.gz DCOLPAWTUDFGNH-UHFFFAOYSA-N 1 2 276.369 0.959 50 0 CCAALO Cc1cccc(C[NH+]2CCN(c3ncc[nH]c3=O)CC2)n1 ZINC000097505647 349642792 /nfs/dbraw/zinc/64/27/92/349642792.db2.gz CTURXABNKAWMHS-UHFFFAOYSA-N 1 2 285.351 0.796 50 0 CCAALO CN1CC[C@@H]([NH+]2CCN(C(=O)C3CCCCC3)CC2)C1=O ZINC000116274132 349866056 /nfs/dbraw/zinc/86/60/56/349866056.db2.gz BQYCCQXROOGNMI-CQSZACIVSA-N 1 2 293.411 0.942 50 0 CCAALO Cn1ncc2c1nc[nH+]c2NCCNC(=O)c1ccco1 ZINC000012764227 348021825 /nfs/dbraw/zinc/02/18/25/348021825.db2.gz GEDVHEYHSKWJCD-UHFFFAOYSA-N 1 2 286.295 0.798 50 0 CCAALO CNC(=O)NC(=O)CSc1nnc(C[NH+]2CCCC2)o1 ZINC000019897547 348072817 /nfs/dbraw/zinc/07/28/17/348072817.db2.gz ODLMGYSMBDDHIK-UHFFFAOYSA-N 1 2 299.356 0.213 50 0 CCAALO O=C(C[NH+]1CCCCCC1)N[C@H]1CCS(=O)(=O)C1 ZINC000016382103 348047600 /nfs/dbraw/zinc/04/76/00/348047600.db2.gz AAFUBLCBIZYFHO-NSHDSACASA-N 1 2 274.386 0.166 50 0 CCAALO C[C@@H](C(=O)NCc1cccnc1-n1cc[nH+]c1)n1cncn1 ZINC000029909237 348116014 /nfs/dbraw/zinc/11/60/14/348116014.db2.gz PEBFMDWWSQXNGV-NSHDSACASA-N 1 2 297.322 0.736 50 0 CCAALO CC[C@](C)(CNC(=O)c1cnccn1)[NH+]1CCOCC1 ZINC000031929672 348128820 /nfs/dbraw/zinc/12/88/20/348128820.db2.gz XRLIURDRDAORTI-CQSZACIVSA-N 1 2 278.356 0.707 50 0 CCAALO COc1cc(N2CCC[C@H](CNC(C)=O)C2)nc(N)[nH+]1 ZINC000032590332 348135258 /nfs/dbraw/zinc/13/52/58/348135258.db2.gz KLFQNEXBCIWIEM-SNVBAGLBSA-N 1 2 279.344 0.420 50 0 CCAALO COc1cc(N2CCC[C@H](CNC(C)=O)C2)[nH+]c(N)n1 ZINC000032590332 348135261 /nfs/dbraw/zinc/13/52/61/348135261.db2.gz KLFQNEXBCIWIEM-SNVBAGLBSA-N 1 2 279.344 0.420 50 0 CCAALO C[N@H+](CCOc1ccccc1)Cc1nc(N)nc(N)n1 ZINC000032751344 348138402 /nfs/dbraw/zinc/13/84/02/348138402.db2.gz BIISEDZPXXECAG-UHFFFAOYSA-N 1 2 274.328 0.547 50 0 CCAALO C[N@@H+](CCOc1ccccc1)Cc1nc(N)nc(N)n1 ZINC000032751344 348138404 /nfs/dbraw/zinc/13/84/04/348138404.db2.gz BIISEDZPXXECAG-UHFFFAOYSA-N 1 2 274.328 0.547 50 0 CCAALO C[C@H](CNC(=O)c1cnccn1)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000032828418 348139852 /nfs/dbraw/zinc/13/98/52/348139852.db2.gz QTAROHJKXNRUMR-IJLUTSLNSA-N 1 2 278.356 0.704 50 0 CCAALO C[N@H+](CC(N)=O)CC(=O)N(Cc1ccccc1F)C1CC1 ZINC000051826720 348496186 /nfs/dbraw/zinc/49/61/86/348496186.db2.gz KCXMRGSPRJCADX-UHFFFAOYSA-N 1 2 293.342 0.734 50 0 CCAALO C[N@@H+](CC(N)=O)CC(=O)N(Cc1ccccc1F)C1CC1 ZINC000051826720 348496187 /nfs/dbraw/zinc/49/61/87/348496187.db2.gz KCXMRGSPRJCADX-UHFFFAOYSA-N 1 2 293.342 0.734 50 0 CCAALO COc1ccccc1N1CC[NH+]([C@@H](C)C(N)=O)CC1 ZINC000057312245 348607178 /nfs/dbraw/zinc/60/71/78/348607178.db2.gz YKALJDULMRXLHV-NSHDSACASA-N 1 2 263.341 0.691 50 0 CCAALO O=C(NCC[NH+]1CCOCC1)c1cc(-c2ccco2)n[nH]1 ZINC000065404990 348713721 /nfs/dbraw/zinc/71/37/21/348713721.db2.gz CPNJAQUXWGMGAI-UHFFFAOYSA-N 1 2 290.323 0.732 50 0 CCAALO Cn1nccc1C(=O)NC(C)(C)c1noc(C[NH+](C)C)n1 ZINC000065422359 348715455 /nfs/dbraw/zinc/71/54/55/348715455.db2.gz PTIGYQKPVJZGQI-UHFFFAOYSA-N 1 2 292.343 0.530 50 0 CCAALO NS(=O)(=O)NCc1ccccc1Cn1cc[nH+]c1 ZINC000065453990 348717052 /nfs/dbraw/zinc/71/70/52/348717052.db2.gz CDUVTGYYNWAYHV-UHFFFAOYSA-N 1 2 266.326 0.225 50 0 CCAALO CCN(CC)c1[nH+]cccc1CNC(=O)Cn1ncnn1 ZINC000067674094 348781812 /nfs/dbraw/zinc/78/18/12/348781812.db2.gz LHTIOLSUAHAQEG-UHFFFAOYSA-N 1 2 289.343 0.231 50 0 CCAALO COCCn1cc[nH+]c1CN1CCN(C)C(=O)[C@@H]1C ZINC000067787437 348785220 /nfs/dbraw/zinc/78/52/20/348785220.db2.gz QUUFQRVNQIPCDG-NSHDSACASA-N 1 2 266.345 0.192 50 0 CCAALO CC(C)NC(=O)C[NH+]1CCN(c2cncc(Cl)n2)CC1 ZINC000068660320 348818642 /nfs/dbraw/zinc/81/86/42/348818642.db2.gz MSCNFRRIYPGEEL-UHFFFAOYSA-N 1 2 297.790 0.777 50 0 CCAALO O=S(=O)(CC[N@H+]1CCC[C@@H]1CO)c1ccccc1 ZINC000069665935 348857735 /nfs/dbraw/zinc/85/77/35/348857735.db2.gz MEPKYPRIHPXIFJ-GFCCVEGCSA-N 1 2 269.366 0.917 50 0 CCAALO O=S(=O)(CC[N@@H+]1CCC[C@@H]1CO)c1ccccc1 ZINC000069665935 348857739 /nfs/dbraw/zinc/85/77/39/348857739.db2.gz MEPKYPRIHPXIFJ-GFCCVEGCSA-N 1 2 269.366 0.917 50 0 CCAALO COCC[N@@H+]1CCN(CCCS(C)(=O)=O)C[C@@H]1C ZINC000069818817 348862293 /nfs/dbraw/zinc/86/22/93/348862293.db2.gz NSRMEQINVCYESO-LBPRGKRZSA-N 1 2 278.418 0.074 50 0 CCAALO COCC[N@H+]1CCN(CCCS(C)(=O)=O)C[C@@H]1C ZINC000069818817 348862297 /nfs/dbraw/zinc/86/22/97/348862297.db2.gz NSRMEQINVCYESO-LBPRGKRZSA-N 1 2 278.418 0.074 50 0 CCAALO Fc1ccc([C@@H]2C[N@H+](CCc3nn[nH]n3)CCO2)cc1 ZINC000071748321 348910410 /nfs/dbraw/zinc/91/04/10/348910410.db2.gz YAIUDJSABIVKCQ-LBPRGKRZSA-N 1 2 277.303 0.955 50 0 CCAALO Fc1ccc([C@@H]2C[N@@H+](CCc3nn[nH]n3)CCO2)cc1 ZINC000071748321 348910411 /nfs/dbraw/zinc/91/04/11/348910411.db2.gz YAIUDJSABIVKCQ-LBPRGKRZSA-N 1 2 277.303 0.955 50 0 CCAALO OC[C@@H]1CCCN1c1cc(N2CCSCC2)[nH+]cn1 ZINC000072276140 348918889 /nfs/dbraw/zinc/91/88/89/348918889.db2.gz RAKAHRMWJCWJLF-NSHDSACASA-N 1 2 280.397 0.991 50 0 CCAALO OC[C@@H]1CCCN1c1cc(N2CCSCC2)nc[nH+]1 ZINC000072276140 348918891 /nfs/dbraw/zinc/91/88/91/348918891.db2.gz RAKAHRMWJCWJLF-NSHDSACASA-N 1 2 280.397 0.991 50 0 CCAALO Cc1cc(C)n(CC[N@@H+]2CCO[C@H](c3nnc(C)[nH]3)C2)n1 ZINC000076048791 349064948 /nfs/dbraw/zinc/06/49/48/349064948.db2.gz QXBLOFLKNIZNHX-ZDUSSCGKSA-N 1 2 290.371 1.000 50 0 CCAALO Cc1cc(C)n(CC[N@H+]2CCO[C@H](c3nnc(C)[nH]3)C2)n1 ZINC000076048791 349064952 /nfs/dbraw/zinc/06/49/52/349064952.db2.gz QXBLOFLKNIZNHX-ZDUSSCGKSA-N 1 2 290.371 1.000 50 0 CCAALO Cc1cccc(OC[C@@H](O)CNC(=O)Cn2cc[nH+]c2)c1 ZINC000089677597 349399535 /nfs/dbraw/zinc/39/95/35/349399535.db2.gz KVOADQJPBRCENK-ZDUSSCGKSA-N 1 2 289.335 0.748 50 0 CCAALO O=C(NCCNc1cccc[nH+]1)N1CCOCC1 ZINC000089883906 349409995 /nfs/dbraw/zinc/40/99/95/349409995.db2.gz NMLDTXUJKJNHCE-UHFFFAOYSA-N 1 2 250.302 0.535 50 0 CCAALO CC(=O)N[C@H]1CCCN(C(=O)NCCCn2cc[nH+]c2)C1 ZINC000089954647 349415851 /nfs/dbraw/zinc/41/58/51/349415851.db2.gz YFEURBMBCQARJW-ZDUSSCGKSA-N 1 2 293.371 0.583 50 0 CCAALO CC(C)c1nc(N(C)C)nc(NCc2cnn(C)c2N)[nH+]1 ZINC000091623348 180209451 /nfs/dbraw/zinc/20/94/51/180209451.db2.gz QDTVTXBUIRKORZ-UHFFFAOYSA-N 1 2 290.375 0.989 50 0 CCAALO CC(C)c1nc(NCc2cnn(C)c2N)nc(N(C)C)[nH+]1 ZINC000091623348 180209454 /nfs/dbraw/zinc/20/94/54/180209454.db2.gz QDTVTXBUIRKORZ-UHFFFAOYSA-N 1 2 290.375 0.989 50 0 CCAALO CCOCC[NH+]1CCN(C(=O)c2ccon2)CC1 ZINC000110918828 186332488 /nfs/dbraw/zinc/33/24/88/186332488.db2.gz NTGMNOHYZQWTCG-UHFFFAOYSA-N 1 2 253.302 0.469 50 0 CCAALO CC(C)CCn1ccc(NC(=O)[C@@H]2COCC[NH2+]2)n1 ZINC000161628407 350725684 /nfs/dbraw/zinc/72/56/84/350725684.db2.gz KNHAVHHMHNIWAZ-NSHDSACASA-N 1 2 266.345 0.856 50 0 CCAALO C[C@@H](C(=O)NC(N)=O)[N@@H+]1CCOc2ccccc2C1 ZINC000170637320 350850000 /nfs/dbraw/zinc/85/00/00/350850000.db2.gz DOUQWBLJTLNSOS-VIFPVBQESA-N 1 2 263.297 0.464 50 0 CCAALO C[C@@H](C(=O)NC(N)=O)[N@H+]1CCOc2ccccc2C1 ZINC000170637320 350850002 /nfs/dbraw/zinc/85/00/02/350850002.db2.gz DOUQWBLJTLNSOS-VIFPVBQESA-N 1 2 263.297 0.464 50 0 CCAALO C[C@H]1CN(c2nc[nH+]c(N)c2Cl)C[C@H](CO)O1 ZINC000225490285 352006981 /nfs/dbraw/zinc/00/69/81/352006981.db2.gz UHMFEGWHLFCHSQ-NKWVEPMBSA-N 1 2 258.709 0.298 50 0 CCAALO O=C(N[C@@H]1CC(=O)N(C2CC2)C1)[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000225514170 352008415 /nfs/dbraw/zinc/00/84/15/352008415.db2.gz LAHXWOQNVVPEJP-NXEZZACHSA-N 1 2 288.351 0.394 50 0 CCAALO O=C(N[C@@H]1CC(=O)N(C2CC2)C1)[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000225514170 352008416 /nfs/dbraw/zinc/00/84/16/352008416.db2.gz LAHXWOQNVVPEJP-NXEZZACHSA-N 1 2 288.351 0.394 50 0 CCAALO COC(=O)c1cc(C[N@@H+]2CCC[C@@H]2C(N)=O)cn1C ZINC000225637850 352009986 /nfs/dbraw/zinc/00/99/86/352009986.db2.gz DTOFLGLZHMHRGP-SNVBAGLBSA-N 1 2 265.313 0.261 50 0 CCAALO COC(=O)c1cc(C[N@H+]2CCC[C@@H]2C(N)=O)cn1C ZINC000225637850 352009987 /nfs/dbraw/zinc/00/99/87/352009987.db2.gz DTOFLGLZHMHRGP-SNVBAGLBSA-N 1 2 265.313 0.261 50 0 CCAALO Cc1nc(NCCn2ccnn2)cc(C2CC(O)C2)[nH+]1 ZINC000219289068 351966235 /nfs/dbraw/zinc/96/62/35/351966235.db2.gz IEJSZBBHRDXLSI-UHFFFAOYSA-N 1 2 274.328 0.727 50 0 CCAALO C[C@@H](C(=O)N1CCOCC1)[N@@H+]1CCC[C@@H](c2ccn[nH]2)C1 ZINC000229219763 352088973 /nfs/dbraw/zinc/08/89/73/352088973.db2.gz XCFDXHXMGGWXBL-QWHCGFSZSA-N 1 2 292.383 0.836 50 0 CCAALO C[C@@H](C(=O)N1CCOCC1)[N@H+]1CCC[C@@H](c2ccn[nH]2)C1 ZINC000229219763 352088975 /nfs/dbraw/zinc/08/89/75/352088975.db2.gz XCFDXHXMGGWXBL-QWHCGFSZSA-N 1 2 292.383 0.836 50 0 CCAALO CS(=O)(=O)NC[C@@H](c1ccoc1)[NH+]1CCSCC1 ZINC000245020788 352316096 /nfs/dbraw/zinc/31/60/96/352316096.db2.gz MGYGSHSTHHZLCK-NSHDSACASA-N 1 2 290.410 0.919 50 0 CCAALO CN(CC(=O)NCCCc1[nH]cc[nH+]1)Cc1ccccn1 ZINC000244678422 352310810 /nfs/dbraw/zinc/31/08/10/352310810.db2.gz ICHBIYWDXRBCBA-UHFFFAOYSA-N 1 2 287.367 0.986 50 0 CCAALO C[C@@H](c1ccncn1)[N@H+](C)CC(=O)N1CCOCC1 ZINC000244691692 352310974 /nfs/dbraw/zinc/31/09/74/352310974.db2.gz JHKYZEBZEQSOJQ-NSHDSACASA-N 1 2 264.329 0.328 50 0 CCAALO C[C@@H](c1ccncn1)[N@@H+](C)CC(=O)N1CCOCC1 ZINC000244691692 352310981 /nfs/dbraw/zinc/31/09/81/352310981.db2.gz JHKYZEBZEQSOJQ-NSHDSACASA-N 1 2 264.329 0.328 50 0 CCAALO CCC1=NO[C@H](C[N@@H+]2CCc3n[nH]c(C(=O)NC)c3C2)C1 ZINC000244773949 352312907 /nfs/dbraw/zinc/31/29/07/352312907.db2.gz PJGQFWIQWFDMAH-JTQLQIEISA-N 1 2 291.355 0.682 50 0 CCAALO CCC1=NO[C@H](C[N@H+]2CCc3n[nH]c(C(=O)NC)c3C2)C1 ZINC000244773949 352312911 /nfs/dbraw/zinc/31/29/11/352312911.db2.gz PJGQFWIQWFDMAH-JTQLQIEISA-N 1 2 291.355 0.682 50 0 CCAALO CCC1=NO[C@@H](C[N@@H+]2CCc3n[nH]c(C(=O)NC)c3C2)C1 ZINC000244773950 352313476 /nfs/dbraw/zinc/31/34/76/352313476.db2.gz PJGQFWIQWFDMAH-SNVBAGLBSA-N 1 2 291.355 0.682 50 0 CCAALO CCC1=NO[C@@H](C[N@H+]2CCc3n[nH]c(C(=O)NC)c3C2)C1 ZINC000244773950 352313479 /nfs/dbraw/zinc/31/34/79/352313479.db2.gz PJGQFWIQWFDMAH-SNVBAGLBSA-N 1 2 291.355 0.682 50 0 CCAALO Cc1nc2n(n1)CCC[C@H]2NC(=O)[C@@H]1CC(F)(F)C[NH2+]1 ZINC000263262213 352592255 /nfs/dbraw/zinc/59/22/55/352592255.db2.gz RCWFNMSLHDNKCO-BDAKNGLRSA-N 1 2 285.298 0.535 50 0 CCAALO COc1cc(N2CC[NH+]([C@H](C)C(N)=O)CC2)ccc1F ZINC000282662174 353443153 /nfs/dbraw/zinc/44/31/53/353443153.db2.gz BQZSMFQSECSXEC-SNVBAGLBSA-N 1 2 281.331 0.830 50 0 CCAALO Cc1nnsc1C[N@H+](C)CCn1c(=O)cc(C)[nH]c1=O ZINC000299784672 354051620 /nfs/dbraw/zinc/05/16/20/354051620.db2.gz JBZXOLMDFZPBID-UHFFFAOYSA-N 1 2 295.368 0.549 50 0 CCAALO Cc1nnsc1C[N@@H+](C)CCn1c(=O)cc(C)[nH]c1=O ZINC000299784672 354051624 /nfs/dbraw/zinc/05/16/24/354051624.db2.gz JBZXOLMDFZPBID-UHFFFAOYSA-N 1 2 295.368 0.549 50 0 CCAALO Cc1nonc1CC(=O)N(C)C[C@H](C)[NH+]1CCOCC1 ZINC000584890359 359230375 /nfs/dbraw/zinc/23/03/75/359230375.db2.gz RENRRRBIAJXNIB-JTQLQIEISA-N 1 2 282.344 0.100 50 0 CCAALO COC(=O)[C@H](c1ccc(F)cc1)[N@@H+]1CC[C@@H](C(N)=O)C1 ZINC000229366039 284292148 /nfs/dbraw/zinc/29/21/48/284292148.db2.gz JHUHJKCRZOJENP-PWSUYJOCSA-N 1 2 280.299 0.847 50 0 CCAALO COC(=O)[C@H](c1ccc(F)cc1)[N@H+]1CC[C@@H](C(N)=O)C1 ZINC000229366039 284292150 /nfs/dbraw/zinc/29/21/50/284292150.db2.gz JHUHJKCRZOJENP-PWSUYJOCSA-N 1 2 280.299 0.847 50 0 CCAALO Nc1nccnc1C(=O)NCc1ccc(N2CCCC2)[nH+]c1 ZINC000023101563 388799721 /nfs/dbraw/zinc/79/97/21/388799721.db2.gz DEEZDDLDRWHTTR-UHFFFAOYSA-N 1 2 298.350 0.984 50 0 CCAALO Nn1c(SCC[NH+]2CCOCC2)nnc1-c1ccco1 ZINC000023138207 388800982 /nfs/dbraw/zinc/80/09/82/388800982.db2.gz WIPUZRJGTUNUKM-UHFFFAOYSA-N 1 2 295.368 0.676 50 0 CCAALO Cc1cn2nc(NCC[NH+]3CCOCC3)sc2n1 ZINC000026691127 388823437 /nfs/dbraw/zinc/82/34/37/388823437.db2.gz QZSHUQLKMOMOLM-UHFFFAOYSA-N 1 2 267.358 0.843 50 0 CCAALO COc1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1F ZINC000035993541 388837693 /nfs/dbraw/zinc/83/76/93/388837693.db2.gz WBMLWKWNKSRBHY-UHFFFAOYSA-N 1 2 288.344 0.770 50 0 CCAALO CN(Cc1ccnn1C)c1nc[nH+]c2c1NC(=O)CN2 ZINC000041121458 388861513 /nfs/dbraw/zinc/86/15/13/388861513.db2.gz WRZIAJACBZLWHW-UHFFFAOYSA-N 1 2 273.300 0.211 50 0 CCAALO CN(Cc1ccnn1C)c1[nH+]cnc2c1NC(=O)CN2 ZINC000041121458 388861519 /nfs/dbraw/zinc/86/15/19/388861519.db2.gz WRZIAJACBZLWHW-UHFFFAOYSA-N 1 2 273.300 0.211 50 0 CCAALO CCn1nccc1CN(C)c1nc[nH+]c2c1NC(=O)CN2 ZINC000041121455 388861693 /nfs/dbraw/zinc/86/16/93/388861693.db2.gz DNWBMNYYCLTDOF-UHFFFAOYSA-N 1 2 287.327 0.693 50 0 CCAALO CCn1nccc1CN(C)c1[nH+]cnc2c1NC(=O)CN2 ZINC000041121455 388861696 /nfs/dbraw/zinc/86/16/96/388861696.db2.gz DNWBMNYYCLTDOF-UHFFFAOYSA-N 1 2 287.327 0.693 50 0 CCAALO CS(=O)(=O)NCC[N@@H+]1CCc2sccc2C1 ZINC000048907555 388908970 /nfs/dbraw/zinc/90/89/70/388908970.db2.gz CQDRPPMOSMKYRU-UHFFFAOYSA-N 1 2 260.384 0.655 50 0 CCAALO CS(=O)(=O)NCC[N@H+]1CCc2sccc2C1 ZINC000048907555 388908974 /nfs/dbraw/zinc/90/89/74/388908974.db2.gz CQDRPPMOSMKYRU-UHFFFAOYSA-N 1 2 260.384 0.655 50 0 CCAALO Cc1noc(CN(C)C(=O)c2nnc(C[NH+](C)C)o2)n1 ZINC000071754385 388957621 /nfs/dbraw/zinc/95/76/21/388957621.db2.gz FNZKUJYFHHPQLP-UHFFFAOYSA-N 1 2 280.288 0.095 50 0 CCAALO Cc1nc(C[N@@H+]2CCC[C@@H](c3cc(C(N)=O)[nH]n3)C2)no1 ZINC000078900255 388990977 /nfs/dbraw/zinc/99/09/77/388990977.db2.gz UISOVYXHOVLGBE-SECBINFHSA-N 1 2 290.327 0.580 50 0 CCAALO Cc1nc(C[N@H+]2CCC[C@@H](c3cc(C(N)=O)[nH]n3)C2)no1 ZINC000078900255 388990979 /nfs/dbraw/zinc/99/09/79/388990979.db2.gz UISOVYXHOVLGBE-SECBINFHSA-N 1 2 290.327 0.580 50 0 CCAALO CC(C)n1cnnc1C[N@@H+]1CC[C@](C)(O)[C@@H](O)C1 ZINC000096164466 389047380 /nfs/dbraw/zinc/04/73/80/389047380.db2.gz SQMRIPDBZZDLOO-JQWIXIFHSA-N 1 2 254.334 0.177 50 0 CCAALO CC(C)n1cnnc1C[N@H+]1CC[C@](C)(O)[C@@H](O)C1 ZINC000096164466 389047386 /nfs/dbraw/zinc/04/73/86/389047386.db2.gz SQMRIPDBZZDLOO-JQWIXIFHSA-N 1 2 254.334 0.177 50 0 CCAALO Cc1cc2nc(CN3CC[C@H]4C[NH2+]C[C@H]43)cc(=O)n2[nH]1 ZINC000102045430 389073366 /nfs/dbraw/zinc/07/33/66/389073366.db2.gz HVJWHZAMUIINPF-CMPLNLGQSA-N 1 2 273.340 0.125 50 0 CCAALO CC(=O)NC(C)(C)C(=O)N[C@H](c1[nH+]ccn1C)C1CC1 ZINC000426361245 389664038 /nfs/dbraw/zinc/66/40/38/389664038.db2.gz UMTSOGQXDJWFRX-NSHDSACASA-N 1 2 278.356 0.902 50 0 CCAALO CCn1c[nH+]cc1CNC(=O)[C@H]1Cc2ccccc2C(=O)N1 ZINC000426491050 389669356 /nfs/dbraw/zinc/66/93/56/389669356.db2.gz NLVQKOVIUGOGLV-CQSZACIVSA-N 1 2 298.346 0.874 50 0 CCAALO COCCn1cnnc1CN(C)C(=O)[C@H](C)n1cc[nH+]c1 ZINC000426505767 389669713 /nfs/dbraw/zinc/66/97/13/389669713.db2.gz LPRLOWULLXHUBN-NSHDSACASA-N 1 2 292.343 0.341 50 0 CCAALO CCNC(=O)N(CC[NH+]1CCOCC1)[C@H]1CCSC1 ZINC000585115327 390357022 /nfs/dbraw/zinc/35/70/22/390357022.db2.gz WREUKWQYACBOEA-LBPRGKRZSA-N 1 2 287.429 0.856 50 0 CCAALO COCc1[nH+]cc(C)n1CCNC(=O)c1nccn1C ZINC000575555447 390842181 /nfs/dbraw/zinc/84/21/81/390842181.db2.gz MPOCITRVVPWJQT-UHFFFAOYSA-N 1 2 277.328 0.501 50 0 CCAALO COc1ccc(NC(=O)C[C@H]2[NH2+]CCNC2=O)c(OC)c1 ZINC000009483964 170378557 /nfs/dbraw/zinc/37/85/57/170378557.db2.gz QVTJXYPNMNRGMG-LLVKDONJSA-N 1 2 293.323 0.120 50 0 CCAALO COc1nccnc1N[C@@H](C)C[NH+]1CCOCC1 ZINC000534673833 411829175 /nfs/dbraw/zinc/82/91/75/411829175.db2.gz KAKZMLZDZIFSIP-JTQLQIEISA-N 1 2 252.318 0.618 50 0 CCAALO CC[C@@H](Cn1cc[nH+]c1)NC(=O)c1csc(N)n1 ZINC000584897055 411833932 /nfs/dbraw/zinc/83/39/32/411833932.db2.gz ZSYMQGUVPBJTNC-QMMMGPOBSA-N 1 2 265.342 1.130 50 0 CCAALO O=C(NC[C@@H]([C@@H]1CCOC1)[NH+]1CCOCC1)c1ccoc1 ZINC000044911347 175275846 /nfs/dbraw/zinc/27/58/46/175275846.db2.gz REKIFYFXEVMITM-OCCSQVGLSA-N 1 2 294.351 0.747 50 0 CCAALO Cc1cnc(C(=O)N[C@H](C)C[NH+]2CCOCC2)cn1 ZINC000044940360 175282378 /nfs/dbraw/zinc/28/23/78/175282378.db2.gz DPZQSVVXBVVIJP-LLVKDONJSA-N 1 2 264.329 0.236 50 0 CCAALO CCc1nnsc1C(=O)N1CC[NH+](C[C@H](O)CC)CC1 ZINC000070039688 175868592 /nfs/dbraw/zinc/86/85/92/175868592.db2.gz RIYYVMQPQGCRPC-SNVBAGLBSA-N 1 2 298.412 0.629 50 0 CCAALO Cc1ncc(C(=O)N2CC[NH+](C[C@H](C)O)CC2)s1 ZINC000071871414 176284043 /nfs/dbraw/zinc/28/40/43/176284043.db2.gz CJNHXXAMOMFRAX-VIFPVBQESA-N 1 2 269.370 0.590 50 0 CCAALO CCOC[C@@H](O)C[NH+]1CCN(C(=O)[C@H](C)SC)CC1 ZINC000071881936 176288811 /nfs/dbraw/zinc/28/88/11/176288811.db2.gz CAPYIEPRCCSHBQ-RYUDHWBXSA-N 1 2 290.429 0.280 50 0 CCAALO CN(Cc1[nH+]ccn1C)C(=O)COC[C@@H]1CCCO1 ZINC000071904525 176295509 /nfs/dbraw/zinc/29/55/09/176295509.db2.gz FOKGVAIDOKDANR-NSHDSACASA-N 1 2 267.329 0.574 50 0 CCAALO CCOC(=O)CCNC(=O)N1CCCn2c[nH+]cc2C1 ZINC000072143771 176324450 /nfs/dbraw/zinc/32/44/50/176324450.db2.gz NLEYAKDNKKQFRH-UHFFFAOYSA-N 1 2 280.328 0.752 50 0 CCAALO COc1cc(C(=O)N2CCn3c[nH+]cc3C2)ccn1 ZINC000072158317 176329462 /nfs/dbraw/zinc/32/94/62/176329462.db2.gz LFTJGAMKOGCGIX-UHFFFAOYSA-N 1 2 258.281 0.943 50 0 CCAALO CN(CCc1ccccn1)C(=O)c1cn2c(n1)C[NH2+]CC2 ZINC000072167024 176331868 /nfs/dbraw/zinc/33/18/68/176331868.db2.gz KTZTVNKTXIRWEF-UHFFFAOYSA-N 1 2 285.351 0.696 50 0 CCAALO CCOc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(N)=O)cc1 ZINC000072168439 176332097 /nfs/dbraw/zinc/33/20/97/176332097.db2.gz ZZGAHOBTWWDMRM-CYBMUJFWSA-N 1 2 291.351 0.261 50 0 CCAALO CCOc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(N)=O)cc1 ZINC000072168439 176332098 /nfs/dbraw/zinc/33/20/98/176332098.db2.gz ZZGAHOBTWWDMRM-CYBMUJFWSA-N 1 2 291.351 0.261 50 0 CCAALO O=C(NCCc1c[nH+]c[nH]1)c1cn(-c2ccccc2)nn1 ZINC000072171305 176332887 /nfs/dbraw/zinc/33/28/87/176332887.db2.gz OSRZQPJONRXYLV-UHFFFAOYSA-N 1 2 282.307 0.963 50 0 CCAALO O=C(NCCc1c[nH]c[nH+]1)c1cn(-c2ccccc2)nn1 ZINC000072171305 176332888 /nfs/dbraw/zinc/33/28/88/176332888.db2.gz OSRZQPJONRXYLV-UHFFFAOYSA-N 1 2 282.307 0.963 50 0 CCAALO CC[NH+]1CCN(C(=O)[C@H]2CSCCS2)CC1 ZINC000075572185 544462463 /nfs/dbraw/zinc/46/24/63/544462463.db2.gz KWBJVRWERNVSOW-SNVBAGLBSA-N 1 2 260.428 0.999 50 0 CCAALO CN1CCN(C(=O)[C@@H]2C[N@H+](C)CCO2)c2ccccc21 ZINC000081386945 544482691 /nfs/dbraw/zinc/48/26/91/544482691.db2.gz QMVXKIRUCJLWLD-AWEZNQCLSA-N 1 2 275.352 0.800 50 0 CCAALO CN1CCN(C(=O)[C@@H]2C[N@@H+](C)CCO2)c2ccccc21 ZINC000081386945 544482695 /nfs/dbraw/zinc/48/26/95/544482695.db2.gz QMVXKIRUCJLWLD-AWEZNQCLSA-N 1 2 275.352 0.800 50 0 CCAALO Cc1cc(C)c(C(=O)N2CCc3[nH]c[nH+]c3C2)c(=O)[nH]1 ZINC000095378318 301168009 /nfs/dbraw/zinc/16/80/09/301168009.db2.gz XELJXDYDAZNVGM-UHFFFAOYSA-N 1 2 272.308 0.913 50 0 CCAALO Cc1cc(C)c(C(=O)N2CCc3[nH+]c[nH]c3C2)c(=O)[nH]1 ZINC000095378318 301168012 /nfs/dbraw/zinc/16/80/12/301168012.db2.gz XELJXDYDAZNVGM-UHFFFAOYSA-N 1 2 272.308 0.913 50 0 CCAALO CC(C)[C@H](NS(=O)(=O)c1cn(C)cn1)c1[nH+]ccn1C ZINC000534584249 328312703 /nfs/dbraw/zinc/31/27/03/328312703.db2.gz PIXOUIXCKGYEBY-NSHDSACASA-N 1 2 297.384 0.829 50 0 CCAALO Cc1cc(C(=O)N[C@H](C)C[NH+]2CCOCC2)c(O)cn1 ZINC000534644875 328330578 /nfs/dbraw/zinc/33/05/78/328330578.db2.gz RRRXPZXLANNETR-LLVKDONJSA-N 1 2 279.340 0.546 50 0 CCAALO O[C@H](C[NH+]1CCN(c2ncccn2)CC1)C(F)(F)F ZINC000068875452 526272580 /nfs/dbraw/zinc/27/25/80/526272580.db2.gz ZYJOBEHLAYWDHM-SECBINFHSA-N 1 2 276.262 0.522 50 0 CCAALO CCNC(=O)CNc1nc(N(C)C)nc(C(C)C)[nH+]1 ZINC000096494520 528108883 /nfs/dbraw/zinc/10/88/83/528108883.db2.gz GHNDDTWKSGNGTM-UHFFFAOYSA-N 1 2 266.349 0.609 50 0 CCAALO CCNC(=O)CNc1nc(C(C)C)[nH+]c(N(C)C)n1 ZINC000096494520 528108885 /nfs/dbraw/zinc/10/88/85/528108885.db2.gz GHNDDTWKSGNGTM-UHFFFAOYSA-N 1 2 266.349 0.609 50 0 CCAALO CC(C)(CNCc1n[nH]c(=O)[nH]1)[NH+]1CCCCC1 ZINC000952984066 614111871 /nfs/dbraw/zinc/11/18/71/614111871.db2.gz NJADVKRKGZGJPG-UHFFFAOYSA-N 1 2 253.350 0.864 50 0 CCAALO CO[C@]12CC[N@H+](Cc3noc(C)n3)[C@H]1C[C@@H](O)CC2 ZINC000299789573 625664291 /nfs/dbraw/zinc/66/42/91/625664291.db2.gz 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CC1=C(C(N)=O)[C@H](c2ccccn2)N2N=CNC2=[NH+]1 ZINC000000071251 347937922 /nfs/dbraw/zinc/93/79/22/347937922.db2.gz IYWZJDMCQAIMDW-JTQLQIEISA-N 1 2 256.269 0.100 50 0 CCAALO OCC1(CO)CSC(NCc2ccc(F)cc2)=[NH+]1 ZINC000000069393 347938297 /nfs/dbraw/zinc/93/82/97/347938297.db2.gz BZDXJTWMTXDGQJ-UHFFFAOYSA-N 1 2 270.329 0.742 50 0 CCAALO CN1C(=O)C[C@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C1=O ZINC000000181381 347941546 /nfs/dbraw/zinc/94/15/46/347941546.db2.gz IJNXQOMREGZEBR-ZDUSSCGKSA-N 1 2 291.326 0.705 50 0 CCAALO O=C(C[C@@H]1[NH2+]CCNC1=O)Nc1ccccc1Cl ZINC000000538304 347950069 /nfs/dbraw/zinc/95/00/69/347950069.db2.gz UCHBSVSKHYJNSL-JTQLQIEISA-N 1 2 267.716 0.757 50 0 CCAALO Cc1cccc(NC=C2C(=O)N(C)C(=S)N(C)C2=O)[nH+]1 ZINC000006256774 348004600 /nfs/dbraw/zinc/00/46/00/348004600.db2.gz JSHAKGTVZLWTQQ-UHFFFAOYSA-N 1 2 290.348 0.901 50 0 CCAALO CC(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000012484831 348019615 /nfs/dbraw/zinc/01/96/15/348019615.db2.gz XQOBRLCJCNRLRD-UHFFFAOYSA-N 1 2 260.301 0.032 50 0 CCAALO O=C(NCC[NH+]1CCOCC1)c1cccc(F)c1 ZINC000019535674 348064589 /nfs/dbraw/zinc/06/45/89/348064589.db2.gz LZVHSFMQIFUNHP-UHFFFAOYSA-N 1 2 252.289 0.888 50 0 CCAALO COC(=O)[C@@H]1C[C@H](Oc2cccc(NC(C)=O)c2)C[NH2+]1 ZINC000014632548 348036894 /nfs/dbraw/zinc/03/68/94/348036894.db2.gz BPPKVVRSLPYDAB-STQMWFEESA-N 1 2 278.308 0.927 50 0 CCAALO O=C(NC1CC[NH+](Cc2nnnn2C2CC2)CC1)C1CC1 ZINC000030287200 348117674 /nfs/dbraw/zinc/11/76/74/348117674.db2.gz KHDVJLHYORITTL-UHFFFAOYSA-N 1 2 290.371 0.499 50 0 CCAALO CN(C)c1cc(CNC(=O)c2cnccn2)cc[nH+]1 ZINC000032830792 348139701 /nfs/dbraw/zinc/13/97/01/348139701.db2.gz XCJAOYVMJNYIJS-UHFFFAOYSA-N 1 2 257.297 0.868 50 0 CCAALO CCC[C@@H](C)NC(=O)C[N@@H+]1CCC[C@H]1C(=O)N(C)C ZINC000036420490 348167699 /nfs/dbraw/zinc/16/76/99/348167699.db2.gz PLLCIVRVHHOVMI-NEPJUHHUSA-N 1 2 269.389 0.844 50 0 CCAALO CCC[C@@H](C)NC(=O)C[N@H+]1CCC[C@H]1C(=O)N(C)C ZINC000036420490 348167701 /nfs/dbraw/zinc/16/77/01/348167701.db2.gz PLLCIVRVHHOVMI-NEPJUHHUSA-N 1 2 269.389 0.844 50 0 CCAALO O=C(CCn1cncn1)N1CC[NH+](Cc2ccco2)CC1 ZINC000041841263 348260233 /nfs/dbraw/zinc/26/02/33/348260233.db2.gz DIEHSDCVKSDKHA-UHFFFAOYSA-N 1 2 289.339 0.606 50 0 CCAALO C[C@H](CNC(=O)[C@H](C)OCC(F)(F)F)[NH+]1CCOCC1 ZINC000043036179 348303815 /nfs/dbraw/zinc/30/38/15/348303815.db2.gz PPRJHUZPANIYQJ-ZJUUUORDSA-N 1 2 298.305 0.791 50 0 CCAALO COc1ccc(NC(=O)N[C@H](C)C[NH+]2CCOCC2)cn1 ZINC000044950796 348330680 /nfs/dbraw/zinc/33/06/80/348330680.db2.gz GXLJWDOTQSEUND-LLVKDONJSA-N 1 2 294.355 0.932 50 0 CCAALO COc1c(C)c[nH+]c(CNC(=O)[C@H]2C[C@H]2[N+](=O)[O-])c1C ZINC000050448117 348475753 /nfs/dbraw/zinc/47/57/53/348475753.db2.gz HTJDRRPOBHEBOP-GXSJLCMTSA-N 1 2 279.296 0.988 50 0 CCAALO C[C@H](c1ccc(F)cc1)N(C)C(=O)C[N@H+](C)CC(N)=O ZINC000051827455 348497439 /nfs/dbraw/zinc/49/74/39/348497439.db2.gz NFQHAKWDAYHJDC-SNVBAGLBSA-N 1 2 281.331 0.762 50 0 CCAALO C[C@H](c1ccc(F)cc1)N(C)C(=O)C[N@@H+](C)CC(N)=O ZINC000051827455 348497440 /nfs/dbraw/zinc/49/74/40/348497440.db2.gz NFQHAKWDAYHJDC-SNVBAGLBSA-N 1 2 281.331 0.762 50 0 CCAALO c1cc(Nc2ccc(N3CCOCC3)[nH+]c2)nn2nnnc12 ZINC000057435068 348609931 /nfs/dbraw/zinc/60/99/31/348609931.db2.gz VSLCJCRDVZQTCF-UHFFFAOYSA-N 1 2 298.310 0.495 50 0 CCAALO C[C@H](C(N)=O)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000057290201 348605366 /nfs/dbraw/zinc/60/53/66/348605366.db2.gz PAUDYIQAKIYHQX-SNVBAGLBSA-N 1 2 251.305 0.822 50 0 CCAALO C[C@@H](CNS(C)(=O)=O)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000058045421 348620342 /nfs/dbraw/zinc/62/03/42/348620342.db2.gz QDMYPRKRRPHHSX-IVZWLZJFSA-N 1 2 250.364 0.033 50 0 CCAALO Cc1ccc(CC(=O)N2CC[NH+]([C@@H](C)C(N)=O)CC2)cc1 ZINC000058407218 348626911 /nfs/dbraw/zinc/62/69/11/348626911.db2.gz XOYRBTOVDJLBMG-ZDUSSCGKSA-N 1 2 289.379 0.556 50 0 CCAALO CC(=O)N[C@@H]1CCCN(C(=O)N[C@@H](C)Cn2cc[nH+]c2)C1 ZINC000065452716 348717394 /nfs/dbraw/zinc/71/73/94/348717394.db2.gz TZKDWBKLCBLOBB-WCQYABFASA-N 1 2 293.371 0.582 50 0 CCAALO Cc1ccc(CNC(=O)N[C@@H](C)C[NH+]2CCOCC2)n1C ZINC000065452553 348717446 /nfs/dbraw/zinc/71/74/46/348717446.db2.gz ULPAALCWVMZAPE-LBPRGKRZSA-N 1 2 294.399 0.853 50 0 CCAALO C[C@H](Cn1cc[nH+]c1)NC(=O)N1CCC(CC(N)=O)CC1 ZINC000065452677 348717483 /nfs/dbraw/zinc/71/74/83/348717483.db2.gz ZACPWXYJTNHGIV-LLVKDONJSA-N 1 2 293.371 0.569 50 0 CCAALO Cc1[nH+]c2n(c1C)CCN(Cc1nnnn1C1CC1)C2 ZINC000065475924 348717979 /nfs/dbraw/zinc/71/79/79/348717979.db2.gz YKBVGDNIUKDFCF-UHFFFAOYSA-N 1 2 273.344 0.837 50 0 CCAALO CCCn1cc[nH+]c1CN1C[C@H]([NH+](C)C)C[C@H]1C(=O)[O-] ZINC000065507388 348719265 /nfs/dbraw/zinc/71/92/65/348719265.db2.gz CUODHLSSZCWIHV-NEPJUHHUSA-N 1 2 280.372 0.882 50 0 CCAALO C[N@@H+]1CCO[C@@H](CNC(=O)CSCc2ccncc2)C1 ZINC000065554011 348721349 /nfs/dbraw/zinc/72/13/49/348721349.db2.gz PIUIDKFCBAJBGZ-ZDUSSCGKSA-N 1 2 295.408 0.762 50 0 CCAALO C[N@H+]1CCO[C@@H](CNC(=O)CSCc2ccncc2)C1 ZINC000065554011 348721351 /nfs/dbraw/zinc/72/13/51/348721351.db2.gz PIUIDKFCBAJBGZ-ZDUSSCGKSA-N 1 2 295.408 0.762 50 0 CCAALO O=C(Nc1c[nH+]c2n1CCCC2)c1ccn2nnnc2c1 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COCCO[C@@H](C)C(=O)N[C@@H]1CCc2[nH+]c(C)cn2C1 ZINC000072284669 348920404 /nfs/dbraw/zinc/92/04/04/348920404.db2.gz BKZUVJUDEDLWJC-NWDGAFQWSA-N 1 2 281.356 0.674 50 0 CCAALO CCN1CCN(C2CC[NH+]([C@@H]3CCOC3=O)CC2)C1=O ZINC000075604308 349040633 /nfs/dbraw/zinc/04/06/33/349040633.db2.gz RZCNLWXMWHEMKA-GFCCVEGCSA-N 1 2 281.356 0.524 50 0 CCAALO Cc1nnc([C@@H]2C[N@H+](CCOCC3CC3)CCO2)[nH]1 ZINC000076048005 349065259 /nfs/dbraw/zinc/06/52/59/349065259.db2.gz SQIKDVJQCWWXDA-LBPRGKRZSA-N 1 2 266.345 0.913 50 0 CCAALO Cc1nnc([C@@H]2C[N@@H+](CCOCC3CC3)CCO2)[nH]1 ZINC000076048005 349065261 /nfs/dbraw/zinc/06/52/61/349065261.db2.gz SQIKDVJQCWWXDA-LBPRGKRZSA-N 1 2 266.345 0.913 50 0 CCAALO C[C@@H]1CN(C(=O)CCn2ccnc2)C[C@@H]1[NH+]1CCOCC1 ZINC000076051778 349066630 /nfs/dbraw/zinc/06/66/30/349066630.db2.gz KPGHKVPSXLYXRC-KGLIPLIRSA-N 1 2 292.383 0.452 50 0 CCAALO C[C@H](Cn1cc[nH+]c1)NC(=O)N[C@H](C)c1nncn1C ZINC000089904424 349411827 /nfs/dbraw/zinc/41/18/27/349411827.db2.gz WJJLDQAASMNAFE-NXEZZACHSA-N 1 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252.318 0.446 50 0 CCAALO COC(=O)[C@H]1CC[N@@H+](Cc2ncnn2C)C[C@@H]1C ZINC000191860462 351775920 /nfs/dbraw/zinc/77/59/20/351775920.db2.gz XFCGAZAHMUOQNC-UWVGGRQHSA-N 1 2 252.318 0.446 50 0 CCAALO NC(=O)NCC(=O)N[C@H](Cn1cc[nH+]c1)c1ccccc1 ZINC000215423204 351936021 /nfs/dbraw/zinc/93/60/21/351936021.db2.gz FBZXWHWEDRKRQI-GFCCVEGCSA-N 1 2 287.323 0.409 50 0 CCAALO CN(C)C(=O)NCC(=O)N1CCC[C@@H](Cn2cc[nH+]c2)C1 ZINC000223640853 351988117 /nfs/dbraw/zinc/98/81/17/351988117.db2.gz XTYFWPZFANTJPP-LBPRGKRZSA-N 1 2 293.371 0.393 50 0 CCAALO CCCn1nc2c(cc1=O)C[N@H+]([C@@H]1C[C@@H](C)OC1=O)CC2 ZINC000229324235 352089682 /nfs/dbraw/zinc/08/96/82/352089682.db2.gz ASTIHFOOPMZESY-ZWNOBZJWSA-N 1 2 291.351 0.715 50 0 CCAALO CCCn1nc2c(cc1=O)C[N@@H+]([C@@H]1C[C@@H](C)OC1=O)CC2 ZINC000229324235 352089685 /nfs/dbraw/zinc/08/96/85/352089685.db2.gz ASTIHFOOPMZESY-ZWNOBZJWSA-N 1 2 291.351 0.715 50 0 CCAALO Cc1nc(CN(C)[C@@H]2CC[N@@H+]([C@@H]3C[C@@H](C)OC3=O)C2)no1 ZINC000229824073 352096982 /nfs/dbraw/zinc/09/69/82/352096982.db2.gz VOWVEGHVLYNRFC-YUSALJHKSA-N 1 2 294.355 0.588 50 0 CCAALO Cc1nc(CN(C)[C@@H]2CC[N@H+]([C@@H]3C[C@@H](C)OC3=O)C2)no1 ZINC000229824073 352096984 /nfs/dbraw/zinc/09/69/84/352096984.db2.gz VOWVEGHVLYNRFC-YUSALJHKSA-N 1 2 294.355 0.588 50 0 CCAALO CCN(Cc1[nH+]ccn1C)C(=O)[C@@H](C)Cn1cncn1 ZINC000244884058 352315250 /nfs/dbraw/zinc/31/52/50/352315250.db2.gz YEKJKCNSOPRAJF-NSHDSACASA-N 1 2 276.344 0.696 50 0 CCAALO Cn1c2cc(NC(=O)[C@@H]3COCC[NH2+]3)ccc2oc1=O ZINC000237707649 352279979 /nfs/dbraw/zinc/27/99/79/352279979.db2.gz JLKKUICFUAAPFA-VIFPVBQESA-N 1 2 277.280 0.058 50 0 CCAALO COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc3ccccc3n2)C[NH2+]1 ZINC000299766843 354049788 /nfs/dbraw/zinc/04/97/88/354049788.db2.gz SNBJPFBZWMFBAW-RISCZKNCSA-N 1 2 299.330 0.868 50 0 CCAALO Cn1cc[nH+]c1CN1CCC[C@H]1c1nc(=N)n(C)[nH]1 ZINC000328894804 202100232 /nfs/dbraw/zinc/10/02/32/202100232.db2.gz VXCVDBXLBMSKNN-VIFPVBQESA-N 1 2 261.333 0.298 50 0 CCAALO Cc1cc(NC(=O)C[N@@H+]2CC[C@H](c3nc(C)no3)C2)no1 ZINC000328947920 202125791 /nfs/dbraw/zinc/12/57/91/202125791.db2.gz BQMFDQWUMAQJJK-JTQLQIEISA-N 1 2 291.311 0.524 50 0 CCAALO Cc1cc(NC(=O)C[N@H+]2CC[C@H](c3nc(C)no3)C2)no1 ZINC000328947920 202125794 /nfs/dbraw/zinc/12/57/94/202125794.db2.gz BQMFDQWUMAQJJK-JTQLQIEISA-N 1 2 291.311 0.524 50 0 CCAALO C[C@@H]1CCCC[C@]12NC(=O)N(C[N@@H+]1CCC[C@H](O)C1)C2=O ZINC000035336385 296362693 /nfs/dbraw/zinc/36/26/93/296362693.db2.gz PLVSMKDLDWVJDK-XUJVJEKNSA-N 1 2 295.383 0.901 50 0 CCAALO C[C@@H]1CCCC[C@]12NC(=O)N(C[N@H+]1CCC[C@H](O)C1)C2=O ZINC000035336385 296362695 /nfs/dbraw/zinc/36/26/95/296362695.db2.gz PLVSMKDLDWVJDK-XUJVJEKNSA-N 1 2 295.383 0.901 50 0 CCAALO Cn1cc(C[NH2+]Cc2c(C(F)(F)F)cnn2C)nn1 ZINC000657433121 412990109 /nfs/dbraw/zinc/99/01/09/412990109.db2.gz VELBHRRZCQCOTF-UHFFFAOYSA-N 1 2 274.250 0.857 50 0 CCAALO CN1CC[N@H+](Cc2ccc3nonc3c2)C[C@@H]1CCO ZINC000023231548 388802883 /nfs/dbraw/zinc/80/28/83/388802883.db2.gz ZFMQHSCKYDSYDG-LBPRGKRZSA-N 1 2 276.340 0.721 50 0 CCAALO CN1CC[N@@H+](Cc2ccc3nonc3c2)C[C@@H]1CCO ZINC000023231548 388802885 /nfs/dbraw/zinc/80/28/85/388802885.db2.gz ZFMQHSCKYDSYDG-LBPRGKRZSA-N 1 2 276.340 0.721 50 0 CCAALO Cc1ccc(OCC(=O)NCC[NH+]2CCOCC2)cc1 ZINC000023382805 388803951 /nfs/dbraw/zinc/80/39/51/388803951.db2.gz GIOUPAZLSGXRBH-UHFFFAOYSA-N 1 2 278.352 0.822 50 0 CCAALO O=c1nncc(NCCc2[nH]c3ccccc3[nH+]2)[nH]1 ZINC000011991516 388777693 /nfs/dbraw/zinc/77/76/93/388777693.db2.gz WDAKCZZKUVHUML-UHFFFAOYSA-N 1 2 256.269 0.696 50 0 CCAALO CCOC(=O)c1cc(C[NH2+][C@@H]2CCS(=O)(=O)C2)on1 ZINC000012410831 388782972 /nfs/dbraw/zinc/78/29/72/388782972.db2.gz ASHOLFDXMIXCQN-MRVPVSSYSA-N 1 2 288.325 0.128 50 0 CCAALO COc1ccc(C)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000035993543 388837766 /nfs/dbraw/zinc/83/77/66/388837766.db2.gz XTVWBDNKXYDAPS-UHFFFAOYSA-N 1 2 284.381 0.940 50 0 CCAALO O=C1CNc2nc[nH+]c(NCCn3cccn3)c2N1 ZINC000041121443 388861723 /nfs/dbraw/zinc/86/17/23/388861723.db2.gz CLJAVFFKPKDVCL-UHFFFAOYSA-N 1 2 259.273 0.149 50 0 CCAALO O=C1CNc2[nH+]cnc(NCCn3cccn3)c2N1 ZINC000041121443 388861725 /nfs/dbraw/zinc/86/17/25/388861725.db2.gz CLJAVFFKPKDVCL-UHFFFAOYSA-N 1 2 259.273 0.149 50 0 CCAALO Cc1ccc([C@@H](C)NC(=O)C[N@H+](C)CC(N)=O)cc1C ZINC000047628916 388881426 /nfs/dbraw/zinc/88/14/26/388881426.db2.gz RSNSDMDYWAXRAA-GFCCVEGCSA-N 1 2 277.368 0.898 50 0 CCAALO Cc1ccc([C@@H](C)NC(=O)C[N@@H+](C)CC(N)=O)cc1C ZINC000047628916 388881428 /nfs/dbraw/zinc/88/14/28/388881428.db2.gz RSNSDMDYWAXRAA-GFCCVEGCSA-N 1 2 277.368 0.898 50 0 CCAALO CC(=O)N[C@@H]1CCCN(c2[nH+]cnc3c2cnn3C)C1 ZINC000048564774 388893618 /nfs/dbraw/zinc/89/36/18/388893618.db2.gz JOIPFBQMYTYTBK-SNVBAGLBSA-N 1 2 274.328 0.468 50 0 CCAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)c1ccc(=O)n(C)n1)C2 ZINC000065462472 388943737 /nfs/dbraw/zinc/94/37/37/388943737.db2.gz VEVXHSJNTCQGJW-SNVBAGLBSA-N 1 2 287.323 0.030 50 0 CCAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)C1=NN(C)C(=O)CC1)C2 ZINC000097198616 389067496 /nfs/dbraw/zinc/06/74/96/389067496.db2.gz KQHHOMNJYXRJLT-SNVBAGLBSA-N 1 2 289.339 0.231 50 0 CCAALO C[C@@]1(O)CCN(C(=O)C[NH+]2Cc3ccccc3C2)C[C@@H]1O ZINC000096151252 389045797 /nfs/dbraw/zinc/04/57/97/389045797.db2.gz FGLLAILEVPNKDA-GOEBONIOSA-N 1 2 290.363 0.346 50 0 CCAALO C=CC(=O)N1CCC2(CC1)NC(=O)C1(CCCCC1)[NH2+]2 ZINC000408525900 389375297 /nfs/dbraw/zinc/37/52/97/389375297.db2.gz IUBOJFXJUPXZGZ-UHFFFAOYSA-N 1 2 277.368 0.913 50 0 CCAALO O=C(Cn1ccnn1)N1CCC(Oc2cc[nH+]cc2)CC1 ZINC000426511521 389671102 /nfs/dbraw/zinc/67/11/02/389671102.db2.gz BVWDNLQUDFMRBP-UHFFFAOYSA-N 1 2 287.323 0.743 50 0 CCAALO CSCC[NH+]1CCN(C(=O)c2cc(=O)cc(C)[nH]2)CC1 ZINC000426593867 389673447 /nfs/dbraw/zinc/67/34/47/389673447.db2.gz UGONNQYIWZZREF-UHFFFAOYSA-N 1 2 295.408 0.804 50 0 CCAALO CC(C)(C[NH2+][C@@H](C(N)=O)c1ccccc1)S(C)(=O)=O ZINC000095408401 184970052 /nfs/dbraw/zinc/97/00/52/184970052.db2.gz VXGSORGEQFECJP-LLVKDONJSA-N 1 2 284.381 0.626 50 0 CCAALO Cc1cc(C(=O)NCCOCCn2cc[nH+]c2)nn1C ZINC000575619147 390844388 /nfs/dbraw/zinc/84/43/88/390844388.db2.gz HJYUSORRULJTSE-UHFFFAOYSA-N 1 2 277.328 0.372 50 0 CCAALO CN(C)S(=O)(=O)c1ccc(C[N@@H+]2CCC[C@@H](O)C2)o1 ZINC000047331160 411645936 /nfs/dbraw/zinc/64/59/36/411645936.db2.gz CVNJMZXZGVIWNL-SNVBAGLBSA-N 1 2 288.369 0.487 50 0 CCAALO CN(C)S(=O)(=O)c1ccc(C[N@H+]2CCC[C@@H](O)C2)o1 ZINC000047331160 411645938 /nfs/dbraw/zinc/64/59/38/411645938.db2.gz CVNJMZXZGVIWNL-SNVBAGLBSA-N 1 2 288.369 0.487 50 0 CCAALO Cc1ccc(S(=O)(=O)N2CC[NH+](CCO)CC2)cc1 ZINC000019606495 170830151 /nfs/dbraw/zinc/83/01/51/170830151.db2.gz GJAGYOKCNZTDQN-UHFFFAOYSA-N 1 2 284.381 0.294 50 0 CCAALO Cc1nn(C)c(C)c1C(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000020608339 171267430 /nfs/dbraw/zinc/26/74/30/171267430.db2.gz LUVRJWXUJBGBDX-JTQLQIEISA-N 1 2 280.372 0.487 50 0 CCAALO OCCOCCN1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000022595536 171393803 /nfs/dbraw/zinc/39/38/03/171393803.db2.gz ZTGTYWHUCDXFRO-UHFFFAOYSA-N 1 2 282.359 0.952 50 0 CCAALO CCC(=O)NC1CC[NH+](Cc2nnc(C)o2)CC1 ZINC000040540283 174322003 /nfs/dbraw/zinc/32/20/03/174322003.db2.gz NEAUXTSNKMNEJF-UHFFFAOYSA-N 1 2 252.318 0.869 50 0 CCAALO CCOC(=O)[C@@]1(C)[C@@H]([NH+](C)C)C(C)(C)S1(=O)=O ZINC000045028143 175293517 /nfs/dbraw/zinc/29/35/17/175293517.db2.gz HRHZNGNCDIBWTD-GZMMTYOYSA-N 1 2 263.359 0.445 50 0 CCAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccn2nnnc2c1)C1CC1 ZINC000071681248 176245279 /nfs/dbraw/zinc/24/52/79/176245279.db2.gz USNDAGYMRXXBTF-LBPRGKRZSA-N 1 2 297.322 0.739 50 0 CCAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)CCCn1cncn1)C2 ZINC000072279430 176357630 /nfs/dbraw/zinc/35/76/30/176357630.db2.gz LWMFNPVTCWKHKQ-LBPRGKRZSA-N 1 2 288.355 0.694 50 0 CCAALO Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)nc[nH+]1 ZINC000000394592 544417672 /nfs/dbraw/zinc/41/76/72/544417672.db2.gz FVFVVRPJERUECT-UHFFFAOYSA-N 1 2 265.298 0.450 50 0 in-vivo CCAALO CNC(=O)N1C[C@H]2OCC[N@H+](Cc3ccccc3)[C@H]2C1 ZINC000098019323 544552911 /nfs/dbraw/zinc/55/29/11/544552911.db2.gz PFXJTWJOKKXOPT-UONOGXRCSA-N 1 2 275.352 0.911 50 0 CCAALO CNC(=O)N1C[C@H]2OCC[N@@H+](Cc3ccccc3)[C@H]2C1 ZINC000098019323 544552917 /nfs/dbraw/zinc/55/29/17/544552917.db2.gz PFXJTWJOKKXOPT-UONOGXRCSA-N 1 2 275.352 0.911 50 0 CCAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)c1cnns1)C2 ZINC000097199252 279001866 /nfs/dbraw/zinc/00/18/66/279001866.db2.gz CLSLZHOAYXNZHD-MRVPVSSYSA-N 1 2 263.326 0.788 50 0 CCAALO Cc1cccn2c(=O)c(C=O)c(N3CC[NH+](C)CC3)nc12 ZINC000000465647 292711108 /nfs/dbraw/zinc/71/11/08/292711108.db2.gz ZTJAYTWWHYUFJW-UHFFFAOYSA-N 1 2 286.335 0.567 50 0 CCAALO Cc1nc(C[N@@H+]2CC[C@H]3OCc4cnnn4[C@H]3C2)co1 ZINC000299799251 293268388 /nfs/dbraw/zinc/26/83/88/293268388.db2.gz RRIXWJFTVUNPOE-QWHCGFSZSA-N 1 2 275.312 0.920 50 0 CCAALO Cc1nc(C[N@H+]2CC[C@H]3OCc4cnnn4[C@H]3C2)co1 ZINC000299799251 293268389 /nfs/dbraw/zinc/26/83/89/293268389.db2.gz RRIXWJFTVUNPOE-QWHCGFSZSA-N 1 2 275.312 0.920 50 0 CCAALO Cn1cnc(S(=O)(=O)N[C@H](c2[nH+]ccn2C)C2CC2)c1 ZINC000534637046 328334373 /nfs/dbraw/zinc/33/43/73/328334373.db2.gz HKCPJVWSIVMYOV-NSHDSACASA-N 1 2 295.368 0.583 50 0 CCAALO CCC[C@H](NC(=O)N1CCNC(=O)CC1)c1[nH+]ccn1C ZINC000534652388 328338084 /nfs/dbraw/zinc/33/80/84/328338084.db2.gz OFAQXUXUAKDGQW-NSHDSACASA-N 1 2 293.371 0.793 50 0 CCAALO Cc1nnnn1CCC(=O)N[C@@H](c1[nH+]ccn1C)C(C)C ZINC000534675383 328356009 /nfs/dbraw/zinc/35/60/09/328356009.db2.gz FYTZKITYIWBEMM-GFCCVEGCSA-N 1 2 291.359 0.619 50 0 CCAALO C[N@H+](Cc1ncon1)C1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000670446620 545235556 /nfs/dbraw/zinc/23/55/56/545235556.db2.gz LNGWDUOMRJKGSH-GFCCVEGCSA-N 1 2 294.355 0.671 50 0 CCAALO C[N@@H+](Cc1ncon1)C1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000670446620 545235557 /nfs/dbraw/zinc/23/55/57/545235557.db2.gz LNGWDUOMRJKGSH-GFCCVEGCSA-N 1 2 294.355 0.671 50 0 CCAALO Cn1cc(C[N@@H+]2CCCN(c3nccs3)CC2)nn1 ZINC000677761075 545372607 /nfs/dbraw/zinc/37/26/07/545372607.db2.gz JFUQALQHQVRGCR-UHFFFAOYSA-N 1 2 278.385 0.984 50 0 CCAALO Cn1cc(C[N@H+]2CCCN(c3nccs3)CC2)nn1 ZINC000677761075 545372608 /nfs/dbraw/zinc/37/26/08/545372608.db2.gz JFUQALQHQVRGCR-UHFFFAOYSA-N 1 2 278.385 0.984 50 0 CCAALO CC[C@@H](Cn1cc[nH+]c1)NC(=O)c1cncc(=O)[nH]1 ZINC000426377956 812762969 /nfs/dbraw/zinc/76/29/69/812762969.db2.gz KDZNXZSVQJDNPS-VIFPVBQESA-N 1 2 261.285 0.175 50 0 CCAALO C[C@H](C(=O)N1CC(c2ccncc2)C1)[NH+]1CCN(C)CC1 ZINC000426502840 812839922 /nfs/dbraw/zinc/83/99/22/812839922.db2.gz FGBQXPINTBXPIW-CYBMUJFWSA-N 1 2 288.395 0.643 50 0 CCAALO c1[nH]cc(CCNc2cc([C@H]3CCOC3)ncn2)[nH+]1 ZINC000426571432 812855923 /nfs/dbraw/zinc/85/59/23/812855923.db2.gz HGUPAZIQJADFNI-JTQLQIEISA-N 1 2 259.313 0.780 50 0 CCAALO CSCC[NH+]1CCN(S(=O)(=O)N2CCCC2)CC1 ZINC000824901274 821642458 /nfs/dbraw/zinc/64/24/58/821642458.db2.gz KCWPQMKZNKMOPZ-UHFFFAOYSA-N 1 2 293.458 0.308 50 0 CCAALO COCn1ccnc1C[NH+]1CCC2(CC1)OCCC[C@@H]2O ZINC000219594872 839586770 /nfs/dbraw/zinc/58/67/70/839586770.db2.gz IPZWOXPKQCTWKI-ZDUSSCGKSA-N 1 2 295.383 0.993 50 0 CCAALO CCCCCOCC(=O)N[C@H](C)[C@@H]1CN(C)CC[N@@H+]1C ZINC000585126291 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CCCn1cc(C[NH+]2CCN(CC(=O)NC)CC2)c(C)n1 ZINC000097137147 349630419 /nfs/dbraw/zinc/63/04/19/349630419.db2.gz OCLLRTJLDVGOQD-UHFFFAOYSA-N 1 2 293.415 0.465 50 0 CCAALO CCCn1cc(CN2CC[NH+](CC(=O)NC)CC2)c(C)n1 ZINC000097137147 349630421 /nfs/dbraw/zinc/63/04/21/349630421.db2.gz OCLLRTJLDVGOQD-UHFFFAOYSA-N 1 2 293.415 0.465 50 0 CCAALO c1ccc(NC[C@@H]2CCN(c3ccc4nnnn4n3)C2)[nH+]c1 ZINC000097200877 349633337 /nfs/dbraw/zinc/63/33/37/349633337.db2.gz GWOWOLZXYGTGHM-NSHDSACASA-N 1 2 296.338 0.853 50 0 CCAALO COc1ccc2nc(C(=O)N3CC[NH+](C)CC3)cn2n1 ZINC000097938733 349648856 /nfs/dbraw/zinc/64/88/56/349648856.db2.gz QSDJWRXKHCSUOR-UHFFFAOYSA-N 1 2 275.312 0.126 50 0 CCAALO O=C(Nc1nnc2ccccn21)[C@H]1CC(F)(F)C[NH2+]1 ZINC000263052475 137057824 /nfs/dbraw/zinc/05/78/24/137057824.db2.gz UPTFDHIEEASMCX-SSDOTTSWSA-N 1 2 267.239 0.665 50 0 CCAALO CN1CC[C@@H]([NH+]2CCN(Cc3cccnc3)CC2)C1=O ZINC000120272386 349976863 /nfs/dbraw/zinc/97/68/63/349976863.db2.gz FHXWBVHHGDOATN-CQSZACIVSA-N 1 2 274.368 0.430 50 0 CCAALO CN1CC[C@@H](N2CC[NH+](Cc3cccnc3)CC2)C1=O ZINC000120272386 349976865 /nfs/dbraw/zinc/97/68/65/349976865.db2.gz FHXWBVHHGDOATN-CQSZACIVSA-N 1 2 274.368 0.430 50 0 CCAALO COC[C@@H]1C[C@@H](OC)CN1c1nc2c(cnn2C)c(N)[nH+]1 ZINC000343679052 137148816 /nfs/dbraw/zinc/14/88/16/137148816.db2.gz DQPWQUILVBXELK-DTWKUNHWSA-N 1 2 292.343 0.186 50 0 CCAALO C[C@@]12CC(C)(C)NC(=S)N1[C@@H](Cc1c[nH+]c[nH]1)C(=O)O2 ZINC000004594420 347999288 /nfs/dbraw/zinc/99/92/88/347999288.db2.gz YJUPZZNUIFNOHY-TVQRCGJNSA-N 1 2 294.380 0.953 50 0 CCAALO C[C@@]12CC(C)(C)NC(=S)N1[C@@H](Cc1c[nH]c[nH+]1)C(=O)O2 ZINC000004594420 347999290 /nfs/dbraw/zinc/99/92/90/347999290.db2.gz YJUPZZNUIFNOHY-TVQRCGJNSA-N 1 2 294.380 0.953 50 0 CCAALO CN(CC(=O)NC1CC1)C(=O)C[N@H+](C)Cc1cccs1 ZINC000012936312 348023926 /nfs/dbraw/zinc/02/39/26/348023926.db2.gz XLFKLILJJGEDLB-UHFFFAOYSA-N 1 2 295.408 0.917 50 0 CCAALO CN(CC(=O)NC1CC1)C(=O)C[N@@H+](C)Cc1cccs1 ZINC000012936312 348023931 /nfs/dbraw/zinc/02/39/31/348023931.db2.gz XLFKLILJJGEDLB-UHFFFAOYSA-N 1 2 295.408 0.917 50 0 CCAALO O=C1CS[C@@H](c2ccncc2)N1CC[NH+]1CCOCC1 ZINC000019799370 348070997 /nfs/dbraw/zinc/07/09/97/348070997.db2.gz VTRYJFMEZYRRLB-AWEZNQCLSA-N 1 2 293.392 0.988 50 0 CCAALO CC(=O)Nc1ccc(OC[C@@H](O)C[NH+]2CCOCC2)cc1 ZINC000020029108 348075621 /nfs/dbraw/zinc/07/56/21/348075621.db2.gz URLVPNGRTJVDCA-AWEZNQCLSA-N 1 2 294.351 0.717 50 0 CCAALO O=C(Cn1cnnn1)N1CC[NH+](Cc2cccs2)CC1 ZINC000019222982 348057819 /nfs/dbraw/zinc/05/78/19/348057819.db2.gz BUJVVXGXEUVXKR-UHFFFAOYSA-N 1 2 292.368 0.079 50 0 CCAALO COc1ccc(C=O)cc1CN1CC[NH+](CCO)CC1 ZINC000019371388 348060608 /nfs/dbraw/zinc/06/06/08/348060608.db2.gz SZLQZAJZSGVNQB-UHFFFAOYSA-N 1 2 278.352 0.618 50 0 CCAALO O=c1[nH]c2ccccc2c(=O)n1CCn1cc[nH+]c1 ZINC000031931291 348128356 /nfs/dbraw/zinc/12/83/56/348128356.db2.gz BCGUULLLBFXSFK-UHFFFAOYSA-N 1 2 256.265 0.587 50 0 CCAALO Cc1cnc(C(=O)NC[C@H](C)[NH+]2CCOCC2)cn1 ZINC000029958203 348116151 /nfs/dbraw/zinc/11/61/51/348116151.db2.gz 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/nfs/dbraw/zinc/35/24/05/348352405.db2.gz KWXSMZIAEGWLKJ-LBPRGKRZSA-N 1 2 291.351 0.402 50 0 CCAALO Cc1cc(NC(=O)C[NH+]2CCC(n3cncn3)CC2)on1 ZINC000058249343 348624029 /nfs/dbraw/zinc/62/40/29/348624029.db2.gz PWIUCLRKKAFVPH-UHFFFAOYSA-N 1 2 290.327 0.850 50 0 CCAALO C[N@@H+]1CCO[C@@H](CNC(=O)Cc2cccc(F)c2)C1 ZINC000058309476 348625124 /nfs/dbraw/zinc/62/51/24/348625124.db2.gz JXVOTKZTZVNXSF-ZDUSSCGKSA-N 1 2 266.316 0.815 50 0 CCAALO C[N@H+]1CCO[C@@H](CNC(=O)Cc2cccc(F)c2)C1 ZINC000058309476 348625128 /nfs/dbraw/zinc/62/51/28/348625128.db2.gz JXVOTKZTZVNXSF-ZDUSSCGKSA-N 1 2 266.316 0.815 50 0 CCAALO C[C@@H]1C[N@@H+](CCNC(=O)Nc2cn[nH]c2)C[C@H](C)O1 ZINC000065417839 348715281 /nfs/dbraw/zinc/71/52/81/348715281.db2.gz KIPFBXMPIDMGCE-AOOOYVTPSA-N 1 2 267.333 0.640 50 0 CCAALO C[C@@H]1C[N@H+](CCNC(=O)Nc2cn[nH]c2)C[C@H](C)O1 ZINC000065417839 348715283 /nfs/dbraw/zinc/71/52/83/348715283.db2.gz KIPFBXMPIDMGCE-AOOOYVTPSA-N 1 2 267.333 0.640 50 0 CCAALO O=c1[nH]cc(-c2cccc(C[NH+]3CCOCC3)c2)c(=O)[nH]1 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Cc1cnc(C[N@@H+]2CCc3nn(C)c(=O)cc3C2)cn1 ZINC000076064760 349067492 /nfs/dbraw/zinc/06/74/92/349067492.db2.gz ZETKGDWULQAQND-UHFFFAOYSA-N 1 2 271.324 0.437 50 0 CCAALO Cc1cccn2cc(CCNS(C)(=O)=O)[nH+]c12 ZINC000080787166 349229072 /nfs/dbraw/zinc/22/90/72/349229072.db2.gz QSRCHYWYLVMUOO-UHFFFAOYSA-N 1 2 253.327 0.734 50 0 CCAALO CC(=O)NCC(=O)N1CC[C@H](Oc2cc[nH+]cc2)C1 ZINC000120903860 350012121 /nfs/dbraw/zinc/01/21/21/350012121.db2.gz UFMJTPNERCNKBS-LBPRGKRZSA-N 1 2 263.297 0.197 50 0 CCAALO O=C(c1ccc(=O)[nH]n1)N1CC[NH+](Cc2ccccn2)CC1 ZINC000089883720 349410071 /nfs/dbraw/zinc/41/00/71/349410071.db2.gz RZUFUKDRYOHSOR-UHFFFAOYSA-N 1 2 299.334 0.123 50 0 CCAALO Cn1nccc1CNc1[nH+]cnc(-n2cccn2)c1N ZINC000091428288 180153063 /nfs/dbraw/zinc/15/30/63/180153063.db2.gz DBZLCOCYGNFQSM-UHFFFAOYSA-N 1 2 270.300 0.590 50 0 CCAALO C[NH+](C)[C@@H](C(=O)NCC(=O)NC1CC1)c1ccccc1F ZINC000091486950 180167839 /nfs/dbraw/zinc/16/78/39/180167839.db2.gz OFQKBPWRYCIFFS-CQSZACIVSA-N 1 2 293.342 0.823 50 0 CCAALO O=C(N[C@H]1CCCCNC1=O)c1ccc2[nH+]ccn2c1 ZINC000091644440 180215005 /nfs/dbraw/zinc/21/50/05/180215005.db2.gz LPSOYBOGYPFWGV-NSHDSACASA-N 1 2 272.308 0.733 50 0 CCAALO COCCN(C)c1[nH+]cnc(N(C)C[C@@H]2CCCO2)c1N ZINC000105514447 186061938 /nfs/dbraw/zinc/06/19/38/186061938.db2.gz MIHPRZQGVOQMTK-NSHDSACASA-N 1 2 295.387 0.757 50 0 CCAALO COCCN(C)c1nc[nH+]c(N(C)C[C@@H]2CCCO2)c1N ZINC000105514447 186061939 /nfs/dbraw/zinc/06/19/39/186061939.db2.gz MIHPRZQGVOQMTK-NSHDSACASA-N 1 2 295.387 0.757 50 0 CCAALO CCNC(=O)C[NH+]1CCN(Cc2ccnc(CC)n2)CC1 ZINC000215435740 351935573 /nfs/dbraw/zinc/93/55/73/351935573.db2.gz AGIQOIWDAZMXST-UHFFFAOYSA-N 1 2 291.399 0.293 50 0 CCAALO CC(=O)N[C@H](C(=O)NCc1[nH]cc(C)[nH+]1)C(C)C ZINC000215473810 351935784 /nfs/dbraw/zinc/93/57/84/351935784.db2.gz UAQNLYAPYIXAQF-NSHDSACASA-N 1 2 252.318 0.495 50 0 CCAALO CCNC(=O)C[NH+]1CCN(Cc2cnc(CC)nc2)CC1 ZINC000215368836 351935881 /nfs/dbraw/zinc/93/58/81/351935881.db2.gz GFPYKQVNEGJZTI-UHFFFAOYSA-N 1 2 291.399 0.293 50 0 CCAALO Cn1c2ccccc2cc(C[N@@H+]2CCOC[C@@H]2CO)c1=O ZINC000216407456 351941944 /nfs/dbraw/zinc/94/19/44/351941944.db2.gz DJTGQPULITYEOA-AWEZNQCLSA-N 1 2 288.347 0.732 50 0 CCAALO Cn1c2ccccc2cc(C[N@H+]2CCOC[C@@H]2CO)c1=O ZINC000216407456 351941946 /nfs/dbraw/zinc/94/19/46/351941946.db2.gz DJTGQPULITYEOA-AWEZNQCLSA-N 1 2 288.347 0.732 50 0 CCAALO Cc1noc(CCCNC(=O)[C@H]2CCc3[nH+]c[nH]c3C2)n1 ZINC000225513005 352007932 /nfs/dbraw/zinc/00/79/32/352007932.db2.gz WJNWENXZMAQOEY-JTQLQIEISA-N 1 2 289.339 0.955 50 0 CCAALO Cc1noc(CCCNC(=O)[C@H]2CCc3[nH]c[nH+]c3C2)n1 ZINC000225513005 352007936 /nfs/dbraw/zinc/00/79/36/352007936.db2.gz WJNWENXZMAQOEY-JTQLQIEISA-N 1 2 289.339 0.955 50 0 CCAALO COC[C@@H](O)CN(C)c1cc(N2CCCC2)nc[nH+]1 ZINC000225477194 352006245 /nfs/dbraw/zinc/00/62/45/352006245.db2.gz AABXBKMPSPQJDN-NSHDSACASA-N 1 2 266.345 0.520 50 0 CCAALO COC[C@@H](O)CN(C)c1cc(N2CCCC2)[nH+]cn1 ZINC000225477194 352006247 /nfs/dbraw/zinc/00/62/47/352006247.db2.gz AABXBKMPSPQJDN-NSHDSACASA-N 1 2 266.345 0.520 50 0 CCAALO CC[N@H+](Cc1nc(-c2ccncc2)no1)[C@H]1COC[C@@H]1O ZINC000252488533 352516503 /nfs/dbraw/zinc/51/65/03/352516503.db2.gz IUHHWAQTYGBTBR-RYUDHWBXSA-N 1 2 290.323 0.713 50 0 CCAALO CC[N@@H+](Cc1nc(-c2ccncc2)no1)[C@H]1COC[C@@H]1O ZINC000252488533 352516506 /nfs/dbraw/zinc/51/65/06/352516506.db2.gz IUHHWAQTYGBTBR-RYUDHWBXSA-N 1 2 290.323 0.713 50 0 CCAALO C[N@@H+](CC(N)=O)C[C@H]1CN(c2ccc(Cl)cn2)CCO1 ZINC000282293922 353411468 /nfs/dbraw/zinc/41/14/68/353411468.db2.gz QTYGRNKPLRIDFZ-NSHDSACASA-N 1 2 298.774 0.357 50 0 CCAALO C[N@H+](CC(N)=O)C[C@H]1CN(c2ccc(Cl)cn2)CCO1 ZINC000282293922 353411469 /nfs/dbraw/zinc/41/14/69/353411469.db2.gz QTYGRNKPLRIDFZ-NSHDSACASA-N 1 2 298.774 0.357 50 0 CCAALO CCC[C@H](NC(=O)CNC(=O)N(C)C)c1[nH+]ccn1C ZINC000299777186 354050609 /nfs/dbraw/zinc/05/06/09/354050609.db2.gz PGLSGDVFCGLAGO-JTQLQIEISA-N 1 2 281.360 0.649 50 0 CCAALO Cc1nc2c(c(=O)n1C)C[N@H+]([C@@H](C)C(=O)NCC(C)C)C2 ZINC000299781136 354051411 /nfs/dbraw/zinc/05/14/11/354051411.db2.gz DFIUUNPURBKHSS-JTQLQIEISA-N 1 2 292.383 0.565 50 0 CCAALO Cc1nc2c(c(=O)n1C)C[N@@H+]([C@@H](C)C(=O)NCC(C)C)C2 ZINC000299781136 354051415 /nfs/dbraw/zinc/05/14/15/354051415.db2.gz DFIUUNPURBKHSS-JTQLQIEISA-N 1 2 292.383 0.565 50 0 CCAALO CC[C@H]1C(=O)NCCN1c1nc(N)[nH+]c(C(C)(C)C)n1 ZINC000312391689 354207792 /nfs/dbraw/zinc/20/77/92/354207792.db2.gz ORBNWBKJAHXFCN-QMMMGPOBSA-N 1 2 278.360 0.466 50 0 CCAALO COCCn1nnc2c1CC[N@H+](C[C@H]1CC[C@@H](C)O1)C2 ZINC000328801085 202063338 /nfs/dbraw/zinc/06/33/38/202063338.db2.gz ZASRKBLLHIVQIL-VXGBXAGGSA-N 1 2 280.372 0.850 50 0 CCAALO COCCn1nnc2c1CC[N@@H+](C[C@H]1CC[C@@H](C)O1)C2 ZINC000328801085 202063342 /nfs/dbraw/zinc/06/33/42/202063342.db2.gz ZASRKBLLHIVQIL-VXGBXAGGSA-N 1 2 280.372 0.850 50 0 CCAALO CN1C[C@]2(CCCN(C(=O)Cn3cc[nH+]c3)CC2)OC1=O ZINC000072143144 283252661 /nfs/dbraw/zinc/25/26/61/283252661.db2.gz WKIQZFMYZXEGJD-CQSZACIVSA-N 1 2 292.339 0.716 50 0 CCAALO O=C([C@@H]1CCCO1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000024044822 388806876 /nfs/dbraw/zinc/80/68/76/388806876.db2.gz ITVJKFCVYUYHPI-AWEZNQCLSA-N 1 2 275.352 0.905 50 0 CCAALO C[C@@H]1C[NH+](CC(=O)NC(=O)NC2CC2)C[C@@H](C)O1 ZINC000024573402 388808537 /nfs/dbraw/zinc/80/85/37/388808537.db2.gz KWPBDYAGGDBLMS-RKDXNWHRSA-N 1 2 255.318 0.084 50 0 CCAALO NC(=O)[C@H]1CCCC[N@@H+]1CC(=O)NCc1ccco1 ZINC000048262286 388888935 /nfs/dbraw/zinc/88/89/35/388888935.db2.gz IOBXLNKELDDFKO-LLVKDONJSA-N 1 2 265.313 0.236 50 0 CCAALO NC(=O)[C@H]1CCCC[N@H+]1CC(=O)NCc1ccco1 ZINC000048262286 388888939 /nfs/dbraw/zinc/88/89/39/388888939.db2.gz IOBXLNKELDDFKO-LLVKDONJSA-N 1 2 265.313 0.236 50 0 CCAALO CNS(=O)(=O)c1ccc(CN(C)Cc2[nH]cc[nH+]2)cc1 ZINC000071754710 388957700 /nfs/dbraw/zinc/95/77/00/388957700.db2.gz NCEXOSFTKWFSEZ-UHFFFAOYSA-N 1 2 294.380 0.950 50 0 CCAALO COc1cccc([C@@H](NS(N)(=O)=O)c2[nH+]ccn2C)c1 ZINC000065429380 388942686 /nfs/dbraw/zinc/94/26/86/388942686.db2.gz OPCBBZORIPRLNY-LLVKDONJSA-N 1 2 296.352 0.311 50 0 CCAALO CCOCCN1CC[N@@H+]([C@@H](CC)C(N)=O)C[C@H]1CC ZINC000069840511 388951316 /nfs/dbraw/zinc/95/13/16/388951316.db2.gz PCNBRQKRFOBSIE-OLZOCXBDSA-N 1 2 271.405 0.683 50 0 CCAALO CCOCCN1CC[N@H+]([C@@H](CC)C(N)=O)C[C@H]1CC ZINC000069840511 388951319 /nfs/dbraw/zinc/95/13/19/388951319.db2.gz PCNBRQKRFOBSIE-OLZOCXBDSA-N 1 2 271.405 0.683 50 0 CCAALO C[C@H]([C@H](C)NC(=O)c1cscn1)[NH+]1CCOCC1 ZINC000104600632 389083530 /nfs/dbraw/zinc/08/35/30/389083530.db2.gz AVJZNOYLLUNYLP-VHSXEESVSA-N 1 2 269.370 0.982 50 0 CCAALO CC[C@@H](Cn1cc[nH+]c1)NC(=O)CCCn1cncn1 ZINC000219607236 389137694 /nfs/dbraw/zinc/13/76/94/389137694.db2.gz BSAHQWBYHRLBEJ-LBPRGKRZSA-N 1 2 276.344 0.850 50 0 CCAALO C[C@H](O)[C@@H]1CN(c2cc(NC3CC3)[nH+]cn2)CCO1 ZINC000334124714 389456350 /nfs/dbraw/zinc/45/63/50/389456350.db2.gz OFOFTZTXIIITIN-ONGXEEELSA-N 1 2 264.329 0.637 50 0 CCAALO C[C@H](O)[C@@H]1CN(c2cc(NC3CC3)nc[nH+]2)CCO1 ZINC000334124714 389456355 /nfs/dbraw/zinc/45/63/55/389456355.db2.gz OFOFTZTXIIITIN-ONGXEEELSA-N 1 2 264.329 0.637 50 0 CCAALO COC[C@@H]1CCCN1C(=O)NCCn1cc[nH+]c1 ZINC000426495849 389670379 /nfs/dbraw/zinc/67/03/79/389670379.db2.gz RSILSSMLFBGIRX-NSHDSACASA-N 1 2 252.318 0.704 50 0 CCAALO C[C@H]1CN(C(=O)NCCc2c[nH+]c[nH]2)CCCO1 ZINC000426566853 389673680 /nfs/dbraw/zinc/67/36/80/389673680.db2.gz HAJPZLOFARXHMS-JTQLQIEISA-N 1 2 252.318 0.773 50 0 CCAALO C[C@H]1CN(C(=O)NCCc2c[nH]c[nH+]2)CCCO1 ZINC000426566853 389673682 /nfs/dbraw/zinc/67/36/82/389673682.db2.gz HAJPZLOFARXHMS-JTQLQIEISA-N 1 2 252.318 0.773 50 0 CCAALO COC(=O)CN1CC[NH+](Cc2cccc(O)c2)CC1 ZINC000096444949 533512758 /nfs/dbraw/zinc/51/27/58/533512758.db2.gz RBCVNMNQLPUGPK-UHFFFAOYSA-N 1 2 264.325 0.683 50 0 CCAALO C[C@H]1OCC[NH2+][C@@H]1C(=O)Nc1cccc2[nH]cnc21 ZINC000262070015 131189236 /nfs/dbraw/zinc/18/92/36/131189236.db2.gz BOIWTTQFZDHYKM-KCJUWKMLSA-N 1 2 260.297 0.878 50 0 CCAALO COC(=O)[C@H]([NH3+])Cc1cccc(S(C)(=O)=O)c1 ZINC000205655962 397431201 /nfs/dbraw/zinc/43/12/01/397431201.db2.gz GLWGFJCPJBRSCU-SNVBAGLBSA-N 1 2 257.311 0.133 50 0 CCAALO C[C@H]1NC(=S)N(Cc2cn3ccccc3[nH+]2)C1=O ZINC000008280335 170328873 /nfs/dbraw/zinc/32/88/73/170328873.db2.gz FOLRKWBZQYDKFN-MRVPVSSYSA-N 1 2 260.322 0.940 50 0 CCAALO Cc1nccc(C(=O)NCC[NH+]2C[C@H](C)O[C@@H](C)C2)n1 ZINC000048326219 411656048 /nfs/dbraw/zinc/65/60/48/411656048.db2.gz LFPLIBXZBAINTO-QWRGUYRKSA-N 1 2 278.356 0.624 50 0 CCAALO NC(=O)C[N@@H+]1CCCN(C(=O)CCC2CCCC2)CC1 ZINC000049090354 411668393 /nfs/dbraw/zinc/66/83/93/411668393.db2.gz KMTRNHSYJSXHHF-UHFFFAOYSA-N 1 2 281.400 0.976 50 0 CCAALO NC(=O)C[N@H+]1CCCN(C(=O)CCC2CCCC2)CC1 ZINC000049090354 411668398 /nfs/dbraw/zinc/66/83/98/411668398.db2.gz KMTRNHSYJSXHHF-UHFFFAOYSA-N 1 2 281.400 0.976 50 0 CCAALO Cc1[nH]ncc1CCCNC(=O)[C@H]1CCCC[NH2+]1 ZINC000050183084 411678218 /nfs/dbraw/zinc/67/82/18/411678218.db2.gz SLOFGRZUTPQKLP-GFCCVEGCSA-N 1 2 250.346 0.909 50 0 CCAALO CC(C)C(=O)NCC[NH+]1CCN(C(=O)C(C)C)CC1 ZINC000020468327 171210102 /nfs/dbraw/zinc/21/01/02/171210102.db2.gz OLCBVKJFGQREIK-UHFFFAOYSA-N 1 2 269.389 0.559 50 0 CCAALO O=c1c2cnc3ccnn3c2ccn1CC[NH+]1CCOCC1 ZINC000040387634 174251901 /nfs/dbraw/zinc/25/19/01/174251901.db2.gz MGGSPHWVYLQLKZ-UHFFFAOYSA-N 1 2 299.334 0.376 50 0 CCAALO C[C@@H](C[NH+]1CCOCC1)NC(=O)Nc1nccs1 ZINC000044936951 175281576 /nfs/dbraw/zinc/28/15/76/175281576.db2.gz DQTHUYJXHSXYCS-VIFPVBQESA-N 1 2 270.358 0.985 50 0 CCAALO NC(=O)[C@@H]1CCCN1Cc1[nH+]ccn1CC(F)(F)F ZINC000071904306 176294945 /nfs/dbraw/zinc/29/49/45/176294945.db2.gz CWEPJYFWOIKNBH-QMMMGPOBSA-N 1 2 276.262 0.895 50 0 CCAALO COCc1nc2c(cnn2C)c(NCCc2c[nH]c[nH+]2)n1 ZINC000072170087 176332577 /nfs/dbraw/zinc/33/25/77/176332577.db2.gz OXKKSBDVDUXBCK-UHFFFAOYSA-N 1 2 287.327 0.887 50 0 CCAALO COCc1nc2c(cnn2C)c(NCCc2c[nH+]c[nH]2)n1 ZINC000072170087 176332579 /nfs/dbraw/zinc/33/25/79/176332579.db2.gz OXKKSBDVDUXBCK-UHFFFAOYSA-N 1 2 287.327 0.887 50 0 CCAALO COC(=O)c1ccc([C@@H]2CN(C(C)=O)CC[NH2+]2)cc1 ZINC000072344002 176372400 /nfs/dbraw/zinc/37/24/00/176372400.db2.gz IZNRNLNQYOMIPW-ZDUSSCGKSA-N 1 2 262.309 0.966 50 0 CCAALO CCCn1ccnc1C[N@@H+]1CCC[C@@](O)(CO)C1 ZINC000072411355 176398316 /nfs/dbraw/zinc/39/83/16/176398316.db2.gz PHOSHDSVLWEVJV-ZDUSSCGKSA-N 1 2 253.346 0.612 50 0 CCAALO CCCn1ccnc1C[N@H+]1CCC[C@@](O)(CO)C1 ZINC000072411355 176398317 /nfs/dbraw/zinc/39/83/17/176398317.db2.gz PHOSHDSVLWEVJV-ZDUSSCGKSA-N 1 2 253.346 0.612 50 0 CCAALO O=C(CCn1cnnc1)N1CCC[C@H](c2[nH]cc[nH+]2)C1 ZINC000077471072 177272317 /nfs/dbraw/zinc/27/23/17/177272317.db2.gz SFBNNEMUSVPDEL-NSHDSACASA-N 1 2 274.328 0.798 50 0 CCAALO COCCOC1CC[NH+](Cc2nncn2C)CC1 ZINC000116883952 544565281 /nfs/dbraw/zinc/56/52/81/544565281.db2.gz UDIYOBZLHXYPDX-UHFFFAOYSA-N 1 2 254.334 0.443 50 0 CCAALO Cc1nc2n(n1)C[C@H](Nc1[nH+]cnc3c1cnn3C)CC2 ZINC000071874949 279144687 /nfs/dbraw/zinc/14/46/87/279144687.db2.gz SIPCEEVTJFFQML-SECBINFHSA-N 1 2 284.327 0.690 50 0 CCAALO Cc1nc2ncnn2c(N2CC[NH+](C)CC2)c1Cl ZINC000004993531 279144829 /nfs/dbraw/zinc/14/48/29/279144829.db2.gz XTBYAWFNLWBPBQ-UHFFFAOYSA-N 1 2 266.736 0.838 50 0 CCAALO Cn1cc(C[N@@H+]2CCCN(C(=O)c3ccn[nH]3)CC2)cn1 ZINC000072279826 294234647 /nfs/dbraw/zinc/23/46/47/294234647.db2.gz OYTSIJCSAZOSKT-UHFFFAOYSA-N 1 2 288.355 0.491 50 0 CCAALO Cn1cc(C[N@H+]2CCCN(C(=O)c3ccn[nH]3)CC2)cn1 ZINC000072279826 294234649 /nfs/dbraw/zinc/23/46/49/294234649.db2.gz OYTSIJCSAZOSKT-UHFFFAOYSA-N 1 2 288.355 0.491 50 0 CCAALO Cn1cc(C[N@@H+]2CCCN(C(=O)c3cc[nH]n3)CC2)cn1 ZINC000072279826 294234651 /nfs/dbraw/zinc/23/46/51/294234651.db2.gz OYTSIJCSAZOSKT-UHFFFAOYSA-N 1 2 288.355 0.491 50 0 CCAALO Cn1cc(C[N@H+]2CCCN(C(=O)c3cc[nH]n3)CC2)cn1 ZINC000072279826 294234652 /nfs/dbraw/zinc/23/46/52/294234652.db2.gz OYTSIJCSAZOSKT-UHFFFAOYSA-N 1 2 288.355 0.491 50 0 CCAALO Cn1cnnc1[C@H]1CCCN(c2[nH+]cnc3c2cnn3C)C1 ZINC000042098430 294496818 /nfs/dbraw/zinc/49/68/18/294496818.db2.gz HZYFACGRCYKIMN-JTQLQIEISA-N 1 2 298.354 0.876 50 0 CCAALO NC(=O)[C@@H](c1ccccc1)N1CCn2cc[nH+]c2C1 ZINC000065478560 295100594 /nfs/dbraw/zinc/10/05/94/295100594.db2.gz OXUPZHZUAICFCJ-CYBMUJFWSA-N 1 2 256.309 0.925 50 0 CCAALO NC(=O)[C@H]1CCCC[N@@H+]1CC(=O)NCc1ccccc1F ZINC000008753835 303327026 /nfs/dbraw/zinc/32/70/26/303327026.db2.gz ZGKNLMMIFFSPCS-CYBMUJFWSA-N 1 2 293.342 0.782 50 0 CCAALO NC(=O)[C@H]1CCCC[N@H+]1CC(=O)NCc1ccccc1F ZINC000008753835 303327028 /nfs/dbraw/zinc/32/70/28/303327028.db2.gz ZGKNLMMIFFSPCS-CYBMUJFWSA-N 1 2 293.342 0.782 50 0 CCAALO Cc1nc(NC[C@@H]2C[N@H+](C)CCO2)c(Cl)c(=O)[nH]1 ZINC000534588922 328317000 /nfs/dbraw/zinc/31/70/00/328317000.db2.gz QHPBNWACEQJQDH-MRVPVSSYSA-N 1 2 272.736 0.887 50 0 CCAALO Cc1nc(NC[C@@H]2C[N@@H+](C)CCO2)c(Cl)c(=O)[nH]1 ZINC000534588922 328317001 /nfs/dbraw/zinc/31/70/01/328317001.db2.gz QHPBNWACEQJQDH-MRVPVSSYSA-N 1 2 272.736 0.887 50 0 CCAALO Cc1c[nH]c(CN2CC[NH+](CCC(=O)[O-])CC2)[nH+]1 ZINC000534643553 328329287 /nfs/dbraw/zinc/32/92/87/328329287.db2.gz AQWWULJQJCGJQH-UHFFFAOYSA-N 1 2 252.318 0.310 50 0 CCAALO Cc1c[nH]c([C@H](C)NC(=O)CCCn2cnnn2)[nH+]1 ZINC000534631151 328331465 /nfs/dbraw/zinc/33/14/65/328331465.db2.gz GVBCXRITUIGGAR-VIFPVBQESA-N 1 2 263.305 0.362 50 0 CCAALO C[N@@H+]1CCO[C@H](CNC(=O)c2cccc3c2CCC3=O)C1 ZINC000534668897 328346470 /nfs/dbraw/zinc/34/64/70/328346470.db2.gz LFSYFAOIHJGLIS-LLVKDONJSA-N 1 2 288.347 0.876 50 0 CCAALO C[N@H+]1CCO[C@H](CNC(=O)c2cccc3c2CCC3=O)C1 ZINC000534668897 328346471 /nfs/dbraw/zinc/34/64/71/328346471.db2.gz LFSYFAOIHJGLIS-LLVKDONJSA-N 1 2 288.347 0.876 50 0 CCAALO Cc1nnc(C[N@@H+](C)CC2(CO)CCOCC2)[nH]1 ZINC000299788951 625663067 /nfs/dbraw/zinc/66/30/67/625663067.db2.gz XMPCFAUBDXHWDP-UHFFFAOYSA-N 1 2 254.334 0.334 50 0 CCAALO Cc1nnc(C[N@H+](C)CC2(CO)CCOCC2)[nH]1 ZINC000299788951 625663070 /nfs/dbraw/zinc/66/30/70/625663070.db2.gz XMPCFAUBDXHWDP-UHFFFAOYSA-N 1 2 254.334 0.334 50 0 CCAALO COCCn1c[nH+]cc1CN(C)[C@@H](C)C(=O)N(C)C ZINC000252506596 631555900 /nfs/dbraw/zinc/55/59/00/631555900.db2.gz WBKIQXCADIHTRI-NSHDSACASA-N 1 2 268.361 0.438 50 0 CCAALO CC(C)Cn1c[nH+]cc1CN1CCC[C@@H]1C(N)=O ZINC000252484400 649826887 /nfs/dbraw/zinc/82/68/87/649826887.db2.gz 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/nfs/dbraw/zinc/69/78/96/411697896.db2.gz GWLNSOAZFBSXHX-UHFFFAOYSA-N 1 2 295.387 0.757 50 0 CCAALO O=c1nc(CN2CC[NH2+]CC2)[nH]c2ccsc21 ZINC000020268633 171125124 /nfs/dbraw/zinc/12/51/24/171125124.db2.gz YSHZFTJXLSQMPK-UHFFFAOYSA-N 1 2 250.327 0.390 50 0 CCAALO COC[C@H](C)NC(=O)CSc1nc(N)cc(C)[nH+]1 ZINC000022089804 171352591 /nfs/dbraw/zinc/35/25/91/171352591.db2.gz ZNZDTSUSXJBWSL-QMMMGPOBSA-N 1 2 270.358 0.610 50 0 CCAALO COc1ccc(COC[C@H](O)C[N@@H+]2CCNC(=O)C2)cc1 ZINC000040459119 174269041 /nfs/dbraw/zinc/26/90/41/174269041.db2.gz GIHGXKKFVBAMCL-CYBMUJFWSA-N 1 2 294.351 0.005 50 0 CCAALO COc1ccc(COC[C@H](O)C[N@H+]2CCNC(=O)C2)cc1 ZINC000040459119 174269042 /nfs/dbraw/zinc/26/90/42/174269042.db2.gz GIHGXKKFVBAMCL-CYBMUJFWSA-N 1 2 294.351 0.005 50 0 CCAALO C[C@H]1C[NH+](CCNC(=O)c2cnccn2)C[C@H](C)O1 ZINC000040489248 174290891 /nfs/dbraw/zinc/29/08/91/174290891.db2.gz YIOADNUECXVUDG-QWRGUYRKSA-N 1 2 264.329 0.316 50 0 CCAALO Cn1ccc(C(=O)NCCCn2cc[nH+]c2)cc1=O ZINC000044596804 175215204 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O=C(N[C@@H]1CCC[N@@H+](Cc2cccnc2)C1)c1nnc[nH]1 ZINC000534640901 328335961 /nfs/dbraw/zinc/33/59/61/328335961.db2.gz IICOFQVMGMTBQG-GFCCVEGCSA-N 1 2 286.339 0.594 50 0 CCAALO O=C(N[C@@H]1CCC[N@H+](Cc2cccnc2)C1)c1ncn[nH]1 ZINC000534640901 328335963 /nfs/dbraw/zinc/33/59/63/328335963.db2.gz IICOFQVMGMTBQG-GFCCVEGCSA-N 1 2 286.339 0.594 50 0 CCAALO O=C(N[C@@H]1CCC[N@@H+](Cc2cccnc2)C1)c1ncn[nH]1 ZINC000534640901 328335964 /nfs/dbraw/zinc/33/59/64/328335964.db2.gz IICOFQVMGMTBQG-GFCCVEGCSA-N 1 2 286.339 0.594 50 0 CCAALO CC(C)n1cc[nH+]c1CNC(=O)[C@H]1CCS(=O)(=O)C1 ZINC000534663931 328351453 /nfs/dbraw/zinc/35/14/53/328351453.db2.gz FVLLSWABVYCPNY-JTQLQIEISA-N 1 2 285.369 0.515 50 0 CCAALO C[C@@H]1[C@H](C)N(C(=O)[C@@H]2CCS(=O)(=O)C2)[C@@H](C)C[N@@H+]1C ZINC000585090144 545102546 /nfs/dbraw/zinc/10/25/46/545102546.db2.gz LTNXINUKHQQOPI-WHOHXGKFSA-N 1 2 288.413 0.361 50 0 CCAALO C[C@@H]1[C@H](C)N(C(=O)[C@@H]2CCS(=O)(=O)C2)[C@@H](C)C[N@H+]1C ZINC000585090144 545102547 /nfs/dbraw/zinc/10/25/47/545102547.db2.gz LTNXINUKHQQOPI-WHOHXGKFSA-N 1 2 288.413 0.361 50 0 CCAALO C[C@H](Cn1cncn1)NC(=O)C[N@H+](C)Cc1ccncc1 ZINC000223718226 524798226 /nfs/dbraw/zinc/79/82/26/524798226.db2.gz YLGQDAWQNNZZJT-GFCCVEGCSA-N 1 2 288.355 0.310 50 0 CCAALO C[C@H](Cn1cncn1)NC(=O)C[N@@H+](C)Cc1ccncc1 ZINC000223718226 524798234 /nfs/dbraw/zinc/79/82/34/524798234.db2.gz YLGQDAWQNNZZJT-GFCCVEGCSA-N 1 2 288.355 0.310 50 0 CCAALO CCc1noc(CCNC(=O)C(C)(C)[NH+]2CCOCC2)n1 ZINC000670439063 545235040 /nfs/dbraw/zinc/23/50/40/545235040.db2.gz XZKONDLDMPNQMR-UHFFFAOYSA-N 1 2 296.371 0.402 50 0 CCAALO Cc1[nH]c2c([nH+]1)CCN(C(=O)[C@H](C)Cn1cncn1)C2 ZINC000670451683 545236148 /nfs/dbraw/zinc/23/61/48/545236148.db2.gz LKLVVXQUHIVHIB-SECBINFHSA-N 1 2 274.328 0.531 50 0 CCAALO Cc1[nH]c2c([nH+]1)CN(C(=O)[C@H](C)Cn1cncn1)CC2 ZINC000670451683 545236149 /nfs/dbraw/zinc/23/61/49/545236149.db2.gz LKLVVXQUHIVHIB-SECBINFHSA-N 1 2 274.328 0.531 50 0 CCAALO CCc1nnc(C[N@H+]2C[C@H]3CCC[C@@H](C2)NC3=O)[nH]1 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CCCN(CCO)c1cc(N2CCC[C@@H](CO)C2)nc[nH+]1 ZINC000245666358 649647257 /nfs/dbraw/zinc/64/72/57/649647257.db2.gz ADSLQTSTULZUKC-CYBMUJFWSA-N 1 2 294.399 0.894 50 0 CCAALO Cc1nnc(C[NH+]2CCC3(CC2)CN(C)C(=O)CO3)o1 ZINC000823754129 821535325 /nfs/dbraw/zinc/53/53/25/821535325.db2.gz PTDYXPIPIDNCEB-UHFFFAOYSA-N 1 2 280.328 0.201 50 0 CCAALO COCn1ccnc1C[NH+]1CCC2(CC1)OCCC[C@H]2O ZINC000219594797 839587534 /nfs/dbraw/zinc/58/75/34/839587534.db2.gz IPZWOXPKQCTWKI-CYBMUJFWSA-N 1 2 295.383 0.993 50 0 CCAALO C[NH+](C)[C@H]1CCN(Cc2cccc(C(=O)[O-])[nH+]2)C[C@@H]1O ZINC000097819499 230387284 /nfs/dbraw/zinc/38/72/84/230387284.db2.gz SXTGZKRCNDAHQJ-STQMWFEESA-N 1 2 279.340 0.277 50 0 CCAALO C[C@@H](c1cccnc1)[N@H+](C)CC(=O)N1CCNC1=O ZINC000093227175 349532810 /nfs/dbraw/zinc/53/28/10/349532810.db2.gz CEUGXJWUOOAEOR-JTQLQIEISA-N 1 2 262.313 0.626 50 0 CCAALO C[C@@H](c1cccnc1)[N@@H+](C)CC(=O)N1CCNC1=O ZINC000093227175 349532813 /nfs/dbraw/zinc/53/28/13/349532813.db2.gz CEUGXJWUOOAEOR-JTQLQIEISA-N 1 2 262.313 0.626 50 0 CCAALO CCc1cc(C(=O)O[C@H](C)C[NH+]2CCOCC2)n[nH]1 ZINC000097107101 349628972 /nfs/dbraw/zinc/62/89/72/349628972.db2.gz LTDDKNZBZUJMEU-SNVBAGLBSA-N 1 2 267.329 0.850 50 0 CCAALO OCCn1ncc2c1nc[nH+]c2NCCc1ccccn1 ZINC000097200059 349633248 /nfs/dbraw/zinc/63/32/48/349633248.db2.gz PGFKIFCWLAINFW-UHFFFAOYSA-N 1 2 284.323 0.868 50 0 CCAALO C[C@@H](Nc1[nH+]cnc2c1cnn2CCO)[C@@H]1CCCO1 ZINC000097199918 349633299 /nfs/dbraw/zinc/63/32/99/349633299.db2.gz XNVQEQOFDZYHSO-KOLCDFICSA-N 1 2 277.328 0.798 50 0 CCAALO C[C@H]1CN(c2cc(NCC3CC3)nc[nH+]2)CCS1(=O)=O ZINC000097378415 349639699 /nfs/dbraw/zinc/63/96/99/349639699.db2.gz KQLBKVOAVVHYJY-JTQLQIEISA-N 1 2 296.396 0.922 50 0 CCAALO C[C@@H](C(=O)N1CCCCC1)[N@H+](C)CC(=O)N1CCOCC1 ZINC000098080689 349653117 /nfs/dbraw/zinc/65/31/17/349653117.db2.gz VGTMJVURLJGGML-ZDUSSCGKSA-N 1 2 297.399 0.178 50 0 CCAALO C[C@@H](C(=O)N1CCCCC1)[N@@H+](C)CC(=O)N1CCOCC1 ZINC000098080689 349653120 /nfs/dbraw/zinc/65/31/20/349653120.db2.gz VGTMJVURLJGGML-ZDUSSCGKSA-N 1 2 297.399 0.178 50 0 CCAALO O=C1CCCN1C[C@H](O)C[N@@H+]1CCC[C@H](c2ccn[nH]2)C1 ZINC000107321261 349737156 /nfs/dbraw/zinc/73/71/56/349737156.db2.gz UNIJUVZWDRBBKV-QWHCGFSZSA-N 1 2 292.383 0.572 50 0 CCAALO CC(C)Nc1nc(Nn2cnnc2)nc(NC(C)C)[nH+]1 ZINC000000223771 347942607 /nfs/dbraw/zinc/94/26/07/347942607.db2.gz JNXNQMJFKJBQPM-UHFFFAOYSA-N 1 2 277.336 0.979 50 0 CCAALO C[C@@H](C(=O)NC(N)=O)[NH+]1CCN(c2ccccc2F)CC1 ZINC000012550231 348019781 /nfs/dbraw/zinc/01/97/81/348019781.db2.gz ACLXNOKQAZJNHU-JTQLQIEISA-N 1 2 294.330 0.531 50 0 CCAALO O=C(NCCCn1cc[nH+]c1)c1cnn2cccnc12 ZINC000012845366 348022324 /nfs/dbraw/zinc/02/23/24/348022324.db2.gz ITJNYUDUORPFRF-UHFFFAOYSA-N 1 2 270.296 0.746 50 0 CCAALO CNC(=O)NC(=O)[C@@H](C)[NH+]1CCN(c2ccccn2)CC1 ZINC000003420630 347983066 /nfs/dbraw/zinc/98/30/66/347983066.db2.gz YLMPWKPRKKCUTL-LLVKDONJSA-N 1 2 291.355 0.048 50 0 CCAALO CS(=O)(=O)N1CC[NH+](Cc2cccs2)CC1 ZINC000019842822 348072132 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/nfs/dbraw/zinc/03/44/23/348034423.db2.gz OGAXBPZWVHVRGO-UHFFFAOYSA-N 1 2 258.329 0.976 50 0 CCAALO CN(CC(=O)NC1CC1)c1[nH+]cnc2c1cnn2C ZINC000014267015 348035874 /nfs/dbraw/zinc/03/58/74/348035874.db2.gz SDECJBZPADGDIH-UHFFFAOYSA-N 1 2 260.301 0.078 50 0 CCAALO COCCNC(=O)C[N@H+](C)[C@H](C)C(=O)NC1CCCCC1 ZINC000015572315 348042049 /nfs/dbraw/zinc/04/20/49/348042049.db2.gz KQQRKRFNNCXSOV-GFCCVEGCSA-N 1 2 299.415 0.518 50 0 CCAALO COCCNC(=O)C[N@@H+](C)[C@H](C)C(=O)NC1CCCCC1 ZINC000015572315 348042052 /nfs/dbraw/zinc/04/20/52/348042052.db2.gz KQQRKRFNNCXSOV-GFCCVEGCSA-N 1 2 299.415 0.518 50 0 CCAALO CN1CC(=O)N(C[NH+]2CCN(c3ccccc3)CC2)C1=O ZINC000023623686 348085902 /nfs/dbraw/zinc/08/59/02/348085902.db2.gz DYYILELWDJSNDI-UHFFFAOYSA-N 1 2 288.351 0.660 50 0 CCAALO CN(C)c1cc(CNC(=O)c2ccc(=O)[nH]c2)cc[nH+]1 ZINC000032830767 348139496 /nfs/dbraw/zinc/13/94/96/348139496.db2.gz PNJFCMVWBSIOAJ-UHFFFAOYSA-N 1 2 272.308 0.766 50 0 CCAALO C[C@@H]1CN(c2ccc(CNC(=O)NCCO)c[nH+]2)CCO1 ZINC000042874063 348299198 /nfs/dbraw/zinc/29/91/98/348299198.db2.gz RYJVIDXCPIGXLY-LLVKDONJSA-N 1 2 294.355 0.098 50 0 CCAALO CN(Cc1[nH]cc[nH+]1)C(=O)CNC(=O)c1ccc(F)cc1 ZINC000346380220 137283094 /nfs/dbraw/zinc/28/30/94/137283094.db2.gz CXAHNBDFRBWQDG-UHFFFAOYSA-N 1 2 290.298 0.937 50 0 CCAALO CN(CC(N)=O)c1[nH+]cnc2c1cnn2-c1ccccc1 ZINC000043272318 348306071 /nfs/dbraw/zinc/30/60/71/348306071.db2.gz FQZOLWYBKLVRLZ-UHFFFAOYSA-N 1 2 282.307 0.737 50 0 CCAALO CC(=O)NCC1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000052314474 348508671 /nfs/dbraw/zinc/50/86/71/348508671.db2.gz IMIGWVPMOMHGSZ-UHFFFAOYSA-N 1 2 288.355 0.716 50 0 CCAALO Cc1noc(C[NH+]2CCC(c3ccnn3CCO)CC2)n1 ZINC000058289738 348624357 /nfs/dbraw/zinc/62/43/57/348624357.db2.gz QPTCGZIGBRXQTO-UHFFFAOYSA-N 1 2 291.355 0.946 50 0 CCAALO COC(=O)[C@H]1C[C@@H](O)CC[N@@H+]1Cc1cccc2nonc21 ZINC000065396960 348713771 /nfs/dbraw/zinc/71/37/71/348713771.db2.gz ANAKHYTZIVIYMT-CMPLNLGQSA-N 1 2 291.307 0.721 50 0 CCAALO COC(=O)[C@H]1C[C@@H](O)CC[N@H+]1Cc1cccc2nonc21 ZINC000065396960 348713772 /nfs/dbraw/zinc/71/37/72/348713772.db2.gz ANAKHYTZIVIYMT-CMPLNLGQSA-N 1 2 291.307 0.721 50 0 CCAALO CN(CCn1cccn1)c1cc(NC2CC2)[nH+]c(N)n1 ZINC000065419184 348715579 /nfs/dbraw/zinc/71/55/79/348715579.db2.gz JEPJWRSEAWGQTG-UHFFFAOYSA-N 1 2 273.344 0.966 50 0 CCAALO CN(CCn1cccn1)c1cc(NC2CC2)nc(N)[nH+]1 ZINC000065419184 348715582 /nfs/dbraw/zinc/71/55/82/348715582.db2.gz JEPJWRSEAWGQTG-UHFFFAOYSA-N 1 2 273.344 0.966 50 0 CCAALO NC(=O)c1ccc(N2CC[NH+](Cc3cncnc3)CC2)nc1 ZINC000065461158 348717474 /nfs/dbraw/zinc/71/74/74/348717474.db2.gz MWWZSGYHCFADHU-UHFFFAOYSA-N 1 2 298.350 0.293 50 0 CCAALO COCC(=O)N1CCCN(Cc2[nH]cc[nH+]2)CC1 ZINC000065376041 348711728 /nfs/dbraw/zinc/71/17/28/348711728.db2.gz VJEPWZMUFQGWDV-UHFFFAOYSA-N 1 2 252.318 0.090 50 0 CCAALO COCCc1noc(C[NH2+][C@@H](C)Cn2cccn2)n1 ZINC000069370357 348842737 /nfs/dbraw/zinc/84/27/37/348842737.db2.gz NRNMIUSKGKGPPT-JTQLQIEISA-N 1 2 265.317 0.633 50 0 CCAALO CCc1noc(C[N@@H+]2CCC[C@H]2Cn2cncn2)n1 ZINC000069512652 348850265 /nfs/dbraw/zinc/85/02/65/348850265.db2.gz RVWKDWSMHZSBGJ-JTQLQIEISA-N 1 2 262.317 0.888 50 0 CCAALO CCc1noc(C[N@H+]2CCC[C@H]2Cn2cncn2)n1 ZINC000069512652 348850267 /nfs/dbraw/zinc/85/02/67/348850267.db2.gz RVWKDWSMHZSBGJ-JTQLQIEISA-N 1 2 262.317 0.888 50 0 CCAALO CCc1nc(CN2CCC[C@H]([NH2+][C@@H]3CCOC3=O)C2)no1 ZINC000069699851 348857621 /nfs/dbraw/zinc/85/76/21/348857621.db2.gz QHCAUIFSOPLMNG-WDEREUQCSA-N 1 2 294.355 0.502 50 0 CCAALO CC[C@H](O)C[NH+]1CCN(C(=O)c2cc(C)no2)CC1 ZINC000070008649 348868967 /nfs/dbraw/zinc/86/89/67/348868967.db2.gz HNVCYXKVLSWDJO-NSHDSACASA-N 1 2 267.329 0.512 50 0 CCAALO Cn1nc2c(cc1=O)C[N@@H+](CC(=O)Nc1cccnc1)CC2 ZINC000072302344 348921135 /nfs/dbraw/zinc/92/11/35/348921135.db2.gz OCIGTNUOQHUVON-UHFFFAOYSA-N 1 2 299.334 0.172 50 0 CCAALO Cn1nc2c(cc1=O)C[N@H+](CC(=O)Nc1cccnc1)CC2 ZINC000072302344 348921140 /nfs/dbraw/zinc/92/11/40/348921140.db2.gz OCIGTNUOQHUVON-UHFFFAOYSA-N 1 2 299.334 0.172 50 0 CCAALO CC(C)S(=O)(=O)N1CC[NH+](CCn2cccn2)CC1 ZINC000075156485 349024377 /nfs/dbraw/zinc/02/43/77/349024377.db2.gz GTKYFPWKFSRAHC-UHFFFAOYSA-N 1 2 286.401 0.239 50 0 CCAALO Cc1nnc([C@@H]2C[N@H+](CCCc3cnn(C)c3)CCO2)[nH]1 ZINC000076048374 349065097 /nfs/dbraw/zinc/06/50/97/349065097.db2.gz MLYNBUQMMLXDNL-ZDUSSCGKSA-N 1 2 290.371 0.853 50 0 CCAALO Cc1nnc([C@@H]2C[N@@H+](CCCc3cnn(C)c3)CCO2)[nH]1 ZINC000076048374 349065102 /nfs/dbraw/zinc/06/51/02/349065102.db2.gz MLYNBUQMMLXDNL-ZDUSSCGKSA-N 1 2 290.371 0.853 50 0 CCAALO Cc1nc([C@@H]2C[N@H+](CCCc3cnn(C)c3)CCO2)n[nH]1 ZINC000076048374 349065104 /nfs/dbraw/zinc/06/51/04/349065104.db2.gz MLYNBUQMMLXDNL-ZDUSSCGKSA-N 1 2 290.371 0.853 50 0 CCAALO Cc1nc([C@@H]2C[N@@H+](CCCc3cnn(C)c3)CCO2)n[nH]1 ZINC000076048374 349065108 /nfs/dbraw/zinc/06/51/08/349065108.db2.gz MLYNBUQMMLXDNL-ZDUSSCGKSA-N 1 2 290.371 0.853 50 0 CCAALO COC[C@](C)(NC(=O)[C@H]1C[N@H+](C)CCO1)c1ccccc1 ZINC000079972804 349196755 /nfs/dbraw/zinc/19/67/55/349196755.db2.gz KIBXWKAREMFJJC-ZBFHGGJFSA-N 1 2 292.379 0.995 50 0 CCAALO COC[C@](C)(NC(=O)[C@H]1C[N@@H+](C)CCO1)c1ccccc1 ZINC000079972804 349196757 /nfs/dbraw/zinc/19/67/57/349196757.db2.gz KIBXWKAREMFJJC-ZBFHGGJFSA-N 1 2 292.379 0.995 50 0 CCAALO CC(C)(CNC(=O)N1CCCC1)[NH+]1CCOCC1 ZINC000089761753 349407144 /nfs/dbraw/zinc/40/71/44/349407144.db2.gz GJGNDXZEHLIEQC-UHFFFAOYSA-N 1 2 255.362 0.903 50 0 CCAALO C[C@H](Cn1cc[nH+]c1)NC(=O)NC[C@@H](C)N1CCOCC1 ZINC000089900906 349411128 /nfs/dbraw/zinc/41/11/28/349411128.db2.gz BRPGULQVYFJQBC-CHWSQXEVSA-N 1 2 295.387 0.292 50 0 CCAALO Cc1nnc(N2CCN(Cc3[nH+]ccn3C)CC2)o1 ZINC000091656430 180217668 /nfs/dbraw/zinc/21/76/68/180217668.db2.gz BUAHBXWAOBEFNW-UHFFFAOYSA-N 1 2 262.317 0.434 50 0 CCAALO O=C(CCCn1cc[nH+]c1)N1CCC2(CC1)[C@H](O)C[C@@H]2O ZINC000091694769 180228778 /nfs/dbraw/zinc/22/87/78/180228778.db2.gz IEHZGFPVVWOCTL-BETUJISGSA-N 1 2 293.367 0.398 50 0 CCAALO CC(C)Cn1cc[nH+]c1CN1C(=O)CN(C)C1=O ZINC000170592647 350846930 /nfs/dbraw/zinc/84/69/30/350846930.db2.gz ZYGZZGNHHZFAJC-UHFFFAOYSA-N 1 2 250.302 0.933 50 0 CCAALO CN(C)c1cc(-c2ccccc2C(N)=O)[nH+]c(N)n1 ZINC000215718397 351937434 /nfs/dbraw/zinc/93/74/34/351937434.db2.gz PGLBMOWNYXJOCS-UHFFFAOYSA-N 1 2 257.297 0.891 50 0 CCAALO CCO[C@H]1C[N@H+](Cc2cc(C(C)=O)cn2C)C[C@@H]1O ZINC000218993709 351964293 /nfs/dbraw/zinc/96/42/93/351964293.db2.gz SHEMMKVPVZQBKT-KBPBESRZSA-N 1 2 266.341 0.809 50 0 CCAALO CCO[C@H]1C[N@@H+](Cc2cc(C(C)=O)cn2C)C[C@@H]1O ZINC000218993709 351964295 /nfs/dbraw/zinc/96/42/95/351964295.db2.gz SHEMMKVPVZQBKT-KBPBESRZSA-N 1 2 266.341 0.809 50 0 CCAALO CN(C)C(=O)NCC(=O)N(C)CCCc1[nH+]ccn1C ZINC000223912437 351992422 /nfs/dbraw/zinc/99/24/22/351992422.db2.gz RVTGIKIOXYAEFT-UHFFFAOYSA-N 1 2 281.360 0.082 50 0 CCAALO C[C@@H](C(=O)N1C[C@@H](C)O[C@H](C)C1)N1CCn2cc[nH+]c2C1 ZINC000225347789 352002434 /nfs/dbraw/zinc/00/24/34/352002434.db2.gz HOPCINRXSASOKR-UPJWGTAASA-N 1 2 292.383 0.723 50 0 CCAALO C[C@H]1C[N@H+](CC(=O)Nc2ccc(C(N)=O)cc2)CCCO1 ZINC000244795959 352313103 /nfs/dbraw/zinc/31/31/03/352313103.db2.gz RQHSEMHWOOUHIW-NSHDSACASA-N 1 2 291.351 0.835 50 0 CCAALO C[C@H]1C[N@@H+](CC(=O)Nc2ccc(C(N)=O)cc2)CCCO1 ZINC000244795959 352313107 /nfs/dbraw/zinc/31/31/07/352313107.db2.gz RQHSEMHWOOUHIW-NSHDSACASA-N 1 2 291.351 0.835 50 0 CCAALO COc1cccc(C[N@@H+]2CC[C@H]3OCC(=O)N[C@@H]3C2)c1F ZINC000253397300 352533049 /nfs/dbraw/zinc/53/30/49/352533049.db2.gz UYFAVQOEYPYGJN-VXGBXAGGSA-N 1 2 294.326 0.924 50 0 CCAALO COc1cccc(C[N@H+]2CC[C@H]3OCC(=O)N[C@@H]3C2)c1F ZINC000253397300 352533052 /nfs/dbraw/zinc/53/30/52/352533052.db2.gz UYFAVQOEYPYGJN-VXGBXAGGSA-N 1 2 294.326 0.924 50 0 CCAALO C[C@@H]1C[N@@H+](CC(=O)NCCc2csc(N)n2)C[C@H](C)O1 ZINC000299784906 354051680 /nfs/dbraw/zinc/05/16/80/354051680.db2.gz PTICNDFDQCXULW-AOOOYVTPSA-N 1 2 298.412 0.493 50 0 CCAALO C[C@@H]1C[N@H+](CC(=O)NCCc2csc(N)n2)C[C@H](C)O1 ZINC000299784906 354051683 /nfs/dbraw/zinc/05/16/83/354051683.db2.gz PTICNDFDQCXULW-AOOOYVTPSA-N 1 2 298.412 0.493 50 0 CCAALO COC(=O)[C@@H]1C[C@H](NC(=O)c2cccc(F)c2)C[NH2+]1 ZINC000299789747 354052660 /nfs/dbraw/zinc/05/26/60/354052660.db2.gz AFKDOBBZNAHHLB-QWRGUYRKSA-N 1 2 266.272 0.459 50 0 CCAALO C[N@H+](Cc1nnnn1CC(F)(F)F)C1(CO)CC1 ZINC000331531338 354599683 /nfs/dbraw/zinc/59/96/83/354599683.db2.gz SJNRMWWVCMNIPB-UHFFFAOYSA-N 1 2 265.239 0.192 50 0 CCAALO C[N@@H+](Cc1nnnn1CC(F)(F)F)C1(CO)CC1 ZINC000331531338 354599685 /nfs/dbraw/zinc/59/96/85/354599685.db2.gz SJNRMWWVCMNIPB-UHFFFAOYSA-N 1 2 265.239 0.192 50 0 CCAALO C[C@H](C(=O)N(C)CCC1(O)CCCC1)[NH+]1CCN(C)CC1 ZINC000584885761 359225555 /nfs/dbraw/zinc/22/55/55/359225555.db2.gz XWXBESQRYKOXAD-CQSZACIVSA-N 1 2 297.443 0.776 50 0 CCAALO C[C@@H](CO)NC(=O)NCCc1cn2ccccc2[nH+]1 ZINC000044953931 184562077 /nfs/dbraw/zinc/56/20/77/184562077.db2.gz XTXLSNJGJOKKJU-JTQLQIEISA-N 1 2 262.313 0.557 50 0 CCAALO O[C@H](COc1ccccc1F)C[NH+]1CCOCC1 ZINC000023058327 388800323 /nfs/dbraw/zinc/80/03/23/388800323.db2.gz YGGKUSQBICCIDE-NSHDSACASA-N 1 2 255.289 0.898 50 0 CCAALO NC(=O)NC(=O)CC[N@@H+]1CCO[C@H](c2ccc(F)cc2)C1 ZINC000023186491 388801217 /nfs/dbraw/zinc/80/12/17/388801217.db2.gz DTIZMHANNNQGQQ-LBPRGKRZSA-N 1 2 295.314 0.784 50 0 CCAALO NC(=O)NC(=O)CC[N@H+]1CCO[C@H](c2ccc(F)cc2)C1 ZINC000023186491 388801223 /nfs/dbraw/zinc/80/12/23/388801223.db2.gz DTIZMHANNNQGQQ-LBPRGKRZSA-N 1 2 295.314 0.784 50 0 CCAALO CCCCn1nnnc1C[NH+]1CCC(C(=O)NC)CC1 ZINC000024838291 388810442 /nfs/dbraw/zinc/81/04/42/388810442.db2.gz DAUGQDGVKFSCRJ-UHFFFAOYSA-N 1 2 280.376 0.431 50 0 CCAALO O=C([C@H]1COCCO1)N1CC[NH+](Cc2cccnc2)CC1 ZINC000047953951 388884693 /nfs/dbraw/zinc/88/46/93/388884693.db2.gz FAAAALLZLBTXSG-CQSZACIVSA-N 1 2 291.351 0.141 50 0 CCAALO C[C@H](c1ccccc1F)[NH+]1CCN(CC(N)=O)CC1 ZINC000051502614 388926247 /nfs/dbraw/zinc/92/62/47/388926247.db2.gz BLZQNVWTLGUXQG-LLVKDONJSA-N 1 2 265.332 0.990 50 0 CCAALO Cc1cc(CNC(=O)CN2CCN(C)C2=O)c[nH+]c1C ZINC000426477733 389668385 /nfs/dbraw/zinc/66/83/85/389668385.db2.gz LISQLJHIXHUQBJ-UHFFFAOYSA-N 1 2 276.340 0.682 50 0 CCAALO CCN1C[C@@H](C(=O)NCC2(Cn3cc[nH+]c3)CC2)CC1=O ZINC000095369854 184955944 /nfs/dbraw/zinc/95/59/44/184955944.db2.gz QAYXYCSACOGPHS-LBPRGKRZSA-N 1 2 290.367 0.648 50 0 CCAALO CCOCCN1CC[NH+]([C@@H](C)C(=O)N2CCCC2)CC1 ZINC000069658375 286090251 /nfs/dbraw/zinc/09/02/51/286090251.db2.gz GJOMOCZCGIBFNL-AWEZNQCLSA-N 1 2 283.416 0.651 50 0 CCAALO O=C(NCCc1cn2ccccc2[nH+]1)c1ccc(=O)[nH]n1 ZINC000007996995 170313215 /nfs/dbraw/zinc/31/32/15/170313215.db2.gz FVQZDHCTYLDPOY-UHFFFAOYSA-N 1 2 283.291 0.390 50 0 CCAALO O=C1C[N@H+](Cc2ccc(-n3cccn3)cc2)CCN1 ZINC000009049826 170362167 /nfs/dbraw/zinc/36/21/67/170362167.db2.gz KSIPOWWMRIOFIL-UHFFFAOYSA-N 1 2 256.309 0.804 50 0 CCAALO O=C1C[N@@H+](Cc2ccc(-n3cccn3)cc2)CCN1 ZINC000009049826 170362169 /nfs/dbraw/zinc/36/21/69/170362169.db2.gz KSIPOWWMRIOFIL-UHFFFAOYSA-N 1 2 256.309 0.804 50 0 CCAALO O=c1n2ccccc2nn1C[N@H+](C[C@H]1CCOC1)C1CC1 ZINC000044979247 411635995 /nfs/dbraw/zinc/63/59/95/411635995.db2.gz QDWMBGASYAHFDF-GFCCVEGCSA-N 1 2 288.351 0.954 50 0 CCAALO O=c1n2ccccc2nn1C[N@@H+](C[C@H]1CCOC1)C1CC1 ZINC000044979247 411635999 /nfs/dbraw/zinc/63/59/99/411635999.db2.gz QDWMBGASYAHFDF-GFCCVEGCSA-N 1 2 288.351 0.954 50 0 CCAALO CCOc1ccc(C(=O)N[C@H](C)C[NH+]2CCOCC2)cn1 ZINC000045060086 411636351 /nfs/dbraw/zinc/63/63/51/411636351.db2.gz WAUOGYYUXKBVIC-GFCCVEGCSA-N 1 2 293.367 0.931 50 0 CCAALO CC(=O)NCC1CC[NH+](Cc2nnc(C)o2)CC1 ZINC000047771921 411651450 /nfs/dbraw/zinc/65/14/50/411651450.db2.gz GEZZERWMSVOXGI-UHFFFAOYSA-N 1 2 252.318 0.726 50 0 CCAALO CC(=O)N1CCN(C(=O)N[C@H](C)Cn2cc[nH+]c2)CC1 ZINC000049153625 411670317 /nfs/dbraw/zinc/67/03/17/411670317.db2.gz YNFMBZWDFZTRLI-LLVKDONJSA-N 1 2 279.344 0.145 50 0 CCAALO Cc1nc(N2CCN(Cc3nc[nH]n3)CC2)cc[nH+]1 ZINC000651456107 411879065 /nfs/dbraw/zinc/87/90/65/411879065.db2.gz KPBSWTAGKISHEP-UHFFFAOYSA-N 1 2 259.317 0.225 50 0 CCAALO CN(C)c1ccc(C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000020215680 171078215 /nfs/dbraw/zinc/07/82/15/171078215.db2.gz SSDJUSPLMVWTPE-UHFFFAOYSA-N 1 2 277.368 0.815 50 0 CCAALO CN(Cc1[nH+]ccn1C)C(=O)C(C)(C)S(=O)(=O)C1CC1 ZINC000284622513 196097802 /nfs/dbraw/zinc/09/78/02/196097802.db2.gz VQTJZJZMURICCC-UHFFFAOYSA-N 1 2 299.396 0.734 50 0 CCAALO NC(=O)CN1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000020437232 171202500 /nfs/dbraw/zinc/20/25/00/171202500.db2.gz DNMKWMYTWBVWLJ-UHFFFAOYSA-N 1 2 267.760 0.943 50 0 CCAALO NC(=O)C[NH+]1CCN(Cc2cccc(Cl)c2)CC1 ZINC000020437232 171202503 /nfs/dbraw/zinc/20/25/03/171202503.db2.gz DNMKWMYTWBVWLJ-UHFFFAOYSA-N 1 2 267.760 0.943 50 0 CCAALO C[C@@H](OCc1ccccc1)C(=O)N1CC[NH+](CCO)CC1 ZINC000035233891 172073629 /nfs/dbraw/zinc/07/36/29/172073629.db2.gz XUJICKQSPSCSNM-CQSZACIVSA-N 1 2 292.379 0.728 50 0 CCAALO Cc1ccc(N)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000035360895 172152710 /nfs/dbraw/zinc/15/27/10/172152710.db2.gz FBWITAIJNUNJJD-UHFFFAOYSA-N 1 2 269.370 0.513 50 0 CCAALO CN(C)c1ncc(C[N@@H+]2CCN(C)[C@@H](CCO)C2)s1 ZINC000039557859 174170165 /nfs/dbraw/zinc/17/01/65/174170165.db2.gz KDCFQULAFKWGSX-NSHDSACASA-N 1 2 284.429 0.708 50 0 CCAALO CN(C)c1ncc(C[N@H+]2CCN(C)[C@@H](CCO)C2)s1 ZINC000039557859 174170168 /nfs/dbraw/zinc/17/01/68/174170168.db2.gz KDCFQULAFKWGSX-NSHDSACASA-N 1 2 284.429 0.708 50 0 CCAALO COc1ccc(OCC[NH+]2CCN(CCO)CC2)cc1 ZINC000040460802 174270007 /nfs/dbraw/zinc/27/00/07/174270007.db2.gz SITZPHODMLHUPV-UHFFFAOYSA-N 1 2 280.368 0.684 50 0 CCAALO CC[NH+]1CCN(C(=O)c2nc(-c3cnccn3)no2)CC1 ZINC000044122340 175143219 /nfs/dbraw/zinc/14/32/19/175143219.db2.gz KRCKQTWUJWPXOJ-UHFFFAOYSA-N 1 2 288.311 0.304 50 0 CCAALO CCC(CC)C(=O)NCC[NH+]1CCN(C(=O)OC)CC1 ZINC000044227053 175155215 /nfs/dbraw/zinc/15/52/15/175155215.db2.gz FJHSOBWPIICHCW-UHFFFAOYSA-N 1 2 285.388 0.923 50 0 CCAALO C[C@@H]1CN(C(=O)C[NH+]2C[C@@H](C)O[C@H](C)C2)CCO1 ZINC000044892705 175273165 /nfs/dbraw/zinc/27/31/65/175273165.db2.gz HPJJNTPSHMOVDS-IJLUTSLNSA-N 1 2 256.346 0.343 50 0 CCAALO O=C(NC[C@@H]([C@H]1CCOC1)[NH+]1CCOCC1)c1ccoc1 ZINC000044911353 175275678 /nfs/dbraw/zinc/27/56/78/175275678.db2.gz REKIFYFXEVMITM-JSGCOSHPSA-N 1 2 294.351 0.747 50 0 CCAALO C[C@H](C(=O)NC(C)(C)C)[NH+]1CCN(c2cnccn2)CC1 ZINC000058007378 175605540 /nfs/dbraw/zinc/60/55/40/175605540.db2.gz UHQUYTVHMCHBRZ-GFCCVEGCSA-N 1 2 291.399 0.902 50 0 CCAALO CC[C@@H](O)C[NH+]1CCN(C(=O)c2cc(C)no2)CC1 ZINC000070008652 175866996 /nfs/dbraw/zinc/86/69/96/175866996.db2.gz HNVCYXKVLSWDJO-LLVKDONJSA-N 1 2 267.329 0.512 50 0 CCAALO CC[NH+](CC)CC(=O)NCCS(=O)(=O)C(C)(C)C ZINC000071904050 176295010 /nfs/dbraw/zinc/29/50/10/176295010.db2.gz IVYKRSOHCCUIPH-UHFFFAOYSA-N 1 2 278.418 0.658 50 0 CCAALO COC(=O)c1coc(C[N@@H+]2CCC[C@](O)(CO)CC2)n1 ZINC000072169696 176332190 /nfs/dbraw/zinc/33/21/90/176332190.db2.gz UACKXFRISQYHRV-CYBMUJFWSA-N 1 2 284.312 0.171 50 0 CCAALO COC(=O)c1coc(C[N@H+]2CCC[C@](O)(CO)CC2)n1 ZINC000072169696 176332191 /nfs/dbraw/zinc/33/21/91/176332191.db2.gz UACKXFRISQYHRV-CYBMUJFWSA-N 1 2 284.312 0.171 50 0 CCAALO CN(C)c1ccc(C(=O)N[C@H]2CCc3[nH+]ccn3C2)nn1 ZINC000072242386 176349397 /nfs/dbraw/zinc/34/93/97/176349397.db2.gz XGTAVXRTIKGHRU-JTQLQIEISA-N 1 2 286.339 0.484 50 0 CCAALO Cc1nc([C@@H]2CCC[N@@H+]2CCCS(N)(=O)=O)no1 ZINC000072273959 176355597 /nfs/dbraw/zinc/35/55/97/176355597.db2.gz PQFXOVXQNRMMAK-VIFPVBQESA-N 1 2 274.346 0.194 50 0 CCAALO Cc1nc([C@@H]2CCC[N@H+]2CCCS(N)(=O)=O)no1 ZINC000072273959 176355598 /nfs/dbraw/zinc/35/55/98/176355598.db2.gz PQFXOVXQNRMMAK-VIFPVBQESA-N 1 2 274.346 0.194 50 0 CCAALO Cc1cc(N)n(CC(=O)N2CCC[C@H](c3[nH]cc[nH+]3)C2)n1 ZINC000077407784 177264177 /nfs/dbraw/zinc/26/41/77/177264177.db2.gz OSSMGNIGFXAQES-NSHDSACASA-N 1 2 288.355 0.903 50 0 CCAALO CCc1[nH+]c(C)ccc1OCC(=O)N1CCOC[C@@H](O)C1 ZINC000077470812 177272080 /nfs/dbraw/zinc/27/20/80/177272080.db2.gz IGLATOIHOCEMFT-LBPRGKRZSA-N 1 2 294.351 0.551 50 0 CCAALO CC(=O)N1[C@@H]([NH2+]CC(N)=O)C[C@H](C)N1c1ccccc1 ZINC000057254382 278075074 /nfs/dbraw/zinc/07/50/74/278075074.db2.gz XIKFHJBQBYLPKB-IINYFYTJSA-N 1 2 276.340 0.450 50 0 CCAALO Cn1ccnc1[C@@H]1C[NH2+]CCN1S(=O)(=O)c1ccco1 ZINC000253415945 279377479 /nfs/dbraw/zinc/37/74/79/279377479.db2.gz DXZLNDNKHLBFII-JTQLQIEISA-N 1 2 296.352 0.348 50 0 CCAALO Cn1cc(C(=O)N2CC[NH+](C)CC2)c(C(F)(F)F)n1 ZINC000020218986 294211015 /nfs/dbraw/zinc/21/10/15/294211015.db2.gz KHWQCABZXZNMAD-UHFFFAOYSA-N 1 2 276.262 0.827 50 0 CCAALO CCCn1cc[nH+]c1CNS(=O)(=O)N1CCCC1 ZINC000534576776 328310201 /nfs/dbraw/zinc/31/02/01/328310201.db2.gz XQYQQBOTGUNYEN-UHFFFAOYSA-N 1 2 272.374 0.723 50 0 CCAALO O=S(=O)(NCC1(Cn2cc[nH+]c2)CC1)c1cn[nH]c1 ZINC000534584528 328314754 /nfs/dbraw/zinc/31/47/54/328314754.db2.gz KUKXHHLTXXHZID-UHFFFAOYSA-N 1 2 281.341 0.365 50 0 CCAALO CCC[C@@H](NC(=O)N1CCNC(=O)CC1)c1[nH+]ccn1C ZINC000534652387 328337991 /nfs/dbraw/zinc/33/79/91/328337991.db2.gz OFAQXUXUAKDGQW-LLVKDONJSA-N 1 2 293.371 0.793 50 0 CCAALO Cc1[nH][nH]c(=O)c1CC(=O)NCC1(Cn2cc[nH+]c2)CC1 ZINC000534668525 328346430 /nfs/dbraw/zinc/34/64/30/328346430.db2.gz QGRQPJDQRLGLPI-UHFFFAOYSA-N 1 2 289.339 0.759 50 0 CCAALO CCC(=O)N1CCC[C@H]1C(=O)NCCc1[nH]cc[nH+]1 ZINC000534663961 328351369 /nfs/dbraw/zinc/35/13/69/328351369.db2.gz KZCSJKOPNLWHQE-JTQLQIEISA-N 1 2 264.329 0.469 50 0 CCAALO CS(=O)(=O)N1CC[NH+](Cc2ccc3c[nH]nc3c2)CC1 ZINC000179784496 335518165 /nfs/dbraw/zinc/51/81/65/335518165.db2.gz NSLQYYDUOHSWEV-UHFFFAOYSA-N 1 2 294.380 0.640 50 0 CCAALO COC(=O)N[C@H](C)C(=O)NCC1(Cn2cc[nH+]c2)CC1 ZINC000220678249 534180191 /nfs/dbraw/zinc/18/01/91/534180191.db2.gz NSQLFRMZXYSJKQ-SNVBAGLBSA-N 1 2 280.328 0.524 50 0 CCAALO O=C(Nc1cnc2n1CCCC2)[C@@H]1COCC[NH2+]1 ZINC000067641934 527477532 /nfs/dbraw/zinc/47/75/32/527477532.db2.gz RBEBFSJEPAKJDB-VIFPVBQESA-N 1 2 250.302 0.146 50 0 CCAALO CCN(CC[NH+]1CCOCC1)C(=O)Cc1cccnc1 ZINC000952970338 615047375 /nfs/dbraw/zinc/04/73/75/615047375.db2.gz RDOUEPKFDDRDRQ-UHFFFAOYSA-N 1 2 277.368 0.805 50 0 CCAALO Cn1[nH]cc2nc(C(C)(C)C[NH+]3CCOCC3)nc1-2 ZINC000019638187 623913265 /nfs/dbraw/zinc/91/32/65/623913265.db2.gz CFWCMGNYRDSZTD-UHFFFAOYSA-N 1 2 263.345 0.906 50 0 CCAALO CCn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CC[C@H](O)C2 ZINC000823597290 821522943 /nfs/dbraw/zinc/52/29/43/821522943.db2.gz YKXSGVLURVLKSM-NSHDSACASA-N 1 2 292.383 0.140 50 0 CCAALO Cc1ccc(C(=O)[O-])c(NC2CC[NH+](CC(N)=O)CC2)[nH+]1 ZINC000826838853 821674385 /nfs/dbraw/zinc/67/43/85/821674385.db2.gz WMOBTRZKNJHXNB-UHFFFAOYSA-N 1 2 292.339 0.450 50 0 CCAALO O=C(CCN1CCCCCC1=O)NCCc1c[nH]c[nH+]1 ZINC000827819941 821696508 /nfs/dbraw/zinc/69/65/08/821696508.db2.gz JLTJVZXKTSTZOG-UHFFFAOYSA-N 1 2 278.356 0.861 50 0 CCAALO O=C(CCN1CCCCCC1=O)NCCc1c[nH+]c[nH]1 ZINC000827819941 821696512 /nfs/dbraw/zinc/69/65/12/821696512.db2.gz JLTJVZXKTSTZOG-UHFFFAOYSA-N 1 2 278.356 0.861 50 0 CCAALO O[C@H]1CCN(c2cc[nH+]c(N3CCn4cncc4C3)n2)C1 ZINC000072148206 854028301 /nfs/dbraw/zinc/02/83/01/854028301.db2.gz DPSVXNZRVQUGAE-LBPRGKRZSA-N 1 2 286.339 0.264 50 0 CCAALO COC[C@H](NC(=O)Cn1cc[nH+]c1)c1ccccn1 ZINC000219832311 230396971 /nfs/dbraw/zinc/39/69/71/230396971.db2.gz DZEZLTJOBMFLAL-LBPRGKRZSA-N 1 2 260.297 0.782 50 0 CCAALO COCCn1c[nH+]cc1CNC(=O)c1ccc[nH]c1=O ZINC000220030224 230397222 /nfs/dbraw/zinc/39/72/22/230397222.db2.gz YQKGPFZEPLQVGP-UHFFFAOYSA-N 1 2 276.296 0.560 50 0 CCAALO CC(=O)N[C@@H]1CCC[N@@H+]([C@H](C(N)=O)c2ccc(F)cc2)C1 ZINC000095952524 185041355 /nfs/dbraw/zinc/04/13/55/185041355.db2.gz ZEAJEMZCYHCQEC-KGLIPLIRSA-N 1 2 293.342 0.953 50 0 CCAALO CC(=O)N[C@@H]1CCC[N@H+]([C@H](C(N)=O)c2ccc(F)cc2)C1 ZINC000095952524 185041356 /nfs/dbraw/zinc/04/13/56/185041356.db2.gz ZEAJEMZCYHCQEC-KGLIPLIRSA-N 1 2 293.342 0.953 50 0 CCAALO CCc1nn(C)cc1C[NH+]1CCN(C(=O)OC)CC1 ZINC000095986589 185056136 /nfs/dbraw/zinc/05/61/36/185056136.db2.gz JQETUEQUZLZVNE-UHFFFAOYSA-N 1 2 266.345 0.867 50 0 CCAALO COC(=O)[C@@H](C(C)C)[NH+]1CCN(Cc2ccon2)CC1 ZINC000096012964 185065477 /nfs/dbraw/zinc/06/54/77/185065477.db2.gz RMLFNAQVZHNTNH-CYBMUJFWSA-N 1 2 281.356 0.990 50 0 CCAALO CC(=O)N1CCC[C@@H](c2nnc(Cn3cc[nH+]c3)n2C)C1 ZINC000095390324 349606194 /nfs/dbraw/zinc/60/61/94/349606194.db2.gz BXUAQUBPQXFTAQ-GFCCVEGCSA-N 1 2 288.355 0.786 50 0 CCAALO CC(=O)N1CCC[C@H](c2nnc(Cn3cc[nH+]c3)n2C)C1 ZINC000095390323 349606335 /nfs/dbraw/zinc/60/63/35/349606335.db2.gz BXUAQUBPQXFTAQ-LBPRGKRZSA-N 1 2 288.355 0.786 50 0 CCAALO CO[C@H](C)C(=O)N(C[C@@H]1C[N@H+](C)CCO1)c1nccs1 ZINC000095402084 349608437 /nfs/dbraw/zinc/60/84/37/349608437.db2.gz BNPHETLTYFCYRX-MNOVXSKESA-N 1 2 299.396 0.842 50 0 CCAALO CO[C@H](C)C(=O)N(C[C@@H]1C[N@@H+](C)CCO1)c1nccs1 ZINC000095402084 349608440 /nfs/dbraw/zinc/60/84/40/349608440.db2.gz BNPHETLTYFCYRX-MNOVXSKESA-N 1 2 299.396 0.842 50 0 CCAALO Cc1nc(NC[C@@H](O)C[NH+]2CCOCC2)sc1C ZINC000095428389 349609907 /nfs/dbraw/zinc/60/99/07/349609907.db2.gz AXAKWWARPUQMNX-LLVKDONJSA-N 1 2 271.386 0.865 50 0 CCAALO CN(Cc1cnn(C)c1)c1[nH+]cnc2c1cnn2CCO ZINC000097200310 349634056 /nfs/dbraw/zinc/63/40/56/349634056.db2.gz UXHXKLJUEGFOKU-UHFFFAOYSA-N 1 2 287.327 0.189 50 0 CCAALO CCNC(=O)N1CC[NH+](C[C@H](O)c2ccco2)CC1 ZINC000085466865 179072756 /nfs/dbraw/zinc/07/27/56/179072756.db2.gz WJAJETYNHILORC-NSHDSACASA-N 1 2 267.329 0.660 50 0 CCAALO COc1ccc(NC(=O)C[C@@H]2[NH2+]CCNC2=O)cc1 ZINC000000119774 347939799 /nfs/dbraw/zinc/93/97/99/347939799.db2.gz WXLGTYMNLIKNCZ-NSHDSACASA-N 1 2 263.297 0.112 50 0 CCAALO Cn1ncc2c1nc[nH+]c2NCC(=O)NC(C)(C)C ZINC000012928940 348023334 /nfs/dbraw/zinc/02/33/34/348023334.db2.gz LYJHIWABCOATGG-UHFFFAOYSA-N 1 2 262.317 0.690 50 0 CCAALO O=S(=O)(NCCC[NH+]1CCOCC1)c1ccccc1 ZINC000019596468 348066016 /nfs/dbraw/zinc/06/60/16/348066016.db2.gz VCFORTKXFGRSHT-UHFFFAOYSA-N 1 2 284.381 0.687 50 0 CCAALO COc1ccccc1OCC(=O)NCC[NH+]1CCOCC1 ZINC000019891040 348073018 /nfs/dbraw/zinc/07/30/18/348073018.db2.gz ULVROAALSTWXDR-UHFFFAOYSA-N 1 2 294.351 0.522 50 0 CCAALO CC1CC[NH+](Cc2nc(N)nc(N(C)C)n2)CC1 ZINC000014141011 348032825 /nfs/dbraw/zinc/03/28/25/348032825.db2.gz XJXAKIWDRYIWBC-UHFFFAOYSA-N 1 2 250.350 0.752 50 0 CCAALO Cc1nn(C)c(C)c1C[NH+]1CCN(S(C)(=O)=O)CC1 ZINC000014240590 348034852 /nfs/dbraw/zinc/03/48/52/348034852.db2.gz APAVDGIPMXVMDW-UHFFFAOYSA-N 1 2 286.401 0.114 50 0 CCAALO O=C(NC(=S)NCC[NH+]1CCOCC1)C1CCCCC1 ZINC000014244564 348034881 /nfs/dbraw/zinc/03/48/81/348034881.db2.gz MTHTYLODXOMTGZ-UHFFFAOYSA-N 1 2 299.440 0.890 50 0 CCAALO CC1(C)NC(=[NH2+])NC(Nc2ccc(C(=O)[O-])cc2)=[NH+]1 ZINC000019328583 348059727 /nfs/dbraw/zinc/05/97/27/348059727.db2.gz LBMABLLGLVHDMN-UHFFFAOYSA-N 1 2 261.285 0.807 50 0 CCAALO Cc1noc(C)c1CC(=O)NC[C@@H](C)[NH+]1CCOCC1 ZINC000029959065 348116382 /nfs/dbraw/zinc/11/63/82/348116382.db2.gz FPXISAPZZZOSKO-SNVBAGLBSA-N 1 2 281.356 0.671 50 0 CCAALO Cc1ccc(C)c(OC[C@H](O)C[N@@H+]2CCNC(=O)C2)c1 ZINC000033015099 348143530 /nfs/dbraw/zinc/14/35/30/348143530.db2.gz GMXQAMWSSLDQBS-CYBMUJFWSA-N 1 2 278.352 0.475 50 0 CCAALO Cc1ccc(C)c(OC[C@H](O)C[N@H+]2CCNC(=O)C2)c1 ZINC000033015099 348143532 /nfs/dbraw/zinc/14/35/32/348143532.db2.gz GMXQAMWSSLDQBS-CYBMUJFWSA-N 1 2 278.352 0.475 50 0 CCAALO OCCN1CC[NH+](C[C@H](O)c2ccc(F)cc2)CC1 ZINC000057556205 348611718 /nfs/dbraw/zinc/61/17/18/348611718.db2.gz XFMXGQXPZYPLFL-AWEZNQCLSA-N 1 2 268.332 0.469 50 0 CCAALO CCc1noc([C@@H](C)N2CC[NH+](CC(=O)N(C)C)CC2)n1 ZINC000058300096 348624794 /nfs/dbraw/zinc/62/47/94/348624794.db2.gz NQKCOVAUDUMZAM-LLVKDONJSA-N 1 2 295.387 0.399 50 0 CCAALO CCc1ncncc1C(=O)NCC[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC000065447602 348716632 /nfs/dbraw/zinc/71/66/32/348716632.db2.gz CTNOBRUWFAXYBE-RYUDHWBXSA-N 1 2 292.383 0.878 50 0 CCAALO CC[C@H](Cn1cc[nH+]c1)NC(=O)C1=NNC(=O)CC1 ZINC000067724342 348783406 /nfs/dbraw/zinc/78/34/06/348783406.db2.gz IJGHALMAJUWBGG-SECBINFHSA-N 1 2 263.301 0.044 50 0 CCAALO O=C(Nc1c[nH+]c2n1CCCC2)C1CCS(=O)(=O)CC1 ZINC000067894823 348789444 /nfs/dbraw/zinc/78/94/44/348789444.db2.gz XNLIDUDSANUOIY-UHFFFAOYSA-N 1 2 297.380 0.983 50 0 CCAALO Cc1cc(N2CCc3c([nH+]cn3C)C2)n2ncnc2n1 ZINC000069489784 348847526 /nfs/dbraw/zinc/84/75/26/348847526.db2.gz ZOSQRVDYAOBMIK-UHFFFAOYSA-N 1 2 269.312 0.729 50 0 CCAALO COc1ccnc(N2CCN(Cc3[nH+]ccn3C)CC2)n1 ZINC000069348469 348841956 /nfs/dbraw/zinc/84/19/56/348841956.db2.gz ZEICJTVDLSZBOR-UHFFFAOYSA-N 1 2 288.355 0.541 50 0 CCAALO NC(=O)c1cccnc1N1CC[NH+](Cc2cccnc2)CC1 ZINC000069374617 348842665 /nfs/dbraw/zinc/84/26/65/348842665.db2.gz KEJWMPYRIWWYDL-UHFFFAOYSA-N 1 2 297.362 0.898 50 0 CCAALO Cc1cc(NC(=O)C[N@@H+]2CCC[C@@H]2Cn2cncn2)no1 ZINC000069597679 348853984 /nfs/dbraw/zinc/85/39/84/348853984.db2.gz USOXZSNYUYYWJE-LLVKDONJSA-N 1 2 290.327 0.678 50 0 CCAALO Cc1cc(NC(=O)C[N@H+]2CCC[C@@H]2Cn2cncn2)no1 ZINC000069597679 348853987 /nfs/dbraw/zinc/85/39/87/348853987.db2.gz USOXZSNYUYYWJE-LLVKDONJSA-N 1 2 290.327 0.678 50 0 CCAALO CCc1nc2n(n1)C[C@H]([NH2+][C@H]1CCOC1=O)CC2 ZINC000069601585 348854115 /nfs/dbraw/zinc/85/41/15/348854115.db2.gz JIHXVEWSXVRDDJ-BDAKNGLRSA-N 1 2 250.302 0.060 50 0 CCAALO C[N@@H+]1CCO[C@H](CNCc2nc(-c3cccnc3)no2)C1 ZINC000069899262 348865105 /nfs/dbraw/zinc/86/51/05/348865105.db2.gz INUANFMUPKWQNN-GFCCVEGCSA-N 1 2 289.339 0.552 50 0 CCAALO C[N@H+]1CCO[C@H](CNCc2nc(-c3cccnc3)no2)C1 ZINC000069899262 348865109 /nfs/dbraw/zinc/86/51/09/348865109.db2.gz 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/nfs/dbraw/zinc/69/81/02/411698102.db2.gz QKQFSHXMDZJPIF-UHFFFAOYSA-N 1 2 283.401 0.695 50 0 CCAALO COCCN(C)c1nc[nH+]c(N2CCSCC2)c1N ZINC000104914719 411698107 /nfs/dbraw/zinc/69/81/07/411698107.db2.gz QKQFSHXMDZJPIF-UHFFFAOYSA-N 1 2 283.401 0.695 50 0 CCAALO Cc1[nH+]c2ccccc2n1CCC(=O)NCc1nc(N)n[nH]1 ZINC000534587280 411828856 /nfs/dbraw/zinc/82/88/56/411828856.db2.gz UOKMVOIPLGOUMQ-UHFFFAOYSA-N 1 2 299.338 0.752 50 0 CCAALO CC(NCCC[NH+]1CCCCC1)=C1C(=O)NC(=O)NC1=O ZINC000020290806 171134536 /nfs/dbraw/zinc/13/45/36/171134536.db2.gz XDDXOQVDAQECCF-UHFFFAOYSA-N 1 2 294.355 0.092 50 0 CCAALO CC(C)[NH+]1CCN(c2nc3[nH]cnc(=O)c3s2)CC1 ZINC000021775195 171322233 /nfs/dbraw/zinc/32/22/33/171322233.db2.gz FITMNGQXFOSGGZ-UHFFFAOYSA-N 1 2 279.369 0.910 50 0 CCAALO Cc1cc(N)nc(SCC(=O)N2CCNC2=O)[nH+]1 ZINC000022090401 171352410 /nfs/dbraw/zinc/35/24/10/171352410.db2.gz HLRJMDBTNZHOEP-UHFFFAOYSA-N 1 2 267.314 0.011 50 0 CCAALO Cc1cc(N)nc(SCC(=O)N2CCO[C@@H](C)C2)[nH+]1 ZINC000022132841 171354805 /nfs/dbraw/zinc/35/48/05/171354805.db2.gz USOKZMFMPNKODQ-VIFPVBQESA-N 1 2 282.369 0.707 50 0 CCAALO C[NH+]1CCN(C(=O)c2nc3ccccc3c(=O)[nH]2)CC1 ZINC000022467920 171388814 /nfs/dbraw/zinc/38/88/14/171388814.db2.gz YUSRJEQLYSEIHK-UHFFFAOYSA-N 1 2 272.308 0.723 50 0 CCAALO c1coc(C[NH+]2CCN(Cc3nnnn3C3CC3)CC2)c1 ZINC000040494061 174293477 /nfs/dbraw/zinc/29/34/77/174293477.db2.gz JQVXSBCMDJODDR-UHFFFAOYSA-N 1 2 288.355 0.919 50 0 CCAALO Cc1nc(C)c(CC(=O)NCC[NH+]2CCOCC2)s1 ZINC000041179583 174505229 /nfs/dbraw/zinc/50/52/29/174505229.db2.gz DKEFBDUFMSJUHV-UHFFFAOYSA-N 1 2 283.397 0.751 50 0 CCAALO CCN(C(=O)C[N@H+](C)CC(N)=O)C1=CCCCC1 ZINC000045945387 175387764 /nfs/dbraw/zinc/38/77/64/175387764.db2.gz LOJNRDBVHIJCKC-UHFFFAOYSA-N 1 2 253.346 0.710 50 0 CCAALO CCN(C(=O)C[N@@H+](C)CC(N)=O)C1=CCCCC1 ZINC000045945387 175387765 /nfs/dbraw/zinc/38/77/65/175387765.db2.gz LOJNRDBVHIJCKC-UHFFFAOYSA-N 1 2 253.346 0.710 50 0 CCAALO CC[N@@H+]1CCCC[C@H]1C(=O)N[C@@H](C)CS(=O)(=O)CC ZINC000071904568 176295339 /nfs/dbraw/zinc/29/53/39/176295339.db2.gz WGAHDBPDVLGAJS-RYUDHWBXSA-N 1 2 290.429 0.800 50 0 CCAALO CC[N@H+]1CCCC[C@H]1C(=O)N[C@@H](C)CS(=O)(=O)CC ZINC000071904568 176295341 /nfs/dbraw/zinc/29/53/41/176295341.db2.gz WGAHDBPDVLGAJS-RYUDHWBXSA-N 1 2 290.429 0.800 50 0 CCAALO CNc1ncccc1C(=O)N1CCn2c[nH+]cc2C1 ZINC000072156189 176328641 /nfs/dbraw/zinc/32/86/41/176328641.db2.gz OZXNYUVKQHINMG-UHFFFAOYSA-N 1 2 257.297 0.976 50 0 CCAALO COCc1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000072240308 176347835 /nfs/dbraw/zinc/34/78/35/176347835.db2.gz UBTGUWMAHVTLCS-UHFFFAOYSA-N 1 2 284.381 0.769 50 0 CCAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)c1cnc(C)[nH]1)C2 ZINC000072277917 176357305 /nfs/dbraw/zinc/35/73/05/176357305.db2.gz AEGNNBPHYQPLJM-SNVBAGLBSA-N 1 2 259.313 0.968 50 0 CCAALO CC[C@@H](O)C[NH+]1CCN(CC2CCOCC2)CC1 ZINC000077176301 177230270 /nfs/dbraw/zinc/23/02/70/177230270.db2.gz CQBARVZXZXQUGB-CQSZACIVSA-N 1 2 256.390 0.802 50 0 CCAALO COC(=O)NCC(=O)N1CCC[C@@H](c2[nH]cc[nH+]2)C1 ZINC000077297849 177249896 /nfs/dbraw/zinc/24/98/96/177249896.db2.gz VEAIXGNGSPREMK-SECBINFHSA-N 1 2 266.301 0.472 50 0 CCAALO O=C(c1ccc2c(c1)COC2)N1CC[NH+](CCO)CC1 ZINC000078783497 177387724 /nfs/dbraw/zinc/38/77/24/177387724.db2.gz FFCTVEJXQGASTP-UHFFFAOYSA-N 1 2 276.336 0.467 50 0 CCAALO CCc1nn(C)c(CC)c1C(=O)N1CC[NH+](C)CC1 ZINC000035980932 544420808 /nfs/dbraw/zinc/42/08/08/544420808.db2.gz DISDLGUFDCOCEG-UHFFFAOYSA-N 1 2 264.373 0.933 50 0 CCAALO C[C@@H](CCNC(=O)c1cncc(O)c1)N1CC[NH+](C)CC1 ZINC000534651085 328337071 /nfs/dbraw/zinc/33/70/71/328337071.db2.gz DKFYJJDJKFTSOU-LBPRGKRZSA-N 1 2 292.383 0.543 50 0 CCAALO CSc1ncc(C(=O)NCCc2[nH]cc[nH+]2)cn1 ZINC000534659578 328342288 /nfs/dbraw/zinc/34/22/88/328342288.db2.gz FYQJYSZSNJDHSZ-UHFFFAOYSA-N 1 2 263.326 0.894 50 0 CCAALO CN(C)S(=O)(=O)NCCCc1[nH+]c2ccccc2n1C ZINC000534656796 328340752 /nfs/dbraw/zinc/34/07/52/328340752.db2.gz FJVWKKNMRCILAN-UHFFFAOYSA-N 1 2 296.396 0.902 50 0 CCAALO CC(C)[C@H](NS(=O)(=O)N(C)C)c1[nH+]ccn1C ZINC000534658838 328341474 /nfs/dbraw/zinc/34/14/74/328341474.db2.gz YTZWFLUKNPOMKK-VIFPVBQESA-N 1 2 260.363 0.513 50 0 CCAALO O=S(=O)(CC[NH2+]Cc1ncc[nH]1)NCC1CCC1 ZINC000068986457 527176005 /nfs/dbraw/zinc/17/60/05/527176005.db2.gz NELVIZGMSKZRSN-UHFFFAOYSA-N 1 2 272.374 0.219 50 0 CCAALO CCCn1nnnc1C[N@@H+]1CCCC[C@@H]1[C@H](C)O ZINC000106791408 528903057 /nfs/dbraw/zinc/90/30/57/528903057.db2.gz SRGCZQRKZZFNFI-WDEREUQCSA-N 1 2 253.350 0.818 50 0 CCAALO CCCn1nnnc1C[N@H+]1CCCC[C@@H]1[C@H](C)O ZINC000106791408 528903060 /nfs/dbraw/zinc/90/30/60/528903060.db2.gz SRGCZQRKZZFNFI-WDEREUQCSA-N 1 2 253.350 0.818 50 0 CCAALO C[C@@H]1[C@H]([NH+]2CCOCC2)CCN1C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2 ZINC000585084943 839586677 /nfs/dbraw/zinc/58/66/77/839586677.db2.gz HEDOLONYGDEANB-RYPNDVFKSA-N 1 2 294.395 0.876 50 0 CCAALO O=C(CCOC[C@H]1CCCO1)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000097197539 349632639 /nfs/dbraw/zinc/63/26/39/349632639.db2.gz KHOVGYDHCHTHAL-CHWSQXEVSA-N 1 2 293.367 0.900 50 0 CCAALO CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2[nH+]c(C)cn2C1 ZINC000097198112 349632858 /nfs/dbraw/zinc/63/28/58/349632858.db2.gz FYQMSKCNPTXXRB-OLZOCXBDSA-N 1 2 290.367 0.633 50 0 CCAALO C[C@@H]1CN(c2[nH+]cnc3c2cnn3CCO)C[C@@H](C)O1 ZINC000097200194 349632890 /nfs/dbraw/zinc/63/28/90/349632890.db2.gz KJGAJTYTXMHMRJ-NXEZZACHSA-N 1 2 277.328 0.432 50 0 CCAALO C[C@H](Cn1cccn1)Nc1[nH+]cnc2c1cnn2CCO ZINC000097200178 349632936 /nfs/dbraw/zinc/63/29/36/349632936.db2.gz KDCZRVWNCAHWPB-SNVBAGLBSA-N 1 2 287.327 0.516 50 0 CCAALO COc1ncnc2c1C[N@H+](CCN1CCCC1=O)CC2 ZINC000097201825 349633554 /nfs/dbraw/zinc/63/35/54/349633554.db2.gz GHWZXZBHIMZATQ-UHFFFAOYSA-N 1 2 276.340 0.466 50 0 CCAALO COc1ncnc2c1C[N@@H+](CCN1CCCC1=O)CC2 ZINC000097201825 349633559 /nfs/dbraw/zinc/63/35/59/349633559.db2.gz GHWZXZBHIMZATQ-UHFFFAOYSA-N 1 2 276.340 0.466 50 0 CCAALO C[N@@H+](Cc1[nH]c(=O)[nH]c1C(=O)[O-])C[C@@H]1CCC[NH+](C)C1 ZINC000097815125 349649220 /nfs/dbraw/zinc/64/92/20/349649220.db2.gz HQMLPGLVYYJKPD-SECBINFHSA-N 1 2 282.344 0.175 50 0 CCAALO C[N@H+](Cc1[nH]c(=O)[nH]c1C(=O)[O-])C[C@@H]1CCC[NH+](C)C1 ZINC000097815125 349649222 /nfs/dbraw/zinc/64/92/22/349649222.db2.gz HQMLPGLVYYJKPD-SECBINFHSA-N 1 2 282.344 0.175 50 0 CCAALO C[NH+](Cc1[nH]c(=O)[nH]c1C(=O)[O-])C[C@@H]1CCC[N@H+](C)C1 ZINC000097815125 349649226 /nfs/dbraw/zinc/64/92/26/349649226.db2.gz HQMLPGLVYYJKPD-SECBINFHSA-N 1 2 282.344 0.175 50 0 CCAALO C[NH+](Cc1[nH]c(=O)[nH]c1C(=O)[O-])C[C@@H]1CCC[N@@H+](C)C1 ZINC000097815125 349649229 /nfs/dbraw/zinc/64/92/29/349649229.db2.gz HQMLPGLVYYJKPD-SECBINFHSA-N 1 2 282.344 0.175 50 0 CCAALO CNC(=O)N1C[C@@H]2[C@H](C1)OCC[N@@H+]2Cc1ccccc1 ZINC000098019324 349650438 /nfs/dbraw/zinc/65/04/38/349650438.db2.gz PFXJTWJOKKXOPT-KGLIPLIRSA-N 1 2 275.352 0.911 50 0 CCAALO CNC(=O)N1C[C@@H]2[C@H](C1)OCC[N@H+]2Cc1ccccc1 ZINC000098019324 349650443 /nfs/dbraw/zinc/65/04/43/349650443.db2.gz PFXJTWJOKKXOPT-KGLIPLIRSA-N 1 2 275.352 0.911 50 0 CCAALO COC(=O)c1ccc(C[N@@H+]2CCN(C)[C@H](CCO)C2)cc1 ZINC000104328282 349714669 /nfs/dbraw/zinc/71/46/69/349714669.db2.gz LXSBCRVLWWPZGJ-OAHLLOKOSA-N 1 2 292.379 0.972 50 0 CCAALO COC(=O)c1ccc(C[N@H+]2CCN(C)[C@H](CCO)C2)cc1 ZINC000104328282 349714673 /nfs/dbraw/zinc/71/46/73/349714673.db2.gz LXSBCRVLWWPZGJ-OAHLLOKOSA-N 1 2 292.379 0.972 50 0 CCAALO COC[C@H](O)C[N@H+]1CCOC[C@H]1c1c(C)n[nH]c1C ZINC000330585529 293176803 /nfs/dbraw/zinc/17/68/03/293176803.db2.gz WGYBHXOLKDVVQN-NEPJUHHUSA-N 1 2 269.345 0.407 50 0 CCAALO COCCNc1nc2c(cnn2C)c(N2CCOCC2)[nH+]1 ZINC000004375029 136393865 /nfs/dbraw/zinc/39/38/65/136393865.db2.gz NSAQEPUGSYQKRY-UHFFFAOYSA-N 1 2 292.343 0.258 50 0 CCAALO O[C@H]1COC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000340277542 137084772 /nfs/dbraw/zinc/08/47/72/137084772.db2.gz IZGBSUYNLKWZHT-KGLIPLIRSA-N 1 2 266.316 0.707 50 0 CCAALO Cc1nnc(-c2cnn(C)c2N)n1CCCn1cc[nH+]c1 ZINC000001384160 347954497 /nfs/dbraw/zinc/95/44/97/347954497.db2.gz UZDLBPIOOFFHSD-UHFFFAOYSA-N 1 2 286.343 0.856 50 0 in-vitro CCAALO CSc1nc(N2CCOCC2)cc(N2CCOCC2)[nH+]1 ZINC000001398308 347954991 /nfs/dbraw/zinc/95/49/91/347954991.db2.gz PMNLAIYZDZLQBO-UHFFFAOYSA-N 1 2 296.396 0.872 50 0 CCAALO CCOc1ccccc1NC(=O)C[C@@H]1[NH2+]CCNC1=O ZINC000000544988 347950125 /nfs/dbraw/zinc/95/01/25/347950125.db2.gz FEAVQOFMKJXHBZ-NSHDSACASA-N 1 2 277.324 0.502 50 0 CCAALO C[NH+]1CCN(NS(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000004185544 347989899 /nfs/dbraw/zinc/98/98/99/347989899.db2.gz GLJYINKBCJAIRN-UHFFFAOYSA-N 1 2 295.817 0.842 50 0 CCAALO O=C([C@H]1CCCO1)N1CCN(c2cccc[nH+]2)CC1 ZINC000004749760 348000225 /nfs/dbraw/zinc/00/02/25/348000225.db2.gz IGEAOEFDPIDREO-GFCCVEGCSA-N 1 2 261.325 0.909 50 0 CCAALO Cn1ncc2c1nc[nH+]c2N1CCC(C(N)=O)CC1 ZINC000009532099 348014156 /nfs/dbraw/zinc/01/41/56/348014156.db2.gz LVBFRZNJJONGQV-UHFFFAOYSA-N 1 2 260.301 0.065 50 0 CCAALO CN(C)S(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019583717 348066042 /nfs/dbraw/zinc/06/60/42/348066042.db2.gz VSKKKUYRWHGHGR-UHFFFAOYSA-N 1 2 283.397 0.611 50 0 CCAALO Cc1ccc(C(=O)CN2CC[NH+](CCO)CC2)cc1 ZINC000019879929 348072797 /nfs/dbraw/zinc/07/27/97/348072797.db2.gz CQSCBSHUUMPOEZ-UHFFFAOYSA-N 1 2 262.353 0.788 50 0 CCAALO Cc1noc(C)c1S(=O)(=O)NCCCn1cc[nH+]c1 ZINC000028224756 348105965 /nfs/dbraw/zinc/10/59/65/348105965.db2.gz MVMMHGPGBDDTBH-UHFFFAOYSA-N 1 2 284.341 0.857 50 0 CCAALO O=C(NCc1cc[nH+]c(N2CCOCC2)c1)c1cnccn1 ZINC000025290202 348089558 /nfs/dbraw/zinc/08/95/58/348089558.db2.gz OZRVOWVSQHLKBV-UHFFFAOYSA-N 1 2 299.334 0.638 50 0 CCAALO COC(=O)C[C@@H]1C(=O)NCC[N@H+]1CCCc1ccccc1 ZINC000027216389 348097797 /nfs/dbraw/zinc/09/77/97/348097797.db2.gz KUCOYOFACKFBKD-CQSZACIVSA-N 1 2 290.363 0.983 50 0 CCAALO COC(=O)C[C@@H]1C(=O)NCC[N@@H+]1CCCc1ccccc1 ZINC000027216389 348097799 /nfs/dbraw/zinc/09/77/99/348097799.db2.gz KUCOYOFACKFBKD-CQSZACIVSA-N 1 2 290.363 0.983 50 0 CCAALO OCCN1CC[NH+](CCOc2ccc(F)cc2)CC1 ZINC000033359702 348145769 /nfs/dbraw/zinc/14/57/69/348145769.db2.gz PVJMIAKSWMUEOW-UHFFFAOYSA-N 1 2 268.332 0.814 50 0 CCAALO CCC1=NO[C@@H](C[NH+]2CCN(c3ncc[nH]c3=O)CC2)C1 ZINC000253537399 352537381 /nfs/dbraw/zinc/53/73/81/352537381.db2.gz VIEFYRNIZPLFLA-GFCCVEGCSA-N 1 2 291.355 0.859 50 0 CCAALO O=C(C1CCC1)N1CC[NH+](CCn2cccn2)CC1 ZINC000062022024 348662130 /nfs/dbraw/zinc/66/21/30/348662130.db2.gz URGSFEQNTCUXMJ-UHFFFAOYSA-N 1 2 262.357 0.827 50 0 CCAALO O=C(NCCc1[nH]cc[nH+]1)[C@@H]1CC(=O)N(C2CCCC2)C1 ZINC000065425946 348715136 /nfs/dbraw/zinc/71/51/36/348715136.db2.gz SWUIPPRVIQGZJC-LLVKDONJSA-N 1 2 290.367 0.860 50 0 CCAALO CCc1c[nH+]c(C)nc1N1CCN(S(=O)(=O)CC)CC1 ZINC000065463911 348717377 /nfs/dbraw/zinc/71/73/77/348717377.db2.gz YAVLMAKQIMQIHX-UHFFFAOYSA-N 1 2 298.412 0.819 50 0 CCAALO C[C@@H](C(=O)N1CCC[C@@H](n2cccn2)C1)[NH+]1CCOCC1 ZINC000065615027 348723855 /nfs/dbraw/zinc/72/38/55/348723855.db2.gz JBKQXTCYFZIXCJ-UONOGXRCSA-N 1 2 292.383 0.767 50 0 CCAALO COC(=O)CN1CC[N@H+](Cc2ccccc2)[C@H](C)C1=O ZINC000065370177 348711416 /nfs/dbraw/zinc/71/14/16/348711416.db2.gz CDNXSDKUMBDNKZ-GFCCVEGCSA-N 1 2 276.336 0.892 50 0 CCAALO COC(=O)CN1CC[N@@H+](Cc2ccccc2)[C@H](C)C1=O ZINC000065370177 348711419 /nfs/dbraw/zinc/71/14/19/348711419.db2.gz CDNXSDKUMBDNKZ-GFCCVEGCSA-N 1 2 276.336 0.892 50 0 CCAALO OCCNc1cc(N2CCC[C@@H](c3cc[nH]n3)C2)nc[nH+]1 ZINC000067742457 348783940 /nfs/dbraw/zinc/78/39/40/348783940.db2.gz FJILJFLDOQDZCC-LLVKDONJSA-N 1 2 288.355 0.988 50 0 CCAALO OCCNc1cc(N2CCC[C@@H](c3cc[nH]n3)C2)[nH+]cn1 ZINC000067742457 348783942 /nfs/dbraw/zinc/78/39/42/348783942.db2.gz FJILJFLDOQDZCC-LLVKDONJSA-N 1 2 288.355 0.988 50 0 CCAALO CS(=O)(=O)c1ccc(C[NH+]2CCC(O)(CO)CC2)cc1 ZINC000067856301 348787417 /nfs/dbraw/zinc/78/74/17/348787417.db2.gz JZSMWXGILMVTBV-UHFFFAOYSA-N 1 2 299.392 0.409 50 0 CCAALO c1ncn(C[C@H]2CCC[N@H+](Cc3nnnn3C3CC3)C2)n1 ZINC000069628464 348855309 /nfs/dbraw/zinc/85/53/09/348855309.db2.gz AVSSWFBWGCIOPE-NSHDSACASA-N 1 2 288.359 0.512 50 0 CCAALO c1ncn(C[C@H]2CCC[N@@H+](Cc3nnnn3C3CC3)C2)n1 ZINC000069628464 348855314 /nfs/dbraw/zinc/85/53/14/348855314.db2.gz AVSSWFBWGCIOPE-NSHDSACASA-N 1 2 288.359 0.512 50 0 CCAALO CCc1nc2n(n1)C[C@H]([NH2+][C@@H]1C[C@H](C)OC1=O)CC2 ZINC000069630682 348855739 /nfs/dbraw/zinc/85/57/39/348855739.db2.gz VJRPQQKSIAWSOM-IVZWLZJFSA-N 1 2 264.329 0.449 50 0 CCAALO c1nc2n(n1)C[C@@H]([NH2+]Cc1noc(C3CC3)n1)CC2 ZINC000069846431 348863298 /nfs/dbraw/zinc/86/32/98/348863298.db2.gz HDRHPYSXFUXNII-VIFPVBQESA-N 1 2 260.301 0.643 50 0 CCAALO CCOc1ccc2c(c1)C[N@@H+](CCS(N)(=O)=O)CC2 ZINC000069920587 348866289 /nfs/dbraw/zinc/86/62/89/348866289.db2.gz RXBLIMPVHJJQJO-UHFFFAOYSA-N 1 2 284.381 0.732 50 0 CCAALO CCOc1ccc2c(c1)C[N@H+](CCS(N)(=O)=O)CC2 ZINC000069920587 348866292 /nfs/dbraw/zinc/86/62/92/348866292.db2.gz RXBLIMPVHJJQJO-UHFFFAOYSA-N 1 2 284.381 0.732 50 0 CCAALO O=C(NCc1[nH]cc[nH+]1)c1ccc(-n2cncn2)cc1 ZINC000075612115 349041593 /nfs/dbraw/zinc/04/15/93/349041593.db2.gz IOCRNFOOHYUPMS-UHFFFAOYSA-N 1 2 268.280 0.920 50 0 CCAALO CCO[C@@H]1C[C@@H]1C(=O)N1C[C@H](C)[C@H]([NH+]2CCOCC2)C1 ZINC000076052426 349066092 /nfs/dbraw/zinc/06/60/92/349066092.db2.gz MIQXGSLCAFRIKM-IGQOVBAYSA-N 1 2 282.384 0.591 50 0 CCAALO CN(C1CCN(c2cccc[nH+]2)CC1)S(C)(=O)=O ZINC000078440992 349139074 /nfs/dbraw/zinc/13/90/74/349139074.db2.gz QLDPWQLPPBJECO-UHFFFAOYSA-N 1 2 269.370 0.942 50 0 CCAALO CC(=O)N1CCN([C@H]2C[N@@H+](Cc3ncc[nH]3)C[C@H]2C)CC1 ZINC000084714539 349325516 /nfs/dbraw/zinc/32/55/16/349325516.db2.gz QMLLFNKYOWHQSG-OCCSQVGLSA-N 1 2 291.399 0.394 50 0 CCAALO CC(=O)N1CCN([C@H]2C[N@H+](Cc3ncc[nH]3)C[C@H]2C)CC1 ZINC000084714539 349325518 /nfs/dbraw/zinc/32/55/18/349325518.db2.gz QMLLFNKYOWHQSG-OCCSQVGLSA-N 1 2 291.399 0.394 50 0 CCAALO C[C@H](C(=O)Nc1ncccn1)N(C)Cc1[nH+]ccn1C ZINC000089598243 349396154 /nfs/dbraw/zinc/39/61/54/349396154.db2.gz OXYYNEBMLXEYKU-SNVBAGLBSA-N 1 2 274.328 0.669 50 0 CCAALO O=C(Nc1ccc(-n2cccn2)nc1)[C@@H]1COCC[NH2+]1 ZINC000088358679 349361667 /nfs/dbraw/zinc/36/16/67/349361667.db2.gz DEZRHFFLENODKI-NSHDSACASA-N 1 2 273.296 0.194 50 0 CCAALO CCCn1cc(C(=O)N2CC[NH+](CCO)CC2)c(C)n1 ZINC000091664184 180220842 /nfs/dbraw/zinc/22/08/42/180220842.db2.gz GAAWQJPVPREXRM-UHFFFAOYSA-N 1 2 280.372 0.352 50 0 CCAALO COc1cc(N2CC(C)(C)[C@@](C)(O)C2)nc(N)[nH+]1 ZINC000091907237 180284023 /nfs/dbraw/zinc/28/40/23/180284023.db2.gz QRVMMUAYQSZGCW-LBPRGKRZSA-N 1 2 252.318 0.665 50 0 CCAALO COc1cc(N2CC(C)(C)[C@@](C)(O)C2)[nH+]c(N)n1 ZINC000091907237 180284024 /nfs/dbraw/zinc/28/40/24/180284024.db2.gz QRVMMUAYQSZGCW-LBPRGKRZSA-N 1 2 252.318 0.665 50 0 CCAALO CC[N@@H+]1CCCC[C@H]1C(=O)N[C@H](C)CS(=O)(=O)CC ZINC000106852991 186142132 /nfs/dbraw/zinc/14/21/32/186142132.db2.gz WGAHDBPDVLGAJS-NEPJUHHUSA-N 1 2 290.429 0.800 50 0 CCAALO CC[N@H+]1CCCC[C@H]1C(=O)N[C@H](C)CS(=O)(=O)CC ZINC000106852991 186142134 /nfs/dbraw/zinc/14/21/34/186142134.db2.gz WGAHDBPDVLGAJS-NEPJUHHUSA-N 1 2 290.429 0.800 50 0 CCAALO Cc1cc(N2CCOC[C@H]2C(N)=O)nc(-c2ccncc2)[nH+]1 ZINC000182030824 351345681 /nfs/dbraw/zinc/34/56/81/351345681.db2.gz PCOWPWMRYKKKHO-LBPRGKRZSA-N 1 2 299.334 0.538 50 0 CCAALO C[N@@H+]1CCN(C(=O)c2cc(Cl)ccc2O)C[C@@H]1CO ZINC000215886376 351938441 /nfs/dbraw/zinc/93/84/41/351938441.db2.gz HSHJDGPFPWFCBI-SNVBAGLBSA-N 1 2 284.743 0.794 50 0 CCAALO C[N@H+]1CCN(C(=O)c2cc(Cl)ccc2O)C[C@@H]1CO ZINC000215886376 351938445 /nfs/dbraw/zinc/93/84/45/351938445.db2.gz HSHJDGPFPWFCBI-SNVBAGLBSA-N 1 2 284.743 0.794 50 0 CCAALO CC(C)Nc1cc(N2CC[N@H+](C)[C@@H](C(=O)[O-])C2)nc[nH+]1 ZINC000216418011 351942407 /nfs/dbraw/zinc/94/24/07/351942407.db2.gz VFGJPBULLSSIAC-SNVBAGLBSA-N 1 2 279.344 0.502 50 0 CCAALO CC(C)Nc1cc(N2CC[N@@H+](C)[C@@H](C(=O)[O-])C2)nc[nH+]1 ZINC000216418011 351942412 /nfs/dbraw/zinc/94/24/12/351942412.db2.gz VFGJPBULLSSIAC-SNVBAGLBSA-N 1 2 279.344 0.502 50 0 CCAALO CCn1nc(CO)c2c1CC[N@H+](Cc1cccnc1N)C2 ZINC000216533911 351943067 /nfs/dbraw/zinc/94/30/67/351943067.db2.gz GPTKAQXDAYVIKD-UHFFFAOYSA-N 1 2 287.367 0.931 50 0 CCAALO CCn1nc(CO)c2c1CC[N@@H+](Cc1cccnc1N)C2 ZINC000216533911 351943070 /nfs/dbraw/zinc/94/30/70/351943070.db2.gz GPTKAQXDAYVIKD-UHFFFAOYSA-N 1 2 287.367 0.931 50 0 CCAALO O=C1[C@H]([N@@H+]2CC[C@@H](O)C2)CCN1CC(F)(F)F ZINC000225522840 352008497 /nfs/dbraw/zinc/00/84/97/352008497.db2.gz RAZRJYQEXIILOU-HTQZYQBOSA-N 1 2 252.236 0.216 50 0 CCAALO O=C1[C@H]([N@H+]2CC[C@@H](O)C2)CCN1CC(F)(F)F ZINC000225522840 352008498 /nfs/dbraw/zinc/00/84/98/352008498.db2.gz RAZRJYQEXIILOU-HTQZYQBOSA-N 1 2 252.236 0.216 50 0 CCAALO CN(C[C@@H]1COCCO1)C(=O)c1ccc2[nH+]ccn2c1 ZINC000219321134 351966336 /nfs/dbraw/zinc/96/63/36/351966336.db2.gz VKOSKIVXWKOOCY-GFCCVEGCSA-N 1 2 275.308 0.822 50 0 CCAALO CN(C[C@H]1COCCO1)C(=O)c1ccc2[nH+]ccn2c1 ZINC000219321161 351966842 /nfs/dbraw/zinc/96/68/42/351966842.db2.gz VKOSKIVXWKOOCY-LBPRGKRZSA-N 1 2 275.308 0.822 50 0 CCAALO CN(Cc1nc(-c2ccncc2)no1)C(=O)Cn1cc[nH+]c1 ZINC000223620969 351988587 /nfs/dbraw/zinc/98/85/87/351988587.db2.gz XYRSHZHKSIKRHI-UHFFFAOYSA-N 1 2 298.306 0.987 50 0 CCAALO Cn1c2cc(NC(=O)[C@H]3COCC[NH2+]3)ccc2oc1=O ZINC000237708147 352279975 /nfs/dbraw/zinc/27/99/75/352279975.db2.gz JLKKUICFUAAPFA-SECBINFHSA-N 1 2 277.280 0.058 50 0 CCAALO CCCCNc1cc(N2CCS(=O)CC2)[nH+]c(N)n1 ZINC000241132823 352304809 /nfs/dbraw/zinc/30/48/09/352304809.db2.gz JLZLRIVPTPLSQY-UHFFFAOYSA-N 1 2 283.401 0.840 50 0 CCAALO Cc1c[nH+]c(N2CCC[C@H]2CO)nc1N1CCC[C@H]1CO ZINC000242273771 352306249 /nfs/dbraw/zinc/30/62/49/352306249.db2.gz YFTHVGZUQGDJKE-STQMWFEESA-N 1 2 292.383 0.707 50 0 CCAALO COCCc1noc([C@@H]2CCC[N@@H+]2CCn2cncn2)n1 ZINC000244594294 352309459 /nfs/dbraw/zinc/30/94/59/352309459.db2.gz DKFRIEBDCGIQTC-NSHDSACASA-N 1 2 292.343 0.687 50 0 CCAALO COCCc1noc([C@@H]2CCC[N@H+]2CCn2cncn2)n1 ZINC000244594294 352309462 /nfs/dbraw/zinc/30/94/62/352309462.db2.gz DKFRIEBDCGIQTC-NSHDSACASA-N 1 2 292.343 0.687 50 0 CCAALO O=C1OCC[C@@H]1[N@@H+]1CCCC[C@H]1Cn1cncn1 ZINC000247831148 352425818 /nfs/dbraw/zinc/42/58/18/352425818.db2.gz KXYLUQWUDOSGHZ-QWRGUYRKSA-N 1 2 250.302 0.448 50 0 CCAALO O=C1OCC[C@@H]1[N@H+]1CCCC[C@H]1Cn1cncn1 ZINC000247831148 352425821 /nfs/dbraw/zinc/42/58/21/352425821.db2.gz KXYLUQWUDOSGHZ-QWRGUYRKSA-N 1 2 250.302 0.448 50 0 CCAALO CCC[C@H](C)NC(=O)C[N@@H+]1CCC[C@H]1C(=O)N(C)C ZINC000248011709 352429448 /nfs/dbraw/zinc/42/94/48/352429448.db2.gz PLLCIVRVHHOVMI-RYUDHWBXSA-N 1 2 269.389 0.844 50 0 CCAALO CCC[C@H](C)NC(=O)C[N@H+]1CCC[C@H]1C(=O)N(C)C ZINC000248011709 352429450 /nfs/dbraw/zinc/42/94/50/352429450.db2.gz PLLCIVRVHHOVMI-RYUDHWBXSA-N 1 2 269.389 0.844 50 0 CCAALO Cn1nccc1C(=O)N1CC([N@H+](C)Cc2cccnc2)C1 ZINC000257183276 352549260 /nfs/dbraw/zinc/54/92/60/352549260.db2.gz RETHJMYGCGPSIA-UHFFFAOYSA-N 1 2 285.351 0.772 50 0 CCAALO Cn1nccc1C(=O)N1CC([N@@H+](C)Cc2cccnc2)C1 ZINC000257183276 352549261 /nfs/dbraw/zinc/54/92/61/352549261.db2.gz RETHJMYGCGPSIA-UHFFFAOYSA-N 1 2 285.351 0.772 50 0 CCAALO CC(C)[C@H](C[NH+]1CCOCC1)NC(=O)c1ncccn1 ZINC000252539125 352519167 /nfs/dbraw/zinc/51/91/67/352519167.db2.gz NSPKWXWERSUTPA-LBPRGKRZSA-N 1 2 278.356 0.563 50 0 CCAALO Cc1cncc(CN2CCO[C@H](C[N@@H+](C)CC(N)=O)C2)c1 ZINC000282018039 353392350 /nfs/dbraw/zinc/39/23/50/353392350.db2.gz KBYVKVNTCVRHBU-CQSZACIVSA-N 1 2 292.383 0.008 50 0 CCAALO Cc1cncc(CN2CCO[C@H](C[N@H+](C)CC(N)=O)C2)c1 ZINC000282018039 353392352 /nfs/dbraw/zinc/39/23/52/353392352.db2.gz KBYVKVNTCVRHBU-CQSZACIVSA-N 1 2 292.383 0.008 50 0 CCAALO Cn1nc([C@@H]2CCC[N@@H+]2CCn2cccn2)nc1N ZINC000284396959 353554639 /nfs/dbraw/zinc/55/46/39/353554639.db2.gz WDCIDUFFBLOSJS-JTQLQIEISA-N 1 2 261.333 0.431 50 0 CCAALO Cn1nc([C@@H]2CCC[N@H+]2CCn2cccn2)nc1N ZINC000284396959 353554641 /nfs/dbraw/zinc/55/46/41/353554641.db2.gz WDCIDUFFBLOSJS-JTQLQIEISA-N 1 2 261.333 0.431 50 0 CCAALO CSCC[NH+]1CCN(C(=O)c2cnc[nH]2)CC1 ZINC000299759050 354049015 /nfs/dbraw/zinc/04/90/15/354049015.db2.gz MZEPHLJABNVKBV-UHFFFAOYSA-N 1 2 254.359 0.531 50 0 CCAALO COC(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2F)C[NH2+]1 ZINC000299772476 354049599 /nfs/dbraw/zinc/04/95/99/354049599.db2.gz ZALDBMUNIMUKCS-KWQFWETISA-N 1 2 266.272 0.459 50 0 CCAALO Cn1cc(NC(=O)N[C@@H](c2[nH+]ccn2C)C2CC2)nn1 ZINC000299769004 354049654 /nfs/dbraw/zinc/04/96/54/354049654.db2.gz KZTSPJYTDSRHQX-SNVBAGLBSA-N 1 2 275.316 0.821 50 0 CCAALO C[N@H+](Cc1nccn1C(F)F)[C@@]1(CO)CCOC1 ZINC000330795640 354427517 /nfs/dbraw/zinc/42/75/17/354427517.db2.gz FAIGYEPJBFHSEB-LLVKDONJSA-N 1 2 261.272 0.861 50 0 CCAALO C[N@@H+](Cc1nccn1C(F)F)[C@@]1(CO)CCOC1 ZINC000330795640 354427518 /nfs/dbraw/zinc/42/75/18/354427518.db2.gz FAIGYEPJBFHSEB-LLVKDONJSA-N 1 2 261.272 0.861 50 0 CCAALO COC(=O)C[N@@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000071223600 291085688 /nfs/dbraw/zinc/08/56/88/291085688.db2.gz ZKPHYUDUHAIMCK-MNOVXSKESA-N 1 2 262.309 0.440 50 0 biogenic CCAALO COC(=O)C[N@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000071223600 291085692 /nfs/dbraw/zinc/08/56/92/291085692.db2.gz ZKPHYUDUHAIMCK-MNOVXSKESA-N 1 2 262.309 0.440 50 0 biogenic CCAALO CSCC[NH+]1CCN(C(=O)c2ccc(O)cn2)CC1 ZINC000584899158 359239482 /nfs/dbraw/zinc/23/94/82/359239482.db2.gz LGFOMEMLOVATNM-UHFFFAOYSA-N 1 2 281.381 0.908 50 0 CCAALO CC[C@H](Cn1cc[nH+]c1)NC(=O)c1c[nH]c(=O)cn1 ZINC000584900863 359241266 /nfs/dbraw/zinc/24/12/66/359241266.db2.gz DJKBBOVHKHHJGW-SECBINFHSA-N 1 2 261.285 0.175 50 0 CCAALO COC(=O)c1cnc(C(=O)N2CC[NH+](C3CC3)CC2)cn1 ZINC000611534775 363735185 /nfs/dbraw/zinc/73/51/85/363735185.db2.gz XZXALQZKAJNQLM-UHFFFAOYSA-N 1 2 290.323 0.183 50 0 CCAALO O=C(C[N@H+]1CC[C@H](CO)[C@@H](O)C1)Nc1ccccc1 ZINC000517476568 249221437 /nfs/dbraw/zinc/22/14/37/249221437.db2.gz GPAFZPHLPGDJPN-YPMHNXCESA-N 1 2 264.325 0.300 50 0 CCAALO O=C(C[N@@H+]1CC[C@H](CO)[C@@H](O)C1)Nc1ccccc1 ZINC000517476568 249221439 /nfs/dbraw/zinc/22/14/39/249221439.db2.gz GPAFZPHLPGDJPN-YPMHNXCESA-N 1 2 264.325 0.300 50 0 CCAALO CC(=O)N1CCC[N@@H+]([C@@H](C)C(=O)Nc2cc(C)on2)CC1 ZINC000016444354 388790510 /nfs/dbraw/zinc/79/05/10/388790510.db2.gz FYCOXTJPSFPANC-NSHDSACASA-N 1 2 294.355 0.864 50 0 CCAALO CC(=O)N1CCC[N@H+]([C@@H](C)C(=O)Nc2cc(C)on2)CC1 ZINC000016444354 388790516 /nfs/dbraw/zinc/79/05/16/388790516.db2.gz FYCOXTJPSFPANC-NSHDSACASA-N 1 2 294.355 0.864 50 0 CCAALO Cc1cc(N2CC[NH+](CCC(=O)[O-])CC2)nc(C)[nH+]1 ZINC000037756733 388847821 /nfs/dbraw/zinc/84/78/21/388847821.db2.gz JDKAVEKBSSHAGU-UHFFFAOYSA-N 1 2 264.329 0.690 50 0 CCAALO Cn1ncc2c1nc[nH+]c2NCCNc1cnccn1 ZINC000047461121 388879804 /nfs/dbraw/zinc/87/98/04/388879804.db2.gz KQRNQFADVAOIOY-UHFFFAOYSA-N 1 2 270.300 0.677 50 0 CCAALO CC(=O)N1CC[NH+](CCn2c(C)csc2=O)CC1 ZINC000048236338 388887593 /nfs/dbraw/zinc/88/75/93/388887593.db2.gz GTNHXYSJMKXWRW-UHFFFAOYSA-N 1 2 269.370 0.382 50 0 CCAALO O=C(C[NH+]1CC(c2nc(-c3cccnc3)no2)C1)NC1CC1 ZINC000049483699 388921017 /nfs/dbraw/zinc/92/10/17/388921017.db2.gz DGYCBMWESDKZQZ-UHFFFAOYSA-N 1 2 299.334 0.809 50 0 CCAALO COC(=O)c1n[nH]cc1C[N@@H+]1CC[C@@]2(CN(C)C(=O)O2)C1 ZINC000072480082 388965340 /nfs/dbraw/zinc/96/53/40/388965340.db2.gz JKQODDMDNDQSME-CYBMUJFWSA-N 1 2 294.311 0.223 50 0 CCAALO COC(=O)c1n[nH]cc1C[N@H+]1CC[C@@]2(CN(C)C(=O)O2)C1 ZINC000072480082 388965342 /nfs/dbraw/zinc/96/53/42/388965342.db2.gz JKQODDMDNDQSME-CYBMUJFWSA-N 1 2 294.311 0.223 50 0 CCAALO CC[C@](C)([NH2+]CC(=O)N1CCNC(=O)C1)c1nccs1 ZINC000072684097 388968178 /nfs/dbraw/zinc/96/81/78/388968178.db2.gz UGIGGANYZBTDTN-ZDUSSCGKSA-N 1 2 296.396 0.316 50 0 CCAALO c1nncn1C[C@H](c1cccnc1)[NH+]1CCOCC1 ZINC000065406823 388942454 /nfs/dbraw/zinc/94/24/54/388942454.db2.gz MHSXJFJTBCVNBK-CYBMUJFWSA-N 1 2 259.313 0.747 50 0 CCAALO CC(=O)N1CC[N@@H+](Cc2snnc2C(C)C)C[C@@H](O)C1 ZINC000092076945 389026756 /nfs/dbraw/zinc/02/67/56/389026756.db2.gz YUXDDVKGFUHSBV-LLVKDONJSA-N 1 2 298.412 0.687 50 0 CCAALO CC(=O)N1CC[N@H+](Cc2snnc2C(C)C)C[C@@H](O)C1 ZINC000092076945 389026758 /nfs/dbraw/zinc/02/67/58/389026758.db2.gz YUXDDVKGFUHSBV-LLVKDONJSA-N 1 2 298.412 0.687 50 0 CCAALO CC1(C)COCC[N@@H+]1CCNC(=O)N1CC[C@H](CO)C1 ZINC000172486900 389489329 /nfs/dbraw/zinc/48/93/29/389489329.db2.gz ZQSJWYWGWVWNET-LBPRGKRZSA-N 1 2 285.388 0.121 50 0 CCAALO CC1(C)COCC[N@H+]1CCNC(=O)N1CC[C@H](CO)C1 ZINC000172486900 389489330 /nfs/dbraw/zinc/48/93/30/389489330.db2.gz ZQSJWYWGWVWNET-LBPRGKRZSA-N 1 2 285.388 0.121 50 0 CCAALO Cc1c[nH]c(CNC(=O)N(C)[C@H]2CCS(=O)(=O)C2)[nH+]1 ZINC000426492781 389669561 /nfs/dbraw/zinc/66/95/61/389669561.db2.gz JCGJMTZPADCZAT-VIFPVBQESA-N 1 2 286.357 0.047 50 0 CCAALO CO[C@H]1CN(C(=O)Cn2c(C)[nH+]c3ccccc32)C[C@@H]1O ZINC000426563214 389672748 /nfs/dbraw/zinc/67/27/48/389672748.db2.gz ODTUOCVEZKJNTR-KBPBESRZSA-N 1 2 289.335 0.563 50 0 CCAALO C[NH+]1CCN(C(=O)N=c2ccc(C3CC3)n[nH]2)CC1 ZINC000448145413 389979742 /nfs/dbraw/zinc/97/97/42/389979742.db2.gz CIYQFGYXTQPYGM-UHFFFAOYSA-N 1 2 261.329 0.555 50 0 CCAALO CC[C@@H]1C[N@H+](CCCS(C)(=O)=O)CCN1CCOC ZINC000070011569 287194040 /nfs/dbraw/zinc/19/40/40/287194040.db2.gz ZTBMEVKRBNRUKN-CYBMUJFWSA-N 1 2 292.445 0.464 50 0 CCAALO CC[C@@H]1C[N@@H+](CCCS(C)(=O)=O)CCN1CCOC ZINC000070011569 287194041 /nfs/dbraw/zinc/19/40/41/287194041.db2.gz ZTBMEVKRBNRUKN-CYBMUJFWSA-N 1 2 292.445 0.464 50 0 CCAALO CC(=O)NCC1CC[NH+](Cc2nnnn2C2CC2)CC1 ZINC000044949050 411634937 /nfs/dbraw/zinc/63/49/37/411634937.db2.gz ROJRIUSQWWQRCQ-UHFFFAOYSA-N 1 2 278.360 0.356 50 0 CCAALO CCc1ccc(OC[C@H](O)C[N@@H+]2CCNC(=O)C2)cc1 ZINC000048331934 411655821 /nfs/dbraw/zinc/65/58/21/411655821.db2.gz AYBPGPMNGBRYKW-CYBMUJFWSA-N 1 2 278.352 0.421 50 0 CCAALO CCc1ccc(OC[C@H](O)C[N@H+]2CCNC(=O)C2)cc1 ZINC000048331934 411655825 /nfs/dbraw/zinc/65/58/25/411655825.db2.gz AYBPGPMNGBRYKW-CYBMUJFWSA-N 1 2 278.352 0.421 50 0 CCAALO CCOC(=O)NCC[NH+]1CCN(C(=O)OCC)CC1 ZINC000020166715 171040837 /nfs/dbraw/zinc/04/08/37/171040837.db2.gz BXKNCMUUFRFHAX-UHFFFAOYSA-N 1 2 273.333 0.507 50 0 CCAALO COCCCNC(=O)N1CC[NH+](Cc2ccccn2)CC1 ZINC000020543090 171242557 /nfs/dbraw/zinc/24/25/57/171242557.db2.gz BKDOQIUMCUKCQJ-UHFFFAOYSA-N 1 2 292.383 0.945 50 0 CCAALO Cc1nn(C)c(C)c1C(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000020608341 171267327 /nfs/dbraw/zinc/26/73/27/171267327.db2.gz LUVRJWXUJBGBDX-SNVBAGLBSA-N 1 2 280.372 0.487 50 0 CCAALO 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CCAALO OC[C@@H]1CCCN(c2cc(N3CCC[C@H](O)C3)[nH+]cn2)C1 ZINC000108075257 349742111 /nfs/dbraw/zinc/74/21/11/349742111.db2.gz AIHCIJFXGPRHAW-OLZOCXBDSA-N 1 2 292.383 0.646 50 0 CCAALO COC[C@@H](O)C[N@@H+]1CCN(c2ccc(C)cc2)C(=O)C1 ZINC000253417499 352535053 /nfs/dbraw/zinc/53/50/53/352535053.db2.gz WVNOSZGVWRSFIJ-AWEZNQCLSA-N 1 2 278.352 0.651 50 0 CCAALO COC[C@@H](O)C[N@H+]1CCN(c2ccc(C)cc2)C(=O)C1 ZINC000253417499 352535055 /nfs/dbraw/zinc/53/50/55/352535055.db2.gz WVNOSZGVWRSFIJ-AWEZNQCLSA-N 1 2 278.352 0.651 50 0 CCAALO [NH2+]=C1NC(O)=C[C@@H](C(=O)NCc2ccccc2)S1 ZINC000000171517 347940675 /nfs/dbraw/zinc/94/06/75/347940675.db2.gz LWKJZLHQETUZTO-VIFPVBQESA-N 1 2 263.322 0.650 50 0 CCAALO CN(C)N1C(=O)C[C@H](Nc2ccc([NH+](C)C)cc2)C1=O ZINC000000243268 347942485 /nfs/dbraw/zinc/94/24/85/347942485.db2.gz TUAYASLEKCKWKH-LBPRGKRZSA-N 1 2 276.340 0.769 50 0 CCAALO C[C@@H]1CCC[N@H+](Cc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)C1 ZINC000000527049 347949227 /nfs/dbraw/zinc/94/92/27/347949227.db2.gz 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348304538 /nfs/dbraw/zinc/30/45/38/348304538.db2.gz VSSHQVYEUKFNBT-SNVBAGLBSA-N 1 2 274.328 0.617 50 0 CCAALO C[C@@H](CO)NC(=O)NCc1ccc(N2CCCC2)[nH+]c1 ZINC000044953873 348330253 /nfs/dbraw/zinc/33/02/53/348330253.db2.gz OAADKKQNCNOTTL-NSHDSACASA-N 1 2 278.356 0.862 50 0 CCAALO CCCC[N@H+](CC(N)=O)CC(=O)N[C@H](C)C(C)C ZINC000048047776 348397068 /nfs/dbraw/zinc/39/70/68/348397068.db2.gz JMKWHHBLMHOVLG-LLVKDONJSA-N 1 2 257.378 0.735 50 0 CCAALO CCCC[N@@H+](CC(N)=O)CC(=O)N[C@H](C)C(C)C ZINC000048047776 348397072 /nfs/dbraw/zinc/39/70/72/348397072.db2.gz JMKWHHBLMHOVLG-LLVKDONJSA-N 1 2 257.378 0.735 50 0 CCAALO COc1ccc(NC(=O)NCC[NH+]2CCOCC2)cn1 ZINC000061311693 348652127 /nfs/dbraw/zinc/65/21/27/348652127.db2.gz RVQWDQUXCLMNMH-UHFFFAOYSA-N 1 2 280.328 0.544 50 0 CCAALO CC(C)(C)OC(=O)N1CC[NH+](CCn2cncn2)CC1 ZINC000058332494 348625253 /nfs/dbraw/zinc/62/52/53/348625253.db2.gz RJIXRIIUWQBYGD-UHFFFAOYSA-N 1 2 281.360 0.831 50 0 CCAALO Cc1cc(N)nc(SCCCNS(C)(=O)=O)[nH+]1 ZINC000058392313 348626753 /nfs/dbraw/zinc/62/67/53/348626753.db2.gz DKAXVFHGIICXIT-UHFFFAOYSA-N 1 2 276.387 0.399 50 0 CCAALO CC/C=C(/C)C(=O)NCC[NH+]1CCN(C(C)=O)CC1 ZINC000060516224 348645337 /nfs/dbraw/zinc/64/53/37/348645337.db2.gz XMJXNRSASYJAJS-XGICHPGQSA-N 1 2 267.373 0.623 50 0 CCAALO C[C@H](C(=O)N[C@@H](C)C[NH+]1CCOCC1)n1cccn1 ZINC000065449503 348716329 /nfs/dbraw/zinc/71/63/29/348716329.db2.gz HOAWRRCKIOAQKS-NWDGAFQWSA-N 1 2 266.345 0.281 50 0 CCAALO CC(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCc2[nH+]ccn2C1 ZINC000065516986 348720581 /nfs/dbraw/zinc/72/05/81/348720581.db2.gz CCXQTLUVUKWQDH-NWDGAFQWSA-N 1 2 276.340 0.325 50 0 CCAALO C[C@H](C(=O)N1CCC[C@@H](n2cccn2)C1)[NH+]1CCOCC1 ZINC000065615029 348723901 /nfs/dbraw/zinc/72/39/01/348723901.db2.gz JBKQXTCYFZIXCJ-ZIAGYGMSSA-N 1 2 292.383 0.767 50 0 CCAALO CC(=O)NCCNc1cc(-n2nc(C)cc2C)nc[nH+]1 ZINC000065362551 348710535 /nfs/dbraw/zinc/71/05/35/348710535.db2.gz VDCOJUXKLTVHQD-UHFFFAOYSA-N 1 2 274.328 0.827 50 0 CCAALO CC[N@H+](C/C=C/c1ccco1)[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000067920943 348789979 /nfs/dbraw/zinc/78/99/79/348789979.db2.gz GOMJXRIVPFALOG-CDBNLRSOSA-N 1 2 285.365 0.773 50 0 CCAALO CC[N@@H+](C/C=C/c1ccco1)[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000067920943 348789984 /nfs/dbraw/zinc/78/99/84/348789984.db2.gz GOMJXRIVPFALOG-CDBNLRSOSA-N 1 2 285.365 0.773 50 0 CCAALO CCc1noc([C@H](C)NC[C@H]2C[N@H+](C)CCO2)n1 ZINC000069570335 348852044 /nfs/dbraw/zinc/85/20/44/348852044.db2.gz ADMVTNFUGVNKGP-UWVGGRQHSA-N 1 2 254.334 0.613 50 0 CCAALO CCc1noc([C@H](C)NC[C@H]2C[N@@H+](C)CCO2)n1 ZINC000069570335 348852047 /nfs/dbraw/zinc/85/20/47/348852047.db2.gz ADMVTNFUGVNKGP-UWVGGRQHSA-N 1 2 254.334 0.613 50 0 CCAALO CCc1noc([C@H](C)[NH2+]C[C@H]2CN(C)CCO2)n1 ZINC000069570335 348852050 /nfs/dbraw/zinc/85/20/50/348852050.db2.gz ADMVTNFUGVNKGP-UWVGGRQHSA-N 1 2 254.334 0.613 50 0 CCAALO C[C@H](C(=O)NC[C@@H]1CCCO1)[N@@H+]1CCc2cncnc2C1 ZINC000069917689 348866047 /nfs/dbraw/zinc/86/60/47/348866047.db2.gz URKWXYQSXIXENB-YPMHNXCESA-N 1 2 290.367 0.518 50 0 CCAALO C[C@H](C(=O)NC[C@@H]1CCCO1)[N@H+]1CCc2cncnc2C1 ZINC000069917689 348866051 /nfs/dbraw/zinc/86/60/51/348866051.db2.gz URKWXYQSXIXENB-YPMHNXCESA-N 1 2 290.367 0.518 50 0 CCAALO C[N@H+](CCS(C)(=O)=O)[C@H]1CCCN(c2cccnn2)C1 ZINC000069950965 348867773 /nfs/dbraw/zinc/86/77/73/348867773.db2.gz GPVIEURBOXEHDP-LBPRGKRZSA-N 1 2 298.412 0.422 50 0 CCAALO C[N@@H+](CCS(C)(=O)=O)[C@H]1CCCN(c2cccnn2)C1 ZINC000069950965 348867776 /nfs/dbraw/zinc/86/77/76/348867776.db2.gz GPVIEURBOXEHDP-LBPRGKRZSA-N 1 2 298.412 0.422 50 0 CCAALO C[N@H+](CCS(C)(=O)=O)[C@@H]1CCCN(c2cccnn2)C1 ZINC000069950964 348868124 /nfs/dbraw/zinc/86/81/24/348868124.db2.gz GPVIEURBOXEHDP-GFCCVEGCSA-N 1 2 298.412 0.422 50 0 CCAALO C[N@@H+](CCS(C)(=O)=O)[C@@H]1CCCN(c2cccnn2)C1 ZINC000069950964 348868126 /nfs/dbraw/zinc/86/81/26/348868126.db2.gz GPVIEURBOXEHDP-GFCCVEGCSA-N 1 2 298.412 0.422 50 0 CCAALO CNC(=O)NC(C)(C)C(=O)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000072278717 348919039 /nfs/dbraw/zinc/91/90/39/348919039.db2.gz BFPCOBQRKMTYFQ-SECBINFHSA-N 1 2 279.344 0.022 50 0 CCAALO C[C@@H]1CN(C(=O)CCn2ccnc2)C[C@H]1[NH+]1CCOCC1 ZINC000076051790 349066663 /nfs/dbraw/zinc/06/66/63/349066663.db2.gz KPGHKVPSXLYXRC-ZIAGYGMSSA-N 1 2 292.383 0.452 50 0 CCAALO COC[C@](C)(NC(=O)[C@@H]1C[N@H+](C)CCO1)c1ccccc1 ZINC000079972798 349196902 /nfs/dbraw/zinc/19/69/02/349196902.db2.gz KIBXWKAREMFJJC-HOCLYGCPSA-N 1 2 292.379 0.995 50 0 CCAALO COC[C@](C)(NC(=O)[C@@H]1C[N@@H+](C)CCO1)c1ccccc1 ZINC000079972798 349196905 /nfs/dbraw/zinc/19/69/05/349196905.db2.gz KIBXWKAREMFJJC-HOCLYGCPSA-N 1 2 292.379 0.995 50 0 CCAALO C[C@H]1CCc2[nH]nc(C(=O)N3CC[NH+](C)CC3)c2C1 ZINC000085951752 349337238 /nfs/dbraw/zinc/33/72/38/349337238.db2.gz QBXVUNXTZNTXGY-JTQLQIEISA-N 1 2 262.357 0.922 50 0 CCAALO COc1cc2c(nn1)CC[N@H+](C[C@H](O)Cn1cccn1)C2 ZINC000083925432 349312626 /nfs/dbraw/zinc/31/26/26/349312626.db2.gz AOMSAJFZWROHRH-LBPRGKRZSA-N 1 2 289.339 0.101 50 0 CCAALO COc1cc2c(nn1)CC[N@@H+](C[C@H](O)Cn1cccn1)C2 ZINC000083925432 349312628 /nfs/dbraw/zinc/31/26/28/349312628.db2.gz AOMSAJFZWROHRH-LBPRGKRZSA-N 1 2 289.339 0.101 50 0 CCAALO Cc1nc([C@H]2CCC[N@@H+]2CCC(=O)N2CCOCC2)no1 ZINC000084280934 349319329 /nfs/dbraw/zinc/31/93/29/349319329.db2.gz IHPIILTZOUDJEE-GFCCVEGCSA-N 1 2 294.355 0.764 50 0 CCAALO Cc1nc([C@H]2CCC[N@H+]2CCC(=O)N2CCOCC2)no1 ZINC000084280934 349319332 /nfs/dbraw/zinc/31/93/32/349319332.db2.gz IHPIILTZOUDJEE-GFCCVEGCSA-N 1 2 294.355 0.764 50 0 CCAALO Cc1[nH+]ccn1-c1ccc(NC(=O)[C@H]2COCCN2)cn1 ZINC000088358218 349361847 /nfs/dbraw/zinc/36/18/47/349361847.db2.gz FOIZWPSJXCHXKK-GFCCVEGCSA-N 1 2 287.323 0.503 50 0 CCAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)N[C@@H](C)c1nncn1C ZINC000089904421 349411911 /nfs/dbraw/zinc/41/19/11/349411911.db2.gz WJJLDQAASMNAFE-UWVGGRQHSA-N 1 2 277.332 0.461 50 0 CCAALO C[C@H](C(=O)NC(=O)NC1CC1)[N@@H+]1CCO[C@H](C)C1 ZINC000105133246 186042997 /nfs/dbraw/zinc/04/29/97/186042997.db2.gz DBHCSKNRNVKDFY-RKDXNWHRSA-N 1 2 255.318 0.084 50 0 CCAALO C[C@H](C(=O)NC(=O)NC1CC1)[N@H+]1CCO[C@H](C)C1 ZINC000105133246 186042999 /nfs/dbraw/zinc/04/29/99/186042999.db2.gz DBHCSKNRNVKDFY-RKDXNWHRSA-N 1 2 255.318 0.084 50 0 CCAALO COC(=O)CCCNC(=O)C[N@@H+]1C[C@@H](C)OC[C@@H]1C ZINC000105955020 186095308 /nfs/dbraw/zinc/09/53/08/186095308.db2.gz SCKNHGJSKSWONG-WDEREUQCSA-N 1 2 272.345 0.165 50 0 CCAALO COC(=O)CCCNC(=O)C[N@H+]1C[C@@H](C)OC[C@@H]1C ZINC000105955020 186095309 /nfs/dbraw/zinc/09/53/09/186095309.db2.gz SCKNHGJSKSWONG-WDEREUQCSA-N 1 2 272.345 0.165 50 0 CCAALO C[C@H](CNS(C)(=O)=O)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000106054290 186100392 /nfs/dbraw/zinc/10/03/92/186100392.db2.gz QDMYPRKRRPHHSX-BBBLOLIVSA-N 1 2 250.364 0.033 50 0 CCAALO C[C@H](CNS(C)(=O)=O)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000106054290 186100393 /nfs/dbraw/zinc/10/03/93/186100393.db2.gz QDMYPRKRRPHHSX-BBBLOLIVSA-N 1 2 250.364 0.033 50 0 CCAALO O=S1(=O)CCN(C2CC[NH+](Cc3ccco3)CC2)CC1 ZINC000170606919 350847715 /nfs/dbraw/zinc/84/77/15/350847715.db2.gz MGCPXZQSSPEGGF-UHFFFAOYSA-N 1 2 298.408 0.974 50 0 CCAALO CCn1ncnc1C[N@@H+]1CCc2nc(C)[nH]c(=O)c2CC1 ZINC000214978032 351933662 /nfs/dbraw/zinc/93/36/62/351933662.db2.gz RVKMRVBORVQWHL-UHFFFAOYSA-N 1 2 288.355 0.291 50 0 CCAALO CCn1ncnc1C[N@H+]1CCc2nc(C)[nH]c(=O)c2CC1 ZINC000214978032 351933666 /nfs/dbraw/zinc/93/36/66/351933666.db2.gz RVKMRVBORVQWHL-UHFFFAOYSA-N 1 2 288.355 0.291 50 0 CCAALO CCCc1cc(N2CC[N@H+](C)[C@@H](C(=O)[O-])C2)nc(C)[nH+]1 ZINC000216483760 351941992 /nfs/dbraw/zinc/94/19/92/351941992.db2.gz XIXMWRJCTMOMHG-GFCCVEGCSA-N 1 2 278.356 0.943 50 0 CCAALO CCCc1cc(N2CC[N@@H+](C)[C@@H](C(=O)[O-])C2)nc(C)[nH+]1 ZINC000216483760 351941993 /nfs/dbraw/zinc/94/19/93/351941993.db2.gz XIXMWRJCTMOMHG-GFCCVEGCSA-N 1 2 278.356 0.943 50 0 CCAALO COCCN(CCOC)C(=O)[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000225508315 352007298 /nfs/dbraw/zinc/00/72/98/352007298.db2.gz SUMKUWROSWXAOE-NSHDSACASA-N 1 2 281.356 0.636 50 0 CCAALO COCCN(CCOC)C(=O)[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000225508315 352007304 /nfs/dbraw/zinc/00/73/04/352007304.db2.gz SUMKUWROSWXAOE-NSHDSACASA-N 1 2 281.356 0.636 50 0 CCAALO CCOC(=O)[C@@H]1CCC[N@@H+]([C@@H]2C[C@@H](C)OC2=O)C1 ZINC000229769148 352096015 /nfs/dbraw/zinc/09/60/15/352096015.db2.gz HSLALPKLHWCFOZ-GMTAPVOTSA-N 1 2 255.314 0.966 50 0 CCAALO CCOC(=O)[C@@H]1CCC[N@H+]([C@@H]2C[C@@H](C)OC2=O)C1 ZINC000229769148 352096020 /nfs/dbraw/zinc/09/60/20/352096020.db2.gz HSLALPKLHWCFOZ-GMTAPVOTSA-N 1 2 255.314 0.966 50 0 CCAALO CNC(=O)c1noc(C[NH+]2CCC(c3cc[nH]n3)CC2)n1 ZINC000244652086 352310754 /nfs/dbraw/zinc/31/07/54/352310754.db2.gz GZPSYBJGNOBVBO-UHFFFAOYSA-N 1 2 290.327 0.532 50 0 CCAALO Cc1nc(CN2CCC[C@H]([NH2+][C@H]3C[C@@H](C)OC3=O)C2)no1 ZINC000247951070 352428452 /nfs/dbraw/zinc/42/84/52/352428452.db2.gz KJHWPHWUXQGEQO-USWWRNFRSA-N 1 2 294.355 0.636 50 0 CCAALO CC(C)CNC(=O)[C@@H](C)[NH+]1CCN(c2nc[nH]n2)CC1 ZINC000299772419 354049690 /nfs/dbraw/zinc/04/96/90/354049690.db2.gz WWRAZGPRERTGQO-LLVKDONJSA-N 1 2 280.376 0.087 50 0 CCAALO c1cc(C[NH2+]CCc2nnnn2-c2ccccc2)[nH]n1 ZINC000330033274 354287241 /nfs/dbraw/zinc/28/72/41/354287241.db2.gz YOLIQLUMZFYEMH-UHFFFAOYSA-N 1 2 269.312 0.718 50 0 CCAALO CCCC(=O)N1CCC([NH2+]Cc2n[nH]c(=O)[nH]2)CC1 ZINC000584895036 359235796 /nfs/dbraw/zinc/23/57/96/359235796.db2.gz PLUYGHHRGZCNEW-UHFFFAOYSA-N 1 2 267.333 0.391 50 0 CCAALO Cc1cc(N2CCOC[C@@H]2C(N)=O)nc(-c2ccncc2)[nH+]1 ZINC000182030801 189312625 /nfs/dbraw/zinc/31/26/25/189312625.db2.gz PCOWPWMRYKKKHO-GFCCVEGCSA-N 1 2 299.334 0.538 50 0 CCAALO CO[C@@]1(C)C[C@@H](N(C)C(=O)CN2CC[NH2+]CC2=O)C1(C)C ZINC000237155099 256851023 /nfs/dbraw/zinc/85/10/23/256851023.db2.gz DSHHZFTVFOZMHK-ABAIWWIYSA-N 1 2 297.399 0.080 50 0 CCAALO COC(=O)[C@H](C[NH+]1CCN(C)CC1)[C@@H](O)c1ccncc1 ZINC000022924171 388798515 /nfs/dbraw/zinc/79/85/15/388798515.db2.gz PMPOLYPXINZKOK-KGLIPLIRSA-N 1 2 293.367 0.152 50 0 CCAALO NC(=O)CN1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000023477065 388804895 /nfs/dbraw/zinc/80/48/95/388804895.db2.gz UHPLAXSVDCGOLP-UHFFFAOYSA-N 1 2 267.760 0.943 50 0 CCAALO NC(=O)C[NH+]1CCN(Cc2ccccc2Cl)CC1 ZINC000023477065 388804897 /nfs/dbraw/zinc/80/48/97/388804897.db2.gz UHPLAXSVDCGOLP-UHFFFAOYSA-N 1 2 267.760 0.943 50 0 CCAALO c1ccc(NCCNc2ccc3nnnn3n2)[nH+]c1 ZINC000024716460 388809803 /nfs/dbraw/zinc/80/98/03/388809803.db2.gz MPUWMKSZEAIBJZ-UHFFFAOYSA-N 1 2 256.273 0.438 50 0 CCAALO CC(C)[N@H+](CC(N)=O)CC(=O)N1CCc2ccccc21 ZINC000008532656 388764758 /nfs/dbraw/zinc/76/47/58/388764758.db2.gz RDRMFQNMCCOJIN-UHFFFAOYSA-N 1 2 275.352 0.771 50 0 CCAALO CC(C)[N@@H+](CC(N)=O)CC(=O)N1CCc2ccccc21 ZINC000008532656 388764764 /nfs/dbraw/zinc/76/47/64/388764764.db2.gz RDRMFQNMCCOJIN-UHFFFAOYSA-N 1 2 275.352 0.771 50 0 CCAALO O=C(C[C@H]1[NH2+]CCNC1=O)Nc1cccc(F)c1 ZINC000009698274 388765901 /nfs/dbraw/zinc/76/59/01/388765901.db2.gz SNCPIVIYQHIHFH-SNVBAGLBSA-N 1 2 251.261 0.242 50 0 CCAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C ZINC000035993525 388837130 /nfs/dbraw/zinc/83/71/30/388837130.db2.gz UWAAPSLFKVWKBR-UHFFFAOYSA-N 1 2 284.381 0.940 50 0 CCAALO O=S(=O)(NCc1cn2ccccc2[nH+]1)N1CCOCC1 ZINC000048237811 388887795 /nfs/dbraw/zinc/88/77/95/388887795.db2.gz QCAFHQMBWPFVHX-UHFFFAOYSA-N 1 2 296.352 0.001 50 0 CCAALO O=C(C[N@H+]1CCOC[C@@H](O)C1)NCCc1ccc(F)cc1 ZINC000077422399 388989036 /nfs/dbraw/zinc/98/90/36/388989036.db2.gz SFGJQVOXFIQIEC-AWEZNQCLSA-N 1 2 296.342 0.178 50 0 CCAALO O=C(C[N@@H+]1CCOC[C@@H](O)C1)NCCc1ccc(F)cc1 ZINC000077422399 388989041 /nfs/dbraw/zinc/98/90/41/388989041.db2.gz SFGJQVOXFIQIEC-AWEZNQCLSA-N 1 2 296.342 0.178 50 0 CCAALO C[C@@H]1[C@@H](C)S(=O)(=O)CCN1C(=O)CCCn1cc[nH+]c1 ZINC000096412802 389060327 /nfs/dbraw/zinc/06/03/27/389060327.db2.gz ONFJYHZBPDLIRT-VXGBXAGGSA-N 1 2 299.396 0.697 50 0 CCAALO CC[C@@H]1CCCN(C(=O)CN2CC[NH2+]CC2=O)C1 ZINC000152038256 389282749 /nfs/dbraw/zinc/28/27/49/389282749.db2.gz IFQQEFRMIPGDRZ-LLVKDONJSA-N 1 2 253.346 0.067 50 0 CCAALO C[C@H](C(=O)NCCCc1nccs1)[NH+]1CCN(C)CC1 ZINC000264145080 389308882 /nfs/dbraw/zinc/30/88/82/389308882.db2.gz OZGNOJWDNZNBKC-GFCCVEGCSA-N 1 2 296.440 0.828 50 0 CCAALO O=C(c1ccc2[nH+]ccn2c1)N1CCC[C@H](OCCO)C1 ZINC000178660744 389614441 /nfs/dbraw/zinc/61/44/41/389614441.db2.gz AIFGLIMIERRNGK-ZDUSSCGKSA-N 1 2 289.335 0.948 50 0 CCAALO CCc1ccc(NC(=O)C[C@H]2[NH2+]CCNC2=O)cc1 ZINC000000541706 169665112 /nfs/dbraw/zinc/66/51/12/169665112.db2.gz KJSHSFZYOCQJEO-GFCCVEGCSA-N 1 2 261.325 0.666 50 0 CCAALO O=S(=O)(CC(F)(F)F)N1CCCn2c[nH+]cc2C1 ZINC000072122287 296447159 /nfs/dbraw/zinc/44/71/59/296447159.db2.gz QBFHKJWSGKLPFH-UHFFFAOYSA-N 1 2 283.275 0.981 50 0 CCAALO COC(=O)CC[N@@H+]1CCN(C(=O)c2ccco2)[C@@H](C)C1 ZINC000096491191 533423966 /nfs/dbraw/zinc/42/39/66/533423966.db2.gz KMXAALJQVVQNBO-NSHDSACASA-N 1 2 280.324 0.989 50 0 CCAALO COC(=O)CC[N@H+]1CCN(C(=O)c2ccco2)[C@@H](C)C1 ZINC000096491191 533423969 /nfs/dbraw/zinc/42/39/69/533423969.db2.gz KMXAALJQVVQNBO-NSHDSACASA-N 1 2 280.324 0.989 50 0 CCAALO COc1cccc(NC(=O)C[N@H+](CC(N)=O)C(C)C)c1 ZINC000008532629 170339332 /nfs/dbraw/zinc/33/93/32/170339332.db2.gz AQTDGABXRAMKHH-UHFFFAOYSA-N 1 2 279.340 0.829 50 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CCAALO COc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(N)=O)cc1C ZINC000072125647 176320454 /nfs/dbraw/zinc/32/04/54/176320454.db2.gz HAMZIXJQJAPHND-LBPRGKRZSA-N 1 2 291.351 0.179 50 0 CCAALO COCCc1noc(C[N@@H+]2CC[C@]3(CN(C)C(=O)O3)C2)n1 ZINC000072149579 176326636 /nfs/dbraw/zinc/32/66/36/176326636.db2.gz CUCIUHHHJYBXAM-ZDUSSCGKSA-N 1 2 296.327 0.285 50 0 CCAALO COCCc1noc(C[N@H+]2CC[C@]3(CN(C)C(=O)O3)C2)n1 ZINC000072149579 176326637 /nfs/dbraw/zinc/32/66/37/176326637.db2.gz CUCIUHHHJYBXAM-ZDUSSCGKSA-N 1 2 296.327 0.285 50 0 CCAALO COC(=O)[C@@H](O)C1CC[NH+](CC(=O)OC(C)C)CC1 ZINC000084621846 544491330 /nfs/dbraw/zinc/49/13/30/544491330.db2.gz XJDKQOIEZMVILO-LBPRGKRZSA-N 1 2 273.329 0.184 50 0 CCAALO Nc1nc(N)nc(C[N@@H+]2CCC[C@H](C(F)(F)F)C2)n1 ZINC000014138072 295368055 /nfs/dbraw/zinc/36/80/55/295368055.db2.gz RITOSSBXNGIIKX-LURJTMIESA-N 1 2 276.266 0.810 50 0 CCAALO Nc1nc(N)nc(C[N@H+]2CCC[C@H](C(F)(F)F)C2)n1 ZINC000014138072 295368057 /nfs/dbraw/zinc/36/80/57/295368057.db2.gz RITOSSBXNGIIKX-LURJTMIESA-N 1 2 276.266 0.810 50 0 CCAALO CCC[C@H](NC(=O)CCn1cnnn1)c1[nH+]ccn1C ZINC000534663983 328351401 /nfs/dbraw/zinc/35/14/01/328351401.db2.gz NNKKFHMNTPOGKO-JTQLQIEISA-N 1 2 277.332 0.454 50 0 CCAALO OCCN1CC[NH+](C[C@@H](O)COc2cccc(F)c2)CC1 ZINC000022037281 527552948 /nfs/dbraw/zinc/55/29/48/527552948.db2.gz WKIOMTWXDWZVFP-CQSZACIVSA-N 1 2 298.358 0.175 50 0 CCAALO CCO[C@H]1C[N@H+](CC(=O)N2CCc3ccccc32)C[C@@H]1O ZINC000220565777 528064175 /nfs/dbraw/zinc/06/41/75/528064175.db2.gz CAAACMUFQCPCFK-GJZGRUSLSA-N 1 2 290.363 0.657 50 0 CCAALO CCO[C@H]1C[N@@H+](CC(=O)N2CCc3ccccc32)C[C@@H]1O ZINC000220565777 528064181 /nfs/dbraw/zinc/06/41/81/528064181.db2.gz CAAACMUFQCPCFK-GJZGRUSLSA-N 1 2 290.363 0.657 50 0 CCAALO O[C@H]1CN(c2nc3ccccc3o2)C[C@@H]1[NH+]1CCOCC1 ZINC000670441783 545235426 /nfs/dbraw/zinc/23/54/26/545235426.db2.gz RZJLQJUGXSYCCE-STQMWFEESA-N 1 2 289.335 0.710 50 0 CCAALO CCC1=NO[C@@H](C[NH+]2CCN(c3nc[nH]n3)CC2)C1 ZINC000252497065 649826835 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256.268 0.710 50 0 CCAALO CCC[N@H+](CC(=O)N(C)C)C[C@@H](O)C(F)(F)F ZINC000096012934 185065527 /nfs/dbraw/zinc/06/55/27/185065527.db2.gz UNLMUBMCFOAVJA-MRVPVSSYSA-N 1 2 256.268 0.710 50 0 CCAALO CC1(C)CNC(=O)c2[nH]c(CC[NH+]3CCOCC3)nc2C1 ZINC000095352189 349602341 /nfs/dbraw/zinc/60/23/41/349602341.db2.gz GITGQLXTHPXTEI-UHFFFAOYSA-N 1 2 292.383 0.597 50 0 CCAALO CC(C)NC(=O)N1CC[NH+](CCN2CCOC2=O)CC1 ZINC000095396597 349607164 /nfs/dbraw/zinc/60/71/64/349607164.db2.gz XUILBFLOHBSFLP-UHFFFAOYSA-N 1 2 284.360 0.174 50 0 CCAALO CC(C)N(C)C(=O)[C@@H](C)[NH+]1CCN(c2cnn(C)c2)CC1 ZINC000095406275 349608250 /nfs/dbraw/zinc/60/82/50/349608250.db2.gz LBNXTZBBAUJRCK-CYBMUJFWSA-N 1 2 293.415 0.797 50 0 CCAALO COC(=O)[C@@H](O)C1CC[NH+](Cc2cc(C)on2)CC1 ZINC000095432407 349610153 /nfs/dbraw/zinc/61/01/53/349610153.db2.gz QGBYZGZQPWBYAR-LBPRGKRZSA-N 1 2 268.313 0.729 50 0 CCAALO CC(=O)NCCNC(=O)[C@@H](c1ccccc1F)[NH+](C)C ZINC000095376182 349605440 /nfs/dbraw/zinc/60/54/40/349605440.db2.gz 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Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(N)=O ZINC000036289167 348164449 /nfs/dbraw/zinc/16/44/49/348164449.db2.gz CPJPUIPUSATDEV-UHFFFAOYSA-N 1 2 297.380 0.030 50 0 CCAALO Cc1ccc(O)c(S(=O)(=O)N2CC[NH2+]CC2)c1 ZINC000036379667 348166559 /nfs/dbraw/zinc/16/65/59/348166559.db2.gz VCSVHRIIJXZSQR-UHFFFAOYSA-N 1 2 256.327 0.295 50 0 CCAALO O=C(NCCn1cc[nH+]c1)[C@@H]1CC(=O)N(C2CC2)C1 ZINC000041979550 348263351 /nfs/dbraw/zinc/26/33/51/348263351.db2.gz MBLYMSGCAMKRNH-SNVBAGLBSA-N 1 2 262.313 0.010 50 0 CCAALO C[C@@H](C(=O)NCc1ccc[nH+]c1N(C)C)n1cncn1 ZINC000043056776 348304601 /nfs/dbraw/zinc/30/46/01/348304601.db2.gz VSSHQVYEUKFNBT-JTQLQIEISA-N 1 2 274.328 0.617 50 0 CCAALO C[C@H](C[NH+]1CCOCC1)NC(=O)Nc1ccccn1 ZINC000044969845 348331400 /nfs/dbraw/zinc/33/14/00/348331400.db2.gz UMPGRIKWEIDVDU-LLVKDONJSA-N 1 2 264.329 0.924 50 0 CCAALO C[C@@H](C(=O)N(C)C)[NH+]1CCN(c2ccccc2O)CC1 ZINC000057312415 348607025 /nfs/dbraw/zinc/60/70/25/348607025.db2.gz AUWMZUKQWROIJZ-LBPRGKRZSA-N 1 2 277.368 0.991 50 0 CCAALO CCc1c[nH+]c(C)nc1NCCN(C)S(C)(=O)=O ZINC000065405450 348713429 /nfs/dbraw/zinc/71/34/29/348713429.db2.gz WUMRQXZWYYXUFB-UHFFFAOYSA-N 1 2 272.374 0.651 50 0 CCAALO CCNc1cc[nH+]c(NCc2nc(C)cc(=O)[nH]2)n1 ZINC000065396287 348713639 /nfs/dbraw/zinc/71/36/39/348713639.db2.gz ATCVQNQDUVNFIQ-UHFFFAOYSA-N 1 2 260.301 0.912 50 0 CCAALO c1nncn1C[C@@H](c1ccccn1)[NH+]1CCOCC1 ZINC000065422279 348715170 /nfs/dbraw/zinc/71/51/70/348715170.db2.gz CJJYQRUGLOIVCE-ZDUSSCGKSA-N 1 2 259.313 0.747 50 0 CCAALO Cn1ncc2c1nc(C[N@H+](CCO)C1CC1)[nH]c2=O ZINC000065418629 348715357 /nfs/dbraw/zinc/71/53/57/348715357.db2.gz IURRUQOWACMDDO-UHFFFAOYSA-N 1 2 263.301 0.026 50 0 CCAALO Cn1ncc2c1nc(C[N@@H+](CCO)C1CC1)[nH]c2=O ZINC000065418629 348715360 /nfs/dbraw/zinc/71/53/60/348715360.db2.gz IURRUQOWACMDDO-UHFFFAOYSA-N 1 2 263.301 0.026 50 0 CCAALO Cc1ccc(CNC(=O)NC[C@H](C)[NH+]2CCOCC2)n1C ZINC000065443963 348716715 /nfs/dbraw/zinc/71/67/15/348716715.db2.gz RTCXSQOJTAFMNJ-ZDUSSCGKSA-N 1 2 294.399 0.853 50 0 CCAALO Cc1cnc(C[NH2+]CC(=O)Nc2cnccn2)cn1 ZINC000065375929 348711506 /nfs/dbraw/zinc/71/15/06/348711506.db2.gz RSJNZAHQMKTHLZ-UHFFFAOYSA-N 1 2 258.285 0.303 50 0 CCAALO O=C(NC1CC1)c1cc2n(n1)CCN(Cc1c[nH+]c[nH]1)C2 ZINC000067770304 348783999 /nfs/dbraw/zinc/78/39/99/348783999.db2.gz IGAJWKWJMGVHMQ-UHFFFAOYSA-N 1 2 286.339 0.514 50 0 CCAALO O=C(NC1CC1)c1cc2n(n1)CCN(Cc1c[nH]c[nH+]1)C2 ZINC000067770304 348784001 /nfs/dbraw/zinc/78/40/01/348784001.db2.gz IGAJWKWJMGVHMQ-UHFFFAOYSA-N 1 2 286.339 0.514 50 0 CCAALO Nc1nc(CC(=O)Nc2c[nH+]c3n2CCCC3)cc(=O)[nH]1 ZINC000067867854 348788437 /nfs/dbraw/zinc/78/84/37/348788437.db2.gz DYAZLYHJAGXYQV-UHFFFAOYSA-N 1 2 288.311 0.066 50 0 CCAALO CNC(=O)NC(=O)C[N@@H+]1CCCN(CC(F)(F)F)CC1 ZINC000069461181 348847173 /nfs/dbraw/zinc/84/71/73/348847173.db2.gz DWYWDODACGVZRZ-UHFFFAOYSA-N 1 2 296.293 0.012 50 0 CCAALO CNC(=O)NC(=O)C[N@H+]1CCCN(CC(F)(F)F)CC1 ZINC000069461181 348847178 /nfs/dbraw/zinc/84/71/78/348847178.db2.gz DWYWDODACGVZRZ-UHFFFAOYSA-N 1 2 296.293 0.012 50 0 CCAALO C[C@H]1C[N@H+](Cc2cnn(C)c2)CCN1Cc1nccn1C ZINC000069455139 348845512 /nfs/dbraw/zinc/84/55/12/348845512.db2.gz JKLVAVHWXBSZFV-ZDUSSCGKSA-N 1 2 288.399 0.860 50 0 CCAALO C[C@H]1C[N@@H+](Cc2cnn(C)c2)CCN1Cc1nccn1C ZINC000069455139 348845520 /nfs/dbraw/zinc/84/55/20/348845520.db2.gz JKLVAVHWXBSZFV-ZDUSSCGKSA-N 1 2 288.399 0.860 50 0 CCAALO CS(=O)(=O)N[C@@H]1CCC[N@H+](Cc2ccccn2)C1 ZINC000069443302 348845938 /nfs/dbraw/zinc/84/59/38/348845938.db2.gz OYGAYLNNKGLHSU-GFCCVEGCSA-N 1 2 269.370 0.595 50 0 CCAALO CS(=O)(=O)N[C@@H]1CCC[N@@H+](Cc2ccccn2)C1 ZINC000069443302 348845940 /nfs/dbraw/zinc/84/59/40/348845940.db2.gz OYGAYLNNKGLHSU-GFCCVEGCSA-N 1 2 269.370 0.595 50 0 CCAALO COCCOCC(=O)NC1CCN(c2cccc[nH+]2)CC1 ZINC000069849489 348863532 /nfs/dbraw/zinc/86/35/32/348863532.db2.gz UNLCFXDHOKMITI-UHFFFAOYSA-N 1 2 293.367 0.830 50 0 CCAALO CCOC[C@H](O)C[NH+]1CCN(C(=O)c2occc2C)CC1 ZINC000069919764 348866369 /nfs/dbraw/zinc/86/63/69/348866369.db2.gz ZAVDDFKNFGSSCP-CYBMUJFWSA-N 1 2 296.367 0.743 50 0 CCAALO Cc1nc(-n2cccn2)cc(N2CC[C@H](CO)[C@@H](O)C2)[nH+]1 ZINC000072156050 348916155 /nfs/dbraw/zinc/91/61/55/348916155.db2.gz VVKZWRWNLGYGSC-NEPJUHHUSA-N 1 2 289.339 0.150 50 0 CCAALO CCOc1nnc(C[NH2+]CCn2cccn2)s1 ZINC000072267759 348917690 /nfs/dbraw/zinc/91/76/90/348917690.db2.gz XDFNUNRWLHJUFR-UHFFFAOYSA-N 1 2 253.331 0.923 50 0 CCAALO O=C(NCC[NH+]1CCOCC1)N1CCC12CCC2 ZINC000075093317 349020551 /nfs/dbraw/zinc/02/05/51/349020551.db2.gz JPNMVHKFMMLHCX-UHFFFAOYSA-N 1 2 253.346 0.657 50 0 CCAALO C[N@H+](CCOC[C@H]1CCCO1)Cc1nnc2n1CCC2 ZINC000075106316 349021756 /nfs/dbraw/zinc/02/17/56/349021756.db2.gz IZZJJZVBNUQPSL-GFCCVEGCSA-N 1 2 280.372 0.852 50 0 CCAALO C[N@@H+](CCOC[C@H]1CCCO1)Cc1nnc2n1CCC2 ZINC000075106316 349021759 /nfs/dbraw/zinc/02/17/59/349021759.db2.gz IZZJJZVBNUQPSL-GFCCVEGCSA-N 1 2 280.372 0.852 50 0 CCAALO Cc1nnc([C@H]2C[N@H+](CCOC[C@@H]3CCCO3)CCO2)[nH]1 ZINC000076048309 349065340 /nfs/dbraw/zinc/06/53/40/349065340.db2.gz OQKRNQVTZXWMNO-QWHCGFSZSA-N 1 2 296.371 0.682 50 0 CCAALO Cc1nnc([C@H]2C[N@@H+](CCOC[C@@H]3CCCO3)CCO2)[nH]1 ZINC000076048309 349065341 /nfs/dbraw/zinc/06/53/41/349065341.db2.gz OQKRNQVTZXWMNO-QWHCGFSZSA-N 1 2 296.371 0.682 50 0 CCAALO CCc1nc(CN(C)[C@@H]2CC[N@@H+]([C@@H]3CCOC3=O)C2)no1 ZINC000076047406 349065384 /nfs/dbraw/zinc/06/53/84/349065384.db2.gz ZWFXJVBQYSFLEF-GHMZBOCLSA-N 1 2 294.355 0.454 50 0 CCAALO CCc1nc(CN(C)[C@@H]2CC[N@H+]([C@@H]3CCOC3=O)C2)no1 ZINC000076047406 349065386 /nfs/dbraw/zinc/06/53/86/349065386.db2.gz ZWFXJVBQYSFLEF-GHMZBOCLSA-N 1 2 294.355 0.454 50 0 CCAALO Cc1nnc([C@@H]2CN(C(=O)CCn3cc[nH+]c3)CCO2)[nH]1 ZINC000076045744 349065496 /nfs/dbraw/zinc/06/54/96/349065496.db2.gz JMGXZNFEBDFJNS-NSHDSACASA-N 1 2 290.327 0.300 50 0 CCAALO Cc1nc([C@@H]2CN(C(=O)CCn3cc[nH+]c3)CCO2)n[nH]1 ZINC000076045744 349065499 /nfs/dbraw/zinc/06/54/99/349065499.db2.gz JMGXZNFEBDFJNS-NSHDSACASA-N 1 2 290.327 0.300 50 0 CCAALO Cc1nc([C@@H]2CCC[N@@H+]2CCC(=O)N2CCOCC2)no1 ZINC000084280931 349319164 /nfs/dbraw/zinc/31/91/64/349319164.db2.gz IHPIILTZOUDJEE-LBPRGKRZSA-N 1 2 294.355 0.764 50 0 CCAALO Cc1nc([C@@H]2CCC[N@H+]2CCC(=O)N2CCOCC2)no1 ZINC000084280931 349319166 /nfs/dbraw/zinc/31/91/66/349319166.db2.gz IHPIILTZOUDJEE-LBPRGKRZSA-N 1 2 294.355 0.764 50 0 CCAALO Cc1cn2c([nH+]1)CC[C@H](NS(=O)(=O)c1ccccn1)C2 ZINC000090168207 349428724 /nfs/dbraw/zinc/42/87/24/349428724.db2.gz BVZGABOZGAKDGR-NSHDSACASA-N 1 2 292.364 0.880 50 0 CCAALO C[C@@H]1CN(C(=O)NCCNc2cccc[nH+]2)CCO1 ZINC000089941136 349414884 /nfs/dbraw/zinc/41/48/84/349414884.db2.gz PAMJULDZUNEFRC-LLVKDONJSA-N 1 2 264.329 0.924 50 0 CCAALO Cc1nc(CNC(=O)[C@H]2CCCCC[N@H+]2C)n[nH]1 ZINC000091695436 180229217 /nfs/dbraw/zinc/22/92/17/180229217.db2.gz RLAKJKWRZBJERH-SNVBAGLBSA-N 1 2 251.334 0.604 50 0 CCAALO Cc1nc(CNC(=O)[C@H]2CCCCC[N@@H+]2C)n[nH]1 ZINC000091695436 180229220 /nfs/dbraw/zinc/22/92/20/180229220.db2.gz RLAKJKWRZBJERH-SNVBAGLBSA-N 1 2 251.334 0.604 50 0 CCAALO Cc1nc(C[N@@H+]2CC[C@]3(C2)CCCN(CCO)C3=O)no1 ZINC000091966617 180293882 /nfs/dbraw/zinc/29/38/82/180293882.db2.gz KCLWZUOLHCKWAS-AWEZNQCLSA-N 1 2 294.355 0.185 50 0 CCAALO Cc1nc(C[N@H+]2CC[C@]3(C2)CCCN(CCO)C3=O)no1 ZINC000091966617 180293883 /nfs/dbraw/zinc/29/38/83/180293883.db2.gz KCLWZUOLHCKWAS-AWEZNQCLSA-N 1 2 294.355 0.185 50 0 CCAALO Cc1ccc2[nH+]c(CN3CCOCS3(=O)=O)cn2c1 ZINC000091894523 180281553 /nfs/dbraw/zinc/28/15/53/180281553.db2.gz SKWLBGRRYBOOMX-UHFFFAOYSA-N 1 2 281.337 0.762 50 0 CCAALO C[C@@H](C(=O)NCC[NH+]1C[C@@H](C)O[C@H](C)C1)n1cncn1 ZINC000106044802 186099475 /nfs/dbraw/zinc/09/94/75/186099475.db2.gz XNSBTSZKOIFSGO-UTUOFQBUSA-N 1 2 281.360 0.065 50 0 CCAALO NC(=O)[C@H]1C[N@H+](C[C@H](O)c2ccccc2Cl)CCO1 ZINC000108072227 186203048 /nfs/dbraw/zinc/20/30/48/186203048.db2.gz VLBUDQBDNNHDPA-NWDGAFQWSA-N 1 2 284.743 0.560 50 0 CCAALO NC(=O)[C@H]1C[N@@H+](C[C@H](O)c2ccccc2Cl)CCO1 ZINC000108072227 186203049 /nfs/dbraw/zinc/20/30/49/186203049.db2.gz VLBUDQBDNNHDPA-NWDGAFQWSA-N 1 2 284.743 0.560 50 0 CCAALO Cc1nc(C[NH+]2CCC(C(=O)N3CCOCC3)CC2)c[nH]1 ZINC000215131897 351933683 /nfs/dbraw/zinc/93/36/83/351933683.db2.gz KPVQRRLJFAFXED-UHFFFAOYSA-N 1 2 292.383 0.789 50 0 CCAALO CCn1ncnc1CN1CCC(O)(Cn2cc[nH+]c2)CC1 ZINC000216050647 351939572 /nfs/dbraw/zinc/93/95/72/351939572.db2.gz ZDDUXJOECFKMBM-UHFFFAOYSA-N 1 2 290.371 0.522 50 0 CCAALO C[C@@H]1CN(c2nc[nH+]c(N)c2Cl)C[C@H](CO)O1 ZINC000225490354 352007196 /nfs/dbraw/zinc/00/71/96/352007196.db2.gz UHMFEGWHLFCHSQ-RNFRBKRXSA-N 1 2 258.709 0.298 50 0 CCAALO CN(CC[NH+]1CCOCC1)C(=O)C[C@H]1CCCCNC1=O ZINC000225605640 352010042 /nfs/dbraw/zinc/01/00/42/352010042.db2.gz UHKKRLRLHHRHPV-CYBMUJFWSA-N 1 2 297.399 0.083 50 0 CCAALO CCCn1cc[nH+]c1CNC(=O)c1cccc(=O)[nH]1 ZINC000220108972 351971434 /nfs/dbraw/zinc/97/14/34/351971434.db2.gz HAOGASLSYDYWHT-UHFFFAOYSA-N 1 2 260.297 0.911 50 0 CCAALO CN(CCCc1[nH+]ccn1C)C(=O)Cc1cnccn1 ZINC000220724848 351975049 /nfs/dbraw/zinc/97/50/49/351975049.db2.gz NYVJGRXPBXMAEE-UHFFFAOYSA-N 1 2 273.340 0.844 50 0 CCAALO Cc1cn2cc(C(=O)N[C@@H]3COCC[C@H]3O)ccc2[nH+]1 ZINC000223927273 351992531 /nfs/dbraw/zinc/99/25/31/351992531.db2.gz YDJCNLWGVBZYKD-VXGBXAGGSA-N 1 2 275.308 0.522 50 0 CCAALO Cc1ccnc(C[C@@H](C)[N@H+](C)Cc2nc(C(N)=O)no2)c1 ZINC000244715932 352311584 /nfs/dbraw/zinc/31/15/84/352311584.db2.gz LEYUKAMQLIPVNB-SNVBAGLBSA-N 1 2 289.339 0.935 50 0 CCAALO Cc1ccnc(C[C@@H](C)[N@@H+](C)Cc2nc(C(N)=O)no2)c1 ZINC000244715932 352311590 /nfs/dbraw/zinc/31/15/90/352311590.db2.gz LEYUKAMQLIPVNB-SNVBAGLBSA-N 1 2 289.339 0.935 50 0 CCAALO Cn1cc[nH+]c1[C@H](NC(=O)c1c[nH]c(=O)cn1)C1CC1 ZINC000252490411 352516421 /nfs/dbraw/zinc/51/64/21/352516421.db2.gz KSWDLGSDZKMKGF-LLVKDONJSA-N 1 2 273.296 0.797 50 0 CCAALO O=C(NCC[N@@H+]1CCc2ccccc2C1)c1nnc[nH]1 ZINC000269560760 352844788 /nfs/dbraw/zinc/84/47/88/352844788.db2.gz KTSYWGKAAUCXLR-UHFFFAOYSA-N 1 2 271.324 0.593 50 0 CCAALO O=C(NCC[N@H+]1CCc2ccccc2C1)c1nnc[nH]1 ZINC000269560760 352844792 /nfs/dbraw/zinc/84/47/92/352844792.db2.gz KTSYWGKAAUCXLR-UHFFFAOYSA-N 1 2 271.324 0.593 50 0 CCAALO O=C(NCC[N@@H+]1CCc2ccccc2C1)c1ncn[nH]1 ZINC000269560760 352844795 /nfs/dbraw/zinc/84/47/95/352844795.db2.gz KTSYWGKAAUCXLR-UHFFFAOYSA-N 1 2 271.324 0.593 50 0 CCAALO O=C(NCC[N@H+]1CCc2ccccc2C1)c1ncn[nH]1 ZINC000269560760 352844798 /nfs/dbraw/zinc/84/47/98/352844798.db2.gz KTSYWGKAAUCXLR-UHFFFAOYSA-N 1 2 271.324 0.593 50 0 CCAALO O=C(NCC[N@@H+]1CCc2ccccc2C1)c1nc[nH]n1 ZINC000269560760 352844800 /nfs/dbraw/zinc/84/48/00/352844800.db2.gz KTSYWGKAAUCXLR-UHFFFAOYSA-N 1 2 271.324 0.593 50 0 CCAALO O=C(NCC[N@H+]1CCc2ccccc2C1)c1nc[nH]n1 ZINC000269560760 352844804 /nfs/dbraw/zinc/84/48/04/352844804.db2.gz KTSYWGKAAUCXLR-UHFFFAOYSA-N 1 2 271.324 0.593 50 0 CCAALO CC(C)n1cccc1C(=O)NCCC[N@@H+]1CCNC(=O)C1 ZINC000299761227 354048801 /nfs/dbraw/zinc/04/88/01/354048801.db2.gz XKOGCDIAHOLCLM-UHFFFAOYSA-N 1 2 292.383 0.621 50 0 CCAALO CC(C)n1cccc1C(=O)NCCC[N@H+]1CCNC(=O)C1 ZINC000299761227 354048804 /nfs/dbraw/zinc/04/88/04/354048804.db2.gz XKOGCDIAHOLCLM-UHFFFAOYSA-N 1 2 292.383 0.621 50 0 CCAALO Cc1nc(N2CCC(O)(CO)CC2)cc([C@@H]2CCOC2)[nH+]1 ZINC000299773357 354049446 /nfs/dbraw/zinc/04/94/46/354049446.db2.gz FODBRNWKSWGYPN-GFCCVEGCSA-N 1 2 293.367 0.613 50 0 CCAALO Cc1nnnn1CCC(=O)NCc1cn2c(cccc2C)[nH+]1 ZINC000299778072 354050642 /nfs/dbraw/zinc/05/06/42/354050642.db2.gz ORADFZQDISWXES-UHFFFAOYSA-N 1 2 299.338 0.644 50 0 CCAALO CO[C@@]1(C(=O)N2CCC(c3c[nH+]c[nH]3)CC2)CCOC1 ZINC000330029832 354287315 /nfs/dbraw/zinc/28/73/15/354287315.db2.gz QQPKBUACGDCFEY-AWEZNQCLSA-N 1 2 279.340 0.921 50 0 CCAALO CO[C@@]1(C(=O)N2CCC(c3c[nH]c[nH+]3)CC2)CCOC1 ZINC000330029832 354287316 /nfs/dbraw/zinc/28/73/16/354287316.db2.gz QQPKBUACGDCFEY-AWEZNQCLSA-N 1 2 279.340 0.921 50 0 CCAALO O=C([C@@H]1COCC[N@@H+]1C1CCCC1)N1CC[C@H](O)C1 ZINC000330096106 354293068 /nfs/dbraw/zinc/29/30/68/354293068.db2.gz WUVQCQDFMLNVOR-STQMWFEESA-N 1 2 268.357 0.223 50 0 CCAALO O=C([C@@H]1COCC[N@H+]1C1CCCC1)N1CC[C@H](O)C1 ZINC000330096106 354293069 /nfs/dbraw/zinc/29/30/69/354293069.db2.gz 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CCn1cnc(NC(=O)NCc2[nH+]ccn2CC)n1 ZINC000048360870 388891539 /nfs/dbraw/zinc/89/15/39/388891539.db2.gz VRYQNCLYIHTBNP-UHFFFAOYSA-N 1 2 263.305 0.836 50 0 CCAALO C[C@H](Cn1ccnc1)NC(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000049153410 388917124 /nfs/dbraw/zinc/91/71/24/388917124.db2.gz OCHKZEJMSQEFNV-TXEJJXNPSA-N 1 2 276.344 0.856 50 0 CCAALO C[C@H](Cn1cc[nH+]c1)NC(=O)N[C@@H](C)Cn1ccnc1 ZINC000049153410 388917125 /nfs/dbraw/zinc/91/71/25/388917125.db2.gz OCHKZEJMSQEFNV-TXEJJXNPSA-N 1 2 276.344 0.856 50 0 CCAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)NC[C@H]1CCOC1 ZINC000049154466 388917671 /nfs/dbraw/zinc/91/76/71/388917671.db2.gz QCQMBIKVQXCQNJ-WDEREUQCSA-N 1 2 252.318 0.607 50 0 CCAALO COC[C@@H](O)C[N@H+](C)Cc1occc1C(=O)OC ZINC000050119124 388925154 /nfs/dbraw/zinc/92/51/54/388925154.db2.gz GDDOSRJEUSRBHE-VIFPVBQESA-N 1 2 257.286 0.505 50 0 CCAALO COC[C@@H](O)C[N@@H+](C)Cc1occc1C(=O)OC ZINC000050119124 388925155 /nfs/dbraw/zinc/92/51/55/388925155.db2.gz GDDOSRJEUSRBHE-VIFPVBQESA-N 1 2 257.286 0.505 50 0 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PQFFPVDEXMBXBG-GFCCVEGCSA-N 1 2 293.754 0.483 50 0 CCAALO O[C@H](CNc1ncc(Cl)cc1F)C[NH+]1CCOCC1 ZINC000079024060 388993351 /nfs/dbraw/zinc/99/33/51/388993351.db2.gz OHZNNJCQQCRJQB-SNVBAGLBSA-N 1 2 289.738 0.979 50 0 CCAALO C[C@@H](O)C[N@H+](CCS(C)(=O)=O)Cc1ccccc1 ZINC000096421169 389060153 /nfs/dbraw/zinc/06/01/53/389060153.db2.gz IGLZTHNCLUUGDD-GFCCVEGCSA-N 1 2 271.382 0.914 50 0 CCAALO C[C@@H](O)C[N@@H+](CCS(C)(=O)=O)Cc1ccccc1 ZINC000096421169 389060156 /nfs/dbraw/zinc/06/01/56/389060156.db2.gz IGLZTHNCLUUGDD-GFCCVEGCSA-N 1 2 271.382 0.914 50 0 CCAALO CC[NH+](CC)CC(=O)N[C@H]1CCC[C@H](S(C)(=O)=O)C1 ZINC000096420010 389060400 /nfs/dbraw/zinc/06/04/00/389060400.db2.gz QZGFHIFHJVDJIA-RYUDHWBXSA-N 1 2 290.429 0.800 50 0 CCAALO NC(=O)c1cnc(N2CC[NH+](Cc3ccncc3)CC2)cn1 ZINC000097140605 389067123 /nfs/dbraw/zinc/06/71/23/389067123.db2.gz HKGKMKWKLZEXLL-UHFFFAOYSA-N 1 2 298.350 0.293 50 0 CCAALO CCCn1cc(C(=O)NCCc2c[nH+]cn2C)cn1 ZINC000097098139 389067163 /nfs/dbraw/zinc/06/71/63/389067163.db2.gz ZKILAAJBIXCROS-UHFFFAOYSA-N 1 2 261.329 0.999 50 0 CCAALO Cc1nnc(C[NH+]2CCC3(CNC(=O)O3)CC2)s1 ZINC000299789832 389043655 /nfs/dbraw/zinc/04/36/55/389043655.db2.gz ADAIKRXHOPJPHY-UHFFFAOYSA-N 1 2 268.342 0.921 50 0 CCAALO NC(=O)C[NH+]1CCC(c2nc([C@@H]3CCOC3)no2)CC1 ZINC000096136057 389044642 /nfs/dbraw/zinc/04/46/42/389044642.db2.gz UTIDEQYXDDBXQR-SNVBAGLBSA-N 1 2 280.328 0.238 50 0 CCAALO Cc1c(C(=O)NC[C@H]2C[N@H+](C)CCO2)ccn1C ZINC000195152913 389117157 /nfs/dbraw/zinc/11/71/57/389117157.db2.gz RUBXNAMSZOTNHZ-NSHDSACASA-N 1 2 251.330 0.394 50 0 CCAALO Cc1c(C(=O)NC[C@H]2C[N@@H+](C)CCO2)ccn1C ZINC000195152913 389117158 /nfs/dbraw/zinc/11/71/58/389117158.db2.gz RUBXNAMSZOTNHZ-NSHDSACASA-N 1 2 251.330 0.394 50 0 CCAALO CCCC[C@H]1C(=O)N(C)CCN1C(=O)NCc1[nH]cc[nH+]1 ZINC000426477266 389668703 /nfs/dbraw/zinc/66/87/03/389668703.db2.gz SNKWSFIYMJFNGJ-NSHDSACASA-N 1 2 293.371 0.952 50 0 CCAALO C[C@H]1CCCC[C@H]1NC(=O)C[N@H+](C)CCNC(=O)N(C)C ZINC000095456029 184991376 /nfs/dbraw/zinc/99/13/76/184991376.db2.gz FXHPZMXIEJIKSE-QWHCGFSZSA-N 1 2 298.431 0.884 50 0 CCAALO C[C@H]1CCCC[C@H]1NC(=O)C[N@@H+](C)CCNC(=O)N(C)C ZINC000095456029 184991378 /nfs/dbraw/zinc/99/13/78/184991378.db2.gz FXHPZMXIEJIKSE-QWHCGFSZSA-N 1 2 298.431 0.884 50 0 CCAALO C[C@@H]1C[C@@H](NC(=O)N[C@@H]2CCCN(C)C2=O)c2[nH+]ccn21 ZINC000527989741 390727312 /nfs/dbraw/zinc/72/73/12/390727312.db2.gz GFAYGMUAZNQJCW-GMTAPVOTSA-N 1 2 291.355 0.809 50 0 CCAALO [NH2+]=C1NC(O)=C[C@@H](C(=O)NCCc2ccccc2)S1 ZINC000004698552 170001162 /nfs/dbraw/zinc/00/11/62/170001162.db2.gz NCUARQUPUKJTAG-JTQLQIEISA-N 1 2 277.349 0.692 50 0 CCAALO CCOC(=O)CN1CC[NH+](Cc2ccco2)CC1 ZINC000020167661 171040730 /nfs/dbraw/zinc/04/07/30/171040730.db2.gz VZBJMPSBELARSX-UHFFFAOYSA-N 1 2 252.314 0.960 50 0 CCAALO Cc1ccccc1CC(=O)NCC[NH+]1CCOCC1 ZINC000020418450 171183881 /nfs/dbraw/zinc/18/38/81/171183881.db2.gz VCIWSOWEKJJPNC-UHFFFAOYSA-N 1 2 262.353 0.986 50 0 CCAALO CC(C)C[C@@H]1NC(=O)N(CC[NH+]2CCOCC2)C1=O ZINC000020478818 171221567 /nfs/dbraw/zinc/22/15/67/171221567.db2.gz CJPZSQXPIGQMKP-NSHDSACASA-N 1 2 269.345 0.490 50 0 CCAALO O=C(C[N@@H+]1CCc2sccc2C1)N1CCNC1=O ZINC000021418996 171304062 /nfs/dbraw/zinc/30/40/62/171304062.db2.gz LITBEDRJYIEOCJ-UHFFFAOYSA-N 1 2 265.338 0.658 50 0 CCAALO O=C(C[N@H+]1CCc2sccc2C1)N1CCNC1=O ZINC000021418996 171304064 /nfs/dbraw/zinc/30/40/64/171304064.db2.gz LITBEDRJYIEOCJ-UHFFFAOYSA-N 1 2 265.338 0.658 50 0 CCAALO Cc1cc(NC(=O)[C@H](C)[NH+]2CCC(C(N)=O)CC2)on1 ZINC000022000237 171348343 /nfs/dbraw/zinc/34/83/43/171348343.db2.gz NWYISIGTAPCNJX-VIFPVBQESA-N 1 2 280.328 0.507 50 0 CCAALO C[C@@H](CNC(=O)Nc1cccnc1)[NH+]1CCOCC1 ZINC000040511840 174305097 /nfs/dbraw/zinc/30/50/97/174305097.db2.gz KUSSUXISSOTFCA-NSHDSACASA-N 1 2 264.329 0.924 50 0 CCAALO CCOCC(=O)N1CC[NH+](Cc2c(C)noc2C)CC1 ZINC000044448772 175176550 /nfs/dbraw/zinc/17/65/50/175176550.db2.gz DCHBRPOSYXFUAT-UHFFFAOYSA-N 1 2 281.356 0.972 50 0 CCAALO CN(C)c1[nH+]cccc1CNS(=O)(=O)c1cnn(C)c1 ZINC000044937537 175281677 /nfs/dbraw/zinc/28/16/77/175281677.db2.gz LVHPVOUZZUDPLO-UHFFFAOYSA-N 1 2 295.368 0.360 50 0 CCAALO O=C(C[NH+]1CCC(CO)CC1)NCC(F)(F)F ZINC000046091426 175392725 /nfs/dbraw/zinc/39/27/25/175392725.db2.gz FNZJNZOBUJJSQG-UHFFFAOYSA-N 1 2 254.252 0.369 50 0 CCAALO c1cc(C[NH2+]C[C@@H]2CCCN2c2cccnn2)[nH]n1 ZINC000072254091 176350433 /nfs/dbraw/zinc/35/04/33/176350433.db2.gz MLJUPRFHDALYTG-LBPRGKRZSA-N 1 2 258.329 0.958 50 0 CCAALO Cc1cccn2cc(CN3CCOCS3(=O)=O)[nH+]c12 ZINC000077320433 177252641 /nfs/dbraw/zinc/25/26/41/177252641.db2.gz LLJCCIYTRLSJIT-UHFFFAOYSA-N 1 2 281.337 0.762 50 0 CCAALO CCC1(CNC(=O)NC[C@@H]2CN(C)CC[N@@H+]2C)CC1 ZINC000078358526 177335068 /nfs/dbraw/zinc/33/50/68/177335068.db2.gz FXWBSZMTNVDVLX-GFCCVEGCSA-N 1 2 268.405 0.722 50 0 CCAALO CCC1(CNC(=O)NC[C@@H]2CN(C)CC[N@H+]2C)CC1 ZINC000078358526 177335069 /nfs/dbraw/zinc/33/50/69/177335069.db2.gz FXWBSZMTNVDVLX-GFCCVEGCSA-N 1 2 268.405 0.722 50 0 CCAALO C[C@H]1CC(=O)c2cnc(N3CC[NH+](C)CC3)nc2C1 ZINC000009287067 278322792 /nfs/dbraw/zinc/32/27/92/278322792.db2.gz ZLSFFCKMKQNWPK-SNVBAGLBSA-N 1 2 260.341 0.993 50 0 CCAALO Cc1cc(=NC(=O)N2CC[NH+](C[C@H](C)O)CC2)[nH]nc1C ZINC000345149296 301045576 /nfs/dbraw/zinc/04/55/76/301045576.db2.gz NHOYYRXZCLMNQG-NSHDSACASA-N 1 2 293.371 0.046 50 0 CCAALO CCOC(=O)N1CC[C@H]([NH2+]Cc2nc(COC)no2)C1 ZINC000534643464 328329256 /nfs/dbraw/zinc/32/92/56/328329256.db2.gz UOPLBYQCHQYIPJ-VIFPVBQESA-N 1 2 284.316 0.536 50 0 CCAALO CCNC(=O)C[NH+]1CCN(Cc2ccnc(Cl)c2)CC1 ZINC000058171835 327010136 /nfs/dbraw/zinc/01/01/36/327010136.db2.gz VWNFLMDULZGJLE-UHFFFAOYSA-N 1 2 296.802 0.989 50 0 CCAALO Cc1c(C(=O)N2CC[NH+](CCO)CC2)ccn1C ZINC000195100286 533752361 /nfs/dbraw/zinc/75/23/61/533752361.db2.gz XDZDSCUNQLCGNP-UHFFFAOYSA-N 1 2 251.330 0.084 50 0 CCAALO CCCN1CCN(C(=O)C2(Cn3cc[nH+]c3)CC2)CC1=O ZINC000670452739 545236017 /nfs/dbraw/zinc/23/60/17/545236017.db2.gz URCPRQBTGZUPON-UHFFFAOYSA-N 1 2 290.367 0.744 50 0 CCAALO C[C@H](c1nc(CC(N)=O)n[nH]1)[NH+]1CCC(C)CC1 ZINC000822182658 821476259 /nfs/dbraw/zinc/47/62/59/821476259.db2.gz AYTOJTSQOOQPDA-SECBINFHSA-N 1 2 251.334 0.625 50 0 CCAALO Cc1nn(C)c(C)c1CN(C)c1cc(NCCO)[nH+]cn1 ZINC000828767784 821825853 /nfs/dbraw/zinc/82/58/53/821825853.db2.gz NOCUFDRSECJMRE-UHFFFAOYSA-N 1 2 290.371 0.868 50 0 CCAALO Cc1nn(C)c(C)c1CN(C)c1cc(NCCO)nc[nH+]1 ZINC000828767784 821825864 /nfs/dbraw/zinc/82/58/64/821825864.db2.gz NOCUFDRSECJMRE-UHFFFAOYSA-N 1 2 290.371 0.868 50 0 CCAALO CCNS(=O)(=O)[C@H]1CCN(c2cc(C)[nH+]cn2)C1 ZINC000092700393 349503643 /nfs/dbraw/zinc/50/36/43/349503643.db2.gz IMLXZQZOFXEJHX-JTQLQIEISA-N 1 2 270.358 0.303 50 0 CCAALO Cc1nc(N(C)C)nc(NC2(CCO)CCC2)[nH+]1 ZINC000095943714 185036915 /nfs/dbraw/zinc/03/69/15/185036915.db2.gz AUEXFUVCCSODTO-UHFFFAOYSA-N 1 2 251.334 0.963 50 0 CCAALO Cc1nc(NC2(CCO)CCC2)nc(N(C)C)[nH+]1 ZINC000095943714 185036917 /nfs/dbraw/zinc/03/69/17/185036917.db2.gz AUEXFUVCCSODTO-UHFFFAOYSA-N 1 2 251.334 0.963 50 0 CCAALO Cc1cnc(C[NH2+][C@@H](C(=O)N2CCOCC2)C(C)C)o1 ZINC000095985494 185055581 /nfs/dbraw/zinc/05/55/81/185055581.db2.gz KOVHBTLCFNXLCV-CYBMUJFWSA-N 1 2 281.356 0.956 50 0 CCAALO COCC[N@H+](CCNC(=O)c1[nH]nc2c1CCC2)C1CC1 ZINC000095349268 349601723 /nfs/dbraw/zinc/60/17/23/349601723.db2.gz GKPOUPXWBLGDMF-UHFFFAOYSA-N 1 2 292.383 0.739 50 0 CCAALO COCC[N@@H+](CCNC(=O)c1[nH]nc2c1CCC2)C1CC1 ZINC000095349268 349601726 /nfs/dbraw/zinc/60/17/26/349601726.db2.gz GKPOUPXWBLGDMF-UHFFFAOYSA-N 1 2 292.383 0.739 50 0 CCAALO CCCc1nnc(N(C)CC[NH+]2CCOCC2)o1 ZINC000095362488 349602854 /nfs/dbraw/zinc/60/28/54/349602854.db2.gz IVRPKBVMIRTRLM-UHFFFAOYSA-N 1 2 254.334 0.791 50 0 CCAALO CC(C)N1C(=O)N[C@]2(CCN(Cc3[nH]cc[nH+]3)C2)C1=O ZINC000095402402 349608336 /nfs/dbraw/zinc/60/83/36/349608336.db2.gz BATMPSIVRXHSCF-ZDUSSCGKSA-N 1 2 277.328 0.314 50 0 CCAALO O[C@H](CNc1ccc(Cl)cn1)C[NH+]1CCOCC1 ZINC000095428401 349610144 /nfs/dbraw/zinc/61/01/44/349610144.db2.gz LAMUFJGGXOKAFK-LLVKDONJSA-N 1 2 271.748 0.840 50 0 CCAALO C[C@H](C(=O)N[C@H]1CCCC[C@@H]1O)[NH+]1CCSCC1 ZINC000095441369 349612117 /nfs/dbraw/zinc/61/21/17/349612117.db2.gz JTDXAMVKJQVQOI-WOPDTQHZSA-N 1 2 272.414 0.843 50 0 CCAALO CCc1nn(C)cc1C(=O)O[C@@H](C)C[NH+]1CCOCC1 ZINC000097107104 349629134 /nfs/dbraw/zinc/62/91/34/349629134.db2.gz LEUNXLXPEKKCFE-NSHDSACASA-N 1 2 281.356 0.860 50 0 CCAALO Cc1cnn(-c2cc[nH+]cc2NS(C)(=O)=O)c1 ZINC000097164237 349631241 /nfs/dbraw/zinc/63/12/41/349631241.db2.gz YFOGSEGNFJDFBQ-UHFFFAOYSA-N 1 2 252.299 0.947 50 0 CCAALO C[C@@H]1CN(c2[nH+]cnc3c2cnn3CCO)C[C@H](C)O1 ZINC000097200192 349633276 /nfs/dbraw/zinc/63/32/76/349633276.db2.gz KJGAJTYTXMHMRJ-AOOOYVTPSA-N 1 2 277.328 0.432 50 0 CCAALO O=S(=O)([C@H]1CCOC1)N1CCC[C@@H]1Cn1cc[nH+]c1 ZINC000107057121 349735928 /nfs/dbraw/zinc/73/59/28/349735928.db2.gz LMWOCKFDFYWDFQ-NEPJUHHUSA-N 1 2 285.369 0.466 50 0 CCAALO Cc1nc(CN2CCC[C@@H]([NH2+][C@H]3CCOC3=O)C2)no1 ZINC000106907376 349734602 /nfs/dbraw/zinc/73/46/02/349734602.db2.gz KQPUHLIIJXYHTK-MNOVXSKESA-N 1 2 280.328 0.248 50 0 CCAALO CCn1cc[nH+]c1CN(C)CCN1CCCC1=O ZINC000112703729 349788379 /nfs/dbraw/zinc/78/83/79/349788379.db2.gz JWMLRBXFVOGTAY-UHFFFAOYSA-N 1 2 250.346 0.957 50 0 CCAALO CCn1ccnc1C[N@H+](C)CCN1CCCC1=O ZINC000112703729 349788381 /nfs/dbraw/zinc/78/83/81/349788381.db2.gz JWMLRBXFVOGTAY-UHFFFAOYSA-N 1 2 250.346 0.957 50 0 CCAALO CCn1ccnc1C[N@@H+](C)CCN1CCCC1=O ZINC000112703729 349788384 /nfs/dbraw/zinc/78/83/84/349788384.db2.gz JWMLRBXFVOGTAY-UHFFFAOYSA-N 1 2 250.346 0.957 50 0 CCAALO O=C(CN1CCn2cc[nH+]c2C1)NCc1ccco1 ZINC000097201735 185562624 /nfs/dbraw/zinc/56/26/24/185562624.db2.gz LABQXQWLYZVERI-UHFFFAOYSA-N 1 2 260.297 0.608 50 0 CCAALO O=C1C[C@H]([NH+]2CCC(O)CC2)C(=O)N1c1ccccc1 ZINC000000100609 347939223 /nfs/dbraw/zinc/93/92/23/347939223.db2.gz RLEPHIBPFAKOPF-ZDUSSCGKSA-N 1 2 274.320 0.775 50 0 CCAALO O=C1C[C@H]([NH+]2CCC(O)CC2)C(=O)N1c1ccc(F)cc1 ZINC000000209581 347942381 /nfs/dbraw/zinc/94/23/81/347942381.db2.gz XMWKAKUJKBKUJC-ZDUSSCGKSA-N 1 2 292.310 0.914 50 0 CCAALO CCNc1nc(Nn2cnnc2)nc(NC(C)C)[nH+]1 ZINC000000374830 347945746 /nfs/dbraw/zinc/94/57/46/347945746.db2.gz FUZLTVDZVKIRKJ-UHFFFAOYSA-N 1 2 263.309 0.590 50 0 CCAALO COc1cccc(NC(=O)C[C@H]2[NH2+]CCNC2=O)c1 ZINC000000540123 347950142 /nfs/dbraw/zinc/95/01/42/347950142.db2.gz BSISTFKYVAIKDK-LLVKDONJSA-N 1 2 263.297 0.112 50 0 CCAALO c1cc(C[NH+]2CCN(c3ccc4nnnn4n3)CC2)ccn1 ZINC000012549278 348019738 /nfs/dbraw/zinc/01/97/38/348019738.db2.gz JTJJZIRCHIOACT-UHFFFAOYSA-N 1 2 296.338 0.237 50 0 CCAALO Cc1ccc(CC(=O)NCC[NH+]2CCOCC2)cc1 ZINC000019808127 348070756 /nfs/dbraw/zinc/07/07/56/348070756.db2.gz ZYUUSGWDWOTLNT-UHFFFAOYSA-N 1 2 262.353 0.986 50 0 CCAALO O=C(Cc1ccc(F)cc1)NCC[NH+]1CCOCC1 ZINC000019929741 348074182 /nfs/dbraw/zinc/07/41/82/348074182.db2.gz JSLAPKSUWLMIIT-UHFFFAOYSA-N 1 2 266.316 0.817 50 0 CCAALO CN(C)C(=O)[C@H]1CCCN1c1[nH+]cnc2c1cnn2C ZINC000014280030 348035855 /nfs/dbraw/zinc/03/58/55/348035855.db2.gz BFURWFYEYQODFL-SNVBAGLBSA-N 1 2 274.328 0.420 50 0 CCAALO O=C(OCC[NH+]1CCOCC1)c1ccc(O)cc1 ZINC000019313293 348060171 /nfs/dbraw/zinc/06/01/71/348060171.db2.gz AJSLXVBGYKJOJG-UHFFFAOYSA-N 1 2 251.282 0.881 50 0 CCAALO COc1ncccc1C(=O)NC[C@@H](C)[NH+]1CCOCC1 ZINC000029963710 348117021 /nfs/dbraw/zinc/11/70/21/348117021.db2.gz KCKWFODPFRAFOV-LLVKDONJSA-N 1 2 279.340 0.541 50 0 CCAALO C[C@H](CNS(C)(=O)=O)[NH+]1CCN(c2ccccc2)CC1 ZINC000032440883 348133832 /nfs/dbraw/zinc/13/38/32/348133832.db2.gz OOMUMUHBWRSWQF-CYBMUJFWSA-N 1 2 297.424 0.746 50 0 CCAALO CNC(=O)NC(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000036389684 348166969 /nfs/dbraw/zinc/16/69/69/348166969.db2.gz LGDVGSCQKITOJF-UHFFFAOYSA-N 1 2 294.330 0.403 50 0 CCAALO C[C@@H]1C[N@@H+](CCNC(=O)[C@@H]2CCCO2)C[C@H](C)O1 ZINC000042031767 348264979 /nfs/dbraw/zinc/26/49/79/348264979.db2.gz NNYGXLLMODKWFG-TUAOUCFPSA-N 1 2 256.346 0.391 50 0 CCAALO C[C@@H]1C[N@H+](CCNC(=O)[C@@H]2CCCO2)C[C@H](C)O1 ZINC000042031767 348264983 /nfs/dbraw/zinc/26/49/83/348264983.db2.gz NNYGXLLMODKWFG-TUAOUCFPSA-N 1 2 256.346 0.391 50 0 CCAALO Cc1cc(CN(C)C(=O)NC[C@H](C)[NH+]2CCOCC2)no1 ZINC000044969250 348331116 /nfs/dbraw/zinc/33/11/16/348331116.db2.gz RCONYXORLHLNQF-NSHDSACASA-N 1 2 296.371 0.845 50 0 CCAALO O=C(NCCCn1cc[nH+]c1)[C@@H]1CC(=O)N(C2CC2)C1 ZINC000055531002 348578980 /nfs/dbraw/zinc/57/89/80/348578980.db2.gz ODPDXPTWEVXHHC-LLVKDONJSA-N 1 2 276.340 0.400 50 0 CCAALO OCCN1CC[NH+](C[C@@H](O)c2ccc(F)cc2)CC1 ZINC000057556203 348611799 /nfs/dbraw/zinc/61/17/99/348611799.db2.gz XFMXGQXPZYPLFL-CQSZACIVSA-N 1 2 268.332 0.469 50 0 CCAALO C[N@@H+]1CCO[C@@H](CNC(=O)Cc2ccccc2F)C1 ZINC000058306182 348625334 /nfs/dbraw/zinc/62/53/34/348625334.db2.gz UNDQTALJPZQQSI-LBPRGKRZSA-N 1 2 266.316 0.815 50 0 CCAALO C[N@H+]1CCO[C@@H](CNC(=O)Cc2ccccc2F)C1 ZINC000058306182 348625337 /nfs/dbraw/zinc/62/53/37/348625337.db2.gz UNDQTALJPZQQSI-LBPRGKRZSA-N 1 2 266.316 0.815 50 0 CCAALO CCN(CC)C(=O)C[NH+]1CCN(C(=O)C2CC2)CC1 ZINC000058344655 348626173 /nfs/dbraw/zinc/62/61/73/348626173.db2.gz JRYRUIHYVPNYFJ-UHFFFAOYSA-N 1 2 267.373 0.409 50 0 CCAALO Cn1cc(CCC(=O)N[C@H]2CCc3[nH+]ccn3C2)cn1 ZINC000065463212 348717152 /nfs/dbraw/zinc/71/71/52/348717152.db2.gz YHOHXCVVTYTYBJ-LBPRGKRZSA-N 1 2 273.340 0.680 50 0 CCAALO CN(C)c1cc(CNC(=O)[C@H]2CCC(=O)N2)cc[nH+]1 ZINC000065575805 348722136 /nfs/dbraw/zinc/72/21/36/348722136.db2.gz RJMXOVFISLUMBA-SNVBAGLBSA-N 1 2 262.313 0.042 50 0 CCAALO CC(=O)N1CCC(C(=O)NCCc2[nH+]ccn2C)CC1 ZINC000063487855 348686761 /nfs/dbraw/zinc/68/67/61/348686761.db2.gz PNZOTPDKLYQBDE-UHFFFAOYSA-N 1 2 278.356 0.337 50 0 CCAALO CC[C@H](CNC(=O)Nc1ncn(CC)n1)[NH+]1CCOCC1 ZINC000063868558 348694571 /nfs/dbraw/zinc/69/45/71/348694571.db2.gz ARZPNELBEFYNCM-LLVKDONJSA-N 1 2 296.375 0.530 50 0 CCAALO Cc1cc(NC(=O)C[N@@H+]2CCC[C@H]2Cn2cncn2)on1 ZINC000069484683 348847583 /nfs/dbraw/zinc/84/75/83/348847583.db2.gz NDOAIGSDMGVAFO-NSHDSACASA-N 1 2 290.327 0.678 50 0 CCAALO Cc1cc(NC(=O)C[N@H+]2CCC[C@H]2Cn2cncn2)on1 ZINC000069484683 348847586 /nfs/dbraw/zinc/84/75/86/348847586.db2.gz NDOAIGSDMGVAFO-NSHDSACASA-N 1 2 290.327 0.678 50 0 CCAALO Cc1cc(NC(=O)C[N@@H+]2CCC[C@@H]2Cn2cncn2)on1 ZINC000069484681 348847621 /nfs/dbraw/zinc/84/76/21/348847621.db2.gz NDOAIGSDMGVAFO-LLVKDONJSA-N 1 2 290.327 0.678 50 0 CCAALO Cc1cc(NC(=O)C[N@H+]2CCC[C@@H]2Cn2cncn2)on1 ZINC000069484681 348847624 /nfs/dbraw/zinc/84/76/24/348847624.db2.gz NDOAIGSDMGVAFO-LLVKDONJSA-N 1 2 290.327 0.678 50 0 CCAALO COc1cccc(S(=O)(=O)CC[N@H+](C)CCO)c1 ZINC000069600504 348854803 /nfs/dbraw/zinc/85/48/03/348854803.db2.gz XCXUIUGWQZRDLH-UHFFFAOYSA-N 1 2 273.354 0.393 50 0 CCAALO COc1cccc(S(=O)(=O)CC[N@@H+](C)CCO)c1 ZINC000069600504 348854806 /nfs/dbraw/zinc/85/48/06/348854806.db2.gz XCXUIUGWQZRDLH-UHFFFAOYSA-N 1 2 273.354 0.393 50 0 CCAALO CCOCC[N@@H+]1CCN(CCS(C)(=O)=O)C[C@H]1CC ZINC000069701346 348858280 /nfs/dbraw/zinc/85/82/80/348858280.db2.gz XWKNRXILHDLIBU-CYBMUJFWSA-N 1 2 292.445 0.464 50 0 CCAALO CCOCC[N@H+]1CCN(CCS(C)(=O)=O)C[C@H]1CC ZINC000069701346 348858283 /nfs/dbraw/zinc/85/82/83/348858283.db2.gz 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/nfs/dbraw/zinc/85/89/48/348858948.db2.gz XWKNRXILHDLIBU-ZDUSSCGKSA-N 1 2 292.445 0.464 50 0 CCAALO Cc1cccc(C[N@H+](CCO)[C@H]2CCS(=O)(=O)C2)c1 ZINC000069814790 348862074 /nfs/dbraw/zinc/86/20/74/348862074.db2.gz JAHATBKFEOJVSG-AWEZNQCLSA-N 1 2 283.393 0.976 50 0 CCAALO Cc1cccc(C[N@@H+](CCO)[C@H]2CCS(=O)(=O)C2)c1 ZINC000069814790 348862078 /nfs/dbraw/zinc/86/20/78/348862078.db2.gz JAHATBKFEOJVSG-AWEZNQCLSA-N 1 2 283.393 0.976 50 0 CCAALO CCOC[C@H](O)C[NH+]1CCN(C(=O)c2ccco2)CC1 ZINC000069973886 348868198 /nfs/dbraw/zinc/86/81/98/348868198.db2.gz MDBGYXAQKYSULX-GFCCVEGCSA-N 1 2 282.340 0.435 50 0 CCAALO COc1ccc(C(=O)N[C@@H]2CCc3[nH+]c(C)cn3C2)nn1 ZINC000072291340 348920380 /nfs/dbraw/zinc/92/03/80/348920380.db2.gz DGPITCMKSOCUTJ-SNVBAGLBSA-N 1 2 287.323 0.735 50 0 CCAALO O=C(CNC(=O)c1ccc(F)c(F)c1)NCc1[nH]cc[nH+]1 ZINC000075092664 349020915 /nfs/dbraw/zinc/02/09/15/349020915.db2.gz SEQZEDDUBFIVGR-UHFFFAOYSA-N 1 2 294.261 0.734 50 0 CCAALO O=C1CCCN1CC[NH+]1CCN(CC(F)(F)F)CC1 ZINC000076805708 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354599759 /nfs/dbraw/zinc/59/97/59/354599759.db2.gz SGVCLYSYHOAXCH-UHFFFAOYSA-N 1 2 273.358 0.497 50 0 CCAALO Cc1[nH]ccc1C(=O)N1CCC[N@@H+](CC(=O)N(C)C)CC1 ZINC000363599757 138091741 /nfs/dbraw/zinc/09/17/41/138091741.db2.gz FGFXVZZVIMMMIP-UHFFFAOYSA-N 1 2 292.383 0.559 50 0 CCAALO Cc1[nH]ccc1C(=O)N1CCC[N@H+](CC(=O)N(C)C)CC1 ZINC000363599757 138091742 /nfs/dbraw/zinc/09/17/42/138091742.db2.gz FGFXVZZVIMMMIP-UHFFFAOYSA-N 1 2 292.383 0.559 50 0 CCAALO C[N@@H+]1CCO[C@H](Cn2cnc3cccnc3c2=O)C1 ZINC000584899329 359239041 /nfs/dbraw/zinc/23/90/41/359239041.db2.gz JOLGUWYWEYXWKD-JTQLQIEISA-N 1 2 260.297 0.122 50 0 CCAALO C[N@H+]1CCO[C@H](Cn2cnc3cccnc3c2=O)C1 ZINC000584899329 359239045 /nfs/dbraw/zinc/23/90/45/359239045.db2.gz JOLGUWYWEYXWKD-JTQLQIEISA-N 1 2 260.297 0.122 50 0 CCAALO Cn1cc[nH+]c1CCNC(=O)C(=O)c1cccnc1 ZINC000219671017 189721001 /nfs/dbraw/zinc/72/10/01/189721001.db2.gz LGHBKAKOWRGLFU-UHFFFAOYSA-N 1 2 258.281 0.357 50 0 CCAALO CSCC[C@@H](O)C(=O)NCC1(Cn2cc[nH+]c2)CC1 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O=C(C[C@H]1[NH2+]CCNC1=O)OCCCc1ccccc1 ZINC000036091332 388838814 /nfs/dbraw/zinc/83/88/14/388838814.db2.gz MDPUDXLQJMWVOF-CYBMUJFWSA-N 1 2 276.336 0.641 50 0 CCAALO COC(=O)[C@H]1C[C@H](O)CN1Cc1[nH+]ccn1C(C)C ZINC000188597377 388934512 /nfs/dbraw/zinc/93/45/12/388934512.db2.gz CMHPKUISWKVTPJ-WDEREUQCSA-N 1 2 267.329 0.572 50 0 CCAALO C/C=C/C=C/C(=O)N[C@@H]1CS(=O)(=O)C[C@H]1[NH+]1CCCC1 ZINC000069631409 388950977 /nfs/dbraw/zinc/95/09/77/388950977.db2.gz VQYPGPDAVJIKKH-IYCKEKSSSA-N 1 2 298.408 0.496 50 0 CCAALO Cn1ncc2c1nc[nH+]c2N[C@@H]1CCc2ncnn2C1 ZINC000069700015 388951618 /nfs/dbraw/zinc/95/16/18/388951618.db2.gz PCEUVPPHBPTZMZ-MRVPVSSYSA-N 1 2 270.300 0.382 50 0 CCAALO Cn1ccnc1[C@H]1C[NH2+]CCN1S(=O)(=O)c1ccco1 ZINC000253415946 389268085 /nfs/dbraw/zinc/26/80/85/389268085.db2.gz DXZLNDNKHLBFII-SNVBAGLBSA-N 1 2 296.352 0.348 50 0 CCAALO CN1CC[N@H+](C)[C@H](CNC(=O)Cc2ccsc2)C1 ZINC000264700759 389346842 /nfs/dbraw/zinc/34/68/42/389346842.db2.gz CYPJMLLEQJJPDI-GFCCVEGCSA-N 1 2 267.398 0.653 50 0 CCAALO CN1CC[N@@H+](C)[C@H](CNC(=O)Cc2ccsc2)C1 ZINC000264700759 389346845 /nfs/dbraw/zinc/34/68/45/389346845.db2.gz CYPJMLLEQJJPDI-GFCCVEGCSA-N 1 2 267.398 0.653 50 0 CCAALO C[C@@H](O)[C@H]1CN(c2cc(NC3CC3)[nH+]cn2)CCO1 ZINC000334124713 389456070 /nfs/dbraw/zinc/45/60/70/389456070.db2.gz OFOFTZTXIIITIN-MWLCHTKSSA-N 1 2 264.329 0.637 50 0 CCAALO C[C@@H](O)[C@H]1CN(c2cc(NC3CC3)nc[nH+]2)CCO1 ZINC000334124713 389456074 /nfs/dbraw/zinc/45/60/74/389456074.db2.gz OFOFTZTXIIITIN-MWLCHTKSSA-N 1 2 264.329 0.637 50 0 CCAALO CC[C@H](NC(=O)CN1CCN(C)C1=O)c1[nH]cc(C)[nH+]1 ZINC000426477980 389668698 /nfs/dbraw/zinc/66/86/98/389668698.db2.gz IZPBKTVUCYUUDJ-JTQLQIEISA-N 1 2 279.344 0.653 50 0 CCAALO Cc1c[nH]c([C@H](C)NC(=O)CN2CCN(C)C2=O)[nH+]1 ZINC000426662440 389676382 /nfs/dbraw/zinc/67/63/82/389676382.db2.gz PBJSNGJUAWWCNS-VIFPVBQESA-N 1 2 265.317 0.263 50 0 CCAALO C[C@H](C(N)=O)[NH+]1CCN(c2ccccc2F)CC1 ZINC000015480175 134694989 /nfs/dbraw/zinc/69/49/89/134694989.db2.gz 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/nfs/dbraw/zinc/95/67/33/170956733.db2.gz BPTSETPBOXPPTB-LBPRGKRZSA-N 1 2 267.325 0.767 50 0 CCAALO CN1CC[NH+](C[C@@H](O)COc2ccccc2F)CC1 ZINC000020295291 171135419 /nfs/dbraw/zinc/13/54/19/171135419.db2.gz KFWBSDDHURYSQJ-GFCCVEGCSA-N 1 2 268.332 0.813 50 0 CCAALO CCOc1nn(CC)cc1C(=O)N1CC[NH+](C)CC1 ZINC000022765323 171398526 /nfs/dbraw/zinc/39/85/26/171398526.db2.gz JJATVDRZPUUFDJ-UHFFFAOYSA-N 1 2 266.345 0.689 50 0 CCAALO CC(C)n1ccnc1C[N@@H+]1CC[C@](O)(c2cn[nH]n2)C1 ZINC000284812326 196136005 /nfs/dbraw/zinc/13/60/05/196136005.db2.gz NMINFYWNFZKDDF-CYBMUJFWSA-N 1 2 276.344 0.676 50 0 CCAALO CC(C)n1ccnc1C[N@H+]1CC[C@](O)(c2cn[nH]n2)C1 ZINC000284812326 196136007 /nfs/dbraw/zinc/13/60/07/196136007.db2.gz NMINFYWNFZKDDF-CYBMUJFWSA-N 1 2 276.344 0.676 50 0 CCAALO O=C(c1ccc2n[nH]cc2c1)N1CC[NH+](CCO)CC1 ZINC000035609665 172294718 /nfs/dbraw/zinc/29/47/18/172294718.db2.gz QHSOKFJHTCOETA-UHFFFAOYSA-N 1 2 274.324 0.313 50 0 CCAALO C[C@@H](C(=O)NCCc1cn2ccccc2[nH+]1)S(C)(=O)=O ZINC000040540826 174322472 /nfs/dbraw/zinc/32/24/72/174322472.db2.gz YYVYCRUDLFQITO-JTQLQIEISA-N 1 2 295.364 0.426 50 0 CCAALO COC(=O)[C@@H]1C[C@H](OC(=O)c2cccnc2)C[NH2+]1 ZINC000042769523 174870795 /nfs/dbraw/zinc/87/07/95/174870795.db2.gz IIANELGQDRUSLM-UWVGGRQHSA-N 1 2 250.254 0.142 50 0 CCAALO CN(C)S(=O)(=O)N1CC[NH+](CCc2ccccn2)CC1 ZINC000044914153 175276123 /nfs/dbraw/zinc/27/61/23/175276123.db2.gz XDEKDMRRKPDAQJ-UHFFFAOYSA-N 1 2 298.412 0.048 50 0 CCAALO NC(=O)C[N@@H+]1CCCN(C(=O)C2CCCC2)CC1 ZINC000046065102 175391125 /nfs/dbraw/zinc/39/11/25/175391125.db2.gz CKHCGLWADHJHHR-UHFFFAOYSA-N 1 2 253.346 0.196 50 0 CCAALO NC(=O)C[N@H+]1CCCN(C(=O)C2CCCC2)CC1 ZINC000046065102 175391126 /nfs/dbraw/zinc/39/11/26/175391126.db2.gz CKHCGLWADHJHHR-UHFFFAOYSA-N 1 2 253.346 0.196 50 0 CCAALO CC(C)(C)c1nc(C[N@H+]2C[C@@H]3C[C@H](O)[C@@H](O)C[C@@H]3C2)no1 ZINC000072148501 176325601 /nfs/dbraw/zinc/32/56/01/176325601.db2.gz NHIQZAHJFLDYHF-USZNOCQGSA-N 1 2 295.383 0.931 50 0 CCAALO CC(C)(C)c1nc(C[N@@H+]2C[C@@H]3C[C@H](O)[C@@H](O)C[C@@H]3C2)no1 ZINC000072148501 176325602 /nfs/dbraw/zinc/32/56/02/176325602.db2.gz NHIQZAHJFLDYHF-USZNOCQGSA-N 1 2 295.383 0.931 50 0 CCAALO OC[C@H]1CC[N@H+](Cc2noc(-c3ccccc3)n2)C[C@@H]1O ZINC000072172845 176333611 /nfs/dbraw/zinc/33/36/11/176333611.db2.gz GINUAIBRHCTRIC-OLZOCXBDSA-N 1 2 289.335 0.912 50 0 CCAALO OC[C@H]1CC[N@@H+](Cc2noc(-c3ccccc3)n2)C[C@@H]1O ZINC000072172845 176333612 /nfs/dbraw/zinc/33/36/12/176333612.db2.gz GINUAIBRHCTRIC-OLZOCXBDSA-N 1 2 289.335 0.912 50 0 CCAALO Cc1nnc2n1C[C@H](CNc1[nH+]cnc3c1cnn3C)CC2 ZINC000072276443 176356626 /nfs/dbraw/zinc/35/66/26/176356626.db2.gz XQICXGXSPZUYTJ-JTQLQIEISA-N 1 2 298.354 0.938 50 0 CCAALO O[C@H](C[C@@H](O)c1ccccc1)C[NH+]1CCOCC1 ZINC000082055891 544484506 /nfs/dbraw/zinc/48/45/06/544484506.db2.gz BOEAGPFECFVNRK-ZIAGYGMSSA-N 1 2 251.326 0.803 50 0 CCAALO CC(=O)N[C@@H]1CCCN(c2ncnc3c2C[N@H+](C)CC3)C1 ZINC000097212225 277046923 /nfs/dbraw/zinc/04/69/23/277046923.db2.gz VQYZXZZNGNVORV-GFCCVEGCSA-N 1 2 289.383 0.569 50 0 CCAALO CC(=O)N[C@@H]1CCCN(c2ncnc3c2C[N@@H+](C)CC3)C1 ZINC000097212225 277046925 /nfs/dbraw/zinc/04/69/25/277046925.db2.gz VQYZXZZNGNVORV-GFCCVEGCSA-N 1 2 289.383 0.569 50 0 CCAALO CC(=O)N1[C@H]([NH2+]CC(N)=O)C[C@@H](C)N1c1ccccc1 ZINC000013847935 278075631 /nfs/dbraw/zinc/07/56/31/278075631.db2.gz XIKFHJBQBYLPKB-YGRLFVJLSA-N 1 2 276.340 0.450 50 0 CCAALO Cn1ncc2c1nc[nH+]c2N1CCC2(CC1)OCCO2 ZINC000026705305 279414669 /nfs/dbraw/zinc/41/46/69/279414669.db2.gz RHSGYPQAYLMLQE-UHFFFAOYSA-N 1 2 275.312 0.707 50 0 CCAALO Cn1c(O)c([C@H]2[NH2+]CCc3ccccc32)c(=O)n(C)c1=O ZINC000020113209 302897301 /nfs/dbraw/zinc/89/73/01/302897301.db2.gz YHTABYITLXLOPB-LBPRGKRZSA-N 1 2 287.319 0.025 50 0 biogenic CCAALO CC(C)[C@@H](NS(=O)(=O)c1cn(C)cn1)c1[nH+]ccn1C ZINC000534584248 328312670 /nfs/dbraw/zinc/31/26/70/328312670.db2.gz PIXOUIXCKGYEBY-LLVKDONJSA-N 1 2 297.384 0.829 50 0 CCAALO Cc1ccccc1OC[C@H](O)C(=O)NCCc1[nH]cc[nH+]1 ZINC000534655489 328339709 /nfs/dbraw/zinc/33/97/09/328339709.db2.gz AWSAYVHDSVNCFY-LBPRGKRZSA-N 1 2 289.335 0.817 50 0 CCAALO C[NH2+]N1NC(=O)Oc2ncn(-c3ccc(F)cc3)c21 ZINC000005489703 326815906 /nfs/dbraw/zinc/81/59/06/326815906.db2.gz MPACITGRMBLOAF-UHFFFAOYSA-N 1 2 263.232 0.969 50 0 CCAALO Cc1nonc1C[NH+]1CCC2(CNC(=O)O2)CC1 ZINC000670454129 545236234 /nfs/dbraw/zinc/23/62/34/545236234.db2.gz AVZMHVGIOVSWBI-UHFFFAOYSA-N 1 2 252.274 0.452 50 0 CCAALO CCN(CC)S(=O)(=O)NCc1c[nH+]cn1CCOC ZINC000824466014 821631690 /nfs/dbraw/zinc/63/16/90/821631690.db2.gz BFIPLVGMNZVYAI-UHFFFAOYSA-N 1 2 290.389 0.206 50 0 CCAALO CSC[C@@H](C)C(=O)NCC[N@@H+]1CCC2(C1)OCCO2 ZINC000585131415 839617814 /nfs/dbraw/zinc/61/78/14/839617814.db2.gz VLWQBOIQBSXIPU-LLVKDONJSA-N 1 2 288.413 0.551 50 0 CCAALO CSC[C@@H](C)C(=O)NCC[N@H+]1CCC2(C1)OCCO2 ZINC000585131415 839617818 /nfs/dbraw/zinc/61/78/18/839617818.db2.gz VLWQBOIQBSXIPU-LLVKDONJSA-N 1 2 288.413 0.551 50 0 CCAALO Cn1cccc1C(=O)NCC[N@@H+]1CCC2(C1)OCCO2 ZINC000585131219 839618035 /nfs/dbraw/zinc/61/80/35/839618035.db2.gz OYHTZRHLVSQZEI-UHFFFAOYSA-N 1 2 279.340 0.204 50 0 CCAALO Cn1cccc1C(=O)NCC[N@H+]1CCC2(C1)OCCO2 ZINC000585131219 839618045 /nfs/dbraw/zinc/61/80/45/839618045.db2.gz OYHTZRHLVSQZEI-UHFFFAOYSA-N 1 2 279.340 0.204 50 0 CCAALO Cc1nc(CN2CC[NH+](CCN3CCCC3=O)CC2)no1 ZINC000095959687 185043960 /nfs/dbraw/zinc/04/39/60/185043960.db2.gz ZIXWCLRPVLCRCA-UHFFFAOYSA-N 1 2 293.371 0.118 50 0 CCAALO Cc1cc(C(=O)N2CC[NH+](C[C@@H]3CCCO3)CC2)on1 ZINC000095964392 185045018 /nfs/dbraw/zinc/04/50/18/185045018.db2.gz QBSFZCOKZPCITQ-LBPRGKRZSA-N 1 2 279.340 0.920 50 0 CCAALO Cc1nc(CN2CC[NH+](Cc3ccc(CO)o3)CC2)no1 ZINC000093274176 349535227 /nfs/dbraw/zinc/53/52/27/349535227.db2.gz UDADJYCEEWAZJC-UHFFFAOYSA-N 1 2 292.339 0.781 50 0 CCAALO Cc1cnc(N2CCN(Cc3[nH+]ccn3C)CC2)nc1 ZINC000095365882 349603253 /nfs/dbraw/zinc/60/32/53/349603253.db2.gz VIBVRQJBJXJZIA-UHFFFAOYSA-N 1 2 272.356 0.841 50 0 CCAALO CN(C)C(=O)C[N@H+](CCS(C)(=O)=O)C(C)(C)C ZINC000095428216 349609966 /nfs/dbraw/zinc/60/99/66/349609966.db2.gz ACAJMBMYZLFGHT-UHFFFAOYSA-N 1 2 264.391 0.220 50 0 CCAALO CN(C)C(=O)C[N@@H+](CCS(C)(=O)=O)C(C)(C)C ZINC000095428216 349609968 /nfs/dbraw/zinc/60/99/68/349609968.db2.gz ACAJMBMYZLFGHT-UHFFFAOYSA-N 1 2 264.391 0.220 50 0 CCAALO COC(=O)CC[N@@H+]1CCN(CC2CCCC2)C(=O)C1 ZINC000095436532 349610734 /nfs/dbraw/zinc/61/07/34/349610734.db2.gz GJSFWUKEZTUYEQ-UHFFFAOYSA-N 1 2 268.357 0.884 50 0 CCAALO COC(=O)CC[N@H+]1CCN(CC2CCCC2)C(=O)C1 ZINC000095436532 349610737 /nfs/dbraw/zinc/61/07/37/349610737.db2.gz GJSFWUKEZTUYEQ-UHFFFAOYSA-N 1 2 268.357 0.884 50 0 CCAALO CC(C)C(=O)Nc1c[nH+]c(N2CCOCC2)nc1N(C)C ZINC000096121414 349617885 /nfs/dbraw/zinc/61/78/85/349617885.db2.gz BXGZTCIANZPIDV-UHFFFAOYSA-N 1 2 293.371 0.974 50 0 CCAALO COCCNC(=O)CN1CCN(c2ccc(C)c[nH+]2)CC1 ZINC000096429097 349619306 /nfs/dbraw/zinc/61/93/06/349619306.db2.gz GSSBKOYWMMAZOF-UHFFFAOYSA-N 1 2 292.383 0.275 50 0 CCAALO COCCNC(=O)C[NH+]1CCN(c2ccc(C)cn2)CC1 ZINC000096429097 349619312 /nfs/dbraw/zinc/61/93/12/349619312.db2.gz GSSBKOYWMMAZOF-UHFFFAOYSA-N 1 2 292.383 0.275 50 0 CCAALO COC(=O)[C@@H]1CCC[C@@H]1C(=O)NCc1[nH]cc[nH+]1 ZINC000097048349 349624993 /nfs/dbraw/zinc/62/49/93/349624993.db2.gz HNCVDQFTMYLZRP-DTWKUNHWSA-N 1 2 251.286 0.615 50 0 CCAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)C2 ZINC000097198445 349633201 /nfs/dbraw/zinc/63/32/01/349633201.db2.gz YLIZOTULUXKDCU-MNOVXSKESA-N 1 2 297.380 0.057 50 0 CCAALO CCCC[N@@H+]1CNc2c(c(=O)n(C)c(=O)n2C)C1 ZINC000002115291 347965047 /nfs/dbraw/zinc/96/50/47/347965047.db2.gz FYELBQLFHQEMJT-UHFFFAOYSA-N 1 2 252.318 0.069 50 0 biogenic CCAALO CCCC[N@H+]1CNc2c(c(=O)n(C)c(=O)n2C)C1 ZINC000002115291 347965048 /nfs/dbraw/zinc/96/50/48/347965048.db2.gz FYELBQLFHQEMJT-UHFFFAOYSA-N 1 2 252.318 0.069 50 0 biogenic CCAALO Cc1ccc(NC(=O)C[C@H]2[NH2+]CCNC2=O)c(C)c1 ZINC000004357165 347994413 /nfs/dbraw/zinc/99/44/13/347994413.db2.gz OBMGXFWGABZVEW-GFCCVEGCSA-N 1 2 261.325 0.720 50 0 CCAALO C[C@@H]1CN(CC(=O)NCCCn2cc[nH+]c2)C[C@H](C)O1 ZINC000019791342 348070100 /nfs/dbraw/zinc/07/01/00/348070100.db2.gz QVSYULQEGDAVAT-BETUJISGSA-N 1 2 280.372 0.499 50 0 CCAALO CS(=O)(=O)NCc1ccccc1-n1cc[nH+]c1 ZINC000019934498 348074130 /nfs/dbraw/zinc/07/41/30/348074130.db2.gz SHYWCJHAUYZYAP-UHFFFAOYSA-N 1 2 251.311 0.922 50 0 CCAALO C[NH+]1CCN(c2ccc(S(C)(=O)=O)c(N)c2)CC1 ZINC000015443189 348040986 /nfs/dbraw/zinc/04/09/86/348040986.db2.gz PBZZYGNLAYOKNJ-UHFFFAOYSA-N 1 2 269.370 0.424 50 0 CCAALO O=C1c2ccccc2C(=O)N1C[C@@H](O)Cn1cc[nH+]c1 ZINC000034285409 348149987 /nfs/dbraw/zinc/14/99/87/348149987.db2.gz ABUWJLFYAOBREB-JTQLQIEISA-N 1 2 271.276 0.540 50 0 CCAALO CC[C@](C)(CNS(C)(=O)=O)[NH+]1CCOCC1 ZINC000042169076 348267685 /nfs/dbraw/zinc/26/76/85/348267685.db2.gz JSJQKICEYFYWSA-SNVBAGLBSA-N 1 2 250.364 0.037 50 0 CCAALO O=S(=O)(N1CCCC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000042665989 348287817 /nfs/dbraw/zinc/28/78/17/348287817.db2.gz XWXUTWUOSNJZIS-UHFFFAOYSA-N 1 2 296.396 0.544 50 0 CCAALO COC(=O)[C@@H]1C[C@H](OC(=O)c2ccncc2)C[NH2+]1 ZINC000042768339 348293870 /nfs/dbraw/zinc/29/38/70/348293870.db2.gz MSYWICOGEBPRPZ-UWVGGRQHSA-N 1 2 250.254 0.142 50 0 CCAALO COC(=O)[C@@H]1C[C@H](Oc2ccc(NC(C)=O)cc2)C[NH2+]1 ZINC000042783181 348294629 /nfs/dbraw/zinc/29/46/29/348294629.db2.gz OBRGWEGPLMWKLP-STQMWFEESA-N 1 2 278.308 0.927 50 0 CCAALO Cn1cc(S(=O)(=O)NC[C@@H](c2ccco2)[NH+](C)C)cn1 ZINC000046033627 348347280 /nfs/dbraw/zinc/34/72/80/348347280.db2.gz HSCSWJJCHGRPNJ-NSHDSACASA-N 1 2 298.368 0.594 50 0 CCAALO CNC(=O)[C@@H](C)[NH+]1CCN(c2ccccc2OC)CC1 ZINC000057318504 348606853 /nfs/dbraw/zinc/60/68/53/348606853.db2.gz RVMCTLDIILESSF-GFCCVEGCSA-N 1 2 277.368 0.952 50 0 CCAALO COCC(=O)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000058004841 348620507 /nfs/dbraw/zinc/62/05/07/348620507.db2.gz NBPNVWNJBQPIFJ-UHFFFAOYSA-N 1 2 290.363 0.912 50 0 CCAALO CCN1C[C@H](C(=O)N[C@@H](C)Cn2cc[nH+]c2)CC1=O ZINC000065390738 348712678 /nfs/dbraw/zinc/71/26/78/348712678.db2.gz QKBZOEVLHKKABX-WDEREUQCSA-N 1 2 264.329 0.256 50 0 CCAALO O=C(NCCc1[nH]cc[nH+]1)[C@H]1CC(=O)N(C2CCCC2)C1 ZINC000065425949 348715123 /nfs/dbraw/zinc/71/51/23/348715123.db2.gz SWUIPPRVIQGZJC-NSHDSACASA-N 1 2 290.367 0.860 50 0 CCAALO C[N@@H+]1CCO[C@H](CNC(=O)CSCc2ccncc2)C1 ZINC000065554009 348721241 /nfs/dbraw/zinc/72/12/41/348721241.db2.gz PIUIDKFCBAJBGZ-CYBMUJFWSA-N 1 2 295.408 0.762 50 0 CCAALO C[N@H+]1CCO[C@H](CNC(=O)CSCc2ccncc2)C1 ZINC000065554009 348721244 /nfs/dbraw/zinc/72/12/44/348721244.db2.gz PIUIDKFCBAJBGZ-CYBMUJFWSA-N 1 2 295.408 0.762 50 0 CCAALO CCSC[C@@H](C)[NH2+]CCn1[nH]c(=O)ccc1=O ZINC000067743018 348784228 /nfs/dbraw/zinc/78/42/28/348784228.db2.gz VIHZFEPAXLXWDH-SECBINFHSA-N 1 2 257.359 0.680 50 0 CCAALO CC[C@H]1C[N@H+](CCn2cncn2)CCN1CCOC ZINC000069842247 348863337 /nfs/dbraw/zinc/86/33/37/348863337.db2.gz AVRXCSAOFGBKDK-ZDUSSCGKSA-N 1 2 267.377 0.321 50 0 CCAALO CC[C@H]1C[N@@H+](CCn2cncn2)CCN1CCOC ZINC000069842247 348863338 /nfs/dbraw/zinc/86/33/38/348863338.db2.gz AVRXCSAOFGBKDK-ZDUSSCGKSA-N 1 2 267.377 0.321 50 0 CCAALO C[C@H](C(=O)N[C@@H]1CCc2[nH+]ccn2C1)n1cncn1 ZINC000072278852 348918848 /nfs/dbraw/zinc/91/88/48/348918848.db2.gz SRZLFIQJANPSBG-NXEZZACHSA-N 1 2 260.301 0.167 50 0 CCAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)[C@@H](C)n1cncn1)C2 ZINC000072278974 348918899 /nfs/dbraw/zinc/91/88/99/348918899.db2.gz UQHARHJORZDZAT-GHMZBOCLSA-N 1 2 274.328 0.475 50 0 CCAALO CC(C)Cn1cc[nH+]c1CNC(=O)N[C@@H](C)CO ZINC000074534546 348994290 /nfs/dbraw/zinc/99/42/90/348994290.db2.gz PAQLYKGPEXJMHX-JTQLQIEISA-N 1 2 254.334 0.719 50 0 CCAALO C[C@H]1C[C@H]([NH+]2CCC(N3CCN(C)C3=O)CC2)C(=O)O1 ZINC000075131522 349024271 /nfs/dbraw/zinc/02/42/71/349024271.db2.gz QJYDWJAAMFLFPH-JQWIXIFHSA-N 1 2 281.356 0.522 50 0 CCAALO CC(C)Oc1ccc(C(=O)N2CC[NH+](CCO)CC2)cn1 ZINC000075572439 349038680 /nfs/dbraw/zinc/03/86/80/349038680.db2.gz NQVPHJQIMGBWGA-UHFFFAOYSA-N 1 2 293.367 0.619 50 0 CCAALO CC[C@@H](C(N)=O)[N@@H+]1CC(=O)N(C(C)C)C(C)(C)C1 ZINC000075925080 349058019 /nfs/dbraw/zinc/05/80/19/349058019.db2.gz 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CCCn1ccnc1C[N@H+]1CC[C@H](CO)[C@H](O)C1 ZINC000072164563 176331254 /nfs/dbraw/zinc/33/12/54/176331254.db2.gz XNYQGKXUOUYZKE-VXGBXAGGSA-N 1 2 253.346 0.468 50 0 CCAALO Cc1cc(OCC(=O)N[C@H]2CCc3[nH+]ccn3C2)no1 ZINC000072278618 176357427 /nfs/dbraw/zinc/35/74/27/176357427.db2.gz CVPZJTULPHBXDI-JTQLQIEISA-N 1 2 276.296 0.690 50 0 CCAALO O=C(CCCn1cncn1)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000072278781 176357431 /nfs/dbraw/zinc/35/74/31/176357431.db2.gz VRDJHJWDWDEXHO-LLVKDONJSA-N 1 2 274.328 0.386 50 0 CCAALO Cc1nnc([C@@H](C)[N@@H+]2CCc3nn(C)c(=O)cc3C2)o1 ZINC000072302295 176364868 /nfs/dbraw/zinc/36/48/68/176364868.db2.gz RFAPKSPKGKKDNK-MRVPVSSYSA-N 1 2 275.312 0.591 50 0 CCAALO Cc1nnc([C@@H](C)[N@H+]2CCc3nn(C)c(=O)cc3C2)o1 ZINC000072302295 176364870 /nfs/dbraw/zinc/36/48/70/176364870.db2.gz RFAPKSPKGKKDNK-MRVPVSSYSA-N 1 2 275.312 0.591 50 0 CCAALO COCCOCC(=O)N1CCC[C@@H](c2[nH]cc[nH+]2)C1 ZINC000077378504 177260751 /nfs/dbraw/zinc/26/07/51/177260751.db2.gz LSNKVEGIWXFJJI-LLVKDONJSA-N 1 2 267.329 0.779 50 0 CCAALO C[C@@H]1C[C@H]([N@@H+]2CCC[C@H](c3cc(C(N)=O)[nH]n3)C2)C(=O)O1 ZINC000084685930 544492478 /nfs/dbraw/zinc/49/24/78/544492478.db2.gz AJOWCBWPDYLUGJ-PTRXPTGYSA-N 1 2 292.339 0.392 50 0 CCAALO C[C@@H]1C[C@H]([N@H+]2CCC[C@H](c3cc(C(N)=O)[nH]n3)C2)C(=O)O1 ZINC000084685930 544492480 /nfs/dbraw/zinc/49/24/80/544492480.db2.gz AJOWCBWPDYLUGJ-PTRXPTGYSA-N 1 2 292.339 0.392 50 0 CCAALO Cn1ccnc1C[NH+]1CCC(N2CCN(C)C2=O)CC1 ZINC000089761433 544518536 /nfs/dbraw/zinc/51/85/36/544518536.db2.gz MRYCXIRSWRLLCF-UHFFFAOYSA-N 1 2 277.372 0.752 50 0 CCAALO CCO[C@H]1COC[C@@H]1Nc1nc2c(cnn2C)c(N)[nH+]1 ZINC000534669424 420412736 /nfs/dbraw/zinc/41/27/36/420412736.db2.gz SCFAEVJIJSHVIV-IUCAKERBSA-N 1 2 278.316 0.161 50 0 CCAALO C[C@@H]1[C@H]([NH+]2CCOCC2)CCN1C(=O)c1ccnnc1 ZINC000290977551 289047905 /nfs/dbraw/zinc/04/79/05/289047905.db2.gz RKAQHASYVXABTR-DGCLKSJQSA-N 1 2 276.340 0.412 50 0 CCAALO Cc1[nH+]c2ccccc2n1CC(=O)NCCn1ccnn1 ZINC000534644766 328330392 /nfs/dbraw/zinc/33/03/92/328330392.db2.gz OMXNGLNYMZHRHM-UHFFFAOYSA-N 1 2 284.323 0.753 50 0 CCAALO CCc1nnc(CN2CC[NH+](CC(=O)NC(C)C)CC2)[nH]1 ZINC000157551139 522310348 /nfs/dbraw/zinc/31/03/48/522310348.db2.gz CORQHIHZFACSDM-UHFFFAOYSA-N 1 2 294.403 0.009 50 0 CCAALO Cn1ccnc1CC[NH+]1CCN(C(=O)C2CCC2)CC1 ZINC000670443478 545235430 /nfs/dbraw/zinc/23/54/30/545235430.db2.gz CRFOYCVOULHPBU-UHFFFAOYSA-N 1 2 276.384 0.907 50 0 CCAALO C[C@@H](NC(=O)C1(Cn2cc[nH+]c2)CC1)C(C)(C)O ZINC000670453644 545236132 /nfs/dbraw/zinc/23/61/32/545236132.db2.gz JZSAKUBMNBFKSL-SNVBAGLBSA-N 1 2 251.330 0.939 50 0 CCAALO CC(C)OCC(=O)N1CC[C@H]([NH+]2CCN(C)CC2)C1 ZINC000670451953 545236217 /nfs/dbraw/zinc/23/62/17/545236217.db2.gz PNYQYMOWNJOLNF-ZDUSSCGKSA-N 1 2 269.389 0.260 50 0 CCAALO COc1nc(NC[C@H]2C[N@H+](C)CCO2)ncc1F ZINC000670473401 545237465 /nfs/dbraw/zinc/23/74/65/545237465.db2.gz DPWJNBDGMJTSTH-QMMMGPOBSA-N 1 2 256.281 0.367 50 0 CCAALO COc1nc(NC[C@H]2C[N@@H+](C)CCO2)ncc1F ZINC000670473401 545237466 /nfs/dbraw/zinc/23/74/66/545237466.db2.gz DPWJNBDGMJTSTH-QMMMGPOBSA-N 1 2 256.281 0.367 50 0 CCAALO CC1(C)C[N@H+](CC[C@@H]2CCS(=O)(=O)C2)CCO1 ZINC000677673303 545370524 /nfs/dbraw/zinc/37/05/24/545370524.db2.gz BONJMLBKHCCPCE-LLVKDONJSA-N 1 2 261.387 0.922 50 0 CCAALO CC1(C)C[N@@H+](CC[C@@H]2CCS(=O)(=O)C2)CCO1 ZINC000677673303 545370525 /nfs/dbraw/zinc/37/05/25/545370525.db2.gz BONJMLBKHCCPCE-LLVKDONJSA-N 1 2 261.387 0.922 50 0 CCAALO Cn1nc2c(c1C[NH2+][C@H]1CS(=O)(=O)C1(C)C)CCCC2 ZINC000685943510 545870620 /nfs/dbraw/zinc/87/06/20/545870620.db2.gz SNDRMIQJLLVKOI-ZDUSSCGKSA-N 1 2 297.424 0.964 50 0 CCAALO CN(CC(=O)N(C)CCn1cc[nH+]c1)Cc1cccnc1 ZINC000823674925 821530216 /nfs/dbraw/zinc/53/02/16/821530216.db2.gz GZADMFQDUVHNJN-UHFFFAOYSA-N 1 2 287.367 0.869 50 0 CCAALO CC(C)Oc1cc(N[C@H]2CCNC2=O)nc(N)[nH+]1 ZINC000065457566 822337952 /nfs/dbraw/zinc/33/79/52/822337952.db2.gz SBUJYJZCDYHFMI-ZETCQYMHSA-N 1 2 251.290 0.146 50 0 CCAALO O=C(Cn1cc[nH+]c1-c1ccccc1)N1CC(O)C1 ZINC000095522771 185004082 /nfs/dbraw/zinc/00/40/82/185004082.db2.gz OLMWMPGFWTZBNU-UHFFFAOYSA-N 1 2 257.293 0.753 50 0 CCAALO COC(=O)[C@@H]1C[C@H](OC)CC[N@@H+]1CCN1CCCC1=O ZINC000095994235 185059598 /nfs/dbraw/zinc/05/95/98/185059598.db2.gz GHMFAZBYMHKLBW-NEPJUHHUSA-N 1 2 284.356 0.261 50 0 CCAALO COC(=O)[C@@H]1C[C@H](OC)CC[N@H+]1CCN1CCCC1=O ZINC000095994235 185059600 /nfs/dbraw/zinc/05/96/00/185059600.db2.gz GHMFAZBYMHKLBW-NEPJUHHUSA-N 1 2 284.356 0.261 50 0 CCAALO O=C(CN1CCc2c([nH+]cn2C2CC2)C1)NC1CC1 ZINC000095373410 349603768 /nfs/dbraw/zinc/60/37/68/349603768.db2.gz FDUZILPAHIGMHT-UHFFFAOYSA-N 1 2 260.341 0.855 50 0 CCAALO CCCc1noc(CN2CC[NH+](CC(=O)N(C)C)CC2)n1 ZINC000096838495 185116462 /nfs/dbraw/zinc/11/64/62/185116462.db2.gz JVGJHVKFDWXUDC-UHFFFAOYSA-N 1 2 295.387 0.228 50 0 CCAALO CN(CCc1nccs1)C(=O)NCC[NH+]1CCOCC1 ZINC000095435236 349611206 /nfs/dbraw/zinc/61/12/06/349611206.db2.gz KNINBLVPKTUKMC-UHFFFAOYSA-N 1 2 298.412 0.659 50 0 CCAALO O=S(=O)(C[C@H]1CCCCO1)NCCCn1cc[nH+]c1 ZINC000095459698 349612639 /nfs/dbraw/zinc/61/26/39/349612639.db2.gz PYQKWBLBPDSVPG-GFCCVEGCSA-N 1 2 287.385 0.762 50 0 CCAALO Cc1cccc(NC(=O)NC[C@@H]2C[N@H+](C)CCO2)n1 ZINC000097142808 349630351 /nfs/dbraw/zinc/63/03/51/349630351.db2.gz SXNFSGODAOWRAP-LLVKDONJSA-N 1 2 264.329 0.842 50 0 CCAALO Cc1cccc(NC(=O)NC[C@@H]2C[N@@H+](C)CCO2)n1 ZINC000097142808 349630352 /nfs/dbraw/zinc/63/03/52/349630352.db2.gz SXNFSGODAOWRAP-LLVKDONJSA-N 1 2 264.329 0.842 50 0 CCAALO CCOc1ncnc2c1C[N@H+](CCN1CCCC1=O)CC2 ZINC000097201950 349634042 /nfs/dbraw/zinc/63/40/42/349634042.db2.gz IXTPIWWZOJSOSR-UHFFFAOYSA-N 1 2 290.367 0.856 50 0 CCAALO CCOc1ncnc2c1C[N@@H+](CCN1CCCC1=O)CC2 ZINC000097201950 349634045 /nfs/dbraw/zinc/63/40/45/349634045.db2.gz IXTPIWWZOJSOSR-UHFFFAOYSA-N 1 2 290.367 0.856 50 0 CCAALO COCCn1cnnc1CN(C)Cc1c[nH+]c(C)[nH]1 ZINC000097475474 349642665 /nfs/dbraw/zinc/64/26/65/349642665.db2.gz JUJXVNHWWUKICX-UHFFFAOYSA-N 1 2 264.333 0.588 50 0 CCAALO COCCn1cnnc1CN(C)Cc1c[nH]c(C)[nH+]1 ZINC000097475474 349642668 /nfs/dbraw/zinc/64/26/68/349642668.db2.gz JUJXVNHWWUKICX-UHFFFAOYSA-N 1 2 264.333 0.588 50 0 CCAALO Cn1c(C[N@@H+]2CCO[C@H](C(N)=O)C2)cc2ccccc21 ZINC000097532656 349643567 /nfs/dbraw/zinc/64/35/67/349643567.db2.gz BLUVRKWEBYVPTP-AWEZNQCLSA-N 1 2 273.336 0.864 50 0 CCAALO Cn1c(C[N@H+]2CCO[C@H](C(N)=O)C2)cc2ccccc21 ZINC000097532656 349643569 /nfs/dbraw/zinc/64/35/69/349643569.db2.gz BLUVRKWEBYVPTP-AWEZNQCLSA-N 1 2 273.336 0.864 50 0 CCAALO Nc1[nH+]cnc(N2CCC(N3CCNC3=O)CC2)c1Cl ZINC000253418131 352534509 /nfs/dbraw/zinc/53/45/09/352534509.db2.gz LDYPRWYIVRSWAI-UHFFFAOYSA-N 1 2 296.762 0.706 50 0 CCAALO Nc1nc[nH+]c(N2CCC(N3CCNC3=O)CC2)c1Cl ZINC000253418131 352534516 /nfs/dbraw/zinc/53/45/16/352534516.db2.gz LDYPRWYIVRSWAI-UHFFFAOYSA-N 1 2 296.762 0.706 50 0 CCAALO CCn1cc(C[N@@H+]2CCCN(S(C)(=O)=O)CC2)cn1 ZINC000112707488 349788549 /nfs/dbraw/zinc/78/85/49/349788549.db2.gz CFFKSWSMGOMSLF-UHFFFAOYSA-N 1 2 286.401 0.370 50 0 CCAALO CCn1cc(C[N@H+]2CCCN(S(C)(=O)=O)CC2)cn1 ZINC000112707488 349788551 /nfs/dbraw/zinc/78/85/51/349788551.db2.gz CFFKSWSMGOMSLF-UHFFFAOYSA-N 1 2 286.401 0.370 50 0 CCAALO O=C1[C@@H]2CC=C(Cl)C[C@@H]2C(=O)N1CC[NH+]1CCOCC1 ZINC000000105252 347938948 /nfs/dbraw/zinc/93/89/48/347938948.db2.gz ZFVOIDZFVVBEQC-NEPJUHHUSA-N 1 2 298.770 0.836 50 0 CCAALO O=C(C[C@@H]1[NH2+]CCNC1=O)Nc1ccc(F)cc1 ZINC000000533843 347949657 /nfs/dbraw/zinc/94/96/57/347949657.db2.gz FUGCPGSWUPZYDI-JTQLQIEISA-N 1 2 251.261 0.242 50 0 CCAALO CCc1ccccc1NC(=O)C[C@H]1[NH2+]CCNC1=O ZINC000004537524 347997436 /nfs/dbraw/zinc/99/74/36/347997436.db2.gz RMQFTRVOJLPICI-GFCCVEGCSA-N 1 2 261.325 0.666 50 0 CCAALO Cc1ccc(S(=O)(=O)N2CC[NH+](CCO)CC2)cc1C ZINC000012869831 348022609 /nfs/dbraw/zinc/02/26/09/348022609.db2.gz SMRTUDGGSLORJK-UHFFFAOYSA-N 1 2 298.408 0.602 50 0 CCAALO CNC(=O)NC(=O)[C@H](C)[NH+]1CCN(c2ccccn2)CC1 ZINC000003420625 347982656 /nfs/dbraw/zinc/98/26/56/347982656.db2.gz YLMPWKPRKKCUTL-NSHDSACASA-N 1 2 291.355 0.048 50 0 CCAALO O=C(COc1ccccc1O)NCC[NH+]1CCOCC1 ZINC000019720872 348068176 /nfs/dbraw/zinc/06/81/76/348068176.db2.gz JKSNZUKWSNNACP-UHFFFAOYSA-N 1 2 280.324 0.219 50 0 CCAALO O=C(Cc1noc2ccccc21)NCC[NH+]1CCOCC1 ZINC000015674987 348042941 /nfs/dbraw/zinc/04/29/41/348042941.db2.gz DSFHMXYUFPNCKA-UHFFFAOYSA-N 1 2 289.335 0.819 50 0 CCAALO COCCNC(=O)NC(=O)C[N@H+](C)Cc1ccc(C)o1 ZINC000016377486 348047324 /nfs/dbraw/zinc/04/73/24/348047324.db2.gz JJZKIJMXDNRWJP-UHFFFAOYSA-N 1 2 283.328 0.492 50 0 CCAALO COCCNC(=O)NC(=O)C[N@@H+](C)Cc1ccc(C)o1 ZINC000016377486 348047326 /nfs/dbraw/zinc/04/73/26/348047326.db2.gz JJZKIJMXDNRWJP-UHFFFAOYSA-N 1 2 283.328 0.492 50 0 CCAALO CC(C)C[C@H]1NC(=O)N(CC[NH+]2CCOCC2)C1=O ZINC000026945390 348096815 /nfs/dbraw/zinc/09/68/15/348096815.db2.gz CJPZSQXPIGQMKP-LLVKDONJSA-N 1 2 269.345 0.490 50 0 CCAALO Cc1cccn2c(=O)cc(C[NH+]3CCOCC3)nc12 ZINC000032510428 348134132 /nfs/dbraw/zinc/13/41/32/348134132.db2.gz LPZGJRBKXQLXRG-UHFFFAOYSA-N 1 2 259.309 0.835 50 0 CCAALO CS(=O)(=O)N1CC[NH+](CCc2ccncc2)CC1 ZINC000032624734 348136016 /nfs/dbraw/zinc/13/60/16/348136016.db2.gz PWNKAYWBSRMSGC-UHFFFAOYSA-N 1 2 269.370 0.201 50 0 CCAALO C[C@H](CNC(=O)c1cnccn1)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000032828421 348139673 /nfs/dbraw/zinc/13/96/73/348139673.db2.gz QTAROHJKXNRUMR-UTUOFQBUSA-N 1 2 278.356 0.704 50 0 CCAALO C[C@H](CNC(=O)c1cnccn1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000032828421 348139676 /nfs/dbraw/zinc/13/96/76/348139676.db2.gz QTAROHJKXNRUMR-UTUOFQBUSA-N 1 2 278.356 0.704 50 0 CCAALO CN(C)c1ccc(CNC(=O)c2nccnc2N)c[nH+]1 ZINC000036392891 348166405 /nfs/dbraw/zinc/16/64/05/348166405.db2.gz SVNKTYQNCKKILC-UHFFFAOYSA-N 1 2 272.312 0.450 50 0 CCAALO Cc1cccc(OCCNC(=O)[C@@H](C)[N@H+](C)CC(N)=O)c1 ZINC000052831220 348515698 /nfs/dbraw/zinc/51/56/98/348515698.db2.gz DEMRZKAHIGNYFV-GFCCVEGCSA-N 1 2 293.367 0.296 50 0 CCAALO Cc1cccc(OCCNC(=O)[C@@H](C)[N@@H+](C)CC(N)=O)c1 ZINC000052831220 348515700 /nfs/dbraw/zinc/51/57/00/348515700.db2.gz DEMRZKAHIGNYFV-GFCCVEGCSA-N 1 2 293.367 0.296 50 0 CCAALO Cn1ncc2c1nc(C[N@H+](C)C[C@@H]1CCCCO1)[nH]c2=O ZINC000052863909 348516682 /nfs/dbraw/zinc/51/66/82/348516682.db2.gz JESCMVQWQKGKCE-JTQLQIEISA-N 1 2 291.355 0.658 50 0 CCAALO Cn1ncc2c1nc(C[N@@H+](C)C[C@@H]1CCCCO1)[nH]c2=O ZINC000052863909 348516684 /nfs/dbraw/zinc/51/66/84/348516684.db2.gz JESCMVQWQKGKCE-JTQLQIEISA-N 1 2 291.355 0.658 50 0 CCAALO O=C(NCC[NH+]1CCOCC1)N1CCO[C@H]2CCC[C@H]21 ZINC000054540312 348560189 /nfs/dbraw/zinc/56/01/89/348560189.db2.gz INJIKXMLVUJCTP-OLZOCXBDSA-N 1 2 283.372 0.282 50 0 CCAALO CN(C)c1cc(CNC(=O)[C@@H]2CCC(=O)N2)cc[nH+]1 ZINC000065575803 348722465 /nfs/dbraw/zinc/72/24/65/348722465.db2.gz RJMXOVFISLUMBA-JTQLQIEISA-N 1 2 262.313 0.042 50 0 CCAALO C[C@@H](CN(C)C(=O)c1c(O)cccc1O)[NH+]1CCOCC1 ZINC000067788919 348784950 /nfs/dbraw/zinc/78/49/50/348784950.db2.gz CBPSXCMMFBDSRE-NSHDSACASA-N 1 2 294.351 0.891 50 0 CCAALO C[C@@H](Nc1[nH+]cnc2c1cnn2C)C(=O)N1CCOCC1 ZINC000069452588 348846108 /nfs/dbraw/zinc/84/61/08/348846108.db2.gz KLXOQTGLKXEDNT-SECBINFHSA-N 1 2 290.327 0.023 50 0 CCAALO COc1ccccc1[C@@H](C)[N@H+](C)CCS(N)(=O)=O ZINC000069951684 348867891 /nfs/dbraw/zinc/86/78/91/348867891.db2.gz STLSGHMWPAUCJS-SNVBAGLBSA-N 1 2 272.370 0.977 50 0 CCAALO COc1ccccc1[C@@H](C)[N@@H+](C)CCS(N)(=O)=O ZINC000069951684 348867894 /nfs/dbraw/zinc/86/78/94/348867894.db2.gz STLSGHMWPAUCJS-SNVBAGLBSA-N 1 2 272.370 0.977 50 0 CCAALO O=S(=O)([C@@H]1CCOC1)N1CCC[C@@H]1Cn1cc[nH+]c1 ZINC000076050139 349065416 /nfs/dbraw/zinc/06/54/16/349065416.db2.gz LMWOCKFDFYWDFQ-VXGBXAGGSA-N 1 2 285.369 0.466 50 0 CCAALO C[C@H]1CN(C(=O)CCn2ccnc2)C[C@H]1[NH+]1CCOCC1 ZINC000076051795 349066718 /nfs/dbraw/zinc/06/67/18/349066718.db2.gz KPGHKVPSXLYXRC-UONOGXRCSA-N 1 2 292.383 0.452 50 0 CCAALO O=C1CCCN1C[C@@H](O)C[N@@H+]1CCC[C@H](c2ccn[nH]2)C1 ZINC000084613361 349323785 /nfs/dbraw/zinc/32/37/85/349323785.db2.gz UNIJUVZWDRBBKV-STQMWFEESA-N 1 2 292.383 0.572 50 0 CCAALO O=C1CCCN1C[C@@H](O)C[N@H+]1CCC[C@H](c2ccn[nH]2)C1 ZINC000084613361 349323788 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ZINC000096131548 185103869 /nfs/dbraw/zinc/10/38/69/185103869.db2.gz FCCAXPONAAVUGI-UHFFFAOYSA-N 1 2 296.381 0.520 50 0 CCAALO C[NH+](C)[C@@H](C(=O)NCCCO)c1ccccc1F ZINC000095373133 349603979 /nfs/dbraw/zinc/60/39/79/349603979.db2.gz AOAGJNXZQBSRRP-GFCCVEGCSA-N 1 2 254.305 0.927 50 0 CCAALO Cc1cc(C[N@@H+]2C[C@@H](CO)[C@H](NC(=O)C3CC3)C2)n(C)n1 ZINC000253414054 352533866 /nfs/dbraw/zinc/53/38/66/352533866.db2.gz WIGYJFIJOGMGEP-GXTWGEPZSA-N 1 2 292.383 0.047 50 0 CCAALO Cc1cc(C[N@H+]2C[C@@H](CO)[C@H](NC(=O)C3CC3)C2)n(C)n1 ZINC000253414054 352533869 /nfs/dbraw/zinc/53/38/69/352533869.db2.gz WIGYJFIJOGMGEP-GXTWGEPZSA-N 1 2 292.383 0.047 50 0 CCAALO NC(=O)c1cc([C@@H]2CCC[N@H+](Cc3ncc[nH]3)C2)n[nH]1 ZINC000095402718 349607944 /nfs/dbraw/zinc/60/79/44/349607944.db2.gz KTIONNBCWTZHTP-SECBINFHSA-N 1 2 274.328 0.611 50 0 CCAALO NC(=O)c1cc([C@@H]2CCC[N@@H+](Cc3ncc[nH]3)C2)n[nH]1 ZINC000095402718 349607946 /nfs/dbraw/zinc/60/79/46/349607946.db2.gz KTIONNBCWTZHTP-SECBINFHSA-N 1 2 274.328 0.611 50 0 CCAALO CC[N@H+](CC(=O)OCC(=O)Nc1cc(C)on1)C1CC1 ZINC000095454590 349612399 /nfs/dbraw/zinc/61/23/99/349612399.db2.gz YDBDWAXHHUISRI-UHFFFAOYSA-N 1 2 281.312 0.949 50 0 CCAALO CC[N@@H+](CC(=O)OCC(=O)Nc1cc(C)on1)C1CC1 ZINC000095454590 349612404 /nfs/dbraw/zinc/61/24/04/349612404.db2.gz YDBDWAXHHUISRI-UHFFFAOYSA-N 1 2 281.312 0.949 50 0 CCAALO CC(C)(CO)[NH+]1CCN(S(=O)(=O)CCCF)CC1 ZINC000095461928 349613762 /nfs/dbraw/zinc/61/37/62/349613762.db2.gz YLPWDCMYJZIRMO-UHFFFAOYSA-N 1 2 282.381 0.064 50 0 CCAALO CCCn1cc2[nH]c(N3CCC(O)CC3)[nH+]cc-2c1=O ZINC000096182604 349617493 /nfs/dbraw/zinc/61/74/93/349617493.db2.gz GHSNENSPMCTVAY-UHFFFAOYSA-N 1 2 276.340 0.804 50 0 CCAALO Cc1n[nH]c(=O)c(C(=O)N[C@H]2CCc3[nH+]ccn3C2)c1C ZINC000097197335 349633139 /nfs/dbraw/zinc/63/31/39/349633139.db2.gz VEBPOXZIFFJHAA-JTQLQIEISA-N 1 2 287.323 0.740 50 0 CCAALO C[NH+]1CCN(c2c(=O)c(=O)c2NCc2ccccn2)CC1 ZINC000101681885 349668353 /nfs/dbraw/zinc/66/83/53/349668353.db2.gz INDGCORCWXONBR-UHFFFAOYSA-N 1 2 286.335 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/nfs/dbraw/zinc/78/02/42/348780242.db2.gz RTNAGMNUWSOEHO-CQSZACIVSA-N 1 2 292.383 0.992 50 0 CCAALO CC(C)Nc1cc(N2CC[N@H+](C)[C@H](C(=O)[O-])C2)nc[nH+]1 ZINC000067713598 348782517 /nfs/dbraw/zinc/78/25/17/348782517.db2.gz VFGJPBULLSSIAC-JTQLQIEISA-N 1 2 279.344 0.502 50 0 CCAALO CC(C)Nc1cc(N2CC[N@@H+](C)[C@H](C(=O)[O-])C2)nc[nH+]1 ZINC000067713598 348782519 /nfs/dbraw/zinc/78/25/19/348782519.db2.gz VFGJPBULLSSIAC-JTQLQIEISA-N 1 2 279.344 0.502 50 0 CCAALO CCc1nc2n(n1)C[C@H]([NH2+][C@@H]1CCOC1=O)CC2 ZINC000069601578 348854770 /nfs/dbraw/zinc/85/47/70/348854770.db2.gz JIHXVEWSXVRDDJ-RKDXNWHRSA-N 1 2 250.302 0.060 50 0 CCAALO CCCNC(=O)C[NH+]1CCN(c2cncc(OC)n2)CC1 ZINC000071909085 348913293 /nfs/dbraw/zinc/91/32/93/348913293.db2.gz YTKSWXPAWIBFKS-UHFFFAOYSA-N 1 2 293.371 0.133 50 0 CCAALO CC[C@](C)(CO)Nc1[nH+]cnc2c1cnn2CC(=O)OC ZINC000075105776 349021544 /nfs/dbraw/zinc/02/15/44/349021544.db2.gz MUIWWCJWXPXLJU-CYBMUJFWSA-N 1 2 293.327 0.572 50 0 CCAALO C[C@H](C(=O)N(C)c1ccc[nH+]c1N(C)C)S(C)(=O)=O ZINC000079722527 349188030 /nfs/dbraw/zinc/18/80/30/349188030.db2.gz CJGPCXICDVMHLP-SECBINFHSA-N 1 2 285.369 0.544 50 0 CCAALO C[C@H](C(=O)N1CCCC1)[N@H+](C)Cc1cnn(C)c1 ZINC000078910223 349159814 /nfs/dbraw/zinc/15/98/14/349159814.db2.gz LWISHXANTIQDJQ-LLVKDONJSA-N 1 2 250.346 0.863 50 0 CCAALO C[C@H](C(=O)N1CCCC1)[N@@H+](C)Cc1cnn(C)c1 ZINC000078910223 349159818 /nfs/dbraw/zinc/15/98/18/349159818.db2.gz LWISHXANTIQDJQ-LLVKDONJSA-N 1 2 250.346 0.863 50 0 CCAALO C[C@@H](Cn1cccn1)NC(=O)NC[C@H](C)[NH+]1CCOCC1 ZINC000089900881 349411033 /nfs/dbraw/zinc/41/10/33/349411033.db2.gz MKJKICZQKHKMIK-STQMWFEESA-N 1 2 295.387 0.292 50 0 CCAALO CC(=O)c1cc(CN2CC[N@H+](C)[C@H](CO)C2)n(C)c1 ZINC000214979210 351933838 /nfs/dbraw/zinc/93/38/38/351933838.db2.gz TZOCNCKIAODLJW-AWEZNQCLSA-N 1 2 265.357 0.336 50 0 CCAALO CC(=O)c1cc(CN2CC[N@@H+](C)[C@H](CO)C2)n(C)c1 ZINC000214979210 351933841 /nfs/dbraw/zinc/93/38/41/351933841.db2.gz TZOCNCKIAODLJW-AWEZNQCLSA-N 1 2 265.357 0.336 50 0 CCAALO COCC[C@@H]1CN(Cc2[nH+]ccn2CCOC)CCO1 ZINC000215942692 351938670 /nfs/dbraw/zinc/93/86/70/351938670.db2.gz OWYDWDNYBFASTK-CYBMUJFWSA-N 1 2 283.372 0.767 50 0 CCAALO Cc1[nH]c(C[N@H+](C)CC2CC[NH+](CCO)CC2)c[nH+]1 ZINC000216525572 351943002 /nfs/dbraw/zinc/94/30/02/351943002.db2.gz DVWJIZODLRVBRQ-UHFFFAOYSA-N 1 2 266.389 0.854 50 0 CCAALO Cc1[nH]c(C[N@@H+](C)CC2CC[NH+](CCO)CC2)c[nH+]1 ZINC000216525572 351943006 /nfs/dbraw/zinc/94/30/06/351943006.db2.gz DVWJIZODLRVBRQ-UHFFFAOYSA-N 1 2 266.389 0.854 50 0 CCAALO COC(=O)[C@H]1C[C@H](O)C[N@@H+]1Cc1ccc(C)nc1C ZINC000225577300 352009316 /nfs/dbraw/zinc/00/93/16/352009316.db2.gz XAZURIMXDGEBAQ-QWHCGFSZSA-N 1 2 264.325 0.807 50 0 CCAALO COC(=O)[C@H]1C[C@H](O)C[N@H+]1Cc1ccc(C)nc1C ZINC000225577300 352009318 /nfs/dbraw/zinc/00/93/18/352009318.db2.gz XAZURIMXDGEBAQ-QWHCGFSZSA-N 1 2 264.325 0.807 50 0 CCAALO C[C@H](CCC(=O)NCCc1cn[nH]c1)N1CC[NH+](C)CC1 ZINC000219094886 351964893 /nfs/dbraw/zinc/96/48/93/351964893.db2.gz 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267.329 0.572 50 0 CCAALO O=C(C[C@@H]1[NH2+]CCNC1=O)OCCc1ccccc1 ZINC000035910709 388837316 /nfs/dbraw/zinc/83/73/16/388837316.db2.gz NLBYZPUORCPDFM-LBPRGKRZSA-N 1 2 262.309 0.250 50 0 CCAALO CCn1ncc(CNc2[nH+]cnc3c2NC(=O)CN3)c1C ZINC000041121533 388861615 /nfs/dbraw/zinc/86/16/15/388861615.db2.gz VSGRXEWZBSMHIY-UHFFFAOYSA-N 1 2 287.327 0.978 50 0 CCAALO CCn1ncc(CNc2nc[nH+]c3c2NC(=O)CN3)c1C ZINC000041121533 388861618 /nfs/dbraw/zinc/86/16/18/388861618.db2.gz VSGRXEWZBSMHIY-UHFFFAOYSA-N 1 2 287.327 0.978 50 0 CCAALO NC(=O)[C@@H]1CCCC[N@@H+]1CC(=O)NCc1ccco1 ZINC000048262288 388888453 /nfs/dbraw/zinc/88/84/53/388888453.db2.gz IOBXLNKELDDFKO-NSHDSACASA-N 1 2 265.313 0.236 50 0 CCAALO NC(=O)[C@@H]1CCCC[N@H+]1CC(=O)NCc1ccco1 ZINC000048262288 388888458 /nfs/dbraw/zinc/88/84/58/388888458.db2.gz IOBXLNKELDDFKO-NSHDSACASA-N 1 2 265.313 0.236 50 0 CCAALO CC(=O)N(C)[C@@H]1CCN(c2nc(N(C)C)c(C)c[nH+]2)C1 ZINC000065451901 388943748 /nfs/dbraw/zinc/94/37/48/388943748.db2.gz DTVWNSQINHWOGD-GFCCVEGCSA-N 1 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IYBXWSPCHWLJTF-UHFFFAOYSA-N 1 2 293.352 0.850 50 0 CCAALO Cc1ccc(C(=O)NCCc2[nH+]ccn2C)c(=O)n1C ZINC000426641313 389675237 /nfs/dbraw/zinc/67/52/37/389675237.db2.gz CTWNZLHWYAEHFY-UHFFFAOYSA-N 1 2 274.324 0.400 50 0 CCAALO CC(C)n1cnnc1CCNC(=O)[C@H](C)n1cc[nH+]c1 ZINC000426657107 389676260 /nfs/dbraw/zinc/67/62/60/389676260.db2.gz ZEKKQZZYUNDOTI-NSHDSACASA-N 1 2 276.344 0.975 50 0 CCAALO CCc1[nH+]c2ccccc2n1CCC(=O)NCc1nn[nH]n1 ZINC000426690764 389676934 /nfs/dbraw/zinc/67/69/34/389676934.db2.gz VXHUWQXTIJFTPO-UHFFFAOYSA-N 1 2 299.338 0.818 50 0 CCAALO CN(C)C(=O)CCc1cc[nH+]c(N2CCOCC2)c1 ZINC000065269711 134934423 /nfs/dbraw/zinc/93/44/23/134934423.db2.gz SSQVOIATPURSHS-UHFFFAOYSA-N 1 2 263.341 0.939 50 0 CCAALO C[C@@H]1c2cccn2CC[N@H+]1CCCNS(C)(=O)=O ZINC000049067052 411668757 /nfs/dbraw/zinc/66/87/57/411668757.db2.gz DZBSXCHEVPNMKD-LLVKDONJSA-N 1 2 271.386 0.804 50 0 CCAALO C[C@@H]1c2cccn2CC[N@@H+]1CCCNS(C)(=O)=O ZINC000049067052 411668759 /nfs/dbraw/zinc/66/87/59/411668759.db2.gz DZBSXCHEVPNMKD-LLVKDONJSA-N 1 2 271.386 0.804 50 0 CCAALO CC(C)[N@H+](CC(N)=O)CC(=O)N(C)Cc1cccc(F)c1 ZINC000016419668 170696669 /nfs/dbraw/zinc/69/66/69/170696669.db2.gz VZHBKYZFXSOVFW-UHFFFAOYSA-N 1 2 295.358 0.980 50 0 CCAALO CC(C)[N@@H+](CC(N)=O)CC(=O)N(C)Cc1cccc(F)c1 ZINC000016419668 170696672 /nfs/dbraw/zinc/69/66/72/170696672.db2.gz VZHBKYZFXSOVFW-UHFFFAOYSA-N 1 2 295.358 0.980 50 0 CCAALO Cc1nc(NCCCc2nn[nH]n2)cc([C@H]2CCOC2)[nH+]1 ZINC000426389913 411819268 /nfs/dbraw/zinc/81/92/68/411819268.db2.gz SYGYEIYQNWEWAQ-JTQLQIEISA-N 1 2 289.343 0.847 50 0 CCAALO C[NH+]1CCN(C(=O)c2nc(-c3ccncc3)no2)CC1 ZINC000020678100 171269941 /nfs/dbraw/zinc/26/99/41/171269941.db2.gz UQKCCAKQNBIHEA-UHFFFAOYSA-N 1 2 273.296 0.519 50 0 CCAALO COc1ccc(NC(=S)NCC[NH+]2CCOCC2)cn1 ZINC000021865982 171334869 /nfs/dbraw/zinc/33/48/69/171334869.db2.gz UPQNVUJMQXOJGH-UHFFFAOYSA-N 1 2 296.396 0.709 50 0 CCAALO Cc1cnc(C(=O)NCC(C)(C)[NH+]2CCOCC2)cn1 ZINC000021911091 171336861 /nfs/dbraw/zinc/33/68/61/171336861.db2.gz BRDBOIZIKZHLBY-UHFFFAOYSA-N 1 2 278.356 0.626 50 0 CCAALO C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1 ZINC000040460967 174270663 /nfs/dbraw/zinc/27/06/63/174270663.db2.gz AABYFUFQVYZXAX-UHFFFAOYSA-N 1 2 282.365 0.558 50 0 CCAALO O=C(Cn1cccn1)N1CC[NH+](Cc2ccco2)CC1 ZINC000040489086 174291004 /nfs/dbraw/zinc/29/10/04/174291004.db2.gz FBWIJBMOXIAPIK-UHFFFAOYSA-N 1 2 274.324 0.821 50 0 CCAALO O=C(NCCNc1cccc[nH+]1)NC[C@@H]1CCOC1 ZINC000043783521 175105829 /nfs/dbraw/zinc/10/58/29/175105829.db2.gz SYAKGHCDCLHVFT-NSHDSACASA-N 1 2 264.329 0.829 50 0 CCAALO Cc1csc(=O)n1CC[NH+]1CCN(C(=O)C2CC2)CC1 ZINC000044871696 175268561 /nfs/dbraw/zinc/26/85/61/175268561.db2.gz OFMWBYMMPOMLQX-UHFFFAOYSA-N 1 2 295.408 0.772 50 0 CCAALO CCOC[C@@H](O)C[NH+]1CCN(C(=O)c2ccncc2)CC1 ZINC000071881872 176288571 /nfs/dbraw/zinc/28/85/71/176288571.db2.gz TXMZWRSTQUWTBG-AWEZNQCLSA-N 1 2 293.367 0.237 50 0 CCAALO C[C@H](O)C1CC[NH+](Cc2nc(N)nc(N(C)C)n2)CC1 ZINC000071897294 176292715 /nfs/dbraw/zinc/29/27/15/176292715.db2.gz IONTVRULSRHGBJ-VIFPVBQESA-N 1 2 280.376 0.113 50 0 CCAALO CCOc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(N)=O)cc1 ZINC000072168438 176332552 /nfs/dbraw/zinc/33/25/52/176332552.db2.gz ZZGAHOBTWWDMRM-ZDUSSCGKSA-N 1 2 291.351 0.261 50 0 CCAALO CCOc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(N)=O)cc1 ZINC000072168438 176332554 /nfs/dbraw/zinc/33/25/54/176332554.db2.gz ZZGAHOBTWWDMRM-ZDUSSCGKSA-N 1 2 291.351 0.261 50 0 CCAALO CSCc1noc(C[N@@H+]2CCC[C@@](O)(CO)CC2)n1 ZINC000072169685 176332609 /nfs/dbraw/zinc/33/26/09/176332609.db2.gz KMZLUKYZSNMEHZ-LBPRGKRZSA-N 1 2 287.385 0.642 50 0 CCAALO CSCc1noc(C[N@H+]2CCC[C@@](O)(CO)CC2)n1 ZINC000072169685 176332611 /nfs/dbraw/zinc/33/26/11/176332611.db2.gz KMZLUKYZSNMEHZ-LBPRGKRZSA-N 1 2 287.385 0.642 50 0 CCAALO Cc1onc(N)c1S(=O)(=O)Nc1cc[nH+]cc1 ZINC000072240865 176348417 /nfs/dbraw/zinc/34/84/17/176348417.db2.gz HDGOEZLLNCUJBI-UHFFFAOYSA-N 1 2 254.271 0.761 50 0 CCAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)CCn1cncn1)C2 ZINC000072279144 176357792 /nfs/dbraw/zinc/35/77/92/176357792.db2.gz VTWRIJHFSNHCGM-LLVKDONJSA-N 1 2 274.328 0.304 50 0 CCAALO CC(C)c1nccc(C[N@@H+]2CCOC[C@@H](O)C2)n1 ZINC000077454713 177270512 /nfs/dbraw/zinc/27/05/12/177270512.db2.gz XMFINGVGDOGNJJ-LBPRGKRZSA-N 1 2 251.330 0.793 50 0 CCAALO CC(C)c1nccc(C[N@H+]2CCOC[C@@H](O)C2)n1 ZINC000077454713 177270515 /nfs/dbraw/zinc/27/05/15/177270515.db2.gz XMFINGVGDOGNJJ-LBPRGKRZSA-N 1 2 251.330 0.793 50 0 CCAALO CCn1nc(C)c(C[NH2+][C@H]2COC[C@H]2Oc2cn[nH]c2)n1 ZINC000685941022 545870567 /nfs/dbraw/zinc/87/05/67/545870567.db2.gz NYHZAEPQKJPNRJ-QWHCGFSZSA-N 1 2 292.343 0.266 50 0 CCAALO CCOCCN1CC[N@@H+]([C@H](CC)C(N)=O)C[C@H]1CC ZINC000241588370 276323348 /nfs/dbraw/zinc/32/33/48/276323348.db2.gz PCNBRQKRFOBSIE-CHWSQXEVSA-N 1 2 271.405 0.683 50 0 CCAALO CCOCCN1CC[N@H+]([C@H](CC)C(N)=O)C[C@H]1CC ZINC000241588370 276323349 /nfs/dbraw/zinc/32/33/49/276323349.db2.gz PCNBRQKRFOBSIE-CHWSQXEVSA-N 1 2 271.405 0.683 50 0 CCAALO CN(C)c1nsc(N2CCc3[nH+]c[nH]c3C2)n1 ZINC000095381136 276817154 /nfs/dbraw/zinc/81/71/54/276817154.db2.gz VBWDEGGXMJCMAW-UHFFFAOYSA-N 1 2 250.331 0.890 50 0 CCAALO C=Cc1ccc(N2CCN(C(C)=O)C[C@H](O)C2)[nH+]c1 ZINC000091595815 276928521 /nfs/dbraw/zinc/92/85/21/276928521.db2.gz UMIHXCYSYIBUQD-ZDUSSCGKSA-N 1 2 261.325 0.754 50 0 CCAALO CC1(C)OC(=O)N(CCC[NH+]2CCOCC2)[C@]1(C)O ZINC000020494762 281399672 /nfs/dbraw/zinc/39/96/72/281399672.db2.gz UQNNLZCIFUCRAD-CYBMUJFWSA-N 1 2 272.345 0.648 50 0 CCAALO CC1=C(C(N)=O)[C@@H](c2ccc(O)cc2)N2NC=NC2=[NH+]1 ZINC000000071429 281658115 /nfs/dbraw/zinc/65/81/15/281658115.db2.gz SYKCPTZIRUGWNA-LLVKDONJSA-N 1 2 271.280 0.411 50 0 CCAALO C[N@@H+]1CCO[C@H](C(=O)N2CCO[C@H]3CCCC[C@H]32)C1 ZINC000241775929 290102065 /nfs/dbraw/zinc/10/20/65/290102065.db2.gz RQHPOWFZIUMPGR-AGIUHOORSA-N 1 2 268.357 0.487 50 0 CCAALO C[N@H+]1CCO[C@H](C(=O)N2CCO[C@H]3CCCC[C@H]32)C1 ZINC000241775929 290102069 /nfs/dbraw/zinc/10/20/69/290102069.db2.gz RQHPOWFZIUMPGR-AGIUHOORSA-N 1 2 268.357 0.487 50 0 CCAALO C[C@@H]1C[N@@H+]([C@H]2CCC(=O)NC2=O)CCN1CC(F)(F)F ZINC000225386930 297074030 /nfs/dbraw/zinc/07/40/30/297074030.db2.gz GOHMJIBGZHGODS-BDAKNGLRSA-N 1 2 293.289 0.360 50 0 CCAALO C[C@@H]1C[N@H+]([C@H]2CCC(=O)NC2=O)CCN1CC(F)(F)F ZINC000225386930 297074031 /nfs/dbraw/zinc/07/40/31/297074031.db2.gz GOHMJIBGZHGODS-BDAKNGLRSA-N 1 2 293.289 0.360 50 0 CCAALO CC(C)[C@@H](NC(=O)N1CC(O)C1)c1[nH+]ccn1C ZINC000534593360 328319025 /nfs/dbraw/zinc/31/90/25/328319025.db2.gz OMBMTXIJFCFXIX-SNVBAGLBSA-N 1 2 252.318 0.503 50 0 CCAALO CCn1c[nH+]cc1CNC(=O)N1CCC[C@H](O)C1 ZINC000534660376 328342600 /nfs/dbraw/zinc/34/26/00/328342600.db2.gz WKPLEALTQOSSHM-NSHDSACASA-N 1 2 252.318 0.569 50 0 CCAALO CCCn1cc[nH+]c1CNC(=O)c1cccn(C)c1=O ZINC000534655566 328339551 /nfs/dbraw/zinc/33/95/51/328339551.db2.gz QWHDAEYDGKMRHA-UHFFFAOYSA-N 1 2 274.324 0.922 50 0 CCAALO COC(C)(C)C[C@H](C)[NH2+]Cc1noc(C(N)=O)n1 ZINC000534665979 328345045 /nfs/dbraw/zinc/34/50/45/328345045.db2.gz UOVDMGUBNDFBNW-ZETCQYMHSA-N 1 2 256.306 0.462 50 0 CCAALO CC(C)(C)CN1CCC[C@H]([N@@H+]2CCOC[C@@H]2CO)C1=O ZINC000585094527 545102585 /nfs/dbraw/zinc/10/25/85/545102585.db2.gz YLMOLZWJUBYILE-STQMWFEESA-N 1 2 284.400 0.717 50 0 CCAALO CC(C)(C)CN1CCC[C@H]([N@H+]2CCOC[C@@H]2CO)C1=O ZINC000585094527 545102586 /nfs/dbraw/zinc/10/25/86/545102586.db2.gz YLMOLZWJUBYILE-STQMWFEESA-N 1 2 284.400 0.717 50 0 CCAALO CC(C)OCC(=O)N1CC[C@@H]([NH+]2CCN(C)CC2)C1 ZINC000670451950 545236090 /nfs/dbraw/zinc/23/60/90/545236090.db2.gz PNYQYMOWNJOLNF-CYBMUJFWSA-N 1 2 269.389 0.260 50 0 CCAALO c1nnc([C@H]2CCC[N@@H+](Cc3nc4ncccn4n3)C2)[nH]1 ZINC000670458876 545236504 /nfs/dbraw/zinc/23/65/04/545236504.db2.gz MVCUZFTXAJCRTR-JTQLQIEISA-N 1 2 284.327 0.622 50 0 CCAALO c1nnc([C@H]2CCC[N@H+](Cc3nc4ncccn4n3)C2)[nH]1 ZINC000670458876 545236505 /nfs/dbraw/zinc/23/65/05/545236505.db2.gz MVCUZFTXAJCRTR-JTQLQIEISA-N 1 2 284.327 0.622 50 0 CCAALO COc1ccnc(N2CCN(Cc3[nH]c[nH+]c3C)CC2)n1 ZINC000670469327 545236945 /nfs/dbraw/zinc/23/69/45/545236945.db2.gz 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/nfs/dbraw/zinc/64/02/45/821640245.db2.gz RLQZRLCFPSOQRD-VIFPVBQESA-N 1 2 258.347 0.029 50 0 CCAALO O=C1N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N2Cc3ccccc3C[C@H]12 ZINC000828328346 821764229 /nfs/dbraw/zinc/76/42/29/821764229.db2.gz SUGAAZLWIUWMLV-UONOGXRCSA-N 1 2 296.330 0.404 50 0 CCAALO O=C1N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N2Cc3ccccc3C[C@H]12 ZINC000828328346 821764233 /nfs/dbraw/zinc/76/42/33/821764233.db2.gz SUGAAZLWIUWMLV-UONOGXRCSA-N 1 2 296.330 0.404 50 0 CCAALO C/C(=C/c1ccco1)C(=O)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000585091061 839595894 /nfs/dbraw/zinc/59/58/94/839595894.db2.gz RPNAMONNAXCYIQ-KIWPFMIBSA-N 1 2 294.351 0.492 50 0 CCAALO CC(C)[C@H](NC(=O)[C@H]1CC(=O)N(C)C1)c1[nH+]ccn1C ZINC000095950161 185039381 /nfs/dbraw/zinc/03/93/81/185039381.db2.gz VYTLKGYXHQKSBW-JQWIXIFHSA-N 1 2 278.356 0.712 50 0 CCAALO C[C@H](C[S@@](C)=O)[N@H+](C)CC(=O)NCc1ccco1 ZINC000096012881 185065545 /nfs/dbraw/zinc/06/55/45/185065545.db2.gz UBVCYWYSZGVLMV-MGNBDDOMSA-N 1 2 272.370 0.595 50 0 CCAALO 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INSMGHMSZHCEMY-GFCCVEGCSA-N 1 2 250.346 0.767 50 0 CCAALO C[C@H]1C(=O)NCCN1C(=O)NCc1ccc[nH+]c1N(C)C ZINC000106530125 290307826 /nfs/dbraw/zinc/30/78/26/290307826.db2.gz YFDKLESAIBXYIF-JTQLQIEISA-N 1 2 291.355 0.178 50 0 CCAALO Cc1[nH+]cnc(N2CC[C@]3(CC(=O)NC3=O)C2)c1C ZINC000095365268 293663883 /nfs/dbraw/zinc/66/38/83/293663883.db2.gz KBBWONUVIGEUGE-ZDUSSCGKSA-N 1 2 260.297 0.336 50 0 CCAALO C[C@H](C(=O)NCc1ccc[nH+]c1N(C)C)S(C)(=O)=O ZINC000040540971 298166300 /nfs/dbraw/zinc/16/63/00/298166300.db2.gz HWEMGZZKKFLJHI-SECBINFHSA-N 1 2 285.369 0.197 50 0 CCAALO Cc1c[nH]c([C@H](C)NC(=O)CSc2nnnn2C)[nH+]1 ZINC000534584501 328314738 /nfs/dbraw/zinc/31/47/38/328314738.db2.gz ONHGGQQMGMFXAX-ZETCQYMHSA-N 1 2 281.345 0.211 50 0 CCAALO O=C(CCn1cc[nH+]c1)NCC1(CO)CCOCC1 ZINC000534591613 328318357 /nfs/dbraw/zinc/31/83/57/328318357.db2.gz JHHHFNSFCJARGD-UHFFFAOYSA-N 1 2 267.329 0.179 50 0 CCAALO CC[C@@H](CNC(=O)C1(C)COC1)[NH+]1CCOCC1 ZINC000534654251 328338867 /nfs/dbraw/zinc/33/88/67/328338867.db2.gz AITDVUMFLRDHQV-NSHDSACASA-N 1 2 256.346 0.250 50 0 CCAALO Cc1nn[nH]c1C(=O)NCC1(Cn2cc[nH+]c2)CC1 ZINC000534655939 328339717 /nfs/dbraw/zinc/33/97/17/328339717.db2.gz ILEAXNWRQHKQKG-UHFFFAOYSA-N 1 2 260.301 0.520 50 0 CCAALO CNc1[nH+]cnc2c1cnn2CC1(CS(C)(=O)=O)CC1 ZINC000583790631 329478196 /nfs/dbraw/zinc/47/81/96/329478196.db2.gz KWMRGZSGNQTEIR-UHFFFAOYSA-N 1 2 295.368 0.693 50 0 CCAALO CCc1nsc(NC2CC([NH+]3CCOCC3)C2)n1 ZINC000521398425 545101378 /nfs/dbraw/zinc/10/13/78/545101378.db2.gz GVFBVWKMJHANGX-UHFFFAOYSA-N 1 2 268.386 0.798 50 0 CCAALO C[C@H](C[NH+]1CCOCC1)NC(=O)N[C@@H](C)Cn1cccn1 ZINC000044955087 524355140 /nfs/dbraw/zinc/35/51/40/524355140.db2.gz JWGYOMDLSFKROP-OLZOCXBDSA-N 1 2 295.387 0.292 50 0 CCAALO CN(C[C@H]1CCOC1)C(=O)C(C)(C)[NH+]1CCOCC1 ZINC000346363968 536450506 /nfs/dbraw/zinc/45/05/06/536450506.db2.gz FPSKXNGMRWSBKN-GFCCVEGCSA-N 1 2 270.373 0.592 50 0 CCAALO CC(=O)N1CC[N@H+](Cc2nc(C)c(C)s2)C[C@H](O)C1 ZINC000670449554 545235798 /nfs/dbraw/zinc/23/57/98/545235798.db2.gz BZHDUGCCGVTHPY-LBPRGKRZSA-N 1 2 283.397 0.785 50 0 CCAALO CC(=O)N1CC[N@@H+](Cc2nc(C)c(C)s2)C[C@H](O)C1 ZINC000670449554 545235799 /nfs/dbraw/zinc/23/57/99/545235799.db2.gz BZHDUGCCGVTHPY-LBPRGKRZSA-N 1 2 283.397 0.785 50 0 CCAALO COC[C@]1(C(=O)[O-])CCC[N@@H+]1C[C@@H](O)C[NH+]1CCCC1 ZINC000685940567 545870681 /nfs/dbraw/zinc/87/06/81/545870681.db2.gz OHFYOGMXPGBCRY-JSGCOSHPSA-N 1 2 286.372 0.009 50 0 CCAALO COC[C@]1(C(=O)[O-])CCC[N@H+]1C[C@@H](O)C[NH+]1CCCC1 ZINC000685940567 545870685 /nfs/dbraw/zinc/87/06/85/545870685.db2.gz OHFYOGMXPGBCRY-JSGCOSHPSA-N 1 2 286.372 0.009 50 0 CCAALO CCn1ncnc1C[NH2+]CCN1CCC[C@@H](CO)C1 ZINC000952989190 615736889 /nfs/dbraw/zinc/73/68/89/615736889.db2.gz QWMBTDGXMLOHJF-GFCCVEGCSA-N 1 2 267.377 0.092 50 0 CCAALO C[C@@H]1CCCC[N@@H+]1C1CN(C(=O)CCS(C)(=O)=O)C1 ZINC000952981183 649614273 /nfs/dbraw/zinc/61/42/73/649614273.db2.gz MEYAACGJQFSXOT-LLVKDONJSA-N 1 2 288.413 0.506 50 0 CCAALO C[C@@H]1CCCC[N@H+]1C1CN(C(=O)CCS(C)(=O)=O)C1 ZINC000952981183 649614274 /nfs/dbraw/zinc/61/42/74/649614274.db2.gz MEYAACGJQFSXOT-LLVKDONJSA-N 1 2 288.413 0.506 50 0 CCAALO CCN(Cc1[nH]c[nH+]c1C)[C@@H]1CCS(=O)(=O)C1 ZINC000065453174 818169311 /nfs/dbraw/zinc/16/93/11/818169311.db2.gz KQNMPLDZXLUQIF-SNVBAGLBSA-N 1 2 257.359 0.727 50 0 CCAALO CC(C)(C)[C@@H](Cn1cc[nH+]c1)NC(=O)c1c[nH]c(=O)cn1 ZINC000828930837 821850827 /nfs/dbraw/zinc/85/08/27/821850827.db2.gz TWUASVPKAIOVEY-LLVKDONJSA-N 1 2 289.339 0.811 50 0 CCAALO CON(C)C(=O)CC[N@@H+]1CCC(=O)N2CCC[C@@H]21 ZINC000952878572 841583150 /nfs/dbraw/zinc/58/31/50/841583150.db2.gz ATKMJBXPWCATQO-SNVBAGLBSA-N 1 2 255.318 0.051 50 0 CCAALO CON(C)C(=O)CC[N@H+]1CCC(=O)N2CCC[C@@H]21 ZINC000952878572 841583159 /nfs/dbraw/zinc/58/31/59/841583159.db2.gz ATKMJBXPWCATQO-SNVBAGLBSA-N 1 2 255.318 0.051 50 0 CCAALO OC[C@H]1CCCN(c2cc(N3CCC[C@@H](O)C3)nc[nH+]2)C1 ZINC000095351514 349601617 /nfs/dbraw/zinc/60/16/17/349601617.db2.gz AIHCIJFXGPRHAW-QWHCGFSZSA-N 1 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VIQBCBXQSMNVLE-VIFPVBQESA-N 1 2 293.289 0.362 50 0 CCAALO CCN(C)S(=O)(=O)NCc1cn2cccc(C)c2[nH+]1 ZINC000095454381 349612889 /nfs/dbraw/zinc/61/28/89/349612889.db2.gz JUWRUMHLFFMSKZ-UHFFFAOYSA-N 1 2 282.369 0.929 50 0 CCAALO C[C@H]1C[C@H](CNC(=O)NCC[NH+]2CCOCC2)CCO1 ZINC000095457437 349612922 /nfs/dbraw/zinc/61/29/22/349612922.db2.gz VBCACLGMDRYIFC-QWHCGFSZSA-N 1 2 285.388 0.433 50 0 CCAALO CC(C)C(=O)N1CCC[C@@H](c2[nH+]ccn2CC(N)=O)C1 ZINC000095499850 349614501 /nfs/dbraw/zinc/61/45/01/349614501.db2.gz GUGWOLOLFXHCEY-LLVKDONJSA-N 1 2 278.356 0.730 50 0 CCAALO C[N@@H+]1CCO[C@H](C(=O)NCC(=O)c2cccs2)C1 ZINC000097230166 349635520 /nfs/dbraw/zinc/63/55/20/349635520.db2.gz WKHIASAGFIPMEU-JTQLQIEISA-N 1 2 268.338 0.378 50 0 CCAALO C[N@H+]1CCO[C@H](C(=O)NCC(=O)c2cccs2)C1 ZINC000097230166 349635522 /nfs/dbraw/zinc/63/55/22/349635522.db2.gz WKHIASAGFIPMEU-JTQLQIEISA-N 1 2 268.338 0.378 50 0 CCAALO c1cnn(C[C@@H]2C[N@H+](Cc3c[nH]cn3)CCCO2)c1 ZINC000097402524 349639653 /nfs/dbraw/zinc/63/96/53/349639653.db2.gz OHJBGRDDLNDJPI-ZDUSSCGKSA-N 1 2 261.329 0.897 50 0 CCAALO c1cnn(C[C@@H]2C[N@@H+](Cc3c[nH]cn3)CCCO2)c1 ZINC000097402524 349639654 /nfs/dbraw/zinc/63/96/54/349639654.db2.gz OHJBGRDDLNDJPI-ZDUSSCGKSA-N 1 2 261.329 0.897 50 0 CCAALO c1cnn(C[C@@H]2C[N@H+](Cc3cnc[nH]3)CCCO2)c1 ZINC000097402524 349639657 /nfs/dbraw/zinc/63/96/57/349639657.db2.gz OHJBGRDDLNDJPI-ZDUSSCGKSA-N 1 2 261.329 0.897 50 0 CCAALO c1cnn(C[C@@H]2C[N@@H+](Cc3cnc[nH]3)CCCO2)c1 ZINC000097402524 349639658 /nfs/dbraw/zinc/63/96/58/349639658.db2.gz OHJBGRDDLNDJPI-ZDUSSCGKSA-N 1 2 261.329 0.897 50 0 CCAALO CC(C)(CNC(=O)CCCc1cn[nH]c1)[NH+]1CCOCC1 ZINC000097570843 349643525 /nfs/dbraw/zinc/64/35/25/349643525.db2.gz YOECYFRJILWWJW-UHFFFAOYSA-N 1 2 294.399 0.959 50 0 CCAALO O=C(NCCc1c[nH+]c[nH]1)c1cnc(N2CCCC2)nc1 ZINC000097635036 349645651 /nfs/dbraw/zinc/64/56/51/349645651.db2.gz RIHISYGJVBSVJR-UHFFFAOYSA-N 1 2 286.339 0.772 50 0 CCAALO O=C(NCCc1c[nH]c[nH+]1)c1cnc(N2CCCC2)nc1 ZINC000097635036 349645654 /nfs/dbraw/zinc/64/56/54/349645654.db2.gz RIHISYGJVBSVJR-UHFFFAOYSA-N 1 2 286.339 0.772 50 0 CCAALO CCOC(=O)CC[C@H](C)[N@@H+]1CCO[C@@H](CC(=O)OC)C1 ZINC000253415757 352535019 /nfs/dbraw/zinc/53/50/19/352535019.db2.gz UYBZQJTYVRPTPZ-RYUDHWBXSA-N 1 2 287.356 0.982 50 0 CCAALO CCOC(=O)CC[C@H](C)[N@H+]1CCO[C@@H](CC(=O)OC)C1 ZINC000253415757 352535021 /nfs/dbraw/zinc/53/50/21/352535021.db2.gz UYBZQJTYVRPTPZ-RYUDHWBXSA-N 1 2 287.356 0.982 50 0 CCAALO C[N@@H+]1CCO[C@@H](C(=O)Nc2ccc(O)cc2F)C1 ZINC000096500966 529782286 /nfs/dbraw/zinc/78/22/86/529782286.db2.gz BFNDMZHJCVPBHG-LLVKDONJSA-N 1 2 254.261 0.800 50 0 CCAALO C[N@H+]1CCO[C@@H](C(=O)Nc2ccc(O)cc2F)C1 ZINC000096500966 529782287 /nfs/dbraw/zinc/78/22/87/529782287.db2.gz BFNDMZHJCVPBHG-LLVKDONJSA-N 1 2 254.261 0.800 50 0 CCAALO COCC[N@H+](CC(=O)N(C)C)Cc1ccncc1 ZINC000118888540 349910094 /nfs/dbraw/zinc/91/00/94/349910094.db2.gz LOUKNPDIOPJTDR-UHFFFAOYSA-N 1 2 251.330 0.618 50 0 CCAALO COCC[N@@H+](CC(=O)N(C)C)Cc1ccncc1 ZINC000118888540 349910098 /nfs/dbraw/zinc/91/00/98/349910098.db2.gz LOUKNPDIOPJTDR-UHFFFAOYSA-N 1 2 251.330 0.618 50 0 CCAALO CC[NH+](CC)c1ccc(N(CCO)CCO)cc1C(N)=O ZINC000001031348 347952555 /nfs/dbraw/zinc/95/25/55/347952555.db2.gz FGJKEMDNHNJKTN-UHFFFAOYSA-N 1 2 295.383 0.423 50 0 CCAALO Nc1nc(N2CCOCC2)c(-c2ccccn2)c[nH+]1 ZINC000001402439 347955319 /nfs/dbraw/zinc/95/53/19/347955319.db2.gz VKYHFCLPMDJITM-UHFFFAOYSA-N 1 2 257.297 0.957 50 0 CCAALO O=C(CN1CCOC1=O)N1CC[C@H](Oc2cc[nH+]cc2)C1 ZINC000253472085 352536393 /nfs/dbraw/zinc/53/63/93/352536393.db2.gz IXXWTJLFFYXZJX-LBPRGKRZSA-N 1 2 291.307 0.514 50 0 CCAALO CCCCNC(=O)C[NH+]1CCN(c2ncccn2)CC1 ZINC000012976715 348024142 /nfs/dbraw/zinc/02/41/42/348024142.db2.gz SWZMAYYGBPJHLZ-UHFFFAOYSA-N 1 2 277.372 0.515 50 0 CCAALO COc1ccc(OCC(=O)NCC[NH+]2CCOCC2)cc1 ZINC000019854248 348071537 /nfs/dbraw/zinc/07/15/37/348071537.db2.gz OIGTYLFCOJBCMH-UHFFFAOYSA-N 1 2 294.351 0.522 50 0 CCAALO O=C(OCC[NH+]1CCOCC1)[C@@H]1COc2ccccc2O1 ZINC000020058033 348075588 /nfs/dbraw/zinc/07/55/88/348075588.db2.gz RHPWNBLSCKLIEB-AWEZNQCLSA-N 1 2 293.319 0.702 50 0 CCAALO CNC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020064186 348076497 /nfs/dbraw/zinc/07/64/97/348076497.db2.gz OXVFKSGODQTBIR-UHFFFAOYSA-N 1 2 277.324 0.872 50 0 CCAALO Cc1cc(C(=O)NCC[NH+]2CCOCC2)c(C)o1 ZINC000013744417 348030571 /nfs/dbraw/zinc/03/05/71/348030571.db2.gz DJJCYOPYGONMJZ-UHFFFAOYSA-N 1 2 252.314 0.958 50 0 CCAALO CN1C(=O)C[C@@H]([NH+]2CCN(c3ccccc3)CC2)C1=O ZINC000018322943 348057283 /nfs/dbraw/zinc/05/72/83/348057283.db2.gz IEONJBTWKMZZJK-CYBMUJFWSA-N 1 2 273.336 0.566 50 0 CCAALO Nc1nccnc1C(=O)N1CC[NH+](Cc2ccncc2)CC1 ZINC000028694176 348107728 /nfs/dbraw/zinc/10/77/28/348107728.db2.gz XBZZNJHYBVNRDZ-UHFFFAOYSA-N 1 2 298.350 0.412 50 0 CCAALO CC(C)CNC(=O)NC(=O)[C@H](C)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000034870100 348152183 /nfs/dbraw/zinc/15/21/83/348152183.db2.gz PICKHWGLRHPYOW-UTUOFQBUSA-N 1 2 285.388 0.966 50 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CCAALO Cc1nc(SCC(=O)NCCC[NH+]2CCOCC2)n[nH]1 ZINC000055404787 348577623 /nfs/dbraw/zinc/57/76/23/348577623.db2.gz VTXVMWSEQPPFPZ-UHFFFAOYSA-N 1 2 299.400 0.044 50 0 CCAALO Cc1nnc(SCC(=O)NCCC[NH+]2CCOCC2)[nH]1 ZINC000055404787 348577626 /nfs/dbraw/zinc/57/76/26/348577626.db2.gz VTXVMWSEQPPFPZ-UHFFFAOYSA-N 1 2 299.400 0.044 50 0 CCAALO O=C(NCc1ccnc(-n2cc[nH+]c2)c1)c1ccc[nH]c1=O ZINC000054628246 348561523 /nfs/dbraw/zinc/56/15/23/348561523.db2.gz CFTNBHUBDZEZBZ-UHFFFAOYSA-N 1 2 295.302 0.886 50 0 CCAALO CCOc1ccccc1N1CC[NH+](CC(N)=O)CC1 ZINC000055060374 348569578 /nfs/dbraw/zinc/56/95/78/348569578.db2.gz MMNQCQSGQHXQMO-UHFFFAOYSA-N 1 2 263.341 0.693 50 0 CCAALO C[C@@H](CNC(=O)Nc1cn[nH]c1)[NH+]1CCOCC1 ZINC000065417868 348715421 /nfs/dbraw/zinc/71/54/21/348715421.db2.gz VXEIUGQZJXVESD-VIFPVBQESA-N 1 2 253.306 0.252 50 0 CCAALO CC(C)CN1C[C@H](C(=O)NCCCn2cc[nH+]c2)CC1=O ZINC000065605193 348723061 /nfs/dbraw/zinc/72/30/61/348723061.db2.gz OHEJKVFTIFBEJP-CYBMUJFWSA-N 1 2 292.383 0.894 50 0 CCAALO Cc1cnn(C[C@@H]2C[N@H+](CCn3cncn3)CCO2)c1 ZINC000069490117 348847602 /nfs/dbraw/zinc/84/76/02/348847602.db2.gz UAPOPNMTJMOEPS-ZDUSSCGKSA-N 1 2 276.344 0.184 50 0 CCAALO Cc1cnn(C[C@@H]2C[N@@H+](CCn3cncn3)CCO2)c1 ZINC000069490117 348847604 /nfs/dbraw/zinc/84/76/04/348847604.db2.gz UAPOPNMTJMOEPS-ZDUSSCGKSA-N 1 2 276.344 0.184 50 0 CCAALO Cn1ncc2c1nc[nH+]c2N[C@H]1CCCS(=O)(=O)C1 ZINC000069145083 348834211 /nfs/dbraw/zinc/83/42/11/348834211.db2.gz HFNTUXRJFRTQJT-QMMMGPOBSA-N 1 2 281.341 0.352 50 0 CCAALO CCc1noc([C@@H](C)NC[C@@H]2C[N@H+](C)CCO2)n1 ZINC000069570332 348852094 /nfs/dbraw/zinc/85/20/94/348852094.db2.gz ADMVTNFUGVNKGP-NXEZZACHSA-N 1 2 254.334 0.613 50 0 CCAALO CCc1noc([C@@H](C)NC[C@@H]2C[N@@H+](C)CCO2)n1 ZINC000069570332 348852097 /nfs/dbraw/zinc/85/20/97/348852097.db2.gz ADMVTNFUGVNKGP-NXEZZACHSA-N 1 2 254.334 0.613 50 0 CCAALO CCc1noc([C@@H](C)[NH2+]C[C@@H]2CN(C)CCO2)n1 ZINC000069570332 348852099 /nfs/dbraw/zinc/85/20/99/348852099.db2.gz ADMVTNFUGVNKGP-NXEZZACHSA-N 1 2 254.334 0.613 50 0 CCAALO Cc1ncc2c(n1)C[N@H+](CCCS(=O)(=O)N(C)C)CC2 ZINC000069560210 348852387 /nfs/dbraw/zinc/85/23/87/348852387.db2.gz VJBWNEWVBQMJEI-UHFFFAOYSA-N 1 2 298.412 0.425 50 0 CCAALO Cc1ncc2c(n1)C[N@@H+](CCCS(=O)(=O)N(C)C)CC2 ZINC000069560210 348852389 /nfs/dbraw/zinc/85/23/89/348852389.db2.gz VJBWNEWVBQMJEI-UHFFFAOYSA-N 1 2 298.412 0.425 50 0 CCAALO O=C(CN1CSCC1=O)N1CCC[C@H](n2cc[nH+]c2)C1 ZINC000069815097 348862698 /nfs/dbraw/zinc/86/26/98/348862698.db2.gz GLYBZXVSKCUUCU-NSHDSACASA-N 1 2 294.380 0.580 50 0 CCAALO Cn1cnc2c1CC[N@H+](C[C@@H](O)COC[C@@H]1CCCO1)C2 ZINC000072254013 348916855 /nfs/dbraw/zinc/91/68/55/348916855.db2.gz FKJZPPHFAWNVRX-OLZOCXBDSA-N 1 2 295.383 0.335 50 0 CCAALO Cn1cnc2c1CC[N@@H+](C[C@@H](O)COC[C@@H]1CCCO1)C2 ZINC000072254013 348916857 /nfs/dbraw/zinc/91/68/57/348916857.db2.gz FKJZPPHFAWNVRX-OLZOCXBDSA-N 1 2 295.383 0.335 50 0 CCAALO Cn1c[nH+]c2c1CCN(C[C@@H](O)COC[C@@H]1CCCO1)C2 ZINC000072254013 348916859 /nfs/dbraw/zinc/91/68/59/348916859.db2.gz 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299.338 0.644 50 0 CCAALO NC(=O)c1cccc(C[N@@H+]2CC[C@@](F)(CO)C2)c1 ZINC000338627820 355384631 /nfs/dbraw/zinc/38/46/31/355384631.db2.gz XTVHXBGFFHMGMU-ZDUSSCGKSA-N 1 2 252.289 0.692 50 0 CCAALO NC(=O)c1cccc(C[N@H+]2CC[C@@](F)(CO)C2)c1 ZINC000338627820 355384633 /nfs/dbraw/zinc/38/46/33/355384633.db2.gz XTVHXBGFFHMGMU-ZDUSSCGKSA-N 1 2 252.289 0.692 50 0 CCAALO O=C(N[C@H]1CCc2[nH+]ccn2C1)c1cnn2cccnc12 ZINC000097197749 295907174 /nfs/dbraw/zinc/90/71/74/295907174.db2.gz QSNCEPNVTDHCBH-JTQLQIEISA-N 1 2 282.307 0.671 50 0 CCAALO COCCn1nnc2c1CC[N@H+](C[C@@H]1CC[C@H](C)O1)C2 ZINC000328801084 202064812 /nfs/dbraw/zinc/06/48/12/202064812.db2.gz ZASRKBLLHIVQIL-RYUDHWBXSA-N 1 2 280.372 0.850 50 0 CCAALO COCCn1nnc2c1CC[N@@H+](C[C@@H]1CC[C@H](C)O1)C2 ZINC000328801084 202064814 /nfs/dbraw/zinc/06/48/14/202064814.db2.gz ZASRKBLLHIVQIL-RYUDHWBXSA-N 1 2 280.372 0.850 50 0 CCAALO Cc1[nH]nc(CCC(=O)N2CC[N@@H+](C)[C@@H](CCO)C2)c1C ZINC000584893207 359233569 /nfs/dbraw/zinc/23/35/69/359233569.db2.gz MXEQEWVZCNZVFS-ZDUSSCGKSA-N 1 2 294.399 0.484 50 0 CCAALO Cc1[nH]nc(CCC(=O)N2CC[N@H+](C)[C@@H](CCO)C2)c1C ZINC000584893207 359233572 /nfs/dbraw/zinc/23/35/72/359233572.db2.gz MXEQEWVZCNZVFS-ZDUSSCGKSA-N 1 2 294.399 0.484 50 0 CCAALO Cc1cc(C)nc(NC[C@@H](O)C[NH+]2CCOCC2)n1 ZINC000298274016 200379502 /nfs/dbraw/zinc/37/95/02/200379502.db2.gz LXWILTWOHKBGTG-GFCCVEGCSA-N 1 2 266.345 0.198 50 0 CCAALO CC[NH+](CC)CC(=O)N1CCS(=O)(=O)CC[C@@H]1C ZINC000170614075 284573051 /nfs/dbraw/zinc/57/30/51/284573051.db2.gz XOLCGICZBDXNOI-NSHDSACASA-N 1 2 276.402 0.364 50 0 CCAALO CC(C(=O)NC[C@H](O)C[NH+]1CCOCC1)=C1CCCC1 ZINC000095442296 256881042 /nfs/dbraw/zinc/88/10/42/256881042.db2.gz NFNFIHNHUMAHGY-AWEZNQCLSA-N 1 2 282.384 0.686 50 0 CCAALO C[C@]1(O)CCN(C(=O)C[NH+]2Cc3ccccc3C2)C[C@@H]1O ZINC000096164900 256886578 /nfs/dbraw/zinc/88/65/78/256886578.db2.gz FGLLAILEVPNKDA-HOCLYGCPSA-N 1 2 290.363 0.346 50 0 CCAALO COC(=O)[C@@H](C[NH+]1CCN(C)CC1)[C@H](O)c1ccncc1 ZINC000022924176 388798495 /nfs/dbraw/zinc/79/84/95/388798495.db2.gz PMPOLYPXINZKOK-UONOGXRCSA-N 1 2 293.367 0.152 50 0 CCAALO CN1C(=O)C(=O)N(C[N@H+](C)Cc2cccc(F)c2)C1=O ZINC000023623763 388805020 /nfs/dbraw/zinc/80/50/20/388805020.db2.gz GKYCIDFLEKJHLA-UHFFFAOYSA-N 1 2 279.271 0.636 50 0 CCAALO CN1C(=O)C(=O)N(C[N@@H+](C)Cc2cccc(F)c2)C1=O ZINC000023623763 388805022 /nfs/dbraw/zinc/80/50/22/388805022.db2.gz GKYCIDFLEKJHLA-UHFFFAOYSA-N 1 2 279.271 0.636 50 0 CCAALO C[C@H]1NC(=S)N(Cc2ccc(-n3cc[nH+]c3)nc2)C1=O ZINC000012535611 388785700 /nfs/dbraw/zinc/78/57/00/388785700.db2.gz ZWSQMBNALOAFPG-SECBINFHSA-N 1 2 287.348 0.873 50 0 CCAALO COc1ncccc1NC(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000048253675 388889168 /nfs/dbraw/zinc/88/91/68/388889168.db2.gz YHMHRWWJVLOWPT-LLVKDONJSA-N 1 2 294.355 0.932 50 0 CCAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)NC[C@@H]1CCOC1 ZINC000049154460 388917517 /nfs/dbraw/zinc/91/75/17/388917517.db2.gz QCQMBIKVQXCQNJ-QWRGUYRKSA-N 1 2 252.318 0.607 50 0 CCAALO CC(C)c1ccc(CCNC(=O)C[N@H+](C)CC(N)=O)cc1 ZINC000051826957 388927758 /nfs/dbraw/zinc/92/77/58/388927758.db2.gz GQTWOFPQLFOTFD-UHFFFAOYSA-N 1 2 291.395 0.886 50 0 CCAALO CC(C)c1ccc(CCNC(=O)C[N@@H+](C)CC(N)=O)cc1 ZINC000051826957 388927760 /nfs/dbraw/zinc/92/77/60/388927760.db2.gz GQTWOFPQLFOTFD-UHFFFAOYSA-N 1 2 291.395 0.886 50 0 CCAALO C[N@H+](CC(=O)NC(C)(C)C)[C@@H]1CCC[C@@H]1S(C)(=O)=O ZINC000084093861 389003242 /nfs/dbraw/zinc/00/32/42/389003242.db2.gz RSIPZIJBQVHTSA-MNOVXSKESA-N 1 2 290.429 0.799 50 0 CCAALO C[N@@H+](CC(=O)NC(C)(C)C)[C@@H]1CCC[C@@H]1S(C)(=O)=O ZINC000084093861 389003248 /nfs/dbraw/zinc/00/32/48/389003248.db2.gz RSIPZIJBQVHTSA-MNOVXSKESA-N 1 2 290.429 0.799 50 0 CCAALO Cc1nn(C)c(N2CCN(c3cc(C)[nH+]cn3)CC2)c1N ZINC000302589649 389074482 /nfs/dbraw/zinc/07/44/82/389074482.db2.gz WCUBOXUIRFQDBA-UHFFFAOYSA-N 1 2 287.371 0.736 50 0 CCAALO Cc1c(C(=O)NC[C@@H]2C[N@H+](C)CCO2)ccn1C ZINC000195152900 389117103 /nfs/dbraw/zinc/11/71/03/389117103.db2.gz RUBXNAMSZOTNHZ-LLVKDONJSA-N 1 2 251.330 0.394 50 0 CCAALO Cc1c(C(=O)NC[C@@H]2C[N@@H+](C)CCO2)ccn1C ZINC000195152900 389117106 /nfs/dbraw/zinc/11/71/06/389117106.db2.gz RUBXNAMSZOTNHZ-LLVKDONJSA-N 1 2 251.330 0.394 50 0 CCAALO CC(C)SCC[N@@H+]1CCN2CCS(=O)(=O)C[C@@H]2C1 ZINC000408524054 389373606 /nfs/dbraw/zinc/37/36/06/389373606.db2.gz PQUAKTIWFDFBSM-LBPRGKRZSA-N 1 2 292.470 0.543 50 0 CCAALO CC(C)SCC[N@H+]1CCN2CCS(=O)(=O)C[C@@H]2C1 ZINC000408524054 389373611 /nfs/dbraw/zinc/37/36/11/389373611.db2.gz PQUAKTIWFDFBSM-LBPRGKRZSA-N 1 2 292.470 0.543 50 0 CCAALO CC(C)[N@H+](C)Cc1nc(CN2C(=O)NC(C)(C)C2=O)no1 ZINC000274071209 389482696 /nfs/dbraw/zinc/48/26/96/389482696.db2.gz UDAGUMJJIMLFKI-UHFFFAOYSA-N 1 2 295.343 0.740 50 0 CCAALO CC(C)[N@@H+](C)Cc1nc(CN2C(=O)NC(C)(C)C2=O)no1 ZINC000274071209 389482698 /nfs/dbraw/zinc/48/26/98/389482698.db2.gz UDAGUMJJIMLFKI-UHFFFAOYSA-N 1 2 295.343 0.740 50 0 CCAALO CCN1C[C@H](CNC(=O)N(C)Cc2[nH]cc[nH+]2)CC1=O ZINC000426498773 389670224 /nfs/dbraw/zinc/67/02/24/389670224.db2.gz VLCADVZFKAUDMC-JTQLQIEISA-N 1 2 279.344 0.420 50 0 CCAALO CC[C@H](C)[NH+]1CCN(c2nc3[nH]ncc3c(=O)[nH]2)CC1 ZINC000580402526 390243539 /nfs/dbraw/zinc/24/35/39/390243539.db2.gz PUMDECSTELDNCQ-VIFPVBQESA-N 1 2 276.344 0.979 50 0 CCAALO [NH2+]=C1NC(O)=C[C@H](C(=O)NCCc2ccccc2)S1 ZINC000004698553 170001055 /nfs/dbraw/zinc/00/10/55/170001055.db2.gz NCUARQUPUKJTAG-SNVBAGLBSA-N 1 2 277.349 0.692 50 0 CCAALO Cc1cc(C)cc(NC(=O)C[C@H]2[NH2+]CCNC2=O)c1 ZINC000004702803 170001808 /nfs/dbraw/zinc/00/18/08/170001808.db2.gz AHRNUTIYXJYOHQ-GFCCVEGCSA-N 1 2 261.325 0.720 50 0 CCAALO Cc1ccccc1CNC(=O)C[N@@H+]1CCCC[C@@H]1C(N)=O ZINC000009256268 170368930 /nfs/dbraw/zinc/36/89/30/170368930.db2.gz ROARIYYVCAIRIH-CQSZACIVSA-N 1 2 289.379 0.951 50 0 CCAALO Cc1ccccc1CNC(=O)C[N@H+]1CCCC[C@@H]1C(N)=O ZINC000009256268 170368931 /nfs/dbraw/zinc/36/89/31/170368931.db2.gz ROARIYYVCAIRIH-CQSZACIVSA-N 1 2 289.379 0.951 50 0 CCAALO CCN(CC)c1[nH+]cccc1CNC(=O)Cn1cncn1 ZINC000019143544 170753563 /nfs/dbraw/zinc/75/35/63/170753563.db2.gz PSXSXQZDXUHPCZ-UHFFFAOYSA-N 1 2 288.355 0.836 50 0 CCAALO CCOC(=O)N1CC[NH+](C[C@H](O)COC(C)(C)C)CC1 ZINC000020707192 171269750 /nfs/dbraw/zinc/26/97/50/171269750.db2.gz YVFDPUYRWQOXNZ-LBPRGKRZSA-N 1 2 288.388 0.937 50 0 CCAALO CNC(=S)N1CC[NH+](Cc2cccnc2)CC1 ZINC000020675871 171269847 /nfs/dbraw/zinc/26/98/47/171269847.db2.gz PYGIRENATGIHCH-UHFFFAOYSA-N 1 2 250.371 0.704 50 0 CCAALO Cc1ccc(CN(C)C(=O)C[C@H]2C(=O)NCC[N@H+]2C)cc1 ZINC000020914278 171279715 /nfs/dbraw/zinc/27/97/15/171279715.db2.gz PHAKNMBKGUQCHC-AWEZNQCLSA-N 1 2 289.379 0.774 50 0 CCAALO Cc1ccc(CN(C)C(=O)C[C@H]2C(=O)NCC[N@@H+]2C)cc1 ZINC000020914278 171279717 /nfs/dbraw/zinc/27/97/17/171279717.db2.gz PHAKNMBKGUQCHC-AWEZNQCLSA-N 1 2 289.379 0.774 50 0 CCAALO CS(=O)(=O)CC[C@H]([NH3+])c1nc(-c2ccncc2)no1 ZINC000021814122 171331263 /nfs/dbraw/zinc/33/12/63/171331263.db2.gz PSIBCGBILFOQTO-VIFPVBQESA-N 1 2 282.325 0.566 50 0 CCAALO COc1cccc(OC)c1OC[C@H](O)C[NH+]1CCOCC1 ZINC000023633450 171424858 /nfs/dbraw/zinc/42/48/58/171424858.db2.gz GHRCNEZIQGGZEE-GFCCVEGCSA-N 1 2 297.351 0.776 50 0 CCAALO C[NH+]1CCN(S(=O)(=O)c2cccnc2Cl)CC1 ZINC000035186194 172040554 /nfs/dbraw/zinc/04/05/54/172040554.db2.gz FSHXPUWMIOVPKA-UHFFFAOYSA-N 1 2 275.761 0.671 50 0 CCAALO COCCN1Cc2[nH+]c3cc(N)ccc3n2CC1=O ZINC000035327451 172128095 /nfs/dbraw/zinc/12/80/95/172128095.db2.gz ZQUOYZIUJRVRJM-UHFFFAOYSA-N 1 2 260.297 0.607 50 0 CCAALO CN1N=C(C(=O)Nc2ccc(-n3cc[nH+]c3)nc2)CCC1=O ZINC000037170497 173004162 /nfs/dbraw/zinc/00/41/62/173004162.db2.gz CQJWGIHCAOAZEE-UHFFFAOYSA-N 1 2 298.306 0.814 50 0 CCAALO C[C@@H](CNC(=O)c1cc(C2CC2)n[nH]1)[NH+]1CCOCC1 ZINC000040087337 174188002 /nfs/dbraw/zinc/18/80/02/174188002.db2.gz HQSAEOYBVALVPC-JTQLQIEISA-N 1 2 278.356 0.738 50 0 CCAALO COC[C@@H](O)C[NH2+]CCc1ccc(OC)c(OC)c1 ZINC000044125366 175143554 /nfs/dbraw/zinc/14/35/54/175143554.db2.gz VOYCIJVEWNMLON-LBPRGKRZSA-N 1 2 269.341 0.843 50 0 CCAALO COC(=O)[C@H]([NH3+])Cc1cc([C@H]2CCCN2C(C)=O)no1 ZINC000044126726 175144332 /nfs/dbraw/zinc/14/43/32/175144332.db2.gz QXCMWXOKADMCSS-ZYHUDNBSSA-N 1 2 281.312 0.401 50 0 CCAALO O=C(C[NH+]1CCN(c2nccs2)CC1)N1CCOCC1 ZINC000044869044 175267918 /nfs/dbraw/zinc/26/79/18/175267918.db2.gz IGKVFMNSECNUHF-UHFFFAOYSA-N 1 2 296.396 0.124 50 0 CCAALO Cc1cc(C(=O)NC[C@@H](C)[NH+]2CCOCC2)no1 ZINC000046269286 175395316 /nfs/dbraw/zinc/39/53/16/175395316.db2.gz WVISHWARPTWRLC-SECBINFHSA-N 1 2 253.302 0.434 50 0 CCAALO CC(=O)N1CCC[C@H]1C(=O)N[C@H]1CCc2[nH+]ccn2C1 ZINC000065516988 175746193 /nfs/dbraw/zinc/74/61/93/175746193.db2.gz CCXQTLUVUKWQDH-RYUDHWBXSA-N 1 2 276.340 0.325 50 0 CCAALO COc1cccc(C[N@@H+]2C[C@H](O)C[C@H]2C(N)=O)c1Cl ZINC000665049417 415519190 /nfs/dbraw/zinc/51/91/90/415519190.db2.gz TUFMIFYBLCCCRD-ZJUUUORDSA-N 1 2 284.743 0.769 50 0 CCAALO COc1cccc(C[N@H+]2C[C@H](O)C[C@H]2C(N)=O)c1Cl ZINC000665049417 415519194 /nfs/dbraw/zinc/51/91/94/415519194.db2.gz TUFMIFYBLCCCRD-ZJUUUORDSA-N 1 2 284.743 0.769 50 0 CCAALO O=C1OCC[C@H]1[NH2+]C[C@@H]1CCCN1c1cccnn1 ZINC000071859879 176279991 /nfs/dbraw/zinc/27/99/91/176279991.db2.gz ITVXMQHTEMZERK-WDEREUQCSA-N 1 2 262.313 0.351 50 0 CCAALO Cc1ccoc1C(=O)N1CC[NH+](C[C@H](C)O)CC1 ZINC000071871109 176284049 /nfs/dbraw/zinc/28/40/49/176284049.db2.gz HSZOJTCYUMYMPA-NSHDSACASA-N 1 2 252.314 0.727 50 0 CCAALO O=C1OCC[C@H]1[N@@H+]1CCCC[C@H]1Cn1cncn1 ZINC000071876259 176285904 /nfs/dbraw/zinc/28/59/04/176285904.db2.gz KXYLUQWUDOSGHZ-WDEREUQCSA-N 1 2 250.302 0.448 50 0 CCAALO O=C1OCC[C@H]1[N@H+]1CCCC[C@H]1Cn1cncn1 ZINC000071876259 176285906 /nfs/dbraw/zinc/28/59/06/176285906.db2.gz KXYLUQWUDOSGHZ-WDEREUQCSA-N 1 2 250.302 0.448 50 0 CCAALO CCOC(=O)c1cnn(CC[N@@H+]2CCOC[C@H]2C)c1N ZINC000071893062 176291555 /nfs/dbraw/zinc/29/15/55/176291555.db2.gz DJVLVOMAKIIXOK-SNVBAGLBSA-N 1 2 282.344 0.363 50 0 CCAALO CCOC(=O)c1cnn(CC[N@H+]2CCOC[C@H]2C)c1N ZINC000071893062 176291557 /nfs/dbraw/zinc/29/15/57/176291557.db2.gz DJVLVOMAKIIXOK-SNVBAGLBSA-N 1 2 282.344 0.363 50 0 CCAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)COC[C@H]1CCCO1)C2 ZINC000072279424 176357580 /nfs/dbraw/zinc/35/75/80/176357580.db2.gz WXPZZKOASPDHNV-QWHCGFSZSA-N 1 2 293.367 0.818 50 0 CCAALO O=C(c1c[nH]c(=O)cn1)N1CCC[C@H](c2[nH]cc[nH+]2)C1 ZINC000077389217 177262077 /nfs/dbraw/zinc/26/20/77/177262077.db2.gz HQVHYUMWKQLIRZ-VIFPVBQESA-N 1 2 273.296 0.513 50 0 CCAALO Cc1cc(N)n(CC(=O)N2CCC[C@@H](c3[nH]cc[nH+]3)C2)n1 ZINC000077407785 177264169 /nfs/dbraw/zinc/26/41/69/177264169.db2.gz OSSMGNIGFXAQES-LLVKDONJSA-N 1 2 288.355 0.903 50 0 CCAALO Cc1noc(CN2CC[NH+]([C@@H](C)C(=O)NC3CC3)CC2)n1 ZINC000078241691 177328216 /nfs/dbraw/zinc/32/82/16/177328216.db2.gz ZOEVGZJGEWKYRD-JTQLQIEISA-N 1 2 293.371 0.163 50 0 CCAALO C[C@@H](CS(C)(=O)=O)Nc1ccc(N2CCOCC2)[nH+]c1 ZINC000081900046 544484688 /nfs/dbraw/zinc/48/46/88/544484688.db2.gz PPIVEQAIDCWKTK-NSHDSACASA-N 1 2 299.396 0.763 50 0 CCAALO CN(C)C(=O)[C@@H]1CCCN1c1ncnc2c1C[N@H+](C)CC2 ZINC000222191665 544819640 /nfs/dbraw/zinc/81/96/40/544819640.db2.gz NNOJVZWJPYLUCK-ZDUSSCGKSA-N 1 2 289.383 0.522 50 0 CCAALO CN(C)C(=O)[C@@H]1CCCN1c1ncnc2c1C[N@@H+](C)CC2 ZINC000222191665 544819645 /nfs/dbraw/zinc/81/96/45/544819645.db2.gz NNOJVZWJPYLUCK-ZDUSSCGKSA-N 1 2 289.383 0.522 50 0 CCAALO CCN1CCN(c2[nH+]cnc3c2c(C)nn3C)[C@@H](C)C1=O ZINC000072470231 276388933 /nfs/dbraw/zinc/38/89/33/276388933.db2.gz ILLBLGBFNUCVAC-JTQLQIEISA-N 1 2 288.355 0.729 50 0 CCAALO CCc1c[nH+]c(C)nc1N1CCS(=O)(=O)CC1 ZINC000065410135 281469967 /nfs/dbraw/zinc/46/99/67/281469967.db2.gz WVXVUVYVQMZJAP-UHFFFAOYSA-N 1 2 255.343 0.582 50 0 CCAALO O=c1[nH]c(O)c([C@H]2[NH2+]CCc3c4ccccc4[nH]c32)c(=O)[nH]1 ZINC000020610908 304814292 /nfs/dbraw/zinc/81/42/92/304814292.db2.gz GKIOPCKJTROXBJ-GFCCVEGCSA-N 1 2 298.302 0.485 50 0 biogenic CCAALO CC(=O)NCCNC(=O)N[C@@H](c1[nH+]ccn1C)C(C)C ZINC000534675155 328346654 /nfs/dbraw/zinc/34/66/54/328346654.db2.gz VGZWWRKXJYZXJB-LLVKDONJSA-N 1 2 281.360 0.553 50 0 CCAALO CC(C)OCCS(=O)(=O)N1CC[NH+](C2CCC2)CC1 ZINC000096451043 527986907 /nfs/dbraw/zinc/98/69/07/527986907.db2.gz CAOJPIWTTWDSQV-UHFFFAOYSA-N 1 2 290.429 0.911 50 0 CCAALO Cn1ccnc1[C@H]([NH2+]C(CO)CO)c1ccccc1 ZINC000670438865 545235025 /nfs/dbraw/zinc/23/50/25/545235025.db2.gz AWVQITDERZSMST-CYBMUJFWSA-N 1 2 261.325 0.452 50 0 CCAALO C[C@H](C(=O)NC1CCS(=O)(=O)CC1)[NH+]1CCCC1 ZINC000670450309 545235759 /nfs/dbraw/zinc/23/57/59/545235759.db2.gz KBPPBRBRHJCQHX-SNVBAGLBSA-N 1 2 274.386 0.164 50 0 CCAALO C[C@H]1CN(c2cc(N3CCC[C@H]3CO)nc[nH+]2)CCO1 ZINC000257365231 567927889 /nfs/dbraw/zinc/92/78/89/567927889.db2.gz VQMOHCHDMLDJKJ-RYUDHWBXSA-N 1 2 278.356 0.663 50 0 CCAALO C[C@H]1CN(c2cc(N3CCC[C@H]3CO)[nH+]cn2)CCO1 ZINC000257365231 567927891 /nfs/dbraw/zinc/92/78/91/567927891.db2.gz VQMOHCHDMLDJKJ-RYUDHWBXSA-N 1 2 278.356 0.663 50 0 CCAALO CCN(CC[NH+]1CCOCC1)C(=O)C[C@H]1CCCOC1 ZINC000952992307 615047556 /nfs/dbraw/zinc/04/75/56/615047556.db2.gz ZHJISVDTXMRYQJ-CQSZACIVSA-N 1 2 284.400 0.984 50 0 CCAALO COCCn1c[nH+]cc1CNC(=O)Nc1nncs1 ZINC000023250343 623334269 /nfs/dbraw/zinc/33/42/69/623334269.db2.gz NPHBMIMWZFGHCX-UHFFFAOYSA-N 1 2 282.329 0.703 50 0 CCAALO O=C(c1ccccc1-c1nn[nH]n1)N1CCn2c[nH+]cc2C1 ZINC000072158931 638693377 /nfs/dbraw/zinc/69/33/77/638693377.db2.gz SFGXNAIXGGBXEU-UHFFFAOYSA-N 1 2 295.306 0.719 50 0 CCAALO C[C@@]1(C(N)=O)CCCC[N@@H+]1CC(=O)NC1CCOCC1 ZINC000185946774 638793180 /nfs/dbraw/zinc/79/31/80/638793180.db2.gz JJSGOGDOHOXCFR-AWEZNQCLSA-N 1 2 283.372 0.012 50 0 CCAALO C[C@@]1(C(N)=O)CCCC[N@H+]1CC(=O)NC1CCOCC1 ZINC000185946774 638793181 /nfs/dbraw/zinc/79/31/81/638793181.db2.gz JJSGOGDOHOXCFR-AWEZNQCLSA-N 1 2 283.372 0.012 50 0 CCAALO CC(C)[N@@H+]1CCNC(=O)[C@H]1Cc1nc(-c2ccco2)n[nH]1 ZINC000828314950 821758502 /nfs/dbraw/zinc/75/85/02/821758502.db2.gz FEVDGCCGNDDASZ-SNVBAGLBSA-N 1 2 289.339 0.816 50 0 CCAALO CC(C)[N@H+]1CCNC(=O)[C@H]1Cc1nc(-c2ccco2)n[nH]1 ZINC000828314950 821758506 /nfs/dbraw/zinc/75/85/06/821758506.db2.gz FEVDGCCGNDDASZ-SNVBAGLBSA-N 1 2 289.339 0.816 50 0 CCAALO COC[C@H]1CCC[N@@H+]1Cc1nc(N)nc(N(C)C)n1 ZINC000083243403 178367434 /nfs/dbraw/zinc/36/74/34/178367434.db2.gz OMKZBPMFDRCRNP-SECBINFHSA-N 1 2 266.349 0.131 50 0 CCAALO COC[C@H]1CCC[N@H+]1Cc1nc(N)nc(N(C)C)n1 ZINC000083243403 178367435 /nfs/dbraw/zinc/36/74/35/178367435.db2.gz OMKZBPMFDRCRNP-SECBINFHSA-N 1 2 266.349 0.131 50 0 CCAALO CO[C@@H](C)C(=O)N(C[C@@H]1C[N@H+](C)CCO1)c1nccs1 ZINC000095402083 349608015 /nfs/dbraw/zinc/60/80/15/349608015.db2.gz BNPHETLTYFCYRX-QWRGUYRKSA-N 1 2 299.396 0.842 50 0 CCAALO CO[C@@H](C)C(=O)N(C[C@@H]1C[N@@H+](C)CCO1)c1nccs1 ZINC000095402083 349608017 /nfs/dbraw/zinc/60/80/17/349608017.db2.gz BNPHETLTYFCYRX-QWRGUYRKSA-N 1 2 299.396 0.842 50 0 CCAALO CN(C[C@@H]1CN(Cc2[nH]cc[nH+]2)CCO1)c1cccnn1 ZINC000095402334 349608484 /nfs/dbraw/zinc/60/84/84/349608484.db2.gz SDYDZAZFOYITCI-GFCCVEGCSA-N 1 2 288.355 0.537 50 0 CCAALO O=C(NCCC[N@@H+]1CCNC(=O)C1)Nc1ccccn1 ZINC000095455374 349612758 /nfs/dbraw/zinc/61/27/58/349612758.db2.gz QVTZSMJPXXKVRF-UHFFFAOYSA-N 1 2 277.328 0.025 50 0 CCAALO O=C(NCCC[N@H+]1CCNC(=O)C1)Nc1ccccn1 ZINC000095455374 349612761 /nfs/dbraw/zinc/61/27/61/349612761.db2.gz QVTZSMJPXXKVRF-UHFFFAOYSA-N 1 2 277.328 0.025 50 0 CCAALO Cc1nc(N2CC[C@](C)(O)[C@@H](O)C2)c2c([nH+]1)CCC2 ZINC000096147937 349617423 /nfs/dbraw/zinc/61/74/23/349617423.db2.gz YDYPSEDDHWWCBG-JSGCOSHPSA-N 1 2 263.341 0.596 50 0 CCAALO C/C=C/C=C\C(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1[NH+]1CCCC1 ZINC000096258897 349619334 /nfs/dbraw/zinc/61/93/34/349619334.db2.gz VQYPGPDAVJIKKH-POTKMVTMSA-N 1 2 298.408 0.496 50 0 CCAALO C[C@@H](NC(=O)c1ccc(O)cc1F)[C@@H]1C[N@H+](C)CCO1 ZINC000097100809 349627579 /nfs/dbraw/zinc/62/75/79/349627579.db2.gz UQSDRRCCNSAYCN-RNCFNFMXSA-N 1 2 282.315 0.980 50 0 CCAALO C[C@@H](NC(=O)c1ccc(O)cc1F)[C@@H]1C[N@@H+](C)CCO1 ZINC000097100809 349627581 /nfs/dbraw/zinc/62/75/81/349627581.db2.gz UQSDRRCCNSAYCN-RNCFNFMXSA-N 1 2 282.315 0.980 50 0 CCAALO Cc1cccc(=O)n1CCC(=O)NCCc1c[nH+]c[nH]1 ZINC000097098868 349627655 /nfs/dbraw/zinc/62/76/55/349627655.db2.gz OJGOJUJNVGEBJE-UHFFFAOYSA-N 1 2 274.324 0.629 50 0 CCAALO Cc1cccc(=O)n1CCC(=O)NCCc1c[nH]c[nH+]1 ZINC000097098868 349627659 /nfs/dbraw/zinc/62/76/59/349627659.db2.gz OJGOJUJNVGEBJE-UHFFFAOYSA-N 1 2 274.324 0.629 50 0 CCAALO C[C@H](NC(=O)c1ccc(O)cc1F)[C@@H]1C[N@H+](C)CCO1 ZINC000097100807 349627761 /nfs/dbraw/zinc/62/77/61/349627761.db2.gz UQSDRRCCNSAYCN-ZANVPECISA-N 1 2 282.315 0.980 50 0 CCAALO C[C@H](NC(=O)c1ccc(O)cc1F)[C@@H]1C[N@@H+](C)CCO1 ZINC000097100807 349627764 /nfs/dbraw/zinc/62/77/64/349627764.db2.gz UQSDRRCCNSAYCN-ZANVPECISA-N 1 2 282.315 0.980 50 0 CCAALO CCCCn1nnnc1CN1CCn2cc[nH+]c2C1 ZINC000097201548 349633840 /nfs/dbraw/zinc/63/38/40/349633840.db2.gz XXICLGJKWPOIQL-UHFFFAOYSA-N 1 2 261.333 0.686 50 0 CCAALO O=S(=O)([C@H]1CCOC1)N1CCC[C@H]1Cn1cc[nH+]c1 ZINC000107057124 349735807 /nfs/dbraw/zinc/73/58/07/349735807.db2.gz LMWOCKFDFYWDFQ-RYUDHWBXSA-N 1 2 285.369 0.466 50 0 CCAALO Cc1nc(CN2CCC[C@H]([NH2+][C@H]3CCOC3=O)C2)no1 ZINC000106907378 349735011 /nfs/dbraw/zinc/73/50/11/349735011.db2.gz KQPUHLIIJXYHTK-QWRGUYRKSA-N 1 2 280.328 0.248 50 0 CCAALO C[C@@H](C(=O)N[C@@H]1CCCC[C@H]1O)[NH+]1CCSCC1 ZINC000187058599 136914363 /nfs/dbraw/zinc/91/43/63/136914363.db2.gz JTDXAMVKJQVQOI-QJPTWQEYSA-N 1 2 272.414 0.843 50 0 CCAALO CN1CC[C@H]([NH+]2CCN(Cc3cccnc3)CC2)C1=O ZINC000120272206 349977034 /nfs/dbraw/zinc/97/70/34/349977034.db2.gz FHXWBVHHGDOATN-AWEZNQCLSA-N 1 2 274.368 0.430 50 0 CCAALO CN1CC[C@H](N2CC[NH+](Cc3cccnc3)CC2)C1=O ZINC000120272206 349977038 /nfs/dbraw/zinc/97/70/38/349977038.db2.gz FHXWBVHHGDOATN-AWEZNQCLSA-N 1 2 274.368 0.430 50 0 CCAALO O=C1CC[NH+](C[C@@H](O)COCc2ccco2)CC1 ZINC000002641655 347969728 /nfs/dbraw/zinc/96/97/28/347969728.db2.gz NLTQLBGNDNMOCH-GFCCVEGCSA-N 1 2 253.298 0.822 50 0 CCAALO C[NH+]1CCN(NC(=S)NCc2ccc(F)cc2)CC1 ZINC000002856894 347973881 /nfs/dbraw/zinc/97/38/81/347973881.db2.gz SRKCQLXTHVABEL-UHFFFAOYSA-N 1 2 282.388 0.952 50 0 CCAALO COc1cc(=O)n(C)cc1C(=O)NCCCn1cc[nH+]c1 ZINC000253473040 352536352 /nfs/dbraw/zinc/53/63/52/352536352.db2.gz RCTGUSOOPAGLRY-UHFFFAOYSA-N 1 2 290.323 0.411 50 0 CCAALO CC(C)[N@H+](CC(N)=O)CC(=O)NCc1ccccc1 ZINC000012685402 348020738 /nfs/dbraw/zinc/02/07/38/348020738.db2.gz XIJFEVDBAQNXOW-UHFFFAOYSA-N 1 2 263.341 0.499 50 0 CCAALO CC(C)[N@@H+](CC(N)=O)CC(=O)NCc1ccccc1 ZINC000012685402 348020742 /nfs/dbraw/zinc/02/07/42/348020742.db2.gz XIJFEVDBAQNXOW-UHFFFAOYSA-N 1 2 263.341 0.499 50 0 CCAALO O=C(OCC[NH+]1CCOCC1)c1ccc2c(c1)OCCO2 ZINC000019882903 348073243 /nfs/dbraw/zinc/07/32/43/348073243.db2.gz QWXGDSHNIMRRRB-UHFFFAOYSA-N 1 2 293.319 0.947 50 0 CCAALO C[C@H]1NC(=O)N(c2ccc(C[NH+]3CCOCC3)cc2)C1=O ZINC000016024700 348043834 /nfs/dbraw/zinc/04/38/34/348043834.db2.gz BVFZUJHBTDPLLK-LLVKDONJSA-N 1 2 289.335 0.964 50 0 CCAALO COc1cccc2c(=O)n(CC[NH+]3CCOCC3)cnc12 ZINC000032541556 348134555 /nfs/dbraw/zinc/13/45/55/348134555.db2.gz YOZQDFKMUMNYPH-UHFFFAOYSA-N 1 2 289.335 0.737 50 0 CCAALO COC(=O)[C@@H]([NH3+])Cc1cn(Cc2ccccc2)cn1 ZINC000031949785 348129586 /nfs/dbraw/zinc/12/95/86/348129586.db2.gz YFMBSJZZOLRNRV-ZDUSSCGKSA-N 1 2 259.309 0.974 50 0 CCAALO C[C@H](Cn1cc[nH+]c1)NC(=O)Cn1ccccc1=O ZINC000042534973 348284206 /nfs/dbraw/zinc/28/42/06/348284206.db2.gz QLHIUGSLVQOEOZ-LLVKDONJSA-N 1 2 260.297 0.250 50 0 CCAALO CS(=O)(=O)NCc1cc[nH+]c(N2CCCC2)c1 ZINC000042631850 348287016 /nfs/dbraw/zinc/28/70/16/348287016.db2.gz PJKQWECWEIEWIZ-UHFFFAOYSA-N 1 2 255.343 0.731 50 0 CCAALO C[C@@H](OCC(F)(F)F)C(=O)NC[C@H](C)[NH+]1CCOCC1 ZINC000043036170 348303973 /nfs/dbraw/zinc/30/39/73/348303973.db2.gz PPRJHUZPANIYQJ-VHSXEESVSA-N 1 2 298.305 0.791 50 0 CCAALO Cn1ncc2c1nc[nH+]c2N[C@@H]1CCCCNC1=O ZINC000049980349 348462588 /nfs/dbraw/zinc/46/25/88/348462588.db2.gz DJUGXYUGEYRQMN-SECBINFHSA-N 1 2 260.301 0.444 50 0 CCAALO CC(C)[C@@H](NC(=O)C[N@H+](C)CC(N)=O)c1cccs1 ZINC000051826894 348496304 /nfs/dbraw/zinc/49/63/04/348496304.db2.gz PYJZQCXLLFKXJI-CYBMUJFWSA-N 1 2 283.397 0.979 50 0 CCAALO CC(C)[C@@H](NC(=O)C[N@@H+](C)CC(N)=O)c1cccs1 ZINC000051826894 348496307 /nfs/dbraw/zinc/49/63/07/348496307.db2.gz PYJZQCXLLFKXJI-CYBMUJFWSA-N 1 2 283.397 0.979 50 0 CCAALO CCOc1ccc(C(=O)NC[C@@H]2C[N@H+](C)CCO2)cn1 ZINC000058404868 348626922 /nfs/dbraw/zinc/62/69/22/348626922.db2.gz NCADEXBHTLNZQT-GFCCVEGCSA-N 1 2 279.340 0.541 50 0 CCAALO CCOc1ccc(C(=O)NC[C@@H]2C[N@@H+](C)CCO2)cn1 ZINC000058404868 348626925 /nfs/dbraw/zinc/62/69/25/348626925.db2.gz NCADEXBHTLNZQT-GFCCVEGCSA-N 1 2 279.340 0.541 50 0 CCAALO COc1cccc(S(=O)(=O)CC[NH+]2CCC(O)CC2)c1 ZINC000058393650 348626949 /nfs/dbraw/zinc/62/69/49/348626949.db2.gz LMLBMQIKVREREM-UHFFFAOYSA-N 1 2 299.392 0.926 50 0 CCAALO O=C(NCC[NH+]1CCOCC1)Nc1ccccn1 ZINC000065449116 348716517 /nfs/dbraw/zinc/71/65/17/348716517.db2.gz TZHNUBGTXMSVHW-UHFFFAOYSA-N 1 2 250.302 0.535 50 0 CCAALO CC(C)CN1C[C@H](C(=O)N2CCc3[nH]c[nH+]c3C2)CC1=O ZINC000065528546 348720413 /nfs/dbraw/zinc/72/04/13/348720413.db2.gz ZUESNFSUJRUIEM-LLVKDONJSA-N 1 2 290.367 0.799 50 0 CCAALO CC(C)CN1C[C@H](C(=O)N2CCc3[nH+]c[nH]c3C2)CC1=O ZINC000065528546 348720416 /nfs/dbraw/zinc/72/04/16/348720416.db2.gz ZUESNFSUJRUIEM-LLVKDONJSA-N 1 2 290.367 0.799 50 0 CCAALO CCC(=O)N[C@@H](C)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000065212926 348708185 /nfs/dbraw/zinc/70/81/85/348708185.db2.gz TWCLQTZAUVOTGA-LBPRGKRZSA-N 1 2 290.367 0.645 50 0 CCAALO CC(C)Oc1cc(N2CCC(C(N)=O)CC2)nc(N)[nH+]1 ZINC000065372498 348711986 /nfs/dbraw/zinc/71/19/86/348711986.db2.gz DGVPGTHIARJNGE-UHFFFAOYSA-N 1 2 279.344 0.548 50 0 CCAALO CC(C)Oc1cc(N2CCC(C(N)=O)CC2)[nH+]c(N)n1 ZINC000065372498 348711988 /nfs/dbraw/zinc/71/19/88/348711988.db2.gz DGVPGTHIARJNGE-UHFFFAOYSA-N 1 2 279.344 0.548 50 0 CCAALO CC(C)(C)NC(=O)C[NH2+][C@H](C(N)=O)c1ccccc1 ZINC000068366350 348808301 /nfs/dbraw/zinc/80/83/01/348808301.db2.gz GTTGBPOKUYBLBG-LBPRGKRZSA-N 1 2 263.341 0.717 50 0 CCAALO Cc1ccc(N2CCC[C@@H]([NH2+][C@@H]3CCOC3=O)C2)nn1 ZINC000069848101 348863350 /nfs/dbraw/zinc/86/33/50/348863350.db2.gz AVQSKTUWTDPKJN-VXGBXAGGSA-N 1 2 276.340 0.659 50 0 CCAALO Cc1cc(C[NH+]2CCN(c3ccc4nncn4n3)CC2)on1 ZINC000069877154 348864270 /nfs/dbraw/zinc/86/42/70/348864270.db2.gz UMUZFGDLONSCFI-UHFFFAOYSA-N 1 2 299.338 0.743 50 0 CCAALO COc1cccc(S(=O)(=O)CC[N@@H+]2CCC[C@H]2CO)c1 ZINC000069900090 348865643 /nfs/dbraw/zinc/86/56/43/348865643.db2.gz ZLXTYCGBGRQTIH-LBPRGKRZSA-N 1 2 299.392 0.926 50 0 CCAALO COc1cccc(S(=O)(=O)CC[N@H+]2CCC[C@H]2CO)c1 ZINC000069900090 348865645 /nfs/dbraw/zinc/86/56/45/348865645.db2.gz ZLXTYCGBGRQTIH-LBPRGKRZSA-N 1 2 299.392 0.926 50 0 CCAALO C[C@@H](C(=O)NC[C@H]1CCCO1)[N@@H+]1CCc2cncnc2C1 ZINC000069917690 348866340 /nfs/dbraw/zinc/86/63/40/348866340.db2.gz URKWXYQSXIXENB-WCQYABFASA-N 1 2 290.367 0.518 50 0 CCAALO C[C@@H](C(=O)NC[C@H]1CCCO1)[N@H+]1CCc2cncnc2C1 ZINC000069917690 348866342 /nfs/dbraw/zinc/86/63/42/348866342.db2.gz URKWXYQSXIXENB-WCQYABFASA-N 1 2 290.367 0.518 50 0 CCAALO C/C=C/C=C/C(=O)N1CC[NH+]([C@@H](C)C(N)=O)CC1 ZINC000072291696 348920321 /nfs/dbraw/zinc/92/03/21/348920321.db2.gz KLKBKFNUEVUJIZ-KXGOJYIESA-N 1 2 251.330 0.137 50 0 CCAALO Cc1cc(C)n(CC[N@@H+]2CCO[C@@H](c3nnc(C)[nH]3)C2)n1 ZINC000076048796 349065646 /nfs/dbraw/zinc/06/56/46/349065646.db2.gz QXBLOFLKNIZNHX-CYBMUJFWSA-N 1 2 290.371 1.000 50 0 CCAALO Cc1cc(C)n(CC[N@H+]2CCO[C@@H](c3nnc(C)[nH]3)C2)n1 ZINC000076048796 349065650 /nfs/dbraw/zinc/06/56/50/349065650.db2.gz QXBLOFLKNIZNHX-CYBMUJFWSA-N 1 2 290.371 1.000 50 0 CCAALO C[C@H](C(=O)N1C[C@@H](C)[C@H]([NH+]2CCOCC2)C1)n1cncn1 ZINC000076051825 349066253 /nfs/dbraw/zinc/06/62/53/349066253.db2.gz ZXUIXPJVJKFOLF-JHJVBQTASA-N 1 2 293.371 0.018 50 0 CCAALO C[C@@H](C(=O)N(C)c1ccc[nH+]c1N(C)C)S(C)(=O)=O ZINC000079722525 349187980 /nfs/dbraw/zinc/18/79/80/349187980.db2.gz CJGPCXICDVMHLP-VIFPVBQESA-N 1 2 285.369 0.544 50 0 CCAALO C[C@H](CNC(=O)c1nccnc1N)Cn1cc[nH+]c1 ZINC000081800161 349284092 /nfs/dbraw/zinc/28/40/92/349284092.db2.gz RFGJQMDKXYUKTP-SECBINFHSA-N 1 2 260.301 0.321 50 0 CCAALO COC(=O)[C@@H]1C[C@H](O)C[N@@H+]1Cc1sc(C)nc1C ZINC000089559186 349394195 /nfs/dbraw/zinc/39/41/95/349394195.db2.gz LLFIHMITJFTLGM-UWVGGRQHSA-N 1 2 270.354 0.868 50 0 CCAALO COC(=O)[C@@H]1C[C@H](O)C[N@H+]1Cc1sc(C)nc1C ZINC000089559186 349394199 /nfs/dbraw/zinc/39/41/99/349394199.db2.gz LLFIHMITJFTLGM-UWVGGRQHSA-N 1 2 270.354 0.868 50 0 CCAALO C[C@@H]1CN(c2[nH+]c3c(cc2C(N)=O)CCC3)C[C@]1(C)O ZINC000091706357 180229861 /nfs/dbraw/zinc/22/98/61/180229861.db2.gz GGFAMPVDMFROOT-PSLIRLAXSA-N 1 2 275.352 0.876 50 0 CCAALO Cn1cnc(C(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000178148666 351221104 /nfs/dbraw/zinc/22/11/04/351221104.db2.gz UYPHGWRCEMSJFH-UHFFFAOYSA-N 1 2 271.324 0.778 50 0 CCAALO CS(=O)(=O)C[C@H]1CCC[N@H+](Cc2cccnc2N)C1 ZINC000216393551 351940822 /nfs/dbraw/zinc/94/08/22/351940822.db2.gz PUYVCAGYDGDFFG-NSHDSACASA-N 1 2 283.397 0.920 50 0 CCAALO CS(=O)(=O)C[C@H]1CCC[N@@H+](Cc2cccnc2N)C1 ZINC000216393551 351940825 /nfs/dbraw/zinc/94/08/25/351940825.db2.gz PUYVCAGYDGDFFG-NSHDSACASA-N 1 2 283.397 0.920 50 0 CCAALO Cn1c2ccccc2cc(C[N@@H+]2CCOC[C@H]2CO)c1=O ZINC000216407500 351942377 /nfs/dbraw/zinc/94/23/77/351942377.db2.gz DJTGQPULITYEOA-CQSZACIVSA-N 1 2 288.347 0.732 50 0 CCAALO Cn1c2ccccc2cc(C[N@H+]2CCOC[C@H]2CO)c1=O ZINC000216407500 351942379 /nfs/dbraw/zinc/94/23/79/351942379.db2.gz DJTGQPULITYEOA-CQSZACIVSA-N 1 2 288.347 0.732 50 0 CCAALO O=C(N[C@@H]1COCC[C@H]1O)c1ccc2[nH+]ccn2c1 ZINC000219109465 351964858 /nfs/dbraw/zinc/96/48/58/351964858.db2.gz FGEIXWOYXRXNKD-GHMZBOCLSA-N 1 2 261.281 0.214 50 0 CCAALO CCCn1ncnc1[C@H](C)NC(=O)Cn1cc[nH+]c1 ZINC000219626247 351968478 /nfs/dbraw/zinc/96/84/78/351968478.db2.gz FWUUZYBNAIDNBD-JTQLQIEISA-N 1 2 262.317 0.762 50 0 CCAALO O=C(NCc1c[nH+]cn1C1CC1)c1c[nH]c(=O)cn1 ZINC000220362146 351972471 /nfs/dbraw/zinc/97/24/71/351972471.db2.gz IHSRCLVUTNCGJN-UHFFFAOYSA-N 1 2 259.269 0.644 50 0 CCAALO Cn1cc[nH+]c1CCNC(=O)[C@@H]1CC(=O)N(C)C1(C)C ZINC000244718986 352312307 /nfs/dbraw/zinc/31/23/07/352312307.db2.gz LUQVNGHMMYSDNM-JTQLQIEISA-N 1 2 278.356 0.336 50 0 CCAALO Cn1cc([C@@H]2C[C@H]2C(=O)N[C@H]2CCc3[nH+]ccn3C2)cn1 ZINC000248134876 352432548 /nfs/dbraw/zinc/43/25/48/352432548.db2.gz ODPBJRRSALEBSZ-RWMBFGLXSA-N 1 2 285.351 0.851 50 0 CCAALO C[N@H+]1C[C@H]2CN(C(=O)c3cccs3)C[C@@H](C1)O2 ZINC000257184037 352550325 /nfs/dbraw/zinc/55/03/25/352550325.db2.gz SVMBAOGJCFXPRS-AOOOYVTPSA-N 1 2 252.339 0.903 50 0 CCAALO C[N@@H+]1C[C@H]2CN(C(=O)c3cccs3)C[C@@H](C1)O2 ZINC000257184037 352550329 /nfs/dbraw/zinc/55/03/29/352550329.db2.gz SVMBAOGJCFXPRS-AOOOYVTPSA-N 1 2 252.339 0.903 50 0 CCAALO COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(OC)cc2)C[NH2+]1 ZINC000299763111 354048355 /nfs/dbraw/zinc/04/83/55/354048355.db2.gz ZLZHWTIPAMFMCQ-PWSUYJOCSA-N 1 2 278.308 0.329 50 0 CCAALO Nc1c(C2=[NH+]CCCN2)nnn1Cc1ccccc1 ZINC000307027917 354178192 /nfs/dbraw/zinc/17/81/92/354178192.db2.gz IGSGBDHDXQEFIZ-UHFFFAOYSA-N 1 2 256.313 0.649 50 0 CCAALO O=C(NC[C@]1([NH+]2CCOCC2)CCSC1)c1ccon1 ZINC000328586784 354232402 /nfs/dbraw/zinc/23/24/02/354232402.db2.gz QPYMENBOHGUPRY-CYBMUJFWSA-N 1 2 297.380 0.612 50 0 CCAALO CCc1ccc(C[N@H+](C)CC(=O)N2CCOCC2)nc1 ZINC000338924134 355453196 /nfs/dbraw/zinc/45/31/96/355453196.db2.gz YYMZZFBFZYFYHS-UHFFFAOYSA-N 1 2 277.368 0.935 50 0 CCAALO CCc1ccc(C[N@@H+](C)CC(=O)N2CCOCC2)nc1 ZINC000338924134 355453199 /nfs/dbraw/zinc/45/31/99/355453199.db2.gz YYMZZFBFZYFYHS-UHFFFAOYSA-N 1 2 277.368 0.935 50 0 CCAALO C[N@@H+]1CCO[C@@H](Cn2cnc3cccnc3c2=O)C1 ZINC000584899330 359239629 /nfs/dbraw/zinc/23/96/29/359239629.db2.gz JOLGUWYWEYXWKD-SNVBAGLBSA-N 1 2 260.297 0.122 50 0 CCAALO C[N@H+]1CCO[C@@H](Cn2cnc3cccnc3c2=O)C1 ZINC000584899330 359239632 /nfs/dbraw/zinc/23/96/32/359239632.db2.gz JOLGUWYWEYXWKD-SNVBAGLBSA-N 1 2 260.297 0.122 50 0 CCAALO COCCn1c[nH+]cc1CNC(=O)c1cc(OC)ccn1 ZINC000584900465 359240664 /nfs/dbraw/zinc/24/06/64/359240664.db2.gz HSOANCDBGNGNPD-UHFFFAOYSA-N 1 2 290.323 0.863 50 0 CCAALO Cc1cc(=O)cc(C(=O)NC(C)(C)C[NH+]2CCOCC2)o1 ZINC000584901748 359241648 /nfs/dbraw/zinc/24/16/48/359241648.db2.gz BDBGNLUZNGDGHW-UHFFFAOYSA-N 1 2 294.351 0.789 50 0 CCAALO COCC(=O)N1CC[NH2+][C@H](c2cccc(F)c2)C1 ZINC000335313521 208167525 /nfs/dbraw/zinc/16/75/25/208167525.db2.gz ZRSSUVVGQGETHK-LBPRGKRZSA-N 1 2 252.289 0.945 50 0 CCAALO Cc1ccc2nc(C[NH+]3CCOCC3)cc(=O)n2c1 ZINC000023584205 388805382 /nfs/dbraw/zinc/80/53/82/388805382.db2.gz WPACDQOUWAAADW-UHFFFAOYSA-N 1 2 259.309 0.835 50 0 CCAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)COCC(F)(F)F ZINC000048333480 388889493 /nfs/dbraw/zinc/88/94/93/388889493.db2.gz UQXICQHBFNAPNH-QMMMGPOBSA-N 1 2 265.235 0.967 50 0 CCAALO CC(C)[N@H+](CC(N)=O)CC(=O)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000051966571 388927590 /nfs/dbraw/zinc/92/75/90/388927590.db2.gz VGHCSQJMUFWCJU-QWHCGFSZSA-N 1 2 297.399 0.352 50 0 CCAALO CC(C)[N@@H+](CC(N)=O)CC(=O)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000051966571 388927593 /nfs/dbraw/zinc/92/75/93/388927593.db2.gz VGHCSQJMUFWCJU-QWHCGFSZSA-N 1 2 297.399 0.352 50 0 CCAALO Nc1nc(N2CCOCC2)cc(NCC2CCOCC2)[nH+]1 ZINC000065381442 388942519 /nfs/dbraw/zinc/94/25/19/388942519.db2.gz KOIBZIXNASDCPW-UHFFFAOYSA-N 1 2 293.371 0.734 50 0 CCAALO Nc1nc(NCC2CCOCC2)cc(N2CCOCC2)[nH+]1 ZINC000065381442 388942521 /nfs/dbraw/zinc/94/25/21/388942521.db2.gz KOIBZIXNASDCPW-UHFFFAOYSA-N 1 2 293.371 0.734 50 0 CCAALO COCCN(CC(=O)N(C)C)c1[nH+]c(C)nc2[nH]ccc21 ZINC000095409123 389041780 /nfs/dbraw/zinc/04/17/80/389041780.db2.gz FVISSMDUSZFQKF-UHFFFAOYSA-N 1 2 291.355 0.807 50 0 CCAALO Cn1cc[nH+]c1CN1CCN(C(=O)C[C@H]2CCOC2)CC1 ZINC000329776689 389199609 /nfs/dbraw/zinc/19/96/09/389199609.db2.gz KCSLNMRXYBGEQL-CYBMUJFWSA-N 1 2 292.383 0.491 50 0 CCAALO C[C@H](O)[C@H]1CN(c2cc(NC3CC3)[nH+]cn2)CCO1 ZINC000334124711 389456565 /nfs/dbraw/zinc/45/65/65/389456565.db2.gz OFOFTZTXIIITIN-GXSJLCMTSA-N 1 2 264.329 0.637 50 0 CCAALO C[C@H](O)[C@H]1CN(c2cc(NC3CC3)nc[nH+]2)CCO1 ZINC000334124711 389456571 /nfs/dbraw/zinc/45/65/71/389456571.db2.gz OFOFTZTXIIITIN-GXSJLCMTSA-N 1 2 264.329 0.637 50 0 CCAALO CO[C@H]1C[C@@H](N(C)c2cc(NC[C@H](C)O)[nH+]cn2)C1 ZINC000298863430 533293140 /nfs/dbraw/zinc/29/31/40/533293140.db2.gz JRVIHVFCWOWVJT-GARJFASQSA-N 1 2 266.345 0.883 50 0 CCAALO CO[C@H]1C[C@@H](N(C)c2cc(NC[C@H](C)O)nc[nH+]2)C1 ZINC000298863430 533293147 /nfs/dbraw/zinc/29/31/47/533293147.db2.gz JRVIHVFCWOWVJT-GARJFASQSA-N 1 2 266.345 0.883 50 0 CCAALO CCCNC(=O)C[N@H+](C)CC(=O)NCc1ccc(F)cc1 ZINC000006508826 397371916 /nfs/dbraw/zinc/37/19/16/397371916.db2.gz IJFMOKGDSPVZLT-UHFFFAOYSA-N 1 2 295.358 0.900 50 0 CCAALO CCCNC(=O)C[N@@H+](C)CC(=O)NCc1ccc(F)cc1 ZINC000006508826 397371920 /nfs/dbraw/zinc/37/19/20/397371920.db2.gz IJFMOKGDSPVZLT-UHFFFAOYSA-N 1 2 295.358 0.900 50 0 CCAALO CC[C@@H](Cn1cc[nH+]c1)NC(=O)c1cnc(NC)nc1 ZINC000584888875 411834064 /nfs/dbraw/zinc/83/40/64/411834064.db2.gz VSFIQKGAHCMTKZ-NSHDSACASA-N 1 2 274.328 0.923 50 0 CCAALO CCOC(=O)N1CC[NH+](C[C@@H](O)COC(C)(C)C)CC1 ZINC000020707188 171269880 /nfs/dbraw/zinc/26/98/80/171269880.db2.gz YVFDPUYRWQOXNZ-GFCCVEGCSA-N 1 2 288.388 0.937 50 0 CCAALO Cc1nnc(NC(=O)NC[C@@H](C)[NH+]2CCOCC2)s1 ZINC000040526510 174314197 /nfs/dbraw/zinc/31/41/97/174314197.db2.gz PQODYVJAHZGJKE-MRVPVSSYSA-N 1 2 285.373 0.689 50 0 CCAALO CS(=O)(=O)N1CC[NH+](C[C@@H]2CCCCO2)CC1 ZINC000044874810 175269241 /nfs/dbraw/zinc/26/92/41/175269241.db2.gz WMQVYWYWWDZHOO-NSHDSACASA-N 1 2 262.375 0.133 50 0 CCAALO CC(C)N(C)S(=O)(=O)NCc1ccc[nH+]c1N(C)C ZINC000044937540 175281878 /nfs/dbraw/zinc/28/18/78/175281878.db2.gz HKEQTPYFQNEFFG-UHFFFAOYSA-N 1 2 286.401 0.822 50 0 CCAALO C[C@H](C[NH+]1CCOCC1)NC(=O)CCn1cccn1 ZINC000044940531 175282215 /nfs/dbraw/zinc/28/22/15/175282215.db2.gz SOXRRCXZDVZFHB-GFCCVEGCSA-N 1 2 266.345 0.110 50 0 CCAALO Cc1cc(NC(=O)C[NH+]2CCC(CO)CC2)n(C)n1 ZINC000046091471 175393150 /nfs/dbraw/zinc/39/31/50/175393150.db2.gz FAFNFJLFDHMITG-UHFFFAOYSA-N 1 2 266.345 0.371 50 0 CCAALO C[C@H](C(N)=O)[NH+]1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000071924266 176301745 /nfs/dbraw/zinc/30/17/45/176301745.db2.gz GCFZYTRPGGVUET-SNVBAGLBSA-N 1 2 288.351 0.840 50 0 CCAALO Cc1cc(C(=O)N[C@H]2CCc3[nH+]c(C)cn3C2)[nH]n1 ZINC000072279180 176357885 /nfs/dbraw/zinc/35/78/85/176357885.db2.gz RAIBKZVZCCCEGH-JTQLQIEISA-N 1 2 259.313 0.968 50 0 CCAALO Nc1cc(C(=O)N2CCC[C@H](c3[nH]cc[nH+]3)C2)[nH]n1 ZINC000077340648 177254909 /nfs/dbraw/zinc/25/49/09/177254909.db2.gz PNCOKVGLQRVPEH-QMMMGPOBSA-N 1 2 260.301 0.735 50 0 CCAALO CC1=C(C(N)=O)[C@@H](c2cccc(O)c2)N2NC=NC2=[NH+]1 ZINC000000071435 281658306 /nfs/dbraw/zinc/65/83/06/281658306.db2.gz YKPQRZKUBZREQH-LLVKDONJSA-N 1 2 271.280 0.411 50 0 CCAALO Cc1cc(C(=O)N[C@@H](C)C[NH+]2CCOCC2)c(O)cn1 ZINC000534644876 328330611 /nfs/dbraw/zinc/33/06/11/328330611.db2.gz RRRXPZXLANNETR-NSHDSACASA-N 1 2 279.340 0.546 50 0 CCAALO Cn1cccc1CCC(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000534673917 328349003 /nfs/dbraw/zinc/34/90/03/328349003.db2.gz WPHYYCKIRSQFNH-CYBMUJFWSA-N 1 2 265.357 0.405 50 0 CCAALO Cn1cccc1CCC(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000534673917 328349005 /nfs/dbraw/zinc/34/90/05/328349005.db2.gz WPHYYCKIRSQFNH-CYBMUJFWSA-N 1 2 265.357 0.405 50 0 CCAALO C[C@H](C(=O)NC1(C(N)=O)CCCC1)n1cc[nH+]c1 ZINC000426541738 330511635 /nfs/dbraw/zinc/51/16/35/330511635.db2.gz XANXYTZBARILHY-SECBINFHSA-N 1 2 250.302 0.358 50 0 CCAALO C[N@@H+]1CCO[C@@H](CNC(=O)c2cccc3c2OCCO3)C1 ZINC000194600927 336031015 /nfs/dbraw/zinc/03/10/15/336031015.db2.gz NXJSFIOXBRFTJQ-NSHDSACASA-N 1 2 292.335 0.518 50 0 CCAALO C[N@H+]1CCO[C@@H](CNC(=O)c2cccc3c2OCCO3)C1 ZINC000194600927 336031017 /nfs/dbraw/zinc/03/10/17/336031017.db2.gz NXJSFIOXBRFTJQ-NSHDSACASA-N 1 2 292.335 0.518 50 0 CCAALO COCC[NH+](CCOC)CC(=O)Nc1cc(C)on1 ZINC000026227955 518059474 /nfs/dbraw/zinc/05/94/74/518059474.db2.gz WBHZRPQLSCQCNV-UHFFFAOYSA-N 1 2 271.317 0.516 50 0 CCAALO C[C@H](Cn1cccn1)C(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000827628034 821686130 /nfs/dbraw/zinc/68/61/30/821686130.db2.gz LCZUKOJBOYHWGN-CYBMUJFWSA-N 1 2 294.399 0.746 50 0 CCAALO Cc1cc(C(N)=O)c(NCC2(CO)CCOCC2)[nH+]c1C ZINC000828692355 821809185 /nfs/dbraw/zinc/80/91/85/821809185.db2.gz UQQAJXQSEHYQNQ-UHFFFAOYSA-N 1 2 293.367 0.998 50 0 CCAALO COC(=O)c1ccc(OC[C@H](O)C[NH+]2CC(C)(O)C2)cc1 ZINC000585138131 839619558 /nfs/dbraw/zinc/61/95/58/839619558.db2.gz QEVSAMFSMDFHAZ-GFCCVEGCSA-N 1 2 295.335 0.280 50 0 CCAALO C[NH+](C)CCNS(=O)(=O)CC(=O)c1ccccc1 ZINC000725375712 850232746 /nfs/dbraw/zinc/23/27/46/850232746.db2.gz MWBZZDNAQUBKGA-UHFFFAOYSA-N 1 2 270.354 0.350 50 0 CCAALO OC[C@H]1CCCN(c2cc(N3CCC[C@H](O)C3)nc[nH+]2)C1 ZINC000095351513 349601880 /nfs/dbraw/zinc/60/18/80/349601880.db2.gz AIHCIJFXGPRHAW-STQMWFEESA-N 1 2 292.383 0.646 50 0 CCAALO OC[C@H]1CCCN(c2cc(N3CCC[C@H](O)C3)[nH+]cn2)C1 ZINC000095351513 349601882 /nfs/dbraw/zinc/60/18/82/349601882.db2.gz AIHCIJFXGPRHAW-STQMWFEESA-N 1 2 292.383 0.646 50 0 CCAALO O=C(NCc1nn[nH]n1)[C@@H](c1cccnc1)[NH+]1CCCC1 ZINC000095356586 349602231 /nfs/dbraw/zinc/60/22/31/349602231.db2.gz KHFCDVLXSDAXIA-GFCCVEGCSA-N 1 2 287.327 0.048 50 0 CCAALO Cc1nc(C[NH+]2CCC3(CC2)OCCC[C@H]3O)n(C)n1 ZINC000095361716 349602832 /nfs/dbraw/zinc/60/28/32/349602832.db2.gz QCBFMWNGWUVZAQ-GFCCVEGCSA-N 1 2 280.372 0.629 50 0 CCAALO Cc1nc(CN(C)[C@H]2CC[N@@H+]([C@@H]3CCOC3=O)C2)no1 ZINC000095402257 349607994 /nfs/dbraw/zinc/60/79/94/349607994.db2.gz RHYAIMOYUQYIFK-WDEREUQCSA-N 1 2 280.328 0.200 50 0 CCAALO Cc1nc(CN(C)[C@H]2CC[N@H+]([C@@H]3CCOC3=O)C2)no1 ZINC000095402257 349607998 /nfs/dbraw/zinc/60/79/98/349607998.db2.gz RHYAIMOYUQYIFK-WDEREUQCSA-N 1 2 280.328 0.200 50 0 CCAALO CC[C@H](C(=O)NCCc1[nH+]ccn1C)N1CCCC1=O ZINC000095404155 349608386 /nfs/dbraw/zinc/60/83/86/349608386.db2.gz LIUGPTGJMSGAGH-LLVKDONJSA-N 1 2 278.356 0.480 50 0 CCAALO COCCc1noc(CN(C)c2cc(C)[nH+]cn2)n1 ZINC000095412287 349608787 /nfs/dbraw/zinc/60/87/87/349608787.db2.gz ORWAJHLSLCWWIJ-UHFFFAOYSA-N 1 2 263.301 0.993 50 0 CCAALO O=C(CN1CCn2cc[nH+]c2C1)NCC(F)(F)F ZINC000097201050 349634083 /nfs/dbraw/zinc/63/40/83/349634083.db2.gz SVZSVLASUBYZAO-UHFFFAOYSA-N 1 2 262.235 0.377 50 0 CCAALO COC(=O)C[C@@H]1C[N@H+](CCc2ccccn2)CCO1 ZINC000083884687 178759001 /nfs/dbraw/zinc/75/90/01/178759001.db2.gz ORYNGXDAYKTHDF-CYBMUJFWSA-N 1 2 264.325 0.888 50 0 CCAALO COC(=O)C[C@@H]1C[N@@H+](CCc2ccccn2)CCO1 ZINC000083884687 178759002 /nfs/dbraw/zinc/75/90/02/178759002.db2.gz ORYNGXDAYKTHDF-CYBMUJFWSA-N 1 2 264.325 0.888 50 0 CCAALO CNC(=O)[C@@H]1C[N@H+](Cc2sc(N(C)C)nc2C)CCO1 ZINC000097081638 185524353 /nfs/dbraw/zinc/52/43/53/185524353.db2.gz GNXOHCGIODGMAM-JTQLQIEISA-N 1 2 298.412 0.464 50 0 CCAALO CNC(=O)[C@@H]1C[N@@H+](Cc2sc(N(C)C)nc2C)CCO1 ZINC000097081638 185524354 /nfs/dbraw/zinc/52/43/54/185524354.db2.gz GNXOHCGIODGMAM-JTQLQIEISA-N 1 2 298.412 0.464 50 0 CCAALO Cc1noc(C[N@@H+]2CC[C@@H]3OCc4cnnn4[C@H]3C2)n1 ZINC000299782963 282398587 /nfs/dbraw/zinc/39/85/87/282398587.db2.gz GUVRYCLWIXQKBJ-QWRGUYRKSA-N 1 2 276.300 0.315 50 0 CCAALO Cc1noc(C[N@H+]2CC[C@@H]3OCc4cnnn4[C@H]3C2)n1 ZINC000299782963 282398591 /nfs/dbraw/zinc/39/85/91/282398591.db2.gz GUVRYCLWIXQKBJ-QWRGUYRKSA-N 1 2 276.300 0.315 50 0 CCAALO CC(C)S(=O)(=O)N1CC[NH+](C[C@@H](O)C2CC2)CC1 ZINC000085467091 179072591 /nfs/dbraw/zinc/07/25/91/179072591.db2.gz ULNUBYJLHRVBIC-GFCCVEGCSA-N 1 2 276.402 0.113 50 0 CCAALO COc1cccc(C(=O)NCC[NH+]2CCOCC2)c1 ZINC000019831406 348070863 /nfs/dbraw/zinc/07/08/63/348070863.db2.gz GDTDCOKFSIHHNT-UHFFFAOYSA-N 1 2 264.325 0.757 50 0 biogenic CCAALO O=C(COc1ccccc1)OCC[NH+]1CCOCC1 ZINC000019883486 348073203 /nfs/dbraw/zinc/07/32/03/348073203.db2.gz PJKPGKKTDVINIP-UHFFFAOYSA-N 1 2 265.309 0.941 50 0 CCAALO COc1ccc(C(=O)OCC[NH+]2CCOCC2)c(O)c1 ZINC000020075661 348076705 /nfs/dbraw/zinc/07/67/05/348076705.db2.gz GRSSDEQFZADDOP-UHFFFAOYSA-N 1 2 281.308 0.890 50 0 biogenic CCAALO O=C(C[NH+]1CCN(C(=S)NC2CC2)CC1)N1CCCC1 ZINC000013723860 348030643 /nfs/dbraw/zinc/03/06/43/348030643.db2.gz FRVYDBVSLZCHKZ-UHFFFAOYSA-N 1 2 296.440 0.263 50 0 CCAALO CN1N=C(C(=O)NCc2cn3ccccc3[nH+]2)CCC1=O ZINC000028834500 348108610 /nfs/dbraw/zinc/10/86/10/348108610.db2.gz ALQFLGVYOHBGMY-UHFFFAOYSA-N 1 2 285.307 0.559 50 0 CCAALO COC(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1ccccc1C ZINC000029598013 348113738 /nfs/dbraw/zinc/11/37/38/348113738.db2.gz UBWHOXPCBXLMPA-ZDUSSCGKSA-N 1 2 276.336 0.859 50 0 CCAALO COC(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1ccccc1C ZINC000029598013 348113739 /nfs/dbraw/zinc/11/37/39/348113739.db2.gz UBWHOXPCBXLMPA-ZDUSSCGKSA-N 1 2 276.336 0.859 50 0 CCAALO CC(C)[C@@H](CNC(=O)c1csnn1)[NH+]1CCOCC1 ZINC000041688691 348258534 /nfs/dbraw/zinc/25/85/34/348258534.db2.gz IBPDEYDOHZHEMH-LLVKDONJSA-N 1 2 284.385 0.625 50 0 CCAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)CN1CCCC1=O ZINC000042512731 348282918 /nfs/dbraw/zinc/28/29/18/348282918.db2.gz CZJFKAUTGIPCKE-JTQLQIEISA-N 1 2 250.302 0.010 50 0 CCAALO Cc1nc2ccccc2nc1N1CC[NH+](CC(N)=O)CC1 ZINC000044782177 348326403 /nfs/dbraw/zinc/32/64/03/348326403.db2.gz PLPRMZRNWJKLON-UHFFFAOYSA-N 1 2 285.351 0.546 50 0 CCAALO C[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)[N@H+](C)CC(N)=O ZINC000047629010 348382974 /nfs/dbraw/zinc/38/29/74/348382974.db2.gz MURCFGHORNTULM-HXTFMFRQSA-N 1 2 293.411 0.877 50 0 CCAALO C[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)[N@@H+](C)CC(N)=O ZINC000047629010 348382977 /nfs/dbraw/zinc/38/29/77/348382977.db2.gz MURCFGHORNTULM-HXTFMFRQSA-N 1 2 293.411 0.877 50 0 CCAALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)c1ccn[nH]1 ZINC000047991231 348394625 /nfs/dbraw/zinc/39/46/25/348394625.db2.gz PLJOTDGQCQNERV-UHFFFAOYSA-N 1 2 287.323 0.571 50 0 CCAALO O=c1[nH]c(C[N@H+]2CCC[C@H]2CO)nc2ccccc21 ZINC000050114237 348467119 /nfs/dbraw/zinc/46/71/19/348467119.db2.gz HMLGMJKZCIBWOD-JTQLQIEISA-N 1 2 259.309 0.880 50 0 CCAALO O=c1[nH]c(C[N@@H+]2CCC[C@H]2CO)nc2ccccc21 ZINC000050114237 348467120 /nfs/dbraw/zinc/46/71/20/348467120.db2.gz HMLGMJKZCIBWOD-JTQLQIEISA-N 1 2 259.309 0.880 50 0 CCAALO CNC(=O)[C@H](C)[NH+]1CCN(c2cccc(OC)c2)CC1 ZINC000057323238 348607009 /nfs/dbraw/zinc/60/70/09/348607009.db2.gz LWRMMVHZLJGULW-LBPRGKRZSA-N 1 2 277.368 0.952 50 0 CCAALO CNC(=O)NC(=O)C[N@@H+]1CCc2sccc2C1 ZINC000057399368 348608907 /nfs/dbraw/zinc/60/89/07/348608907.db2.gz PJVCDGHKVMLFSC-UHFFFAOYSA-N 1 2 253.327 0.562 50 0 CCAALO CNC(=O)NC(=O)C[N@H+]1CCc2sccc2C1 ZINC000057399368 348608911 /nfs/dbraw/zinc/60/89/11/348608911.db2.gz PJVCDGHKVMLFSC-UHFFFAOYSA-N 1 2 253.327 0.562 50 0 CCAALO O=C(CCC(=O)NC1CCCC1)NCC[NH+]1CCOCC1 ZINC000055071728 348569423 /nfs/dbraw/zinc/56/94/23/348569423.db2.gz IMKHLOVOBLITOQ-UHFFFAOYSA-N 1 2 297.399 0.274 50 0 CCAALO CS(=O)(=O)CC[NH+]1CCC(c2cc[nH]n2)CC1 ZINC000058224757 348623104 /nfs/dbraw/zinc/62/31/04/348623104.db2.gz PCLVREUQBBCCCU-UHFFFAOYSA-N 1 2 257.359 0.634 50 0 CCAALO CCN1C[C@H](C(=O)N[C@H](C)Cn2cc[nH+]c2)CC1=O ZINC000065390740 348712995 /nfs/dbraw/zinc/71/29/95/348712995.db2.gz QKBZOEVLHKKABX-GHMZBOCLSA-N 1 2 264.329 0.256 50 0 CCAALO C[C@@H]1C[NH+](CCNC(=O)Cn2cccn2)C[C@@H](C)O1 ZINC000065417550 348715177 /nfs/dbraw/zinc/71/51/77/348715177.db2.gz ACOCRISSZBOVEJ-VXGBXAGGSA-N 1 2 266.345 0.109 50 0 CCAALO C[C@@H](NC(=O)C[N@@H+]1CCc2sccc2C1)C(N)=O ZINC000065612183 348724140 /nfs/dbraw/zinc/72/41/40/348724140.db2.gz NDVBPCCUVSPDDK-MRVPVSSYSA-N 1 2 267.354 0.096 50 0 CCAALO C[C@@H](NC(=O)C[N@H+]1CCc2sccc2C1)C(N)=O ZINC000065612183 348724142 /nfs/dbraw/zinc/72/41/42/348724142.db2.gz NDVBPCCUVSPDDK-MRVPVSSYSA-N 1 2 267.354 0.096 50 0 CCAALO Cc1ccoc1C(=O)N1CC[NH+](CCn2cncn2)CC1 ZINC000067673397 348781634 /nfs/dbraw/zinc/78/16/34/348781634.db2.gz BIYZNFZUVQBLQT-UHFFFAOYSA-N 1 2 289.339 0.638 50 0 CCAALO CN(Cc1[nH]cc[nH+]1)C(=O)Cn1nnc(-c2ccccc2)n1 ZINC000067713998 348782655 /nfs/dbraw/zinc/78/26/55/348782655.db2.gz VUPNOPPHZUHTIT-UHFFFAOYSA-N 1 2 297.322 0.722 50 0 CCAALO CCCc1cc(N2CC[N@H+](C)[C@H](C(=O)[O-])C2)nc(C)[nH+]1 ZINC000067880459 348789220 /nfs/dbraw/zinc/78/92/20/348789220.db2.gz XIXMWRJCTMOMHG-LBPRGKRZSA-N 1 2 278.356 0.943 50 0 CCAALO CCCc1cc(N2CC[N@@H+](C)[C@H](C(=O)[O-])C2)nc(C)[nH+]1 ZINC000067880459 348789225 /nfs/dbraw/zinc/78/92/25/348789225.db2.gz XIXMWRJCTMOMHG-LBPRGKRZSA-N 1 2 278.356 0.943 50 0 CCAALO COCCCNC(=O)C[N@@H+]1CCC[C@H]1[C@H](O)C(F)(F)F ZINC000069592910 348854136 /nfs/dbraw/zinc/85/41/36/348854136.db2.gz QWSYGSRHQHSUCU-ONGXEEELSA-N 1 2 298.305 0.527 50 0 CCAALO COCCCNC(=O)C[N@H+]1CCC[C@H]1[C@H](O)C(F)(F)F ZINC000069592910 348854139 /nfs/dbraw/zinc/85/41/39/348854139.db2.gz QWSYGSRHQHSUCU-ONGXEEELSA-N 1 2 298.305 0.527 50 0 CCAALO CCOC[C@H](O)C[NH+]1CCN(C(=O)c2ccoc2C)CC1 ZINC000069739784 348859756 /nfs/dbraw/zinc/85/97/56/348859756.db2.gz XMMVQSYJJQOYGV-CYBMUJFWSA-N 1 2 296.367 0.743 50 0 CCAALO COC(=O)C[N@H+](Cc1ccno1)C1CCOCC1 ZINC000072876174 348936601 /nfs/dbraw/zinc/93/66/01/348936601.db2.gz MGBKTZZCFWZGHV-UHFFFAOYSA-N 1 2 254.286 0.829 50 0 CCAALO COC(=O)C[N@@H+](Cc1ccno1)C1CCOCC1 ZINC000072876174 348936602 /nfs/dbraw/zinc/93/66/02/348936602.db2.gz MGBKTZZCFWZGHV-UHFFFAOYSA-N 1 2 254.286 0.829 50 0 CCAALO COC[C@]1(C)NC(=O)N(Cc2cn3ccccc3[nH+]2)C1=O ZINC000075582627 349038625 /nfs/dbraw/zinc/03/86/25/349038625.db2.gz DAOBICSREGUUNV-AWEZNQCLSA-N 1 2 288.307 0.791 50 0 CCAALO CN(C)C(=O)C[N@@H+]1CCCN(C(=O)C2CC=CC2)CC1 ZINC000076957985 349095504 /nfs/dbraw/zinc/09/55/04/349095504.db2.gz DSHMYSVGFPULNS-UHFFFAOYSA-N 1 2 279.384 0.575 50 0 CCAALO CN(C)C(=O)C[N@H+]1CCCN(C(=O)C2CC=CC2)CC1 ZINC000076957985 349095509 /nfs/dbraw/zinc/09/55/09/349095509.db2.gz DSHMYSVGFPULNS-UHFFFAOYSA-N 1 2 279.384 0.575 50 0 CCAALO Cn1ncc2c1nc[nH+]c2NCCCc1nnc[nH]1 ZINC000080588562 349221197 /nfs/dbraw/zinc/22/11/97/349221197.db2.gz GVELZXWSIUATDN-UHFFFAOYSA-N 1 2 258.289 0.526 50 0 CCAALO Cn1ncc2c1nc[nH+]c2NCCCc1nc[nH]n1 ZINC000080588562 349221203 /nfs/dbraw/zinc/22/12/03/349221203.db2.gz GVELZXWSIUATDN-UHFFFAOYSA-N 1 2 258.289 0.526 50 0 CCAALO CNS(=O)(=O)CCC[N@@H+]1CCC[C@@H]1c1noc(C)n1 ZINC000084280949 349319093 /nfs/dbraw/zinc/31/90/93/349319093.db2.gz UPISCMUUWBQQRC-SNVBAGLBSA-N 1 2 288.373 0.454 50 0 CCAALO CNS(=O)(=O)CCC[N@H+]1CCC[C@@H]1c1noc(C)n1 ZINC000084280949 349319098 /nfs/dbraw/zinc/31/90/98/349319098.db2.gz UPISCMUUWBQQRC-SNVBAGLBSA-N 1 2 288.373 0.454 50 0 CCAALO CNS(=O)(=O)CCC[N@@H+]1CCC[C@H]1c1noc(C)n1 ZINC000084280946 349319198 /nfs/dbraw/zinc/31/91/98/349319198.db2.gz UPISCMUUWBQQRC-JTQLQIEISA-N 1 2 288.373 0.454 50 0 CCAALO CNS(=O)(=O)CCC[N@H+]1CCC[C@H]1c1noc(C)n1 ZINC000084280946 349319200 /nfs/dbraw/zinc/31/92/00/349319200.db2.gz UPISCMUUWBQQRC-JTQLQIEISA-N 1 2 288.373 0.454 50 0 CCAALO CC(C)Cn1cc[nH+]c1CNC(=O)[C@H]1CCC(=O)N1 ZINC000131093772 350261691 /nfs/dbraw/zinc/26/16/91/350261691.db2.gz MCEFONWBUCDIPX-SNVBAGLBSA-N 1 2 264.329 0.434 50 0 CCAALO COCc1noc(C[NH+]2CCC3(CC2)[C@H](O)C[C@@H]3OC)n1 ZINC000091859668 180275807 /nfs/dbraw/zinc/27/58/07/180275807.db2.gz SCNNXLBZWOEVPJ-MNOVXSKESA-N 1 2 297.355 0.578 50 0 CCAALO COC(=O)[C@H]1C[C@@H](O)C[N@@H+]1CCc1ccc2c(c1)CCO2 ZINC000169034053 350835336 /nfs/dbraw/zinc/83/53/36/350835336.db2.gz XWYBBXPGZSDFRJ-ZIAGYGMSSA-N 1 2 291.347 0.772 50 0 CCAALO COC(=O)[C@H]1C[C@@H](O)C[N@H+]1CCc1ccc2c(c1)CCO2 ZINC000169034053 350835338 /nfs/dbraw/zinc/83/53/38/350835338.db2.gz XWYBBXPGZSDFRJ-ZIAGYGMSSA-N 1 2 291.347 0.772 50 0 CCAALO Cn1cc([C@@H]2CSCC[N@@H+]2CC(=O)NC2CC2)cn1 ZINC000170612052 350848479 /nfs/dbraw/zinc/84/84/79/350848479.db2.gz JBMOHQFEAKMUJG-LBPRGKRZSA-N 1 2 280.397 0.789 50 0 CCAALO Cn1cc([C@@H]2CSCC[N@H+]2CC(=O)NC2CC2)cn1 ZINC000170612052 350848481 /nfs/dbraw/zinc/84/84/81/350848481.db2.gz JBMOHQFEAKMUJG-LBPRGKRZSA-N 1 2 280.397 0.789 50 0 CCAALO CN1CC[C@@H](NC(=O)c2ccc(-n3cc[nH+]c3)cc2)C1=O ZINC000172543738 350991838 /nfs/dbraw/zinc/99/18/38/350991838.db2.gz RBLVQGKUPLAQDO-CYBMUJFWSA-N 1 2 284.319 0.833 50 0 CCAALO Cc1nnsc1C[N@H+](C)CCn1cc[nH]c1=O ZINC000244595103 352309769 /nfs/dbraw/zinc/30/97/69/352309769.db2.gz DOSHDLFIZBXQPN-UHFFFAOYSA-N 1 2 253.331 0.468 50 0 CCAALO Cc1nnsc1C[N@@H+](C)CCn1cc[nH]c1=O ZINC000244595103 352309773 /nfs/dbraw/zinc/30/97/73/352309773.db2.gz DOSHDLFIZBXQPN-UHFFFAOYSA-N 1 2 253.331 0.468 50 0 CCAALO C[N@@H+]1CCO[C@H](C(=O)N[C@](C)(CO)C2CCCCC2)C1 ZINC000157823194 188341613 /nfs/dbraw/zinc/34/16/13/188341613.db2.gz ZZVHKXFGRYGACF-DZGCQCFKSA-N 1 2 284.400 0.765 50 0 CCAALO C[N@H+]1CCO[C@H](C(=O)N[C@](C)(CO)C2CCCCC2)C1 ZINC000157823194 188341614 /nfs/dbraw/zinc/34/16/14/188341614.db2.gz ZZVHKXFGRYGACF-DZGCQCFKSA-N 1 2 284.400 0.765 50 0 CCAALO O=c1c2ccncc2ncn1CCC[NH+]1CCOCC1 ZINC000584884157 359222730 /nfs/dbraw/zinc/22/27/30/359222730.db2.gz AVYQKUUKUXILCF-UHFFFAOYSA-N 1 2 274.324 0.514 50 0 CCAALO CC[N@H+](CC(=O)NC)Cc1cccc2c1OCO2 ZINC000069459307 284396989 /nfs/dbraw/zinc/39/69/89/284396989.db2.gz XUAVMOYZSDSCGY-UHFFFAOYSA-N 1 2 250.298 0.983 50 0 CCAALO CC[N@@H+](CC(=O)NC)Cc1cccc2c1OCO2 ZINC000069459307 284396990 /nfs/dbraw/zinc/39/69/90/284396990.db2.gz XUAVMOYZSDSCGY-UHFFFAOYSA-N 1 2 250.298 0.983 50 0 CCAALO C[C@H](C(=O)NC(N)=O)[N@H+](C)Cc1ccc(F)cc1F ZINC000024951881 388811544 /nfs/dbraw/zinc/81/15/44/388811544.db2.gz CIVBUEWEUMGLDP-SSDOTTSWSA-N 1 2 271.267 0.980 50 0 CCAALO C[C@H](C(=O)NC(N)=O)[N@@H+](C)Cc1ccc(F)cc1F ZINC000024951881 388811548 /nfs/dbraw/zinc/81/15/48/388811548.db2.gz CIVBUEWEUMGLDP-SSDOTTSWSA-N 1 2 271.267 0.980 50 0 CCAALO Cc1cc(NC[C@@H](C)[NH+]2CCOCC2)n2ncnc2n1 ZINC000025567874 388815210 /nfs/dbraw/zinc/81/52/10/388815210.db2.gz CJEFFHLTANXBSH-LLVKDONJSA-N 1 2 276.344 0.565 50 0 CCAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)c(C)c1 ZINC000035993540 388837170 /nfs/dbraw/zinc/83/71/70/388837170.db2.gz RSMMZHGBIKDSEM-UHFFFAOYSA-N 1 2 284.381 0.940 50 0 CCAALO CC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000035982061 388837729 /nfs/dbraw/zinc/83/77/29/388837729.db2.gz FIFVSQIZNIIPJZ-UHFFFAOYSA-N 1 2 297.380 0.581 50 0 CCAALO C[C@H](NC(=O)[C@H](C)[N@H+](C)CC(N)=O)c1ccccc1 ZINC000047629079 388881556 /nfs/dbraw/zinc/88/15/56/388881556.db2.gz YLPUYWGXKFRJAB-QWRGUYRKSA-N 1 2 263.341 0.669 50 0 CCAALO C[C@H](NC(=O)[C@H](C)[N@@H+](C)CC(N)=O)c1ccccc1 ZINC000047629079 388881557 /nfs/dbraw/zinc/88/15/57/388881557.db2.gz YLPUYWGXKFRJAB-QWRGUYRKSA-N 1 2 263.341 0.669 50 0 CCAALO COC(=O)c1n[nH]cc1C[N@@H+]1CC[C@]2(CN(C)C(=O)O2)C1 ZINC000072480083 388965929 /nfs/dbraw/zinc/96/59/29/388965929.db2.gz JKQODDMDNDQSME-ZDUSSCGKSA-N 1 2 294.311 0.223 50 0 CCAALO COC(=O)c1n[nH]cc1C[N@H+]1CC[C@]2(CN(C)C(=O)O2)C1 ZINC000072480083 388965930 /nfs/dbraw/zinc/96/59/30/388965930.db2.gz JKQODDMDNDQSME-ZDUSSCGKSA-N 1 2 294.311 0.223 50 0 CCAALO c1cnn(CC[N@@H+]2CCO[C@H](CNc3cccnn3)C2)c1 ZINC000078893803 388991031 /nfs/dbraw/zinc/99/10/31/388991031.db2.gz BJBVYDYPNOUYOY-CYBMUJFWSA-N 1 2 288.355 0.486 50 0 CCAALO c1cnn(CC[N@H+]2CCO[C@H](CNc3cccnn3)C2)c1 ZINC000078893803 388991032 /nfs/dbraw/zinc/99/10/32/388991032.db2.gz BJBVYDYPNOUYOY-CYBMUJFWSA-N 1 2 288.355 0.486 50 0 CCAALO COC(=O)N1CCCC[C@H]1C(=O)N1CCc2[nH]c[nH+]c2C1 ZINC000096166616 389047043 /nfs/dbraw/zinc/04/70/43/389047043.db2.gz HSDSLTIQFBTMCX-LBPRGKRZSA-N 1 2 292.339 0.915 50 0 CCAALO COC(=O)N1CCCC[C@H]1C(=O)N1CCc2[nH+]c[nH]c2C1 ZINC000096166616 389047046 /nfs/dbraw/zinc/04/70/46/389047046.db2.gz HSDSLTIQFBTMCX-LBPRGKRZSA-N 1 2 292.339 0.915 50 0 CCAALO Cn1c2ccccc2nc1C[N@@H+]1CC[C@](C)(O)[C@@H](O)C1 ZINC000096179781 389047092 /nfs/dbraw/zinc/04/70/92/389047092.db2.gz SNWNXBXAMCWIQP-ZFWWWQNUSA-N 1 2 275.352 0.891 50 0 CCAALO Cn1c2ccccc2nc1C[N@H+]1CC[C@](C)(O)[C@@H](O)C1 ZINC000096179781 389047095 /nfs/dbraw/zinc/04/70/95/389047095.db2.gz SNWNXBXAMCWIQP-ZFWWWQNUSA-N 1 2 275.352 0.891 50 0 CCAALO c1ccc(C[NH+]2CCN(Cc3nnnn3C3CC3)CC2)nc1 ZINC000096305411 389059056 /nfs/dbraw/zinc/05/90/56/389059056.db2.gz ADFDYTCKDIYDTG-UHFFFAOYSA-N 1 2 299.382 0.721 50 0 CCAALO COC(=O)[C@@H](c1ccc(F)cc1)[N@@H+]1CC[C@@H](C(N)=O)C1 ZINC000229366028 389155591 /nfs/dbraw/zinc/15/55/91/389155591.db2.gz JHUHJKCRZOJENP-ZYHUDNBSSA-N 1 2 280.299 0.847 50 0 CCAALO COC(=O)[C@@H](c1ccc(F)cc1)[N@H+]1CC[C@@H](C(N)=O)C1 ZINC000229366028 389155595 /nfs/dbraw/zinc/15/55/95/389155595.db2.gz JHUHJKCRZOJENP-ZYHUDNBSSA-N 1 2 280.299 0.847 50 0 CCAALO C[C@]1(O)CCN(C(=O)[C@H]2COCC[N@@H+]2C2CCCC2)C1 ZINC000329531461 389169036 /nfs/dbraw/zinc/16/90/36/389169036.db2.gz JJKFOEBNPFFFCY-HIFRSBDPSA-N 1 2 282.384 0.613 50 0 CCAALO C[C@]1(O)CCN(C(=O)[C@H]2COCC[N@H+]2C2CCCC2)C1 ZINC000329531461 389169038 /nfs/dbraw/zinc/16/90/38/389169038.db2.gz JJKFOEBNPFFFCY-HIFRSBDPSA-N 1 2 282.384 0.613 50 0 CCAALO Cc1nsc(NCC2CC[NH+](CC(=O)N(C)C)CC2)n1 ZINC000408518733 389373106 /nfs/dbraw/zinc/37/31/06/389373106.db2.gz XETUGHLSIXHMFU-UHFFFAOYSA-N 1 2 297.428 0.481 50 0 CCAALO Cc1[nH]c(C(=O)NCCCn2ccccc2=O)c[nH+]1 ZINC000426593686 389673228 /nfs/dbraw/zinc/67/32/28/389673228.db2.gz KHMSZOMGBGYSCP-UHFFFAOYSA-N 1 2 260.297 0.700 50 0 CCAALO Cc1cc(C(=O)NCCOCCn2cc[nH+]c2)no1 ZINC000575620419 390844314 /nfs/dbraw/zinc/84/43/14/390844314.db2.gz SLDQCFFUEQXKEK-UHFFFAOYSA-N 1 2 264.285 0.626 50 0 CCAALO Cc1cc(N2CCN([C@@H](C)C(N)=O)CC2)nc(C(C)C)[nH+]1 ZINC000084111517 135031941 /nfs/dbraw/zinc/03/19/41/135031941.db2.gz HITOSMSDNLNAER-LBPRGKRZSA-N 1 2 291.399 0.904 50 0 CCAALO CN1C(=O)C[C@H]([NH+]2CCN(c3ccccc3O)CC2)C1=O ZINC000102573534 397406126 /nfs/dbraw/zinc/40/61/26/397406126.db2.gz FGHLSTRQCVWXSE-LBPRGKRZSA-N 1 2 289.335 0.272 50 0 CCAALO O=C(NCCSc1nc[nH]n1)c1ccc2[nH+]ccn2c1 ZINC000222423412 411738419 /nfs/dbraw/zinc/73/84/19/411738419.db2.gz PXFKUPLENISKTF-UHFFFAOYSA-N 1 2 288.336 0.975 50 0 CCAALO Cc1[nH+]c2ccccn2c1CC(=O)NCCc1nc(N)n[nH]1 ZINC000426399349 411819351 /nfs/dbraw/zinc/81/93/51/411819351.db2.gz DPYYUNWTHYCVRF-UHFFFAOYSA-N 1 2 299.338 0.244 50 0 CCAALO COC(=O)c1ccc(C[NH+]2CCN(CCO)CC2)cc1 ZINC000021985530 171345286 /nfs/dbraw/zinc/34/52/86/171345286.db2.gz IJRVVDLIBWNIQV-UHFFFAOYSA-N 1 2 278.352 0.583 50 0 CCAALO CC(=O)N1CC[NH+]([C@H](C)C(=O)NCc2ccccc2)CC1 ZINC000037185772 173017393 /nfs/dbraw/zinc/01/73/93/173017393.db2.gz WCKZCDXBUMULLU-CYBMUJFWSA-N 1 2 289.379 0.855 50 0 CCAALO O=S1(=O)C[C@H](O)[C@H]([NH2+]Cc2ccccc2F)C1 ZINC000037487546 173230269 /nfs/dbraw/zinc/23/02/69/173230269.db2.gz AYVCWTDSIFDZAY-MNOVXSKESA-N 1 2 259.302 0.073 50 0 CCAALO CC(=O)N[C@H](C(=O)NCC(C)(C)[NH+]1CCOCC1)C(C)C ZINC000040459629 174269630 /nfs/dbraw/zinc/26/96/30/174269630.db2.gz BNOZBZOXKINPFJ-ZDUSSCGKSA-N 1 2 299.415 0.374 50 0 CCAALO O=C(NC[C@H]([C@H]1CCOC1)[NH+]1CCOCC1)c1ccoc1 ZINC000044911356 175275731 /nfs/dbraw/zinc/27/57/31/175275731.db2.gz REKIFYFXEVMITM-GXTWGEPZSA-N 1 2 294.351 0.747 50 0 CCAALO Cc1nc(CN2CCC[N@@H+]([C@@H]3C[C@H](C)OC3=O)CC2)no1 ZINC000071871616 176283603 /nfs/dbraw/zinc/28/36/03/176283603.db2.gz BVBPAVWNFNHVLJ-CMPLNLGQSA-N 1 2 294.355 0.590 50 0 CCAALO Cc1nc(CN2CCC[N@H+]([C@@H]3C[C@H](C)OC3=O)CC2)no1 ZINC000071871616 176283604 /nfs/dbraw/zinc/28/36/04/176283604.db2.gz BVBPAVWNFNHVLJ-CMPLNLGQSA-N 1 2 294.355 0.590 50 0 CCAALO OCC[N@H+](CCN1CCOCC1)Cc1ccncc1Cl ZINC000086168325 544497784 /nfs/dbraw/zinc/49/77/84/544497784.db2.gz CENXBCQBBYVGDU-UHFFFAOYSA-N 1 2 299.802 0.862 50 0 CCAALO OCC[N@@H+](CCN1CCOCC1)Cc1ccncc1Cl ZINC000086168325 544497788 /nfs/dbraw/zinc/49/77/88/544497788.db2.gz CENXBCQBBYVGDU-UHFFFAOYSA-N 1 2 299.802 0.862 50 0 CCAALO OCCN(CC[NH+]1CCOCC1)Cc1ccncc1Cl ZINC000086168325 544497791 /nfs/dbraw/zinc/49/77/91/544497791.db2.gz CENXBCQBBYVGDU-UHFFFAOYSA-N 1 2 299.802 0.862 50 0 CCAALO C[C@@H]1CCc2[nH]nc(C(=O)N3CC[NH+](C)CC3)c2C1 ZINC000085951750 287814311 /nfs/dbraw/zinc/81/43/11/287814311.db2.gz QBXVUNXTZNTXGY-SNVBAGLBSA-N 1 2 262.357 0.922 50 0 CCAALO C[C@@H]1C[NH+](CCN2C(=O)NC(C)(C)C2=O)C[C@@H](C)O1 ZINC000028081126 288168049 /nfs/dbraw/zinc/16/80/49/288168049.db2.gz UROUTOLRSXBOSE-NXEZZACHSA-N 1 2 269.345 0.426 50 0 CCAALO NC(=O)c1nc(C[NH2+]C2CSCCSC2)no1 ZINC000534640914 328335890 /nfs/dbraw/zinc/33/58/90/328335890.db2.gz CCRIOBLFKOCLIC-UHFFFAOYSA-N 1 2 274.371 0.107 50 0 CCAALO O=C(N[C@H]1CCC[N@H+](Cc2cccnc2)C1)c1nnc[nH]1 ZINC000534640902 328335982 /nfs/dbraw/zinc/33/59/82/328335982.db2.gz IICOFQVMGMTBQG-LBPRGKRZSA-N 1 2 286.339 0.594 50 0 CCAALO O=C(N[C@H]1CCC[N@@H+](Cc2cccnc2)C1)c1nnc[nH]1 ZINC000534640902 328335984 /nfs/dbraw/zinc/33/59/84/328335984.db2.gz IICOFQVMGMTBQG-LBPRGKRZSA-N 1 2 286.339 0.594 50 0 CCAALO O=C(N[C@H]1CCC[N@H+](Cc2cccnc2)C1)c1ncn[nH]1 ZINC000534640902 328335986 /nfs/dbraw/zinc/33/59/86/328335986.db2.gz IICOFQVMGMTBQG-LBPRGKRZSA-N 1 2 286.339 0.594 50 0 CCAALO O=C(N[C@H]1CCC[N@@H+](Cc2cccnc2)C1)c1ncn[nH]1 ZINC000534640902 328335987 /nfs/dbraw/zinc/33/59/87/328335987.db2.gz IICOFQVMGMTBQG-LBPRGKRZSA-N 1 2 286.339 0.594 50 0 CCAALO C[C@@H]1C[NH+](CC(=O)NC(=O)NC2CCCC2)C[C@@H](C)O1 ZINC000012601236 326834393 /nfs/dbraw/zinc/83/43/93/326834393.db2.gz MKVPDFWAQJEXFX-GHMZBOCLSA-N 1 2 283.372 0.864 50 0 CCAALO COC(=O)Cn1ncc2c1ncnc2-n1cc[nH+]c1 ZINC000071909810 327106439 /nfs/dbraw/zinc/10/64/39/327106439.db2.gz ZBURUYOWFIKYQY-UHFFFAOYSA-N 1 2 258.241 0.185 50 0 CCAALO O[C@H]1C[N@H+](Cc2ccncc2Cl)C[C@@H]1N1CCOCC1 ZINC000670459282 545236470 /nfs/dbraw/zinc/23/64/70/545236470.db2.gz DBGRDRQVLWJIFP-KBPBESRZSA-N 1 2 297.786 0.612 50 0 CCAALO O[C@H]1C[N@@H+](Cc2ccncc2Cl)C[C@@H]1N1CCOCC1 ZINC000670459282 545236471 /nfs/dbraw/zinc/23/64/71/545236471.db2.gz DBGRDRQVLWJIFP-KBPBESRZSA-N 1 2 297.786 0.612 50 0 CCAALO O[C@H]1CN(Cc2ccncc2Cl)C[C@@H]1[NH+]1CCOCC1 ZINC000670459282 545236472 /nfs/dbraw/zinc/23/64/72/545236472.db2.gz DBGRDRQVLWJIFP-KBPBESRZSA-N 1 2 297.786 0.612 50 0 CCAALO Cc1[nH+]c(CNC(=O)CCN2CCCO2)n(C)c1C ZINC000019535048 651003809 /nfs/dbraw/zinc/00/38/09/651003809.db2.gz JJWZZTFSTMWFHC-UHFFFAOYSA-N 1 2 266.345 0.681 50 0 CCAALO CC[C@H](Cn1cc[nH+]c1)NC(=O)c1cncc(=O)[nH]1 ZINC000426377949 812762827 /nfs/dbraw/zinc/76/28/27/812762827.db2.gz KDZNXZSVQJDNPS-SECBINFHSA-N 1 2 261.285 0.175 50 0 CCAALO Cc1cccc2ncc(C(=O)NCCc3c[nH]c[nH+]3)c(=O)n12 ZINC000097743503 230387301 /nfs/dbraw/zinc/38/73/01/230387301.db2.gz JYLFPSKYHYYYDU-UHFFFAOYSA-N 1 2 297.318 0.699 50 0 CCAALO Cc1c(C(=O)NCC[NH+]2CCOCC2)ccn1C ZINC000194921092 230396200 /nfs/dbraw/zinc/39/62/00/230396200.db2.gz PJBZCQWMGOIRSV-UHFFFAOYSA-N 1 2 251.330 0.396 50 0 CCAALO O=c1n(CCn2cc[nH+]c2)nnn1-c1cccs1 ZINC000095977034 185051997 /nfs/dbraw/zinc/05/19/97/185051997.db2.gz MUBXAFZVJQTTTL-UHFFFAOYSA-N 1 2 262.298 0.387 50 0 CCAALO CCn1ccc(C(=O)N2CCc3[nH]c[nH+]c3C2)cc1=O ZINC000096141806 185106613 /nfs/dbraw/zinc/10/66/13/185106613.db2.gz JTNIYSIDBSTDMW-UHFFFAOYSA-N 1 2 272.308 0.790 50 0 CCAALO CCn1ccc(C(=O)N2CCc3[nH+]c[nH]c3C2)cc1=O ZINC000096141806 185106614 /nfs/dbraw/zinc/10/66/14/185106614.db2.gz JTNIYSIDBSTDMW-UHFFFAOYSA-N 1 2 272.308 0.790 50 0 CCAALO Cc1nc2ncccn2c1C(=O)N1CCc2[nH]c[nH+]c2C1 ZINC000095359419 349602932 /nfs/dbraw/zinc/60/29/32/349602932.db2.gz OFFKDMZPRQPGMH-UHFFFAOYSA-N 1 2 282.307 0.959 50 0 CCAALO Cc1nc2ncccn2c1C(=O)N1CCc2[nH+]c[nH]c2C1 ZINC000095359419 349602936 /nfs/dbraw/zinc/60/29/36/349602936.db2.gz OFFKDMZPRQPGMH-UHFFFAOYSA-N 1 2 282.307 0.959 50 0 CCAALO CCCNC(=O)C[N@H+](C)Cc1ccnc(N(C)C)n1 ZINC000095462494 349613433 /nfs/dbraw/zinc/61/34/33/349613433.db2.gz FPNMCPWQWLRVBB-UHFFFAOYSA-N 1 2 265.361 0.501 50 0 CCAALO CCCNC(=O)C[N@@H+](C)Cc1ccnc(N(C)C)n1 ZINC000095462494 349613435 /nfs/dbraw/zinc/61/34/35/349613435.db2.gz FPNMCPWQWLRVBB-UHFFFAOYSA-N 1 2 265.361 0.501 50 0 CCAALO O=S(=O)(C[C@H]1CCOC1)N1CCC[C@H]1Cn1cc[nH+]c1 ZINC000107057116 349735935 /nfs/dbraw/zinc/73/59/35/349735935.db2.gz IRSMCIFKUXICDF-STQMWFEESA-N 1 2 299.396 0.714 50 0 CCAALO COc1ncccc1C(=O)NCCc1c[nH+]cn1C ZINC000097108829 185536082 /nfs/dbraw/zinc/53/60/82/185536082.db2.gz ZRRHRPJWTXTLTR-UHFFFAOYSA-N 1 2 260.297 0.796 50 0 CCAALO CCCc1nnsc1C(=O)N1CC[NH+](C[C@H](C)O)CC1 ZINC000085436808 179063220 /nfs/dbraw/zinc/06/32/20/179063220.db2.gz OYQGVEBTVNJYRP-JTQLQIEISA-N 1 2 298.412 0.629 50 0 CCAALO Cn1cc(C[NH+]2CCN(C(=O)C3CCC3)CC2)cn1 ZINC000342998166 137108581 /nfs/dbraw/zinc/10/85/81/137108581.db2.gz ISQFDSOPRSMIPT-UHFFFAOYSA-N 1 2 262.357 0.864 50 0 CCAALO O=C(C[C@H]1[NH2+]CCNC1=O)Nc1ccccc1Cl ZINC000000538305 347949995 /nfs/dbraw/zinc/94/99/95/347949995.db2.gz UCHBSVSKHYJNSL-SNVBAGLBSA-N 1 2 267.716 0.757 50 0 CCAALO CS(=O)(=O)c1ccc(N2CC[NH+](CCO)CC2)cc1 ZINC000019735895 348068052 /nfs/dbraw/zinc/06/80/52/348068052.db2.gz HQJJGFBIJDCRKR-UHFFFAOYSA-N 1 2 284.381 0.204 50 0 CCAALO O[C@H](COc1ccc2c(c1)OCO2)C[NH+]1CCOCC1 ZINC000019790659 348070131 /nfs/dbraw/zinc/07/01/31/348070131.db2.gz LDZNOWMXOFBXNJ-NSHDSACASA-N 1 2 281.308 0.487 50 0 CCAALO O=C1C[C@@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C(=O)N1 ZINC000019881643 348073010 /nfs/dbraw/zinc/07/30/10/348073010.db2.gz DKONCPVCBHSGAT-GFCCVEGCSA-N 1 2 277.299 0.363 50 0 CCAALO C[C@H](Oc1ccccc1)C(=O)NCC[NH+]1CCOCC1 ZINC000019904097 348074073 /nfs/dbraw/zinc/07/40/73/348074073.db2.gz DHRRNNCYOGYBAW-ZDUSSCGKSA-N 1 2 278.352 0.902 50 0 CCAALO O=C1C(=O)N(C2CC2)C(=O)N1C[N@@H+]1CCc2ccccc2C1 ZINC000014021068 348031461 /nfs/dbraw/zinc/03/14/61/348031461.db2.gz IGADAMACWISBEC-UHFFFAOYSA-N 1 2 299.330 0.955 50 0 CCAALO O=C1C(=O)N(C2CC2)C(=O)N1C[N@H+]1CCc2ccccc2C1 ZINC000014021068 348031464 /nfs/dbraw/zinc/03/14/64/348031464.db2.gz IGADAMACWISBEC-UHFFFAOYSA-N 1 2 299.330 0.955 50 0 CCAALO O=C1CCC(=O)N1C[NH+]1CCN(c2ccccc2)CC1 ZINC000019372976 348061103 /nfs/dbraw/zinc/06/11/03/348061103.db2.gz DJLDPYAMMULPRP-UHFFFAOYSA-N 1 2 273.336 0.915 50 0 CCAALO CCNC(=O)C1CC[NH+](Cc2nnnn2C2CC2)CC1 ZINC000027418689 348099146 /nfs/dbraw/zinc/09/91/46/348099146.db2.gz XVKVGZAIBUMSOI-UHFFFAOYSA-N 1 2 278.360 0.356 50 0 CCAALO C[C@@H]1C[N@@H+](CCN2C(=O)NC(C)(C)C2=O)C[C@H](C)O1 ZINC000028081131 348104583 /nfs/dbraw/zinc/10/45/83/348104583.db2.gz UROUTOLRSXBOSE-AOOOYVTPSA-N 1 2 269.345 0.426 50 0 CCAALO C[C@@H]1C[N@H+](CCN2C(=O)NC(C)(C)C2=O)C[C@H](C)O1 ZINC000028081131 348104586 /nfs/dbraw/zinc/10/45/86/348104586.db2.gz UROUTOLRSXBOSE-AOOOYVTPSA-N 1 2 269.345 0.426 50 0 CCAALO C[C@H](CNC(=O)NC1CCCC1)[NH+]1CCOCC1 ZINC000031052565 348122591 /nfs/dbraw/zinc/12/25/91/348122591.db2.gz GVNPWKMYOKIRRG-LLVKDONJSA-N 1 2 255.362 0.949 50 0 CCAALO C[C@H](CNC(=O)[C@@H](C)OCC(F)(F)F)[NH+]1CCOCC1 ZINC000043036174 348303778 /nfs/dbraw/zinc/30/37/78/348303778.db2.gz PPRJHUZPANIYQJ-NXEZZACHSA-N 1 2 298.305 0.791 50 0 CCAALO Cc1cccc(OCC[NH+]2CCN(S(C)(=O)=O)CC2)c1 ZINC000052797761 348514303 /nfs/dbraw/zinc/51/43/03/348514303.db2.gz DBPMGBDNTBDLQK-UHFFFAOYSA-N 1 2 298.408 0.951 50 0 CCAALO CCOC(=O)CN(CC[NH+]1CCOCC1)Cc1ccco1 ZINC000055212083 348573450 /nfs/dbraw/zinc/57/34/50/348573450.db2.gz UDCLGVWXHZFHAM-UHFFFAOYSA-N 1 2 296.367 0.977 50 0 CCAALO Cn1ncc2c1nc[nH+]c2N1CCC[C@@H](Cn2cncn2)C1 ZINC000069630257 348855209 /nfs/dbraw/zinc/85/52/09/348855209.db2.gz ARAYSFQBRVFLGA-LLVKDONJSA-N 1 2 298.354 0.871 50 0 CCAALO NC(=O)C[N@@H+]1CCCN(C(=O)/C=C/c2ccccc2)CC1 ZINC000069617529 348855229 /nfs/dbraw/zinc/85/52/29/348855229.db2.gz SHDAGVSKLRPKIL-BQYQJAHWSA-N 1 2 287.363 0.719 50 0 CCAALO NC(=O)C[N@H+]1CCCN(C(=O)/C=C/c2ccccc2)CC1 ZINC000069617529 348855232 /nfs/dbraw/zinc/85/52/32/348855232.db2.gz SHDAGVSKLRPKIL-BQYQJAHWSA-N 1 2 287.363 0.719 50 0 CCAALO CCOCCN1CC[NH+](C[C@@H](O)c2ccco2)CC1 ZINC000069628601 348855273 /nfs/dbraw/zinc/85/52/73/348855273.db2.gz JRWRSCSCDZIGDG-CYBMUJFWSA-N 1 2 268.357 0.967 50 0 CCAALO Cc1cc(C(=O)N2CC[NH+](C[C@H](C)O)CC2)on1 ZINC000075602852 349040622 /nfs/dbraw/zinc/04/06/22/349040622.db2.gz VNXZWRVRRHNHAS-JTQLQIEISA-N 1 2 253.302 0.122 50 0 CCAALO Cn1cc[nH+]c1N1CCN(c2ncnc3[nH]cnc32)CC1 ZINC000075053039 349019890 /nfs/dbraw/zinc/01/98/90/349019890.db2.gz GSIFQQFVNGOHNE-UHFFFAOYSA-N 1 2 284.327 0.413 50 0 CCAALO O=C(C[NH+]1CC(c2nc(C3CC3)no2)C1)N1CCOCC1 ZINC000075156381 349023659 /nfs/dbraw/zinc/02/36/59/349023659.db2.gz GKNYBZQZTIOCCQ-UHFFFAOYSA-N 1 2 292.339 0.205 50 0 CCAALO CC(=O)N1CCN(c2cc(N3CCCC3)[nH+]cn2)CC1 ZINC000082230363 349292174 /nfs/dbraw/zinc/29/21/74/349292174.db2.gz VQIUVCYQSQEKPX-UHFFFAOYSA-N 1 2 275.356 0.745 50 0 CCAALO CC(=O)N1CCN(c2cc(N3CCCC3)nc[nH+]2)CC1 ZINC000082230363 349292175 /nfs/dbraw/zinc/29/21/75/349292175.db2.gz VQIUVCYQSQEKPX-UHFFFAOYSA-N 1 2 275.356 0.745 50 0 CCAALO Cc1cc(C[N@H+]2CC[C@]3(C2)NC(=O)N(C(C)C)C3=O)no1 ZINC000084117073 349314787 /nfs/dbraw/zinc/31/47/87/349314787.db2.gz NPGYPGHCLANCEN-CQSZACIVSA-N 1 2 292.339 0.888 50 0 CCAALO Cc1cc(C[N@@H+]2CC[C@]3(C2)NC(=O)N(C(C)C)C3=O)no1 ZINC000084117073 349314789 /nfs/dbraw/zinc/31/47/89/349314789.db2.gz NPGYPGHCLANCEN-CQSZACIVSA-N 1 2 292.339 0.888 50 0 CCAALO CC(C)N1C(=O)N[C@@]2(CC[N@H+](Cc3nccn3C)C2)C1=O ZINC000084597427 349323918 /nfs/dbraw/zinc/32/39/18/349323918.db2.gz GSTNRFYNGASTNJ-CQSZACIVSA-N 1 2 291.355 0.325 50 0 CCAALO CC(C)N1C(=O)N[C@@]2(CC[N@@H+](Cc3nccn3C)C2)C1=O ZINC000084597427 349323919 /nfs/dbraw/zinc/32/39/19/349323919.db2.gz GSTNRFYNGASTNJ-CQSZACIVSA-N 1 2 291.355 0.325 50 0 CCAALO CC(C)N1C(=O)N[C@@]2(CCN(Cc3[nH+]ccn3C)C2)C1=O ZINC000084597427 349323922 /nfs/dbraw/zinc/32/39/22/349323922.db2.gz GSTNRFYNGASTNJ-CQSZACIVSA-N 1 2 291.355 0.325 50 0 CCAALO Cc1oncc1CN1CC[NH+]([C@@H](C)C(=O)NC2CC2)CC1 ZINC000128176904 350186673 /nfs/dbraw/zinc/18/66/73/350186673.db2.gz ZCNNRDCVXUFEIN-NSHDSACASA-N 1 2 292.383 0.768 50 0 CCAALO Cc1oncc1C[NH+]1CCN([C@@H](C)C(=O)NC2CC2)CC1 ZINC000128176904 350186676 /nfs/dbraw/zinc/18/66/76/350186676.db2.gz ZCNNRDCVXUFEIN-NSHDSACASA-N 1 2 292.383 0.768 50 0 CCAALO COCC[C@]1(CO)CCC[N@H+](Cc2nnc(C)n2C)C1 ZINC000091859417 180275082 /nfs/dbraw/zinc/27/50/82/180275082.db2.gz 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ZINC000077389214 177261928 /nfs/dbraw/zinc/26/19/28/177261928.db2.gz HQVHYUMWKQLIRZ-SECBINFHSA-N 1 2 273.296 0.513 50 0 CCAALO CCc1[nH+]c(C)ccc1OCC(=O)N1CCOC[C@H](O)C1 ZINC000077470811 177272060 /nfs/dbraw/zinc/27/20/60/177272060.db2.gz IGLATOIHOCEMFT-GFCCVEGCSA-N 1 2 294.351 0.551 50 0 CCAALO CCC1(CNC(=O)NC[C@H]2CN(C)CC[N@@H+]2C)CC1 ZINC000078358530 177335010 /nfs/dbraw/zinc/33/50/10/177335010.db2.gz FXWBSZMTNVDVLX-LBPRGKRZSA-N 1 2 268.405 0.722 50 0 CCAALO CCC1(CNC(=O)NC[C@H]2CN(C)CC[N@H+]2C)CC1 ZINC000078358530 177335011 /nfs/dbraw/zinc/33/50/11/177335011.db2.gz FXWBSZMTNVDVLX-LBPRGKRZSA-N 1 2 268.405 0.722 50 0 CCAALO CNS(=O)(=O)C[C@@H]1CCCN1c1cccc[nH+]1 ZINC000083882422 544488902 /nfs/dbraw/zinc/48/89/02/544488902.db2.gz OHXTYBJSJHHDRK-JTQLQIEISA-N 1 2 255.343 0.600 50 0 CCAALO CNC(=O)c1ccc(C[N@H+](C)[C@H]2CCOC2=O)cc1 ZINC000029930887 260139393 /nfs/dbraw/zinc/13/93/93/260139393.db2.gz DIJLACTVCMLDDB-LBPRGKRZSA-N 1 2 262.309 0.794 50 0 CCAALO CNC(=O)c1ccc(C[N@@H+](C)[C@H]2CCOC2=O)cc1 ZINC000029930887 260139395 /nfs/dbraw/zinc/13/93/95/260139395.db2.gz DIJLACTVCMLDDB-LBPRGKRZSA-N 1 2 262.309 0.794 50 0 CCAALO CC1=C(C(N)=O)[C@@H](c2ccccc2F)N2NC=NC2=[NH+]1 ZINC000000071196 281658172 /nfs/dbraw/zinc/65/81/72/281658172.db2.gz JLNCOCZOGKEENW-LLVKDONJSA-N 1 2 273.271 0.844 50 0 CCAALO C[C@H]1C[NH+](CC(=O)NC(=O)NC(C)(C)C)C[C@H](C)O1 ZINC000021821955 300239176 /nfs/dbraw/zinc/23/91/76/300239176.db2.gz CVNFYSWSJSAOET-UWVGGRQHSA-N 1 2 271.361 0.720 50 0 CCAALO C[C@H](CCNC(=O)c1cncc(O)c1)N1CC[NH+](C)CC1 ZINC000534651081 328337015 /nfs/dbraw/zinc/33/70/15/328337015.db2.gz DKFYJJDJKFTSOU-GFCCVEGCSA-N 1 2 292.383 0.543 50 0 CCAALO O=C(CCCN1CCCCC1=O)NCCc1[nH]cc[nH+]1 ZINC000534656024 328339991 /nfs/dbraw/zinc/33/99/91/328339991.db2.gz QFLFUSARUYLKOE-UHFFFAOYSA-N 1 2 278.356 0.861 50 0 CCAALO CCOC(=O)c1cn(CCNc2cc(CC)[nH+]cn2)cn1 ZINC000585139863 545102718 /nfs/dbraw/zinc/10/27/18/545102718.db2.gz VNXNRFRBOUTFRR-UHFFFAOYSA-N 1 2 289.339 1.524 50 0 CCAALO COCc1nc(C[NH+]2CCCC2)n(CCCO)n1 ZINC000670458284 545236284 /nfs/dbraw/zinc/23/62/84/545236284.db2.gz YSIREUQLRPJPNP-UHFFFAOYSA-N 1 2 254.334 0.403 50 0 CCAALO CC[C@H](NC(=O)CCn1cncn1)c1[nH]cc(C)[nH+]1 ZINC000670468734 545236847 /nfs/dbraw/zinc/23/68/47/545236847.db2.gz NOAFWZQXAJMHKK-JTQLQIEISA-N 1 2 262.317 0.967 50 0 CCAALO O=C(C1CCC1)N1CC[NH+](CCn2cnnc2)CC1 ZINC000670472830 545237173 /nfs/dbraw/zinc/23/71/73/545237173.db2.gz NGRRBKBVBYGQBV-UHFFFAOYSA-N 1 2 263.345 0.222 50 0 CCAALO C[N@H+](CC(=O)NCCc1cnccn1)Cc1ccncc1 ZINC000299765792 625658747 /nfs/dbraw/zinc/65/87/47/625658747.db2.gz BCOVALKRYCPBGU-UHFFFAOYSA-N 1 2 285.351 0.662 50 0 CCAALO C[N@@H+](CC(=O)NCCc1cnccn1)Cc1ccncc1 ZINC000299765792 625658750 /nfs/dbraw/zinc/65/87/50/625658750.db2.gz BCOVALKRYCPBGU-UHFFFAOYSA-N 1 2 285.351 0.662 50 0 CCAALO CCC1=NO[C@H](C[NH+]2CCN(c3nc[nH]n3)CC2)C1 ZINC000252497066 649826758 /nfs/dbraw/zinc/82/67/58/649826758.db2.gz PYDPUOSVCPJUBV-NSHDSACASA-N 1 2 264.333 0.482 50 0 CCAALO CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC1=O ZINC000225707127 799740337 /nfs/dbraw/zinc/74/03/37/799740337.db2.gz DPWZGYJVVAWIEL-UWVGGRQHSA-N 1 2 250.302 0.126 50 0 CCAALO CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH+]c[nH]2)NC1=O ZINC000225707127 799740341 /nfs/dbraw/zinc/74/03/41/799740341.db2.gz DPWZGYJVVAWIEL-UWVGGRQHSA-N 1 2 250.302 0.126 50 0 CCAALO CC[C@H](Cn1cc[nH+]c1)NC(=O)CCn1cncn1 ZINC000822619935 821491378 /nfs/dbraw/zinc/49/13/78/821491378.db2.gz OIQGIMNBNQSELV-LLVKDONJSA-N 1 2 262.317 0.460 50 0 CCAALO CC[N@@H+]1CCN(S(=O)(=O)c2cn[nH]c2)CC1(C)C ZINC000823112128 821507507 /nfs/dbraw/zinc/50/75/07/821507507.db2.gz FJYKAIFQVPRBSS-UHFFFAOYSA-N 1 2 272.374 0.515 50 0 CCAALO CC[N@H+]1CCN(S(=O)(=O)c2cn[nH]c2)CC1(C)C ZINC000823112128 821507512 /nfs/dbraw/zinc/50/75/12/821507512.db2.gz FJYKAIFQVPRBSS-UHFFFAOYSA-N 1 2 272.374 0.515 50 0 CCAALO C[N@@H+]1CCCCC[C@@H]1C(=O)N1CCS(=O)(=O)CC1 ZINC000823778624 821537367 /nfs/dbraw/zinc/53/73/67/821537367.db2.gz HVCSOUXQCROODN-LLVKDONJSA-N 1 2 274.386 0.118 50 0 CCAALO C[N@H+]1CCCCC[C@@H]1C(=O)N1CCS(=O)(=O)CC1 ZINC000823778624 821537372 /nfs/dbraw/zinc/53/73/72/821537372.db2.gz HVCSOUXQCROODN-LLVKDONJSA-N 1 2 274.386 0.118 50 0 CCAALO C/C(=C/c1ccco1)C(=O)NC[C@H](O)C[NH+]1CCOCC1 ZINC000585091062 839594406 /nfs/dbraw/zinc/59/44/06/839594406.db2.gz RPNAMONNAXCYIQ-SUIFULHWSA-N 1 2 294.351 0.492 50 0 CCAALO CC(=O)N[C@H]1CCC[N@@H+]([C@@H](C)C(=O)Nc2cc(C)no2)C1 ZINC000095951790 185040067 /nfs/dbraw/zinc/04/00/67/185040067.db2.gz BTGGKKUTPPMOFZ-JQWIXIFHSA-N 1 2 294.355 0.911 50 0 CCAALO CC(=O)N[C@H]1CCC[N@H+]([C@@H](C)C(=O)Nc2cc(C)no2)C1 ZINC000095951790 185040069 /nfs/dbraw/zinc/04/00/69/185040069.db2.gz BTGGKKUTPPMOFZ-JQWIXIFHSA-N 1 2 294.355 0.911 50 0 CCAALO C[C@H]1C[C@H]1C(=O)N1CC[NH+](CCNC(=O)C2CCC2)CC1 ZINC000095953595 185040888 /nfs/dbraw/zinc/04/08/88/185040888.db2.gz RUEZAZARMLKNKY-GXTWGEPZSA-N 1 2 293.411 0.703 50 0 CCAALO CSC[C@H](C)C(=O)N(CCO)CC[NH+]1CCOCC1 ZINC000095430212 349610362 /nfs/dbraw/zinc/61/03/62/349610362.db2.gz LOSKTYDFGZVEFY-LBPRGKRZSA-N 1 2 290.429 0.139 50 0 CCAALO C[N@H+](CC(=O)NC1CC1)Cc1nc2ccccc2[nH]c1=O ZINC000097201177 349633688 /nfs/dbraw/zinc/63/36/88/349633688.db2.gz RRTCFUVTKJTWSW-UHFFFAOYSA-N 1 2 286.335 0.634 50 0 CCAALO C[N@@H+](CC(=O)NC1CC1)Cc1nc2ccccc2[nH]c1=O ZINC000097201177 349633694 /nfs/dbraw/zinc/63/36/94/349633694.db2.gz RRTCFUVTKJTWSW-UHFFFAOYSA-N 1 2 286.335 0.634 50 0 CCAALO Cc1cc(NC(=O)CN2CCn3cc[nH+]c3C2)no1 ZINC000097201746 349633808 /nfs/dbraw/zinc/63/38/08/349633808.db2.gz VZSAQYKAANATLS-UHFFFAOYSA-N 1 2 261.285 0.634 50 0 CCAALO Cc1ccc2nc(C(=O)NCC[NH+]3CCOCC3)cn2c1 ZINC000097939126 349650308 /nfs/dbraw/zinc/65/03/08/349650308.db2.gz KAYZWPGGEGWTLT-UHFFFAOYSA-N 1 2 288.351 0.705 50 0 CCAALO C[NH+]1CCN(NC(=S)Nc2ccc3c(c2)OCO3)CC1 ZINC000005041508 282958306 /nfs/dbraw/zinc/95/83/06/282958306.db2.gz NZGPQYBUVBYSHP-UHFFFAOYSA-N 1 2 294.380 0.864 50 0 CCAALO Cc1cc(N2CCOCC2)nc(SCC(N)=O)[nH+]1 ZINC000003077790 347976597 /nfs/dbraw/zinc/97/65/97/347976597.db2.gz PDNJBJPCAIUWCH-UHFFFAOYSA-N 1 2 268.342 0.199 50 0 CCAALO CC(=O)c1ccc(NC(=O)C[C@@H]2[NH2+]CCNC2=O)cc1 ZINC000005577777 348002116 /nfs/dbraw/zinc/00/21/16/348002116.db2.gz HNQPRLCPZAZHFR-LBPRGKRZSA-N 1 2 275.308 0.306 50 0 CCAALO COCCN(CCOC)C(=O)CCn1cc[nH+]c1 ZINC000013148712 348025771 /nfs/dbraw/zinc/02/57/71/348025771.db2.gz KCIKYKCTDJSTPI-UHFFFAOYSA-N 1 2 255.318 0.395 50 0 CCAALO O=C(NCC[NH+]1CCOCC1)c1ccc(F)cc1 ZINC000019535669 348065213 /nfs/dbraw/zinc/06/52/13/348065213.db2.gz NOMMINDFYOPRPU-UHFFFAOYSA-N 1 2 252.289 0.888 50 0 CCAALO O=C1CS[C@H](c2cccnc2)N1CC[NH+]1CCOCC1 ZINC000019898650 348072846 /nfs/dbraw/zinc/07/28/46/348072846.db2.gz YFKHOOZCCQGMGC-CQSZACIVSA-N 1 2 293.392 0.988 50 0 CCAALO CC(C)(CNc1ccc2nnnn2n1)[NH+]1CCOCC1 ZINC000014135831 348033166 /nfs/dbraw/zinc/03/31/66/348033166.db2.gz JGRCCZJDPZKQJH-UHFFFAOYSA-N 1 2 277.332 0.042 50 0 CCAALO CC(C)[N@H+](CC(N)=O)CC(=O)N(C)Cc1ccccc1 ZINC000016419525 348047176 /nfs/dbraw/zinc/04/71/76/348047176.db2.gz RIODKIRGITYGGH-UHFFFAOYSA-N 1 2 277.368 0.841 50 0 CCAALO CC(C)[N@@H+](CC(N)=O)CC(=O)N(C)Cc1ccccc1 ZINC000016419525 348047177 /nfs/dbraw/zinc/04/71/77/348047177.db2.gz RIODKIRGITYGGH-UHFFFAOYSA-N 1 2 277.368 0.841 50 0 CCAALO CC(C)[N@H+](CC(N)=O)CC(=O)NCCc1ccc(F)cc1 ZINC000031345405 348124818 /nfs/dbraw/zinc/12/48/18/348124818.db2.gz GVNPMUWXPKGFRB-UHFFFAOYSA-N 1 2 295.358 0.680 50 0 CCAALO CC(C)[N@@H+](CC(N)=O)CC(=O)NCCc1ccc(F)cc1 ZINC000031345405 348124821 /nfs/dbraw/zinc/12/48/21/348124821.db2.gz GVNPMUWXPKGFRB-UHFFFAOYSA-N 1 2 295.358 0.680 50 0 CCAALO CC(C)[C@H]1NC(=O)N(CC[NH+]2CCOCC2)C1=O ZINC000027076575 348096730 /nfs/dbraw/zinc/09/67/30/348096730.db2.gz JCLLTJNKNINXEJ-SNVBAGLBSA-N 1 2 255.318 0.099 50 0 CCAALO C[C@H](CO)NC(=O)NCCc1cn2ccccc2[nH+]1 ZINC000044953934 348330270 /nfs/dbraw/zinc/33/02/70/348330270.db2.gz XTXLSNJGJOKKJU-SNVBAGLBSA-N 1 2 262.313 0.557 50 0 CCAALO CCOC(=O)N1CC[NH+](CCn2cccn2)CC1 ZINC000049982665 348462124 /nfs/dbraw/zinc/46/21/24/348462124.db2.gz PNBFGOKVSXJKJV-UHFFFAOYSA-N 1 2 252.318 0.657 50 0 CCAALO COc1ccccc1N1CC[NH+]([C@H](C)C(N)=O)CC1 ZINC000057312248 348606721 /nfs/dbraw/zinc/60/67/21/348606721.db2.gz YKALJDULMRXLHV-LLVKDONJSA-N 1 2 263.341 0.691 50 0 CCAALO CS(=O)(=O)CC[C@H]([NH3+])c1nc(-c2ccco2)no1 ZINC000054444919 348555973 /nfs/dbraw/zinc/55/59/73/348555973.db2.gz FLBJCWHRQGAGLW-ZETCQYMHSA-N 1 2 271.298 0.764 50 0 CCAALO C[C@H](C[NH+]1CCOCC1)NC(=O)[C@@H](C)n1cccn1 ZINC000060532162 348645806 /nfs/dbraw/zinc/64/58/06/348645806.db2.gz HOAWRRCKIOAQKS-VXGBXAGGSA-N 1 2 266.345 0.281 50 0 CCAALO C[C@@H]1CCCN(C(=O)CC[N@@H+]2CCNC(=O)C2)C1 ZINC000065387914 348712912 /nfs/dbraw/zinc/71/29/12/348712912.db2.gz HDYRCZDYIFSIGH-LLVKDONJSA-N 1 2 253.346 0.067 50 0 CCAALO C[C@@H]1CCCN(C(=O)CC[N@H+]2CCNC(=O)C2)C1 ZINC000065387914 348712914 /nfs/dbraw/zinc/71/29/14/348712914.db2.gz HDYRCZDYIFSIGH-LLVKDONJSA-N 1 2 253.346 0.067 50 0 CCAALO CCC(=O)NC1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000065412810 348714697 /nfs/dbraw/zinc/71/46/97/348714697.db2.gz KMYIZOHBSIGRHB-UHFFFAOYSA-N 1 2 288.355 0.858 50 0 CCAALO Cc1ncncc1C(=O)NCC[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000065449460 348716366 /nfs/dbraw/zinc/71/63/66/348716366.db2.gz ZSFHDUAKERREGY-PHIMTYICSA-N 1 2 278.356 0.624 50 0 CCAALO Cc1ncncc1C(=O)NCC[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000065449460 348716368 /nfs/dbraw/zinc/71/63/68/348716368.db2.gz ZSFHDUAKERREGY-PHIMTYICSA-N 1 2 278.356 0.624 50 0 CCAALO Cc1[nH+]c2n(c1C)CCN(CCS(C)(=O)=O)C2 ZINC000065463266 348717191 /nfs/dbraw/zinc/71/71/91/348717191.db2.gz XDPRVYOYIGGNPC-UHFFFAOYSA-N 1 2 257.359 0.360 50 0 CCAALO O=S(=O)(NCCC[NH+]1CCOCC1)C1CCCCC1 ZINC000065495510 348719663 /nfs/dbraw/zinc/71/96/63/348719663.db2.gz AHNASMHWRNDBBQ-UHFFFAOYSA-N 1 2 290.429 0.961 50 0 CCAALO O=C(Nc1c[nH+]c2n1CCCC2)c1cc(=O)[nH]c(=O)[nH]1 ZINC000067727027 348783347 /nfs/dbraw/zinc/78/33/47/348783347.db2.gz FBIHXHNSUZDILB-UHFFFAOYSA-N 1 2 275.268 0.261 50 0 CCAALO CNC(=O)[C@@H](C)[N@H+](C)Cc1cnc(N2CCCC2)nc1 ZINC000067758340 348784139 /nfs/dbraw/zinc/78/41/39/348784139.db2.gz VBIABTGANAAVDG-LLVKDONJSA-N 1 2 277.372 0.643 50 0 CCAALO CNC(=O)[C@@H](C)[N@@H+](C)Cc1cnc(N2CCCC2)nc1 ZINC000067758340 348784142 /nfs/dbraw/zinc/78/41/42/348784142.db2.gz VBIABTGANAAVDG-LLVKDONJSA-N 1 2 277.372 0.643 50 0 CCAALO O=C(NCc1cccnc1-n1cc[nH+]c1)C1=NNC(=O)CC1 ZINC000067805654 348786080 /nfs/dbraw/zinc/78/60/80/348786080.db2.gz ZOEOGTRVBDTYMH-UHFFFAOYSA-N 1 2 298.306 0.150 50 0 CCAALO O=C1CO[C@H]2C[N@H+](Cc3ccc4c(c3)OCO4)C[C@H]2N1 ZINC000067897018 348789349 /nfs/dbraw/zinc/78/93/49/348789349.db2.gz WJWQUROLVGHKSD-MFKMUULPSA-N 1 2 276.292 0.115 50 0 CCAALO O=C1CO[C@H]2C[N@@H+](Cc3ccc4c(c3)OCO4)C[C@H]2N1 ZINC000067897018 348789351 /nfs/dbraw/zinc/78/93/51/348789351.db2.gz WJWQUROLVGHKSD-MFKMUULPSA-N 1 2 276.292 0.115 50 0 CCAALO COc1cc[nH+]c(N2CC[NH+](CCC(=O)[O-])CC2)c1 ZINC000069485343 348848041 /nfs/dbraw/zinc/84/80/41/348848041.db2.gz VCOUMUXCPLFGQA-UHFFFAOYSA-N 1 2 265.313 0.687 50 0 CCAALO Cc1nc(CN2CCN(Cc3[nH+]ccn3C)CC2)no1 ZINC000069413691 348844390 /nfs/dbraw/zinc/84/43/90/348844390.db2.gz GJSHRGCMXQNGIS-UHFFFAOYSA-N 1 2 276.344 0.429 50 0 CCAALO CCn1cc[nH+]c1CN1CCN([C@H]2CCOC2=O)CC1 ZINC000069432874 348845922 /nfs/dbraw/zinc/84/59/22/348845922.db2.gz YJTIAZZPQRKNMZ-LBPRGKRZSA-N 1 2 278.356 0.336 50 0 CCAALO CCc1nc2n(n1)C[C@H]([NH2+][C@H]1C[C@H](C)OC1=O)CC2 ZINC000069630687 348855139 /nfs/dbraw/zinc/85/51/39/348855139.db2.gz VJRPQQKSIAWSOM-AEJSXWLSSA-N 1 2 264.329 0.449 50 0 CCAALO CCOCCN1CC[NH+](C[C@H](O)c2ccco2)CC1 ZINC000069628598 348855176 /nfs/dbraw/zinc/85/51/76/348855176.db2.gz JRWRSCSCDZIGDG-ZDUSSCGKSA-N 1 2 268.357 0.967 50 0 CCAALO CC(C)(C)[C@@H](O)C[NH+]1CCN(CCS(C)(=O)=O)CC1 ZINC000069655750 348857433 /nfs/dbraw/zinc/85/74/33/348857433.db2.gz WCYGBKYNVCDNFH-LBPRGKRZSA-N 1 2 292.445 0.056 50 0 CCAALO CCc1nc2n(n1)C[C@@H]([NH2+]Cc1nnc(CC)o1)CC2 ZINC000069875874 348864184 /nfs/dbraw/zinc/86/41/84/348864184.db2.gz RQSCMKVMPXLTMV-VIFPVBQESA-N 1 2 276.344 0.891 50 0 CCAALO C[C@H]1CN(C(=O)COCC2CC2)C[C@H]1[NH+]1CCOCC1 ZINC000076052851 349066656 /nfs/dbraw/zinc/06/66/56/349066656.db2.gz RLWKKYOMVHHAJR-GXTWGEPZSA-N 1 2 282.384 0.592 50 0 CCAALO COC(=O)c1ccc(NCC[NH+]2CCOCC2)nc1C ZINC000089536992 349392869 /nfs/dbraw/zinc/39/28/69/349392869.db2.gz ABSYYOYLWGOPOX-UHFFFAOYSA-N 1 2 279.340 0.921 50 0 CCAALO CCn1cc[nH+]c1[C@H]1CCCN(C(=O)Cn2cnnn2)C1 ZINC000091645513 180214734 /nfs/dbraw/zinc/21/47/34/180214734.db2.gz UENOXPXIBSPMBG-NSHDSACASA-N 1 2 289.343 0.296 50 0 CCAALO COC[C@@H](O)C[N@@H+]1CCOC[C@H]1c1cccn1C ZINC000131976302 350294020 /nfs/dbraw/zinc/29/40/20/350294020.db2.gz IAMXUGHHHLYNJP-AAEUAGOBSA-N 1 2 254.330 0.406 50 0 CCAALO COC[C@@H](O)C[N@H+]1CCOC[C@H]1c1cccn1C ZINC000131976302 350294025 /nfs/dbraw/zinc/29/40/25/350294025.db2.gz IAMXUGHHHLYNJP-AAEUAGOBSA-N 1 2 254.330 0.406 50 0 CCAALO COCCN1C[C@H](C(=O)N(C)Cc2[nH]cc[nH+]2)CCC1=O ZINC000091973677 180296756 /nfs/dbraw/zinc/29/67/56/180296756.db2.gz ULJQZYQBPFZRJP-LLVKDONJSA-N 1 2 294.355 0.253 50 0 CCAALO C[C@H](C(=O)N[C@@H]1CCCC[C@H]1O)[NH+]1CCSCC1 ZINC000187058616 351528026 /nfs/dbraw/zinc/52/80/26/351528026.db2.gz JTDXAMVKJQVQOI-IJLUTSLNSA-N 1 2 272.414 0.843 50 0 CCAALO CNC(=O)[C@H]1CCCCN1Cc1[nH+]ccn1CCOC ZINC000216333290 351941067 /nfs/dbraw/zinc/94/10/67/351941067.db2.gz MEZLMPIKVTUUCU-GFCCVEGCSA-N 1 2 280.372 0.630 50 0 CCAALO C[C@@H](CCC(=O)NCCc1cn[nH]c1)N1CC[NH+](C)CC1 ZINC000219094807 351964531 /nfs/dbraw/zinc/96/45/31/351964531.db2.gz QZWUHVUNYFMHCF-ZDUSSCGKSA-N 1 2 293.415 0.485 50 0 CCAALO CN(CCCc1[nH+]ccn1C)C(=O)CN1CCOCC1 ZINC000222889153 351984327 /nfs/dbraw/zinc/98/43/27/351984327.db2.gz VGTMXIIIGPBRGM-UHFFFAOYSA-N 1 2 280.372 0.143 50 0 CCAALO Cc1nc(N(CCO)[C@@H]2CCO[C@@H]2C)nc(N(C)C)[nH+]1 ZINC000225463628 352006366 /nfs/dbraw/zinc/00/63/66/352006366.db2.gz UFAFFYOQHVFBHQ-MWLCHTKSSA-N 1 2 281.360 0.222 50 0 CCAALO Cc1nc(N(C)C)nc(N(CCO)[C@@H]2CCO[C@@H]2C)[nH+]1 ZINC000225463628 352006368 /nfs/dbraw/zinc/00/63/68/352006368.db2.gz 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185151655 /nfs/dbraw/zinc/15/16/55/185151655.db2.gz JCOZDAGNBFDPPV-SNVBAGLBSA-N 1 2 279.344 0.435 50 0 CCAALO CCOC(=O)C[NH2+]C[C@H](Cc1ccc(F)cc1)C(N)=O ZINC000097101329 349627610 /nfs/dbraw/zinc/62/76/10/349627610.db2.gz ZUADBASGAOKUHS-NSHDSACASA-N 1 2 282.315 0.622 50 0 CCAALO CNC(=O)[C@H]1C[N@H+](Cc2ccc(O)cc2)CCO1 ZINC000097104781 349627787 /nfs/dbraw/zinc/62/77/87/349627787.db2.gz DUXAIKYUTBSACW-GFCCVEGCSA-N 1 2 250.298 0.339 50 0 CCAALO CNC(=O)[C@H]1C[N@@H+](Cc2ccc(O)cc2)CCO1 ZINC000097104781 349627791 /nfs/dbraw/zinc/62/77/91/349627791.db2.gz DUXAIKYUTBSACW-GFCCVEGCSA-N 1 2 250.298 0.339 50 0 CCAALO Cn1c[nH+]cc1CCNC(=O)c1cnn2c1CCCC2 ZINC000097098046 349627841 /nfs/dbraw/zinc/62/78/41/349627841.db2.gz XXBFVOLKRVFWJD-UHFFFAOYSA-N 1 2 273.340 0.925 50 0 CCAALO C[NH+]1CCN(CCCNC(=O)c2ncccc2O)CC1 ZINC000097141353 349629747 /nfs/dbraw/zinc/62/97/47/349629747.db2.gz CNLOBBXFEVDWHN-UHFFFAOYSA-N 1 2 278.356 0.155 50 0 CCAALO CN1CC[NH+](CCCNC(=O)c2ncccc2O)CC1 ZINC000097141353 349629753 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CCAALO Cc1nc([C@H]2CCC[N@@H+]2C[C@H](O)Cn2cccn2)no1 ZINC000075581853 349038646 /nfs/dbraw/zinc/03/86/46/349038646.db2.gz BYQWERLXCIHIIJ-NWDGAFQWSA-N 1 2 277.328 0.773 50 0 CCAALO Cc1nc([C@H]2CCC[N@H+]2C[C@H](O)Cn2cccn2)no1 ZINC000075581853 349038649 /nfs/dbraw/zinc/03/86/49/349038649.db2.gz BYQWERLXCIHIIJ-NWDGAFQWSA-N 1 2 277.328 0.773 50 0 CCAALO O=C(c1ccc(O)cc1)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000082282466 349295817 /nfs/dbraw/zinc/29/58/17/349295817.db2.gz NNMKBBUNPXLYMX-ZDUSSCGKSA-N 1 2 276.336 0.939 50 0 CCAALO C[N@H+](CC(=O)NC(C)(C)C)[C@H]1CCC[C@@H]1S(C)(=O)=O ZINC000084093866 349314773 /nfs/dbraw/zinc/31/47/73/349314773.db2.gz RSIPZIJBQVHTSA-QWRGUYRKSA-N 1 2 290.429 0.799 50 0 CCAALO C[N@@H+](CC(=O)NC(C)(C)C)[C@H]1CCC[C@@H]1S(C)(=O)=O ZINC000084093866 349314778 /nfs/dbraw/zinc/31/47/78/349314778.db2.gz RSIPZIJBQVHTSA-QWRGUYRKSA-N 1 2 290.429 0.799 50 0 CCAALO Cn1cc(C[N@H+](C)[C@H]2CCC[C@@H]2S(C)(=O)=O)cn1 ZINC000089755716 349405895 /nfs/dbraw/zinc/40/58/95/349405895.db2.gz 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CC(C)[N@@H+](C)Cc1nc(C(C)(C)NS(C)(=O)=O)no1 ZINC000330897035 203365339 /nfs/dbraw/zinc/36/53/39/203365339.db2.gz LYJYJAUFCIUZAY-UHFFFAOYSA-N 1 2 290.389 0.694 50 0 CCAALO CC[NH+](CC)CC(=O)N1CCS(=O)(=O)CC[C@H]1C ZINC000170614076 284573024 /nfs/dbraw/zinc/57/30/24/284573024.db2.gz XOLCGICZBDXNOI-LLVKDONJSA-N 1 2 276.402 0.364 50 0 CCAALO CC[NH+](CC)CC(=O)N[C@H]1CCC[C@@H](S(C)(=O)=O)C1 ZINC000096420012 256788804 /nfs/dbraw/zinc/78/88/04/256788804.db2.gz QZGFHIFHJVDJIA-NWDGAFQWSA-N 1 2 290.429 0.800 50 0 CCAALO COc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1F ZINC000023623621 388805107 /nfs/dbraw/zinc/80/51/07/388805107.db2.gz AJVYAQNMGQBZIL-UHFFFAOYSA-N 1 2 282.315 0.896 50 0 CCAALO Cc1cc(NC[C@H](C)[NH+]2CCOCC2)n2ncnc2n1 ZINC000025567872 388815173 /nfs/dbraw/zinc/81/51/73/388815173.db2.gz CJEFFHLTANXBSH-NSHDSACASA-N 1 2 276.344 0.565 50 0 CCAALO O=S1(=O)C[C@H](O)[C@@H]([N@@H+]2CCc3ccccc3C2)C1 ZINC000037487308 388846632 /nfs/dbraw/zinc/84/66/32/388846632.db2.gz IKGQMOBLZRIEQN-STQMWFEESA-N 1 2 267.350 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CCAALO CC(=O)N1CC[N@H+](Cc2nc(C)c(C)s2)C[C@@H](O)C1 ZINC000670449553 545235976 /nfs/dbraw/zinc/23/59/76/545235976.db2.gz BZHDUGCCGVTHPY-GFCCVEGCSA-N 1 2 283.397 0.785 50 0 CCAALO CC(=O)N1CC[N@@H+](Cc2nc(C)c(C)s2)C[C@@H](O)C1 ZINC000670449553 545235977 /nfs/dbraw/zinc/23/59/77/545235977.db2.gz BZHDUGCCGVTHPY-GFCCVEGCSA-N 1 2 283.397 0.785 50 0 CCAALO COCC[C@H]1C[N@H+](CC(=O)N2CCCC2)CCO1 ZINC000670453883 545236213 /nfs/dbraw/zinc/23/62/13/545236213.db2.gz QXBGUAJZYHUGPU-LBPRGKRZSA-N 1 2 256.346 0.346 50 0 CCAALO COCC[C@H]1C[N@@H+](CC(=O)N2CCCC2)CCO1 ZINC000670453883 545236214 /nfs/dbraw/zinc/23/62/14/545236214.db2.gz QXBGUAJZYHUGPU-LBPRGKRZSA-N 1 2 256.346 0.346 50 0 CCAALO Cc1[nH+]c2ccccc2n1Cc1cc(=O)n(C)c(=O)n1C ZINC000012535666 567103788 /nfs/dbraw/zinc/10/37/88/567103788.db2.gz DVXPKQFLCNLTIF-UHFFFAOYSA-N 1 2 284.319 0.790 50 0 CCAALO C[C@H]1CCCC[N@@H+]1C1CN(C(=O)CCS(C)(=O)=O)C1 ZINC000952981188 649613918 /nfs/dbraw/zinc/61/39/18/649613918.db2.gz MEYAACGJQFSXOT-NSHDSACASA-N 1 2 288.413 0.506 50 0 CCAALO C[C@H]1CCCC[N@H+]1C1CN(C(=O)CCS(C)(=O)=O)C1 ZINC000952981188 649613922 /nfs/dbraw/zinc/61/39/22/649613922.db2.gz MEYAACGJQFSXOT-NSHDSACASA-N 1 2 288.413 0.506 50 0 CCAALO CC[N@H+]1[C@H](C)CN(S(=O)(=O)c2ccnn2C)C[C@@H]1C ZINC000585139384 839620865 /nfs/dbraw/zinc/62/08/65/839620865.db2.gz REHLRJRXKKNCPC-PHIMTYICSA-N 1 2 286.401 0.523 50 0 CCAALO CC[N@@H+]1[C@H](C)CN(S(=O)(=O)c2ccnn2C)C[C@@H]1C ZINC000585139384 839620875 /nfs/dbraw/zinc/62/08/75/839620875.db2.gz REHLRJRXKKNCPC-PHIMTYICSA-N 1 2 286.401 0.523 50 0 CCAALO CC(=O)N1CCC[N@@H+]([C@H](C(N)=O)c2ccc(F)cc2)CC1 ZINC000095947226 185038101 /nfs/dbraw/zinc/03/81/01/185038101.db2.gz ZCSMGNCLZVMSEG-AWEZNQCLSA-N 1 2 293.342 0.906 50 0 CCAALO CC(=O)N1CCC[N@H+]([C@H](C(N)=O)c2ccc(F)cc2)CC1 ZINC000095947226 185038102 /nfs/dbraw/zinc/03/81/02/185038102.db2.gz ZCSMGNCLZVMSEG-AWEZNQCLSA-N 1 2 293.342 0.906 50 0 CCAALO CC(C)(CCCO)CNC(=O)NCC[NH+]1CCOCC1 ZINC000095458691 349612745 /nfs/dbraw/zinc/61/27/45/349612745.db2.gz KDDMUSANDXLQCJ-UHFFFAOYSA-N 1 2 287.404 0.417 50 0 CCAALO COC(=O)[C@H]1CCC[C@@H]1C(=O)NCc1[nH]cc[nH+]1 ZINC000097048350 349625228 /nfs/dbraw/zinc/62/52/28/349625228.db2.gz HNCVDQFTMYLZRP-IUCAKERBSA-N 1 2 251.286 0.615 50 0 CCAALO Cn1nccc1C[NH2+][C@H](C(N)=O)c1ccc(F)cc1 ZINC000097146826 349629651 /nfs/dbraw/zinc/62/96/51/349629651.db2.gz MUBFLZRWZAWXKU-LBPRGKRZSA-N 1 2 262.288 0.875 50 0 CCAALO C[C@H]1CN(c2[nH+]cnc3c2cnn3CCO)C[C@H](C)O1 ZINC000097200193 349632842 /nfs/dbraw/zinc/63/28/42/349632842.db2.gz KJGAJTYTXMHMRJ-UWVGGRQHSA-N 1 2 277.328 0.432 50 0 CCAALO Cc1nc2n(n1)C[C@H]([NH2+][C@@H]1C[C@@H](C)OC1=O)CC2 ZINC000106787888 349732146 /nfs/dbraw/zinc/73/21/46/349732146.db2.gz FGJQJQHHVRVXSQ-SZEHBUNVSA-N 1 2 250.302 0.195 50 0 CCAALO NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1 ZINC000001678299 347959697 /nfs/dbraw/zinc/95/96/97/347959697.db2.gz YLVGCKUYWFCKIV-LBPRGKRZSA-N 1 2 288.307 0.733 50 0 CCAALO NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1 ZINC000001678299 347959699 /nfs/dbraw/zinc/95/96/99/347959699.db2.gz YLVGCKUYWFCKIV-LBPRGKRZSA-N 1 2 288.307 0.733 50 0 CCAALO Cn1ncc2c1nc[nH+]c2NCC(=O)N1CCCC1 ZINC000014333073 348035839 /nfs/dbraw/zinc/03/58/39/348035839.db2.gz FFXXZEKJADPRHN-UHFFFAOYSA-N 1 2 260.301 0.398 50 0 CCAALO Cc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000019286412 348058731 /nfs/dbraw/zinc/05/87/31/348058731.db2.gz MLSGMPUVRSQCIN-UHFFFAOYSA-N 1 2 298.408 0.996 50 0 CCAALO CC[C@@](C)(CNC(=O)c1nccnc1N)[NH+]1CCOCC1 ZINC000031926406 348128519 /nfs/dbraw/zinc/12/85/19/348128519.db2.gz BSBLWJYVLPALBD-AWEZNQCLSA-N 1 2 293.371 0.290 50 0 CCAALO [NH3+][C@@H](CO)c1nc(C(=O)NCc2ccccc2)co1 ZINC000043217097 348306148 /nfs/dbraw/zinc/30/61/48/348306148.db2.gz CHSMYMVQGPMFAY-JTQLQIEISA-N 1 2 261.281 0.597 50 0 biogenic,in-vitro CCAALO Cc1cc(CN(C)C(=O)N[C@H](C)C[NH+]2CCOCC2)no1 ZINC000044969840 348331373 /nfs/dbraw/zinc/33/13/73/348331373.db2.gz YRLUDBSMDQTKGJ-LLVKDONJSA-N 1 2 296.371 0.845 50 0 CCAALO CCOc1ncccc1C(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000060531508 348646052 /nfs/dbraw/zinc/64/60/52/348646052.db2.gz FGBATMDDSMYHFK-LBPRGKRZSA-N 1 2 293.367 0.931 50 0 CCAALO CCC(C)(C)NC(=O)C[N@H+](C)CC(=O)NC1CC1 ZINC000058283249 348624485 /nfs/dbraw/zinc/62/44/85/348624485.db2.gz KLGJQTJYDPLVSG-UHFFFAOYSA-N 1 2 255.362 0.502 50 0 CCAALO CCC(C)(C)NC(=O)C[N@@H+](C)CC(=O)NC1CC1 ZINC000058283249 348624490 /nfs/dbraw/zinc/62/44/90/348624490.db2.gz KLGJQTJYDPLVSG-UHFFFAOYSA-N 1 2 255.362 0.502 50 0 CCAALO O=C1OCC[C@H]1[NH+]1CCC(c2ccnn2CCO)CC1 ZINC000058296443 348624778 /nfs/dbraw/zinc/62/47/78/348624778.db2.gz GXBCDJHYRYQBMN-CYBMUJFWSA-N 1 2 279.340 0.370 50 0 CCAALO CN(Cc1cnn(C)c1)c1ncnc2c1C[N@H+](C)CC2 ZINC000065474342 348718246 /nfs/dbraw/zinc/71/82/46/348718246.db2.gz VTLBJFZLNRTNKV-UHFFFAOYSA-N 1 2 272.356 0.834 50 0 CCAALO CN(Cc1cnn(C)c1)c1ncnc2c1C[N@@H+](C)CC2 ZINC000065474342 348718250 /nfs/dbraw/zinc/71/82/50/348718250.db2.gz VTLBJFZLNRTNKV-UHFFFAOYSA-N 1 2 272.356 0.834 50 0 CCAALO CC(=O)NCC(=O)NCc1ccc(N2CCCCC2)[nH+]c1 ZINC000065612116 348724033 /nfs/dbraw/zinc/72/40/33/348724033.db2.gz NDWVGDKQTJOWGR-UHFFFAOYSA-N 1 2 290.367 0.824 50 0 CCAALO COC(=O)CN1CC[N@H+](Cc2ccccc2)[C@@H](C)C1=O ZINC000065370178 348711667 /nfs/dbraw/zinc/71/16/67/348711667.db2.gz CDNXSDKUMBDNKZ-LBPRGKRZSA-N 1 2 276.336 0.892 50 0 CCAALO COC(=O)CN1CC[N@@H+](Cc2ccccc2)[C@@H](C)C1=O ZINC000065370178 348711672 /nfs/dbraw/zinc/71/16/72/348711672.db2.gz CDNXSDKUMBDNKZ-LBPRGKRZSA-N 1 2 276.336 0.892 50 0 CCAALO CCOC(=O)C[N@@H+]1CCc2nc(C)n(C)c(=O)c2CC1 ZINC000065380849 348711818 /nfs/dbraw/zinc/71/18/18/348711818.db2.gz LYPAEBSDZBRQLI-UHFFFAOYSA-N 1 2 279.340 0.052 50 0 CCAALO CCOC(=O)C[N@H+]1CCc2nc(C)n(C)c(=O)c2CC1 ZINC000065380849 348711822 /nfs/dbraw/zinc/71/18/22/348711822.db2.gz LYPAEBSDZBRQLI-UHFFFAOYSA-N 1 2 279.340 0.052 50 0 CCAALO CNC(=O)[C@H](C)[N@H+](C)Cc1cnc(N2CCCC2)nc1 ZINC000067758338 348784123 /nfs/dbraw/zinc/78/41/23/348784123.db2.gz VBIABTGANAAVDG-NSHDSACASA-N 1 2 277.372 0.643 50 0 CCAALO CNC(=O)[C@H](C)[N@@H+](C)Cc1cnc(N2CCCC2)nc1 ZINC000067758338 348784126 /nfs/dbraw/zinc/78/41/26/348784126.db2.gz VBIABTGANAAVDG-NSHDSACASA-N 1 2 277.372 0.643 50 0 CCAALO C[C@@H](C(=O)NCCCn1ccccc1=O)n1cc[nH+]c1 ZINC000066959436 348763580 /nfs/dbraw/zinc/76/35/80/348763580.db2.gz TVFODPOFVKYAHF-LBPRGKRZSA-N 1 2 274.324 0.812 50 0 CCAALO Cn1ncc2c1nc[nH+]c2N1CCC[C@H]1Cn1cncn1 ZINC000069601524 348853977 /nfs/dbraw/zinc/85/39/77/348853977.db2.gz FMLPKAFODSHTNT-JTQLQIEISA-N 1 2 284.327 0.624 50 0 CCAALO O=S(=O)(CC[N@H+]1CCC[C@H]1CO)c1ccccc1 ZINC000069665938 348857344 /nfs/dbraw/zinc/85/73/44/348857344.db2.gz MEPKYPRIHPXIFJ-LBPRGKRZSA-N 1 2 269.366 0.917 50 0 CCAALO O=S(=O)(CC[N@@H+]1CCC[C@H]1CO)c1ccccc1 ZINC000069665938 348857346 /nfs/dbraw/zinc/85/73/46/348857346.db2.gz MEPKYPRIHPXIFJ-LBPRGKRZSA-N 1 2 269.366 0.917 50 0 CCAALO O=C(C[N@@H+]1CCC[C@H]1Cn1cncn1)Nc1nncs1 ZINC000069701232 348858447 /nfs/dbraw/zinc/85/84/47/348858447.db2.gz BCUHMWIRTOLXLN-VIFPVBQESA-N 1 2 293.356 0.233 50 0 CCAALO O=C(C[N@H+]1CCC[C@H]1Cn1cncn1)Nc1nncs1 ZINC000069701232 348858450 /nfs/dbraw/zinc/85/84/50/348858450.db2.gz BCUHMWIRTOLXLN-VIFPVBQESA-N 1 2 293.356 0.233 50 0 CCAALO Cn1nc(C(=O)NCCn2cc[nH+]c2)c2ccccc2c1=O ZINC000070752519 348895779 /nfs/dbraw/zinc/89/57/79/348895779.db2.gz SQJBPMPDXOGJMI-UHFFFAOYSA-N 1 2 297.318 0.560 50 0 CCAALO CCc1nnsc1C(=O)N1CC[NH+](C[C@H](C)O)CC1 ZINC000075602854 349041027 /nfs/dbraw/zinc/04/10/27/349041027.db2.gz DZGLQXVCQHNATK-VIFPVBQESA-N 1 2 284.385 0.239 50 0 CCAALO Cc1nnc([C@@H]2C[N@H+](C[C@@H]3CCCO3)CCO2)[nH]1 ZINC000076048930 349065071 /nfs/dbraw/zinc/06/50/71/349065071.db2.gz NJGDWCFDZGYVJW-QWRGUYRKSA-N 1 2 252.318 0.665 50 0 CCAALO Cc1nnc([C@@H]2C[N@@H+](C[C@@H]3CCCO3)CCO2)[nH]1 ZINC000076048930 349065075 /nfs/dbraw/zinc/06/50/75/349065075.db2.gz NJGDWCFDZGYVJW-QWRGUYRKSA-N 1 2 252.318 0.665 50 0 CCAALO C[C@H](NC(=O)Cn1cnnn1)c1cccc(-n2cc[nH+]c2)c1 ZINC000076067563 349068293 /nfs/dbraw/zinc/06/82/93/349068293.db2.gz ZFRQLCGXZRHBBZ-NSHDSACASA-N 1 2 297.322 0.736 50 0 CCAALO C[C@@H](CNC(=O)c1nccnc1N)Cn1cc[nH+]c1 ZINC000081800160 349283736 /nfs/dbraw/zinc/28/37/36/349283736.db2.gz RFGJQMDKXYUKTP-VIFPVBQESA-N 1 2 260.301 0.321 50 0 CCAALO C[C@H](Cn1cccn1)NC(=O)NC[C@@H](C)[NH+]1CCOCC1 ZINC000089900888 349411108 /nfs/dbraw/zinc/41/11/08/349411108.db2.gz MKJKICZQKHKMIK-CHWSQXEVSA-N 1 2 295.387 0.292 50 0 CCAALO C[C@@H](NC(=O)N[C@@H](C)Cn1cc[nH+]c1)c1nncn1C ZINC000089904423 349412224 /nfs/dbraw/zinc/41/22/24/349412224.db2.gz WJJLDQAASMNAFE-VHSXEESVSA-N 1 2 277.332 0.461 50 0 CCAALO C[C@@H]([NH3+])c1ccc(S(=O)(=O)Nc2nnn(C)n2)cc1 ZINC000127383846 350167639 /nfs/dbraw/zinc/16/76/39/350167639.db2.gz RJIATGDSRLTEKF-SSDOTTSWSA-N 1 2 282.329 0.031 50 0 CCAALO COCC(=O)N[C@H]1C[N@H+](Cc2nc(C)no2)C[C@@H]1C1CC1 ZINC000091325679 180135255 /nfs/dbraw/zinc/13/52/55/180135255.db2.gz PHBUGLVRLRRGTN-NEPJUHHUSA-N 1 2 294.355 0.351 50 0 CCAALO COCC(=O)N[C@H]1C[N@@H+](Cc2nc(C)no2)C[C@@H]1C1CC1 ZINC000091325679 180135257 /nfs/dbraw/zinc/13/52/57/180135257.db2.gz PHBUGLVRLRRGTN-NEPJUHHUSA-N 1 2 294.355 0.351 50 0 CCAALO O=C(Nc1c[nH+]c2n1CCCC2)c1c[nH]c(=O)cc1O ZINC000067934408 304012362 /nfs/dbraw/zinc/01/23/62/304012362.db2.gz FKICEQWBTQYZJJ-UHFFFAOYSA-N 1 2 274.280 0.866 50 0 CCAALO CCn1cc[nH+]c1[C@@H]1CCCN(C(=O)Cn2cnnn2)C1 ZINC000091645512 180214955 /nfs/dbraw/zinc/21/49/55/180214955.db2.gz UENOXPXIBSPMBG-LLVKDONJSA-N 1 2 289.343 0.296 50 0 CCAALO Cc1nc(N2C[C@@H](CO)[C@H](CO)C2)c(C)c(C)[nH+]1 ZINC000091664521 180221070 /nfs/dbraw/zinc/22/10/70/180221070.db2.gz LHRLOBWXJDJQQI-RYUDHWBXSA-N 1 2 251.330 0.439 50 0 CCAALO Cn1cnn(-c2ccc(NCc3[nH]cc[nH+]3)cc2)c1=O ZINC000092440662 180385655 /nfs/dbraw/zinc/38/56/55/180385655.db2.gz WHCNZPVGVZNBJS-UHFFFAOYSA-N 1 2 270.296 0.906 50 0 CCAALO COC(=O)[C@H]1C[C@H](O)C[N@@H+]1CCc1ccc2c(c1)CCO2 ZINC000169033959 350835381 /nfs/dbraw/zinc/83/53/81/350835381.db2.gz XWYBBXPGZSDFRJ-UONOGXRCSA-N 1 2 291.347 0.772 50 0 CCAALO COC(=O)[C@H]1C[C@H](O)C[N@H+]1CCc1ccc2c(c1)CCO2 ZINC000169033959 350835384 /nfs/dbraw/zinc/83/53/84/350835384.db2.gz XWYBBXPGZSDFRJ-UONOGXRCSA-N 1 2 291.347 0.772 50 0 CCAALO Cn1cc([C@H]2CSCC[N@@H+]2CC(=O)NC2CC2)cn1 ZINC000170612053 350848610 /nfs/dbraw/zinc/84/86/10/350848610.db2.gz JBMOHQFEAKMUJG-GFCCVEGCSA-N 1 2 280.397 0.789 50 0 CCAALO Cn1cc([C@H]2CSCC[N@H+]2CC(=O)NC2CC2)cn1 ZINC000170612053 350848612 /nfs/dbraw/zinc/84/86/12/350848612.db2.gz JBMOHQFEAKMUJG-GFCCVEGCSA-N 1 2 280.397 0.789 50 0 CCAALO O=C(Cn1ncccc1=O)N[C@H]1CCN(c2cccc[nH+]2)C1 ZINC000206828729 351925929 /nfs/dbraw/zinc/92/59/29/351925929.db2.gz UPOSEXUSVUAYIY-LBPRGKRZSA-N 1 2 299.334 0.033 50 0 CCAALO CNC(=O)[C@H]1CCCC[N@@H+]1Cc1cnc(COC)nc1 ZINC000215389913 351935726 /nfs/dbraw/zinc/93/57/26/351935726.db2.gz BVXXWCKOHVDSPO-GFCCVEGCSA-N 1 2 278.356 0.724 50 0 CCAALO CNC(=O)[C@H]1CCCC[N@H+]1Cc1cnc(COC)nc1 ZINC000215389913 351935728 /nfs/dbraw/zinc/93/57/28/351935728.db2.gz BVXXWCKOHVDSPO-GFCCVEGCSA-N 1 2 278.356 0.724 50 0 CCAALO CCn1ncnc1C[N@@H+]1CCCO[C@H](Cn2cccn2)C1 ZINC000215584332 351937137 /nfs/dbraw/zinc/93/71/37/351937137.db2.gz JNTRMSHODGGLGB-ZDUSSCGKSA-N 1 2 290.371 0.786 50 0 CCAALO CCn1ncnc1C[N@H+]1CCCO[C@H](Cn2cccn2)C1 ZINC000215584332 351937138 /nfs/dbraw/zinc/93/71/38/351937138.db2.gz JNTRMSHODGGLGB-ZDUSSCGKSA-N 1 2 290.371 0.786 50 0 CCAALO O=C(CCN1CCCCCC1=O)NCc1[nH]cc[nH+]1 ZINC000216300390 351940800 /nfs/dbraw/zinc/94/08/00/351940800.db2.gz SIAVRPYEFWDYOR-UHFFFAOYSA-N 1 2 264.329 0.819 50 0 CCAALO CC1(C)CN(c2ncnc(N)c2Cl)CC[N@@H+]1CCO ZINC000225488658 352007007 /nfs/dbraw/zinc/00/70/07/352007007.db2.gz VQMPIDGVKXDOMH-UHFFFAOYSA-N 1 2 285.779 0.605 50 0 CCAALO CC1(C)CN(c2ncnc(N)c2Cl)CC[N@H+]1CCO ZINC000225488658 352007008 /nfs/dbraw/zinc/00/70/08/352007008.db2.gz VQMPIDGVKXDOMH-UHFFFAOYSA-N 1 2 285.779 0.605 50 0 CCAALO Cc1nc(NCCc2ncnn2C)cc(C2CC(O)C2)[nH+]1 ZINC000219717099 351969231 /nfs/dbraw/zinc/96/92/31/351969231.db2.gz BLSZNJHQDUZCBP-UHFFFAOYSA-N 1 2 288.355 0.806 50 0 CCAALO Cc1cccn2c(CC(=O)N[C@@H]3COCC[C@H]3O)c[nH+]c12 ZINC000223492569 351987570 /nfs/dbraw/zinc/98/75/70/351987570.db2.gz HXSJPBKNVVFBTD-CHWSQXEVSA-N 1 2 289.335 0.451 50 0 CCAALO C[C@@H](Cn1cncn1)NC(=O)C[N@H+](C)Cc1ccncc1 ZINC000223718190 351989292 /nfs/dbraw/zinc/98/92/92/351989292.db2.gz YLGQDAWQNNZZJT-LBPRGKRZSA-N 1 2 288.355 0.310 50 0 CCAALO C[C@@H](Cn1cncn1)NC(=O)C[N@@H+](C)Cc1ccncc1 ZINC000223718190 351989294 /nfs/dbraw/zinc/98/92/94/351989294.db2.gz YLGQDAWQNNZZJT-LBPRGKRZSA-N 1 2 288.355 0.310 50 0 CCAALO Nc1[nH+]cccc1CNC(=O)c1nc2ccccc2[nH]c1=O ZINC000223921293 351992603 /nfs/dbraw/zinc/99/26/03/351992603.db2.gz RPHFERYWAFLSRQ-UHFFFAOYSA-N 1 2 295.302 0.830 50 0 CCAALO O=C(NCCN1CCCC1=O)c1ccc2[nH+]ccn2c1 ZINC000244817050 352314802 /nfs/dbraw/zinc/31/48/02/352314802.db2.gz STOZCSVOANGLBI-UHFFFAOYSA-N 1 2 272.308 0.687 50 0 CCAALO COCCN1CCC[N@H+](C[C@@](C)(O)C(F)(F)F)CC1=O ZINC000253396755 352532383 /nfs/dbraw/zinc/53/23/83/352532383.db2.gz NYKQWCLPILPBGL-LLVKDONJSA-N 1 2 298.305 0.480 50 0 CCAALO COCCN1CCC[N@@H+](C[C@@](C)(O)C(F)(F)F)CC1=O ZINC000253396755 352532386 /nfs/dbraw/zinc/53/23/86/352532386.db2.gz NYKQWCLPILPBGL-LLVKDONJSA-N 1 2 298.305 0.480 50 0 CCAALO Cc1nc2c(c(=O)n1C)C[N@H+]([C@H](C)C(=O)NCC(C)C)C2 ZINC000299781161 354051633 /nfs/dbraw/zinc/05/16/33/354051633.db2.gz DFIUUNPURBKHSS-SNVBAGLBSA-N 1 2 292.383 0.565 50 0 CCAALO Cc1nc2c(c(=O)n1C)C[N@@H+]([C@H](C)C(=O)NCC(C)C)C2 ZINC000299781161 354051636 /nfs/dbraw/zinc/05/16/36/354051636.db2.gz DFIUUNPURBKHSS-SNVBAGLBSA-N 1 2 292.383 0.565 50 0 CCAALO COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(C)cc2)C[NH2+]1 ZINC000299794035 354053582 /nfs/dbraw/zinc/05/35/82/354053582.db2.gz JMPBAPQJBNCNAM-RYUDHWBXSA-N 1 2 262.309 0.628 50 0 CCAALO CNS(=O)(=O)C[C@H]1CCC[N@@H+]1Cc1nccs1 ZINC000332673081 354717212 /nfs/dbraw/zinc/71/72/12/354717212.db2.gz REKARGBHCVJFFZ-SECBINFHSA-N 1 2 275.399 0.657 50 0 CCAALO CNS(=O)(=O)C[C@H]1CCC[N@H+]1Cc1nccs1 ZINC000332673081 354717216 /nfs/dbraw/zinc/71/72/16/354717216.db2.gz REKARGBHCVJFFZ-SECBINFHSA-N 1 2 275.399 0.657 50 0 CCAALO C[N@@H+]1CCc2nc3sc(C(N)=O)c(N)c3cc2C1 ZINC000020026620 283177940 /nfs/dbraw/zinc/17/79/40/283177940.db2.gz KVGDNMYRQWQILB-UHFFFAOYSA-N 1 2 262.338 0.965 50 0 CCAALO C[N@H+]1CCc2nc3sc(C(N)=O)c(N)c3cc2C1 ZINC000020026620 283177943 /nfs/dbraw/zinc/17/79/43/283177943.db2.gz KVGDNMYRQWQILB-UHFFFAOYSA-N 1 2 262.338 0.965 50 0 CCAALO Cc1[nH]c2ccc(CC(=O)N3CCCNC(=O)C3)cc2[nH+]1 ZINC000584888430 359228421 /nfs/dbraw/zinc/22/84/21/359228421.db2.gz NQBDTDMGALTSLG-UHFFFAOYSA-N 1 2 286.335 0.762 50 0 CCAALO Cc1[nH]c2cc(CC(=O)N3CCCNC(=O)C3)ccc2[nH+]1 ZINC000584888430 359228425 /nfs/dbraw/zinc/22/84/25/359228425.db2.gz NQBDTDMGALTSLG-UHFFFAOYSA-N 1 2 286.335 0.762 50 0 CCAALO C[C@@H]1CCCC[N@@H+]1Cc1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000008469583 296314344 /nfs/dbraw/zinc/31/43/44/296314344.db2.gz SPDOOKVSZUQHGN-SECBINFHSA-N 1 2 291.355 0.335 50 0 CCAALO C[C@@H]1CCCC[N@H+]1Cc1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000008469583 296314346 /nfs/dbraw/zinc/31/43/46/296314346.db2.gz SPDOOKVSZUQHGN-SECBINFHSA-N 1 2 291.355 0.335 50 0 CCAALO COc1ccc(CN(C)[C@@H](C)C[NH+]2CCOCC2)nn1 ZINC000282498479 388754323 /nfs/dbraw/zinc/75/43/23/388754323.db2.gz NEBKMUUPBYYUHH-LBPRGKRZSA-N 1 2 280.372 0.638 50 0 CCAALO O=C(C[C@@H]1[NH2+]CCNC1=O)Nc1cccc(F)c1 ZINC000009698277 388766532 /nfs/dbraw/zinc/76/65/32/388766532.db2.gz SNCPIVIYQHIHFH-JTQLQIEISA-N 1 2 251.261 0.242 50 0 CCAALO C[C@@H](C(=O)NC(=O)NC1CC1)[N@@H+]1CCO[C@H](C)C1 ZINC000012344613 388780833 /nfs/dbraw/zinc/78/08/33/388780833.db2.gz DBHCSKNRNVKDFY-BDAKNGLRSA-N 1 2 255.318 0.084 50 0 CCAALO C[C@@H](C(=O)NC(=O)NC1CC1)[N@H+]1CCO[C@H](C)C1 ZINC000012344613 388780835 /nfs/dbraw/zinc/78/08/35/388780835.db2.gz DBHCSKNRNVKDFY-BDAKNGLRSA-N 1 2 255.318 0.084 50 0 CCAALO O=C(NCCCn1cc[nH+]c1)C(=O)Nc1nccs1 ZINC000012436697 388784613 /nfs/dbraw/zinc/78/46/13/388784613.db2.gz QUFVSXFMIQYLEU-UHFFFAOYSA-N 1 2 279.325 0.485 50 0 CCAALO c1c(CNc2ccc3nnnn3n2)[nH+]c2ccccn12 ZINC000012531898 388785795 /nfs/dbraw/zinc/78/57/95/388785795.db2.gz IJCYWOMKOMQXMT-UHFFFAOYSA-N 1 2 266.268 0.779 50 0 CCAALO COc1ncccc1NC(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000048253673 388889004 /nfs/dbraw/zinc/88/90/04/388889004.db2.gz YHMHRWWJVLOWPT-NSHDSACASA-N 1 2 294.355 0.932 50 0 CCAALO C[C@@H](Cn1ccnc1)NC(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000049153407 388917009 /nfs/dbraw/zinc/91/70/09/388917009.db2.gz OCHKZEJMSQEFNV-RYUDHWBXSA-N 1 2 276.344 0.856 50 0 CCAALO CCCn1nnnc1C[N@@H+]1CCC[C@H](COC)C1 ZINC000079091037 388993700 /nfs/dbraw/zinc/99/37/00/388993700.db2.gz WDXKYYMFZKEYIS-NSHDSACASA-N 1 2 253.350 0.942 50 0 CCAALO CCCn1nnnc1C[N@H+]1CCC[C@H](COC)C1 ZINC000079091037 388993702 /nfs/dbraw/zinc/99/37/02/388993702.db2.gz WDXKYYMFZKEYIS-NSHDSACASA-N 1 2 253.350 0.942 50 0 CCAALO CCCn1nnnc1C[N@@H+]1CCC[C@@H](COC)C1 ZINC000079091044 388993777 /nfs/dbraw/zinc/99/37/77/388993777.db2.gz WDXKYYMFZKEYIS-LLVKDONJSA-N 1 2 253.350 0.942 50 0 CCAALO CCCn1nnnc1C[N@H+]1CCC[C@@H](COC)C1 ZINC000079091044 388993781 /nfs/dbraw/zinc/99/37/81/388993781.db2.gz WDXKYYMFZKEYIS-LLVKDONJSA-N 1 2 253.350 0.942 50 0 CCAALO NC(=O)[C@H]1C[N@H+](Cc2ccc3ccccc3n2)CCO1 ZINC000096412949 389060305 /nfs/dbraw/zinc/06/03/05/389060305.db2.gz KOMWVXXJFNEWAZ-CQSZACIVSA-N 1 2 271.320 0.921 50 0 CCAALO NC(=O)[C@H]1C[N@@H+](Cc2ccc3ccccc3n2)CCO1 ZINC000096412949 389060308 /nfs/dbraw/zinc/06/03/08/389060308.db2.gz KOMWVXXJFNEWAZ-CQSZACIVSA-N 1 2 271.320 0.921 50 0 CCAALO O=S(=O)(CCCF)N1CC[NH+](C[C@H](O)C2CC2)CC1 ZINC000095972886 389043881 /nfs/dbraw/zinc/04/38/81/389043881.db2.gz IZHPKDYIJSZBRK-LBPRGKRZSA-N 1 2 294.392 0.064 50 0 CCAALO C[C@@H](CS(C)(=O)=O)N(Cc1[nH+]ccn1C)C1CC1 ZINC000113260680 389129386 /nfs/dbraw/zinc/12/93/86/389129386.db2.gz UMWDDWPPPDNHFJ-JTQLQIEISA-N 1 2 271.386 0.818 50 0 CCAALO COC(=O)c1cc(C[N@@H+]2CCn3ncnc3C2)c[nH]1 ZINC000351914853 389713893 /nfs/dbraw/zinc/71/38/93/389713893.db2.gz FZRZTLLAMSICGY-UHFFFAOYSA-N 1 2 261.285 0.409 50 0 CCAALO COC(=O)c1cc(C[N@H+]2CCn3ncnc3C2)c[nH]1 ZINC000351914853 389713895 /nfs/dbraw/zinc/71/38/95/389713895.db2.gz FZRZTLLAMSICGY-UHFFFAOYSA-N 1 2 261.285 0.409 50 0 CCAALO Cc1[nH]nc2c1CN(C(=O)[C@@H](C)N1CC[NH+](C)CC1)CC2 ZINC000426494455 389669002 /nfs/dbraw/zinc/66/90/02/389669002.db2.gz WMCDKRDNIFGXNI-GFCCVEGCSA-N 1 2 291.399 0.239 50 0 CCAALO Cc1cc(=O)c(C(=O)N[C@H](C)C[NH+]2CCOCC2)cn1C ZINC000426658482 389676325 /nfs/dbraw/zinc/67/63/25/389676325.db2.gz SNUJCEQKCXUMOH-LLVKDONJSA-N 1 2 293.367 0.144 50 0 CCAALO CCC1(CNS(=O)(=O)CCn2cc[nH+]c2)CC1 ZINC000585115666 390357251 /nfs/dbraw/zinc/35/72/51/390357251.db2.gz MRZFCOCVNZXISC-UHFFFAOYSA-N 1 2 257.359 0.993 50 0 CCAALO C[C@@H]1CN(c2cc(N3CCOCC3)nc[nH+]2)CC[C@]1(C)O ZINC000091872483 135073938 /nfs/dbraw/zinc/07/39/38/135073938.db2.gz AALVMEVWDYUGJQ-DOMZBBRYSA-N 1 2 292.383 0.910 50 0 CCAALO C[C@@H]1CN(c2cc(N3CCOCC3)[nH+]cn2)CC[C@]1(C)O ZINC000091872483 135073940 /nfs/dbraw/zinc/07/39/40/135073940.db2.gz AALVMEVWDYUGJQ-DOMZBBRYSA-N 1 2 292.383 0.910 50 0 CCAALO CO[C@H]1C[C@@H]([N@H+](C)Cc2n[nH]c(=O)[nH]2)C12CCC2 ZINC000650185950 397703130 /nfs/dbraw/zinc/70/31/30/397703130.db2.gz WIQKWJOXFJNSLC-BDAKNGLRSA-N 1 2 252.318 0.900 50 0 CCAALO CO[C@H]1C[C@@H]([N@@H+](C)Cc2n[nH]c(=O)[nH]2)C12CCC2 ZINC000650185950 397703132 /nfs/dbraw/zinc/70/31/32/397703132.db2.gz WIQKWJOXFJNSLC-BDAKNGLRSA-N 1 2 252.318 0.900 50 0 CCAALO O[C@@]12C[C@@H]([C@H]3CO[C@@H]1O3)n1c3ccccc3[nH+]c1N2 ZINC000014919847 296576636 /nfs/dbraw/zinc/57/66/36/296576636.db2.gz QGHPNPRMVWMCGJ-WGBDABJCSA-N 1 2 259.265 0.837 50 0 CCAALO CN(C)S(=O)(=O)c1ccc(C[N@@H+]2CCC[C@H](O)C2)o1 ZINC000047331159 411646908 /nfs/dbraw/zinc/64/69/08/411646908.db2.gz CVNJMZXZGVIWNL-JTQLQIEISA-N 1 2 288.369 0.487 50 0 CCAALO CN(C)S(=O)(=O)c1ccc(C[N@H+]2CCC[C@H](O)C2)o1 ZINC000047331159 411646911 /nfs/dbraw/zinc/64/69/11/411646911.db2.gz CVNJMZXZGVIWNL-JTQLQIEISA-N 1 2 288.369 0.487 50 0 CCAALO CCCn1cc2[nH]c(N3CCOCC3)[nH+]cc-2c1=O ZINC000046087985 411639114 /nfs/dbraw/zinc/63/91/14/411639114.db2.gz CIYRNYQAZJYRHY-UHFFFAOYSA-N 1 2 262.313 0.679 50 0 CCAALO CC(C)C(=O)NCCNC(=O)NCCCn1cc[nH+]c1 ZINC000047597334 411648341 /nfs/dbraw/zinc/64/83/41/411648341.db2.gz ZUWHNRLINXFBJX-UHFFFAOYSA-N 1 2 281.360 0.345 50 0 CCAALO CN(C)c1cc(CNC(=O)NC[C@H]2CCOC2)cc[nH+]1 ZINC000048345011 411656638 /nfs/dbraw/zinc/65/66/38/411656638.db2.gz ZFDIJIVDYPTATJ-GFCCVEGCSA-N 1 2 278.356 0.983 50 0 CCAALO C[NH+]1CCN(C(=O)[C@@H]2CC(c3ccccc3O)=NO2)CC1 ZINC000020220091 171082205 /nfs/dbraw/zinc/08/22/05/171082205.db2.gz XHCHTYIGXHTGNS-AWEZNQCLSA-N 1 2 289.335 0.659 50 0 CCAALO O=C(NCC[NH+]1CCOCC1)c1ccccc1F ZINC000020494721 171226823 /nfs/dbraw/zinc/22/68/23/171226823.db2.gz HYFILUZKXGKHRG-UHFFFAOYSA-N 1 2 252.289 0.888 50 0 CCAALO Cn1nc(C(=O)NCc2cn3ccccc3[nH+]2)ccc1=O ZINC000020598653 171266199 /nfs/dbraw/zinc/26/61/99/171266199.db2.gz VAGOBLSZWMQOCZ-UHFFFAOYSA-N 1 2 283.291 0.358 50 0 CCAALO CN(C)c1[nH+]cccc1CNC(=O)c1ccc(=O)[nH]c1 ZINC000032924801 171763320 /nfs/dbraw/zinc/76/33/20/171763320.db2.gz YSPIEWOERVMXHV-UHFFFAOYSA-N 1 2 272.308 0.766 50 0 CCAALO O=C([C@@H]1Cc2ccccc2S1)N1CC[NH+](CCO)CC1 ZINC000035186867 172041389 /nfs/dbraw/zinc/04/13/89/172041389.db2.gz YHSBORHYXAXEJF-AWEZNQCLSA-N 1 2 292.404 0.840 50 0 CCAALO CN(C)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1 ZINC000039771369 174172357 /nfs/dbraw/zinc/17/23/57/174172357.db2.gz KSBYPAVDWSDDDU-UHFFFAOYSA-N 1 2 284.385 0.084 50 0 CCAALO Cn1c(C(=O)NCC[NH+]2CCOCC2)cc2occc21 ZINC000040285015 174219286 /nfs/dbraw/zinc/21/92/86/174219286.db2.gz UKIIEFIVPICVCL-UHFFFAOYSA-N 1 2 277.324 0.833 50 0 CCAALO Cc1cc(C(=O)NC[C@@H](C)[NH+]2CCOCC2)on1 ZINC000040509866 174303993 /nfs/dbraw/zinc/30/39/93/174303993.db2.gz LOUAVPFJUCIFEQ-SNVBAGLBSA-N 1 2 253.302 0.434 50 0 CCAALO CCN(CC)c1ccc(CNC(=O)[C@H]2CCC(=O)N2)c[nH+]1 ZINC000048285654 175425019 /nfs/dbraw/zinc/42/50/19/175425019.db2.gz QFHNULRHJJGQDE-GFCCVEGCSA-N 1 2 290.367 0.823 50 0 CCAALO Cc1ncc2c(n1)C[N@@H+](CC(=O)NC1CCOCC1)CC2 ZINC000069454083 175831439 /nfs/dbraw/zinc/83/14/39/175831439.db2.gz OUGFCWDBCIYREI-UHFFFAOYSA-N 1 2 290.367 0.438 50 0 CCAALO Cc1ncc2c(n1)C[N@H+](CC(=O)NC1CCOCC1)CC2 ZINC000069454083 175831440 /nfs/dbraw/zinc/83/14/40/175831440.db2.gz OUGFCWDBCIYREI-UHFFFAOYSA-N 1 2 290.367 0.438 50 0 CCAALO O=C(CN1CCCCCC1=O)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000072278582 176357208 /nfs/dbraw/zinc/35/72/08/176357208.db2.gz DQRRGZCYYSUPHW-GFCCVEGCSA-N 1 2 290.367 0.717 50 0 CCAALO Cc1nccc(C(=O)NCC(C)(C)[NH+]2CCOCC2)n1 ZINC000048708345 544433653 /nfs/dbraw/zinc/43/36/53/544433653.db2.gz UXWBBJFVZJZAML-UHFFFAOYSA-N 1 2 278.356 0.626 50 0 CCAALO CCC[NH+]1CCN(S(=O)(=O)C[C@@H]2CCCCO2)CC1 ZINC000084755331 544493356 /nfs/dbraw/zinc/49/33/56/544493356.db2.gz WOMICYWFBFXVAI-ZDUSSCGKSA-N 1 2 290.429 0.913 50 0 CCAALO CC(C)=CC[N@@H+]1CCNC(=O)[C@H]1CC(=O)N1CCCO1 ZINC000014977492 277324972 /nfs/dbraw/zinc/32/49/72/277324972.db2.gz XQTYQCJVIUIRRR-GFCCVEGCSA-N 1 2 281.356 0.307 50 0 CCAALO CC(C)=CC[N@H+]1CCNC(=O)[C@H]1CC(=O)N1CCCO1 ZINC000014977492 277324973 /nfs/dbraw/zinc/32/49/73/277324973.db2.gz XQTYQCJVIUIRRR-GFCCVEGCSA-N 1 2 281.356 0.307 50 0 CCAALO CC(C)(C)CC(=O)N1CCC[N@H+](CC(N)=O)CC1 ZINC000049348784 278304396 /nfs/dbraw/zinc/30/43/96/278304396.db2.gz LOZQFBXOPQJYND-UHFFFAOYSA-N 1 2 255.362 0.442 50 0 CCAALO CC(C)(C)CC(=O)N1CCC[N@@H+](CC(N)=O)CC1 ZINC000049348784 278304397 /nfs/dbraw/zinc/30/43/97/278304397.db2.gz LOZQFBXOPQJYND-UHFFFAOYSA-N 1 2 255.362 0.442 50 0 CCAALO COc1ccccc1[C@H](C)[N@H+](C)CCS(N)(=O)=O ZINC000069951683 295398396 /nfs/dbraw/zinc/39/83/96/295398396.db2.gz STLSGHMWPAUCJS-JTQLQIEISA-N 1 2 272.370 0.977 50 0 CCAALO COc1ccccc1[C@H](C)[N@@H+](C)CCS(N)(=O)=O ZINC000069951683 295398397 /nfs/dbraw/zinc/39/83/97/295398397.db2.gz STLSGHMWPAUCJS-JTQLQIEISA-N 1 2 272.370 0.977 50 0 CCAALO C[NH+]1CCC2(CC1)CN(C(=O)CCC(=O)[O-])CCC[N@@H+]2C ZINC000534582863 328312654 /nfs/dbraw/zinc/31/26/54/328312654.db2.gz FWEMSMPFRAEOMB-UHFFFAOYSA-N 1 2 297.399 0.480 50 0 CCAALO C[NH+]1CCC2(CC1)CN(C(=O)CCC(=O)[O-])CCC[N@H+]2C ZINC000534582863 328312655 /nfs/dbraw/zinc/31/26/55/328312655.db2.gz FWEMSMPFRAEOMB-UHFFFAOYSA-N 1 2 297.399 0.480 50 0 CCAALO CC[C@@H](CNC(=O)c1cncn1C)[NH+]1CCOCC1 ZINC000534634024 328332811 /nfs/dbraw/zinc/33/28/11/328332811.db2.gz WVRKPBGLVHPEBH-NSHDSACASA-N 1 2 266.345 0.261 50 0 CCAALO CC(C)Cn1c[nH+]cc1CNS(=O)(=O)N1CCCC1 ZINC000670450737 545235953 /nfs/dbraw/zinc/23/59/53/545235953.db2.gz IAHWZARNLLKESH-UHFFFAOYSA-N 1 2 286.401 0.969 50 0 CCAALO Cn1ccc(NC(=O)C[N@@H+]2CCC[C@H](c3cc[nH]n3)C2)n1 ZINC000670467464 545236879 /nfs/dbraw/zinc/23/68/79/545236879.db2.gz PGMXMJBKQQLJPX-NSHDSACASA-N 1 2 288.355 0.961 50 0 CCAALO Cn1ccc(NC(=O)C[N@H+]2CCC[C@H](c3cc[nH]n3)C2)n1 ZINC000670467464 545236880 /nfs/dbraw/zinc/23/68/80/545236880.db2.gz PGMXMJBKQQLJPX-NSHDSACASA-N 1 2 288.355 0.961 50 0 CCAALO O=C(C[N@H+]1CC[C@H](O)[C@@H](O)C1)NC1CCCCCC1 ZINC000670470033 545237251 /nfs/dbraw/zinc/23/72/51/545237251.db2.gz ISKMDDNGKGBUQJ-STQMWFEESA-N 1 2 270.373 0.253 50 0 CCAALO O=C(C[N@@H+]1CC[C@H](O)[C@@H](O)C1)NC1CCCCCC1 ZINC000670470033 545237252 /nfs/dbraw/zinc/23/72/52/545237252.db2.gz ISKMDDNGKGBUQJ-STQMWFEESA-N 1 2 270.373 0.253 50 0 CCAALO CCn1ncnc1C[NH2+]CCN1CCCC[C@H]1CO ZINC000952972494 615736907 /nfs/dbraw/zinc/73/69/07/615736907.db2.gz UXPRFQBKJIHWME-LBPRGKRZSA-N 1 2 267.377 0.234 50 0 CCAALO Cc1cccn2c(CC(=O)N3C[C@@H](O)[C@H](F)C3)c[nH+]c12 ZINC000952871793 841577960 /nfs/dbraw/zinc/57/79/60/841577960.db2.gz BNHMDCFUQNAMTO-VXGBXAGGSA-N 1 2 277.299 0.726 50 0 CCAALO CCOC(=O)c1c[nH+]c(NN(C)C[C@H](C)O)nc1C ZINC000952883924 841589608 /nfs/dbraw/zinc/58/96/08/841589608.db2.gz ZMVRJWMTAXYGFE-QMMMGPOBSA-N 1 2 268.317 0.601 50 0 CCAALO CCOC(=O)c1cnc(NN(C)C[C@H](C)O)[nH+]c1C ZINC000952883924 841589613 /nfs/dbraw/zinc/58/96/13/841589613.db2.gz ZMVRJWMTAXYGFE-QMMMGPOBSA-N 1 2 268.317 0.601 50 0 CCAALO NC(=O)C[NH+]1CCN(c2cnc3ccccc3n2)CC1 ZINC000096714518 349622131 /nfs/dbraw/zinc/62/21/31/349622131.db2.gz AIZYWDNTMWBPPV-UHFFFAOYSA-N 1 2 271.324 0.237 50 0 CCAALO Cc1ocnc1C(=O)O[C@@H](C)C[NH+]1CCOCC1 ZINC000097107118 349628693 /nfs/dbraw/zinc/62/86/93/349628693.db2.gz NKBAWJRHXBDHOL-VIFPVBQESA-N 1 2 254.286 0.861 50 0 CCAALO COC(=O)[C@@H]1C[C@@H](O)C[N@@H+]1CCc1ccccc1F ZINC000097162668 349631224 /nfs/dbraw/zinc/63/12/24/349631224.db2.gz BZTLJTJKDZTANN-YPMHNXCESA-N 1 2 267.300 0.976 50 0 CCAALO COC(=O)[C@@H]1C[C@@H](O)C[N@H+]1CCc1ccccc1F ZINC000097162668 349631225 /nfs/dbraw/zinc/63/12/25/349631225.db2.gz BZTLJTJKDZTANN-YPMHNXCESA-N 1 2 267.300 0.976 50 0 CCAALO Cc1cc(C)n(CC(=O)N[C@H]2CCc3[nH+]ccn3C2)n1 ZINC000097197899 349632802 /nfs/dbraw/zinc/63/28/02/349632802.db2.gz TUSSVUXBSVAUJU-LBPRGKRZSA-N 1 2 273.340 0.828 50 0 CCAALO CCNS(=O)(=O)[C@@H]1CC[N@H+](Cc2cncs2)C1 ZINC000097235566 349635731 /nfs/dbraw/zinc/63/57/31/349635731.db2.gz GXZKDVUOEPCCHM-SNVBAGLBSA-N 1 2 275.399 0.657 50 0 CCAALO CCNS(=O)(=O)[C@@H]1CC[N@@H+](Cc2cncs2)C1 ZINC000097235566 349635736 /nfs/dbraw/zinc/63/57/36/349635736.db2.gz GXZKDVUOEPCCHM-SNVBAGLBSA-N 1 2 275.399 0.657 50 0 CCAALO OC[C@@H](O)C[NH+]1CC(Oc2cccc(Cl)c2)C1 ZINC000097360104 349638856 /nfs/dbraw/zinc/63/88/56/349638856.db2.gz VUAGRWOWLHRYTO-JTQLQIEISA-N 1 2 257.717 0.756 50 0 CCAALO Cn1nccc1NC(=O)N1CCC[C@H]1C[NH+]1CCOCC1 ZINC000125692568 187196471 /nfs/dbraw/zinc/19/64/71/187196471.db2.gz DCQFFCNRHREWQG-LBPRGKRZSA-N 1 2 293.371 0.749 50 0 CCAALO CN(C)c1nc(N2CCCCC2)nc(N(C)C)[nH+]1 ZINC000000609035 282313833 /nfs/dbraw/zinc/31/38/33/282313833.db2.gz YQJAHJMFUGYJOW-UHFFFAOYSA-N 1 2 250.350 0.994 50 0 CCAALO CN(C)c1nc(N(C)C)[nH+]c(N2CCCCC2)n1 ZINC000000609035 282313838 /nfs/dbraw/zinc/31/38/38/282313838.db2.gz YQJAHJMFUGYJOW-UHFFFAOYSA-N 1 2 250.350 0.994 50 0 CCAALO CC(=O)N(C)CC(=O)Nc1cnc(-n2cc[nH+]c2C)nc1 ZINC000085555568 179093342 /nfs/dbraw/zinc/09/33/42/179093342.db2.gz SYHUCJLEWKOOTD-UHFFFAOYSA-N 1 2 288.311 0.388 50 0 CCAALO O=C1C[C@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C(=O)N1 ZINC000004335168 347993373 /nfs/dbraw/zinc/99/33/73/347993373.db2.gz DKONCPVCBHSGAT-LBPRGKRZSA-N 1 2 277.299 0.363 50 0 CCAALO C[NH+]1CCN(C(=S)SCCN2CCCC2=O)CC1 ZINC000019536693 348064804 /nfs/dbraw/zinc/06/48/04/348064804.db2.gz ZKSNLCIEJJAFMB-UHFFFAOYSA-N 1 2 287.454 0.874 50 0 CCAALO COc1ccc(C[NH+]2CCN(S(C)(=O)=O)CC2)cc1 ZINC000019841843 348072101 /nfs/dbraw/zinc/07/21/01/348072101.db2.gz GHPJKBQAFYYQQK-UHFFFAOYSA-N 1 2 284.381 0.772 50 0 CCAALO CCN1C[C@@H](C[N@H+](C)CC(N)=O)Oc2ccccc21 ZINC000016423446 348046959 /nfs/dbraw/zinc/04/69/59/348046959.db2.gz HQSUJACXIGRXRX-LLVKDONJSA-N 1 2 263.341 0.691 50 0 CCAALO CCN1C[C@@H](C[N@@H+](C)CC(N)=O)Oc2ccccc21 ZINC000016423446 348046962 /nfs/dbraw/zinc/04/69/62/348046962.db2.gz HQSUJACXIGRXRX-LLVKDONJSA-N 1 2 263.341 0.691 50 0 CCAALO CC(=O)N1CCC[N@@H+]([C@H](C)C(=O)Nc2cc(C)on2)CC1 ZINC000016444352 348048471 /nfs/dbraw/zinc/04/84/71/348048471.db2.gz FYCOXTJPSFPANC-LLVKDONJSA-N 1 2 294.355 0.864 50 0 CCAALO CC(=O)N1CCC[N@H+]([C@H](C)C(=O)Nc2cc(C)on2)CC1 ZINC000016444352 348048473 /nfs/dbraw/zinc/04/84/73/348048473.db2.gz FYCOXTJPSFPANC-LLVKDONJSA-N 1 2 294.355 0.864 50 0 CCAALO C[C@@H]1C[N@H+](CCC(=O)Nc2sccc2C(N)=O)CCO1 ZINC000028894089 348109310 /nfs/dbraw/zinc/10/93/10/348109310.db2.gz SGGYHCNPRAAMPY-SECBINFHSA-N 1 2 297.380 0.896 50 0 CCAALO C[C@@H]1C[N@@H+](CCC(=O)Nc2sccc2C(N)=O)CCO1 ZINC000028894089 348109311 /nfs/dbraw/zinc/10/93/11/348109311.db2.gz SGGYHCNPRAAMPY-SECBINFHSA-N 1 2 297.380 0.896 50 0 CCAALO Cn1ncc2c1nc[nH+]c2N1CCC[C@H](C(N)=O)C1 ZINC000021998316 348081098 /nfs/dbraw/zinc/08/10/98/348081098.db2.gz CWNXHAZDVBGXES-QMMMGPOBSA-N 1 2 260.301 0.065 50 0 CCAALO O=C(NCc1nc[nH]n1)c1ccc(-n2cc[nH+]c2)nc1 ZINC000037920704 348219035 /nfs/dbraw/zinc/21/90/35/348219035.db2.gz ZKXNVIKDKRDSMH-UHFFFAOYSA-N 1 2 269.268 0.315 50 0 CCAALO C[C@H](CO)NC(=O)NCc1ccc[nH+]c1N(C)C ZINC000044953905 348330506 /nfs/dbraw/zinc/33/05/06/348330506.db2.gz MOOBQUBKBHQYKH-SECBINFHSA-N 1 2 252.318 0.328 50 0 CCAALO CCCn1[nH]ccc1=NC(=O)CN1CCn2cc[nH+]c2C1 ZINC000254737790 352539001 /nfs/dbraw/zinc/53/90/01/352539001.db2.gz PZYMATLUMCRESE-UHFFFAOYSA-N 1 2 288.355 0.366 50 0 CCAALO C[C@@H](c1ccc(F)cc1)N(C)C(=O)C[N@H+](C)CC(N)=O ZINC000051827453 348496743 /nfs/dbraw/zinc/49/67/43/348496743.db2.gz NFQHAKWDAYHJDC-JTQLQIEISA-N 1 2 281.331 0.762 50 0 CCAALO C[C@@H](c1ccc(F)cc1)N(C)C(=O)C[N@@H+](C)CC(N)=O ZINC000051827453 348496746 /nfs/dbraw/zinc/49/67/46/348496746.db2.gz NFQHAKWDAYHJDC-JTQLQIEISA-N 1 2 281.331 0.762 50 0 CCAALO C[NH+]1CCN(C(=O)c2cccnc2N2CCOCC2)CC1 ZINC000055527454 348579315 /nfs/dbraw/zinc/57/93/15/348579315.db2.gz KDBHNDCZKXZUEG-UHFFFAOYSA-N 1 2 290.367 0.306 50 0 CCAALO O=C(NCC[NH+]1CCOCC1)N1CCO[C@@H]2CCC[C@H]21 ZINC000054540310 348560225 /nfs/dbraw/zinc/56/02/25/348560225.db2.gz INJIKXMLVUJCTP-CHWSQXEVSA-N 1 2 283.372 0.282 50 0 CCAALO Cc1nn(C)c(N(C)C)c1C[NH2+]Cc1nncn1C ZINC000058404226 348626863 /nfs/dbraw/zinc/62/68/63/348626863.db2.gz RXWBICAOXXCNIZ-UHFFFAOYSA-N 1 2 263.349 0.213 50 0 CCAALO CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000065516983 348720421 /nfs/dbraw/zinc/72/04/21/348720421.db2.gz CCXQTLUVUKWQDH-NEPJUHHUSA-N 1 2 276.340 0.325 50 0 CCAALO Cn1cc[nH+]c1CCNC(=O)c1ccccc1-n1cnnn1 ZINC000065606264 348722859 /nfs/dbraw/zinc/72/28/59/348722859.db2.gz ADXQUSYTZOJKON-UHFFFAOYSA-N 1 2 297.322 0.368 50 0 CCAALO CCOc1nnc(CN2CC[NH+](CCO)CC2)s1 ZINC000063481993 348686791 /nfs/dbraw/zinc/68/67/91/348686791.db2.gz CHFNEBIPPQIWFJ-UHFFFAOYSA-N 1 2 272.374 0.047 50 0 CCAALO CC(C)[C@H]1C(=O)NCCN1C(=O)c1ccc2[nH+]ccn2c1 ZINC000068355360 348808385 /nfs/dbraw/zinc/80/83/85/348808385.db2.gz YOLSDIRLDMVTRR-ZDUSSCGKSA-N 1 2 286.335 0.931 50 0 CCAALO Cn1c[nH+]c2c1CCN(Cc1nnc(C3CC3)n1C)C2 ZINC000069600289 348854745 /nfs/dbraw/zinc/85/47/45/348854745.db2.gz WIWLUTHZOTWINR-UHFFFAOYSA-N 1 2 272.356 0.984 50 0 CCAALO Cc1cnn(C2C[NH+]([C@@H](C)C(=O)N3CCOCC3)C2)c1 ZINC000069661012 348857541 /nfs/dbraw/zinc/85/75/41/348857541.db2.gz CPELJIQDIMJHFY-LBPRGKRZSA-N 1 2 278.356 0.296 50 0 CCAALO COCCNC(=O)C[N@@H+]1CCC[C@H]1c1cnn(C)c1 ZINC000069703847 348858690 /nfs/dbraw/zinc/85/86/90/348858690.db2.gz JBYXIVQNSOPHBF-LBPRGKRZSA-N 1 2 266.345 0.320 50 0 CCAALO COCCNC(=O)C[N@H+]1CCC[C@H]1c1cnn(C)c1 ZINC000069703847 348858695 /nfs/dbraw/zinc/85/86/95/348858695.db2.gz JBYXIVQNSOPHBF-LBPRGKRZSA-N 1 2 266.345 0.320 50 0 CCAALO CCOC[C@@H](O)C[NH+]1CCN(C(=O)c2ccc(C)o2)CC1 ZINC000069810353 348862663 /nfs/dbraw/zinc/86/26/63/348862663.db2.gz JOAAIBSNSRWUST-ZDUSSCGKSA-N 1 2 296.367 0.743 50 0 CCAALO Cc1nc2n(n1)C[C@H]([NH2+][C@@H]1C[C@H](C)OC1=O)CC2 ZINC000070021054 348869859 /nfs/dbraw/zinc/86/98/59/348869859.db2.gz FGJQJQHHVRVXSQ-FXBDTBDDSA-N 1 2 250.302 0.195 50 0 CCAALO O=S(=O)(C[C@@H]1CCOC1)N1CCC[C@@H]1Cn1cc[nH+]c1 ZINC000076050122 349065370 /nfs/dbraw/zinc/06/53/70/349065370.db2.gz IRSMCIFKUXICDF-CHWSQXEVSA-N 1 2 299.396 0.714 50 0 CCAALO CCC[C@@]1(C)NC(=O)N(CCn2cc[nH+]c2)C1=O ZINC000089949851 349415809 /nfs/dbraw/zinc/41/58/09/349415809.db2.gz WSUSHSMYEZJMQV-GFCCVEGCSA-N 1 2 250.302 0.994 50 0 CCAALO Nc1nnc(CCNC(=O)c2ccc3[nH+]ccn3c2)s1 ZINC000091526385 180178988 /nfs/dbraw/zinc/17/89/88/180178988.db2.gz NCJJDURBNHUZCA-UHFFFAOYSA-N 1 2 288.336 0.741 50 0 CCAALO C[C@H](O)CNc1cc(N2CCC[C@H]2CO)nc[nH+]1 ZINC000107048245 186156302 /nfs/dbraw/zinc/15/63/02/186156302.db2.gz YQUBBKCXZYEYHZ-UWVGGRQHSA-N 1 2 252.318 0.230 50 0 CCAALO C[C@H](O)CNc1cc(N2CCC[C@H]2CO)[nH+]cn1 ZINC000107048245 186156303 /nfs/dbraw/zinc/15/63/03/186156303.db2.gz YQUBBKCXZYEYHZ-UWVGGRQHSA-N 1 2 252.318 0.230 50 0 CCAALO CN(CC[NH+]1CCOCC1)C(=O)C[C@@H]1CCCOC1 ZINC000193088803 351811026 /nfs/dbraw/zinc/81/10/26/351811026.db2.gz DUWHNOKKMWACBL-ZDUSSCGKSA-N 1 2 270.373 0.594 50 0 CCAALO O=C(C[N@@H+]1CCOc2ccccc2C1)N[C@H]1CCOC1 ZINC000215266314 351934805 /nfs/dbraw/zinc/93/48/05/351934805.db2.gz DJZAYYNFMLAAHY-ZDUSSCGKSA-N 1 2 276.336 0.786 50 0 CCAALO O=C(C[N@H+]1CCOc2ccccc2C1)N[C@H]1CCOC1 ZINC000215266314 351934809 /nfs/dbraw/zinc/93/48/09/351934809.db2.gz DJZAYYNFMLAAHY-ZDUSSCGKSA-N 1 2 276.336 0.786 50 0 CCAALO Cn1c[nH+]cc1CN1CCNC(=O)[C@@H]1Cc1ccccc1 ZINC000215569912 351936952 /nfs/dbraw/zinc/93/69/52/351936952.db2.gz RTHBAKOYWIKXSP-HNNXBMFYSA-N 1 2 284.363 0.963 50 0 CCAALO Cn1cc[nH+]c1CN(CCO)C(=O)CCc1ccncc1 ZINC000215587704 351937080 /nfs/dbraw/zinc/93/70/80/351937080.db2.gz RSWRDFKBMLFNHW-UHFFFAOYSA-N 1 2 288.351 0.769 50 0 CCAALO Cn1c2ccc(S(=O)(=O)Nc3c[nH+]c[nH]3)cc2oc1=O ZINC000225529965 352008196 /nfs/dbraw/zinc/00/81/96/352008196.db2.gz ZTIFBKOJYSZITC-UHFFFAOYSA-N 1 2 294.292 0.655 50 0 CCAALO CSCC[C@@H](O)C(=O)N(C)CCn1cc[nH+]c1 ZINC000219387277 351967671 /nfs/dbraw/zinc/96/76/71/351967671.db2.gz XQJBKFJLCDTSCE-SNVBAGLBSA-N 1 2 257.359 0.456 50 0 CCAALO CN(c1cc(N(C)[C@H]2CCOC2)nc[nH+]1)[C@@H]1CCOC1 ZINC000230225946 352107310 /nfs/dbraw/zinc/10/73/10/352107310.db2.gz ZJDGKEAEOUYBJZ-TXEJJXNPSA-N 1 2 278.356 0.927 50 0 CCAALO CN(c1cc(N(C)[C@H]2CCOC2)[nH+]cn1)[C@@H]1CCOC1 ZINC000230225946 352107312 /nfs/dbraw/zinc/10/73/12/352107312.db2.gz ZJDGKEAEOUYBJZ-TXEJJXNPSA-N 1 2 278.356 0.927 50 0 CCAALO CC(C)c1nc(CN2C[C@H](O)[C@@H]([NH+]3CCOCC3)C2)no1 ZINC000244678766 352310827 /nfs/dbraw/zinc/31/08/27/352310827.db2.gz IJRBFFXOGYIDOR-RYUDHWBXSA-N 1 2 296.371 0.070 50 0 CCAALO O[C@H]1C[C@@H](c2cc(NCC[NH+]3CCOCC3)ncn2)C1 ZINC000244873524 352314330 /nfs/dbraw/zinc/31/43/30/352314330.db2.gz WRQNVOSQHNCSKN-TXEJJXNPSA-N 1 2 278.356 0.459 50 0 CCAALO C[N@H+](C[C@H]1CCCN1c1cccnn1)[C@H]1CCOC1=O ZINC000248136325 352432700 /nfs/dbraw/zinc/43/27/00/352432700.db2.gz RVORIALHOBTNHJ-NEPJUHHUSA-N 1 2 276.340 0.693 50 0 CCAALO C[N@@H+](C[C@H]1CCCN1c1cccnn1)[C@H]1CCOC1=O ZINC000248136325 352432702 /nfs/dbraw/zinc/43/27/02/352432702.db2.gz RVORIALHOBTNHJ-NEPJUHHUSA-N 1 2 276.340 0.693 50 0 CCAALO COC[C@@H](c1ccccn1)[N@H+](C)CC(=O)N1CCOCC1 ZINC000252494387 352517445 /nfs/dbraw/zinc/51/74/45/352517445.db2.gz NUHXWUQORPRQBW-AWEZNQCLSA-N 1 2 293.367 0.560 50 0 CCAALO COC[C@@H](c1ccccn1)[N@@H+](C)CC(=O)N1CCOCC1 ZINC000252494387 352517449 /nfs/dbraw/zinc/51/74/49/352517449.db2.gz NUHXWUQORPRQBW-AWEZNQCLSA-N 1 2 293.367 0.560 50 0 CCAALO CC[C@@H]1C(=O)NCCN1c1nc(N)[nH+]c(C(C)(C)C)n1 ZINC000312391688 354207823 /nfs/dbraw/zinc/20/78/23/354207823.db2.gz 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/nfs/dbraw/zinc/37/47/59/202374759.db2.gz JJKFOEBNPFFFCY-DZGCQCFKSA-N 1 2 282.384 0.613 50 0 CCAALO C[C@@]1(O)CCN(C(=O)[C@@H]2COCC[N@H+]2C2CCCC2)C1 ZINC000329531460 202374762 /nfs/dbraw/zinc/37/47/62/202374762.db2.gz JJKFOEBNPFFFCY-DZGCQCFKSA-N 1 2 282.384 0.613 50 0 CCAALO O=C(c1cn[nH]c1)N1CCCC[C@@H]1C[NH+]1CCOCC1 ZINC000110958277 296281638 /nfs/dbraw/zinc/28/16/38/296281638.db2.gz KJZBIJDTSKEVID-CYBMUJFWSA-N 1 2 278.356 0.737 50 0 CCAALO C[C@@H](O)C(=O)N1CC[NH+](Cc2ccc3c[nH]nc3c2)CC1 ZINC000131639923 284807298 /nfs/dbraw/zinc/80/72/98/284807298.db2.gz WWTRHLSXDFFDJT-LLVKDONJSA-N 1 2 288.351 0.588 50 0 CCAALO COCCNC(=S)N1CC[NH+](Cc2ccco2)CC1 ZINC000002766659 388757001 /nfs/dbraw/zinc/75/70/01/388757001.db2.gz ITWRIZXKXAJKCZ-UHFFFAOYSA-N 1 2 283.397 0.918 50 0 CCAALO Cc1cccc(C)c1OC[C@H](O)C[N@@H+]1CCNC(=O)C1 ZINC000023389859 388804143 /nfs/dbraw/zinc/80/41/43/388804143.db2.gz AGHAEESCFPQRLW-CYBMUJFWSA-N 1 2 278.352 0.475 50 0 CCAALO Cc1cccc(C)c1OC[C@H](O)C[N@H+]1CCNC(=O)C1 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CC[C@@H](C)N(CCO)c1nc(N(C)C)nc(C)[nH+]1 ZINC000253427293 352535830 /nfs/dbraw/zinc/53/58/30/352535830.db2.gz POJFVDOUOYDNTH-SECBINFHSA-N 1 2 253.350 0.843 50 0 CCAALO O=C(C[C@@H]1[NH2+]CCNC1=O)Nc1ccc(OC(F)F)cc1 ZINC000004539081 347997308 /nfs/dbraw/zinc/99/73/08/347997308.db2.gz AIFVSVPCLDHRHG-JTQLQIEISA-N 1 2 299.277 0.705 50 0 CCAALO CS(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019597019 348065593 /nfs/dbraw/zinc/06/55/93/348065593.db2.gz CKKQEWFEZNDPLJ-UHFFFAOYSA-N 1 2 254.355 0.764 50 0 CCAALO COC(=O)[C@@H]1C[C@H](Oc2ccc(OC)cc2)C[NH2+]1 ZINC000014632562 348036516 /nfs/dbraw/zinc/03/65/16/348036516.db2.gz UTNKFZSBXBPHLM-RYUDHWBXSA-N 1 2 251.282 0.978 50 0 CCAALO C[N@H+](CC(=O)NCc1cccs1)CC(=O)NC1CC1 ZINC000016352587 348046381 /nfs/dbraw/zinc/04/63/81/348046381.db2.gz RDHTUUZILOXANR-UHFFFAOYSA-N 1 2 281.381 0.575 50 0 CCAALO C[N@@H+](CC(=O)NCc1cccs1)CC(=O)NC1CC1 ZINC000016352587 348046383 /nfs/dbraw/zinc/04/63/83/348046383.db2.gz RDHTUUZILOXANR-UHFFFAOYSA-N 1 2 281.381 0.575 50 0 CCAALO CS(=O)(=O)N1CC[NH+](C[C@@H](O)c2ccccc2)CC1 ZINC000016438945 348048445 /nfs/dbraw/zinc/04/84/45/348048445.db2.gz OXAKQEBEYSAOBA-CYBMUJFWSA-N 1 2 284.381 0.297 50 0 CCAALO COCCNC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000018172792 348056697 /nfs/dbraw/zinc/05/66/97/348056697.db2.gz UAGAISZOZWCQTB-UHFFFAOYSA-N 1 2 264.329 0.560 50 0 CCAALO NC(=O)[C@@H]1CN(C(=O)Cn2cc[nH+]c2)c2ccccc2O1 ZINC000029594459 348113248 /nfs/dbraw/zinc/11/32/48/348113248.db2.gz UZPWZAKZBYWXBY-LBPRGKRZSA-N 1 2 286.291 0.163 50 0 CCAALO C[C@@H](CNC(=O)NC1CCCC1)[NH+]1CCOCC1 ZINC000031052563 348122642 /nfs/dbraw/zinc/12/26/42/348122642.db2.gz GVNPWKMYOKIRRG-NSHDSACASA-N 1 2 255.362 0.949 50 0 CCAALO Cn1ncc2c1nc[nH+]c2N1CCC[C@@H](C(N)=O)C1 ZINC000021998311 348080953 /nfs/dbraw/zinc/08/09/53/348080953.db2.gz CWNXHAZDVBGXES-MRVPVSSYSA-N 1 2 260.301 0.065 50 0 CCAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1 ZINC000035048283 348154227 /nfs/dbraw/zinc/15/42/27/348154227.db2.gz ZASCAVMYQYEYON-UHFFFAOYSA-N 1 2 271.342 0.026 50 0 CCAALO CC(=O)N[C@@H](C(=O)N[C@H](C)Cn1cc[nH+]c1)C(C)C ZINC000042510869 348283306 /nfs/dbraw/zinc/28/33/06/348283306.db2.gz GIZHGWMJLCIIMM-ZYHUDNBSSA-N 1 2 266.345 0.549 50 0 CCAALO CCc1nnsc1C(=O)NCCn1cc[nH+]c1 ZINC000041979578 348263332 /nfs/dbraw/zinc/26/33/32/348263332.db2.gz JPIHFLSLXAHBAG-UHFFFAOYSA-N 1 2 251.315 0.727 50 0 CCAALO O=C(Cc1n[nH]c(=O)c2ccccc12)NCCn1cc[nH+]c1 ZINC000043946506 348315871 /nfs/dbraw/zinc/31/58/71/348315871.db2.gz UWRHPEPPYNOURB-UHFFFAOYSA-N 1 2 297.318 0.479 50 0 CCAALO C[C@H](CO)NC(=O)NCc1ccc(N2CCCC2)[nH+]c1 ZINC000044953876 348330586 /nfs/dbraw/zinc/33/05/86/348330586.db2.gz OAADKKQNCNOTTL-LLVKDONJSA-N 1 2 278.356 0.862 50 0 CCAALO CCN(CC)c1ccc(CNS(C)(=O)=O)c[nH+]1 ZINC000060757100 348647236 /nfs/dbraw/zinc/64/72/36/348647236.db2.gz LQEWCJNATNXVHW-UHFFFAOYSA-N 1 2 257.359 0.977 50 0 CCAALO CCCC[N@H+](CC(N)=O)CC(=O)NCc1ccccc1 ZINC000058913507 348634812 /nfs/dbraw/zinc/63/48/12/348634812.db2.gz HPZVQUCUCXMDBX-UHFFFAOYSA-N 1 2 277.368 0.890 50 0 CCAALO CCCC[N@@H+](CC(N)=O)CC(=O)NCc1ccccc1 ZINC000058913507 348634817 /nfs/dbraw/zinc/63/48/17/348634817.db2.gz HPZVQUCUCXMDBX-UHFFFAOYSA-N 1 2 277.368 0.890 50 0 CCAALO CN(C)c1ncnc2c1C[N@H+](Cc1ccn(C)c(=O)c1)CC2 ZINC000065538666 348721432 /nfs/dbraw/zinc/72/14/32/348721432.db2.gz PEVZWUCYXSCVDF-UHFFFAOYSA-N 1 2 299.378 0.800 50 0 CCAALO CN(C)c1ncnc2c1C[N@@H+](Cc1ccn(C)c(=O)c1)CC2 ZINC000065538666 348721434 /nfs/dbraw/zinc/72/14/34/348721434.db2.gz PEVZWUCYXSCVDF-UHFFFAOYSA-N 1 2 299.378 0.800 50 0 CCAALO C[C@H](NC(=O)C[N@@H+]1CCc2sccc2C1)C(N)=O ZINC000065612180 348724108 /nfs/dbraw/zinc/72/41/08/348724108.db2.gz NDVBPCCUVSPDDK-QMMMGPOBSA-N 1 2 267.354 0.096 50 0 CCAALO C[C@H](NC(=O)C[N@H+]1CCc2sccc2C1)C(N)=O ZINC000065612180 348724109 /nfs/dbraw/zinc/72/41/09/348724109.db2.gz NDVBPCCUVSPDDK-QMMMGPOBSA-N 1 2 267.354 0.096 50 0 CCAALO CN(C)NCc1cccc(OCC[NH+]2CCOCC2)c1 ZINC000067603622 348778696 /nfs/dbraw/zinc/77/86/96/348778696.db2.gz HQTTUHOUVIHDRD-UHFFFAOYSA-N 1 2 279.384 0.964 50 0 CCAALO O=C(c1cnccn1)N1CC[NH+](CCc2ccncc2)CC1 ZINC000069443377 348845910 /nfs/dbraw/zinc/84/59/10/348845910.db2.gz XXSAOPSAOQMWCV-UHFFFAOYSA-N 1 2 297.362 0.872 50 0 CCAALO CCOC[C@@H](O)C[NH+]1CCN(C(=O)c2ccoc2)CC1 ZINC000069744074 348859581 /nfs/dbraw/zinc/85/95/81/348859581.db2.gz PKLRLHXUGKRJPP-ZDUSSCGKSA-N 1 2 282.340 0.435 50 0 CCAALO CN(C)c1nc(N)nc(C[N@H+](C)C[C@H]2CCCO2)n1 ZINC000069918740 348866359 /nfs/dbraw/zinc/86/63/59/348866359.db2.gz AGXXJKYALCIHTI-SECBINFHSA-N 1 2 266.349 0.131 50 0 CCAALO CN(C)c1nc(N)nc(C[N@@H+](C)C[C@H]2CCCO2)n1 ZINC000069918740 348866362 /nfs/dbraw/zinc/86/63/62/348866362.db2.gz AGXXJKYALCIHTI-SECBINFHSA-N 1 2 266.349 0.131 50 0 CCAALO Cn1cc([C@H]2CCC[N@@H+]2CCS(C)(=O)=O)cn1 ZINC000069975664 348867964 /nfs/dbraw/zinc/86/79/64/348867964.db2.gz NQQRVPSBJIUAOZ-LLVKDONJSA-N 1 2 257.359 0.602 50 0 CCAALO Cn1cc([C@H]2CCC[N@H+]2CCS(C)(=O)=O)cn1 ZINC000069975664 348867968 /nfs/dbraw/zinc/86/79/68/348867968.db2.gz NQQRVPSBJIUAOZ-LLVKDONJSA-N 1 2 257.359 0.602 50 0 CCAALO C[C@@H]1CN(C(=O)COCC2CC2)C[C@@H]1[NH+]1CCOCC1 ZINC000076052835 349066576 /nfs/dbraw/zinc/06/65/76/349066576.db2.gz RLWKKYOMVHHAJR-OCCSQVGLSA-N 1 2 282.384 0.592 50 0 CCAALO CC(C)n1nc2c(cc1=O)C[N@@H+](CCS(C)(=O)=O)CC2 ZINC000076064430 349067453 /nfs/dbraw/zinc/06/74/53/349067453.db2.gz GUVIDDKGAHLSBO-UHFFFAOYSA-N 1 2 299.396 0.227 50 0 CCAALO CC(C)n1nc2c(cc1=O)C[N@H+](CCS(C)(=O)=O)CC2 ZINC000076064430 349067456 /nfs/dbraw/zinc/06/74/56/349067456.db2.gz GUVIDDKGAHLSBO-UHFFFAOYSA-N 1 2 299.396 0.227 50 0 CCAALO C[C@@H](NS(N)(=O)=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000089904949 349412201 /nfs/dbraw/zinc/41/22/01/349412201.db2.gz AOGZJMQWOHLKAY-SECBINFHSA-N 1 2 266.326 0.726 50 0 CCAALO Cc1oncc1CN1CC[NH+]([C@H](C)C(=O)NC2CC2)CC1 ZINC000128177154 350186687 /nfs/dbraw/zinc/18/66/87/350186687.db2.gz ZCNNRDCVXUFEIN-LLVKDONJSA-N 1 2 292.383 0.768 50 0 CCAALO Cc1oncc1C[NH+]1CCN([C@H](C)C(=O)NC2CC2)CC1 ZINC000128177154 350186691 /nfs/dbraw/zinc/18/66/91/350186691.db2.gz ZCNNRDCVXUFEIN-LLVKDONJSA-N 1 2 292.383 0.768 50 0 CCAALO O=C(c1ccc2nccn2c1)N1CC[NH+](CCO)CC1 ZINC000091625557 180209286 /nfs/dbraw/zinc/20/92/86/180209286.db2.gz QAEPYGFBFKQPFT-UHFFFAOYSA-N 1 2 274.324 0.084 50 0 CCAALO C[C@@H](O)C[N@@H+]1CCN(S(=O)(=O)c2ccco2)[C@H](C)C1 ZINC000170618036 350849447 /nfs/dbraw/zinc/84/94/47/350849447.db2.gz LAQLPLMQVXULII-GHMZBOCLSA-N 1 2 288.369 0.355 50 0 CCAALO C[C@@H](O)C[N@H+]1CCN(S(=O)(=O)c2ccco2)[C@H](C)C1 ZINC000170618036 350849450 /nfs/dbraw/zinc/84/94/50/350849450.db2.gz LAQLPLMQVXULII-GHMZBOCLSA-N 1 2 288.369 0.355 50 0 CCAALO Cc1cnn(C[C@H]2C[N@H+](C[C@H](O)C(F)(F)F)CCO2)c1 ZINC000181692101 351331939 /nfs/dbraw/zinc/33/19/39/351331939.db2.gz FZTAAIZCGYBDNQ-MNOVXSKESA-N 1 2 293.289 0.816 50 0 CCAALO Cc1cnn(C[C@H]2C[N@@H+](C[C@H](O)C(F)(F)F)CCO2)c1 ZINC000181692101 351331942 /nfs/dbraw/zinc/33/19/42/351331942.db2.gz FZTAAIZCGYBDNQ-MNOVXSKESA-N 1 2 293.289 0.816 50 0 CCAALO O=C(NCCCn1cc[nH+]c1)c1ccn2nnnc2c1 ZINC000214973835 351933626 /nfs/dbraw/zinc/93/36/26/351933626.db2.gz DBQPPTPYRLXZPK-UHFFFAOYSA-N 1 2 271.284 0.141 50 0 CCAALO Nc1nc(N2CCOCC2)cc(-c2cncnc2)[nH+]1 ZINC000215140334 351934940 /nfs/dbraw/zinc/93/49/40/351934940.db2.gz FVANSBYWUBWMNH-UHFFFAOYSA-N 1 2 258.285 0.352 50 0 CCAALO CCCn1cc[nH+]c1CN(C)[C@H]1CCS(=O)(=O)C1 ZINC000215500304 351935717 /nfs/dbraw/zinc/93/57/17/351935717.db2.gz NWLKDNFFEKTAPY-NSHDSACASA-N 1 2 271.386 0.912 50 0 CCAALO OCCN(c1cc(N2CCOCC2)[nH+]cn1)C1CCC1 ZINC000225489719 352007533 /nfs/dbraw/zinc/00/75/33/352007533.db2.gz NGFNEIHJJNXOLX-UHFFFAOYSA-N 1 2 278.356 0.664 50 0 CCAALO OCCN(c1cc(N2CCOCC2)nc[nH+]1)C1CCC1 ZINC000225489719 352007536 /nfs/dbraw/zinc/00/75/36/352007536.db2.gz NGFNEIHJJNXOLX-UHFFFAOYSA-N 1 2 278.356 0.664 50 0 CCAALO CC[C@@H](Cn1cc[nH+]c1)NC(=O)c1cc(CO)ccn1 ZINC000218792085 351962372 /nfs/dbraw/zinc/96/23/72/351962372.db2.gz RGGRHMLYYWREMI-LBPRGKRZSA-N 1 2 274.324 0.979 50 0 CCAALO C[C@@H](NC(=O)C[N@H+](C)Cc1cccnc1)c1nncn1C ZINC000223703845 351989142 /nfs/dbraw/zinc/98/91/42/351989142.db2.gz RSUFUMPOVAALRR-LLVKDONJSA-N 1 2 288.355 0.519 50 0 CCAALO C[C@@H](NC(=O)C[N@@H+](C)Cc1cccnc1)c1nncn1C ZINC000223703845 351989146 /nfs/dbraw/zinc/98/91/46/351989146.db2.gz RSUFUMPOVAALRR-LLVKDONJSA-N 1 2 288.355 0.519 50 0 CCAALO Cc1nc(N(CCO)[C@H]2CCO[C@@H]2C)nc(N(C)C)[nH+]1 ZINC000225463670 352006320 /nfs/dbraw/zinc/00/63/20/352006320.db2.gz UFAFFYOQHVFBHQ-KOLCDFICSA-N 1 2 281.360 0.222 50 0 CCAALO Cc1nc(N(C)C)nc(N(CCO)[C@H]2CCO[C@@H]2C)[nH+]1 ZINC000225463670 352006322 /nfs/dbraw/zinc/00/63/22/352006322.db2.gz UFAFFYOQHVFBHQ-KOLCDFICSA-N 1 2 281.360 0.222 50 0 CCAALO C[C@@H]1C[N@H+](C[C@@H](O)c2cccc(Cl)c2)C[C@@H](C(N)=O)O1 ZINC000229947665 352098268 /nfs/dbraw/zinc/09/82/68/352098268.db2.gz QDBSRRYYZQYPOA-WQAKAFBOSA-N 1 2 298.770 0.948 50 0 CCAALO C[C@@H]1C[N@@H+](C[C@@H](O)c2cccc(Cl)c2)C[C@@H](C(N)=O)O1 ZINC000229947665 352098270 /nfs/dbraw/zinc/09/82/70/352098270.db2.gz QDBSRRYYZQYPOA-WQAKAFBOSA-N 1 2 298.770 0.948 50 0 CCAALO CCn1ccc(C[N@@H+]2CCCN(C(=O)COC)CC2)n1 ZINC000244898850 352315093 /nfs/dbraw/zinc/31/50/93/352315093.db2.gz ZCURJLDSRAXRGU-UHFFFAOYSA-N 1 2 280.372 0.584 50 0 CCAALO CCn1ccc(C[N@H+]2CCCN(C(=O)COC)CC2)n1 ZINC000244898850 352315096 /nfs/dbraw/zinc/31/50/96/352315096.db2.gz ZCURJLDSRAXRGU-UHFFFAOYSA-N 1 2 280.372 0.584 50 0 CCAALO Cn1cc(C(=O)N2CC[C@H](Oc3cc[nH+]cc3)C2)nn1 ZINC000245053552 352316731 /nfs/dbraw/zinc/31/67/31/352316731.db2.gz OZRXXDYKMLWCMP-NSHDSACASA-N 1 2 273.296 0.504 50 0 CCAALO Cn1ccc(NC(=O)CN(Cc2[nH+]ccn2C)C2CC2)n1 ZINC000243914676 352308518 /nfs/dbraw/zinc/30/85/18/352308518.db2.gz BJHSFDGPQIKSGD-UHFFFAOYSA-N 1 2 288.355 0.757 50 0 CCAALO Cn1cc[nH+]c1[C@@H](NC(=O)Cn1ccc(=O)cc1)C1CC1 ZINC000244674003 352310550 /nfs/dbraw/zinc/31/05/50/352310550.db2.gz HZQAMLPQCBDZCO-AWEZNQCLSA-N 1 2 286.335 0.849 50 0 CCAALO O=C(c1ccc2[nH+]ccn2c1)N1CCOC[C@H]1CO ZINC000244742048 352312178 /nfs/dbraw/zinc/31/21/78/352312178.db2.gz OBCZCVOUZJZZKM-LLVKDONJSA-N 1 2 261.281 0.168 50 0 CCAALO CCO[C@H](C)C[N@H+](C)Cc1nc(C(=O)NC)no1 ZINC000252489989 352516430 /nfs/dbraw/zinc/51/64/30/352516430.db2.gz KGWSQDFVMQTFGA-MRVPVSSYSA-N 1 2 256.306 0.286 50 0 CCAALO CCO[C@H](C)C[N@@H+](C)Cc1nc(C(=O)NC)no1 ZINC000252489989 352516433 /nfs/dbraw/zinc/51/64/33/352516433.db2.gz KGWSQDFVMQTFGA-MRVPVSSYSA-N 1 2 256.306 0.286 50 0 CCAALO CCc1nc(CN2CC[NH+](CCn3cncn3)CC2)no1 ZINC000267396737 352765094 /nfs/dbraw/zinc/76/50/94/352765094.db2.gz PTUDJAKUFVGNTJ-UHFFFAOYSA-N 1 2 291.359 0.041 50 0 CCAALO C/C(=C\c1ccco1)C(=O)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000606444534 363288362 /nfs/dbraw/zinc/28/83/62/363288362.db2.gz RPNAMONNAXCYIQ-CNELAYHGSA-N 1 2 294.351 0.492 50 0 CCAALO CN(Cc1c[nH+]c2ccccn12)C(=O)CCCn1cnnn1 ZINC000299756215 354047858 /nfs/dbraw/zinc/04/78/58/354047858.db2.gz DRSWISANVFIVMT-UHFFFAOYSA-N 1 2 299.338 0.760 50 0 CCAALO CC[N@H+](CCC(=O)NC1CC1)Cc1noc(C)n1 ZINC000299784307 354051207 /nfs/dbraw/zinc/05/12/07/354051207.db2.gz IHPVWAOWGJXHMC-UHFFFAOYSA-N 1 2 252.318 0.869 50 0 CCAALO CC[N@@H+](CCC(=O)NC1CC1)Cc1noc(C)n1 ZINC000299784307 354051211 /nfs/dbraw/zinc/05/12/11/354051211.db2.gz IHPVWAOWGJXHMC-UHFFFAOYSA-N 1 2 252.318 0.869 50 0 CCAALO CC(C)c1[nH+]ccn1CCCNC(=O)c1cn[nH]n1 ZINC000299785315 354051440 /nfs/dbraw/zinc/05/14/40/354051440.db2.gz XKZXTDPEHVPJBQ-UHFFFAOYSA-N 1 2 262.317 0.945 50 0 CCAALO CC(C)c1[nH+]ccn1CCCNC(=O)c1cnn[nH]1 ZINC000299785315 354051445 /nfs/dbraw/zinc/05/14/45/354051445.db2.gz XKZXTDPEHVPJBQ-UHFFFAOYSA-N 1 2 262.317 0.945 50 0 CCAALO Nc1cc(N2CC[C@H]3[C@H](C2)OCc2cnnn23)[nH+]cn1 ZINC000299798545 354054627 /nfs/dbraw/zinc/05/46/27/354054627.db2.gz SVWSXKBKAFFGAP-UWVGGRQHSA-N 1 2 273.300 0.001 50 0 CCAALO O=C(CCn1cc[nH+]c1)N1CCC(Cn2ccnn2)CC1 ZINC000328777053 202051878 /nfs/dbraw/zinc/05/18/78/202051878.db2.gz FUILDFCXNCDYGV-UHFFFAOYSA-N 1 2 288.355 0.804 50 0 CCAALO C[N@@H+]1CCN(C(=O)c2noc3c2CCCC3)C[C@@H]1CO ZINC000585134063 359250810 /nfs/dbraw/zinc/25/08/10/359250810.db2.gz CEOZONPCQXHGGT-SNVBAGLBSA-N 1 2 279.340 0.302 50 0 CCAALO C[N@H+]1CCN(C(=O)c2noc3c2CCCC3)C[C@@H]1CO ZINC000585134063 359250811 /nfs/dbraw/zinc/25/08/11/359250811.db2.gz CEOZONPCQXHGGT-SNVBAGLBSA-N 1 2 279.340 0.302 50 0 CCAALO CC[N@@H+]1CCOC[C@@H]1C(=O)NCCc1ccco1 ZINC000330661125 203091092 /nfs/dbraw/zinc/09/10/92/203091092.db2.gz OJXFICMNJNUPGU-GFCCVEGCSA-N 1 2 252.314 0.659 50 0 CCAALO CC[N@H+]1CCOC[C@@H]1C(=O)NCCc1ccco1 ZINC000330661125 203091095 /nfs/dbraw/zinc/09/10/95/203091095.db2.gz OJXFICMNJNUPGU-GFCCVEGCSA-N 1 2 252.314 0.659 50 0 CCAALO CNC(=O)C[C@@H](C)[N@H+](C)Cc1cc(=O)n2[nH]c(C)cc2n1 ZINC000334159709 206120307 /nfs/dbraw/zinc/12/03/07/206120307.db2.gz UVQRIJYBWBHGBH-SNVBAGLBSA-N 1 2 291.355 0.287 50 0 CCAALO CNC(=O)C[C@@H](C)[N@@H+](C)Cc1cc(=O)n2[nH]c(C)cc2n1 ZINC000334159709 206120309 /nfs/dbraw/zinc/12/03/09/206120309.db2.gz UVQRIJYBWBHGBH-SNVBAGLBSA-N 1 2 291.355 0.287 50 0 CCAALO COC(=O)[C@@H]1C[C@@H](O)CN1Cc1cn2cc(C)ccc2[nH+]1 ZINC000096460057 533041258 /nfs/dbraw/zinc/04/12/58/533041258.db2.gz AYQOWBONHYFQCX-OLZOCXBDSA-N 1 2 289.335 0.751 50 0 CCAALO Cc1ccccc1C[N@@H+](C)CN1C(=O)C(=O)N(C)C1=O ZINC000023384039 388804323 /nfs/dbraw/zinc/80/43/23/388804323.db2.gz PFOMZFLESUBXNV-UHFFFAOYSA-N 1 2 275.308 0.805 50 0 CCAALO Cc1ccccc1C[N@H+](C)CN1C(=O)C(=O)N(C)C1=O ZINC000023384039 388804325 /nfs/dbraw/zinc/80/43/25/388804325.db2.gz PFOMZFLESUBXNV-UHFFFAOYSA-N 1 2 275.308 0.805 50 0 CCAALO c1nnc2ccc(N3CCN(c4cccc[nH+]4)CC3)nn12 ZINC000005068543 388761470 /nfs/dbraw/zinc/76/14/70/388761470.db2.gz NSRQVSWZAROVMO-UHFFFAOYSA-N 1 2 281.323 0.846 50 0 CCAALO CC(Nc1[nH+]cccc1C)=C1C(=O)NC(=O)NC1=O ZINC000010272054 388767160 /nfs/dbraw/zinc/76/71/60/388767160.db2.gz RLQQLEASTUYLFK-UHFFFAOYSA-N 1 2 260.253 0.442 50 0 CCAALO O=C(NCCc1cn2ccccc2[nH+]1)[C@H]1CCC(=O)NC1 ZINC000048112693 388886713 /nfs/dbraw/zinc/88/67/13/388886713.db2.gz KQCZTYDSWBLVPS-NSHDSACASA-N 1 2 286.335 0.519 50 0 CCAALO C[C@@H](C[N@@H+]1CCc2ccccc2C1)NC(=O)c1cnn[nH]1 ZINC000072122450 388959681 /nfs/dbraw/zinc/95/96/81/388959681.db2.gz QQSVDWBFPQXCSM-NSHDSACASA-N 1 2 285.351 0.981 50 0 CCAALO C[C@@H](C[N@H+]1CCc2ccccc2C1)NC(=O)c1cnn[nH]1 ZINC000072122450 388959682 /nfs/dbraw/zinc/95/96/82/388959682.db2.gz QQSVDWBFPQXCSM-NSHDSACASA-N 1 2 285.351 0.981 50 0 CCAALO OC[C@]1(O)CCC[N@H+](Cc2nc3ccccc3[nH]2)C1 ZINC000072474348 388964802 /nfs/dbraw/zinc/96/48/02/388964802.db2.gz AIJHIDBTOJWODR-AWEZNQCLSA-N 1 2 261.325 0.882 50 0 CCAALO OC[C@]1(O)CCC[N@@H+](Cc2nc3ccccc3[nH]2)C1 ZINC000072474348 388964806 /nfs/dbraw/zinc/96/48/06/388964806.db2.gz AIJHIDBTOJWODR-AWEZNQCLSA-N 1 2 261.325 0.882 50 0 CCAALO CCC(=O)N[C@@H]1CCCN(c2[nH+]cnc3c2cnn3C)C1 ZINC000065437002 388943365 /nfs/dbraw/zinc/94/33/65/388943365.db2.gz HRPKQANKRBDYBJ-SNVBAGLBSA-N 1 2 288.355 0.858 50 0 CCAALO NC(=O)C[N@@H+]1CCCN(C(=O)/C=C\c2ccccc2)CC1 ZINC000096258921 389058185 /nfs/dbraw/zinc/05/81/85/389058185.db2.gz SHDAGVSKLRPKIL-FPLPWBNLSA-N 1 2 287.363 0.719 50 0 CCAALO NC(=O)C[N@H+]1CCCN(C(=O)/C=C\c2ccccc2)CC1 ZINC000096258921 389058189 /nfs/dbraw/zinc/05/81/89/389058189.db2.gz SHDAGVSKLRPKIL-FPLPWBNLSA-N 1 2 287.363 0.719 50 0 CCAALO O=S1(=O)C[C@H]([N@@H+]2CCc3ccccc3C2)[C@H](O)C1 ZINC000106589159 389093334 /nfs/dbraw/zinc/09/33/34/389093334.db2.gz IKGQMOBLZRIEQN-QWHCGFSZSA-N 1 2 267.350 0.203 50 0 CCAALO O=S1(=O)C[C@H]([N@H+]2CCc3ccccc3C2)[C@H](O)C1 ZINC000106589159 389093336 /nfs/dbraw/zinc/09/33/36/389093336.db2.gz IKGQMOBLZRIEQN-QWHCGFSZSA-N 1 2 267.350 0.203 50 0 CCAALO Cc1cc(C)c(C(=O)NC[C@@H](O)C[NH+]2CCOCC2)[nH]1 ZINC000095442307 389042820 /nfs/dbraw/zinc/04/28/20/389042820.db2.gz FMAJVLHPNJRQKK-GFCCVEGCSA-N 1 2 281.356 0.054 50 0 CCAALO CO[C@@H]1CCOC[C@H]1NC(=O)C[N@H+](C)Cc1ccccn1 ZINC000219531396 389137628 /nfs/dbraw/zinc/13/76/28/389137628.db2.gz QBJQEJNGXWBGMZ-ZIAGYGMSSA-N 1 2 293.367 0.434 50 0 CCAALO CO[C@@H]1CCOC[C@H]1NC(=O)C[N@@H+](C)Cc1ccccn1 ZINC000219531396 389137630 /nfs/dbraw/zinc/13/76/30/389137630.db2.gz QBJQEJNGXWBGMZ-ZIAGYGMSSA-N 1 2 293.367 0.434 50 0 CCAALO CC(=O)NC[C@@H]1C[N@H+](Cc2ccc3c[nH]nc3c2)CCO1 ZINC000179709904 389662124 /nfs/dbraw/zinc/66/21/24/389662124.db2.gz FNPKRRBLBUNNFQ-CQSZACIVSA-N 1 2 288.351 0.900 50 0 CCAALO CC(=O)NC[C@@H]1C[N@@H+](Cc2ccc3c[nH]nc3c2)CCO1 ZINC000179709904 389662128 /nfs/dbraw/zinc/66/21/28/389662128.db2.gz FNPKRRBLBUNNFQ-CQSZACIVSA-N 1 2 288.351 0.900 50 0 CCAALO O=C(Cn1cncn1)N1CCC[C@@H](Oc2cc[nH+]cc2)C1 ZINC000575606249 390843394 /nfs/dbraw/zinc/84/33/94/390843394.db2.gz TVZTWAULRHOQAC-CYBMUJFWSA-N 1 2 287.323 0.743 50 0 CCAALO CC(C)C(=O)NCC[NH+]1CCN(c2ncccn2)CC1 ZINC000091393922 135068806 /nfs/dbraw/zinc/06/88/06/135068806.db2.gz CDVGAKSOLJVUMR-UHFFFAOYSA-N 1 2 277.372 0.371 50 0 CCAALO C[N@H+](CC(=O)N[C@H]1C[C@@H]2OCC[C@H]12)Cc1cccnc1 ZINC000223046474 397437444 /nfs/dbraw/zinc/43/74/44/397437444.db2.gz WVZLEYCUCJCUDC-RDBSUJKOSA-N 1 2 275.352 0.807 50 0 CCAALO C[N@@H+](CC(=O)N[C@H]1C[C@@H]2OCC[C@H]12)Cc1cccnc1 ZINC000223046474 397437450 /nfs/dbraw/zinc/43/74/50/397437450.db2.gz WVZLEYCUCJCUDC-RDBSUJKOSA-N 1 2 275.352 0.807 50 0 CCAALO NNc1ccc(S(=O)(=O)N2CCCCC2)c[nH+]1 ZINC000006122039 170177632 /nfs/dbraw/zinc/17/76/32/170177632.db2.gz HJXKJGDGWPGQCK-UHFFFAOYSA-N 1 2 256.331 0.542 50 0 CCAALO CCCn1c(N)c(C(=O)C[NH+]2CCCCC2)c(=O)[nH]c1=O ZINC000006626278 170219894 /nfs/dbraw/zinc/21/98/94/170219894.db2.gz BRKAWFBHHURTSR-UHFFFAOYSA-N 1 2 294.355 0.197 50 0 CCAALO C[C@H](Cc1ccco1)NC(=O)NCC[NH+]1CCOCC1 ZINC000044946680 411631585 /nfs/dbraw/zinc/63/15/85/411631585.db2.gz FTGHMBWQHVICKY-GFCCVEGCSA-N 1 2 281.356 0.842 50 0 CCAALO C[N@@H+]1CCN(C(=O)c2cnc(N)s2)CC1(C)C ZINC000584895357 411834788 /nfs/dbraw/zinc/83/47/88/411834788.db2.gz AKBZOACEUPCKHX-UHFFFAOYSA-N 1 2 254.359 0.892 50 0 CCAALO C[N@H+]1CCN(C(=O)c2cnc(N)s2)CC1(C)C ZINC000584895357 411834792 /nfs/dbraw/zinc/83/47/92/411834792.db2.gz AKBZOACEUPCKHX-UHFFFAOYSA-N 1 2 254.359 0.892 50 0 CCAALO CS(=O)(=O)N1CC[NH+](Cc2ccsc2)CC1 ZINC000020275208 171132013 /nfs/dbraw/zinc/13/20/13/171132013.db2.gz WWYLNEBAEJAWRR-UHFFFAOYSA-N 1 2 260.384 0.825 50 0 CCAALO CS(=O)(=O)N1CC[NH+](CCc2ccccc2)CC1 ZINC000020275202 171132294 /nfs/dbraw/zinc/13/22/94/171132294.db2.gz DAEIBELHHAUOIH-UHFFFAOYSA-N 1 2 268.382 0.806 50 0 CCAALO NNc1ccc(S(=O)(=O)NC2CCCC2)c[nH+]1 ZINC000020282921 171132867 /nfs/dbraw/zinc/13/28/67/171132867.db2.gz RYYWCZJCUNZWCF-UHFFFAOYSA-N 1 2 256.331 0.588 50 0 CCAALO O=c1cc(CO)oc(C[NH+]2CCSCC2)c1O ZINC000020366966 171165279 /nfs/dbraw/zinc/16/52/79/171165279.db2.gz OZONZCZNBPWZAN-UHFFFAOYSA-N 1 2 257.311 0.387 50 0 CCAALO O=c1c2ccccc2ncn1CC[NH+]1CCOCC1 ZINC000020722723 171270358 /nfs/dbraw/zinc/27/03/58/171270358.db2.gz GWZVUMCADVZMAI-UHFFFAOYSA-N 1 2 259.309 0.729 50 0 CCAALO C[C@H]1C[NH+](CC(=O)NC(=O)NCc2ccco2)C[C@H](C)O1 ZINC000021821984 171334713 /nfs/dbraw/zinc/33/47/13/171334713.db2.gz RWPKLHMFFWEHLC-QWRGUYRKSA-N 1 2 295.339 0.715 50 0 CCAALO O=C(C1=NNC(=O)CC1)N1CC[NH+](Cc2ccco2)CC1 ZINC000037497077 173236392 /nfs/dbraw/zinc/23/63/92/173236392.db2.gz IDMYNLXCQJDVNX-UHFFFAOYSA-N 1 2 290.323 0.190 50 0 CCAALO C[C@@H](CNC(=O)CCn1cccn1)[NH+]1CCOCC1 ZINC000040512881 174305343 /nfs/dbraw/zinc/30/53/43/174305343.db2.gz HZIACTSVNNWIOU-LBPRGKRZSA-N 1 2 266.345 0.110 50 0 CCAALO CCCn1nc(C(=O)N[C@H](C)Cn2cc[nH+]c2)ccc1=O ZINC000040522595 174311199 /nfs/dbraw/zinc/31/11/99/174311199.db2.gz QZSYPZFJFQOXQR-LLVKDONJSA-N 1 2 289.339 0.668 50 0 CCAALO C[C@H](C(=O)NCC[NH+]1C[C@@H](C)O[C@H](C)C1)n1cncn1 ZINC000044908944 175275451 /nfs/dbraw/zinc/27/54/51/175275451.db2.gz XNSBTSZKOIFSGO-IJLUTSLNSA-N 1 2 281.360 0.065 50 0 CCAALO Cc1cc(NC(=O)N[C@@H](C)C[NH+]2CCOCC2)no1 ZINC000044936972 175281560 /nfs/dbraw/zinc/28/15/60/175281560.db2.gz KCSPXMKEARKNHB-VIFPVBQESA-N 1 2 268.317 0.825 50 0 CCAALO CC(C)NC(=O)NC[C@]1([NH+]2CCOCC2)CCSC1 ZINC000044945339 175282772 /nfs/dbraw/zinc/28/27/72/175282772.db2.gz RRXLMIWSZNETKO-CYBMUJFWSA-N 1 2 287.429 0.902 50 0 CCAALO COC(=O)CCCNC(=O)C[N@@H+]1C[C@@H](C)OC[C@H]1C ZINC000045785228 175383450 /nfs/dbraw/zinc/38/34/50/175383450.db2.gz SCKNHGJSKSWONG-GHMZBOCLSA-N 1 2 272.345 0.165 50 0 CCAALO COC(=O)CCCNC(=O)C[N@H+]1C[C@@H](C)OC[C@H]1C ZINC000045785228 175383451 /nfs/dbraw/zinc/38/34/51/175383451.db2.gz SCKNHGJSKSWONG-GHMZBOCLSA-N 1 2 272.345 0.165 50 0 CCAALO COc1ccc(NC(=O)[C@H]2C[NH2+]CC(=O)N2)c(C)c1 ZINC000071681668 176245656 /nfs/dbraw/zinc/24/56/56/176245656.db2.gz LLOMAQDXYPGWCH-LLVKDONJSA-N 1 2 263.297 0.030 50 0 CCAALO COC(=O)[C@@H]1C[C@@H](O)C[N@@H+]1CCc1ccccn1 ZINC000071897130 176292323 /nfs/dbraw/zinc/29/23/23/176292323.db2.gz XAMNXDDKBKHVOV-NEPJUHHUSA-N 1 2 250.298 0.232 50 0 CCAALO COC(=O)[C@@H]1C[C@@H](O)C[N@H+]1CCc1ccccn1 ZINC000071897130 176292325 /nfs/dbraw/zinc/29/23/25/176292325.db2.gz XAMNXDDKBKHVOV-NEPJUHHUSA-N 1 2 250.298 0.232 50 0 CCAALO COCCOCC[NH+]1CCN(C(=O)C2CCC2)CC1 ZINC000079412995 544474033 /nfs/dbraw/zinc/47/40/33/544474033.db2.gz OIERZXWMSCWPBC-UHFFFAOYSA-N 1 2 270.373 0.594 50 0 CCAALO CCc1nnc([C@H]2C[N@H+](CCn3cccn3)CCO2)[nH]1 ZINC000083830160 544488664 /nfs/dbraw/zinc/48/86/64/544488664.db2.gz VNXVRHXXFFHLQG-LLVKDONJSA-N 1 2 276.344 0.637 50 0 CCAALO CCc1nnc([C@H]2C[N@@H+](CCn3cccn3)CCO2)[nH]1 ZINC000083830160 544488668 /nfs/dbraw/zinc/48/86/68/544488668.db2.gz VNXVRHXXFFHLQG-LLVKDONJSA-N 1 2 276.344 0.637 50 0 CCAALO Cc1nc(CN2CC[NH+](CCn3cncn3)CC2)oc1C ZINC000328615828 545017668 /nfs/dbraw/zinc/01/76/68/545017668.db2.gz RYYBYFNRSQHPOB-UHFFFAOYSA-N 1 2 290.371 0.701 50 0 CCAALO c1cnc(CN2CCC[C@H]2C[NH+]2CCOCC2)nc1 ZINC000192044372 335089122 /nfs/dbraw/zinc/08/91/22/335089122.db2.gz OPSSNNBVWFVLIG-ZDUSSCGKSA-N 1 2 262.357 0.773 50 0 CCAALO c1cnc(C[N@H+]2CCC[C@H]2CN2CCOCC2)nc1 ZINC000192044372 335089119 /nfs/dbraw/zinc/08/91/19/335089119.db2.gz OPSSNNBVWFVLIG-ZDUSSCGKSA-N 1 2 262.357 0.773 50 0 CCAALO c1cnc(C[N@@H+]2CCC[C@H]2CN2CCOCC2)nc1 ZINC000192044372 335089121 /nfs/dbraw/zinc/08/91/21/335089121.db2.gz OPSSNNBVWFVLIG-ZDUSSCGKSA-N 1 2 262.357 0.773 50 0 CCAALO O=c1[nH]c(=S)c2c(n1CC[NH+]1CCOCC1)CCC2 ZINC000008737562 280385866 /nfs/dbraw/zinc/38/58/66/280385866.db2.gz HFXPMBLCCWIDFD-UHFFFAOYSA-N 1 2 281.381 0.727 50 0 CCAALO C[C@H]1C[N@@H+]([C@H]2CCC(=O)NC2=O)CCN1CC(F)(F)F ZINC000240534528 300293632 /nfs/dbraw/zinc/29/36/32/300293632.db2.gz GOHMJIBGZHGODS-IUCAKERBSA-N 1 2 293.289 0.360 50 0 CCAALO C[C@H]1C[N@H+]([C@H]2CCC(=O)NC2=O)CCN1CC(F)(F)F ZINC000240534528 300293635 /nfs/dbraw/zinc/29/36/35/300293635.db2.gz GOHMJIBGZHGODS-IUCAKERBSA-N 1 2 293.289 0.360 50 0 CCAALO Cc1cc(CC(=O)N(C)CC[NH+]2CCOCC2)on1 ZINC000553429021 334384259 /nfs/dbraw/zinc/38/42/59/334384259.db2.gz LPDLDKXOCJGJHP-UHFFFAOYSA-N 1 2 267.329 0.316 50 0 CCAALO CC[C@@H](NC(=O)NCc1nn[nH]n1)c1[nH]cc(C)[nH+]1 ZINC000670469141 545237114 /nfs/dbraw/zinc/23/71/14/545237114.db2.gz JFVASZMLWVCILN-SSDOTTSWSA-N 1 2 264.293 0.182 50 0 CCAALO Cc1[nH]nc2c1C[N@H+](CC(=O)N1C[C@@H](C)O[C@@H](C)C1)CC2 ZINC000670471158 545237201 /nfs/dbraw/zinc/23/72/01/545237201.db2.gz APVXAJPNVRIQTL-PHIMTYICSA-N 1 2 292.383 0.712 50 0 CCAALO Cc1[nH]nc2c1C[N@@H+](CC(=O)N1C[C@@H](C)O[C@@H](C)C1)CC2 ZINC000670471158 545237202 /nfs/dbraw/zinc/23/72/02/545237202.db2.gz APVXAJPNVRIQTL-PHIMTYICSA-N 1 2 292.383 0.712 50 0 CCAALO Cc1n[nH]c2c1C[N@H+](CC(=O)N1C[C@@H](C)O[C@@H](C)C1)CC2 ZINC000670471158 545237203 /nfs/dbraw/zinc/23/72/03/545237203.db2.gz APVXAJPNVRIQTL-PHIMTYICSA-N 1 2 292.383 0.712 50 0 CCAALO Cc1n[nH]c2c1C[N@@H+](CC(=O)N1C[C@@H](C)O[C@@H](C)C1)CC2 ZINC000670471158 545237204 /nfs/dbraw/zinc/23/72/04/545237204.db2.gz APVXAJPNVRIQTL-PHIMTYICSA-N 1 2 292.383 0.712 50 0 CCAALO COC[C@@]1(C(=O)[O-])CCC[N@@H+]1C[C@@H](O)C[NH+]1CCCC1 ZINC000685940565 545870657 /nfs/dbraw/zinc/87/06/57/545870657.db2.gz OHFYOGMXPGBCRY-GXTWGEPZSA-N 1 2 286.372 0.009 50 0 CCAALO COC[C@@]1(C(=O)[O-])CCC[N@H+]1C[C@@H](O)C[NH+]1CCCC1 ZINC000685940565 545870661 /nfs/dbraw/zinc/87/06/61/545870661.db2.gz OHFYOGMXPGBCRY-GXTWGEPZSA-N 1 2 286.372 0.009 50 0 CCAALO CN(C[C@@H](O)C[NH+]1CCOCC1)c1nccc2occc21 ZINC000170024345 581657555 /nfs/dbraw/zinc/65/75/55/581657555.db2.gz KHPJUHLQXMNCNS-GFCCVEGCSA-N 1 2 291.351 0.957 50 0 CCAALO O[C@H]1C[N@H+](Cc2ccncc2)C[C@@H]1N1CCSCC1 ZINC000072406927 622781251 /nfs/dbraw/zinc/78/12/51/622781251.db2.gz JAOTUGLMBOJADB-KBPBESRZSA-N 1 2 279.409 0.676 50 0 CCAALO O[C@H]1C[N@@H+](Cc2ccncc2)C[C@@H]1N1CCSCC1 ZINC000072406927 622781256 /nfs/dbraw/zinc/78/12/56/622781256.db2.gz JAOTUGLMBOJADB-KBPBESRZSA-N 1 2 279.409 0.676 50 0 CCAALO CS(=O)(=O)CC[N@@H+]1CC[C@](O)(c2ccccc2)C1 ZINC000824864263 821640152 /nfs/dbraw/zinc/64/01/52/821640152.db2.gz UVTJKOZLPLQUPH-CYBMUJFWSA-N 1 2 269.366 0.625 50 0 CCAALO CS(=O)(=O)CC[N@H+]1CC[C@](O)(c2ccccc2)C1 ZINC000824864263 821640155 /nfs/dbraw/zinc/64/01/55/821640155.db2.gz UVTJKOZLPLQUPH-CYBMUJFWSA-N 1 2 269.366 0.625 50 0 CCAALO O=C(NCc1n[nH]c(=O)[nH]1)C1CC[NH+](C2CCCC2)CC1 ZINC000827758237 821690057 /nfs/dbraw/zinc/69/00/57/821690057.db2.gz YIFHGJQFPABTFU-UHFFFAOYSA-N 1 2 293.371 0.781 50 0 CCAALO OCCC[C@H](CO)Nc1cc(N2CCCC2)nc[nH+]1 ZINC000952845409 841566805 /nfs/dbraw/zinc/56/68/05/841566805.db2.gz NRDREYDQABUKAR-LLVKDONJSA-N 1 2 266.345 0.622 50 0 CCAALO OCCC[C@H](CO)Nc1cc(N2CCCC2)[nH+]cn1 ZINC000952845409 841566812 /nfs/dbraw/zinc/56/68/12/841566812.db2.gz NRDREYDQABUKAR-LLVKDONJSA-N 1 2 266.345 0.622 50 0 CCAALO